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 3kni_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.315 177.300 0.025 0.000 1.155 2 P CA 0.000 63.120 63.100 0.034 0.000 0.800 2 P CB 0.000 31.719 31.700 0.031 0.000 0.726 3 L N 0.374 121.615 121.223 0.028 0.000 4.999 3 L HA -0.213 4.127 4.340 -0.000 0.000 0.449 3 L C -0.182 176.689 176.870 0.000 0.000 1.079 3 L CA 2.556 57.407 54.840 0.019 0.000 0.950 3 L CB -0.969 41.099 42.059 0.016 0.000 1.809 3 L HN 0.731 nan 8.230 nan 0.000 0.855 4 D N -1.189 119.210 120.400 -0.003 0.000 2.937 4 D HA 0.547 5.187 4.640 -0.000 0.000 0.215 4 D C -0.498 175.795 176.300 -0.011 0.000 1.274 4 D CA 0.315 54.304 54.000 -0.019 0.000 0.869 4 D CB 2.057 42.852 40.800 -0.009 0.000 1.675 4 D HN 0.153 nan 8.370 nan 0.000 0.538 5 V N -0.815 119.079 119.914 -0.034 0.000 3.206 5 V HA 0.812 4.932 4.120 -0.000 0.000 0.305 5 V C 1.428 177.517 176.094 -0.008 0.000 1.257 5 V CA -0.075 62.225 62.300 -0.001 0.000 1.057 5 V CB 0.853 32.701 31.823 0.043 0.000 1.075 5 V HN 0.753 nan 8.190 nan 0.000 0.443 6 A N 0.916 123.756 122.820 0.032 0.000 1.873 6 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 6 A C 1.736 179.347 177.584 0.045 0.000 1.269 6 A CA 2.732 54.795 52.037 0.043 0.000 0.671 6 A CB -1.205 17.833 19.000 0.064 0.000 0.842 6 A HN 1.123 nan 8.150 nan 0.000 0.460 7 L N -1.095 120.188 121.223 0.099 0.000 2.551 7 L HA -0.051 4.289 4.340 -0.000 0.000 0.228 7 L C 2.406 179.190 176.870 -0.143 0.000 1.153 7 L CA 1.049 55.980 54.840 0.152 0.000 0.851 7 L CB -0.397 41.906 42.059 0.408 0.000 0.959 7 L HN 0.462 nan 8.230 nan 0.000 0.451 8 K N 0.159 120.268 120.400 -0.485 0.000 2.305 8 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 8 K C 2.130 178.610 176.600 -0.200 0.000 1.047 8 K CA 0.411 56.153 56.287 -0.907 0.000 0.976 8 K CB 0.298 32.283 32.500 -0.857 0.000 0.765 8 K HN 0.283 nan 8.250 nan 0.000 0.474 9 R N 0.381 120.837 120.500 -0.074 0.000 2.046 9 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 9 R C 2.104 178.436 176.300 0.053 0.000 1.179 9 R CA 0.978 57.100 56.100 0.036 0.000 0.952 9 R CB -0.296 30.017 30.300 0.021 0.000 0.843 9 R HN -0.121 nan 8.270 nan 0.000 0.439 10 K N 0.247 120.681 120.400 0.056 0.000 2.242 10 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 10 K C 1.793 178.452 176.600 0.099 0.000 1.045 10 K CA 1.507 57.844 56.287 0.084 0.000 0.930 10 K CB -0.381 32.191 32.500 0.120 0.000 0.726 10 K HN 0.235 nan 8.250 nan 0.000 0.462 11 Y N -1.166 119.106 120.300 -0.046 0.000 2.177 11 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 11 Y C 1.653 177.485 175.900 -0.114 0.000 1.117 11 Y CA 1.386 59.431 58.100 -0.092 0.000 1.114 11 Y CB -0.422 37.906 38.460 -0.220 0.000 1.017 11 Y HN 0.092 nan 8.280 nan 0.000 0.505 12 Y N 1.021 121.208 120.300 -0.189 0.000 2.263 12 Y HA -0.130 4.420 4.550 -0.000 0.000 0.292 12 Y C 1.577 177.363 175.900 -0.191 0.000 1.130 12 Y CA 1.144 59.083 58.100 -0.270 0.000 1.179 12 Y CB -0.075 38.348 38.460 -0.061 0.000 0.998 12 Y HN 0.330 nan 8.280 nan 0.000 0.532 13 E N 0.095 120.321 120.200 0.042 0.000 2.411 13 E HA 0.124 4.473 4.350 -0.000 0.000 0.228 13 E C 0.390 176.987 176.600 -0.004 0.000 1.169 13 E CA 0.148 56.556 56.400 0.014 0.000 1.421 13 E CB 0.374 30.090 29.700 0.027 0.000 1.333 13 E HN 0.520 nan 8.360 nan 0.000 0.434 14 E N -0.749 119.431 120.200 -0.033 0.000 1.474 14 E HA -0.100 4.250 4.350 -0.000 0.000 0.228 14 E C 0.961 177.547 176.600 -0.024 0.000 1.061 14 E CA 0.446 56.838 56.400 -0.013 0.000 1.329 14 E CB -0.322 29.388 29.700 0.017 0.000 4.423 14 E HN 0.150 nan 8.360 nan 0.000 0.784 15 V N 2.276 122.161 119.914 -0.049 0.000 2.407 15 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 15 V C 2.397 178.400 176.094 -0.151 0.000 1.041 15 V CA 1.650 63.929 62.300 -0.034 0.000 1.040 15 V CB -0.387 31.480 31.823 0.075 0.000 0.671 15 V HN 0.172 nan 8.190 nan 0.000 0.455 16 R N 0.424 120.683 120.500 -0.401 0.000 2.092 16 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 16 R C 0.267 176.476 176.300 -0.152 0.000 1.140 16 R CA 2.233 58.070 56.100 -0.437 0.000 0.910 16 R CB -2.122 27.858 30.300 -0.533 0.000 0.822 16 R HN 0.397 nan 8.270 nan 0.000 0.433 17 P HA -0.242 nan 4.420 nan 0.000 0.218 17 P C 1.138 178.449 177.300 0.017 0.000 1.165 17 P CA 1.763 64.845 63.100 -0.029 0.000 0.922 17 P CB -0.174 31.512 31.700 -0.025 0.000 0.794 18 E N -0.111 120.103 120.200 0.024 0.000 2.086 18 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 18 E C 2.260 178.936 176.600 0.126 0.000 1.012 18 E CA 1.413 57.850 56.400 0.060 0.000 0.812 18 E CB -1.046 28.693 29.700 0.065 0.000 0.743 18 E HN 0.146 nan 8.360 nan 0.000 0.453 19 L N 0.200 121.527 121.223 0.173 0.000 2.079 19 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 19 L C 2.422 179.583 176.870 0.485 0.000 1.081 19 L CA 1.189 56.248 54.840 0.365 0.000 0.752 19 L CB -0.362 41.820 42.059 0.205 0.000 0.896 19 L HN 0.300 nan 8.230 nan 0.000 0.433 20 I N -0.984 119.761 120.570 0.292 0.000 2.454 20 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 20 I C 2.737 178.976 176.117 0.204 0.000 1.156 20 I CA 0.708 62.194 61.300 0.310 0.000 1.433 20 I CB -0.442 37.645 38.000 0.145 0.000 1.082 20 I HN 0.302 nan 8.210 nan 0.000 0.432 21 R N 1.782 122.363 120.500 0.135 0.000 2.066 21 R HA -0.010 4.330 4.340 -0.000 0.000 0.224 21 R C 2.269 178.563 176.300 -0.010 0.000 1.122 21 R CA 1.218 57.347 56.100 0.048 0.000 0.974 21 R CB -0.270 30.045 30.300 0.025 0.000 0.871 21 R HN 0.261 nan 8.270 nan 0.000 0.435 22 R N -0.686 119.806 120.500 -0.013 0.000 2.073 22 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 22 R C 2.200 178.160 176.300 -0.567 0.000 1.134 22 R CA 1.982 57.897 56.100 -0.308 0.000 0.952 22 R CB -0.276 29.764 30.300 -0.432 0.000 0.850 22 R HN 0.214 nan 8.270 nan 0.000 0.433 23 F N -2.030 117.880 119.950 -0.067 0.000 2.383 23 F HA 0.296 4.823 4.527 -0.000 0.000 0.287 23 F C 1.504 177.094 175.800 -0.350 0.000 1.069 23 F CA 0.701 58.539 58.000 -0.270 0.000 1.402 23 F CB 0.162 38.869 39.000 -0.489 0.000 1.116 23 F HN 0.228 nan 8.300 nan 0.000 0.549 24 G N -0.918 107.781 108.800 -0.169 0.000 2.147 24 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.128 24 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.128 24 G C -0.198 174.620 174.900 -0.136 0.000 1.026 24 G CA -0.853 44.170 45.100 -0.128 0.000 