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 3mr8_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 N N -0.342 118.354 118.700 -0.007 0.000 3.048 3 N HA 0.244 4.984 4.740 0.000 0.000 0.225 3 N C -0.519 174.979 175.510 -0.020 0.000 1.103 3 N CA 0.182 53.223 53.050 -0.015 0.000 1.182 3 N CB -0.091 38.382 38.487 -0.024 0.000 1.553 3 N HN 0.693 nan 8.380 nan 0.000 0.584 4 K N 1.847 122.219 120.400 -0.047 0.000 5.349 4 K HA -0.123 4.197 4.320 0.000 0.000 0.360 4 K C -0.336 176.232 176.600 -0.054 0.000 0.960 4 K CA -0.004 56.242 56.287 -0.070 0.000 1.134 4 K CB -1.511 30.983 32.500 -0.010 0.000 1.782 4 K HN 0.455 nan 8.250 nan 0.000 0.408 5 I N 0.327 120.835 120.570 -0.104 0.000 2.948 5 I HA -0.024 4.146 4.170 0.000 0.000 0.290 5 I C 0.867 176.968 176.117 -0.026 0.000 1.226 5 I CA 0.242 61.504 61.300 -0.064 0.000 1.413 5 I CB 0.290 38.244 38.000 -0.076 0.000 1.352 5 I HN 0.531 nan 8.210 nan 0.000 0.597 6 H N 8.003 126.993 119.070 -0.133 0.000 3.145 6 H HA 0.078 4.635 4.556 0.000 0.000 0.288 6 H C -1.504 173.743 175.328 -0.136 0.000 0.969 6 H CA -1.137 54.784 56.048 -0.211 0.000 1.444 6 H CB 0.818 30.397 29.762 -0.306 0.000 1.500 6 H HN 0.486 nan 8.280 nan 0.000 0.552 7 P HA -0.207 nan 4.420 nan 0.000 0.221 7 P C 1.511 178.686 177.300 -0.209 0.000 1.145 7 P CA 0.735 63.783 63.100 -0.086 0.000 0.795 7 P CB 0.317 32.078 31.700 0.103 0.000 0.775 8 I N 0.394 120.541 120.570 -0.705 0.000 2.163 8 I HA -0.088 4.082 4.170 0.000 0.000 0.240 8 I C 2.665 178.567 176.117 -0.359 0.000 1.081 8 I CA 1.900 62.867 61.300 -0.555 0.000 1.353 8 I CB -2.235 35.318 38.000 -0.745 0.000 1.054 8 I HN 0.020 nan 8.210 nan 0.000 0.407 9 G N -0.188 108.404 108.800 -0.347 0.000 2.498 9 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 9 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 9 G C 1.635 176.480 174.900 -0.091 0.000 1.119 9 G CA 0.187 45.180 45.100 -0.179 0.000 0.766 9 G HN 0.292 nan 8.290 nan 0.000 0.552 10 F N 1.350 121.172 119.950 -0.213 0.000 2.187 10 F HA 0.175 4.702 4.527 0.000 0.000 0.295 10 F C 2.339 178.056 175.800 -0.137 0.000 1.091 10 F CA 0.689 58.601 58.000 -0.147 0.000 1.308 10 F CB 0.248 39.173 39.000 -0.125 0.000 1.030 10 F HN -0.060 nan 8.300 nan 0.000 0.487 11 R N 0.711 121.109 120.500 -0.170 0.000 2.310 11 R HA 0.040 4.380 4.340 0.000 0.000 0.202 11 R C 2.243 178.382 176.300 -0.268 0.000 0.933 11 R CA 0.031 55.992 56.100 -0.233 0.000 1.054 11 R CB -1.186 29.047 30.300 -0.112 0.000 0.985 11 R HN 0.338 nan 8.270 nan 0.000 0.489 12 L N 0.665 121.702 121.223 -0.310 0.000 2.034 12 L HA -0.205 4.135 4.340 0.000 0.000 0.217 12 L C 1.733 178.305 176.870 -0.496 0.000 1.077 12 L CA 2.523 57.092 54.840 -0.450 0.000 0.769 12 L CB -1.200 40.587 42.059 -0.453 0.000 0.890 12 L HN 0.258 nan 8.230 nan 0.000 0.435 13 G N -0.712 107.889 108.800 -0.331 0.000 2.425 13 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 13 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 13 G C 1.638 176.466 174.900 -0.121 0.000 1.201 13 G CA 0.722 45.705 45.100 -0.195 0.000 0.799 13 G HN 0.463 nan 8.290 nan 0.000 0.534 14 I N 0.128 120.609 120.570 -0.147 0.000 2.201 14 I HA -0.026 4.144 4.170 0.000 0.000 0.233 14 I C 2.598 178.670 176.117 -0.075 0.000 1.067 14 I CA 1.610 62.852 61.300 -0.097 0.000 1.354 14 I CB -0.277 37.653 38.000 -0.116 0.000 1.108 14 I HN 0.170 nan 8.210 nan 0.000 0.411 15 T N 1.002 115.500 114.554 -0.094 0.000 2.845 15 T HA -0.136 4.214 4.350 0.000 0.000 0.224 15 T C 0.796 175.460 174.700 -0.059 0.000 1.102 15 T CA 0.306 62.368 62.100 -0.062 0.000 1.937 15 T CB -0.381 68.456 68.868 -0.053 0.000 1.225 15 T HN 0.274 nan 8.240 nan 0.000 0.383 16 R N 2.104 122.557 120.500 -0.077 0.000 2.491 16 R HA 0.095 4.435 4.340 0.000 0.000 0.283 16 R C -0.891 175.353 176.300 -0.094 0.000 1.072 16 R CA -0.227 55.832 56.100 -0.068 0.000 1.048 16 R CB 0.200 30.456 30.300 -0.074 0.000 0.983 16 R HN 0.331 nan 8.270 nan 0.000 0.450 17 D N 2.727 123.125 120.400 -0.002 0.000 2.432 17 D HA 0.118 4.758 4.640 0.000 0.000 0.258 17 D C -0.004 176.363 176.300 0.111 0.000 1.146 17 D CA -0.243 53.817 54.000 0.100 0.000 1.015 17 D CB 0.322 41.285 40.800 0.270 0.000 1.107 17 D HN 0.444 nan 8.370 nan 0.000 0.529 18 W N 0.931 122.237 121.300 0.011 0.000 2.409 18 W HA -0.078 4.582 4.660 0.000 0.000 0.338 18 W C 1.502 178.052 176.519 0.053 0.000 1.273 18 W CA 0.257 57.615 57.345 0.023 0.000 1.299 18 W CB 0.248 29.713 29.460 0.009 0.000 1.192 18 W HN 0.588 nan 8.180 nan 0.000 0.565 19 E N 1.422 121.753 120.200 0.218 0.000 2.472 19 E HA -0.120 4.230 4.350 0.000 0.000 0.200 19 E C 0.304 177.049 176.600 0.242 0.000 1.046 19 E CA 0.562 57.075 56.400 0.187 0.000 0.871 19 E CB 0.233 30.015 29.700 0.137 0.000 0.806 19 E HN 0.170 nan 8.360 nan 0.000 0.533 20 S N 0.143 116.037 115.700 0.323 0.000 2.511 20 S HA 0.217 4.687 4.470 0.000 0.000 0.233 20 S C -1.096 173.721 174.600 0.363 0.000 1.104 20 S CA -0.965 57.454 58.200 0.365 0.000 1.129 20 S CB 0.343 63.786 63.200 0.405 0.000 1.159 20 S HN 0.288 nan 8.310 nan 0.000 0.451 21 R N 4.334 125.030 120.500 0.326 0.000 2.265 21 R HA 0.793 5.134 4.340 0.000 0.000 0.319 21 R C -0.620 175.848 176.300 0.279 0.000 1.006 21 R CA -0.600 55.583 56.100 0.138 0.000 0.880 21 R CB 0.715 31.088 30.300 0.120 0.000 1.077 21 R HN 0.623 nan 8.270 nan 0.000 0.454 22 W N 1.942 123.178 121.300 -0.108 0.000 3.370 22 W HA 0.175 4.835 4.660 0.000 0.000 0.304 22 W C -2.527 173.953 176.519 -0.065 0.000 1.161 22 W CA -1.481 55.823 57.345 -0.068 0.000 1.132 22 W CB -0.289 29.132 29.460 -0.066 0.000 1.377 22 W HN 0.589 nan 8.180 nan 0.000 0.568 23 Y N 2.343 122.685 120.300 0.069 0.000 2.374 23 Y HA 0.739 5.289 4.550 0.000 0.000 0.322 23 Y C -0.414 175.551 175.900 0.108 0.000 1.275 23 Y CA 0.268 58.343 58.100 -0.042 0.000 1.307 23 Y CB 1.518 39.972 38.460 -0.010 0.000 1.282 23 Y HN 0.774 nan 8.280 nan 0.000 0.509 24 A N 2.284 124.497 122.820 -1.011 0.000 2.577 24 A HA 0.585 4.905 4.320 0.000 0.000 0.297 24 A C -0.672 176.506 177.584 -0.676 0.000 1.060 24 A CA -0.290 51.443 52.037 -0.507 0.000 0.697 24 A CB 0.464 19.321 19.000 -0.238 0.000 1.281 24 A HN 1.171 nan 8.150 nan 0.000 0.402 25 G N 0.167 108.852 108.800 -0.192 0.000 2.572 25 G HA2 0.433 4.393 3.960 0.000 0.000 0.261 25 G HA3 0.433 4.393 3.960 0.000 0.000 0.261 25 G C 0.658 175.576 174.900 0.031 0.000 1.197 25 G CA -0.095 44.989 45.100 -0.026 0.000 0.870 25 G HN 1.070 nan 8.290 nan 0.000 0.548 26 K N -0.162 120.259 120.400 0.036 0.000 2.574 26 K HA 0.030 4.350 4.320 0.000 0.000 0.193 26 K C 1.333 177.972 176.600 0.065 0.000 1.035 26 K CA 0.636 56.942 56.287 0.032 0.000 0.982 26 K CB 0.150 32.657 32.500 0.011 0.000 0.795 26 K HN 0.314 nan 8.250 nan 0.000 0.491 27 K N 0.968 121.420 120.400 0.087 0.000 2.099 27 K HA -0.012 4.308 4.320 0.000 0.000 0.203 27 K C 1.084 177.778 176.600 0.157 0.000 1.047 27 K CA 0.964 57.310 56.287 0.099 0.000 0.963 27 K CB 0.256 32.804 32.500 0.081 0.000 0.759 27 K HN 0.310 nan 8.250 nan 0.000 0.451 28 Q N -0.780 119.131 119.800 0.184 0.000 2.084 28 Q HA 0.101 4.441 4.340 0.000 0.000 0.230 28 Q C 0.556 176.715 176.000 0.266 0.000 0.806 28 Q CA -0.192 55.781 55.803 0.284 0.000 1.083 28 Q