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 2zzi_1_B DATA FIRST_RESID 3 DATA SEQUENCE VFPVTLGPLQ ENAYLVETGE GPVLIDPGDE PEKLLALFQT TGLIPLAILL DATA SEQUENCE THAHFDHVGA VAPLVEALDL PVYLHPLDLP LYEGADLAAR AWGLAIPKPP DATA SEQUENCE LPVRPLEEGM RLFGFQVLHL PGHSPGHVAF YDPEGAQVFS GDLLFRGSVG DATA SEQUENCE RYDLPGADPK ALFASLKRLL SLPPETRVHP GHGPGTTLGL EARTNPFLT 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.117 176.094 0.038 0.000 1.182 3 V CA 0.000 62.389 62.300 0.148 0.000 1.235 3 V CB 0.000 31.933 31.823 0.183 0.000 1.184 4 F N 4.525 124.573 119.950 0.163 0.000 2.732 4 F HA 0.429 4.957 4.527 0.002 0.000 0.312 4 F C -1.962 173.874 175.800 0.060 0.000 1.240 4 F CA -2.097 55.961 58.000 0.097 0.000 1.211 4 F CB 0.933 39.972 39.000 0.065 0.000 1.331 4 F HN 0.297 nan 8.300 nan 0.000 0.537 5 P HA -0.099 nan 4.420 nan 0.000 0.263 5 P C -0.543 176.722 177.300 -0.060 0.000 1.162 5 P CA 0.529 63.608 63.100 -0.034 0.000 0.758 5 P CB 1.012 32.758 31.700 0.076 0.000 0.773 6 V N 3.157 122.958 119.914 -0.189 0.000 2.924 6 V HA 0.357 4.478 4.120 0.002 0.000 0.300 6 V C -1.080 174.910 176.094 -0.173 0.000 1.227 6 V CA -0.268 61.960 62.300 -0.120 0.000 0.954 6 V CB 2.624 34.404 31.823 -0.072 0.000 1.055 6 V HN 0.409 nan 8.190 nan 0.000 0.429 7 T N 8.111 122.589 114.554 -0.127 0.000 2.756 7 T HA 0.659 5.010 4.350 0.002 0.000 0.290 7 T C -0.336 174.299 174.700 -0.108 0.000 0.985 7 T CA -0.125 61.899 62.100 -0.126 0.000 0.955 7 T CB 0.447 69.262 68.868 -0.088 0.000 0.930 7 T HN 0.568 nan 8.240 nan 0.000 0.451 8 L N 2.017 123.165 121.223 -0.126 0.000 2.304 8 L HA 0.883 5.224 4.340 0.002 0.000 0.268 8 L C 0.885 177.702 176.870 -0.088 0.000 1.010 8 L CA -1.161 53.618 54.840 -0.102 0.000 0.813 8 L CB 1.133 43.127 42.059 -0.107 0.000 1.315 8 L HN 0.832 nan 8.230 nan 0.000 0.445 9 G N 0.620 109.386 108.800 -0.057 0.000 2.785 9 G HA2 -0.152 3.809 3.960 0.002 0.000 0.685 9 G HA3 -0.152 3.809 3.960 0.002 0.000 0.685 9 G C -2.341 172.552 174.900 -0.011 0.000 1.480 9 G CA -0.619 44.463 45.100 -0.031 0.000 0.915 9 G HN 0.515 nan 8.290 nan 0.000 0.576 10 P HA -0.059 nan 4.420 nan 0.000 0.217 10 P C 1.847 179.176 177.300 0.049 0.000 1.148 10 P CA 1.115 64.242 63.100 0.045 0.000 0.828 10 P CB 0.066 31.812 31.700 0.077 0.000 0.783 11 L N -1.655 119.585 121.223 0.028 0.000 2.611 11 L HA 0.098 4.439 4.340 0.002 0.000 0.229 11 L C 0.136 177.032 176.870 0.043 0.000 1.137 11 L CA 0.094 54.950 54.840 0.026 0.000 0.901 11 L CB -0.584 41.442 42.059 -0.055 0.000 1.098 11 L HN -0.011 nan 8.230 nan 0.000 0.456 12 Q N 1.331 121.130 119.800 -0.002 0.000 2.454 12 Q HA -0.210 4.131 4.340 0.002 0.000 0.341 12 Q C 0.318 176.275 176.000 -0.071 0.000 1.437 12 Q CA 0.917 56.705 55.803 -0.025 0.000 0.935 12 Q CB -1.231 27.510 28.738 0.005 0.000 1.164 12 Q HN 0.579 nan 8.270 nan 0.000 0.373 13 E N 0.887 120.960 120.200 -0.210 0.000 2.342 13 E HA 0.187 4.538 4.350 0.002 0.000 0.257 13 E C -0.542 175.856 176.600 -0.337 0.000 1.150 13 E CA -0.377 55.733 56.400 -0.484 0.000 0.926 13 E CB 0.572 29.838 29.700 -0.723 0.000 1.074 13 E HN 0.386 nan 8.360 nan 0.000 0.449 14 N N 0.970 119.473 118.700 -0.328 0.000 2.816 14 N HA 0.322 5.063 4.740 0.002 0.000 0.236 14 N C -0.837 174.455 175.510 -0.365 0.000 1.076 14 N CA -0.483 52.383 53.050 -0.308 0.000 0.902 14 N CB 1.416 39.781 38.487 -0.203 0.000 1.149 14 N HN 0.429 nan 8.380 nan 0.000 0.506 15 A N 2.105 124.742 122.820 -0.305 0.000 2.407 15 A HA 0.355 4.676 4.320 0.002 0.000 0.248 15 A C -0.962 176.446 177.584 -0.294 0.000 1.082 15 A CA 0.250 52.187 52.037 -0.166 0.000 0.785 15 A CB 0.099 19.038 19.000 -0.101 0.000 1.020 15 A HN 0.563 nan 8.150 nan 0.000 0.489 16 Y N 0.623 120.960 120.300 0.062 0.000 2.391 16 Y HA 0.493 5.044 4.550 0.002 0.000 0.341 16 Y C -0.304 175.613 175.900 0.027 0.000 0.965 16 Y CA -0.754 57.403 58.100 0.094 0.000 1.067 16 Y CB 1.909 40.460 38.460 0.152 0.000 1.199 16 Y HN 0.568 nan 8.280 nan 0.000 0.450 17 L N 4.350 125.738 121.223 0.275 0.000 2.264 17 L HA 0.695 5.037 4.340 0.002 0.000 0.289 17 L C -0.965 176.040 176.870 0.225 0.000 1.044 17 L CA -0.482 54.489 54.840 0.218 0.000 0.807 17 L CB 0.880 43.097 42.059 0.264 0.000 1.192 17 L HN 0.463 nan 8.230 nan 0.000 0.425 18 V N 4.074 124.024 119.914 0.061 0.000 2.680 18 V HA 0.476 4.597 4.120 0.002 0.000 0.309 18 V C -0.420 175.690 176.094 0.026 0.000 1.052 18 V CA -0.865 61.468 62.300 0.054 0.000 0.908 18 V CB 1.870 33.672 31.823 -0.035 0.000 1.001 18 V HN 0.752 nan 8.190 nan 0.000 0.431 19 E N 2.574 122.802 120.200 0.046 0.000 2.113 19 E HA 0.597 4.948 4.350 0.002 0.000 0.273 19 E C -0.316 176.261 176.600 -0.039 0.000 0.924 19 E CA -0.340 56.070 56.400 0.016 0.000 0.764 19 E CB 1.276 31.011 29.700 0.058 0.000 1.104 19 E HN 0.931 nan 8.360 nan 0.000 0.406 20 T N 0.385 114.900 114.554 -0.065 0.000 2.883 20 T HA 0.475 4.826 4.350 0.002 0.000 0.284 20 T C 1.319 175.994 174.700 -0.041 0.000 1.041 20 T CA -0.350 61.691 62.100 -0.100 0.000 1.007 20 T CB 1.232 69.999 68.868 -0.169 0.000 1.220 20 T HN 0.391 nan 8.240 nan 0.000 0.552 21 G N 0.327 109.097 108.800 -0.051 0.000 2.556 21 G HA2 -0.231 3.730 3.960 0.002 0.000 0.220 21 G HA3 -0.231 3.730 3.960 0.002 0.000 0.220 21 G C 0.911 175.812 174.900 0.001 0.000 1.156 21 G CA 1.097 46.180 45.100 -0.028 0.000 0.766 21 G HN 0.776 nan 8.290 nan 0.000 0.583 22 E N 0.274 120.498 120.200 0.040 0.000 2.445 22 E HA 0.416 4.768 4.350 0.002 0.000 0.189 22 E C 1.349 178.036 176.600 0.145 0.000 1.069 22 E CA 0.534 56.994 56.400 0.100 0.000 0.871 22 E CB 0.082 29.849 29.700 0.112 0.000 0.991 22 E HN 0.628 nan 8.360 nan 0.000 0.481 23 G N 0.923 109.763 108.800 0.068 0.000 2.499 23 G HA2 -0.210 3.751 3.960 0.002 0.000 0.232 23 G HA3 -0.210 3.751 3.960 0.002 0.000 0.232 23 G C -2.525 172.349 174.900 -0.043 0.000 1.251 23 G CA -0.736 44.373 45.100 0.016 0.000 0.917 23 G HN 0.097 nan 8.290 nan 0.000 0.580 24 P HA 0.517 nan 4.420 nan 0.000 0.280 24 P C 0.044 177.172 177.300 -0.287 0.000 1.244 24 P CA 0.273 63.288 63.100 -0.142 0.000 0.784 24 P CB 1.413 33.031 31.700 -0.136 0.000 0.913 25 V N 1.425 121.158 119.914 -0.303 0.000 3.130 25 V HA 0.729 4.850 4.120 0.002 0.000 0.310 25 V C -1.407 174.536 176.094 -0.252 0.000 1.158 25 V CA -1.255 60.796 62.300 -0.415 0.000 1.029 25 V CB 2.222 33.669 31.823 -0.626 0.000 1.057 25 V HN 0.274 nan 8.190 nan 0.000 0.436 26 L N 2.731 123.816 121.223 -0.231 0.000 2.372 26 L HA 0.673 5.014 4.340 0.002 0.000 0.274 26 L C -0.709 176.076 176.870 -0.142 0.000 0.988 26 L CA -0.306 54.469 54.840 -0.108 0.000 0.833 26 L CB 1.250 43.310 42.059 0.002 0.000 1.236 26 L HN 0.702 nan 8.230 nan 0.000 0.410 27 I N 5.097 125.591 120.570 -0.127 0.000 2.304 27 I HA 0.291 4.462 4.170 0.002 0.000 0.291 27 I C -0.446 175.711 176.117 0.067 0.000 1.018 27 I CA -0.626 60.609 61.300 -0.107 0.000 1.260 27 I CB 0.765 38.644 38.000 -0.203 0.000 1.390 27 I HN 0.606 nan 8.210 nan 0.000 0.475 28 D N 6.146 126.592 120.400 0.077 0.000 2.956 28 D HA -0.104 4.537 4.640 0.002 0.000 0.240 28 D C -2.262 174.063 176.300 0.042 0.000 1.141 28 D CA 0.143 54.207 54.000 0.107 0.000 0.820 28 D CB -0.719 40.212 40.800 0.217 0.000 0.988 28 D HN 0.380 nan 8.370 nan 0.000 0.417 29 P HA 0.124 nan 4.420 nan 0.000 0.263 29 P C 1.363 178.656 177.300 -0.012 0.000 1.601 29 P CA 0.056 63.162 63.100 0.010 0.000 1.161 29 P CB 0.645 32.370 31.700 0.041 0.000 1.730 30 G N 2.131 110.892 108.800 -0.066 0.000 2.402 30 G HA2 -0.128 3.833 3.960 0.002 0.000 0.216 30 G HA3 -0.128 3.833 3.960 0.002 0.000 0.216 30 G C 0.398 175.265 174.900 -0.055 0.000 1.162 30 G CA 0.749 45.789 45.100 -0.100 0.000 0.777 30 G HN 0.467 nan 8.290 nan 0.000 0.539 31 D N -2.261 118.106 120.400 -0.055 0.000 2.865 31 D HA 0.131 4.772 4.640 0.002 0.000 0.343 31 D C -1.099 175.175 176.300 -0.044 0.000 1.372 31 D CA -0.609 53.372 54.000 -0.032 0.000 0.862 31 D CB -0.209 40.578 40.800 -0.021 0.000 1.425 31 D HN 0.128 nan 8.370 nan 0.000 0.501 32 E N -0.286 119.894 120.200 -0.035 0.000 2.393 32 E HA -0.153 4.198 4.350 0.002 0.000 0.169 32 E C -1.985 174.580 176.600 -0.058 0.000 1.591 32 E CA 0.208 56.581 56.400 -0.045 0.000 0.661 32 E CB -0.555 29.112 29.700 -0.056 0.000 1.097 32 E HN 0.254 nan 8.360 nan 0.000 0.356 33 P HA -0.228 nan 4.420 nan 0.000 0.213 33 P C 1.055 178.313 177.300 -0.070 0.000 1.170 33 P CA 1.537 64.615 63.100 -0.038 0.000 0.898 33 P CB 0.167 31.862 31.700 -0.008 0.000 0.787 34 E N 0.850 121.017 120.200 -0.054 0.000 2.068 34 E HA -0.243 4.108 4.350 0.002 0.000 0.207 34 E C 2.053 178.588 176.600 -0.107 0.000 1.032 34 E CA 1.736 58.099 56.400 -0.063 0.000 0.839 34 E CB -1.205 28.470 29.700 -0.043 0.000 0.758 34 E HN 0.298 nan 8.360 nan 0.000 0.457 35 K N 0.229 120.564 120.400 -0.107 0.000 2.173 35 K HA -0.177 4.144 4.320 0.002 0.000 0.207 35 K C 1.950 178.409 176.600 -0.234 0.000 1.046 35 K CA 1.243 57.449 56.287 -0.136 0.000 0.929 35 K CB -0.123 32.313 32.500 -0.108 0.000 0.720 35 K HN 0.134 nan 8.250 nan 0.000 0.453 36 L N 0.120 121.180 121.223 -0.273 0.000 2.084 36 L HA -0.085 4.256 4.340 0.002 0.000 0.202 36 L C 2.280 178.674 176.870 -0.794 0.000 1.074 36 L CA 0.545 55.078 54.840 -0.512 0.000 0.757 36 L CB -0.245 41.623 42.059 -0.317 0.000 0.918 36 L HN 0.191 nan 8.230 nan 0.000 0.444 37 L N -0.170 120.862 121.223 -0.319 0.000 2.013 37 L HA -0.254 4.087 4.340 0.002 0.000 0.212 37 L C 2.764 179.557 176.870 -0.128 0.000 1.073 37 L CA 1.503 56.296 54.840 -0.079 0.000 0.753 37 L CB -0.693 41.379 42.059 0.022 0.000 0.890 37 L HN 0.277 nan 8.230 nan 0.000 0.432 38 A N -0.410 122.314 122.820 -0.159 0.000 2.015 38 A HA -0.173 4.148 4.320 0.002 0.000 0.219 38 A C 2.175 179.657 177.584 -0.169 0.000 1.163 38 A CA 1.257 53.224 52.037 -0.116 0.000 0.646 38 A CB -0.537 18.410 19.000 -0.088 0.000 0.806 38 A HN 0.368 nan 8.150 nan 0.000 0.448 39 L N -1.435 119.592 121.223 -0.326 0.000 2.131 39 L HA -0.068 4.273 4.340 0.002 0.000 0.210 39 L C 1.942 178.607 176.870 -0.342 0.000 1.092 39 L CA 1.930 56.549 54.840 -0.368 0.000 0.759 39 L CB -0.579 41.164 42.059 -0.527 0.000 0.903 39 L HN 0.309 nan 8.230 nan 0.000 0.435 40 F N -0.500 119.354 119.950 -0.160 0.000 2.206 40 F HA -0.092 4.436 4.527 0.001 0.000 0.298 40 F C 2.523 178.251 175.800 -0.120 0.000 1.090 40 F CA 0.638 58.534 58.000 -0.174 0.000 1.323 40 F CB -1.284 37.633 39.000 -0.138 0.000 1.028 40 F HN 0.099 nan 8.300 nan 0.000 0.492 41 Q N 0.224 120.067 119.800 0.071 0.000 2.142 41 Q HA -0.250 4.091 4.340 0.002 0.000 0.213 41 Q C 2.348 178.358 176.000 0.016 0.000 1.004 41 Q CA 2.752 58.574 55.803 0.031 0.000 0.883 41 Q CB -1.651 27.089 28.738 0.003 0.000 0.939 41 Q HN 0.580 nan 8.270 nan 0.000 0.413 42 T N -2.330 112.222 114.554 -0.002 0.000 2.866 42 T HA -0.082 4.269 4.350 0.002 0.000 0.250 42 T C 2.061 176.772 174.700 0.017 0.000 1.033 42 T CA 1.871 63.977 62.100 0.010 0.000 1.145 42 T CB -0.758 68.119 68.868 0.015 0.000 0.866 42 T HN 0.427 nan 8.240 nan 0.000 0.434 43 T N -0.320 114.212 114.554 -0.037 0.000 2.680 43 T HA 0.010 4.361 4.350 0.002 0.000 0.268 43 T C 2.297 176.995 174.700 -0.004 0.000 1.033 43 T CA 2.299 64.346 62.100 -0.089 0.000 1.152 43 T CB -1.561 67.034 68.868 -0.455 0.000 0.859 43 T HN 1.379 nan 8.240 nan 0.000 0.452 44 G N 1.547 110.346 108.800 -0.002 0.000 2.396 44 G HA2 -0.260 3.701 3.960 0.002 0.000 0.242 44 G HA3 -0.260 3.701 3.960 0.002 0.000 0.242 44 G C 0.161 175.045 174.900 -0.027 0.000 1.069 44 G CA 0.239 45.340 45.100 0.002 0.000 0.633 44 G HN 0.738 nan 8.290 nan 0.000 0.517 45 L N 1.882 123.078 121.223 -0.045 0.000 2.456 45 L HA 0.396 4.737 4.340 0.002 0.000 0.277 45 L C 0.737 177.492 176.870 -0.193 0.000 1.124 45 L CA -0.417 54.371 54.840 -0.086 0.000 0.880 45 L CB 0.648 42.674 42.059 -0.056 0.000 1.192 45 L HN 0.149 nan 8.230 nan 0.000 0.463 46 I N 4.298 124.712 120.570 -0.261 0.000 2.428 46 I HA 0.321 4.492 4.170 0.002 0.000 0.296 46 I C -1.874 173.971 176.117 -0.454 0.000 0.985 46 I CA -2.112 58.890 61.300 -0.497 0.000 1.260 46 I CB 1.064 38.859 38.000 -0.342 0.000 1.389 46 I HN 0.490 nan 8.210 nan 0.000 0.484 47 P HA 0.252 nan 4.420 nan 0.000 0.276 47 P C 0.707 177.838 177.300 -0.283 0.000 1.243 47 P CA -0.123 62.738 63.100 -0.398 0.000 0.768 47 P CB 0.944 32.410 31.700 -0.390 0.000 0.856 48 L N 1.704 122.785 121.223 -0.237 0.000 2.376 48 L HA 0.128 4.470 4.340 0.002 0.000 0.219 48 L C 1.060 177.875 176.870 -0.093 0.000 1.133 48 L CA 0.853 55.617 54.840 -0.127 0.000 0.816 48 L CB -0.167 41.875 42.059 -0.029 0.000 0.933 48 L HN 0.498 nan 8.230 nan 0.000 0.449 49 A N -0.341 122.357 122.820 -0.202 0.000 2.583 49 A HA 0.503 4.824 4.320 0.002 0.000 0.298 49 A C -1.062 176.442 177.584 -0.133 0.000 1.055 49 A CA -0.574 51.412 52.037 -0.084 0.000 0.714 49 A CB 0.806 19.836 19.000 0.050 0.000 1.277 49 A HN -0.016 nan 8.150 nan 0.000 0.406 50 I N 2.321 122.882 120.570 -0.015 0.000 2.312 50 I HA 0.273 4.444 4.170 0.002 0.000 0.291 50 I C -0.944 175.187 176.117 0.024 0.000 1.031 50 I CA -0.496 60.794 61.300 -0.018 0.000 1.293 50 I CB 0.999 39.017 38.000 0.028 0.000 1.403 50 I HN 0.452 nan 8.210 nan 0.000 0.484 51 L N 7.957 129.116 121.223 -0.106 0.000 2.295 51 L HA 0.491 4.832 4.340 0.002 0.000 0.285 51 L C -0.297 176.588 176.870 0.025 0.000 1.035 51 L CA -0.162 54.606 54.840 -0.120 0.000 0.806 51 L CB 1.341 42.994 42.059 -0.676 0.000 1.214 51 L HN 0.380 nan 8.230 nan 0.000 0.426 52 L N 2.403 123.752 121.223 0.210 0.000 2.325 52 L HA 0.407 4.748 4.340 0.002 0.000 0.281 52 L C 1.188 178.199 176.870 