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 1k82_1_A DATA FIRST_RESID 1 DATA SEQUENCE PELPEVETSR RGIEPHLVGA TILHAVVRNG RLRWPVSEEI YRLSDQPVLS DATA SEQUENCE VQRRAKYLLL ELPEGWIIIH LGMSGSLRIL PEELPPEKHD HVDLVMSNGK DATA SEQUENCE VLRYTDPRRF GAWLWTKELE GHNVLTHLGP EPLSDDFNGE YLHQKCAKKK DATA SEQUENCE TAIKPWLMDN KLVVGVGNIY ASESLFAAGI HPDRLASSLS LAECELLARV DATA SEQUENCE IKAVLLRSIE QGGTTLXXXX XXXXKPGYFA QELQVYGRKG EPCRVCGTPI DATA SEQUENCE VATKHAQRAT FYCRQCQK 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 0.000 177.275 177.300 -0.042 0.000 1.155 1 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 1 P CB 0.000 31.665 31.700 -0.059 0.000 0.726 2 E N 0.396 120.602 120.200 0.011 0.000 2.664 2 E HA 0.403 4.753 4.350 0.000 0.000 0.245 2 E C 0.671 177.254 176.600 -0.029 0.000 1.016 2 E CA -1.049 55.371 56.400 0.033 0.000 0.963 2 E CB 1.299 31.118 29.700 0.198 0.000 1.360 2 E HN 0.334 nan 8.360 nan 0.000 0.472 3 L N 1.119 122.294 121.223 -0.080 0.000 1.989 3 L HA -0.124 4.216 4.340 0.000 0.000 0.211 3 L C -0.937 175.836 176.870 -0.162 0.000 1.071 3 L CA 1.877 56.635 54.840 -0.137 0.000 0.749 3 L CB -0.810 41.145 42.059 -0.173 0.000 0.890 3 L HN 0.378 nan 8.230 nan 0.000 0.431 4 P HA -0.184 nan 4.420 nan 0.000 0.216 4 P C 1.074 178.308 177.300 -0.110 0.000 1.153 4 P CA 1.548 64.507 63.100 -0.236 0.000 0.858 4 P CB 0.039 31.497 31.700 -0.405 0.000 0.789 5 E N -0.960 119.211 120.200 -0.049 0.000 2.072 5 E HA -0.089 4.261 4.350 0.000 0.000 0.190 5 E C 2.032 178.608 176.600 -0.040 0.000 0.982 5 E CA 0.768 57.154 56.400 -0.023 0.000 0.803 5 E CB -1.290 28.409 29.700 -0.001 0.000 0.755 5 E HN 0.014 nan 8.360 nan 0.000 0.453 6 V N 1.008 120.884 119.914 -0.063 0.000 2.427 6 V HA -0.216 3.904 4.120 0.000 0.000 0.248 6 V C 2.275 178.336 176.094 -0.055 0.000 1.051 6 V CA 1.855 64.113 62.300 -0.070 0.000 1.048 6 V CB -0.386 31.375 31.823 -0.104 0.000 0.666 6 V HN 0.214 nan 8.190 nan 0.000 0.456 7 E N 0.482 120.642 120.200 -0.067 0.000 2.150 7 E HA -0.173 4.177 4.350 0.000 0.000 0.193 7 E C 2.152 178.729 176.600 -0.039 0.000 0.985 7 E CA 1.897 58.262 56.400 -0.058 0.000 0.814 7 E CB -0.469 29.181 29.700 -0.082 0.000 0.752 7 E HN 0.534 nan 8.360 nan 0.000 0.466 8 T N -0.467 114.064 114.554 -0.038 0.000 2.777 8 T HA -0.087 4.263 4.350 0.000 0.000 0.266 8 T C 1.954 176.655 174.700 0.002 0.000 1.040 8 T CA 1.380 63.471 62.100 -0.016 0.000 1.141 8 T CB -0.343 68.518 68.868 -0.012 0.000 0.868 8 T HN 0.105 nan 8.240 nan 0.000 0.444 9 S N 0.489 116.190 115.700 0.001 0.000 2.382 9 S HA -0.053 4.417 4.470 0.000 0.000 0.228 9 S C 2.091 176.705 174.600 0.024 0.000 1.027 9 S CA 0.810 59.021 58.200 0.018 0.000 0.991 9 S CB -0.183 63.026 63.200 0.014 0.000 0.823 9 S HN 0.391 nan 8.310 nan 0.000 0.469 10 R N 1.066 121.571 120.500 0.008 0.000 2.075 10 R HA 0.007 4.347 4.340 0.000 0.000 0.232 10 R C 2.304 178.617 176.300 0.022 0.000 1.126 10 R CA 1.195 57.303 56.100 0.013 0.000 0.963 10 R CB -0.109 30.191 30.300 -0.001 0.000 0.858 10 R HN 0.281 nan 8.270 nan 0.000 0.435 11 R N -0.788 119.720 120.500 0.013 0.000 2.115 11 R HA -0.031 4.309 4.340 0.000 0.000 0.230 11 R C 2.294 178.615 176.300 0.035 0.000 1.111 11 R CA 1.170 57.279 56.100 0.014 0.000 0.976 11 R CB -0.309 29.993 30.300 0.003 0.000 0.870 11 R HN 0.362 nan 8.270 nan 0.000 0.445 12 G N 1.463 110.294 108.800 0.051 0.000 2.421 12 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 12 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 12 G C 1.475 176.473 174.900 0.164 0.000 1.143 12 G CA 0.670 45.825 45.100 0.091 0.000 0.784 12 G HN 0.417 nan 8.290 nan 0.000 0.541 13 I N -2.207 118.439 120.570 0.126 0.000 3.035 13 I HA 0.267 4.437 4.170 0.000 0.000 0.271 13 I C 2.166 178.367 176.117 0.142 0.000 1.190 13 I CA 0.977 62.375 61.300 0.163 0.000 1.472 13 I CB -0.156 37.907 38.000 0.106 0.000 1.116 13 I HN 0.189 nan 8.210 nan 0.000 0.443 14 E N 3.135 123.380 120.200 0.075 0.000 2.049 14 E HA -0.194 4.156 4.350 0.000 0.000 0.198 14 E C -0.492 176.114 176.600 0.009 0.000 1.007 14 E CA 2.201 58.623 56.400 0.038 0.000 0.809 14 E CB -1.059 28.651 29.700 0.017 0.000 0.749 14 E HN 0.384 nan 8.360 nan 0.000 0.450 15 P HA -0.140 nan 4.420 nan 0.000 0.228 15 P C 0.677 177.862 177.300 -0.191 0.000 1.151 15 P CA 1.293 64.308 63.100 -0.141 0.000 0.770 15 P CB -0.101 31.463 31.700 -0.226 0.000 0.786 16 H N -1.186 117.894 119.070 0.017 0.000 2.547 16 H HA 0.236 4.792 4.556 -0.000 0.000 0.272 16 H C 1.927 177.269 175.328 0.022 0.000 0.971 16 H CA 0.699 56.759 56.048 0.020 0.000 1.245 16 H CB 0.276 30.053 29.762 0.026 0.000 1.440 16 H HN 0.191 nan 8.280 nan 0.000 0.540 17 L N 0.081 121.382 121.223 0.129 0.000 2.500 17 L HA 0.130 4.470 4.340 0.000 0.000 0.219 17 L C 0.667 177.567 176.870 0.049 0.000 1.057 17 L CA 0.073 54.967 54.840 0.089 0.000 0.854 17 L CB 0.438 42.550 42.059 0.088 0.000 1.078 17 L HN -0.162 nan 8.230 nan 0.000 0.480 18 V N 1.923 121.855 119.914 0.031 0.000 2.540 18 V HA 0.190 4.310 4.120 0.000 0.000 0.297 18 V C 1.364 177.462 176.094 0.005 0.000 1.024 18 V CA 1.313 63.618 62.300 0.009 0.000 1.105 18 V CB 0.074 31.896 31.823 -0.002 0.000 0.938 18 V HN 0.674 nan 8.190 nan 0.000 0.482 19 G N 3.467 112.268 108.800 0.001 0.000 2.225 19 G HA2 -0.116 3.844 3.960 0.000 0.000 0.254 19 G HA3 -0.116 3.844 3.960 0.000 0.000 0.254 19 G C 0.361 175.267 174.900 0.010 0.000 0.988 19 G CA 0.283 45.384 45.100 0.001 0.000 0.625 19 G HN 1.447 nan 8.290 nan 0.000 0.527 20 A N -0.669 122.164 122.820 0.020 0.000 2.248 20 A HA 0.891 5.211 4.320 0.000 0.000 0.316 20 A C 0.246 177.846 177.584 0.027 0.000 1.101 20 A CA 0.654 52.707 52.037 0.028 0.000 0.875 20 A CB 1.105 20.131 19.000 0.042 0.000 1.207 20 A HN 0.693 nan 8.150 nan 0.000 0.504 21 T N 0.849 115.420 114.554 0.028 0.000 2.829 21 T HA 0.489 4.839 4.350 0.000 0.000 0.280 21 T C -0.270 174.450 174.700 0.033 0.000 0.999 21 T CA -0.042 62.075 62.100 0.029 0.000 0.983 21 T CB 0.702 69.585 68.868 0.025 0.000 0.968 21 T HN 0.408 nan 8.240 nan 0.000 0.446 22 I N 4.471 125.066 120.570 0.042 0.000 2.363 22 I HA 0.118 4.288 4.170 0.000 0.000 0.292 22 I C 1.533 177.671 176.117 0.036 0.000 1.075 22 I CA -0.244 61.080 61.300 0.040 0.000 1.333 22 I CB 0.611 38.653 38.000 0.070 0.000 1.415 22 I HN 0.587 nan 8.210 nan 0.000 0.502 23 L N 6.220 127.447 121.223 0.007 0.000 2.005 23 L HA -0.050 4.290 4.340 0.000 0.000 0.207 23 L C 0.928 177.882 176.870 0.141 0.000 1.072 23 L CA 1.232 56.105 54.840 0.054 0.000 0.744 23 L CB -0.588 41.494 42.059 0.038 0.000 0.895 23 L HN 0.763 nan 8.230 nan 0.000 0.433 24 H N -2.735 116.353 119.070 0.030 0.000 2.904 24 H HA 0.525 5.080 4.556 -0.000 0.000 0.290 24 H C -1.569 173.777 175.328 0.030 0.000 1.437 24 H CA -0.598 55.466 56.048 0.027 0.000 1.147 24 H CB 1.279 31.053 29.762 0.020 0.000 1.824 24 H HN -0.051 nan 8.280 nan 0.000 0.505 25 A N 0.939 123.844 122.820 0.141 0.000 2.295 25 A HA 0.602 4.923 4.320 0.000 0.000 0.318 25 A C -0.522 177.154 177.584 0.155 0.000 1.134 25 A CA -0.537 51.530 52.037 0.051 0.000 0.827 25 A CB 1.288 20.300 19.000 0.020 0.000 1.136 25 A HN 0.384 nan 8.150 nan 0.000 0.493 26 V N 2.309 122.248 119.914 0.042 0.000 2.378 26 V HA 0.394 4.514 4.120 0.000 0.000 0.288 26 V C -0.533 175.578 176.094 0.027 0.000 1.016 26 V CA -0.443 61.906 62.300 0.080 0.000 0.840 26 V CB 1.284 33.146 31.823 0.066 0.000 0.994 26 V HN 0.614 nan 8.190 nan 0.000 0.431 27 V N 6.500 126.461 119.914 0.078 0.000 2.417 27 V HA 0.466 4.587 4.120 0.000 0.000 0.291 27 V C 0.734 176.884 176.094 0.092 0.000 1.024 27 V CA -0.453 61.900 62.300 0.088 0.000 0.861 27 V CB 1.593 33.560 31.823 0.240 0.000 0.985 27 V HN 0.869 nan 8.190 nan 0.000 0.436 28 R N 2.418 122.982 120.500 0.107 0.000 2.373 28 R HA 0.292 4.633 4.340 0.000 0.000 0.221 28 R C 0.286 176.672 176.300 0.142 0.000 0.893 28 R CA -0.072 56.095 56.100 0.111 0.000 1.049 28 R CB 0.494 30.854 30.300 0.101 0.000 1.119 28 R HN 0.584 nan 8.270 nan 0.000 0.535 29 N N -0.252 118.545 118.700 0.162 0.000 2.599 29 N HA 0.098 4.838 4.740 0.000 0.000 0.283 29 N C -0.412 175.134 175.510 0.059 0.000 1.160 29 N CA -0.124 52.965 53.050 0.065 0.000 0.869 29 N CB 1.936 40.374 38.487 -0.082 0.000 1.448 29 N HN 0.124 nan 8.380 nan 0.000 0.535 30 G N 1.879 110.744 108.800 0.107 0.000 3.141 30 G HA2 0.023 3.983 3.960 0.000 0.000 0.218 30 G HA3 0.023 3.983 3.960 0.000 0.000 0.218 30 G C 0.397 175.382 174.900 0.142 0.000 1.170 30 G CA -0.026 45.178 45.100 0.173 0.000 0.769 30 G HN 0.299 nan 8.290 nan 0.000 0.546 31 R N 0.996 121.541 120.500 0.076 0.000 2.825 31 R HA 0.346 4.686 4.340 0.000 0.000 0.261 31 R C -0.515 175.824 176.300 0.065 0.000 1.341 31 R CA -0.333 55.812 56.100 0.075 0.000 1.353 31 R CB 0.680 31.009 30.300 0.048 0.000 1.191 31 R HN 0.119 nan 8.270 nan 0.000 0.590 32 L N 0.938 122.238 121.223 0.129 0.000 2.994 32 L HA 0.360 4.700 4.340 0.000 0.000 0.198 32 L C 2.295 179.218 176.870 0.089 0.000 1.530 32 L CA -0.342 54.596 54.840 0.164 0.000 1.565 32 L CB -0.318 