CB 0.488 29.340 28.738 0.191 0.000 1.208 28 Q HN 0.173 nan 8.270 nan 0.000 0.462 29 Y N 2.208 122.563 120.300 0.093 0.000 2.151 29 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 29 Y C 2.367 178.331 175.900 0.106 0.000 1.166 29 Y CA 2.255 60.405 58.100 0.083 0.000 1.163 29 Y CB 0.139 38.575 38.460 -0.041 0.000 0.974 29 Y HN 0.121 nan 8.280 nan 0.000 0.511 30 R N -0.877 119.781 120.500 0.263 0.000 2.070 30 R HA -0.205 4.135 4.340 0.000 0.000 0.233 30 R C 2.247 178.543 176.300 -0.006 0.000 1.137 30 R CA 2.087 58.233 56.100 0.077 0.000 0.945 30 R CB -0.688 29.524 30.300 -0.147 0.000 0.845 30 R HN 0.473 nan 8.270 nan 0.000 0.430 31 H N 0.604 119.731 119.070 0.094 0.000 2.352 31 H HA -0.131 4.425 4.556 0.000 0.000 0.299 31 H C 2.307 177.643 175.328 0.013 0.000 1.097 31 H CA 1.782 57.857 56.048 0.045 0.000 1.311 31 H CB -0.223 29.556 29.762 0.027 0.000 1.377 31 H HN 0.276 nan 8.280 nan 0.000 0.504 32 L N 0.092 121.391 121.223 0.127 0.000 1.994 32 L HA -0.189 4.152 4.340 0.000 0.000 0.208 32 L C 2.636 179.472 176.870 -0.056 0.000 1.071 32 L CA 0.749 55.563 54.840 -0.044 0.000 0.745 32 L CB -0.431 41.593 42.059 -0.057 0.000 0.892 32 L HN 0.148 nan 8.230 nan 0.000 0.431 33 L N -0.337 120.980 121.223 0.157 0.000 2.201 33 L HA -0.153 4.187 4.340 0.000 0.000 0.212 33 L C 2.169 179.112 176.870 0.123 0.000 1.105 33 L CA 1.316 56.299 54.840 0.238 0.000 0.775 33 L CB -0.414 41.811 42.059 0.276 0.000 0.913 33 L HN 0.148 nan 8.230 nan 0.000 0.440 34 L N -0.961 120.311 121.223 0.081 0.000 2.027 34 L HA -0.167 4.173 4.340 0.000 0.000 0.206 34 L C 2.389 179.279 176.870 0.033 0.000 1.074 34 L CA 1.374 56.246 54.840 0.054 0.000 0.745 34 L CB -0.300 41.783 42.059 0.040 0.000 0.898 34 L HN 0.270 nan 8.230 nan 0.000 0.433 35 E N -0.414 119.792 120.200 0.010 0.000 2.107 35 E HA -0.243 4.107 4.350 0.000 0.000 0.191 35 E C 1.763 178.338 176.600 -0.042 0.000 0.982 35 E CA 1.086 57.474 56.400 -0.020 0.000 0.809 35 E CB -0.666 29.008 29.700 -0.044 0.000 0.756 35 E HN 0.574 nan 8.360 nan 0.000 0.459 36 D N 0.824 121.183 120.400 -0.069 0.000 2.182 36 D HA -0.207 4.433 4.640 0.000 0.000 0.201 36 D C 1.897 178.208 176.300 0.017 0.000 0.986 36 D CA 1.172 55.129 54.000 -0.070 0.000 0.847 36 D CB 0.319 41.075 40.800 -0.074 0.000 0.942 36 D HN 0.078 nan 8.370 nan 0.000 0.467 37 Q N 0.930 120.757 119.800 0.045 0.000 1.994 37 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 37 Q C 2.384 178.407 176.000 0.039 0.000 0.976 37 Q CA 1.943 57.782 55.803 0.060 0.000 0.828 37 Q CB -0.290 28.488 28.738 0.067 0.000 0.894 37 Q HN 0.376 nan 8.270 nan 0.000 0.432 38 R N -0.114 120.401 120.500 0.025 0.000 2.159 38 R HA -0.118 4.222 4.340 0.000 0.000 0.237 38 R C 2.024 178.332 176.300 0.012 0.000 1.131 38 R CA 1.582 57.693 56.100 0.018 0.000 0.982 38 R CB -0.802 29.505 30.300 0.012 0.000 0.868 38 R HN 0.317 nan 8.270 nan 0.000 0.453 39 I N 1.420 121.993 120.570 0.004 0.000 2.090 39 I HA -0.243 3.927 4.170 0.000 0.000 0.236 39 I C 2.497 178.624 176.117 0.016 0.000 1.064 39 I CA 1.644 62.944 61.300 -0.001 0.000 1.324 39 I CB -0.298 37.690 38.000 -0.020 0.000 1.044 39 I HN 0.156 nan 8.210 nan 0.000 0.399 40 R N 0.856 121.374 120.500 0.030 0.000 2.152 40 R HA -0.094 4.246 4.340 0.000 0.000 0.232 40 R C 2.325 178.653 176.300 0.048 0.000 1.117 40 R CA 1.223 57.352 56.100 0.048 0.000 0.981 40 R CB -0.710 29.631 30.300 0.068 0.000 0.870 40 R HN 0.490 nan 8.270 nan 0.000 0.451 41 G N 1.247 110.071 108.800 0.039 0.000 2.402 41 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 41 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 41 G C 1.307 176.223 174.900 0.027 0.000 1.162 41 G CA 0.211 45.332 45.100 0.034 0.000 0.777 41 G HN 0.177 nan 8.290 nan 0.000 0.539 42 L N 0.609 121.845 121.223 0.023 0.000 2.141 42 L HA 0.161 4.501 4.340 0.000 0.000 0.209 42 L C 2.625 179.511 176.870 0.027 0.000 1.094 42 L CA 1.179 56.030 54.840 0.019 0.000 0.763 42 L CB -0.353 41.713 42.059 0.012 0.000 0.908 42 L HN 0.200 nan 8.230 nan 0.000 0.437 43 L N -0.960 120.283 121.223 0.032 0.000 2.027 43 L HA -0.153 4.187 4.340 0.000 0.000 0.206 43 L C 2.571 179.479 176.870 0.063 0.000 1.074 43 L CA 1.109 55.975 54.840 0.042 0.000 0.745 43 L CB -0.865 41.219 42.059 0.042 0.000 0.898 43 L HN 0.237 nan 8.230 nan 0.000 0.433 44 E N 0.379 120.618 120.200 0.065 0.000 2.160 44 E HA -0.246 4.104 4.350 0.000 0.000 0.195 44 E C 1.923 178.565 176.600 0.070 0.000 0.991 44 E CA 1.213 57.661 56.400 0.079 0.000 0.810 44 E CB -0.024 29.706 29.700 0.050 0.000 0.742 44 E HN 0.282 nan 8.360 nan 0.000 0.466 45 K N 1.463 121.889 120.400 0.044 0.000 1.979 45 K HA -0.079 4.241 4.320 0.000 0.000 0.213 45 K C 0.724 177.360 176.600 0.060 0.000 1.036 45 K CA 1.195 57.502 56.287 0.032 0.000 0.954 45 K CB -0.036 32.474 32.500 0.017 0.000 0.743 45 K HN -0.078 nan 8.250 nan 0.000 0.443 46 E N 0.335 120.564 120.200 0.048 0.000 2.325 46 E HA 0.135 4.485 4.350 0.000 0.000 0.295 46 E C -0.283 176.347 176.600 0.049 0.000 1.461 46 E CA 0.010 56.438 56.400 0.046 0.000 1.698 46 E CB 0.245 29.961 29.700 0.027 0.000 1.496 46 E HN 0.209 nan 8.360 nan 0.000 0.474 47 L N -1.036 120.232 121.223 0.076 0.000 5.014 47 L HA 0.031 4.371 4.340 0.000 0.000 0.507 47 L C 0.780 177.696 176.870 0.077 0.000 0.848 47 L CA 0.121 54.997 54.840 0.059 0.000 2.035 47 L CB -0.302 41.785 42.059 0.048 0.000 1.926 47 L HN 0.243 nan 8.230 nan 0.000 0.609 48 Y N 0.673 120.973 120.300 -0.001 0.000 2.569 48 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 48 Y C 2.096 177.990 175.900 -0.009 0.000 1.144 48 Y CA 1.774 59.871 58.100 -0.005 0.000 1.321 48 Y CB -0.152 38.303 38.460 -0.008 0.000 0.982 48 Y HN 0.283 nan 8.280 nan 0.000 0.558 49 S N 0.560 116.235 115.700 -0.042 0.000 2.359 49 S HA -0.276 4.194 4.470 0.000 0.000 0.223 49 S C 2.155 176.641 174.600 -0.189 0.000 1.039 49 S CA 1.510 59.650 58.200 -0.100 0.000 1.042 49 S CB -0.858 62.329 63.200 -0.021 0.000 0.915 49 S HN 0.623 nan 8.310 nan 0.000 0.439 50 A N 0.415 123.152 122.820 -0.138 0.000 2.235 50 A HA 0.464 4.784 4.320 0.000 0.000 0.208 50 A C 1.253 178.732 177.584 -0.175 0.000 1.172 50 A CA 0.636 52.597 52.037 -0.126 0.000 0.786 50 A CB -0.924 18.034 19.000 -0.070 0.000 0.804 50 A HN 1.113 nan 8.150 nan 0.000 0.479 51 G N 0.306 108.930 108.800 -0.294 0.000 2.587 51 G HA2 -0.109 3.851 3.960 0.000 0.000 0.274 51 G HA3 -0.109 3.851 3.960 0.000 0.000 0.274 51 G C -0.077 174.750 174.900 -0.122 0.000 1.046 51 G CA 0.119 45.024 45.100 -0.325 0.000 1.308 51 G HN 1.434 nan 8.290 nan 0.000 0.529 52 L N -0.067 121.129 121.223 -0.044 0.000 2.456 52 L HA 0.894 5.234 4.340 0.000 0.000 0.257 52 L C 0.807 177.718 176.870 0.068 0.000 1.162 52 L CA -0.131 54.730 54.840 0.034 0.000 0.808 52 L CB 1.435 43.532 42.059 0.063 0.000 1.136 52 L HN 0.881 nan 8.230 nan 0.000 0.466 53 A N 1.361 124.234 122.820 0.089 0.000 1.770 53 A HA 0.340 4.660 4.320 0.000 0.000 0.169 53 A C 0.333 177.982 177.584 0.109 0.000 1.750 53 A CA -0.353 51.737 52.037 0.087 0.000 1.687 53 A CB -0.135 18.896 19.000 0.053 0.000 1.516 53 A HN 0.675 nan 8.150 nan 0.000 0.956 54 R N 1.125 121.690 120.500 0.108 0.000 2.488 54 R HA 0.267 4.607 4.340 0.000 0.000 0.306 54 R C -0.471 