0.693 24 G HN 0.125 nan 8.290 nan 0.000 0.499 25 Y N 0.711 121.062 120.300 0.086 0.000 2.285 25 Y HA 0.337 4.887 4.550 -0.000 0.000 0.356 25 Y C 1.881 177.793 175.900 0.021 0.000 1.267 25 Y CA 1.175 59.303 58.100 0.048 0.000 1.574 25 Y CB 0.375 38.859 38.460 0.039 0.000 1.378 25 Y HN 0.394 nan 8.280 nan 0.000 0.679 26 Q N -1.084 118.832 119.800 0.194 0.000 1.678 26 Q HA 0.099 4.439 4.340 -0.000 0.000 0.146 26 Q C 0.521 176.545 176.000 0.040 0.000 0.446 26 Q CA -0.335 55.520 55.803 0.087 0.000 0.743 26 Q CB -0.097 28.676 28.738 0.059 0.000 0.832 26 Q HN 0.526 nan 8.270 nan 0.000 0.227 27 N N 2.312 121.036 118.700 0.039 0.000 2.799 27 N HA -0.038 4.702 4.740 -0.000 0.000 0.202 27 N C 0.974 176.416 175.510 -0.114 0.000 1.502 27 N CA 0.951 53.998 53.050 -0.004 0.000 0.957 27 N CB -0.136 38.385 38.487 0.057 0.000 1.148 27 N HN 0.265 nan 8.380 nan 0.000 0.455 28 V N -1.519 118.288 119.914 -0.177 0.000 0.565 28 V HA -0.379 3.741 4.120 -0.000 0.000 0.092 28 V C 1.207 177.100 176.094 -0.335 0.000 1.978 28 V CA 2.263 64.321 62.300 -0.404 0.000 3.460 28 V CB -1.412 29.909 31.823 -0.838 0.000 0.751 28 V HN 0.566 nan 8.190 nan 0.000 0.781 29 W N 1.029 122.355 121.300 0.043 0.000 3.077 29 W HA 0.254 4.914 4.660 -0.000 0.000 0.245 29 W C 1.859 178.391 176.519 0.021 0.000 1.316 29 W CA 0.648 58.015 57.345 0.036 0.000 1.537 29 W CB 0.057 29.540 29.460 0.039 0.000 1.131 29 W HN 0.487 nan 8.180 nan 0.000 0.695 30 E N 0.464 120.751 120.200 0.145 0.000 2.463 30 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 30 E C 0.173 176.777 176.600 0.007 0.000 1.041 30 E CA -0.154 56.321 56.400 0.125 0.000 0.879 30 E CB 0.479 30.270 29.700 0.151 0.000 0.997 30 E HN -0.057 nan 8.360 nan 0.000 0.478 31 V N 1.486 121.328 119.914 -0.120 0.000 2.834 31 V HA 0.374 4.494 4.120 -0.000 0.000 0.313 31 V C -2.404 173.545 176.094 -0.241 0.000 1.060 31 V CA -2.517 59.525 62.300 -0.430 0.000 0.989 31 V CB 1.851 33.488 31.823 -0.310 0.000 1.041 31 V HN 0.090 nan 8.190 nan 0.000 0.459 32 P HA 0.476 nan 4.420 nan 0.000 0.271 32 P C -1.524 175.792 177.300 0.026 0.000 1.218 32 P CA -0.133 62.890 63.100 -0.129 0.000 0.780 32 P CB 0.430 32.028 31.700 -0.171 0.000 0.901 33 R N 1.555 122.062 120.500 0.012 0.000 2.536 33 R HA 0.329 4.669 4.340 -0.000 0.000 0.269 33 R C -0.908 175.342 176.300 -0.085 0.000 1.113 33 R CA -0.660 55.432 56.100 -0.013 0.000 0.948 33 R CB 1.006 31.359 30.300 0.090 0.000 1.237 33 R HN 0.365 nan 8.270 nan 0.000 0.441 34 L N 2.947 124.055 121.223 -0.193 0.000 2.559 34 L HA -0.044 4.296 4.340 -0.000 0.000 0.274 34 L C 1.425 178.200 176.870 -0.157 0.000 1.205 34 L CA 0.635 55.337 54.840 -0.230 0.000 0.907 34 L CB 0.403 42.184 42.059 -0.462 0.000 1.153 34 L HN 0.777 nan 8.230 nan 0.000 0.490 35 E N 3.314 123.445 120.200 -0.116 0.000 2.022 35 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 35 E C -0.008 176.531 176.600 -0.102 0.000 0.973 35 E CA 0.831 57.183 56.400 -0.080 0.000 0.816 35 E CB 0.465 30.132 29.700 -0.055 0.000 0.781 35 E HN 0.626 nan 8.360 nan 0.000 0.456 36 K N -1.108 119.225 120.400 -0.111 0.000 2.575 36 K HA 0.500 4.820 4.320 -0.000 0.000 0.279 36 K C -1.475 175.048 176.600 -0.129 0.000 0.969 36 K CA -0.767 55.446 56.287 -0.123 0.000 0.868 36 K CB 2.234 34.678 32.500 -0.092 0.000 1.457 36 K HN -0.106 nan 8.250 nan 0.000 0.426 37 V N 1.754 121.572 119.914 -0.159 0.000 2.443 37 V HA 0.359 4.479 4.120 -0.000 0.000 0.293 37 V C -1.119 174.839 176.094 -0.226 0.000 1.021 37 V CA -0.732 61.467 62.300 -0.168 0.000 0.848 37 V CB 1.778 33.490 31.823 -0.185 0.000 0.998 37 V HN 0.596 nan 8.190 nan 0.000 0.424 38 V N 6.341 126.150 119.914 -0.175 0.000 2.444 38 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 38 V C -0.500 175.494 176.094 -0.166 0.000 1.022 38 V CA -0.642 61.551 62.300 -0.178 0.000 0.850 38 V CB 1.924 33.678 31.823 -0.115 0.000 0.992 38 V HN 0.701 nan 8.190 nan 0.000 0.426 39 I N 5.736 126.180 120.570 -0.209 0.000 2.330 39 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 39 I C -0.234 175.828 176.117 -0.093 0.000 1.001 39 I CA -0.113 61.108 61.300 -0.131 0.000 1.193 39 I CB 0.991 38.903 38.000 -0.147 0.000 1.345 39 I HN 0.750 nan 8.210 nan 0.000 0.461 40 N N 7.153 125.819 118.700 -0.057 0.000 2.342 40 N HA 0.332 5.072 4.740 -0.000 0.000 0.293 40 N C -1.382 174.108 175.510 -0.032 0.000 1.026 40 N CA -0.464 52.557 53.050 -0.049 0.000 0.857 40 N CB 1.697 40.154 38.487 -0.050 0.000 1.256 40 N HN 0.615 nan 8.380 nan 0.000 0.484 41 Q N 1.815 121.595 119.800 -0.032 0.000 2.290 41 Q HA 0.302 4.642 4.340 -0.000 0.000 0.259 41 Q C 0.912 176.895 176.000 -0.028 0.000 0.941 41 Q CA -0.729 55.060 55.803 -0.023 0.000 0.912 41 Q CB 1.735 30.460 28.738 -0.022 0.000 1.244 41 Q HN 0.874 nan 8.270 nan 0.000 0.441 42 G N 2.993 111.776 108.800 -0.028 0.000 2.395 42 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.214 42 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.214 42 G C 0.871 175.750 174.900 -0.036 0.000 1.177 42 G CA 0.179 45.258 45.100 -0.036 0.000 0.794 42 G HN 0.531 nan 8.290 nan 0.000 0.532 43 L N -0.446 120.758 121.223 -0.030 0.000 5.249 43 L HA -0.259 4.081 4.340 -0.000 0.000 0.053 43 L C 2.020 178.870 176.870 -0.033 0.000 3.314 43 L CA 2.727 57.552 54.840 -0.026 0.000 1.313 43 L CB -2.015 40.032 42.059 -0.020 0.000 3.104 43 L HN 1.489 nan 8.230 nan 0.000 1.002 44 G N -0.828 107.954 108.800 -0.029 0.000 2.205 44 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.180 44 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.180 44 G C 0.023 174.926 174.900 0.005 0.000 1.004 44 G CA 0.295 45.377 45.100 -0.030 0.000 0.670 44 G HN 0.499 nan 8.290 nan 0.000 0.496 45 E N 0.534 120.737 120.200 0.003 0.000 2.063 45 E HA 0.722 5.072 4.350 -0.000 0.000 0.265 45 E C 0.546 177.152 176.600 0.010 0.000 0.919 45 E CA 0.273 56.681 56.400 0.013 0.000 0.756 45 E CB 0.950 30.654 29.700 0.008 0.000 1.120 45 E HN 0.937 nan 8.360 nan 0.000 0.414 46 A N 3.591 126.422 122.820 0.018 0.000 2.500 46 A HA 0.044 4.364 4.320 -0.000 0.000 0.210 46 A C 1.248 178.844 177.584 0.021 0.000 1.342 46 A CA -0.303 51.742 52.037 0.013 0.000 1.079 46 A CB 0.203 19.209 19.000 0.009 0.000 1.112 46 A HN 0.191 nan 8.150 nan 0.000 0.470 47 K N 1.221 121.640 120.400 0.032 0.000 1.998 47 K HA 0.015 4.335 4.320 -0.000 0.000 0.224 47 K C 0.243 176.857 176.600 0.022 0.000 1.006 47 K