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 3nhi_1_A DATA FIRST_RESID 2 DATA SEQUENCE QPWKALDAEQ ALYVYKRcYE DHLPSGSDRK TYMTLWNAWR LEPNDAITHc DATA SEQUENCE YAKcVLTGLQ IYDPQENAFK SDRIPVQYQA YKTITQSKQK EVTEYQKALA DATA SEQUENCE AANAKSGScV DLYNAYLPVH NRFVNLSRQL YHGTVEGAAK IYAAMPEIKQ DATA SEQUENCE KGESFHAYcE KRAWKGNKQS EWKNGRRYKL TGSPELKDAI DcIFRGLRYM DATA SEQUENCE DDTGLKVDEI VRDFNLINKS ELEPEVRSVL AScKGSEAYD YYVcLVNSRL DATA SEQUENCE KQHFKNAFDF HELRSADYAY LLRXKVYENP EKVKEEMKKL NTTVHF 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.022 176.000 0.036 0.000 1.003 2 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 2 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 3 P HA 0.682 nan 4.420 nan 0.000 0.281 3 P C -0.822 176.551 177.300 0.121 0.000 1.281 3 P CA -0.813 62.341 63.100 0.089 0.000 0.811 3 P CB 0.334 32.079 31.700 0.075 0.000 1.154 4 W N 1.340 122.645 121.300 0.008 0.000 2.253 4 W HA 0.226 4.860 4.660 -0.044 0.000 0.322 4 W C 0.261 176.794 176.519 0.023 0.000 1.342 4 W CA -0.132 57.224 57.345 0.018 0.000 1.218 4 W CB 0.593 30.067 29.460 0.024 0.000 1.205 4 W HN 0.208 nan 8.180 nan 0.000 0.551 5 K N 5.527 125.402 120.400 -0.874 0.000 2.211 5 K HA 0.567 4.937 4.320 0.084 0.000 0.275 5 K C -0.016 175.766 176.600 -1.363 0.000 1.024 5 K CA -0.607 55.204 56.287 -0.793 0.000 0.887 5 K CB 0.764 32.990 32.500 -0.456 0.000 1.084 5 K HN 0.576 nan 8.250 nan 0.000 0.463 6 A N 4.510 126.843 122.820 -0.811 0.000 2.466 6 A HA 0.182 4.553 4.320 0.084 0.000 0.238 6 A C -0.214 177.273 177.584 -0.162 0.000 1.074 6 A CA -0.109 51.645 52.037 -0.473 0.000 0.774 6 A CB 0.082 19.065 19.000 -0.029 0.000 1.015 6 A HN 0.770 nan 8.150 nan 0.000 0.498 7 L N 2.017 123.310 121.223 0.117 0.000 2.289 7 L HA 0.318 4.709 4.340 0.084 0.000 0.285 7 L C 0.203 177.250 176.870 0.294 0.000 1.049 7 L CA -0.875 54.087 54.840 0.203 0.000 0.804 7 L CB 1.168 43.405 42.059 0.297 0.000 1.195 7 L HN 0.941 nan 8.230 nan 0.000 0.428 8 D N 2.267 122.761 120.400 0.158 0.000 2.433 8 D HA 0.236 4.927 4.640 0.084 0.000 0.255 8 D C 0.968 177.142 176.300 -0.210 0.000 1.226 8 D CA -0.136 53.811 54.000 -0.089 0.000 1.015 8 D CB 0.948 41.731 40.800 -0.027 0.000 1.091 8 D HN 0.469 nan 8.370 nan 0.000 0.527 9 A N -0.640 121.810 122.820 -0.618 0.000 1.933 9 A HA -0.206 4.164 4.320 0.084 0.000 0.218 9 A C 1.945 179.494 177.584 -0.060 0.000 1.175 9 A CA 1.635 53.360 52.037 -0.520 0.000 0.628 9 A CB -0.925 17.425 19.000 -1.083 0.000 0.814 9 A HN 0.701 nan 8.150 nan 0.000 0.444 10 E N 0.226 120.438 120.200 0.020 0.000 2.106 10 E HA -0.216 4.184 4.350 0.084 0.000 0.192 10 E C 2.025 178.806 176.600 0.300 0.000 0.984 10 E CA 1.537 58.066 56.400 0.214 0.000 0.806 10 E CB -0.279 29.515 29.700 0.156 0.000 0.750 10 E HN 0.773 nan 8.360 nan 0.000 0.458 11 Q N -0.103 119.818 119.800 0.201 0.000 2.119 11 Q HA -0.076 4.314 4.340 0.084 0.000 0.201 11 Q C 2.189 178.317 176.000 0.215 0.000 0.972 11 Q CA 1.461 57.388 55.803 0.207 0.000 0.847 11 Q CB -0.142 28.677 28.738 0.135 0.000 0.903 11 Q HN 0.315 nan 8.270 nan 0.000 0.433 12 A N 0.752 123.683 122.820 0.185 0.000 1.873 12 A HA -0.169 4.202 4.320 0.084 0.000 0.215 12 A C 2.029 179.549 177.584 -0.107 0.000 1.186 12 A CA 1.044 53.095 52.037 0.024 0.000 0.616 12 A CB -0.621 18.515 19.000 0.228 0.000 0.823 12 A HN 0.327 nan 8.150 nan 0.000 0.442 13 L N -1.599 119.784 121.223 0.266 0.000 2.079 13 L HA -0.161 4.230 4.340 0.084 0.000 0.210 13 L C 2.299 179.433 176.870 0.441 0.000 1.081 13 L CA 2.221 57.338 54.840 0.462 0.000 0.752 13 L CB -0.821 41.540 42.059 0.503 0.000 0.896 13 L HN 0.553 nan 8.230 nan 0.000 0.433 14 Y N -1.035 119.467 120.300 0.337 0.000 2.128 14 Y HA -0.284 4.314 4.550 0.081 0.000 0.284 14 Y C 2.343 178.264 175.900 0.034 0.000 1.154 14 Y CA 2.242 60.407 58.100 0.108 0.000 1.149 14 Y CB -0.394 38.144 38.460 0.130 0.000 0.976 14 Y HN 0.005 nan 8.280 nan 0.000 0.505 15 V N -0.307 119.682 119.914 0.125 0.000 2.287 15 V HA -0.358 3.812 4.120 0.084 0.000 0.248 15 V C 2.076 178.165 176.094 -0.008 0.000 1.053 15 V CA 2.274 64.569 62.300 -0.010 0.000 1.027 15 V CB -1.059 30.702 31.823 -0.103 0.000 0.646 15 V HN 0.447 nan 8.190 nan 0.000 0.447 16 Y N 1.653 122.058 120.300 0.175 0.000 2.128 16 Y HA -0.256 4.350 4.550 0.093 0.000 0.284 16 Y C 2.507 178.579 175.900 0.287 0.000 1.154 16 Y CA 1.838 60.085 58.100 0.246 0.000 1.149 16 Y CB -1.071 37.557 38.460 0.280 0.000 0.976 16 Y HN 0.433 nan 8.280 nan 0.000 0.505 17 K N 0.344 120.886 120.400 0.237 0.000 2.103 17 K HA -0.135 4.235 4.320 0.084 0.000 0.204 17 K C 2.064 178.687 176.600 0.038 0.000 1.052 17 K CA 1.422 57.764 56.287 0.090 0.000 0.945 17 K CB -0.304 32.194 32.500 -0.004 0.000 0.722 17 K HN -0.029 nan 8.250 nan 0.000 0.443 18 R N 1.034 121.433 120.500 -0.167 0.000 2.092 18 R HA 0.019 4.410 4.340 0.084 0.000 0.231 18 R C 1.702 178.045 176.300 0.072 0.000 1.119 18 R CA 1.738 57.729 56.100 -0.181 0.000 0.970 18 R CB -1.070 28.965 30.300 -0.441 0.000 0.864 18 R HN 0.437 nan 8.270 nan 0.000 0.440 19 c N -0.403 118.310 118.600 0.188 0.000 2.440 19 c HA -0.026 4.594 4.570 0.084 0.000 0.278 19 c C 2.300 176.714 174.090 0.540 0.000 1.295 19 c CA 0.551 57.086 56.329 0.344 0.000 1.738 19 c CB -1.132 41.464 42.510 0.143 0.000 1.987 19 c HN 0.501 nan 8.230 nan 0.000 0.492 20 Y N 1.294 121.829 120.300 0.392 0.000 2.128 20 Y HA -0.234 4.364 4.550 0.081 0.000 0.284 20 Y C 2.537 178.559 175.900 0.204 0.000 1.154 20 Y CA 1.925 60.225 58.100 0.333 0.000 1.149 20 Y CB -0.374 38.235 38.460 0.249 0.000 0.976 20 Y HN 0.425 nan 8.280 nan 0.000 0.505 21 E N -0.267 120.100 120.200 0.278 0.000 2.085 21 E HA -0.223 4.177 4.350 0.084 0.000 0.194 21 E C 1.287 177.922 176.600 0.058 0.000 0.994 21 E CA 1.510 57.986 56.400 0.126 0.000 0.801 21 E CB -0.116 29.612 29.700 0.046 0.000 0.743 21 E HN 0.478 nan 8.360 nan 0.000 0.453 22 D N -1.255 119.162 120.400 0.029 0.000 2.348 22 D HA -0.013 4.678 4.640 0.084 0.000 0.211 22 D C 1.244 177.272 176.300 -0.453 0.000 0.998 22 D CA 0.769 54.652 54.000 -0.195 0.000 0.873 22 D CB 0.246 40.907 40.800 -0.231 0.000 0.925 22 D HN 0.308 nan 8.370 nan 0.000 0.524 23 H N -1.027 118.117 119.070 0.124 0.000 3.400 23 H HA 0.225 4.830 4.556 0.082 0.000 0.251 23 H C 0.649 176.044 175.328 0.112 0.000 1.040 23 H CA -0.205 55.920 56.048 0.129 0.000 1.175 23 H CB 1.355 31.226 29.762 0.183 0.000 1.487 23 H HN 0.024 nan 8.280 nan 0.000 0.505 24 L N 4.918 126.248 121.223 0.177 0.000 2.490 24 L HA 0.055 4.446 4.340 0.084 0.000 0.274 24 L C -1.719 175.079 176.870 -0.120 0.000 1.201 24 L CA -1.387 53.425 54.840 -0.046 0.000 0.869 24 L CB 0.238 42.294 42.059 -0.004 0.000 1.123 24 L HN -0.013 nan 8.230 nan 0.000 0.484 25 P HA 0.123 nan 4.420 nan 0.000 0.274 25 P C -0.871 176.366 177.300 -0.106 0.000 1.237 25 P CA -0.562 62.425 63.100 -0.190 0.000 0.793 25 P CB 1.002 32.539 31.700 -0.271 0.000 0.977 26 S N -0.667 114.992 115.700 -0.068 0.000 2.646 26 S HA 0.723 5.244 4.470 0.084 0.000 0.276 26 S C 0.611 175.190 174.600 -0.035 0.000 1.222 26 S CA 0.181 58.357 58.200 -0.039 0.000 1.014 26 S CB 0.664 63.850 63.200 -0.023 0.000 0.991 26 S HN 1.020 nan 8.310 nan 0.000 0.533 27 G N 1.333 110.119 108.800 -0.024 0.000 2.545 27 G HA2 -0.231 3.779 3.960 0.084 0.000 0.216 27 G HA3 -0.231 3.779 3.960 0.084 0.000 0.216 27 G C 0.772 175.660 174.900 -0.019 0.000 1.314 27 G CA 0.483 45.571 45.100 -0.019 0.000 0.906 27 G HN 1.857 nan 8.290 nan 0.000 0.563 28 S N -0.552 115.139 115.700 -0.016 0.000 2.419 28 S HA -0.069 4.451 4.470 0.084 0.000 0.233 28 S C 1.518 176.110 174.600 -0.012 0.000 1.016 28 S CA 2.141 60.332 58.200 -0.015 0.000 0.974 28 S CB -0.123 63.069 63.200 -0.014 0.000 0.786 28 S HN 0.580 nan 8.310 nan 0.000 0.492 29 D N 1.570 121.971 120.400 0.002 0.000 2.269 29 D HA -0.014 4.677 4.640 0.084 0.000 0.208 29 D C 1.950 178.283 176.300 0.056 0.000 0.963 29 D CA 0.540 54.570 54.000 0.050 0.000 0.864 29 D CB -0.350 40.510 40.800 0.099 0.000 0.936 29 D HN 0.525 nan 8.370 nan 0.000 0.505 30 R N 1.333 121.822 120.500 -0.018 0.000 2.094 30 R HA -0.183 4.208 4.340 0.084 0.000 0.239 30 R C 2.102 178.361 176.300 -0.068 0.000 1.137 30 R CA 1.606 57.671 56.100 -0.058 0.000 0.943 30 R CB -0.014 30.259 30.300 -0.045 0.000 0.850 30 R HN 0.001 nan 8.270 nan 0.000 0.433 31 K N -0.615 119.754 120.400 -0.051 0.000 2.057 31 K HA -0.126 4.244 4.320 0.084 0.000 0.207 31 K C 1.773 178.310 176.600 -0.106 0.000 1.049 31 K CA 2.028 58.279 56.287 -0.060 0.000 0.931 31 K CB -0.074 32.400 32.500 -0.043 0.000 0.714 31 K HN 0.297 nan 8.250 nan 0.000 0.440 32 T N 0.237 114.716 114.554 -0.126 0.000 2.652 32 T HA -0.169 4.232 4.350 0.084 0.000 0.267 32 T C 1.728 176.194 174.700 -0.390 0.000 1.039 32 T CA 1.674 63.639 62.100 -0.226 0.000 1.153 32 T CB -0.550 68.165 68.868 -0.254 0.000 0.863 32 T HN 0.278 nan 8.240 nan 0.000 0.428 33 Y N 0.673 120.669 120.300 -0.507 0.000 2.145 33 Y HA -0.025 4.576 4.550 0.084 0.000 0.286 33 Y C 2.671 177.906 175.900 -1.108 0.000 1.145 33 Y CA 1.136 58.631 58.100 -1.009 0.000 1.148 33 Y CB -0.431 37.230 38.460 -1.332 0.000 0.981 33 Y HN 0.099 nan 8.280 nan 0.000 0.507 34 M N -0.492 118.816 119.600 -0.486 0.000 2.108 34 M HA -0.243 4.288 4.480 0.084 0.000 0.261 34 M C 1.933 178.207 176.300 -0.043 0.000 1.066 34 M CA 2.028 57.222 55.300 -0.176 0.000 1.107 34 M CB -0.251 32.367 32.600 0.031 0.000 1.356 34 M HN 0.193 nan 8.290 nan 0.000 0.406 35 T N 1.141 115.640 114.554 -0.091 0.000 2.708 35 T HA -0.152 4.248 4.350 0.084 0.000 0.266 35 T C 1.680 176.385 174.700 0.008 0.000 1.037 35 T CA 1.584 63.670 62.100 -0.024 0.000 1.146 35 T CB -0.398 68.439 68.868 -0.051 0.000 0.865 35 T HN 0.375 nan 8.240 nan 0.000 0.435 36 L N -0.807 120.371 121.223 -0.075 0.000 2.027 36 L HA -0.052 4.338 4.340 0.084 0.000 0.206 36 L C 2.660 179.663 176.870 0.221 0.000 1.074 36 L CA 1.178 56.037 54.840 0.031 0.000 0.745 36 L CB -0.448 41.582 42.059 -0.048 0.000 0.898 36 L HN 0.350 nan 8.230 nan 0.000 0.433 37 W N 0.168 121.442 121.300 -0.044 0.000 2.388 37 W HA -0.086 4.629 4.660 0.092 0.000 0.294 37 W C 2.447 178.994 176.519 0.047 0.000 1.212 37 W CA 0.287 57.572 57.345 -0.101 0.000 1.271 37 W CB -1.379 27.793 29.460 -0.481 0.000 1.126 37 W HN 0.218 nan 8.180 nan 0.000 0.535 38 N N 0.480 119.405 118.700 0.375 0.000 2.205 38 N HA -0.119 