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 1hnb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVFGNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.346 177.300 0.077 0.000 1.155 1 P CA 0.000 63.129 63.100 0.049 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 M N 0.702 120.365 119.600 0.105 0.000 2.167 2 M HA 0.378 4.861 4.480 0.004 0.000 0.300 2 M C -0.004 176.373 176.300 0.129 0.000 1.171 2 M CA 0.646 56.021 55.300 0.126 0.000 1.171 2 M CB 0.541 33.217 32.600 0.126 0.000 1.396 2 M HN 0.262 nan 8.290 nan 0.000 0.466 3 T N 1.655 116.284 114.554 0.126 0.000 2.890 3 T HA 0.515 4.867 4.350 0.004 0.000 0.295 3 T C -0.639 174.076 174.700 0.025 0.000 0.993 3 T CA -0.700 61.463 62.100 0.106 0.000 0.979 3 T CB 1.507 70.468 68.868 0.156 0.000 0.967 3 T HN 0.384 nan 8.240 nan 0.000 0.441 4 L N 2.232 123.439 121.223 -0.027 0.000 2.891 4 L HA 0.960 5.302 4.340 0.004 0.000 0.216 4 L C 0.395 177.017 176.870 -0.413 0.000 1.209 4 L CA 0.184 54.919 54.840 -0.175 0.000 0.957 4 L CB 0.708 42.735 42.059 -0.054 0.000 1.876 4 L HN 0.918 nan 8.230 nan 0.000 0.532 5 G N -0.244 108.299 108.800 -0.429 0.000 1.853 5 G HA2 0.358 4.321 3.960 0.004 0.000 0.225 5 G HA3 0.358 4.321 3.960 0.004 0.000 0.225 5 G C -2.098 172.659 174.900 -0.238 0.000 1.960 5 G CA -0.382 44.462 45.100 -0.427 0.000 0.909 5 G HN 0.534 nan 8.290 nan 0.000 0.599 6 Y N 0.579 120.772 120.300 -0.179 0.000 2.705 6 Y HA 0.693 5.245 4.550 0.003 0.000 0.332 6 Y C -0.474 175.374 175.900 -0.087 0.000 1.221 6 Y CA -2.528 55.415 58.100 -0.261 0.000 1.059 6 Y CB 1.015 39.386 38.460 -0.148 0.000 1.298 6 Y HN 0.593 nan 8.280 nan 0.000 0.459 7 W N 3.347 124.568 121.300 -0.132 0.000 2.123 7 W HA 0.080 4.742 4.660 0.003 0.000 0.351 7 W C 1.864 178.341 176.519 -0.071 0.000 1.292 7 W CA 0.235 57.502 57.345 -0.130 0.000 1.263 7 W CB 0.424 29.698 29.460 -0.310 0.000 1.165 7 W HN 0.582 nan 8.180 nan 0.000 0.590 8 N N 0.903 119.774 118.700 0.285 0.000 2.192 8 N HA -0.186 4.556 4.740 0.004 0.000 0.188 8 N C 0.201 175.775 175.510 0.106 0.000 1.013 8 N CA 0.929 54.078 53.050 0.165 0.000 0.863 8 N CB -0.010 38.566 38.487 0.149 0.000 0.990 8 N HN 0.190 nan 8.380 nan 0.000 0.430 9 I N 1.844 122.461 120.570 0.078 0.000 2.496 9 I HA 0.046 4.218 4.170 0.004 0.000 0.285 9 I C 1.799 177.902 176.117 -0.024 0.000 1.080 9 I CA -0.013 61.297 61.300 0.017 0.000 1.404 9 I CB 0.798 38.794 38.000 -0.006 0.000 1.403 9 I HN 0.072 nan 8.210 nan 0.000 0.539 10 R N 4.939 125.422 120.500 -0.027 0.000 2.293 10 R HA -0.310 4.033 4.340 0.004 0.000 0.245 10 R C 1.270 177.513 176.300 -0.093 0.000 1.105 10 R CA 2.150 58.224 56.100 -0.045 0.000 0.916 10 R CB -0.850 29.364 30.300 -0.144 0.000 0.963 10 R HN 1.036 nan 8.270 nan 0.000 0.429 11 G N -0.610 107.977 108.800 -0.355 0.000 2.582 11 G HA2 -0.352 3.610 3.960 0.004 0.000 0.288 11 G HA3 -0.352 3.610 3.960 0.004 0.000 0.288 11 G C 0.483 175.046 174.900 -0.561 0.000 1.247 11 G CA 0.777 45.515 45.100 -0.603 0.000 0.972 11 G HN 0.626 nan 8.290 nan 0.000 0.557 12 L N -2.270 119.054 121.223 0.168 0.000 2.585 12 L HA 0.785 5.127 4.340 0.004 0.000 0.226 12 L C 2.535 179.503 176.870 0.163 0.000 1.113 12 L CA 1.861 56.820 54.840 0.198 0.000 0.876 12 L CB -0.378 41.909 42.059 0.380 0.000 1.072 12 L HN 1.320 nan 8.230 nan 0.000 0.468 13 A N -0.878 122.073 122.820 0.218 0.000 2.261 13 A HA -0.023 4.299 4.320 0.004 0.000 0.208 13 A C 1.799 179.481 177.584 0.162 0.000 1.223 13 A CA 0.507 52.594 52.037 0.083 0.000 0.833 13 A CB -1.226 17.797 19.000 0.038 0.000 0.830 13 A HN 0.598 nan 8.150 nan 0.000 0.483 14 H N 0.273 119.402 119.070 0.098 0.000 2.389 14 H HA -0.043 4.515 4.556 0.003 0.000 0.299 14 H C 2.073 177.487 175.328 0.144 0.000 1.081 14 H CA 1.963 58.097 56.048 0.142 0.000 1.345 14 H CB 0.053 29.905 29.762 0.151 0.000 1.393 14 H HN 0.418 nan 8.280 nan 0.000 0.520 15 S N -0.158 115.584 115.700 0.069 0.000 2.368 15 S HA -0.086 4.386 4.470 0.004 0.000 0.224 15 S C 2.313 176.897 174.600 -0.027 0.000 1.029 15 S CA 1.296 59.518 58.200 0.037 0.000 0.988 15 S CB -0.134 63.103 63.200 0.061 0.000 0.838 15 S HN 0.407 nan 8.310 nan 0.000 0.462 16 I N 1.421 121.949 120.570 -0.071 0.000 2.252 16 I HA -0.179 3.993 4.170 0.004 0.000 0.245 16 I C 2.695 178.662 176.117 -0.250 0.000 1.102 16 I CA 1.100 62.304 61.300 -0.160 0.000 1.385 16 I CB -0.337 37.568 38.000 -0.159 0.000 1.064 16 I HN 0.162 nan 8.210 nan 0.000 0.414 17 R N 0.870 121.243 120.500 -0.211 0.000 2.082 17 R HA -0.160 4.183 4.340 0.004 0.000 0.234 17 R C 2.368 178.450 176.300 -0.364 0.000 1.136 17 R CA 1.496 57.405 56.100 -0.318 0.000 0.935 17 R CB -0.626 29.619 30.300 -0.091 0.000 0.842 17 R HN 0.283 nan 8.270 nan 0.000 0.430 18 L N 0.392 121.511 121.223 -0.173 0.000 2.012 18 L HA -0.236 4.106 4.340 0.004 0.000 0.210 18 L C 2.463 179.387 176.870 0.090 0.000 1.073 18 L CA 0.891 55.736 54.840 0.008 0.000 0.748 18 L CB -0.550 41.632 42.059 0.204 0.000 0.891 18 L HN 0.196 nan 8.230 nan 0.000 0.431 19 L N -0.240 120.970 121.223 -0.022 0.000 2.017 19 L HA -0.195 4.147 4.340 0.004 0.000 0.208 19 L C 2.338 179.065 176.870 -0.238 0.000 1.073 19 L CA 1.703 56.358 54.840 -0.308 0.000 0.745 19 L CB -0.531 41.157 42.059 -0.617 0.000 0.894 19 L HN 0.106 nan 8.230 nan 0.000 0.432 20 L N -0.705 120.318 121.223 -0.334 0.000 2.079 20 L HA -0.193 4.149 4.340 0.004 0.000 0.210 20 L C 2.559 179.245 176.870 -0.307 0.000 1.081 20 L CA 1.135 55.732 54.840 -0.405 0.000 0.752 20 L CB -0.553 41.052 42.059 -0.757 0.000 0.896 20 L HN 0.322 nan 8.230 nan 0.000 0.433 21 E N -1.039 118.981 120.200 -0.301 0.000 2.158 21 E HA -0.195 4.157 4.350 0.004 0.000 0.191 21 E C 1.892 178.426 176.600 -0.110 0.000 0.982 21 E CA 0.893 57.156 56.400 -0.229 0.000 0.823 21 E CB -0.119 29.302 29.700 -0.465 0.000 0.766 21 E HN 0.494 nan 8.360 nan 0.000 0.468 22 Y N 1.866 122.071 120.300 -0.157 0.000 2.373 22 Y HA -0.124 4.428 4.550 0.004 0.000 0.293 22 Y C 2.081 177.875 175.900 -0.178 0.000 1.129 22 Y CA 1.830 59.866 58.100 -0.106 0.000 1.226 22 Y CB 0.066 38.577 38.460 0.084 0.000 1.000 22 Y HN -0.006 nan 8.280 nan 0.000 0.549 23 T N -3.731 110.675 114.554 -0.247 0.000 3.122 23 T HA 0.120 4.472 4.350 0.004 0.000 0.250 23 T C 0.194 174.616 174.700 -0.464 0.000 1.067 23 T CA 0.414 62.215 62.100 -0.499 0.000 0.966 23 T CB -0.297 68.145 68.868 -0.709 0.000 1.002 23 T HN 0.284 nan 8.240 nan 0.000 0.542 24 D N 1.002 121.230 120.400 -0.286 0.000 2.837 24 D HA -0.131 4.511 4.640 0.004 0.000 0.230 24 D C -0.542 175.687 176.300 -0.117 0.000 1.152 24 D CA 0.723 54.615 54.000 -0.180 0.000 0.736 24 D CB -1.908 38.788 40.800 -0.174 0.000 1.084 24 D HN 0.510 nan 8.370 nan 0.000 0.429 25 S N -0.039 115.595 115.700 -0.111 0.000 2.528 25 S HA 0.263 4.736 4.470 0.004 0.000 0.277 25 S C 0.467 175.142 174.600 0.124 0.000 1.297 25 S CA -0.406 57.789 58.200 -0.009 0.000 1.052 25 S CB 1.813 64.990 63.200 -0.038 0.000 0.917 25 S HN 0.242 nan 8.310 nan 0.000 0.492 26 S N 3.115 118.871 115.700 0.093 0.000 2.481 26 S HA 0.476 4.949 4.470 0.004 0.000 0.276 26 S C -0.878 173.811 174.600 0.148 0.000 1.247 26 S CA -0.537 57.707 58.200 0.073 0.000 1.053 26 S CB -0.402 62.806 63.200 0.014 0.000 0.925 26 S HN 0.595 nan 8.310 nan 0.000 0.491 27 Y N 1.347 121.616 120.300 -0.052 0.000 2.544 27 Y HA 0.678 5.231 4.550 0.004 0.000 0.342 27 Y C -1.073 174.802 175.900 -0.041 0.000 1.062 27 Y CA -1.285 56.788 58.100 -0.044 0.000 1.023 27 Y CB 0.847 39.269 38.460 -0.064 0.000 1.308 27 Y HN 0.485 nan 8.280 nan 0.000 0.457 28 E N 