0.235 0.000 1.004 52 L CA -0.434 54.525 54.840 0.197 0.000 0.823 52 L CB 1.732 43.884 42.059 0.155 0.000 1.236 52 L HN 0.790 nan 8.230 nan 0.000 0.415 53 T N -2.365 112.277 114.554 0.147 0.000 2.857 53 T HA -0.025 4.326 4.350 0.002 0.000 0.266 53 T C 0.595 175.145 174.700 -0.250 0.000 1.048 53 T CA 0.880 62.909 62.100 -0.118 0.000 1.139 53 T CB -0.190 68.606 68.868 -0.121 0.000 0.874 53 T HN 0.745 nan 8.240 nan 0.000 0.455 54 H N -1.497 117.401 119.070 -0.288 0.000 2.948 54 H HA 0.672 5.229 4.556 0.002 0.000 0.315 54 H C -0.550 174.790 175.328 0.020 0.000 1.360 54 H CA -0.632 55.312 56.048 -0.172 0.000 1.125 54 H CB 1.182 30.806 29.762 -0.229 0.000 1.844 54 H HN 0.086 nan 8.280 nan 0.000 0.529 55 A N 0.385 123.303 122.820 0.163 0.000 2.507 55 A HA 0.142 4.463 4.320 0.002 0.000 0.270 55 A C 0.010 177.761 177.584 0.280 0.000 1.318 55 A CA -0.418 51.772 52.037 0.254 0.000 0.924 55 A CB -1.098 18.139 19.000 0.396 0.000 1.061 55 A HN 0.619 nan 8.150 nan 0.000 0.516 56 H N -0.578 118.503 119.070 0.018 0.000 2.815 56 H HA 0.104 4.662 4.556 0.002 0.000 0.350 56 H C 1.291 176.614 175.328 -0.009 0.000 1.080 56 H CA 0.185 56.281 56.048 0.080 0.000 1.433 56 H CB 0.517 30.401 29.762 0.203 0.000 1.432 56 H HN 0.605 nan 8.280 nan 0.000 0.592 57 F N 2.084 122.100 119.950 0.110 0.000 2.154 57 F HA -0.253 4.275 4.527 0.002 0.000 0.301 57 F C 1.870 177.671 175.800 0.003 0.000 1.087 57 F CA 1.221 59.224 58.000 0.006 0.000 1.274 57 F CB -0.232 38.732 39.000 -0.059 0.000 1.009 57 F HN 0.518 nan 8.300 nan 0.000 0.485 58 D N -1.034 118.837 120.400 -0.882 0.000 2.378 58 D HA -0.186 4.455 4.640 0.002 0.000 0.227 58 D C 1.037 177.105 176.300 -0.387 0.000 1.012 58 D CA 0.948 54.589 54.000 -0.600 0.000 0.905 58 D CB -0.942 39.383 40.800 -0.792 0.000 0.895 58 D HN 0.610 nan 8.370 nan 0.000 0.532 59 H N -0.375 118.579 119.070 -0.193 0.000 3.170 59 H HA 0.142 4.699 4.556 0.002 0.000 0.264 59 H C 1.285 176.570 175.328 -0.073 0.000 1.113 59 H CA 0.453 56.410 56.048 -0.153 0.000 1.194 59 H CB 1.732 31.327 29.762 -0.279 0.000 1.553 59 H HN 0.160 nan 8.280 nan 0.000 0.538 60 V N -2.936 117.014 119.914 0.060 0.000 3.276 60 V HA 0.454 4.575 4.120 0.002 0.000 0.319 60 V C 1.688 177.797 176.094 0.024 0.000 1.476 60 V CA 0.480 62.816 62.300 0.060 0.000 1.097 60 V CB 0.367 32.226 31.823 0.059 0.000 0.988 60 V HN 0.182 nan 8.190 nan 0.000 0.473 61 G N 0.653 109.471 108.800 0.029 0.000 2.598 61 G HA2 0.198 4.159 3.960 0.002 0.000 0.215 61 G HA3 0.198 4.159 3.960 0.002 0.000 0.215 61 G C 1.189 176.097 174.900 0.014 0.000 1.131 61 G CA 1.089 46.208 45.100 0.032 0.000 0.785 61 G HN 0.922 nan 8.290 nan 0.000 0.539 62 A N -0.501 122.327 122.820 0.013 0.000 2.288 62 A HA 0.497 4.818 4.320 0.002 0.000 0.216 62 A C 2.222 179.825 177.584 0.031 0.000 1.199 62 A CA 0.478 52.523 52.037 0.014 0.000 0.891 62 A CB 0.173 19.174 19.000 0.002 0.000 0.923 62 A HN 0.094 nan 8.150 nan 0.000 0.500 63 V N 0.582 120.522 119.914 0.044 0.000 2.250 63 V HA -0.374 3.747 4.120 0.002 0.000 0.250 63 V C 3.072 179.200 176.094 0.058 0.000 1.060 63 V CA 2.362 64.703 62.300 0.068 0.000 1.030 63 V CB -1.250 30.642 31.823 0.116 0.000 0.643 63 V HN 0.616 nan 8.190 nan 0.000 0.445 64 A N 0.413 123.258 122.820 0.041 0.000 1.859 64 A HA -0.230 4.091 4.320 0.002 0.000 0.218 64 A C 0.594 178.195 177.584 0.030 0.000 1.209 64 A CA 2.697 54.753 52.037 0.033 0.000 0.639 64 A CB -2.239 16.769 19.000 0.014 0.000 0.835 64 A HN 0.545 nan 8.150 nan 0.000 0.450 65 P HA -0.189 nan 4.420 nan 0.000 0.213 65 P C 1.658 178.978 177.300 0.034 0.000 1.176 65 P CA 1.211 64.325 63.100 0.024 0.000 0.919 65 P CB -0.250 31.462 31.700 0.020 0.000 0.791 66 L N -1.180 120.071 121.223 0.048 0.000 2.043 66 L HA -0.204 4.137 4.340 0.002 0.000 0.212 66 L C 2.431 179.322 176.870 0.036 0.000 1.075 66 L CA 1.545 56.423 54.840 0.062 0.000 0.752 66 L CB -0.981 41.130 42.059 0.086 0.000 0.891 66 L HN -0.105 nan 8.230 nan 0.000 0.432 67 V N -0.492 119.441 119.914 0.033 0.000 2.358 67 V HA -0.274 3.847 4.120 0.002 0.000 0.246 67 V C 2.241 178.344 176.094 0.015 0.000 1.047 67 V CA 1.788 64.102 62.300 0.022 0.000 1.035 67 V CB -0.401 31.442 31.823 0.033 0.000 0.658 67 V HN 0.468 nan 8.190 nan 0.000 0.452 68 E N -0.604 119.607 120.200 0.018 0.000 2.526 68 E HA 0.000 4.352 4.350 0.002 0.000 0.198 68 E C 1.626 178.232 176.600 0.010 0.000 1.091 68 E CA 0.667 57.075 56.400 0.013 0.000 0.880 68 E CB 0.109 29.817 29.700 0.014 0.000 0.873 68 E HN 0.589 nan 8.360 nan 0.000 0.527 69 A N -0.403 122.424 122.820 0.012 0.000 2.141 69 A HA 0.180 4.501 4.320 0.002 0.000 0.201 69 A C 1.115 178.698 177.584 -0.001 0.000 1.344 69 A CA -0.083 51.961 52.037 0.011 0.000 0.971 69 A CB 0.611 19.626 19.000 0.026 0.000 1.035 69 A HN 0.205 nan 8.150 nan 0.000 0.480 70 L N -0.779 120.438 121.223 -0.010 0.000 3.386 70 L HA 0.329 4.670 4.340 0.002 0.000 0.307 70 L C -0.454 176.398 176.870 -0.031 0.000 1.235 70 L CA 0.157 54.977 54.840 -0.034 0.000 1.056 70 L CB 0.496 42.512 42.059 -0.071 0.000 1.453 70 L HN 0.077 nan 8.230 nan 0.000 0.615 71 D N 0.850 121.240 120.400 -0.016 0.000 2.792 71 D HA -0.203 4.438 4.640 0.002 0.000 0.231 71 D C 0.129 176.420 176.300 -0.016 0.000 1.160 71 D CA 0.912 54.904 54.000 -0.013 0.000 0.697 71 D CB -0.819 39.974 40.800 -0.013 0.000 1.070 71 D HN 0.226 nan 8.370 nan 0.000 0.426 72 L N 0.415 121.626 121.223 -0.020 0.000 2.456 72 L HA 0.225 4.566 4.340 0.002 0.000 0.272 72 L C -1.285 175.580 176.870 -0.009 0.000 1.189 72 L CA -1.244 53.586 54.840 -0.017 0.000 0.846 72 L CB -0.056 41.984 42.059 -0.033 0.000 1.111 72 L HN -0.093 nan 8.230 nan 0.000 0.475 73 P HA 0.139 nan 4.420 nan 0.000 0.274 73 P C -0.910 176.358 177.300 -0.052 0.000 1.231 73 P CA -0.294 62.771 63.100 -0.058 0.000 0.790 73 P CB 1.391 33.046 31.700 -0.076 0.000 0.951 74 V N 3.415 123.252 119.914 -0.129 0.000 2.350 74 V HA 0.219 4.340 4.120 0.002 0.000 0.285 74 V C -0.429 175.566 176.094 -0.165 0.000 1.014 74 V CA -0.543 61.717 62.300 -0.066 0.000 0.831 74 V CB 0.255 32.064 31.823 -0.023 0.000 1.000 74 V HN 0.389 nan 8.190 nan 0.000 0.433 75 Y N 5.605 125.903 120.300 -0.004 0.000 2.336 75 Y HA 0.660 5.212 4.550 0.003 0.000 0.335 75 Y C -0.048 175.864 175.900 0.020 0.000 1.046 75 Y CA -0.302 57.808 58.100 0.016 0.000 1.198 75 Y CB 1.458 39.961 38.460 0.072 0.000 1.182 75 Y HN 0.564 nan 8.280 nan 0.000 0.502 76 L N 3.300 124.577 121.223 0.090 0.000 2.472 76 L HA 0.369 4.710 4.340 0.002 0.000 0.260 76 L C -1.140 175.755 176.870 0.042 0.000 0.963 76 L CA -0.706 54.166 54.840 0.053 0.000 0.829 76 L CB 1.530 43.524 42.059 -0.108 0.000 1.348 76 L HN 0.596 nan 8.230 nan 0.000 0.408 77 H N 6.041 125.104 119.070 -0.011 0.000 2.975 77 H HA 0.203 4.760 4.556 0.002 0.000 0.303 77 