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 2fpq_1_A DATA FIRST_RESID -1 DATA SEQUENCE EFMTWPVKDF NYSDPVNDND ILYLRIPQNK LITTPVKAFM ITQNIWVIPE DATA SEQUENCE RFSSDTNPSL SKPPRPTSKY QSYYDPSYLS TDEQKDTFLK GIIKLFKRIN DATA SEQUENCE ERDIGKKLIN YLVVGSPFMG DSSTPEDTFD FTRHTTNIAV EKFENGSWKV DATA SEQUENCE TNIITPSVLI FGPLPNILDY TASLTLXXXQ SNPSFEGFGT LSILKVAPEF DATA SEQUENCE LLTFSDVXXX XXXXXXGKSI FCMDPVIALM HELTHSLHQL YGINIPSDKR DATA SEQUENCE IRPQVSEGFF SQDGPNVQFE ELYTFGGLDV EIIPQIERSQ LREKALGHYK DATA SEQUENCE DIAKRLNNIN KTIPSSWISN IDKYKKIFSE KYNFDKDNTG NFVVNIDKFN DATA SEQUENCE SLYSDLTNVM SEVVYSSQYN VKNRTHYFSR HYLPVFANIL DDNIYTIRDG DATA SEQUENCE FNLTNKGFNI ENSGQNIERN PALQKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.670 176.600 0.117 0.000 1.382 -1 E CA 0.000 56.435 56.400 0.059 0.000 0.976 -1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 0 F N 3.547 123.471 119.950 -0.043 0.000 2.556 0 F HA 0.466 4.977 4.527 -0.028 0.000 0.314 0 F C -0.208 175.560 175.800 -0.053 0.000 1.106 0 F CA -0.914 57.061 58.000 -0.042 0.000 0.911 0 F CB 1.762 40.742 39.000 -0.033 0.000 1.190 0 F HN 0.565 nan 8.300 nan 0.000 0.448 1 M N 4.876 124.305 119.600 -0.285 0.000 2.290 1 M HA 0.118 4.583 4.480 -0.026 0.000 0.356 1 M C -1.116 175.191 176.300 0.012 0.000 1.448 1 M CA 1.165 56.346 55.300 -0.197 0.000 0.993 1 M CB -0.029 32.373 32.600 -0.329 0.000 1.934 1 M HN 0.684 nan 8.290 nan 0.000 0.461 2 T N 5.190 119.711 114.554 -0.056 0.000 2.881 2 T HA 0.338 4.673 4.350 -0.026 0.000 0.291 2 T C -1.366 173.286 174.700 -0.079 0.000 0.990 2 T CA -0.445 61.675 62.100 0.034 0.000 0.976 2 T CB 0.453 69.356 68.868 0.058 0.000 0.970 2 T HN 0.667 nan 8.240 nan 0.000 0.438 3 W N 5.290 126.619 121.300 0.047 0.000 2.253 3 W HA 0.348 4.987 4.660 -0.035 0.000 0.322 3 W C -1.820 174.714 176.519 0.024 0.000 1.342 3 W CA -1.578 55.784 57.345 0.029 0.000 1.218 3 W CB 0.163 29.650 29.460 0.044 0.000 1.205 3 W HN 0.379 nan 8.180 nan 0.000 0.551 4 P HA 0.150 nan 4.420 nan 0.000 0.275 4 P C -0.919 176.441 177.300 0.101 0.000 1.228 4 P CA -0.102 63.051 63.100 0.089 0.000 0.786 4 P CB 1.308 33.021 31.700 0.021 0.000 0.927 5 V N 3.220 123.164 119.914 0.051 0.000 2.409 5 V HA 0.301 4.406 4.120 -0.026 0.000 0.291 5 V C 0.569 176.625 176.094 -0.062 0.000 1.020 5 V CA -0.694 61.613 62.300 0.012 0.000 0.848 5 V CB 1.228 33.089 31.823 0.063 0.000 0.990 5 V HN 0.514 nan 8.190 nan 0.000 0.430 6 K N 3.420 123.741 120.400 -0.132 0.000 2.205 6 K HA 0.288 4.592 4.320 -0.026 0.000 0.279 6 K C -0.423 175.932 176.600 -0.408 0.000 1.027 6 K CA -0.558 55.543 56.287 -0.310 0.000 0.932 6 K CB 0.728 32.948 32.500 -0.467 0.000 1.032 6 K HN 0.665 nan 8.250 nan 0.000 0.466 7 D N 3.323 123.481 120.400 -0.402 0.000 2.302 7 D HA 0.220 4.845 4.640 -0.026 0.000 0.248 7 D C -0.575 175.407 176.300 -0.530 0.000 1.094 7 D CA 0.362 54.173 54.000 -0.315 0.000 0.897 7 D CB 0.588 41.286 40.800 -0.169 0.000 1.200 7 D HN 0.260 nan 8.370 nan 0.000 0.429 8 F N 0.660 120.579 119.950 -0.051 0.000 2.613 8 F HA 0.253 4.761 4.527 -0.032 0.000 0.310 8 F C 0.373 176.126 175.800 -0.078 0.000 1.085 8 F CA -1.011 56.964 58.000 -0.042 0.000 0.945 8 F CB 1.527 40.477 39.000 -0.083 0.000 1.298 8 F HN 0.011 nan 8.300 nan 0.000 0.455 9 N N 1.161 119.976 118.700 0.192 0.000 2.443 9 N HA 0.098 4.822 4.740 -0.026 0.000 0.295 9 N C 0.527 176.099 175.510 0.104 0.000 1.076 9 N CA -0.492 52.627 53.050 0.116 0.000 0.919 9 N CB 1.322 39.881 38.487 0.120 0.000 1.176 9 N HN 0.722 nan 8.380 nan 0.000 0.487 10 Y N 2.571 122.846 120.300 -0.042 0.000 2.181 10 Y HA -0.289 4.238 4.550 -0.040 0.000 0.284 10 Y C 2.283 178.317 175.900 0.223 0.000 1.179 10 Y CA 2.197 60.313 58.100 0.026 0.000 1.179 10 Y CB -0.075 38.400 38.460 0.025 0.000 0.973 10 Y HN 0.627 nan 8.280 nan 0.000 0.519 11 S N -0.908 114.878 115.700 0.144 0.000 2.607 11 S HA -0.026 4.429 4.470 -0.026 0.000 0.224 11 S C 0.146 174.789 174.600 0.073 0.000 0.969 11 S CA 0.135 58.389 58.200 0.090 0.000 0.927 11 S CB -0.525 62.752 63.200 0.127 0.000 0.772 11 S HN 0.259 nan 8.310 nan 0.000 0.533 12 D N 4.384 124.860 120.400 0.127 0.000 2.414 12 D HA 0.256 4.881 4.640 -0.026 0.000 0.242 12 D C -2.193 174.142 176.300 0.058 0.000 1.129 12 D CA -1.424 52.656 54.000 0.134 0.000 0.885 12 D CB 0.618 41.565 40.800 0.244 0.000 1.198 12 D HN 0.243 nan 8.370 nan 0.000 0.437 13 P HA -0.006 nan 4.420 nan 0.000 0.271 13 P C -0.020 177.266 177.300 -0.023 0.000 1.218 13 P CA -0.506 62.603 63.100 0.015 0.000 0.780 13 P CB 0.577 32.299 31.700 0.038 0.000 0.901 14 V N 0.036 119.919 119.914 -0.051 0.000 2.901 14 V HA 0.061 4.166 4.120 -0.026 0.000 0.307 14 V C 0.886 176.980 176.094 -0.001 0.000 1.084 14 V CA 0.439 62.696 62.300 -0.072 0.000 1.184 14 V CB -0.636 31.181 31.823 -0.010 0.000 0.941 14 V HN 0.799 nan 8.190 nan 0.000 0.493 15 N N -0.782 117.919 118.700 0.002 0.000 2.116 15 N HA 0.141 4.866 4.740 -0.026 0.000 0.230 15 N C 0.258 175.794 175.510 0.043 0.000 1.326 15 N CA 0.364 53.433 53.050 0.033 0.000 0.867 15 N CB 0.137 38.651 38.487 0.045 0.000 1.174 15 N HN 0.777 nan 8.380 nan 0.000 0.506 16 D N -1.283 119.145 120.400 0.047 0.000 3.076 16 D HA -0.219 4.406 4.640 -0.026 0.000 0.218 16 D C 0.272 176.617 176.300 0.076 0.000 1.156 16 D CA 1.453 55.490 54.000 0.062 0.000 0.921 16 D CB -1.149 39.683 40.800 0.054 0.000 1.113 16 D HN 0.556 nan 8.370 nan 0.000 0.418 17 N N -0.220 118.531 118.700 0.085 0.000 3.420 17 N HA 0.035 4.759 4.740 -0.026 0.000 0.211 17 N C 0.501 176.092 175.510 0.135 0.000 1.201 17 N CA 1.282 54.392 53.050 0.100 0.000 1.134 17 N CB 0.132 38.660 38.487 0.068 0.000 1.366 17 N HN 0.066 nan 8.380 nan 0.000 0.606 18 D N -0.263 120.176 120.400 0.066 0.000 2.431 18 D HA 0.278 4.903 4.640 -0.026 0.000 0.213 18 D C -0.225 175.987 176.300 -0.148 0.000 1.130 18 D CA 0.042 54.002 54.000 -0.065 0.000 0.834 18 D CB 0.462 41.255 40.800 -0.011 0.000 0.985 18 D HN 0.388 nan 8.370 nan 0.000 0.504 19 I N 0.830 121.339 120.570 -0.102 0.000 2.500 19 I HA 0.384 4.538 4.170 -0.026 0.000 0.286 19 I C -0.950 175.026 176.117 -0.236 0.000 1.063 19 I CA -0.618 60.460 61.300 -0.369 0.000 1.062 19 I CB 1.863 39.591 38.000 -0.454 0.000 1.223 19 I HN -0.179 nan 8.210 nan 0.000 0.435 20 L N 4.943 125.994 121.223 -0.288 0.000 2.409 20 L HA 0.532 4.857 4.340 -0.026 0.000 0.255 20 L C -1.447 175.193 176.870 -0.383 0.000 1.027 20 L CA -0.947 53.781 54.840 -0.187 0.000 0.834 20 L CB 2.736 44.743 42.059 -0.086 0.000 1.426 20 L HN 0.328 nan 8.230 nan 0.000 0.411 21 Y N 1.896 122.152 120.300 -0.073 0.000 2.326 21 Y HA 0.574 5.113 4.550 -0.019 0.000 0.337 21 Y C -0.195 175.605 175.900 -0.167 0.000 1.023 21 Y CA -0.219 57.818 58.100 -0.104 0.000 1.143 21 Y CB 1.240 39.715 38.460 0.026 0.000 1.183 21 Y HN 0.186 nan 8.280 nan 0.000 0.485 22 L N 3.860 125.033 121.223 -0.085 0.000 2.362 22 L HA 0.629 4.953 4.340 -0.026 0.000 0.271 22 L C -0.486 176.314 176.870 -0.116 0.000 1.002 22 L CA -1.286 53.472 54.840 -0.138 0.000 0.818 22 L CB 2.096 44.022 42.059 -0.223 0.000 1.298 22 L HN 0.410 nan 8.230 nan 0.000 0.420 23 R N 2.327 122.766 120.500 -0.102 0.000 2.255 23 R HA 0.608 4.932 4.340 -0.026 0.000 0.326 23 R C -1.285 175.004 176.300 -0.018 0.000 0.986 23 R CA -0.116 55.932 56.100 -0.087 0.000 0.847 23 R CB 0.622 30.870 30.300 -0.087 0.000 1.111 23 R HN 0.519 nan 8.270 nan 0.000 0.452 24 I N 8.496 129.080 120.570 0.023 0.000 2.502 24 I HA 0.316 4.470 4.170 -0.026 0.000 0.276 24 I C -1.562 174.562 176.117 0.011 0.000 1.057 24 I CA -1.802 59.552 61.300 0.091 0.000 1.163 24 I CB 2.145 40.328 38.000 0.304 0.000 1.288 24 I HN 0.604 nan 8.210 nan 0.000 0.479 25 P HA -0.146 nan 4.420 nan 0.000 0.222 25 P C 1.052 178.286 177.300 -0.110 0.000 1.147 25 P CA 1.152 64.196 63.100 -0.093 0.000 0.790 25 P CB 0.320 31.937 31.700 -0.138 0.000 0.780 26 Q N -0.411 119.355 119.800 -0.057 0.000 2.226 26 Q HA -0.079 4.246 4.340 -0.026 0.000 0.204 26 Q C 1.121 176.978 176.000 -0.240 0.000 0.975 26 Q CA 0.718 56.505 55.803 -0.027 0.000 0.866 26 Q CB -0.863 27.958 28.738 0.139 0.000 0.915 26 Q HN 0.167 nan 8.270 nan 0.000 0.440 27 N N 1.028 119.473 118.700 -0.425 0.000 2.555 27 N HA 0.001 4.726 4.740 -0.026 0.000 0.244 27 N C -0.060 175.134 175.510 -0.526 0.000 1.114 27 N CA -0.007 52.482 53.050 -0.935 0.000 0.963 27 N CB 0.394 38.365 38.487 -0.861 0.000 1.276 27 N HN -0.105 nan 8.380 nan 0.000 0.510 28 K N 2.176 122.290 120.400 -0.476 0.000 2.362 28 K HA -0.074 4.231 4.320 -0.026 0.000 0.200 28 K C 1.407 177.866 176.600 -0.236 0.000 1.046 28 K CA 0.336 56.456 56.287 -0.279 0.000 0.952 28 K CB -0.108 32.264 32.500 -0.212 0.000 0.753 28 K HN 0.445 nan 8.250 nan 0.000 0.466 29 L N 0.311 121.357 121.223 -0.295 0.000 2.240 29 L HA 0.128 4.453 4.340 -0.026 0.000 0.211 29 L C 0.403 177.185 176.870 -0.146 0.000 1.106 29 L CA 1.123 55.845 54.840 -0.198 0.000 0.793 29 L CB 0.216 42.152 42.059 -0.206 0.000 0.927 29 L HN -0.044 nan 8.230 nan 0.000 0.446 30 I N -0.674 119.798 120.570 -0.165 0.000 2.418 30 I HA 0.214 4.369 4.170 -0.026 0.000 0.287 30 I C 0.450 176.504 176.117 -0.104 0.000 1.008 30 I CA -0.056 61.185 61.300 -0.098 0.000 1.104 30 I CB 1.699 39.673 38.000 -0.044 0.000 1.264 30 I HN -0.021 nan 8.210 nan 0.000 0.438 31 T N -0.352 114.151 114.554 -0.085 0.000 3.176 31 T HA 0.198 4.532 4.350 -0.026 0.000 0.263 31 T C 0.394 175.036 174.700 -0.097 0.000 1.021 31 T CA -0.257 61.792 62.100 -0.084 0.000 0.905 31 T CB -0.308 68.523 68.868 -0.062 0.000 1.057 31 T HN 0.655 nan 8.240 nan 0.000 0.558 32 T N -0.943 113.534 114.554 -0.129 0.000 2.906 32 T HA 0.690 5.024 4.350 -0.026 0.000 0.295 32 T C -3.354 171.128 174.700 -0.363 0.000 1.075 32 T CA -2.271 59.681 62.100 -0.247 0.000 1.005 32 T CB 1.550 70.323 68.868 -0.159 0.000 1.136 32 T HN -0.199 nan 8.240 nan 0.000 0.498 33 P HA 0.361 nan 4.420 nan 0.000 0.269 33 P C -0.623 176.491 177.300 -0.309 0.000 1.215 33 P CA -0.489 62.226 63.100 -0.641 0.000 0.780 33 P CB 0.476 31.431 31.700 -1.241 0.000 0.898 34 V N -0.867 119.033 119.914 -0.024 0.000 2.876 34 V HA 0.528 4.632 4.120 -0.026 0.000 0.312 34 V C -0.304 175.828 176.094 0.064 0.000 1.085 34 V CA -1.322 61.064 62.300 0.144 0.000 0.945 34 V CB 1.990 33.874 31.823 0.101 0.000 1.017 34 V HN 0.300 nan 8.190 nan 0.000 0.428 35 K N 2.018 122.387 120.400 -0.052 0.000 2.368 35 K HA 0.700 5.005 4.320 -0.026 0.000 0.282 35 K C -0.178 176.215 176.600 -0.346 0.000 1.035 35 K CA 0.398 56.320 56.287 -0.608 0.000 0.973 35 K CB 0.914 33.044 32.500 -0.616 0.000 0.957 35 K HN 1.243 nan 8.250 nan 0.000 0.474 36 A N 4.128 126.611 122.820 -0.561 0.000 2.498 36 A HA 0.727 5.032 4.320 -0.026 0.000 0.298 36 A C -1.611 175.710 177.584 -0.439 0.000 1.075 36 A CA -0.765 51.123 52.037 -0.247 0.000 0.714 36 A CB 0.772 19.724 19.000 -0.080 0.000 1.299 36 A HN 0.626 nan 8.150 nan 0.000 0.407 37 F N 0.941 120.887 119.950 -0.006 0.000 2.539 37 F HA 0.454 4.989 4.527 0.014 0.000 0.328 37 F C 0.142 175.651 175.800 -0.485 0.000 1.148 37 F CA -0.317 57.401 58.000 -0.470 0.000 0.940 37 F CB 2.300 40.837 39.000 -0.771 0.000 1.194 37 F HN 0.542 nan 8.300 nan 0.000 0.438 38 M N 6.012 125.172 119.600 -0.734 0.000 2.319 38 M HA 0.269 4.733 4.480 -0.026 0.000 0.343 38 M C 1.016 177.143 176.300 -0.287 0.000 1.364 38 M CA -0.110 54.567 55.300 -1.038 0.000 1.292 38 M CB 0.333 31.833 32.600 -1.833 0.000 1.432 38 M HN 0.869 nan 8.290 nan 0.000 0.448 39 I N 0.305 120.768 120.570 -0.179 0.000 2.617 39 I HA 0.102 4.257 4.170 -0.026 0.000 0.256 39 I C -0.047 175.983 176.117 -0.144 0.000 1.167 39 I CA 0.442 61.720 61.300 -0.036 0.000 1.469 39 I CB -0.005 37.914 38.000 -0.134 0.000 1.098 39 I HN 0.408 nan 8.210 nan 0.000 0.436 40 T N 0.290 114.702 114.554 -0.238 0.000 2.894 40 T HA 0.222 4.557 4.350 -0.026 0.000 0.309 40 T C -1.048 173.523 174.700 -0.215 0.000 1.208 40 T CA -0.510 61.507 62.100 -0.138 0.000 1.016 40 T CB 2.040 70.852 68.868 -0.093 0.000 1.192 40 T HN 0.109 nan 8.240 nan 0.000 0.491 41 Q N 2.457 122.175 119.800 -0.137 0.000 2.436 41 Q HA 0.013 4.338 4.340 -0.026 0.000 0.326 41 Q C 0.541 176.400 176.000 -0.234 0.000 1.079 41 Q CA 1.198 56.890 55.803 -0.184 0.000 1.049 41 Q CB -0.352 28.295 28.738 -0.152 0.000 1.047 41 Q HN 0.624 nan 8.270 nan 0.000 0.386 42 N N 2.249 120.873 118.700 -0.127 0.000 2.909 42 N HA -0.211 4.514 4.740 -0.026 0.000 0.242 42 N C -1.085 174.471 175.510 0.077 0.000 0.975 42 N CA 1.321 54.405 53.050 0.057 0.000 0.921 42 N CB -1.445 37.051 38.487 0.014 0.000 1.112 42 N HN 0.610 nan 8.380 nan 0.000 0.581 43 I N 0.247 120.736 120.570 -0.135 0.000 2.420 43 I HA 0.298 4.452 4.170 -0.026 0.000 0.282 43 I C -0.585 175.402 176.117 -0.216 0.000 1.019 43 I CA -0.583 60.660 61.300 -0.096 0.000 1.130 43 I CB 0.579 38.455 38.000 -0.207 0.000 1.262 43 I HN -0.078 nan 8.210 