CA 1.184 57.494 56.287 0.038 0.000 1.051 47 K CB -0.517 32.014 32.500 0.053 0.000 0.803 47 K HN 0.672 nan 8.250 nan 0.000 0.450 48 E N 0.125 120.336 120.200 0.019 0.000 2.299 48 E HA 0.209 4.559 4.350 -0.000 0.000 0.265 48 E C -1.366 175.239 176.600 0.008 0.000 0.911 48 E CA -0.728 55.678 56.400 0.010 0.000 0.789 48 E CB 1.350 31.054 29.700 0.007 0.000 1.246 48 E HN 0.310 nan 8.360 nan 0.000 0.427 49 D N 1.602 122.004 120.400 0.004 0.000 3.620 49 D HA -0.213 4.427 4.640 -0.000 0.000 0.237 49 D C -0.755 175.546 176.300 0.002 0.000 1.111 49 D CA 1.077 55.079 54.000 0.002 0.000 1.070 49 D CB -1.012 39.789 40.800 0.002 0.000 0.891 49 D HN 0.936 nan 8.370 nan 0.000 0.412 50 A N 2.967 125.788 122.820 0.001 0.000 2.648 50 A HA -0.231 4.089 4.320 -0.000 0.000 0.297 50 A C 0.668 178.252 177.584 -0.000 0.000 1.467 50 A CA 0.882 52.919 52.037 -0.001 0.000 0.731 50 A CB -0.714 18.285 19.000 -0.002 0.000 1.085 50 A HN 0.475 nan 8.150 nan 0.000 0.437 51 R N 0.760 121.261 120.500 0.001 0.000 4.576 51 R HA 0.159 4.499 4.340 -0.000 0.000 0.185 51 R C 1.406 177.705 176.300 -0.002 0.000 1.837 51 R CA 0.056 56.156 56.100 0.001 0.000 1.520 51 R CB -0.677 29.626 30.300 0.005 0.000 1.403 51 R HN 0.738 nan 8.270 nan 0.000 0.831 52 I N -0.338 120.230 120.570 -0.004 0.000 2.260 52 I HA -0.130 4.040 4.170 -0.000 0.000 0.237 52 I C 1.367 177.479 176.117 -0.008 0.000 1.075 52 I CA 0.264 61.560 61.300 -0.007 0.000 1.376 52 I CB -0.695 37.300 38.000 -0.008 0.000 1.107 52 I HN 0.204 nan 8.210 nan 0.000 0.420 53 L N 1.836 123.054 121.223 -0.009 0.000 3.851 53 L HA -0.221 4.119 4.340 -0.000 0.000 0.438 53 L C 1.209 178.071 176.870 -0.014 0.000 1.171 53 L CA 0.793 55.627 54.840 -0.011 0.000 0.895 53 L CB -1.668 40.386 42.059 -0.008 0.000 1.800 53 L HN 0.488 nan 8.230 nan 0.000 0.960 54 E N -0.393 119.798 120.200 -0.014 0.000 2.447 54 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 54 E C 1.692 178.281 176.600 -0.019 0.000 1.028 54 E CA -0.095 56.295 56.400 -0.017 0.000 0.876 54 E CB 0.262 29.953 29.700 -0.015 0.000 0.885 54 E HN 0.419 nan 8.360 nan 0.000 0.500 55 K N 0.940 121.329 120.400 -0.018 0.000 2.555 55 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 55 K C 1.074 177.660 176.600 -0.023 0.000 1.032 55 K CA 0.405 56.679 56.287 -0.021 0.000 1.004 55 K CB 0.143 32.630 32.500 -0.022 0.000 0.804 55 K HN 0.030 nan 8.250 nan 0.000 0.496 56 A N -0.694 122.113 122.820 -0.022 0.000 2.259 56 A HA 0.309 4.629 4.320 -0.000 0.000 0.213 56 A C 1.801 179.369 177.584 -0.027 0.000 1.209 56 A CA 0.579 52.602 52.037 -0.022 0.000 0.910 56 A CB 0.198 19.187 19.000 -0.019 0.000 0.946 56 A HN 0.259 nan 8.150 nan 0.000 0.497 57 A N 0.927 123.731 122.820 -0.027 0.000 1.843 57 A HA -0.012 4.308 4.320 -0.000 0.000 0.213 57 A C 2.139 179.702 177.584 -0.035 0.000 1.239 57 A CA 1.358 53.375 52.037 -0.032 0.000 0.606 57 A CB -0.846 18.137 19.000 -0.028 0.000 0.903 57 A HN 0.562 nan 8.150 nan 0.000 0.455 58 Q N 0.015 119.797 119.800 -0.029 0.000 2.135 58 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 58 Q C 1.807 177.788 176.000 -0.031 0.000 0.981 58 Q CA 1.841 57.627 55.803 -0.028 0.000 0.856 58 Q CB -0.585 28.140 28.738 -0.022 0.000 0.902 58 Q HN 0.776 nan 8.270 nan 0.000 0.425 59 E N 0.461 120.643 120.200 -0.029 0.000 2.130 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 59 E C 1.905 178.480 176.600 -0.041 0.000 0.998 59 E CA 1.167 57.550 56.400 -0.028 0.000 0.806 59 E CB -0.061 29.624 29.700 -0.025 0.000 0.738 59 E HN 0.476 nan 8.360 nan 0.000 0.459 60 L N 0.570 121.764 121.223 -0.049 0.000 2.179 60 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 60 L C 2.157 178.979 176.870 -0.079 0.000 1.096 60 L CA 1.480 56.276 54.840 -0.073 0.000 0.779 60 L CB -1.018 41.002 42.059 -0.065 0.000 0.922 60 L HN 0.187 nan 8.230 nan 0.000 0.443 61 A N -0.816 121.969 122.820 -0.058 0.000 2.264 61 A HA -0.034 4.286 4.320 -0.000 0.000 0.207 61 A C 1.891 179.449 177.584 -0.044 0.000 1.196 61 A CA 0.606 52.611 52.037 -0.052 0.000 0.778 61 A CB -0.308 18.669 19.000 -0.039 0.000 0.779 61 A HN 0.438 nan 8.150 nan 0.000 0.483 62 L N -0.637 120.555 121.223 -0.050 0.000 2.428 62 L HA 0.106 4.446 4.340 -0.000 0.000 0.190 62 L C 2.427 179.269 176.870 -0.046 0.000 1.255 62 L CA 0.963 55.780 54.840 -0.038 0.000 0.848 62 L CB -0.602 41.438 42.059 -0.031 0.000 1.088 62 L HN 0.512 nan 8.230 nan 0.000 0.500 63 I N -1.794 118.719 120.570 -0.095 0.000 2.141 63 I HA -0.428 3.742 4.170 -0.000 0.000 0.243 63 I C 2.487 178.593 176.117 -0.018 0.000 1.035 63 I CA 2.469 63.680 61.300 -0.149 0.000 1.302 63 I CB -1.465 36.245 38.000 -0.484 0.000 1.006 63 I HN 0.484 nan 8.210 nan 0.000 0.413 64 T N -0.338 114.193 114.554 -0.039 0.000 2.894 64 T HA 0.216 4.566 4.350 -0.000 0.000 0.258 64 T C 1.551 176.244 174.700 -0.012 0.000 1.043 64 T CA 1.878 63.966 62.100 -0.021 0.000 1.141 64 T CB -0.448 68.331 68.868 -0.149 0.000 0.873 64 T HN 0.921 nan 8.240 nan 0.000 0.449 65 G N 0.828 109.612 108.800 -0.027 0.000 2.141 65 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.242 65 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.242 65 G C -0.154 174.730 174.900 -0.025 0.000 0.982 65 G CA 0.209 45.300 45.100 -0.014 0.000 0.662 65 G HN 0.673 nan 8.290 nan 0.000 0.527 66 Q N -0.179 119.594 119.800 -0.046 0.000 2.337 66 Q HA 0.405 4.745 4.340 -0.000 0.000 0.270 66 Q C -0.201 175.768 176.000 -0.053 0.000 1.043 66 Q CA -0.872 54.902 55.803 -0.049 0.000 0.794 66 Q CB 1.772 30.472 28.738 -0.063 0.000 1.281 66 Q HN 0.331 nan 8.270 nan 0.000 0.446 67 K N 2.740 123.115 120.400 -0.041 0.000 2.451 67 K HA 0.124 4.444 4.320 -0.000 0.000 0.280 67 K C -2.177 174.395 176.600 -0.047 0.000 1.020 67 K CA -0.842 55.421 56.287 -0.039 0.000 1.008 67 K CB -0.064 32.418 32.500 -0.030 0.000 0.917 67 K HN 0.293 nan 8.250 nan 0.000 0.478 68 P HA 0.179 nan 4.420 nan 0.000 0.307 68 P C -1.422 175.852 177.300 -0.044 0.000 1.306 68 P CA -0.661 62.407 63.100 -0.054 0.000 0.742 68 P CB 0.610 32.278 31.700 -0.054 0.000 1.349 69 A N -0.446 122.347 122.820 -0.043 0.000 2.402 69 A HA 0.487 4.807 4.320 -0.000 0.000 0.291 69 A C -0.672 176.892 177.584 -0.033 0.000 1.051 69 A CA -0.715 51.300 52.037 -0.036 0.000 0.716 69 A CB 0.688 19.665 19.000 -0.038 0.000 1.223 69 A HN 0.311 nan 8.150 nan 0.000 0.425 70 V N 1.950 121.847 119.914 -0.028 0.000 2.415 70 V HA 0.274 