4.672 4.740 0.084 0.000 0.186 38 N C 1.627 177.369 175.510 0.387 0.000 1.015 38 N CA 1.893 55.158 53.050 0.360 0.000 0.862 38 N CB -0.747 37.895 38.487 0.258 0.000 0.986 38 N HN 0.047 nan 8.380 nan 0.000 0.429 39 A N -1.232 121.786 122.820 0.330 0.000 2.278 39 A HA 0.114 4.484 4.320 0.084 0.000 0.212 39 A C -0.353 177.520 177.584 0.482 0.000 1.213 39 A CA -0.375 51.863 52.037 0.334 0.000 0.840 39 A CB -0.754 18.373 19.000 0.212 0.000 0.866 39 A HN 0.421 nan 8.150 nan 0.000 0.489 40 W N -0.667 120.770 121.300 0.229 0.000 5.121 40 W HA -0.209 4.499 4.660 0.080 0.000 0.372 40 W C 0.264 176.993 176.519 0.350 0.000 1.394 40 W CA 0.744 58.257 57.345 0.279 0.000 0.885 40 W CB -1.767 27.833 29.460 0.232 0.000 2.520 40 W HN 0.360 nan 8.180 nan 0.000 1.455 41 R N 0.804 121.547 120.500 0.405 0.000 2.255 41 R HA 0.460 4.851 4.340 0.084 0.000 0.326 41 R C 0.474 176.945 176.300 0.283 0.000 0.986 41 R CA -0.972 55.332 56.100 0.340 0.000 0.847 41 R CB 0.599 31.049 30.300 0.249 0.000 1.111 41 R HN 0.021 nan 8.270 nan 0.000 0.452 42 L N 4.166 125.499 121.223 0.183 0.000 2.437 42 L HA 0.169 4.559 4.340 0.084 0.000 0.243 42 L C -0.216 176.864 176.870 0.350 0.000 1.346 42 L CA 0.513 55.455 54.840 0.171 0.000 1.233 42 L CB -0.491 41.541 42.059 -0.046 0.000 1.436 42 L HN 0.569 nan 8.230 nan 0.000 0.416 43 E N 1.155 121.562 120.200 0.346 0.000 2.408 43 E HA 0.459 4.860 4.350 0.084 0.000 0.275 43 E C -2.540 174.181 176.600 0.202 0.000 0.935 43 E CA -1.956 54.592 56.400 0.247 0.000 0.775 43 E CB 2.421 32.210 29.700 0.148 0.000 1.277 43 E HN -0.006 nan 8.360 nan 0.000 0.455 44 P HA 0.015 nan 4.420 nan 0.000 0.274 44 P C -0.502 176.836 177.300 0.064 0.000 1.256 44 P CA -0.381 62.724 63.100 0.009 0.000 0.795 44 P CB 0.510 32.141 31.700 -0.116 0.000 1.038 45 N N 1.250 119.983 118.700 0.056 0.000 2.895 45 N HA 0.076 4.867 4.740 0.084 0.000 0.277 45 N C -0.971 174.462 175.510 -0.130 0.000 1.185 45 N CA -0.042 53.027 53.050 0.031 0.000 1.106 45 N CB -1.102 37.492 38.487 0.178 0.000 1.422 45 N HN 0.330 nan 8.380 nan 0.000 0.521 46 D N -0.781 119.362 120.400 -0.428 0.000 2.652 46 D HA 0.371 5.062 4.640 0.084 0.000 0.285 46 D C 0.577 176.241 176.300 -1.060 0.000 1.173 46 D CA -0.730 52.951 54.000 -0.531 0.000 0.981 46 D CB 0.322 41.036 40.800 -0.144 0.000 1.440 46 D HN 0.008 nan 8.370 nan 0.000 0.485 47 A N -0.151 122.326 122.820 -0.572 0.000 2.019 47 A HA -0.049 4.322 4.320 0.084 0.000 0.219 47 A C 2.084 179.557 177.584 -0.185 0.000 1.164 47 A CA 1.190 53.029 52.037 -0.329 0.000 0.644 47 A CB -1.033 17.925 19.000 -0.070 0.000 0.805 47 A HN 0.585 nan 8.150 nan 0.000 0.449 48 I N -0.629 119.864 120.570 -0.128 0.000 2.142 48 I HA -0.226 3.995 4.170 0.084 0.000 0.240 48 I C 2.598 178.783 176.117 0.114 0.000 1.078 48 I CA 1.846 63.136 61.300 -0.016 0.000 1.343 48 I CB -0.687 37.180 38.000 -0.221 0.000 1.046 48 I HN 0.236 nan 8.210 nan 0.000 0.405 49 T N -0.810 113.841 114.554 0.160 0.000 2.746 49 T HA -0.188 4.212 4.350 0.084 0.000 0.267 49 T C 1.692 176.365 174.700 -0.045 0.000 1.039 49 T CA 1.484 63.681 62.100 0.162 0.000 1.142 49 T CB -0.583 68.437 68.868 0.254 0.000 0.866 49 T HN 0.474 nan 8.240 nan 0.000 0.444 50 H N -0.180 118.761 119.070 -0.215 0.000 2.319 50 H HA -0.082 4.524 4.556 0.083 0.000 0.299 50 H C 2.481 177.714 175.328 -0.159 0.000 1.092 50 H CA 1.213 57.119 56.048 -0.237 0.000 1.302 50 H CB -0.304 29.311 29.762 -0.246 0.000 1.373 50 H HN 0.349 nan 8.280 nan 0.000 0.497 51 c N 0.235 118.804 118.600 -0.051 0.000 2.464 51 c HA -0.096 4.524 4.570 0.084 0.000 0.278 51 c C 2.506 176.217 174.090 -0.632 0.000 1.375 51 c CA 0.145 56.353 56.329 -0.202 0.000 1.761 51 c CB -0.980 41.518 42.510 -0.020 0.000 1.944 51 c HN 0.574 nan 8.230 nan 0.000 0.509 52 Y N 2.690 122.539 120.300 -0.751 0.000 2.145 52 Y HA -0.148 4.457 4.550 0.093 0.000 0.286 52 Y C 2.452 177.959 175.900 -0.656 0.000 1.145 52 Y CA 1.590 59.127 58.100 -0.940 0.000 1.148 52 Y CB -0.677 37.037 38.460 -1.243 0.000 0.981 52 Y HN 0.221 nan 8.280 nan 0.000 0.507 53 A N 0.544 123.044 122.820 -0.534 0.000 1.883 53 A HA -0.261 4.109 4.320 0.084 0.000 0.217 53 A C 2.336 179.679 177.584 -0.402 0.000 1.186 53 A CA 2.115 53.890 52.037 -0.436 0.000 0.624 53 A CB -0.886 18.080 19.000 -0.056 0.000 0.822 53 A HN 0.557 nan 8.150 nan 0.000 0.444 54 K N -0.653 119.557 120.400 -0.317 0.000 2.063 54 K HA -0.207 4.163 4.320 0.084 0.000 0.208 54 K C 2.143 178.575 176.600 -0.280 0.000 1.048 54 K CA 1.659 57.770 56.287 -0.293 0.000 0.928 54 K CB -0.586 31.772 32.500 -0.236 0.000 0.713 54 K HN 0.517 nan 8.250 nan 0.000 0.442 55 c N 0.339 118.722 118.600 -0.362 0.000 2.413 55 c HA -0.085 4.535 4.570 0.084 0.000 0.276 55 c C 2.480 176.415 174.090 -0.258 0.000 1.236 55 c CA 1.061 57.238 56.329 -0.254 0.000 1.735 55 c CB -0.698 41.646 42.510 -0.276 0.000 2.031 55 c HN 0.416 nan 8.230 nan 0.000 0.474 56 V N 0.893 120.542 119.914 -0.443 0.000 2.379 56 V HA -0.147 4.024 4.120 0.084 0.000 0.245 56 V C 2.422 178.365 176.094 -0.252 0.000 1.044 56 V CA 2.003 64.092 62.300 -0.352 0.000 1.036 56 V CB -0.659 30.867 31.823 -0.495 0.000 0.664 56 V HN 0.578 nan 8.190 nan 0.000 0.453 57 L N -0.177 120.872 121.223 -0.291 0.000 2.079 57 L HA -0.188 4.202 4.340 0.084 0.000 0.210 57 L C 2.617 179.434 176.870 -0.087 0.000 1.081 57 L CA 1.974 56.673 54.840 -0.234 0.000 0.752 57 L CB -0.938 40.965 42.059 -0.260 0.000 0.896 57 L HN 0.353 nan 8.230 nan 0.000 0.433 58 T N -0.635 113.897 114.554 -0.038 0.000 2.737 58 T HA -0.100 4.301 4.350 0.084 0.000 0.265 58 T C 1.842 176.556 174.700 0.024 0.000 1.038 58 T CA 1.295 63.424 62.100 0.048 0.000 1.144 58 T CB -0.538 68.376 68.868 0.078 0.000 0.866 58 T HN 0.543 nan 8.240 nan 0.000 0.434 59 G N 1.385 110.184 108.800 -0.001 0.000 2.418 59 G HA2 -0.093 3.918 3.960 0.084 0.000 0.217 59 G HA3 -0.093 3.918 3.960 0.084 0.000 0.217 59 G C 1.350 176.286 174.900 0.060 0.000 1.158 59 G CA 0.359 45.482 45.100 0.038 0.000 0.771 59 G HN 0.461 nan 8.290 nan 0.000 0.545 60 L N -0.468 120.752 121.223 -0.003 0.000 2.552 60 L HA 0.094 4.485 4.340 0.084 0.000 0.227 60 L C 1.356 178.313 176.870 0.146 0.000 1.146 60 L CA 0.452 55.317 54.840 0.042 0.000 0.858 60 L CB -0.220 41.708 42.059 -0.218 0.000 0.969 60 L HN 0.344 nan 8.230 nan 0.000 0.451 61 Q N -1.645 118.204 119.800 0.083 0.000 2.489 61 Q HA -0.251 4.140 4.340 0.084 0.000 0.259 61 Q C 1.166 177.091 176.000 -0.124 0.000 0.934 61 Q CA 0.619 56.460 55.803 0.063 0.000 1.131 61 Q CB -1.871 27.069 28.738 0.336 0.000 1.472 61 Q HN 0.539 nan 8.270 nan 0.000 0.560 62 I N -0.767 119.734 120.570 -0.116 0.000 2.353 62 I HA -0.139 4.082 4.170 0.084 0.000 0.248 62 I C 1.044 177.160 176.117 -0.001 0.000 1.119 62 I CA 1.054 62.287 61.300 -0.112 0.000 1.417 62 I CB 0.026 37.938 38.000 -0.148 0.000 1.078 62 I HN 0.251 nan 8.210 nan 0.000 0.421 63 Y N 1.498 121.693 120.300 -0.174 0.000 2.341 63 Y HA 0.381 5.007 4.550 0.126 0.000 0.337 63 Y C -0.702 175.071 175.900 -0.212 0.000 1.014 63 Y CA -1.569 56.361 58.100 -0.285 0.000 1.111 63 Y CB 1.096 39.317 38.460 -0.399 0.000 1.194 63 Y HN -0.060 nan 8.280 nan 0.000 0.462 64 D N 8.187 128.068 120.400 -0.865 0.000 2.329 64 D HA 0.354 5.045 4.640 0.084 0.000 0.232 64 D C -1.957 173.706 176.300 -1.061 0.000 1.088 64 D CA -2.345 51.232 54.000 -0.704 0.000 0.835 64 D CB 1.751 42.312 40.800 -0.398 0.000 1.078 64 D HN 0.321 nan 8.370 nan 0.000 0.495 65 P HA -0.124 nan 4.420 nan 0.000 0.225 65 P C 0.953 178.114 177.300 -0.232 0.000 1.156 65 P CA 0.755 63.607 63.100 -0.413 0.000 0.787 65 P CB 0.407 32.064 31.700 -0.072 0.000 0.802 66 Q N 0.467 120.145 119.800 -0.204 0.000 2.083 66 Q HA -0.081 4.309 4.340 0.084 0.000 0.198 66 Q C 1.951 177.876 176.000 -0.127 0.000 0.969 66 Q CA 1.362 57.092 55.803 -0.121 0.000 0.838 66 Q CB -0.573 28.114 28.738 -0.085 0.000 0.900 66 Q HN 0.474 nan 8.270 nan 0.000 0.436 67 E N 0.898 120.991 120.200 -0.179 0.000 2.435 67 E HA -0.060 4.341 4.350 0.084 0.000 0.195 67 E C -0.039 176.466 176.600 -0.157 0.000 1.029 67 E CA -0.035 56.275 56.400 -0.149 0.000 0.865 67 E CB -0.059 29.550 29.700 -0.150 0.000 0.833 67 E HN 0.245 nan 8.360 nan 0.000 0.510 68 N N 0.403 118.957 118.700 -0.243 0.000 2.696 68 N HA -0.226 4.565 4.740 0.084 0.000 0.256 68 N C -1.686 173.760 175.510 -0.108 0.000 1.031 68 N CA 0.826 53.790 53.050 -0.143 0.000 0.730 68 N CB -0.934 37.559 38.487 0.010 0.000 0.894 68 N HN 0.235 nan 8.380 nan 0.000 0.544 69 A N 0.830 123.462 122.820 -0.313 0.000 2.486 69 A HA 0.673 5.044 4.320 0.084 0.000 0.300 69 A C -0.644 176.810 177.584 -0.217 0.000 1.048 69 A CA -0.667 51.272 52.037 -0.163 0.000 0.696 69 A CB 0.696 19.630 19.000 -0.110 0.000 1.278 69 A HN 0.166 nan 8.150 nan 0.000 0.405 70 F N 1.844 121.837 119.950 0.072 0.000 2.456 70 F HA 0.297 4.880 4.527 0.093 0.000 0.358 70 F C 1.028 176.786 175.800 -0.070 0.000 1.095 70 F CA 0.310 58.328 58.000 0.031 0.000 1.216 70 F CB 1.115 40.148 39.000 0.054 0.000 1.125 70 F HN 0.300 nan 8.300 nan 0.000 0.549 71 K N 2.840 123.262 120.400 0.036 0.000 2.319 71 K HA 0.112 4.483 4.320 0.084 0.000 0.237 71 K C 1.098 177.623 176.600 -0.126 0.000 1.113 71 K CA 0.039 56.265 56.287 -0.102 0.000 1.072 71 K CB 0.569 32.926 32.500 -0.239 0.000 1.734 71 K HN 0.729 nan 8.250 nan 0.000 0.429 72 S N 0.306 115.963 115.700 -0.071 0.000 2.383 72 S HA -0.181 4.340 4.470 0.084 0.000 0.229 72 S C 1.040 175.560 174.600 -0.134 0.000 1.030 72 S CA 1.323 59.456 58.200 -0.112 0.000 1.002 72 S CB -0.029 63.125 63.200 -0.077 0.000 0.829 72 S HN 0.336 nan 8.310 nan 0.000 0.467 73 D N 1.310 121.646 120.400 -0.108 0.000 2.348 73 D HA 0.087 4.777 4.640 0.084 0.000 0.216 73 D C 2.032 178.276 176.300 -0.092 0.000 0.970 73 D CA 0.438 54.391 54.000 -0.078 0.000 0.889 73 D CB -0.250 40.526 40.800 -0.042 0.000 0.912 73 D HN 0.516 nan 8.370 nan 0.000 0.524 74 R N -0.160 120.210 120.500 -0.217 0.000 2.189 74 R HA 0.001 4.392 4.340 0.084 0.000 0.218 74 R C 1.657 177.859 176.300 -0.164 0.000 1.074 74 R CA 0.286 56.167 56.100 -0.365 0.000 0.991 74 R CB 0.017 29.700 30.300 -1.027 0.000 0.883 74 R HN 0.134 nan 8.270 nan 0.000 0.457 75 I N 0.989 121.483 120.570 -0.127 0.000 2.179 75 I HA -0.138 4.083 4.170 0.084 0.000 0.242 75 I C -0.977 175.173 176.117 0.055 0.000 1.088 75 I CA 1.200 62.469 61.300 -0.053 0.000 1.357 75 I CB -0.953 36.888 38.000 -0.264 0.000 1.051 75 I HN -0.005 nan 8.210 nan 0.000 0.409 76 P HA -0.077 nan 4.420 nan 0.000 0.220 76 P C 2.076 179.493 177.300 0.196 0.000 1.148 76 P CA 0.986 64.180 63.100 0.155 0.000 0.803 76 P CB 0.078 31.837 31.700 0.098 0.000 0.782 77 V N -0.230 119.794 119.914 0.183 0.000 2.307 77 V HA -0.263 3.908 4.120 0.084 0.000 0.245 77 V C 2.672 178.918 176.094 0.253 0.000 1.045 77 V CA 1.941 64.382 62.300 0.234 0.000 1.024 77 V CB -1.236 30.819 31.823 0.385 0.000 0.651 77 V HN 0.102 nan 8.190 nan 0.000 0.449 78 Q N -0.315 119.697 119.800 0.353 0.000 2.061 78 Q HA -0.263 4.128 4.340 0.084 0.000 0.204 78 Q C 2.097 178.201 176.000 0.172 0.000 0.984 78 Q CA 2.324 58.283 55.803 0.261 0.000 0.846 78 Q CB -0.700 28.065 28.738 0.045 0.000 0.902 78 Q HN 0.719 nan 8.270 nan 0.000 0.421 79 Y N 0.526 120.848 120.300 0.036 0.000 2.097 79 Y HA -0.251 4.347 4.550 0.081 0.000 0.282 79 Y C 2.014 177.939 175.900 0.042 0.000 1.152 79 Y CA 2.218 60.343 58.100 0.041 0.000 1.136 79 Y CB -0.410 38.071 38.460 0.034 0.000 0.975 79 Y HN 0.187 nan 8.280 nan 0.000 0.498 80 Q N 0.159 119.832 119.800 -0.212 0.000 2.170 80 Q HA -0.147 4.244 4.340 0.084 0.000 0.203 80 Q C 2.502 178.311 176.000 -0.319 0.000 0.976 80 Q CA 1.407 56.994 55.803 -0.359 0.000 0.858 80 Q CB -0.772 27.881 28.738 -0.141 0.000 0.907 80 Q HN 0.653 nan 8.270 nan 0.000 0.433 81 A N -0.497 122.149 122.820 -0.291 0.000 2.067 81 A HA -0.134 4.236 4.320 0.084 0.000 0.219 81 A C 0.669 177.762 177.584 -0.818 0.000 1.158 81 A CA 1.099 52.797 52.037 -0.565 0.000 0.661 81 A CB -0.210 18.375 19.000 -0.692 0.000 0.801 81 A HN 0.389 nan 8.150 nan 0.000 0.452 82 Y N -1.008 119.242 120.300 -0.085 0.000 2.717 82 Y HA 0.147 4.743 4.550 0.078 0.000 0.250 82 Y C 1.627 177.480 175.900 -0.078 0.000 1.149 82 Y CA -0.254 57.824 58.100 -0.037 0.000 1.211 82 Y CB 0.056 38.569 38.460 0.089 0.000 1.289 82 Y HN 0.423 nan 8.280 nan 0.000 0.552 83 K N -0.179 120.129 120.400 -0.154 0.000 2.152 83 K HA -0.167 4.203 4.320 0.084 0.000 0.206 83 K C 1.623 178.194 176.600 -0.049 0.000 1.048 83 K CA 2.061 58.209 56.287 -0.231 0.000 0.933 83 K CB -0.648 31.432 32.500 -0.701 0.000 0.721 83 K HN 0.294 nan 8.250 nan 0.000 0.447 84 T N -1.055 113.475 114.554 -0.041 0.000 2.995 84 T HA 0.029 4.430 4.350 0.084 0.000 0.269 84 T C 1.828 176.550 174.700 0.036 0.000 1.091 84 T CA 0.699 62.798 62.100 -0.001 0.000 1.128 84 T CB -0.269 68.590 68.868 -0.014 0.000 0.891 84 T HN 0.268 nan 8.240 nan 0.000 0.492 85 I N 1.970 122.580 120.570 0.066 0.000 2.556 85 I HA 0.006 4.226 4.170 0.084 0.000 0.251 85 I C 3.047 179.216 176.117 0.086 0.000 1.105 85 I CA 1.256 62.604 61.300 0.079 0.000 1.436 85 I CB -0.428 37.632 38.000 0.100 0.000 1.139 85 I HN 0.351 nan 8.210 nan 0.000 0.438 86 T N -2.391 112.233 114.554 0.117 0.000 2.904 86 T HA -0.118 4.283 4.350 0.084 0.000 0.267 86 T C 1.175 175.942 174.700 0.112 0.000 1.059 86 T CA 0.429 62.601 62.100 0.120 0.000 1.137 86 T CB -0.077 68.888 68.868 0.162 0.000 0.879 86 T HN 0.276 nan 8.240 nan 0.000 0.467 87 Q N 0.633 120.506 119.800 0.123 0.000 2.468 87 Q HA -0.145 4.245 4.340 0.084 0.000 0.256 87 Q C -0.046 176.045 176.000 0.151 0.000 0.984 87 Q CA 0.707 56.583 55.803 0.122 0.000 1.110 87 Q CB -2.564 26.220 28.738 0.076 0.000 1.527 87 Q HN 0.698 nan 8.270 nan 0.000 0.535 88 S N 0.581 116.414 115.700 0.222 0.000 2.573 88 S HA 0.144 4.664 4.470 0.084 0.000 0.277 88 S C 0.660 175.328 174.600 0.113 0.000 1.346 88 S CA -0.037 58.257 58.200 0.157 0.000 1.034 88 S CB 0.737 64.031 63.200 0.157 0.000 0.879 88 S HN 0.124 nan 8.310 nan 0.000 0.528 89 K N 2.097 122.480 120.400 -0.029 0.000 2.258 89 K HA 0.111 4.481 4.320 0.084 0.000 0.284 89 K C 1.039 177.518 176.600 -0.201 0.000 1.051 89 K CA -0.406 55.854 56.287 -0.045 0.000 0.923 89 K CB 0.790 33.279 32.500 -0.018 0.000 1.046 89 K HN 0.493 nan 8.250 nan 0.000 0.474 90 Q N 3.683 123.403 119.800 -0.132 0.000 2.112 90 Q HA -0.268 4.123 4.340 0.084 0.000 0.206 90 Q C 1.763 177.684 176.000 -0.132 0.000 0.987 90 Q CA 1.942 57.640 55.803 -0.175 0.000 0.858 90 Q CB 0.021 28.791 28.738 0.054 0.000 0.905 90 Q HN 0.575 nan 8.270 nan 0.000 0.420 91 K N -0.137 120.227 120.400 -0.060 0.000 2.032 91 K HA -0.232 4.139 4.320 0.084 0.000 0.209 91 K C 2.087 178.671 176.600 -0.027 0.000 1.048 91 K CA 1.768 58.039 56.287 -0.028 0.000 0.927 91 K CB -0.228 32.271 32.500 -0.002 0.000 0.712 91 K HN 0.392 nan 8.250 nan 0.000 0.441 92 E N -0.106 120.073 120.200 -0.036 0.000 2.107 92 E HA -0.126 4.275 4.350 0.084 0.000 0.191 92 E C 1.888 178.449 176.600 -0.065 0.000 0.982 92 E CA 0.890 57.305 56.400 0.024 0.000 0.809 92 E CB 0.225 29.954 29.700 0.049 0.000 0.756 92 E HN 0.159 nan 8.360 nan 0.000 0.459 93 V N 0.711 120.513 119.914 -0.186 0.000 2.287 93 V HA -0.277 3.894 4.120 0.084 0.000 0.248 93 V C 2.360 178.365 176.094 -0.147 0.000 1.053 93 V CA 2.196 64.367 62.300 -0.216 0.000 1.027 93 V CB -0.767 30.748 31.823 -0.513 0.000 0.646 93 V HN 0.343 nan 8.190 nan 0.000 0.447 94 T N -0.418 114.065 114.554 -0.118 0.000 2.720 94 T HA -0.224 4.177 4.350 0.084 0.000 0.268 94 T C 1.817 176.471 174.700 -0.077 0.000 1.037 94 T CA 1.841 63.896 62.100 -0.075 0.000 1.144 94 T CB -0.252 68.593 68.868 -0.038 0.000 0.864 94 T HN 0.615 nan 8.240 nan 0.000 0.444 95 E N -0.245 119.924 120.200 -0.052 0.000 2.110 95 E HA -0.134 4.266 4.350 0.084 0.000 0.193 95 E C 1.934 178.389 176.600 -0.242 0.000 0.988 95 E CA 0.899 57.305 56.400 0.010 0.000 0.804 95 E CB -0.198 29.642 29.700 0.233 0.000 0.745 95 E HN 0.453 nan 8.360 nan 0.000 0.458 96 Y N 1.983 121.753 120.300 -0.884 0.000 2.145 96 Y HA -0.247 4.357 4.550 0.090 0.000 0.286 96 Y C 2.331 177.931 175.900 -0.500 0.000 1.145 96 Y CA 1.839 59.177 58.100 -1.270 0.000 1.148 96 Y CB -0.617 37.220 38.460 -1.039 0.000 0.981 96 Y HN 0.010 nan 8.280 nan 0.000 0.507 97 Q N 0.411 120.020 119.800 -0.318 0.000 2.077 97 Q HA -0.272 4.119 4.340 0.084 0.000 0.206 97 Q C 2.114 178.017 176.000 -0.163 0.000 0.989 97 Q CA 2.481 58.130 55.803 -0.257 0.000 0.853 97 Q CB -0.136 28.506 28.738 -0.159 0.000 0.907 97 Q HN 0.476 nan 8.270 nan 0.000 0.418 98 K N -0.167 120.168 120.400 -0.109 0.000 2.057 98 K HA -0.084 4.287 4.320 0.084 0.000 0.206 98 K C 2.109 178.690 176.600 -0.031 0.000 1.050 98 K CA 1.069 57.327 56.287 -0.049 0.000 0.935 98 K CB -0.186 32.306 32.500 -0.014 0.000 0.715 98 K HN 0.294 nan 8.250 nan 0.000 0.439 99 A N 1.279 124.093 122.820 -0.010 0.000 1.940 99 A HA -0.148 4.222 4.320 0.084 0.000 0.219 99 A C 2.093 179.648 177.584 -0.049 0.000 1.176 99 A CA 1.304 53.366 52.037 0.041 0.000 0.631 99 A CB -0.626 18.515 19.000 0.235 0.000 0.814 99 A HN 0.172 nan 8.150 nan 0.000 0.446 100 L N -0.917 120.241 121.223 -0.109 0.000 2.093 100 L HA -0.167 4.224 4.340 0.084 0.000 0.208 100 L C 3.027 179.832 176.870 -0.108 0.000 1.085 100 L CA 0.924 55.661 54.840 -0.172 0.000 0.755 100 L CB -0.415 41.526 42.059 -0.196 0.000 0.904 100 L HN 0.436 nan 8.230 nan 0.000 0.435 101 A N -0.206 122.576 122.820 -0.064 0.000 2.019 101 A HA -0.109 4.261 4.320 0.084 0.000 0.219 101 A C 2.392 179.974 177.584 -0.004 0.000 1.164 101 A CA 1.552 53.578 52.037 -0.019 0.000 0.644 101 A CB -0.501 18.486 19.000 -0.022 0.000 0.805 101 A HN 0.405 nan 8.150 nan 0.000 0.449 102 A N -0.577 122.229 122.820 -0.023 0.000 2.123 102 A HA 0.552 4.923 4.320 0.084 0.000 0.214 102 A C 1.399 178.974 177.584 -0.014 0.000 1.152 102 A CA 0.740 52.771 52.037 -0.011 0.000 0.728 102 A CB -0.666 18.327 19.000 -0.011 0.000 0.814 102 A HN 0.934 nan 8.150 nan 0.000 0.464 103 A N 0.594 123.376 122.820 -0.064 0.000 2.440 103 A HA 0.438 4.808 4.320 0.084 0.000 0.251 103 A C 0.030 177.679 177.584 0.108 0.000 1.089 103 A CA -0.310 51.667 52.037 -0.099 0.000 0.779 103 A CB -0.068 18.631 19.000 -0.502 0.000 1.022 103 A HN 0.292 nan 8.150 nan 0.000 0.492 104 N N 1.755 120.543 118.700 0.146 0.000 2.501 104 N HA 0.431 5.222 4.740 0.084 0.000 0.245 104 N C 0.673 176.347 175.510 0.273 0.000 0.974 104 N CA 0.186 53.350 53.050 0.190 0.000 0.941 104 N CB 1.424 39.971 38.487 0.101 0.000 1.122 104 N HN 0.565 nan 8.380 nan 0.000 0.507 105 A N 3.921 126.925 122.820 0.307 0.000 2.067 105 A HA -0.057 4.313 4.320 0.084 0.000 0.219 105 A C 1.239 178.867 177.584 0.073 0.000 1.158 105 A CA 0.969 53.105 52.037 0.164 0.000 0.661 105 A CB -0.357 18.648 19.000 0.008 0.000 0.801 105 A HN 0.898 nan 8.150 nan 0.000 0.452 106 K N -2.036 118.412 120.400 0.079 0.000 1.699 106 K HA -0.316 4.055 4.320 0.084 0.000 0.127 106 K C 1.572 178.189 176.600 0.029 0.000 1.157 106 K CA 2.036 58.351 56.287 0.047 0.000 0.341 106 K CB -1.639 30.885 32.500 0.040 0.000 0.645 106 K HN 0.728 nan 8.250 nan 0.000 0.848 107 S N 0.945 116.653 115.700 0.014 0.000 2.489 107 S HA 0.083 4.604 4.470 0.084 0.000 0.228 107 S C 1.437 176.040 174.600 0.005 0.000 0.995 107 S CA 1.520 59.725 58.200 0.009 0.000 0.934 107 S CB 0.464 63.666 63.200 0.004 0.000 0.771 107 S HN 1.295 nan 8.310 nan 0.000 0.522 108 G N 1.290 110.073 108.800 -0.028 0.000 2.159 108 G HA2 -0.302 3.708 3.960 0.084 0.000 0.256 108 G HA3 -0.302 3.708 3.960 0.084 0.000 0.256 108 G C 0.259 175.085 174.900 -0.124 0.000 0.977 108 G CA 0.393 45.442 45.100 -0.085 0.000 0.652 108 G HN 1.450 nan 8.290 nan 0.000 0.531 109 S N -0.927 114.728 115.700 -0.074 0.000 2.580 109 S HA 0.329 4.849 4.470 0.084 0.000 0.266 109 S C 1.867 176.410 174.600 -0.094 0.000 1.354 109 S CA 0.291 58.455 58.200 -0.060 0.000 1.008 109 S CB 1.219 64.402 63.200 -0.030 0.000 0.898 109 S HN 0.762 nan 8.310 nan 0.000 0.555 110 c N 0.730 119.294 118.600 -0.060 0.000 2.398 110 c HA -0.100 4.520 4.570 0.084 0.000 0.276 110 c C 2.833 176.892 174.090 -0.052 0.000 1.222 110 c CA 0.832 57.132 56.329 -0.049 0.000 1.746 110 c CB -1.678 40.840 42.510 0.015 0.000 2.039 110 c HN 0.832 nan 8.230 nan 0.000 0.470 111 V N 1.010 120.866 119.914 -0.096 0.000 2.427 111 V HA -0.159 4.011 4.120 0.084 0.000 0.248 111 V C 2.032 178.056 176.094 -0.116 0.000 1.051 111 V CA 2.371 64.503 62.300 -0.280 0.000 1.048 111 V CB -0.581 31.075 31.823 -0.278 0.000 0.666 111 V HN 0.462 nan 8.190 nan 0.000 0.456 112 D N -0.106 120.258 120.400 -0.061 0.000 2.117 112 D HA -0.109 4.582 4.640 0.084 0.000 0.198 112 D C 2.086 178.398 176.300 0.020 0.000 0.982 112 D CA 1.507 55.496 54.000 -0.017 0.000 