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 3nht_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 0.000 176.021 176.000 0.035 0.000 1.003 2 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 2 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 3 P HA 0.317 nan 4.420 nan 0.000 0.280 3 P C -1.055 176.316 177.300 0.118 0.000 1.272 3 P CA -0.401 62.751 63.100 0.087 0.000 0.819 3 P CB 0.725 32.468 31.700 0.072 0.000 1.122 4 W N 1.582 122.885 121.300 0.005 0.000 2.251 4 W HA 0.209 4.841 4.660 -0.047 0.000 0.327 4 W C 0.346 176.876 176.519 0.019 0.000 1.361 4 W CA -0.002 57.352 57.345 0.014 0.000 1.234 4 W CB 0.593 30.065 29.460 0.020 0.000 1.212 4 W HN 0.306 nan 8.180 nan 0.000 0.557 5 K N 5.530 125.415 120.400 -0.858 0.000 2.213 5 K HA 0.582 4.949 4.320 0.079 0.000 0.270 5 K C -0.039 175.763 176.600 -1.330 0.000 1.002 5 K CA -0.646 55.180 56.287 -0.768 0.000 0.868 5 K CB 0.833 33.068 32.500 -0.441 0.000 1.093 5 K HN 0.573 nan 8.250 nan 0.000 0.454 6 A N 4.451 126.801 122.820 -0.784 0.000 2.466 6 A HA 0.196 4.564 4.320 0.079 0.000 0.238 6 A C -0.216 177.279 177.584 -0.149 0.000 1.074 6 A CA -0.124 51.639 52.037 -0.456 0.000 0.774 6 A CB 0.103 19.083 19.000 -0.034 0.000 1.015 6 A HN 0.764 nan 8.150 nan 0.000 0.498 7 L N 1.892 123.194 121.223 0.133 0.000 2.289 7 L HA 0.315 4.703 4.340 0.079 0.000 0.285 7 L C 0.146 177.195 176.870 0.298 0.000 1.049 7 L CA -0.873 54.091 54.840 0.207 0.000 0.804 7 L CB 1.250 43.483 42.059 0.290 0.000 1.195 7 L HN 0.956 nan 8.230 nan 0.000 0.428 8 D N 2.204 122.697 120.400 0.155 0.000 2.447 8 D HA 0.239 4.927 4.640 0.079 0.000 0.265 8 D C 0.942 177.115 176.300 -0.212 0.000 1.250 8 D CA -0.163 53.768 54.000 -0.114 0.000 1.046 8 D CB 0.950 41.719 40.800 -0.053 0.000 1.095 8 D HN 0.468 nan 8.370 nan 0.000 0.555 9 A N -0.701 121.753 122.820 -0.610 0.000 1.933 9 A HA -0.198 4.170 4.320 0.079 0.000 0.218 9 A C 1.940 179.490 177.584 -0.056 0.000 1.175 9 A CA 1.592 53.331 52.037 -0.496 0.000 0.628 9 A CB -0.922 17.462 19.000 -1.027 0.000 0.814 9 A HN 0.696 nan 8.150 nan 0.000 0.444 10 E N 0.276 120.488 120.200 0.020 0.000 2.106 10 E HA -0.217 4.181 4.350 0.079 0.000 0.192 10 E C 2.010 178.786 176.600 0.293 0.000 0.984 10 E CA 1.540 58.062 56.400 0.203 0.000 0.806 10 E CB -0.279 29.506 29.700 0.141 0.000 0.750 10 E HN 0.773 nan 8.360 nan 0.000 0.458 11 Q N -0.101 119.815 119.800 0.194 0.000 2.119 11 Q HA -0.069 4.318 4.340 0.079 0.000 0.201 11 Q C 2.188 178.308 176.000 0.200 0.000 0.972 11 Q CA 1.445 57.366 55.803 0.198 0.000 0.847 11 Q CB -0.136 28.679 28.738 0.128 0.000 0.903 11 Q HN 0.314 nan 8.270 nan 0.000 0.433 12 A N 0.764 123.687 122.820 0.172 0.000 1.873 12 A HA -0.161 4.207 4.320 0.079 0.000 0.215 12 A C 2.030 179.543 177.584 -0.118 0.000 1.186 12 A CA 1.002 53.044 52.037 0.010 0.000 0.616 12 A CB -0.601 18.532 19.000 0.221 0.000 0.823 12 A HN 0.324 nan 8.150 nan 0.000 0.442 13 L N -1.587 119.785 121.223 0.249 0.000 2.083 13 L HA -0.156 4.231 4.340 0.079 0.000 0.209 13 L C 2.292 179.402 176.870 0.400 0.000 1.083 13 L CA 2.191 57.288 54.840 0.428 0.000 0.752 13 L CB -0.808 41.536 42.059 0.474 0.000 0.899 13 L HN 0.553 nan 8.230 nan 0.000 0.433 14 Y N -1.069 119.414 120.300 0.305 0.000 2.128 14 Y HA -0.280 4.316 4.550 0.076 0.000 0.284 14 Y C 2.347 178.240 175.900 -0.011 0.000 1.154 14 Y CA 2.214 60.351 58.100 0.062 0.000 1.149 14 Y CB -0.383 38.135 38.460 0.095 0.000 0.976 14 Y HN 0.001 nan 8.280 nan 0.000 0.505 15 V N -0.278 119.687 119.914 0.084 0.000 2.287 15 V HA -0.360 3.808 4.120 0.079 0.000 0.248 15 V C 2.066 178.115 176.094 -0.075 0.000 1.053 15 V CA 2.302 64.574 62.300 -0.047 0.000 1.027 15 V CB -1.025 30.709 31.823 -0.149 0.000 0.646 15 V HN 0.457 nan 8.190 nan 0.000 0.447 16 Y N 1.575 121.920 120.300 0.076 0.000 2.145 16 Y HA -0.237 4.366 4.550 0.088 0.000 0.286 16 Y C 2.490 178.391 175.900 0.001 0.000 1.145 16 Y CA 1.749 59.879 58.100 0.050 0.000 1.148 16 Y CB -1.022 37.457 38.460 0.031 0.000 0.981 16 Y HN 0.429 nan 8.280 nan 0.000 0.507 17 K N 0.368 120.804 120.400 0.060 0.000 2.103 17 K HA -0.141 4.227 4.320 0.079 0.000 0.204 17 K C 2.054 178.628 176.600 -0.044 0.000 1.052 17 K CA 1.415 57.682 56.287 -0.033 0.000 0.945 17 K CB -0.280 32.181 32.500 -0.066 0.000 0.722 17 K HN -0.033 nan 8.250 nan 0.000 0.443 18 R N 1.008 121.374 120.500 -0.225 0.000 2.092 18 R HA 0.026 4.413 4.340 0.079 0.000 0.231 18 R C 1.666 178.006 176.300 0.067 0.000 1.119 18 R CA 1.691 57.669 56.100 -0.202 0.000 0.970 18 R CB -1.051 28.987 30.300 -0.436 0.000 0.864 18 R HN 0.436 nan 8.270 nan 0.000 0.440 19 c N -0.502 118.214 118.600 0.193 0.000 2.440 19 c HA -0.010 4.608 4.570 0.079 0.000 0.278 19 c C 2.319 176.777 174.090 0.614 0.000 1.295 19 c CA 0.492 57.069 56.329 0.413 0.000 1.738 19 c CB -1.091 41.599 42.510 0.300 0.000 1.987 19 c HN 0.512 nan 8.230 nan 0.000 0.492 20 Y N 1.198 121.703 120.300 0.342 0.000 2.128 20 Y HA -0.240 4.356 4.550 0.077 0.000 0.284 20 Y C 2.607 178.615 175.900 0.180 0.000 1.154 20 Y CA 1.573 59.844 58.100 0.285 0.000 1.149 20 Y CB -0.267 38.320 38.460 0.211 0.000 0.976 20 Y HN 0.427 nan 8.280 nan 0.000 0.505 21 E N -0.138 120.219 120.200 0.261 0.000 2.085 21 E HA -0.226 4.172 4.350 0.079 0.000 0.194 21 E C 1.255 177.884 176.600 0.049 0.000 0.994 21 E CA 1.519 57.988 56.400 0.114 0.000 0.801 21 E CB -0.101 29.623 29.700 0.040 0.000 0.743 21 E HN 0.476 nan 8.360 nan 0.000 0.453 22 D N -1.295 119.124 120.400 0.031 0.000 2.348 22 D HA -0.008 4.679 4.640 0.079 0.000 0.211 22 D C 1.246 177.278 176.300 -0.447 0.000 0.998 22 D CA 0.747 54.635 54.000 -0.187 0.000 0.873 22 D CB 0.254 40.925 40.800 -0.215 0.000 0.925 22 D HN 0.307 nan 8.370 nan 0.000 0.524 23 H N -0.998 118.149 119.070 0.129 0.000 3.400 23 H HA 0.225 4.827 4.556 0.077 0.000 0.251 23 H C 0.684 176.075 175.328 0.105 0.000 1.040 23 H CA -0.202 55.931 56.048 0.141 0.000 1.175 23 H CB 1.376 31.269 29.762 0.219 0.000 1.487 23 H HN 0.022 nan 8.280 nan 0.000 0.505 24 L N 4.788 126.091 121.223 0.133 0.000 2.490 24 L HA 0.055 4.442 4.340 0.079 0.000 0.274 24 L C -1.735 175.022 176.870 -0.187 0.000 1.201 24 L CA -1.402 53.351 54.840 -0.145 0.000 0.869 24 L CB 0.232 42.192 42.059 -0.165 0.000 1.123 24 L HN -0.012 nan 8.230 nan 0.000 0.484 25 P HA 0.140 nan 4.420 nan 0.000 0.274 25 P C -0.931 176.278 177.300 -0.152 0.000 1.246 25 P CA -0.545 62.411 63.100 -0.240 0.000 0.795 25 P CB 1.025 32.532 31.700 -0.322 0.000 1.006 26 S N -0.867 114.773 115.700 -0.100 0.000 2.690 26 S HA 0.756 5.273 4.470 0.079 0.000 0.291 26 S C 0.572 175.138 174.600 -0.057 0.000 1.138 26 S CA 0.082 58.242 58.200 -0.065 0.000 1.013 26 S CB 0.770 63.945 63.200 -0.041 0.000 1.053 26 S HN 0.994 nan 8.310 nan 0.000 0.539 27 G N 1.253 110.027 108.800 -0.042 0.000 2.632 27 G HA2 -0.254 3.754 3.960 0.079 0.000 0.224 27 G HA3 -0.254 3.754 3.960 0.079 0.000 0.224 27 G C 0.798 175.675 174.900 -0.037 0.000 1.341 27 G CA 0.474 45.554 45.100 -0.035 0.000 0.880 27 G HN 1.852 nan 8.290 nan 0.000 0.566 28 S N 0.088 115.770 115.700 -0.030 0.000 2.400 28 S HA -0.161 4.356 4.470 0.079 0.000 0.232 28 S C 1.719 176.302 174.600 -0.027 0.000 1.025 28 S CA 2.278 60.462 58.200 -0.028 0.000 0.993 28 S CB -0.391 62.796 63.200 -0.023 0.000 0.808 28 S HN 1.064 nan 8.310 nan 0.000 0.478 29 D N 1.397 121.786 120.400 -0.018 0.000 2.317 29 D HA -0.087 4.601 4.640 0.079 0.000 0.211 29 D C 1.854 178.169 176.300 0.025 0.000 0.966 29 D CA 0.471 54.485 54.000 0.024 0.000 0.876 29 D CB -0.526 40.314 40.800 0.068 0.000 0.927 29 D HN 0.477 nan 8.370 nan 0.000 0.519 30 R N 1.249 121.715 120.500 -0.057 0.000 2.096 30 R HA -0.186 4.202 4.340 0.079 0.000 0.240 30 R C 2.213 178.437 176.300 -0.127 0.000 1.139 30 R CA 1.804 57.834 56.100 -0.116 0.000 0.952 30 R CB -0.095 30.146 30.300 -0.099 0.000 0.854 30 R HN 0.122 nan 8.270 nan 0.000 0.436 31 K N -0.702 119.643 120.400 -0.091 0.000 2.097 31 K HA -0.104 4.263 4.320 0.079 0.000 0.205 31 K C 1.725 178.240 176.600 -0.142 0.000 1.050 31 K CA 1.869 58.097 56.287 -0.098 0.000 0.938 31 K CB 0.002 32.463 32.500 -0.065 0.000 0.718 31 K HN 0.200 nan 8.250 nan 0.000 0.442 32 T N 0.284 114.749 114.554 -0.147 0.000 2.652 32 T HA -0.186 4.212 4.350 0.079 0.000 0.267 32 T C 1.607 176.061 174.700 -0.411 0.000 1.039 32 T CA 1.817 63.770 62.100 -0.244 0.000 1.153 32 T CB -0.514 68.194 68.868 -0.267 0.000 0.863 32 T HN 0.294 nan 8.240 nan 0.000 0.428 33 Y N 0.548 120.525 120.300 -0.538 0.000 2.200 33 Y HA 0.020 4.618 4.550 0.079 0.000 0.290 33 Y C 2.661 177.863 175.900 -1.165 0.000 1.137 33 Y CA 0.954 58.438 58.100 -1.025 0.000 1.163 33 Y CB -0.391 37.260 38.460 -1.349 0.000 0.988 33 Y HN 0.104 nan 8.280 nan 0.000 0.518 34 M N -0.432 118.804 119.600 -0.608 0.000 2.108 34 M HA -0.259 4.268 4.480 0.079 0.000 0.261 34 M C 1.887 178.096 176.300 -0.151 0.000 1.066 34 M CA 2.089 57.162 55.300 -0.379 0.000 1.107 34 M CB -0.265 32.236 32.600 -0.166 0.000 1.356 34 M HN 0.232 nan 8.290 nan 0.000 0.406 35 T N 1.279 115.745 114.554 -0.146 0.000 2.746 35 T HA -0.139 4.258 4.350 0.079 0.000 0.267 35 T C 1.699 176.395 174.700 -0.007 0.000 1.039 35 T CA 1.433 63.504 62.100 -0.048 0.000 1.142 35 T CB -0.352 68.478 68.868 -0.064 0.000 0.866 35 T HN 0.369 nan 8.240 nan 0.000 0.444 36 L N -0.778 120.394 121.223 -0.085 0.000 2.027 36 L HA -0.043 4.345 4.340 0.079 0.000 0.206 36 L C 2.646 179.659 176.870 0.238 0.000 1.074 36 L CA 1.173 56.036 54.840 0.038 0.000 0.745 36 L CB -0.475 41.564 42.059 -0.033 0.000 0.898 36 L HN 0.344 nan 8.230 nan 0.000 0.433 37 W N 0.233 121.512 121.300 -0.035 0.000 2.402 37 W HA -0.081 4.631 4.660 0.087 0.000 0.286 37 W C 2.428 179.005 176.519 0.097 0.000 1.221 37 W CA 0.228 57.551 57.345 -0.037 0.000 1.257 37 W CB -1.394 27.855 29.460 -0.352 0.000 1.120 37 W HN 0.224 nan 8.180 nan 0.000 0.551 38 N N 0.543 119.466 118.700 0.372 0.000 2.205 38 N HA -0.121 4.667 4.740 0.079 0.000 0.186 38 N C 1.631 177.366 175.510 0.375 0.000 1.015 38 N CA 1.915 55.171 53.050 0.343 0.000 0.862 38 N CB -0.746 37.892 38.487 0.252 0.000 0.986 38 N HN 0.057 nan 8.380 nan 0.000 0.429 39 A N -1.191 121.828 122.820 0.332 0.000 2.278 39 A HA 0.129 4.496 4.320 0.079 0.000 0.212 39 A C -0.372 177.510 177.584 0.497 0.000 1.213 39 A CA -0.409 