H C -1.849 173.445 175.328 -0.058 0.000 1.023 77 H CA -1.035 54.976 56.048 -0.062 0.000 1.473 77 H CB 1.504 31.191 29.762 -0.125 0.000 1.498 77 H HN 0.489 nan 8.280 nan 0.000 0.549 78 P HA -0.201 nan 4.420 nan 0.000 0.217 78 P C 1.803 179.169 177.300 0.110 0.000 1.148 78 P CA 0.939 64.014 63.100 -0.040 0.000 0.834 78 P CB 0.290 31.908 31.700 -0.136 0.000 0.783 79 L N -0.850 120.555 121.223 0.304 0.000 2.450 79 L HA -0.121 4.220 4.340 0.002 0.000 0.224 79 L C 1.385 178.364 176.870 0.182 0.000 1.149 79 L CA 1.350 56.327 54.840 0.228 0.000 0.816 79 L CB -0.713 41.477 42.059 0.218 0.000 0.932 79 L HN -0.049 nan 8.230 nan 0.000 0.449 80 D N -1.314 119.200 120.400 0.191 0.000 2.369 80 D HA 0.006 4.647 4.640 0.002 0.000 0.211 80 D C 2.068 178.487 176.300 0.198 0.000 1.077 80 D CA -0.071 54.046 54.000 0.195 0.000 0.842 80 D CB 0.456 41.382 40.800 0.210 0.000 0.947 80 D HN -0.018 nan 8.370 nan 0.000 0.509 81 L N 1.374 122.680 121.223 0.137 0.000 1.978 81 L HA -0.167 4.174 4.340 0.002 0.000 0.218 81 L C -0.587 176.402 176.870 0.198 0.000 1.075 81 L CA 2.361 57.277 54.840 0.127 0.000 0.767 81 L CB -1.920 40.173 42.059 0.058 0.000 0.890 81 L HN 0.070 nan 8.230 nan 0.000 0.434 82 P HA -0.197 nan 4.420 nan 0.000 0.215 82 P C 2.200 179.597 177.300 0.161 0.000 1.163 82 P CA 1.453 64.636 63.100 0.139 0.000 0.894 82 P CB -0.004 31.765 31.700 0.115 0.000 0.791 83 L N -2.615 118.721 121.223 0.189 0.000 1.976 83 L HA -0.227 4.114 4.340 0.002 0.000 0.209 83 L C 2.633 179.635 176.870 0.220 0.000 1.071 83 L CA 1.763 56.726 54.840 0.204 0.000 0.746 83 L CB -1.282 40.934 42.059 0.263 0.000 0.890 83 L HN -0.048 nan 8.230 nan 0.000 0.432 84 Y N 1.289 121.668 120.300 0.131 0.000 2.102 84 Y HA -0.352 4.199 4.550 0.002 0.000 0.280 84 Y C 2.473 178.427 175.900 0.090 0.000 1.178 84 Y CA 2.155 60.322 58.100 0.111 0.000 1.146 84 Y CB -0.169 38.347 38.460 0.093 0.000 0.968 84 Y HN 0.243 nan 8.280 nan 0.000 0.504 85 E N -1.154 119.198 120.200 0.253 0.000 2.274 85 E HA -0.074 4.277 4.350 0.002 0.000 0.194 85 E C 1.940 178.566 176.600 0.044 0.000 0.996 85 E CA 0.742 57.227 56.400 0.141 0.000 0.840 85 E CB -0.241 29.564 29.700 0.173 0.000 0.772 85 E HN 0.595 nan 8.360 nan 0.000 0.491 86 G N 0.417 109.252 108.800 0.059 0.000 3.233 86 G HA2 0.227 4.188 3.960 0.002 0.000 0.234 86 G HA3 0.227 4.188 3.960 0.002 0.000 0.234 86 G C 1.386 176.304 174.900 0.030 0.000 1.137 86 G CA 0.332 45.457 45.100 0.041 0.000 0.763 86 G HN 0.233 nan 8.290 nan 0.000 0.549 87 A N 2.002 124.832 122.820 0.017 0.000 2.024 87 A HA -0.133 4.188 4.320 0.002 0.000 0.220 87 A C 2.128 179.727 177.584 0.024 0.000 1.164 87 A CA 2.074 54.147 52.037 0.060 0.000 0.643 87 A CB -0.243 18.775 19.000 0.030 0.000 0.806 87 A HN 0.464 nan 8.150 nan 0.000 0.451 88 D N -0.263 120.117 120.400 -0.033 0.000 2.149 88 D HA -0.121 4.520 4.640 0.002 0.000 0.201 88 D C 1.791 178.037 176.300 -0.089 0.000 0.972 88 D CA 1.150 55.111 54.000 -0.065 0.000 0.835 88 D CB -0.555 40.212 40.800 -0.055 0.000 0.966 88 D HN 0.361 nan 8.370 nan 0.000 0.476 89 L N 0.985 122.177 121.223 -0.052 0.000 2.072 89 L HA 0.086 4.427 4.340 0.002 0.000 0.205 89 L C 2.693 179.526 176.870 -0.061 0.000 1.079 89 L CA 1.580 56.392 54.840 -0.046 0.000 0.752 89 L CB -0.718 41.333 42.059 -0.013 0.000 0.906 89 L HN 0.098 nan 8.230 nan 0.000 0.436 90 A N -0.373 122.428 122.820 -0.032 0.000 1.927 90 A HA -0.305 4.016 4.320 0.002 0.000 0.220 90 A C 2.450 179.890 177.584 -0.239 0.000 1.185 90 A CA 2.171 54.208 52.037 0.001 0.000 0.639 90 A CB -1.223 17.858 19.000 0.134 0.000 0.820 90 A HN 0.534 nan 8.150 nan 0.000 0.451 91 A N -0.458 122.012 122.820 -0.583 0.000 1.908 91 A HA -0.193 4.128 4.320 0.002 0.000 0.218 91 A C 2.189 179.488 177.584 -0.475 0.000 1.181 91 A CA 1.524 52.866 52.037 -1.158 0.000 0.627 91 A CB -0.482 18.042 19.000 -0.793 0.000 0.818 91 A HN 0.560 nan 8.150 nan 0.000 0.445 92 R N -0.572 119.793 120.500 -0.225 0.000 2.280 92 R HA 0.043 4.384 4.340 0.002 0.000 0.207 92 R C 2.076 178.359 176.300 -0.029 0.000 1.043 92 R CA 0.776 56.817 56.100 -0.098 0.000 1.006 92 R CB -0.349 29.911 30.300 -0.068 0.000 0.885 92 R HN 0.520 nan 8.270 nan 0.000 0.467 93 A N -0.272 122.554 122.820 0.010 0.000 2.119 93 A HA -0.100 4.221 4.320 0.002 0.000 0.217 93 A C 0.811 178.430 177.584 0.058 0.000 1.153 93 A CA 0.503 52.571 52.037 0.053 0.000 0.692 93 A CB -0.305 18.756 19.000 0.103 0.000 0.799 93 A HN 0.363 nan 8.150 nan 0.000 0.458 94 W N -0.998 120.229 121.300 -0.123 0.000 3.239 94 W HA 0.414 5.076 4.660 0.002 0.000 0.348 94 W C 1.496 177.980 176.519 -0.059 0.000 1.183 94 W CA 0.140 57.453 57.345 -0.054 0.000 1.819 94 W CB -0.081 29.380 29.460 0.001 0.000 1.091 94 W HN 0.481 nan 8.180 nan 0.000 0.629 95 G N 0.604 109.458 108.800 0.090 0.000 2.155 95 G HA2 -0.313 3.648 3.960 0.002 0.000 0.257 95 G HA3 -0.313 3.648 3.960 0.002 0.000 0.257 95 G C 0.216 175.136 174.900 0.033 0.000 0.983 95 G CA 0.590 45.715 45.100 0.042 0.000 0.676 95 G HN 0.233 nan 8.290 nan 0.000 0.528 96 L N -0.883 120.346 121.223 0.010 0.000 2.687 96 L HA 0.934 5.275 4.340 0.002 0.000 0.252 96 L C 0.637 177.451 176.870 -0.094 0.000 1.115 96 L CA -0.708 54.112 54.840 -0.034 0.000 0.893 96 L CB 1.479 43.510 42.059 -0.047 0.000 1.670 96 L HN 0.607 nan 8.230 nan 0.000 0.531 97 A N 0.381 123.148 122.820 -0.088 0.000 2.532 97 A HA 0.666 4.987 4.320 0.002 0.000 0.296 97 A C -1.021 176.532 177.584 -0.052 0.000 1.058 97 A CA -0.422 51.565 52.037 -0.082 0.000 0.729 97 A CB 1.466 20.438 19.000 -0.047 0.000 1.285 97 A HN 0.579 nan 8.150 nan 0.000 0.396 98 I N -0.785 119.753 120.570 -0.054 0.000 2.828 98 I HA 0.943 5.114 4.170 0.002 0.000 0.302 98 I C -2.817 173.285 176.117 -0.026 0.000 1.101 98 I CA -2.444 58.845 61.300 -0.018 0.000 1.031 98 I CB 1.179 39.189 38.000 0.018 0.000 1.231 98 I HN 0.671 nan 8.210 nan 0.000 0.427 99 P HA 0.150 nan 4.420 nan 0.000 0.276 99 P C -0.285 176.994 177.300 -0.034 0.000 1.264 99 P CA -0.237 62.851 63.100 -0.020 0.000 0.769 99 P CB 0.477 32.171 31.700 -0.010 0.000 0.840 100 K N 5.692 126.067 120.400 -0.041 0.000 2.476 100 K HA -0.035 4.286 4.320 0.002 0.000 0.273 100 K C -1.974 174.577 176.600 -0.082 0.000 1.056 100 K CA -0.778 55.471 56.287 -0.065 0.000 1.150 100 K CB -0.422 32.055 32.500 -0.039 0.000 0.838 100 K HN 0.307 nan 8.250 nan 0.000 0.486 101 P HA 0.053 nan 4.420 nan 0.000 0.266 101 P C -2.481 174.817 177.300 -0.003 0.000 1.195 101 P CA -0.944 62.027 63.100 -0.216 0.000 0.768 101 P CB 0.341 31.517 31.700 -0.874 0.000 0.838 102 P HA 0.284 nan 4.420 nan 0.000 0.284 102 P C -0.912 176.522 177.300 0.224 0.000 1.258 102 P CA -0.100 63.089 63.100 0.147 0.000 0.824 102 P CB 1.140 32.899 31.700 0.098 0.000 1.038 103 L N 2.284 123.589 121.223 0.136 