nan 0.000 0.454 44 W N 5.548 126.811 121.300 -0.062 0.000 2.573 44 W HA 0.587 5.238 4.660 -0.014 0.000 0.326 44 W C -0.559 175.935 176.519 -0.042 0.000 1.049 44 W CA -0.740 56.573 57.345 -0.054 0.000 1.220 44 W CB 1.569 30.994 29.460 -0.059 0.000 1.373 44 W HN 0.018 nan 8.180 nan 0.000 0.507 45 V N 5.331 125.365 119.914 0.201 0.000 2.427 45 V HA 0.435 4.540 4.120 -0.026 0.000 0.286 45 V C -0.052 176.184 176.094 0.237 0.000 1.034 45 V CA -0.832 61.583 62.300 0.192 0.000 0.893 45 V CB 1.098 33.004 31.823 0.138 0.000 0.982 45 V HN 0.372 nan 8.190 nan 0.000 0.452 46 I N 6.526 127.140 120.570 0.073 0.000 2.495 46 I HA 0.311 4.466 4.170 -0.026 0.000 0.277 46 I C -2.509 173.571 176.117 -0.060 0.000 1.045 46 I CA -1.760 59.473 61.300 -0.112 0.000 1.135 46 I CB 2.162 39.723 38.000 -0.731 0.000 1.241 46 I HN 0.430 nan 8.210 nan 0.000 0.469 47 P HA 0.154 nan 4.420 nan 0.000 0.241 47 P C -0.642 176.546 177.300 -0.188 0.000 1.760 47 P CA 0.356 63.397 63.100 -0.099 0.000 1.081 47 P CB 0.078 31.823 31.700 0.074 0.000 1.975 48 E N 1.395 121.519 120.200 -0.126 0.000 2.383 48 E HA 0.361 4.695 4.350 -0.026 0.000 0.275 48 E C 0.112 176.782 176.600 0.116 0.000 0.918 48 E CA -0.915 55.508 56.400 0.038 0.000 0.764 48 E CB 1.808 31.648 29.700 0.233 0.000 1.252 48 E HN 0.091 nan 8.360 nan 0.000 0.449 49 R N 0.736 121.259 120.500 0.039 0.000 2.738 49 R HA 0.410 4.735 4.340 -0.026 0.000 0.268 49 R C -0.161 176.216 176.300 0.129 0.000 1.062 49 R CA -0.089 56.052 56.100 0.069 0.000 1.158 49 R CB 0.141 30.443 30.300 0.005 0.000 1.046 49 R HN 0.479 nan 8.270 nan 0.000 0.493 50 F N -0.864 119.037 119.950 -0.082 0.000 2.578 50 F HA 0.370 4.882 4.527 -0.026 0.000 0.311 50 F C -0.741 174.973 175.800 -0.142 0.000 1.094 50 F CA -0.328 57.541 58.000 -0.219 0.000 0.923 50 F CB 2.144 40.926 39.000 -0.364 0.000 1.230 50 F HN 0.424 nan 8.300 nan 0.000 0.450 51 S N 1.809 117.226 115.700 -0.472 0.000 2.563 51 S HA 0.325 4.780 4.470 -0.026 0.000 0.279 51 S C -0.290 174.058 174.600 -0.420 0.000 1.155 51 S CA -0.044 58.036 58.200 -0.200 0.000 0.928 51 S CB 1.177 64.308 63.200 -0.115 0.000 1.107 51 S HN 0.839 nan 8.310 nan 0.000 0.462 52 S N 2.194 117.817 115.700 -0.129 0.000 2.577 52 S HA 0.281 4.735 4.470 -0.026 0.000 0.219 52 S C 0.007 174.560 174.600 -0.079 0.000 0.962 52 S CA -0.255 57.875 58.200 -0.117 0.000 0.921 52 S CB -0.316 62.931 63.200 0.078 0.000 0.789 52 S HN 0.663 nan 8.310 nan 0.000 0.497 53 D N 2.330 122.688 120.400 -0.070 0.000 2.399 53 D HA 0.280 4.904 4.640 -0.026 0.000 0.241 53 D C 1.130 177.388 176.300 -0.070 0.000 1.133 53 D CA 0.323 54.292 54.000 -0.051 0.000 0.890 53 D CB 0.994 41.773 40.800 -0.035 0.000 1.201 53 D HN 0.003 nan 8.370 nan 0.000 0.432 54 T N 0.831 115.353 114.554 -0.053 0.000 2.737 54 T HA -0.089 4.246 4.350 -0.026 0.000 0.265 54 T C 0.576 175.243 174.700 -0.056 0.000 1.038 54 T CA 0.858 62.926 62.100 -0.055 0.000 1.144 54 T CB -0.032 68.812 68.868 -0.041 0.000 0.866 54 T HN 0.291 nan 8.240 nan 0.000 0.434 55 N N 2.291 120.962 118.700 -0.049 0.000 2.976 55 N HA 0.290 5.014 4.740 -0.026 0.000 0.255 55 N C -2.854 172.627 175.510 -0.049 0.000 1.312 55 N CA -1.087 51.935 53.050 -0.047 0.000 0.897 55 N CB 1.285 39.749 38.487 -0.038 0.000 1.184 55 N HN 0.329 nan 8.380 nan 0.000 0.497 56 P HA 0.269 nan 4.420 nan 0.000 0.278 56 P C -0.417 176.854 177.300 -0.048 0.000 1.238 56 P CA -0.292 62.771 63.100 -0.061 0.000 0.794 56 P CB 1.343 32.985 31.700 -0.097 0.000 0.955 57 S N 1.258 116.938 115.700 -0.033 0.000 2.533 57 S HA 0.366 4.821 4.470 -0.026 0.000 0.271 57 S C 0.086 174.686 174.600 -0.000 0.000 1.143 57 S CA -0.736 57.449 58.200 -0.026 0.000 0.891 57 S CB 0.614 63.793 63.200 -0.035 0.000 1.105 57 S HN 0.266 nan 8.310 nan 0.000 0.468 58 L N 2.501 123.730 121.223 0.010 0.000 2.628 58 L HA 0.314 4.639 4.340 -0.026 0.000 0.229 58 L C 0.759 177.675 176.870 0.077 0.000 1.137 58 L CA -0.035 54.839 54.840 0.056 0.000 0.909 58 L CB 0.231 42.312 42.059 0.037 0.000 1.137 58 L HN 0.443 nan 8.230 nan 0.000 0.470 59 S N 0.332 116.028 115.700 -0.006 0.000 2.601 59 S HA 0.139 4.594 4.470 -0.026 0.000 0.271 59 S C 0.291 174.719 174.600 -0.287 0.000 1.305 59 S CA -0.458 57.691 58.200 -0.085 0.000 1.022 59 S CB 1.230 64.373 63.200 -0.094 0.000 0.940 59 S HN 0.128 nan 8.310 nan 0.000 0.525 60 K N 3.153 123.246 120.400 -0.512 0.000 2.472 60 K HA 0.067 4.371 4.320 -0.026 0.000 0.280 60 K C -2.179 174.088 176.600 -0.555 0.000 1.028 60 K CA -1.020 54.646 56.287 -1.036 0.000 1.045 60 K CB 0.111 32.173 32.500 -0.730 0.000 0.902 60 K HN 0.315 nan 8.250 nan 0.000 0.478 61 P HA 0.164 nan 4.420 nan 0.000 0.276 61 P C -2.555 174.631 177.300 -0.189 0.000 1.244 61 P CA -1.554 61.397 63.100 -0.250 0.000 0.801 61 P CB 0.394 31.992 31.700 -0.169 0.000 1.006 62 P HA 0.132 nan 4.420 nan 0.000 0.225 62 P C -0.085 177.173 177.300 -0.069 0.000 1.768 62 P CA 0.258 63.304 63.100 -0.091 0.000 0.943 62 P CB -0.109 31.548 31.700 -0.071 0.000 1.936 63 R N -0.727 119.730 120.500 -0.072 0.000 2.781 63 R HA 0.690 5.014 4.340 -0.026 0.000 0.269 63 R C -3.154 173.123 176.300 -0.037 0.000 1.025 63 R CA -2.336 53.737 56.100 -0.045 0.000 0.914 63 R CB -0.586 29.694 30.300 -0.034 0.000 1.236 63 R HN -0.237 nan 8.270 nan 0.000 0.465 64 P HA 0.058 nan 4.420 nan 0.000 0.264 64 P C -0.881 176.426 177.300 0.011 0.000 1.193 64 P CA 0.343 63.439 63.100 -0.007 0.000 0.763 64 P CB 0.705 32.405 31.700 0.001 0.000 0.810 65 T N -0.959 113.605 114.554 0.016 0.000 2.900 65 T HA 0.482 4.816 4.350 -0.026 0.000 0.295 65 T C -0.323 174.397 174.700 0.033 0.000 1.044 65 T CA -0.896 61.239 62.100 0.059 0.000 0.995 65 T CB 1.368 70.305 68.868 0.114 0.000 1.072 65 T HN 0.155 nan 8.240 nan 0.000 0.473 66 S N 0.627 116.353 115.700 0.044 0.000 2.528 66 S HA 0.264 4.719 4.470 -0.026 0.000 0.277 66 S C 1.562 176.123 174.600 -0.066 0.000 1.297 66 S CA -0.295 57.905 58.200 0.001 0.000 1.052 66 S CB 0.529 63.760 63.200 0.051 0.000 0.917 66 S HN 0.856 nan 8.310 nan 0.000 0.492 67 K N 3.839 124.091 120.400 -0.247 0.000 2.283 67 K HA -0.015 4.289 4.320 -0.026 0.000 0.202 67 K C 0.861 177.211 176.600 -0.416 0.000 1.048 67 K CA 1.096 57.137 56.287 -0.411 0.000 0.948 67 K CB -1.028 31.070 32.500 -0.670 0.000 0.742 67 K HN 0.896 nan 8.250 nan 0.000 0.458 68 Y N 0.590 120.922 120.300 0.054 0.000 2.498 68 Y HA 0.384 4.919 4.550 -0.027 0.000 0.259 68 Y C 1.826 177.740 175.900 0.024 0.000 1.086 68 Y CA -0.266 57.865 58.100 0.053 0.000 1.287 68 Y CB 0.325 38.818 38.460 0.054 0.000 1.146 68 Y HN 0.177 nan 8.280 nan 0.000 0.523 69 Q N 0.126 120.001 119.800 0.124 0.000 2.159 69 Q HA 0.244 4.568 4.340 -0.026 0.000 0.217 69 Q C -0.169 175.846 176.000 0.025 0.000 0.818 69 Q CA -0.157 55.666 55.803 0.034 0.000 1.008 69 Q CB 1.005 29.765 28.738 0.036 0.000 1.148 69 Q HN 0.240 nan 8.270 nan 0.000 0.491 70 S N -0.647 115.079 115.700 0.044 0.000 2.549 70 S HA 0.665 5.119 4.470 -0.026 0.000 0.280 70 S C -1.409 173.229 174.600 0.063 0.000 1.109 70 S CA -0.665 57.536 58.200 0.001 0.000 0.905 70 S CB 1.975 65.219 63.200 0.073 0.000 1.081 70 S HN 0.220 nan 8.310 nan 0.000 0.477 71 Y N 1.298 121.433 120.300 -0.274 0.000 2.442 71 Y HA 0.595 5.129 4.550 -0.026 0.000 0.330 71 Y C -2.472 173.165 175.900 -0.438 0.000 1.100 71 Y CA -0.971 57.010 58.100 -0.200 0.000 1.034 71 Y CB 1.266 39.655 38.460 -0.118 0.000 1.285 71 Y HN 0.834 nan 8.280 nan 0.000 0.440 72 Y N 4.267 124.113 120.300 -0.756 0.000 2.376 72 Y HA 0.525 5.061 4.550 -0.024 0.000 0.340 72 Y C -0.768 174.691 175.900 -0.734 0.000 0.965 72 Y CA -0.835 56.934 58.100 -0.552 0.000 1.078 72 Y CB 1.986 40.277 38.460 -0.281 0.000 1.193 72 Y HN 0.571 nan 8.280 nan 0.000 0.452 73 D N 4.194 124.415 120.400 -0.299 0.000 2.318 73 D HA 0.279 4.903 4.640 -0.026 0.000 0.233 73 D C -2.514 173.792 176.300 0.010 0.000 1.348 73 D CA -2.056 51.860 54.000 -0.140 0.000 0.983 73 D CB 1.907 42.668 40.800 -0.066 0.000 1.416 73 D HN 0.127 nan 8.370 nan 0.000 0.558 74 P HA -0.050 nan 4.420 nan 0.000 0.225 74 P C 1.092 178.413 177.300 0.035 0.000 1.148 74 P CA 0.741 63.857 63.100 0.027 0.000 0.779 74 P CB 0.273 31.978 31.700 0.008 0.000 0.780 75 S N -2.937 112.798 115.700 0.057 0.000 2.528 75 S HA -0.028 4.427 4.470 -0.026 0.000 0.219 75 S C 0.654 175.303 174.600 0.082 0.000 0.985 75 S CA -0.441 57.792 58.200 0.056 0.000 0.914 75 S CB -1.133 62.105 63.200 0.062 0.000 0.776 75 S HN 0.040 nan 8.310 nan 0.000 0.526 76 Y N 2.561 122.877 120.300 0.026 0.000 2.526 76 Y HA 0.364 4.896 4.550 -0.031 0.000 0.330 76 Y C 0.628 176.543 175.900 0.025 0.000 1.156 76 Y CA -0.972 57.164 58.100 0.060 0.000 1.419 76 Y CB 0.269 38.775 38.460 0.076 0.000 1.250 76 Y HN 0.171 nan 8.280 nan 0.000 0.540 77 L N 4.372 125.038 121.223 -0.927 0.000 3.898 77 L HA -0.288 4.037 4.340 -0.026 0.000 0.407 77 L C 1.070 177.737 176.870 -0.338 0.000 1.207 77 L CA 1.562 55.960 54.840 -0.736 0.000 0.931 77 L CB -1.948 39.578 42.059 -0.887 0.000 2.014 77 L HN 0.785 nan 8.230 nan 0.000 0.858 78 S N -3.730 111.844 115.700 -0.209 0.000 2.492 78 S HA 0.243 4.698 4.470 -0.026 0.000 0.218 78 S C 0.852 175.399 174.600 -0.088 0.000 1.016 78 S CA 0.433 58.567 58.200 -0.110 0.000 0.916 78 S CB 0.137 63.304 63.200 -0.054 0.000 0.791 78 S HN 0.785 nan 8.310 nan 0.000 0.513 79 T N -0.660 113.835 114.554 -0.099 0.000 2.925 79 T HA 0.499 4.834 4.350 -0.026 0.000 0.285 79 T C -0.002 174.628 174.700 -0.117 0.000 1.021 79 T CA -0.539 61.523 62.100 -0.063 0.000 1.042 79 T CB 1.405 70.262 68.868 -0.018 0.000 1.037 79 T HN -0.153 nan 8.240 nan 0.000 0.481 80 D N 0.746 121.105 120.400 -0.069 0.000 2.178 80 D HA -0.028 4.597 4.640 -0.026 0.000 0.201 80 D C 1.808 178.054 176.300 -0.090 0.000 0.980 80 D CA 1.068 55.002 54.000 -0.111 0.000 0.842 80 D CB -0.028 40.834 40.800 0.103 0.000 0.948 80 D HN 0.703 nan 8.370 nan 0.000 0.472 81 E N 0.547 120.740 120.200 -0.012 0.000 2.051 81 E HA -0.156 4.178 4.350 -0.026 0.000 0.192 81 E C 2.087 178.695 176.600 0.013 0.000 0.991 81 E CA 0.926 57.340 56.400 0.023 0.000 0.799 81 E CB -0.221 29.507 29.700 0.046 0.000 0.748 81 E HN 0.395 nan 8.360 nan 0.000 0.449 82 Q N 0.146 119.937 119.800 -0.014 0.000 2.167 82 Q HA -0.069 4.255 4.340 -0.026 0.000 0.202 82 Q C 1.909 177.888 176.000 -0.034 0.000 0.970 82 Q CA 1.035 56.847 55.803 0.016 0.000 0.855 82 Q CB -0.000 28.709 28.738 -0.047 0.000 0.911 82 Q HN 0.185 nan 8.270 nan 0.000 0.438 83 K N 0.403 120.681 120.400 -0.202 0.000 2.103 83 K HA -0.139 4.165 4.320 -0.026 0.000 0.204 83 K C 1.589 178.108 176.600 -0.136 0.000 1.052 83 K CA 1.307 57.400 56.287 -0.323 0.000 0.945 83 K CB -0.006 31.961 32.500 -0.888 0.000 0.722 83 K HN 0.108 nan 8.250 nan 0.000 0.443 84 D N 0.407 120.757 120.400 -0.082 0.000 2.104 84 D HA -0.133 4.492 4.640 -0.026 0.000 0.194 84 D C 1.605 177.944 176.300 0.064 0.000 0.994 84 D CA 1.486 55.521 54.000 0.058 0.000 0.830 84 D CB 0.080 40.937 40.800 0.094 0.000 0.959 84 D HN 0.014 nan 8.370 nan 0.000 0.452 85 T N -0.510 114.096 114.554 0.087 0.000 2.720 85 T HA -0.157 4.178 4.350 -0.026 0.000 0.268 85 T C 1.604 176.381 174.700 0.128 0.000 1.037 85 T CA 1.096 63.261 62.100 0.109 0.000 1.144 85 T CB -0.560 68.399 68.868 0.151 0.000 0.864 85 T HN 0.219 nan 8.240 nan 0.000 0.444 86 F N 1.592 121.569 119.950 0.045 0.000 2.075 86 F HA -0.055 4.467 4.527 -0.008 0.000 0.297 86 F C 2.045 177.860 175.800 0.024 0.000 1.113 86 F CA 0.873 58.914 58.000 0.068 0.000 1.218 86 F CB -0.598 38.440 39.000 0.064 0.000 0.984 86 F HN 0.017 nan 8.300 nan 0.000 0.472 87 L N 1.234 122.523 121.223 0.111 0.000 1.990 87 L HA -0.266 4.058 4.340 -0.026 0.000 0.213 87 L C 2.232 179.034 176.870 -0.114 0.000 1.072 87 L CA 2.062 56.865 54.840 -0.061 0.000 0.755 87 L CB -1.013 40.949 42.059 -0.162 0.000 0.889 87 L HN 0.140 nan 8.230 nan 0.000 0.432 88 K N -0.954 119.407 120.400 -0.065 0.000 2.148 88 K HA -0.060 4.245 4.320 -0.026 0.000 0.204 88 K C 1.995 178.550 176.600 -0.074 0.000 1.050 88 K CA 0.972 57.230 56.287 -0.048 0.000 0.942 88 K CB -0.591 31.901 32.500 -0.015 0.000 0.724 88 K HN 0.577 nan 8.250 nan 0.000 0.446 89 G N 1.973 110.700 108.800 -0.123 0.000 2.433 89 G HA2 -0.217 3.728 3.960 -0.026 0.000 0.216 89 G HA3 -0.217 3.728 3.960 -0.026 0.000 0.216 89 G C 1.433 176.225 174.900 -0.180 0.000 1.186 89 G CA 0.545 45.543 45.100 -0.170 0.000 0.779 89 G HN 0.045 nan 8.290 nan 0.000 0.543 90 I N 1.140 121.553 120.570 -0.261 0.000 2.226 90 I HA -0.097 4.058 4.170 -0.026 0.000 0.245 90 I C 2.845 178.998 176.117 0.060 0.000 1.100 90 I CA 0.760 61.990 61.300 -0.116 0.000 1.374 90 I CB -1.131 36.751 38.000 -0.196 0.000 1.057 90 I HN 0.178 nan 8.210 nan 0.000 0.413 91 I N 0.843 121.409 120.570 -0.007 0.000 2.118 91 I HA -0.371 3.784 4.170 -0.026 0.000 0.241 91 I C 2.690 178.851 176.117 0.072 0.000 1.070 91 I