51.833 52.037 0.340 0.000 0.840 39 A CB -0.737 18.392 19.000 0.216 0.000 0.866 39 A HN 0.408 nan 8.150 nan 0.000 0.489 40 W N -0.600 120.842 121.300 0.238 0.000 5.121 40 W HA -0.213 4.493 4.660 0.076 0.000 0.372 40 W C 0.259 177.000 176.519 0.371 0.000 1.394 40 W CA 0.765 58.289 57.345 0.298 0.000 0.885 40 W CB -1.786 27.817 29.460 0.239 0.000 2.520 40 W HN 0.364 nan 8.180 nan 0.000 1.455 41 R N 0.838 121.596 120.500 0.430 0.000 2.255 41 R HA 0.450 4.837 4.340 0.079 0.000 0.326 41 R C 0.439 176.931 176.300 0.321 0.000 0.986 41 R CA -0.953 55.362 56.100 0.359 0.000 0.847 41 R CB 0.568 31.024 30.300 0.259 0.000 1.111 41 R HN 0.019 nan 8.270 nan 0.000 0.452 42 L N 4.191 125.545 121.223 0.218 0.000 2.437 42 L HA 0.177 4.565 4.340 0.079 0.000 0.243 42 L C -0.202 176.894 176.870 0.377 0.000 1.346 42 L CA 0.488 55.456 54.840 0.214 0.000 1.233 42 L CB -0.482 41.572 42.059 -0.009 0.000 1.436 42 L HN 0.569 nan 8.230 nan 0.000 0.416 43 E N 1.279 121.700 120.200 0.368 0.000 2.408 43 E HA 0.461 4.858 4.350 0.079 0.000 0.275 43 E C -2.538 174.176 176.600 0.189 0.000 0.935 43 E CA -1.937 54.614 56.400 0.252 0.000 0.775 43 E CB 2.391 32.181 29.700 0.150 0.000 1.277 43 E HN 0.006 nan 8.360 nan 0.000 0.455 44 P HA 0.001 nan 4.420 nan 0.000 0.273 44 P C -0.492 176.845 177.300 0.061 0.000 1.250 44 P CA -0.342 62.756 63.100 -0.003 0.000 0.793 44 P CB 0.504 32.127 31.700 -0.129 0.000 1.011 45 N N 1.350 120.083 118.700 0.055 0.000 2.895 45 N HA 0.065 4.853 4.740 0.079 0.000 0.277 45 N C -0.912 174.525 175.510 -0.122 0.000 1.185 45 N CA -0.016 53.050 53.050 0.027 0.000 1.106 45 N CB -1.112 37.479 38.487 0.173 0.000 1.422 45 N HN 0.341 nan 8.380 nan 0.000 0.521 46 D N -0.823 119.335 120.400 -0.404 0.000 2.652 46 D HA 0.373 5.061 4.640 0.079 0.000 0.285 46 D C 0.532 176.214 176.300 -1.030 0.000 1.173 46 D CA -0.740 52.955 54.000 -0.508 0.000 0.981 46 D CB 0.323 41.042 40.800 -0.135 0.000 1.440 46 D HN -0.000 nan 8.370 nan 0.000 0.485 47 A N -0.182 122.304 122.820 -0.557 0.000 2.015 47 A HA -0.011 4.357 4.320 0.079 0.000 0.219 47 A C 2.104 179.586 177.584 -0.170 0.000 1.163 47 A CA 1.021 52.857 52.037 -0.335 0.000 0.646 47 A CB -1.005 17.958 19.000 -0.063 0.000 0.806 47 A HN 0.583 nan 8.150 nan 0.000 0.448 48 I N -0.528 119.980 120.570 -0.102 0.000 2.142 48 I HA -0.235 3.982 4.170 0.079 0.000 0.240 48 I C 2.580 178.791 176.117 0.156 0.000 1.078 48 I CA 1.872 63.186 61.300 0.022 0.000 1.343 48 I CB -0.650 37.259 38.000 -0.152 0.000 1.046 48 I HN 0.240 nan 8.210 nan 0.000 0.405 49 T N -0.884 113.781 114.554 0.185 0.000 2.821 49 T HA -0.176 4.221 4.350 0.079 0.000 0.267 49 T C 1.681 176.384 174.700 0.005 0.000 1.046 49 T CA 1.403 63.630 62.100 0.212 0.000 1.139 49 T CB -0.556 68.493 68.868 0.303 0.000 0.871 49 T HN 0.475 nan 8.240 nan 0.000 0.454 50 H N -0.141 118.825 119.070 -0.174 0.000 2.319 50 H HA -0.082 4.521 4.556 0.078 0.000 0.299 50 H C 2.490 177.742 175.328 -0.128 0.000 1.092 50 H CA 1.212 57.141 56.048 -0.197 0.000 1.302 50 H CB -0.310 29.322 29.762 -0.216 0.000 1.373 50 H HN 0.346 nan 8.280 nan 0.000 0.497 51 c N 0.305 118.895 118.600 -0.016 0.000 2.446 51 c HA -0.107 4.511 4.570 0.079 0.000 0.279 51 c C 2.526 176.266 174.090 -0.583 0.000 1.366 51 c CA 0.231 56.463 56.329 -0.162 0.000 1.763 51 c CB -0.981 41.542 42.510 0.022 0.000 1.929 51 c HN 0.580 nan 8.230 nan 0.000 0.509 52 Y N 2.732 122.619 120.300 -0.689 0.000 2.128 52 Y HA -0.154 4.448 4.550 0.087 0.000 0.284 52 Y C 2.444 177.987 175.900 -0.596 0.000 1.154 52 Y CA 1.564 59.138 58.100 -0.877 0.000 1.149 52 Y CB -0.761 37.006 38.460 -1.154 0.000 0.976 52 Y HN 0.219 nan 8.280 nan 0.000 0.505 53 A N 0.586 123.069 122.820 -0.561 0.000 1.883 53 A HA -0.258 4.109 4.320 0.079 0.000 0.217 53 A C 2.349 179.686 177.584 -0.412 0.000 1.186 53 A CA 2.116 53.873 52.037 -0.467 0.000 0.624 53 A CB -0.898 18.065 19.000 -0.062 0.000 0.822 53 A HN 0.561 nan 8.150 nan 0.000 0.444 54 K N -0.651 119.561 120.400 -0.313 0.000 2.063 54 K HA -0.207 4.160 4.320 0.079 0.000 0.208 54 K C 2.132 178.568 176.600 -0.273 0.000 1.048 54 K CA 1.649 57.762 56.287 -0.289 0.000 0.928 54 K CB -0.580 31.781 32.500 -0.231 0.000 0.713 54 K HN 0.517 nan 8.250 nan 0.000 0.442 55 c N 0.310 118.701 118.600 -0.348 0.000 2.413 55 c HA -0.084 4.533 4.570 0.079 0.000 0.276 55 c C 2.475 176.423 174.090 -0.237 0.000 1.236 55 c CA 1.058 57.247 56.329 -0.234 0.000 1.735 55 c CB -0.693 41.667 42.510 -0.250 0.000 2.031 55 c HN 0.415 nan 8.230 nan 0.000 0.474 56 V N 0.957 120.619 119.914 -0.421 0.000 2.379 56 V HA -0.149 4.018 4.120 0.079 0.000 0.245 56 V C 2.421 178.363 176.094 -0.252 0.000 1.044 56 V CA 2.012 64.109 62.300 -0.337 0.000 1.036 56 V CB -0.676 30.860 31.823 -0.478 0.000 0.664 56 V HN 0.577 nan 8.190 nan 0.000 0.453 57 L N -0.139 120.906 121.223 -0.295 0.000 2.079 57 L HA -0.194 4.194 4.340 0.079 0.000 0.210 57 L C 2.612 179.425 176.870 -0.094 0.000 1.081 57 L CA 1.984 56.677 54.840 -0.244 0.000 0.752 57 L CB -0.978 40.915 42.059 -0.276 0.000 0.896 57 L HN 0.352 nan 8.230 nan 0.000 0.433 58 T N -0.625 113.904 114.554 -0.042 0.000 2.737 58 T HA -0.093 4.305 4.350 0.079 0.000 0.265 58 T C 1.839 176.553 174.700 0.023 0.000 1.038 58 T CA 1.289 63.416 62.100 0.045 0.000 1.144 58 T CB -0.498 68.416 68.868 0.078 0.000 0.866 58 T HN 0.545 nan 8.240 nan 0.000 0.434 59 G N 1.331 110.129 108.800 -0.002 0.000 2.408 59 G HA2 -0.075 3.932 3.960 0.079 0.000 0.217 59 G HA3 -0.075 3.932 3.960 0.079 0.000 0.217 59 G C 1.362 176.293 174.900 0.052 0.000 1.150 59 G CA 0.299 45.419 45.100 0.034 0.000 0.776 59 G HN 0.453 nan 8.290 nan 0.000 0.542 60 L N -0.439 120.774 121.223 -0.016 0.000 2.552 60 L HA 0.073 4.461 4.340 0.079 0.000 0.227 60 L C 1.376 178.329 176.870 0.138 0.000 1.146 60 L CA 0.496 55.349 54.840 0.023 0.000 0.858 60 L CB -0.250 41.653 42.059 -0.261 0.000 0.969 60 L HN 0.352 nan 8.230 nan 0.000 0.451 61 Q N -1.658 118.190 119.800 0.080 0.000 2.489 61 Q HA -0.255 4.133 4.340 0.079 0.000 0.259 61 Q C 1.173 177.098 176.000 -0.124 0.000 0.934 61 Q CA 0.613 56.453 55.803 0.062 0.000 1.131 61 Q CB -1.877 27.063 28.738 0.337 0.000 1.472 61 Q HN 0.538 nan 8.270 nan 0.000 0.560 62 I N -0.751 119.748 120.570 -0.119 0.000 2.315 62 I HA -0.150 4.067 4.170 0.079 0.000 0.248 62 I C 1.065 177.173 176.117 -0.016 0.000 1.117 62 I CA 1.116 62.347 61.300 -0.115 0.000 1.404 62 I CB 0.023 37.933 38.000 -0.150 0.000 1.071 62 I HN 0.261 nan 8.210 nan 0.000 0.419 63 Y N 1.654 121.841 120.300 -0.188 0.000 2.341 63 Y HA 0.334 4.957 4.550 0.122 0.000 0.337 63 Y C -0.507 175.264 175.900 -0.215 0.000 1.014 63 Y CA -1.429 56.494 58.100 -0.296 0.000 1.111 63 Y CB 0.822 39.035 38.460 -0.412 0.000 1.194 63 Y HN -0.087 nan 8.280 nan 0.000 0.462 64 D N 8.547 128.418 120.400 -0.880 0.000 2.373 64 D HA 0.243 4.931 4.640 0.079 0.000 0.227 64 D C -2.008 173.670 176.300 -1.037 0.000 1.091 64 D CA -2.290 51.293 54.000 -0.695 0.000 0.840 64 D CB 2.174 42.730 40.800 -0.406 0.000 1.060 64 D HN 0.393 nan 8.370 nan 0.000 0.502 65 P HA -0.101 nan 4.420 nan 0.000 0.222 65 P C 1.009 178.174 177.300 -0.224 0.000 1.153 65 P CA 0.744 63.607 63.100 -0.396 0.000 0.798 65 P CB 0.720 32.380 31.700 -0.067 0.000 0.796 66 Q N 0.513 120.193 119.800 -0.199 0.000 2.096 66 Q HA -0.071 4.316 4.340 0.079 0.000 0.197 66 Q C 1.963 177.889 176.000 -0.123 0.000 0.964 66 Q CA 1.338 57.071 55.803 -0.117 0.000 0.838 66 Q CB -0.509 28.180 28.738 -0.081 0.000 0.906 66 Q HN 0.479 nan 8.270 nan 0.000 0.444 67 E N 0.870 120.964 120.200 -0.177 0.000 2.435 67 E HA -0.053 4.345 4.350 0.079 0.000 0.195 67 E C -0.055 176.450 176.600 -0.159 0.000 1.029 67 E CA -0.059 56.252 56.400 -0.149 0.000 0.865 67 E CB -0.038 29.572 29.700 -0.150 0.000 0.833 67 E HN 0.240 nan 8.360 nan 0.000 0.510 68 N N 0.471 119.023 118.700 -0.245 0.000 2.688 68 N HA -0.229 4.559 4.740 0.079 0.000 0.258 68 N C -1.696 173.749 175.510 -0.109 0.000 1.016 68 N CA 0.827 53.791 53.050 -0.144 0.000 0.747 68 N CB -0.925 37.572 38.487 0.016 0.000 0.895 68 N HN 0.228 nan 8.380 nan 0.000 0.543 69 A N 0.930 123.556 122.820 -0.323 0.000 2.486 69 A HA 0.662 5.030 4.320 0.079 0.000 0.300 69 A C -0.630 176.819 177.584 -0.225 0.000 1.048 69 A CA -0.663 51.273 52.037 -0.169 0.000 0.696 69 A CB 0.680 19.610 19.000 -0.117 0.000 1.278 69 A HN 0.173 nan 8.150 nan 0.000 0.405 70 F N 1.971 121.961 119.950 0.065 0.000 2.504 70 F HA 0.277 4.857 4.527 0.089 0.000 0.369 70 F C 1.035 176.791 175.800 -0.073 0.000 1.082 70 F CA 0.367 58.382 58.000 0.026 0.000 1.216 70 F CB 1.071 40.101 39.000 0.051 0.000 1.108 70 F HN 0.304 nan 8.300 nan 0.000 0.554 71 K N 3.000 123.417 120.400 0.029 0.000 2.319 71 K HA 0.109 4.476 4.320 0.079 0.000 0.237 71 K C 1.129 177.652 176.600 -0.129 0.000 1.113 71 K CA 0.045 56.268 56.287 -0.107 0.000 1.072 71 K CB 0.564 32.916 32.500 -0.245 0.000 1.734 71 K HN 0.732 nan 8.250 nan 0.000 0.429 72 S N 0.432 116.087 115.700 -0.074 0.000 2.374 72 S HA -0.190 4.327 4.470 0.079 0.000 0.227 72 S C 1.054 175.571 174.600 -0.138 0.000 1.037 72 S CA 1.387 59.519 58.200 -0.113 0.000 1.024 72 S CB -0.036 63.119 63.200 -0.076 0.000 0.861 72 S HN 0.349 nan 8.310 nan 0.000 0.456 73 D N 1.266 121.598 120.400 -0.112 0.000 2.348 73 D HA 0.092 4.780 4.640 0.079 0.000 0.216 73 D C 2.060 178.299 176.300 -0.101 0.000 0.970 73 D CA 0.433 54.384 54.000 -0.083 0.000 0.889 73 D CB -0.256 40.516 40.800 -0.047 0.000 0.912 73 D HN 0.515 nan 8.370 nan 0.000 0.524 74 R N -0.120 120.243 120.500 -0.228 0.000 2.189 74 R HA -0.013 4.375 4.340 0.079 0.000 0.218 74 R C 1.691 177.879 176.300 -0.186 0.000 1.074 74 R CA 0.325 56.194 56.100 -0.385 0.000 0.991 74 R CB -0.018 29.656 30.300 -1.044 0.000 0.883 74 R HN 0.137 nan 8.270 nan 0.000 0.457 75 I N 0.993 121.477 120.570 -0.143 0.000 2.179 75 I HA -0.148 4.070 4.170 0.079 0.000 0.242 75 I C -0.965 175.179 176.117 0.043 0.000 1.088 75 I CA 1.278 62.539 61.300 -0.066 0.000 1.357 75 I CB -0.966 36.871 38.000 -0.270 0.000 1.051 75 I HN -0.001 nan 8.210 nan 0.000 0.409 76 P HA -0.078 nan 4.420 nan 0.000 0.220 76 P C 2.066 179.479 177.300 0.187 0.000 1.148 76 P CA 0.989 64.176 63.100 0.146 0.000 0.803 76 P CB 0.079 31.833 31.700 0.089 0.000 0.782 77 V N -0.239 119.778 119.914 0.172 0.000 2.307 77 V