175.978 176.300 0.248 0.000 1.271 54 R CA 0.254 56.432 56.100 0.130 0.000 1.022 54 R CB -0.365 29.914 30.300 -0.036 0.000 1.054 54 R HN 0.367 nan 8.270 nan 0.000 0.500 55 V N 5.222 125.239 119.914 0.172 0.000 2.055 55 V HA 0.091 4.211 4.120 0.000 0.000 0.248 55 V C -0.383 175.804 176.094 0.154 0.000 1.476 55 V CA -0.456 61.932 62.300 0.147 0.000 1.417 55 V CB -0.457 31.432 31.823 0.110 0.000 1.465 55 V HN 0.728 nan 8.190 nan 0.000 0.502 56 D N 4.182 124.698 120.400 0.192 0.000 2.399 56 D HA 0.260 4.900 4.640 0.000 0.000 0.241 56 D C -0.311 176.067 176.300 0.130 0.000 1.133 56 D CA 0.221 54.331 54.000 0.183 0.000 0.890 56 D CB 0.640 41.576 40.800 0.228 0.000 1.201 56 D HN 0.360 nan 8.370 nan 0.000 0.432 57 I N 2.396 123.057 120.570 0.153 0.000 2.686 57 I HA 0.329 4.499 4.170 0.000 0.000 0.295 57 I C -0.324 175.883 176.117 0.150 0.000 1.114 57 I CA -0.612 60.754 61.300 0.110 0.000 1.038 57 I CB 1.882 39.936 38.000 0.091 0.000 1.238 57 I HN 0.461 nan 8.210 nan 0.000 0.420 58 E N 5.027 125.264 120.200 0.062 0.000 2.292 58 E HA 0.695 5.045 4.350 0.000 0.000 0.272 58 E C -1.109 175.474 176.600 -0.028 0.000 0.881 58 E CA -0.857 55.596 56.400 0.089 0.000 0.754 58 E CB 3.314 33.061 29.700 0.079 0.000 1.201 58 E HN 0.451 nan 8.360 nan 0.000 0.425 59 R N 0.744 121.258 120.500 0.022 0.000 2.739 59 R HA 0.760 5.100 4.340 0.000 0.000 0.271 59 R C -0.452 175.900 176.300 0.086 0.000 1.010 59 R CA -0.474 55.570 56.100 -0.093 0.000 0.897 59 R CB 1.874 31.868 30.300 -0.511 0.000 1.236 59 R HN 0.583 nan 8.270 nan 0.000 0.466 60 A N 0.200 123.044 122.820 0.040 0.000 1.480 60 A HA 0.563 4.883 4.320 0.000 0.000 0.207 60 A C -0.855 176.767 177.584 0.064 0.000 1.923 60 A CA 0.657 52.754 52.037 0.099 0.000 1.531 60 A CB 0.658 19.703 19.000 0.076 0.000 1.476 60 A HN 0.736 nan 8.150 nan 0.000 0.317 61 A N -0.147 122.682 122.820 0.014 0.000 2.480 61 A HA 0.528 4.848 4.320 0.000 0.000 0.302 61 A C -0.161 177.410 177.584 -0.021 0.000 1.151 61 A CA 0.540 52.579 52.037 0.003 0.000 0.907 61 A CB -0.361 18.650 19.000 0.018 0.000 1.487 61 A HN 0.610 nan 8.150 nan 0.000 0.396 62 D N 0.007 120.381 120.400 -0.044 0.000 2.880 62 D HA -0.190 4.450 4.640 0.000 0.000 0.198 62 D C 0.274 176.541 176.300 -0.055 0.000 1.059 62 D CA 2.271 56.240 54.000 -0.051 0.000 1.019 62 D CB -0.699 40.081 40.800 -0.034 0.000 1.112 62 D HN 0.892 nan 8.370 nan 0.000 0.424 63 N N 0.617 119.286 118.700 -0.051 0.000 2.426 63 N HA 0.384 5.124 4.740 0.000 0.000 0.275 63 N C -0.824 174.641 175.510 -0.075 0.000 1.019 63 N CA -0.385 52.635 53.050 -0.050 0.000 0.941 63 N CB 1.813 40.284 38.487 -0.027 0.000 1.123 63 N HN -0.006 nan 8.380 nan 0.000 0.486 64 V N 0.991 120.857 119.914 -0.079 0.000 2.439 64 V HA 0.429 4.549 4.120 0.000 0.000 0.277 64 V C 0.081 176.136 176.094 -0.066 0.000 1.008 64 V CA -1.093 61.145 62.300 -0.103 0.000 0.846 64 V CB 0.908 32.646 31.823 -0.142 0.000 1.031 64 V HN 0.900 nan 8.190 nan 0.000 0.441 65 A N 4.423 127.218 122.820 -0.042 0.000 2.666 65 A HA 0.448 4.768 4.320 0.000 0.000 0.301 65 A C 0.353 177.925 177.584 -0.020 0.000 1.470 65 A CA -0.102 51.921 52.037 -0.023 0.000 1.159 65 A CB -0.105 18.893 19.000 -0.003 0.000 1.116 65 A HN 0.749 nan 8.150 nan 0.000 0.548 66 V N 4.249 124.146 119.914 -0.029 0.000 1.973 66 V HA 0.024 4.144 4.120 0.000 0.000 0.255 66 V C 0.751 176.830 176.094 -0.026 0.000 1.605 66 V CA 0.094 62.382 62.300 -0.022 0.000 1.542 66 V CB -1.075 30.732 31.823 -0.027 0.000 1.504 66 V HN 0.771 nan 8.190 nan 0.000 0.505 67 T N 2.587 117.125 114.554 -0.026 0.000 2.817 67 T HA 0.274 4.624 4.350 0.000 0.000 0.295 67 T C 0.102 174.745 174.700 -0.095 0.000 0.958 67 T CA 0.173 62.222 62.100 -0.085 0.000 1.157 67 T CB 0.940 69.754 68.868 -0.091 0.000 0.898 67 T HN 0.261 nan 8.240 nan 0.000 0.536 68 V N 5.876 125.707 119.914 -0.138 0.000 2.349 68 V HA 0.212 4.332 4.120 0.000 0.000 0.284 68 V C 0.168 176.191 176.094 -0.120 0.000 1.014 68 V CA -1.004 61.255 62.300 -0.068 0.000 0.826 68 V CB 0.669 32.483 31.823 -0.015 0.000 1.009 68 V HN 0.870 nan 8.190 nan 0.000 0.431 69 H N 3.344 122.426 119.070 0.021 0.000 2.803 69 H HA 0.541 5.097 4.556 0.000 0.000 0.330 69 H C -0.501 174.830 175.328 0.004 0.000 1.057 69 H CA 0.061 56.116 56.048 0.013 0.000 1.458 69 H CB 1.900 31.672 29.762 0.017 0.000 1.470 69 H HN 0.391 nan 8.280 nan 0.000 0.560 70 V N 1.208 121.175 119.914 0.088 0.000 2.971 70 V HA 0.209 4.329 4.120 0.000 0.000 0.309 70 V C 0.920 177.023 176.094 0.016 0.000 1.130 70 V CA -0.485 61.834 62.300 0.033 0.000 0.964 70 V CB 1.810 33.633 31.823 0.000 0.000 1.029 70 V HN 0.898 nan 8.190 nan 0.000 0.427 71 A N 2.394 125.207 122.820 -0.012 0.000 1.933 71 A HA -0.003 4.317 4.320 0.000 0.000 0.218 71 A C 1.057 178.627 177.584 -0.024 0.000 1.175 71 A CA 1.683 53.706 52.037 -0.023 0.000 0.628 71 A CB -0.025 18.946 19.000 -0.048 0.000 0.814 71 A HN 0.704 nan 8.150 nan 0.000 0.444 72 K N -0.539 119.843 120.400 -0.031 0.000 2.740 72 K HA 0.258 4.578 4.320 0.000 0.000 0.246 72 K C -2.664 173.920 176.600 -0.027 0.000 1.021 72 K CA -1.427 54.843 56.287 -0.028 0.000 1.021 72 K CB 1.711 34.190 32.500 -0.035 0.000 1.233 72 K HN -0.025 nan 8.250 nan 0.000 0.497 73 P HA -0.031 nan 4.420 nan 0.000 0.239 73 P C 1.069 178.357 177.300 -0.020 0.000 1.184 73 P CA 0.613 63.700 63.100 -0.021 0.000 0.760 73 P CB 0.284 31.972 31.700 -0.019 0.000 0.884 74 G N 0.389 109.177 108.800 -0.020 0.000 2.470 74 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 74 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 74 G C 1.400 176.289 174.900 -0.019 0.000 1.121 74 G CA 0.477 45.566 45.100 -0.018 0.000 0.766 74 G HN 0.258 nan 8.290 nan 0.000 0.553 75 V N 0.528 120.428 119.914 -0.023 0.000 3.125 75 V HA -0.025 4.095 4.120 0.000 0.000 0.249 75 V C 2.716 178.799 176.094 -0.019 0.000 1.113 75 V CA 1.079 63.365 62.300 -0.022 0.000 1.106 75 V CB 0.675 32.480 31.823 -0.031 0.000 0.768 75 V HN 0.343 nan 8.190 nan 0.000 0.468 76 V N -2.293 117.610 119.914 -0.019 0.000 3.461 76 V HA 0.167 4.287 4.120 0.000 0.000 0.267 76 V C 1.548 177.633 176.094 -0.014 0.000 1.186 76 V CA 1.511 63.801 62.300 -0.016 0.000 1.154 76 V CB -0.412 31.400 31.823 -0.017 0.000 0.802 76 V HN 0.472 nan 8.190 nan 0.000 0.474 77 I N -0.251 120.310 120.570 -0.015 0.000 4.312 77 I HA 0.517 4.687 4.170 0.000 0.000 0.324 77 I C 1.929 178.039 176.117 -0.011 0.000 1.298 77 I CA 0.652 61.944 61.300 -0.013 0.000 1.231 77 I CB 0.403 38.394 38.000 -0.014 0.000 1.152 77 I HN 0.437 nan 8.210 nan 0.000 0.421 78 G N 3.063 111.857 108.800 -0.011 0.000 2.889 78 G HA2 -0.282 3.678 3.960 0.000 0.000 0.308 78 G HA3 -0.282 3.678 3.960 0.000 0.000 0.308 78 G C 0.231 175.125 174.900 -0.009 0.000 1.248 78 G CA 0.373 45.468 45.100 -0.010 0.000 0.982 78 G HN 0.382 nan 8.290 nan 0.000 0.571 79 R N 1.124 121.619 120.500 -0.008 0.000 2.518 79 R HA 0.562 4.902 4.340 0.000 0.000 0.296 79 R C 0.913 177.208 176.300 -0.007 0.000 1.080 79 R CA 0.371 56.466 56.100 -0.008 0.000 0.922 79 R CB 0.681 30.977 30.300 -0.007 0.000 1.184 79 R HN 2.501 nan 8.270 nan 0.000 0.445 80 G N 1.852 110.647 108.800 -0.008 0.000 3.163 80 G HA2 -0.293 3.667 3.960 0.000 0.000 0.227 80 G HA3 -0.293 3.667 