CA 1.702 63.021 61.300 0.032 0.000 1.327 91 I CB -0.428 37.568 38.000 -0.006 0.000 1.034 91 I HN 0.221 nan 8.210 nan 0.000 0.405 92 K N 1.110 121.526 120.400 0.026 0.000 2.057 92 K HA -0.171 4.134 4.320 -0.026 0.000 0.207 92 K C 2.157 178.788 176.600 0.052 0.000 1.049 92 K CA 1.390 57.697 56.287 0.032 0.000 0.931 92 K CB -0.103 32.403 32.500 0.009 0.000 0.714 92 K HN 0.255 nan 8.250 nan 0.000 0.440 93 L N -0.146 121.096 121.223 0.030 0.000 2.083 93 L HA -0.166 4.159 4.340 -0.026 0.000 0.209 93 L C 2.258 179.103 176.870 -0.041 0.000 1.083 93 L CA 1.077 55.906 54.840 -0.018 0.000 0.752 93 L CB -0.415 41.593 42.059 -0.086 0.000 0.899 93 L HN 0.150 nan 8.230 nan 0.000 0.433 94 F N 0.606 120.527 119.950 -0.048 0.000 2.146 94 F HA -0.182 4.322 4.527 -0.038 0.000 0.298 94 F C 2.501 178.296 175.800 -0.008 0.000 1.096 94 F CA 1.426 59.409 58.000 -0.029 0.000 1.275 94 F CB -0.251 38.739 39.000 -0.016 0.000 1.008 94 F HN -0.087 nan 8.300 nan 0.000 0.480 95 K N -0.346 120.146 120.400 0.154 0.000 2.097 95 K HA -0.195 4.110 4.320 -0.026 0.000 0.206 95 K C 2.173 178.801 176.600 0.046 0.000 1.049 95 K CA 1.323 57.661 56.287 0.086 0.000 0.933 95 K CB -0.205 32.329 32.500 0.056 0.000 0.717 95 K HN 0.146 nan 8.250 nan 0.000 0.442 96 R N 1.305 121.817 120.500 0.021 0.000 2.090 96 R HA -0.027 4.298 4.340 -0.026 0.000 0.228 96 R C 2.140 178.458 176.300 0.030 0.000 1.110 96 R CA 0.898 57.004 56.100 0.009 0.000 0.973 96 R CB -0.156 30.135 30.300 -0.014 0.000 0.869 96 R HN 0.093 nan 8.270 nan 0.000 0.440 97 I N 1.503 122.019 120.570 -0.090 0.000 2.151 97 I HA -0.345 3.810 4.170 -0.026 0.000 0.243 97 I C 1.494 177.653 176.117 0.069 0.000 1.080 97 I CA 1.320 62.549 61.300 -0.117 0.000 1.339 97 I CB -0.435 37.367 38.000 -0.331 0.000 1.039 97 I HN 0.269 nan 8.210 nan 0.000 0.409 98 N N 0.674 119.407 118.700 0.055 0.000 2.573 98 N HA -0.137 4.587 4.740 -0.026 0.000 0.187 98 N C 1.495 177.030 175.510 0.041 0.000 1.107 98 N CA 0.655 53.748 53.050 0.072 0.000 0.918 98 N CB -0.203 38.341 38.487 0.095 0.000 0.966 98 N HN 0.371 nan 8.380 nan 0.000 0.448 99 E N 0.239 120.472 120.200 0.054 0.000 2.333 99 E HA -0.050 4.285 4.350 -0.026 0.000 0.198 99 E C 0.193 176.716 176.600 -0.129 0.000 1.007 99 E CA 0.799 57.192 56.400 -0.011 0.000 0.845 99 E CB 0.325 30.037 29.700 0.020 0.000 0.766 99 E HN 0.242 nan 8.360 nan 0.000 0.507 100 R N 0.274 120.662 120.500 -0.187 0.000 2.750 100 R HA 0.158 4.483 4.340 -0.026 0.000 0.281 100 R C 0.365 176.495 176.300 -0.282 0.000 0.972 100 R CA -0.561 55.333 56.100 -0.343 0.000 0.912 100 R CB 0.965 30.831 30.300 -0.723 0.000 1.187 100 R HN -0.141 nan 8.270 nan 0.000 0.464 101 D N 1.318 121.472 120.400 -0.409 0.000 2.178 101 D HA -0.119 4.505 4.640 -0.026 0.000 0.201 101 D C 1.629 177.617 176.300 -0.522 0.000 0.980 101 D CA 0.921 54.482 54.000 -0.731 0.000 0.842 101 D CB 0.201 40.308 40.800 -1.155 0.000 0.948 101 D HN 0.491 nan 8.370 nan 0.000 0.472 102 I N 0.691 121.093 120.570 -0.280 0.000 2.208 102 I HA -0.210 3.944 4.170 -0.026 0.000 0.245 102 I C 2.120 178.246 176.117 0.015 0.000 1.097 102 I CA 1.647 62.907 61.300 -0.067 0.000 1.363 102 I CB -0.080 37.951 38.000 0.052 0.000 1.051 102 I HN 0.002 nan 8.210 nan 0.000 0.413 103 G N 0.280 109.094 108.800 0.023 0.000 2.403 103 G HA2 -0.208 3.737 3.960 -0.026 0.000 0.216 103 G HA3 -0.208 3.737 3.960 -0.026 0.000 0.216 103 G C 1.666 176.591 174.900 0.041 0.000 1.154 103 G CA 0.490 45.602 45.100 0.019 0.000 0.784 103 G HN 0.341 nan 8.290 nan 0.000 0.538 104 K N 0.300 120.727 120.400 0.045 0.000 2.063 104 K HA -0.099 4.205 4.320 -0.026 0.000 0.208 104 K C 2.375 179.125 176.600 0.250 0.000 1.048 104 K CA 1.387 57.776 56.287 0.169 0.000 0.928 104 K CB -0.109 32.526 32.500 0.226 0.000 0.713 104 K HN 0.261 nan 8.250 nan 0.000 0.442 105 K N 0.972 121.498 120.400 0.210 0.000 2.103 105 K HA -0.121 4.184 4.320 -0.026 0.000 0.204 105 K C 2.130 178.817 176.600 0.145 0.000 1.052 105 K CA 0.627 57.027 56.287 0.189 0.000 0.945 105 K CB -0.052 32.557 32.500 0.181 0.000 0.722 105 K HN -0.016 nan 8.250 nan 0.000 0.443 106 L N 1.688 123.019 121.223 0.180 0.000 2.012 106 L HA -0.166 4.158 4.340 -0.026 0.000 0.210 106 L C 1.871 178.843 176.870 0.170 0.000 1.073 106 L CA 1.692 56.651 54.840 0.199 0.000 0.748 106 L CB -0.402 41.689 42.059 0.052 0.000 0.891 106 L HN 0.244 nan 8.230 nan 0.000 0.431 107 I N -0.326 120.321 120.570 0.128 0.000 2.179 107 I HA -0.325 3.829 4.170 -0.026 0.000 0.242 107 I C 2.313 178.454 176.117 0.040 0.000 1.088 107 I CA 1.698 63.072 61.300 0.124 0.000 1.357 107 I CB -0.458 37.658 38.000 0.194 0.000 1.051 107 I HN 0.455 nan 8.210 nan 0.000 0.409 108 N N 0.296 119.072 118.700 0.126 0.000 2.069 108 N HA -0.259 4.466 4.740 -0.026 0.000 0.191 108 N C 1.949 177.497 175.510 0.062 0.000 1.031 108 N CA 1.681 54.784 53.050 0.089 0.000 0.852 108 N CB -0.233 38.403 38.487 0.248 0.000 1.018 108 N HN 0.195 nan 8.380 nan 0.000 0.423 109 Y N 0.651 121.011 120.300 0.100 0.000 2.165 109 Y HA -0.121 4.412 4.550 -0.027 0.000 0.286 109 Y C 2.029 178.050 175.900 0.201 0.000 1.155 109 Y CA 1.086 59.267 58.100 0.134 0.000 1.164 109 Y CB -0.501 37.972 38.460 0.021 0.000 0.978 109 Y HN 0.138 nan 8.280 nan 0.000 0.513 110 L N -1.739 119.641 121.223 0.263 0.000 2.093 110 L HA -0.176 4.149 4.340 -0.026 0.000 0.208 110 L C 2.260 179.146 176.870 0.026 0.000 1.085 110 L CA 0.670 55.613 54.840 0.170 0.000 0.755 110 L CB -0.809 41.330 42.059 0.133 0.000 0.904 110 L HN 0.021 nan 8.230 nan 0.000 0.435 111 V N -0.079 119.743 119.914 -0.154 0.000 2.307 111 V HA -0.193 3.911 4.120 -0.026 0.000 0.245 111 V C 2.301 178.275 176.094 -0.201 0.000 1.045 111 V CA 1.800 63.881 62.300 -0.364 0.000 1.024 111 V CB -0.163 31.033 31.823 -1.046 0.000 0.651 111 V HN 0.465 nan 8.190 nan 0.000 0.449 112 V N -1.039 118.824 119.914 -0.084 0.000 3.541 112 V HA 0.286 4.391 4.120 -0.026 0.000 0.267 112 V C 1.749 177.840 176.094 -0.005 0.000 1.213 112 V CA 1.217 63.511 62.300 -0.011 0.000 1.149 112 V CB -0.624 31.241 31.823 0.070 0.000 0.822 112 V HN 0.392 nan 8.190 nan 0.000 0.462 113 G N 0.615 109.421 108.800 0.010 0.000 3.332 113 G HA2 0.133 4.078 3.960 -0.026 0.000 0.242 113 G HA3 0.133 4.078 3.960 -0.026 0.000 0.242 113 G C 0.482 175.263 174.900 -0.199 0.000 1.276 113 G CA 0.190 45.150 45.100 -0.234 0.000 0.988 113 G HN 0.469 nan 8.290 nan 0.000 0.517 114 S N 2.188 117.870 115.700 -0.029 0.000 2.573 114 S HA 0.116 4.571 4.470 -0.026 0.000 0.297 114 S C -1.805 172.931 174.600 0.228 0.000 1.280 114 S CA -0.416 57.851 58.200 0.111 0.000 1.061 114 S CB 1.006 64.295 63.200 0.149 0.000 0.812 114 S HN 0.308 nan 8.310 nan 0.000 0.500 115 P HA 0.083 nan 4.420 nan 0.000 0.269 115 P C -0.150 177.329 177.300 0.297 0.000 1.209 115 P CA -0.380 62.851 63.100 0.218 0.000 0.776 115 P CB 0.328 32.127 31.700 0.165 0.000 0.876 116 F N 2.764 122.715 119.950 0.001 0.000 2.553 116 F HA 0.056 4.567 4.527 -0.026 0.000 0.356 116 F C 1.237 176.943 175.800 -0.157 0.000 1.142 116 F CA 0.131 57.926 58.000 -0.341 0.000 1.322 116 F CB 0.416 39.302 39.000 -0.189 0.000 1.126 116 F HN 0.166 nan 8.300 nan 0.000 0.599 117 M N 5.774 124.929 119.600 -0.741 0.000 3.436 117 M HA 0.303 4.767 4.480 -0.026 0.000 0.240 117 M C 0.174 176.218 176.300 -0.427 0.000 1.469 117 M CA 0.078 55.015 55.300 -0.604 0.000 1.622 117 M CB -1.301 30.722 32.600 -0.962 0.000 1.098 117 M HN 0.708 nan 8.290 nan 0.000 0.568 118 G N 1.704 110.426 108.800 -0.131 0.000 2.337 118 G HA2 0.293 4.238 3.960 -0.026 0.000 0.310 118 G HA3 0.293 4.238 3.960 -0.026 0.000 0.310 118 G C -1.754 172.911 174.900 -0.391 0.000 1.534 118 G CA -0.805 44.254 45.100 -0.068 0.000 0.982 118 G HN 0.508 nan 8.290 nan 0.000 0.672 119 D N -2.115 117.910 120.400 -0.625 0.000 2.781 119 D HA 0.599 5.224 4.640 -0.026 0.000 0.295 119 D C 1.609 177.449 176.300 -0.767 0.000 1.143 119 D CA 0.442 53.770 54.000 -1.120 0.000 1.076 119 D CB 0.583 41.086 40.800 -0.495 0.000 1.444 119 D HN 0.979 nan 8.370 nan 0.000 0.567 120 S N -0.774 114.689 115.700 -0.394 0.000 2.447 120 S HA -0.096 4.359 4.470 -0.026 0.000 0.233 120 S C 1.580 176.151 174.600 -0.048 0.000 1.006 120 S CA 1.183 59.365 58.200 -0.030 0.000 0.957 120 S CB -0.524 62.749 63.200 0.121 0.000 0.773 120 S HN 0.361 nan 8.310 nan 0.000 0.507 121 S N 1.216 116.862 115.700 -0.090 0.000 2.527 121 S HA 0.120 4.574 4.470 -0.026 0.000 0.222 121 S C 0.533 175.092 174.600 -0.067 0.000 0.985 121 S CA 0.185 58.350 58.200 -0.059 0.000 0.921 121 S CB -0.263 62.907 63.200 -0.051 0.000 0.772 121 S HN 0.634 nan 8.310 nan 0.000 0.529 122 T N 4.725 119.217 114.554 -0.103 0.000 2.853 122 T HA 0.195 4.530 4.350 -0.026 0.000 0.298 122 T C -2.459 172.218 174.700 -0.039 0.000 0.978 122 T CA -0.918 61.135 62.100 -0.079 0.000 1.152 122 T CB 0.570 69.381 68.868 -0.096 0.000 0.914 122 T HN 0.074 nan 8.240 nan 0.000 0.539 123 P HA 0.106 nan 4.420 nan 0.000 0.267 123 P C 0.799 178.094 177.300 -0.008 0.000 1.200 123 P CA -0.152 62.938 63.100 -0.017 0.000 0.772 123 P CB 0.606 32.294 31.700 -0.019 0.000 0.855 124 E N 2.003 122.202 120.200 -0.001 0.000 2.160 124 E HA -0.235 4.099 4.350 -0.026 0.000 0.195 124 E C 0.933 177.524 176.600 -0.015 0.000 0.991 124 E CA 1.651 58.054 56.400 0.005 0.000 0.810 124 E CB -0.294 29.406 29.700 0.000 0.000 0.742 124 E HN 0.494 nan 8.360 nan 0.000 0.466 125 D N -1.197 119.188 120.400 -0.026 0.000 2.319 125 D HA -0.006 4.618 4.640 -0.026 0.000 0.230 125 D C -0.363 175.894 176.300 -0.072 0.000 1.094 125 D CA 0.130 54.104 54.000 -0.043 0.000 0.856 125 D CB 0.110 40.897 40.800 -0.021 0.000 0.915 125 D HN -0.132 nan 8.370 nan 0.000 0.517 126 T N 0.326 114.832 114.554 -0.080 0.000 2.861 126 T HA 0.385 4.719 4.350 -0.026 0.000 0.287 126 T C -0.991 173.646 174.700 -0.105 0.000 1.003 126 T CA -0.602 61.452 62.100 -0.077 0.000 0.977 126 T CB 1.042 69.883 68.868 -0.045 0.000 0.996 126 T HN -0.155 nan 8.240 nan 0.000 0.448 127 F N 2.610 122.439 119.950 -0.203 0.000 2.410 127 F HA 0.385 4.897 4.527 -0.024 0.000 0.349 127 F C 0.642 176.051 175.800 -0.650 0.000 1.117 127 F CA -1.366 56.322 58.000 -0.521 0.000 1.104 127 F CB 1.003 39.548 39.000 -0.757 0.000 1.122 127 F HN 0.395 nan 8.300 nan 0.000 0.483 128 D N 3.356 123.509 120.400 -0.412 0.000 2.373 128 D HA 0.180 4.805 4.640 -0.026 0.000 0.227 128 D C -0.037 175.953 176.300 -0.517 0.000 1.091 128 D CA -0.257 53.507 54.000 -0.393 0.000 0.840 128 D CB 0.446 41.108 40.800 -0.230 0.000 1.060 128 D HN 0.251 nan 8.370 nan 0.000 0.502 129 F N 1.350 121.144 119.950 -0.260 0.000 2.732 129 F HA 0.068 4.579 4.527 -0.026 0.000 0.303 129 F C 2.202 177.796 175.800 -0.344 0.000 1.110 129 F CA 0.185 57.991 58.000 -0.323 0.000 1.355 129 F CB 0.131 38.915 39.000 -0.360 0.000 1.081 129 F HN 0.368 nan 8.300 nan 0.000 0.565 130 T N -3.087 111.349 114.554 -0.197 0.000 3.054 130 T HA 0.281 4.616 4.350 -0.026 0.000 0.255 130 T C 0.732 175.281 174.700 -0.252 0.000 1.035 130 T CA -0.335 61.623 62.100 -0.237 0.000 0.941 130 T CB -0.020 68.706 68.868 -0.236 0.000 1.026 130 T HN -0.003 nan 8.240 nan 0.000 0.533 131 R N 0.715 121.093 120.500 -0.203 0.000 2.457 131 R HA 0.413 4.738 4.340 -0.026 0.000 0.284 131 R C 0.756 176.944 176.300 -0.186 0.000 1.024 131 R CA -0.762 55.233 56.100 -0.175 0.000 1.025 131 R CB 0.531 30.772 30.300 -0.098 0.000 1.063 131 R HN 0.271 nan 8.270 nan 0.000 0.493 132 H N 0.701 119.762 119.070 -0.016 0.000 2.555 132 H HA -0.061 4.479 4.556 -0.026 0.000 0.269 132 H C 1.499 176.838 175.328 0.019 0.000 0.988 132 H CA 1.530 57.579 56.048 0.001 0.000 1.178 132 H CB 0.242 30.005 29.762 0.001 0.000 1.373 132 H HN 0.707 nan 8.280 nan 0.000 0.588 133 T N -1.480 113.136 114.554 0.103 0.000 2.962 133 T HA -0.109 4.225 4.350 -0.026 0.000 0.270 133 T C 1.998 176.748 174.700 0.083 0.000 1.088 133 T CA 1.520 63.673 62.100 0.089 0.000 1.127 133 T CB -0.258 68.653 68.868 0.071 0.000 0.883 133 T HN 0.441 nan 8.240 nan 0.000 0.493 134 T N -2.108 112.479 114.554 0.054 0.000 2.955 134 T HA 0.281 4.615 4.350 -0.026 0.000 0.251 134 T C 0.415 175.146 174.700 0.051 0.000 1.002 134 T CA -0.564 61.575 62.100 0.065 0.000 0.970 134 T CB 0.036 68.936 68.868 0.053 0.000 1.091 134 T HN 0.191 nan 8.240 nan 0.000 0.495 135 N N 1.492 120.200 118.700 0.013 0.000 2.362 135 N HA 0.566 5.291 4.740 -0.026 0.000 0.298 135 N C -1.278 174.245 175.510 0.021 0.000 1.048 135 N CA -0.712 52.334 53.050 -0.007 0.000 0.858 135 N CB 1.582 40.021 38.487 -0.080 0.000 1.218 135 N HN 0.193 nan 8.380 nan 0.000 0.488 136 I N 0.900 121.464 120.570 -0.009 0.000 2.509 136 I HA 0.425 4.580 4.170 -0.026 0.000 0.293 136 I C 0.271 176.361 176.117 -0.044 0.000 1.020 136 I CA -1.100 60.190 61.300 -0.017 0.000 1.088 136 I CB 1.355 39.297 38.000 -0.097 0.000 1.267 136 I HN 0.443 nan 8.210 nan 0.000 0.430 137 