41.909 42.059 0.279 0.000 2.470 32 L HN 0.302 nan 8.230 nan 0.000 0.564 33 R N -0.856 119.665 120.500 0.036 0.000 2.083 33 R HA -0.137 4.203 4.340 0.000 0.000 0.237 33 R C -0.324 175.667 176.300 -0.515 0.000 1.137 33 R CA 1.384 57.291 56.100 -0.321 0.000 0.951 33 R CB 0.082 30.025 30.300 -0.595 0.000 0.851 33 R HN 0.400 nan 8.270 nan 0.000 0.434 34 W N -0.061 121.303 121.300 0.107 0.000 2.736 34 W HA 0.382 5.043 4.660 0.001 0.000 0.355 34 W C -2.252 174.332 176.519 0.108 0.000 1.102 34 W CA -2.591 54.809 57.345 0.092 0.000 1.164 34 W CB -0.068 29.441 29.460 0.083 0.000 1.422 34 W HN -0.138 nan 8.180 nan 0.000 0.572 35 P HA -0.003 nan 4.420 nan 0.000 0.268 35 P C -0.075 177.365 177.300 0.234 0.000 1.204 35 P CA -0.004 63.243 63.100 0.245 0.000 0.768 35 P CB 0.491 32.319 31.700 0.212 0.000 0.842 36 V N 3.568 123.593 119.914 0.184 0.000 2.644 36 V HA -0.084 4.036 4.120 0.000 0.000 0.305 36 V C 0.843 176.899 176.094 -0.062 0.000 1.053 36 V CA 0.675 63.010 62.300 0.057 0.000 1.186 36 V CB -0.307 31.457 31.823 -0.099 0.000 0.895 36 V HN 0.601 nan 8.190 nan 0.000 0.490 37 S N 3.830 119.514 115.700 -0.026 0.000 2.560 37 S HA 0.004 4.474 4.470 0.000 0.000 0.284 37 S C 1.209 175.700 174.600 -0.182 0.000 1.327 37 S CA -0.349 57.841 58.200 -0.018 0.000 1.055 37 S CB 0.778 64.039 63.200 0.102 0.000 0.868 37 S HN 0.878 nan 8.310 nan 0.000 0.506 38 E N 2.340 122.523 120.200 -0.029 0.000 2.065 38 E HA -0.206 4.144 4.350 0.000 0.000 0.201 38 E C 1.603 178.155 176.600 -0.079 0.000 1.016 38 E CA 1.740 58.173 56.400 0.055 0.000 0.818 38 E CB -0.290 29.452 29.700 0.070 0.000 0.749 38 E HN 0.686 nan 8.360 nan 0.000 0.453 39 E N -0.201 119.877 120.200 -0.203 0.000 2.209 39 E HA -0.138 4.213 4.350 0.000 0.000 0.196 39 E C 1.936 178.326 176.600 -0.349 0.000 0.993 39 E CA 0.749 56.889 56.400 -0.433 0.000 0.819 39 E CB -0.135 28.944 29.700 -1.034 0.000 0.745 39 E HN 0.320 nan 8.360 nan 0.000 0.477 40 I N -0.094 120.341 120.570 -0.226 0.000 2.315 40 I HA -0.220 3.950 4.170 0.000 0.000 0.248 40 I C 1.654 177.713 176.117 -0.098 0.000 1.117 40 I CA 1.274 62.497 61.300 -0.129 0.000 1.404 40 I CB -1.079 36.859 38.000 -0.104 0.000 1.071 40 I HN 0.135 nan 8.210 nan 0.000 0.419 41 Y N 1.692 121.981 120.300 -0.018 0.000 2.165 41 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 41 Y C 2.644 178.522 175.900 -0.036 0.000 1.155 41 Y CA 1.050 59.138 58.100 -0.020 0.000 1.164 41 Y CB -0.803 37.645 38.460 -0.019 0.000 0.978 41 Y HN 0.172 nan 8.280 nan 0.000 0.513 42 R N 0.187 120.727 120.500 0.067 0.000 2.307 42 R HA 0.076 4.416 4.340 0.000 0.000 0.199 42 R C 0.222 176.499 176.300 -0.039 0.000 1.000 42 R CA -0.017 56.078 56.100 -0.008 0.000 1.023 42 R CB -0.451 29.808 30.300 -0.068 0.000 0.908 42 R HN 0.255 nan 8.270 nan 0.000 0.473 43 L N 2.087 123.288 121.223 -0.037 0.000 2.578 43 L HA -0.080 4.260 4.340 0.000 0.000 0.279 43 L C 0.492 177.390 176.870 0.046 0.000 1.227 43 L CA 0.626 55.456 54.840 -0.017 0.000 0.900 43 L CB 0.332 42.411 42.059 0.033 0.000 1.144 43 L HN 0.048 nan 8.230 nan 0.000 0.496 44 S N 2.978 118.698 115.700 0.033 0.000 2.706 44 S HA 0.263 4.733 4.470 0.000 0.000 0.270 44 S C -0.663 173.965 174.600 0.047 0.000 1.163 44 S CA -0.853 57.380 58.200 0.055 0.000 1.042 44 S CB 0.909 64.126 63.200 0.027 0.000 1.079 44 S HN 0.751 nan 8.310 nan 0.000 0.474 45 D N 2.160 122.596 120.400 0.060 0.000 2.699 45 D HA -0.105 4.535 4.640 0.000 0.000 0.239 45 D C -0.592 175.731 176.300 0.039 0.000 1.136 45 D CA 1.004 55.032 54.000 0.046 0.000 0.668 45 D CB -0.643 40.179 40.800 0.037 0.000 1.060 45 D HN 0.641 nan 8.370 nan 0.000 0.429 46 Q N 0.304 120.133 119.800 0.047 0.000 2.314 46 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 46 Q C -2.173 173.852 176.000 0.041 0.000 0.951 46 Q CA -1.584 54.249 55.803 0.050 0.000 0.909 46 Q CB 1.799 30.585 28.738 0.079 0.000 1.236 46 Q HN 0.149 nan 8.270 nan 0.000 0.444 47 P HA 0.105 nan 4.420 nan 0.000 0.275 47 P C -0.332 176.967 177.300 -0.002 0.000 1.227 47 P CA -0.284 62.822 63.100 0.010 0.000 0.781 47 P CB 0.980 32.679 31.700 -0.002 0.000 0.906 48 V N 5.201 125.116 119.914 0.001 0.000 2.406 48 V HA 0.085 4.205 4.120 0.000 0.000 0.272 48 V C 1.682 177.753 176.094 -0.040 0.000 1.043 48 V CA 0.029 62.319 62.300 -0.017 0.000 0.915 48 V CB 0.607 32.438 31.823 0.014 0.000 0.988 48 V HN 0.454 nan 8.190 nan 0.000 0.466 49 L N 3.301 124.472 121.223 -0.085 0.000 2.416 49 L HA 0.312 4.652 4.340 0.000 0.000 0.216 49 L C 0.910 177.741 176.870 -0.066 0.000 1.098 49 L CA 0.624 55.413 54.840 -0.085 0.000 0.840 49 L CB 0.269 42.249 42.059 -0.131 0.000 0.981 49 L HN 0.659 nan 8.230 nan 0.000 0.462 50 S N -0.958 114.703 115.700 -0.066 0.000 2.552 50 S HA 0.571 5.041 4.470 0.000 0.000 0.272 50 S C -1.425 173.182 174.600 0.011 0.000 1.150 50 S CA -0.506 57.681 58.200 -0.021 0.000 0.849 50 S CB 2.038 65.232 63.200 -0.009 0.000 1.113 50 S HN -0.213 nan 8.310 nan 0.000 0.458 51 V N 3.900 123.836 119.914 0.036 0.000 2.419 51 V HA 0.514 4.634 4.120 0.000 0.000 0.287 51 V C -0.307 175.820 176.094 0.056 0.000 1.017 51 V CA -0.517 61.813 62.300 0.050 0.000 0.844 51 V CB 0.983 32.828 31.823 0.038 0.000 1.011 51 V HN 0.866 nan 8.190 nan 0.000 0.429 52 Q N 2.931 122.781 119.800 0.083 0.000 2.486 52 Q HA 0.745 5.085 4.340 0.000 0.000 0.274 52 Q C -0.550 175.465 176.000 0.026 0.000 1.076 52 Q CA -1.022 54.815 55.803 0.057 0.000 0.872 52 Q CB 2.763 31.552 28.738 0.086 0.000 1.383 52 Q HN 0.623 nan 8.270 nan 0.000 0.478 53 R N 0.394 120.893 120.500 -0.002 0.000 2.673 53 R HA 0.586 4.927 4.340 0.000 0.000 0.281 53 R C -1.676 174.607 176.300 -0.029 0.000 0.991 53 R CA -0.730 55.364 56.100 -0.011 0.000 0.896 53 R CB 1.609 31.896 30.300 -0.022 0.000 1.201 53 R HN 0.480 nan 8.270 nan 0.000 0.457 54 R N 3.211 123.707 120.500 -0.006 0.000 2.483 54 R HA 0.565 4.905 4.340 0.000 0.000 0.303 54 R C -0.310 176.034 176.300 0.073 0.000 0.987 54 R CA 0.608 56.698 56.100 -0.016 0.000 0.881 54 R CB 1.228 31.478 30.300 -0.083 0.000 1.177 54 R HN 0.930 nan 8.270 nan 0.000 0.451 55 A N 4.066 126.897 122.820 0.019 0.000 5.391 55 A HA -0.327 3.993 4.320 0.000 0.000 0.315 55 A C 0.025 177.610 177.584 0.001 0.000 1.874 55 A CA 1.682 53.735 52.037 0.026 0.000 0.714 55 A CB -1.202 17.868 19.000 0.117 0.000 1.335 55 A HN 0.769 nan 8.150 nan 0.000 0.382 56 K N -0.770 119.614 120.400 -0.027 0.000 2.437 56 K HA 0.335 4.655 4.320 0.000 0.000 0.205 56 K C -1.005 175.434 176.600 -0.268 0.000 1.026 56 K CA 0.119 56.301 56.287 -0.174 0.000 1.153 56 K CB 0.262 32.627 32.500 -0.226 0.000 0.863 56 K HN 0.447 nan 8.250 nan 0.000 0.502 57 Y N 0.844 121.157 120.300 0.022 0.000 2.330 57 Y HA 0.285 4.835 4.550 0.001 0.000 0.336 57 Y C 0.253 176.118 175.900 -0.058 0.000 1.036 57 Y CA -0.869 57.240 58.100 0.016 0.000 1.125 57 Y CB 0.924 39.395 38.460 0.019 0.000 1.194 57 Y HN -0.133 nan 8.280 nan 0.000 0.469 58 L N 4.894 126.151 121.223 0.057 0.000 2.334 58 L HA 0.469 4.809 4.340 0.000 0.000 0.277 58 L C -0.767 176.105 176.870 0.003 0.000 1.075 58 L CA -0.576 54.264 54.840 0.000 0.000 0.804 58 L CB 0.858 42.884 42.059 -0.055 0.000 1.174 58 L HN 0.474 nan 8.230 nan 0.000 0.438 59 L N 4.947 126.189 121.223 0.031 0.000 2.343 59 L HA 0.484 4.824 4.340 0.000 0.000 0.278 59 L C -0.776 176.191 176.870 0.161 0.000 0.996 59 L CA -0.407 54.492 54.840 0.098 0.000 0.831 59 L CB 1.485 43.596 42.059 0.086 0.000 1.232 59 L HN 0.423 nan 8.230 nan 0.000 0.413 60 L N 3.068 124.368 121.223 0.128 0.000 2.265 60 L HA 0.410 4.751 4.340 0.000 0.000 0.289 60 L C 0.306 177.166 176.870 -0.017 0.000 1.033 60 L CA -0.327 54.554 54.840 0.068 0.000 0.814 60 L CB 1.453 43.540 42.059 0.047 0.000 1.203 60 L HN 0.640 nan 8.230 nan 0.000 0.423 61 E N 4.644 124.728 120.200 -0.194 0.000 2.129 61 E HA 0.342 4.692 4.350 0.000 0.000 0.283 61 E C -0.915 175.408 176.600 -0.462 0.000 1.080 61 E CA -0.346 55.612 56.400 -0.737 0.000 0.867 61 E CB 0.699 29.908 29.700 -0.818 0.000 1.056 61 E HN 0.496 nan 8.360 nan 0.000 0.404 62 L N 5.125 126.062 121.223 -0.478 0.000 2.331 62 L HA 0.340 4.680 4.340 0.000 0.000 0.268 62 L C -1.650 175.069 176.870 -0.252 0.000 1.015 62 L CA -2.273 52.440 54.840 -0.211 0.000 0.807 62 L CB 0.923 43.005 42.059 0.039 0.000 1.293 62 L HN 0.443 nan 8.230 nan 0.000 0.451 63 P HA -0.131 nan 4.420 nan 0.000 0.216 63 P C 0.577 177.841 177.300 -0.059 0.000 1.150 63 P CA 1.234 64.280 63.100 -0.090 0.000 0.837 63 P CB 0.303 31.986 31.700 -0.028 0.000 0.786 64 E N -1.167 119.059 120.200 0.043 0.000 2.498 64 E HA 0.378 4.728 4.350 0.000 0.000 0.203 64 E C 1.142 177.839 176.600 0.160 0.000 1.013 64 E CA 0.200 56.675 56.400 0.124 0.000 0.927 64 E CB 0.607 30.431 29.700 0.206 0.000 1.012 64 E HN 0.196 nan 8.360 nan 0.000 0.482 65 G N 0.123 108.854 108.800 -0.115 0.000 2.341 65 G HA2 0.355 4.315 3.960 0.000 0.000 0.299 65 G HA3 0.355 4.315 3.960 0.000 0.000 0.299 65 G C -2.031 172.256 174.900 -1.021 0.000 1.274 65 G CA -1.015 43.725 45.100 -0.600 0.000 0.853 65 G HN 