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 1s7n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEIIPVSTT LELRAADESH VPALHQLVLK NKAWLQQSLD WPQYVTSQEE DATA SEQUENCE TRKHVQGNIL LHQRGYAKMY LIFCQNEMAG VLSFNAIEPI NKAAYIGYWL DATA SEQUENCE DESFQGQGIM SQSLQALMTH YARRGDIRRF VIKCRVDNQA SNAVARRNHF DATA SEQUENCE TLEGCMKQAE YLNGDYHDVN MYARIIDAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 1.479 121.387 119.914 -0.009 0.000 2.644 2 V HA 0.057 4.166 4.120 -0.018 0.000 0.305 2 V C 0.533 176.646 176.094 0.031 0.000 1.053 2 V CA 0.762 63.062 62.300 0.000 0.000 1.186 2 V CB 0.577 32.391 31.823 -0.015 0.000 0.895 2 V HN 0.784 nan 8.190 nan 0.000 0.490 3 E N 5.444 125.680 120.200 0.060 0.000 2.244 3 E HA 0.472 4.811 4.350 -0.018 0.000 0.260 3 E C -1.565 175.108 176.600 0.121 0.000 0.884 3 E CA -0.690 55.774 56.400 0.106 0.000 0.777 3 E CB 1.315 31.122 29.700 0.179 0.000 1.197 3 E HN 0.564 nan 8.360 nan 0.000 0.416 4 I N 5.489 126.094 120.570 0.058 0.000 2.474 4 I HA 0.422 4.581 4.170 -0.018 0.000 0.294 4 I C -0.097 175.979 176.117 -0.068 0.000 1.005 4 I CA -0.941 60.367 61.300 0.013 0.000 1.113 4 I CB 1.639 39.629 38.000 -0.017 0.000 1.289 4 I HN 0.609 nan 8.210 nan 0.000 0.436 5 I N 7.383 127.867 120.570 -0.144 0.000 2.382 5 I HA 0.268 4.427 4.170 -0.018 0.000 0.285 5 I C -2.126 173.891 176.117 -0.168 0.000 1.007 5 I CA -1.842 59.293 61.300 -0.275 0.000 1.142 5 I CB 2.033 39.728 38.000 -0.507 0.000 1.289 5 I HN 0.244 nan 8.210 nan 0.000 0.453 6 P HA 0.038 nan 4.420 nan 0.000 0.269 6 P C 0.175 177.429 177.300 -0.077 0.000 1.209 6 P CA 0.082 63.137 63.100 -0.075 0.000 0.776 6 P CB 2.028 33.699 31.700 -0.048 0.000 0.876 7 V N 0.561 120.440 119.914 -0.059 0.000 3.102 7 V HA 0.106 4.215 4.120 -0.018 0.000 0.225 7 V C 1.057 177.129 176.094 -0.037 0.000 1.301 7 V CA 1.418 63.684 62.300 -0.057 0.000 1.308 7 V CB 0.340 32.123 31.823 -0.065 0.000 1.129 7 V HN 0.868 nan 8.190 nan 0.000 0.502 8 S N -1.221 114.462 115.700 -0.028 0.000 2.703 8 S HA 0.181 4.640 4.470 -0.018 0.000 0.273 8 S C 0.829 175.422 174.600 -0.011 0.000 1.178 8 S CA 0.422 58.611 58.200 -0.018 0.000 0.838 8 S CB 1.024 64.215 63.200 -0.014 0.000 1.178 8 S HN 0.325 nan 8.310 nan 0.000 0.494 9 T N -0.153 114.397 114.554 -0.006 0.000 2.759 9 T HA -0.074 4.265 4.350 -0.018 0.000 0.269 9 T C 1.676 176.379 174.700 0.004 0.000 1.042 9 T CA 2.195 64.294 62.100 -0.001 0.000 1.140 9 T CB -1.338 67.531 68.868 0.001 0.000 0.864 9 T HN 1.095 nan 8.240 nan 0.000 0.455 10 T N -1.255 113.303 114.554 0.008 0.000 3.001 10 T HA 0.481 4.821 4.350 -0.018 0.000 0.251 10 T C 0.390 175.100 174.700 0.017 0.000 1.040 10 T CA -0.468 61.644 62.100 0.019 0.000 0.985 10 T CB -0.118 68.769 68.868 0.031 0.000 1.011 10 T HN 0.304 nan 8.240 nan 0.000 0.509 11 L N 2.098 123.322 121.223 0.001 0.000 2.346 11 L HA 0.728 5.057 4.340 -0.018 0.000 0.274 11 L C -0.599 176.263 176.870 -0.015 0.000 1.007 11 L CA -0.948 53.886 54.840 -0.009 0.000 0.818 11 L CB 1.982 44.023 42.059 -0.030 0.000 1.284 11 L HN 0.383 nan 8.230 nan 0.000 0.424 12 E N 2.965 123.164 120.200 -0.001 0.000 2.430 12 E HA 0.624 4.963 4.350 -0.018 0.000 0.279 12 E C -1.682 174.925 176.600 0.013 0.000 1.003 12 E CA -1.018 55.375 56.400 -0.012 0.000 0.801 12 E CB 2.278 31.970 29.700 -0.014 0.000 1.313 12 E HN 0.352 nan 8.360 nan 0.000 0.459 13 L N 1.349 122.556 121.223 -0.027 0.000 2.307 13 L HA 0.598 4.928 4.340 -0.018 0.000 0.284 13 L C -0.157 176.780 176.870 0.113 0.000 1.023 13 L CA -0.810 54.032 54.840 0.003 0.000 0.810 13 L CB 1.339 43.265 42.059 -0.221 0.000 1.231 13 L HN 0.422 nan 8.230 nan 0.000 0.423 14 R N 2.468 123.108 120.500 0.233 0.000 2.513 14 R HA 0.616 4.945 4.340 -0.018 0.000 0.301 14 R C -0.518 175.955 176.300 0.288 0.000 0.968 14 R CA -0.864 55.374 56.100 0.231 0.000 0.872 14 R CB 2.020 32.403 30.300 0.138 0.000 1.177 14 R HN 0.703 nan 8.270 nan 0.000 0.444 15 A N 2.293 125.259 122.820 0.243 0.000 2.565 15 A HA 0.326 4.635 4.320 -0.018 0.000 0.237 15 A C 0.557 178.134 177.584 -0.012 0.000 1.053 15 A CA 0.051 52.023 52.037 -0.107 0.000 0.755 15 A CB 0.088 18.926 19.000 -0.270 0.000 0.980 15 A HN 0.849 nan 8.150 nan 0.000 0.506 16 A N 3.011 125.770 122.820 -0.102 0.000 2.498 16 A HA 0.480 4.789 4.320 -0.018 0.000 0.239 16 A C 0.250 177.889 177.584 0.093 0.000 1.068 16 A CA 0.535 52.658 52.037 0.144 0.000 0.766 16 A CB -0.142 18.872 19.000 0.024 0.000 1.003 16 A HN 1.136 nan 8.150 nan 0.000 0.497 17 D N -0.086 120.420 120.400 0.177 0.000 2.610 17 D HA 0.257 4.886 4.640 -0.018 0.000 0.271 17 D C 0.401 176.643 176.300 -0.096 0.000 1.174 17 D CA -0.571 53.378 54.000 -0.085 0.000 0.949 17 D CB 0.216 40.898 40.800 -0.197 0.000 1.430 17 D HN 0.338 nan 8.370 nan 0.000 0.467 18 E N -0.194 119.952 120.200 -0.089 0.000 2.160 18 E HA -0.180 4.159 4.350 -0.018 0.000 0.195 18 E C 1.668 178.229 176.600 -0.065 0.000 0.991 18 E CA 1.792 58.161 56.400 -0.052 0.000 0.810 18 E CB -0.179 29.495 29.700 -0.043 0.000 0.742 18 E HN 0.576 nan 8.360 nan 0.000 0.466 19 S N -0.125 115.483 115.700 -0.153 0.000 2.474 19 S HA -0.127 4.332 4.470 -0.018 0.000 0.235 19 S C 1.480 176.039 174.600 -0.070 0.000 0.997 19 S CA 0.760 58.881 58.200 -0.131 0.000 0.949 19 S CB -0.465 62.625 63.200 -0.184 0.000 0.766 19 S HN 0.403 nan 8.310 nan 0.000 0.517 20 H N -0.045 119.062 119.070 0.062 0.000 2.548 20 H HA 0.238 4.783 4.556 -0.019 0.000 0.268 20 H C 1.919 177.303 175.328 0.092 0.000 0.975 20 H CA 0.539 56.647 56.048 0.100 0.000 1.195 20 H CB 0.100 29.928 29.762 0.110 0.000 1.397 20 H HN 0.235 nan 8.280 nan 0.000 0.572 21 V N 1.590 121.606 119.914 0.170 0.000 2.252 21 V HA -0.221 3.888 4.120 -0.018 0.000 0.249 21 V C -0.498 175.691 176.094 0.158 0.000 1.056 21 V CA 2.056 64.443 62.300 0.146 0.000 1.022 21 V CB -1.110 30.766 31.823 0.089 0.000 0.641 21 V HN 0.388 nan 8.190 nan 0.000 0.445 22 P HA -0.189 nan 4.420 nan 0.000 0.215 22 P C 1.674 179.078 177.300 0.173 0.000 1.157 22 P CA 2.261 65.443 63.100 0.136 0.000 0.874 22 P CB -0.195 31.564 31.700 0.098 0.000 0.790 23 A N -0.933 121.984 122.820 0.163 0.000 1.930 23 A HA -0.153 4.156 4.320 -0.018 0.000 0.217 23 A C 2.138 179.810 177.584 0.148 0.000 1.175 23 A CA 1.389 53.515 52.037 0.149 0.000 0.627 23 A CB -1.638 17.452 19.000 0.150 0.000 0.815 23 A HN 0.169 