HA -0.264 3.903 4.120 0.079 0.000 0.245 77 V C 2.668 178.907 176.094 0.242 0.000 1.045 77 V CA 1.939 64.372 62.300 0.222 0.000 1.024 77 V CB -1.262 30.784 31.823 0.373 0.000 0.651 77 V HN 0.099 nan 8.190 nan 0.000 0.449 78 Q N -0.297 119.713 119.800 0.349 0.000 2.061 78 Q HA -0.270 4.118 4.340 0.079 0.000 0.204 78 Q C 2.095 178.193 176.000 0.164 0.000 0.984 78 Q CA 2.386 58.345 55.803 0.260 0.000 0.846 78 Q CB -0.699 28.077 28.738 0.064 0.000 0.902 78 Q HN 0.725 nan 8.270 nan 0.000 0.421 79 Y N 0.480 120.798 120.300 0.029 0.000 2.097 79 Y HA -0.248 4.348 4.550 0.076 0.000 0.282 79 Y C 2.028 177.947 175.900 0.031 0.000 1.152 79 Y CA 2.206 60.326 58.100 0.033 0.000 1.136 79 Y CB -0.434 38.042 38.460 0.028 0.000 0.975 79 Y HN 0.182 nan 8.280 nan 0.000 0.498 80 Q N 0.248 119.910 119.800 -0.230 0.000 2.135 80 Q HA -0.172 4.215 4.340 0.079 0.000 0.204 80 Q C 2.515 178.315 176.000 -0.335 0.000 0.981 80 Q CA 1.487 57.072 55.803 -0.364 0.000 0.856 80 Q CB -0.838 27.816 28.738 -0.140 0.000 0.902 80 Q HN 0.656 nan 8.270 nan 0.000 0.425 81 A N -0.393 122.232 122.820 -0.325 0.000 2.019 81 A HA -0.142 4.226 4.320 0.079 0.000 0.219 81 A C 0.692 177.769 177.584 -0.845 0.000 1.164 81 A CA 1.158 52.826 52.037 -0.615 0.000 0.644 81 A CB -0.255 18.264 19.000 -0.803 0.000 0.805 81 A HN 0.406 nan 8.150 nan 0.000 0.449 82 Y N -0.987 119.260 120.300 -0.088 0.000 2.738 82 Y HA 0.158 4.751 4.550 0.073 0.000 0.249 82 Y C 1.603 177.450 175.900 -0.088 0.000 1.157 82 Y CA -0.249 57.826 58.100 -0.042 0.000 1.189 82 Y CB -0.003 38.508 38.460 0.084 0.000 1.262 82 Y HN 0.425 nan 8.280 nan 0.000 0.554 83 K N -0.135 120.162 120.400 -0.171 0.000 2.211 83 K HA -0.160 4.207 4.320 0.079 0.000 0.204 83 K C 1.599 178.164 176.600 -0.059 0.000 1.047 83 K CA 2.036 58.173 56.287 -0.249 0.000 0.935 83 K CB -0.621 31.444 32.500 -0.726 0.000 0.728 83 K HN 0.291 nan 8.250 nan 0.000 0.452 84 T N -1.284 113.242 114.554 -0.047 0.000 3.055 84 T HA 0.066 4.463 4.350 0.079 0.000 0.265 84 T C 1.764 176.483 174.700 0.031 0.000 1.111 84 T CA 0.542 62.639 62.100 -0.006 0.000 1.118 84 T CB -0.254 68.604 68.868 -0.017 0.000 0.909 84 T HN 0.269 nan 8.240 nan 0.000 0.501 85 I N 1.906 122.512 120.570 0.060 0.000 2.729 85 I HA 0.018 4.235 4.170 0.079 0.000 0.256 85 I C 3.024 179.189 176.117 0.080 0.000 1.115 85 I CA 1.184 62.527 61.300 0.072 0.000 1.446 85 I CB -0.395 37.660 38.000 0.091 0.000 1.176 85 I HN 0.337 nan 8.210 nan 0.000 0.446 86 T N -2.335 112.285 114.554 0.111 0.000 2.904 86 T HA -0.120 4.278 4.350 0.079 0.000 0.267 86 T C 1.176 175.940 174.700 0.108 0.000 1.059 86 T CA 0.474 62.643 62.100 0.115 0.000 1.137 86 T CB -0.078 68.885 68.868 0.158 0.000 0.879 86 T HN 0.286 nan 8.240 nan 0.000 0.467 87 Q N 0.577 120.448 119.800 0.119 0.000 2.468 87 Q HA -0.144 4.243 4.340 0.079 0.000 0.256 87 Q C -0.067 176.023 176.000 0.150 0.000 0.984 87 Q CA 0.711 56.585 55.803 0.119 0.000 1.110 87 Q CB -2.549 26.233 28.738 0.074 0.000 1.527 87 Q HN 0.694 nan 8.270 nan 0.000 0.535 88 S N 0.607 116.441 115.700 0.223 0.000 2.573 88 S HA 0.146 4.663 4.470 0.079 0.000 0.277 88 S C 0.646 175.321 174.600 0.124 0.000 1.346 88 S CA -0.010 58.289 58.200 0.164 0.000 1.034 88 S CB 0.723 64.027 63.200 0.172 0.000 0.879 88 S HN 0.127 nan 8.310 nan 0.000 0.528 89 K N 2.027 122.414 120.400 -0.022 0.000 2.234 89 K HA 0.115 4.483 4.320 0.079 0.000 0.282 89 K C 1.068 177.547 176.600 -0.201 0.000 1.039 89 K CA -0.395 55.868 56.287 -0.040 0.000 0.928 89 K CB 0.749 33.239 32.500 -0.017 0.000 1.039 89 K HN 0.504 nan 8.250 nan 0.000 0.470 90 Q N 3.659 123.381 119.800 -0.131 0.000 2.152 90 Q HA -0.255 4.133 4.340 0.079 0.000 0.206 90 Q C 1.771 177.687 176.000 -0.140 0.000 0.985 90 Q CA 1.882 57.572 55.803 -0.188 0.000 0.863 90 Q CB 0.049 28.817 28.738 0.049 0.000 0.904 90 Q HN 0.572 nan 8.270 nan 0.000 0.422 91 K N -0.104 120.257 120.400 -0.064 0.000 2.032 91 K HA -0.221 4.147 4.320 0.079 0.000 0.209 91 K C 1.840 178.423 176.600 -0.029 0.000 1.048 91 K CA 1.807 58.076 56.287 -0.030 0.000 0.927 91 K CB -0.098 32.400 32.500 -0.004 0.000 0.712 91 K HN 0.381 nan 8.250 nan 0.000 0.441 92 E N -0.007 120.171 120.200 -0.037 0.000 2.106 92 E HA -0.134 4.264 4.350 0.079 0.000 0.192 92 E C 2.013 178.573 176.600 -0.067 0.000 0.984 92 E CA 1.140 57.555 56.400 0.024 0.000 0.806 92 E CB 0.100 29.825 29.700 0.041 0.000 0.750 92 E HN 0.101 nan 8.360 nan 0.000 0.458 93 V N 1.202 121.001 119.914 -0.191 0.000 2.287 93 V HA -0.281 3.886 4.120 0.079 0.000 0.248 93 V C 2.321 178.323 176.094 -0.154 0.000 1.053 93 V CA 2.184 64.350 62.300 -0.224 0.000 1.027 93 V CB -0.741 30.764 31.823 -0.529 0.000 0.646 93 V HN 0.335 nan 8.190 nan 0.000 0.447 94 T N -0.378 114.102 114.554 -0.123 0.000 2.720 94 T HA -0.221 4.177 4.350 0.079 0.000 0.268 94 T C 1.810 176.463 174.700 -0.078 0.000 1.037 94 T CA 1.842 63.895 62.100 -0.078 0.000 1.144 94 T CB -0.254 68.590 68.868 -0.041 0.000 0.864 94 T HN 0.622 nan 8.240 nan 0.000 0.444 95 E N -0.213 119.956 120.200 -0.053 0.000 2.110 95 E HA -0.129 4.268 4.350 0.079 0.000 0.193 95 E C 1.919 178.373 176.600 -0.244 0.000 0.988 95 E CA 0.863 57.269 56.400 0.010 0.000 0.804 95 E CB -0.199 29.644 29.700 0.238 0.000 0.745 95 E HN 0.456 nan 8.360 nan 0.000 0.458 96 Y N 2.006 121.763 120.300 -0.904 0.000 2.145 96 Y HA -0.248 4.353 4.550 0.085 0.000 0.286 96 Y C 2.338 177.938 175.900 -0.500 0.000 1.145 96 Y CA 1.844 59.169 58.100 -1.292 0.000 1.148 96 Y CB -0.624 37.193 38.460 -1.073 0.000 0.981 96 Y HN 0.006 nan 8.280 nan 0.000 0.507 97 Q N 0.420 120.032 119.800 -0.315 0.000 2.077 97 Q HA -0.280 4.107 4.340 0.079 0.000 0.206 97 Q C 2.117 178.022 176.000 -0.158 0.000 0.989 97 Q CA 2.557 58.209 55.803 -0.251 0.000 0.853 97 Q CB -0.146 28.497 28.738 -0.159 0.000 0.907 97 Q HN 0.481 nan 8.270 nan 0.000 0.418 98 K N -0.226 120.111 120.400 -0.105 0.000 2.097 98 K HA -0.078 4.290 4.320 0.079 0.000 0.205 98 K C 2.091 178.675 176.600 -0.026 0.000 1.050 98 K CA 1.038 57.298 56.287 -0.046 0.000 0.938 98 K CB -0.169 32.324 32.500 -0.011 0.000 0.718 98 K HN 0.295 nan 8.250 nan 0.000 0.442 99 A N 1.245 124.062 122.820 -0.004 0.000 1.933 99 A HA -0.140 4.228 4.320 0.079 0.000 0.218 99 A C 2.081 179.642 177.584 -0.039 0.000 1.175 99 A CA 1.274 53.340 52.037 0.049 0.000 0.628 99 A CB -0.599 18.546 19.000 0.242 0.000 0.814 99 A HN 0.168 nan 8.150 nan 0.000 0.444 100 L N -0.904 120.260 121.223 -0.099 0.000 2.093 100 L HA -0.160 4.227 4.340 0.079 0.000 0.208 100 L C 3.022 179.832 176.870 -0.100 0.000 1.085 100 L CA 0.909 55.652 54.840 -0.161 0.000 0.755 100 L CB -0.423 41.527 42.059 -0.181 0.000 0.904 100 L HN 0.432 nan 8.230 nan 0.000 0.435 101 A N -0.164 122.621 122.820 -0.058 0.000 2.019 101 A HA -0.114 4.254 4.320 0.079 0.000 0.219 101 A C 2.391 179.973 177.584 -0.002 0.000 1.164 101 A CA 1.574 53.602 52.037 -0.016 0.000 0.644 101 A CB -0.497 18.491 19.000 -0.020 0.000 0.805 101 A HN 0.407 nan 8.150 nan 0.000 0.449 102 A N -0.603 122.205 122.820 -0.020 0.000 2.123 102 A HA 0.558 4.926 4.320 0.079 0.000 0.214 102 A C 1.396 178.971 177.584 -0.015 0.000 1.152 102 A CA 0.732 52.763 52.037 -0.009 0.000 0.728 102 A CB -0.654 18.340 19.000 -0.009 0.000 0.814 102 A HN 0.936 nan 8.150 nan 0.000 0.464 103 A N 0.611 123.392 122.820 -0.066 0.000 2.440 103 A HA 0.436 4.804 4.320 0.079 0.000 0.251 103 A C 0.025 177.672 177.584 0.104 0.000 1.089 103 A CA -0.301 51.672 52.037 -0.107 0.000 0.779 103 A CB -0.075 18.604 19.000 -0.535 0.000 1.022 103 A HN 0.292 nan 8.150 nan 0.000 0.492 104 N N 1.766 120.552 118.700 0.144 0.000 2.501 104 N HA 0.432 5.220 4.740 0.079 0.000 0.245 104 N C 0.653 176.330 175.510 0.278 0.000 0.974 104 N CA 0.186 53.351 53.050 0.193 0.000 0.941 104 N CB 1.426 39.975 38.487 0.103 0.000 1.122 104 N HN 0.565 nan 8.380 nan 0.000 0.507 105 A N 3.875 126.883 122.820 0.314 0.000 2.067 105 A HA -0.046 4.321 4.320 0.079 0.000 0.219 105 A C 1.242 178.873 177.584 0.078 0.000 1.158 105 A CA 0.910 53.051 52.037 0.173 0.000 0.661 105 A CB -0.352 18.660 19.000 0.019 0.000 0.801 105 A HN 0.896 nan 8.150 nan 0.000 0.452 106 K N -1.971 118.479 120.400 0.084 0.000 1.699 106 K HA -0.317 4.051 4.320 0.079 0.000 0.127 106 K C 1.572 178.192 176.600 0.033 0.000 1.157 106 K CA 2.053 58.370 56.287 0.050 0.000 0.341 106 K CB -1.633 30.893 32.500 0.043 0.000 0.645 106 K HN 0.729 nan 8.250 nan 0.000 0.848 107 S N 0.951 116.662 115.700 0.017 0.000 2.489 107 S HA 0.089 4.607 4.470 0.079 0.000 0.228 107 S C 1.424 176.029 174.600 0.008 0.000 0.995 107 S CA 1.515 59.722 58.200 0.012 0.000 0.934 107 S CB 0.490 63.694 63.200 0.006 0.000 0.771 107 S HN 1.280 nan 8.310 nan 0.000 0.522 108 G N 1.257 110.043 108.800 -0.023 0.000 2.179 108 G HA2 -0.303 3.705 3.960 0.079 0.000 0.260 108 G HA3 -0.303 3.705 3.960 0.079 0.000 0.260 108 G C 0.270 175.096 174.900 -0.123 0.000 0.977 108 G CA 0.407 45.461 45.100 -0.077 0.000 0.641 108 G HN 1.459 nan 8.290 nan 0.000 0.533 109 S N -0.908 114.749 115.700 -0.073 0.000 2.580 109 S HA 0.346 4.863 4.470 0.079 0.000 0.266 109 S C 1.858 176.403 174.600 -0.091 0.000 1.354 109 S CA 0.311 58.476 58.200 -0.058 0.000 1.008 109 S CB 1.237 64.421 63.200 -0.027 0.000 0.898 109 S HN 0.756 nan 8.310 nan 0.000 0.555 110 c N 0.698 119.265 118.600 -0.054 0.000 2.398 110 c HA -0.095 4.523 4.570 0.079 0.000 0.276 110 c C 2.839 176.904 174.090 -0.042 0.000 1.222 110 c CA 0.808 57.113 56.329 -0.040 0.000 1.746 110 c CB -1.674 40.853 42.510 0.028 0.000 2.039 110 c HN 0.830 nan 8.230 nan 0.000 0.470 111 V N 1.057 120.918 119.914 -0.089 0.000 2.427 111 V HA -0.164 4.004 4.120 0.079 0.000 0.248 111 V C 2.031 178.055 176.094 -0.116 0.000 1.051 111 V CA 2.375 64.504 62.300 -0.284 0.000 1.048 111 V CB -0.586 31.057 31.823 -0.300 0.000 0.666 111 V HN 0.464 nan 8.190 nan 0.000 0.456 112 D N -0.140 120.225 120.400 -0.059 0.000 2.117 112 D HA -0.107 4.581 4.640 0.079 0.000 0.198 112 D C 2.092 178.408 176.300 0.026 0.000 0.982 112 D CA 1.470 55.462 54.000 -0.013 0.000 0.828 112 D CB -0.188 40.603 40.800 -0.016 0.000 0.967 112 D HN 0.425 nan 8.370 nan 0.000 0.464 113 L N -0.445 120.761 121.223 -0.029 0.000 2.072 113 L HA -0.158 4.229 4.340 0.079 0.000 0.205 113 L C 2.441 179.398 176.870 0.144 0.000 1.079 113 L CA 0.852 55.699 