0.015 nan 8.290 nan 0.000 0.493 66 W N -0.210 120.368 121.300 -1.203 0.000 2.883 66 W HA 0.719 5.379 4.660 -0.001 0.000 0.335 66 W C -0.226 175.909 176.519 -0.641 0.000 1.083 66 W CA -0.725 56.204 57.345 -0.693 0.000 1.233 66 W CB 1.694 30.881 29.460 -0.455 0.000 1.412 66 W HN 0.319 nan 8.180 nan 0.000 0.490 67 I N 4.341 124.901 120.570 -0.017 0.000 2.315 67 I HA 0.308 4.478 4.170 0.000 0.000 0.291 67 I C -0.182 175.937 176.117 0.003 0.000 1.006 67 I CA -0.667 60.695 61.300 0.103 0.000 1.265 67 I CB 0.548 38.667 38.000 0.200 0.000 1.387 67 I HN 0.224 nan 8.210 nan 0.000 0.475 68 I N 7.720 128.271 120.570 -0.030 0.000 2.312 68 I HA 0.379 4.549 4.170 0.000 0.000 0.290 68 I C -0.286 175.747 176.117 -0.140 0.000 1.008 68 I CA -0.265 60.991 61.300 -0.073 0.000 1.226 68 I CB 0.979 38.912 38.000 -0.111 0.000 1.371 68 I HN 0.400 nan 8.210 nan 0.000 0.468 69 I N 5.822 126.271 120.570 -0.202 0.000 2.433 69 I HA 0.373 4.544 4.170 0.000 0.000 0.292 69 I C -0.245 175.819 176.117 -0.088 0.000 1.001 69 I CA -0.566 60.468 61.300 -0.444 0.000 1.119 69 I CB 1.544 39.038 38.000 -0.844 0.000 1.289 69 I HN 0.543 nan 8.210 nan 0.000 0.438 70 H N 6.302 125.290 119.070 -0.137 0.000 2.538 70 H HA 0.445 5.001 4.556 0.000 0.000 0.353 70 H C -0.159 175.187 175.328 0.030 0.000 1.109 70 H CA -0.557 55.443 56.048 -0.081 0.000 1.192 70 H CB 2.435 32.176 29.762 -0.035 0.000 1.555 70 H HN 0.609 nan 8.280 nan 0.000 0.518 71 L N 3.425 124.478 121.223 -0.283 0.000 2.529 71 L HA 0.145 4.485 4.340 0.000 0.000 0.223 71 L C 1.688 178.611 176.870 0.088 0.000 1.113 71 L CA 0.651 55.510 54.840 0.031 0.000 0.861 71 L CB -0.198 41.832 42.059 -0.049 0.000 1.012 71 L HN 0.962 nan 8.230 nan 0.000 0.461 72 G N 0.856 109.696 108.800 0.067 0.000 2.596 72 G HA2 -0.378 3.582 3.960 0.000 0.000 0.295 72 G HA3 -0.378 3.582 3.960 0.000 0.000 0.295 72 G C 0.674 175.667 174.900 0.156 0.000 1.240 72 G CA 0.491 45.755 45.100 0.274 0.000 0.985 72 G HN 0.043 nan 8.290 nan 0.000 0.555 73 M N 1.218 120.943 119.600 0.209 0.000 2.486 73 M HA 0.176 4.656 4.480 0.000 0.000 0.264 73 M C 2.242 178.550 176.300 0.013 0.000 1.125 73 M CA 2.039 57.410 55.300 0.117 0.000 1.144 73 M CB -0.208 32.504 32.600 0.186 0.000 1.353 73 M HN 1.066 nan 8.290 nan 0.000 0.466 74 S N -1.368 114.314 115.700 -0.030 0.000 2.952 74 S HA 0.424 4.894 4.470 0.000 0.000 0.251 74 S C 0.577 175.129 174.600 -0.080 0.000 1.021 74 S CA -0.487 57.664 58.200 -0.081 0.000 1.067 74 S CB -0.085 63.017 63.200 -0.163 0.000 1.002 74 S HN 0.256 nan 8.310 nan 0.000 0.574 75 G N 1.377 110.164 108.800 -0.022 0.000 2.476 75 G HA2 0.615 4.575 3.960 0.000 0.000 0.286 75 G HA3 0.615 4.575 3.960 0.000 0.000 0.286 75 G C -0.419 174.469 174.900 -0.020 0.000 1.177 75 G CA -0.214 44.858 45.100 -0.046 0.000 0.870 75 G HN 0.911 nan 8.290 nan 0.000 0.528 76 S N -0.527 115.146 115.700 -0.046 0.000 2.596 76 S HA 0.707 5.177 4.470 0.000 0.000 0.270 76 S C -1.203 173.463 174.600 0.110 0.000 1.155 76 S CA -0.893 57.323 58.200 0.026 0.000 0.827 76 S CB 1.612 64.805 63.200 -0.013 0.000 1.130 76 S HN 0.543 nan 8.310 nan 0.000 0.467 77 L N 0.822 122.118 121.223 0.122 0.000 2.365 77 L HA 0.712 5.052 4.340 0.000 0.000 0.273 77 L C -0.260 176.665 176.870 0.093 0.000 1.000 77 L CA -0.616 54.323 54.840 0.165 0.000 0.819 77 L CB 2.125 44.286 42.059 0.171 0.000 1.284 77 L HN 0.711 nan 8.230 nan 0.000 0.418 78 R N 2.794 123.346 120.500 0.087 0.000 2.673 78 R HA 0.584 4.925 4.340 0.000 0.000 0.281 78 R C -1.339 174.969 176.300 0.014 0.000 0.991 78 R CA -0.750 55.371 56.100 0.034 0.000 0.896 78 R CB 2.671 32.980 30.300 0.015 0.000 1.201 78 R HN 0.445 nan 8.270 nan 0.000 0.457 79 I N 3.971 124.509 120.570 -0.054 0.000 2.297 79 I HA 0.223 4.393 4.170 0.000 0.000 0.291 79 I C -0.287 175.760 176.117 -0.117 0.000 1.033 79 I CA -0.119 61.112 61.300 -0.115 0.000 1.253 79 I CB 0.756 38.581 38.000 -0.292 0.000 1.396 79 I HN 0.281 nan 8.210 nan 0.000 0.476 80 L N 8.506 129.691 121.223 -0.064 0.000 2.357 80 L HA 0.346 4.686 4.340 0.000 0.000 0.273 80 L C -1.350 175.493 176.870 -0.046 0.000 1.080 80 L CA -1.637 53.175 54.840 -0.047 0.000 0.803 80 L CB 1.091 43.136 42.059 -0.024 0.000 1.174 80 L HN 0.352 nan 8.230 nan 0.000 0.443 81 P HA -0.144 nan 4.420 nan 0.000 0.216 81 P C 0.455 177.746 177.300 -0.014 0.000 1.153 81 P CA 1.867 64.953 63.100 -0.023 0.000 0.858 81 P CB 0.360 32.052 31.700 -0.014 0.000 0.789 82 E N -1.980 118.213 120.200 -0.013 0.000 1.337 82 E HA 0.103 4.453 4.350 0.000 0.000 0.123 82 E C -0.522 176.073 176.600 -0.008 0.000 2.172 82 E CA -0.571 55.824 56.400 -0.008 0.000 1.281 82 E CB -0.752 nan 29.700 nan 0.000 1.370 82 E HN -0.085 nan 8.360 nan 0.000 0.792 83 E N 0.837 121.035 120.200 -0.004 0.000 2.773 83 E HA 0.222 4.572 4.350 0.000 0.000 0.302 83 E C -0.251 176.346 176.600 -0.005 0.000 1.574 83 E CA -0.176 56.222 56.400 -0.003 0.000 1.775 83 E CB -0.702 29.000 29.700 0.002 0.000 1.413 83 E HN 0.399 nan 8.360 nan 0.000 0.471 84 L N 1.951 123.168 121.223 -0.009 0.000 2.410 84 L HA 0.186 4.526 4.340 0.000 0.000 0.273 84 L C -2.350 174.512 176.870 -0.013 0.000 1.152 84 L CA -1.285 53.549 54.840 -0.011 0.000 0.855 84 L CB 0.347 42.398 42.059 -0.013 0.000 1.129 84 L HN -0.081 nan 8.230 nan 0.000 0.463 85 P HA 0.219 nan 4.420 nan 0.000 0.271 85 P C -2.546 174.739 177.300 -0.025 0.000 1.216 85 P CA -0.796 62.294 63.100 -0.017 0.000 0.771 85 P CB -0.125 31.564 31.700 -0.018 0.000 0.864 86 P HA 0.237 nan 4.420 nan 0.000 0.276 86 P C -0.560 176.704 177.300 -0.060 0.000 1.252 86 P CA -0.269 62.806 63.100 -0.042 0.000 0.802 86 P CB 1.118 32.796 31.700 -0.036 0.000 1.035 87 E N -0.043 120.106 120.200 -0.085 0.000 2.239 87 E HA 0.169 4.519 4.350 0.000 0.000 0.261 87 E C 1.198 177.691 176.600 -0.179 0.000 1.016 87 E CA -0.886 55.443 56.400 -0.118 0.000 0.882 87 E CB 0.919 30.552 29.700 -0.112 0.000 1.190 87 E HN 0.389 nan 8.360 nan 0.000 0.415 88 K N 0.724 120.968 120.400 -0.259 0.000 2.281 88 K HA -0.180 4.140 4.320 0.000 0.000 0.203 88 K C 0.537 176.877 176.600 -0.433 0.000 1.046 88 K CA 1.446 57.530 56.287 -0.339 0.000 0.938 88 K CB 0.013 32.248 32.500 -0.443 0.000 0.737 88 K HN 0.488 nan 8.250 nan 0.000 0.458 89 H N 0.751 119.666 119.070 -0.259 0.000 2.542 89 H HA 0.187 4.743 4.556 0.000 0.000 0.283 89 H C -0.534 174.282 175.328 -0.852 0.000 1.059 89 H CA -0.340 55.368 56.048 -0.567 0.000 1.162 89 H CB 0.329 29.922 29.762 -0.281 0.000 1.539 89 H HN 0.216 nan 8.280 nan 0.000 0.543 90 D N 1.333 121.483 120.400 -0.417 0.000 2.508 90 D HA 0.028 4.669 4.640 0.000 0.000 0.224 90 D C 1.064 177.252 176.300 -0.188 0.000 1.171 90 D CA -0.017 53.827 54.000 -0.260 0.000 1.006 90 D CB 0.203 40.929 40.800 -0.124 0.000 1.073 90 D HN 0.377 nan 8.370 nan 0.000 0.513 91 H N -0.266 118.847 119.070 0.071 0.000 2.512 91 H HA 0.102 4.658 4.556 0.000 0.000 0.279 91 H C 0.475 175.832 175.328 0.049 0.000 0.999 91 H CA 0.511 56.619 56.048 0.099 0.000 1.283 91 H CB 0.941 30.809 29.762 0.177 0.000 1.421 91 H HN 0.087 nan 8.280 nan 0.000 0.554 92 V N 1.560 121.559 119.914 0.141 0.000 2.733 92 V HA 0.213 4.333 4.120 0.000 0.000 0.306 92 V C -0.833 175.187 176.094 -0.124 0.000 1.084 92 V CA -0.948 61.246 62.300 -0.176 0.000 0.905 92 V CB 2.985 34.297 31.823 -0.852 0.000 1.010 92 V HN 0.030 nan 8.190 nan 0.000 0.424 93 D N 2.741 123.055 120.400 -0.144 0.000 2.457 93 D HA 0.651 5.291 4.640 0.000 0.000 0.240 93 D C -1.082 175.169 176.300 -0.083 0.000 1.041 93 D CA -0.386 53.577 54.000 -0.061 0.000 0.861 93 D CB 2.474 43.255 40.800 -0.032 0.000 1.394 93 D HN 0.215 nan 8.370 nan 0.000 0.473 94 L N 2.056 123.283 121.223 0.007 0.000 2.295 94 L HA 0.287 4.627 4.340 0.000 0.000 0.281 94 L C -0.576 176.271 176.870 -0.040 0.000 1.018 94 L CA -0.771 54.077 54.840 0.014 0.000 0.841 94 L CB 1.370 43.509 42.059 0.135 0.000 1.218 94 L HN 0.158 nan 8.230 nan 0.000 0.424 95 V N 5.354 125.176 119.914 -0.152 0.000 2.415 95 V HA 0.219 4.339 4.120 0.000 0.000 0.267 95 V C 0.707 176.735 176.094 -0.111 0.000 1.042 95 V CA -0.269 61.925 62.300 -0.177 0.000 1.000 95 V CB 0.514 32.118 31.823 -0.366 0.000 1.015 95 V HN 0.587 nan 8.190 nan 0.000 0.478 96 M N 3.583 123.157 119.600 -0.043 0.000 2.359 96 M HA 0.285 4.765 4.480 0.000 0.000 0.322 96 M C 1.521 177.818 176.300 -0.004 0.000 1.166 96 M CA -0.227 55.068 55.300 -0.008 0.000 1.067 96 M CB 1.253 33.865 32.600 0.020 0.000 1.523 96 M HN 0.727 nan 8.290 nan 0.000 0.467 97 S N 1.178 116.885 115.700 0.011 0.000 2.402 97 S HA -0.139 4.331 4.470 0.000 0.000 0.229 97 S C 0.998 175.609 174.600 0.019 0.000 1.021 97 S CA 1.200 59.410 58.200 0.016 0.000 0.974 97 S CB -0.669 62.543 63.200 0.021 0.000 0.800 97 S HN 0.788 nan 8.310 nan 0.000 0.484 98 N N 1.829 120.544 118.700 0.024 0.000 2.567 98 N HA 0.181 4.921 4.740 0.000 0.000 0.195 98 N C 1.245 176.771 175.510 0.026 0.000 1.242 98 N CA 0.709 53.777 53.050 0.030 0.000 0.884 98 N CB -0.911 37.603 38.487 0.045 0.000 1.007 98 N HN 0.619 nan 8.380 nan 0.000 0.450 99 G N -0.748 108.062 