3.960 0.000 0.000 0.227 80 G C 0.451 175.346 174.900 -0.008 0.000 1.300 80 G CA 0.542 45.637 45.100 -0.008 0.000 0.867 80 G HN 1.674 nan 8.290 nan 0.000 0.533 81 G N -1.010 107.785 108.800 -0.008 0.000 3.100 81 G HA2 0.567 4.527 3.960 0.000 0.000 0.233 81 G HA3 0.567 4.527 3.960 0.000 0.000 0.233 81 G C -0.325 174.570 174.900 -0.008 0.000 3.794 81 G CA 0.894 45.989 45.100 -0.009 0.000 0.453 81 G HN 0.684 nan 8.290 nan 0.000 0.329 82 E N 0.172 120.367 120.200 -0.008 0.000 3.027 82 E HA 0.072 4.422 4.350 0.000 0.000 0.221 82 E C 2.022 178.618 176.600 -0.007 0.000 1.070 82 E CA -0.282 56.114 56.400 -0.007 0.000 1.705 82 E CB 0.402 30.098 29.700 -0.006 0.000 1.998 82 E HN 0.258 nan 8.360 nan 0.000 0.976 83 R N 1.932 122.428 120.500 -0.007 0.000 2.070 83 R HA -0.092 4.248 4.340 0.000 0.000 0.233 83 R C 2.178 178.473 176.300 -0.008 0.000 1.137 83 R CA 1.576 57.672 56.100 -0.007 0.000 0.945 83 R CB -0.673 29.623 30.300 -0.008 0.000 0.845 83 R HN 0.218 nan 8.270 nan 0.000 0.430 84 I N 0.618 121.182 120.570 -0.010 0.000 2.286 84 I HA -0.160 4.011 4.170 0.000 0.000 0.248 84 I C 1.815 177.925 176.117 -0.012 0.000 1.115 84 I CA 1.535 62.827 61.300 -0.012 0.000 1.392 84 I CB -0.295 37.697 38.000 -0.014 0.000 1.065 84 I HN 0.094 nan 8.210 nan 0.000 0.418 85 R N 0.428 120.922 120.500 -0.011 0.000 2.070 85 R HA -0.099 4.242 4.340 0.000 0.000 0.233 85 R C 2.389 178.683 176.300 -0.010 0.000 1.137 85 R CA 2.026 58.120 56.100 -0.011 0.000 0.945 85 R CB -1.354 28.940 30.300 -0.010 0.000 0.845 85 R HN 0.506 nan 8.270 nan 0.000 0.430 86 V N -1.173 118.736 119.914 -0.008 0.000 2.759 86 V HA -0.090 4.030 4.120 0.000 0.000 0.256 86 V C 1.870 177.960 176.094 -0.007 0.000 1.080 86 V CA 1.455 63.751 62.300 -0.007 0.000 1.101 86 V CB -0.650 31.170 31.823 -0.005 0.000 0.698 86 V HN 0.185 nan 8.190 nan 0.000 0.477 87 L N -0.200 121.018 121.223 -0.007 0.000 2.056 87 L HA -0.040 4.300 4.340 0.000 0.000 0.207 87 L C 3.095 179.959 176.870 -0.010 0.000 1.078 87 L CA 1.775 56.611 54.840 -0.007 0.000 0.749 87 L CB -0.512 41.543 42.059 -0.006 0.000 0.901 87 L HN 0.224 nan 8.230 nan 0.000 0.433 88 R N -0.187 120.306 120.500 -0.012 0.000 2.152 88 R HA -0.196 4.144 4.340 0.000 0.000 0.232 88 R C 2.126 178.417 176.300 -0.015 0.000 1.117 88 R CA 1.224 57.315 56.100 -0.016 0.000 0.981 88 R CB -0.190 30.100 30.300 -0.017 0.000 0.870 88 R HN 0.285 nan 8.270 nan 0.000 0.451 89 E N 1.592 121.785 120.200 -0.012 0.000 2.007 89 E HA -0.197 4.153 4.350 0.000 0.000 0.194 89 E C 1.627 178.221 176.600 -0.011 0.000 0.999 89 E CA 1.580 57.973 56.400 -0.011 0.000 0.811 89 E CB -0.083 29.611 29.700 -0.009 0.000 0.762 89 E HN 0.121 nan 8.360 nan 0.000 0.450 90 E N 0.571 120.766 120.200 -0.008 0.000 2.204 90 E HA -0.157 4.194 4.350 0.000 0.000 0.195 90 E C 2.286 178.880 176.600 -0.010 0.000 0.990 90 E CA 0.624 57.020 56.400 -0.007 0.000 0.821 90 E CB -0.397 29.301 29.700 -0.004 0.000 0.750 90 E HN 0.379 nan 8.360 nan 0.000 0.477 91 L N 0.468 121.684 121.223 -0.012 0.000 1.948 91 L HA -0.146 4.194 4.340 0.000 0.000 0.212 91 L C 2.221 179.078 176.870 -0.021 0.000 1.074 91 L CA 1.566 56.395 54.840 -0.017 0.000 0.753 91 L CB -0.337 41.709 42.059 -0.020 0.000 0.888 91 L HN 0.081 nan 8.230 nan 0.000 0.432 92 A N -0.947 121.860 122.820 -0.023 0.000 2.209 92 A HA -0.195 4.125 4.320 0.000 0.000 0.212 92 A C 2.199 179.770 177.584 -0.020 0.000 1.158 92 A CA 1.203 53.225 52.037 -0.025 0.000 0.742 92 A CB -0.453 18.532 19.000 -0.026 0.000 0.790 92 A HN 0.441 nan 8.150 nan 0.000 0.472 93 K N -0.279 120.111 120.400 -0.016 0.000 2.097 93 K HA -0.050 4.270 4.320 0.000 0.000 0.206 93 K C 1.252 177.844 176.600 -0.013 0.000 1.049 93 K CA 1.446 57.725 56.287 -0.013 0.000 0.933 93 K CB -0.154 32.340 32.500 -0.010 0.000 0.717 93 K HN 0.539 nan 8.250 nan 0.000 0.442 94 L N -0.471 120.744 121.223 -0.014 0.000 2.672 94 L HA 0.120 4.460 4.340 0.000 0.000 0.236 94 L C 0.897 177.757 176.870 -0.017 0.000 1.092 94 L CA -0.183 54.650 54.840 -0.012 0.000 0.887 94 L CB 0.614 42.668 42.059 -0.009 0.000 1.168 94 L HN 0.064 nan 8.230 nan 0.000 0.502 95 T N -1.068 113.472 114.554 -0.023 0.000 2.973 95 T HA 0.469 4.819 4.350 0.000 0.000 0.308 95 T C 1.005 175.686 174.700 -0.032 0.000 1.177 95 T CA 0.258 62.339 62.100 -0.032 0.000 0.938 95 T CB 1.260 70.103 68.868 -0.042 0.000 1.791 95 T HN 0.168 nan 8.240 nan 0.000 0.581 96 G N -0.847 107.928 108.800 -0.041 0.000 2.818 96 G HA2 0.147 4.107 3.960 0.000 0.000 0.170 96 G HA3 0.147 4.107 3.960 0.000 0.000 0.170 96 G C 0.109 174.982 174.900 -0.044 0.000 1.345 96 G CA -0.357 44.720 45.100 -0.038 0.000 0.861 96 G HN 0.302 nan 8.290 nan 0.000 0.936 97 K N 1.597 121.963 120.400 -0.057 0.000 2.180 97 K HA 0.208 4.528 4.320 0.000 0.000 0.251 97 K C -0.299 176.269 176.600 -0.054 0.000 1.014 97 K CA -0.530 55.718 56.287 -0.065 0.000 0.913 97 K CB 0.424 32.867 32.500 -0.094 0.000 1.008 97 K HN 0.004 nan 8.250 nan 0.000 0.490 98 N N 1.853 120.523 118.700 -0.051 0.000 2.421 98 N HA 0.020 4.761 4.740 0.000 0.000 0.260 98 N C -0.029 175.454 175.510 -0.045 0.000 1.173 98 N CA -0.089 52.937 53.050 -0.041 0.000 0.960 98 N CB 0.034 38.500 38.487 -0.035 0.000 1.273 98 N HN 0.318 nan 8.380 nan 0.000 0.497 99 V N 0.062 119.951 119.914 -0.042 0.000 2.740 99 V HA 0.556 4.676 4.120 0.000 0.000 0.303 99 V C 0.599 176.672 176.094 -0.034 0.000 1.054 99 V CA -0.856 61.419 62.300 -0.041 0.000 1.106 99 V CB 0.801 32.603 31.823 -0.036 0.000 0.957 99 V HN 0.573 nan 8.190 nan 0.000 0.486 100 A N 5.780 128.579 122.820 -0.035 0.000 3.007 100 A HA 0.587 4.907 4.320 0.000 0.000 0.314 100 A C -0.533 177.032 177.584 -0.031 0.000 1.153 100 A CA -0.592 51.427 52.037 -0.030 0.000 0.780 100 A CB 0.214 19.197 19.000 -0.028 0.000 1.258 100 A HN 0.942 nan 8.150 nan 0.000 0.460 101 L N 2.422 123.627 121.223 -0.030 0.000 2.536 101 L HA 0.124 4.464 4.340 0.000 0.000 0.282 101 L C -0.109 176.738 176.870 -0.038 0.000 1.174 101 L CA -0.353 54.467 54.840 -0.032 0.000 0.989 101 L CB -0.155 41.888 42.059 -0.027 0.000 1.311 101 L HN 0.508 nan 8.230 nan 0.000 0.455 102 N N 3.092 121.763 118.700 -0.048 0.000 2.807 102 N HA 0.123 4.863 4.740 0.000 0.000 0.259 102 N C -0.179 175.277 175.510 -0.089 0.000 1.149 102 N CA -0.102 52.913 53.050 -0.058 0.000 1.042 102 N CB 0.925 39.380 38.487 -0.054 0.000 1.367 102 N HN 0.190 nan 8.380 nan 0.000 0.516 103 V N 1.651 121.522 119.914 -0.073 0.000 2.740 103 V HA 0.075 4.195 4.120 0.000 0.000 0.303 103 V C 0.602 176.639 176.094 -0.095 0.000 1.054 103 V CA 0.207 62.457 62.300 -0.083 0.000 1.106 103 V CB 1.082 32.875 31.823 -0.050 0.000 0.957 103 V HN 0.492 nan 8.190 nan 0.000 0.486 104 Q N 2.718 122.445 119.800 -0.120 0.000 2.309 104 Q HA 0.339 4.679 4.340 0.000 0.000 0.273 104 Q C -0.387 175.604 176.000 -0.015 0.000 1.040 104 Q CA -0.533 55.219 55.803 -0.084 0.000 0.834 104 Q CB 2.540 31.189 28.738 -0.149 0.000 1.345 104 Q HN 0.933 nan 8.270 nan 0.000 0.414 105 E N 0.842 121.050 120.200 0.013 0.000 3.056 105 E HA 0.322 4.672 4.350 0.000 0.000 0.275 105 E C -0.909 175.730 176.600 0.065 0.000 1.468 105 E CA -0.235 56.181 56.400 0.027 0.000 1.219 105 E CB 0.760 30.469 29.700 0.014 0.000 1.119 105 E HN 0.339 nan 8.360 nan 