nan 8.150 nan 0.000 0.443 24 L N -0.854 120.467 121.223 0.163 0.000 2.046 24 L HA -0.143 4.186 4.340 -0.018 0.000 0.208 24 L C 2.272 179.286 176.870 0.239 0.000 1.077 24 L CA 2.822 57.764 54.840 0.171 0.000 0.747 24 L CB -0.901 41.252 42.059 0.158 0.000 0.896 24 L HN 0.589 nan 8.230 nan 0.000 0.432 25 H N -0.879 118.278 119.070 0.145 0.000 2.319 25 H HA -0.162 4.382 4.556 -0.019 0.000 0.299 25 H C 2.178 177.586 175.328 0.133 0.000 1.092 25 H CA 2.152 58.282 56.048 0.136 0.000 1.302 25 H CB 0.063 29.889 29.762 0.106 0.000 1.373 25 H HN 0.361 nan 8.280 nan 0.000 0.497 26 Q N -0.161 119.737 119.800 0.164 0.000 2.135 26 Q HA -0.121 4.209 4.340 -0.018 0.000 0.204 26 Q C 2.543 178.588 176.000 0.075 0.000 0.981 26 Q CA 1.082 56.938 55.803 0.089 0.000 0.856 26 Q CB -0.662 28.146 28.738 0.117 0.000 0.902 26 Q HN 0.418 nan 8.270 nan 0.000 0.425 27 L N -0.130 121.176 121.223 0.138 0.000 2.046 27 L HA -0.126 4.203 4.340 -0.018 0.000 0.208 27 L C 2.244 179.251 176.870 0.228 0.000 1.077 27 L CA 1.129 56.094 54.840 0.208 0.000 0.747 27 L CB -0.509 41.710 42.059 0.266 0.000 0.896 27 L HN -0.038 nan 8.230 nan 0.000 0.432 28 V N -0.470 119.558 119.914 0.190 0.000 2.295 28 V HA -0.316 3.793 4.120 -0.018 0.000 0.246 28 V C 2.465 178.509 176.094 -0.084 0.000 1.049 28 V CA 2.029 64.350 62.300 0.036 0.000 1.024 28 V CB -0.510 31.356 31.823 0.071 0.000 0.648 28 V HN 0.402 nan 8.190 nan 0.000 0.447 29 L N -0.028 121.119 121.223 -0.127 0.000 2.046 29 L HA -0.230 4.099 4.340 -0.018 0.000 0.208 29 L C 2.571 179.413 176.870 -0.047 0.000 1.077 29 L CA 2.121 56.889 54.840 -0.120 0.000 0.747 29 L CB -0.733 41.246 42.059 -0.133 0.000 0.896 29 L HN 0.342 nan 8.230 nan 0.000 0.432 30 K N 0.248 120.649 120.400 0.001 0.000 2.097 30 K HA -0.151 4.158 4.320 -0.018 0.000 0.206 30 K C 1.422 178.047 176.600 0.043 0.000 1.049 30 K CA 1.439 57.746 56.287 0.032 0.000 0.933 30 K CB 0.057 32.599 32.500 0.069 0.000 0.717 30 K HN 0.344 nan 8.250 nan 0.000 0.442 31 N N 0.677 119.406 118.700 0.049 0.000 2.230 31 N HA -0.031 4.698 4.740 -0.018 0.000 0.202 31 N C 0.904 176.397 175.510 -0.030 0.000 1.119 31 N CA 0.064 53.173 53.050 0.099 0.000 0.851 31 N CB 0.576 39.185 38.487 0.203 0.000 0.990 31 N HN 0.257 nan 8.380 nan 0.000 0.497 32 K N 1.755 122.090 120.400 -0.109 0.000 2.020 32 K HA -0.152 4.157 4.320 -0.018 0.000 0.212 32 K C 1.939 178.420 176.600 -0.199 0.000 1.050 32 K CA 1.625 57.787 56.287 -0.208 0.000 0.929 32 K CB 0.038 32.439 32.500 -0.164 0.000 0.714 32 K HN 0.063 nan 8.250 nan 0.000 0.443 33 A N 0.394 123.158 122.820 -0.095 0.000 1.877 33 A HA -0.201 4.109 4.320 -0.018 0.000 0.216 33 A C 1.943 179.489 177.584 -0.062 0.000 1.186 33 A CA 1.607 53.597 52.037 -0.078 0.000 0.620 33 A CB -1.104 17.882 19.000 -0.023 0.000 0.822 33 A HN 0.769 nan 8.150 nan 0.000 0.443 34 W N 0.516 121.718 121.300 -0.165 0.000 2.418 34 W HA -0.044 4.606 4.660 -0.015 0.000 0.292 34 W C 1.620 178.012 176.519 -0.213 0.000 1.213 34 W CA 1.492 58.746 57.345 -0.152 0.000 1.283 34 W CB -0.367 29.032 29.460 -0.102 0.000 1.119 34 W HN 0.222 nan 8.180 nan 0.000 0.542 35 L N 0.526 121.401 121.223 -0.581 0.000 2.131 35 L HA -0.229 4.100 4.340 -0.018 0.000 0.210 35 L C 2.563 178.968 176.870 -0.775 0.000 1.092 35 L CA 1.569 55.865 54.840 -0.907 0.000 0.759 35 L CB -0.909 40.598 42.059 -0.920 0.000 0.903 35 L HN 0.028 nan 8.230 nan 0.000 0.435 36 Q N -0.397 119.050 119.800 -0.588 0.000 2.364 36 Q HA -0.238 4.092 4.340 -0.018 0.000 0.209 36 Q C 2.144 177.883 176.000 -0.435 0.000 0.977 36 Q CA 1.163 56.661 55.803 -0.507 0.000 0.885 36 Q CB 0.069 28.585 28.738 -0.370 0.000 0.941 36 Q HN 0.545 nan 8.270 nan 0.000 0.464 37 Q N -1.496 118.046 119.800 -0.431 0.000 2.230 37 Q HA -0.041 4.288 4.340 -0.018 0.000 0.202 37 Q C 1.466 177.234 176.000 -0.387 0.000 0.963 37 Q CA 1.277 56.872 55.803 -0.348 0.000 0.866 37 Q CB 0.378 28.942 28.738 -0.290 0.000 0.931 37 Q HN 0.166 nan 8.270 nan 0.000 0.452 38 S N -0.573 114.829 115.700 -0.497 0.000 2.520 38 S HA 0.252 4.711 4.470 -0.018 0.000 0.219 38 S C 0.154 174.489 174.600 -0.442 0.000 1.028 38 S CA -0.060 57.880 58.200 -0.433 0.000 0.921 38 S CB 0.740 63.682 63.200 -0.430 0.000 0.844 38 S HN 0.088 nan 8.310 nan 0.000 0.495 39 L N 0.725 121.616 121.223 -0.553 0.000 2.422 39 L HA 0.467 4.797 4.340 -0.018 0.000 0.264 39 L C 0.588 177.094 176.870 -0.606 0.000 0.984 39 L CA -0.532 53.960 54.840 -0.580 0.000 0.819 39 L CB 1.958 43.503 42.059 -0.858 0.000 1.330 39 L HN -0.080 nan 8.230 nan 0.000 0.410 40 D N 1.612 121.764 120.400 -0.414 0.000 2.103 40 D HA -0.163 4.466 4.640 -0.018 0.000 0.199 40 D C 1.834 177.854 176.300 -0.466 0.000 0.978 40 D CA 1.542 55.352 54.000 -0.316 0.000 0.829 40 D CB 0.114 40.896 40.800 -0.029 0.000 0.981 40 D HN 0.622 nan 8.370 nan 0.000 0.464 41 W N 0.311 121.413 121.300 -0.330 0.000 2.350 41 W HA -0.017 4.630 4.660 -0.021 0.000 0.289 41 W C -1.226 175.023 176.519 -0.451 0.000 1.215 41 W CA 0.548 57.648 57.345 -0.408 0.000 1.236 41 W CB -2.284 27.083 29.460 -0.155 0.000 1.130 41 W HN 0.107 nan 8.180 nan 0.000 0.541 42 P HA -0.229 nan 4.420 nan 0.000 0.219 42 P C 1.845 178.945 177.300 -0.333 0.000 1.144 42 P CA 2.330 65.036 63.100 -0.657 0.000 0.806 42 P CB -0.358 30.768 31.700 -0.957 0.000 0.771 43 Q N -1.667 117.860 119.800 -0.455 0.000 2.050 43 Q HA -0.181 4.148 4.340 -0.018 0.000 0.202 43 Q C 1.418 177.345 176.000 -0.122 0.000 0.980 43 Q CA 1.339 56.930 55.803 -0.353 0.000 0.840 43 Q CB -0.404 28.024 28.738 -0.517 0.000 0.898 43 Q HN 0.351 nan 8.270 nan 0.000 0.424 44 Y N -0.335 119.991 120.300 0.044 0.000 2.632 44 Y HA 0.027 4.570 4.550 -0.011 0.000 0.301 44 Y C 0.594 176.533 175.900 0.066 0.000 1.172 44 Y CA -0.377 57.758 58.100 0.057 0.000 1.328 44 Y CB -0.645 37.857 38.460 0.069 0.000 1.016 44 Y HN -0.171 nan 8.280 nan 0.000 0.529 45 V N 1.774 121.789 119.914 0.168 0.000 2.529 45 V HA 0.070 4.179 4.120 -0.018 0.000 0.292 45 V C 0.984 177.171 176.094 0.156 0.000 1.028 45 V CA 0.971 63.364 62.300 0.155 0.000 1.074 45 V CB 0.694 32.577 31.823 0.099 0.000 0.958 45 V HN 0.547 nan 8.190 nan 0.000 0.481 46 T N 0.959 115.637 114.554 0.206 0.000 3.216 46 T HA 0.253 4.592 4.350 -0.018 0.000 0.167 46 T C 0.695 175.545 174.700 0.250 0.000 0.905 46 T CA 0.431 62.639 62.100 0.181 0.000 