A N 6.344 129.157 122.820 -0.010 0.000 2.401 137 A HA 0.545 4.850 4.320 -0.026 0.000 0.259 137 A C -0.227 177.328 177.584 -0.049 0.000 1.103 137 A CA -0.318 51.711 52.037 -0.012 0.000 0.789 137 A CB 0.427 19.441 19.000 0.022 0.000 1.035 137 A HN 0.452 nan 8.150 nan 0.000 0.491 138 V N 3.611 123.506 119.914 -0.030 0.000 2.407 138 V HA 0.331 4.436 4.120 -0.026 0.000 0.278 138 V C 0.217 176.344 176.094 0.054 0.000 1.037 138 V CA -0.301 61.990 62.300 -0.016 0.000 0.900 138 V CB 0.999 32.813 31.823 -0.016 0.000 0.983 138 V HN 0.977 nan 8.190 nan 0.000 0.459 139 E N 3.871 124.133 120.200 0.103 0.000 2.299 139 E HA 0.617 4.952 4.350 -0.026 0.000 0.265 139 E C -0.973 175.865 176.600 0.395 0.000 0.911 139 E CA -0.993 55.534 56.400 0.212 0.000 0.789 139 E CB 3.166 32.945 29.700 0.132 0.000 1.246 139 E HN 0.751 nan 8.360 nan 0.000 0.427 140 K N 0.783 121.443 120.400 0.433 0.000 2.426 140 K HA 0.439 4.744 4.320 -0.026 0.000 0.251 140 K C -1.428 175.318 176.600 0.244 0.000 0.941 140 K CA -0.738 55.768 56.287 0.365 0.000 0.808 140 K CB 1.377 33.984 32.500 0.178 0.000 1.265 140 K HN 0.359 nan 8.250 nan 0.000 0.432 141 F N 2.326 122.064 119.950 -0.352 0.000 2.371 141 F HA 0.282 4.794 4.527 -0.024 0.000 0.363 141 F C -0.507 175.078 175.800 -0.359 0.000 1.122 141 F CA -0.187 57.363 58.000 -0.749 0.000 1.129 141 F CB 0.977 39.087 39.000 -1.483 0.000 1.173 141 F HN 0.723 nan 8.300 nan 0.000 0.489 142 E N 5.411 125.312 120.200 -0.498 0.000 2.224 142 E HA 0.222 4.557 4.350 -0.026 0.000 0.265 142 E C -0.434 175.919 176.600 -0.411 0.000 0.878 142 E CA -0.607 55.601 56.400 -0.320 0.000 0.759 142 E CB 0.798 30.398 29.700 -0.165 0.000 1.164 142 E HN 0.672 nan 8.360 nan 0.000 0.414 143 N N 3.176 121.689 118.700 -0.312 0.000 2.716 143 N HA -0.244 4.481 4.740 -0.026 0.000 0.250 143 N C 0.552 175.833 175.510 -0.382 0.000 1.033 143 N CA 1.553 54.443 53.050 -0.266 0.000 0.727 143 N CB -1.279 37.101 38.487 -0.178 0.000 0.950 143 N HN 0.970 nan 8.380 nan 0.000 0.541 144 G N -2.143 106.274 108.800 -0.638 0.000 2.175 144 G HA2 -0.261 3.684 3.960 -0.026 0.000 0.244 144 G HA3 -0.261 3.684 3.960 -0.026 0.000 0.244 144 G C 0.005 174.325 174.900 -0.968 0.000 0.982 144 G CA 0.942 45.639 45.100 -0.672 0.000 0.641 144 G HN 1.507 nan 8.290 nan 0.000 0.527 145 S N -1.567 113.417 115.700 -1.194 0.000 2.607 145 S HA 0.693 5.147 4.470 -0.026 0.000 0.273 145 S C -0.772 173.442 174.600 -0.644 0.000 1.148 145 S CA -0.962 56.800 58.200 -0.730 0.000 0.833 145 S CB 1.404 64.456 63.200 -0.246 0.000 1.130 145 S HN 0.611 nan 8.310 nan 0.000 0.470 146 W N 1.755 123.020 121.300 -0.058 0.000 2.315 146 W HA 0.559 5.202 4.660 -0.028 0.000 0.316 146 W C 0.430 176.946 176.519 -0.004 0.000 1.211 146 W CA -0.168 57.216 57.345 0.065 0.000 1.201 146 W CB 1.474 31.020 29.460 0.144 0.000 1.184 146 W HN 0.885 nan 8.180 nan 0.000 0.544 147 K N 0.321 120.899 120.400 0.296 0.000 2.502 147 K HA 0.675 4.979 4.320 -0.026 0.000 0.257 147 K C -1.169 175.532 176.600 0.169 0.000 0.938 147 K CA -1.145 55.243 56.287 0.169 0.000 0.819 147 K CB 0.843 33.389 32.500 0.077 0.000 1.333 147 K HN 0.269 nan 8.250 nan 0.000 0.434 148 V N 2.517 122.499 119.914 0.113 0.000 2.572 148 V HA 0.237 4.342 4.120 -0.026 0.000 0.291 148 V C 1.533 177.675 176.094 0.079 0.000 1.039 148 V CA 0.844 63.197 62.300 0.089 0.000 1.055 148 V CB 0.718 32.579 31.823 0.064 0.000 0.969 148 V HN 1.214 nan 8.190 nan 0.000 0.482 149 T N 0.274 114.876 114.554 0.080 0.000 2.955 149 T HA 0.273 4.607 4.350 -0.026 0.000 0.251 149 T C 0.560 175.297 174.700 0.061 0.000 1.002 149 T CA -0.042 62.100 62.100 0.070 0.000 0.970 149 T CB 0.332 69.246 68.868 0.078 0.000 1.091 149 T HN 0.525 nan 8.240 nan 0.000 0.495 150 N N 0.262 118.997 118.700 0.057 0.000 3.339 150 N HA 0.466 5.191 4.740 -0.026 0.000 0.275 150 N C -2.081 173.454 175.510 0.042 0.000 1.514 150 N CA -0.699 52.384 53.050 0.055 0.000 0.879 150 N CB 1.672 40.187 38.487 0.046 0.000 1.557 150 N HN 0.437 nan 8.380 nan 0.000 0.524 151 I N -0.973 119.626 120.570 0.048 0.000 2.785 151 I HA 0.680 4.834 4.170 -0.026 0.000 0.302 151 I C -0.141 175.981 176.117 0.008 0.000 1.069 151 I CA -1.033 60.280 61.300 0.021 0.000 1.045 151 I CB 2.026 40.050 38.000 0.040 0.000 1.236 151 I HN 0.498 nan 8.210 nan 0.000 0.429 152 I N 0.589 121.131 120.570 -0.048 0.000 2.750 152 I HA 0.698 4.853 4.170 -0.026 0.000 0.308 152 I C -0.041 176.078 176.117 0.003 0.000 1.016 152 I CA -0.521 60.758 61.300 -0.035 0.000 1.098 152 I CB 2.214 40.102 38.000 -0.187 0.000 1.279 152 I HN 0.733 nan 8.210 nan 0.000 0.454 153 T N 1.073 115.670 114.554 0.072 0.000 3.332 153 T HA 0.510 4.845 4.350 -0.026 0.000 0.385 153 T C -2.252 172.525 174.700 0.128 0.000 1.695 153 T CA -1.471 60.690 62.100 0.102 0.000 1.397 153 T CB -0.003 68.959 68.868 0.156 0.000 1.100 153 T HN 0.544 nan 8.240 nan 0.000 0.669 154 P HA 0.413 nan 4.420 nan 0.000 0.276 154 P C 0.439 177.832 177.300 0.155 0.000 1.261 154 P CA -0.498 62.714 63.100 0.187 0.000 0.800 154 P CB 1.451 33.235 31.700 0.141 0.000 1.066 155 S N -0.975 114.823 115.700 0.164 0.000 2.452 155 S HA 0.152 4.606 4.470 -0.026 0.000 0.225 155 S C 0.602 175.293 174.600 0.151 0.000 1.057 155 S CA 0.297 58.575 58.200 0.130 0.000 0.949 155 S CB 0.144 63.397 63.200 0.088 0.000 0.836 155 S HN 0.332 nan 8.310 nan 0.000 0.518 156 V N 2.478 122.500 119.914 0.180 0.000 2.686 156 V HA 0.460 4.565 4.120 -0.026 0.000 0.306 156 V C -1.139 175.087 176.094 0.220 0.000 1.065 156 V CA -0.618 61.794 62.300 0.188 0.000 0.894 156 V CB 1.864 33.800 31.823 0.189 0.000 1.004 156 V HN 0.239 nan 8.190 nan 0.000 0.424 157 L N 5.403 126.749 121.223 0.206 0.000 2.296 157 L HA 0.625 4.949 4.340 -0.026 0.000 0.286 157 L C -0.698 176.299 176.870 0.211 0.000 1.023 157 L CA -0.481 54.476 54.840 0.195 0.000 0.812 157 L CB 1.834 44.018 42.059 0.207 0.000 1.223 157 L HN 0.515 nan 8.230 nan 0.000 0.421 158 I N 3.244 123.914 120.570 0.166 0.000 2.371 158 I HA 0.289 4.444 4.170 -0.026 0.000 0.282 158 I C -0.322 175.928 176.117 0.222 0.000 1.031 158 I CA -0.227 61.216 61.300 0.239 0.000 1.180 158 I CB 0.666 38.818 38.000 0.253 0.000 1.336 158 I HN 0.372 nan 8.210 nan 0.000 0.467 159 F N 2.978 123.057 119.950 0.215 0.000 2.368 159 F HA 0.540 5.056 4.527 -0.019 0.000 0.315 159 F C 1.513 177.426 175.800 0.187 0.000 1.145 159 F CA 0.139 58.242 58.000 0.171 0.000 1.095 159 F CB 0.821 39.890 39.000 0.115 0.000 1.286 159 F HN 0.385 nan 8.300 nan 0.000 0.530 160 G N 0.475 109.304 108.800 0.048 0.000 2.553 160 G HA2 0.387 4.331 3.960 -0.026 0.000 0.278 160 G HA3 0.387 4.331 3.960 -0.026 0.000 0.278 160 G C -2.648 172.345 174.900 0.154 0.000 1.349 160 G CA -1.099 43.893 45.100 -0.179 0.000 1.037 160 G HN 0.345 nan 8.290 nan 0.000 0.508 161 P HA 0.228 nan 4.420 nan 0.000 0.276 161 P C 0.252 177.627 177.300 0.125 0.000 1.252 161 P CA -0.474 62.721 63.100 0.157 0.000 0.802 161 P CB 1.086 32.863 31.700 0.128 0.000 1.035 162 L N 1.738 123.019 121.223 0.097 0.000 2.456 162 L HA 0.043 4.368 4.340 -0.026 0.000 0.246 162 L C -0.884 176.005 176.870 0.031 0.000 1.238 162 L CA -1.312 53.580 54.840 0.087 0.000 0.826 162 L CB -0.801 41.294 42.059 0.062 0.000 1.150 162 L HN 0.280 nan 8.230 nan 0.000 0.514 163 P HA -0.158 nan 4.420 nan 0.000 0.216 163 P C 0.046 177.233 177.300 -0.189 0.000 1.153 163 P CA 1.219 64.366 63.100 0.078 0.000 0.858 163 P CB -0.014 31.815 31.700 0.216 0.000 0.789 164 N N 0.049 118.572 118.700 -0.294 0.000 2.415 164 N HA 0.063 4.787 4.740 -0.026 0.000 0.250 164 N C 0.849 176.178 175.510 -0.303 0.000 1.127 164 N CA 0.089 52.778 53.050 -0.602 0.000 0.945 164 N CB -0.485 37.810 38.487 -0.321 0.000 1.196 164 N HN -0.049 nan 8.380 nan 0.000 0.499 165 I N 2.844 123.212 120.570 -0.337 0.000 2.756 165 I HA -0.194 3.960 4.170 -0.026 0.000 0.262 165 I C 1.503 177.567 176.117 -0.088 0.000 1.225 165 I CA 0.757 61.927 61.300 -0.218 0.000 1.472 165 I CB 0.128 37.879 38.000 -0.416 0.000 1.094 165 I HN 0.532 nan 8.210 nan 0.000 0.454 166 L N -0.234 120.957 121.223 -0.054 0.000 2.558 166 L HA 0.002 4.326 4.340 -0.026 0.000 0.225 166 L C 0.692 177.623 176.870 0.102 0.000 1.128 166 L CA 0.189 55.064 54.840 0.058 0.000 0.868 166 L CB -0.219 41.867 42.059 0.045 0.000 1.006 166 L HN 0.084 nan 8.230 nan 0.000 0.454 167 D N 0.840 121.254 120.400 0.023 0.000 2.713 167 D HA -0.003 4.621 4.640 -0.026 0.000 0.229 167 D C -0.079 176.224 176.300 0.005 0.000 1.136 167 D CA -0.610 53.377 54.000 -0.022 0.000 1.010 167 D CB -0.411 40.362 40.800 -0.045 0.000 1.084 167 D HN 0.200 nan 8.370 nan 0.000 0.495 168 Y N 0.193 120.522 120.300 0.048 0.000 2.881 168 Y HA 0.295 4.830 4.550 -0.025 0.000 0.335 168 Y C 0.307 176.272 175.900 0.109 0.000 1.263 168 Y CA -0.441 57.710 58.100 0.086 0.000 1.572 168 Y CB 0.210 38.717 38.460 0.079 0.000 1.237 168 Y HN 0.005 nan 8.280 nan 0.000 0.568 169 T N 2.531 117.139 114.554 0.090 0.000 2.889 169 T HA 0.670 5.005 4.350 -0.026 0.000 0.315 169 T C -0.509 174.236 174.700 0.075 0.000 1.291 169 T CA -0.306 61.805 62.100 0.017 0.000 1.028 169 T CB 1.252 70.097 68.868 -0.038 0.000 1.235 169 T HN 0.996 nan 8.240 nan 0.000 0.491 170 A N 1.696 124.550 122.820 0.057 0.000 2.637 170 A HA 0.646 4.951 4.320 -0.026 0.000 0.293 170 A C 0.819 178.386 177.584 -0.029 0.000 1.216 170 A CA 0.413 52.486 52.037 0.059 0.000 0.956 170 A CB -0.465 18.640 19.000 0.175 0.000 1.174 170 A HN 1.436 nan 8.150 nan 0.000 0.525 171 S N -1.481 114.178 115.700 -0.069 0.000 3.619 171 S HA -0.108 4.346 4.470 -0.026 0.000 0.287 171 S C 0.373 174.932 174.600 -0.069 0.000 1.222 171 S CA 0.578 58.739 58.200 -0.065 0.000 0.821 171 S CB -2.019 61.157 63.200 -0.040 0.000 0.985 171 S HN 0.564 nan 8.310 nan 0.000 0.611 172 L N 1.470 122.637 121.223 -0.094 0.000 2.801 172 L HA 0.164 4.489 4.340 -0.026 0.000 0.250 172 L C 0.782 177.606 176.870 -0.078 0.000 1.222 172 L CA 0.532 55.292 54.840 -0.133 0.000 1.054 172 L CB -0.200 41.747 42.059 -0.186 0.000 1.330 172 L HN 0.242 nan 8.230 nan 0.000 0.426 173 T N -0.655 113.868 114.554 -0.051 0.000 2.901 173 T HA 0.874 5.208 4.350 -0.026 0.000 0.293 173 T C -0.277 174.404 174.700 -0.031 0.000 1.084 173 T CA -0.318 61.758 62.100 -0.039 0.000 1.008 173 T CB 2.371 71.227 68.868 -0.020 0.000 1.170 173 T HN -0.028 nan 8.240 nan 0.000 0.509 179 S N 0.957 116.681 115.700 0.041 0.000 2.605 179 S HA 0.611 5.066 4.470 -0.026 0.000 0.308 179 S C -1.690 172.950 174.600 0.067 0.000 1.113 179 S CA -0.156 58.073 58.200 0.048 0.000 1.049 179 S CB 1.043 64.254 63.200 0.019 0.000 1.001 179 S HN 0.713 nan 8.310 nan 0.000 0.480 180 N N 5.448 124.209 118.700 0.101 0.000 2.762 180 N HA 0.417 5.142 4.740 -0.026 0.000 0.252 180 N C -2.148 173.458 175.510 0.161 0.000 1.269 180 N CA -2.095 51.033 53.050 0.129 0.000 0.799 180 N CB 1.493 40.082 38.487 0.170 0.000 1.173 180 N HN 0.308 nan 8.380 nan 0.000 0.516 181 P HA -0.121 nan 4.420 nan 0.000 0.219 181 P C 1.198 178.631 177.300 0.222 0.000 1.146 181 P CA 1.079 64.321 63.100 0.237 0.000 0.808 181 P CB 0.130 31.938 31.700 0.180 0.000 0.779 182 S N -2.243 113.572 115.700 0.193 0.000 2.507 182 S HA -0.077 4.378 4.470 -0.026 0.000 0.235 182 S C 1.355 176.119 174.600 0.273 0.000 0.988 182 S CA 0.393 58.716 58.200 0.205 0.000 0.944 182 S CB -1.089 62.208 63.200 0.162 0.000 0.762 182 S HN -0.002 nan 8.310 nan 0.000 0.526 183 F N 1.807 121.777 119.950 0.033 0.000 2.661 183 F HA 0.488 4.999 4.527 -0.026 0.000 0.306 183 F C 0.649 176.358 175.800 -0.152 0.000 1.094 183 F CA -1.078 56.920 58.000 -0.004 0.000 1.254 183 F CB 0.402 39.409 39.000 0.012 0.000 1.040 183 F HN 0.207 nan 8.300 nan 0.000 0.562 184 E N -0.925 119.123 120.200 -0.253 0.000 2.995 184 E HA 0.341 4.676 4.350 -0.026 0.000 0.203 184 E C 1.413 177.465 176.600 -0.914 0.000 0.980 184 E CA 0.302 56.106 56.400 -0.992 0.000 1.172 184 E CB 0.262 29.657 29.700 -0.509 0.000 1.088 184 E HN 0.321 nan 8.360 nan 0.000 0.463 185 G N 0.877 109.477 108.800 -0.334 0.000 2.396 185 G HA2 -0.411 3.534 3.960 -0.026 0.000 0.242 185 G HA3 -0.411 3.534 3.960 -0.026 0.000 0.242 185 G C 0.835 175.653 174.900 -0.136 0.000 1.069 185 G CA 0.612 45.673 45.100 -0.065 0.000 0.633 185 G HN 0.336 nan 8.290 nan 0.000 0.517 186 F N 1.747 121.670 119.950 -0.045 0.000 2.134 186 F HA 0.333 4.844 4.527 -0.026 0.000 0.299 186 F C 2.279 178.149 175.800 0.116 0.000 1.097 186 F CA 2.197 60.185 58.000 -0.019 0.000 1.264 186 F CB -0.886 38.096 39.000 -0.030 0.000 1.001 186 F HN 1.307 nan 8.300 nan 0.000 0.479 187 G N -0.555 108.418 108.800 0.288 0.000 2.829 187 G HA2 0.021 3.966 3.960 -0.026 0.000 0.628 187 G HA3 0.021 3.966 3.960 -0.026 0.000 0.628 187 G C -0.457 174.564 174.900 0.203 0.000 1.412 187 G CA -0.303 44.930 45.100 0.222 0.000 0.864 187 G HN 0.471 nan 8.290 nan 0.000 0.544 188 T N -0.760 113.892 