0.000 2.322 103 L HA 0.553 4.894 4.340 0.002 0.000 0.269 103 L C -1.304 175.583 176.870 0.028 0.000 1.012 103 L CA -1.733 53.156 54.840 0.082 0.000 0.815 103 L CB 1.460 43.564 42.059 0.075 0.000 1.295 103 L HN 0.412 nan 8.230 nan 0.000 0.438 104 P HA 0.538 nan 4.420 nan 0.000 0.310 104 P C -1.249 175.991 177.300 -0.099 0.000 1.309 104 P CA -0.361 62.712 63.100 -0.045 0.000 0.769 104 P CB 1.467 33.134 31.700 -0.055 0.000 1.327 105 V N -3.764 116.055 119.914 -0.159 0.000 3.049 105 V HA 0.649 4.770 4.120 0.002 0.000 0.309 105 V C -0.655 175.295 176.094 -0.241 0.000 1.148 105 V CA -1.194 60.968 62.300 -0.231 0.000 0.990 105 V CB 2.058 33.682 31.823 -0.333 0.000 1.039 105 V HN 0.420 nan 8.190 nan 0.000 0.430 106 R N 3.192 123.480 120.500 -0.352 0.000 2.312 106 R HA 0.525 4.866 4.340 0.002 0.000 0.311 106 R C -2.609 173.575 176.300 -0.193 0.000 1.004 106 R CA -1.782 54.098 56.100 -0.368 0.000 0.902 106 R CB 1.561 31.402 30.300 -0.765 0.000 1.073 106 R HN 0.635 nan 8.270 nan 0.000 0.457 107 P HA 0.038 nan 4.420 nan 0.000 0.271 107 P C -0.535 176.772 177.300 0.011 0.000 1.216 107 P CA 0.131 63.183 63.100 -0.081 0.000 0.771 107 P CB 0.845 32.479 31.700 -0.110 0.000 0.864 108 L N 2.272 123.479 121.223 -0.026 0.000 2.416 108 L HA 0.544 4.885 4.340 0.002 0.000 0.262 108 L C 0.824 177.600 176.870 -0.157 0.000 1.093 108 L CA -0.373 54.484 54.840 0.029 0.000 0.801 108 L CB 0.777 42.914 42.059 0.131 0.000 1.191 108 L HN 0.468 nan 8.230 nan 0.000 0.459 109 E N 0.772 120.955 120.200 -0.028 0.000 2.381 109 E HA 0.111 4.462 4.350 0.002 0.000 0.286 109 E C -1.388 175.248 176.600 0.059 0.000 0.960 109 E CA -0.749 55.626 56.400 -0.041 0.000 0.793 109 E CB 1.796 31.463 29.700 -0.054 0.000 1.225 109 E HN 0.532 nan 8.360 nan 0.000 0.420 110 E N 2.193 122.456 120.200 0.105 0.000 2.608 110 E HA 0.149 4.500 4.350 0.002 0.000 0.259 110 E C 0.930 177.571 176.600 0.068 0.000 0.951 110 E CA 2.240 58.708 56.400 0.114 0.000 0.945 110 E CB 0.245 30.033 29.700 0.146 0.000 0.916 110 E HN 0.810 nan 8.360 nan 0.000 0.477 111 G N 3.719 112.553 108.800 0.057 0.000 2.234 111 G HA2 -0.377 3.584 3.960 0.002 0.000 0.260 111 G HA3 -0.377 3.584 3.960 0.002 0.000 0.260 111 G C 0.465 175.392 174.900 0.044 0.000 0.987 111 G CA 0.292 45.416 45.100 0.039 0.000 0.625 111 G HN 0.688 nan 8.290 nan 0.000 0.532 112 M N 1.011 120.644 119.600 0.054 0.000 2.252 112 M HA 0.529 5.010 4.480 0.002 0.000 0.348 112 M C 0.258 176.601 176.300 0.071 0.000 1.334 112 M CA 0.103 55.434 55.300 0.053 0.000 1.071 112 M CB 0.337 32.972 32.600 0.058 0.000 1.763 112 M HN 0.155 nan 8.290 nan 0.000 0.452 113 R N 5.811 126.339 120.500 0.045 0.000 2.338 113 R HA 0.730 5.071 4.340 0.002 0.000 0.317 113 R C -1.173 175.129 176.300 0.003 0.000 0.968 113 R CA -0.416 55.714 56.100 0.051 0.000 0.849 113 R CB 1.166 31.480 30.300 0.024 0.000 1.128 113 R HN 0.776 nan 8.270 nan 0.000 0.448 114 L N -0.599 120.645 121.223 0.036 0.000 2.505 114 L HA 0.587 4.928 4.340 0.002 0.000 0.259 114 L C -0.985 175.914 176.870 0.049 0.000 0.952 114 L CA -0.998 53.782 54.840 -0.100 0.000 0.840 114 L CB 1.497 43.447 42.059 -0.181 0.000 1.358 114 L HN 0.624 nan 8.230 nan 0.000 0.409 115 F N 2.902 122.805 119.950 -0.077 0.000 3.048 115 F HA -0.110 4.418 4.527 0.001 0.000 0.269 115 F C 1.614 177.234 175.800 -0.300 0.000 0.960 115 F CA 1.791 59.708 58.000 -0.138 0.000 0.909 115 F CB -1.700 37.245 39.000 -0.093 0.000 0.837 115 F HN 1.174 nan 8.300 nan 0.000 0.768 116 G N -2.160 106.572 108.800 -0.113 0.000 2.304 116 G HA2 -0.375 3.586 3.960 0.002 0.000 0.252 116 G HA3 -0.375 3.586 3.960 0.002 0.000 0.252 116 G C 0.378 175.203 174.900 -0.125 0.000 1.014 116 G CA 0.092 45.086 45.100 -0.178 0.000 0.619 116 G HN 0.398 nan 8.290 nan 0.000 0.525 117 F N 1.183 121.198 119.950 0.108 0.000 2.444 117 F HA 0.551 5.080 4.527 0.002 0.000 0.331 117 F C 0.999 176.901 175.800 0.170 0.000 1.167 117 F CA 0.272 58.373 58.000 0.168 0.000 1.262 117 F CB 0.835 39.955 39.000 0.199 0.000 1.196 117 F HN 0.165 nan 8.300 nan 0.000 0.583 118 Q N 1.878 121.955 119.800 0.463 0.000 2.363 118 Q HA 0.418 4.759 4.340 0.002 0.000 0.265 118 Q C -1.746 174.404 176.000 0.249 0.000 1.032 118 Q CA -0.558 55.411 55.803 0.277 0.000 0.746 118 Q CB 1.437 30.294 28.738 0.199 0.000 1.237 118 Q HN 0.510 nan 8.270 nan 0.000 0.475 119 V N 5.423 125.453 119.914 0.193 0.000 2.446 119 V HA 0.076 4.197 4.120 0.002 0.000 0.276 119 V C -0.168 175.958 176.094 0.053 0.000 1.030 119 V CA 0.038 62.401 62.300 0.106 0.000 1.033 119 V CB 0.253 32.143 31.823 0.112 0.000 0.993 119 V HN 0.625 nan 8.190 nan 0.000 0.477 120 L N 5.153 126.379 121.223 0.005 0.000 2.296 120 L HA 0.416 4.757 4.340 0.002 0.000 0.286 120 L C 0.253 177.146 176.870 0.040 0.000 1.023 120 L CA -0.096 54.755 54.840 0.018 0.000 0.812 120 L CB 0.924 42.983 42.059 -0.000 0.000 1.223 120 L HN 0.609 nan 8.230 nan 0.000 0.421 121 H N 4.962 124.008 119.070 -0.040 0.000 2.800 121 H HA 0.427 4.984 4.556 0.002 0.000 0.291 121 H C -0.991 174.290 175.328 -0.079 0.000 1.076 121 H CA -0.425 55.580 56.048 -0.072 0.000 1.452 121 H CB 0.667 30.406 29.762 -0.038 0.000 1.461 121 H HN 0.521 nan 8.280 nan 0.000 0.488 122 L N 8.582 129.737 121.223 -0.114 0.000 2.488 122 L HA 0.289 4.630 4.340 0.002 0.000 0.250 122 L C -2.487 174.265 176.870 -0.198 0.000 1.280 122 L CA -1.856 52.875 54.840 -0.182 0.000 0.929 122 L CB 1.352 43.360 42.059 -0.086 0.000 1.200 122 L HN 0.558 nan 8.230 nan 0.000 0.495 123 P HA 0.416 nan 4.420 nan 0.000 0.275 123 P C 0.800 178.005 177.300 -0.158 0.000 1.266 123 P CA 0.232 63.210 63.100 -0.203 0.000 0.793 123 P CB 1.229 32.776 31.700 -0.256 0.000 1.074 124 G N -0.737 108.008 108.800 -0.092 0.000 3.435 124 G HA2 -0.227 3.734 3.960 0.002 0.000 0.197 124 G HA3 -0.227 3.734 3.960 0.002 0.000 0.197 124 G C 1.186 176.071 174.900 -0.026 0.000 1.497 124 G CA 0.467 45.531 45.100 -0.060 0.000 1.043 124 G HN 0.612 nan 8.290 nan 0.000 0.466 125 H N 1.843 120.777 119.070 -0.227 0.000 2.395 125 H HA 0.440 4.997 4.556 0.002 0.000 0.299 125 H C 1.389 176.661 175.328 -0.093 0.000 1.070 125 H CA 2.667 58.585 56.048 -0.216 0.000 1.356 125 H CB 0.145 29.589 29.762 -0.530 0.000 1.401 125 H HN 0.856 nan 8.280 nan 0.000 0.524 126 S N -2.482 113.196 115.700 -0.036 0.000 2.588 126 S HA 0.281 4.752 4.470 0.002 0.000 0.269 126 S C -2.442 172.214 174.600 0.092 0.000 1.157 126 S CA -1.058 57.181 58.200 0.065 0.000 0.824 126 S CB 1.831 65.109 63.200 0.131 0.000 1.126 126 S HN -0.101 nan 8.310 nan 0.000 0.464 127 P HA 0.152 nan 4.420 nan 0.000 0.218 127 P C 0.976 178.362 177.300 0.143 0.000 1.149 127 P CA 1.481 64.650 63.100 0.116 0.000 0.817 127 P CB -0.188 31.586 31.700 0.123 0.000 0.785 128 G N -1.705 107.164 108.800 0.116 0.000 4.044 