108.800 0.016 0.000 2.212 99 G HA2 -0.370 3.590 3.960 0.000 0.000 0.266 99 G HA3 -0.370 3.590 3.960 0.000 0.000 0.266 99 G C -0.020 174.883 174.900 0.005 0.000 0.978 99 G CA 0.785 45.891 45.100 0.010 0.000 0.632 99 G HN 0.569 nan 8.290 nan 0.000 0.537 100 K N -0.569 119.836 120.400 0.009 0.000 2.098 100 K HA 0.751 5.071 4.320 0.000 0.000 0.244 100 K C -0.179 176.415 176.600 -0.010 0.000 1.014 100 K CA -0.714 55.570 56.287 -0.006 0.000 0.917 100 K CB 2.123 34.617 32.500 -0.010 0.000 1.072 100 K HN 0.074 nan 8.250 nan 0.000 0.477 101 V N 1.709 121.613 119.914 -0.018 0.000 2.656 101 V HA 0.237 4.357 4.120 0.000 0.000 0.307 101 V C -1.326 174.775 176.094 0.013 0.000 1.051 101 V CA -0.984 61.312 62.300 -0.007 0.000 0.893 101 V CB 1.849 33.665 31.823 -0.012 0.000 0.999 101 V HN 0.485 nan 8.190 nan 0.000 0.426 102 L N 5.850 127.104 121.223 0.052 0.000 2.261 102 L HA 0.553 4.893 4.340 0.000 0.000 0.289 102 L C 0.025 176.979 176.870 0.139 0.000 1.059 102 L CA 0.297 55.204 54.840 0.111 0.000 0.816 102 L CB 0.515 42.679 42.059 0.175 0.000 1.191 102 L HN 0.677 nan 8.230 nan 0.000 0.431 103 R N 4.231 124.810 120.500 0.132 0.000 2.343 103 R HA 0.315 4.655 4.340 0.000 0.000 0.320 103 R C -1.791 174.644 176.300 0.225 0.000 0.956 103 R CA -0.652 55.527 56.100 0.132 0.000 0.836 103 R CB 0.901 31.233 30.300 0.054 0.000 1.151 103 R HN 0.653 nan 8.270 nan 0.000 0.450 104 Y N 3.218 123.604 120.300 0.143 0.000 2.331 104 Y HA 0.389 4.939 4.550 0.001 0.000 0.338 104 Y C -1.168 174.806 175.900 0.124 0.000 0.976 104 Y CA -0.250 57.984 58.100 0.225 0.000 1.137 104 Y CB 1.744 40.497 38.460 0.488 0.000 1.172 104 Y HN 0.517 nan 8.280 nan 0.000 0.478 105 T N 6.022 120.330 114.554 -0.411 0.000 2.807 105 T HA 0.327 4.677 4.350 0.000 0.000 0.279 105 T C -1.614 172.767 174.700 -0.530 0.000 0.993 105 T CA -0.557 61.307 62.100 -0.393 0.000 0.970 105 T CB 0.914 69.670 68.868 -0.186 0.000 0.950 105 T HN 0.585 nan 8.240 nan 0.000 0.441 106 D N 3.248 123.438 120.400 -0.350 0.000 2.474 106 D HA 0.281 4.921 4.640 0.000 0.000 0.234 106 D C -2.203 174.065 176.300 -0.054 0.000 1.323 106 D CA -1.669 52.209 54.000 -0.203 0.000 0.915 106 D CB 1.515 42.197 40.800 -0.196 0.000 1.487 106 D HN 0.078 nan 8.370 nan 0.000 0.524 107 P HA -0.075 nan 4.420 nan 0.000 0.215 107 P C 1.189 178.287 177.300 -0.336 0.000 1.157 107 P CA 1.056 63.810 63.100 -0.577 0.000 0.868 107 P CB 0.316 31.612 31.700 -0.674 0.000 0.788 108 R N -1.075 119.208 120.500 -0.363 0.000 2.193 108 R HA 0.141 4.481 4.340 0.000 0.000 0.213 108 R C 0.544 176.624 176.300 -0.367 0.000 1.055 108 R CA 0.185 55.957 56.100 -0.547 0.000 0.995 108 R CB -0.276 29.384 30.300 -1.066 0.000 0.893 108 R HN 0.098 nan 8.270 nan 0.000 0.459 109 R N -0.526 119.910 120.500 -0.106 0.000 3.423 109 R HA -0.144 4.196 4.340 0.000 0.000 0.271 109 R C -0.468 176.026 176.300 0.322 0.000 1.093 109 R CA 0.358 56.527 56.100 0.115 0.000 0.730 109 R CB -1.746 28.580 30.300 0.044 0.000 1.190 109 R HN 0.171 nan 8.270 nan 0.000 0.437 110 F N -0.459 119.538 119.950 0.078 0.000 2.727 110 F HA 0.229 4.756 4.527 0.000 0.000 0.302 110 F C 2.037 177.913 175.800 0.126 0.000 1.097 110 F CA 0.192 58.219 58.000 0.045 0.000 1.330 110 F CB -0.051 38.967 39.000 0.030 0.000 1.084 110 F HN 0.203 nan 8.300 nan 0.000 0.578 111 G N 0.015 109.068 108.800 0.422 0.000 2.508 111 G HA2 0.577 4.537 3.960 0.000 0.000 0.278 111 G HA3 0.577 4.537 3.960 0.000 0.000 0.278 111 G C -1.074 174.073 174.900 0.412 0.000 1.389 111 G CA 0.164 45.551 45.100 0.478 0.000 1.050 111 G HN 0.344 nan 8.290 nan 0.000 0.522 112 A N -2.159 120.897 122.820 0.394 0.000 2.594 112 A HA 0.569 4.889 4.320 0.000 0.000 0.296 112 A C -2.328 175.390 177.584 0.225 0.000 1.061 112 A CA -0.583 51.697 52.037 0.406 0.000 0.689 112 A CB 0.949 20.296 19.000 0.577 0.000 1.280 112 A HN 0.611 nan 8.150 nan 0.000 0.406 113 W N 1.948 123.308 121.300 0.100 0.000 2.463 113 W HA 0.680 5.340 4.660 -0.000 0.000 0.316 113 W C -0.769 175.794 176.519 0.074 0.000 1.004 113 W CA -0.106 57.255 57.345 0.026 0.000 1.309 113 W CB 1.715 31.136 29.460 -0.064 0.000 1.288 113 W HN 0.613 nan 8.180 nan 0.000 0.423 114 L N 2.695 124.041 121.223 0.206 0.000 2.350 114 L HA 0.600 4.940 4.340 0.000 0.000 0.260 114 L C -0.784 176.211 176.870 0.208 0.000 1.015 114 L CA -0.996 53.941 54.840 0.162 0.000 0.821 114 L CB 2.563 44.642 42.059 0.033 0.000 1.370 114 L HN 0.352 nan 8.230 nan 0.000 0.416 115 W N 1.290 122.597 121.300 0.012 0.000 2.702 115 W HA 0.619 5.278 4.660 -0.001 0.000 0.331 115 W C -1.473 175.055 176.519 0.014 0.000 1.049 115 W CA -0.377 56.988 57.345 0.034 0.000 1.230 115 W CB 2.123 31.606 29.460 0.038 0.000 1.408 115 W HN 0.416 nan 8.180 nan 0.000 0.492 116 T N 3.629 117.880 114.554 -0.506 0.000 2.971 116 T HA 0.340 4.690 4.350 0.000 0.000 0.304 116 T C 0.890 175.317 174.700 -0.455 0.000 1.038 116 T CA 0.363 62.257 62.100 -0.343 0.000 1.007 116 T CB 1.459 70.181 68.868 -0.243 0.000 1.055 116 T HN 0.592 nan 8.240 nan 0.000 0.451 117 K N 2.829 123.136 120.400 -0.154 0.000 2.026 117 K HA 0.066 4.386 4.320 0.000 0.000 0.208 117 K C 0.688 177.334 176.600 0.076 0.000 1.048 117 K CA 1.424 57.706 56.287 -0.008 0.000 0.929 117 K CB -0.355 32.214 32.500 0.115 0.000 0.713 117 K HN 0.737 nan 8.250 nan 0.000 0.439 118 E N -0.453 119.754 120.200 0.012 0.000 2.222 118 E HA 0.363 4.713 4.350 0.000 0.000 0.267 118 E C 0.895 177.353 176.600 -0.236 0.000 0.884 118 E CA -0.557 55.835 56.400 -0.014 0.000 0.764 118 E CB 1.888 31.579 29.700 -0.015 0.000 1.169 118 E HN 0.174 nan 8.360 nan 0.000 0.413 119 L N 0.807 121.741 121.223 -0.482 0.000 2.083 119 L HA -0.167 4.173 4.340 0.000 0.000 0.209 119 L C 1.473 178.119 176.870 -0.372 0.000 1.083 119 L CA 1.748 56.211 54.840 -0.628 0.000 0.752 119 L CB -0.429 41.105 42.059 -0.875 0.000 0.899 119 L HN 0.660 nan 8.230 nan 0.000 0.433 120 E N -0.366 119.678 120.200 -0.261 0.000 2.369 120 E HA 0.435 4.785 4.350 0.000 0.000 0.255 120 E C 0.859 177.375 176.600 -0.139 0.000 1.172 120 E CA 0.186 56.475 56.400 -0.186 0.000 0.932 120 E CB 0.279 29.899 29.700 -0.133 0.000 1.040 120 E HN 0.382 nan 8.360 nan 0.000 0.454 121 G N -0.544 108.192 108.800 -0.106 0.000 3.185 121 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 121 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 121 G C 0.793 175.693 174.900 0.001 0.000 1.754 121 G CA 0.683 45.757 45.100 -0.044 0.000 1.225 121 G HN 1.048 nan 8.290 nan 0.000 0.539 122 H N 1.575 120.570 119.070 -0.125 0.000 5.156 122 H HA 0.382 4.938 4.556 0.001 0.000 0.174 122 H C 1.312 176.549 175.328 -0.150 0.000 1.325 122 H CA 1.132 57.111 56.048 -0.115 0.000 0.402 122 H CB 0.749 30.470 29.762 -0.067 0.000 1.600 122 H HN 1.244 nan 8.280 nan 0.000 0.311 123 N N -0.154 118.492 118.700 -0.089 0.000 6.033 123 N HA -0.257 4.483 4.740 0.000 0.000 0.390 123 N C 0.775 176.096 175.510 -0.316 0.000 0.990 123 N CA 1.732 54.653 53.050 -0.215 0.000 2.241 123 N CB -1.074 37.265 38.487 -0.246 0.000 0.663 123 N HN 0.356 nan 8.380 nan 0.000 0.622 124 V N -2.917 116.778 119.914 -0.364 0.000 3.099 124 V HA -0.122 3.998 4.120 0.000 0.000 0.269 124 V C 1.780 177.645 176.094 -0.381 0.000 1.150 124 V CA 2.006 64.092 62.300 -0.357 0.000 1.165 124 V CB -1.102 30.443 31.823 -0.464 0.000 0.756 124 V HN 0.542 nan 8.190 nan 0.000 0.527 125 L N -0.406 120.565 121.223 -0.419 0.000 2.298 125 L HA 0.176 4.517 4.340 0.000 0.000 0.209 125 L C 1.431 178.148 176.870 -0.254 0.000 1.084 125 L CA 0.307 54.935 54.840 -0.353 0.000 0.816 125 L CB -0.743 41.076 42.059 -0.400 0.000 0.967 125 L HN 0.228 nan 8.230 nan 0.000 0.460 126 T N -0.110 114.261 114.554 -0.305 0.000 2.939 126 T HA -0.037 4.313 4.350 0.000 0.000 0.319 126 T C 0.593 175.160 174.700 -0.222 0.000 1.082 126 T CA 0.266 62.137 62.100 -0.381 0.000 1.133 126 T CB 0.092 68.586 68.868 -0.623 0.000 1.019 126 T HN 0.398 nan 8.240 nan 0.000 0.548 127 H N -1.923 117.058 119.070 -0.147 0.000 3.415 127 H HA -0.149 4.407 4.556 -0.000 0.000 0.213 127 H C 0.016 175.310 175.328 -0.057 0.000 1.091 127 H CA 0.292 56.290 56.048 -0.083 0.000 1.182 127 H CB -1.777 27.941 29.762 -0.075 0.000 1.160 127 H HN 0.458 nan 8.280 nan 0.000 0.319 128 L N 1.578 122.799 121.223 -0.002 0.000 2.380 128 L HA 0.322 4.662 4.340 0.000 0.000 0.273 128 L C 1.662 178.515 176.870 -0.027 0.000 1.138 128 L CA 0.558 55.394 54.840 -0.006 0.000 0.832 128 L CB 0.934 42.977 42.059 -0.027 0.000 1.124 128 L HN 0.234 nan 8.230 nan 0.000 0.454 129 G N 3.383 112.166 108.800 -0.028 0.000 2.647 129 G HA2 0.221 4.181 3.960 0.000 0.000 0.271 129 G HA3 0.221 4.181 3.960 0.000 0.000 0.271 129 G C -2.401 172.436 174.900 -0.105 0.000 1.300 129 G CA -0.744 44.330 45.100 -0.044 0.000 0.997 129 G HN 0.432 nan 8.290 nan 0.000 0.533 130 P HA 0.147 nan 4.420 nan 0.000 0.272 130 P C -0.315 176.856 177.300 -0.215 0.000 1.223 130 P CA -0.321 62.664 63.100 -0.192 0.000 0.784 130 P CB 0.849 32.381 31.700 -0.281 0.000 0.923 131 E N 3.505 123.607 120.200 -0.164 0.000 2.415 131 E