1.042 46 T CB 0.333 69.281 68.868 0.133 0.000 1.787 46 T HN 0.716 nan 8.240 nan 0.000 0.355 47 S N 0.499 116.296 115.700 0.162 0.000 2.687 47 S HA 0.384 4.843 4.470 -0.018 0.000 0.283 47 S C 1.123 175.544 174.600 -0.299 0.000 1.170 47 S CA -0.605 57.611 58.200 0.027 0.000 1.008 47 S CB 1.700 64.901 63.200 0.003 0.000 1.026 47 S HN 0.606 nan 8.310 nan 0.000 0.541 48 Q N 0.154 119.560 119.800 -0.656 0.000 2.124 48 Q HA -0.187 4.143 4.340 -0.018 0.000 0.202 48 Q C 1.262 177.092 176.000 -0.283 0.000 0.977 48 Q CA 1.931 57.233 55.803 -0.835 0.000 0.850 48 Q CB -0.219 28.243 28.738 -0.459 0.000 0.901 48 Q HN 0.846 nan 8.270 nan 0.000 0.429 49 E N 0.457 120.570 120.200 -0.145 0.000 2.110 49 E HA -0.172 4.167 4.350 -0.018 0.000 0.193 49 E C 1.832 178.435 176.600 0.004 0.000 0.988 49 E CA 1.079 57.449 56.400 -0.050 0.000 0.804 49 E CB -0.036 29.648 29.700 -0.027 0.000 0.745 49 E HN 0.323 nan 8.360 nan 0.000 0.458 50 E N -0.122 120.100 120.200 0.036 0.000 2.107 50 E HA -0.056 4.283 4.350 -0.018 0.000 0.191 50 E C 2.090 178.837 176.600 0.246 0.000 0.982 50 E CA 1.113 57.597 56.400 0.140 0.000 0.809 50 E CB -0.397 29.408 29.700 0.176 0.000 0.756 50 E HN 0.243 nan 8.360 nan 0.000 0.459 51 T N 1.189 115.846 114.554 0.171 0.000 2.759 51 T HA -0.176 4.163 4.350 -0.018 0.000 0.269 51 T C 1.928 176.734 174.700 0.176 0.000 1.042 51 T CA 1.446 63.676 62.100 0.216 0.000 1.140 51 T CB -0.093 68.948 68.868 0.289 0.000 0.864 51 T HN 0.139 nan 8.240 nan 0.000 0.455 52 R N 1.010 121.564 120.500 0.090 0.000 2.081 52 R HA -0.080 4.249 4.340 -0.018 0.000 0.235 52 R C 2.308 178.638 176.300 0.050 0.000 1.131 52 R CA 1.449 57.584 56.100 0.059 0.000 0.960 52 R CB -0.047 30.264 30.300 0.018 0.000 0.856 52 R HN 0.299 nan 8.270 nan 0.000 0.436 53 K N -1.093 119.329 120.400 0.036 0.000 2.063 53 K HA -0.178 4.131 4.320 -0.018 0.000 0.208 53 K C 2.016 178.554 176.600 -0.103 0.000 1.048 53 K CA 2.030 58.284 56.287 -0.056 0.000 0.928 53 K CB -0.237 32.193 32.500 -0.117 0.000 0.713 53 K HN 0.357 nan 8.250 nan 0.000 0.442 54 H N -0.297 118.777 119.070 0.008 0.000 2.321 54 H HA -0.101 4.443 4.556 -0.021 0.000 0.300 54 H C 2.012 177.339 175.328 -0.002 0.000 1.087 54 H CA 1.542 57.588 56.048 -0.004 0.000 1.319 54 H CB -0.262 29.490 29.762 -0.016 0.000 1.379 54 H HN -0.089 nan 8.280 nan 0.000 0.501 55 V N 0.747 120.733 119.914 0.120 0.000 2.407 55 V HA -0.274 3.835 4.120 -0.018 0.000 0.248 55 V C 2.137 178.253 176.094 0.036 0.000 1.055 55 V CA 1.825 64.169 62.300 0.073 0.000 1.049 55 V CB -0.464 31.407 31.823 0.080 0.000 0.662 55 V HN 0.503 nan 8.190 nan 0.000 0.455 56 Q N -0.094 119.719 119.800 0.021 0.000 2.084 56 Q HA -0.153 4.176 4.340 -0.018 0.000 0.202 56 Q C 2.399 178.397 176.000 -0.002 0.000 0.978 56 Q CA 1.694 57.498 55.803 0.002 0.000 0.844 56 Q CB -0.538 28.193 28.738 -0.011 0.000 0.898 56 Q HN 0.728 nan 8.270 nan 0.000 0.426 57 G N 1.146 109.936 108.800 -0.016 0.000 2.421 57 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.216 57 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.216 57 G C 1.028 175.942 174.900 0.023 0.000 1.171 57 G CA 0.965 46.056 45.100 -0.015 0.000 0.775 57 G HN 0.383 nan 8.290 nan 0.000 0.543 58 N N 0.125 118.847 118.700 0.036 0.000 2.289 58 N HA -0.006 4.723 4.740 -0.018 0.000 0.184 58 N C 2.107 177.663 175.510 0.078 0.000 1.016 58 N CA 0.444 53.530 53.050 0.061 0.000 0.872 58 N CB -0.089 38.430 38.487 0.053 0.000 0.973 58 N HN 0.308 nan 8.380 nan 0.000 0.433 59 I N 1.118 121.713 120.570 0.041 0.000 2.252 59 I HA -0.232 3.927 4.170 -0.018 0.000 0.245 59 I C 1.953 178.113 176.117 0.072 0.000 1.102 59 I CA 0.938 62.252 61.300 0.023 0.000 1.385 59 I CB -0.209 37.781 38.000 -0.017 0.000 1.064 59 I HN 0.141 nan 8.210 nan 0.000 0.414 60 L N 0.243 121.503 121.223 0.062 0.000 2.017 60 L HA -0.229 4.100 4.340 -0.018 0.000 0.208 60 L C 2.529 179.472 176.870 0.122 0.000 1.073 60 L CA 1.393 56.279 54.840 0.075 0.000 0.745 60 L CB -0.751 41.337 42.059 0.048 0.000 0.894 60 L HN 0.255 nan 8.230 nan 0.000 0.432 61 L N -0.982 120.318 121.223 0.128 0.000 2.083 61 L HA -0.240 4.089 4.340 -0.018 0.000 0.209 61 L C 2.639 179.623 176.870 0.190 0.000 1.083 61 L CA 1.329 56.274 54.840 0.174 0.000 0.752 61 L CB -0.739 41.410 42.059 0.150 0.000 0.899 61 L HN 0.335 nan 8.230 nan 0.000 0.433 62 H N -0.352 118.756 119.070 0.063 0.000 2.321 62 H HA -0.155 4.390 4.556 -0.019 0.000 0.300 62 H C 2.406 177.774 175.328 0.067 0.000 1.087 62 H CA 1.442 57.514 56.048 0.040 0.000 1.319 62 H CB 0.318 30.062 29.762 -0.031 0.000 1.379 62 H HN 0.207 nan 8.280 nan 0.000 0.501 63 Q N 0.397 120.359 119.800 0.270 0.000 2.170 63 Q HA -0.087 4.243 4.340 -0.018 0.000 0.203 63 Q C 1.890 177.979 176.000 0.148 0.000 0.976 63 Q CA 1.185 57.106 55.803 0.198 0.000 0.858 63 Q CB -0.023 28.795 28.738 0.134 0.000 0.907 63 Q HN 0.572 nan 8.270 nan 0.000 0.433 64 R N -0.518 120.078 120.500 0.160 0.000 2.317 64 R HA 0.142 4.471 4.340 -0.018 0.000 0.208 64 R C 0.848 177.176 176.300 0.046 0.000 0.914 64 R CA 0.487 56.690 56.100 0.172 0.000 1.060 64 R CB 0.305 30.789 30.300 0.308 0.000 1.015 64 R HN 0.321 nan 8.270 nan 0.000 0.498 65 G N 0.539 109.334 108.800 -0.008 0.000 2.160 65 G HA2 -0.305 3.644 3.960 -0.018 0.000 0.251 65 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.251 65 G C 0.126 174.820 174.900 -0.343 0.000 1.008 65 G CA 0.117 45.121 45.100 -0.160 0.000 0.724 65 G HN 0.430 nan 8.290 nan 0.000 0.514 66 Y N -0.117 120.198 120.300 0.025 0.000 2.467 66 Y HA 0.607 5.149 4.550 -0.014 0.000 0.250 66 Y C 1.347 177.269 175.900 0.037 0.000 1.155 66 Y CA 0.854 58.969 58.100 0.024 0.000 1.249 66 Y CB 0.805 39.281 38.460 0.027 0.000 1.146 66 Y HN 0.901 nan 8.280 nan 0.000 0.524 67 A N -0.673 122.223 122.820 0.126 0.000 2.515 67 A HA 0.735 5.045 4.320 -0.018 0.000 0.292 67 A C -1.605 176.013 177.584 0.057 0.000 1.065 67 A CA -0.950 51.167 52.037 0.134 0.000 0.641 67 A CB 1.321 20.410 19.000 0.148 0.000 1.306 67 A HN -0.177 nan 8.150 nan 0.000 0.441 68 K N -0.162 120.287 120.400 0.083 0.000 2.527 68 K HA 0.616 4.925 4.320 -0.018 0.000 0.260 68 K C -1.582 175.028 176.600 0.018 0.000 0.937 68 K CA -0.262 55.980 56.287 -0.075 0.000 0.826 68 K CB 2.043 34.453 32.500 -0.150 0.000 1.359 68 K HN 0.851 nan 8.250 nan 0.000 0.434 69 M N 