0.828 112 D CB -0.201 40.587 40.800 -0.020 0.000 0.967 112 D HN 0.428 nan 8.370 nan 0.000 0.464 113 L N -0.457 120.745 121.223 -0.034 0.000 2.072 113 L HA -0.157 4.234 4.340 0.084 0.000 0.205 113 L C 2.436 179.392 176.870 0.144 0.000 1.079 113 L CA 0.833 55.682 54.840 0.016 0.000 0.752 113 L CB -0.562 41.329 42.059 -0.279 0.000 0.906 113 L HN 0.063 nan 8.230 nan 0.000 0.436 114 Y N 1.603 121.875 120.300 -0.047 0.000 2.128 114 Y HA -0.304 4.295 4.550 0.082 0.000 0.284 114 Y C 2.542 178.445 175.900 0.006 0.000 1.154 114 Y CA 1.914 60.003 58.100 -0.018 0.000 1.149 114 Y CB -0.182 38.218 38.460 -0.100 0.000 0.976 114 Y HN 0.208 nan 8.280 nan 0.000 0.505 115 N N 0.422 119.183 118.700 0.103 0.000 2.120 115 N HA -0.172 4.618 4.740 0.084 0.000 0.188 115 N C 1.934 177.430 175.510 -0.023 0.000 1.024 115 N CA 1.490 54.554 53.050 0.022 0.000 0.852 115 N CB -0.774 37.742 38.487 0.049 0.000 1.003 115 N HN 0.551 nan 8.380 nan 0.000 0.424 116 A N -0.255 122.591 122.820 0.044 0.000 1.898 116 A HA -0.137 4.234 4.320 0.084 0.000 0.216 116 A C 2.093 179.644 177.584 -0.056 0.000 1.181 116 A CA 0.944 52.999 52.037 0.031 0.000 0.620 116 A CB -0.784 18.323 19.000 0.178 0.000 0.819 116 A HN 0.380 nan 8.150 nan 0.000 0.442 117 Y N -0.553 119.670 120.300 -0.129 0.000 2.420 117 Y HA 0.048 4.655 4.550 0.095 0.000 0.292 117 Y C 1.861 177.686 175.900 -0.126 0.000 1.119 117 Y CA 0.725 58.731 58.100 -0.156 0.000 1.229 117 Y CB -0.118 38.310 38.460 -0.053 0.000 1.026 117 Y HN 0.234 nan 8.280 nan 0.000 0.554 118 L N 1.886 122.950 121.223 -0.265 0.000 1.990 118 L HA -0.165 4.226 4.340 0.084 0.000 0.213 118 L C -0.682 176.055 176.870 -0.220 0.000 1.072 118 L CA 2.275 56.920 54.840 -0.325 0.000 0.755 118 L CB -1.610 40.169 42.059 -0.466 0.000 0.889 118 L HN 0.093 nan 8.230 nan 0.000 0.432 119 P HA -0.083 nan 4.420 nan 0.000 0.221 119 P C 1.967 179.156 177.300 -0.185 0.000 1.150 119 P CA 1.259 64.266 63.100 -0.155 0.000 0.800 119 P CB -0.008 31.623 31.700 -0.115 0.000 0.787 120 V N 0.219 119.976 119.914 -0.261 0.000 2.295 120 V HA -0.251 3.920 4.120 0.084 0.000 0.246 120 V C 2.710 178.653 176.094 -0.252 0.000 1.049 120 V CA 2.272 64.451 62.300 -0.201 0.000 1.024 120 V CB -1.782 29.837 31.823 -0.341 0.000 0.648 120 V HN 0.165 nan 8.190 nan 0.000 0.447 121 H N 1.077 119.760 119.070 -0.645 0.000 2.319 121 H HA -0.158 4.448 4.556 0.083 0.000 0.299 121 H C 2.252 177.493 175.328 -0.145 0.000 1.092 121 H CA 2.216 58.075 56.048 -0.314 0.000 1.302 121 H CB -0.113 29.537 29.762 -0.187 0.000 1.373 121 H HN 0.332 nan 8.280 nan 0.000 0.497 122 N N 0.145 118.760 118.700 -0.142 0.000 2.223 122 N HA -0.138 4.653 4.740 0.084 0.000 0.185 122 N C 2.048 177.397 175.510 -0.269 0.000 1.016 122 N CA 1.108 54.060 53.050 -0.164 0.000 0.863 122 N CB -0.280 38.159 38.487 -0.081 0.000 0.983 122 N HN 0.454 nan 8.380 nan 0.000 0.429 123 R N -0.589 119.699 120.500 -0.352 0.000 2.075 123 R HA 0.054 4.445 4.340 0.084 0.000 0.226 123 R C 0.444 176.273 176.300 -0.786 0.000 1.114 123 R CA 0.994 56.725 56.100 -0.615 0.000 0.972 123 R CB 0.057 29.863 30.300 -0.823 0.000 0.869 123 R HN 0.055 nan 8.270 nan 0.000 0.437 124 F N -0.663 119.099 119.950 -0.313 0.000 2.698 124 F HA 0.180 4.760 4.527 0.088 0.000 0.304 124 F C 1.196 176.741 175.800 -0.426 0.000 1.108 124 F CA -0.450 57.299 58.000 -0.418 0.000 1.263 124 F CB 0.620 39.201 39.000 -0.698 0.000 1.013 124 F HN -0.169 nan 8.300 nan 0.000 0.532 125 V N 0.966 120.707 119.914 -0.287 0.000 2.282 125 V HA -0.320 3.851 4.120 0.084 0.000 0.249 125 V C 2.151 178.113 176.094 -0.220 0.000 1.057 125 V CA 2.529 64.648 62.300 -0.300 0.000 1.032 125 V CB -0.119 31.426 31.823 -0.464 0.000 0.645 125 V HN 0.364 nan 8.190 nan 0.000 0.447 126 N N 0.033 118.613 118.700 -0.199 0.000 2.120 126 N HA -0.144 4.647 4.740 0.084 0.000 0.188 126 N C 1.690 177.111 175.510 -0.148 0.000 1.024 126 N CA 1.873 54.815 53.050 -0.180 0.000 0.852 126 N CB -0.679 37.728 38.487 -0.133 0.000 1.003 126 N HN 0.525 nan 8.380 nan 0.000 0.424 127 L N 1.506 122.663 121.223 -0.111 0.000 2.042 127 L HA -0.151 4.239 4.340 0.084 0.000 0.210 127 L C 2.381 179.217 176.870 -0.056 0.000 1.076 127 L CA 1.820 56.614 54.840 -0.077 0.000 0.749 127 L CB -1.047 40.975 42.059 -0.062 0.000 0.893 127 L HN 0.248 nan 8.230 nan 0.000 0.432 128 S N -0.644 115.000 115.700 -0.093 0.000 2.382 128 S HA -0.227 4.294 4.470 0.084 0.000 0.228 128 S C 2.113 176.804 174.600 0.151 0.000 1.027 128 S CA 1.159 59.461 58.200 0.170 0.000 0.991 128 S CB -0.664 62.698 63.200 0.270 0.000 0.823 128 S HN 0.583 nan 8.310 nan 0.000 0.469 129 R N 0.557 120.943 120.500 -0.191 0.000 2.148 129 R HA 0.077 4.467 4.340 0.084 0.000 0.227 129 R C 2.697 178.914 176.300 -0.138 0.000 1.103 129 R CA 1.184 57.045 56.100 -0.399 0.000 0.983 129 R CB -0.227 29.614 30.300 -0.766 0.000 0.874 129 R HN 0.461 nan 8.270 nan 0.000 0.451 130 Q N 0.704 120.458 119.800 -0.078 0.000 2.049 130 Q HA -0.054 4.337 4.340 0.084 0.000 0.198 130 Q C 2.303 178.284 176.000 -0.032 0.000 0.971 130 Q CA 1.243 57.034 55.803 -0.019 0.000 0.833 130 Q CB -0.152 28.591 28.738 0.008 0.000 0.896 130 Q HN 0.373 nan 8.270 nan 0.000 0.434 131 L N -0.982 120.231 121.223 -0.016 0.000 2.056 131 L HA -0.150 4.241 4.340 0.084 0.000 0.207 131 L C 1.168 177.714 176.870 -0.540 0.000 1.078 131 L CA 1.164 55.908 54.840 -0.160 0.000 0.749 131 L CB -0.305 41.701 42.059 -0.088 0.000 0.901 131 L HN 0.201 nan 8.230 nan 0.000 0.433 132 Y N -1.239 118.987 120.300 -0.123 0.000 2.708 132 Y HA 0.198 4.793 4.550 0.075 0.000 0.287 132 Y C 0.103 175.999 175.900 -0.008 0.000 1.145 132 Y CA -0.846 57.189 58.100 -0.108 0.000 1.249 132 Y CB -0.459 38.164 38.460 0.272 0.000 1.152 132 Y HN 0.156 nan 8.280 nan 0.000 0.532 133 H N -1.644 117.561 119.070 0.224 0.000 2.756 133 H HA -0.152 4.453 4.556 0.082 0.000 0.315 133 H C 1.197 176.721 175.328 0.327 0.000 1.210 133 H CA 0.640 56.782 56.048 0.157 0.000 1.150 133 H CB -1.571 28.211 29.762 0.033 0.000 1.463 133 H HN 0.646 nan 8.280 nan 0.000 0.427 134 G N 0.415 109.388 108.800 0.289 0.000 3.434 134 G HA2 0.261 4.272 3.960 0.084 0.000 0.258 134 G HA3 0.261 4.272 3.960 0.084 0.000 0.258 134 G C 0.663 175.536 174.900 -0.045 0.000 1.128 134 G CA 0.552 45.771 45.100 0.199 0.000 0.792 134 G HN 0.593 nan 8.290 nan 0.000 0.539 135 T N -3.388 111.178 114.554 0.020 0.000 2.893 135 T HA 0.430 4.831 4.350 0.084 0.000 0.291 135 T C 1.136 175.891 174.700 0.092 0.000 1.028 135 T CA -0.536 61.570 62.100 0.011 0.000 0.995 135 T CB 2.140 70.983 68.868 -0.042 0.000 1.051 135 T HN -0.178 nan 8.240 nan 0.000 0.470 136 V N 1.676 121.647 119.914 0.095 0.000 2.287 136 V HA -0.140 4.031 4.120 0.084 0.000 0.248 136 V C 2.773 178.925 176.094 0.097 0.000 1.053 136 V CA 2.386 64.753 62.300 0.112 0.000 1.027 136 V CB -0.805 31.074 31.823 0.093 0.000 0.646 136 V HN 1.087 nan 8.190 nan 0.000 0.447 137 E N 0.097 120.336 120.200 0.066 0.000 2.072 137 E HA -0.151 4.250 4.350 0.084 0.000 0.191 137 E C 2.270 178.903 176.600 0.055 0.000 0.985 137 E CA 1.271 57.704 56.400 0.055 0.000 0.801 137 E CB -0.391 29.331 29.700 0.036 0.000 0.750 137 E HN 0.577 nan 8.360 nan 0.000 0.452 138 G N 0.675 109.505 108.800 0.050 0.000 2.404 138 G HA2 -0.230 3.781 3.960 0.084 0.000 0.215 138 G HA3 -0.230 3.781 3.960 0.084 0.000 0.215 138 G C 1.660 176.585 174.900 0.041 0.000 1.174 138 G CA 0.834 45.964 45.100 0.050 0.000 0.780 138 G HN 0.398 nan 8.290 nan 0.000 0.537 139 A N 1.256 124.111 122.820 0.059 0.000 1.933 139 A HA 0.231 4.602 4.320 0.084 0.000 0.218 139 A C 2.805 180.376 177.584 -0.022 0.000 1.175 139 A CA 2.246 54.261 52.037 -0.036 0.000 0.628 139 A CB -0.784 18.270 19.000 0.091 0.000 0.814 139 A HN 0.810 nan 8.150 nan 0.000 0.444 140 A N -0.127 122.777 122.820 0.141 0.000 1.940 140 A HA -0.197 4.174 4.320 0.084 0.000 0.219 140 A C 2.094 179.746 177.584 0.114 0.000 1.176 140 A CA 1.881 54.041 52.037 0.204 0.000 0.631 140 A CB -0.427 18.652 19.000 0.133 0.000 0.814 140 A HN 0.577 nan 8.150 nan 0.000 0.446 141 K N -0.470 119.957 120.400 0.044 0.000 2.097 141 K HA -0.053 4.318 4.320 0.084 0.000 0.205 141 K C 1.763 178.352 176.600 -0.018 0.000 1.050 141 K CA 1.203 57.505 56.287 0.024 0.000 0.938 141 K CB -0.259 32.256 32.500 0.025 0.000 0.718 141 K HN 0.417 nan 8.250 nan 0.000 0.442 142 I N 0.388 120.881 120.570 -0.128 0.000 2.179 142 I HA -0.257 3.964 4.170 0.084 0.000 0.242 142 I C 2.132 178.130 176.117 -0.199 0.000 1.088 142 I CA 1.711 62.857 61.300 -0.258 0.000 1.357 142 I CB -1.207 36.417 38.000 -0.627 0.000 1.051 142 I HN 0.108 nan 8.210 nan 0.000 0.409 143 Y N 1.422 121.675 120.300 -0.078 0.000 2.181 143 Y HA -0.150 4.451 4.550 0.085 0.000 0.288 143 Y C 2.752 178.639 175.900 -0.023 0.000 1.146 143 Y CA 1.360 59.427 58.100 -0.054 0.000 1.164 143 Y CB -1.087 37.340 38.460 -0.056 0.000 0.982 143 Y HN 0.137 nan 8.280 nan 0.000 0.515 144 A N -0.106 122.798 122.820 0.141 0.000 1.933 144 A HA -0.075 4.296 4.320 0.084 0.000 0.218 144 A C 2.387 180.007 177.584 0.060 0.000 1.175 144 A CA 1.754 53.842 52.037 0.085 0.000 0.628 144 A CB -1.090 17.949 19.000 0.066 0.000 0.814 144 A HN 0.385 nan 8.150 nan 0.000 0.444 145 A N -1.588 121.259 122.820 0.046 0.000 2.067 145 A HA 0.363 4.734 4.320 0.084 0.000 0.217 145 A C 1.175 178.786 177.584 0.045 0.000 1.156 145 A CA 0.764 52.825 52.037 0.040 0.000 0.683 145 A CB -0.209 18.814 19.000 0.038 0.000 0.808 145 A HN 0.457 nan 8.150 nan 0.000 0.455 146 M N 0.476 120.107 119.600 0.052 0.000 2.126 146 M HA 0.227 4.757 4.480 0.084 0.000 0.217 146 M C -2.182 174.173 176.300 0.091 0.000 0.873 146 M CA -1.536 53.801 55.300 0.062 0.000 0.707 146 M CB 2.177 34.808 32.600 0.052 0.000 1.515 146 M HN -0.005 nan 8.290 nan 0.000 0.369 147 P HA -0.135 nan 4.420 nan 0.000 0.228 147 P C 0.523 177.907 177.300 0.139 0.000 1.151 147 P CA 1.202 64.361 63.100 0.099 0.000 0.770 147 P CB 0.260 32.000 31.700 0.066 0.000 0.786 148 E N -0.237 120.048 120.200 0.142 0.000 2.502 148 E HA 0.108 4.509 4.350 0.084 0.000 0.194 148 E C 0.923 177.693 176.600 0.284 0.000 1.062 148 E CA -0.082 56.445 56.400 0.212 0.000 0.867 148 E CB -0.184 29.604 29.700 0.146 0.000 0.888 148 E HN 0.439 nan 8.360 nan 0.000 0.510 149 I N 1.660 122.339 120.570 0.181 0.000 2.428 149 I HA 0.060 4.281 4.170 0.084 0.000 0.289 149 I C 0.905 177.006 176.117 -0.026 0.000 1.019 149 I CA -0.512 60.834 61.300 0.077 0.000 1.351 149 I CB 0.885 38.951 38.000 0.109 0.000 1.412 149 I HN -0.293 nan 8.210 nan 0.000 0.513 150 K N 6.611 126.732 120.400 -0.465 0.000 2.472 150 K HA 0.015 4.386 4.320 0.084 0.000 0.280 150 K C -0.259 176.125 176.600 -0.360 0.000 1.028 150 K CA -0.210 55.692 56.287 -0.642 0.000 1.045 150 K CB 0.569 32.307 32.500 -1.270 0.000 0.902 150 K HN 0.491 nan 8.250 nan 0.000 0.478 151 Q N 3.081 122.680 119.800 -0.335 0.000 2.256 151 Q HA 0.147 4.538 4.340 0.084 0.000 0.232 151 Q C -0.422 175.250 176.000 -0.546 0.000 0.965 151 Q CA -0.321 55.164 55.803 -0.530 0.000 0.908 151 Q CB 0.753 29.274 28.738 -0.363 0.000 1.209 151 Q HN 0.449 nan 8.270 nan 0.000 0.489 152 K N -0.055 119.952 120.400 -0.655 0.000 2.448 152 K HA 0.223 4.593 4.320 0.084 0.000 0.278 152 K C 0.822 177.256 176.600 -0.277 0.000 1.009 152 K CA 0.840 56.870 56.287 -0.429 0.000 0.995 152 K CB 0.123 32.423 32.500 -0.335 0.000 0.917 152 K HN 0.917 nan 8.250 nan 0.000 0.481 153 G N 1.609 110.293 108.800 -0.194 0.000 2.195 153 G HA2 -0.305 3.706 3.960 0.084 0.000 0.246 153 G HA3 -0.305 3.706 3.960 0.084 0.000 0.246 153 G C -0.090 174.755 174.900 -0.092 0.000 0.984 153 G CA 0.179 45.215 45.100 -0.105 0.000 0.633 153 G HN 0.632 nan 8.290 nan 0.000 0.525 154 E N 1.261 121.375 120.200 -0.144 0.000 2.158 154 E HA 0.583 4.983 4.350 0.084 0.000 0.271 154 E C 0.748 177.280 176.600 -0.113 0.000 0.911 154 E CA -0.007 56.334 56.400 -0.099 0.000 0.767 154 E CB 0.955 30.592 29.700 -0.104 0.000 1.120 154 E HN 0.436 nan 8.360 nan 0.000 0.405 155 S N 3.274 118.961 115.700 -0.022 0.000 2.603 155 S HA 0.115 4.635 4.470 0.084 0.000 0.268 155 S C 0.809 175.453 174.600 0.073 0.000 1.317 155 S CA -0.553 57.667 58.200 0.034 0.000 1.012 155 S CB 0.516 63.752 63.200 0.061 0.000 0.926 155 S HN 0.568 nan 8.310 nan 0.000 0.539 156 F N 1.315 121.353 119.950 0.147 0.000 2.161 156 F HA -0.036 4.542 4.527 0.085 0.000 0.300 156 F C 2.311 178.217 175.800 0.176 0.000 1.089 156 F CA 1.854 59.926 58.000 0.120 0.000 1.282 156 F CB -0.839 38.145 39.000 -0.025 0.000 1.010 156 F HN 0.726 nan 8.300 nan 0.000 0.485 157 H N -1.003 118.190 119.070 0.206 0.000 2.353 157 H HA -0.054 4.553 4.556 0.085 0.000 0.300 157 H C 2.268 177.782 175.328 0.310 0.000 1.090 157 H CA 1.290 57.467 56.048 0.215 0.000 1.327 157 H CB -0.848 28.899 29.762 -0.025 0.000 1.383 157 H HN 0.217 nan 8.280 nan 0.000 0.508 158 A N 0.176 123.198 122.820 0.336 0.000 1.897 158 A HA -0.182 4.189 4.320 0.084 0.000 0.215 158 A C 2.189 179.914 177.584 0.235 0.000 1.181 158 A CA 1.338 53.531 52.037 0.259 0.000 0.620 158 A CB -1.046 18.050 19.000 0.160 0.000 0.821 158 A HN 0.530 nan 8.150 nan 0.000 0.443 159 Y N 0.339 120.700 120.300 0.102 0.000 2.128 159 Y HA -0.329 4.272 4.550 0.086 0.000 0.284 159 Y C 2.490 178.470 175.900 0.133 0.000 1.154 159 Y CA 1.966 60.105 58.100 0.065 0.000 1.149 159 Y CB -0.684 37.746 38.460 -0.048 0.000 0.976 159 Y HN 0.371 nan 8.280 nan 0.000 0.505 160 c N 0.456 119.235 118.600 0.298 0.000 2.457 160 c HA -0.122 4.498 4.570 0.084 0.000 0.278 160 c C 2.629 176.782 174.090 0.104 0.000 1.309 160 c CA 1.172 57.614 56.329 0.188 0.000 1.735 160 c CB -1.122 41.565 42.510 0.295 0.000 1.992 160 c HN 0.689 nan 8.230 nan 0.000 0.493 161 E N 1.515 121.870 120.200 0.259 0.000 2.058 161 E HA -0.306 4.095 4.350 0.084 0.000 0.194 161 E C 2.173 178.898 176.600 0.209 0.000 0.997 161 E CA 1.454 58.048 56.400 0.323 0.000 0.801 161 E CB -0.211 29.758 29.700 0.449 0.000 0.746 161 E HN 0.623 nan 8.360 nan 0.000 0.450 162 K N 0.130 120.575 120.400 0.076 0.000 2.152 162 K HA -0.168 4.202 4.320 0.084 0.000 0.206 162 K C 2.118 178.678 176.600 -0.066 0.000 1.048 162 K CA 1.433 57.719 56.287 -0.002 0.000 0.933 162 K CB 0.069 32.526 32.500 -0.072 0.000 0.721 162 K HN -0.002 nan 8.250 nan 0.000 0.447 163 R N -0.864 119.547 120.500 -0.149 0.000 2.223 163 R HA 0.148 4.538 4.340 0.084 0.000 0.198 163 R C 2.026 178.223 176.300 -0.172 0.000 0.984 163 R CA 0.718 56.715 56.100 -0.172 0.000 1.018 163 R CB 0.194 30.348 30.300 -0.243 0.000 0.945 163 R HN 0.175 nan 8.270 nan 0.000 0.479 164 A N 0.120 122.813 122.820 -0.211 0.000 1.930 164 A HA -0.031 4.339 4.320 0.084 0.000 0.215 164 A C 0.299 177.550 177.584 -0.555 0.000 1.176 164 A CA 0.466 52.221 52.037 -0.470 0.000 0.632 164 A CB 0.030 18.573 19.000 -0.762 0.000 0.819 164 A HN 0.250 nan 8.150 nan 0.000 0.445 165 W N 1.122 122.321 121.300 -0.168 0.000 2.351 165 W HA 0.373 5.085 4.660 0.085 0.000 0.320 165 W C 0.208 176.663 176.519 -0.106 0.000 0.947 165 W CA -0.479 56.781 57.345 -0.142 0.000 1.565 165 W CB 0.453 29.817 29.460 -0.160 0.000 1.409 165 W HN 0.522 nan 8.180 nan 0.000 0.399 166 K N 0.321 120.746 120.400 0.041 0.000 2.469 166 K HA 0.398 4.769 4.320 0.084 0.000 0.204 166 K C 0.712 177.316 176.600 0.005 0.000 1.047 166 K CA -0.150 56.144 56.287 0.012 0.000 1.072 166 K CB 0.794 33.274 32.500 -0.033 0.000 0.863 166 K HN 0.219 nan 8.250 nan 0.000 0.530 167 G N 0.869 109.681 108.800 0.020 0.000 3.039 167 G HA2 0.089 4.099 3.960 0.084 0.000 0.159 167 G HA3 0.089 4.099 3.960 0.084 0.000 0.159 167 G C -0.005 174.911 174.900 0.026 0.000 1.284 167 G CA -0.504 44.602 45.100 0.010 0.000 0.996 167 G HN -0.005 nan 8.290 nan 0.000 0.592 168 N N -0.258 118.454 118.700 0.020 0.000 2.300 168 N HA -0.010 4.780 4.740 0.084 0.000 0.179 168 N C 0.925 176.455 175.510 0.034 0.000 1.016 168 N CA 0.397 53.459 53.050 0.020 0.000 0.876 168 N CB -0.015 38.478 38.487 0.010 0.000 0.979 168 N HN 0.341 nan 8.380 nan 0.000 0.432 169 K N 1.872 122.308 120.400 0.060 0.000 2.412 169 K HA -0.011 4.360 4.320 0.084 0.000 0.281 169 K C 0.152 176.807 176.600 0.092 0.000 1.027 169 K CA -0.072 56.266 56.287 0.086 0.000 0.989 169 K CB 0.501 33.080 32.500 0.132 0.000 0.935 169 K HN 0.114 nan 8.250 nan 0.000 0.475 170 Q N 2.331 122.137 119.800 0.010 0.000 2.330 170 Q HA -0.041 4.349 4.340 0.084 0.000 0.279 170 Q C -0.489 175.335 176.000 -0.292 0.000 1.024 170 Q CA 0.165 55.915 55.803 -0.088 0.000 0.900 170 Q CB 0.831 29.520 28.738 -0.082 0.000 1.221 170 Q HN 0.619 nan 8.270 nan 0.000 0.396 171 S N 2.648 118.037 115.700 -0.518 0.000 2.552 171 S HA -0.052 4.469 4.470 0.084 0.000 0.289 171 S C 0.611 174.593 174.600 -1.029 0.000 1.304 171 S CA 0.091 57.496 58.200 -1.326 0.000 1.063 171 S CB 0.555 63.221 63.200 -0.891 0.000 0.848 171 S HN 0.765 nan 8.310 nan 0.000 0.499 172 E N 2.898 122.239 120.200 -1.432 0.000 2.338 172 E HA -0.090 4.310 4.350 0.084 0.000 0.197 172 E C 0.050 176.519 176.600 -0.219 0.000 1.007 172 E CA 0.823 56.872 56.400 -0.585 0.000 0.849 172 E CB 0.074 29.571 29.700 -0.338 0.000 0.774 172 E HN 0.773 nan 8.360 nan 0.000 0.506 173 W N 0.443 121.403 121.300 -0.565 0.000 3.102 173 W HA 0.250 4.959 4.660 0.082 0.000 0.401 173 W C 1.489 177.844 176.519 -0.274 0.000 1.070 173 W CA -1.100 56.051 57.345 -0.323 0.000 1.921 173 W CB -0.112 29.193 29.460 -0.259 0.000 1.118 173 W HN -0.052 nan 8.180 nan 0.000 0.647 174 K N 1.767 122.106 120.400 -0.102 0.000 2.074 174 K HA -0.193 4.177 4.320 0.084 0.000 0.209 174 K C 1.242 177.815 176.600 -0.045 0.000 1.048 174 K CA 1.700 57.935 56.287 -0.087 0.000 0.926 174 K CB -0.192 32.243 32.500 -0.108 0.000 0.713 174 K HN -0.119 nan 8.250 nan 0.000 0.444 175 N N -0.135 118.543 118.700 -0.038 0.000 2.398 175 N HA 0.151 4.942 4.740 0.084 0.000 0.188 175 N C -0.353 175.020 175.510 -0.228 0.000 1.122 175 N CA 0.948 53.978 53.050 -0.033 0.000 0.866 175 N CB 0.966 39.481 38.487 0.046 0.000 0.970 175 N HN 0.357 nan 8.380 nan 0.000 0.462 176 G N 0.534 109.117 108.800 -0.361 0.000 2.453 176 G HA2 -0.112 3.898 3.960 0.084 0.000 0.665 176 G HA3 -0.112 3.898 3.960 0.084 0.000 0.665 176 G C -0.954 173.628 174.900 -0.529 0.000 1.411 176 G CA -1.054 43.522 45.100 -0.874 0.000 0.889 176 G HN 0.248 nan 8.290 nan 0.000 0.651 177 R N 1.143 121.379 120.500 -0.441 0.000 2.537 177 R HA 0.538 4.928 4.340 0.084 0.000 0.280 177 R C 0.631 176.740 176.300 -0.317 0.000 1.058 177 R CA 0.236 55.929 56.100 -0.678 0.000 1.057 177 R CB 0.325 30.004 30.300 -1.036 0.000 0.973 177 R HN 0.637 nan 8.270 nan 0.000 0.438 178 R N 2.658 122.979 120.500 -0.299 0.000 2.987 178 R HA 0.200 4.591 4.340 0.084 0.000 0.248 178 R C -0.527 175.716 176.300 -0.095 0.000 1.264 178 R CA -0.807 55.279 56.100 -0.023 0.000 1.026 178 R CB 0.740 31.153 30.300 0.188 0.000 1.286 178 R HN 0.590 nan 8.270 nan 0.000 0.483 179 Y N 0.427 120.853 120.300 0.210 0.000 2.625 179 Y HA 0.213 4.814 4.550 0.084 0.000 0.285 179 Y C 0.502 176.564 175.900 0.270 0.000 1.168 179 Y CA -0.049 58.215 58.100 0.274 0.000 1.250 179 Y CB 0.290 38.854 38.460 0.172 0.000 1.130 179 Y HN 0.113 nan 8.280 nan 0.000 0.526 180 K N 1.807 122.426 120.400 0.365 0.000 2.447 180 K HA 0.138 4.508 4.320 0.084 0.000 0.281 180 K C -0.810 176.014 176.600 0.372 0.000 1.031 180 K CA 0.002 56.477 56.287 0.312 0.000 1.019 180 K CB 0.227 32.888 32.500 0.268 0.000 0.918 180 K HN 0.303 nan 8.250 nan 0.000 0.476 181 L N 5.567 126.974 121.223 0.306 0.000 2.259 181 L HA 0.171 4.561 4.340 0.084 0.000 0.288 181 L C 1.312 178.364 176.870 0.303 0.000 1.051 181 L CA -0.458 54.595 54.840 0.356 0.000 0.824 181 L CB 1.187 43.392 42.059 0.243 0.000 1.206 181 L HN 0.855 nan 8.230 nan 0.000 0.429 182 T N -2.639 112.106 114.554 0.319 0.000 2.990 182 T HA 0.119 4.519 4.350 0.084 0.000 0.250 182 T C 1.396 176.177 174.700 0.135 0.000 1.041 182 T CA 0.429 62.648 62.100 0.198 0.000 1.010 182 T CB 0.499 69.469 68.868 0.169 0.000 1.003 182 T HN 0.766 nan 8.240 nan 0.000 0.499 183 G N 2.306 111.191 108.800 0.140 0.000 2.203 183 G HA2 -0.294 3.717 3.960 0.084 0.000 0.263 183 G HA3 -0.294 3.717 3.960 0.084 0.000 0.263 183 G C 0.257 175.037 174.900 -0.200 0.000 1.012 183 G CA 0.530 45.577 45.100 -0.088 0.000 0.749 183 G HN 1.318 nan 8.290 nan 0.000 0.512 184 S N -0.141 115.464 115.700 -0.159 0.000 2.585 184 S HA 0.568 5.088 4.470 0.084 0.000 0.273 184 S C -0.332 174.106 174.600 -0.270 0.000 1.339 184 S CA -0.520 57.593 58.200 -0.145 0.000 1.028 184 S CB 2.085 65.258 63.200 -0.045 0.000 0.906 184 S HN 0.075 nan 8.310 nan 0.000 0.528 185 P HA -0.088 nan 4.420 nan 0.000 0.218 185 P C 0.830 177.894 177.300 -0.392 0.000 1.148 185 P CA 1.228 64.162 63.100 -0.277 0.000 0.822 185 P CB 0.015 31.590 31.700 -0.209 0.000 0.784 186 E N -0.285 119.617 120.200 -0.496 0.000 2.072 186 E HA -0.118 4.283 4.350 0.084 0.000 0.191 186 E C 1.999 177.995 176.600 -1.006 0.000 0.985 186 E CA 0.601 56.453 56.400 -0.913 0.000 0.801 186 E CB -1.162 27.679 29.700 -1.432 0.000 0.750 186 E HN 0.099 nan 8.360 nan 0.000 0.452 187 L N 1.305 122.151 121.223 -0.627 0.000 2.046 187 L HA -0.158 4.233 4.340 0.084 0.000 0.208 187 L C 1.607 178.266 176.870 -0.352 0.000 1.077 187 L CA 1.861 56.482 54.840 -0.365 0.000 0.747 187 L CB -0.185 41.858 42.059 -0.026 0.000 0.896 187 L HN -0.054 nan 8.230 nan 0.000 0.432 188 K N -0.624 119.482 120.400 -0.489 0.000 2.057 188 K HA -0.232 4.139 4.320 0.084 0.000 0.207 188 K C 1.867 178.315 176.600 -0.253 0.000 1.049 188 K CA 1.764 57.805 56.287 -0.410 0.000 0.931 188 K CB -0.345 31.891 32.500 -0.441 0.000 0.714 188 K HN 0.436 nan 8.250 nan 0.000 0.440 189 D N 0.505 120.716 120.400 -0.315 0.000 2.097 189 D HA -0.137 4.554 4.640 0.084 0.000 0.195 189 D C 1.844 178.013 176.300 -0.218 0.000 0.989 189 D CA 1.449 55.294 54.000 -0.259 0.000 0.827 189 D CB 0.012 40.624 40.800 -0.314 0.000 0.966 189 D HN 0.187 nan 8.370 nan 0.000 0.456 190 A N 0.513 123.144 122.820 -0.316 0.000 1.892 190 A HA -0.169 4.201 4.320 0.084 0.000 0.218 190 A C 2.242 179.828 177.584 0.004 0.000 1.188 190 A CA 1.353 53.289 52.037 -0.168 0.000 0.631 190 A CB -0.750 18.074 19.000 -0.294 0.000 0.822 190 A HN 0.365 nan 8.150 nan 0.000 0.447 191 I N 0.129 120.684 120.570 -0.025 0.000 2.315 191 I HA -0.183 4.038 4.170 0.084 0.000 0.248 191 I C 2.110 178.196 176.117 -0.052 0.000 1.117 191 I CA 2.002 63.283 61.300 -0.030 0.000 1.404 191 I CB -1.478 36.422 38.000 -0.166 0.000 1.071 191 I HN 0.456 nan 8.210 nan 0.000 0.419 192 D N 0.223 120.585 120.400 -0.064 0.000 2.097 192 D HA -0.226 4.465 4.640 0.084 0.000 0.195 192 D C 2.497 178.819 176.300 0.037 0.000 0.989 192 D CA 1.480 55.470 54.000 -0.017 0.000 0.827 192 D CB -0.005 40.776 40.800 -0.032 0.000 0.966 192 D HN 0.346 nan 8.370 nan 0.000 0.456 193 c N -0.322 118.291 118.600 0.023 0.000 2.429 193 c HA -0.046 4.575 4.570 0.084 0.000 0.277 193 c C 2.680 176.766 174.090 -0.006 0.000 1.262 193 c CA 0.481 56.837 56.329 0.046 0.000 1.733 193 c CB -1.401 41.171 42.510 0.104 0.000 2.010 193 c HN 0.430 nan 8.230 nan 0.000 0.483 194 I N -0.290 120.304 120.570 0.040 0.000 2.202 194 I HA -0.085 4.136 4.170 0.084 0.000 0.242 194 I C 2.324 178.392 176.117 -0.081 0.000 1.091 194 I CA 1.468 62.725 61.300 -0.072 0.000 1.368 194 I CB -0.589 37.367 38.000 -0.073 0.000 1.058 194 I HN 0.192 nan 8.210 nan 0.000 0.410 195 F N 1.379 121.259 119.950 -0.116 0.000 2.161 195 F HA -0.177 4.400 4.527 0.082 0.000 0.300 195 F C 2.661 178.365 175.800 -0.160 0.000 1.089 195 F CA 1.408 59.372 58.000 -0.060 0.000 1.282 195 F CB -0.691 38.417 39.000 0.179 0.000 1.010 195 F HN -0.055 nan 8.300 nan 0.000 0.485 196 R N -0.627 119.867 120.500 -0.011 0.000 2.075 196 R HA -0.059 4.332 4.340 0.084 0.000 0.232 196 R C 2.575 178.612 176.300 -0.438 0.000 1.126 196 R CA 1.120 57.130 56.100 -0.151 0.000 0.963 196 R CB -1.142 29.098 30.300 -0.101 0.000 0.858 196 R HN 0.359 nan 8.270 nan 0.000 0.435 197 G N 1.052 109.369 108.800 -0.805 0.000 2.432 197 G HA2 -0.190 3.821 3.960 0.084 0.000 0.219 197 G HA3 -0.190 3.821 3.960 0.084 0.000 0.219 197 G C 1.317 175.620 174.900 -0.995 0.000 1.135 197 G CA 0.404 44.447 45.100 -1.762 0.000 0.767 197 G HN 0.151 nan 8.290 nan 0.000 0.550 198 L N -1.196 119.592 121.223 -0.726 0.000 2.591 198 L HA 0.256 4.647 4.340 0.084 0.000 0.228 198 L C 1.341 178.048 176.870 -0.272 0.000 1.133 198 L CA -0.181 54.271 54.840 -0.647 0.000 0.880 198 L CB 0.092 41.436 42.059 -1.192 0.000 1.033 198 L HN 0.065 nan 8.230 nan 0.000 0.450 199 R N -2.327 118.020 120.500 -0.255 0.000 3.875 199 R HA -0.246 4.145 4.340 0.084 0.000 0.321 199 R C 0.780 177.157 176.300 0.127 0.000 1.196 199 R CA 0.495 56.546 56.100 -0.083 0.000 0.868 199 R CB -2.744 27.508 30.300 -0.080 0.000 1.333 199 R HN 0.232 nan 8.270 nan 0.000 0.522 200 Y N -0.932 119.313 120.300 -0.091 0.000 2.274 200 Y HA 0.077 4.675 4.550 0.081 0.000 0.290 200 Y C 1.178 177.063 175.900 -0.024 0.000 1.145 200 Y CA 1.127 59.161 58.100 -0.112 0.000 1.203 200 Y CB 0.143 38.372 38.460 -0.386 0.000 0.984 200 Y HN 0.153 nan 8.280 nan 0.000 0.533 201 M N -0.428 119.287 119.600 0.191 0.000 2.531 201 M HA 0.296 4.827 4.480 0.084 0.000 0.286 201 M C -1.195 175.146 176.300 0.069 0.000 1.232 201 M CA -0.810 54.578 55.300 0.147 0.000 0.877 201 M CB 3.083 35.826 32.600 0.239 0.000 1.726 201 M HN -0.040 nan 8.290 nan 0.000 0.463 202 D N -0.797 119.633 120.400 0.050 0.000 2.958 202 D HA 0.287 4.977 4.640 0.084 0.000 0.306 202 D C -0.226 176.091 176.300 0.027 0.000 1.226 202 D CA -0.413 53.598 54.000 0.018 0.000 1.032 202 D CB 0.178 40.977 40.800 -0.002 0.000 1.400 202 D HN 0.415 nan 8.370 nan 0.000 0.587 203 D N -0.791 119.618 120.400 0.014 0.000 2.309 203 D HA -0.065 4.626 4.640 0.084 0.000 0.212 203 D C 1.556 177.870 176.300 0.024 0.000 0.968 203 D CA 1.921 55.931 54.000 0.017 0.000 0.882 203 D CB -0.313 40.491 40.800 0.007 0.000 0.918 203 D HN 0.584 nan 8.370 nan 0.000 0.503 204 T N -3.159 111.410 114.554 0.026 0.000 3.086 204 T HA 0.447 4.848 4.350 0.084 0.000 0.250 204 T C 1.066 175.787 174.700 0.035 0.000 1.074 204 T CA 0.457 62.573 62.100 0.027 0.000 0.988 204 T CB 0.627 69.508 68.868 0.022 0.000 0.988 204 T HN 0.236 nan 8.240 nan 0.000 0.530 205 G N 1.307 110.135 108.800 0.047 0.000 2.418 205 G HA2 0.018 4.028 3.960 0.084 0.000 0.206 205 G HA3 0.018 4.028 3.960 0.084 0.000 0.206 205 G C -0.894 174.041 174.900 0.058 0.000 1.202 205 G CA -0.491 44.649 45.100 0.067 0.000 1.061 205 G HN 0.707 nan 8.290 nan 0.000 0.563 206 L N 1.043 122.284 121.223 0.031 0.000 2.416 206 L HA 0.641 5.032 4.340 0.084 0.000 0.272 206 L C 0.159 176.998 176.870 -0.052 0.000 1.161 206 L CA -0.232 54.576 54.840 -0.054 0.000 0.845 206 L CB 0.595 42.523 42.059 -0.220 0.000 1.119 206 L HN 0.449 nan 8.230 nan 0.000 0.464 207 K N 5.232 125.601 120.400 -0.052 0.000 2.423 207 K HA 0.210 4.580 4.320 0.084 0.000 0.234 207 K C 0.862 177.405 176.600 -0.095 0.000 1.051 207 K CA -0.302 55.962 56.287 -0.040 0.000 1.021 207 K CB 1.187 33.698 32.500 0.018 0.000 1.474 207 K HN 0.566 nan 8.250 nan 0.000 0.474 208 V N 0.965 120.811 119.914 -0.114 0.000 2.332 208 V HA -0.271 3.900 4.120 0.084 0.000 0.248 208 V C 1.316 177.347 176.094 -0.104 0.000 1.055 208 V CA 1.828 64.043 62.300 -0.142 0.000 1.038 208 V CB -0.192 31.559 31.823 -0.120 0.000 0.651 208 V HN 0.539 nan 8.190 nan 0.000 0.450 209 D N -0.459 119.908 120.400 -0.056 0.000 2.218 209 D HA -0.161 4.530 4.640 0.084 0.000 0.204 209 D C 2.178 178.480 176.300 0.002 0.000 0.976 209 D CA 1.183 55.168 54.000 -0.024 0.000 0.853 209 D CB -0.092 40.705 40.800 -0.004 0.000 0.939 209 D HN 0.509 nan 8.370 nan 0.000 0.481 210 E N 0.262 120.468 120.200 0.009 0.000 2.107 210 E HA -0.025 4.376 4.350 0.084 0.000 0.191 210 E C 2.075 178.703 176.600 0.046 0.000 0.982 210 E CA 0.489 56.938 56.400 0.082 0.000 0.809 210 E CB -0.123 29.677 29.700 0.166 0.000 0.756 210 E HN 0.259 nan 8.360 nan 0.000 0.459 211 I N -0.402 120.061 120.570 -0.179 0.000 2.252 211 I HA -0.232 3.989 4.170 0.084 0.000 0.245 211 I C 2.126 178.307 176.117 0.106 0.000 1.102 211 I CA 0.628 61.764 61.300 -0.274 0.000 1.385 211 I CB -0.243 37.457 38.000 -0.500 0.000 1.064 211 I HN 0.024 nan 8.210 nan 0.000 0.414 212 V N 0.978 120.911 119.914 0.032 0.000 2.332 212 V HA -0.323 3.847 4.120 0.084 0.000 0.248 212 V C 2.657 178.844 176.094 0.155 0.000 1.055 212 V CA 2.039 64.382 62.300 0.071 0.000 1.038 212 V CB -0.832 30.976 31.823 -0.024 0.000 0.651 212 V HN 0.430 nan 8.190 nan 0.000 0.450 213 R N -0.054 120.514 120.500 0.112 0.000 2.105 213 R HA -0.218 4.173 4.340 0.084 0.000 0.239 213 R C 1.980 178.356 176.300 0.126 0.000 1.135 213 R CA 2.115 58.276 56.100 0.102 0.000 0.967 213 R CB -0.324 30.024 30.300 0.080 0.000 0.861 213 R HN 0.504 nan 8.270 nan 0.000 0.442 214 D N -0.515 119.994 120.400 0.182 0.000 2.178 214 D HA -0.133 4.557 4.640 0.084 0.000 0.202 214 D C 1.531 177.867 176.300 0.061 0.000 0.974 214 D CA 1.062 55.147 54.000 0.142 0.000 0.841 214 D CB -0.161 40.798 40.800 0.264 0.000 0.953 214 D HN 0.207 nan 8.370 nan 0.000 0.478 215 F N 1.040 121.027 119.950 0.062 0.000 2.206 215 F HA -0.060 4.517 4.527 0.082 0.000 0.298 215 F C 2.158 177.951 175.800 -0.013 0.000 1.090 215 F CA 0.623 58.636 58.000 0.022 0.000 1.323 215 F CB -0.377 38.632 39.000 0.015 0.000 1.028 215 F HN -0.089 nan 8.300 nan 0.000 0.492 216 N N 0.473 119.280 118.700 0.178 0.000 2.166 216 N HA -0.140 4.650 4.740 0.084 0.000 0.186 216 N C 1.933 177.481 175.510 0.063 0.000 1.019 216 N CA 1.092 54.198 53.050 0.093 0.000 0.856 216 N CB -0.656 37.875 38.487 0.073 0.000 0.993 216 N HN 0.274 nan 8.380 nan 0.000 0.426 217 L N 0.894 122.157 121.223 0.068 0.000 2.362 217 L HA 0.013 4.403 4.340 0.084 0.000 0.219 217 L C 1.499 178.360 176.870 -0.015 0.000 1.134 217 L CA 0.553 55.455 54.840 0.103 0.000 0.807 217 L CB -0.279 41.883 42.059 0.173 0.000 0.927 217 L HN 0.212 nan 8.230 nan 0.000 0.447 218 I N -3.745 116.698 120.570 -0.211 0.000 3.884 218 I HA 0.209 4.429 4.170 0.084 0.000 0.330 218 I C -0.048 175.975 176.117 -0.155 0.000 1.451 218 I CA -0.239 60.720 61.300 -0.569 0.000 1.165 218 I CB -0.146 37.330 38.000 -0.874 0.000 1.097 218 I HN 0.112 nan 8.210 nan 0.000 0.404 219 N N 2.136 120.821 118.700 -0.024 0.000 2.754 219 N HA -0.146 4.645 4.740 0.084 0.000 0.248 219 N C -0.342 175.180 175.510 0.021 0.000 1.093 219 N CA 0.629 53.697 53.050 0.030 0.000 0.699 219 N CB -0.949 37.579 38.487 0.067 0.000 1.016 219 N HN 0.552 nan 8.380 nan 0.000 0.552 220 K N -0.085 120.331 120.400 0.026 0.000 3.167 220 K HA 0.228 4.599 4.320 0.084 0.000 0.208 220 K C 1.219 177.844 176.600 0.041 0.000 1.159 220 K CA 0.072 56.373 56.287 0.023 0.000 1.018 220 K CB 0.303 32.828 32.500 0.043 0.000 0.927 220 K HN 0.318 nan 8.250 nan 0.000 0.476 221 S N 0.626 116.342 115.700 0.026 0.000 2.419 221 S HA -0.190 4.330 4.470 0.084 0.000 0.235 221 S C 1.578 176.167 174.600 -0.017 0.000 1.019 221 S CA 1.143 59.351 58.200 0.014 0.000 0.982 221 S CB -0.098 63.109 63.200 0.011 0.000 0.789 221 S HN 0.477 nan 8.310 nan 0.000 0.490 222 E N 2.021 