HA -0.004 4.346 4.350 0.000 0.000 0.263 131 E C -1.303 175.193 176.600 -0.173 0.000 0.995 131 E CA -1.276 55.028 56.400 -0.159 0.000 0.915 131 E CB 0.136 29.770 29.700 -0.109 0.000 0.951 131 E HN 0.374 nan 8.360 nan 0.000 0.449 132 P HA -0.098 nan 4.420 nan 0.000 0.221 132 P C 1.153 178.482 177.300 0.047 0.000 1.150 132 P CA 0.953 63.921 63.100 -0.221 0.000 0.800 132 P CB 0.292 31.809 31.700 -0.304 0.000 0.787 133 L N -0.339 120.868 121.223 -0.027 0.000 2.554 133 L HA 0.064 4.404 4.340 0.000 0.000 0.226 133 L C 1.572 178.442 176.870 0.000 0.000 1.137 133 L CA 0.043 54.878 54.840 -0.008 0.000 0.863 133 L CB -0.585 41.446 42.059 -0.047 0.000 0.985 133 L HN 0.022 nan 8.230 nan 0.000 0.451 134 S N -1.316 114.383 115.700 -0.002 0.000 2.617 134 S HA 0.075 4.545 4.470 0.000 0.000 0.269 134 S C 0.708 175.311 174.600 0.005 0.000 1.292 134 S CA -0.665 57.527 58.200 -0.014 0.000 1.010 134 S CB 1.211 64.386 63.200 -0.043 0.000 0.944 134 S HN 0.087 nan 8.310 nan 0.000 0.536 135 D N 0.713 121.102 120.400 -0.018 0.000 2.312 135 D HA -0.014 4.626 4.640 0.000 0.000 0.211 135 D C 0.942 177.217 176.300 -0.041 0.000 0.964 135 D CA 0.658 54.644 54.000 -0.024 0.000 0.877 135 D CB -0.291 40.493 40.800 -0.026 0.000 0.924 135 D HN 0.578 nan 8.370 nan 0.000 0.515 136 D N -0.199 120.166 120.400 -0.058 0.000 2.178 136 D HA -0.126 4.515 4.640 0.000 0.000 0.201 136 D C 0.335 176.527 176.300 -0.180 0.000 0.980 136 D CA 0.435 54.362 54.000 -0.122 0.000 0.842 136 D CB -0.094 40.617 40.800 -0.148 0.000 0.948 136 D HN 0.172 nan 8.370 nan 0.000 0.472 137 F N 2.085 121.881 119.950 -0.256 0.000 2.375 137 F HA 0.258 4.785 4.527 -0.000 0.000 0.362 137 F C -0.009 175.754 175.800 -0.062 0.000 1.129 137 F CA -0.932 56.931 58.000 -0.227 0.000 1.154 137 F CB -0.134 38.767 39.000 -0.164 0.000 1.205 137 F HN -0.144 nan 8.300 nan 0.000 0.513 138 N N 1.862 120.343 118.700 -0.366 0.000 2.902 138 N HA 0.476 5.217 4.740 0.000 0.000 0.268 138 N C 0.645 175.994 175.510 -0.267 0.000 1.450 138 N CA -0.572 52.289 53.050 -0.315 0.000 0.819 138 N CB 0.601 39.017 38.487 -0.119 0.000 1.540 138 N HN 0.306 nan 8.380 nan 0.000 0.545 139 G N -0.644 108.048 108.800 -0.180 0.000 2.422 139 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 139 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 139 G C 1.120 176.012 174.900 -0.013 0.000 1.146 139 G CA 1.190 46.229 45.100 -0.103 0.000 0.769 139 G HN 0.719 nan 8.290 nan 0.000 0.547 140 E N -0.320 119.883 120.200 0.005 0.000 2.106 140 E HA -0.126 4.224 4.350 0.000 0.000 0.192 140 E C 1.978 178.647 176.600 0.114 0.000 0.984 140 E CA 0.793 57.224 56.400 0.052 0.000 0.806 140 E CB -0.500 29.220 29.700 0.033 0.000 0.750 140 E HN 0.531 nan 8.360 nan 0.000 0.458 141 Y N 0.277 120.570 120.300 -0.012 0.000 2.114 141 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 141 Y C 1.998 177.935 175.900 0.061 0.000 1.143 141 Y CA 1.850 59.966 58.100 0.026 0.000 1.135 141 Y CB -0.589 37.881 38.460 0.017 0.000 0.980 141 Y HN 0.217 nan 8.280 nan 0.000 0.499 142 L N 0.244 121.479 121.223 0.020 0.000 2.042 142 L HA -0.258 4.082 4.340 0.000 0.000 0.210 142 L C 2.638 179.519 176.870 0.018 0.000 1.076 142 L CA 2.440 57.272 54.840 -0.014 0.000 0.749 142 L CB -1.351 40.700 42.059 -0.014 0.000 0.893 142 L HN 0.499 nan 8.230 nan 0.000 0.432 143 H N -0.842 118.208 119.070 -0.033 0.000 2.321 143 H HA -0.189 4.367 4.556 0.000 0.000 0.300 143 H C 2.184 177.500 175.328 -0.020 0.000 1.087 143 H CA 2.144 58.186 56.048 -0.009 0.000 1.319 143 H CB 0.196 29.951 29.762 -0.011 0.000 1.379 143 H HN 0.504 nan 8.280 nan 0.000 0.501 144 Q N 0.139 119.948 119.800 0.015 0.000 2.062 144 Q HA -0.166 4.174 4.340 0.000 0.000 0.209 144 Q C 2.277 178.214 176.000 -0.103 0.000 0.996 144 Q CA 1.879 57.655 55.803 -0.045 0.000 0.859 144 Q CB 0.171 28.886 28.738 -0.038 0.000 0.920 144 Q HN 0.178 nan 8.270 nan 0.000 0.415 145 K N -0.509 119.803 120.400 -0.146 0.000 2.288 145 K HA -0.030 4.290 4.320 0.000 0.000 0.201 145 K C 1.847 178.528 176.600 0.134 0.000 1.048 145 K CA 0.633 56.911 56.287 -0.015 0.000 0.956 145 K CB -0.328 32.118 32.500 -0.089 0.000 0.746 145 K HN 0.302 nan 8.250 nan 0.000 0.461 146 C N 0.240 119.580 119.300 0.067 0.000 2.495 146 C HA 0.178 4.638 4.460 0.000 0.000 0.275 146 C C 2.609 177.506 174.990 -0.156 0.000 1.392 146 C CA 0.216 59.241 59.018 0.012 0.000 1.766 146 C CB -0.698 27.071 27.740 0.049 0.000 1.933 146 C HN 0.448 nan 8.230 nan 0.000 0.519 147 A N 0.846 123.552 122.820 -0.189 0.000 1.986 147 A HA -0.245 4.075 4.320 0.000 0.000 0.220 147 A C 2.041 179.537 177.584 -0.147 0.000 1.171 147 A CA 1.732 53.655 52.037 -0.190 0.000 0.640 147 A CB -0.360 18.538 19.000 -0.170 0.000 0.811 147 A HN 0.691 nan 8.150 nan 0.000 0.451 148 K N -0.580 119.731 120.400 -0.148 0.000 2.404 148 K HA 0.081 4.401 4.320 0.000 0.000 0.194 148 K C 0.020 176.496 176.600 -0.206 0.000 1.023 148 K CA -0.058 56.142 56.287 -0.145 0.000 1.094 148 K CB 0.270 32.701 32.500 -0.115 0.000 0.841 148 K HN 0.198 nan 8.250 nan 0.000 0.523 149 K N 0.880 121.106 120.400 -0.289 0.000 2.219 149 K HA 0.099 4.419 4.320 0.000 0.000 0.258 149 K C 0.664 177.112 176.600 -0.252 0.000 1.008 149 K CA 0.200 56.251 56.287 -0.393 0.000 0.928 149 K CB 0.742 32.837 32.500 -0.675 0.000 0.983 149 K HN -0.168 nan 8.250 nan 0.000 0.484 150 K N 0.585 120.849 120.400 -0.228 0.000 2.483 150 K HA 0.106 4.426 4.320 0.000 0.000 0.206 150 K C 0.322 176.854 176.600 -0.114 0.000 1.086 150 K CA 0.120 56.322 56.287 -0.142 0.000 1.052 150 K CB 0.931 33.363 32.500 -0.112 0.000 0.904 150 K HN 0.827 nan 8.250 nan 0.000 0.557 151 T N -2.231 112.237 114.554 -0.143 0.000 2.773 151 T HA 0.708 5.058 4.350 0.000 0.000 0.278 151 T C 0.062 174.734 174.700 -0.046 0.000 1.011 151 T CA -0.916 61.140 62.100 -0.073 0.000 1.014 151 T CB 1.554 70.386 68.868 -0.061 0.000 1.293 151 T HN 0.025 nan 8.240 nan 0.000 0.554 152 A N 0.163 122.997 122.820 0.022 0.000 2.425 152 A HA 0.504 4.824 4.320 0.000 0.000 0.242 152 A C 1.277 178.883 177.584 0.036 0.000 1.077 152 A CA -0.511 51.544 52.037 0.029 0.000 0.781 152 A CB -0.449 18.583 19.000 0.053 0.000 1.020 152 A HN 0.926 nan 8.150 nan 0.000 0.494 153 I N 0.668 121.265 120.570 0.044 0.000 2.394 153 I HA -0.126 4.044 4.170 0.000 0.000 0.251 153 I C 2.055 178.234 176.117 0.102 0.000 1.136 153 I CA 1.684 63.066 61.300 0.137 0.000 1.425 153 I CB -0.237 37.832 38.000 0.114 0.000 1.079 153 I HN 0.770 nan 8.210 nan 0.000 0.425 154 K N 1.179 121.538 120.400 -0.068 0.000 2.001 154 K HA -0.062 4.258 4.320 0.000 0.000 0.208 154 K C -0.584 176.004 176.600 -0.020 0.000 1.048 154 K CA 1.797 58.025 56.287 -0.099 0.000 0.932 154 K CB -1.495 30.824 32.500 -0.303 0.000 0.715 154 K HN 0.254 nan 8.250 nan 0.000 0.437 155 P HA -0.192 nan 4.420 nan 0.000 0.220 155 P C 1.522 178.946 177.300 0.207 0.000 1.148 155 P CA 1.068 64.231 63.100 0.104 0.000 0.803 155 P CB -0.517 31.261 31.700 0.131 0.000 0.782 156 W N 0.919 122.213 121.300 -0.010 0.000 2.363 156 W HA -0.119 4.541 4.660 -0.001 0.000 0.296 156 W C 1.756 178.290 176.519 0.025 0.000 1.212 156 W CA 0.432 57.782 57.345 0.009 0.000 1.260 156 W CB -0.397 29.065 29.460 0.004 0.000 1.131 156 W HN -0.183 nan 8.180 nan 0.000 0.530 157 L N 0.453 121.681 121.223 0.008 0.000 2.191 157 L HA -0.235 4.106 4.340 0.000 0.000 0.212 157 L C 2.264 179.078 176.870 -0.093 0.000 1.103 157 L CA 1.148 55.925 54.840 -0.104 0.000 0.769 157 L CB -0.553 41.506 42.059 -0.000 0.000 0.908 157 L HN 0.028 nan 8.230 nan 0.000 0.438 158 M N -1.321 118.273 119.600 -0.010 0.000 2.561 158 M HA 0.032 4.512 4.480 0.000 0.000 0.238 158 M C 0.082 176.383 176.300 0.002 0.000 1.131 158 M CA 0.228 55.529 55.300 0.003 0.000 1.046 158 M CB -0.032 32.596 32.600 0.046 0.000 1.532 158 M HN -0.010 nan 8.290 nan 0.000 0.497 159 D N 1.030 121.418 120.400 -0.020 0.000 2.380 159 D HA 0.084 4.724 4.640 0.000 0.000 0.230 159 D C 0.417 176.663 176.300 -0.090 0.000 1.154 159 D CA 0.030 54.035 54.000 0.010 0.000 0.859 159 D CB 0.600 41.502 40.800 0.169 0.000 1.045 159 D HN 0.063 nan 8.370 nan 0.000 0.495 160 N N 3.142 121.823 118.700 -0.032 0.000 2.513 160 N HA -0.169 4.571 4.740 0.000 0.000 0.187 160 N C 1.453 176.940 175.510 -0.039 0.000 1.056 160 N CA 0.413 53.437 53.050 -0.043 0.000 0.907 160 N CB 0.099 38.595 38.487 0.014 0.000 0.954 160 N HN 0.559 nan 8.380 nan 0.000 0.445 161 K N 0.561 120.957 120.400 -0.006 0.000 2.155 161 K HA -0.075 4.245 4.320 0.000 0.000 0.203 161 K C 1.844 178.428 176.600 -0.026 0.000 1.052 161 K CA 0.542 56.854 56.287 0.040 0.000 0.948 161 K CB 0.010 32.597 32.500 0.145 0.000 0.728 161 K HN 0.073 nan 8.250 nan 0.000 0.448 162 L N 0.274 121.335 121.223 -0.270 0.000 2.068 162 L HA 0.115 4.455 4.340 0.000 0.000 0.204 162 L C 0.438 177.207 176.870 -0.168 0.000 1.076 162 L CA 1.037 55.631 54.840 -0.410 0.000 0.753 162 L CB 0.474 41.766 42.059 -1.278 0.000 0.910 162 L HN -0.025 nan 8.230 nan 0.000 0.439 163 V N -0.624 119.111 119.914 -0.298 0.000 3.177 163 V HA 