2.982 122.611 119.600 0.047 0.000 2.124 69 M HA 0.374 4.843 4.480 -0.018 0.000 0.280 69 M C -1.861 174.295 176.300 -0.241 0.000 0.954 69 M CA -0.650 54.620 55.300 -0.049 0.000 0.958 69 M CB 1.008 33.603 32.600 -0.008 0.000 1.611 69 M HN 0.532 nan 8.290 nan 0.000 0.449 70 Y N 3.943 124.252 120.300 0.016 0.000 2.409 70 Y HA 0.611 5.150 4.550 -0.017 0.000 0.339 70 Y C -0.578 175.251 175.900 -0.118 0.000 1.033 70 Y CA -0.623 57.467 58.100 -0.017 0.000 1.094 70 Y CB 1.747 40.190 38.460 -0.028 0.000 1.210 70 Y HN 0.526 nan 8.280 nan 0.000 0.456 71 L N 4.402 125.631 121.223 0.010 0.000 2.309 71 L HA 0.503 4.832 4.340 -0.018 0.000 0.282 71 L C -0.610 176.182 176.870 -0.131 0.000 1.036 71 L CA -0.687 54.040 54.840 -0.188 0.000 0.806 71 L CB 1.366 43.224 42.059 -0.335 0.000 1.220 71 L HN 0.520 nan 8.230 nan 0.000 0.429 72 I N 2.802 123.200 120.570 -0.288 0.000 2.325 72 I HA 0.218 4.377 4.170 -0.018 0.000 0.291 72 I C -0.688 175.192 176.117 -0.396 0.000 1.019 72 I CA 0.010 61.167 61.300 -0.239 0.000 1.302 72 I CB 0.652 38.486 38.000 -0.275 0.000 1.401 72 I HN 0.314 nan 8.210 nan 0.000 0.485 73 F N 5.742 125.572 119.950 -0.199 0.000 2.444 73 F HA 0.376 4.892 4.527 -0.018 0.000 0.342 73 F C 0.111 175.809 175.800 -0.170 0.000 1.121 73 F CA -0.578 57.311 58.000 -0.185 0.000 0.997 73 F CB 1.509 40.440 39.000 -0.115 0.000 1.130 73 F HN 0.363 nan 8.300 nan 0.000 0.454 74 C N 5.234 124.481 119.300 -0.089 0.000 2.301 74 C HA 0.399 4.848 4.460 -0.018 0.000 0.323 74 C C 0.036 175.063 174.990 0.061 0.000 1.265 74 C CA -0.455 58.537 59.018 -0.044 0.000 1.503 74 C CB -0.723 26.934 27.740 -0.139 0.000 2.195 74 C HN 0.972 nan 8.230 nan 0.000 0.477 75 Q N 4.349 124.196 119.800 0.079 0.000 2.453 75 Q HA -0.217 4.113 4.340 -0.018 0.000 0.294 75 Q C 0.586 176.648 176.000 0.104 0.000 1.295 75 Q CA 0.877 56.730 55.803 0.084 0.000 0.853 75 Q CB -1.192 27.601 28.738 0.092 0.000 1.193 75 Q HN 0.968 nan 8.270 nan 0.000 0.461 76 N N -0.991 117.788 118.700 0.132 0.000 2.909 76 N HA -0.163 4.567 4.740 -0.018 0.000 0.242 76 N C -0.533 175.166 175.510 0.314 0.000 0.975 76 N CA 1.731 54.881 53.050 0.167 0.000 0.921 76 N CB -0.339 38.194 38.487 0.076 0.000 1.112 76 N HN 0.684 nan 8.380 nan 0.000 0.581 77 E N 0.250 120.598 120.200 0.247 0.000 2.166 77 E HA 0.259 4.598 4.350 -0.018 0.000 0.275 77 E C 0.119 176.619 176.600 -0.168 0.000 0.941 77 E CA -0.523 55.959 56.400 0.137 0.000 0.784 77 E CB 1.021 30.794 29.700 0.120 0.000 1.115 77 E HN 0.149 nan 8.360 nan 0.000 0.399 78 M N 3.490 122.839 119.600 -0.419 0.000 2.303 78 M HA 0.050 4.519 4.480 -0.018 0.000 0.350 78 M C 0.060 175.960 176.300 -0.666 0.000 1.518 78 M CA 0.505 55.207 55.300 -0.996 0.000 1.070 78 M CB 0.477 32.658 32.600 -0.699 0.000 1.910 78 M HN 0.666 nan 8.290 nan 0.000 0.458 79 A N 3.886 126.238 122.820 -0.779 0.000 2.358 79 A HA 0.628 4.937 4.320 -0.018 0.000 0.223 79 A C 0.546 177.798 177.584 -0.554 0.000 1.218 79 A CA 0.509 52.031 52.037 -0.858 0.000 0.942 79 A CB 0.365 18.561 19.000 -1.340 0.000 1.005 79 A HN 0.933 nan 8.150 nan 0.000 0.514 80 G N -1.813 106.633 108.800 -0.589 0.000 2.317 80 G HA2 0.461 4.410 3.960 -0.018 0.000 0.293 80 G HA3 0.461 4.410 3.960 -0.018 0.000 0.293 80 G C -1.908 172.534 174.900 -0.763 0.000 1.287 80 G CA 0.091 44.775 45.100 -0.693 0.000 0.850 80 G HN 0.610 nan 8.290 nan 0.000 0.515 81 V N 0.175 119.554 119.914 -0.891 0.000 2.709 81 V HA 0.770 4.879 4.120 -0.018 0.000 0.308 81 V C -1.073 174.851 176.094 -0.283 0.000 1.062 81 V CA -0.711 61.232 62.300 -0.595 0.000 0.901 81 V CB 1.651 33.050 31.823 -0.705 0.000 1.003 81 V HN 1.024 nan 8.190 nan 0.000 0.425 82 L N 4.029 125.184 121.223 -0.113 0.000 2.409 82 L HA 0.899 5.228 4.340 -0.018 0.000 0.272 82 L C -0.417 176.459 176.870 0.010 0.000 0.980 82 L CA 0.425 55.267 54.840 0.003 0.000 0.826 82 L CB 2.053 44.097 42.059 -0.026 0.000 1.268 82 L HN 0.699 nan 8.230 nan 0.000 0.407 83 S N 3.630 119.333 115.700 0.005 0.000 2.627 83 S HA 0.691 5.150 4.470 -0.018 0.000 0.283 83 S C -1.346 173.239 174.600 -0.026 0.000 1.127 83 S CA -0.345 57.842 58.200 -0.023 0.000 0.863 83 S CB 1.415 64.642 63.200 0.046 0.000 1.121 83 S HN 0.339 nan 8.310 nan 0.000 0.479 84 F N 2.399 122.418 119.950 0.116 0.000 2.332 84 F HA 0.391 4.906 4.527 -0.020 0.000 0.368 84 F C 1.328 177.184 175.800 0.094 0.000 1.110 84 F CA -1.453 56.606 58.000 0.097 0.000 1.087 84 F CB 0.032 39.041 39.000 0.014 0.000 1.235 84 F HN 0.594 nan 8.300 nan 0.000 0.470 85 N N 1.942 120.820 118.700 0.297 0.000 2.205 85 N HA 0.039 4.768 4.740 -0.018 0.000 0.186 85 N C 0.173 175.797 175.510 0.190 0.000 1.015 85 N CA 1.038 54.201 53.050 0.188 0.000 0.862 85 N CB 0.180 38.754 38.487 0.145 0.000 0.986 85 N HN 0.535 nan 8.380 nan 0.000 0.429 86 A N -0.045 122.932 122.820 0.261 0.000 2.589 86 A HA 0.647 4.956 4.320 -0.018 0.000 0.296 86 A C -1.561 176.153 177.584 0.218 0.000 1.062 86 A CA -0.617 51.557 52.037 0.228 0.000 0.686 86 A CB 1.249 20.355 19.000 0.177 0.000 1.282 86 A HN 0.006 nan 8.150 nan 0.000 0.404 87 I N 0.787 121.430 120.570 0.123 0.000 2.509 87 I HA 0.381 4.540 4.170 -0.018 0.000 0.293 87 I C -0.360 175.776 176.117 0.031 0.000 1.020 87 I CA -0.291 60.989 61.300 -0.033 0.000 1.088 87 I CB 2.300 40.212 38.000 -0.147 0.000 1.267 87 I HN 0.720 nan 8.210 nan 0.000 0.430 88 E N 6.916 127.102 120.200 -0.023 0.000 2.173 88 E HA 0.222 4.562 4.350 -0.018 0.000 0.249 88 E C -1.957 174.605 176.600 -0.063 0.000 0.923 88 E CA -1.576 54.838 56.400 0.024 0.000 0.754 88 E CB 1.340 31.068 29.700 0.047 0.000 1.177 88 E HN 0.346 nan 8.360 nan 0.000 0.430 89 P HA -0.206 nan 4.420 nan 0.000 0.216 89 P C 1.022 178.277 177.300 -0.075 0.000 1.153 89 P CA 1.188 64.213 63.100 -0.124 0.000 0.858 89 P CB 0.275 31.866 31.700 -0.181 0.000 0.789 90 I N -1.065 119.487 120.570 -0.030 0.000 2.353 90 I HA -0.166 3.993 4.170 -0.018 0.000 0.248 90 I C 1.606 177.700 176.117 -0.038 0.000 1.119 90 I CA 1.222 62.509 61.300 -0.022 0.000 1.417 90 I CB -0.501 37.502 38.000 0.006 0.000 1.078 90 I HN -0.046 nan 8.210 nan 0.000 0.421 91 N N 1.130 119.803 118.700 -0.045 0.000 2.422 91 N HA -0.022 4.707 4.740 -0.018 0.000 0.181 91 N C -0.014 175.428 175.510 -0.112 0.000 1.080 91 N CA 0.301 53.314 53.050 -0.062 0.000 0.893 91 N CB 0.119 38.577 38.487 -0.049 0.000 