122.205 120.200 -0.028 0.000 2.338 222 E HA -0.067 4.334 4.350 0.084 0.000 0.197 222 E C 1.713 178.271 176.600 -0.070 0.000 1.007 222 E CA 0.644 57.018 56.400 -0.043 0.000 0.849 222 E CB -0.559 29.117 29.700 -0.039 0.000 0.774 222 E HN 0.614 nan 8.360 nan 0.000 0.506 223 L N 0.831 122.001 121.223 -0.089 0.000 2.591 223 L HA 0.082 4.473 4.340 0.084 0.000 0.228 223 L C 2.502 179.250 176.870 -0.203 0.000 1.133 223 L CA 0.363 55.115 54.840 -0.148 0.000 0.880 223 L CB -0.324 41.634 42.059 -0.168 0.000 1.033 223 L HN 0.153 nan 8.230 nan 0.000 0.450 224 E N 1.692 121.803 120.200 -0.149 0.000 2.065 224 E HA -0.245 4.156 4.350 0.084 0.000 0.201 224 E C -0.673 175.831 176.600 -0.159 0.000 1.016 224 E CA 1.830 58.135 56.400 -0.158 0.000 0.818 224 E CB -0.525 29.122 29.700 -0.088 0.000 0.749 224 E HN 0.289 nan 8.360 nan 0.000 0.453 225 P HA -0.137 nan 4.420 nan 0.000 0.218 225 P C 0.870 178.098 177.300 -0.120 0.000 1.149 225 P CA 1.500 64.539 63.100 -0.101 0.000 0.817 225 P CB 0.007 31.663 31.700 -0.073 0.000 0.785 226 E N -0.302 119.812 120.200 -0.144 0.000 2.107 226 E HA -0.096 4.305 4.350 0.084 0.000 0.191 226 E C 1.835 178.310 176.600 -0.207 0.000 0.982 226 E CA 0.798 57.109 56.400 -0.147 0.000 0.809 226 E CB -1.099 28.523 29.700 -0.130 0.000 0.756 226 E HN -0.102 nan 8.360 nan 0.000 0.459 227 V N 0.989 120.708 119.914 -0.326 0.000 2.295 227 V HA -0.272 3.899 4.120 0.084 0.000 0.246 227 V C 2.406 178.349 176.094 -0.252 0.000 1.049 227 V CA 2.278 64.325 62.300 -0.421 0.000 1.024 227 V CB -0.508 30.911 31.823 -0.674 0.000 0.648 227 V HN 0.250 nan 8.190 nan 0.000 0.447 228 R N -0.037 120.345 120.500 -0.197 0.000 2.081 228 R HA -0.138 4.252 4.340 0.084 0.000 0.235 228 R C 2.588 178.827 176.300 -0.102 0.000 1.131 228 R CA 1.772 57.791 56.100 -0.135 0.000 0.960 228 R CB -0.534 29.702 30.300 -0.107 0.000 0.856 228 R HN 0.462 nan 8.270 nan 0.000 0.436 229 S N 0.316 115.958 115.700 -0.097 0.000 2.368 229 S HA -0.090 4.430 4.470 0.084 0.000 0.225 229 S C 2.110 176.674 174.600 -0.061 0.000 1.030 229 S CA 1.133 59.292 58.200 -0.069 0.000 0.999 229 S CB -0.107 63.054 63.200 -0.064 0.000 0.844 229 S HN 0.074 nan 8.310 nan 0.000 0.459 230 V N 2.110 121.975 119.914 -0.083 0.000 2.343 230 V HA -0.139 4.032 4.120 0.084 0.000 0.247 230 V C 2.139 178.215 176.094 -0.030 0.000 1.051 230 V CA 1.480 63.739 62.300 -0.068 0.000 1.036 230 V CB -0.683 31.081 31.823 -0.099 0.000 0.654 230 V HN 0.413 nan 8.190 nan 0.000 0.451 231 L N -0.003 121.194 121.223 -0.043 0.000 2.056 231 L HA -0.110 4.281 4.340 0.084 0.000 0.207 231 L C 2.705 179.619 176.870 0.074 0.000 1.078 231 L CA 1.478 56.331 54.840 0.023 0.000 0.749 231 L CB -0.778 41.218 42.059 -0.105 0.000 0.901 231 L HN 0.346 nan 8.230 nan 0.000 0.433 232 A N -0.812 122.014 122.820 0.010 0.000 1.930 232 A HA -0.150 4.221 4.320 0.084 0.000 0.217 232 A C 2.381 179.984 177.584 0.032 0.000 1.175 232 A CA 1.933 53.982 52.037 0.020 0.000 0.627 232 A CB -0.422 18.571 19.000 -0.011 0.000 0.815 232 A HN 0.370 nan 8.150 nan 0.000 0.443 233 S N -1.664 114.046 115.700 0.016 0.000 2.558 233 S HA 0.024 4.545 4.470 0.084 0.000 0.217 233 S C 0.665 175.268 174.600 0.006 0.000 0.975 233 S CA -0.112 58.090 58.200 0.004 0.000 0.912 233 S CB -0.693 62.499 63.200 -0.012 0.000 0.776 233 S HN 0.572 nan 8.310 nan 0.000 0.526 234 c N 4.063 122.682 118.600 0.033 0.000 2.627 234 c HA 0.272 4.893 4.570 0.084 0.000 0.404 234 c C 0.668 174.733 174.090 -0.042 0.000 1.340 234 c CA -0.750 55.577 56.329 -0.003 0.000 1.758 234 c CB -1.130 41.413 42.510 0.055 0.000 2.501 234 c HN 0.406 nan 8.230 nan 0.000 0.588 235 K N 4.435 124.794 120.400 -0.069 0.000 2.298 235 K HA 0.522 4.893 4.320 0.084 0.000 0.280 235 K C 0.362 176.879 176.600 -0.138 0.000 1.032 235 K CA 0.820 57.062 56.287 -0.074 0.000 0.958 235 K CB 0.332 32.801 32.500 -0.051 0.000 0.978 235 K HN 1.230 nan 8.250 nan 0.000 0.472 236 G N 1.504 110.224 108.800 -0.133 0.000 2.675 236 G HA2 -0.175 3.836 3.960 0.084 0.000 0.686 236 G HA3 -0.175 3.836 3.960 0.084 0.000 0.686 236 G C -0.096 174.613 174.900 -0.318 0.000 1.215 236 G CA -0.203 44.785 45.100 -0.185 0.000 0.777 236 G HN 0.761 nan 8.290 nan 0.000 0.638 237 S N -0.645 114.920 115.700 -0.225 0.000 2.819 237 S HA 0.419 4.939 4.470 0.084 0.000 0.249 237 S C 0.263 174.837 174.600 -0.043 0.000 1.030 237 S CA 0.376 58.498 58.200 -0.131 0.000 1.052 237 S CB 0.489 63.725 63.200 0.061 0.000 1.017 237 S HN 0.748 nan 8.310 nan 0.000 0.576 238 E N 1.020 121.131 120.200 -0.148 0.000 2.319 238 E HA 0.605 5.005 4.350 0.084 0.000 0.268 238 E C 1.215 177.796 176.600 -0.032 0.000 1.050 238 E CA -0.070 56.308 56.400 -0.036 0.000 0.878 238 E CB 1.062 30.746 29.700 -0.027 0.000 1.066 238 E HN 0.288 nan 8.360 nan 0.000 0.406 239 A N 2.550 125.391 122.820 0.035 0.000 1.903 239 A HA -0.289 4.082 4.320 0.084 0.000 0.219 239 A C 1.970 179.338 177.584 -0.360 0.000 1.191 239 A CA 1.839 53.766 52.037 -0.183 0.000 0.638 239 A CB -0.826 17.988 19.000 -0.311 0.000 0.823 239 A HN 0.819 nan 8.150 nan 0.000 0.451 240 Y N 1.299 121.435 120.300 -0.273 0.000 2.207 240 Y HA -0.237 4.363 4.550 0.083 0.000 0.287 240 Y C 1.956 177.822 175.900 -0.058 0.000 1.156 240 Y CA 1.939 59.960 58.100 -0.132 0.000 1.182 240 Y CB -0.206 38.208 38.460 -0.077 0.000 0.979 240 Y HN 0.418 nan 8.280 nan 0.000 0.521 241 D N -0.859 119.432 120.400 -0.182 0.000 2.097 241 D HA -0.247 4.444 4.640 0.084 0.000 0.195 241 D C 2.073 178.179 176.300 -0.322 0.000 0.989 241 D CA 1.971 55.785 54.000 -0.310 0.000 0.827 241 D CB -0.816 39.755 40.800 -0.383 0.000 0.966 241 D HN 0.483 nan 8.370 nan 0.000 0.456 242 Y N -0.312 119.946 120.300 -0.070 0.000 2.200 242 Y HA -0.241 4.361 4.550 0.085 0.000 0.290 242 Y C 2.438 178.319 175.900 -0.032 0.000 1.137 242 Y CA 0.810 58.909 58.100 -0.002 0.000 1.163 242 Y CB -0.462 38.112 38.460 0.190 0.000 0.988 242 Y HN -0.009 nan 8.280 nan 0.000 0.518 243 Y N 0.390 120.650 120.300 -0.067 0.000 2.128 243 Y HA -0.279 4.321 4.550 0.084 0.000 0.284 243 Y C 2.331 178.104 175.900 -0.211 0.000 1.154 243 Y CA 1.446 59.481 58.100 -0.108 0.000 1.149 243 Y CB -0.788 37.575 38.460 -0.162 0.000 0.976 243 Y HN -0.100 nan 8.280 nan 0.000 0.505 244 V N -0.897 118.780 119.914 -0.394 0.000 2.332 244 V HA -0.388 3.783 4.120 0.084 0.000 0.248 244 V C 2.651 178.582 176.094 -0.271 0.000 1.055 244 V CA 1.935 63.987 62.300 -0.412 0.000 1.038 244 V CB -1.126 30.437 31.823 -0.433 0.000 0.651 244 V HN 0.653 nan 8.190 nan 0.000 0.450 245 c N -0.426 118.051 118.600 -0.206 0.000 2.413 245 c HA -0.133 4.487 4.570 0.084 0.000 0.276 245 c C 2.621 176.608 174.090 -0.172 0.000 1.248 245 c CA 0.961 57.205 56.329 -0.142 0.000 1.742 245 c CB -1.124 41.342 42.510 -0.073 0.000 2.017 245 c HN 0.525 nan 8.230 nan 0.000 0.481 246 L N 0.063 121.121 121.223 -0.274 0.000 2.027 246 L HA -0.102 4.289 4.340 0.084 0.000 0.206 246 L C 2.588 179.298 176.870 -0.267 0.000 1.074 246 L CA 1.153 55.762 54.840 -0.384 0.000 0.745 246 L CB -0.669 40.821 42.059 -0.947 0.000 0.898 246 L HN 0.167 nan 8.230 nan 0.000 0.433 247 V N -0.107 119.628 119.914 -0.298 0.000 2.427 247 V HA -0.220 3.951 4.120 0.084 0.000 0.248 247 V C 1.679 177.718 176.094 -0.091 0.000 1.051 247 V CA 1.580 63.795 62.300 -0.141 0.000 1.048 247 V CB -0.556 31.130 31.823 -0.229 0.000 0.666 247 V HN 0.476 nan 8.190 nan 0.000 0.456 248 N N 0.221 118.855 118.700 -0.110 0.000 2.383 248 N HA 0.038 4.829 4.740 0.084 0.000 0.192 248 N C 0.772 176.253 175.510 -0.047 0.000 1.141 248 N CA 0.456 53.467 53.050 -0.064 0.000 0.851 248 N CB 0.099 38.548 38.487 -0.064 0.000 0.976 248 N HN 0.652 nan 8.380 nan 0.000 0.465 249 S N -0.788 114.882 115.700 -0.049 0.000 2.707 249 S HA 0.365 4.886 4.470 0.084 0.000 0.276 249 S C 1.215 175.814 174.600 -0.001 0.000 1.179 249 S CA -0.622 57.561 58.200 -0.030 0.000 0.992 249 S CB 1.941 65.116 63.200 -0.042 0.000 1.030 249 S HN -0.090 nan 8.310 nan 0.000 0.554 250 R N -0.369 120.137 120.500 0.009 0.000 2.241 250 R HA 0.194 4.584 4.340 0.084 0.000 0.224 250 R C 1.504 177.856 176.300 0.086 0.000 1.101 250 R CA 0.960 57.080 56.100 0.033 0.000 0.995 250 R CB -0.899 29.417 30.300 0.028 0.000 0.870 250 R HN 0.738 nan 8.270 nan 0.000 0.463 251 L N 0.228 121.513 121.223 0.103 0.000 2.599 251 L HA -0.009 4.382 4.340 0.084 0.000 0.230 251 L C 2.140 179.150 176.870 0.232 0.000 1.141 251 L CA 0.351 55.331 54.840 0.233 0.000 0.877 251 L CB -0.369 41.816 42.059 0.210 0.000 1.009 251 L HN 0.179 nan 8.230 nan 0.000 0.447 252 K N 0.844 121.302 120.400 0.098 0.000 2.044 252 K HA -0.372 3.999 4.320 0.084 0.000 0.224 252 K C 2.123 178.710 176.600 -0.022 0.000 1.056 252 K CA 2.563 58.873 56.287 0.038 0.000 0.962 252 K CB -0.082 32.403 32.500 -0.026 0.000 0.730 252 K HN 0.172 nan 8.250 nan 0.000 0.453 253 Q N -0.106 119.617 119.800 -0.128 0.000 2.119 253 Q HA -0.144 4.247 4.340 0.084 0.000 0.201 253 Q C 2.002 177.871 176.000 -0.219 0.000 0.972 253 Q CA 1.767 57.430 55.803 -0.233 0.000 0.847 253 Q CB -0.186 28.367 28.738 -0.309 0.000 0.903 253 Q HN 0.538 nan 8.270 nan 0.000 0.433 254 H N -1.053 118.053 119.070 0.060 0.000 2.357 254 H HA -0.114 4.493 4.556 0.084 0.000 0.301 254 H C 1.770 177.053 175.328 -0.075 0.000 1.082 254 H CA 1.402 57.485 56.048 0.058 0.000 1.342 254 H CB -0.570 29.343 29.762 0.251 0.000 1.389 254 H HN 0.332 nan 8.280 nan 0.000 0.511 255 F N 2.508 122.499 119.950 0.069 0.000 2.134 255 F HA -0.151 4.426 4.527 0.083 0.000 0.299 255 F C 2.190 177.945 175.800 -0.076 0.000 1.097 255 F CA 1.323 59.294 58.000 -0.049 0.000 1.264 255 F CB -0.127 38.960 39.000 0.144 0.000 1.001 255 F HN -0.089 nan 8.300 nan 0.000 0.479 256 K N 0.045 120.206 120.400 -0.398 0.000 2.063 256 K HA -0.202 4.168 4.320 0.084 0.000 0.208 256 K C 1.799 178.268 176.600 -0.217 0.000 1.048 256 K CA 1.613 57.581 56.287 -0.531 0.000 0.928 256 K CB -0.391 31.720 32.500 -0.648 0.000 0.713 256 K HN 0.277 nan 8.250 nan 0.000 0.442 257 N N 0.862 119.457 118.700 -0.174 0.000 2.142 257 N HA -0.123 4.668 4.740 0.084 0.000 0.186 257 N C 1.723 177.156 175.510 -0.129 0.000 1.023 257 N CA 1.375 54.371 53.050 -0.089 0.000 0.852 257 N CB -0.364 38.093 38.487 -0.050 0.000 0.998 257 N HN 0.196 nan 8.380 nan 0.000 0.424 258 A N 0.293 122.953 122.820 -0.266 0.000 1.898 258 A HA -0.087 4.284 4.320 0.084 0.000 0.216 258 