4.394 4.120 -0.000 0.000 0.252 70 V C 0.838 176.918 176.094 -0.023 0.000 1.043 70 V CA 0.638 62.924 62.300 -0.024 0.000 1.149 70 V CB -1.002 30.810 31.823 -0.020 0.000 1.143 70 V HN 1.015 nan 8.190 nan 0.000 0.478 71 T N 3.458 117.997 114.554 -0.025 0.000 3.455 71 T HA 0.320 4.670 4.350 -0.000 0.000 0.286 71 T C 0.386 175.075 174.700 -0.020 0.000 1.157 71 T CA -0.653 61.433 62.100 -0.024 0.000 1.090 71 T CB -0.457 68.395 68.868 -0.027 0.000 1.112 71 T HN 0.755 nan 8.240 nan 0.000 0.779 72 R N 2.229 122.719 120.500 -0.016 0.000 2.522 72 R HA 0.392 4.732 4.340 -0.000 0.000 0.284 72 R C 1.006 177.299 176.300 -0.011 0.000 1.032 72 R CA -0.281 55.812 56.100 -0.012 0.000 1.049 72 R CB 0.218 30.512 30.300 -0.010 0.000 0.956 72 R HN 0.816 nan 8.270 nan 0.000 0.422 73 A N 3.308 126.123 122.820 -0.009 0.000 2.624 73 A HA -0.136 4.184 4.320 -0.000 0.000 0.231 73 A C 0.719 178.299 177.584 -0.007 0.000 1.034 73 A CA 0.588 52.620 52.037 -0.008 0.000 0.754 73 A CB 0.253 19.252 19.000 -0.003 0.000 0.953 73 A HN 0.863 nan 8.150 nan 0.000 0.509 74 K N 1.448 121.843 120.400 -0.008 0.000 2.211 74 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 74 K C 1.233 177.831 176.600 -0.004 0.000 1.052 74 K CA 0.989 57.272 56.287 -0.007 0.000 0.973 74 K CB 0.258 32.752 32.500 -0.009 0.000 0.766 74 K HN 0.691 nan 8.250 nan 0.000 0.466 75 K N 0.261 120.661 120.400 -0.001 0.000 1.828 75 K HA 0.313 4.633 4.320 -0.000 0.000 0.268 75 K C -0.861 175.743 176.600 0.006 0.000 0.973 75 K CA -0.560 55.727 56.287 0.002 0.000 1.093 75 K CB 1.718 34.219 32.500 0.001 0.000 2.798 75 K HN -0.203 nan 8.250 nan 0.000 1.015 76 S N 1.179 116.884 115.700 0.009 0.000 2.672 76 S HA 0.463 4.933 4.470 -0.000 0.000 0.291 76 S C -0.974 173.638 174.600 0.021 0.000 1.145 76 S CA -0.703 57.506 58.200 0.014 0.000 1.013 76 S CB 1.097 64.304 63.200 0.012 0.000 1.017 76 S HN 0.321 nan 8.310 nan 0.000 0.487 77 I N 3.178 123.767 120.570 0.032 0.000 2.347 77 I HA 0.245 4.415 4.170 -0.000 0.000 0.283 77 I C 1.126 177.277 176.117 0.056 0.000 1.058 77 I CA -0.066 61.262 61.300 0.047 0.000 1.202 77 I CB 0.988 39.026 38.000 0.063 0.000 1.386 77 I HN 0.681 nan 8.210 nan 0.000 0.475 78 S N 4.346 120.071 115.700 0.041 0.000 2.650 78 S HA 0.054 4.524 4.470 -0.000 0.000 0.219 78 S C 1.210 175.832 174.600 0.037 0.000 0.960 78 S CA 0.548 58.767 58.200 0.031 0.000 0.925 78 S CB -0.222 62.988 63.200 0.018 0.000 0.775 78 S HN 0.614 nan 8.310 nan 0.000 0.525 79 N N 0.075 118.816 118.700 0.068 0.000 2.356 79 N HA 0.301 5.041 4.740 -0.000 0.000 0.178 79 N C -0.777 174.824 175.510 0.152 0.000 1.075 79 N CA 0.274 53.376 53.050 0.086 0.000 0.889 79 N CB 0.390 38.933 38.487 0.094 0.000 0.999 79 N HN 0.361 nan 8.380 nan 0.000 0.464 80 F N 1.186 121.134 119.950 -0.003 0.000 3.159 80 F HA 0.287 4.814 4.527 -0.000 0.000 0.394 80 F C -0.487 175.311 175.800 -0.004 0.000 1.214 80 F CA -0.693 57.305 58.000 -0.003 0.000 1.241 80 F CB -0.049 38.949 39.000 -0.003 0.000 2.238 80 F HN -0.259 nan 8.300 nan 0.000 0.658 81 K N 1.897 122.351 120.400 0.091 0.000 2.296 81 K HA -0.222 4.098 4.320 -0.000 0.000 0.421 81 K C -0.255 176.407 176.600 0.104 0.000 1.542 81 K CA 1.128 57.461 56.287 0.077 0.000 0.981 81 K CB -0.303 32.235 32.500 0.063 0.000 1.312 81 K HN 0.655 nan 8.250 nan 0.000 0.858 82 L N -0.171 121.093 121.223 0.067 0.000 4.458 82 L HA -0.333 4.007 4.340 -0.000 0.000 0.567 82 L C 0.377 177.273 176.870 0.043 0.000 1.003 82 L CA 0.943 55.814 54.840 0.051 0.000 0.599 82 L CB -0.478 41.613 42.059 0.055 0.000 0.322 82 L HN 0.788 nan 8.230 nan 0.000 1.110 83 R N 2.462 122.978 120.500 0.027 0.000 2.962 83 R HA 0.921 5.261 4.340 -0.000 0.000 0.256 83 R C -0.243 176.064 176.300 0.012 0.000 1.199 83 R CA -0.745 55.368 56.100 0.020 0.000 1.012 83 R CB 0.649 30.961 30.300 0.019 0.000 1.289 83 R HN 0.419 nan 8.270 nan 0.000 0.462 84 K N -2.051 118.354 120.400 0.009 0.000 2.376 84 K HA -0.212 4.108 4.320 -0.000 0.000 0.463 84 K C 0.903 177.504 176.600 0.002 0.000 1.822 84 K CA 1.321 57.611 56.287 0.005 0.000 0.723 84 K CB -1.735 30.767 32.500 0.004 0.000 1.223 84 K HN 0.817 nan 8.250 nan 0.000 0.631 85 G N -0.343 108.457 108.800 0.001 0.000 2.688 85 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 85 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 85 G C 1.232 176.131 174.900 -0.002 0.000 1.211 85 G CA 0.906 46.005 45.100 -0.002 0.000 0.853 85 G HN 0.461 nan 8.290 nan 0.000 0.591 86 M N 1.060 120.659 119.600 -0.002 0.000 3.553 86 M HA -0.208 4.272 4.480 -0.000 0.000 0.277 86 M C -0.409 175.890 176.300 -0.002 0.000 0.942 86 M CA 2.309 57.608 55.300 -0.002 0.000 1.002 86 M CB -1.901 30.698 32.600 -0.000 0.000 1.363 86 M HN 0.091 nan 8.290 nan 0.000 0.573 87 P HA -0.216 nan 4.420 nan 0.000 0.291 87 P C -0.007 177.292 177.300 -0.003 0.000 1.864 87 P CA 1.064 64.166 63.100 0.002 0.000 1.676 87 P CB -0.043 31.661 31.700 0.008 0.000 0.342 88 I N -1.146 119.422 120.570 -0.004 0.000 2.696 88 I HA 0.458 4.628 4.170 -0.000 0.000 0.284 88 I C 0.315 176.422 176.117 -0.016 0.000 1.129 88 I CA 1.041 62.334 61.300 -0.010 0.000 1.410 88 I CB -0.155 37.839 38.000 -0.011 0.000 1.399 88 I HN 0.502 nan 8.210 nan 0.000 0.579 89 G N 7.325 116.113 108.800 -0.020 0.000 2.693 89 G HA2 0.152 4.112 3.960 -0.000 0.000 0.290 89 G HA3 0.152 4.112 3.960 -0.000 0.000 0.290 89 G C -1.747 173.136 174.900 -0.027 0.000 1.378 89 G CA -0.834 44.251 45.100 -0.025 0.000 1.120 89 G HN 0.699 nan 8.290 nan 0.000 0.609 90 L N 2.903 124.107 121.223 -0.031 0.000 2.385 90 L HA 0.923 5.263 4.340 -0.000 0.000 0.273 90 L C -0.310 176.534 176.870 -0.043 0.000 0.990 90 L CA -1.049 53.770 54.840 -0.035 0.000 0.821 90 L CB 1.984 44.023 42.059 -0.033 0.000 1.279 90 L HN 0.756 nan 8.230 nan 0.000 0.412 91 R N 3.756 124.226 120.500 -0.050 0.000 2.629 91 R HA 0.611 4.951 4.340 -0.000 0.000 0.266 91 R C -2.571 173.685 176.300 -0.072 0.000 1.051 91 R CA -0.415 55.648 56.100 -0.061 0.000 0.895 91 R CB 2.174 32.441 30.300 -0.055 0.000 1.246 91 R HN 0.424 nan 8.270 nan 0.000 0.459 92 V N 2.000 121.857 119.914 -0.096 0.000 2.876 92 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 92 V C -1.135 174.879 176.094 -0.134 0.000 1.085 92 V CA -0.308 61.926 62.300 -0.111 0.000 0.945 92 V CB 2.637 34.382 31.823 -0.131 0.000 1.017 92 V HN 0.870 nan 8.190 nan 0.000 0.428 93 T N 6.891 121.372 114.554 -0.122 