0.973 91 N HN 0.215 nan 8.380 nan 0.000 0.456 92 K N -0.256 120.061 120.400 -0.138 0.000 3.150 92 K HA -0.168 4.141 4.320 -0.018 0.000 0.267 92 K C -0.662 175.746 176.600 -0.320 0.000 1.028 92 K CA 0.487 56.653 56.287 -0.203 0.000 0.753 92 K CB -1.759 30.646 32.500 -0.158 0.000 1.288 92 K HN 0.279 nan 8.250 nan 0.000 0.473 93 A N 0.189 122.810 122.820 -0.331 0.000 2.374 93 A HA 0.896 5.205 4.320 -0.018 0.000 0.317 93 A C -0.713 176.561 177.584 -0.517 0.000 1.094 93 A CA 0.051 51.820 52.037 -0.446 0.000 0.765 93 A CB 2.009 20.817 19.000 -0.320 0.000 1.268 93 A HN 0.519 nan 8.150 nan 0.000 0.438 94 A N 0.561 122.971 122.820 -0.684 0.000 2.549 94 A HA 0.711 5.020 4.320 -0.018 0.000 0.297 94 A C -1.827 175.470 177.584 -0.479 0.000 1.061 94 A CA -0.444 51.228 52.037 -0.608 0.000 0.690 94 A CB 0.849 19.189 19.000 -1.100 0.000 1.287 94 A HN 0.805 nan 8.150 nan 0.000 0.402 95 Y N 1.256 121.572 120.300 0.028 0.000 2.328 95 Y HA 0.579 5.123 4.550 -0.011 0.000 0.337 95 Y C 0.297 176.365 175.900 0.280 0.000 1.008 95 Y CA -0.412 57.775 58.100 0.145 0.000 1.129 95 Y CB 1.262 39.781 38.460 0.099 0.000 1.185 95 Y HN 0.507 nan 8.280 nan 0.000 0.476 96 I N 2.620 123.440 120.570 0.416 0.000 2.440 96 I HA 0.634 4.793 4.170 -0.018 0.000 0.294 96 I C 0.630 176.838 176.117 0.152 0.000 0.995 96 I CA -0.199 61.334 61.300 0.390 0.000 1.306 96 I CB 1.389 39.636 38.000 0.411 0.000 1.407 96 I HN 0.790 nan 8.210 nan 0.000 0.501 97 G N 4.533 113.387 108.800 0.089 0.000 2.620 97 G HA2 0.742 4.691 3.960 -0.018 0.000 0.301 97 G HA3 0.742 4.691 3.960 -0.018 0.000 0.301 97 G C -1.830 173.033 174.900 -0.061 0.000 1.347 97 G CA -0.352 44.697 45.100 -0.086 0.000 0.971 97 G HN 0.564 nan 8.290 nan 0.000 0.488 98 Y N -1.552 118.842 120.300 0.158 0.000 2.662 98 Y HA 0.798 5.339 4.550 -0.015 0.000 0.334 98 Y C -1.361 174.717 175.900 0.296 0.000 1.185 98 Y CA -2.746 55.429 58.100 0.126 0.000 1.074 98 Y CB 0.896 39.373 38.460 0.028 0.000 1.330 98 Y HN 0.949 nan 8.280 nan 0.000 0.458 99 W N 1.455 122.934 121.300 0.298 0.000 3.275 99 W HA 0.783 5.431 4.660 -0.019 0.000 0.306 99 W C -2.782 173.863 176.519 0.211 0.000 1.259 99 W CA -1.298 56.192 57.345 0.241 0.000 1.194 99 W CB 1.053 30.609 29.460 0.160 0.000 1.375 99 W HN 0.839 nan 8.180 nan 0.000 0.564 100 L N 2.310 123.887 121.223 0.589 0.000 2.341 100 L HA 0.276 4.605 4.340 -0.018 0.000 0.267 100 L C 0.396 177.661 176.870 0.659 0.000 1.009 100 L CA -0.786 54.284 54.840 0.383 0.000 0.819 100 L CB 1.914 44.145 42.059 0.287 0.000 1.323 100 L HN 0.446 nan 8.230 nan 0.000 0.425 101 D N 1.735 122.397 120.400 0.437 0.000 2.455 101 D HA -0.093 4.536 4.640 -0.018 0.000 0.241 101 D C 0.790 177.241 176.300 0.251 0.000 1.138 101 D CA 0.324 54.603 54.000 0.465 0.000 0.877 101 D CB 1.398 42.453 40.800 0.425 0.000 1.187 101 D HN 0.664 nan 8.370 nan 0.000 0.451 102 E N 1.715 121.855 120.200 -0.100 0.000 2.171 102 E HA -0.223 4.116 4.350 -0.018 0.000 0.197 102 E C 1.430 177.775 176.600 -0.424 0.000 0.997 102 E CA 1.256 57.172 56.400 -0.807 0.000 0.810 102 E CB 0.068 28.936 29.700 -1.386 0.000 0.738 102 E HN 0.515 nan 8.360 nan 0.000 0.467 103 S N -1.048 114.508 115.700 -0.241 0.000 2.650 103 S HA 0.026 4.485 4.470 -0.018 0.000 0.219 103 S C 0.807 175.185 174.600 -0.370 0.000 0.960 103 S CA -0.226 57.794 58.200 -0.300 0.000 0.925 103 S CB -0.120 62.885 63.200 -0.324 0.000 0.775 103 S HN 0.188 nan 8.310 nan 0.000 0.525 104 F N 1.813 121.706 119.950 -0.096 0.000 2.639 104 F HA 0.409 4.925 4.527 -0.018 0.000 0.302 104 F C 1.140 176.913 175.800 -0.046 0.000 1.097 104 F CA -0.725 57.241 58.000 -0.057 0.000 1.294 104 F CB 0.147 39.124 39.000 -0.038 0.000 1.027 104 F HN 0.213 nan 8.300 nan 0.000 0.550 105 Q N -0.535 119.294 119.800 0.049 0.000 2.318 105 Q HA 0.446 4.775 4.340 -0.018 0.000 0.222 105 Q C 1.345 177.350 176.000 0.008 0.000 1.003 105 Q CA 0.355 56.186 55.803 0.046 0.000 0.936 105 Q CB 0.594 29.349 28.738 0.028 0.000 1.204 105 Q HN 0.352 nan 8.270 nan 0.000 0.524 106 G N 0.330 109.138 108.800 0.014 0.000 2.153 106 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.252 106 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.252 106 G C 0.275 175.173 174.900 -0.003 0.000 0.994 106 G CA 0.582 45.680 45.100 -0.003 0.000 0.698 106 G HN 0.621 nan 8.290 nan 0.000 0.521 107 Q N -1.007 118.800 119.800 0.011 0.000 2.135 107 Q HA 0.443 4.773 4.340 -0.018 0.000 0.222 107 Q C 1.708 177.711 176.000 0.005 0.000 0.808 107 Q CA 0.196 56.006 55.803 0.013 0.000 1.049 107 Q CB 0.959 29.721 28.738 0.039 0.000 1.168 107 Q HN 1.363 nan 8.270 nan 0.000 0.483 108 G N 1.420 110.214 108.800 -0.009 0.000 2.187 108 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.261 108 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.261 108 G C 0.783 175.660 174.900 -0.038 0.000 1.000 108 G CA 0.656 45.738 45.100 -0.029 0.000 0.718 108 G HN 0.465 nan 8.290 nan 0.000 0.519 109 I N -1.043 119.514 120.570 -0.022 0.000 2.226 109 I HA -0.206 3.953 4.170 -0.018 0.000 0.245 109 I C 2.734 178.799 176.117 -0.087 0.000 1.100 109 I CA 2.031 63.309 61.300 -0.038 0.000 1.374 109 I CB -0.301 37.694 38.000 -0.010 0.000 1.057 109 I HN 0.422 nan 8.210 nan 0.000 0.413 110 M N 0.594 120.127 119.600 -0.111 0.000 2.123 110 M HA -0.123 4.346 4.480 -0.018 0.000 0.263 110 M C 2.440 178.616 176.300 -0.206 0.000 1.069 110 M CA 1.787 56.969 55.300 -0.196 0.000 1.133 110 M CB -0.505 31.918 32.600 -0.297 0.000 1.356 110 M HN -0.035 nan 8.290 nan 0.000 0.415 111 S N 0.279 115.877 115.700 -0.170 0.000 2.359 111 S HA -0.218 4.241 4.470 -0.018 0.000 0.224 111 S C 1.860 176.400 174.600 -0.100 0.000 1.035 111 S CA 1.677 59.793 58.200 -0.141 0.000 1.018 111 S CB -0.378 62.757 63.200 -0.109 0.000 0.876 111 S HN 0.616 nan 8.310 nan 0.000 0.448 112 Q N 0.523 120.273 119.800 -0.083 0.000 2.079 112 Q HA -0.033 4.296 4.340 -0.018 0.000 0.200 112 Q C 2.478 178.431 176.000 -0.078 0.000 0.974 112 Q CA 1.479 57.243 55.803 -0.065 0.000 0.840 112 Q CB -0.229 28.478 28.738 -0.051 0.000 0.898 112 Q HN 0.398 nan 8.270 nan 0.000 0.430 113 S N 1.037 116.677 115.700 -0.099 0.000 2.368 113 S HA -0.137 4.323 4.470 -0.018 0.000 0.225 113 S C 1.827 176.360 174.600 -0.112 0.000 1.030 113 S CA 0.884 59.016 58.200 -0.113 0.000 0.999 113 S CB -0.247 62.876 63.200 -0.129 0.000 0.844 113 S HN 0.228 nan 8.310 nan 0.000 0.459 114 L N 1.810 122.968 121.223 -0.110 0.000 2.017 114 L HA -0.085 4.244 4.340 -0.018 0.000 0.208 114 L C 2.341 179.180 176.870 -0.051 0.000 1.073 114 L CA 1.829 56.626 54.840 -0.072 0.000 0.745 114 L CB -0.830 41.181 42.059 -0.080 0.000 0.894 114 L HN 0.126 nan 8.230 nan 0.000 0.432 115 Q N -0.349 119.418 119.800 -0.055 0.000 2.096 115 Q HA -0.130 4.199 4.340 -0.018 0.000 0.204 115 Q C 2.185 178.154 176.000 -0.052 0.000 0.982 115 Q CA 2.117 57.891 55.803 -0.048 0.000 0.850 115 Q CB -0.524 28.194 28.738 -0.033 0.000 0.901 115 Q HN 0.637 nan 8.270 nan 0.000 0.422 116 A N -0.297 122.489 122.820 -0.056 0.000 1.898 116 A HA -0.122 4.187 4.320 -0.018 0.000 0.216 116 A C 1.981 179.546 177.584 -0.030 0.000 1.181 116 A CA 1.374 53.380 52.037 -0.051 0.000 0.620 116 A CB -0.776 18.175 19.000 -0.082 0.000 0.819 116 A HN 0.430 nan 8.150 nan 0.000 0.442 117 L N -0.462 120.728 121.223 -0.055 0.000 1.994 117 L HA -0.120 4.209 4.340 -0.018 0.000 0.208 117 L C 2.522 179.519 176.870 0.211 0.000 1.071 117 L CA 2.178 57.029 54.840 0.019 0.000 0.745 117 L CB -0.527 41.471 42.059 -0.102 0.000 0.892 117 L HN 0.433 nan 8.230 nan 0.000 0.431 118 M N -1.417 118.187 119.600 0.007 0.000 2.108 118 M HA -0.215 4.254 4.480 -0.018 0.000 0.261 118 M C 2.055 178.283 176.300 -0.120 0.000 1.066 118 M CA 2.258 57.355 55.300 -0.338 0.000 1.107 118 M CB -0.701 31.441 32.600 -0.765 0.000 1.356 118 M HN 0.307 nan 8.290 nan 0.000 0.406 119 T N -1.301 113.227 114.554 -0.044 0.000 2.708 119 T HA -0.217 4.122 4.350 -0.018 0.000 0.266 119 T C 1.604 176.345 174.700 0.069 0.000 1.037 119 T CA 1.807 63.911 62.100 0.006 0.000 1.146 119 T CB -0.498 68.370 68.868 -0.000 0.000 0.865 119 T HN 0.452 nan 8.240 nan 0.000 0.435 120 H N -0.010 119.059 119.070 -0.001 0.000 2.289 120 H HA -0.116 4.429 4.556 -0.019 0.000 0.296 120 H C 1.862 177.143 175.328 -0.079 0.000 1.091 120 H CA 1.814 57.821 56.048 -0.067 0.000 1.274 120 H CB -0.457 29.230 29.762 -0.126 0.000 1.364 120 H HN 0.453 nan 8.280 nan 0.000 0.490 121 Y N -0.529 119.902 120.300 0.218 0.000 2.373 121 Y HA 0.004 4.544 4.550 -0.016 0.000 0.293 121 Y C 2.652 178.667 175.900 0.193 0.000 1.129 121 Y CA 0.872 59.111 58.100 0.233 0.000 1.226 121 Y CB -0.306 38.439 38.460 0.474 0.000 1.000 121 Y HN 0.387 nan 8.280 nan 0.000 0.549 122 A N 0.181 123.210 122.820 0.348 0.000 1.929 122 A HA -0.135 4.174 4.320 -0.018 0.000 0.216 122 A C 2.225 179.851 177.584 0.070 0.000 1.176 122 A CA 1.192 53.374 52.037 0.241 0.000 0.628 122 A CB -0.391 18.747 19.000 0.229 0.000 0.816 122 A HN 0.344 nan 8.150 nan 0.000 0.444 123 R N -0.753 119.746 120.500 -0.001 0.000 2.092 123 R HA -0.052 4.277 4.340 -0.018 0.000 0.231 123 R C 2.348 178.588 176.300 -0.100 0.000 1.119 123 R CA 1.391 57.456 56.100 -0.059 0.000 0.970 123 R CB -0.239 30.008 30.300 -0.088 0.000 0.864 123 R HN 0.442 nan 8.270 nan 0.000 0.440 124 R N -0.640 119.757 120.500 -0.173 0.000 2.148 124 R HA -0.059 4.270 4.340 -0.018 0.000 0.227 124 R C 1.335 177.598 176.300 -0.062 0.000 1.103 124 R CA 1.053 57.052 56.100 -0.169 0.000 0.983 124 R CB -0.023 30.120 30.300 -0.261 0.000 0.874 124 R HN 0.486 nan 8.270 nan 0.000 0.451 125 G N 1.056 109.847 108.800 -0.014 0.000 2.159 125 G HA2 -0.272 3.677 3.960 -0.018 0.000 0.256 125 G HA3 -0.272 3.677 3.960 -0.018 0.000 0.256 125 G C 0.319 175.222 174.900 0.006 0.000 0.977 125 G CA 0.628 45.730 45.100 0.003 0.000 0.652 125 G HN 0.547 nan 8.290 nan 0.000 0.531 126 D N -0.265 120.159 120.400 0.039 0.000 2.350 126 D HA 0.240 4.869 4.640 -0.018 0.000 0.213 126 D C 1.013 177.290 176.300 -0.039 0.000 1.031 126 D CA 0.268 54.279 54.000 0.017 0.000 0.861 126 D CB 0.373 41.202 40.800 0.048 0.000 0.926 126 D HN 0.510 nan 8.370 nan 0.000 0.520 127 I N 0.548 121.105 120.570 -0.021 0.000 2.534 127 I HA 0.345 4.504 4.170 -0.018 0.000 0.288 127 I C 0.804 176.763 176.117 -0.263 0.000 1.077 127 I CA -0.846 60.288 61.300 -0.276 0.000 1.051 127 I CB 2.582 40.299 38.000 -0.471 0.000 1.234 127 I HN -0.168 nan 8.210 nan 0.000 0.425 128 R N 4.101 124.375 120.500 -0.377 0.000 2.507 128 R HA 0.331 4.660 4.340 -0.018 0.000 0.230 128 R C 0.590 176.717 176.300 -0.289 0.000 0.897 128 R CA -0.387 55.614 56.100 -0.165 0.000 1.006 128 R CB 0.690 30.946 30.300 -0.074 0.000 1.341 128 R HN 0.483 nan 8.270 nan 0.000 0.604 129 R N 1.175 121.338 120.500 -0.562 0.000 2.288 129 R HA 0.336 4.665 4.340 -0.018 0.000 0.326 129 R C -1.658 174.231 176.300 -0.685 0.000 0.959 129 R CA -0.470 55.380 56.100 -0.417 0.000 0.834 129 R CB 0.675 30.813 30.300 -0.270 0.000 1.157 129 R HN -0.066 nan 8.270 nan 0.000 0.470 130 F N 3.975 123.884 119.950 -0.068 0.000 2.444 130 F HA 0.418 4.935 4.527 -0.018 0.000 0.342 130 F C -0.210 175.733 175.800 0.237 0.000 1.121 130 F CA -0.824 57.206 58.000 0.050 0.000 0.997 130 F CB 2.015 41.117 39.000 0.171 0.000 1.130 130 F HN 0.064 nan 8.300 nan 0.000 0.454 131 V N 4.869 124.942 119.914 0.265 0.000 2.628 131 V HA 0.503 4.612 4.120 -0.018 0.000 0.306 131 V C -0.176 176.097 176.094 0.299 0.000 1.045 131 V CA -0.840 61.623 62.300 0.272 0.000 0.905 131 V CB 2.285 34.074 31.823 -0.057 0.000 0.997 131 V HN 0.564 nan 8.190 nan 0.000 0.436 132 I N 3.851 124.575 120.570 0.257 0.000 2.418 132 I HA 0.472 4.631 4.170 -0.018 0.000 0.287 132 I C -0.372 175.877 176.117 0.220 0.000 1.008 132 I CA -0.651 60.717 61.300 0.114 0.000 1.104 132 I CB 1.967 39.833 38.000 -0.224 0.000 1.264 132 I HN 0.524 nan 8.210 nan 0.000 0.438 133 K N 5.872 126.376 120.400 0.174 0.000 2.206 133 K HA 0.706 5.015 4.320 -0.018 0.000 0.264 133 K C -1.004 175.659 176.600 0.106 0.000 0.967 133 K CA -0.565 55.821 56.287 0.165 0.000 0.844 133 K CB 1.943 34.529 32.500 0.144 0.000 1.099 133 K HN 0.760 nan 8.250 nan 0.000 0.441 134 C N 0.115 119.495 119.300 0.133 0.000 3.082 134 C HA 0.475 4.924 4.460 -0.018 0.000 0.324 134 C C -0.318 174.722 174.990 0.083 0.000 1.210 134 C CA -1.412 57.655 59.018 0.082 0.000 1.366 134 C CB 1.112 28.906 27.740 0.090 0.000 1.756 134 C HN 0.883 nan 8.230 nan 0.000 0.485 135 R N 1.746 122.264 120.500 0.031 0.000 2.583 135 R HA 0.138 4.467 4.340 -0.018 0.000 0.274 135 R C 1.287 177.626 176.300 0.064 0.000 0.998 135 R CA 0.235 56.354 56.100 0.032 0.000 1.081 135 R CB 0.657 