54.840 0.012 0.000 0.752 113 L CB -0.565 41.324 42.059 -0.285 0.000 0.906 113 L HN 0.069 nan 8.230 nan 0.000 0.436 114 Y N 1.594 121.870 120.300 -0.041 0.000 2.097 114 Y HA -0.307 4.289 4.550 0.077 0.000 0.282 114 Y C 2.546 178.456 175.900 0.016 0.000 1.152 114 Y CA 1.926 60.022 58.100 -0.007 0.000 1.136 114 Y CB -0.179 38.237 38.460 -0.072 0.000 0.975 114 Y HN 0.210 nan 8.280 nan 0.000 0.498 115 N N 0.491 119.265 118.700 0.123 0.000 2.120 115 N HA -0.186 4.601 4.740 0.079 0.000 0.188 115 N C 1.946 177.450 175.510 -0.010 0.000 1.024 115 N CA 1.535 54.608 53.050 0.040 0.000 0.852 115 N CB -0.812 37.710 38.487 0.058 0.000 1.003 115 N HN 0.558 nan 8.380 nan 0.000 0.424 116 A N -0.171 122.682 122.820 0.055 0.000 1.898 116 A HA -0.146 4.222 4.320 0.079 0.000 0.216 116 A C 2.110 179.667 177.584 -0.045 0.000 1.181 116 A CA 0.994 53.054 52.037 0.038 0.000 0.620 116 A CB -0.837 18.270 19.000 0.178 0.000 0.819 116 A HN 0.382 nan 8.150 nan 0.000 0.442 117 Y N -0.488 119.740 120.300 -0.121 0.000 2.457 117 Y HA 0.037 4.641 4.550 0.090 0.000 0.292 117 Y C 1.865 177.697 175.900 -0.113 0.000 1.125 117 Y CA 0.733 58.746 58.100 -0.144 0.000 1.254 117 Y CB -0.138 38.301 38.460 -0.036 0.000 1.012 117 Y HN 0.237 nan 8.280 nan 0.000 0.555 118 L N 1.875 122.949 121.223 -0.248 0.000 2.013 118 L HA -0.150 4.237 4.340 0.079 0.000 0.212 118 L C -0.693 176.050 176.870 -0.211 0.000 1.073 118 L CA 2.219 56.868 54.840 -0.317 0.000 0.753 118 L CB -1.617 40.171 42.059 -0.451 0.000 0.890 118 L HN 0.084 nan 8.230 nan 0.000 0.432 119 P HA -0.081 nan 4.420 nan 0.000 0.219 119 P C 1.965 179.164 177.300 -0.169 0.000 1.150 119 P CA 1.258 64.273 63.100 -0.143 0.000 0.814 119 P CB 0.001 31.638 31.700 -0.105 0.000 0.787 120 V N 0.174 119.949 119.914 -0.232 0.000 2.307 120 V HA -0.245 3.923 4.120 0.079 0.000 0.245 120 V C 2.714 178.672 176.094 -0.227 0.000 1.045 120 V CA 2.232 64.437 62.300 -0.158 0.000 1.024 120 V CB -1.777 29.900 31.823 -0.244 0.000 0.651 120 V HN 0.164 nan 8.190 nan 0.000 0.449 121 H N 1.024 119.698 119.070 -0.659 0.000 2.319 121 H HA -0.184 4.419 4.556 0.078 0.000 0.299 121 H C 2.181 177.414 175.328 -0.159 0.000 1.092 121 H CA 2.523 58.350 56.048 -0.368 0.000 1.302 121 H CB -0.284 29.307 29.762 -0.285 0.000 1.373 121 H HN 0.484 nan 8.280 nan 0.000 0.497 122 N N -0.617 117.992 118.700 -0.152 0.000 2.223 122 N HA -0.127 4.661 4.740 0.079 0.000 0.185 122 N C 1.965 177.313 175.510 -0.270 0.000 1.016 122 N CA 1.032 53.979 53.050 -0.171 0.000 0.863 122 N CB -0.053 38.388 38.487 -0.077 0.000 0.983 122 N HN 0.308 nan 8.380 nan 0.000 0.429 123 R N -0.413 119.881 120.500 -0.344 0.000 2.093 123 R HA 0.046 4.433 4.340 0.079 0.000 0.224 123 R C 0.202 176.043 176.300 -0.766 0.000 1.101 123 R CA 1.106 56.848 56.100 -0.597 0.000 0.979 123 R CB 0.104 29.929 30.300 -0.792 0.000 0.877 123 R HN 0.158 nan 8.270 nan 0.000 0.441 124 F N -0.646 119.112 119.950 -0.320 0.000 2.735 124 F HA 0.178 4.755 4.527 0.083 0.000 0.304 124 F C 1.190 176.728 175.800 -0.436 0.000 1.119 124 F CA -0.445 57.297 58.000 -0.429 0.000 1.280 124 F CB 0.643 39.212 39.000 -0.719 0.000 0.994 124 F HN -0.170 nan 8.300 nan 0.000 0.520 125 V N 0.974 120.713 119.914 -0.292 0.000 2.282 125 V HA -0.320 3.848 4.120 0.079 0.000 0.249 125 V C 2.152 178.100 176.094 -0.242 0.000 1.057 125 V CA 2.525 64.643 62.300 -0.304 0.000 1.032 125 V CB -0.117 31.448 31.823 -0.431 0.000 0.645 125 V HN 0.373 nan 8.190 nan 0.000 0.447 126 N N 0.015 118.586 118.700 -0.215 0.000 2.120 126 N HA -0.143 4.645 4.740 0.079 0.000 0.188 126 N C 1.690 177.104 175.510 -0.161 0.000 1.024 126 N CA 1.862 54.794 53.050 -0.197 0.000 0.852 126 N CB -0.647 37.754 38.487 -0.144 0.000 1.003 126 N HN 0.518 nan 8.380 nan 0.000 0.424 127 L N 1.536 122.687 121.223 -0.119 0.000 2.046 127 L HA -0.133 4.254 4.340 0.079 0.000 0.208 127 L C 2.377 179.214 176.870 -0.055 0.000 1.077 127 L CA 1.754 56.546 54.840 -0.079 0.000 0.747 127 L CB -1.044 40.977 42.059 -0.063 0.000 0.896 127 L HN 0.235 nan 8.230 nan 0.000 0.432 128 S N -0.666 114.981 115.700 -0.088 0.000 2.399 128 S HA -0.216 4.301 4.470 0.079 0.000 0.231 128 S C 2.100 176.788 174.600 0.148 0.000 1.022 128 S CA 1.082 59.395 58.200 0.188 0.000 0.983 128 S CB -0.659 62.725 63.200 0.306 0.000 0.803 128 S HN 0.577 nan 8.310 nan 0.000 0.480 129 R N 0.595 120.961 120.500 -0.224 0.000 2.115 129 R HA 0.067 4.454 4.340 0.079 0.000 0.230 129 R C 2.677 178.893 176.300 -0.140 0.000 1.111 129 R CA 1.210 57.053 56.100 -0.429 0.000 0.976 129 R CB -0.239 29.581 30.300 -0.800 0.000 0.870 129 R HN 0.463 nan 8.270 nan 0.000 0.445 130 Q N 0.707 120.459 119.800 -0.080 0.000 2.049 130 Q HA -0.043 4.345 4.340 0.079 0.000 0.198 130 Q C 2.315 178.297 176.000 -0.031 0.000 0.971 130 Q CA 1.211 57.003 55.803 -0.019 0.000 0.833 130 Q CB -0.149 28.594 28.738 0.008 0.000 0.896 130 Q HN 0.372 nan 8.270 nan 0.000 0.434 131 L N -0.929 120.283 121.223 -0.017 0.000 2.056 131 L HA -0.151 4.237 4.340 0.079 0.000 0.207 131 L C 1.140 177.687 176.870 -0.538 0.000 1.078 131 L CA 1.162 55.902 54.840 -0.166 0.000 0.749 131 L CB -0.305 41.688 42.059 -0.109 0.000 0.901 131 L HN 0.200 nan 8.230 nan 0.000 0.433 132 Y N -1.233 119.005 120.300 -0.104 0.000 2.708 132 Y HA 0.201 4.793 4.550 0.071 0.000 0.287 132 Y C 0.092 175.999 175.900 0.013 0.000 1.145 132 Y CA -0.881 57.168 58.100 -0.085 0.000 1.249 132 Y CB -0.504 38.128 38.460 0.286 0.000 1.152 132 Y HN 0.152 nan 8.280 nan 0.000 0.532 133 H N -1.491 117.714 119.070 0.226 0.000 2.756 133 H HA -0.152 4.450 4.556 0.077 0.000 0.315 133 H C 1.135 176.657 175.328 0.324 0.000 1.210 133 H CA 0.638 56.778 56.048 0.153 0.000 1.150 133 H CB -1.545 28.232 29.762 0.026 0.000 1.463 133 H HN 0.645 nan 8.280 nan 0.000 0.427 134 G N 0.491 109.478 108.800 0.311 0.000 3.707 134 G HA2 0.318 4.326 3.960 0.079 0.000 0.286 134 G HA3 0.318 4.326 3.960 0.079 0.000 0.286 134 G C 0.572 175.478 174.900 0.009 0.000 1.112 134 G CA 0.508 45.766 45.100 0.262 0.000 0.861 134 G HN 0.600 nan 8.290 nan 0.000 0.534 135 T N -3.758 110.828 114.554 0.053 0.000 2.900 135 T HA 0.416 4.813 4.350 0.079 0.000 0.295 135 T C 1.065 175.819 174.700 0.091 0.000 1.044 135 T CA -0.505 61.611 62.100 0.027 0.000 0.995 135 T CB 2.061 70.911 68.868 -0.030 0.000 1.072 135 T HN -0.166 nan 8.240 nan 0.000 0.473 136 V N 1.464 121.432 119.914 0.089 0.000 2.295 136 V HA -0.127 4.041 4.120 0.079 0.000 0.246 136 V C 2.768 178.915 176.094 0.088 0.000 1.049 136 V CA 2.364 64.726 62.300 0.103 0.000 1.024 136 V CB -0.828 31.047 31.823 0.088 0.000 0.648 136 V HN 1.084 nan 8.190 nan 0.000 0.447 137 E N 0.184 120.420 120.200 0.060 0.000 2.072 137 E HA -0.155 4.243 4.350 0.079 0.000 0.191 137 E C 2.262 178.891 176.600 0.048 0.000 0.985 137 E CA 1.309 57.739 56.400 0.050 0.000 0.801 137 E CB -0.398 29.321 29.700 0.033 0.000 0.750 137 E HN 0.577 nan 8.360 nan 0.000 0.452 138 G N 0.567 109.395 108.800 0.046 0.000 2.394 138 G HA2 -0.210 3.797 3.960 0.079 0.000 0.215 138 G HA3 -0.210 3.797 3.960 0.079 0.000 0.215 138 G C 1.655 176.571 174.900 0.026 0.000 1.165 138 G CA 0.764 45.891 45.100 0.045 0.000 0.784 138 G HN 0.395 nan 8.290 nan 0.000 0.535 139 A N 1.270 124.114 122.820 0.040 0.000 1.933 139 A HA 0.230 4.598 4.320 0.079 0.000 0.218 139 A C 2.797 180.346 177.584 -0.058 0.000 1.175 139 A CA 2.246 54.243 52.037 -0.068 0.000 0.628 139 A CB -0.770 18.267 19.000 0.062 0.000 0.814 139 A HN 0.792 nan 8.150 nan 0.000 0.444 140 A N -0.199 122.688 122.820 0.113 0.000 1.940 140 A HA -0.180 4.187 4.320 0.079 0.000 0.219 140 A C 2.093 179.735 177.584 0.095 0.000 1.176 140 A CA 1.843 53.990 52.037 0.183 0.000 0.631 140 A CB -0.408 18.667 19.000 0.125 0.000 0.814 140 A HN 0.570 nan 8.150 nan 0.000 0.446 141 K N -0.462 119.955 120.400 0.028 0.000 2.097 141 K HA -0.038 4.329 4.320 0.079 0.000 0.205 141 K C 1.743 178.322 176.600 -0.035 0.000 1.050 141 K CA 1.134 57.428 56.287 0.011 0.000 0.938 141 K CB -0.235 32.275 32.500 0.016 0.000 0.718 141 K HN 0.408 nan 8.250 nan 0.000 0.442 142 I N 0.385 120.864 120.570 -0.152 0.000 2.179 142 I HA -0.256 3.961 4.170 0.079 0.000 0.242 142 I C 2.113 178.098 176.117 -0.219 0.000 1.088 142 I CA 1.708 62.838 61.300 -0.284 0.000 1.357 142 I CB -1.195 36.413 38.000 -0.653 0.000 1.051 142 I HN 0.109 nan 8.210 nan 0.000 0.409 143 Y N 1.423 121.671 120.300 -0.085 0.000 2.181 143 Y HA -0.153 4.445 4.550 0.080 0.000 0.288 143 Y C 2.751 178.634 175.900 -0.029 0.000 1.146 143 Y CA 1.341 59.405 58.100 -0.061 0.000 1.164 143 Y CB -1.119 37.304 38.460 -0.061 0.000 0.982 143 Y HN 0.138 nan 8.280 nan 0.000 0.515 144 A N -0.108 122.792 122.820 0.133 0.000 1.933 144 A HA -0.077 4.290 4.320 0.079 0.000 0.218 144 A C 2.398 180.014 177.584 0.054 0.000 1.175 144 A CA 1.769 53.854 52.037 0.080 0.000 0.628 144 A CB -1.099 17.937 19.000 0.061 0.000 0.814 144 A HN 0.386 nan 8.150 nan 0.000 0.444 145 A N -1.415 121.428 122.820 0.039 0.000 2.067 145 A HA 0.323 4.691 4.320 0.079 0.000 0.217 145 A C 1.235 178.843 177.584 0.040 0.000 1.156 145 A CA 0.791 52.848 52.037 0.034 0.000 0.683 145 A CB -0.222 18.797 19.000 0.032 0.000 0.808 145 A HN 0.462 nan 8.150 nan 0.000 0.455 146 M N 0.597 120.224 119.600 0.046 0.000 2.236 146 M HA 0.220 4.747 4.480 0.079 0.000 0.228 146 M C -2.146 174.207 176.300 0.089 0.000 0.906 146 M CA -1.508 53.826 55.300 0.057 0.000 0.761 146 M CB 1.826 34.450 32.600 0.041 0.000 1.439 146 M HN 0.020 nan 8.290 nan 0.000 0.394 147 P HA -0.123 nan 4.420 nan 0.000 0.228 147 P C 0.536 177.913 177.300 0.129 0.000 1.151 147 P CA 1.184 64.340 63.100 0.093 0.000 0.770 147 P CB 0.251 31.988 31.700 0.062 0.000 0.786 148 E N -0.229 120.051 120.200 0.134 0.000 2.502 148 E HA 0.122 4.520 4.350 0.079 0.000 0.194 148 E C 0.911 177.679 176.600 0.279 0.000 1.062 148 E CA -0.117 56.404 56.400 0.202 0.000 0.867 148 E CB -0.157 29.626 29.700 0.139 0.000 0.888 148 E HN 0.441 nan 8.360 nan 0.000 0.510 149 I N 1.587 122.263 120.570 0.177 0.000 2.428 149 I HA 0.067 4.285 4.170 0.079 0.000 0.289 149 I C 0.913 177.004 176.117 -0.042 0.000 1.019 149 I CA -0.559 60.783 61.300 0.071 0.000 1.351 149 I CB 0.917 38.983 38.000 0.109 0.000 1.412 149 I HN -0.293 nan 8.210 nan 0.000 0.513 150 K N 6.772 126.879 120.400 -0.488 0.000 2.472 150 