A C 2.077 179.673 177.584 0.019 0.000 1.181 258 A CA 0.851 52.740 52.037 -0.246 0.000 0.620 258 A CB -0.824 17.802 19.000 -0.624 0.000 0.819 258 A HN 0.233 nan 8.150 nan 0.000 0.442 259 F N 1.125 120.913 119.950 -0.271 0.000 2.206 259 F HA -0.081 4.495 4.527 0.082 0.000 0.298 259 F C 1.691 177.489 175.800 -0.004 0.000 1.090 259 F CA 1.580 59.518 58.000 -0.102 0.000 1.323 259 F CB -0.168 38.597 39.000 -0.391 0.000 1.028 259 F HN 0.233 nan 8.300 nan 0.000 0.492 260 D N -0.427 120.013 120.400 0.066 0.000 2.117 260 D HA -0.204 4.487 4.640 0.084 0.000 0.197 260 D C 2.145 178.459 176.300 0.022 0.000 0.987 260 D CA 1.092 55.073 54.000 -0.032 0.000 0.829 260 D CB -0.709 40.119 40.800 0.048 0.000 0.961 260 D HN 0.263 nan 8.370 nan 0.000 0.460 261 F N 1.027 120.936 119.950 -0.069 0.000 2.134 261 F HA -0.137 4.442 4.527 0.087 0.000 0.299 261 F C 2.272 178.038 175.800 -0.058 0.000 1.097 261 F CA 1.454 59.420 58.000 -0.057 0.000 1.264 261 F CB -0.691 38.266 39.000 -0.072 0.000 1.001 261 F HN 0.119 nan 8.300 nan 0.000 0.479 262 H N -0.761 118.214 119.070 -0.159 0.000 2.423 262 H HA -0.140 4.465 4.556 0.082 0.000 0.297 262 H C 2.378 177.583 175.328 -0.205 0.000 1.075 262 H CA 1.139 57.053 56.048 -0.224 0.000 1.342 262 H CB 0.007 29.719 29.762 -0.083 0.000 1.395 262 H HN 0.440 nan 8.280 nan 0.000 0.530 263 E N 0.299 120.381 120.200 -0.197 0.000 2.049 263 E HA -0.222 4.179 4.350 0.084 0.000 0.198 263 E C 2.194 178.697 176.600 -0.163 0.000 1.007 263 E CA 1.256 57.434 56.400 -0.371 0.000 0.809 263 E CB -0.075 29.084 29.700 -0.902 0.000 0.749 263 E HN 0.382 nan 8.360 nan 0.000 0.450 264 L N 1.450 122.565 121.223 -0.180 0.000 2.012 264 L HA -0.194 4.196 4.340 0.084 0.000 0.210 264 L C 2.313 179.063 176.870 -0.200 0.000 1.073 264 L CA 1.883 56.609 54.840 -0.190 0.000 0.748 264 L CB -0.434 41.486 42.059 -0.232 0.000 0.891 264 L HN 0.042 nan 8.230 nan 0.000 0.431 265 R N -0.576 119.751 120.500 -0.288 0.000 2.120 265 R HA -0.104 4.286 4.340 0.084 0.000 0.234 265 R C 2.347 178.739 176.300 0.154 0.000 1.123 265 R CA 1.361 57.355 56.100 -0.176 0.000 0.975 265 R CB -0.529 29.541 30.300 -0.385 0.000 0.866 265 R HN 0.692 nan 8.270 nan 0.000 0.446 266 S N -0.021 115.821 115.700 0.237 0.000 2.489 266 S HA 0.040 4.560 4.470 0.084 0.000 0.228 266 S C 1.979 176.743 174.600 0.274 0.000 0.995 266 S CA 0.660 59.114 58.200 0.423 0.000 0.934 266 S CB 0.303 63.727 63.200 0.372 0.000 0.771 266 S HN 0.320 nan 8.310 nan 0.000 0.522 267 A N 0.969 123.856 122.820 0.111 0.000 1.975 267 A HA 0.202 4.573 4.320 0.084 0.000 0.215 267 A C 1.012 178.606 177.584 0.016 0.000 1.170 267 A CA 0.925 52.965 52.037 0.005 0.000 0.656 267 A CB -0.181 18.813 19.000 -0.010 0.000 0.821 267 A HN 0.511 nan 8.150 nan 0.000 0.449 268 D N -1.339 119.136 120.400 0.126 0.000 2.408 268 D HA 0.321 5.012 4.640 0.084 0.000 0.261 268 D C -0.200 176.289 176.300 0.316 0.000 1.190 268 D CA -0.668 53.435 54.000 0.171 0.000 0.910 268 D CB 0.131 41.053 40.800 0.202 0.000 1.097 268 D HN 0.139 nan 8.370 nan 0.000 0.522 269 Y N 1.731 122.076 120.300 0.075 0.000 2.497 269 Y HA 0.053 4.653 4.550 0.083 0.000 0.292 269 Y C 2.147 178.085 175.900 0.063 0.000 1.137 269 Y CA 0.783 58.930 58.100 0.079 0.000 1.285 269 Y CB -0.434 38.082 38.460 0.094 0.000 0.991 269 Y HN 0.546 nan 8.280 nan 0.000 0.556 270 A N -1.935 121.014 122.820 0.215 0.000 2.275 270 A HA -0.045 4.325 4.320 0.084 0.000 0.212 270 A C 1.787 179.437 177.584 0.109 0.000 1.201 270 A CA -0.220 51.883 52.037 0.110 0.000 0.843 270 A CB -0.946 18.092 19.000 0.064 0.000 0.873 270 A HN 0.450 nan 8.150 nan 0.000 0.492 271 Y N 0.661 120.993 120.300 0.053 0.000 2.114 271 Y HA -0.225 4.375 4.550 0.083 0.000 0.282 271 Y C 1.654 177.586 175.900 0.055 0.000 1.165 271 Y CA 2.249 60.379 58.100 0.049 0.000 1.148 271 Y CB -0.069 38.409 38.460 0.031 0.000 0.972 271 Y HN 0.280 nan 8.280 nan 0.000 0.504 272 L N -0.290 121.020 121.223 0.144 0.000 2.591 272 L HA -0.049 4.341 4.340 0.084 0.000 0.228 272 L C 1.774 178.669 176.870 0.042 0.000 1.133 272 L CA 0.000 54.898 54.840 0.096 0.000 0.880 272 L CB -0.202 41.936 42.059 0.133 0.000 1.033 272 L HN 0.304 nan 8.230 nan 0.000 0.450 273 L N -0.740 120.501 121.223 0.029 0.000 2.217 273 L HA -0.016 4.375 4.340 0.084 0.000 0.211 273 L C 1.484 178.380 176.870 0.042 0.000 1.107 273 L CA 0.558 55.432 54.840 0.056 0.000 0.783 273 L CB -0.387 41.686 42.059 0.024 0.000 0.919 273 L HN 0.282 nan 8.230 nan 0.000 0.442 277 V N -1.377 118.605 119.914 0.113 0.000 3.158 277 V HA 0.542 4.712 4.120 0.084 0.000 0.315 277 V C -0.502 175.739 176.094 0.245 0.000 1.148 277 V CA -1.056 61.380 62.300 0.228 0.000 1.042 277 V CB 1.239 33.142 31.823 0.133 0.000 1.101 277 V HN 0.737 nan 8.190 nan 0.000 0.448 278 Y N 1.150 121.455 120.300 0.008 0.000 2.620 278 Y HA 0.233 4.834 4.550 0.085 0.000 0.330 278 Y C 1.113 176.883 175.900 -0.216 0.000 1.186 278 Y CA 0.686 58.539 58.100 -0.412 0.000 1.467 278 Y CB 0.688 38.768 38.460 -0.632 0.000 1.262 278 Y HN 0.898 nan 8.280 nan 0.000 0.550 279 E N 3.192 122.868 120.200 -0.873 0.000 2.184 279 E HA 0.117 4.518 4.350 0.084 0.000 0.194 279 E C -0.593 175.474 176.600 -0.889 0.000 0.978 279 E CA 0.275 56.303 56.400 -0.621 0.000 0.998 279 E CB 0.248 29.746 29.700 -0.336 0.000 1.240 279 E HN 0.753 nan 8.360 nan 0.000 0.492 280 N N -1.245 116.891 118.700 -0.940 0.000 3.116 280 N HA 0.128 4.918 4.740 0.084 0.000 0.244 280 N C -2.777 172.502 175.510 -0.385 0.000 1.485 280 N CA -1.129 51.546 53.050 -0.624 0.000 0.884 280 N CB 1.011 39.338 38.487 -0.267 0.000 1.415 280 N HN -0.309 nan 8.380 nan 0.000 0.524 281 P HA -0.047 nan 4.420 nan 0.000 0.218 281 P C 0.430 177.698 177.300 -0.052 0.000 1.149 281 P CA 1.354 64.448 63.100 -0.011 0.000 0.817 281 P CB 0.240 31.951 31.700 0.019 0.000 0.785 282 E N -0.317 119.838 120.200 -0.075 0.000 2.106 282 E HA -0.178 4.222 4.350 0.084 0.000 0.192 282 E C 1.920 178.479 176.600 -0.068 0.000 0.984 282 E CA 1.120 57.481 56.400 -0.065 0.000 0.806 282 E CB -0.625 29.039 29.700 -0.060 0.000 0.750 282 E HN 0.090 nan 8.360 nan 0.000 0.458 283 K N 0.456 120.796 120.400 -0.098 0.000 2.057 283 K HA -0.081 4.290 4.320 0.084 0.000 0.207 283 K C 1.834 178.409 176.600 -0.041 0.000 1.049 283 K CA 0.887 57.127 56.287 -0.078 0.000 0.931 283 K CB -0.443 31.984 32.500 -0.122 0.000 0.714 283 K HN 0.008 nan 8.250 nan 0.000 0.440 284 V N 1.394 121.276 119.914 -0.055 0.000 2.287 284 V HA -0.299 3.872 4.120 0.084 0.000 0.248 284 V C 2.157 178.244 176.094 -0.011 0.000 1.053 284 V CA 2.153 64.462 62.300 0.014 0.000 1.027 284 V CB -0.432 31.444 31.823 0.088 0.000 0.646 284 V HN 0.367 nan 8.190 nan 0.000 0.447 285 K N -0.519 119.860 120.400 -0.035 0.000 2.057 285 K HA -0.186 4.185 4.320 0.084 0.000 0.207 285 K C 2.220 178.773 176.600 -0.078 0.000 1.049 285 K CA 1.422 57.668 56.287 -0.068 0.000 0.931 285 K CB -0.235 32.223 32.500 -0.070 0.000 0.714 285 K HN 0.410 nan 8.250 nan 0.000 0.440 286 E N 1.059 121.232 120.200 -0.046 0.000 2.077 286 E HA -0.178 4.222 4.350 0.084 0.000 0.193 286 E C 1.951 178.553 176.600 0.003 0.000 0.989 286 E CA 1.086 57.472 56.400 -0.024 0.000 0.800 286 E CB -0.056 29.639 29.700 -0.008 0.000 0.746 286 E HN 0.311 nan 8.360 nan 0.000 0.452 287 E N 0.163 120.377 120.200 0.023 0.000 2.110 287 E HA -0.095 4.306 4.350 0.084 0.000 0.193 287 E C 2.103 178.722 176.600 0.032 0.000 0.988 287 E CA 0.648 57.085 56.400 0.062 0.000 0.804 287 E CB -0.164 29.609 29.700 0.122 0.000 0.745 287 E HN 0.332 nan 8.360 nan 0.000 0.458 288 M N 0.339 119.927 119.600 -0.020 0.000 2.296 288 M HA -0.123 4.408 4.480 0.084 0.000 0.265 288 M C 1.975 178.254 176.300 -0.035 0.000 1.064 288 M CA 1.081 56.352 55.300 -0.048 0.000 1.109 288 M CB -0.198 32.340 32.600 -0.104 0.000 1.396 288 M HN -0.052 nan 8.290 nan 0.000 0.430 289 K N 0.462 120.827 120.400 -0.059 0.000 2.280 289 K HA -0.135 4.236 4.320 0.084 0.000 0.202 289 K C 1.629 178.369 176.600 0.234 0.000 1.047 289 K CA 1.013 57.324 56.287 0.039 0.000 0.942 289 K CB -0.032 32.479 32.500 0.018 0.000 0.739 289 K HN 0.343 nan 8.250 nan 0.000 0.457 290 K N 0.160 120.636 120.400 0.127 0.000 2.432 290 K HA 0.061 4.431 4.320 0.084 0.000 0.196 290 K C 0.534 177.191 176.600 0.095 0.000 1.038 290 K CA 0.448 56.801 56.287 0.110 0.000 0.986 290 K CB 0.173 32.722 32.500 0.082 0.000 0.782 290 K HN 0.032 nan 8.250 nan 0.000 0.485 291 L N -0.337 120.944 121.223 0.097 0.000 2.235 291 L HA 0.270 4.660 4.340 0.084 0.000 0.260 291 L C -0.107 176.814 176.870 0.085 0.000 1.025 291 L CA -1.274 53.605 54.840 0.065 0.000 0.836 291 L CB 0.818 42.899 42.059 0.037 0.000 1.395 291 L HN -0.152 nan 8.230 nan 0.000 0.443 292 N N 1.019 119.746 118.700 0.046 0.000 2.663 292 N HA 0.161 4.952 4.740 0.084 0.000 0.250 292 N C -0.739 174.805 175.510 0.057 0.000 1.129 292 N CA -0.076 53.006 53.050 0.055 0.000 0.995 292 N CB -0.029 38.470 38.487 0.019 0.000 1.324 292 N HN 0.715 nan 8.380 nan 0.000 0.512 293 T N -1.974 112.629 114.554 0.081 0.000 2.773 293 T HA 0.382 4.783 4.350 0.084 0.000 0.278 293 T C 0.861 175.589 174.700 0.047 0.000 1.011 293 T CA -0.513 61.608 62.100 0.035 0.000 1.014 293 T CB 0.794 69.641 68.868 -0.035 0.000 1.293 293 T HN 0.210 nan 8.240 nan 0.000 0.554 294 T N -1.331 113.206 114.554 -0.029 0.000 3.186 294 T HA 0.328 4.729 4.350 0.084 0.000 0.257 294 T C 0.640 175.237 174.700 -0.171 0.000 1.029 294 T CA -0.406 61.661 62.100 -0.055 0.000 0.916 294 T CB -0.465 68.357 68.868 -0.077 0.000 1.041 294 T HN 0.580 nan 8.240 nan 0.000 0.562 295 V N 2.271 122.070 119.914 -0.191 0.000 2.963 295 V HA 0.181 4.352 4.120 0.084 0.000 0.306 295 V C -0.066 175.804 176.094 -0.374 0.000 1.077 295 V CA -0.337 61.794 62.300 -0.281 0.000 1.124 295 V CB 0.212 31.809 31.823 -0.378 0.000 0.987 295 V HN 0.633 nan 8.190 nan 0.000 0.487 296 H N 5.305 124.202 119.070 -0.289 0.000 2.722 296 H HA 0.396 5.003 4.556 0.084 0.000 0.328 296 H C -0.406 174.729 175.328 -0.321 0.000 1.067 296 H CA 0.379 56.317 56.048 -0.183 0.000 1.447 296 H CB 0.390 30.097 29.762 -0.091 0.000 1.469 296 H HN 0.520 nan 8.280 nan 0.000 0.544 297 F N 0.000 119.997 119.950 0.078 0.000 2.286 297 F HA 0.000 4.577 4.527 0.084 0.000 0.279 297 F CA 0.000 58.029 58.000 0.049 0.000 1.383 297 F CB 0.000 39.010 39.000 0.017 0.000 1.145 297 F HN 0.000 nan 8.300 nan 0.000 0.574