0.422 4.542 4.120 0.000 0.000 0.287 163 V C -1.142 174.770 176.094 -0.303 0.000 1.465 163 V CA -0.454 61.614 62.300 -0.387 0.000 1.020 163 V CB 2.009 33.343 31.823 -0.816 0.000 1.152 163 V HN 0.121 nan 8.190 nan 0.000 0.448 164 V N 2.879 122.632 119.914 -0.269 0.000 2.973 164 V HA 1.000 5.120 4.120 0.000 0.000 0.314 164 V C 1.285 177.271 176.094 -0.179 0.000 1.066 164 V CA 0.576 62.776 62.300 -0.167 0.000 1.021 164 V CB 0.865 32.627 31.823 -0.101 0.000 1.076 164 V HN 2.598 nan 8.190 nan 0.000 0.462 165 G N 1.288 110.020 108.800 -0.113 0.000 2.267 165 G HA2 -0.199 3.761 3.960 0.000 0.000 0.257 165 G HA3 -0.199 3.761 3.960 0.000 0.000 0.257 165 G C 0.150 175.003 174.900 -0.079 0.000 0.998 165 G CA 0.084 45.121 45.100 -0.105 0.000 0.620 165 G HN 1.515 nan 8.290 nan 0.000 0.529 166 V N 2.275 122.138 119.914 -0.085 0.000 2.322 166 V HA 0.634 4.754 4.120 0.000 0.000 0.258 166 V C 1.310 177.419 176.094 0.026 0.000 1.074 166 V CA 0.189 62.482 62.300 -0.011 0.000 0.909 166 V CB 0.381 32.175 31.823 -0.048 0.000 1.090 166 V HN 0.665 nan 8.190 nan 0.000 0.486 167 G N 2.855 111.700 108.800 0.074 0.000 2.695 167 G HA2 0.135 4.095 3.960 0.000 0.000 0.213 167 G HA3 0.135 4.095 3.960 0.000 0.000 0.213 167 G C 0.857 175.768 174.900 0.018 0.000 1.406 167 G CA -0.275 44.847 45.100 0.037 0.000 1.049 167 G HN 0.499 nan 8.290 nan 0.000 0.573 168 N N -0.789 117.906 118.700 -0.008 0.000 2.120 168 N HA -0.069 4.671 4.740 0.000 0.000 0.188 168 N C 2.269 177.725 175.510 -0.091 0.000 1.024 168 N CA 1.058 54.118 53.050 0.018 0.000 0.852 168 N CB -0.205 38.335 38.487 0.087 0.000 1.003 168 N HN 0.466 nan 8.380 nan 0.000 0.424 169 I N -0.891 119.439 120.570 -0.400 0.000 2.163 169 I HA -0.255 3.915 4.170 0.000 0.000 0.240 169 I C 1.274 177.136 176.117 -0.425 0.000 1.081 169 I CA 1.053 61.914 61.300 -0.732 0.000 1.353 169 I CB -0.412 36.892 38.000 -1.160 0.000 1.054 169 I HN 0.113 nan 8.210 nan 0.000 0.407 170 Y N 0.819 121.077 120.300 -0.070 0.000 2.561 170 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 170 Y C 2.447 178.369 175.900 0.036 0.000 1.141 170 Y CA 0.516 58.610 58.100 -0.010 0.000 1.303 170 Y CB -0.827 37.597 38.460 -0.059 0.000 1.015 170 Y HN 0.098 nan 8.280 nan 0.000 0.547 171 A N -0.731 122.168 122.820 0.132 0.000 1.873 171 A HA -0.146 4.174 4.320 0.000 0.000 0.215 171 A C 2.448 180.120 177.584 0.147 0.000 1.186 171 A CA 1.899 54.008 52.037 0.120 0.000 0.616 171 A CB -0.923 18.127 19.000 0.084 0.000 0.823 171 A HN 0.324 nan 8.150 nan 0.000 0.442 172 S N -0.462 115.343 115.700 0.175 0.000 2.368 172 S HA -0.108 4.362 4.470 0.000 0.000 0.224 172 S C 1.982 176.734 174.600 0.253 0.000 1.029 172 S CA 1.228 59.572 58.200 0.240 0.000 0.988 172 S CB -0.250 63.170 63.200 0.367 0.000 0.838 172 S HN 0.545 nan 8.310 nan 0.000 0.462 173 E N 1.258 121.593 120.200 0.226 0.000 2.072 173 E HA -0.023 4.327 4.350 0.000 0.000 0.191 173 E C 2.321 179.101 176.600 0.299 0.000 0.985 173 E CA 0.785 57.341 56.400 0.260 0.000 0.801 173 E CB -0.466 29.393 29.700 0.266 0.000 0.750 173 E HN 0.361 nan 8.360 nan 0.000 0.452 174 S N 1.045 116.895 115.700 0.251 0.000 2.368 174 S HA -0.060 4.411 4.470 0.000 0.000 0.224 174 S C 2.158 176.871 174.600 0.188 0.000 1.029 174 S CA 0.653 58.978 58.200 0.209 0.000 0.988 174 S CB -0.180 63.125 63.200 0.175 0.000 0.838 174 S HN 0.164 nan 8.310 nan 0.000 0.462 175 L N 0.061 121.396 121.223 0.187 0.000 2.141 175 L HA -0.063 4.277 4.340 0.000 0.000 0.209 175 L C 2.162 179.138 176.870 0.176 0.000 1.094 175 L CA 1.012 55.943 54.840 0.152 0.000 0.763 175 L CB -0.431 41.703 42.059 0.126 0.000 0.908 175 L HN 0.264 nan 8.230 nan 0.000 0.437 176 F N 0.973 120.990 119.950 0.111 0.000 2.051 176 F HA -0.239 4.288 4.527 -0.000 0.000 0.296 176 F C 2.469 178.325 175.800 0.094 0.000 1.122 176 F CA 1.444 59.510 58.000 0.110 0.000 1.201 176 F CB -0.381 38.692 39.000 0.121 0.000 0.978 176 F HN -0.011 nan 8.300 nan 0.000 0.472 177 A N 0.081 122.991 122.820 0.149 0.000 2.024 177 A HA -0.036 4.284 4.320 0.000 0.000 0.220 177 A C 2.158 179.721 177.584 -0.035 0.000 1.164 177 A CA 1.658 53.719 52.037 0.040 0.000 0.643 177 A CB -1.440 17.661 19.000 0.169 0.000 0.806 177 A HN 0.538 nan 8.150 nan 0.000 0.451 178 A N -1.921 120.899 122.820 -0.001 0.000 2.238 178 A HA 0.439 4.759 4.320 0.000 0.000 0.210 178 A C 1.684 179.242 177.584 -0.044 0.000 1.179 178 A CA 1.056 53.089 52.037 -0.006 0.000 0.827 178 A CB -0.778 18.244 19.000 0.037 0.000 0.856 178 A HN 1.864 nan 8.150 nan 0.000 0.488 179 G N -0.306 108.429 108.800 -0.109 0.000 2.246 179 G HA2 -0.229 3.731 3.960 0.000 0.000 0.273 179 G HA3 -0.229 3.731 3.960 0.000 0.000 0.273 179 G C -0.089 174.804 174.900 -0.011 0.000 1.055 179 G CA 0.547 45.578 45.100 -0.114 0.000 0.851 179 G HN 0.506 nan 8.290 nan 0.000 0.500 180 I N 0.526 121.112 120.570 0.027 0.000 2.378 180 I HA 0.263 4.433 4.170 0.000 0.000 0.291 180 I C 0.810 176.968 176.117 0.068 0.000 0.992 180 I CA -1.191 60.144 61.300 0.059 0.000 1.154 180 I CB 1.285 39.321 38.000 0.060 0.000 1.315 180 I HN 0.154 nan 8.210 nan 0.000 0.448 181 H N 8.921 127.986 119.070 -0.010 0.000 3.107 181 H HA 0.042 4.598 4.556 0.000 0.000 0.301 181 H C -1.645 173.605 175.328 -0.130 0.000 0.981 181 H CA -0.952 55.040 56.048 -0.094 0.000 1.443 181 H CB 1.344 31.046 29.762 -0.100 0.000 1.479 181 H HN 0.379 nan 8.280 nan 0.000 0.564 182 P HA -0.099 nan 4.420 nan 0.000 0.223 182 P C 0.520 177.800 177.300 -0.035 0.000 1.151 182 P CA 0.794 63.807 63.100 -0.145 0.000 0.787 182 P CB 0.497 32.070 31.700 -0.211 0.000 0.788 183 D N -0.893 119.681 120.400 0.289 0.000 2.355 183 D HA 0.005 4.646 4.640 0.000 0.000 0.218 183 D C 0.864 177.229 176.300 0.108 0.000 1.004 183 D CA 0.316 54.478 54.000 0.269 0.000 0.880 183 D CB -0.203 40.736 40.800 0.231 0.000 0.911 183 D HN 0.065 nan 8.370 nan 0.000 0.528 184 R N 0.972 121.530 120.500 0.097 0.000 2.538 184 R HA 0.067 4.407 4.340 0.000 0.000 0.282 184 R C 0.415 176.730 176.300 0.024 0.000 1.009 184 R CA -0.103 56.015 56.100 0.030 0.000 1.063 184 R CB 0.347 30.677 30.300 0.049 0.000 0.945 184 R HN 0.156 nan 8.270 nan 0.000 0.414 185 L N 2.488 123.712 121.223 0.002 0.000 2.540 185 L HA -0.121 4.219 4.340 0.000 0.000 0.276 185 L C 1.796 178.664 176.870 -0.004 0.000 1.212 185 L CA 0.208 55.041 54.840 -0.012 0.000 0.893 185 L CB 0.528 42.569 42.059 -0.030 0.000 1.138 185 L HN 0.747 nan 8.230 nan 0.000 0.491 186 A N 2.393 125.206 122.820 -0.013 0.000 1.940 186 A HA -0.206 4.114 4.320 0.000 0.000 0.219 186 A C 2.300 179.874 177.584 -0.017 0.000 1.176 186 A CA 2.006 54.058 52.037 0.025 0.000 0.631 186 A CB -0.623 18.375 19.000 -0.003 0.000 0.814 186 A HN 0.895 nan 8.150 nan 0.000 0.446 187 S N 0.113 115.769 115.700 -0.074 0.000 2.447 187 S HA -0.112 4.358 4.470 0.000 0.000 0.233 187 S C 1.770 176.337 174.600 -0.055 0.000 1.006 187 S CA 1.457 59.601 58.200 -0.093 0.000 0.957 187 S CB -0.675 62.462 63.200 -0.104 0.000 0.773 187 S HN 0.974 nan 8.310 nan 0.000 0.507 188 S N 0.744 116.431 115.700 -0.021 0.000 2.575 188 S HA 0.333 4.803 4.470 0.000 0.000 0.215 188 S C 0.485 175.104 174.600 0.031 0.000 0.966 188 S CA -0.677 57.524 58.200 0.001 0.000 0.911 188 S CB -0.603 62.595 63.200 -0.003 0.000 0.780 188 S HN 0.483 nan 8.310 nan 0.000 0.514 189 L N 3.125 124.375 121.223 0.045 0.000 2.417 189 L HA 0.356 4.696 4.340 0.000 0.000 0.268 189 L C 0.939 177.892 176.870 0.138 0.000 1.158 189 L CA -0.570 54.319 54.840 0.082 0.000 0.819 189 L CB 0.970 43.086 42.059 0.096 0.000 1.112 189 L HN 0.373 nan 8.230 nan 0.000 0.458 190 S N 1.740 117.509 115.700 0.116 0.000 2.632 190 S HA 0.119 4.589 4.470 0.000 0.000 0.267 190 S C 0.836 175.496 174.600 0.101 0.000 1.276 190 S CA -0.743 57.525 58.200 0.114 0.000 0.998 190 S CB 1.254 64.477 63.200 0.038 0.000 0.953 190 S HN 0.557 nan 8.310 nan 0.000 0.547 191 L N 1.793 122.943 121.223 -0.121 0.000 2.081 191 L HA -0.013 4.327 4.340 0.000 0.000 0.212 191 L C 2.552 179.363 176.870 -0.099 0.000 1.080 191 L CA 2.478 57.136 54.840 -0.305 0.000 0.754 191 L CB -1.740 40.014 42.059 -0.507 0.000 0.893 191 L HN 0.948 nan 8.230 nan 0.000 0.433 192 A N -0.917 121.864 122.820 -0.065 0.000 1.898 192 A HA -0.199 4.121 4.320 0.000 0.000 0.216 192 A C 2.144 179.722 177.584 -0.010 0.000 1.181 192 A CA 1.649 53.664 52.037 -0.036 0.000 0.620 192 A CB -0.560 18.423 19.000 -0.029 0.000 0.819 192 A HN 0.615 nan 8.150 nan 0.000 0.442 193 E N -0.739 119.469 120.200 0.014 0.000 2.077 193 E HA -0.178 4.172 4.350 0.000 0.000 0.193 193 E C 2.078 178.700 176.600 0.035 0.000 0.989 193 E CA 1.259 57.676 56.400 0.029 0.000 0.800 193 E CB -0.416 29.312 29.700 0.046 0.000 0.746 193 E HN 0.668 nan 8.360 nan 0.000 0.452 194 C N 1.365 120.698 119.300 0.056 0.000 2.413 194 C HA -0.119 4.341 4.460 0.000 0.000 0.276 194 C C 2.516 177.497 174.990 -0.014 0.000 1.248 194 C CA 0.487 59.534 59.018 0.049 0.000 1.742 194 C CB -0.702 27.102 27.740 0.107 0.000 2.017 194 C HN 0.428 nan 8.230 nan 0.000 0.481 195 E N 0.185 120.370 