0.000 0.710 106 V N 2.007 121.945 119.914 0.041 0.000 2.567 106 V HA 0.014 4.134 4.120 0.000 0.000 0.298 106 V C 0.007 176.110 176.094 0.015 0.000 1.047 106 V CA -0.627 61.697 62.300 0.038 0.000 0.880 106 V CB 1.480 33.319 31.823 0.027 0.000 1.009 106 V HN 0.630 nan 8.190 nan 0.000 0.429 107 Q N 2.116 121.924 119.800 0.012 0.000 2.248 107 Q HA -0.070 4.270 4.340 0.000 0.000 0.208 107 Q C 0.889 176.886 176.000 -0.005 0.000 0.984 107 Q CA 1.476 57.280 55.803 0.003 0.000 0.875 107 Q CB -0.023 28.715 28.738 0.000 0.000 0.910 107 Q HN 0.671 nan 8.270 nan 0.000 0.433 108 N N -1.580 117.114 118.700 -0.009 0.000 2.905 108 N HA 0.047 4.787 4.740 0.000 0.000 0.255 108 N C -2.605 172.893 175.510 -0.019 0.000 1.199 108 N CA -0.870 52.172 53.050 -0.015 0.000 0.911 108 N CB 1.318 39.795 38.487 -0.016 0.000 1.550 108 N HN -0.198 nan 8.380 nan 0.000 0.599 109 P HA -0.039 nan 4.420 nan 0.000 0.222 109 P C 0.602 177.884 177.300 -0.030 0.000 1.147 109 P CA 0.884 63.968 63.100 -0.027 0.000 0.790 109 P CB 0.530 32.209 31.700 -0.034 0.000 0.780 110 N N 0.101 118.784 118.700 -0.028 0.000 2.331 110 N HA -0.027 4.713 4.740 0.000 0.000 0.180 110 N C 1.714 177.210 175.510 -0.023 0.000 1.019 110 N CA 0.862 53.896 53.050 -0.027 0.000 0.881 110 N CB -0.627 37.846 38.487 -0.024 0.000 0.972 110 N HN 0.291 nan 8.380 nan 0.000 0.435 111 L N -0.425 120.785 121.223 -0.022 0.000 2.592 111 L HA 0.174 4.514 4.340 0.000 0.000 0.227 111 L C 0.706 177.560 176.870 -0.026 0.000 1.127 111 L CA -0.043 54.784 54.840 -0.021 0.000 0.884 111 L CB 0.142 42.187 42.059 -0.024 0.000 1.065 111 L HN -0.081 nan 8.230 nan 0.000 0.457 112 S N 0.158 115.842 115.700 -0.028 0.000 2.411 112 S HA 0.461 4.931 4.470 0.000 0.000 0.294 112 S C 1.156 175.737 174.600 -0.032 0.000 1.115 112 S CA -0.071 58.111 58.200 -0.031 0.000 1.071 112 S CB 1.489 64.672 63.200 -0.029 0.000 0.967 112 S HN 0.276 nan 8.310 nan 0.000 0.488 113 A N 7.995 130.795 122.820 -0.035 0.000 1.865 113 A HA 0.042 4.362 4.320 0.000 0.000 0.217 113 A C -0.579 176.967 177.584 -0.062 0.000 1.191 113 A CA 1.456 53.461 52.037 -0.054 0.000 0.623 113 A CB -1.810 17.146 19.000 -0.073 0.000 0.826 113 A HN 0.673 nan 8.150 nan 0.000 0.444 114 P HA -0.142 nan 4.420 nan 0.000 0.216 114 P C 1.443 178.733 177.300 -0.016 0.000 1.150 114 P CA 0.955 64.046 63.100 -0.015 0.000 0.843 114 P CB -0.134 31.583 31.700 0.028 0.000 0.787 115 L N -1.462 119.749 121.223 -0.020 0.000 2.044 115 L HA -0.111 4.229 4.340 0.000 0.000 0.205 115 L C 2.373 179.219 176.870 -0.041 0.000 1.075 115 L CA 1.149 55.973 54.840 -0.028 0.000 0.747 115 L CB -1.109 40.930 42.059 -0.034 0.000 0.903 115 L HN -0.157 nan 8.230 nan 0.000 0.435 116 V N 0.258 120.145 119.914 -0.046 0.000 2.332 116 V HA -0.315 3.805 4.120 0.000 0.000 0.248 116 V C 2.712 178.770 176.094 -0.060 0.000 1.055 116 V CA 1.887 64.157 62.300 -0.051 0.000 1.038 116 V CB -1.017 30.779 31.823 -0.046 0.000 0.651 116 V HN 0.479 nan 8.190 nan 0.000 0.450 117 A N -0.442 122.336 122.820 -0.071 0.000 1.832 117 A HA -0.253 4.067 4.320 0.000 0.000 0.214 117 A C 2.173 179.709 177.584 -0.080 0.000 1.200 117 A CA 1.735 53.718 52.037 -0.090 0.000 0.610 117 A CB -0.609 18.313 19.000 -0.131 0.000 0.842 117 A HN 0.575 nan 8.150 nan 0.000 0.444 118 Q N -0.773 118.996 119.800 -0.052 0.000 2.248 118 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 118 Q C 2.242 178.247 176.000 0.008 0.000 0.984 118 Q CA 1.624 57.429 55.803 0.002 0.000 0.875 118 Q CB -0.245 28.566 28.738 0.121 0.000 0.910 118 Q HN 0.682 nan 8.270 nan 0.000 0.433 119 R N 0.392 120.874 120.500 -0.031 0.000 2.064 119 R HA -0.137 4.203 4.340 0.000 0.000 0.228 119 R C 2.087 178.341 176.300 -0.076 0.000 1.144 119 R CA 1.676 57.742 56.100 -0.056 0.000 0.932 119 R CB -0.236 30.022 30.300 -0.070 0.000 0.833 119 R HN 0.118 nan 8.270 nan 0.000 0.429 120 V N 1.462 121.329 119.914 -0.079 0.000 2.515 120 V HA -0.171 3.949 4.120 0.000 0.000 0.250 120 V C 2.540 178.592 176.094 -0.070 0.000 1.058 120 V CA 1.720 63.968 62.300 -0.086 0.000 1.064 120 V CB -0.824 30.958 31.823 -0.068 0.000 0.675 120 V HN 0.580 nan 8.190 nan 0.000 0.461 121 A N -0.216 122.565 122.820 -0.066 0.000 1.940 121 A HA -0.290 4.030 4.320 0.000 0.000 0.219 121 A C 2.328 179.882 177.584 -0.050 0.000 1.176 121 A CA 2.064 54.060 52.037 -0.067 0.000 0.631 121 A CB -0.461 18.474 19.000 -0.108 0.000 0.814 121 A HN 0.633 nan 8.150 nan 0.000 0.446 122 E N -0.314 119.862 120.200 -0.040 0.000 2.107 122 E HA -0.224 4.126 4.350 0.000 0.000 0.191 122 E C 2.111 178.688 176.600 -0.039 0.000 0.982 122 E CA 1.104 57.490 56.400 -0.022 0.000 0.809 122 E CB -0.174 29.530 29.700 0.006 0.000 0.756 122 E HN 0.781 nan 8.360 nan 0.000 0.459 123 Q N 0.320 120.057 119.800 -0.104 0.000 2.096 123 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 123 Q C 2.376 178.406 176.000 0.051 0.000 0.982 123 Q CA 1.731 57.419 55.803 -0.193 0.000 0.850 123 Q CB -0.192 28.347 28.738 -0.331 0.000 0.901 123 Q HN 0.430 nan 8.270 nan 0.000 0.422 124 I N 0.819 121.420 120.570 0.051 0.000 2.286 124 I HA -0.263 3.907 4.170 0.000 0.000 0.248 124 I C 1.987 178.164 176.117 0.101 0.000 1.115 124 I CA 1.247 62.610 61.300 0.104 0.000 1.392 124 I CB -0.363 37.675 38.000 0.064 0.000 1.065 124 I HN 0.245 nan 8.210 nan 0.000 0.418 125 E N 0.699 120.927 120.200 0.048 0.000 2.110 125 E HA -0.165 4.185 4.350 0.000 0.000 0.193 125 E C 1.665 178.310 176.600 0.075 0.000 0.988 125 E CA 0.739 57.153 56.400 0.022 0.000 0.804 125 E CB -0.025 29.670 29.700 -0.009 0.000 0.745 125 E HN 0.320 nan 8.360 nan 0.000 0.458 126 R N 1.056 121.642 120.500 0.144 0.000 2.346 126 R HA 0.113 4.453 4.340 0.000 0.000 0.225 126 R C -0.385 176.088 176.300 0.288 0.000 0.987 126 R CA -0.041 56.196 56.100 0.228 0.000 1.106 126 R CB -0.461 30.020 30.300 0.301 0.000 1.090 126 R HN 0.042 nan 8.270 nan 0.000 0.502 127 R N -0.359 120.273 120.500 0.219 0.000 2.331 127 R HA -0.193 4.147 4.340 0.000 0.000 0.335 127 R C -1.019 175.331 176.300 0.083 0.000 1.089 127 R CA 0.576 56.759 56.100 0.138 0.000 0.921 127 R CB -1.845 28.481 30.300 0.043 0.000 2.657 127 R HN 0.090 nan 8.270 nan 0.000 0.496 128 F N -0.080 119.889 119.950 0.032 0.000 2.692 128 F HA 0.653 5.180 4.527 0.000 0.000 0.320 128 F C 0.287 176.101 175.800 0.023 0.000 1.123 128 F CA -0.726 57.287 58.000 0.022 0.000 0.961 128 F CB 1.375 40.384 39.000 0.015 0.000 1.383 128 F HN 0.385 nan 8.300 nan 0.000 0.483 129 A N 1.460 124.413 122.820 0.222 0.000 2.526 129 A HA 0.314 4.634 4.320 0.000 0.000 0.287 129 A C 0.866 178.525 177.584 0.125 0.000 1.232 129 A CA -0.004 52.110 52.037 0.128 0.000 0.900 129 A CB -0.824 18.240 19.000 0.107 0.000 1.077 129 A HN 0.662 nan 8.150 nan 0.000 0.535 130 V N 4.008 123.983 119.914 0.101 0.000 2.332 130 V HA -0.277 3.843 4.120 0.000 0.000 0.248 130 V C 2.667 178.797 176.094 0.059 0.000 1.055 130 V CA 2.464 64.814 62.300 0.084 0.000 1.038 130 V CB -0.863 31.008 31.823 0.078 0.000 0.651 130 V HN 1.025 nan 8.190 nan 0.000 0.450 131 R N 0.288 120.819 120.500 0.052 0.000 2.070 131 R HA -0.183 4.157 4.340 0.000 0.000 0.232 131 R C 2.522 178.840 176.300 0.030 0.000 1.138 131 R CA 2.129 58.252 56.100 0.039 0.000 0.936 131 R CB -0.311 