0.000 2.809 93 T HA 0.583 4.933 4.350 -0.000 0.000 0.284 93 T C -0.854 173.764 174.700 -0.137 0.000 0.992 93 T CA -0.240 61.784 62.100 -0.128 0.000 0.957 93 T CB 0.742 69.554 68.868 -0.092 0.000 0.942 93 T HN 0.482 nan 8.240 nan 0.000 0.439 94 L N 4.624 125.740 121.223 -0.178 0.000 2.313 94 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 94 L C 0.272 177.058 176.870 -0.140 0.000 1.013 94 L CA -0.781 53.956 54.840 -0.170 0.000 0.816 94 L CB 1.511 43.415 42.059 -0.258 0.000 1.236 94 L HN 0.408 nan 8.230 nan 0.000 0.419 95 R N 3.230 123.676 120.500 -0.090 0.000 2.807 95 R HA 0.673 5.013 4.340 -0.000 0.000 0.276 95 R C -0.562 175.730 176.300 -0.014 0.000 0.979 95 R CA -1.012 55.047 56.100 -0.068 0.000 0.928 95 R CB 2.441 32.715 30.300 -0.043 0.000 1.191 95 R HN 0.582 nan 8.270 nan 0.000 0.471 96 R N 0.619 121.134 120.500 0.026 0.000 3.411 96 R HA -0.311 4.029 4.340 -0.000 0.000 0.632 96 R C 0.210 176.664 176.300 0.257 0.000 0.241 96 R CA 0.885 57.102 56.100 0.196 0.000 1.943 96 R CB -0.711 29.686 30.300 0.160 0.000 0.855 96 R HN 0.907 nan 8.270 nan 0.000 0.627 97 D N 0.719 121.349 120.400 0.384 0.000 2.164 97 D HA -0.331 4.309 4.640 -0.000 0.000 0.595 97 D C 1.759 178.201 176.300 0.237 0.000 0.823 97 D CA 2.704 56.888 54.000 0.306 0.000 1.672 97 D CB -0.417 40.483 40.800 0.166 0.000 0.508 97 D HN 0.492 nan 8.370 nan 0.000 0.376 98 R N 0.525 121.106 120.500 0.134 0.000 2.174 98 R HA -0.162 4.178 4.340 -0.000 0.000 0.253 98 R C 2.320 178.675 176.300 0.090 0.000 1.165 98 R CA 1.232 57.386 56.100 0.091 0.000 0.984 98 R CB -0.939 29.380 30.300 0.032 0.000 0.873 98 R HN 0.553 nan 8.270 nan 0.000 0.456 99 M N -0.719 118.911 119.600 0.049 0.000 2.098 99 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 99 M C 1.725 178.045 176.300 0.033 0.000 1.072 99 M CA 1.669 56.942 55.300 -0.046 0.000 1.133 99 M CB -0.263 32.220 32.600 -0.195 0.000 1.344 99 M HN 0.053 nan 8.290 nan 0.000 0.414 100 W N 1.427 122.781 121.300 0.089 0.000 2.315 100 W HA -0.265 4.395 4.660 -0.000 0.000 0.323 100 W C 2.380 178.972 176.519 0.122 0.000 1.233 100 W CA 1.477 58.879 57.345 0.096 0.000 1.267 100 W CB -0.700 28.796 29.460 0.060 0.000 1.160 100 W HN 0.352 nan 8.180 nan 0.000 0.474 101 I N -0.082 120.691 120.570 0.338 0.000 2.399 101 I HA -0.295 3.875 4.170 -0.000 0.000 0.254 101 I C 1.843 178.082 176.117 0.203 0.000 1.146 101 I CA 1.771 63.208 61.300 0.230 0.000 1.412 101 I CB -1.662 36.439 38.000 0.170 0.000 1.076 101 I HN 0.115 nan 8.210 nan 0.000 0.432 102 F N 2.366 122.357 119.950 0.069 0.000 1.999 102 F HA -0.194 4.333 4.527 -0.000 0.000 0.293 102 F C 2.171 178.008 175.800 0.062 0.000 1.173 102 F CA 2.268 60.291 58.000 0.038 0.000 1.162 102 F CB -0.613 38.382 39.000 -0.009 0.000 0.981 102 F HN 0.079 nan 8.300 nan 0.000 0.479 103 L N 0.979 122.263 121.223 0.101 0.000 2.197 103 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 103 L C 2.190 179.012 176.870 -0.080 0.000 1.095 103 L CA 2.090 56.901 54.840 -0.048 0.000 0.764 103 L CB -1.885 40.288 42.059 0.189 0.000 0.897 103 L HN 0.397 nan 8.230 nan 0.000 0.436 104 E N 1.065 121.293 120.200 0.047 0.000 2.065 104 E HA -0.293 4.057 4.350 -0.000 0.000 0.201 104 E C 2.050 178.631 176.600 -0.032 0.000 1.016 104 E CA 2.203 58.641 56.400 0.062 0.000 0.818 104 E CB -0.027 29.748 29.700 0.125 0.000 0.749 104 E HN 0.653 nan 8.360 nan 0.000 0.453 105 K N -0.023 120.334 120.400 -0.072 0.000 2.137 105 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 105 K C 2.221 178.718 176.600 -0.172 0.000 1.052 105 K CA 0.855 57.089 56.287 -0.089 0.000 0.961 105 K CB -0.273 32.200 32.500 -0.045 0.000 0.741 105 K HN 0.141 nan 8.250 nan 0.000 0.452 106 L N 1.549 122.593 121.223 -0.297 0.000 2.450 106 L HA -0.085 4.255 4.340 -0.000 0.000 0.225 106 L C 1.385 178.051 176.870 -0.340 0.000 1.145 106 L CA 1.557 56.178 54.840 -0.364 0.000 0.801 106 L CB -0.157 41.605 42.059 -0.496 0.000 0.924 106 L HN 0.160 nan 8.230 nan 0.000 0.447 107 L N -2.080 118.975 121.223 -0.280 0.000 2.701 107 L HA 0.225 4.565 4.340 -0.000 0.000 0.238 107 L C 1.487 178.271 176.870 -0.142 0.000 1.106 107 L CA 0.041 54.726 54.840 -0.258 0.000 0.898 107 L CB -0.070 41.812 42.059 -0.295 0.000 1.188 107 L HN 0.140 nan 8.230 nan 0.000 0.508 108 N N -1.300 117.336 118.700 -0.108 0.000 2.510 108 N HA 0.042 4.782 4.740 -0.000 0.000 0.186 108 N C 1.318 176.793 175.510 -0.059 0.000 1.051 108 N CA 0.625 53.637 53.050 -0.062 0.000 0.877 108 N CB 0.851 39.317 38.487 -0.034 0.000 1.183 108 N HN -0.047 nan 8.380 nan 0.000 0.443 109 V N -0.878 118.990 119.914 -0.078 0.000 3.058 109 V HA 0.391 4.511 4.120 -0.000 0.000 0.233 109 V C 1.812 177.836 176.094 -0.117 0.000 1.255 109 V CA 0.745 63.002 62.300 -0.070 0.000 1.267 109 V CB -0.598 31.199 31.823 -0.042 0.000 1.049 109 V HN 0.160 nan 8.190 nan 0.000 0.486 110 A N 0.538 123.249 122.820 -0.182 0.000 1.828 110 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 110 A C 2.178 179.542 177.584 -0.366 0.000 1.203 110 A CA 2.017 53.850 52.037 -0.339 0.000 0.614 110 A CB -0.872 17.775 19.000 -0.588 0.000 0.844 110 A HN 0.381 nan 8.150 nan 0.000 0.445 111 L N -0.091 120.901 121.223 -0.385 0.000 2.103 111 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 111 L C -0.574 176.160 176.870 -0.226 0.000 1.080 111 L CA 1.960 56.566 54.840 -0.391 0.000 0.764 111 L CB -1.216 40.638 42.059 -0.342 0.000 0.890 111 L HN 0.252 nan 8.230 nan 0.000 0.435 112 P HA -0.165 nan 4.420 nan 0.000 0.205 112 P C 0.177 177.503 177.300 0.043 0.000 1.181 112 P CA 1.170 64.295 63.100 0.042 0.000 0.933 112 P CB -0.036 31.656 31.700 -0.014 0.000 0.775 113 R N 0.552 121.034 120.500 -0.029 0.000 2.893 113 R HA 0.289 4.629 4.340 -0.000 0.000 0.243 113 R C -0.073 176.182 176.300 -0.075 0.000 1.481 113 R CA -0.255 55.828 56.100 -0.028 0.000 1.250 113 R CB -1.969 28.316 30.300 -0.025 0.000 1.213 113 R HN 0.323 nan 8.270 nan 0.000 0.609 114 I N 1.841 122.372 120.570 -0.065 0.000 2.525 114 I HA 0.219 4.389 4.170 -0.000 0.000 0.301 114 I C 1.464 177.572 176.117 -0.015 0.000 0.992 114 I CA -0.825 60.409 61.300 -0.111 0.000 1.162 114 I CB 1.664 39.527 38.000 -0.229 0.000 1.332 114 I HN 0.415 nan 8.210 nan 0.000 0.458 115 R N 2.516 123.005 120.500 -0.019 0.000 2.474 115 R HA -0.278 4.062 4.340 -0.000 0.000 0.204 115 R C 0.837 177.162 176.300 0.042 0.000 1.005 115 R CA 2.728 58.833 56.100 