114.554 0.164 0.000 2.894 188 T HA 0.657 4.992 4.350 -0.026 0.000 0.309 188 T C 0.153 174.932 174.700 0.131 0.000 1.208 188 T CA 0.095 62.279 62.100 0.140 0.000 1.016 188 T CB 0.927 69.871 68.868 0.127 0.000 1.192 188 T HN 1.864 nan 8.240 nan 0.000 0.491 189 L N 1.869 123.166 121.223 0.124 0.000 2.467 189 L HA 0.744 5.069 4.340 -0.026 0.000 0.270 189 L C 0.380 177.326 176.870 0.127 0.000 1.205 189 L CA -0.012 54.903 54.840 0.125 0.000 0.828 189 L CB 0.199 42.329 42.059 0.119 0.000 1.101 189 L HN 0.458 nan 8.230 nan 0.000 0.479 190 S N 2.090 117.871 115.700 0.136 0.000 2.454 190 S HA 0.740 5.194 4.470 -0.026 0.000 0.306 190 S C -0.572 174.111 174.600 0.138 0.000 1.100 190 S CA -0.726 57.553 58.200 0.132 0.000 1.087 190 S CB 0.411 63.698 63.200 0.145 0.000 1.019 190 S HN 0.578 nan 8.310 nan 0.000 0.480 191 I N 5.464 126.095 120.570 0.102 0.000 2.362 191 I HA 0.398 4.553 4.170 -0.026 0.000 0.289 191 I C -0.578 175.557 176.117 0.030 0.000 0.994 191 I CA -0.612 60.743 61.300 0.093 0.000 1.158 191 I CB 1.424 39.441 38.000 0.029 0.000 1.315 191 I HN 0.428 nan 8.210 nan 0.000 0.451 192 L N 6.157 127.451 121.223 0.119 0.000 2.334 192 L HA 0.549 4.873 4.340 -0.026 0.000 0.272 192 L C -0.637 176.311 176.870 0.129 0.000 1.020 192 L CA -0.984 53.931 54.840 0.126 0.000 0.812 192 L CB 1.550 43.733 42.059 0.208 0.000 1.264 192 L HN 0.466 nan 8.230 nan 0.000 0.439 193 K N 2.132 122.595 120.400 0.105 0.000 2.616 193 K HA 0.529 4.833 4.320 -0.026 0.000 0.241 193 K C -0.980 175.759 176.600 0.231 0.000 0.961 193 K CA -0.348 56.022 56.287 0.139 0.000 0.942 193 K CB 1.952 34.440 32.500 -0.019 0.000 1.153 193 K HN 0.406 nan 8.250 nan 0.000 0.452 194 V N -1.479 118.642 119.914 0.346 0.000 3.158 194 V HA 1.008 5.113 4.120 -0.026 0.000 0.311 194 V C -1.106 175.285 176.094 0.496 0.000 1.181 194 V CA -1.166 61.359 62.300 0.374 0.000 1.054 194 V CB 2.170 34.190 31.823 0.328 0.000 1.085 194 V HN 0.604 nan 8.190 nan 0.000 0.446 195 A N 1.707 124.778 122.820 0.419 0.000 2.969 195 A HA 0.732 5.037 4.320 -0.026 0.000 0.303 195 A C -2.214 175.594 177.584 0.372 0.000 1.198 195 A CA -0.643 51.699 52.037 0.508 0.000 0.819 195 A CB 0.817 20.043 19.000 0.376 0.000 1.385 195 A HN 0.690 nan 8.150 nan 0.000 0.479 196 P HA -0.074 nan 4.420 nan 0.000 0.230 196 P C 0.702 177.936 177.300 -0.110 0.000 1.158 196 P CA 1.066 64.168 63.100 0.002 0.000 0.769 196 P CB 0.362 31.987 31.700 -0.126 0.000 0.807 197 E N -1.301 118.828 120.200 -0.119 0.000 2.474 197 E HA 0.065 4.400 4.350 -0.026 0.000 0.194 197 E C -0.175 175.994 176.600 -0.718 0.000 1.041 197 E CA 0.061 56.119 56.400 -0.570 0.000 0.874 197 E CB -0.058 29.150 29.700 -0.820 0.000 0.914 197 E HN 0.306 nan 8.360 nan 0.000 0.498 198 F N 1.482 121.357 119.950 -0.125 0.000 2.388 198 F HA 0.363 4.874 4.527 -0.028 0.000 0.358 198 F C -0.110 175.651 175.800 -0.066 0.000 1.122 198 F CA -0.631 57.330 58.000 -0.065 0.000 1.056 198 F CB 0.821 39.801 39.000 -0.033 0.000 1.155 198 F HN -0.244 nan 8.300 nan 0.000 0.461 199 L N 4.806 126.058 121.223 0.049 0.000 2.385 199 L HA 0.535 4.860 4.340 -0.026 0.000 0.273 199 L C -0.477 176.410 176.870 0.029 0.000 0.990 199 L CA -0.841 54.006 54.840 0.011 0.000 0.821 199 L CB 1.966 44.002 42.059 -0.039 0.000 1.279 199 L HN 0.495 nan 8.230 nan 0.000 0.412 200 L N 1.911 123.154 121.223 0.033 0.000 2.453 200 L HA 0.508 4.833 4.340 -0.026 0.000 0.261 200 L C 0.591 177.551 176.870 0.150 0.000 1.179 200 L CA -0.095 54.772 54.840 0.045 0.000 0.813 200 L CB 1.314 43.331 42.059 -0.069 0.000 1.110 200 L HN 0.704 nan 8.230 nan 0.000 0.466 201 T N -1.203 113.489 114.554 0.231 0.000 2.916 201 T HA 0.792 5.126 4.350 -0.026 0.000 0.292 201 T C -0.696 174.283 174.700 0.466 0.000 1.055 201 T CA -0.687 61.547 62.100 0.224 0.000 1.009 201 T CB 1.952 70.870 68.868 0.083 0.000 1.118 201 T HN 0.440 nan 8.240 nan 0.000 0.497 202 F N -1.568 118.548 119.950 0.277 0.000 2.745 202 F HA 0.858 5.369 4.527 -0.028 0.000 0.316 202 F C -0.761 175.140 175.800 0.167 0.000 1.155 202 F CA -1.254 56.907 58.000 0.269 0.000 0.937 202 F CB 1.412 40.502 39.000 0.149 0.000 1.361 202 F HN 0.733 nan 8.300 nan 0.000 0.472 203 S N 0.023 115.922 115.700 0.331 0.000 2.503 203 S HA 0.354 4.808 4.470 -0.026 0.000 0.301 203 S C -0.255 174.513 174.600 0.279 0.000 1.087 203 S CA -0.344 57.912 58.200 0.094 0.000 1.042 203 S CB 1.069 64.213 63.200 -0.094 0.000 1.043 203 S HN 0.821 nan 8.310 nan 0.000 0.489 204 D N 3.064 123.592 120.400 0.213 0.000 2.319 204 D HA 0.031 4.655 4.640 -0.026 0.000 0.230 204 D C 1.062 177.419 176.300 0.094 0.000 1.094 204 D CA -0.126 53.970 54.000 0.159 0.000 0.856 204 D CB -0.742 40.093 40.800 0.058 0.000 0.915 204 D HN 0.329 nan 8.370 nan 0.000 0.517 216 K N 1.593 121.889 120.400 -0.174 0.000 2.442 216 K HA 0.091 4.396 4.320 -0.026 0.000 0.198 216 K C 2.454 178.910 176.600 -0.240 0.000 1.042 216 K CA 1.356 57.527 56.287 -0.194 0.000 0.958 216 K CB 0.091 32.524 32.500 -0.112 0.000 0.766 216 K HN 0.736 nan 8.250 nan 0.000 0.474 217 S N -0.342 115.237 115.700 -0.202 0.000 2.597 217 S HA 0.265 4.719 4.470 -0.026 0.000 0.224 217 S C 0.427 174.921 174.600 -0.176 0.000 0.955 217 S CA -0.423 57.730 58.200 -0.079 0.000 0.933 217 S CB -0.517 62.662 63.200 -0.035 0.000 0.788 217 S HN 0.325 nan 8.310 nan 0.000 0.488 218 I N 1.928 122.211 120.570 -0.479 0.000 2.336 218 I HA 0.496 4.650 4.170 -0.026 0.000 0.292 218 I C -0.913 174.754 176.117 -0.750 0.000 0.991 218 I CA -0.718 60.261 61.300 -0.534 0.000 1.227 218 I CB 1.032 38.716 38.000 -0.528 0.000 1.366 218 I HN 0.122 nan 8.210 nan 0.000 0.466 219 F N 4.450 123.999 119.950 -0.668 0.000 2.588 219 F HA 0.464 4.975 4.527 -0.027 0.000 0.314 219 F C 0.242 175.638 175.800 -0.674 0.000 1.069 219 F CA -0.835 56.758 58.000 -0.680 0.000 0.931 219 F CB 1.522 40.055 39.000 -0.778 0.000 1.260 219 F HN 0.459 nan 8.300 nan 0.000 0.465 220 C N 1.500 120.695 119.300 -0.175 0.000 2.405 220 C HA 0.738 5.182 4.460 -0.026 0.000 0.365 220 C C 0.238 175.345 174.990 0.194 0.000 1.233 220 C CA -1.208 57.780 59.018 -0.049 0.000 2.230 220 C CB 0.568 28.212 27.740 -0.160 0.000 2.443 220 C HN 0.983 nan 8.230 nan 0.000 0.556 221 M N 3.317 123.083 119.600 0.277 0.000 2.219 221 M HA 0.150 4.615 4.480 -0.026 0.000 0.353 221 M C 0.250 176.676 176.300 0.210 0.000 1.304 221 M CA 0.540 56.013 55.300 0.289 0.000 1.115 221 M CB 0.203 32.899 32.600 0.160 0.000 1.664 221 M HN 0.902 nan 8.290 nan 0.000 0.459 222 D N 6.960 127.492 120.400 0.220 0.000 2.383 222 D HA 0.132 4.757 4.640 -0.026 0.000 0.252 222 D C -1.748 174.591 176.300 0.066 0.000 1.166 222 D CA -1.771 52.372 54.000 0.238 0.000 0.879 222 D CB 1.275 42.190 40.800 0.192 0.000 1.164 222 D HN 0.413 nan 8.370 nan 0.000 0.462 223 P HA -0.161 nan 4.420 nan 0.000 0.219 223 P C 1.580 178.800 177.300 -0.134 0.000 1.146 223 P CA 0.331 63.362 63.100 -0.115 0.000 0.808 223 P CB 0.378 31.951 31.700 -0.212 0.000 0.779 224 V N -0.051 119.798 119.914 -0.108 0.000 2.490 224 V HA -0.183 3.921 4.120 -0.026 0.000 0.250 224 V C 2.304 178.246 176.094 -0.253 0.000 1.061 224 V CA 1.411 63.591 62.300 -0.201 0.000 1.064 224 V CB -0.905 30.779 31.823 -0.232 0.000 0.670 224 V HN -0.081 nan 8.190 nan 0.000 0.461 225 I N 0.475 120.942 120.570 -0.172 0.000 2.252 225 I HA -0.121 4.034 4.170 -0.026 0.000 0.245 225 I C 2.765 178.846 176.117 -0.060 0.000 1.102 225 I CA 1.774 63.011 61.300 -0.105 0.000 1.385 225 I CB -1.865 36.119 38.000 -0.028 0.000 1.064 225 I HN 0.363 nan 8.210 nan 0.000 0.414 226 A N 0.962 123.686 122.820 -0.160 0.000 1.883 226 A HA -0.222 4.083 4.320 -0.026 0.000 0.217 226 A C 2.322 179.879 177.584 -0.045 0.000 1.186 226 A CA 1.573 53.421 52.037 -0.314 0.000 0.624 226 A CB -0.954 17.684 19.000 -0.604 0.000 0.822 226 A HN 0.368 nan 8.150 nan 0.000 0.444 227 L N -0.542 120.640 121.223 -0.069 0.000 2.017 227 L HA -0.120 4.205 4.340 -0.026 0.000 0.208 227 L C 2.504 179.350 176.870 -0.040 0.000 1.073 227 L CA 2.205 57.028 54.840 -0.028 0.000 0.745 227 L CB -0.573 41.412 42.059 -0.124 0.000 0.894 227 L HN 0.450 nan 8.230 nan 0.000 0.432 228 M N -1.632 117.876 119.600 -0.154 0.000 2.159 228 M HA -0.241 4.223 4.480 -0.026 0.000 0.263 228 M C 2.296 178.617 176.300 0.037 0.000 1.063 228 M CA 1.913 57.072 55.300 -0.234 0.000 1.110 228 M CB -0.650 31.595 32.600 -0.592 0.000 1.374 228 M HN 0.487 nan 8.290 nan 0.000 0.411 229 H N 0.599 119.717 119.070 0.081 0.000 2.290 229 H HA -0.169 4.370 4.556 -0.027 0.000 0.298 229 H C 1.939 177.295 175.328 0.047 0.000 1.087 229 H CA 1.961 58.090 56.048 0.135 0.000 1.291 229 H CB 0.240 30.179 29.762 0.294 0.000 1.369 229 H HN 0.199 nan 8.280 nan 0.000 0.492 230 E N 0.726 121.184 120.200 0.430 0.000 2.085 230 E HA -0.170 4.164 4.350 -0.026 0.000 0.194 230 E C 2.524 179.236 176.600 0.187 0.000 0.994 230 E CA 1.070 57.695 56.400 0.374 0.000 0.801 230 E CB -0.418 29.507 29.700 0.374 0.000 0.743 230 E HN 0.580 nan 8.360 nan 0.000 0.453 231 L N 0.816 122.097 121.223 0.096 0.000 2.275 231 L HA -0.102 4.222 4.340 -0.026 0.000 0.215 231 L C 2.285 179.144 176.870 -0.019 0.000 1.119 231 L CA 1.046 55.916 54.840 0.051 0.000 0.790 231 L CB -0.426 41.624 42.059 -0.015 0.000 0.919 231 L HN 0.107 nan 8.230 nan 0.000 0.443 232 T N -2.370 112.121 114.554 -0.106 0.000 2.857 232 T HA -0.132 4.203 4.350 -0.026 0.000 0.266 232 T C 1.795 176.180 174.700 -0.525 0.000 1.048 232 T CA 0.848 62.763 62.100 -0.308 0.000 1.139 232 T CB -0.235 68.460 68.868 -0.287 0.000 0.874 232 T HN 0.317 nan 8.240 nan 0.000 0.455 233 H N 1.477 120.414 119.070 -0.222 0.000 2.352 233 H HA 0.010 4.551 4.556 -0.026 0.000 0.299 233 H C 2.709 178.027 175.328 -0.016 0.000 1.097 233 H CA 1.406 57.398 56.048 -0.093 0.000 1.311 233 H CB -0.617 29.170 29.762 0.042 0.000 1.377 233 H HN 0.284 nan 8.280 nan 0.000 0.504 234 S N 0.753 116.538 115.700 0.141 0.000 2.370 234 S HA -0.127 4.327 4.470 -0.026 0.000 0.226 234 S C 2.319 177.008 174.600 0.149 0.000 1.033 234 S CA 0.899 59.188 58.200 0.148 0.000 1.011 234 S CB -0.449 62.840 63.200 0.149 0.000 0.852 234 S HN 0.139 nan 8.310 nan 0.000 0.457 235 L N 1.723 122.989 121.223 0.073 0.000 2.013 235 L HA -0.189 4.136 4.340 -0.026 0.000 0.212 235 L C 2.043 179.064 176.870 0.252 0.000 1.073 235 L CA 1.936 56.848 54.840 0.120 0.000 0.753 235 L CB -0.867 41.145 42.059 -0.078 0.000 0.890 235 L HN 0.444 nan 8.230 nan 0.000 0.432 236 H N -1.705 117.451 119.070 0.144 0.000 2.321 236 H HA -0.155 4.387 4.556 -0.023 0.000 0.300 236 H C 2.211 177.659 175.328 0.199 0.000 1.087 236 H CA 1.247 57.381 56.048 0.142 0.000 1.319 236 H CB 0.057 29.884 29.762 0.107 0.000 1.379 236 H HN 0.495 nan 8.280 nan 0.000 0.501 237 Q N 0.551 120.534 119.800 0.305 0.000 2.096 237 Q HA -0.157 4.168 4.340 -0.026 0.000 0.204 237 Q C 2.419 178.552 176.000 0.222 0.000 0.982 237 Q CA 1.227 57.169 55.803 0.232 0.000 0.850 237 Q CB -0.043 28.804 28.738 0.180 0.000 0.901 237 Q HN 0.482 nan 8.270 nan 0.000 0.422 238 L N -1.009 120.346 121.223 0.221 0.000 2.093 238 L HA -0.164 4.160 4.340 -0.026 0.000 0.208 238 L C 1.449 178.324 176.870 0.008 0.000 1.085 238 L CA 1.012 55.920 54.840 0.112 0.000 0.755 238 L CB -0.112 42.003 42.059 0.093 0.000 0.904 238 L HN 0.248 nan 8.230 nan 0.000 0.435 239 Y N -0.209 120.201 120.300 0.183 0.000 2.461 239 Y HA 0.205 4.739 4.550 -0.027 0.000 0.277 239 Y C 1.588 177.711 175.900 0.371 0.000 1.182 239 Y CA 0.276 58.523 58.100 0.245 0.000 1.276 239 Y CB 0.023 38.604 38.460 0.202 0.000 1.087 239 Y HN 0.229 nan 8.280 nan 0.000 0.519 240 G N 1.966 110.981 108.800 0.357 0.000 2.273 240 G HA2 -0.307 3.638 3.960 -0.026 0.000 0.280 240 G HA3 -0.307 3.638 3.960 -0.026 0.000 0.280 240 G C 0.434 175.517 174.900 0.305 0.000 1.047 240 G CA 0.823 46.099 45.100 0.294 0.000 0.869 240 G HN 0.699 nan 8.290 nan 0.000 0.502 241 I N -3.123 117.639 120.570 0.320 0.000 3.817 241 I HA 0.393 4.548 4.170 -0.026 0.000 0.325 241 I C 0.165 176.415 176.117 0.221 0.000 1.550 241 I CA -0.841 60.627 61.300 0.280 0.000 1.100 241 I CB 0.332 38.429 38.000 0.162 0.000 1.216 241 I HN 0.040 nan 8.210 nan 0.000 0.481 242 N N 2.655 121.505 118.700 0.249 0.000 2.431 242 N HA 0.290 5.014 4.740 -0.026 0.000 0.265 242 N C -0.402 175.049 175.510 -0.099 0.000 1.184 242 N CA -0.104 53.017 53.050 0.118 0.000 0.943 242 N CB 0.521 39.094 38.487 0.144 0.000 1.080 242 N HN 0.369 nan 8.380 nan 0.000 0.477 243 I N 5.081 125.514 120.570 -0.228 0.000 2.452 243 I HA 0.202 4.357 4.170 -0.026 0.000 0.287 243 I C -1.745 174.066 176.117 -0.511 0.000 1.079 243 I CA -1.945 59.027 61.300 -0.547 0.000 1.387 243 I CB 0.700 38.579 38.000 -0.201 0.000 1.404 243 I HN 0.423 nan 8.210 nan 0.000 0.522 244 P HA -0.077 nan 4.420 nan 0.000 0.263 244 P C 0.760 177.893 177.300 -0.278 0.000 1.175 244 P CA 0.226 63.070 63.100 -0.427 0.000 0.761 