120.200 -0.026 0.000 2.110 195 E HA -0.180 4.170 4.350 0.000 0.000 0.193 195 E C 2.019 178.594 176.600 -0.041 0.000 0.988 195 E CA 1.006 57.375 56.400 -0.052 0.000 0.804 195 E CB -0.367 29.304 29.700 -0.048 0.000 0.745 195 E HN 0.582 nan 8.360 nan 0.000 0.458 196 L N 0.694 121.906 121.223 -0.018 0.000 2.109 196 L HA -0.117 4.223 4.340 0.000 0.000 0.207 196 L C 2.307 179.181 176.870 0.006 0.000 1.086 196 L CA 0.923 55.759 54.840 -0.007 0.000 0.760 196 L CB -0.419 41.640 42.059 -0.000 0.000 0.910 196 L HN 0.090 nan 8.230 nan 0.000 0.437 197 L N -0.007 121.225 121.223 0.016 0.000 2.017 197 L HA -0.123 4.217 4.340 0.000 0.000 0.208 197 L C 2.541 179.440 176.870 0.049 0.000 1.073 197 L CA 2.167 57.035 54.840 0.047 0.000 0.745 197 L CB -1.196 40.903 42.059 0.066 0.000 0.894 197 L HN 0.279 nan 8.230 nan 0.000 0.432 198 A N -0.632 122.165 122.820 -0.038 0.000 1.908 198 A HA -0.254 4.066 4.320 0.000 0.000 0.218 198 A C 2.460 180.037 177.584 -0.011 0.000 1.181 198 A CA 1.960 53.922 52.037 -0.124 0.000 0.627 198 A CB -0.567 18.164 19.000 -0.447 0.000 0.818 198 A HN 0.497 nan 8.150 nan 0.000 0.445 199 R N -0.579 119.908 120.500 -0.021 0.000 2.073 199 R HA -0.122 4.218 4.340 0.000 0.000 0.234 199 R C 2.202 178.523 176.300 0.035 0.000 1.134 199 R CA 1.814 57.916 56.100 0.004 0.000 0.952 199 R CB -0.564 29.732 30.300 -0.006 0.000 0.850 199 R HN 0.589 nan 8.270 nan 0.000 0.433 200 V N -1.528 118.415 119.914 0.049 0.000 2.548 200 V HA -0.113 4.007 4.120 0.000 0.000 0.249 200 V C 1.981 178.127 176.094 0.086 0.000 1.055 200 V CA 1.386 63.728 62.300 0.069 0.000 1.065 200 V CB -0.581 31.288 31.823 0.076 0.000 0.681 200 V HN 0.196 nan 8.190 nan 0.000 0.462 201 I N 0.607 121.241 120.570 0.108 0.000 2.163 201 I HA -0.242 3.929 4.170 0.000 0.000 0.243 201 I C 2.811 178.962 176.117 0.058 0.000 1.085 201 I CA 2.222 63.591 61.300 0.114 0.000 1.347 201 I CB -0.347 37.777 38.000 0.206 0.000 1.044 201 I HN 0.277 nan 8.210 nan 0.000 0.408 202 K N 0.759 121.203 120.400 0.073 0.000 2.002 202 K HA -0.162 4.158 4.320 0.000 0.000 0.209 202 K C 2.273 178.868 176.600 -0.008 0.000 1.048 202 K CA 1.619 57.922 56.287 0.026 0.000 0.930 202 K CB -0.430 32.095 32.500 0.041 0.000 0.714 202 K HN 0.314 nan 8.250 nan 0.000 0.438 203 A N 1.167 123.997 122.820 0.017 0.000 1.883 203 A HA -0.158 4.163 4.320 0.000 0.000 0.217 203 A C 2.450 180.046 177.584 0.019 0.000 1.186 203 A CA 1.750 53.800 52.037 0.022 0.000 0.624 203 A CB -0.847 18.180 19.000 0.045 0.000 0.822 203 A HN 0.088 nan 8.150 nan 0.000 0.444 204 V N 0.169 120.104 119.914 0.034 0.000 2.295 204 V HA -0.257 3.863 4.120 0.000 0.000 0.246 204 V C 2.586 178.584 176.094 -0.161 0.000 1.049 204 V CA 1.981 64.305 62.300 0.040 0.000 1.024 204 V CB -0.847 31.055 31.823 0.131 0.000 0.648 204 V HN 0.570 nan 8.190 nan 0.000 0.447 205 L N -0.746 120.332 121.223 -0.242 0.000 2.017 205 L HA -0.186 4.154 4.340 0.000 0.000 0.208 205 L C 2.457 179.138 176.870 -0.314 0.000 1.073 205 L CA 1.520 56.099 54.840 -0.434 0.000 0.745 205 L CB -0.645 41.200 42.059 -0.358 0.000 0.894 205 L HN 0.285 nan 8.230 nan 0.000 0.432 206 L N -0.493 120.626 121.223 -0.173 0.000 2.083 206 L HA -0.215 4.125 4.340 0.000 0.000 0.209 206 L C 2.843 179.655 176.870 -0.098 0.000 1.083 206 L CA 0.817 55.587 54.840 -0.117 0.000 0.752 206 L CB -0.407 41.616 42.059 -0.061 0.000 0.899 206 L HN 0.220 nan 8.230 nan 0.000 0.433 207 R N -0.071 120.383 120.500 -0.076 0.000 2.070 207 R HA -0.162 4.178 4.340 0.000 0.000 0.233 207 R C 2.567 178.818 176.300 -0.082 0.000 1.137 207 R CA 2.077 58.180 56.100 0.006 0.000 0.945 207 R CB -0.942 29.446 30.300 0.147 0.000 0.845 207 R HN 0.205 nan 8.270 nan 0.000 0.430 208 S N -0.634 114.801 115.700 -0.442 0.000 2.402 208 S HA -0.023 4.447 4.470 0.000 0.000 0.229 208 S C 1.954 176.383 174.600 -0.286 0.000 1.021 208 S CA 1.115 58.880 58.200 -0.725 0.000 0.974 208 S CB -0.268 62.200 63.200 -1.219 0.000 0.800 208 S HN 0.364 nan 8.310 nan 0.000 0.484 209 I N 1.356 121.779 120.570 -0.245 0.000 2.127 209 I HA -0.198 3.972 4.170 0.000 0.000 0.241 209 I C 2.580 178.660 176.117 -0.061 0.000 1.075 209 I CA 1.877 63.093 61.300 -0.140 0.000 1.334 209 I CB -0.416 37.506 38.000 -0.131 0.000 1.040 209 I HN 0.411 nan 8.210 nan 0.000 0.405 210 E N 0.615 120.792 120.200 -0.040 0.000 2.219 210 E HA -0.255 4.095 4.350 0.000 0.000 0.198 210 E C 1.562 178.185 176.600 0.037 0.000 0.998 210 E CA 1.264 57.667 56.400 0.005 0.000 0.818 210 E CB 0.130 29.842 29.700 0.021 0.000 0.741 210 E HN 0.491 nan 8.360 nan 0.000 0.477 211 Q N -1.342 118.498 119.800 0.068 0.000 2.198 211 Q HA 0.196 4.536 4.340 0.000 0.000 0.209 211 Q C 0.749 176.808 176.000 0.098 0.000 0.848 211 Q CA 0.474 56.345 55.803 0.113 0.000 0.974 211 Q CB 1.556 30.427 28.738 0.222 0.000 1.115 211 Q HN 0.402 nan 8.270 nan 0.000 0.494 212 G N 0.608 109.438 108.800 0.050 0.000 2.141 212 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 212 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 212 G C 0.554 175.479 174.900 0.043 0.000 0.982 212 G CA 0.175 45.299 45.100 0.040 0.000 0.662 212 G HN 0.816 nan 8.290 nan 0.000 0.527 213 G N -1.876 106.944 108.800 0.033 0.000 2.782 213 G HA2 0.247 4.207 3.960 0.000 0.000 0.228 213 G HA3 0.247 4.207 3.960 0.000 0.000 0.228 213 G C -0.141 174.853 174.900 0.156 0.000 1.372 213 G CA 0.204 45.328 45.100 0.040 0.000 0.862 213 G HN 1.482 nan 8.290 nan 0.000 0.547 214 T N 0.908 115.558 114.554 0.160 0.000 2.799 214 T HA 0.599 4.949 4.350 0.000 0.000 0.286 214 T C 0.314 175.065 174.700 0.086 0.000 0.973 214 T CA 0.348 62.553 62.100 0.175 0.000 1.035 214 T CB 1.464 70.408 68.868 0.127 0.000 0.932 214 T HN 0.699 nan 8.240 nan 0.000 0.469 215 T N 4.669 119.270 114.554 0.079 0.000 2.753 215 T HA 0.511 4.861 4.350 0.000 0.000 0.297 215 T C 0.103 174.825 174.700 0.036 0.000 0.981 215 T CA -0.388 61.739 62.100 0.045 0.000 0.956 215 T CB -0.041 68.849 68.868 0.038 0.000 0.936 215 T HN 0.281 nan 8.240 nan 0.000 0.463 226 P HA 0.397 nan 4.420 nan 0.000 0.282 226 P C 0.788 178.108 177.300 0.035 0.000 1.294 226 P CA 0.314 63.428 63.100 0.023 0.000 0.852 226 P CB 0.212 31.924 31.700 0.019 0.000 1.287 227 G N -3.604 105.223 108.800 0.046 0.000 2.417 227 G HA2 0.521 4.481 3.960 0.000 0.000 0.334 227 G HA3 0.521 4.481 3.960 0.000 0.000 0.334 227 G C -0.350 174.598 174.900 0.080 0.000 1.150 227 G CA -0.154 44.988 45.100 0.070 0.000 0.923 227 G HN 0.570 nan 8.290 nan 0.000 0.485 228 Y N 0.236 120.598 120.300 0.104 0.000 2.607 228 Y HA 0.458 5.008 4.550 0.000 0.000 0.266 228 Y C 1.144 177.121 175.900 0.127 0.000 1.178 228 Y CA -0.352 57.801 58.100 0.088 0.000 1.226 228 Y CB -0.255 38.248 38.460 0.072 0.000 1.144 228 Y HN 0.622 nan 8.280 nan 0.000 0.528 229 F N 0.296 120.261 119.950 0.025 0.000 2.717 229 F HA 0.357 4.884 4.527 0.000 0.000 0.295 229 F C 2.161 177.974 175.800 0.021 0.000 1.117 229 F CA 0.757 58.779 58.000 0.037 0.000 1.361 229 F CB -0.186 38.858 39.000 0.073 0.000 1.112 229 F HN 0.201 nan 8.300 nan 0.000 0.594 230 A N 0.630 123.470 122.820 0.033 0.000 2.024 230 A HA -0.214 4.106 4.320 0.000 0.000 0.220 230 A C 2.126 179.613 177.584 -0.161 0.000 1.164 230 A CA 1.750 53.765 52.037 -0.037 0.000 0.643 230 A CB -0.694 18.312 19.000 0.010 0.000 0.806 230 A HN 0.592 nan 8.150 nan 0.000 0.451 231 Q N -0.354 119.342 119.800 -0.175 0.000 2.378 231 Q HA -0.044 4.296 4.340 0.000 0.000 0.205 231 Q C 0.740 176.587 176.000 -0.256 0.000 0.954 231 Q CA 1.330 57.030 55.803 -0.172 0.000 0.901 231 Q CB -0.310 28.361 28.738 -0.110 0.000 0.981 231 Q HN 0.770 nan 8.270 nan 0.000 0.483 232 E N 0.647 120.566 120.200 -0.469 0.000 2.474 232 E HA 0.226 4.576 4.350 0.000 0.000 0.195 232 E C -0.231 176.063 176.600 -0.510 0.000 1.039 232 E CA -0.313 55.773 56.400 -0.524 0.000 0.881 232 E CB 0.363 29.633 29.700 -0.717 0.000 0.970 232 E HN 0.273 nan 8.360 nan 0.000 0.486 233 L N 1.917 122.882 121.223 -0.429 0.000 2.410 233 L HA 0.004 4.344 4.340 0.000 0.000 0.273 233 L C 1.413 178.167 176.870 -0.193 0.000 1.152 233 L CA -0.212 54.490 54.840 -0.229 0.000 0.855 233 L CB 0.721 42.707 42.059 -0.121 0.000 1.129 233 L HN 0.090 nan 8.230 nan 0.000 0.463 234 Q N 2.750 122.440 119.800 -0.184 0.000 2.204 234 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 234 Q C 1.477 177.222 176.000 -0.426 0.000 0.946 234 Q CA 1.171 56.767 55.803 -0.345 0.000 0.859 234 Q CB 0.359 28.782 28.738 -0.524 0.000 0.946 234 Q HN 0.828 nan 8.270 nan 0.000 0.474 235 V N -4.590 115.148 119.914 -0.293 0.000 3.229 235 V HA 0.226 4.346 4.120 0.000 0.000 0.239 235 V C 0.647 176.595 176.094 -0.243 0.000 1.390 235 V CA -0.484 61.676 62.300 -0.232 0.000 1.231 235 V CB -0.603 31.148 31.823 -0.119 0.000 1.025 235 V HN 0.090 nan 8.190 nan 0.000 0.461 236 Y N 3.922 124.028 120.300 -0.323 0.000 2.721 236 Y HA 0.437 4.987 4.550 0.000 0.000 0.329 236 Y C 1.379 176.686 175.900 -0.987 0.000 1.211 236 Y CA 1.209 58.918 58.100 -0.652 0.000 1.512 236 Y CB 0.293 38.584 38.460 -0.282 0.000 1.249 236 Y