30.011 30.300 0.037 0.000 0.839 131 R HN 0.354 nan 8.270 nan 0.000 0.429 132 R N -0.151 120.371 120.500 0.037 0.000 2.189 132 R HA 0.007 4.347 4.340 0.000 0.000 0.218 132 R C 2.044 178.359 176.300 0.024 0.000 1.074 132 R CA 0.956 57.074 56.100 0.029 0.000 0.991 132 R CB -0.105 30.218 30.300 0.037 0.000 0.883 132 R HN 0.369 nan 8.270 nan 0.000 0.457 133 A N 0.864 123.706 122.820 0.036 0.000 1.933 133 A HA -0.145 4.175 4.320 0.000 0.000 0.218 133 A C 1.981 179.557 177.584 -0.013 0.000 1.175 133 A CA 1.234 53.280 52.037 0.014 0.000 0.628 133 A CB -0.370 18.647 19.000 0.028 0.000 0.814 133 A HN 0.329 nan 8.150 nan 0.000 0.444 134 I N -1.099 119.465 120.570 -0.010 0.000 2.353 134 I HA -0.159 4.011 4.170 0.000 0.000 0.248 134 I C 2.523 178.614 176.117 -0.044 0.000 1.119 134 I CA 1.067 62.348 61.300 -0.032 0.000 1.417 134 I CB -0.279 37.700 38.000 -0.035 0.000 1.078 134 I HN 0.203 nan 8.210 nan 0.000 0.421 135 K N 1.380 121.761 120.400 -0.031 0.000 2.026 135 K HA -0.187 4.133 4.320 0.000 0.000 0.208 135 K C 2.012 178.594 176.600 -0.029 0.000 1.048 135 K CA 1.742 58.009 56.287 -0.033 0.000 0.929 135 K CB -0.179 32.312 32.500 -0.015 0.000 0.713 135 K HN 0.422 nan 8.250 nan 0.000 0.439 136 Q N -0.429 119.359 119.800 -0.020 0.000 2.167 136 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 136 Q C 2.059 178.041 176.000 -0.030 0.000 0.970 136 Q CA 1.181 56.972 55.803 -0.020 0.000 0.855 136 Q CB -0.084 28.645 28.738 -0.014 0.000 0.911 136 Q HN 0.339 nan 8.270 nan 0.000 0.438 137 A N 0.560 123.358 122.820 -0.037 0.000 1.877 137 A HA -0.134 4.186 4.320 0.000 0.000 0.216 137 A C 2.328 179.888 177.584 -0.040 0.000 1.186 137 A CA 1.361 53.372 52.037 -0.043 0.000 0.620 137 A CB -0.696 18.275 19.000 -0.048 0.000 0.822 137 A HN 0.201 nan 8.150 nan 0.000 0.443 138 V N -0.076 119.810 119.914 -0.047 0.000 2.427 138 V HA -0.230 3.890 4.120 0.000 0.000 0.248 138 V C 2.697 178.771 176.094 -0.034 0.000 1.051 138 V CA 2.232 64.502 62.300 -0.049 0.000 1.048 138 V CB -0.679 31.094 31.823 -0.082 0.000 0.666 138 V HN 0.702 nan 8.190 nan 0.000 0.456 139 Q N 0.577 120.358 119.800 -0.031 0.000 2.224 139 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 139 Q C 2.246 178.237 176.000 -0.016 0.000 0.970 139 Q CA 1.609 57.400 55.803 -0.020 0.000 0.865 139 Q CB -0.409 28.319 28.738 -0.017 0.000 0.922 139 Q HN 0.579 nan 8.270 nan 0.000 0.445 140 R N -0.872 119.616 120.500 -0.020 0.000 2.066 140 R HA -0.077 4.263 4.340 0.000 0.000 0.232 140 R C 1.806 178.097 176.300 -0.015 0.000 1.131 140 R CA 1.600 57.689 56.100 -0.019 0.000 0.955 140 R CB -0.118 30.166 30.300 -0.026 0.000 0.851 140 R HN 0.251 nan 8.270 nan 0.000 0.432 141 V N 1.079 120.985 119.914 -0.014 0.000 2.379 141 V HA -0.222 3.898 4.120 0.000 0.000 0.245 141 V C 2.506 178.601 176.094 0.002 0.000 1.044 141 V CA 1.347 63.643 62.300 -0.007 0.000 1.036 141 V CB -0.333 31.488 31.823 -0.003 0.000 0.664 141 V HN 0.318 nan 8.190 nan 0.000 0.453 142 M N -0.189 119.413 119.600 0.004 0.000 2.099 142 M HA -0.131 4.349 4.480 0.000 0.000 0.262 142 M C 2.187 178.492 176.300 0.009 0.000 1.067 142 M CA 1.600 56.907 55.300 0.013 0.000 1.124 142 M CB -1.137 31.469 32.600 0.010 0.000 1.353 142 M HN 0.424 nan 8.290 nan 0.000 0.410 143 E N -0.351 119.851 120.200 0.002 0.000 2.347 143 E HA -0.123 4.227 4.350 0.000 0.000 0.196 143 E C 2.081 178.681 176.600 -0.000 0.000 1.008 143 E CA 0.836 57.237 56.400 0.001 0.000 0.852 143 E CB 0.243 29.942 29.700 -0.002 0.000 0.783 143 E HN 0.344 nan 8.360 nan 0.000 0.505 144 S N -1.314 114.385 115.700 -0.002 0.000 2.338 144 S HA -0.039 4.431 4.470 0.000 0.000 0.218 144 S C 1.469 176.067 174.600 -0.003 0.000 1.032 144 S CA 1.682 59.879 58.200 -0.005 0.000 0.999 144 S CB 0.096 63.291 63.200 -0.009 0.000 0.905 144 S HN 0.440 nan 8.310 nan 0.000 0.439 145 G N -0.744 108.056 108.800 -0.001 0.000 4.589 145 G HA2 0.386 4.346 3.960 0.000 0.000 0.218 145 G HA3 0.386 4.346 3.960 0.000 0.000 0.218 145 G C 0.138 175.039 174.900 0.001 0.000 0.678 145 G CA 0.305 45.404 45.100 -0.001 0.000 0.859 145 G HN 0.760 nan 8.290 nan 0.000 0.650 146 A N 0.507 123.331 122.820 0.007 0.000 2.364 146 A HA 0.670 4.990 4.320 0.000 0.000 0.258 146 A C 0.962 178.576 177.584 0.050 0.000 1.131 146 A CA 0.719 52.766 52.037 0.017 0.000 0.800 146 A CB 0.271 19.288 19.000 0.030 0.000 1.086 146 A HN 0.193 nan 8.150 nan 0.000 0.508 147 K N -0.791 119.671 120.400 0.104 0.000 2.533 147 K HA 0.346 4.666 4.320 0.000 0.000 0.202 147 K C -0.012 176.788 176.600 0.334 0.000 1.096 147 K CA 0.590 57.002 56.287 0.207 0.000 1.056 147 K CB 1.136 33.779 32.500 0.239 0.000 0.890 147 K HN 0.955 nan 8.250 nan 0.000 0.552 148 G N 0.799 109.755 108.800 0.260 0.000 2.476 148 G HA2 0.555 4.515 3.960 0.000 0.000 0.309 148 G HA3 0.555 4.515 3.960 0.000 0.000 0.309 148 G C -1.879 173.115 174.900 0.156 0.000 1.575 148 G CA -0.461 44.769 45.100 0.217 0.000 0.913 148 G HN 0.097 nan 8.290 nan 0.000 0.623 149 A N 1.479 124.347 122.820 0.080 0.000 2.539 149 A HA 0.988 5.308 4.320 0.000 0.000 0.296 149 A C -0.694 176.889 177.584 -0.001 0.000 1.073 149 A CA -0.849 51.218 52.037 0.050 0.000 0.700 149 A CB 2.422 21.429 19.000 0.013 0.000 1.296 149 A HN 1.083 nan 8.150 nan 0.000 0.405 150 K N 1.037 121.446 120.400 0.015 0.000 2.575 150 K HA 0.564 4.884 4.320 0.000 0.000 0.255 150 K C -2.263 174.344 176.600 0.013 0.000 0.953 150 K CA -0.330 55.922 56.287 -0.058 0.000 0.840 150 K CB 1.979 34.439 32.500 -0.067 0.000 1.303 150 K HN 0.612 nan 8.250 nan 0.000 0.438 151 V N 5.394 125.249 119.914 -0.099 0.000 2.808 151 V HA 0.601 4.721 4.120 0.000 0.000 0.308 151 V C -0.840 175.214 176.094 -0.067 0.000 1.099 151 V CA -0.732 61.544 62.300 -0.040 0.000 0.920 151 V CB 1.996 33.786 31.823 -0.056 0.000 1.014 151 V HN 0.687 nan 8.190 nan 0.000 0.425 152 I N 4.747 125.331 120.570 0.023 0.000 2.548 152 I HA 0.516 4.686 4.170 0.000 0.000 0.287 152 I C -0.433 175.732 176.117 0.080 0.000 1.103 152 I CA -0.870 60.464 61.300 0.058 0.000 1.049 152 I CB 2.208 40.285 38.000 0.128 0.000 1.232 152 I HN 0.525 nan 8.210 nan 0.000 0.429 153 V N 2.807 122.762 119.914 0.069 0.000 2.966 153 V HA 0.950 5.070 4.120 0.000 0.000 0.317 153 V C -0.007 176.143 176.094 0.093 0.000 1.070 153 V CA -0.382 61.961 62.300 0.072 0.000 1.008 153 V CB 1.752 33.607 31.823 0.053 0.000 1.070 153 V HN 0.850 nan 8.190 nan 0.000 0.457 154 S N 0.384 116.141 115.700 0.095 0.000 2.535 154 S HA 0.968 5.438 4.470 0.000 0.000 0.272 154 S C -0.168 174.489 174.600 0.096 0.000 1.149 154 S CA 0.025 58.283 58.200 0.098 0.000 0.888 154 S CB 1.081 64.346 63.200 0.107 0.000 1.110 154 S HN 2.764 nan 8.310 nan 0.000 0.463 155 G N 1.855 110.711 108.800 0.092 0.000 2.316 155 G HA2 0.107 4.067 3.960 0.000 0.000 0.349 155 G HA3 0.107 4.067 3.960 0.000 0.000 0.349 155 G C -1.510 173.453 174.900 0.105 0.000 1.274 155 G CA -1.225 43.937 45.100 0.102 0.000 1.018 155 G HN 0.850 nan 8.290 nan 0.000 0.486 156 R N 0.748 121.332 120.500 0.141 0.000 2.606 156 R HA 0.160 4.500 4.340 0.000 0.000 0.276 156 R C 0.579 176.919 176.300 0.066 0.000 1.416 156 R CA -0.236 55.913 56.100 0.082 0.000 1.064 156 R CB -0.277 30.064 30.300 0.069 0.000 1.117 156 R HN 0.343 nan 8.270 