244 P CB 0.525 31.967 31.700 -0.430 0.000 0.794 245 S N 1.384 116.976 115.700 -0.179 0.000 2.469 245 S HA -0.200 4.255 4.470 -0.026 0.000 0.238 245 S C 1.414 175.936 174.600 -0.130 0.000 0.998 245 S CA 1.149 59.273 58.200 -0.126 0.000 0.957 245 S CB -0.801 62.349 63.200 -0.084 0.000 0.764 245 S HN 0.346 nan 8.310 nan 0.000 0.514 246 D N 2.081 122.392 120.400 -0.148 0.000 2.192 246 D HA -0.125 4.500 4.640 -0.026 0.000 0.189 246 D C 0.522 176.692 176.300 -0.216 0.000 1.007 246 D CA 1.416 55.324 54.000 -0.153 0.000 0.859 246 D CB -0.293 40.410 40.800 -0.161 0.000 0.936 246 D HN 0.544 nan 8.370 nan 0.000 0.447 247 K N 0.929 121.119 120.400 -0.349 0.000 2.310 247 K HA 0.312 4.616 4.320 -0.026 0.000 0.290 247 K C -0.039 176.157 176.600 -0.673 0.000 1.077 247 K CA 0.131 56.015 56.287 -0.671 0.000 0.922 247 K CB 0.928 32.853 32.500 -0.959 0.000 1.057 247 K HN 0.033 nan 8.250 nan 0.000 0.479 248 R N 2.419 122.670 120.500 -0.415 0.000 2.836 248 R HA 0.640 4.965 4.340 -0.026 0.000 0.269 248 R C -1.147 175.317 176.300 0.272 0.000 1.010 248 R CA -1.015 55.102 56.100 0.028 0.000 0.930 248 R CB 1.763 32.077 30.300 0.022 0.000 1.218 248 R HN 0.454 nan 8.270 nan 0.000 0.473 249 I N 0.126 120.887 120.570 0.318 0.000 2.775 249 I HA 0.386 4.541 4.170 -0.026 0.000 0.295 249 I C -1.280 174.885 176.117 0.080 0.000 1.287 249 I CA -0.832 60.601 61.300 0.223 0.000 1.029 249 I CB 2.283 40.431 38.000 0.246 0.000 1.282 249 I HN 0.491 nan 8.210 nan 0.000 0.426 250 R N 7.234 127.745 120.500 0.018 0.000 2.234 250 R HA 0.374 4.699 4.340 -0.026 0.000 0.324 250 R C -2.157 174.071 176.300 -0.120 0.000 1.054 250 R CA -1.310 54.757 56.100 -0.055 0.000 0.912 250 R CB 0.686 30.959 30.300 -0.045 0.000 1.030 250 R HN 0.349 nan 8.270 nan 0.000 0.455 251 P HA 0.098 nan 4.420 nan 0.000 0.220 251 P C -0.287 176.801 177.300 -0.354 0.000 1.793 251 P CA 0.302 63.191 63.100 -0.351 0.000 0.917 251 P CB 0.949 32.247 31.700 -0.670 0.000 1.755 252 Q N -0.385 119.291 119.800 -0.206 0.000 2.991 252 Q HA 0.506 4.830 4.340 -0.026 0.000 0.226 252 Q C 1.127 177.078 176.000 -0.082 0.000 1.132 252 Q CA 0.863 56.578 55.803 -0.146 0.000 0.378 252 Q CB 0.040 nan 28.738 nan 0.000 5.333 252 Q HN -0.011 nan 8.270 nan 0.000 0.348 253 V N -1.377 118.507 119.914 -0.049 0.000 5.048 253 V HA 0.276 4.380 4.120 -0.026 0.000 0.133 253 V C 0.072 176.158 176.094 -0.013 0.000 1.124 253 V CA 0.527 62.802 62.300 -0.042 0.000 1.228 253 V CB 1.290 33.089 31.823 -0.039 0.000 1.711 253 V HN 0.447 nan 8.190 nan 0.000 0.586 254 S N 0.628 116.326 115.700 -0.005 0.000 2.426 254 S HA 0.598 5.052 4.470 -0.026 0.000 0.236 254 S C 0.506 175.117 174.600 0.017 0.000 1.368 254 S CA 0.749 58.955 58.200 0.009 0.000 1.154 254 S CB 0.713 63.913 63.200 0.002 0.000 1.037 254 S HN 0.935 nan 8.310 nan 0.000 0.481 255 E N 0.967 121.184 120.200 0.029 0.000 4.209 255 E HA -0.100 4.235 4.350 -0.026 0.000 0.398 255 E C 1.481 178.126 176.600 0.075 0.000 0.551 255 E CA 1.157 57.584 56.400 0.045 0.000 1.443 255 E CB -2.335 nan 29.700 nan 0.000 1.896 255 E HN 2.161 nan 8.360 nan 0.000 0.371 256 G N -1.245 107.592 108.800 0.061 0.000 2.498 256 G HA2 -0.017 3.928 3.960 -0.026 0.000 0.245 256 G HA3 -0.017 3.928 3.960 -0.026 0.000 0.245 256 G C 0.764 175.710 174.900 0.078 0.000 1.204 256 G CA 1.133 46.283 45.100 0.082 0.000 0.933 256 G HN 1.622 nan 8.290 nan 0.000 0.574 257 F N 0.596 120.481 119.950 -0.108 0.000 2.186 257 F HA 0.353 4.864 4.527 -0.026 0.000 0.299 257 F C 1.860 177.432 175.800 -0.379 0.000 1.090 257 F CA 1.814 59.636 58.000 -0.297 0.000 1.307 257 F CB -0.082 38.635 39.000 -0.473 0.000 1.019 257 F HN 0.177 nan 8.300 nan 0.000 0.489 258 F N 0.954 120.915 119.950 0.018 0.000 2.916 258 F HA 0.242 4.753 4.527 -0.026 0.000 0.294 258 F C 1.056 176.823 175.800 -0.055 0.000 1.189 258 F CA -0.535 57.421 58.000 -0.073 0.000 1.369 258 F CB -1.242 37.769 39.000 0.019 0.000 0.961 258 F HN -0.182 nan 8.300 nan 0.000 0.508 259 S N -0.504 115.225 115.700 0.048 0.000 2.572 259 S HA 0.558 5.013 4.470 -0.026 0.000 0.267 259 S C 0.133 174.734 174.600 0.002 0.000 1.361 259 S CA 0.157 58.369 58.200 0.020 0.000 1.009 259 S CB 1.138 64.331 63.200 -0.011 0.000 0.888 259 S HN 0.518 nan 8.310 nan 0.000 0.553 260 Q N 0.579 120.379 119.800 -0.001 0.000 3.093 260 Q HA 0.616 4.940 4.340 -0.026 0.000 0.324 260 Q C 0.025 176.019 176.000 -0.010 0.000 0.944 260 Q CA -0.041 55.757 55.803 -0.008 0.000 0.741 260 Q CB -0.797 nan 28.738 nan 0.000 2.994 260 Q HN 1.255 nan 8.270 nan 0.000 0.323 261 D N -0.255 120.135 120.400 -0.016 0.000 2.382 261 D HA 0.498 5.123 4.640 -0.026 0.000 0.245 261 D C 0.941 177.224 176.300 -0.028 0.000 1.120 261 D CA 0.316 54.300 54.000 -0.027 0.000 0.890 261 D CB 0.568 nan 40.800 nan 0.000 1.201 261 D HN 0.976 nan 8.370 nan 0.000 0.433 262 G N 0.475 109.246 108.800 -0.049 0.000 2.522 262 G HA2 0.426 4.371 3.960 -0.026 0.000 0.223 262 G HA3 0.426 4.371 3.960 -0.026 0.000 0.223 262 G C -1.624 173.257 174.900 -0.031 0.000 1.565 262 G CA 0.147 45.219 45.100 -0.047 0.000 1.053 262 G HN 0.665 nan 8.290 nan 0.000 0.547 263 P HA 0.133 nan 4.420 nan 0.000 0.275 263 P C -0.870 176.434 177.300 0.007 0.000 1.228 263 P CA -0.519 62.588 63.100 0.012 0.000 0.786 263 P CB 0.748 32.480 31.700 0.052 0.000 0.927 264 N N 1.436 120.154 118.700 0.030 0.000 2.406 264 N HA 0.182 4.907 4.740 -0.026 0.000 0.251 264 N C -0.852 174.707 175.510 0.081 0.000 1.069 264 N CA -0.174 52.901 53.050 0.041 0.000 0.947 264 N CB 0.080 38.585 38.487 0.031 0.000 1.111 264 N HN 0.062 nan 8.380 nan 0.000 0.497 265 V N 3.499 123.476 119.914 0.106 0.000 2.481 265 V HA 0.221 4.326 4.120 -0.026 0.000 0.286 265 V C 0.587 176.789 176.094 0.179 0.000 1.042 265 V CA -0.800 61.600 62.300 0.166 0.000 0.928 265 V CB 1.427 33.376 31.823 0.210 0.000 0.986 265 V HN 0.520 nan 8.190 nan 0.000 0.462 266 Q N 2.465 122.353 119.800 0.146 0.000 2.330 266 Q HA 0.113 4.438 4.340 -0.026 0.000 0.279 266 Q C 0.440 176.611 176.000 0.285 0.000 1.024 266 Q CA -0.164 55.729 55.803 0.150 0.000 0.900 266 Q CB 0.452 29.232 28.738 0.071 0.000 1.221 266 Q HN 0.654 nan 8.270 nan 0.000 0.396 267 F N 1.573 121.551 119.950 0.047 0.000 2.120 267 F HA -0.251 4.260 4.527 -0.026 0.000 0.300 267 F C 2.227 178.136 175.800 0.182 0.000 1.095 267 F CA 1.680 59.758 58.000 0.130 0.000 1.249 267 F CB -0.592 38.486 39.000 0.131 0.000 0.995 267 F HN 0.634 nan 8.300 nan 0.000 0.480 268 E N 0.564 120.935 120.200 0.285 0.000 2.085 268 E HA -0.203 4.132 4.350 -0.026 0.000 0.194 268 E C 2.028 178.797 176.600 0.283 0.000 0.994 268 E CA 1.675 58.209 56.400 0.224 0.000 0.801 268 E CB -0.234 29.530 29.700 0.107 0.000 0.743 268 E HN 0.265 nan 8.360 nan 0.000 0.453 269 E N 0.127 120.413 120.200 0.142 0.000 2.072 269 E HA -0.128 4.207 4.350 -0.026 0.000 0.191 269 E C 2.358 178.865 176.600 -0.154 0.000 0.985 269 E CA 0.867 57.212 56.400 -0.092 0.000 0.801 269 E CB -0.327 29.052 29.700 -0.536 0.000 0.750 269 E HN 0.381 nan 8.360 nan 0.000 0.452 270 L N -0.305 120.900 121.223 -0.030 0.000 2.046 270 L HA -0.198 4.126 4.340 -0.026 0.000 0.208 270 L C 2.539 179.444 176.870 0.058 0.000 1.077 270 L CA 1.267 56.124 54.840 0.028 0.000 0.747 270 L CB -0.600 41.462 42.059 0.005 0.000 0.896 270 L HN 0.114 nan 8.230 nan 0.000 0.432 271 Y N 0.358 120.672 120.300 0.023 0.000 2.181 271 Y HA -0.251 4.283 4.550 -0.026 0.000 0.288 271 Y C 2.880 178.794 175.900 0.024 0.000 1.146 271 Y CA 1.982 60.086 58.100 0.007 0.000 1.164 271 Y CB -0.628 37.810 38.460 -0.036 0.000 0.982 271 Y HN 0.120 nan 8.280 nan 0.000 0.515 272 T N -0.047 114.624 114.554 0.196 0.000 2.746 272 T HA -0.212 4.123 4.350 -0.026 0.000 0.267 272 T C 1.617 176.257 174.700 -0.100 0.000 1.039 272 T CA 1.437 63.498 62.100 -0.065 0.000 1.142 272 T CB -0.659 67.922 68.868 -0.479 0.000 0.866 272 T HN 0.275 nan 8.240 nan 0.000 0.444 273 F N 1.660 121.560 119.950 -0.084 0.000 2.113 273 F HA 0.225 4.737 4.527 -0.026 0.000 0.297 273 F C 1.580 177.341 175.800 -0.064 0.000 1.103 273 F CA 1.275 59.290 58.000 0.024 0.000 1.248 273 F CB -0.667 38.432 39.000 0.166 0.000 0.999 273 F HN 0.405 nan 8.300 nan 0.000 0.475 274 G N -0.546 108.269 108.800 0.026 0.000 2.681 274 G HA2 0.312 4.256 3.960 -0.026 0.000 0.220 274 G HA3 0.312 4.256 3.960 -0.026 0.000 0.220 274 G C 0.461 175.335 174.900 -0.044 0.000 1.353 274 G CA -0.148 44.888 45.100 -0.107 0.000 0.872 274 G HN 1.607 nan 8.290 nan 0.000 0.557 275 G N -1.957 106.781 108.800 -0.104 0.000 2.598 275 G HA2 -0.012 3.933 3.960 -0.026 0.000 0.244 275 G HA3 -0.012 3.933 3.960 -0.026 0.000 0.244 275 G C 1.074 175.972 174.900 -0.004 0.000 1.302 275 G CA 0.629 45.696 45.100 -0.055 0.000 0.903 275 G HN 1.649 nan 8.290 nan 0.000 0.575 276 L N 0.592 121.838 121.223 0.038 0.000 2.313 276 L HA 0.067 4.392 4.340 -0.026 0.000 0.214 276 L C 2.368 179.280 176.870 0.069 0.000 1.119 276 L CA 1.196 56.061 54.840 0.041 0.000 0.809 276 L CB -0.371 41.720 42.059 0.054 0.000 0.933 276 L HN 0.505 nan 8.230 nan 0.000 0.449 277 D N -0.107 120.381 120.400 0.146 0.000 2.218 277 D HA -0.136 4.489 4.640 -0.026 0.000 0.204 277 D C 2.320 178.646 176.300 0.043 0.000 0.976 277 D CA 0.935 55.038 54.000 0.173 0.000 0.853 277 D CB -0.034 40.971 40.800 0.342 0.000 0.939 277 D HN 0.119 nan 8.370 nan 0.000 0.481 278 V N 1.232 121.122 119.914 -0.040 0.000 2.380 278 V HA -0.262 3.842 4.120 -0.026 0.000 0.251 278 V C 2.037 178.006 176.094 -0.208 0.000 1.063 278 V CA 1.687 63.856 62.300 -0.220 0.000 1.055 278 V CB -0.521 31.088 31.823 -0.356 0.000 0.657 278 V HN 0.215 nan 8.190 nan 0.000 0.455 279 E N -0.610 119.522 120.200 -0.114 0.000 2.478 279 E HA -0.124 4.210 4.350 -0.026 0.000 0.198 279 E C 1.930 178.485 176.600 -0.075 0.000 1.046 279 E CA 0.357 56.704 56.400 -0.088 0.000 0.870 279 E CB -0.112 29.561 29.700 -0.045 0.000 0.818 279 E HN 0.470 nan 8.360 nan 0.000 0.527 280 I N 1.165 121.693 120.570 -0.071 0.000 2.248 280 I HA -0.236 3.918 4.170 -0.026 0.000 0.248 280 I C 0.938 176.983 176.117 -0.120 0.000 1.107 280 I CA 1.091 62.346 61.300 -0.074 0.000 1.373 280 I CB -0.285 37.680 38.000 -0.059 0.000 1.055 280 I HN 0.069 nan 8.210 nan 0.000 0.418 281 I N 2.326 122.769 120.570 -0.213 0.000 2.533 281 I HA 0.068 4.222 4.170 -0.026 0.000 0.284 281 I C -1.952 174.077 176.117 -0.148 0.000 1.109 281 I CA -1.669 59.450 61.300 -0.302 0.000 1.412 281 I CB -0.019 37.634 38.000 -0.578 0.000 1.396 281 I HN -0.084 nan 8.210 nan 0.000 0.543 282 P HA -0.056 nan 4.420 nan 0.000 0.267 282 P C 0.191 177.489 177.300 -0.004 0.000 1.200 282 P CA -0.090 62.999 63.100 -0.018 0.000 0.772 282 P CB 0.605 32.318 31.700 0.021 0.000 0.855 283 Q N 2.848 122.649 119.800 0.003 0.000 2.124 283 Q HA -0.173 4.152 4.340 -0.026 0.000 0.202 283 Q C 1.600 177.623 176.000 0.038 0.000 0.977 283 Q CA 1.672 57.485 55.803 0.017 0.000 0.850 283 Q CB -1.070 27.675 28.738 0.013 0.000 0.901 283 Q HN 0.411 nan 8.270 nan 0.000 0.429 284 I N 0.649 121.242 120.570 0.038 0.000 2.208 284 I HA -0.256 3.899 4.170 -0.026 0.000 0.245 284 I C 1.713 177.874 176.117 0.073 0.000 1.097 284 I CA 1.710 63.038 61.300 0.046 0.000 1.363 284 I CB -0.171 37.853 38.000 0.039 0.000 1.051 284 I HN 0.305 nan 8.210 nan 0.000 0.413 285 E N -0.163 120.094 120.200 0.095 0.000 2.106 285 E HA -0.198 4.137 4.350 -0.026 0.000 0.192 285 E C 2.323 179.032 176.600 0.180 0.000 0.984 285 E CA 0.884 57.379 56.400 0.159 0.000 0.806 285 E CB -0.151 29.682 29.700 0.222 0.000 0.750 285 E HN 0.518 nan 8.360 nan 0.000 0.458 286 R N 0.530 121.117 120.500 0.145 0.000 2.075 286 R HA -0.031 4.294 4.340 -0.026 0.000 0.232 286 R C 2.557 178.962 176.300 0.175 0.000 1.126 286 R CA 1.145 57.371 56.100 0.210 0.000 0.963 286 R CB -0.204 30.196 30.300 0.168 0.000 0.858 286 R HN 0.008 nan 8.270 nan 0.000 0.435 287 S N 1.455 117.217 115.700 0.104 0.000 2.368 287 S HA -0.189 4.265 4.470 -0.026 0.000 0.225 287 S C 1.908 176.526 174.600 0.030 0.000 1.030 287 S CA 1.282 59.515 58.200 0.055 0.000 0.999 287 S CB -0.150 63.070 63.200 0.033 0.000 0.844 287 S HN 0.375 nan 8.310 nan 0.000 0.459 288 Q N 0.591 120.423 119.800 0.054 0.000 2.084 288 Q HA -0.033 4.292 4.340 -0.026 0.000 0.202 288 Q C 2.183 178.209 176.000 0.042 0.000 0.978 288 Q CA 1.122 56.947 55.803 0.037 0.000 0.844 288 Q CB -0.412 28.366 28.738 0.067 0.000 0.898 288 Q HN 0.461 nan 8.270 nan 0.000 0.426 289 L N 0.217 121.511 121.223 0.119 0.000 2.046 289 L HA -0.213 4.111 4.340 -0.026 0.000 0.208 289 L C 2.660 179.566 176.870 0.059 0.000 1.077 289 L CA 1.302 56.229 54.840 0.146 0.000 0.747 289 L CB -0.410 41.787 42.059 0.229 0.000 0.896 289 L HN 0.183 nan 8.230 nan 0.000 0.432 290 R N 0.145 120.633 120.500 -0.020 0.000 2.070 290 R HA -0.166 4.158 4.340 -0.026 0.000 0.233 290 R C 2.175 178.308 176.300 -0.278 0.000 1.137 290 R CA 1.484 57.353 56.100 -0.386 0.000 0.945 290 R CB -0.113 29.924 30.300 -0.439 0.000 0.845 290 R HN 0.319 nan 8.270 nan 0.000 0.430 291 E N 0.609 120.696 120.200 -0.190 0.000 2.204 291 E HA -0.210 4.125 4.350 -0.026 0.000 0.195 291 E C 1.828 178.273 176.600 -0.258 0.000 0.990 291 E CA 0.888 57.154 56.400 -0.223 0.000 0.821 291 E CB -0.015 29.587 29.700 -0.164 0.000 0.750 291 E HN 0.353 nan 8.360 nan 0.000 0.477 292 K N 0.893 121.164 120.400 -0.216 0.000 1.991 292 K HA -0.163 4.141 4.320 -0.026 0.000 0.212 292 K C 2.189 178.602 176.600 -0.312 0.000 1.049 292 K CA 1.391 57.501 56.287 -0.294 0.000 0.932 292 K CB -0.152 32.203 32.500 -0.240 0.000 0.717 292 K HN 0.045 nan 8.250 nan 0.000 0.441 293 A N 1.432 124.167 122.820 -0.142 0.000 1.903 293 A HA -0.227 4.078 4.320 -0.026 0.000 0.219 293 A C 2.086 179.521 177.584 -0.247 0.000 1.191 293 A CA 1.882 53.865 52.037 -0.089 0.000 0.638 293 A CB -0.904 18.097 19.000 0.002 0.000 0.823 293 A HN 0.441 nan 8.150 nan 0.000 0.451 294 L N 0.179 121.159 121.223 -0.405 0.000 2.013 294 L HA -0.109 4.216 4.340 -0.026 0.000 0.212 294 L C 2.388 178.994 176.870 -0.440 0.000 1.073 294 L CA 2.631 56.973 54.840 -0.831 0.000 0.753 294 L CB -1.247 40.206 42.059 -1.010 0.000 0.890 294 L HN 0.313 nan 8.230 nan 0.000 0.432 295 G N -1.899 106.661 108.800 -0.399 0.000 2.422 295 G HA2 -0.265 3.679 3.960 -0.026 0.000 0.218 295 G HA3 -0.265 3.679 3.960 -0.026 0.000 0.218 295 G C 1.468 176.177 174.900 -0.319 0.000 1.146 295 G CA 0.871 45.749 45.100 -0.370 0.000 0.769 295 G HN 0.576 nan 8.290 nan 0.000 0.547 296 H N -0.868 118.099 119.070 -0.172 0.000 2.389 296 H HA -0.004 4.537 4.556 -0.025 0.000 0.299 296 H C 2.361 177.628 175.328 -0.102 0.000 1.081 296 H CA 1.046 56.980 56.048 -0.189 0.000 1.345 296 H CB -0.241 29.401 29.762 -0.200 0.000 1.393 296 H HN 0.335 nan 8.280 nan 0.000 0.520 297 Y N 1.555 121.801 120.300 -0.090 0.000 2.200 297 Y HA -0.121 4.414 4.550 -0.026 0.000 0.290 297 Y C 2.493 178.342 175.900 -0.085 0.000 1.137 297 Y CA 0.618 58.699 58.100 -0.032 0.000 1.163 297 Y CB -0.279 38.338 38.460 0.262 0.000 0.988 297 Y HN 0.094 nan 8.280 nan 0.000 0.518 298 K N -0.139 120.256 120.400 -0.008 0.000 2.057 298 K HA -0.223 4.082 4.320 -0.026 0.000 0.207 298 K C 1.799 178.290 176.600 -0.181 0.000 1.049 298 K CA 1.655 57.853 56.287 -0.149 0.000 0.931 298 K CB -0.368 32.035 32.500 -0.162 0.000 0.714 298 K HN 0.242 nan 8.250 nan 0.000 0.440 299 D N 1.167 121.470 120.400 -0.162 0.000 2.116 299 D HA -0.183 4.441 4.640 -0.026 0.000 0.193 299 D C 1.718 177.901 176.300 -0.197 0.000 0.998 299 D CA 1.350 55.255 54.000 -0.159 0.000 0.836 299 D CB -0.031 40.683 40.800 -0.144 0.000 0.951 299 D HN 0.133 nan 8.370 nan 0.000 0.449 300 I N 0.249 120.644 120.570 -0.292 0.000 2.315 300 I HA -0.198 3.956 4.170 -0.026 0.000 0.248 300 I C 2.522 178.546 176.117 -0.156 0.000 1.117 300 I CA 0.840 61.934 61.300 -0.344 0.000 1.404 300 I CB -0.366 37.270 38.000 -0.606 0.000 1.071 300 I HN 0.093 nan 8.210 nan 0.000 0.419 301 A N 0.843 123.437 122.820 -0.377 0.000 1.892 301 A HA -0.317 3.987 4.320 -0.026 0.000 0.218 301 A C 2.377 179.860 177.584 -0.169 0.000 1.188 301 A CA 2.191 53.877 52.037 -0.584 0.000 0.631 301 A CB -0.640 17.769 19.000 -0.984 0.000 0.822 301 A HN 0.336 nan 8.150 nan 0.000 0.447 302 K N -0.709 119.604 120.400 -0.145 0.000 2.063 302 K HA -0.184 4.121 4.320 -0.026 0.000 0.208 302 K C 2.375 178.971 176.600 -0.007 0.000 1.048 302 K CA 1.579 57.829 56.287 -0.062 0.000 0.928 302 K CB -0.172 32.285 32.500 -0.072 0.000 0.713 302 K HN 0.484 nan 8.250 nan 0.000 0.442 303 R N 0.406 120.904 120.500 -0.004 0.000 2.080 303 R HA -0.123 4.202 4.340 -0.026 0.000 0.236 303 R C 2.413 178.759 176.300 0.077 0.000 1.137 303 R CA 1.654 57.781 56.100 0.044 0.000 0.943 303 R CB -0.484 29.872 30.300 0.093 0.000 0.846 303 R HN 0.214 nan 8.270 nan 0.000 0.431 304 L N 1.021 122.351 121.223 0.178 0.000 2.079 304 L HA -0.219 4.105 4.340 -0.026 0.000 0.210 304 L C 1.753 178.779 176.870 0.260 0.000 1.081 304 L CA 1.044 56.045 54.840 0.268 0.000 0.752 304 L CB -0.585 41.714 42.059 0.400 0.000 0.896 304 L HN 0.262 nan 8.230 nan 0.000 0.433 305 N N -0.030 118.793 118.700 0.206 0.000 2.396 305 N HA -0.114 4.611 4.740 -0.026 0.000 0.180 305 N C 1.238 176.787 175.510 0.065 0.000 1.028 305 N CA 0.913 54.043 53.050 0.133 0.000 0.893 305 N CB -0.177 38.354 38.487 0.073 0.000 0.967 305 N HN 0.455 nan 8.380 nan 0.000 0.440 306 N N 0.090 118.813 118.700 0.037 0.000 2.184 306 N HA 0.162 4.887 4.740 -0.026 0.000 0.206 306 N C -0.017 175.482 175.510 -0.019 0.000 1.151 306 N CA -0.101 52.954 53.050 0.007 0.000 0.878 306 N CB 1.459 39.945 38.487 -0.002 0.000 1.014 306 N HN 0.170 nan 8.380 nan 0.000 0.512 307 I N 2.863 123.398 120.570 -0.058 0.000 2.533 307 I HA -0.049 4.106 4.170 -0.026 0.000 0.284 307 I C 0.530 176.620 176.117 -0.044 0.000 1.109 307 I CA 0.151 61.366 61.300 -0.142 0.000 1.412 307 I CB 0.464 38.199 38.000 -0.443 0.000 1.396 307 I HN 0.115 nan 8.210 nan 0.000 0.543 308 N N 6.017 124.707 118.700 -0.016 0.000 2.167 308 N HA 0.130 4.855 4.740 -0.026 0.000 0.234 308 N C -0.638 174.907 175.510 0.059 0.000 1.312 308 N CA -0.624 52.447 53.050 0.034 0.000 0.861 308 N CB 0.444 38.950 38.487 0.032 0.000 1.217 308 N HN 0.610 nan 8.380 nan 0.000 0.504 309 K N -1.483 118.950 120.400 0.054 0.000 2.579 309 K HA 0.658 4.963 4.320 -0.026 0.000 0.284 309 K C -1.357 175.306 176.600 0.104 0.000 0.990 309 K CA -0.751 55.586 56.287 0.084 0.000 0.880 309 K CB 1.381 33.912 32.500 0.053 0.000 1.488 309 K HN 0.001 nan 8.250 nan 0.000 0.425 310 T N -1.595 113.044 114.554 0.141 0.000 2.865 310 T HA 0.675 5.010 4.350 -0.026 0.000 0.294 310 T C -0.635 174.113 174.700 0.080 0.000 1.119 310 T CA -0.943 61.257 62.100 0.166 0.000 1.007 310 T CB 0.987 70.112 68.868 0.427 0.000 1.225 310 T HN 0.537 nan 8.240 nan 0.000 0.515 311 I N 1.935 122.509 120.570 0.006 0.000 2.439 311 I HA 0.406 4.561 4.170 -0.026 0.000 0.285 311 I C -2.606 173.404 176.117 -0.177 0.000 1.021 311 I CA -2.708 58.545 61.300 -0.077 0.000 1.091 311 I CB 2.460 40.390 38.000 -0.118 0.000 1.242 311 I HN 0.429 nan 8.210 nan 0.000 0.439 312 P HA 0.050 nan 4.420 nan 0.000 0.270 312 P C 0.758 178.063 177.300 0.008 0.000 1.223 312 P CA -0.234 62.728 63.100 -0.230 0.000 0.785 312 P CB 0.644 32.120 31.700 -0.373 0.000 0.923 313 S N -0.047 115.687 115.700 0.057 0.000 2.419 313 S HA -0.158 4.296 4.470 -0.026 0.000 0.233 313 S C 1.646 176.359 174.600 0.189 0.000 1.016 313 S CA 1.528 59.794 58.200 0.109 0.000 0.974 313 S CB -1.451 61.792 63.200 0.072 0.000 0.786 313 S HN 0.541 nan 8.310 nan 0.000 0.492 314 S N -1.087 114.764 115.700 0.252 0.000 2.603 314 S HA 0.113 4.567 4.470 -0.026 0.000 0.220 314 S C 0.572 175.403 174.600 0.385 0.000 0.967 314 S CA -0.367 58.005 58.200 0.288 0.000 0.920 314 S CB -0.725 62.631 63.200 0.260 0.000 0.773 314 S HN 0.678 nan 8.310 nan 0.000 0.529 315 W N 2.768 124.120 121.300 0.086 0.000 3.438 315 W HA 0.426 5.070 4.660 -0.027 0.000 0.322 315 W C 1.553 178.150 176.519 0.129 0.000 1.261 315 W CA -1.714 55.668 57.345 0.062 0.000 1.788 315 W CB -0.900 28.583 29.460 0.039 0.000 1.065 315 W HN 0.454 nan 8.180 nan 0.000 0.715 316 I N -1.010 119.750 120.570 0.316 0.000 2.530 316 I HA -0.260 3.895 4.170 -0.026 0.000 0.257 316 I C 2.137 178.381 176.117 0.211 0.000 1.179 316 I CA 1.902 63.363 61.300 0.267 0.000 1.440 316 I CB -0.936 37.178 38.000 0.189 0.000 1.087 316 I HN -0.021 nan 8.210 nan 0.000 0.440 317 S N 0.775 116.550 115.700 0.124 0.000 2.561 317 S HA 0.010 4.465 4.470 -0.026 0.000 0.225 317 S C 1.445 176.099 174.600 0.089 0.000 0.977 317 S CA 0.463 58.708 58.200 0.076 0.000 0.926 317 S CB -0.602 62.601 63.200 0.005 0.000 0.769 317 S HN 0.502 nan 8.310 nan 0.000 0.533 318 N N 1.281 120.060 118.700 0.132 0.000 2.398 318 N HA 0.310 5.035 4.740 -0.026 0.000 0.188 318 N C 1.231 177.001 175.510 0.434 0.000 1.122 318 N CA 0.191 53.354 53.050 0.188 0.000 0.866 318 N CB -0.286 38.200 38.487 -0.002 0.000 0.970 318 N HN 0.485 nan 8.380 nan 0.000 0.462 319 I N 0.784 121.631 120.570 0.463 0.000 2.142 319 I HA -0.257 3.898 4.170 -0.026 0.000 0.240 319 I C 1.470 177.899 176.117 0.520 0.000 1.078 319 I CA 1.263 62.930 61.300 0.612 0.000 1.343 319 I CB -0.048 38.208 38.000 0.427 0.000 1.046 319 I HN -0.036 nan 8.210 nan 0.000 0.405 320 D N 0.659 121.251 120.400 0.321 0.000 2.178 320 D HA -0.191 4.433 4.640 -0.026 0.000 0.202 320 D C 2.045 178.459 176.300 0.190 0.000 0.974 320 D CA 1.000 55.152 54.000 0.253 0.000 0.841 320 D CB -0.194 40.708 40.800 0.171 0.000 0.953 320 D HN 0.303 nan 8.370 nan 0.000 0.478 321 K N -0.334 120.139 120.400 0.121 0.000 2.057 321 K HA -0.188 4.117 4.320 -0.026 0.000 0.207 321 K C 1.759 178.248 176.600 -0.184 0.000 1.049 321 K CA 1.138 57.386 56.287 -0.064 0.000 0.931 321 K CB -0.147 32.263 32.500 -0.150 0.000 0.714 321 K HN 0.136 nan 8.250 nan 0.000 0.440 322 Y N 0.802 121.103 120.300 0.002 0.000 2.448 322 Y HA 0.068 4.602 4.550 -0.026 0.000 0.289 322 Y C 1.952 177.906 175.900 0.091 0.000 1.114 322 Y CA 0.833 58.812 58.100 -0.201 0.000 1.235 322 Y CB 0.313 38.499 38.460 -0.457 0.000 1.045 322 Y HN 0.006 nan 8.280 nan 0.000 0.554 323 K N 0.284 120.993 120.400 0.514 0.000 2.097 323 K HA -0.211 4.094 4.320 -0.026 0.000 0.206 323 K C 2.085 178.827 176.600 0.236 0.000 1.049 323 K CA 1.461 58.049 56.287 0.503 0.000 0.933 323 K CB -0.026 32.787 32.500 0.521 0.000 0.717 323 K HN 0.162 nan 8.250 nan 0.000 0.442 324 K N 1.268 121.758 120.400 0.150 0.000 2.031 324 K HA -0.074 4.230 4.320 -0.026 0.000 0.205 324 K C 2.038 178.611 176.600 -0.045 0.000 1.049 324 K CA 0.971 57.303 56.287 0.076 0.000 0.939 324 K CB -0.016 32.519 32.500 0.059 0.000 0.717 324 K HN 0.009 nan 8.250 nan 0.000 0.438 325 I N 0.667 121.114 120.570 -0.205 0.000 2.163 325 I HA -0.296 3.859 4.170 -0.026 0.000 0.243 325 I C 1.915 177.878 176.117 -0.256 0.000 1.085 325 I CA 1.406 62.495 61.300 -0.352 0.000 1.347 325 I CB -0.229 37.351 38.000 -0.700 0.000 1.044 325 I HN 0.111 nan 8.210 nan 0.000 0.408 326 F N 0.579 120.592 119.950 0.105 0.000 2.234 326 F HA -0.133 4.378 4.527 -0.026 0.000 0.296 326 F C 2.944 178.757 175.800 0.022 0.000 1.089 326 F CA 1.150 59.251 58.000 0.168 0.000 1.343 326 F CB -1.278 38.019 39.000 0.495 0.000 1.040 326 F HN 0.109 nan 8.300 nan 0.000 0.498 327 S N -0.057 115.691 115.700 0.081 0.000 2.400 327 S HA -0.211 4.244 4.470 -0.026 0.000 0.232 327 S C 1.736 176.267 174.600 -0.115 0.000 1.025 327 S CA 1.521 59.627 58.200 -0.157 0.000 0.993 327 S CB -0.650 62.195 63.200 -0.592 0.000 0.808 327 S HN 0.529 nan 8.310 nan 0.000 0.478 328 E N 1.389 121.564 120.200 -0.041 0.000 2.072 328 E HA -0.077 4.258 4.350 -0.026 0.000 0.190 328 E C 2.180 178.756 176.600 -0.040 0.000 0.982 328 E CA 0.954 57.348 56.400 -0.010 0.000 0.803 328 E CB -0.177 29.528 29.700 0.008 0.000 0.755 328 E HN 0.661 nan 8.360 nan 0.000 0.453 329 K N 0.601 120.940 120.400 -0.103 0.000 2.032 329 K HA -0.190 4.115 4.320 -0.026 0.000 0.209 329 K C 1.413 177.865 176.600 -0.247 0.000 1.048 329 K CA 1.484 57.664 56.287 -0.179 0.000 0.927 329 K CB -0.115 32.149 32.500 -0.394 0.000 0.712 329 K HN 0.141 nan 8.250 nan 0.000 0.441 330 Y N 0.745 120.862 120.300 -0.304 0.000 2.490 330 Y HA 0.115 4.651 4.550 -0.024 0.000 0.281 330 Y C 0.073 175.760 175.900 -0.355 0.000 1.174 330 Y CA 0.084 57.858 58.100 -0.542 0.000 1.295 330 Y CB 0.099 37.757 38.460 -1.337 0.000 1.062 330 Y HN 0.229 nan 8.280 nan 0.000 0.522 331 N N -1.100 117.545 118.700 -0.093 0.000 2.780 331 N HA -0.193 4.532 4.740 -0.026 0.000 0.248 331 N C -1.022 174.643 175.510 0.258 0.000 1.102 331 N CA 0.483 53.601 53.050 0.113 0.000 0.697 331 N CB -2.102 36.508 38.487 0.206 0.000 1.028 331 N HN 0.090 nan 8.380 nan 0.000 0.554 332 F N 0.783 120.884 119.950 0.252 0.000 2.450 332 F HA 0.298 4.810 4.527 -0.024 0.000 0.339 332 F C 1.496 177.467 175.800 0.284 0.000 1.146 332 F CA -0.497 57.660 58.000 0.262 0.000 1.267 332 F CB 0.406 39.550 39.000 0.241 0.000 1.178 332 F HN -0.076 nan 8.300 nan 0.000 0.585 333 D N 0.508 121.200 120.400 0.487 0.000 2.440 333 D HA 0.337 4.962 4.640 -0.026 0.000 0.258 333 D C -0.340 176.171 176.300 0.351 0.000 1.092 333 D CA -0.525 53.683 54.000 0.347 0.000 1.016 333 D CB 0.979 41.917 40.800 0.230 0.000 1.141 333 D HN 0.252 nan 8.370 nan 0.000 0.552 334 K N 0.838 121.363 120.400 0.208 0.000 2.110 334 K HA 0.289 4.594 4.320 -0.026 0.000 0.263 334 K C -0.341 176.287 176.600 0.046 0.000 0.975 334 K CA -0.725 55.594 56.287 0.053 0.000 0.895 334 K CB 1.225 33.702 32.500 -0.038 0.000 1.060 334 K HN 0.453 nan 8.250 nan 0.000 0.448 335 D N 0.028 120.428 120.400 0.000 0.000 2.478 335 D HA -0.037 4.588 4.640 -0.026 0.000 0.269 335 D C 0.585 176.877 176.300 -0.013 0.000 1.232 335 D CA -0.465 53.535 