128 G HA2 -0.001 3.960 3.960 0.002 0.000 0.297 128 G HA3 -0.001 3.960 3.960 0.002 0.000 0.297 128 G C -0.239 174.660 174.900 -0.000 0.000 1.101 128 G CA 0.027 45.101 45.100 -0.043 0.000 0.884 128 G HN 0.230 nan 8.290 nan 0.000 0.538 129 H N 1.236 120.304 119.070 -0.004 0.000 2.767 129 H HA 0.394 4.951 4.556 0.001 0.000 0.316 129 H C -0.087 175.218 175.328 -0.039 0.000 1.059 129 H CA 0.353 56.378 56.048 -0.037 0.000 1.461 129 H CB 1.641 31.323 29.762 -0.134 0.000 1.475 129 H HN 0.158 nan 8.280 nan 0.000 0.531 130 V N 2.126 121.899 119.914 -0.234 0.000 3.158 130 V HA 0.928 5.049 4.120 0.002 0.000 0.315 130 V C -0.643 175.232 176.094 -0.364 0.000 1.148 130 V CA -0.721 61.449 62.300 -0.218 0.000 1.042 130 V CB 1.505 33.133 31.823 -0.325 0.000 1.101 130 V HN 0.898 nan 8.190 nan 0.000 0.448 131 A N 0.844 123.452 122.820 -0.353 0.000 2.386 131 A HA 0.887 5.208 4.320 0.002 0.000 0.311 131 A C -1.338 175.996 177.584 -0.416 0.000 1.068 131 A CA -0.447 51.401 52.037 -0.316 0.000 0.743 131 A CB 1.303 20.266 19.000 -0.062 0.000 1.258 131 A HN 0.804 nan 8.150 nan 0.000 0.429 132 F N 1.560 121.505 119.950 -0.008 0.000 2.334 132 F HA 0.346 4.873 4.527 0.001 0.000 0.367 132 F C -0.256 175.640 175.800 0.161 0.000 1.115 132 F CA -0.300 57.638 58.000 -0.104 0.000 1.116 132 F CB 0.738 39.330 39.000 -0.680 0.000 1.230 132 F HN 0.583 nan 8.300 nan 0.000 0.484 133 Y N 2.790 123.285 120.300 0.324 0.000 2.327 133 Y HA 0.339 4.889 4.550 -0.000 0.000 0.336 133 Y C -0.418 175.762 175.900 0.467 0.000 1.035 133 Y CA -0.510 57.780 58.100 0.317 0.000 1.165 133 Y CB 0.771 39.333 38.460 0.170 0.000 1.181 133 Y HN 0.489 nan 8.280 nan 0.000 0.494 134 D N 8.919 129.400 120.400 0.136 0.000 2.458 134 D HA 0.275 4.916 4.640 0.002 0.000 0.258 134 D C -1.895 174.347 176.300 -0.096 0.000 1.134 134 D CA -2.419 51.665 54.000 0.140 0.000 0.915 134 D CB 1.324 42.257 40.800 0.222 0.000 1.028 134 D HN 0.321 nan 8.370 nan 0.000 0.508 135 P HA -0.145 nan 4.420 nan 0.000 0.218 135 P C 1.136 178.480 177.300 0.074 0.000 1.149 135 P CA 1.067 64.300 63.100 0.221 0.000 0.817 135 P CB 0.332 32.269 31.700 0.394 0.000 0.785 136 E N 0.440 120.663 120.200 0.039 0.000 2.268 136 E HA -0.037 4.315 4.350 0.002 0.000 0.195 136 E C 2.247 178.841 176.600 -0.011 0.000 0.995 136 E CA 1.387 57.789 56.400 0.005 0.000 0.836 136 E CB -1.752 27.935 29.700 -0.021 0.000 0.763 136 E HN 0.416 nan 8.360 nan 0.000 0.491 137 G N -1.851 106.935 108.800 -0.023 0.000 2.744 137 G HA2 0.357 4.318 3.960 0.002 0.000 0.211 137 G HA3 0.357 4.318 3.960 0.002 0.000 0.211 137 G C 1.260 176.136 174.900 -0.040 0.000 1.146 137 G CA 0.706 45.795 45.100 -0.017 0.000 0.787 137 G HN 1.506 nan 8.290 nan 0.000 0.534 138 A N -0.969 121.806 122.820 -0.076 0.000 2.905 138 A HA -0.117 4.204 4.320 0.002 0.000 0.260 138 A C 0.554 178.044 177.584 -0.156 0.000 1.398 138 A CA 1.747 53.730 52.037 -0.089 0.000 0.840 138 A CB -2.306 16.676 19.000 -0.030 0.000 1.059 138 A HN 0.991 nan 8.150 nan 0.000 0.647 139 Q N -2.350 117.292 119.800 -0.264 0.000 2.831 139 Q HA 0.903 5.244 4.340 0.002 0.000 0.322 139 Q C -0.570 175.214 176.000 -0.360 0.000 0.923 139 Q CA -0.519 55.141 55.803 -0.238 0.000 0.767 139 Q CB 2.088 30.754 28.738 -0.120 0.000 1.469 139 Q HN 1.427 nan 8.270 nan 0.000 0.496 140 V N 0.536 120.281 119.914 -0.282 0.000 2.852 140 V HA 0.499 4.620 4.120 0.002 0.000 0.300 140 V C -2.109 173.814 176.094 -0.285 0.000 1.205 140 V CA -0.574 61.625 62.300 -0.168 0.000 0.940 140 V CB 1.836 33.628 31.823 -0.051 0.000 1.047 140 V HN 0.740 nan 8.190 nan 0.000 0.429 141 F N 5.447 125.359 119.950 -0.063 0.000 2.351 141 F HA 0.403 4.931 4.527 0.002 0.000 0.362 141 F C 1.279 177.068 175.800 -0.017 0.000 1.131 141 F CA 0.011 57.950 58.000 -0.102 0.000 1.187 141 F CB 1.592 40.470 39.000 -0.204 0.000 1.434 141 F HN 0.624 nan 8.300 nan 0.000 0.553 142 S N 0.855 116.605 115.700 0.084 0.000 2.574 142 S HA 0.456 4.927 4.470 0.002 0.000 0.242 142 S C 1.270 175.934 174.600 0.106 0.000 0.982 142 S CA -0.178 58.054 58.200 0.054 0.000 0.977 142 S CB -0.299 62.892 63.200 -0.015 0.000 0.814 142 S HN 0.948 nan 8.310 nan 0.000 0.464 143 G N 2.981 111.881 108.800 0.167 0.000 2.652 143 G HA2 -0.365 3.596 3.960 0.002 0.000 0.318 143 G HA3 -0.365 3.596 3.960 0.002 0.000 0.318 143 G C 0.122 175.116 174.900 0.156 0.000 1.295 143 G CA 0.879 46.121 45.100 0.237 0.000 0.999 143 G HN 0.477 nan 8.290 nan 0.000 0.548 144 D N 0.578 121.006 120.400 0.046 0.000 2.328 144 D HA 0.233 4.874 4.640 0.002 0.000 0.226 144 D C 2.288 178.052 176.300 -0.893 0.000 1.066 144 D CA 0.147 53.922 54.000 -0.376 0.000 0.861 144 D CB 0.179 40.580 40.800 -0.665 0.000 0.912 144 D HN 0.330 nan 8.370 nan 0.000 0.521 145 L N -0.265 120.567 121.223 -0.651 0.000 1.948 145 L HA -0.077 4.264 4.340 0.002 0.000 0.212 145 L C 0.360 176.835 176.870 -0.658 0.000 1.074 145 L CA 1.035 55.492 54.840 -0.638 0.000 0.753 145 L CB 0.151 41.979 42.059 -0.387 0.000 0.888 145 L HN 0.052 nan 8.230 nan 0.000 0.432 146 L N -0.170 120.713 121.223 -0.566 0.000 2.333 146 L HA 0.455 4.796 4.340 0.002 0.000 0.280 146 L C -0.928 175.677 176.870 -0.442 0.000 1.004 146 L CA -0.217 54.348 54.840 -0.458 0.000 0.820 146 L CB 1.412 43.336 42.059 -0.225 0.000 1.247 146 L HN -0.157 nan 8.230 nan 0.000 0.416 147 F N 2.357 122.279 119.950 -0.046 0.000 2.572 147 F HA 0.595 5.123 4.527 0.002 0.000 0.342 147 F C 0.348 176.150 175.800 0.003 0.000 1.064 147 F CA -1.055 56.942 58.000 -0.004 0.000 1.008 147 F CB 0.572 39.574 39.000 0.003 0.000 1.303 147 F HN 0.324 nan 8.300 nan 0.000 0.492 148 R N 1.018 121.665 120.500 0.244 0.000 2.459 148 R HA 0.416 4.757 4.340 0.002 0.000 0.301 148 R C 0.543 176.925 176.300 0.136 0.000 1.286 148 R CA 0.292 56.472 56.100 0.133 0.000 1.046 148 R CB -0.910 29.445 30.300 0.091 0.000 1.071 148 R HN 0.844 nan 8.270 nan 0.000 0.512 149 G N 0.829 109.713 108.800 0.139 0.000 2.141 149 G HA2 -0.244 3.717 3.960 0.002 0.000 0.231 149 G HA3 -0.244 3.717 3.960 0.002 0.000 0.231 149 G C 0.004 175.041 174.900 0.228 0.000 0.984 149 G CA 0.185 45.379 45.100 0.156 0.000 0.660 149 G HN 0.846 nan 8.290 nan 0.000 0.525 150 S N -2.048 113.793 115.700 0.235 0.000 2.672 150 S HA 0.857 5.328 4.470 0.002 0.000 0.271 150 S C -0.638 173.960 174.600 -0.004 0.000 1.171 150 S CA 0.596 58.926 58.200 0.216 0.000 0.817 150 S CB 1.719 65.084 63.200 0.274 0.000 1.150 150 S HN 1.838 nan 8.310 nan 0.000 0.478 151 V N -0.411 119.284 119.914 -0.364 0.000 3.160 151 V HA 0.989 5.111 4.120 0.002 0.000 0.310 151 V C 0.469 176.419 176.094 -0.240 0.000 1.181 151 V CA -0.317 61.693 62.300 -0.485 0.000 1.047 151 V CB 0.883 32.282 31.823 -0.705 0.000 1.068 151 V HN 1.238 nan 8.190 nan 0.000 0.441 152 G N 0.995 109.603 108.800 -0.319 0.000 