2.304 122.480 120.200 -0.040 0.000 2.165 28 E HA 0.269 4.621 4.350 0.004 0.000 0.266 28 E C -1.440 175.161 176.600 0.002 0.000 0.889 28 E CA -0.890 55.452 56.400 -0.098 0.000 0.756 28 E CB 1.671 31.339 29.700 -0.053 0.000 1.131 28 E HN 0.661 nan 8.360 nan 0.000 0.411 29 E N 2.689 122.879 120.200 -0.016 0.000 2.070 29 E HA 0.034 4.386 4.350 0.004 0.000 0.282 29 E C -0.256 176.316 176.600 -0.046 0.000 1.104 29 E CA -0.119 56.299 56.400 0.029 0.000 0.876 29 E CB 0.601 30.350 29.700 0.082 0.000 1.055 29 E HN 0.168 nan 8.360 nan 0.000 0.401 30 K N 4.635 124.979 120.400 -0.095 0.000 2.480 30 K HA 0.035 4.357 4.320 0.004 0.000 0.241 30 K C -0.521 175.838 176.600 -0.402 0.000 1.261 30 K CA -0.214 55.951 56.287 -0.203 0.000 1.193 30 K CB -0.070 32.343 32.500 -0.144 0.000 1.598 30 K HN 0.278 nan 8.250 nan 0.000 0.278 31 K N 2.197 122.462 120.400 -0.226 0.000 2.484 31 K HA -0.043 4.279 4.320 0.004 0.000 0.280 31 K C -0.556 175.910 176.600 -0.223 0.000 1.013 31 K CA 0.534 56.736 56.287 -0.143 0.000 1.029 31 K CB 0.294 32.794 32.500 -0.001 0.000 0.902 31 K HN 0.248 nan 8.250 nan 0.000 0.481 32 Y N 0.128 120.485 120.300 0.095 0.000 2.654 32 Y HA 0.424 4.975 4.550 0.003 0.000 0.327 32 Y C 0.576 176.675 175.900 0.332 0.000 1.122 32 Y CA -0.616 57.599 58.100 0.191 0.000 1.227 32 Y CB 2.127 40.623 38.460 0.059 0.000 1.370 32 Y HN 0.480 nan 8.280 nan 0.000 0.528 33 T N 0.812 115.742 114.554 0.628 0.000 2.840 33 T HA 0.519 4.871 4.350 0.004 0.000 0.317 33 T C -0.796 174.108 174.700 0.340 0.000 1.401 33 T CA -0.956 61.399 62.100 0.425 0.000 1.028 33 T CB 1.536 70.549 68.868 0.241 0.000 1.317 33 T HN 0.427 nan 8.240 nan 0.000 0.495 34 M N 0.384 120.043 119.600 0.097 0.000 2.861 34 M HA 0.683 5.165 4.480 0.004 0.000 0.294 34 M C 0.926 177.250 176.300 0.039 0.000 1.185 34 M CA -0.898 54.400 55.300 -0.003 0.000 0.809 34 M CB 1.319 33.788 32.600 -0.218 0.000 1.722 34 M HN 0.789 nan 8.290 nan 0.000 0.496 35 G N -0.279 108.535 108.800 0.023 0.000 2.525 35 G HA2 0.434 4.396 3.960 0.004 0.000 0.287 35 G HA3 0.434 4.396 3.960 0.004 0.000 0.287 35 G C -1.421 173.399 174.900 -0.133 0.000 1.350 35 G CA -0.398 44.684 45.100 -0.031 0.000 1.039 35 G HN 0.626 nan 8.290 nan 0.000 0.513 36 D N -0.798 119.466 120.400 -0.227 0.000 2.332 36 D HA 0.532 5.174 4.640 0.004 0.000 0.252 36 D C 0.565 176.423 176.300 -0.737 0.000 1.050 36 D CA 0.114 53.886 54.000 -0.379 0.000 0.970 36 D CB 1.416 42.096 40.800 -0.200 0.000 1.141 36 D HN 0.522 nan 8.370 nan 0.000 0.485 37 A N 1.464 123.748 122.820 -0.893 0.000 2.498 37 A HA 0.255 4.577 4.320 0.004 0.000 0.239 37 A C -1.164 176.214 177.584 -0.344 0.000 1.068 37 A CA -0.637 50.915 52.037 -0.808 0.000 0.766 37 A CB 0.001 18.818 19.000 -0.306 0.000 1.003 37 A HN 0.576 nan 8.150 nan 0.000 0.497 38 P HA 0.002 nan 4.420 nan 0.000 0.226 38 P C -0.241 176.929 177.300 -0.217 0.000 1.161 38 P CA 0.497 63.493 63.100 -0.172 0.000 0.804 38 P CB -0.014 31.660 31.700 -0.043 0.000 0.829 39 D N 0.770 121.042 120.400 -0.215 0.000 2.482 39 D HA 0.009 4.651 4.640 0.004 0.000 0.244 39 D C -0.451 175.736 176.300 -0.189 0.000 1.242 39 D CA 0.064 53.983 54.000 -0.134 0.000 1.097 39 D CB -1.082 39.668 40.800 -0.083 0.000 1.109 39 D HN 0.138 nan 8.370 nan 0.000 0.510 40 Y N 1.856 122.135 120.300 -0.036 0.000 2.851 40 Y HA 0.066 4.618 4.550 0.003 0.000 0.369 40 Y C 0.451 176.318 175.900 -0.056 0.000 1.226 40 Y CA -0.549 57.510 58.100 -0.070 0.000 1.949 40 Y CB -0.368 38.031 38.460 -0.101 0.000 2.059 40 Y HN 0.157 nan 8.280 nan 0.000 0.420 41 D N 2.510 122.949 120.400 0.064 0.000 2.383 41 D HA 0.068 4.710 4.640 0.004 0.000 0.252 41 D C 0.659 177.019 176.300 0.101 0.000 1.166 41 D CA -0.110 53.938 54.000 0.080 0.000 0.879 41 D CB 0.912 41.749 40.800 0.062 0.000 1.164 41 D HN 0.557 nan 8.370 nan 0.000 0.462 42 R N 0.812 121.406 120.500 0.155 0.000 2.834 42 R HA 0.261 4.604 4.340 0.004 0.000 0.362 42 R C 0.174 176.691 176.300 0.361 0.000 1.147 42 R CA -0.509 55.758 56.100 0.279 0.000 1.125 42 R CB -0.072 30.392 30.300 0.274 0.000 1.361 42 R HN 0.066 nan 8.270 nan 0.000 0.598 43 S N 2.046 117.895 115.700 0.247 0.000 2.359 43 S HA -0.297 4.175 4.470 0.004 0.000 0.222 43 S C 1.754 176.491 174.600 0.229 0.000 1.038 43 S CA 2.143 60.464 58.200 0.201 0.000 1.051 43 S CB -0.211 63.075 63.200 0.145 0.000 0.944 43 S HN 0.699 nan 8.310 nan 0.000 0.433 44 Q N 0.425 120.394 119.800 0.283 0.000 2.103 44 Q HA -0.274 4.069 4.340 0.004 0.000 0.213 44 Q C 2.100 178.312 176.000 0.354 0.000 1.008 44 Q CA 1.957 57.954 55.803 0.323 0.000 0.879 44 Q CB -0.861 28.115 28.738 0.397 0.000 0.946 44 Q HN 0.819 nan 8.270 nan 0.000 0.413 45 W N 1.532 122.922 121.300 0.149 0.000 2.413 45 W HA -0.175 4.488 4.660 0.005 0.000 0.315 45 W C 1.925 178.428 176.519 -0.027 0.000 1.186 45 W CA 0.707 57.963 57.345 -0.149 0.000 1.326 45 W CB -0.329 28.838 29.460 -0.488 0.000 1.153 45 W HN 0.265 nan 8.180 nan 0.000 0.489 46 L N 2.279 123.474 121.223 -0.047 0.000 2.054 46 L HA -0.375 3.967 4.340 0.004 0.000 0.220 46 L C 1.987 178.753 176.870 -0.175 0.000 1.081 46 L CA 3.082 57.837 54.840 -0.142 0.000 0.780 46 L CB -1.281 40.828 42.059 0.084 0.000 0.893 46 L HN 0.088 nan 8.230 nan 0.000 0.438 47 N N -1.185 117.476 118.700 -0.065 0.000 2.062 47 N HA -0.208 4.535 4.740 0.004 0.000 0.191 47 N C 1.752 177.203 175.510 -0.099 0.000 1.042 47 N CA 1.290 54.320 53.050 -0.033 0.000 0.845 47 N CB -0.313 38.190 38.487 0.026 0.000 1.024 47 N HN 0.429 nan 8.380 nan 0.000 0.424 48 E N 1.595 121.726 120.200 -0.115 0.000 2.273 48 E HA -0.291 4.061 4.350 0.004 0.000 0.198 48 E C 1.675 178.036 176.600 -0.399 0.000 1.002 48 E CA 0.851 57.167 56.400 -0.139 0.000 0.828 48 E CB 0.064 29.790 29.700 0.043 0.000 0.747 48 E HN 0.232 nan 8.360 nan 0.000 0.491 49 K N -0.363 119.563 120.400 -0.791 0.000 2.066 49 K HA -0.245 4.077 4.320 0.004 0.000 0.221 49 K C 1.586 177.689 176.600 -0.829 0.000 1.056 49 K CA 2.494 58.048 56.287 -1.222 0.000 0.950 49 K CB -0.289 31.505 32.500 -1.177 0.000 0.726 49 K HN 0.181 nan 8.250 nan 0.000 0.456 50 F N -0.033 119.718 119.950 -0.332 0.000 2.530 50 F HA 0.118 4.646 4.527 0.002 0.000 0.292 50 F C 2.020 177.723 175.800 -0.161 0.000 1.109 50 F CA 0.405 58.279 58.000 -0.211 0.000 1.450 50 F CB 0.115 39.020 39.000 -0.157 0.000 1.114 50 F HN -0.076 nan 8.300 nan 0.000 0.560 51 K N 0.555 120.961 120.400 0.009 0.000 2.280 51 K HA -0.090 4.233 4.320 0.004 0.000 0.202 51 K C 1.695 178.273 176.600 -0.036 0.000 1.047 51 K CA 0.809 57.092 56.287 -0.007 0.000 0.942 51 K CB -0.298 32.199 32.500 -0.006 0.000 0.739 51 K HN 0.313 nan 8.250 nan 0.000 0.457 52 L N -0.111 121.057 121.223 -0.092 0.000 2.456 52 L HA -0.051 4.291 4.340 0.004 0.000 0.224 52 L C 1.172 177.989 176.870 -0.088 0.000 1.148 52 L CA 0.697 55.474 54.840 -0.105 0.000 0.825 52 L CB -0.376 41.556 42.059 -0.213 0.000 0.937 52 L HN 0.431 nan 8.230 nan 0.000 0.450 53 G N 0.401 109.160 108.800 -0.068 0.000 2.160 53 G HA2 -0.294 3.668 3.960 0.004 0.000 0.251 53 G HA3 -0.294 3.668 3.960 0.004 0.000 0.251 53 G C 0.150 175.011 174.900 -0.066 0.000 1.008 53 G CA -0.195 44.875 45.100 -0.050 0.000 0.724 53 G HN 0.243 nan 8.290 nan 0.000 0.514 54 L N 0.920 122.082 121.223 -0.101 0.000 2.313 54 L HA 0.295 4.637 4.340 0.004 0.000 0.282 54 L C 1.483 178.308 176.870 -0.075 0.000 1.092 54 L CA -0.162 54.626 54.840 -0.086 0.000 0.831 54 L CB 0.849 42.830 42.059 -0.131 0.000 1.159 54 L HN 0.347 nan 8.230 nan 0.000 0.442 55 D N 1.528 121.883 120.400 -0.076 0.000 2.309 55 D HA -0.186 4.457 