K HA 0.026 4.393 4.320 0.079 0.000 0.280 150 K C -0.249 176.123 176.600 -0.381 0.000 1.028 150 K CA 0.036 55.927 56.287 -0.661 0.000 1.045 150 K CB 0.512 32.249 32.500 -1.271 0.000 0.902 150 K HN 0.558 nan 8.250 nan 0.000 0.478 151 Q N 3.104 122.692 119.800 -0.352 0.000 2.317 151 Q HA 0.145 4.533 4.340 0.079 0.000 0.229 151 Q C -0.386 175.286 176.000 -0.547 0.000 0.984 151 Q CA -0.448 55.029 55.803 -0.545 0.000 0.911 151 Q CB 0.898 29.413 28.738 -0.372 0.000 1.217 151 Q HN 0.416 nan 8.270 nan 0.000 0.501 152 K N 0.144 120.164 120.400 -0.633 0.000 2.436 152 K HA 0.114 4.481 4.320 0.079 0.000 0.275 152 K C 0.776 177.216 176.600 -0.266 0.000 0.999 152 K CA 0.845 56.887 56.287 -0.409 0.000 0.980 152 K CB 0.225 32.541 32.500 -0.307 0.000 0.919 152 K HN 0.950 nan 8.250 nan 0.000 0.484 153 G N 1.557 110.248 108.800 -0.182 0.000 2.225 153 G HA2 -0.315 3.692 3.960 0.079 0.000 0.254 153 G HA3 -0.315 3.692 3.960 0.079 0.000 0.254 153 G C -0.012 174.834 174.900 -0.090 0.000 0.988 153 G CA 0.327 45.367 45.100 -0.100 0.000 0.625 153 G HN 0.644 nan 8.290 nan 0.000 0.527 154 E N 1.325 121.438 120.200 -0.144 0.000 2.133 154 E HA 0.567 4.965 4.350 0.079 0.000 0.274 154 E C 0.786 177.316 176.600 -0.116 0.000 0.930 154 E CA 0.017 56.356 56.400 -0.102 0.000 0.770 154 E CB 0.852 30.486 29.700 -0.110 0.000 1.104 154 E HN 0.446 nan 8.360 nan 0.000 0.403 155 S N 3.314 119.000 115.700 -0.023 0.000 2.593 155 S HA 0.098 4.615 4.470 0.079 0.000 0.269 155 S C 0.822 175.466 174.600 0.073 0.000 1.334 155 S CA -0.538 57.682 58.200 0.034 0.000 1.015 155 S CB 0.509 63.747 63.200 0.064 0.000 0.912 155 S HN 0.566 nan 8.310 nan 0.000 0.541 156 F N 1.328 121.363 119.950 0.143 0.000 2.171 156 F HA -0.029 4.545 4.527 0.080 0.000 0.300 156 F C 2.307 178.206 175.800 0.166 0.000 1.090 156 F CA 1.841 59.908 58.000 0.113 0.000 1.293 156 F CB -0.840 38.141 39.000 -0.031 0.000 1.013 156 F HN 0.728 nan 8.300 nan 0.000 0.486 157 H N -0.997 118.195 119.070 0.203 0.000 2.353 157 H HA -0.055 4.549 4.556 0.080 0.000 0.300 157 H C 2.280 177.794 175.328 0.309 0.000 1.090 157 H CA 1.319 57.494 56.048 0.211 0.000 1.327 157 H CB -0.848 28.896 29.762 -0.030 0.000 1.383 157 H HN 0.212 nan 8.280 nan 0.000 0.508 158 A N 0.204 123.225 122.820 0.334 0.000 1.898 158 A HA -0.195 4.173 4.320 0.079 0.000 0.216 158 A C 2.199 179.923 177.584 0.233 0.000 1.181 158 A CA 1.433 53.623 52.037 0.256 0.000 0.620 158 A CB -1.057 18.038 19.000 0.157 0.000 0.819 158 A HN 0.542 nan 8.150 nan 0.000 0.442 159 Y N 0.305 120.664 120.300 0.098 0.000 2.128 159 Y HA -0.315 4.283 4.550 0.081 0.000 0.284 159 Y C 2.480 178.457 175.900 0.129 0.000 1.154 159 Y CA 1.915 60.051 58.100 0.060 0.000 1.149 159 Y CB -0.686 37.743 38.460 -0.051 0.000 0.976 159 Y HN 0.369 nan 8.280 nan 0.000 0.505 160 c N 0.488 119.256 118.600 0.281 0.000 2.457 160 c HA -0.119 4.498 4.570 0.079 0.000 0.278 160 c C 2.626 176.774 174.090 0.097 0.000 1.309 160 c CA 1.170 57.600 56.329 0.168 0.000 1.735 160 c CB -1.120 41.561 42.510 0.284 0.000 1.992 160 c HN 0.689 nan 8.230 nan 0.000 0.493 161 E N 1.538 121.889 120.200 0.253 0.000 2.058 161 E HA -0.302 4.096 4.350 0.079 0.000 0.194 161 E C 2.174 178.897 176.600 0.204 0.000 0.997 161 E CA 1.438 58.028 56.400 0.317 0.000 0.801 161 E CB -0.200 29.758 29.700 0.429 0.000 0.746 161 E HN 0.633 nan 8.360 nan 0.000 0.450 162 K N 0.149 120.593 120.400 0.073 0.000 2.147 162 K HA -0.165 4.203 4.320 0.079 0.000 0.205 162 K C 2.114 178.674 176.600 -0.066 0.000 1.049 162 K CA 1.394 57.680 56.287 -0.001 0.000 0.936 162 K CB 0.071 32.535 32.500 -0.061 0.000 0.722 162 K HN -0.014 nan 8.250 nan 0.000 0.446 163 R N -0.769 119.639 120.500 -0.153 0.000 2.210 163 R HA 0.149 4.536 4.340 0.079 0.000 0.203 163 R C 2.031 178.226 176.300 -0.175 0.000 1.010 163 R CA 0.771 56.764 56.100 -0.179 0.000 1.008 163 R CB 0.165 30.309 30.300 -0.260 0.000 0.923 163 R HN 0.194 nan 8.270 nan 0.000 0.469 164 A N 0.015 122.709 122.820 -0.209 0.000 1.930 164 A HA -0.027 4.341 4.320 0.079 0.000 0.215 164 A C 0.278 177.539 177.584 -0.539 0.000 1.176 164 A CA 0.471 52.231 52.037 -0.462 0.000 0.632 164 A CB 0.036 18.586 19.000 -0.750 0.000 0.819 164 A HN 0.247 nan 8.150 nan 0.000 0.445 165 W N 1.096 122.293 121.300 -0.172 0.000 2.351 165 W HA 0.382 5.090 4.660 0.080 0.000 0.320 165 W C 0.060 176.513 176.519 -0.109 0.000 0.947 165 W CA -0.493 56.764 57.345 -0.146 0.000 1.565 165 W CB 0.464 29.825 29.460 -0.165 0.000 1.409 165 W HN 0.513 nan 8.180 nan 0.000 0.399 166 K N 0.325 120.750 120.400 0.042 0.000 2.536 166 K HA 0.417 4.784 4.320 0.079 0.000 0.203 166 K C 0.716 177.319 176.600 0.005 0.000 1.063 166 K CA -0.199 56.095 56.287 0.012 0.000 1.063 166 K CB 0.833 33.314 32.500 -0.032 0.000 0.843 166 K HN 0.209 nan 8.250 nan 0.000 0.521 167 G N 0.734 109.547 108.800 0.021 0.000 3.039 167 G HA2 0.100 4.108 3.960 0.079 0.000 0.159 167 G HA3 0.100 4.108 3.960 0.079 0.000 0.159 167 G C 0.038 174.954 174.900 0.025 0.000 1.284 167 G CA -0.530 44.576 45.100 0.010 0.000 0.996 167 G HN 0.005 nan 8.290 nan 0.000 0.592 168 N N -0.236 118.476 118.700 0.020 0.000 2.300 168 N HA -0.019 4.768 4.740 0.079 0.000 0.179 168 N C 0.884 176.414 175.510 0.033 0.000 1.016 168 N CA 0.367 53.428 53.050 0.020 0.000 0.876 168 N CB 0.043 38.536 38.487 0.010 0.000 0.979 168 N HN 0.353 nan 8.380 nan 0.000 0.432 169 K N 2.227 122.662 120.400 0.058 0.000 2.416 169 K HA -0.024 4.344 4.320 0.079 0.000 0.283 169 K C 0.310 176.966 176.600 0.092 0.000 1.037 169 K CA -0.111 56.227 56.287 0.086 0.000 0.995 169 K CB 0.592 33.170 32.500 0.130 0.000 0.938 169 K HN 0.057 nan 8.250 nan 0.000 0.475 170 Q N 2.827 122.634 119.800 0.011 0.000 2.330 170 Q HA -0.051 4.337 4.340 0.079 0.000 0.279 170 Q C -0.554 175.275 176.000 -0.284 0.000 1.024 170 Q CA 0.150 55.903 55.803 -0.084 0.000 0.900 170 Q CB 0.821 29.511 28.738 -0.080 0.000 1.221 170 Q HN 0.681 nan 8.270 nan 0.000 0.396 171 S N 2.716 118.116 115.700 -0.500 0.000 2.552 171 S HA -0.050 4.467 4.470 0.079 0.000 0.289 171 S C 0.639 174.632 174.600 -1.012 0.000 1.304 171 S CA 0.130 57.562 58.200 -1.280 0.000 1.063 171 S CB 0.539 63.219 63.200 -0.867 0.000 0.848 171 S HN 0.757 nan 8.310 nan 0.000 0.499 172 E N 2.921 122.268 120.200 -1.422 0.000 2.338 172 E HA -0.088 4.310 4.350 0.079 0.000 0.197 172 E C 0.047 176.516 176.600 -0.218 0.000 1.007 172 E CA 0.801 56.852 56.400 -0.582 0.000 0.849 172 E CB 0.076 29.572 29.700 -0.341 0.000 0.774 172 E HN 0.772 nan 8.360 nan 0.000 0.506 173 W N 0.497 121.456 121.300 -0.568 0.000 3.102 173 W HA 0.248 4.954 4.660 0.077 0.000 0.401 173 W C 1.492 177.845 176.519 -0.276 0.000 1.070 173 W CA -1.094 56.055 57.345 -0.328 0.000 1.921 173 W CB -0.140 29.159 29.460 -0.269 0.000 1.118 173 W HN -0.048 nan 8.180 nan 0.000 0.647 174 K N 1.816 122.157 120.400 -0.098 0.000 2.074 174 K HA -0.212 4.156 4.320 0.079 0.000 0.209 174 K C 0.955 177.531 176.600 -0.041 0.000 1.048 174 K CA 1.907 58.145 56.287 -0.083 0.000 0.926 174 K CB -0.366 32.073 32.500 -0.102 0.000 0.713 174 K HN 0.153 nan 8.250 nan 0.000 0.444 175 N N -0.673 118.008 118.700 -0.032 0.000 2.322 175 N HA 0.193 4.981 4.740 0.079 0.000 0.194 175 N C -0.699 174.679 175.510 -0.221 0.000 1.126 175 N CA 0.209 53.245 53.050 -0.022 0.000 0.845 175 N CB 0.998 39.522 38.487 0.061 0.000 0.976 175 N HN 0.344 nan 8.380 nan 0.000 0.475 176 G N 1.004 109.582 108.800 -0.369 0.000 2.627 176 G HA2 -0.136 3.871 3.960 0.079 0.000 0.680 176 G HA3 -0.136 3.871 3.960 0.079 0.000 0.680 176 G C -1.130 173.438 174.900 -0.554 0.000 1.341 176 G CA -1.110 43.450 45.100 -0.899 0.000 0.835 176 G HN 0.212 nan 8.290 nan 0.000 0.643 177 R N 1.372 121.597 120.500 -0.459 0.000 2.489 177 R HA 0.481 4.869 4.340 0.079 0.000 0.287 177 R C 0.508 176.603 176.300 -0.341 0.000 1.053 177 R CA 0.048 55.735 56.100 -0.689 0.000 1.036 177 R CB 0.315 29.984 30.300 -1.052 0.000 0.966 177 R HN 0.553 nan 8.270 nan 0.000 0.432 178 R N 3.094 123.418 120.500 -0.293 0.000 3.076 178 R HA 0.169 4.556 4.340 0.079 0.000 0.239 178 R C -0.357 175.868 176.300 -0.125 0.000 1.392 178 R CA -0.700 55.382 56.100 -0.030 0.000 1.044 178 R CB 0.333 30.743 30.300 0.184 0.000 1.389 178 R HN 0.663 nan 8.270 nan 0.000 0.498 179 Y N 0.283 120.707 120.300 0.206 0.000 2.658 179 Y HA 0.257 4.854 4.550 0.078 0.000 0.276 179 Y C 0.770 176.829 175.900 0.264 0.000 1.167 179 Y CA -0.076 58.186 58.100 0.270 0.000 1.230 179 Y CB 0.355 38.918 38.460 0.172 0.000 1.144 179 Y HN 0.081 nan 8.280 nan 0.000 0.529 180 K N 1.821 122.437 120.400 0.361 0.000 2.447 180 K HA 0.150 4.517 4.320 0.079 0.000 0.281 180 K C -0.809 176.016 176.600 0.375 0.000 1.031 180 K CA 0.016 56.489 56.287 0.310 0.000 1.019 180 K CB 0.260 32.921 32.500 0.268 0.000 0.918 180 K HN 0.310 nan 8.250 nan 0.000 0.476 181 L N 5.513 126.920 121.223 0.307 0.000 2.264 181 L HA 0.176 4.564 4.340 0.079 0.000 0.287 181 L C 1.307 178.360 176.870 0.306 0.000 1.039 181 L CA -0.469 54.587 54.840 0.359 0.000 0.829 181 L CB 1.222 43.425 42.059 0.240 0.000 1.211 181 L HN 0.849 nan 8.230 nan 0.000 0.427 182 T N -2.673 112.074 114.554 0.322 0.000 2.990 182 T HA 0.119 4.516 4.350 0.079 0.000 0.250 182 T C 1.401 176.184 174.700 0.139 0.000 1.041 182 T CA 0.444 62.664 62.100 0.200 0.000 1.010 182 T CB 0.497 69.468 68.868 0.172 0.000 1.003 182 T HN 0.766 nan 8.240 nan 0.000 0.499 183 G N 2.267 111.156 108.800 0.148 0.000 2.187 183 G HA2 -0.294 3.714 3.960 0.079 0.000 0.261 183 G HA3 -0.294 3.714 3.960 0.079 0.000 0.261 183 G C 0.264 175.043 174.900 -0.202 0.000 1.000 183 G CA 0.522 45.572 45.100 -0.083 0.000 0.718 183 G HN 1.319 nan 8.290 nan 0.000 0.519 184 S N -0.121 115.484 115.700 -0.158 0.000 2.585 184 S HA 0.565 5.082 4.470 0.079 0.000 0.273 184 S C -0.341 174.095 174.600 -0.274 0.000 1.339 184 S CA -0.483 57.629 58.200 -0.147 0.000 1.028 184 S CB 2.066 65.239 63.200 -0.044 0.000 0.906 184 S HN 0.075 nan 8.310 nan 0.000 0.528 185 P HA -0.066 nan 4.420 nan 0.000 0.218 185 P C 0.842 177.903 177.300 -0.399 0.000 1.149 185 P CA 1.167 64.098 63.100 -0.282 0.000 0.817 185 P CB 0.011 31.583 31.700 -0.212 0.000 0.785 186 E N -0.200 119.696 120.200 -0.507 0.000 2.047 186 E HA -0.127 4.270 4.350 0.079 0.000 0.191 186 E C 1.994 177.976 176.600 -1.030 0.000 0.987 