nan 0.000 0.543 157 I N 2.982 123.575 120.570 0.038 0.000 2.769 157 I HA -0.108 4.062 4.170 0.000 0.000 0.285 157 I C 1.713 177.807 176.117 -0.038 0.000 1.173 157 I CA 1.143 62.466 61.300 0.038 0.000 1.389 157 I CB -0.636 37.384 38.000 0.033 0.000 1.404 157 I HN 0.958 nan 8.210 nan 0.000 0.544 158 G N 5.688 114.482 108.800 -0.011 0.000 2.609 158 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 158 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 158 G C 0.896 175.489 174.900 -0.513 0.000 1.177 158 G CA 0.392 45.429 45.100 -0.104 0.000 0.707 158 G HN 1.597 nan 8.290 nan 0.000 0.513 159 G N -0.954 107.470 108.800 -0.627 0.000 3.216 159 G HA2 0.506 4.466 3.960 0.000 0.000 0.221 159 G HA3 0.506 4.466 3.960 0.000 0.000 0.221 159 G C 0.334 175.005 174.900 -0.382 0.000 0.949 159 G CA 1.067 45.623 45.100 -0.906 0.000 0.952 159 G HN 2.067 nan 8.290 nan 0.000 0.657 160 A N 0.338 123.022 122.820 -0.226 0.000 2.425 160 A HA 0.653 4.973 4.320 0.000 0.000 0.242 160 A C 1.246 178.782 177.584 -0.079 0.000 1.077 160 A CA 0.857 52.825 52.037 -0.116 0.000 0.781 160 A CB 0.406 19.364 19.000 -0.070 0.000 1.020 160 A HN 0.395 nan 8.150 nan 0.000 0.494 161 E N 0.404 120.575 120.200 -0.048 0.000 2.001 161 E HA -0.178 4.172 4.350 0.000 0.000 0.195 161 E C 0.630 177.226 176.600 -0.007 0.000 1.002 161 E CA 1.173 57.560 56.400 -0.022 0.000 0.819 161 E CB -0.174 29.517 29.700 -0.015 0.000 0.769 161 E HN 0.752 nan 8.360 nan 0.000 0.454 162 Q N 0.842 120.639 119.800 -0.006 0.000 2.361 162 Q HA 0.154 4.494 4.340 0.000 0.000 0.276 162 Q C -0.728 175.278 176.000 0.010 0.000 1.022 162 Q CA 0.062 55.867 55.803 0.004 0.000 0.898 162 Q CB 0.914 29.653 28.738 0.003 0.000 1.246 162 Q HN 0.248 nan 8.270 nan 0.000 0.410 163 A N 4.045 126.878 122.820 0.021 0.000 2.325 163 A HA 0.581 4.902 4.320 0.000 0.000 0.260 163 A C -0.126 177.477 177.584 0.032 0.000 1.133 163 A CA 0.262 52.318 52.037 0.033 0.000 0.801 163 A CB 0.390 19.413 19.000 0.039 0.000 1.092 163 A HN 0.834 nan 8.150 nan 0.000 0.504 164 R N -2.162 118.364 120.500 0.044 0.000 2.765 164 R HA 0.507 4.847 4.340 0.000 0.000 0.277 164 R C -1.763 174.575 176.300 0.064 0.000 1.028 164 R CA 0.108 56.237 56.100 0.047 0.000 0.860 164 R CB 1.425 31.748 30.300 0.039 0.000 1.270 164 R HN 0.934 nan 8.270 nan 0.000 0.484 165 T N 1.038 115.635 114.554 0.073 0.000 3.170 165 T HA 0.261 4.611 4.350 0.000 0.000 0.315 165 T C -1.655 173.117 174.700 0.119 0.000 0.967 165 T CA -0.528 61.630 62.100 0.096 0.000 1.024 165 T CB 1.257 70.186 68.868 0.101 0.000 1.018 165 T HN 0.520 nan 8.240 nan 0.000 0.449 166 E N 4.097 124.368 120.200 0.118 0.000 2.089 166 E HA 0.394 4.744 4.350 0.000 0.000 0.284 166 E C -1.251 175.453 176.600 0.172 0.000 1.023 166 E CA -0.533 55.945 56.400 0.130 0.000 0.819 166 E CB 0.409 30.160 29.700 0.085 0.000 1.076 166 E HN 0.641 nan 8.360 nan 0.000 0.396 167 W N 4.598 125.910 121.300 0.019 0.000 2.365 167 W HA 0.619 5.279 4.660 0.000 0.000 0.316 167 W C -1.040 175.486 176.519 0.012 0.000 1.164 167 W CA -0.352 57.001 57.345 0.013 0.000 1.204 167 W CB 0.923 30.386 29.460 0.003 0.000 1.213 167 W HN 0.578 nan 8.180 nan 0.000 0.539 168 A N 4.312 126.683 122.820 -0.748 0.000 2.547 168 A HA 0.847 5.167 4.320 0.000 0.000 0.298 168 A C -1.424 175.679 177.584 -0.802 0.000 1.062 168 A CA -0.076 51.533 52.037 -0.712 0.000 0.748 168 A CB 0.561 19.399 19.000 -0.270 0.000 1.288 168 A HN 1.616 nan 8.150 nan 0.000 0.396 169 A N 1.214 123.570 122.820 -0.772 0.000 2.511 169 A HA 0.925 5.245 4.320 0.000 0.000 0.293 169 A C -1.019 176.400 177.584 -0.274 0.000 1.098 169 A CA 0.041 51.789 52.037 -0.481 0.000 0.643 169 A CB 1.152 19.832 19.000 -0.532 0.000 1.302 169 A HN 1.579 nan 8.150 nan 0.000 0.446 170 Q N -1.277 118.439 119.800 -0.140 0.000 2.756 170 Q HA 0.499 4.839 4.340 0.000 0.000 0.295 170 Q C 0.221 176.212 176.000 -0.015 0.000 0.903 170 Q CA 0.426 56.195 55.803 -0.058 0.000 0.768 170 Q CB 1.641 30.352 28.738 -0.046 0.000 1.472 170 Q HN 2.884 nan 8.270 nan 0.000 0.416 171 G N 1.459 110.262 108.800 0.005 0.000 2.509 171 G HA2 -0.250 3.710 3.960 0.000 0.000 0.259 171 G HA3 -0.250 3.710 3.960 0.000 0.000 0.259 171 G C -0.997 173.900 174.900 -0.005 0.000 1.169 171 G CA 0.044 45.156 45.100 0.020 0.000 0.953 171 G HN 0.590 nan 8.290 nan 0.000 0.563 172 R N -0.899 119.582 120.500 -0.032 0.000 2.686 172 R HA 0.600 4.940 4.340 0.000 0.000 0.286 172 R C -0.991 175.201 176.300 -0.180 0.000 0.969 172 R CA -0.610 55.404 56.100 -0.144 0.000 0.898 172 R CB 2.487 32.617 30.300 -0.282 0.000 1.183 172 R HN 0.572 nan 8.270 nan 0.000 0.456 173 V N 2.812 122.643 119.914 -0.139 0.000 2.570 173 V HA 0.179 4.299 4.120 0.000 0.000 0.271 173 V C -2.334 173.725 176.094 -0.058 0.000 1.005 173 V CA -1.197 61.063 62.300 -0.066 0.000 1.111 173 V CB 0.954 32.774 31.823 -0.005 0.000 1.259 173 V HN 0.676 nan 8.190 nan 0.000 0.571 174 P HA 0.175 nan 4.420 nan 0.000 0.259 174 P C 1.009 178.348 177.300 0.065 0.000 1.635 174 P CA 0.167 63.247 63.100 -0.033 0.000 1.199 174 P CB 0.636 32.279 31.700 -0.095 0.000 1.850 175 L N 1.817 123.085 121.223 0.076 0.000 2.275 175 L HA -0.133 4.207 4.340 0.000 0.000 0.215 175 L C 1.811 178.654 176.870 -0.046 0.000 1.119 175 L CA 1.144 56.011 54.840 0.045 0.000 0.790 175 L CB -0.268 41.777 42.059 -0.024 0.000 0.919 175 L HN 0.443 nan 8.230 nan 0.000 0.443 176 H N -1.149 117.903 119.070 -0.031 0.000 2.529 176 H HA 0.063 4.619 4.556 0.000 0.000 0.277 176 H C 0.333 175.743 175.328 0.138 0.000 0.999 176 H CA 0.620 56.644 56.048 -0.040 0.000 1.256 176 H CB 0.015 29.754 29.762 -0.039 0.000 1.402 176 H HN 0.296 nan 8.280 nan 0.000 0.566 177 T N 1.851 116.557 114.554 0.253 0.000 2.909 177 T HA 0.096 4.446 4.350 0.000 0.000 0.289 177 T C 1.524 176.397 174.700 0.289 0.000 1.005 177 T CA -0.586 61.657 62.100 0.238 0.000 1.084 177 T CB 1.818 70.777 68.868 0.152 0.000 0.975 177 T HN -0.010 nan 8.240 nan 0.000 0.509 178 L N 1.699 123.037 121.223 0.192 0.000 2.130 178 L HA 0.108 4.448 4.340 0.000 0.000 0.200 178 L C 1.943 178.862 176.870 0.081 0.000 1.075 178 L CA 1.419 56.305 54.840 0.076 0.000 0.768 178 L CB -0.815 41.204 42.059 -0.066 0.000 0.933 178 L HN 0.714 nan 8.230 nan 0.000 0.451 179 R N 0.570 121.122 120.500 0.087 0.000 4.510 179 R HA 0.244 4.584 4.340 0.000 0.000 0.170 179 R C 0.632 177.037 176.300 0.176 0.000 1.906 179 R CA 0.635 56.790 56.100 0.092 0.000 1.492 179 R CB -0.398 29.948 30.300 0.076 0.000 1.383 179 R HN 0.178 nan 8.270 nan 0.000 0.823 180 A N 1.648 124.591 122.820 0.205 0.000 2.140 180 A HA 0.053 4.373 4.320 0.000 0.000 0.199 180 A C 0.627 178.300 177.584 0.147 0.000 1.416 180 A CA 0.047 52.316 52.037 0.387 0.000 1.018 180 A CB 0.171 19.459 19.000 0.481 0.000 1.117 180 A HN 0.617 nan 8.150 nan 0.000 0.480 181 N N -0.048 118.700 118.700 0.081 0.000 2.696 181 N HA -0.149 4.591 4.740 0.000 0.000 0.256 181 N C -0.824 174.700 175.510 0.022 0.000 1.031 181 N CA 0.636 53.689 53.050 0.005 0.000 0.730 181 N CB -1.740 36.706 38.487 -0.068 0.000 0.894 181 N HN 0.516 nan 8.380 nan 0.000 0.544 182 I N 0.331 120.971 120.570 0.117 0.000 2.297 182 I HA 0.147 4.317 4.170 0.000 0.000 0.291 182 I C 0.571 176.747 176.117 0.097 0.000 1.033 