4.640 0.004 0.000 0.212 55 D C -0.004 176.044 176.300 -0.420 0.000 0.968 55 D CA 1.234 55.101 54.000 -0.222 0.000 0.882 55 D CB -0.062 40.597 40.800 -0.235 0.000 0.918 55 D HN 0.238 nan 8.370 nan 0.000 0.503 56 F N 0.536 120.480 119.950 -0.011 0.000 2.872 56 F HA 0.280 4.810 4.527 0.004 0.000 0.363 56 F C -2.392 173.384 175.800 -0.039 0.000 1.357 56 F CA -2.758 55.238 58.000 -0.006 0.000 1.174 56 F CB 1.006 40.010 39.000 0.006 0.000 1.860 56 F HN -0.232 nan 8.300 nan 0.000 0.615 57 P HA -0.017 nan 4.420 nan 0.000 0.260 57 P C -0.388 176.961 177.300 0.082 0.000 1.172 57 P CA 0.747 63.772 63.100 -0.125 0.000 0.760 57 P CB 1.060 32.366 31.700 -0.655 0.000 0.773 58 N N 2.792 121.640 118.700 0.248 0.000 3.348 58 N HA 0.292 5.034 4.740 0.004 0.000 0.233 58 N C -2.020 173.575 175.510 0.140 0.000 1.440 58 N CA -0.540 52.648 53.050 0.230 0.000 0.887 58 N CB 1.103 39.664 38.487 0.124 0.000 1.410 58 N HN 0.204 nan 8.380 nan 0.000 0.502 59 L N 1.912 123.097 121.223 -0.063 0.000 2.385 59 L HA 0.595 4.937 4.340 0.004 0.000 0.273 59 L C -2.113 174.546 176.870 -0.353 0.000 0.990 59 L CA -1.498 53.146 54.840 -0.327 0.000 0.821 59 L CB 2.518 44.184 42.059 -0.655 0.000 1.279 59 L HN 0.496 nan 8.230 nan 0.000 0.412 60 P HA 0.342 nan 4.420 nan 0.000 0.282 60 P C -1.840 175.361 177.300 -0.165 0.000 1.287 60 P CA -0.280 62.494 63.100 -0.544 0.000 0.792 60 P CB 1.172 32.422 31.700 -0.751 0.000 1.163 61 Y N -2.128 118.067 120.300 -0.176 0.000 2.597 61 Y HA 0.745 5.297 4.550 0.004 0.000 0.340 61 Y C -2.021 173.869 175.900 -0.016 0.000 1.097 61 Y CA -1.563 56.501 58.100 -0.059 0.000 1.037 61 Y CB 1.005 39.472 38.460 0.011 0.000 1.305 61 Y HN 0.239 nan 8.280 nan 0.000 0.463 62 L N 3.459 124.799 121.223 0.195 0.000 2.439 62 L HA 0.603 4.946 4.340 0.004 0.000 0.270 62 L C -1.728 175.281 176.870 0.231 0.000 0.972 62 L CA -0.754 54.169 54.840 0.138 0.000 0.836 62 L CB 1.677 43.791 42.059 0.092 0.000 1.255 62 L HN 0.675 nan 8.230 nan 0.000 0.404 63 I N 4.209 124.926 120.570 0.245 0.000 2.276 63 I HA 0.242 4.414 4.170 0.004 0.000 0.290 63 I C -0.034 176.185 176.117 0.171 0.000 1.109 63 I CA -0.049 61.373 61.300 0.204 0.000 1.229 63 I CB 0.484 38.611 38.000 0.212 0.000 1.452 63 I HN 0.590 nan 8.210 nan 0.000 0.497 64 D N 5.635 126.150 120.400 0.192 0.000 2.500 64 D HA 0.311 4.954 4.640 0.004 0.000 0.219 64 D C 1.226 177.627 176.300 0.167 0.000 1.137 64 D CA 0.431 54.573 54.000 0.237 0.000 0.946 64 D CB 1.068 42.141 40.800 0.455 0.000 1.022 64 D HN 0.805 nan 8.370 nan 0.000 0.518 65 G N 3.992 112.852 108.800 0.100 0.000 3.434 65 G HA2 -0.463 3.499 3.960 0.004 0.000 0.343 65 G HA3 -0.463 3.499 3.960 0.004 0.000 0.343 65 G C 1.149 176.034 174.900 -0.024 0.000 1.240 65 G CA 1.318 46.438 45.100 0.034 0.000 0.996 65 G HN 0.506 nan 8.290 nan 0.000 0.650 66 T N -0.292 114.182 114.554 -0.132 0.000 3.004 66 T HA 0.197 4.549 4.350 0.004 0.000 0.243 66 T C 0.996 175.587 174.700 -0.180 0.000 1.020 66 T CA 1.071 63.051 62.100 -0.201 0.000 1.145 66 T CB -0.135 68.535 68.868 -0.331 0.000 0.876 66 T HN 0.711 nan 8.240 nan 0.000 0.449 67 H N 2.806 121.847 119.070 -0.049 0.000 3.325 67 H HA 0.220 4.779 4.556 0.004 0.000 0.242 67 H C -0.132 175.144 175.328 -0.087 0.000 1.117 67 H CA 0.097 56.067 56.048 -0.131 0.000 1.470 67 H CB -0.303 29.272 29.762 -0.311 0.000 1.573 67 H HN 0.247 nan 8.280 nan 0.000 0.501 68 K N 4.719 125.145 120.400 0.043 0.000 2.234 68 K HA 0.401 4.724 4.320 0.004 0.000 0.277 68 K C -0.371 176.257 176.600 0.047 0.000 1.038 68 K CA -0.257 56.066 56.287 0.059 0.000 0.888 68 K CB 1.492 34.012 32.500 0.033 0.000 1.091 68 K HN 0.446 nan 8.250 nan 0.000 0.467 69 I N 1.759 122.373 120.570 0.072 0.000 2.646 69 I HA 0.321 4.493 4.170 0.004 0.000 0.299 69 I C 0.310 176.489 176.117 0.104 0.000 1.036 69 I CA -0.845 60.484 61.300 0.050 0.000 1.074 69 I CB 2.266 40.254 38.000 -0.020 0.000 1.258 69 I HN 0.654 nan 8.210 nan 0.000 0.430 70 T N 0.829 115.430 114.554 0.078 0.000 2.888 70 T HA 0.598 4.951 4.350 0.004 0.000 0.288 70 T C -1.010 173.698 174.700 0.013 0.000 1.063 70 T CA -0.700 61.446 62.100 0.076 0.000 1.010 70 T CB 1.951 70.883 68.868 0.106 0.000 1.214 70 T HN 0.532 nan 8.240 nan 0.000 0.533 71 Q N 0.052 119.844 119.800 -0.015 0.000 3.001 71 Q HA -0.108 4.235 4.340 0.004 0.000 0.109 71 Q C 0.994 176.971 176.000 -0.039 0.000 1.575 71 Q CA 0.499 56.280 55.803 -0.038 0.000 0.345 71 Q CB -1.523 27.186 28.738 -0.048 0.000 0.591 71 Q HN 0.967 nan 8.270 nan 0.000 0.321 72 S N 2.252 117.924 115.700 -0.047 0.000 2.377 72 S HA -0.237 4.235 4.470 0.004 0.000 0.224 72 S C 1.396 175.994 174.600 -0.004 0.000 1.042 72 S CA 1.979 60.155 58.200 -0.041 0.000 1.086 72 S CB -0.125 63.063 63.200 -0.020 0.000 0.995 72 S HN 0.669 nan 8.310 nan 0.000 0.428 73 N N 2.003 120.719 118.700 0.026 0.000 2.094 73 N HA -0.082 4.661 4.740 0.004 0.000 0.191 73 N C 1.780 177.300 175.510 0.017 0.000 1.023 73 N CA 1.403 54.492 53.050 0.065 0.000 0.857 73 N CB -0.755 37.785 38.487 0.087 0.000 1.013 73 N HN 0.470 nan 8.380 nan 0.000 0.426 74 A N 0.886 123.702 122.820 -0.008 0.000 1.883 74 A HA -0.124 4.198 4.320 0.004 0.000 0.217 74 A C 2.233 179.811 177.584 -0.010 0.000 1.186 74 A CA 1.234 53.256 52.037 -0.025 0.000 0.624 74 A CB -0.783 18.199 19.000 -0.030 0.000 0.822 74 A HN 0.274 nan 8.150 nan 0.000 0.444 75 I N -0.623 119.946 120.570 -0.002 0.000 2.286 75 I HA -0.247 3.926 4.170 0.004 0.000 0.248 75 I C 2.391 178.503 176.117 -0.008 0.000 1.115 75 I CA 1.014 62.328 61.300 0.023 0.000 1.392 75 I CB -0.402 37.589 38.000 -0.015 0.000 1.065 75 I HN 0.289 nan 8.210 nan 0.000 0.418 76 L N 0.235 121.435 121.223 -0.039 0.000 2.005 76 L HA -0.176 4.166 4.340 0.004 0.000 0.207 76 L C 2.825 179.573 176.870 -0.203 0.000 1.072 76 L CA 1.463 56.260 54.840 -0.072 0.000 0.744 76 L CB -0.574 41.526 42.059 0.069 0.000 0.895 76 L HN 0.110 nan 8.230 nan 0.000 0.433 77 R N -1.205 119.130 120.500 -0.275 0.000 2.091 77 R HA -0.233 4.109 4.340 0.004 0.000 0.238 77 R C 2.329 178.486 176.300 -0.237 0.000 1.136 77 R CA 1.790 57.616 56.100 -0.458 0.000 0.959 77 R CB -0.614 29.466 30.300 -0.367 0.000 0.856 77 R HN 0.271 nan 8.270 nan 0.000 0.437 78 Y N 1.822 121.980 120.300 -0.237 0.000 2.053 78 Y HA -0.244 4.308 4.550 0.003 0.000 0.277 78 Y C 1.964 177.747 175.900 -0.194 0.000 1.159 78 Y CA 1.473 59.451 58.100 -0.204 0.000 1.125 78 Y CB -0.655 37.705 38.460 -0.166 0.000 0.969 78 Y HN -0.075 nan 8.280 nan 0.000 0.492 79 I N 0.379 120.713 120.570 -0.393 0.000 2.208 79 I HA -0.321 3.851 4.170 0.004 0.000 0.245 79 I C 2.693 178.657 176.117 -0.255 0.000 1.097 79 I CA 1.395 62.453 61.300 -0.403 0.000 1.363 79 I CB -0.941 36.903 38.000 -0.261 0.000 1.051 79 I HN 0.306 nan 8.210 nan 0.000 0.413 80 A N 0.541 123.203 122.820 -0.264 0.000 1.972 80 A HA -0.228 4.094 4.320 0.004 0.000 0.219 80 A C 2.474 179.941 177.584 -0.196 0.000 1.169 80 A CA 1.639 53.536 52.037 -0.233 0.000 0.635 80 A CB -0.611 18.166 19.000 -0.373 0.000 0.810 80 A HN 0.372 nan 8.150 nan 0.000 0.446 81 R N -0.817 119.543 120.500 -0.234 0.000 2.127 81 R HA -0.035 4.307 4.340 0.004 0.000 0.217 81 R C 1.703 177.878 176.300 -0.208 0.000 1.074 81 R CA 0.775 56.766 56.100 -0.183 0.000 0.991 81 R CB -0.058 30.154 30.300 -0.147 0.000 0.895 81 R HN 0.224 nan 8.270 nan 0.000 0.450 82 K N 0.048 120.247 120.400 -0.335 0.000 2.057 82 K HA -0.117 4.205 4.320 0.004 0.000 0.207 82 K C 1.095 177.378 176.600 -0.529 0.000 1.049 82 K CA 1.323 57.316 56.287 -0.491 0.000 0.931 82 K CB -0.188 31.857 32.500 -0.758 0.000 0.714 82 K HN 0.459 nan 8.250 nan 0.000 0.440 83 H N -0.439 118.533 119.070 -0.163 0.000 2.487 83 H HA 0.146 4.704 4.556 0.003 0.000 0.290 83 H C -0.029 175.254 175.328 -0.075 0.000 1.081 83 H CA -0.251 55.729 56.048 -0.113 0.000 1.116 83 H CB 0.027 29.718 29.762 -0.118 0.000 1.560 83 H HN 0.198 nan 8.280 nan 0.000 0.548 84 N N 0.577 119.270 118.700 -0.012 0.000 2.741 84 N HA -0.161 4.581 4.740 0.004 0.000 0.251 84 N C -0.613 174.913 175.510 0.027 0.000 1.112 84 N CA 0.027 53.077 53.050 -0.001 0.000 0.750 84 N CB -0.680 37.811 38.487 0.008 0.000 1.119 84 N HN 0.116 nan 8.380 nan 0.000 0.561 85 L N 0.479 121.721 121.223 0.032 0.000 2.437 85 L HA 0.302 4.644 4.340 0.004 0.000 0.243 85 L C 0.157 177.091 176.870 0.106 0.000 1.346 85 L CA 0.311 55.192 54.840 0.069 0.000 1.233 85 L CB -1.275 40.824 42.059 0.066 0.000 1.436 85 L HN 0.324 nan 8.230 nan 0.000 0.416 86 C N -0.757 118.602 119.300 0.098 0.000 3.332 86 C HA 0.715 5.177 4.460 0.004 0.000 0.329 86 C C 0.776 175.843 174.990 0.128 0.000 1.434 86 C CA -1.167 57.938 59.018 0.146 0.000 1.314 86 C CB 1.760 29.535 27.740 0.057 0.000 1.664 86 C HN 0.694 nan 8.230 nan 0.000 0.457 87 G N 0.686 109.579 108.800 0.155 0.000 2.370 87 G HA2 0.456 4.418 3.960 0.004 0.000 0.272 87 G HA3 0.456 4.418 3.960 0.004 0.000 0.272 87 G C 0.152 175.104 174.900 0.087 0.000 1.208 87 G CA 0.107 45.281 45.100 0.123 0.000 0.856 87 G HN 0.866 nan 8.290 nan 0.000 0.500 88 E N 0.810 121.052 120.200 0.070 0.000 2.065 88 E HA -0.001 4.351 4.350 0.004 0.000 0.191 88 E C 1.772 178.402 176.600 0.049 0.000 0.960 88 E CA 0.517 56.948 56.400 0.052 0.000 0.824 88 E CB 0.082 29.808 29.700 0.043 0.000 0.793 88 E HN 0.601 nan 8.360 nan 0.000 0.459 89 S N 1.333 117.064 115.700 0.051 0.000 2.580 89 S HA -0.039 4.433 4.470 0.004 0.000 0.266 89 S C 1.030 175.661 174.600 0.052 0.000 1.354 89 S CA -0.233 57.995 58.200 0.046 0.000 1.008 89 S CB 1.309 64.535 63.200 0.044 0.000 0.898 89 S HN 0.149 nan 8.310 nan 0.000 0.555 90 E N 0.985 121.213 120.200 0.046 0.000 2.204 90 E HA -0.144 4.209 4.350 0.004 0.000 0.195 90 E C 1.488 178.123 176.600 0.058 0.000 0.990 90 E CA 1.465 57.894 56.400 0.049 0.000 0.821 90 E CB -0.237 29.487 29.700 0.040 0.000 0.750 90 E HN 0.635 nan 8.360 nan 0.000 0.477 91 K N 0.583 121.017 120.400 0.056 0.000 2.057 91 K HA -0.055 4.267 4.320 0.004 0.000 0.206 91 K C 2.003 178.648 176.600 0.076 0.000 1.050 91 K CA 1.669 57.992 56.287 0.060 0.000 0.935 91 K CB -0.085 32.443 32.500 0.046 0.000 0.715 91 K HN 0.270 nan 8.250 nan 0.000 0.439 92 E N -0.041 120.205 120.200 0.078 0.000 2.107 92 E HA -0.154 4.198 4.350 0.004 0.000 0.191 92 E C 2.046 178.715 176.600 0.116 0.000 0.982 92 E CA 0.625 57.084 56.400 0.098 0.000 0.809 92 E CB 0.069 29.826 29.700 0.095 0.000 0.756 92 E HN 0.241 nan 8.360 nan 0.000 0.459 93 Q N 0.782 120.642 119.800 0.099 0.000 1.975 93 Q HA -0.185 4.157 4.340 0.004 0.000 0.205 93 Q C 2.348 178.415 176.000 0.111 0.000 0.990 93 Q CA 1.005 56.869 55.803 0.101 0.000 0.845 93 Q CB -0.519 28.264 28.738 0.075 0.000 0.913 93 Q HN 0.318 nan 8.270 nan 0.000 0.420 94 I N 0.976 121.605 120.570 0.099 0.000 2.264 94 I HA -0.291 3.881 4.170 0.004 0.000 0.248 94 I C 2.310 178.512 176.117 0.142 0.000 1.111 94 I CA 1.362 62.724 61.300 0.104 0.000 1.382 94 I CB -0.313 37.740 38.000 0.088 0.000 1.060 94 I HN 0.233 nan 8.210 nan 0.000 0.418 95 R N 0.752 121.350 120.500 0.164 0.000 2.070 95 R HA -0.221 4.121 4.340 0.004 0.000 0.233 95 R C 2.227 178.668 176.300 0.234 0.000 1.137 95 R CA 2.142 58.384 56.100 0.236 0.000 0.945 95 R CB -0.287 30.120 30.300 0.178 0.000 0.845 95 R HN 0.623 nan 8.270 nan 0.000 0.430 96 E N 0.176 120.487 120.200 0.185 0.000 2.204 96 E HA -0.201 4.151 4.350 0.004 0.000 0.195 96 E C 0.951 177.638 176.600 0.145 0.000 0.990 96 E CA 1.479 57.971 56.400 0.154 0.000 0.821 96 E CB -0.131 29.696 29.700 0.211 0.000 0.750 96 E HN 0.313 nan 8.360 nan 0.000 0.477 97 D N 1.340 121.828 120.400 0.147 0.000 2.117 97 D HA -0.108 4.534 4.640 0.004 0.000 0.198 97 D C 2.110 178.456 176.300 0.076 0.000 0.982 97 D CA 0.796 54.866 54.000 0.116 0.000 0.828 97 D CB -0.090 40.766 40.800 0.093 0.000 0.967 97 D HN 0.224 nan 8.370 nan 0.000 0.464 98 I N 1.146 121.758 120.570 0.071 0.000 2.058 98 I HA -0.240 3.932 4.170 0.004 0.000 0.235 98 I C 2.722 178.819 176.117 -0.033 0.000 1.053 98 I CA 0.956 62.256 61.300 -0.000 0.000 1.313 98 I CB -1.251 36.738 38.000 -0.018 0.000 1.039 98 I HN 0.035 nan 8.210 nan 0.000 0.396 99 L N 0.393 121.630 121.223 0.024 0.000 1.990 99 L HA -0.258 4.084 4.340 0.004 0.000 0.213 99 L C 2.692 179.639 176.870 0.129 0.000 1.072 99 L CA 1.847 56.699 54.840 0.020 0.000 0.755 99 L CB -0.760 41.409 42.059 0.183 0.000 0.889 99 L HN 0.398 nan 8.230 nan 0.000 0.432 100 E N 0.662 120.920 120.200 0.096 0.000 2.086 100 E HA -0.307 4.045 4.350 0.004 0.000 0.200 100 E C 1.834 178.496 176.600 0.104 0.000 1.012 100 E CA 2.232 58.685 56.400 0.088 0.000 0.812 100 E CB -0.094 29.668 29.700 0.103 0.000 0.743 100 E HN 0.464 nan 8.360 nan 0.000 0.453 101 N N -0.360 118.375 118.700 0.059 0.000 2.270 101 N HA -0.126 4.616 4.740 0.004 0.000 0.181 101 N C 1.703 177.208 175.510 -0.007 0.000 1.016 101 N CA 1.073 54.139 53.050 0.028 0.000 0.870 101 N CB -0.017 38.475 38.487 0.009 0.000 0.979 101 N HN 0.156 nan 8.380 nan 0.000 0.431 102 Q N -0.364 119.400 119.800 -0.060 0.000 2.020 102 Q HA 0.029 4.371 4.340 0.004 0.000 0.198 102 Q C 1.285 177.227 176.000 -0.098 0.000 0.974 102 Q CA 1.464 57.179 55.803 -0.147 0.000 0.829 102 Q CB -0.305 28.255 28.738 -0.297 0.000 0.894 102 Q HN 0.282 nan 8.270 nan 0.000 0.433 103 F N -0.108 119.846 119.950 0.007 0.000 2.154 103 F HA -0.230 4.299 4.527 0.004 0.000 0.301 103 F C 2.201 177.998 175.800 -0.004 0.000 1.087 103 F CA 1.514 59.507 58.000 -0.010 0.000 1.274 103 F CB -0.630 38.291 39.000 -0.131 0.000 1.009 103 F HN 0.266 nan 8.300 nan 0.000 0.485 104 M N 0.515 120.212 119.600 0.162 0.000 2.108 104 M HA -0.207 4.276 4.480 0.004 0.000 0.261 104 M C 1.650 177.979 176.300 0.049 0.000 1.066 104 M CA 1.808 57.163 55.300 0.092 0.000 1.107 104 M CB -0.791 31.845 32.600 0.060 0.000 1.356 104 M HN -0.057 nan 8.290 nan 0.000 0.406 105 D N -0.327 120.085 120.400 0.020 0.000 2.087 105 D HA -0.132 4.510 4.640 0.004 0.000 0.192 105 D C 2.017 178.319 176.300 0.002 0.000 0.993 105 D CA 2.064 56.056 54.000 -0.013 0.000 0.828 105 D CB -0.505 40.269 40.800 -0.042 0.000 0.968 105 D HN 0.414 nan 8.370 nan 0.000 0.448 106 S N 0.136 115.860 115.700 0.040 0.000 2.383 106 S HA -0.202 4.270 4.470 0.004 0.000 0.229 106 S C 1.874 176.518 174.600 0.074 0.000 1.030 106 S CA 0.976 59.228 58.200 0.087 0.000 1.002 106 S CB -0.168 63.139 63.200 0.178 0.000 0.829 106 S HN 0.253 nan 8.310 nan 0.000 0.467 107 R N 0.294 120.850 120.500 0.092 0.000 2.148 107 R HA 0.029 4.371 4.340 0.004 0.000 0.227 107 R C 1.856 178.147 176.300 -0.015 0.000 1.103 107 R CA 0.978 57.129 56.100 0.084 0.000 0.983 107 R CB -0.135 30.245 30.300 0.132 0.000 0.874 107 R HN 0.295 nan 8.270 nan 0.000 0.451 108 M N 0.085 119.654 119.600 -0.051 0.000 2.334 108 M HA -0.087 4.395 4.480 0.004 0.000 0.266 108 M C 2.090 178.283 176.300 -0.178 0.000 1.082 108 M CA 1.268 56.489 55.300 -0.130 0.000 1.141 108 M CB -0.657 31.883 32.600 -0.100 0.000 1.380 108 M HN 0.264 nan 8.290 nan 0.000 0.440 109 Q N 0.467 120.181 119.800 -0.143 0.000 2.046 109 Q HA -0.139 4.203 4.340 0.004 0.000 0.200 109 Q C 2.152 177.921 176.000 -0.386 0.000 0.975 109 Q CA 1.215 56.901 55.803 -0.195 0.000 0.836 109 Q CB 0.038 28.726 28.738 -0.084 0.000 0.896 109 Q HN 0.432 nan 8.270 nan 0.000 0.428 110 L N 0.142 121.111 121.223 -0.422 0.000 1.961 110 L HA -0.191 4.152 4.340 0.004 0.000 0.210 110 L C 2.495 179.075 176.870 -0.484 0.000 1.072 110 L CA 1.410 55.881 54.840 -0.615 0.000 0.749 110 L CB -0.548 41.302 42.059 -0.349 0.000 0.889 110 L HN 0.360 nan 8.230 nan 0.000 0.432 111 A N -0.312 122.303 122.820 -0.343 0.000 1.948 111 A HA -0.314 4.008 4.320 0.004 0.000 0.220 111 A C 2.295 179.690 177.584 -0.316 0.000 1.177 111 A CA 2.177 54.001 52.037 -0.355 0.000 0.636 111 A CB -0.635 17.956 19.000 -0.683 0.000 0.815 111 A HN 0.450 nan 8.150 nan 0.000 0.449 112 K N -0.209 119.980 120.400 -0.351 0.000 2.286 112 K HA -0.166 4.156 4.320 0.004 0.000 0.203 112 K C 1.593 178.096 176.600 -0.161 0.000 1.045 112 K CA 1.726 57.854 56.287 -0.264 0.000 0.935 112 K CB -0.333 32.032 32.500 -0.225 0.000 0.737 112 K HN 0.595 nan 8.250 nan 0.000 0.460 113 L N -2.776 118.326 121.223 -0.202 0.000 2.408 113 L HA 0.181 4.524 4.340 0.004 0.000 0.215 113 L C 1.961 178.793 176.870 -0.064 0.000 1.081 113 L CA 0.401 55.175 54.840 -0.110 0.000 0.840 113 L CB -0.503 41.467 42.059 -0.148 0.000 1.002 113 L HN -0.071 nan 8.230 nan 0.000 0.468 114 C N -0.543 118.616 119.300 -0.236 0.000 2.450 114 C HA 0.014 4.476 4.460 0.004 0.000 0.279 114 C C 2.409 177.286 174.990 -0.188 0.000 1.335 114 C CA 0.370 59.155 59.018 -0.389 0.000 1.749 114 C CB -0.969 26.418 27.740 -0.588 0.000 1.963 114 C HN 0.583 nan 8.230 nan 0.000 0.501 115 Y N 0.241 120.395 120.300 -0.243 0.000 2.546 115 Y HA 0.142 4.694 4.550 0.003 0.000 0.287 115 Y C 1.083 176.913 175.900 -0.116 0.000 1.158 115 Y CA 0.256 58.244 58.100 -0.187 0.000 1.307 115 Y CB -0.492 37.835 38.460 -0.220 0.000 1.036 115 Y HN 0.329 nan 8.280 nan 0.000 0.532 116 D N 1.620 122.056 120.400 0.061 0.000 2.304 116 D HA 0.034 4.676 4.640 0.004 0.000 0.250 116 D C -1.527 174.821 176.300 0.079 0.000 1.107 116 D CA -1.583 52.450 54.000 0.054 0.000 0.885 116 D CB 1.783 42.610 40.800 0.045 0.000 1.192 116 D HN 0.054 nan 8.370 nan 0.000 0.436 117 P HA -0.091 nan 4.420 nan 0.000 0.219 117 P C -0.031 177.325 177.300 0.093 0.000 1.146 117 P CA 0.931 64.072 63.100 0.069 0.000 0.808 117 P CB 0.455 32.182 31.700 0.046 0.000 0.779 118 D N -0.832 119.621 120.400 0.089 0.000 2.738 118 D HA 0.061 4.703 4.640 0.004 0.000 0.246 118 D C 1.060 177.419 176.300 0.098 0.000 1.270 118 D CA -0.554 53.492 54.000 0.077 0.000 0.833 118 D CB -0.558 40.265 40.800 0.039 0.000 1.040 118 D HN 0.076 nan 8.370 nan 0.000 0.487 119 F N 2.534 122.503 119.950 0.032 0.000 2.091 119 F HA -0.211 4.319 4.527 0.004 0.000 0.299 119 F C 1.798 177.653 175.800 0.092 0.000 1.103 119 F CA 1.483 59.514 58.000 0.051 0.000 1.228 119 F CB 0.199 39.238 39.000 0.066 0.000 0.984 119 F HN -0.136 nan 8.300 nan 0.000 0.477 120 E N 0.596 120.646 120.200 -0.250 0.000 2.463 120 E HA -0.155 4.197 4.350 0.004 0.000 0.201 120 E C 1.612 178.089 176.600 -0.205 0.000 1.045 120 E CA 0.949 57.155 56.400 -0.324 0.000 0.872 120 E CB -0.215 29.448 29.700 -0.062 0.000 0.797 120 E HN 0.639 nan 8.360 nan 0.000 0.538 121 K N -0.765 119.555 120.400 -0.133 0.000 2.436 121 K HA 0.120 4.442 4.320 0.004 0.000 0.198 121 K C 1.592 178.163 176.600 -0.047 0.000 1.174 121 K CA -0.177 56.071 56.287 -0.066 0.000 0.951 121 K CB 0.435 32.921 32.500 -0.023 0.000 1.040 121 K HN -0.070 nan 8.250 nan 0.000 0.536 122 L N 2.193 123.388 121.223 -0.047 0.000 2.270 122 L HA 0.075 4.418 4.340 0.004 0.000 0.210 122 L C 2.215 179.110 176.870 0.041 0.000 1.104 122 L CA 1.364 56.207 54.840 0.005 0.000 0.804 122 L CB -0.466 41.609 42.059 0.026 0.000 0.937 122 L HN 0.075 nan 8.230 nan 0.000 0.450 123 K N 0.689 121.069 120.400 -0.032 0.000 2.049 123 K HA -0.229 4.094 4.320 0.004 0.000 0.219 123 K C -0.620 176.119 176.600 0.232 0.000 1.056 123 K CA 2.422 58.782 56.287 0.122 0.000 0.946 123 K CB -1.072 31.320 32.500 -0.179 0.000 0.723 123 K HN 0.230 nan 8.250 nan 0.000 0.453 124 P HA -0.156 nan 4.420 nan 0.000 0.222 124 P C 0.727 178.094 177.300 0.111 0.000 1.147 124 P CA 1.283 64.436 63.100 0.089 0.000 0.790 124 P CB 0.055 31.773 31.700 0.030 0.000 0.780 125 E N -0.540 119.731 120.200 0.119 0.000 2.016 125 E HA -0.172 4.180 4.350 0.004 0.000 0.190 125 E C 2.109 178.805 176.600 0.160 0.000 0.985 125 E CA 1.013 57.480 56.400 0.110 0.000 0.802 125 E CB -1.088 28.665 29.700 0.089 0.000 0.762 125 E HN 0.251 nan 8.360 nan 0.000 0.448 126 Y N 1.803 122.146 120.300 0.072 0.000 2.207 126 Y HA -0.193 4.359 4.550 0.004 0.000 0.287 126 Y C 2.229 178.222 175.900 0.155 0.000 1.156 126 Y CA 1.124 59.258 58.100 0.057 0.000 1.182 126 Y CB -0.447 37.981 38.460 -0.053 0.000 0.979 126 Y HN -0.040 nan 8.280 nan 0.000 0.521 127 L N -0.250 121.127 121.223 0.256 0.000 1.970 127 L HA -0.315 4.027 4.340 0.004 0.000 0.212 127 L C 2.643 179.541 176.870 0.047 0.000 1.071 127 L CA 2.165 57.117 54.840 0.186 0.000 0.751 127 L CB -0.739 41.430 42.059 0.184 0.000 0.889 127 L HN 0.223 nan 8.230 nan 0.000 0.432 128 Q N -0.359 119.472 119.800 0.051 0.000 2.291 128 Q HA -0.161 4.181 4.340 0.004 0.000 0.206 128 Q C 1.573 177.572 176.000 -0.003 0.000 0.976 128 Q CA 1.388 57.206 55.803 0.024 0.000 0.875 128 Q CB 0.067 28.823 28.738 0.030 0.000 0.927 128 Q HN 0.523 nan 8.270 nan 0.000 0.450 129 A N -0.526 122.275 122.820 -0.031 0.000 2.465 129 A HA 0.211 4.534 4.320 0.004 0.000 0.255 129 A C 1.349 178.839 177.584 -0.156 0.000 1.274 129 A CA -0.322 51.679 52.037 -0.060 0.000 0.920 129 A CB 0.106 19.097 19.000 -0.015 0.000 1.033 129 A HN 0.389 nan 8.150 nan 0.000 0.516 130 L N -0.268 120.828 121.223 -0.211 0.000 2.049 130 L HA -0.005 4.337 4.340 0.004 0.000 0.203 130 L C -0.678 176.145 176.870 -0.078 0.000 1.074 130 L CA 1.146 55.826 54.840 -0.267 0.000 0.749 130 L CB -0.708 41.208 42.059 -0.237 0.000 0.907 130 L HN 0.192 nan 8.230 nan 0.000 0.439 131 P HA -0.197 nan 4.420 nan 0.000 0.217 131 P C 1.051 178.371 177.300 0.034 0.000 1.148 131 P CA 1.330 64.528 63.100 0.164 0.000 0.828 131 P CB 0.038 31.858 31.700 0.200 0.000 0.783 132 E N -0.815 119.367 120.200 -0.030 0.000 2.012 132 E HA -0.232 4.120 4.350 0.004 0.000 0.197 132 E C 2.044 178.539 176.600 -0.175 0.000 1.007 132 E CA 1.310 57.662 56.400 -0.080 0.000 0.816 132 E CB -0.707 28.945 29.700 -0.079 0.000 0.762 132 E HN 0.213 nan 8.360 nan 0.000 0.451 133 M N 0.969 120.453 119.600 -0.193 0.000 2.082 133 M HA -0.236 4.246 4.480 0.004 0.000 0.258 133 M C 2.283 178.374 176.300 -0.349 0.000 1.071 133 M CA 1.688 56.813 55.300 -0.291 0.000 1.103 133 M CB -0.177 32.328 32.600 -0.159 0.000 1.307 133 M HN 0.083 nan 8.290 nan 0.000 0.409 134 L N 0.051 121.138 121.223 -0.227 0.000 2.127 134 L HA -0.251 4.092 4.340 0.004 0.000 0.211 134 L C 2.595 179.012 176.870 -0.754 0.000 1.089 134 L CA 1.549 56.188 54.840 -0.335 0.000 0.757 134 L CB -0.677 41.194 42.059 -0.313 0.000 0.899 134 L HN 0.423 nan 8.230 nan 0.000 0.434 135 K N 0.454 120.457 120.400 -0.663 0.000 2.076 135 K HA -0.101 4.221 4.320 0.004 0.000 0.204 135 K C 2.163 178.603 176.600 -0.267 0.000 1.051 135 K CA 0.748 56.733 56.287 -0.503 0.000 0.949 135 K CB 0.019 32.461 32.500 -0.097 0.000 0.726 135 K HN 0.199 nan 8.250 nan 0.000 0.443 136 L N 0.416 121.457 121.223 -0.302 0.000 2.043 136 L HA -0.255 4.088 4.340 0.004 0.000 0.212 136 L C 2.350 179.091 176.870 -0.214 0.000 1.075 136 L CA 1.506 56.163 54.840 -0.305 0.000 0.752 136 L CB -0.676 41.094 42.059 -0.482 0.000 0.891 136 L HN 0.213 nan 