2.414 152 G HA2 0.300 4.261 3.960 0.002 0.000 0.236 152 G HA3 0.300 4.261 3.960 0.002 0.000 0.236 152 G C 0.179 175.243 174.900 0.273 0.000 1.293 152 G CA -0.389 44.701 45.100 -0.018 0.000 0.869 152 G HN 0.932 nan 8.290 nan 0.000 0.556 153 R N 0.079 120.808 120.500 0.383 0.000 2.758 153 R HA 0.010 4.351 4.340 0.002 0.000 0.263 153 R C -0.174 176.204 176.300 0.130 0.000 1.010 153 R CA 0.843 57.021 56.100 0.131 0.000 1.114 153 R CB 0.158 30.539 30.300 0.135 0.000 0.985 153 R HN 0.810 nan 8.270 nan 0.000 0.439 154 Y N -1.249 119.105 120.300 0.090 0.000 2.742 154 Y HA 0.284 4.835 4.550 0.002 0.000 0.248 154 Y C -0.298 175.630 175.900 0.047 0.000 1.132 154 Y CA -0.671 57.459 58.100 0.050 0.000 1.142 154 Y CB 0.111 38.610 38.460 0.065 0.000 1.222 154 Y HN 0.573 nan 8.280 nan 0.000 0.575 155 D N -0.725 119.651 120.400 -0.039 0.000 2.514 155 D HA 0.136 4.777 4.640 0.002 0.000 0.225 155 D C 0.201 176.510 176.300 0.015 0.000 1.159 155 D CA -0.073 53.926 54.000 -0.001 0.000 0.823 155 D CB -0.059 40.710 40.800 -0.050 0.000 1.097 155 D HN 0.312 nan 8.370 nan 0.000 0.519 156 L N 1.191 122.420 121.223 0.010 0.000 2.483 156 L HA 0.240 4.582 4.340 0.002 0.000 0.276 156 L C -1.911 174.979 176.870 0.032 0.000 1.213 156 L CA -1.518 53.336 54.840 0.023 0.000 0.843 156 L CB -0.088 41.971 42.059 -0.001 0.000 1.107 156 L HN -0.227 nan 8.230 nan 0.000 0.487 157 P HA 0.006 nan 4.420 nan 0.000 0.260 157 P C 0.681 178.024 177.300 0.072 0.000 1.185 157 P CA 0.931 64.062 63.100 0.053 0.000 0.763 157 P CB 0.539 32.271 31.700 0.053 0.000 0.776 158 G N 1.857 110.701 108.800 0.072 0.000 2.194 158 G HA2 -0.119 3.842 3.960 0.002 0.000 0.236 158 G HA3 -0.119 3.842 3.960 0.002 0.000 0.236 158 G C 0.418 175.361 174.900 0.073 0.000 0.987 158 G CA -0.037 45.114 45.100 0.085 0.000 0.635 158 G HN 0.842 nan 8.290 nan 0.000 0.520 159 A N -0.285 122.570 122.820 0.059 0.000 2.287 159 A HA 0.673 4.994 4.320 0.002 0.000 0.273 159 A C -0.028 177.600 177.584 0.074 0.000 1.091 159 A CA 0.727 52.794 52.037 0.049 0.000 0.817 159 A CB 0.906 19.927 19.000 0.034 0.000 1.069 159 A HN 0.865 nan 8.150 nan 0.000 0.492 160 D N -0.100 120.348 120.400 0.079 0.000 2.688 160 D HA 0.374 5.015 4.640 0.002 0.000 0.210 160 D C -2.471 173.861 176.300 0.054 0.000 1.333 160 D CA -1.074 52.967 54.000 0.069 0.000 0.920 160 D CB 1.679 42.500 40.800 0.036 0.000 1.554 160 D HN 0.030 nan 8.370 nan 0.000 0.579 161 P HA -0.169 nan 4.420 nan 0.000 0.213 161 P C 1.305 178.575 177.300 -0.049 0.000 1.170 161 P CA 1.210 64.244 63.100 -0.111 0.000 0.898 161 P CB 0.311 31.876 31.700 -0.225 0.000 0.787 162 K N -0.532 119.849 120.400 -0.032 0.000 2.074 162 K HA -0.134 4.187 4.320 0.002 0.000 0.209 162 K C 2.314 178.941 176.600 0.046 0.000 1.048 162 K CA 1.543 57.835 56.287 0.009 0.000 0.926 162 K CB -1.698 30.798 32.500 -0.006 0.000 0.713 162 K HN 0.223 nan 8.250 nan 0.000 0.444 163 A N 0.829 123.656 122.820 0.011 0.000 1.858 163 A HA -0.085 4.236 4.320 0.002 0.000 0.216 163 A C 2.243 179.808 177.584 -0.031 0.000 1.190 163 A CA 1.833 53.859 52.037 -0.018 0.000 0.617 163 A CB -0.679 18.303 19.000 -0.030 0.000 0.827 163 A HN 0.353 nan 8.150 nan 0.000 0.443 164 L N -1.681 119.531 121.223 -0.020 0.000 2.129 164 L HA -0.141 4.200 4.340 0.002 0.000 0.212 164 L C 2.156 179.015 176.870 -0.019 0.000 1.087 164 L CA 2.154 56.966 54.840 -0.046 0.000 0.757 164 L CB -0.549 41.501 42.059 -0.015 0.000 0.896 164 L HN 0.441 nan 8.230 nan 0.000 0.434 165 F N -0.429 119.454 119.950 -0.111 0.000 2.149 165 F HA -0.047 4.482 4.527 0.003 0.000 0.294 165 F C 2.363 178.116 175.800 -0.078 0.000 1.095 165 F CA 1.308 59.255 58.000 -0.089 0.000 1.276 165 F CB -0.317 38.635 39.000 -0.080 0.000 1.023 165 F HN 0.123 nan 8.300 nan 0.000 0.480 166 A N -1.045 121.781 122.820 0.009 0.000 1.933 166 A HA -0.210 4.111 4.320 0.002 0.000 0.218 166 A C 2.289 179.780 177.584 -0.155 0.000 1.175 166 A CA 1.953 53.941 52.037 -0.080 0.000 0.628 166 A CB -1.328 17.659 19.000 -0.022 0.000 0.814 166 A HN 0.423 nan 8.150 nan 0.000 0.444 167 S N -0.674 114.937 115.700 -0.148 0.000 2.368 167 S HA -0.093 4.378 4.470 0.002 0.000 0.225 167 S C 1.909 176.392 174.600 -0.195 0.000 1.030 167 S CA 1.416 59.514 58.200 -0.171 0.000 0.999 167 S CB -0.436 62.656 63.200 -0.182 0.000 0.844 167 S HN 0.507 nan 8.310 nan 0.000 0.459 168 L N 1.058 122.137 121.223 -0.240 0.000 2.017 168 L HA -0.103 4.238 4.340 0.002 0.000 0.208 168 L C 2.612 179.321 176.870 -0.269 0.000 1.073 168 L CA 1.637 56.321 54.840 -0.260 0.000 0.745 168 L CB -0.449 41.434 42.059 -0.293 0.000 0.894 168 L HN 0.307 nan 8.230 nan 0.000 0.432 169 K N -0.261 119.919 120.400 -0.365 0.000 2.113 169 K HA -0.216 4.105 4.320 0.002 0.000 0.208 169 K C 2.356 178.848 176.600 -0.179 0.000 1.047 169 K CA 1.178 57.284 56.287 -0.302 0.000 0.928 169 K CB 0.031 32.327 32.500 -0.340 0.000 0.716 169 K HN 0.122 nan 8.250 nan 0.000 0.446 170 R N 0.530 120.934 120.500 -0.158 0.000 2.103 170 R HA -0.192 4.149 4.340 0.002 0.000 0.234 170 R C 2.413 178.657 176.300 -0.094 0.000 1.132 170 R CA 1.728 57.761 56.100 -0.112 0.000 0.925 170 R CB -0.998 29.238 30.300 -0.106 0.000 0.842 170 R HN 0.251 nan 8.270 nan 0.000 0.430 171 L N 1.237 122.402 121.223 -0.097 0.000 2.021 171 L HA -0.189 4.152 4.340 0.002 0.000 0.215 171 L C 2.027 178.868 176.870 -0.050 0.000 1.074 171 L CA 1.643 56.447 54.840 -0.061 0.000 0.760 171 L CB -0.464 41.547 42.059 -0.080 0.000 0.889 171 L HN 0.188 nan 8.230 nan 0.000 0.433 172 L N -0.398 120.776 121.223 -0.082 0.000 2.675 172 L HA -0.006 4.335 4.340 0.002 0.000 0.238 172 L C 1.812 178.653 176.870 -0.048 0.000 1.155 172 L CA 1.393 56.194 54.840 -0.066 0.000 0.881 172 L CB -1.488 40.516 42.059 -0.091 0.000 1.008 172 L HN 0.577 nan 8.230 nan 0.000 0.443 173 S N -2.415 113.258 115.700 -0.046 0.000 2.554 173 S HA 0.256 4.727 4.470 0.002 0.000 0.226 173 S C 0.755 175.343 174.600 -0.020 0.000 0.980 173 S CA -0.464 57.714 58.200 -0.037 0.000 0.939 173 S CB 0.249 63.419 63.200 -0.049 0.000 0.832 173 S HN 0.170 nan 8.310 nan 0.000 0.486 174 L N 0.739 121.964 121.223 0.003 0.000 2.744 174 L HA 0.471 4.812 4.340 0.002 0.000 0.218 174 L C -2.377 174.529 176.870 0.061 0.000 1.190 174 L CA -2.895 51.971 54.840 0.044 0.000 0.869 174 L CB -0.443 41.696 42.059 0.133 0.000 1.652 174 L HN -0.103 nan 8.230 nan 0.000 0.519 175 P HA 0.046 nan 4.420 nan 0.000 0.261 175 P C -2.164 175.163 177.300 0.045 0.000 1.203 175 P CA -0.823 62.322 63.100 0.076 0.000 0.767 175 P CB 0.146 31.910 31.700 0.106 0.000 0.785 176 P HA -0.244 nan 4.420 nan 0.000 0.217 176 P C 1.384 178.686 177.300 0.004 0.000 1.151 176 P CA 2.049 65.155 63.100 0.010 0.000 0.849 176 P CB -0.342 31.362 31.700 0.006 0.000 0.787 177 E N -0.850 119.355 120.200 