HN 0.732 nan 8.280 nan 0.000 0.549 237 G N 5.487 112.678 108.800 -2.681 0.000 2.179 237 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 237 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 237 G C 0.572 175.011 174.900 -0.769 0.000 1.010 237 G CA 0.444 44.620 45.100 -1.541 0.000 0.736 237 G HN 0.736 nan 8.290 nan 0.000 0.513 238 R N -0.268 119.818 120.500 -0.690 0.000 2.700 238 R HA 0.177 4.517 4.340 0.000 0.000 0.399 238 R C 0.850 177.048 176.300 -0.170 0.000 1.115 238 R CA -0.428 55.478 56.100 -0.324 0.000 1.058 238 R CB 0.575 30.712 30.300 -0.273 0.000 1.389 238 R HN 0.385 nan 8.270 nan 0.000 0.582 239 K N 0.637 120.989 120.400 -0.080 0.000 2.511 239 K HA -0.072 4.248 4.320 0.000 0.000 0.280 239 K C 0.942 177.525 176.600 -0.027 0.000 1.008 239 K CA 1.524 57.833 56.287 0.037 0.000 1.050 239 K CB 0.286 32.857 32.500 0.118 0.000 0.889 239 K HN 0.422 nan 8.250 nan 0.000 0.484 240 G N 3.091 111.871 108.800 -0.034 0.000 2.396 240 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 240 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 240 G C -0.172 174.699 174.900 -0.048 0.000 1.069 240 G CA 0.429 45.505 45.100 -0.039 0.000 0.633 240 G HN 0.713 nan 8.290 nan 0.000 0.517 241 E N 2.790 122.951 120.200 -0.064 0.000 2.404 241 E HA 0.381 4.731 4.350 0.000 0.000 0.261 241 E C -2.132 174.429 176.600 -0.064 0.000 1.074 241 E CA -1.209 55.150 56.400 -0.068 0.000 0.917 241 E CB 0.711 30.357 29.700 -0.090 0.000 0.965 241 E HN 0.296 nan 8.360 nan 0.000 0.433 242 P HA -0.060 nan 4.420 nan 0.000 0.271 242 P C -0.157 177.115 177.300 -0.046 0.000 1.216 242 P CA -0.332 62.745 63.100 -0.037 0.000 0.771 242 P CB 0.548 32.232 31.700 -0.026 0.000 0.864 243 C N 5.431 124.716 119.300 -0.025 0.000 2.590 243 C HA 0.052 4.512 4.460 0.000 0.000 0.411 243 C C 2.248 177.240 174.990 0.003 0.000 1.420 243 C CA -0.138 58.870 59.018 -0.017 0.000 1.643 243 C CB -1.198 26.586 27.740 0.075 0.000 2.528 243 C HN 0.599 nan 8.230 nan 0.000 0.606 244 R N 3.400 123.884 120.500 -0.026 0.000 2.241 244 R HA -0.054 4.286 4.340 0.000 0.000 0.224 244 R C 1.581 177.916 176.300 0.059 0.000 1.101 244 R CA 1.103 57.203 56.100 -0.001 0.000 0.995 244 R CB -0.020 30.262 30.300 -0.030 0.000 0.870 244 R HN 0.790 nan 8.270 nan 0.000 0.463 245 V N -0.750 119.240 119.914 0.127 0.000 2.795 245 V HA -0.100 4.020 4.120 0.000 0.000 0.243 245 V C 1.790 177.943 176.094 0.099 0.000 1.069 245 V CA 1.285 63.669 62.300 0.139 0.000 1.089 245 V CB 0.812 32.772 31.823 0.229 0.000 0.756 245 V HN 0.592 nan 8.190 nan 0.000 0.471 246 C N -1.783 117.577 119.300 0.100 0.000 3.785 246 C HA 0.667 5.127 4.460 0.000 0.000 0.312 246 C C 1.910 176.930 174.990 0.049 0.000 1.566 246 C CA 0.072 59.132 59.018 0.071 0.000 1.837 246 C CB 0.290 28.079 27.740 0.082 0.000 2.826 246 C HN 0.800 nan 8.230 nan 0.000 0.667 247 G N 1.584 110.408 108.800 0.040 0.000 2.284 247 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 247 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 247 G C 0.148 175.057 174.900 0.015 0.000 0.997 247 G CA 0.760 45.871 45.100 0.019 0.000 0.621 247 G HN 0.771 nan 8.290 nan 0.000 0.534 248 T N 3.871 118.443 114.554 0.029 0.000 2.867 248 T HA 0.427 4.777 4.350 0.000 0.000 0.297 248 T C -2.078 172.621 174.700 -0.002 0.000 0.989 248 T CA -0.137 61.974 62.100 0.019 0.000 1.159 248 T CB 1.259 70.148 68.868 0.035 0.000 0.928 248 T HN 0.183 nan 8.240 nan 0.000 0.538 249 P HA 0.077 nan 4.420 nan 0.000 0.263 249 P C 0.095 177.360 177.300 -0.059 0.000 1.195 249 P CA -0.494 62.585 63.100 -0.036 0.000 0.762 249 P CB 0.198 31.878 31.700 -0.032 0.000 0.799 250 I N 3.994 124.521 120.570 -0.072 0.000 2.775 250 I HA -0.048 4.122 4.170 0.000 0.000 0.290 250 I C 0.653 176.696 176.117 -0.123 0.000 1.203 250 I CA 0.152 61.394 61.300 -0.098 0.000 1.433 250 I CB -0.299 37.650 38.000 -0.086 0.000 1.354 250 I HN 0.087 nan 8.210 nan 0.000 0.579 251 V N 6.151 125.904 119.914 -0.267 0.000 2.532 251 V HA 0.700 4.820 4.120 0.000 0.000 0.295 251 V C 0.391 176.318 176.094 -0.278 0.000 1.041 251 V CA -0.720 61.365 62.300 -0.357 0.000 0.926 251 V CB 1.634 33.044 31.823 -0.689 0.000 0.992 251 V HN 0.917 nan 8.190 nan 0.000 0.457 252 A N 3.129 125.862 122.820 -0.144 0.000 2.342 252 A HA 0.865 5.185 4.320 0.000 0.000 0.323 252 A C -0.198 177.327 177.584 -0.099 0.000 1.125 252 A CA -0.284 51.652 52.037 -0.168 0.000 0.785 252 A CB 2.003 20.904 19.000 -0.165 0.000 1.221 252 A HN 0.808 nan 8.150 nan 0.000 0.463 253 T N 0.676 115.175 114.554 -0.091 0.000 2.572 253 T HA 0.690 5.040 4.350 0.000 0.000 0.274 253 T C -1.211 173.420 174.700 -0.116 0.000 0.949 253 T CA -0.412 61.665 62.100 -0.038 0.000 1.126 253 T CB 0.991 69.915 68.868 0.095 0.000 1.478 253 T HN 0.661 nan 8.240 nan 0.000 0.492 254 K N 0.137 120.449 120.400 -0.147 0.000 2.527 254 K HA 0.544 4.864 4.320 0.000 0.000 0.260 254 K C -1.986 174.443 176.600 -0.286 0.000 0.937 254 K CA -0.719 55.491 56.287 -0.128 0.000 0.826 254 K CB 1.695 34.138 32.500 -0.096 0.000 1.359 254 K HN 0.607 nan 8.250 nan 0.000 0.434 255 H N 0.266 119.339 119.070 0.005 0.000 2.744 255 H HA 0.397 4.953 4.556 0.000 0.000 0.339 255 H C -0.392 174.953 175.328 0.029 0.000 1.004 255 H CA 0.094 56.156 56.048 0.023 0.000 1.257 255 H CB 2.049 31.834 29.762 0.038 0.000 1.552 255 H HN 0.827 nan 8.280 nan 0.000 0.522 256 A N 3.330 126.210 122.820 0.101 0.000 2.832 256 A HA -0.345 3.975 4.320 0.000 0.000 0.280 256 A C 0.972 178.587 177.584 0.052 0.000 1.464 256 A CA 1.366 53.446 52.037 0.071 0.000 0.804 256 A CB -2.186 16.867 19.000 0.089 0.000 1.020 256 A HN 0.997 nan 8.150 nan 0.000 0.563 257 Q N -3.137 116.681 119.800 0.031 0.000 2.489 257 Q HA -0.232 4.108 4.340 0.000 0.000 0.259 257 Q C 0.001 176.024 176.000 0.038 0.000 0.934 257 Q CA 1.529 57.344 55.803 0.020 0.000 1.131 257 Q CB -0.885 27.864 28.738 0.019 0.000 1.472 257 Q HN 0.869 nan 8.270 nan 0.000 0.560 258 R N 0.155 120.691 120.500 0.061 0.000 2.407 258 R HA 0.671 5.011 4.340 0.000 0.000 0.303 258 R C 0.150 176.480 176.300 0.051 0.000 0.981 258 R CA 0.076 56.224 56.100 0.079 0.000 0.905 258 R CB 1.044 31.408 30.300 0.108 0.000 1.099 258 R HN 0.226 nan 8.270 nan 0.000 0.459 259 A N 1.880 124.715 122.820 0.025 0.000 2.511 259 A HA 0.256 4.576 4.320 0.000 0.000 0.242 259 A C 0.508 177.979 177.584 -0.189 0.000 1.069 259 A CA 0.261 52.202 52.037 -0.159 0.000 0.763 259 A CB 0.010 18.893 19.000 -0.195 0.000 1.001 259 A HN 0.730 nan 8.150 nan 0.000 0.498 260 T N 0.519 114.874 114.554 -0.331 0.000 2.876 260 T HA 0.729 5.079 4.350 0.000 0.000 0.289 260 T C -0.886 173.596 174.700 -0.363 0.000 1.014 260 T CA -0.548 61.464 62.100 -0.146 0.000 0.986 260 T CB 0.610 69.577 68.868 0.166 0.000 1.021 260 T HN 0.368 nan 8.240 nan 0.000 0.458 261 F N 3.506 123.581 119.950 0.209 0.000 2.520 261 F HA 0.749 5.276 4.527 0.000 0.000 0.322 261 F C -0.393 175.551 175.800 0.240 0.000 1.103 261 F CA -0.800 57.284 58.000 0.141 0.000 0.926 261 F CB 1.785 40.800 39.000 0.026 0.000 1.154 261 F HN 0.836 nan 8.300 nan 0.000 0.453 262 Y N -0.221 120.171 120.300 0.153 0.000 2.725 262 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 262 Y C -1.564 174.401 175.900 0.107 0.000 1.242 262 Y CA -2.440 55.729 58.100 0.116 0.000 1.059 262 Y CB 0.774 39.232 38.460 -0.003 0.000 1.306 262 Y HN 0.690 nan 8.280 nan 0.000 0.454 263 C N 4.117 123.585 119.300 0.279 0.000 2.251 263 C HA 0.464 4.924 4.460 0.000 0.000 0.323 263 C C 1.555 176.699 174.990 0.256 0.000 1.241 263 C CA -0.475 58.653 59.018 0.184 0.000 1.601 263 C CB -0.570 27.399 27.740 0.381 0.000 2.251 263 C HN 1.009 nan 8.230 nan 0.000 0.488 264 R N 3.347 123.919 120.500 0.120 0.000 2.293 264 R HA -0.148 4.192 4.340 0.000 0.000 0.219 264 R C 1.548 177.982 176.300 0.224 0.000 1.091 264 R CA 1.484 57.749 56.100 0.276 0.000 1.004 264 R CB -0.148 30.260 30.300 0.180 0.000 0.865 264 R HN 0.859 nan 8.270 nan 0.000 0.469 265 Q N 0.269 120.168 119.800 0.166 0.000 2.387 265 Q HA 0.023 4.363 4.340 0.000 0.000 0.208 265 Q C 1.527 177.599 176.000 0.120 0.000 0.935 265 Q CA 0.771 56.651 55.803 0.129 0.000 0.891 265 Q CB 0.294 29.090 28.738 0.096 0.000 1.007 265 Q HN 0.459 nan 8.270 nan 0.000 0.548 266 C N 1.328 120.711 119.300 0.138 0.000 2.481 266 C HA 0.100 4.560 4.460 0.000 0.000 0.275 266 C C 0.557 175.564 174.990 0.027 0.000 1.419 266 C CA 0.119 59.166 59.018 0.049 0.000 1.773 266 C CB -0.651 27.090 27.740 0.002 0.000 1.862 266 C HN 0.415 nan 8.230 nan 0.000 0.530 267 Q N 0.189 120.072 119.800 0.139 0.000 2.340 267 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 267 Q C -0.829 175.288 176.000 0.195 0.000 1.031 267 Q CA -0.066 55.816 55.803 0.132 0.000 0.804 267 Q CB 1.952 30.785 28.738 0.158 0.000 1.286 267 Q HN 0.436 nan 8.270 nan 0.000 0.448 268 K N 0.000 120.496 120.400 0.161 0.000 2.780 268 K HA 0.000 4.320 4.320 0.000 0.000 0.191 268 K CA 0.000 56.386 56.287 0.166 0.000 0.838 268 K CB 0.000 32.557 32.500 0.095 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543