8.230 nan 0.000 0.432 137 Y N 0.219 120.460 120.300 -0.099 0.000 2.133 137 Y HA -0.246 4.306 4.550 0.004 0.000 0.287 137 Y C 3.132 179.094 175.900 0.103 0.000 1.134 137 Y CA 1.252 59.399 58.100 0.079 0.000 1.133 137 Y CB -1.152 37.371 38.460 0.105 0.000 0.987 137 Y HN 0.290 nan 8.280 nan 0.000 0.502 138 S N -0.240 115.519 115.700 0.099 0.000 2.419 138 S HA -0.272 4.200 4.470 0.004 0.000 0.235 138 S C 1.733 176.377 174.600 0.072 0.000 1.019 138 S CA 1.544 59.775 58.200 0.051 0.000 0.982 138 S CB -0.573 62.639 63.200 0.021 0.000 0.789 138 S HN 0.589 nan 8.310 nan 0.000 0.490 139 Q N -0.790 119.060 119.800 0.083 0.000 2.245 139 Q HA 0.179 4.521 4.340 0.004 0.000 0.201 139 Q C 0.940 177.046 176.000 0.176 0.000 0.955 139 Q CA 0.720 56.583 55.803 0.099 0.000 0.870 139 Q CB -0.133 28.647 28.738 0.071 0.000 0.945 139 Q HN 0.648 nan 8.270 nan 0.000 0.461 140 F N 0.002 119.976 119.950 0.041 0.000 2.664 140 F HA 0.109 4.638 4.527 0.004 0.000 0.301 140 F C 0.902 176.741 175.800 0.065 0.000 1.126 140 F CA 0.066 58.119 58.000 0.089 0.000 1.373 140 F CB 0.388 39.488 39.000 0.167 0.000 1.042 140 F HN -0.005 nan 8.300 nan 0.000 0.535 141 L N -1.693 119.511 121.223 -0.032 0.000 2.598 141 L HA 0.465 4.807 4.340 0.004 0.000 0.205 141 L C 1.656 178.434 176.870 -0.152 0.000 1.054 141 L CA 1.331 56.031 54.840 -0.234 0.000 0.934 141 L CB -0.394 41.392 42.059 -0.455 0.000 1.704 141 L HN 0.185 nan 8.230 nan 0.000 0.491 142 G N 1.429 110.181 108.800 -0.080 0.000 2.634 142 G HA2 -0.431 3.531 3.960 0.004 0.000 0.318 142 G HA3 -0.431 3.531 3.960 0.004 0.000 0.318 142 G C 0.764 175.623 174.900 -0.067 0.000 1.207 142 G CA 0.758 45.829 45.100 -0.048 0.000 0.987 142 G HN 0.506 nan 8.290 nan 0.000 0.547 143 K N 1.712 122.074 120.400 -0.064 0.000 2.404 143 K HA 0.171 4.493 4.320 0.004 0.000 0.194 143 K C 0.927 177.473 176.600 -0.089 0.000 1.023 143 K CA 0.410 56.657 56.287 -0.066 0.000 1.094 143 K CB 0.246 32.719 32.500 -0.044 0.000 0.841 143 K HN 0.715 nan 8.250 nan 0.000 0.523 144 Q N 2.518 122.252 119.800 -0.111 0.000 2.332 144 Q HA 0.071 4.413 4.340 0.004 0.000 0.263 144 Q C -1.569 174.326 176.000 -0.176 0.000 0.979 144 Q CA -1.511 54.223 55.803 -0.115 0.000 0.885 144 Q CB 0.871 29.541 28.738 -0.113 0.000 1.218 144 Q HN -0.002 nan 8.270 nan 0.000 0.405 145 P HA -0.145 nan 4.420 nan 0.000 0.216 145 P C -0.595 176.349 177.300 -0.593 0.000 1.153 145 P CA 1.242 64.053 63.100 -0.481 0.000 0.844 145 P CB 0.284 31.646 31.700 -0.563 0.000 0.787 146 W N -2.083 119.258 121.300 0.069 0.000 2.689 146 W HA 0.414 5.077 4.660 0.004 0.000 0.340 146 W C 1.072 177.623 176.519 0.054 0.000 1.060 146 W CA -1.062 56.381 57.345 0.162 0.000 1.218 146 W CB 0.503 30.070 29.460 0.177 0.000 1.410 146 W HN -0.255 nan 8.180 nan 0.000 0.528 147 F N 0.887 121.038 119.950 0.334 0.000 2.120 147 F HA -0.277 4.252 4.527 0.004 0.000 0.300 147 F C 2.057 177.906 175.800 0.082 0.000 1.095 147 F CA 1.309 59.388 58.000 0.132 0.000 1.249 147 F CB -0.338 38.745 39.000 0.140 0.000 0.995 147 F HN 0.265 nan 8.300 nan 0.000 0.480 148 L N -1.399 120.025 121.223 0.334 0.000 2.217 148 L HA 0.104 4.446 4.340 0.004 0.000 0.211 148 L C 1.740 178.700 176.870 0.150 0.000 1.107 148 L CA 1.740 56.704 54.840 0.206 0.000 0.783 148 L CB -1.391 40.787 42.059 0.199 0.000 0.919 148 L HN 0.442 nan 8.230 nan 0.000 0.442 149 G N 0.371 109.288 108.800 0.196 0.000 1.800 149 G HA2 -0.173 3.789 3.960 0.004 0.000 0.054 149 G HA3 -0.173 3.789 3.960 0.004 0.000 0.054 149 G C -0.589 174.444 174.900 0.221 0.000 0.844 149 G CA 0.219 45.404 45.100 0.142 0.000 1.105 149 G HN 0.250 nan 8.290 nan 0.000 0.327 150 D N 1.017 121.549 120.400 0.220 0.000 2.593 150 D HA 0.396 5.038 4.640 0.004 0.000 0.241 150 D C 0.173 176.650 176.300 0.295 0.000 1.257 150 D CA 0.028 54.193 54.000 0.276 0.000 0.828 150 D CB 0.440 41.334 40.800 0.157 0.000 1.049 150 D HN 0.468 nan 8.370 nan 0.000 0.490 151 K N 0.556 121.108 120.400 0.254 0.000 2.513 151 K HA 0.393 4.715 4.320 0.004 0.000 0.251 151 K C -1.050 175.415 176.600 -0.224 0.000 0.939 151 K CA -0.829 55.481 56.287 0.039 0.000 0.793 151 K CB 2.944 35.481 32.500 0.062 0.000 1.241 151 K HN 0.066 nan 8.250 nan 0.000 0.431 152 I N 3.225 123.422 120.570 -0.622 0.000 2.416 152 I HA 0.175 4.348 4.170 0.004 0.000 0.288 152 I C -0.152 175.844 176.117 -0.203 0.000 1.051 152 I CA 0.533 61.306 61.300 -0.879 0.000 1.375 152 I CB 0.568 37.744 38.000 -1.374 0.000 1.407 152 I HN 0.773 nan 8.210 nan 0.000 0.516 153 T N 3.015 117.576 114.554 0.011 0.000 2.831 153 T HA 0.328 4.681 4.350 0.004 0.000 0.287 153 T C 0.848 175.772 174.700 0.374 0.000 1.070 153 T CA -0.505 61.726 62.100 0.219 0.000 1.010 153 T CB 0.914 69.931 68.868 0.249 0.000 1.264 153 T HN 0.526 nan 8.240 nan 0.000 0.532 154 F N 0.361 120.344 119.950 0.056 0.000 2.236 154 F HA 0.017 4.546 4.527 0.004 0.000 0.302 154 F C 1.845 177.732 175.800 0.145 0.000 1.073 154 F CA 0.706 58.708 58.000 0.002 0.000 1.336 154 F CB -1.861 37.061 39.000 -0.130 0.000 1.040 154 F HN 0.267 nan 8.300 nan 0.000 0.507 155 V N 1.849 121.325 119.914 -0.729 0.000 2.287 155 V HA -0.314 3.809 4.120 0.004 0.000 0.248 155 V C 2.271 178.192 176.094 -0.289 0.000 1.053 155 V CA 2.407 64.327 62.300 -0.634 0.000 1.027 155 V CB -0.804 30.768 31.823 -0.418 0.000 0.646 155 V HN 0.371 nan 8.190 nan 0.000 0.447 156 D N -0.640 119.776 120.400 0.026 0.000 2.218 156 D HA -0.163 4.479 4.640 0.004 0.000 0.204 156 D C 1.989 178.268 176.300 -0.035 0.000 0.976 156 D CA 1.352 55.490 54.000 0.230 0.000 0.853 156 D CB -0.122 40.896 40.800 0.364 0.000 0.939 156 D HN 0.477 nan 8.370 nan 0.000 0.481 157 F N 0.855 120.704 119.950 -0.168 0.000 2.149 157 F HA 0.065 4.594 4.527 0.004 0.000 0.294 157 F C 2.408 178.049 175.800 -0.265 0.000 1.095 157 F CA 0.062 57.916 58.000 -0.243 0.000 1.276 157 F CB -0.508 38.457 39.000 -0.058 0.000 1.023 157 F HN -0.141 nan 8.300 nan 0.000 0.480 158 I N -0.157 120.351 120.570 -0.104 0.000 2.286 158 I HA -0.259 3.913 4.170 0.004 0.000 0.248 158 I C 2.366 178.125 176.117 -0.596 0.000 1.115 158 I CA 1.250 62.394 61.300 -0.259 0.000 1.392 158 I CB -0.181 37.665 38.000 -0.255 0.000 1.065 158 I HN 0.099 nan 8.210 nan 0.000 0.418 159 A N -0.333 121.914 122.820 -0.955 0.000 2.014 159 A HA -0.259 4.063 4.320 0.004 0.000 0.218 159 A C 2.141 179.363 177.584 -0.604 0.000 1.163 159 A CA 1.314 52.449 52.037 -1.502 0.000 0.652 159 A CB -0.879 17.157 19.000 -1.607 0.000 0.808 159 A HN 0.652 nan 8.150 nan 0.000 0.449 160 Y N 0.914 120.956 120.300 -0.430 0.000 2.133 160 Y HA -0.175 4.378 4.550 0.003 0.000 0.287 160 Y C 2.001 177.800 175.900 -0.167 0.000 1.134 160 Y CA 2.010 59.930 58.100 -0.299 0.000 1.133 160 Y CB -0.482 37.459 38.460 -0.866 0.000 0.987 160 Y HN 0.413 nan 8.280 nan 0.000 0.502 161 D N -0.358 119.909 120.400 -0.221 0.000 2.104 161 D HA -0.196 4.446 4.640 0.004 0.000 0.194 161 D C 2.086 178.313 176.300 -0.121 0.000 0.994 161 D CA 1.959 55.892 54.000 -0.111 0.000 0.830 161 D CB -0.271 40.583 40.800 0.089 0.000 0.959 161 D HN 0.263 nan 8.370 nan 0.000 0.452 162 V N 0.449 120.288 119.914 -0.126 0.000 2.237 162 V HA -0.219 3.903 4.120 0.004 0.000 0.245 162 V C 2.692 178.779 176.094 -0.011 0.000 1.046 162 V CA 1.439 63.729 62.300 -0.018 0.000 1.007 162 V CB -0.630 31.219 31.823 0.043 0.000 0.638 162 V HN 0.328 nan 8.190 nan 0.000 0.445 163 L N -0.281 120.890 121.223 -0.087 0.000 2.187 163 L HA -0.177 4.165 4.340 0.004 0.000 0.213 163 L C 2.699 179.550 176.870 -0.033 0.000 1.100 163 L CA 1.432 56.262 54.840 -0.017 0.000 0.765 163 L CB -0.536 41.521 42.059 -0.003 0.000 0.904 163 L HN 0.431 nan 8.230 nan 0.000 0.437 164 E N 0.523 120.612 120.200 -0.186 0.000 2.046 164 E HA -0.163 4.189 4.350 0.004 0.000 0.190 164 E C 2.328 178.912 176.600 -0.026 0.000 0.982 164 E CA 0.939 57.215 56.400 -0.206 0.000 0.800 164 E CB 0.102 29.495 29.700 -0.512 0.000 0.756 164 E HN 0.415 nan 8.360 nan 0.000 0.449 165 R N 0.483 120.993 120.500 0.017 0.000 2.091 165 R HA -0.085 4.257 4.340 0.004 0.000 0.238 165 R C 2.104 178.542 176.300 0.230 0.000 1.136 165 R CA 1.195 57.373 56.100 0.130 0.000 0.959 165 R CB -0.261 30.132 30.300 0.155 0.000 0.856 165 R HN 0.160 nan 8.270 nan 0.000 0.437 166 N N 0.758 119.589 118.700 0.219 0.000 2.396 166 N HA -0.156 4.586 4.740 0.004 0.000 0.180 166 N C 1.497 177.190 175.510 0.305 0.000 1.028 166 N CA 0.811 54.048 53.050 0.312 0.000 0.893 166 N CB 0.074 38.726 38.487 0.275 0.000 0.967 166 N HN 0.364 nan 8.380 nan 0.000 0.440 167 Q N 0.528 120.447 119.800 0.199 0.000 2.444 167 Q HA 0.050 4.393 4.340 0.004 0.000 0.206 167 Q C 1.227 177.316 176.000 0.148 0.000 0.948 167 Q CA 0.218 56.118 55.803 0.163 0.000 0.946 167 Q CB 0.465 29.269 28.738 0.111 0.000 1.027 167 Q HN 0.080 nan 8.270 nan 0.000 0.513 168 V N -0.272 119.755 119.914 0.189 0.000 2.521 168 V HA -0.120 4.002 4.120 0.004 0.000 0.239 168 V C 1.645 177.859 176.094 0.200 0.000 1.053 168 V CA 0.916 63.298 62.300 0.136 0.000 1.073 168 V CB -0.657 31.226 31.823 0.100 0.000 0.746 168 V HN 0.410 nan 8.190 nan 0.000 0.476 169 F N 2.065 122.152 119.950 0.228 0.000 2.087 169 F HA -0.191 4.338 4.527 0.004 0.000 0.299 169 F C 1.258 177.197 175.800 0.231 0.000 1.100 169 F CA 2.289 60.503 58.000 0.357 0.000 1.226 169 F CB 0.199 39.520 39.000 0.535 0.000 0.983 169 F HN 0.296 nan 8.300 nan 0.000 0.479 170 E N 0.016 120.328 120.200 0.186 0.000 2.528 170 E HA 0.256 4.608 4.350 0.004 0.000 0.277 170 E C -2.088 174.571 176.600 0.098 0.000 0.980 170 E CA -2.334 54.081 56.400 0.024 0.000 0.796 170 E CB 0.971 30.671 29.700 0.001 0.000 1.427 170 E HN -0.036 nan 8.360 nan 0.000 0.394 171 P HA -0.197 nan 4.420 nan 0.000 0.220 171 P C 0.760 178.101 177.300 0.069 0.000 1.144 171 P CA 1.253 64.393 63.100 0.067 0.000 0.800 171 P CB 0.302 32.023 31.700 0.035 0.000 0.772 172 S N -1.034 114.699 115.700 0.055 0.000 2.524 172 S HA -0.061 4.412 4.470 0.004 0.000 0.216 172 S C 2.168 176.814 174.600 0.075 0.000 0.987 172 S CA 0.462 58.691 58.200 0.048 0.000 0.909 172 S CB -1.824 61.387 63.200 0.019 0.000 0.781 172 S HN 0.392 nan 8.310 nan 0.000 0.521 173 C N 2.731 122.100 119.300 0.116 0.000 2.363 173 C HA -0.134 4.328 4.460 0.004 0.000 0.274 173 C C 2.049 177.183 174.990 0.241 0.000 1.183 173 C CA 0.838 59.957 59.018 0.169 0.000 1.771 173 C CB -2.013 25.854 27.740 0.210 0.000 2.059 173 C HN 0.669 nan 8.230 nan 0.000 0.455 174 L N -0.405 120.968 121.223 0.249 0.000 2.629 174 L HA 0.438 4.780 4.340 0.004 0.000 0.230 174 L C 1.142 178.145 176.870 0.222 0.000 1.151 174 L CA 0.777 55.833 54.840 0.360 0.000 0.924 174 L CB -1.359 40.878 42.059 0.296 0.000 1.137 174 L HN 0.065 nan 8.230 nan 0.000 0.457 175 D N 1.745 122.196 120.400 0.085 0.000 2.178 175 D HA -0.018 4.624 4.640 0.004 0.000 0.202 175 D C 2.154 178.393 176.300 -0.101 0.000 0.974 175 D CA 1.543 55.548 54.000 0.008 0.000 0.841 175 D CB 0.158 40.954 40.800 -0.007 0.000 0.953 175 D HN 0.511 nan 8.370 nan 0.000 0.478 176 A N -0.432 122.206 122.820 -0.304 0.000 2.235 176 A HA 0.076 4.398 4.320 0.004 0.000 0.208 176 A C -0.113 177.032 177.584 -0.731 0.000 1.172 176 A CA 0.097 51.802 52.037 -0.553 0.000 0.786 176 A CB -0.445 18.108 19.000 -0.746 0.000 0.804 176 A HN 0.068 nan 8.150 nan 0.000 0.479 177 F N -0.088 119.888 119.950 0.043 0.000 2.564 177 F HA 0.314 4.843 4.527 0.004 0.000 0.361 177 F C -1.599 174.230 175.800 0.049 0.000 1.161 177 F CA -2.572 55.457 58.000 0.049 0.000 1.198 177 F CB 1.234 40.276 39.000 0.069 0.000 1.424 177 F HN -0.002 nan 8.300 nan 0.000 0.517 178 P HA -0.242 nan 4.420 nan 0.000 0.216 178 P C 1.125 178.483 177.300 0.097 0.000 1.153 178 P CA 1.860 65.014 63.100 0.090 0.000 0.858 178 P CB 0.252 31.981 31.700 0.049 0.000 0.789 179 N N 0.690 119.450 118.700 0.099 0.000 2.244 179 N HA -0.119 4.624 4.740 0.004 0.000 0.183 179 N C 2.027 177.596 175.510 0.098 0.000 1.016 179 N CA 1.058 54.145 53.050 0.062 0.000 0.866 179 N CB -1.622 36.876 38.487 0.018 0.000 0.980 179 N HN 0.225 nan 8.380 nan 0.000 0.430 180 L N 0.158 121.469 121.223 0.147 0.000 2.083 180 L HA -0.056 4.287 4.340 0.004 0.000 0.209 180 L C 2.474 179.482 176.870 0.229 0.000 1.083 180 L CA 1.215 56.161 54.840 0.177 0.000 0.752 180 L CB -0.291 41.890 42.059 0.204 0.000 0.899 180 L HN 0.190 nan 8.230 nan 0.000 0.433 181 K N -0.152 120.361 120.400 0.187 0.000 2.025 181 K HA -0.147 4.175 4.320 0.004 0.000 0.207 181 K C 1.669 178.351 176.600 0.138 0.000 1.049 181 K CA 1.365 57.748 56.287 0.160 0.000 0.933 181 K CB -0.224 32.347 32.500 0.119 0.000 0.714 181 K HN 0.259 nan 8.250 nan 0.000 0.438 182 D N 0.571 121.030 120.400 0.099 0.000 2.221 182 D HA -0.168 4.474 4.640 0.004 0.000 0.204 182 D C 1.619 177.938 176.300 0.032 0.000 0.982 182 D CA 0.831 54.856 54.000 0.042 0.000 0.857 182 D CB -0.244 40.557 40.800 0.002 0.000 0.934 182 D HN 0.099 nan 8.370 nan 0.000 0.475 183 F N 1.395 121.318 119.950 -0.044 0.000 2.084 183 F HA -0.118 4.411 4.527 0.004 0.000 0.296 183 F C 2.226 178.078 175.800 0.086 0.000 1.111 183 F CA 1.138 59.106 58.000 -0.054 0.000 1.224 183 F CB -0.287 38.697 39.000 -0.026 0.000 0.991 183 F HN -0.168 nan 8.300 nan 0.000 0.471 184 I N -0.194 120.549 120.570 0.287 0.000 2.194 184 I HA -0.372 3.800 4.170 0.004 0.000 0.246 184 I C 2.395 178.608 176.117 0.159 0.000 1.093 184 I CA 1.620 63.091 61.300 0.285 0.000 1.355 184 I CB -0.736 37.446 38.000 0.304 0.000 1.046 184 I HN 0.173 nan 8.210 nan 0.000 0.413 185 S N 0.207 115.959 115.700 0.087 0.000 2.356 185 S HA -0.212 4.260 4.470 0.004 0.000 0.223 185 S C 2.046 176.632 174.600 -0.023 0.000 1.032 185 S CA 1.179 59.404 58.200 0.042 0.000 1.005 185 S CB -0.381 62.833 63.200 0.023 0.000 0.867 185 S HN 0.367 nan 8.310 nan 0.000 0.449 186 R N -0.138 120.293 120.500 -0.114 0.000 2.083 186 R HA -0.126 4.216 4.340 0.004 0.000 0.237 186 R C 2.148 178.372 176.300 -0.127 0.000 1.137 186 R CA 1.713 57.693 56.100 -0.200 0.000 0.951 186 R CB -0.421 29.599 30.300 -0.467 0.000 0.851 186 R HN 0.428 nan 8.270 nan 0.000 0.434 187 F N 1.680 121.426 119.950 -0.341 0.000 2.075 187 F HA -0.155 4.374 4.527 0.003 0.000 0.297 187 F C 2.010 177.632 175.800 -0.298 0.000 1.113 187 F CA 1.707 59.492 58.000 -0.358 0.000 1.218 187 F CB -0.076 38.572 39.000 -0.587 0.000 0.984 187 F HN 0.057 nan 8.300 nan 0.000 0.472 188 E N -0.543 119.644 120.200 -0.021 0.000 2.209 188 E HA -0.145 4.207 4.350 0.004 0.000 0.196 188 E C 1.799 178.357 176.600 -0.069 0.000 0.993 188 E CA 0.849 57.238 56.400 -0.019 0.000 0.819 188 E CB -0.527 29.252 29.700 0.132 0.000 0.745 188 E HN 0.487 nan 8.360 nan 0.000 0.477 189 G N 0.852 109.608 108.800 -0.074 0.000 3.440 189 G HA2 0.215 4.177 3.960 0.004 0.000 0.263 189 G HA3 0.215 4.177 3.960 0.004 0.000 0.263 189 G C 0.105 174.963 174.900 -0.070 0.000 1.236 189 G CA -0.311 44.756 45.100 -0.055 0.000 0.927 189 G HN -0.019 nan 8.290 nan 0.000 0.530 190 L N 0.776 121.919 121.223 -0.133 0.000 2.276 190 L HA 0.231 4.573 4.340 0.004 0.000 0.286 190 L C 1.377 178.217 176.870 -0.051 0.000 1.061 190 L CA -0.870 53.914 54.840 -0.093 0.000 0.807 190 L CB 