0.008 0.000 0.764 115 R CB -0.380 29.923 30.300 0.005 0.000 0.800 115 R HN 0.672 nan 8.270 nan 0.000 0.419 116 D N -2.254 118.186 120.400 0.067 0.000 2.306 116 D HA 0.122 4.762 4.640 -0.000 0.000 0.239 116 D C -0.456 175.953 176.300 0.182 0.000 1.105 116 D CA 1.080 55.131 54.000 0.086 0.000 0.950 116 D CB 0.128 40.967 40.800 0.065 0.000 1.036 116 D HN 0.167 nan 8.370 nan 0.000 0.428 117 F N 0.302 120.240 119.950 -0.020 0.000 2.155 117 F HA -0.223 4.304 4.527 -0.000 0.000 0.483 117 F C -0.794 174.999 175.800 -0.011 0.000 1.244 117 F CA -0.015 57.973 58.000 -0.020 0.000 1.560 117 F CB -0.719 38.256 39.000 -0.042 0.000 2.469 117 F HN 0.093 nan 8.300 nan 0.000 0.732 118 R N 3.791 124.223 120.500 -0.113 0.000 2.834 118 R HA 0.590 4.930 4.340 -0.000 0.000 0.362 118 R C 0.524 176.676 176.300 -0.246 0.000 1.147 118 R CA -0.202 55.743 56.100 -0.258 0.000 1.125 118 R CB 0.885 31.139 30.300 -0.078 0.000 1.361 118 R HN 1.435 nan 8.270 nan 0.000 0.598 119 G N 0.487 108.967 108.800 -0.532 0.000 2.617 119 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 119 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 119 G C -0.328 174.827 174.900 0.425 0.000 1.214 119 G CA -1.067 43.988 45.100 -0.075 0.000 0.796 119 G HN 0.081 nan 8.290 nan 0.000 0.654 120 L N 0.305 121.812 121.223 0.472 0.000 2.638 120 L HA 0.412 4.752 4.340 -0.000 0.000 0.158 120 L C 1.079 178.222 176.870 0.454 0.000 1.081 120 L CA -0.645 54.473 54.840 0.463 0.000 1.434 120 L CB 0.134 42.424 42.059 0.385 0.000 2.076 120 L HN 0.637 nan 8.230 nan 0.000 0.470 121 N N 0.643 119.662 118.700 0.532 0.000 2.524 121 N HA 0.193 4.933 4.740 -0.000 0.000 0.261 121 N C -2.030 173.714 175.510 0.391 0.000 0.998 121 N CA -1.848 51.432 53.050 0.384 0.000 0.915 121 N CB 1.850 40.471 38.487 0.223 0.000 1.187 121 N HN 0.171 nan 8.380 nan 0.000 0.507 122 P HA -0.120 nan 4.420 nan 0.000 0.223 122 P C -0.209 177.194 177.300 0.171 0.000 1.140 122 P CA 1.335 64.464 63.100 0.049 0.000 0.783 122 P CB 0.542 32.261 31.700 0.033 0.000 0.759 123 N N -1.588 117.247 118.700 0.226 0.000 2.317 123 N HA 0.022 4.762 4.740 -0.000 0.000 0.199 123 N C 1.403 177.078 175.510 0.276 0.000 1.145 123 N CA 0.130 53.325 53.050 0.241 0.000 0.882 123 N CB -0.785 37.781 38.487 0.132 0.000 1.113 123 N HN -0.138 nan 8.380 nan 0.000 0.486 124 S N 0.564 116.371 115.700 0.178 0.000 2.535 124 S HA -0.113 4.357 4.470 -0.000 0.000 0.259 124 S C 0.607 175.146 174.600 -0.102 0.000 0.977 124 S CA 1.053 59.188 58.200 -0.109 0.000 0.962 124 S CB -0.468 62.402 63.200 -0.550 0.000 0.742 124 S HN 0.295 nan 8.310 nan 0.000 0.530 125 F N 0.791 120.932 119.950 0.317 0.000 2.222 125 F HA 0.212 4.739 4.527 -0.000 0.000 0.285 125 F C 0.743 176.608 175.800 0.108 0.000 1.068 125 F CA -0.590 57.575 58.000 0.277 0.000 1.265 125 F CB -0.765 38.378 39.000 0.239 0.000 1.087 125 F HN -0.066 nan 8.300 nan 0.000 0.511 126 D N 0.915 121.560 120.400 0.409 0.000 5.149 126 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 126 D C 1.159 177.538 176.300 0.132 0.000 0.960 126 D CA 1.490 55.608 54.000 0.196 0.000 1.121 126 D CB -0.536 40.345 40.800 0.135 0.000 1.010 126 D HN 0.644 nan 8.370 nan 0.000 0.557 127 G N 2.928 111.779 108.800 0.085 0.000 4.148 127 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.221 127 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.221 127 G C 0.234 175.172 174.900 0.063 0.000 1.373 127 G CA 0.408 45.541 45.100 0.056 0.000 0.940 127 G HN 0.627 nan 8.290 nan 0.000 0.610 128 R N 2.176 122.735 120.500 0.100 0.000 2.537 128 R HA 0.298 4.638 4.340 -0.000 0.000 0.281 128 R C 1.399 177.766 176.300 0.112 0.000 0.988 128 R CA 0.164 56.328 56.100 0.106 0.000 1.077 128 R CB -0.566 29.814 30.300 0.133 0.000 0.932 128 R HN 0.815 nan 8.270 nan 0.000 0.409 129 G N 3.077 111.915 108.800 0.063 0.000 3.279 129 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.230 129 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.230 129 G C -0.178 174.772 174.900 0.083 0.000 1.230 129 G CA -0.233 44.885 45.100 0.030 0.000 0.891 129 G HN 0.527 nan 8.290 nan 0.000 0.518 130 N N -0.785 118.016 118.700 0.168 0.000 2.329 130 N HA 0.362 5.102 4.740 -0.000 0.000 0.282 130 N C -1.880 173.849 175.510 0.365 0.000 1.198 130 N CA -0.646 52.531 53.050 0.211 0.000 0.790 130 N CB 1.934 40.483 38.487 0.104 0.000 1.579 130 N HN 0.039 nan 8.380 nan 0.000 0.475 131 Y N 0.422 120.801 120.300 0.132 0.000 2.621 131 Y HA 0.510 5.060 4.550 -0.000 0.000 0.334 131 Y C -0.898 174.956 175.900 -0.077 0.000 1.074 131 Y CA -0.599 57.451 58.100 -0.084 0.000 1.149 131 Y CB 1.601 39.840 38.460 -0.369 0.000 1.302 131 Y HN 0.443 nan 8.280 nan 0.000 0.501 132 N N 2.717 121.034 118.700 -0.639 0.000 2.371 132 N HA 0.439 5.179 4.740 -0.000 0.000 0.280 132 N C -2.109 173.054 175.510 -0.579 0.000 1.084 132 N CA -0.480 52.322 53.050 -0.414 0.000 0.892 132 N CB 2.626 40.967 38.487 -0.244 0.000 1.653 132 N HN 0.610 nan 8.380 nan 0.000 0.480 133 L N -1.328 119.736 121.223 -0.265 0.000 2.327 133 L HA 1.015 5.355 4.340 -0.000 0.000 0.258 133 L C 0.093 176.909 176.870 -0.091 0.000 1.024 133 L CA -0.616 54.111 54.840 -0.188 0.000 0.825 133 L CB 1.768 43.793 42.059 -0.056 0.000 1.386 133 L HN 0.469 nan 8.230 nan 0.000 0.417 134 G N 0.911 109.663 108.800 -0.080 0.000 2.537 134 G HA2 0.794 4.754 3.960 -0.000 0.000 0.308 134 G HA3 0.794 4.754 3.960 -0.000 0.000 0.308 134 G C -1.624 173.247 174.900 -0.049 0.000 1.237 134 G CA -0.799 44.270 45.100 -0.052 0.000 0.968 134 G HN 0.602 nan 8.290 nan 0.000 0.481 135 L N -0.764 120.442 121.223 -0.029 0.000 2.434 135 L HA 0.557 4.897 4.340 -0.000 0.000 0.260 135 L C 0.991 177.848 176.870 -0.022 0.000 0.983 135 L CA -0.805 54.012 54.840 -0.039 0.000 0.820 135 L CB 2.448 44.498 42.059 -0.015 0.000 1.361 135 L HN 0.705 nan 8.230 nan 0.000 0.410 136 R N 0.088 120.568 120.500 -0.033 0.000 2.064 136 R HA 0.285 4.625 4.340 -0.000 0.000 0.210 136 R C -0.390 175.908 176.300 -0.003 0.000 1.221 136 R CA -0.208 55.883 56.100 -0.016 0.000 1.055 136 R CB 0.118 30.407 30.300 -0.020 0.000 0.946 136 R HN 0.522 nan 8.270 nan 0.000 0.459 137 E N 3.007 123.198 120.200 -0.016 0.000 2.257 137 E HA -0.037 4.313 4.350 -0.000 0.000 0.278 137 E C 0.618 177.225 176.600 0.012 0.000 1.049 137 E CA -0.173 56.229 56.400 0.002 0.000 0.876 137 E CB 1.005 30.698 29.700 -0.012 0.000 1.035 137 E HN 0.273 nan 