182 I CA -0.853 60.543 61.300 0.160 0.000 1.253 182 I CB 0.776 38.954 38.000 0.296 0.000 1.396 182 I HN 0.210 nan 8.210 nan 0.000 0.476 183 D N 5.782 126.214 120.400 0.052 0.000 2.390 183 D HA -0.015 4.625 4.640 0.000 0.000 0.249 183 D C -0.796 175.510 176.300 0.010 0.000 1.144 183 D CA 0.263 54.278 54.000 0.024 0.000 0.880 183 D CB 0.615 41.413 40.800 -0.003 0.000 1.182 183 D HN 0.290 nan 8.370 nan 0.000 0.451 184 Y N 1.735 121.963 120.300 -0.120 0.000 2.301 184 Y HA 0.497 5.047 4.550 0.000 0.000 0.325 184 Y C 0.565 176.417 175.900 -0.080 0.000 1.203 184 Y CA -0.305 57.682 58.100 -0.187 0.000 1.255 184 Y CB 1.630 40.049 38.460 -0.068 0.000 1.232 184 Y HN 0.374 nan 8.280 nan 0.000 0.501 185 G N 6.350 114.719 108.800 -0.719 0.000 3.881 185 G HA2 0.237 4.197 3.960 0.000 0.000 0.319 185 G HA3 0.237 4.197 3.960 0.000 0.000 0.319 185 G C -1.627 173.010 174.900 -0.438 0.000 1.472 185 G CA -0.370 44.496 45.100 -0.390 0.000 0.851 185 G HN 0.528 nan 8.290 nan 0.000 0.495 186 F N 2.420 122.099 119.950 -0.452 0.000 2.403 186 F HA 0.772 5.299 4.527 0.000 0.000 0.320 186 F C 0.212 175.964 175.800 -0.081 0.000 1.176 186 F CA -0.373 57.507 58.000 -0.199 0.000 1.206 186 F CB 1.634 40.699 39.000 0.107 0.000 1.235 186 F HN 0.642 nan 8.300 nan 0.000 0.565 187 A N 4.316 126.401 122.820 -1.225 0.000 2.590 187 A HA 0.542 4.862 4.320 0.000 0.000 0.296 187 A C -1.877 175.139 177.584 -0.946 0.000 1.050 187 A CA -0.852 50.665 52.037 -0.868 0.000 0.697 187 A CB 0.518 19.294 19.000 -0.373 0.000 1.277 187 A HN 0.611 nan 8.150 nan 0.000 0.411 188 L N 0.303 121.168 121.223 -0.597 0.000 2.642 188 L HA 0.878 5.218 4.340 0.000 0.000 0.229 188 L C 0.900 177.639 176.870 -0.218 0.000 1.179 188 L CA 0.448 55.082 54.840 -0.344 0.000 0.834 188 L CB 0.787 42.718 42.059 -0.213 0.000 1.515 188 L HN 1.582 nan 8.230 nan 0.000 0.512 189 A N 0.456 123.192 122.820 -0.141 0.000 2.480 189 A HA 0.343 4.664 4.320 0.000 0.000 0.302 189 A C -0.421 177.100 177.584 -0.105 0.000 1.151 189 A CA -0.677 51.296 52.037 -0.107 0.000 0.907 189 A CB 0.306 19.259 19.000 -0.079 0.000 1.487 189 A HN 0.607 nan 8.150 nan 0.000 0.396 190 R N 1.249 121.683 120.500 -0.110 0.000 2.489 190 R HA 0.473 4.813 4.340 0.000 0.000 0.287 190 R C 0.292 176.486 176.300 -0.177 0.000 1.053 190 R CA 1.014 57.039 56.100 -0.125 0.000 1.036 190 R CB 0.616 30.856 30.300 -0.100 0.000 0.966 190 R HN 0.767 nan 8.270 nan 0.000 0.432 191 T N -1.858 112.527 114.554 -0.281 0.000 2.903 191 T HA 0.166 4.516 4.350 0.000 0.000 0.299 191 T C 0.856 175.294 174.700 -0.436 0.000 1.093 191 T CA -0.958 60.847 62.100 -0.492 0.000 1.002 191 T CB 1.915 70.130 68.868 -1.089 0.000 1.127 191 T HN 0.414 nan 8.240 nan 0.000 0.488 192 T N 0.945 115.302 114.554 -0.328 0.000 3.025 192 T HA -0.042 4.308 4.350 0.000 0.000 0.270 192 T C 0.932 175.603 174.700 -0.048 0.000 1.126 192 T CA 1.535 63.564 62.100 -0.119 0.000 1.105 192 T CB -0.681 68.186 68.868 -0.002 0.000 0.884 192 T HN 0.850 nan 8.240 nan 0.000 0.522 193 Y N -0.512 119.794 120.300 0.010 0.000 2.445 193 Y HA 0.654 5.204 4.550 0.000 0.000 0.247 193 Y C 0.936 176.842 175.900 0.011 0.000 1.129 193 Y CA -0.524 57.582 58.100 0.010 0.000 1.251 193 Y CB 0.185 38.651 38.460 0.011 0.000 1.176 193 Y HN 0.149 nan 8.280 nan 0.000 0.522 194 G N 0.034 108.752 108.800 -0.135 0.000 2.398 194 G HA2 0.305 4.265 3.960 0.000 0.000 0.251 194 G HA3 0.305 4.265 3.960 0.000 0.000 0.251 194 G C -1.546 173.293 174.900 -0.101 0.000 1.277 194 G CA -0.295 44.785 45.100 -0.033 0.000 0.927 194 G HN 0.101 nan 8.290 nan 0.000 0.477 195 V N 0.643 120.547 119.914 -0.017 0.000 3.406 195 V HA 0.914 5.034 4.120 0.000 0.000 0.305 195 V C -0.202 175.900 176.094 0.013 0.000 1.136 195 V CA -0.788 61.502 62.300 -0.017 0.000 1.011 195 V CB 1.715 33.549 31.823 0.018 0.000 1.221 195 V HN 0.958 nan 8.190 nan 0.000 0.454 196 L N 0.706 121.939 121.223 0.017 0.000 2.705 196 L HA 0.562 4.902 4.340 0.000 0.000 0.260 196 L C -0.213 176.679 176.870 0.038 0.000 0.921 196 L CA 0.123 54.988 54.840 0.043 0.000 0.948 196 L CB 1.210 43.288 42.059 0.032 0.000 1.427 196 L HN 0.846 nan 8.230 nan 0.000 0.432 197 G N 3.045 111.894 108.800 0.082 0.000 2.448 197 G HA2 0.590 4.550 3.960 0.000 0.000 0.285 197 G HA3 0.590 4.550 3.960 0.000 0.000 0.285 197 G C -1.062 173.885 174.900 0.078 0.000 1.176 197 G CA -0.284 44.893 45.100 0.128 0.000 0.852 197 G HN 0.390 nan 8.290 nan 0.000 0.530 198 V N 1.275 121.228 119.914 0.066 0.000 2.808 198 V HA 0.545 4.665 4.120 0.000 0.000 0.308 198 V C -0.288 175.857 176.094 0.084 0.000 1.099 198 V CA -0.893 61.408 62.300 0.001 0.000 0.920 198 V CB 2.047 33.783 31.823 -0.145 0.000 1.014 198 V HN 0.807 nan 8.190 nan 0.000 0.425 199 K N 2.083 122.524 120.400 0.068 0.000 2.443 199 K HA 0.952 5.272 4.320 0.000 0.000 0.251 199 K C -1.043 175.548 176.600 -0.015 0.000 0.972 199 K CA -0.760 55.554 56.287 0.044 0.000 0.833 199 K CB 2.795 35.453 32.500 0.263 0.000 1.317 199 K HN 0.912 nan 8.250 nan 0.000 0.441 200 A N 1.783 124.494 122.820 -0.181 0.000 2.540 200 A HA 0.635 4.955 4.320 0.000 0.000 0.297 200 A C -2.140 175.317 177.584 -0.211 0.000 1.056 200 A CA -0.632 51.352 52.037 -0.088 0.000 0.700 200 A CB 0.815 19.728 19.000 -0.146 0.000 1.280 200 A HN 0.575 nan 8.150 nan 0.000 0.398 201 Y N 2.071 122.351 120.300 -0.034 0.000 2.386 201 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 201 Y C -0.341 175.587 175.900 0.048 0.000 1.002 201 Y CA -1.120 57.004 58.100 0.039 0.000 1.068 201 Y CB 2.068 40.576 38.460 0.079 0.000 1.203 201 Y HN 0.498 nan 8.280 nan 0.000 0.443 202 I N 4.716 125.393 120.570 0.177 0.000 2.466 202 I HA 0.147 4.317 4.170 0.000 0.000 0.279 202 I C -0.678 175.543 176.117 0.172 0.000 1.033 202 I CA -0.893 60.490 61.300 0.138 0.000 1.123 202 I CB 0.759 38.790 38.000 0.052 0.000 1.237 202 I HN 0.467 nan 8.210 nan 0.000 0.460 203 F N 7.091 127.085 119.950 0.074 0.000 2.443 203 F HA 0.438 4.965 4.527 0.000 0.000 0.353 203 F C 0.085 175.909 175.800 0.040 0.000 1.101 203 F CA 0.460 58.498 58.000 0.064 0.000 1.226 203 F CB 0.857 39.896 39.000 0.065 0.000 1.140 203 F HN 0.422 nan 8.300 nan 0.000 0.557 204 L N 3.410 124.147 121.223 -0.809 0.000 2.376 204 L HA 0.352 4.692 4.340 0.000 0.000 0.153 204 L C 1.229 177.686 176.870 -0.688 0.000 1.272 204 L CA 0.076 54.560 54.840 -0.593 0.000 1.005 204 L CB -0.903 41.003 42.059 -0.255 0.000 2.027 204 L HN 0.688 nan 8.230 nan 0.000 0.495 205 G N 0.335 108.852 108.800 -0.473 0.000 2.634 205 G HA2 0.408 4.368 3.960 0.000 0.000 0.255 205 G HA3 0.408 4.368 3.960 0.000 0.000 0.255 205 G C -0.910 173.828 174.900 -0.271 0.000 1.205 205 G CA 0.263 45.190 45.100 -0.289 0.000 0.884 205 G HN 0.287 nan 8.290 nan 0.000 0.549 206 E N -0.987 119.158 120.200 -0.091 0.000 2.380 206 E HA 0.434 4.784 4.350 0.000 0.000 0.281 206 E C -0.361 176.257 176.600 0.031 0.000 0.999 206 E CA -0.661 55.757 56.400 0.031 0.000 0.800 206 E CB 1.999 31.759 29.700 0.100 0.000 1.228 206 E HN 0.798 nan 8.360 nan 0.000 0.436 207 V N 0.000 119.946 119.914 0.054 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.322 62.300 0.036 0.000 1.235 207 V CB 0.000 31.841 31.823 0.030 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556