1.337 43.287 42.059 -0.182 0.000 1.177 190 L HN 0.156 nan 8.230 nan 0.000 0.429 191 E N 2.099 122.285 120.200 -0.023 0.000 2.330 191 E HA -0.354 3.998 4.350 0.004 0.000 0.239 191 E C 1.496 178.075 176.600 -0.036 0.000 1.097 191 E CA 2.102 58.484 56.400 -0.030 0.000 1.031 191 E CB 0.003 29.677 29.700 -0.043 0.000 0.885 191 E HN 0.484 nan 8.360 nan 0.000 0.479 192 K N -0.303 120.070 120.400 -0.046 0.000 2.166 192 K HA 0.073 4.396 4.320 0.004 0.000 0.201 192 K C 2.101 178.709 176.600 0.014 0.000 1.052 192 K CA 0.135 56.399 56.287 -0.039 0.000 0.969 192 K CB 0.042 32.470 32.500 -0.121 0.000 0.761 192 K HN 0.040 nan 8.250 nan 0.000 0.459 193 I N 0.915 121.476 120.570 -0.014 0.000 2.226 193 I HA -0.234 3.939 4.170 0.004 0.000 0.245 193 I C 1.738 177.847 176.117 -0.012 0.000 1.100 193 I CA 1.366 62.625 61.300 -0.069 0.000 1.374 193 I CB -1.114 36.641 38.000 -0.408 0.000 1.057 193 I HN 0.045 nan 8.210 nan 0.000 0.413 194 S N 1.418 117.101 115.700 -0.028 0.000 2.348 194 S HA -0.148 4.324 4.470 0.004 0.000 0.221 194 S C 2.314 176.937 174.600 0.039 0.000 1.033 194 S CA 1.391 59.594 58.200 0.006 0.000 1.010 194 S CB -0.503 62.694 63.200 -0.005 0.000 0.891 194 S HN 0.546 nan 8.310 nan 0.000 0.442 195 A N 1.027 123.872 122.820 0.043 0.000 1.917 195 A HA -0.185 4.137 4.320 0.004 0.000 0.219 195 A C 2.034 179.689 177.584 0.117 0.000 1.182 195 A CA 1.965 54.039 52.037 0.063 0.000 0.633 195 A CB -1.052 17.974 19.000 0.044 0.000 0.819 195 A HN 0.576 nan 8.150 nan 0.000 0.448 196 Y N 0.083 120.376 120.300 -0.011 0.000 2.163 196 Y HA -0.193 4.360 4.550 0.004 0.000 0.288 196 Y C 2.284 178.208 175.900 0.041 0.000 1.136 196 Y CA 1.762 59.844 58.100 -0.031 0.000 1.147 196 Y CB -0.451 37.942 38.460 -0.112 0.000 0.987 196 Y HN 0.223 nan 8.280 nan 0.000 0.509 197 M N 0.655 120.188 119.600 -0.112 0.000 2.082 197 M HA -0.226 4.256 4.480 0.004 0.000 0.258 197 M C 1.026 177.424 176.300 0.163 0.000 1.069 197 M CA 1.793 57.140 55.300 0.079 0.000 1.102 197 M CB -1.160 31.522 32.600 0.136 0.000 1.336 197 M HN 0.176 nan 8.290 nan 0.000 0.404 198 K N 1.184 121.638 120.400 0.089 0.000 3.141 198 K HA 0.166 4.489 4.320 0.004 0.000 0.248 198 K C 0.257 176.906 176.600 0.080 0.000 1.282 198 K CA -0.302 56.030 56.287 0.076 0.000 1.251 198 K CB -0.019 32.512 32.500 0.052 0.000 1.533 198 K HN 0.253 nan 8.250 nan 0.000 0.409 199 S N -1.683 114.083 115.700 0.109 0.000 2.798 199 S HA 0.334 4.806 4.470 0.004 0.000 0.312 199 S C 0.659 175.334 174.600 0.125 0.000 1.122 199 S CA -0.795 57.478 58.200 0.122 0.000 0.949 199 S CB 1.686 64.994 63.200 0.179 0.000 1.235 199 S HN 0.062 nan 8.310 nan 0.000 0.552 200 S N 0.194 115.963 115.700 0.115 0.000 2.556 200 S HA 0.234 4.707 4.470 0.004 0.000 0.216 200 S C 0.786 175.465 174.600 0.132 0.000 0.970 200 S CA -0.480 57.779 58.200 0.099 0.000 0.912 200 S CB -0.107 63.132 63.200 0.066 0.000 0.790 200 S HN 0.527 nan 8.310 nan 0.000 0.504 201 R N 0.831 121.445 120.500 0.189 0.000 2.466 201 R HA 0.331 4.673 4.340 0.004 0.000 0.279 201 R C -0.810 175.719 176.300 0.380 0.000 0.976 201 R CA -0.194 56.045 56.100 0.232 0.000 1.081 201 R CB -0.465 29.955 30.300 0.200 0.000 1.215 201 R HN 0.259 nan 8.270 nan 0.000 0.546 202 F N 2.464 122.483 119.950 0.116 0.000 2.363 202 F HA 0.279 4.808 4.527 0.003 0.000 0.366 202 F C 0.245 176.065 175.800 0.034 0.000 1.083 202 F CA -1.893 56.132 58.000 0.040 0.000 1.176 202 F CB 0.168 39.040 39.000 -0.213 0.000 1.432 202 F HN -0.013 nan 8.300 nan 0.000 0.482 203 L N 3.639 125.042 121.223 0.301 0.000 3.556 203 L HA 0.452 4.794 4.340 0.004 0.000 0.346 203 L C -2.757 174.173 176.870 0.099 0.000 1.340 203 L CA -0.791 54.112 54.840 0.106 0.000 0.962 203 L CB 0.309 42.415 42.059 0.078 0.000 1.384 203 L HN 0.060 nan 8.230 nan 0.000 0.615 204 P HA 0.216 nan 4.420 nan 0.000 0.278 204 P C -0.387 176.932 177.300 0.032 0.000 1.238 204 P CA -0.227 62.939 63.100 0.111 0.000 0.794 204 P CB 1.122 32.924 31.700 0.170 0.000 0.955 205 R N 2.645 123.156 120.500 0.018 0.000 2.638 205 R HA 0.045 4.387 4.340 0.004 0.000 0.268 205 R C -1.817 174.455 176.300 -0.047 0.000 1.006 205 R CA -0.704 55.386 56.100 -0.018 0.000 1.088 205 R CB -0.405 29.891 30.300 -0.006 0.000 0.950 205 R HN 0.399 nan 8.270 nan 0.000 0.419 206 P HA -0.187 nan 4.420 nan 0.000 0.277 206 P C -0.718 176.538 177.300 -0.074 0.000 1.269 206 P CA -0.119 62.924 63.100 -0.094 0.000 0.840 206 P CB 0.231 31.871 31.700 -0.100 0.000 1.156 207 V N 2.015 121.897 119.914 -0.054 0.000 2.707 207 V HA -0.151 3.972 4.120 0.004 0.000 0.291 207 V C -0.204 175.982 176.094 0.153 0.000 1.002 207 V CA 0.714 63.035 62.300 0.035 0.000 1.200 207 V CB -2.583 29.358 31.823 0.196 0.000 0.854 207 V HN 0.312 nan 8.190 nan 0.000 0.462 208 F N 3.068 123.060 119.950 0.070 0.000 1.382 208 F HA -0.216 4.313 4.527 0.003 0.000 0.073 208 F C 1.298 177.039 175.800 -0.098 0.000 0.132 208 F CA 1.433 59.454 58.000 0.035 0.000 0.294 208 F CB -1.317 37.768 39.000 0.141 0.000 0.805 208 F HN 0.968 nan 8.300 nan 0.000 0.662 209 T N -0.609 114.007 114.554 0.103 0.000 2.923 209 T HA 0.063 4.415 4.350 0.004 0.000 0.309 209 T C 0.953 175.515 174.700 -0.229 0.000 1.059 209 T CA 0.124 62.120 62.100 -0.173 0.000 1.133 209 T CB 0.500 69.168 68.868 -0.335 0.000 1.053 209 T HN 0.849 nan 8.240 nan 0.000 0.530 210 K N 1.324 121.631 120.400 -0.156 0.000 2.442 210 K HA -0.105 4.217 4.320 0.004 0.000 0.198 210 K C 1.741 178.306 176.600 -0.058 0.000 1.044 210 K CA 1.005 57.262 56.287 -0.051 0.000 0.948 210 K CB -0.409 32.135 32.500 0.074 0.000 0.762 210 K HN 0.468 nan 8.250 nan 0.000 0.472 211 M N 1.980 121.385 119.600 -0.324 0.000 2.132 211 M HA -0.023 4.459 4.480 0.004 0.000 0.263 211 M C 1.077 177.229 176.300 -0.246 0.000 1.065 211 M CA 1.225 56.296 55.300 -0.382 0.000 1.122 211 M CB -0.278 31.893 32.600 -0.715 0.000 1.365 211 M HN 0.245 nan 8.290 nan 0.000 0.411 212 A N 0.213 122.807 122.820 -0.377 0.000 2.454 212 A HA 0.309 4.631 4.320 0.004 0.000 0.260 212 A C 0.528 178.020 177.584 -0.153 0.000 1.106 212 A CA -0.352 51.496 52.037 -0.314 0.000 0.780 212 A CB 0.158 18.873 19.000 -0.474 0.000 1.044 212 A HN 0.196 nan 8.150 nan 0.000 0.498 213 V N 4.662 124.511 119.914 -0.109 0.000 3.226 213 V HA 0.277 4.399 4.120 0.004 0.000 0.385 213 V C -0.703 175.341 176.094 -0.084 0.000 1.268 213 V CA 0.179 62.447 62.300 -0.054 0.000 1.443 213 V CB -1.730 30.102 31.823 0.014 0.000 1.290 213 V HN 0.613 nan 8.190 nan 0.000 0.490 214 F N 1.538 121.317 119.950 -0.286 0.000 2.445 214 F HA 0.656 5.185 4.527 0.003 0.000 0.348 214 F C 1.046 176.767 175.800 -0.132 0.000 1.125 214 F CA -0.265 57.558 58.000 -0.295 0.000 0.983 214 F CB 1.179 39.933 39.000 -0.411 0.000 1.198 214 F HN 0.260 nan 8.300 nan 0.000 0.436 215 G N 4.667 113.198 108.800 -0.449 0.000 2.441 215 G HA2 -0.428 3.534 3.960 0.004 0.000 0.298 215 G HA3 -0.428 3.534 3.960 0.004 0.000 0.298 215 G C 0.647 175.463 174.900 -0.140 0.000 0.949 215 G CA 0.936 45.844 45.100 -0.319 0.000 1.072 215 G HN 0.793 nan 8.290 nan 0.000 0.512 216 N N 0.275 118.918 118.700 -0.095 0.000 2.223 216 N HA -0.003 4.739 4.740 0.004 0.000 0.185 216 N C 1.355 176.831 175.510 -0.057 0.000 1.016 216 N CA 1.854 54.871 53.050 -0.056 0.000 0.863 216 N CB 0.022 38.483 38.487 -0.043 0.000 0.983 216 N HN 0.846 nan 8.380 nan 0.000 0.429 217 K N 0.000 120.357 120.400 -0.071 0.000 2.780 217 K HA 0.000 4.322 4.320 0.004 0.000 0.191 217 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 217 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543