30.930 30.300 -0.045 0.000 0.940 135 R HN 0.748 nan 8.270 nan 0.000 0.413 136 V N 2.607 122.565 119.914 0.074 0.000 2.380 136 V HA -0.279 3.830 4.120 -0.018 0.000 0.251 136 V C 0.965 177.100 176.094 0.068 0.000 1.063 136 V CA 2.400 64.743 62.300 0.072 0.000 1.055 136 V CB -0.531 31.326 31.823 0.057 0.000 0.657 136 V HN 0.830 nan 8.190 nan 0.000 0.455 137 D N -0.864 119.573 120.400 0.062 0.000 2.336 137 D HA 0.017 4.646 4.640 -0.018 0.000 0.228 137 D C 0.606 176.918 176.300 0.020 0.000 1.120 137 D CA -0.050 53.978 54.000 0.046 0.000 0.839 137 D CB -0.476 40.357 40.800 0.055 0.000 0.932 137 D HN 0.297 nan 8.370 nan 0.000 0.509 138 N N 1.624 120.335 118.700 0.019 0.000 2.558 138 N HA 0.035 4.764 4.740 -0.018 0.000 0.233 138 N C 0.579 176.113 175.510 0.039 0.000 1.038 138 N CA 0.045 53.096 53.050 0.002 0.000 0.934 138 N CB 0.845 39.324 38.487 -0.013 0.000 1.175 138 N HN 0.159 nan 8.380 nan 0.000 0.512 139 Q N 2.124 121.947 119.800 0.038 0.000 2.046 139 Q HA -0.076 4.253 4.340 -0.018 0.000 0.200 139 Q C 1.709 177.742 176.000 0.054 0.000 0.975 139 Q CA 1.901 57.733 55.803 0.049 0.000 0.836 139 Q CB 0.009 28.774 28.738 0.045 0.000 0.896 139 Q HN 0.736 nan 8.270 nan 0.000 0.428 140 A N 0.302 123.160 122.820 0.063 0.000 1.930 140 A HA -0.179 4.130 4.320 -0.018 0.000 0.217 140 A C 2.177 179.806 177.584 0.076 0.000 1.175 140 A CA 1.702 53.784 52.037 0.075 0.000 0.627 140 A CB -0.606 18.465 19.000 0.117 0.000 0.815 140 A HN 0.286 nan 8.150 nan 0.000 0.443 141 S N -0.151 115.607 115.700 0.097 0.000 2.371 141 S HA -0.138 4.321 4.470 -0.018 0.000 0.224 141 S C 1.976 176.609 174.600 0.055 0.000 1.029 141 S CA 1.158 59.442 58.200 0.141 0.000 0.978 141 S CB -0.541 62.743 63.200 0.139 0.000 0.833 141 S HN 0.649 nan 8.310 nan 0.000 0.466 142 N N 1.462 120.197 118.700 0.058 0.000 2.205 142 N HA -0.078 4.651 4.740 -0.018 0.000 0.186 142 N C 1.795 177.271 175.510 -0.057 0.000 1.015 142 N CA 1.235 54.310 53.050 0.041 0.000 0.862 142 N CB -0.418 38.160 38.487 0.151 0.000 0.986 142 N HN 0.526 nan 8.380 nan 0.000 0.429 143 A N 0.639 123.445 122.820 -0.023 0.000 1.929 143 A HA -0.023 4.286 4.320 -0.018 0.000 0.216 143 A C 2.525 180.046 177.584 -0.104 0.000 1.176 143 A CA 0.800 52.811 52.037 -0.043 0.000 0.628 143 A CB -0.537 18.457 19.000 -0.011 0.000 0.816 143 A HN 0.082 nan 8.150 nan 0.000 0.444 144 V N 0.025 119.867 119.914 -0.120 0.000 2.295 144 V HA -0.273 3.836 4.120 -0.018 0.000 0.246 144 V C 3.071 179.013 176.094 -0.253 0.000 1.049 144 V CA 1.983 64.166 62.300 -0.194 0.000 1.024 144 V CB -1.249 30.407 31.823 -0.278 0.000 0.648 144 V HN 0.611 nan 8.190 nan 0.000 0.447 145 A N -0.152 122.450 122.820 -0.363 0.000 1.865 145 A HA -0.249 4.060 4.320 -0.018 0.000 0.217 145 A C 2.388 179.794 177.584 -0.296 0.000 1.191 145 A CA 2.023 53.704 52.037 -0.593 0.000 0.623 145 A CB -0.552 17.680 19.000 -1.280 0.000 0.826 145 A HN 0.488 nan 8.150 nan 0.000 0.444 146 R N -1.176 119.165 120.500 -0.266 0.000 2.083 146 R HA -0.132 4.197 4.340 -0.018 0.000 0.237 146 R C 2.533 178.767 176.300 -0.110 0.000 1.137 146 R CA 1.581 57.632 56.100 -0.081 0.000 0.951 146 R CB -0.362 29.933 30.300 -0.009 0.000 0.851 146 R HN 0.553 nan 8.270 nan 0.000 0.434 147 R N 0.682 121.093 120.500 -0.148 0.000 2.159 147 R HA -0.087 4.242 4.340 -0.018 0.000 0.237 147 R C 0.773 176.817 176.300 -0.427 0.000 1.131 147 R CA 1.266 57.241 56.100 -0.209 0.000 0.982 147 R CB 0.009 30.225 30.300 -0.140 0.000 0.868 147 R HN 0.247 nan 8.270 nan 0.000 0.453 148 N N 0.085 118.608 118.700 -0.296 0.000 2.251 148 N HA -0.003 4.726 4.740 -0.018 0.000 0.217 148 N C -0.882 174.531 175.510 -0.162 0.000 1.124 148 N CA 0.081 52.990 53.050 -0.234 0.000 0.843 148 N CB 0.462 38.988 38.487 0.064 0.000 1.024 148 N HN 0.261 nan 8.380 nan 0.000 0.501 149 H N -0.821 118.330 119.070 0.136 0.000 2.819 149 H HA -0.163 4.382 4.556 -0.018 0.000 0.315 149 H C -0.653 174.698 175.328 0.038 0.000 1.242 149 H CA 0.566 56.657 56.048 0.072 0.000 1.157 149 H CB -2.458 27.300 29.762 -0.007 0.000 1.451 149 H HN 0.167 nan 8.280 nan 0.000 0.430 150 F N 0.450 120.441 119.950 0.068 0.000 2.379 150 F HA 0.312 4.828 4.527 -0.018 0.000 0.332 150 F C 1.312 177.269 175.800 0.262 0.000 1.096 150 F CA -0.125 57.964 58.000 0.147 0.000 1.105 150 F CB 1.346 40.393 39.000 0.078 0.000 1.189 150 F HN -0.110 nan 8.300 nan 0.000 0.515 151 T N 4.472 119.264 114.554 0.396 0.000 2.806 151 T HA 0.312 4.651 4.350 -0.018 0.000 0.290 151 T C -0.569 174.342 174.700 0.351 0.000 0.966 151 T CA -0.460 61.828 62.100 0.313 0.000 1.060 151 T CB 0.710 69.680 68.868 0.170 0.000 0.927 151 T HN 0.379 nan 8.240 nan 0.000 0.485 152 L N 3.866 125.224 121.223 0.224 0.000 2.462 152 L HA 0.216 4.545 4.340 -0.018 0.000 0.272 152 L C 0.979 177.823 176.870 -0.045 0.000 1.166 152 L CA 0.768 55.531 54.840 -0.128 0.000 0.880 152 L CB 0.199 42.127 42.059 -0.218 0.000 1.142 152 L HN 0.716 nan 8.230 nan 0.000 0.473 153 E N 3.452 123.615 120.200 -0.061 0.000 2.447 153 E HA 0.368 4.707 4.350 -0.018 0.000 0.204 153 E C 0.417 177.003 176.600 -0.023 0.000 0.977 153 E CA 0.300 56.698 56.400 -0.003 0.000 0.950 153 E CB 0.638 30.364 29.700 0.044 0.000 0.975 153 E HN 0.911 nan 8.360 nan 0.000 0.496 154 G N -0.154 108.606 108.800 -0.067 0.000 2.313 154 G HA2 0.203 4.152 3.960 -0.018 0.000 0.296 154 G HA3 0.203 4.152 3.960 -0.018 0.000 0.296 154 G C -1.974 172.888 174.900 -0.062 0.000 1.356 154 G CA -0.648 44.426 45.100 -0.043 0.000 0.833 154 G HN 0.049 nan 8.290 nan 0.000 0.552 155 C N 0.719 120.000 119.300 -0.031 0.000 2.431 155 C HA 0.785 5.234 4.460 -0.018 0.000 0.321 155 C C -0.021 174.970 174.990 0.002 0.000 1.202 155 C CA -0.593 58.413 59.018 -0.021 0.000 1.398 155 C CB 0.029 27.757 27.740 -0.019 0.000 2.047 155 C HN 0.663 nan 8.230 nan 0.000 0.465 156 M N 5.028 124.638 119.600 0.016 0.000 2.063 156 M HA 0.302 4.771 4.480 -0.018 0.000 0.348 156 M C -0.115 176.205 176.300 0.033 0.000 1.180 156 M CA -0.147 55.169 55.300 0.026 0.000 1.059 156 M CB 0.959 33.581 32.600 0.036 0.000 1.544 156 M HN 0.551 nan 8.290 nan 0.000 0.447 157 K N 3.018 123.432 120.400 0.024 0.000 2.447 157 K HA 0.009 4.319 4.320 -0.018 0.000 0.281 157 K C -0.001 176.621 176.600 0.036 0.000 1.031 157 K CA 0.625 56.927 56.287 0.025 0.000 1.019 157 K CB 0.293 32.799 