186 E CA 0.650 56.487 56.400 -0.937 0.000 0.799 186 E CB -1.192 27.621 29.700 -1.479 0.000 0.752 186 E HN 0.091 nan 8.360 nan 0.000 0.449 187 L N 1.308 122.145 121.223 -0.643 0.000 2.046 187 L HA -0.168 4.220 4.340 0.079 0.000 0.208 187 L C 1.614 178.275 176.870 -0.347 0.000 1.077 187 L CA 1.874 56.498 54.840 -0.360 0.000 0.747 187 L CB -0.195 41.852 42.059 -0.020 0.000 0.896 187 L HN -0.044 nan 8.230 nan 0.000 0.432 188 K N -0.686 119.424 120.400 -0.483 0.000 2.057 188 K HA -0.206 4.161 4.320 0.079 0.000 0.207 188 K C 1.909 178.360 176.600 -0.249 0.000 1.049 188 K CA 1.392 57.437 56.287 -0.404 0.000 0.931 188 K CB -0.412 31.823 32.500 -0.442 0.000 0.714 188 K HN 0.417 nan 8.250 nan 0.000 0.440 189 D N 1.099 121.310 120.400 -0.314 0.000 2.087 189 D HA -0.165 4.522 4.640 0.079 0.000 0.192 189 D C 1.825 177.995 176.300 -0.217 0.000 0.993 189 D CA 1.819 55.660 54.000 -0.265 0.000 0.828 189 D CB -0.130 40.462 40.800 -0.348 0.000 0.968 189 D HN 0.127 nan 8.370 nan 0.000 0.448 190 A N 0.908 123.540 122.820 -0.312 0.000 1.892 190 A HA -0.164 4.203 4.320 0.079 0.000 0.218 190 A C 2.455 180.046 177.584 0.012 0.000 1.188 190 A CA 1.603 53.545 52.037 -0.157 0.000 0.631 190 A CB -0.709 18.131 19.000 -0.267 0.000 0.822 190 A HN 0.382 nan 8.150 nan 0.000 0.447 191 I N 0.078 120.639 120.570 -0.015 0.000 2.315 191 I HA -0.182 4.035 4.170 0.079 0.000 0.248 191 I C 2.106 178.196 176.117 -0.045 0.000 1.117 191 I CA 2.008 63.296 61.300 -0.020 0.000 1.404 191 I CB -1.455 36.455 38.000 -0.151 0.000 1.071 191 I HN 0.454 nan 8.210 nan 0.000 0.419 192 D N 0.261 120.627 120.400 -0.057 0.000 2.097 192 D HA -0.225 4.462 4.640 0.079 0.000 0.195 192 D C 2.501 178.826 176.300 0.042 0.000 0.989 192 D CA 1.494 55.488 54.000 -0.010 0.000 0.827 192 D CB 0.004 40.788 40.800 -0.026 0.000 0.966 192 D HN 0.342 nan 8.370 nan 0.000 0.456 193 c N -0.273 118.342 118.600 0.026 0.000 2.413 193 c HA -0.073 4.545 4.570 0.079 0.000 0.276 193 c C 2.683 176.771 174.090 -0.003 0.000 1.248 193 c CA 0.552 56.910 56.329 0.048 0.000 1.742 193 c CB -1.410 41.162 42.510 0.103 0.000 2.017 193 c HN 0.432 nan 8.230 nan 0.000 0.481 194 I N -0.308 120.287 120.570 0.041 0.000 2.202 194 I HA -0.092 4.125 4.170 0.079 0.000 0.242 194 I C 2.338 178.408 176.117 -0.079 0.000 1.091 194 I CA 1.507 62.764 61.300 -0.072 0.000 1.368 194 I CB -0.602 37.353 38.000 -0.075 0.000 1.058 194 I HN 0.193 nan 8.210 nan 0.000 0.410 195 F N 1.368 121.251 119.950 -0.112 0.000 2.161 195 F HA -0.176 4.397 4.527 0.077 0.000 0.300 195 F C 2.661 178.365 175.800 -0.159 0.000 1.089 195 F CA 1.403 59.370 58.000 -0.056 0.000 1.282 195 F CB -0.687 38.421 39.000 0.180 0.000 1.010 195 F HN -0.054 nan 8.300 nan 0.000 0.485 196 R N -0.633 119.861 120.500 -0.010 0.000 2.075 196 R HA -0.062 4.325 4.340 0.079 0.000 0.232 196 R C 2.573 178.611 176.300 -0.437 0.000 1.126 196 R CA 1.132 57.142 56.100 -0.151 0.000 0.963 196 R CB -1.144 29.094 30.300 -0.103 0.000 0.858 196 R HN 0.359 nan 8.270 nan 0.000 0.435 197 G N 1.029 109.351 108.800 -0.797 0.000 2.432 197 G HA2 -0.185 3.823 3.960 0.079 0.000 0.219 197 G HA3 -0.185 3.823 3.960 0.079 0.000 0.219 197 G C 1.316 175.621 174.900 -0.992 0.000 1.135 197 G CA 0.383 44.442 45.100 -1.735 0.000 0.767 197 G HN 0.149 nan 8.290 nan 0.000 0.550 198 L N -1.185 119.598 121.223 -0.733 0.000 2.591 198 L HA 0.262 4.649 4.340 0.079 0.000 0.228 198 L C 1.341 178.036 176.870 -0.292 0.000 1.133 198 L CA -0.191 54.245 54.840 -0.673 0.000 0.880 198 L CB 0.105 41.425 42.059 -1.232 0.000 1.033 198 L HN 0.064 nan 8.230 nan 0.000 0.450 199 R N -2.355 117.985 120.500 -0.266 0.000 3.878 199 R HA -0.245 4.143 4.340 0.079 0.000 0.330 199 R C 0.800 177.172 176.300 0.120 0.000 1.186 199 R CA 0.514 56.562 56.100 -0.087 0.000 0.885 199 R CB -2.736 27.520 30.300 -0.073 0.000 1.377 199 R HN 0.234 nan 8.270 nan 0.000 0.523 200 Y N -0.916 119.326 120.300 -0.097 0.000 2.274 200 Y HA 0.070 4.665 4.550 0.076 0.000 0.290 200 Y C 1.185 177.068 175.900 -0.028 0.000 1.145 200 Y CA 1.128 59.158 58.100 -0.117 0.000 1.203 200 Y CB 0.119 38.343 38.460 -0.394 0.000 0.984 200 Y HN 0.152 nan 8.280 nan 0.000 0.533 201 M N -0.370 119.342 119.600 0.188 0.000 2.531 201 M HA 0.297 4.825 4.480 0.079 0.000 0.286 201 M C -1.153 175.188 176.300 0.068 0.000 1.232 201 M CA -0.813 54.574 55.300 0.144 0.000 0.877 201 M CB 3.064 35.806 32.600 0.236 0.000 1.726 201 M HN -0.042 nan 8.290 nan 0.000 0.463 202 D N -0.760 119.669 120.400 0.049 0.000 2.958 202 D HA 0.282 4.970 4.640 0.079 0.000 0.306 202 D C -0.222 176.094 176.300 0.027 0.000 1.226 202 D CA -0.413 53.597 54.000 0.017 0.000 1.032 202 D CB 0.177 40.975 40.800 -0.003 0.000 1.400 202 D HN 0.415 nan 8.370 nan 0.000 0.587 203 D N -0.832 119.576 120.400 0.014 0.000 2.351 203 D HA -0.057 4.630 4.640 0.079 0.000 0.216 203 D C 1.511 177.826 176.300 0.024 0.000 0.968 203 D CA 1.833 55.843 54.000 0.016 0.000 0.899 203 D CB -0.277 40.526 40.800 0.006 0.000 0.907 203 D HN 0.579 nan 8.370 nan 0.000 0.514 204 T N -3.355 111.215 114.554 0.026 0.000 3.086 204 T HA 0.458 4.856 4.350 0.079 0.000 0.250 204 T C 1.067 175.788 174.700 0.036 0.000 1.074 204 T CA 0.429 62.545 62.100 0.028 0.000 0.988 204 T CB 0.746 69.628 68.868 0.023 0.000 0.988 204 T HN 0.229 nan 8.240 nan 0.000 0.530 205 G N 1.350 110.180 108.800 0.049 0.000 2.418 205 G HA2 0.028 4.035 3.960 0.079 0.000 0.206 205 G HA3 0.028 4.035 3.960 0.079 0.000 0.206 205 G C -0.924 174.012 174.900 0.060 0.000 1.202 205 G CA -0.498 44.643 45.100 0.068 0.000 1.061 205 G HN 0.689 nan 8.290 nan 0.000 0.563 206 L N 1.067 122.310 121.223 0.033 0.000 2.416 206 L HA 0.629 5.017 4.340 0.079 0.000 0.272 206 L C 0.179 177.019 176.870 -0.050 0.000 1.161 206 L CA -0.204 54.605 54.840 -0.052 0.000 0.845 206 L CB 0.578 42.505 42.059 -0.219 0.000 1.119 206 L HN 0.449 nan 8.230 nan 0.000 0.464 207 K N 5.234 125.603 120.400 -0.051 0.000 2.423 207 K HA 0.206 4.574 4.320 0.079 0.000 0.234 207 K C 0.884 177.427 176.600 -0.094 0.000 1.051 207 K CA -0.305 55.959 56.287 -0.039 0.000 1.021 207 K CB 1.179 33.690 32.500 0.017 0.000 1.474 207 K HN 0.563 nan 8.250 nan 0.000 0.474 208 V N 0.971 120.817 119.914 -0.114 0.000 2.332 208 V HA -0.278 3.889 4.120 0.079 0.000 0.248 208 V C 1.317 177.348 176.094 -0.105 0.000 1.055 208 V CA 1.851 64.065 62.300 -0.143 0.000 1.038 208 V CB -0.202 31.550 31.823 -0.120 0.000 0.651 208 V HN 0.542 nan 8.190 nan 0.000 0.450 209 D N -0.491 119.875 120.400 -0.056 0.000 2.218 209 D HA -0.160 4.527 4.640 0.079 0.000 0.204 209 D C 2.176 178.478 176.300 0.002 0.000 0.976 209 D CA 1.197 55.182 54.000 -0.024 0.000 0.853 209 D CB -0.091 40.707 40.800 -0.004 0.000 0.939 209 D HN 0.531 nan 8.370 nan 0.000 0.481 210 E N 0.185 120.391 120.200 0.009 0.000 2.112 210 E HA -0.012 4.385 4.350 0.079 0.000 0.190 210 E C 2.060 178.690 176.600 0.049 0.000 0.979 210 E CA 0.451 56.901 56.400 0.083 0.000 0.814 210 E CB -0.089 29.712 29.700 0.169 0.000 0.762 210 E HN 0.249 nan 8.360 nan 0.000 0.460 211 I N -0.373 120.091 120.570 -0.177 0.000 2.252 211 I HA -0.228 3.990 4.170 0.079 0.000 0.245 211 I C 2.105 178.285 176.117 0.104 0.000 1.102 211 I CA 0.611 61.745 61.300 -0.276 0.000 1.385 211 I CB -0.228 37.472 38.000 -0.499 0.000 1.064 211 I HN 0.029 nan 8.210 nan 0.000 0.414 212 V N 0.996 120.927 119.914 0.028 0.000 2.332 212 V HA -0.328 3.840 4.120 0.079 0.000 0.248 212 V C 2.656 178.842 176.094 0.153 0.000 1.055 212 V CA 2.060 64.400 62.300 0.066 0.000 1.038 212 V CB -0.836 30.970 31.823 -0.029 0.000 0.651 212 V HN 0.432 nan 8.190 nan 0.000 0.450 213 R N -0.050 120.517 120.500 0.113 0.000 2.117 213 R HA -0.222 4.166 4.340 0.079 0.000 0.243 213 R C 1.979 178.358 176.300 0.132 0.000 1.143 213 R CA 2.148 58.310 56.100 0.105 0.000 0.968 213 R CB -0.331 30.019 30.300 0.084 0.000 0.863 213 R HN 0.503 nan 8.270 nan 0.000 0.444 214 D N -0.561 119.954 120.400 0.192 0.000 2.178 214 D HA -0.130 4.558 4.640 0.079 0.000 0.202 214 D C 1.516 177.862 176.300 0.077 0.000 0.974 214 D CA 1.042 55.135 54.000 0.155 0.000 0.841 214 D CB -0.144 40.822 40.800 0.276 0.000 0.953 214 D HN 0.207 nan 8.370 nan 0.000 0.478 215 F N 0.997 120.985 119.950 0.064 0.000 2.206 215 F HA -0.051 4.522 4.527 0.077 0.000 0.298 215 F C 2.152 177.946 175.800 -0.011 0.000 1.090 215 F CA 0.608 58.623 58.000 0.025 0.000 1.323 215 F CB -0.363 38.649 39.000 0.019 0.000 1.028 215 F HN -0.092 nan 8.300 nan 0.000 0.492 216 N N 0.452 119.261 118.700 0.181 0.000 2.166 216 N HA -0.136 4.651 4.740 0.079 0.000 0.186 216 N C 1.943 177.492 175.510 0.064 0.000 1.019 216 N CA 1.059 54.166 53.050 0.095 0.000 0.856 216 N CB -0.642 37.890 38.487 0.075 0.000 0.993 216 N HN 0.271 nan 8.380 nan 0.000 0.426 217 L N 0.896 122.161 121.223 0.070 0.000 2.362 217 L HA 0.005 4.393 4.340 0.079 0.000 0.219 217 L C 1.488 178.349 176.870 -0.015 0.000 1.134 217 L CA 0.583 55.486 54.840 0.105 0.000 0.807 217 L CB -0.275 41.890 42.059 0.176 0.000 0.927 217 L HN 0.217 nan 8.230 nan 0.000 0.447 218 I N -3.787 116.656 120.570 -0.211 0.000 3.891 218 I HA 0.208 4.426 4.170 0.079 0.000 0.331 218 I C -0.049 175.968 176.117 -0.167 0.000 1.406 218 I CA -0.241 60.708 61.300 -0.586 0.000 1.139 218 I CB -0.122 37.352 38.000 -0.877 0.000 1.056 218 I HN 0.110 nan 8.210 nan 0.000 0.399 219 N N 2.167 120.850 118.700 -0.028 0.000 2.754 219 N HA -0.145 4.642 4.740 0.079 0.000 0.248 219 N C -0.341 175.181 175.510 0.019 0.000 1.093 219 N CA 0.638 53.705 53.050 0.028 0.000 0.699 219 N CB -0.938 37.588 38.487 0.066 0.000 1.016 219 N HN 0.551 nan 8.380 nan 0.000 0.552 220 K N -0.043 120.373 120.400 0.026 0.000 3.167 220 K HA 0.229 4.597 4.320 0.079 0.000 0.208 220 K C 1.216 177.842 176.600 0.044 0.000 1.159 220 K CA 0.062 56.364 56.287 0.024 0.000 1.018 220 K CB 0.293 32.821 32.500 0.046 0.000 0.927 220 K HN 0.319 nan 8.250 nan 0.000 0.476 221 S N 0.586 116.302 115.700 0.027 0.000 2.419 221 S HA -0.189 4.328 4.470 0.079 0.000 0.235 221 S C 1.577 176.167 174.600 -0.016 0.000 1.019 221 S CA 1.127 59.336 58.200 0.014 0.000 0.982 221 S CB -0.092 63.115 63.200 0.011 0.000 0.789 221 S HN 0.483 nan 8.310 nan 0.000 0.490 222 E N 2.038 122.222 120.200 -0.027 0.000 2.338 222 E HA -0.065 4.333 4.350 0.079 0.000 0.197 222 E C 1.719 178.278 