0.007 0.000 2.516 177 E HA -0.017 4.334 4.350 0.002 0.000 0.199 177 E C 0.701 177.293 176.600 -0.014 0.000 1.069 177 E CA 0.544 56.942 56.400 -0.003 0.000 0.876 177 E CB -1.587 28.114 29.700 0.002 0.000 0.843 177 E HN 0.273 nan 8.360 nan 0.000 0.530 178 T N 1.847 116.396 114.554 -0.007 0.000 2.867 178 T HA 0.267 4.618 4.350 0.002 0.000 0.297 178 T C 0.353 175.012 174.700 -0.068 0.000 0.989 178 T CA -0.402 61.677 62.100 -0.035 0.000 1.159 178 T CB 0.729 69.595 68.868 -0.003 0.000 0.928 178 T HN 0.222 nan 8.240 nan 0.000 0.538 179 R N 3.317 123.760 120.500 -0.096 0.000 2.316 179 R HA 0.247 4.588 4.340 0.002 0.000 0.314 179 R C -0.967 175.215 176.300 -0.197 0.000 1.069 179 R CA -0.596 55.416 56.100 -0.146 0.000 0.959 179 R CB -0.358 29.875 30.300 -0.112 0.000 0.987 179 R HN 0.459 nan 8.270 nan 0.000 0.446 180 V N 6.268 126.043 119.914 -0.232 0.000 2.465 180 V HA 0.228 4.349 4.120 0.002 0.000 0.279 180 V C 0.337 176.201 176.094 -0.382 0.000 1.045 180 V CA -0.393 61.779 62.300 -0.214 0.000 0.938 180 V CB 1.116 32.866 31.823 -0.121 0.000 0.986 180 V HN 0.678 nan 8.190 nan 0.000 0.467 181 H N 5.739 124.610 119.070 -0.332 0.000 2.725 181 H HA 0.338 4.895 4.556 0.001 0.000 0.283 181 H C -2.501 172.792 175.328 -0.060 0.000 1.110 181 H CA -1.567 54.291 56.048 -0.317 0.000 1.289 181 H CB 1.850 30.983 29.762 -1.048 0.000 1.400 181 H HN 0.493 nan 8.280 nan 0.000 0.493 182 P HA 0.106 nan 4.420 nan 0.000 0.281 182 P C 1.094 178.658 177.300 0.440 0.000 1.264 182 P CA -0.404 62.873 63.100 0.295 0.000 0.824 182 P CB 1.326 33.233 31.700 0.345 0.000 1.092 183 G N -0.635 108.441 108.800 0.460 0.000 2.920 183 G HA2 0.019 3.980 3.960 0.002 0.000 0.208 183 G HA3 0.019 3.980 3.960 0.002 0.000 0.208 183 G C 0.278 175.094 174.900 -0.140 0.000 1.159 183 G CA 0.354 45.645 45.100 0.318 0.000 0.784 183 G HN 0.582 nan 8.290 nan 0.000 0.535 184 H N -1.181 118.085 119.070 0.327 0.000 3.029 184 H HA 0.443 5.000 4.556 0.002 0.000 0.358 184 H C 0.600 175.950 175.328 0.036 0.000 1.129 184 H CA -0.264 55.827 56.048 0.073 0.000 1.230 184 H CB 1.507 31.184 29.762 -0.141 0.000 1.827 184 H HN 0.436 nan 8.280 nan 0.000 0.530 185 G N 2.732 111.593 108.800 0.101 0.000 2.796 185 G HA2 -0.208 3.753 3.960 0.002 0.000 0.226 185 G HA3 -0.208 3.753 3.960 0.002 0.000 0.226 185 G C -2.730 172.221 174.900 0.084 0.000 1.381 185 G CA -1.176 43.958 45.100 0.056 0.000 0.867 185 G HN 0.434 nan 8.290 nan 0.000 0.552 186 P HA 0.436 nan 4.420 nan 0.000 0.269 186 P C 0.960 178.292 177.300 0.054 0.000 1.209 186 P CA 0.738 63.866 63.100 0.047 0.000 0.776 186 P CB 0.403 32.121 31.700 0.031 0.000 0.876 187 G N 0.392 109.199 108.800 0.012 0.000 2.653 187 G HA2 0.483 4.444 3.960 0.002 0.000 0.265 187 G HA3 0.483 4.444 3.960 0.002 0.000 0.265 187 G C -0.238 174.630 174.900 -0.054 0.000 1.237 187 G CA 0.183 45.249 45.100 -0.057 0.000 0.946 187 G HN 0.627 nan 8.290 nan 0.000 0.522 188 T N -2.698 111.796 114.554 -0.099 0.000 2.663 188 T HA 0.605 4.956 4.350 0.002 0.000 0.297 188 T C -1.010 173.638 174.700 -0.087 0.000 1.505 188 T CA 0.387 62.450 62.100 -0.062 0.000 1.024 188 T CB 0.866 69.725 68.868 -0.015 0.000 1.865 188 T HN 1.375 nan 8.240 nan 0.000 0.453 189 T N 0.167 114.689 114.554 -0.053 0.000 2.900 189 T HA 0.575 4.926 4.350 0.002 0.000 0.303 189 T C 1.279 175.959 174.700 -0.032 0.000 1.142 189 T CA -0.776 61.294 62.100 -0.051 0.000 1.007 189 T CB 1.094 69.939 68.868 -0.039 0.000 1.156 189 T HN 0.480 nan 8.240 nan 0.000 0.490 190 L N 1.347 122.552 121.223 -0.029 0.000 2.079 190 L HA 0.089 4.430 4.340 0.002 0.000 0.210 190 L C 2.893 179.756 176.870 -0.012 0.000 1.081 190 L CA 1.855 56.683 54.840 -0.020 0.000 0.752 190 L CB -0.922 41.131 42.059 -0.010 0.000 0.896 190 L HN 0.982 nan 8.230 nan 0.000 0.433 191 G N 0.137 108.932 108.800 -0.009 0.000 2.404 191 G HA2 -0.253 3.708 3.960 0.002 0.000 0.215 191 G HA3 -0.253 3.708 3.960 0.002 0.000 0.215 191 G C 1.559 176.459 174.900 0.000 0.000 1.174 191 G CA 0.613 45.711 45.100 -0.003 0.000 0.780 191 G HN 0.183 nan 8.290 nan 0.000 0.537 192 L N 0.696 121.918 121.223 -0.002 0.000 2.017 192 L HA -0.015 4.326 4.340 0.002 0.000 0.208 192 L C 2.635 179.513 176.870 0.014 0.000 1.073 192 L CA 1.943 56.786 54.840 0.005 0.000 0.745 192 L CB -0.486 41.574 42.059 0.001 0.000 0.894 192 L HN 0.115 nan 8.230 nan 0.000 0.432 193 E N -0.030 120.177 120.200 0.012 0.000 2.110 193 E HA -0.163 4.188 4.350 0.002 0.000 0.193 193 E C 2.258 178.875 176.600 0.029 0.000 0.988 193 E CA 1.202 57.617 56.400 0.025 0.000 0.804 193 E CB -0.699 29.009 29.700 0.013 0.000 0.745 193 E HN 0.587 nan 8.360 nan 0.000 0.458 194 A N 2.159 124.987 122.820 0.013 0.000 1.915 194 A HA -0.281 4.040 4.320 0.002 0.000 0.220 194 A C 2.160 179.759 177.584 0.025 0.000 1.198 194 A CA 2.621 54.666 52.037 0.013 0.000 0.647 194 A CB -0.584 18.418 19.000 0.003 0.000 0.825 194 A HN 0.367 nan 8.150 nan 0.000 0.456 195 R N -1.471 119.043 120.500 0.023 0.000 2.290 195 R HA 0.065 4.406 4.340 0.002 0.000 0.197 195 R C 1.584 177.903 176.300 0.032 0.000 0.913 195 R CA 1.315 57.430 56.100 0.025 0.000 1.040 195 R CB -0.474 29.836 30.300 0.018 0.000 0.992 195 R HN 0.527 nan 8.270 nan 0.000 0.500 196 T N -2.352 112.226 114.554 0.039 0.000 3.038 196 T HA 0.048 4.399 4.350 0.002 0.000 0.244 196 T C 0.891 175.633 174.700 0.069 0.000 1.016 196 T CA -0.307 61.821 62.100 0.047 0.000 1.098 196 T CB -0.304 68.590 68.868 0.043 0.000 0.954 196 T HN 0.038 nan 8.240 nan 0.000 0.469 197 N N 3.682 122.435 118.700 0.088 0.000 2.468 197 N HA 0.109 4.850 4.740 0.002 0.000 0.265 197 N C -1.702 173.901 175.510 0.155 0.000 1.199 197 N CA -1.383 51.753 53.050 0.142 0.000 0.928 197 N CB 1.573 40.153 38.487 0.153 0.000 1.059 197 N HN 0.151 nan 8.380 nan 0.000 0.467 198 P HA -0.024 nan 4.420 nan 0.000 0.242 198 P C 0.581 177.884 177.300 0.005 0.000 1.197 198 P CA 0.769 63.907 63.100 0.063 0.000 0.765 198 P CB -0.042 31.667 31.700 0.015 0.000 0.936 199 F N -0.902 119.100 119.950 0.087 0.000 2.749 199 F HA 0.137 4.665 4.527 0.001 0.000 0.300 199 F C 0.962 176.849 175.800 0.144 0.000 1.103 199 F CA 0.167 58.236 58.000 0.114 0.000 1.342 199 F CB 0.242 39.317 39.000 0.125 0.000 1.098 199 F HN -0.249 nan 8.300 nan 0.000 0.586 200 L N 0.440 121.807 121.223 0.239 0.000 2.959 200 L HA 0.393 4.734 4.340 0.002 0.000 0.236 200 L C -0.236 176.706 176.870 0.120 0.000 1.296 200 L CA -0.135 54.809 54.840 0.173 0.000 1.047 200 L CB -0.729 41.392 42.059 0.103 0.000 1.395 200 L HN -0.093 nan 8.230 nan 0.000 0.492 201 T N 0.000 114.623 114.554 0.116 0.000 3.816 201 T HA 0.000 4.351 4.350 0.002 0.000 0.228 201 T CA 0.000 62.136 62.100 0.061 0.000 1.349 201 T CB 0.000 68.887 68.868 0.032 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658