32.500 0.010 0.000 0.918 157 K HN 0.611 nan 8.250 nan 0.000 0.476 158 Q N 1.555 121.392 119.800 0.063 0.000 2.434 158 Q HA -0.306 4.023 4.340 -0.018 0.000 0.299 158 Q C 0.369 176.450 176.000 0.135 0.000 1.286 158 Q CA 0.539 56.409 55.803 0.112 0.000 0.872 158 Q CB -1.515 27.262 28.738 0.065 0.000 1.193 158 Q HN 0.742 nan 8.270 nan 0.000 0.466 159 A N 0.293 123.189 122.820 0.127 0.000 2.123 159 A HA -0.002 4.307 4.320 -0.018 0.000 0.214 159 A C 0.756 178.447 177.584 0.179 0.000 1.152 159 A CA 0.804 52.913 52.037 0.119 0.000 0.728 159 A CB 0.373 19.422 19.000 0.082 0.000 0.814 159 A HN 0.405 nan 8.150 nan 0.000 0.464 160 E N -0.671 119.665 120.200 0.227 0.000 2.216 160 E HA 0.375 4.714 4.350 -0.018 0.000 0.260 160 E C -1.653 175.116 176.600 0.283 0.000 0.880 160 E CA -0.888 55.645 56.400 0.223 0.000 0.765 160 E CB 0.833 30.595 29.700 0.104 0.000 1.174 160 E HN 0.320 nan 8.360 nan 0.000 0.417 161 Y N 5.265 125.680 120.300 0.191 0.000 2.465 161 Y HA 0.360 4.905 4.550 -0.008 0.000 0.331 161 Y C -1.256 174.619 175.900 -0.041 0.000 1.102 161 Y CA 0.011 58.120 58.100 0.016 0.000 1.358 161 Y CB 0.487 38.953 38.460 0.009 0.000 1.213 161 Y HN 0.499 nan 8.280 nan 0.000 0.525 162 L N 6.719 127.377 121.223 -0.942 0.000 2.639 162 L HA 0.347 4.677 4.340 -0.018 0.000 0.264 162 L C -1.069 175.378 176.870 -0.706 0.000 0.948 162 L CA -0.547 53.858 54.840 -0.724 0.000 0.912 162 L CB 1.327 42.996 42.059 -0.650 0.000 1.294 162 L HN 0.832 nan 8.230 nan 0.000 0.412 163 N N 4.250 122.598 118.700 -0.587 0.000 2.725 163 N HA -0.190 4.539 4.740 -0.018 0.000 0.251 163 N C 0.950 176.271 175.510 -0.316 0.000 1.031 163 N CA 1.669 54.519 53.050 -0.333 0.000 0.720 163 N CB -1.005 37.339 38.487 -0.238 0.000 0.930 163 N HN 1.411 nan 8.380 nan 0.000 0.543 164 G N -1.427 107.105 108.800 -0.447 0.000 2.159 164 G HA2 -0.281 3.668 3.960 -0.018 0.000 0.256 164 G HA3 -0.281 3.668 3.960 -0.018 0.000 0.256 164 G C -0.371 174.361 174.900 -0.280 0.000 0.977 164 G CA 0.521 45.511 45.100 -0.183 0.000 0.652 164 G HN 0.686 nan 8.290 nan 0.000 0.531 165 D N -1.417 118.661 120.400 -0.536 0.000 2.661 165 D HA 0.545 5.174 4.640 -0.018 0.000 0.228 165 D C -0.985 174.992 176.300 -0.539 0.000 1.210 165 D CA -0.636 53.094 54.000 -0.451 0.000 0.826 165 D CB 0.898 41.467 40.800 -0.385 0.000 1.542 165 D HN 0.005 nan 8.370 nan 0.000 0.447 166 Y N 1.470 121.710 120.300 -0.100 0.000 2.350 166 Y HA 0.378 4.915 4.550 -0.022 0.000 0.340 166 Y C 0.245 176.077 175.900 -0.114 0.000 1.006 166 Y CA -0.208 57.907 58.100 0.025 0.000 1.166 166 Y CB 0.757 39.255 38.460 0.063 0.000 1.168 166 Y HN 0.210 nan 8.280 nan 0.000 0.502 167 H N 0.474 119.587 119.070 0.072 0.000 2.533 167 H HA 0.331 4.875 4.556 -0.020 0.000 0.343 167 H C -0.649 174.709 175.328 0.050 0.000 1.160 167 H CA -1.126 54.939 56.048 0.028 0.000 1.218 167 H CB 0.814 30.559 29.762 -0.029 0.000 1.566 167 H HN 0.516 nan 8.280 nan 0.000 0.522 168 D N 0.855 121.337 120.400 0.137 0.000 2.362 168 D HA 0.239 4.868 4.640 -0.018 0.000 0.242 168 D C -0.357 175.997 176.300 0.091 0.000 1.132 168 D CA -0.097 53.957 54.000 0.090 0.000 0.907 168 D CB 1.121 41.953 40.800 0.053 0.000 1.195 168 D HN 0.110 nan 8.370 nan 0.000 0.429 169 V N 2.837 122.791 119.914 0.066 0.000 2.443 169 V HA 0.196 4.305 4.120 -0.018 0.000 0.293 169 V C 0.012 176.124 176.094 0.031 0.000 1.021 169 V CA -1.068 61.268 62.300 0.060 0.000 0.848 169 V CB 1.610 33.475 31.823 0.069 0.000 0.998 169 V HN 0.376 nan 8.190 nan 0.000 0.424 170 N N 3.984 122.696 118.700 0.019 0.000 2.518 170 N HA 0.359 5.088 4.740 -0.018 0.000 0.266 170 N C -0.441 175.034 175.510 -0.059 0.000 1.196 170 N CA 0.008 53.007 53.050 -0.086 0.000 0.947 170 N CB 1.298 39.687 38.487 -0.164 0.000 1.098 170 N HN 0.768 nan 8.380 nan 0.000 0.450 171 M N 3.041 122.563 119.600 -0.130 0.000 2.125 171 M HA 0.336 4.805 4.480 -0.018 0.000 0.321 171 M C -1.739 174.528 176.300 -0.055 0.000 0.983 171 M CA -0.618 54.682 55.300 0.001 0.000 0.934 171 M CB 0.595 33.228 32.600 0.056 0.000 1.542 171 M HN 0.395 nan 8.290 nan 0.000 0.424 172 Y N 2.960 123.357 120.300 0.162 0.000 2.468 172 Y HA 0.867 5.406 4.550 -0.019 0.000 0.342 172 Y C -0.123 176.010 175.900 0.388 0.000 1.021 172 Y CA -0.652 57.601 58.100 0.255 0.000 1.079 172 Y CB 2.220 40.830 38.460 0.251 0.000 1.226 172 Y HN 0.772 nan 8.280 nan 0.000 0.460 173 A N 2.672 125.845 122.820 0.587 0.000 2.587 173 A HA 0.890 5.199 4.320 -0.018 0.000 0.293 173 A C -1.516 176.154 177.584 0.144 0.000 1.087 173 A CA -0.919 51.367 52.037 0.414 0.000 0.692 173 A CB 2.180 21.294 19.000 0.190 0.000 1.291 173 A HN 0.782 nan 8.150 nan 0.000 0.407 174 R N 1.239 121.660 120.500 -0.130 0.000 2.564 174 R HA 0.665 4.995 4.340 -0.018 0.000 0.284 174 R C -1.912 174.372 176.300 -0.027 0.000 1.031 174 R CA -0.523 55.391 56.100 -0.311 0.000 0.904 174 R CB 1.275 31.011 30.300 -0.940 0.000 1.199 174 R HN 0.693 nan 8.270 nan 0.000 0.443 175 I N 6.115 126.681 120.570 -0.006 0.000 2.354 175 I HA 0.398 4.557 4.170 -0.018 0.000 0.292 175 I C -0.372 175.784 176.117 0.066 0.000 0.989 175 I CA -0.789 60.539 61.300 0.047 0.000 1.188 175 I CB 1.755 39.760 38.000 0.007 0.000 1.342 175 I HN 0.488 nan 8.210 nan 0.000 0.457 176 I N 5.404 126.066 120.570 0.153 0.000 2.468 176 I HA 0.303 4.463 4.170 -0.018 0.000 0.285 176 I C -1.161 175.024 176.117 0.113 0.000 1.039 176 I CA -0.547 60.827 61.300 0.123 0.000 1.074 176 I CB 1.908 39.994 38.000 0.143 0.000 1.228 176 I HN 0.417 nan 8.210 nan 0.000 0.436 177 D N 6.101 126.533 120.400 0.053 0.000 2.425 177 D HA 0.379 5.008 4.640 -0.018 0.000 0.240 177 D C -0.152 176.162 176.300 0.024 0.000 1.080 177 D CA -0.249 53.771 54.000 0.034 0.000 0.836 177 D CB 2.460 43.267 40.800 0.013 0.000 1.125 177 D HN 0.556 nan 8.370 nan 0.000 0.525 178 A N 3.627 126.461 122.820 0.024 0.000 3.015 178 A HA 0.148 4.457 4.320 -0.018 0.000 0.293 178 A C 0.571 178.155 177.584 0.001 0.000 1.572 178 A CA -0.555 51.487 52.037 0.010 0.000 1.274 178 A CB -0.083 18.921 19.000 0.006 0.000 1.156 178 A HN 0.365 nan 8.150 nan 0.000 0.562 179 D N 0.000 120.400 120.400 -0.001 0.000 6.856 179 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 179 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 179 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683