176.600 -0.067 0.000 1.007 222 E CA 0.635 57.010 56.400 -0.042 0.000 0.849 222 E CB -0.558 29.118 29.700 -0.039 0.000 0.774 222 E HN 0.615 nan 8.360 nan 0.000 0.506 223 L N 0.843 122.015 121.223 -0.084 0.000 2.591 223 L HA 0.077 4.465 4.340 0.079 0.000 0.228 223 L C 2.506 179.258 176.870 -0.198 0.000 1.133 223 L CA 0.400 55.156 54.840 -0.140 0.000 0.880 223 L CB -0.341 41.627 42.059 -0.151 0.000 1.033 223 L HN 0.155 nan 8.230 nan 0.000 0.450 224 E N 1.688 121.801 120.200 -0.146 0.000 2.065 224 E HA -0.246 4.152 4.350 0.079 0.000 0.201 224 E C -0.659 175.846 176.600 -0.159 0.000 1.016 224 E CA 1.883 58.189 56.400 -0.157 0.000 0.818 224 E CB -0.546 29.102 29.700 -0.088 0.000 0.749 224 E HN 0.285 nan 8.360 nan 0.000 0.453 225 P HA -0.144 nan 4.420 nan 0.000 0.218 225 P C 0.850 178.079 177.300 -0.119 0.000 1.148 225 P CA 1.233 64.272 63.100 -0.100 0.000 0.822 225 P CB 0.002 31.658 31.700 -0.072 0.000 0.784 226 E N -0.536 119.580 120.200 -0.141 0.000 2.072 226 E HA -0.072 4.325 4.350 0.079 0.000 0.190 226 E C 2.163 178.641 176.600 -0.204 0.000 0.982 226 E CA 0.769 57.083 56.400 -0.144 0.000 0.803 226 E CB -1.198 28.425 29.700 -0.128 0.000 0.755 226 E HN 0.082 nan 8.360 nan 0.000 0.453 227 V N 1.635 121.356 119.914 -0.323 0.000 2.287 227 V HA -0.270 3.898 4.120 0.079 0.000 0.248 227 V C 2.427 178.369 176.094 -0.253 0.000 1.053 227 V CA 1.933 63.981 62.300 -0.420 0.000 1.027 227 V CB -0.477 30.937 31.823 -0.681 0.000 0.646 227 V HN 0.195 nan 8.190 nan 0.000 0.447 228 R N -0.058 120.324 120.500 -0.197 0.000 2.081 228 R HA -0.134 4.254 4.340 0.079 0.000 0.235 228 R C 2.588 178.827 176.300 -0.101 0.000 1.131 228 R CA 1.755 57.774 56.100 -0.136 0.000 0.960 228 R CB -0.529 29.707 30.300 -0.107 0.000 0.856 228 R HN 0.462 nan 8.270 nan 0.000 0.436 229 S N 0.329 115.971 115.700 -0.097 0.000 2.368 229 S HA -0.087 4.430 4.470 0.079 0.000 0.224 229 S C 2.105 176.669 174.600 -0.060 0.000 1.029 229 S CA 1.097 59.256 58.200 -0.068 0.000 0.988 229 S CB -0.093 63.069 63.200 -0.063 0.000 0.838 229 S HN 0.074 nan 8.310 nan 0.000 0.462 230 V N 2.100 121.965 119.914 -0.083 0.000 2.343 230 V HA -0.138 4.030 4.120 0.079 0.000 0.247 230 V C 2.136 178.211 176.094 -0.032 0.000 1.051 230 V CA 1.474 63.733 62.300 -0.068 0.000 1.036 230 V CB -0.678 31.085 31.823 -0.100 0.000 0.654 230 V HN 0.413 nan 8.190 nan 0.000 0.451 231 L N 0.022 121.219 121.223 -0.044 0.000 2.056 231 L HA -0.116 4.272 4.340 0.079 0.000 0.207 231 L C 2.708 179.622 176.870 0.074 0.000 1.078 231 L CA 1.500 56.354 54.840 0.022 0.000 0.749 231 L CB -0.784 41.212 42.059 -0.104 0.000 0.901 231 L HN 0.345 nan 8.230 nan 0.000 0.433 232 A N -0.826 122.001 122.820 0.011 0.000 1.933 232 A HA -0.153 4.215 4.320 0.079 0.000 0.218 232 A C 2.387 179.990 177.584 0.031 0.000 1.175 232 A CA 1.956 54.005 52.037 0.020 0.000 0.628 232 A CB -0.429 18.564 19.000 -0.011 0.000 0.814 232 A HN 0.372 nan 8.150 nan 0.000 0.444 233 S N -1.680 114.029 115.700 0.015 0.000 2.558 233 S HA 0.022 4.540 4.470 0.079 0.000 0.217 233 S C 0.676 175.278 174.600 0.004 0.000 0.975 233 S CA -0.115 58.087 58.200 0.003 0.000 0.912 233 S CB -0.688 62.505 63.200 -0.013 0.000 0.776 233 S HN 0.573 nan 8.310 nan 0.000 0.526 234 c N 4.830 123.448 118.600 0.031 0.000 2.627 234 c HA 0.263 4.880 4.570 0.079 0.000 0.404 234 c C 0.669 174.733 174.090 -0.043 0.000 1.340 234 c CA -0.914 55.412 56.329 -0.004 0.000 1.758 234 c CB -1.292 41.251 42.510 0.055 0.000 2.501 234 c HN 0.538 nan 8.230 nan 0.000 0.588 235 K N 5.956 126.313 120.400 -0.070 0.000 2.249 235 K HA 0.634 5.001 4.320 0.079 0.000 0.280 235 K C 0.171 176.687 176.600 -0.140 0.000 1.033 235 K CA 0.484 56.725 56.287 -0.076 0.000 0.946 235 K CB 0.718 33.189 32.500 -0.050 0.000 1.005 235 K HN 1.363 nan 8.250 nan 0.000 0.469 236 G N 0.884 109.601 108.800 -0.139 0.000 2.650 236 G HA2 -0.128 3.880 3.960 0.079 0.000 0.686 236 G HA3 -0.128 3.880 3.960 0.079 0.000 0.686 236 G C -0.267 174.436 174.900 -0.328 0.000 1.205 236 G CA -0.346 44.638 45.100 -0.194 0.000 0.781 236 G HN 0.486 nan 8.290 nan 0.000 0.648 237 S N 0.401 115.960 115.700 -0.235 0.000 2.819 237 S HA 0.244 4.761 4.470 0.079 0.000 0.249 237 S C 0.587 175.158 174.600 -0.048 0.000 1.030 237 S CA 0.040 58.159 58.200 -0.134 0.000 1.052 237 S CB 0.295 63.525 63.200 0.051 0.000 1.017 237 S HN 0.614 nan 8.310 nan 0.000 0.576 238 E N 0.872 120.981 120.200 -0.151 0.000 2.319 238 E HA 0.488 4.886 4.350 0.079 0.000 0.268 238 E C 1.130 177.714 176.600 -0.028 0.000 1.050 238 E CA -0.087 56.292 56.400 -0.034 0.000 0.878 238 E CB 0.848 30.533 29.700 -0.025 0.000 1.066 238 E HN 0.209 nan 8.360 nan 0.000 0.406 239 A N 2.536 125.380 122.820 0.040 0.000 1.903 239 A HA -0.284 4.083 4.320 0.079 0.000 0.219 239 A C 1.964 179.331 177.584 -0.362 0.000 1.191 239 A CA 1.792 53.722 52.037 -0.178 0.000 0.638 239 A CB -0.795 18.019 19.000 -0.310 0.000 0.823 239 A HN 0.815 nan 8.150 nan 0.000 0.451 240 Y N 1.292 121.430 120.300 -0.270 0.000 2.207 240 Y HA -0.235 4.362 4.550 0.078 0.000 0.287 240 Y C 1.955 177.822 175.900 -0.054 0.000 1.156 240 Y CA 1.937 59.961 58.100 -0.128 0.000 1.182 240 Y CB -0.208 38.209 38.460 -0.072 0.000 0.979 240 Y HN 0.411 nan 8.280 nan 0.000 0.521 241 D N -0.831 119.464 120.400 -0.175 0.000 2.097 241 D HA -0.248 4.440 4.640 0.079 0.000 0.195 241 D C 2.088 178.199 176.300 -0.314 0.000 0.989 241 D CA 1.981 55.798 54.000 -0.305 0.000 0.827 241 D CB -0.827 39.746 40.800 -0.379 0.000 0.966 241 D HN 0.482 nan 8.370 nan 0.000 0.456 242 Y N -0.277 119.979 120.300 -0.073 0.000 2.181 242 Y HA -0.252 4.346 4.550 0.080 0.000 0.288 242 Y C 2.446 178.322 175.900 -0.040 0.000 1.146 242 Y CA 0.876 58.971 58.100 -0.007 0.000 1.164 242 Y CB -0.476 38.093 38.460 0.182 0.000 0.982 242 Y HN -0.005 nan 8.280 nan 0.000 0.515 243 Y N 0.394 120.651 120.300 -0.071 0.000 2.128 243 Y HA -0.285 4.313 4.550 0.079 0.000 0.284 243 Y C 2.343 178.114 175.900 -0.216 0.000 1.154 243 Y CA 1.464 59.493 58.100 -0.117 0.000 1.149 243 Y CB -0.809 37.549 38.460 -0.169 0.000 0.976 243 Y HN -0.099 nan 8.280 nan 0.000 0.505 244 V N -0.870 118.802 119.914 -0.405 0.000 2.287 244 V HA -0.394 3.774 4.120 0.079 0.000 0.248 244 V C 2.662 178.590 176.094 -0.277 0.000 1.053 244 V CA 1.948 63.995 62.300 -0.421 0.000 1.027 244 V CB -1.134 30.427 31.823 -0.437 0.000 0.646 244 V HN 0.659 nan 8.190 nan 0.000 0.447 245 c N -0.445 118.029 118.600 -0.210 0.000 2.413 245 c HA -0.142 4.476 4.570 0.079 0.000 0.276 245 c C 2.624 176.608 174.090 -0.176 0.000 1.248 245 c CA 1.004 57.246 56.329 -0.145 0.000 1.742 245 c CB -1.132 41.334 42.510 -0.074 0.000 2.017 245 c HN 0.526 nan 8.230 nan 0.000 0.481 246 L N 0.111 121.167 121.223 -0.277 0.000 2.027 246 L HA -0.115 4.272 4.340 0.079 0.000 0.206 246 L C 2.591 179.294 176.870 -0.279 0.000 1.074 246 L CA 1.225 55.828 54.840 -0.395 0.000 0.745 246 L CB -0.698 40.781 42.059 -0.966 0.000 0.898 246 L HN 0.170 nan 8.230 nan 0.000 0.433 247 V N -0.090 119.636 119.914 -0.313 0.000 2.407 247 V HA -0.225 3.942 4.120 0.079 0.000 0.248 247 V C 1.726 177.761 176.094 -0.099 0.000 1.055 247 V CA 1.602 63.809 62.300 -0.154 0.000 1.049 247 V CB -0.578 31.096 31.823 -0.248 0.000 0.662 247 V HN 0.480 nan 8.190 nan 0.000 0.455 248 N N 0.181 118.810 118.700 -0.117 0.000 2.398 248 N HA 0.033 4.821 4.740 0.079 0.000 0.188 248 N C 0.845 176.325 175.510 -0.050 0.000 1.122 248 N CA 0.494 53.503 53.050 -0.069 0.000 0.866 248 N CB 0.087 38.534 38.487 -0.067 0.000 0.970 248 N HN 0.650 nan 8.380 nan 0.000 0.462 249 S N -0.465 115.203 115.700 -0.053 0.000 2.681 249 S HA 0.328 4.846 4.470 0.079 0.000 0.270 249 S C 1.167 175.766 174.600 -0.003 0.000 1.209 249 S CA -0.633 57.547 58.200 -0.032 0.000 0.988 249 S CB 1.578 64.752 63.200 -0.044 0.000 1.006 249 S HN 0.019 nan 8.310 nan 0.000 0.558 250 R N -0.251 120.254 120.500 0.008 0.000 2.285 250 R HA 0.145 4.533 4.340 0.079 0.000 0.213 250 R C 1.322 177.673 176.300 0.086 0.000 1.068 250 R CA 0.686 56.806 56.100 0.033 0.000 1.004 250 R CB -0.745 29.571 30.300 0.027 0.000 0.873 250 R HN 0.585 nan 8.270 nan 0.000 0.467 251 L N 0.642 121.926 121.223 0.102 0.000 2.599 251 L HA -0.008 4.379 4.340 0.079 0.000 0.230 251 L C 2.288 179.295 176.870 0.228 0.000 1.141 251 L CA 0.332 55.311 54.840 0.231 0.000 0.877 251 L CB -0.335 41.852 42.059 0.212 0.000 1.009 251 L HN 0.127 nan 8.230 nan 0.000 0.447 252 K N 0.895 121.353 120.400 0.096 0.000 2.044 252 K HA -0.377 3.991 4.320 0.079 0.000 0.224 252 K C 2.116 178.702 176.600 -0.024 0.000 1.056 252 K CA 2.605 58.914 56.287 0.037 0.000 0.962 252 K CB -0.088 32.396 32.500 -0.027 0.000 0.730 252 K HN 0.182 nan 8.250 nan 0.000 0.453 253 Q N -0.179 119.542 119.800 -0.132 0.000 2.119 253 Q HA -0.140 4.248 4.340 0.079 0.000 0.201 253 Q C 1.986 177.847 176.000 -0.233 0.000 0.972 253 Q CA 1.729 57.388 55.803 -0.241 0.000 0.847 253 Q CB -0.142 28.407 28.738 -0.315 0.000 0.903 253 Q HN 0.537 nan 8.270 nan 0.000 0.433 254 H N -1.071 118.033 119.070 0.058 0.000 2.389 254 H HA -0.104 4.499 4.556 0.079 0.000 0.299 254 H C 1.746 177.020 175.328 -0.089 0.000 1.081 254 H CA 1.369 57.447 56.048 0.051 0.000 1.345 254 H CB -0.543 29.361 29.762 0.237 0.000 1.393 254 H HN 0.330 nan 8.280 nan 0.000 0.520 255 F N 2.549 122.532 119.950 0.054 0.000 2.102 255 F HA -0.161 4.413 4.527 0.078 0.000 0.298 255 F C 2.191 177.939 175.800 -0.086 0.000 1.105 255 F CA 1.355 59.317 58.000 -0.062 0.000 1.239 255 F CB -0.132 38.951 39.000 0.138 0.000 0.991 255 F HN -0.088 nan 8.300 nan 0.000 0.474 256 K N 0.056 120.215 120.400 -0.402 0.000 2.032 256 K HA -0.210 4.157 4.320 0.079 0.000 0.209 256 K C 1.807 178.274 176.600 -0.222 0.000 1.048 256 K CA 1.660 57.628 56.287 -0.533 0.000 0.927 256 K CB -0.403 31.703 32.500 -0.657 0.000 0.712 256 K HN 0.272 nan 8.250 nan 0.000 0.441 257 N N 0.835 119.428 118.700 -0.178 0.000 2.120 257 N HA -0.130 4.657 4.740 0.079 0.000 0.188 257 N C 1.726 177.159 175.510 -0.128 0.000 1.024 257 N CA 1.418 54.413 53.050 -0.090 0.000 0.852 257 N CB -0.387 38.069 38.487 -0.051 0.000 1.003 257 N HN 0.206 nan 8.380 nan 0.000 0.424 258 A N 0.296 122.953 122.820 -0.271 0.000 1.898 258 A HA -0.089 4.278 4.320 0.079 0.000 0.216 258 A C 2.085 179.681 177.584 0.019 0.000 1.181 258 A CA 