8.360 nan 0.000 0.419 138 Q N 4.580 124.419 119.800 0.065 0.000 2.384 138 Q HA -0.049 4.291 4.340 -0.000 0.000 0.207 138 Q C 1.626 177.752 176.000 0.209 0.000 0.904 138 Q CA 0.512 56.410 55.803 0.160 0.000 0.933 138 Q CB -0.106 28.717 28.738 0.142 0.000 1.077 138 Q HN 0.699 nan 8.270 nan 0.000 0.522 139 L N -1.915 119.376 121.223 0.113 0.000 2.217 139 L HA 0.073 4.413 4.340 -0.000 0.000 0.211 139 L C 2.236 179.160 176.870 0.089 0.000 1.107 139 L CA 0.683 55.593 54.840 0.116 0.000 0.783 139 L CB -0.798 41.325 42.059 0.107 0.000 0.919 139 L HN -0.086 nan 8.230 nan 0.000 0.442 140 I N -0.100 120.458 120.570 -0.020 0.000 2.227 140 I HA -0.318 3.852 4.170 -0.000 0.000 0.250 140 I C 1.168 177.172 176.117 -0.188 0.000 1.087 140 I CA 1.008 62.215 61.300 -0.153 0.000 1.352 140 I CB -0.870 36.937 38.000 -0.323 0.000 1.043 140 I HN 0.120 nan 8.210 nan 0.000 0.425 141 F N 2.008 121.934 119.950 -0.039 0.000 2.640 141 F HA -0.044 4.483 4.527 -0.000 0.000 0.329 141 F C -0.468 175.312 175.800 -0.033 0.000 1.224 141 F CA -1.158 56.811 58.000 -0.052 0.000 1.373 141 F CB -0.751 38.225 39.000 -0.039 0.000 1.129 141 F HN -0.120 nan 8.300 nan 0.000 0.610 142 P HA -0.151 nan 4.420 nan 0.000 0.212 142 P C 0.300 177.651 177.300 0.085 0.000 1.179 142 P CA 1.468 64.624 63.100 0.092 0.000 0.898 142 P CB -0.225 31.517 31.700 0.070 0.000 0.775 143 E N 0.699 120.950 120.200 0.085 0.000 2.705 143 E HA 0.185 4.535 4.350 -0.000 0.000 0.272 143 E C -0.167 176.465 176.600 0.053 0.000 1.528 143 E CA -0.222 56.212 56.400 0.056 0.000 1.750 143 E CB -0.983 28.739 29.700 0.037 0.000 1.439 143 E HN 0.179 nan 8.360 nan 0.000 0.449 144 I N 0.917 121.527 120.570 0.068 0.000 2.654 144 I HA 0.024 4.194 4.170 -0.000 0.000 0.282 144 I C -0.102 176.054 176.117 0.064 0.000 1.258 144 I CA -0.387 60.948 61.300 0.057 0.000 1.088 144 I CB 1.362 39.399 38.000 0.061 0.000 1.316 144 I HN 0.191 nan 8.210 nan 0.000 0.448 145 T N 3.492 118.077 114.554 0.052 0.000 2.616 145 T HA 0.022 4.372 4.350 -0.000 0.000 0.327 145 T C 0.840 175.592 174.700 0.087 0.000 1.049 145 T CA 0.699 62.842 62.100 0.072 0.000 1.022 145 T CB 0.349 69.251 68.868 0.057 0.000 1.009 145 T HN 0.581 nan 8.240 nan 0.000 0.535 146 Y N 0.457 120.765 120.300 0.014 0.000 2.503 146 Y HA 0.087 4.637 4.550 -0.000 0.000 0.277 146 Y C 2.134 178.041 175.900 0.011 0.000 1.102 146 Y CA 1.231 59.338 58.100 0.012 0.000 1.261 146 Y CB -0.399 38.065 38.460 0.007 0.000 1.096 146 Y HN 0.869 nan 8.280 nan 0.000 0.546 147 D N 0.535 120.974 120.400 0.065 0.000 2.123 147 D HA -0.261 4.379 4.640 -0.000 0.000 0.196 147 D C 1.281 177.531 176.300 -0.083 0.000 0.992 147 D CA 1.457 55.465 54.000 0.012 0.000 0.833 147 D CB -0.497 40.337 40.800 0.056 0.000 0.954 147 D HN 0.290 nan 8.370 nan 0.000 0.455 148 M N 1.213 120.770 119.600 -0.073 0.000 3.568 148 M HA 0.283 4.763 4.480 -0.000 0.000 0.213 148 M C -0.978 175.259 176.300 -0.105 0.000 1.256 148 M CA -0.704 54.553 55.300 -0.072 0.000 1.418 148 M CB 0.452 33.032 32.600 -0.034 0.000 1.102 148 M HN 0.104 nan 8.290 nan 0.000 0.599 149 V N -0.382 119.425 119.914 -0.178 0.000 2.668 149 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 149 V C 0.003 175.989 176.094 -0.180 0.000 1.071 149 V CA -0.688 61.505 62.300 -0.178 0.000 0.894 149 V CB 1.601 33.280 31.823 -0.241 0.000 1.008 149 V HN 0.513 nan 8.190 nan 0.000 0.425 150 D N 4.706 125.041 120.400 -0.108 0.000 2.149 150 D HA 0.426 5.066 4.640 -0.000 0.000 0.201 150 D C 0.845 177.097 176.300 -0.080 0.000 0.972 150 D CA 1.614 55.564 54.000 -0.082 0.000 0.835 150 D CB 0.217 40.988 40.800 -0.048 0.000 0.966 150 D HN 1.233 nan 8.370 nan 0.000 0.476 151 A N -1.161 121.615 122.820 -0.073 0.000 2.594 151 A HA 0.563 4.883 4.320 -0.000 0.000 0.307 151 A C -1.461 176.101 177.584 -0.037 0.000 1.203 151 A CA -0.735 51.275 52.037 -0.046 0.000 0.644 151 A CB 0.087 19.076 19.000 -0.019 0.000 1.349 151 A HN 0.057 nan 8.150 nan 0.000 0.510 152 L N -0.148 121.071 121.223 -0.007 0.000 2.468 152 L HA 0.782 5.122 4.340 -0.000 0.000 0.254 152 L C 0.430 177.302 176.870 0.004 0.000 1.171 152 L CA 0.449 55.292 54.840 0.006 0.000 0.809 152 L CB 0.721 42.792 42.059 0.020 0.000 1.155 152 L HN 0.716 nan 8.230 nan 0.000 0.473 153 R N -0.088 120.419 120.500 0.012 0.000 2.943 153 R HA 0.286 4.626 4.340 -0.000 0.000 0.276 153 R C -0.072 176.241 176.300 0.022 0.000 1.076 153 R CA 0.141 56.247 56.100 0.010 0.000 0.899 153 R CB 0.167 30.470 30.300 0.004 0.000 1.424 153 R HN 0.854 nan 8.270 nan 0.000 0.344 154 G N 2.441 111.250 108.800 0.015 0.000 2.268 154 G HA2 0.315 4.275 3.960 -0.000 0.000 0.330 154 G HA3 0.315 4.275 3.960 -0.000 0.000 0.330 154 G C 0.173 175.092 174.900 0.033 0.000 1.413 154 G CA 0.666 45.779 45.100 0.021 0.000 1.094 154 G HN 0.530 nan 8.290 nan 0.000 0.581 155 M N -3.191 116.426 119.600 0.029 0.000 3.015 155 M HA 0.403 4.883 4.480 -0.000 0.000 0.272 155 M C -2.562 173.749 176.300 0.019 0.000 1.085 155 M CA -0.922 54.398 55.300 0.033 0.000 0.795 155 M CB 1.790 34.438 32.600 0.080 0.000 1.632 155 M HN 0.228 nan 8.290 nan 0.000 0.535 156 D N 2.183 122.589 120.400 0.009 0.000 2.505 156 D HA 0.666 5.306 4.640 -0.000 0.000 0.250 156 D C -1.231 175.069 176.300 0.000 0.000 1.164 156 D CA -0.124 53.871 54.000 -0.009 0.000 0.870 156 D CB 1.763 42.544 40.800 -0.031 0.000 1.160 156 D HN 0.622 nan 8.370 nan 0.000 0.549 157 I N 0.742 121.324 120.570 0.020 0.000 2.354 157 I HA 0.673 4.843 4.170 -0.000 0.000 0.292 157 I C 0.056 176.180 176.117 0.012 0.000 0.989 157 I CA -1.155 60.172 61.300 0.045 0.000 1.188 157 I CB 1.785 39.884 38.000 0.166 0.000 1.342 157 I HN 0.215 nan 8.210 nan 0.000 0.457 158 A N 6.317 129.133 122.820 -0.006 0.000 2.285 158 A HA 0.593 4.913 4.320 -0.000 0.000 0.310 158 A C -0.692 176.896 177.584 0.006 0.000 1.266 158 A CA -0.604 51.426 52.037 -0.011 0.000 0.832 158 A CB 1.410 20.389 19.000 -0.034 0.000 1.163 158 A HN 0.617 nan 8.150 nan 0.000 0.499 159 V N 4.454 124.400 119.914 0.053 0.000 2.394 159 V HA 0.704 4.824 4.120 -0.000 0.000 0.282 159 V C -0.871 175.239 176.094 0.026 0.000 1.031 159 V CA -0.249 62.075 62.300 0.039 0.000 0.881 159 V CB 1.348 33.224 31.823 0.087 0.000 0.982 159 V HN 0.637 nan 8.190 nan 0.000 0.451 160 V N 6.122 126.024 119.914 -0.019 0.000 2.487 160 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 160 V C 0.122 176.194 176.094 -0.036 0.000 