0.855 52.745 52.037 -0.245 0.000 0.620 258 A CB -0.836 17.791 19.000 -0.622 0.000 0.819 258 A HN 0.233 nan 8.150 nan 0.000 0.442 259 F N 1.144 120.928 119.950 -0.278 0.000 2.206 259 F HA -0.090 4.483 4.527 0.077 0.000 0.298 259 F C 1.706 177.499 175.800 -0.011 0.000 1.090 259 F CA 1.612 59.545 58.000 -0.112 0.000 1.323 259 F CB -0.177 38.578 39.000 -0.409 0.000 1.028 259 F HN 0.236 nan 8.300 nan 0.000 0.492 260 D N -0.435 120.002 120.400 0.061 0.000 2.117 260 D HA -0.203 4.485 4.640 0.079 0.000 0.198 260 D C 2.156 178.471 176.300 0.024 0.000 0.982 260 D CA 1.089 55.067 54.000 -0.036 0.000 0.828 260 D CB -0.728 40.099 40.800 0.045 0.000 0.967 260 D HN 0.258 nan 8.370 nan 0.000 0.464 261 F N 1.080 120.992 119.950 -0.064 0.000 2.134 261 F HA -0.150 4.426 4.527 0.082 0.000 0.299 261 F C 2.276 178.048 175.800 -0.047 0.000 1.097 261 F CA 1.482 59.454 58.000 -0.047 0.000 1.264 261 F CB -0.712 38.258 39.000 -0.050 0.000 1.001 261 F HN 0.124 nan 8.300 nan 0.000 0.479 262 H N -0.782 118.196 119.070 -0.154 0.000 2.423 262 H HA -0.133 4.469 4.556 0.077 0.000 0.297 262 H C 2.378 177.586 175.328 -0.201 0.000 1.075 262 H CA 1.113 57.027 56.048 -0.224 0.000 1.342 262 H CB 0.003 29.714 29.762 -0.084 0.000 1.395 262 H HN 0.441 nan 8.280 nan 0.000 0.530 263 E N 0.310 120.397 120.200 -0.188 0.000 2.049 263 E HA -0.224 4.174 4.350 0.079 0.000 0.198 263 E C 2.188 178.695 176.600 -0.155 0.000 1.007 263 E CA 1.279 57.463 56.400 -0.359 0.000 0.809 263 E CB -0.074 29.095 29.700 -0.884 0.000 0.749 263 E HN 0.393 nan 8.360 nan 0.000 0.450 264 L N 1.394 122.513 121.223 -0.173 0.000 2.012 264 L HA -0.185 4.202 4.340 0.079 0.000 0.210 264 L C 2.323 179.073 176.870 -0.200 0.000 1.073 264 L CA 1.847 56.574 54.840 -0.188 0.000 0.748 264 L CB -0.396 41.524 42.059 -0.231 0.000 0.891 264 L HN 0.035 nan 8.230 nan 0.000 0.431 265 R N -0.562 119.774 120.500 -0.273 0.000 2.120 265 R HA -0.103 4.285 4.340 0.079 0.000 0.234 265 R C 2.360 178.755 176.300 0.157 0.000 1.123 265 R CA 1.373 57.374 56.100 -0.165 0.000 0.975 265 R CB -0.518 29.560 30.300 -0.369 0.000 0.866 265 R HN 0.690 nan 8.270 nan 0.000 0.446 266 S N 0.002 115.848 115.700 0.243 0.000 2.481 266 S HA 0.022 4.539 4.470 0.079 0.000 0.231 266 S C 1.943 176.703 174.600 0.268 0.000 0.996 266 S CA 0.738 59.193 58.200 0.425 0.000 0.942 266 S CB 0.286 63.717 63.200 0.385 0.000 0.768 266 S HN 0.320 nan 8.310 nan 0.000 0.520 267 A N 0.646 123.532 122.820 0.109 0.000 2.081 267 A HA 0.245 4.612 4.320 0.079 0.000 0.214 267 A C 0.874 178.467 177.584 0.015 0.000 1.158 267 A CA 0.732 52.771 52.037 0.002 0.000 0.724 267 A CB -0.040 18.953 19.000 -0.012 0.000 0.826 267 A HN 0.494 nan 8.150 nan 0.000 0.463 268 D N -1.431 119.046 120.400 0.128 0.000 2.346 268 D HA 0.298 4.985 4.640 0.079 0.000 0.255 268 D C -0.239 176.256 176.300 0.325 0.000 1.276 268 D CA -0.610 53.496 54.000 0.177 0.000 0.941 268 D CB 0.098 41.023 40.800 0.208 0.000 1.199 268 D HN 0.090 nan 8.370 nan 0.000 0.537 269 Y N 1.592 121.944 120.300 0.085 0.000 2.483 269 Y HA 0.047 4.644 4.550 0.079 0.000 0.291 269 Y C 2.169 178.119 175.900 0.084 0.000 1.143 269 Y CA 0.932 59.085 58.100 0.088 0.000 1.289 269 Y CB -0.438 38.079 38.460 0.095 0.000 0.983 269 Y HN 0.539 nan 8.280 nan 0.000 0.556 270 A N -1.920 121.048 122.820 0.247 0.000 2.251 270 A HA -0.044 4.324 4.320 0.079 0.000 0.209 270 A C 1.782 179.460 177.584 0.157 0.000 1.187 270 A CA -0.216 51.919 52.037 0.163 0.000 0.823 270 A CB -0.948 18.125 19.000 0.122 0.000 0.846 270 A HN 0.444 nan 8.150 nan 0.000 0.486 271 Y N 0.673 121.023 120.300 0.084 0.000 2.114 271 Y HA -0.227 4.370 4.550 0.078 0.000 0.282 271 Y C 1.681 177.629 175.900 0.080 0.000 1.165 271 Y CA 2.288 60.433 58.100 0.074 0.000 1.148 271 Y CB -0.064 38.427 38.460 0.051 0.000 0.972 271 Y HN 0.283 nan 8.280 nan 0.000 0.504 272 L N -0.402 120.918 121.223 0.162 0.000 2.558 272 L HA -0.050 4.337 4.340 0.079 0.000 0.225 272 L C 1.877 178.787 176.870 0.067 0.000 1.128 272 L CA -0.011 54.893 54.840 0.108 0.000 0.868 272 L CB -0.231 41.913 42.059 0.140 0.000 1.006 272 L HN 0.296 nan 8.230 nan 0.000 0.454 273 L N -0.534 120.738 121.223 0.081 0.000 2.141 273 L HA -0.066 4.321 4.340 0.079 0.000 0.209 273 L C 1.461 178.385 176.870 0.091 0.000 1.094 273 L CA 1.016 55.936 54.840 0.134 0.000 0.763 273 L CB -0.319 41.854 42.059 0.190 0.000 0.908 273 L HN 0.284 nan 8.230 nan 0.000 0.437 277 V N -0.914 119.060 119.914 0.100 0.000 3.158 277 V HA 0.546 4.713 4.120 0.079 0.000 0.315 277 V C -0.419 175.812 176.094 0.228 0.000 1.148 277 V CA -1.082 61.346 62.300 0.213 0.000 1.042 277 V CB 1.294 33.193 31.823 0.127 0.000 1.101 277 V HN 0.707 nan 8.190 nan 0.000 0.448 278 Y N 1.112 121.416 120.300 0.007 0.000 2.620 278 Y HA 0.227 4.826 4.550 0.080 0.000 0.330 278 Y C 1.109 176.881 175.900 -0.214 0.000 1.186 278 Y CA 0.781 58.639 58.100 -0.404 0.000 1.467 278 Y CB 0.709 38.797 38.460 -0.620 0.000 1.262 278 Y HN 0.904 nan 8.280 nan 0.000 0.550 279 E N 3.154 122.824 120.200 -0.882 0.000 2.175 279 E HA 0.122 4.520 4.350 0.079 0.000 0.193 279 E C -0.622 175.445 176.600 -0.887 0.000 0.962 279 E CA 0.266 56.292 56.400 -0.623 0.000 0.981 279 E CB 0.279 29.776 29.700 -0.338 0.000 1.093 279 E HN 0.757 nan 8.360 nan 0.000 0.483 280 N N -1.273 116.856 118.700 -0.951 0.000 3.116 280 N HA 0.125 4.912 4.740 0.079 0.000 0.244 280 N C -2.784 172.494 175.510 -0.387 0.000 1.485 280 N CA -1.104 51.572 53.050 -0.623 0.000 0.884 280 N CB 1.050 39.376 38.487 -0.268 0.000 1.415 280 N HN -0.311 nan 8.380 nan 0.000 0.524 281 P HA -0.059 nan 4.420 nan 0.000 0.218 281 P C 0.451 177.718 177.300 -0.054 0.000 1.149 281 P CA 1.361 64.453 63.100 -0.014 0.000 0.817 281 P CB 0.236 31.946 31.700 0.016 0.000 0.785 282 E N -0.260 119.894 120.200 -0.075 0.000 2.072 282 E HA -0.185 4.212 4.350 0.079 0.000 0.191 282 E C 1.926 178.486 176.600 -0.068 0.000 0.985 282 E CA 1.171 57.532 56.400 -0.065 0.000 0.801 282 E CB -0.653 29.011 29.700 -0.060 0.000 0.750 282 E HN 0.101 nan 8.360 nan 0.000 0.452 283 K N 0.492 120.833 120.400 -0.099 0.000 2.057 283 K HA -0.091 4.276 4.320 0.079 0.000 0.207 283 K C 1.837 178.412 176.600 -0.041 0.000 1.049 283 K CA 0.958 57.199 56.287 -0.077 0.000 0.931 283 K CB -0.454 31.975 32.500 -0.120 0.000 0.714 283 K HN 0.012 nan 8.250 nan 0.000 0.440 284 V N 1.426 121.306 119.914 -0.057 0.000 2.287 284 V HA -0.303 3.864 4.120 0.079 0.000 0.248 284 V C 2.189 178.274 176.094 -0.015 0.000 1.053 284 V CA 2.198 64.503 62.300 0.009 0.000 1.027 284 V CB -0.447 31.424 31.823 0.079 0.000 0.646 284 V HN 0.371 nan 8.190 nan 0.000 0.447 285 K N -0.547 119.831 120.400 -0.037 0.000 2.057 285 K HA -0.173 4.195 4.320 0.079 0.000 0.207 285 K C 2.229 178.783 176.600 -0.076 0.000 1.049 285 K CA 1.353 57.599 56.287 -0.069 0.000 0.931 285 K CB -0.228 32.231 32.500 -0.069 0.000 0.714 285 K HN 0.407 nan 8.250 nan 0.000 0.440 286 E N 1.077 121.251 120.200 -0.044 0.000 2.077 286 E HA -0.176 4.222 4.350 0.079 0.000 0.193 286 E C 1.945 178.549 176.600 0.005 0.000 0.989 286 E CA 1.079 57.466 56.400 -0.021 0.000 0.800 286 E CB -0.046 29.650 29.700 -0.006 0.000 0.746 286 E HN 0.306 nan 8.360 nan 0.000 0.452 287 E N 0.199 120.413 120.200 0.024 0.000 2.110 287 E HA -0.094 4.304 4.350 0.079 0.000 0.193 287 E C 2.116 178.734 176.600 0.030 0.000 0.988 287 E CA 0.665 57.102 56.400 0.062 0.000 0.804 287 E CB -0.180 29.591 29.700 0.119 0.000 0.745 287 E HN 0.334 nan 8.360 nan 0.000 0.458 288 M N 0.392 119.979 119.600 -0.022 0.000 2.296 288 M HA -0.128 4.400 4.480 0.079 0.000 0.265 288 M C 1.998 178.278 176.300 -0.033 0.000 1.064 288 M CA 1.096 56.367 55.300 -0.049 0.000 1.109 288 M CB -0.228 32.308 32.600 -0.106 0.000 1.396 288 M HN -0.046 nan 8.290 nan 0.000 0.430 289 K N 0.463 120.830 120.400 -0.055 0.000 2.280 289 K HA -0.130 4.237 4.320 0.079 0.000 0.202 289 K C 1.635 178.380 176.600 0.241 0.000 1.047 289 K CA 0.992 57.303 56.287 0.041 0.000 0.942 289 K CB -0.032 32.482 32.500 0.023 0.000 0.739 289 K HN 0.362 nan 8.250 nan 0.000 0.457 290 K N 0.180 120.659 120.400 0.131 0.000 2.432 290 K HA 0.064 4.431 4.320 0.079 0.000 0.196 290 K C 0.557 177.216 176.600 0.098 0.000 1.038 290 K CA 0.431 56.786 56.287 0.114 0.000 0.986 290 K CB 0.174 32.726 32.500 0.086 0.000 0.782 290 K HN 0.043 nan 8.250 nan 0.000 0.485 291 L N -0.303 120.980 121.223 0.100 0.000 2.235 291 L HA 0.266 4.653 4.340 0.079 0.000 0.260 291 L C -0.069 176.852 176.870 0.086 0.000 1.025 291 L CA -1.249 53.631 54.840 0.066 0.000 0.836 291 L CB 0.850 42.931 42.059 0.037 0.000 1.395 291 L HN -0.160 nan 8.230 nan 0.000 0.443 292 N N 1.036 119.764 118.700 0.046 0.000 2.807 292 N HA 0.152 4.940 4.740 0.079 0.000 0.259 292 N C -0.721 174.822 175.510 0.055 0.000 1.149 292 N CA -0.084 52.998 53.050 0.054 0.000 1.042 292 N CB -0.042 38.455 38.487 0.018 0.000 1.367 292 N HN 0.714 nan 8.380 nan 0.000 0.516 293 T N -2.043 112.558 114.554 0.079 0.000 2.773 293 T HA 0.382 4.780 4.350 0.079 0.000 0.278 293 T C 0.878 175.604 174.700 0.043 0.000 1.011 293 T CA -0.515 61.605 62.100 0.033 0.000 1.014 293 T CB 0.815 69.661 68.868 -0.036 0.000 1.293 293 T HN 0.210 nan 8.240 nan 0.000 0.554 294 T N -1.349 113.186 114.554 -0.031 0.000 3.186 294 T HA 0.322 4.720 4.350 0.079 0.000 0.257 294 T C 0.642 175.232 174.700 -0.182 0.000 1.029 294 T CA -0.408 61.656 62.100 -0.060 0.000 0.916 294 T CB -0.479 68.340 68.868 -0.082 0.000 1.041 294 T HN 0.585 nan 8.240 nan 0.000 0.562 295 V N 2.273 122.066 119.914 -0.202 0.000 2.963 295 V HA 0.178 4.346 4.120 0.079 0.000 0.306 295 V C -0.075 175.787 176.094 -0.386 0.000 1.077 295 V CA -0.327 61.798 62.300 -0.291 0.000 1.124 295 V CB 0.189 31.785 31.823 -0.379 0.000 0.987 295 V HN 0.639 nan 8.190 nan 0.000 0.487 296 H N 5.429 124.326 119.070 -0.288 0.000 2.722 296 H HA 0.393 4.997 4.556 0.079 0.000 0.328 296 H C -0.401 174.732 175.328 -0.325 0.000 1.067 296 H CA 0.375 56.313 56.048 -0.184 0.000 1.447 296 H CB 0.388 30.095 29.762 -0.091 0.000 1.469 296 H HN 0.526 nan 8.280 nan 0.000 0.544 297 F N 0.000 119.999 119.950 0.082 0.000 2.286 297 F HA 0.000 4.574 4.527 0.079 0.000 0.279 297 F CA 0.000 58.031 58.000 0.052 0.000 1.383 297 F CB 0.000 39.012 39.000 0.020 0.000 1.145 297 F HN 0.000 nan 8.300 nan 0.000 0.574