1.028 160 V CA -0.297 61.996 62.300 -0.011 0.000 0.860 160 V CB 2.041 33.852 31.823 -0.020 0.000 0.991 160 V HN 1.037 nan 8.190 nan 0.000 0.427 161 T N 0.762 115.305 114.554 -0.018 0.000 2.924 161 T HA 0.235 4.585 4.350 -0.000 0.000 0.291 161 T C 1.030 175.717 174.700 -0.021 0.000 1.045 161 T CA -0.052 62.026 62.100 -0.037 0.000 1.015 161 T CB 1.751 70.590 68.868 -0.048 0.000 1.103 161 T HN 0.682 nan 8.240 nan 0.000 0.496 162 T N 0.533 115.075 114.554 -0.021 0.000 3.025 162 T HA 0.095 4.445 4.350 -0.000 0.000 0.270 162 T C 0.997 175.690 174.700 -0.013 0.000 1.126 162 T CA 0.632 62.730 62.100 -0.005 0.000 1.105 162 T CB -0.824 68.054 68.868 0.018 0.000 0.884 162 T HN 0.854 nan 8.240 nan 0.000 0.522 163 A N 0.877 123.675 122.820 -0.037 0.000 2.555 163 A HA 0.203 4.523 4.320 -0.000 0.000 0.233 163 A C 1.110 178.674 177.584 -0.033 0.000 1.060 163 A CA 0.197 52.199 52.037 -0.059 0.000 0.759 163 A CB 0.214 19.159 19.000 -0.093 0.000 0.995 163 A HN 0.707 nan 8.150 nan 0.000 0.506 164 E N 0.552 120.733 120.200 -0.031 0.000 2.121 164 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 164 E C 0.907 177.491 176.600 -0.027 0.000 0.940 164 E CA 0.807 57.199 56.400 -0.014 0.000 0.884 164 E CB -0.505 29.197 29.700 0.004 0.000 0.874 164 E HN 0.861 nan 8.360 nan 0.000 0.471 165 T N 0.026 114.554 114.554 -0.045 0.000 2.816 165 T HA 0.059 4.409 4.350 -0.000 0.000 0.282 165 T C 0.587 175.220 174.700 -0.111 0.000 0.993 165 T CA -0.570 61.497 62.100 -0.056 0.000 0.994 165 T CB 1.007 69.850 68.868 -0.043 0.000 1.025 165 T HN -0.192 nan 8.240 nan 0.000 0.529 166 D N 0.783 121.100 120.400 -0.137 0.000 2.077 166 D HA -0.035 4.605 4.640 -0.000 0.000 0.196 166 D C 2.017 178.101 176.300 -0.359 0.000 0.986 166 D CA 1.366 55.191 54.000 -0.293 0.000 0.829 166 D CB -0.488 40.143 40.800 -0.282 0.000 0.983 166 D HN 0.759 nan 8.370 nan 0.000 0.453 167 E N 1.439 121.511 120.200 -0.213 0.000 2.045 167 E HA -0.235 4.115 4.350 -0.000 0.000 0.212 167 E C 1.980 178.500 176.600 -0.134 0.000 1.039 167 E CA 1.468 57.801 56.400 -0.113 0.000 0.860 167 E CB -0.353 29.390 29.700 0.072 0.000 0.776 167 E HN 0.375 nan 8.360 nan 0.000 0.467 168 E N 0.067 120.140 120.200 -0.210 0.000 2.164 168 E HA -0.350 4.000 4.350 -0.000 0.000 0.206 168 E C 1.963 178.372 176.600 -0.319 0.000 1.032 168 E CA 1.275 57.372 56.400 -0.505 0.000 0.832 168 E CB -0.267 29.216 29.700 -0.362 0.000 0.742 168 E HN 0.350 nan 8.360 nan 0.000 0.460 169 A N 1.318 123.982 122.820 -0.259 0.000 1.832 169 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 169 A C 2.059 179.494 177.584 -0.248 0.000 1.204 169 A CA 1.663 53.562 52.037 -0.229 0.000 0.606 169 A CB -0.508 18.352 19.000 -0.234 0.000 0.849 169 A HN 0.136 nan 8.150 nan 0.000 0.445 170 R N 0.637 120.847 120.500 -0.483 0.000 2.115 170 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 170 R C 2.053 178.336 176.300 -0.028 0.000 1.133 170 R CA 2.690 58.565 56.100 -0.375 0.000 0.935 170 R CB -1.297 28.648 30.300 -0.593 0.000 0.853 170 R HN 0.409 nan 8.270 nan 0.000 0.433 171 A N 0.966 123.790 122.820 0.006 0.000 1.915 171 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 171 A C 2.150 179.812 177.584 0.130 0.000 1.198 171 A CA 1.981 54.111 52.037 0.155 0.000 0.647 171 A CB -1.085 18.143 19.000 0.380 0.000 0.825 171 A HN 0.464 nan 8.150 nan 0.000 0.456 172 L N -0.376 120.876 121.223 0.049 0.000 1.924 172 L HA -0.191 4.149 4.340 -0.000 0.000 0.222 172 L C 2.417 179.325 176.870 0.064 0.000 1.081 172 L CA 2.344 57.216 54.840 0.053 0.000 0.780 172 L CB -0.824 41.230 42.059 -0.009 0.000 0.891 172 L HN 0.452 nan 8.230 nan 0.000 0.434 173 L N -0.304 120.900 121.223 -0.032 0.000 2.030 173 L HA -0.350 3.990 4.340 -0.000 0.000 0.222 173 L C 2.650 179.583 176.870 0.105 0.000 1.082 173 L CA 2.159 56.891 54.840 -0.180 0.000 0.785 173 L CB -0.867 40.944 42.059 -0.414 0.000 0.895 173 L HN 0.541 nan 8.230 nan 0.000 0.439 174 E N -0.173 120.171 120.200 0.241 0.000 2.171 174 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 174 E C 2.156 178.885 176.600 0.215 0.000 0.997 174 E CA 1.164 57.748 56.400 0.307 0.000 0.810 174 E CB 0.001 29.907 29.700 0.343 0.000 0.738 174 E HN 0.261 nan 8.360 nan 0.000 0.467 175 L N -0.088 121.244 121.223 0.183 0.000 2.156 175 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 175 L C 1.884 178.860 176.870 0.176 0.000 1.095 175 L CA 1.094 56.030 54.840 0.160 0.000 0.770 175 L CB -0.110 42.036 42.059 0.147 0.000 0.914 175 L HN 0.191 nan 8.230 nan 0.000 0.439 176 L N -0.904 120.453 121.223 0.224 0.000 2.418 176 L HA 0.307 4.647 4.340 -0.000 0.000 0.218 176 L C 1.156 178.183 176.870 0.261 0.000 1.125 176 L CA 0.854 55.857 54.840 0.272 0.000 0.835 176 L CB -0.489 41.782 42.059 0.352 0.000 0.953 176 L HN 0.284 nan 8.230 nan 0.000 0.454 177 G N -0.902 108.055 108.800 0.262 0.000 2.629 177 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.154 177 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.154 177 G C -0.373 174.571 174.900 0.073 0.000 1.077 177 G CA -0.868 44.319 45.100 0.145 0.000 0.831 177 G HN 0.007 nan 8.290 nan 0.000 0.495 178 F N 0.986 120.844 119.950 -0.153 0.000 2.359 178 F HA 0.413 4.940 4.527 -0.000 0.000 0.355 178 F C -1.654 173.791 175.800 -0.593 0.000 1.132 178 F CA -2.716 55.066 58.000 -0.363 0.000 1.246 178 F CB 1.430 40.138 39.000 -0.487 0.000 1.569 178 F HN -0.067 nan 8.300 nan 0.000 0.561 179 P HA -0.198 nan 4.420 nan 0.000 0.198 179 P C -0.535 176.710 177.300 -0.092 0.000 0.910 179 P CA 0.944 63.985 63.100 -0.099 0.000 1.202 179 P CB -0.597 31.114 31.700 0.017 0.000 1.231 180 F N 1.458 121.489 119.950 0.134 0.000 2.396 180 F HA 0.237 4.764 4.527 -0.000 0.000 0.343 180 F C 1.821 177.670 175.800 0.082 0.000 1.104 180 F CA -0.601 57.479 58.000 0.133 0.000 1.161 180 F CB 0.968 40.048 39.000 0.134 0.000 1.146 180 F HN 0.089 nan 8.300 nan 0.000 0.522 181 R N 4.079 124.789 120.500 0.350 0.000 3.732 181 R HA 0.064 4.404 4.340 -0.000 0.000 0.258 181 R C 0.681 177.083 176.300 0.170 0.000 1.661 181 R CA -0.183 56.031 56.100 0.189 0.000 1.424 181 R CB -0.286 30.121 30.300 0.177 0.000 1.308 181 R HN 0.632 nan 8.270 nan 0.000 0.634 182 K N 0.000 120.513 120.400 0.189 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.353 56.287 0.110 0.000 0.838 182 K CB 0.000 32.563 32.500 0.106 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543