54.000 0.001 0.000 1.059 335 D CB 0.112 40.908 40.800 -0.007 0.000 1.104 335 D HN 0.508 nan 8.370 nan 0.000 0.566 336 N N -2.109 116.586 118.700 -0.008 0.000 2.520 336 N HA -0.129 4.596 4.740 -0.026 0.000 0.185 336 N C 1.083 176.581 175.510 -0.020 0.000 1.068 336 N CA 1.340 54.385 53.050 -0.009 0.000 0.911 336 N CB -0.549 37.936 38.487 -0.003 0.000 0.961 336 N HN 0.545 nan 8.380 nan 0.000 0.446 337 T N -5.272 109.265 114.554 -0.030 0.000 3.069 337 T HA 0.411 4.746 4.350 -0.026 0.000 0.252 337 T C 1.411 176.075 174.700 -0.060 0.000 1.053 337 T CA 0.015 62.093 62.100 -0.036 0.000 0.964 337 T CB -0.121 68.728 68.868 -0.032 0.000 1.005 337 T HN 0.369 nan 8.240 nan 0.000 0.532 338 G N 1.557 110.308 108.800 -0.083 0.000 2.141 338 G HA2 -0.228 3.717 3.960 -0.026 0.000 0.242 338 G HA3 -0.228 3.717 3.960 -0.026 0.000 0.242 338 G C -0.173 174.580 174.900 -0.245 0.000 0.982 338 G CA -0.315 44.700 45.100 -0.142 0.000 0.662 338 G HN 0.583 nan 8.290 nan 0.000 0.527 339 N N 0.146 118.736 118.700 -0.182 0.000 2.499 339 N HA 0.533 5.258 4.740 -0.026 0.000 0.281 339 N C 0.217 175.609 175.510 -0.196 0.000 1.098 339 N CA -0.247 52.693 53.050 -0.184 0.000 0.979 339 N CB 0.297 38.738 38.487 -0.076 0.000 1.121 339 N HN 0.059 nan 8.380 nan 0.000 0.466 340 F N 0.799 120.762 119.950 0.022 0.000 2.529 340 F HA 0.179 4.692 4.527 -0.025 0.000 0.365 340 F C 1.073 176.790 175.800 -0.138 0.000 1.102 340 F CA -0.426 57.575 58.000 0.002 0.000 1.271 340 F CB 0.304 39.333 39.000 0.049 0.000 1.120 340 F HN 0.090 nan 8.300 nan 0.000 0.579 341 V N 0.723 120.686 119.914 0.083 0.000 3.007 341 V HA 0.661 4.766 4.120 -0.026 0.000 0.311 341 V C -0.904 175.201 176.094 0.018 0.000 1.120 341 V CA -1.132 61.150 62.300 -0.031 0.000 0.980 341 V CB 1.534 33.368 31.823 0.019 0.000 1.033 341 V HN 0.390 nan 8.190 nan 0.000 0.429 342 V N 3.975 123.880 119.914 -0.016 0.000 2.427 342 V HA 0.271 4.375 4.120 -0.026 0.000 0.268 342 V C 0.545 176.743 176.094 0.174 0.000 1.046 342 V CA -0.097 62.307 62.300 0.174 0.000 0.970 342 V CB 0.755 32.640 31.823 0.103 0.000 1.001 342 V HN 1.008 nan 8.190 nan 0.000 0.476 343 N N 5.145 124.000 118.700 0.257 0.000 2.411 343 N HA 0.126 4.850 4.740 -0.026 0.000 0.259 343 N C 0.962 176.606 175.510 0.223 0.000 1.103 343 N CA -0.082 53.089 53.050 0.201 0.000 0.954 343 N CB 1.306 39.917 38.487 0.207 0.000 1.085 343 N HN 0.740 nan 8.380 nan 0.000 0.485 344 I N 3.132 123.794 120.570 0.153 0.000 2.286 344 I HA -0.264 3.890 4.170 -0.026 0.000 0.248 344 I C 0.892 177.146 176.117 0.228 0.000 1.115 344 I CA 1.274 62.673 61.300 0.164 0.000 1.392 344 I CB 0.183 38.223 38.000 0.067 0.000 1.065 344 I HN 0.512 nan 8.210 nan 0.000 0.418 345 D N 1.073 121.578 120.400 0.175 0.000 2.117 345 D HA -0.196 4.428 4.640 -0.026 0.000 0.197 345 D C 2.133 178.546 176.300 0.188 0.000 0.987 345 D CA 1.296 55.393 54.000 0.161 0.000 0.829 345 D CB -0.158 40.715 40.800 0.121 0.000 0.961 345 D HN 0.410 nan 8.370 nan 0.000 0.460 346 K N -0.143 120.387 120.400 0.216 0.000 2.097 346 K HA -0.107 4.198 4.320 -0.026 0.000 0.205 346 K C 2.102 178.869 176.600 0.279 0.000 1.050 346 K CA 0.451 56.876 56.287 0.230 0.000 0.938 346 K CB -0.247 32.400 32.500 0.245 0.000 0.718 346 K HN 0.105 nan 8.250 nan 0.000 0.442 347 F N 2.916 122.990 119.950 0.208 0.000 2.102 347 F HA -0.219 4.293 4.527 -0.025 0.000 0.298 347 F C 1.760 177.665 175.800 0.175 0.000 1.105 347 F CA 1.484 59.617 58.000 0.222 0.000 1.239 347 F CB -0.207 38.897 39.000 0.174 0.000 0.991 347 F HN 0.003 nan 8.300 nan 0.000 0.474 348 N N 0.337 119.189 118.700 0.254 0.000 2.104 348 N HA -0.165 4.560 4.740 -0.026 0.000 0.190 348 N C 2.026 177.571 175.510 0.058 0.000 1.024 348 N CA 1.615 54.743 53.050 0.129 0.000 0.853 348 N CB -0.707 37.887 38.487 0.178 0.000 1.008 348 N HN 0.296 nan 8.380 nan 0.000 0.424 349 S N 1.105 116.856 115.700 0.084 0.000 2.356 349 S HA -0.083 4.372 4.470 -0.026 0.000 0.223 349 S C 1.940 176.568 174.600 0.046 0.000 1.032 349 S CA 0.556 58.802 58.200 0.078 0.000 1.005 349 S CB -0.403 62.861 63.200 0.107 0.000 0.867 349 S HN 0.229 nan 8.310 nan 0.000 0.449 350 L N 0.760 122.003 121.223 0.033 0.000 1.989 350 L HA -0.102 4.222 4.340 -0.026 0.000 0.211 350 L C 2.082 178.854 176.870 -0.162 0.000 1.071 350 L CA 1.836 56.663 54.840 -0.020 0.000 0.749 350 L CB -0.938 41.158 42.059 0.062 0.000 0.890 350 L HN 0.360 nan 8.230 nan 0.000 0.431 351 Y N -0.436 119.620 120.300 -0.407 0.000 2.181 351 Y HA -0.230 4.306 4.550 -0.024 0.000 0.288 351 Y C 2.612 178.381 175.900 -0.218 0.000 1.146 351 Y CA 1.936 59.771 58.100 -0.441 0.000 1.164 351 Y CB -0.299 37.705 38.460 -0.761 0.000 0.982 351 Y HN 0.264 nan 8.280 nan 0.000 0.515 352 S N 0.005 115.683 115.700 -0.036 0.000 2.383 352 S HA -0.177 4.278 4.470 -0.026 0.000 0.227 352 S C 1.502 176.050 174.600 -0.086 0.000 1.026 352 S CA 1.342 59.524 58.200 -0.029 0.000 0.981 352 S CB -0.360 62.870 63.200 0.049 0.000 0.818 352 S HN 0.521 nan 8.310 nan 0.000 0.472 353 D N 1.591 121.942 120.400 -0.081 0.000 2.084 353 D HA -0.033 4.591 4.640 -0.026 0.000 0.194 353 D C 1.874 178.071 176.300 -0.172 0.000 0.990 353 D CA 0.878 54.841 54.000 -0.063 0.000 0.826 353 D CB -0.360 40.452 40.800 0.019 0.000 0.971 353 D HN 0.282 nan 8.370 nan 0.000 0.453 354 L N 0.029 121.054 121.223 -0.330 0.000 2.131 354 L HA -0.114 4.211 4.340 -0.026 0.000 0.210 354 L C 2.046 178.828 176.870 -0.147 0.000 1.092 354 L CA 1.604 56.245 54.840 -0.333 0.000 0.759 354 L CB -0.468 41.340 42.059 -0.419 0.000 0.903 354 L HN 0.182 nan 8.230 nan 0.000 0.435 355 T N -6.086 108.312 114.554 -0.260 0.000 3.040 355 T HA 0.142 4.476 4.350 -0.026 0.000 0.266 355 T C 0.948 175.643 174.700 -0.007 0.000 1.005 355 T CA 0.102 62.110 62.100 -0.154 0.000 0.906 355 T CB 0.342 68.938 68.868 -0.453 0.000 1.082 355 T HN 0.173 nan 8.240 nan 0.000 0.531 356 N N 0.051 118.714 118.700 -0.060 0.000 2.690 356 N HA 0.186 4.910 4.740 -0.026 0.000 0.262 356 N C 1.382 176.837 175.510 -0.091 0.000 0.936 356 N CA 0.625 53.638 53.050 -0.063 0.000 0.990 356 N CB 0.003 38.466 38.487 -0.040 0.000 1.677 356 N HN 0.025 nan 8.380 nan 0.000 0.826 357 V N 1.623 121.499 119.914 -0.063 0.000 2.295 357 V HA 0.003 4.108 4.120 -0.026 0.000 0.246 357 V C 0.834 176.882 176.094 -0.076 0.000 1.049 357 V CA 1.083 63.354 62.300 -0.048 0.000 1.024 357 V CB -0.418 31.415 31.823 0.016 0.000 0.648 357 V HN 0.365 nan 8.190 nan 0.000 0.447 358 M N 2.304 121.880 119.600 -0.040 0.000 2.775 358 M HA 0.291 4.756 4.480 -0.026 0.000 0.313 358 M C -0.036 176.122 176.300 -0.236 0.000 1.429 358 M CA 0.602 55.903 55.300 0.001 0.000 1.494 358 M CB -0.630 32.026 32.600 0.093 0.000 1.274 358 M HN 0.513 nan 8.290 nan 0.000 0.491 359 S N -0.371 114.912 115.700 -0.695 0.000 2.550 359 S HA 0.383 4.837 4.470 -0.026 0.000 0.270 359 S C 0.575 174.503 174.600 -1.121 0.000 1.145 359 S CA -0.954 56.845 58.200 -0.668 0.000 0.852 359 S CB 2.287 65.255 63.200 -0.386 0.000 1.119 359 S HN 0.617 nan 8.310 nan 0.000 0.465 360 E N 0.637 120.418 120.200 -0.697 0.000 2.070 360 E HA -0.201 4.134 4.350 -0.026 0.000 0.197 360 E C 1.893 178.169 176.600 -0.540 0.000 1.004 360 E CA 2.204 58.313 56.400 -0.485 0.000 0.805 360 E CB -0.296 29.279 29.700 -0.208 0.000 0.744 360 E HN 0.700 nan 8.360 nan 0.000 0.451 361 V N -1.539 117.952 119.914 -0.705 0.000 2.594 361 V HA -0.160 3.945 4.120 -0.026 0.000 0.253 361 V C 2.169 178.066 176.094 -0.329 0.000 1.069 361 V CA 1.452 63.434 62.300 -0.531 0.000 1.082 361 V CB -0.428 31.079 31.823 -0.527 0.000 0.680 361 V HN 0.130 nan 8.190 nan 0.000 0.469 362 V N -0.296 119.392 119.914 -0.376 0.000 2.379 362 V HA -0.145 3.960 4.120 -0.026 0.000 0.245 362 V C 2.535 178.592 176.094 -0.062 0.000 1.044 362 V CA 1.972 64.131 62.300 -0.235 0.000 1.036 362 V CB -0.962 30.709 31.823 -0.252 0.000 0.664 362 V HN 0.536 nan 8.190 nan 0.000 0.453 363 Y N 0.334 120.615 120.300 -0.031 0.000 2.181 363 Y HA -0.169 4.369 4.550 -0.020 0.000 0.288 363 Y C 2.955 178.925 175.900 0.116 0.000 1.146 363 Y CA 1.091 59.247 58.100 0.093 0.000 1.164 363 Y CB -1.423 37.021 38.460 -0.026 0.000 0.982 363 Y HN 0.252 nan 8.280 nan 0.000 0.515 364 S N -0.763 115.001 115.700 0.107 0.000 2.370 364 S HA -0.234 4.221 4.470 -0.026 0.000 0.226 364 S C 2.505 177.128 174.600 0.039 0.000 1.033 364 S CA 1.619 59.841 58.200 0.038 0.000 1.011 364 S CB -0.626 62.525 63.200 -0.081 0.000 0.852 364 S HN 0.499 nan 8.310 nan 0.000 0.457 365 S N 0.086 115.786 115.700 -0.001 0.000 2.355 365 S HA -0.064 4.391 4.470 -0.026 0.000 0.222 365 S C 2.066 176.660 174.600 -0.010 0.000 1.031 365 S CA 1.085 59.272 58.200 -0.023 0.000 0.993 365 S CB -0.508 62.659 63.200 -0.055 0.000 0.859 365 S HN 0.564 nan 8.310 nan 0.000 0.453 366 Q N -0.577 119.236 119.800 0.021 0.000 2.230 366 Q HA 0.028 4.353 4.340 -0.026 0.000 0.202 366 Q C 1.025 176.878 176.000 -0.245 0.000 0.963 366 Q CA 1.085 56.826 55.803 -0.103 0.000 0.866 366 Q CB -0.221 28.452 28.738 -0.108 0.000 0.931 366 Q HN 0.783 nan 8.270 nan 0.000 0.452 367 Y N 0.425 120.708 120.300 -0.029 0.000 2.457 367 Y HA 0.112 4.646 4.550 -0.028 0.000 0.263 367 Y C 0.097 175.972 175.900 -0.041 0.000 1.164 367 Y CA -0.438 57.636 58.100 -0.042 0.000 1.274 367 Y CB 0.375 38.810 38.460 -0.042 0.000 1.097 367 Y HN 0.075 nan 8.280 nan 0.000 0.523 368 N N 0.526 119.257 118.700 0.052 0.000 2.727 368 N HA -0.140 4.584 4.740 -0.026 0.000 0.251 368 N C -1.015 174.523 175.510 0.046 0.000 1.040 368 N CA 1.074 54.138 53.050 0.023 0.000 0.712 368 N CB -1.559 36.926 38.487 -0.003 0.000 0.912 368 N HN 0.256 nan 8.380 nan 0.000 0.545 369 V N -3.154 116.796 119.914 0.061 0.000 2.823 369 V HA 0.599 4.703 4.120 -0.026 0.000 0.312 369 V C 0.533 176.648 176.094 0.033 0.000 1.072 369 V CA -1.252 61.090 62.300 0.069 0.000 0.937 369 V CB 2.475 34.356 31.823 0.097 0.000 1.013 369 V HN 0.162 nan 8.190 nan 0.000 0.430 370 K N 2.671 123.093 120.400 0.036 0.000 2.326 370 K HA 0.485 4.789 4.320 -0.026 0.000 0.275 370 K C -0.382 176.285 176.600 0.111 0.000 1.018 370 K CA 0.161 56.451 56.287 0.006 0.000 0.962 370 K CB 0.578 32.982 32.500 -0.161 0.000 0.953 370 K HN 0.976 nan 8.250 nan 0.000 0.475 371 N N 0.629 119.278 118.700 -0.084 0.000 2.610 371 N HA 0.239 4.964 4.740 -0.026 0.000 0.264 371 N C -1.742 173.204 175.510 -0.940 0.000 1.348 371 N CA -0.922 51.872 53.050 -0.428 0.000 0.819 371 N CB 1.115 39.477 38.487 -0.208 0.000 1.521 371 N HN 0.583 nan 8.380 nan 0.000 0.497 372 R N -0.022 119.701 120.500 -1.295 0.000 2.738 372 R HA 0.222 4.547 4.340 -0.026 0.000 0.268 372 R C -0.153 175.964 176.300 -0.305 0.000 1.062 372 R CA 0.287 55.841 56.100 -0.911 0.000 1.158 372 R CB 0.044 29.981 30.300 -0.604 0.000 1.046 372 R HN 0.580 nan 8.270 nan 0.000 0.493 373 T N 0.637 115.025 114.554 -0.276 0.000 2.809 373 T HA 0.018 4.352 4.350 -0.026 0.000 0.260 373 T C 0.222 174.647 174.700 -0.458 0.000 1.039 373 T CA 0.879 62.775 62.100 -0.340 0.000 1.141 373 T CB -0.175 68.457 68.868 -0.393 0.000 0.869 373 T HN 0.556 nan 8.240 nan 0.000 0.437 374 H N -1.426 117.445 119.070 -0.332 0.000 2.797 374 H HA 0.253 4.794 4.556 -0.025 0.000 0.372 374 H C 0.302 174.793 175.328 -1.396 0.000 1.168 374 H CA -1.047 54.470 56.048 -0.886 0.000 1.163 374 H CB 1.166 30.061 29.762 -1.446 0.000 1.778 374 H HN -0.032 nan 8.280 nan 0.000 0.551 375 Y N 2.148 121.347 120.300 -1.835 0.000 2.193 375 Y HA -0.271 4.263 4.550 -0.027 0.000 0.285 375 Y C 1.517 177.129 175.900 -0.480 0.000 1.166 375 Y CA 1.960 59.354 58.100 -1.176 0.000 1.181 375 Y CB -0.281 37.839 38.460 -0.567 0.000 0.976 375 Y HN 0.513 nan 8.280 nan 0.000 0.520 376 F N -1.471 118.308 119.950 -0.285 0.000 2.660 376 F HA 0.459 4.971 4.527 -0.025 0.000 0.302 376 F C 0.717 176.397 175.800 -0.199 0.000 1.103 376 F CA -0.794 57.078 58.000 -0.213 0.000 1.340 376 F CB -1.186 37.777 39.000 -0.063 0.000 1.048 376 F HN -0.292 nan 8.300 nan 0.000 0.551 377 S N 2.123 117.585 115.700 -0.395 0.000 2.568 377 S HA 0.157 4.611 4.470 -0.026 0.000 0.282 377 S C 0.600 175.000 174.600 -0.333 0.000 1.338 377 S CA -0.769 57.282 58.200 -0.248 0.000 1.045 377 S CB 0.388 63.440 63.200 -0.245 0.000 0.873 377 S HN 0.628 nan 8.310 nan 0.000 0.516 378 R N 2.190 122.557 120.500 -0.221 0.000 2.707 378 R HA 0.309 4.634 4.340 -0.026 0.000 0.270 378 R C -0.553 175.470 176.300 -0.463 0.000 1.083 378 R CA -0.229 55.679 56.100 -0.320 0.000 1.182 378 R CB 0.324 30.476 30.300 -0.246 0.000 1.084 378 R HN 0.611 nan 8.270 nan 0.000 0.528 379 H N -0.098 118.858 119.070 -0.190 0.000 2.670 379 H HA 0.364 4.905 4.556 -0.025 0.000 0.361 379 H C -0.734 174.242 175.328 -0.586 0.000 1.169 379 H CA -0.551 55.423 56.048 -0.124 0.000 1.198 379 H CB 1.313 31.096 29.762 0.036 0.000 1.700 379 H HN 0.577 nan 8.280 nan 0.000 0.542 380 Y N -0.700 119.576 120.300 -0.040 0.000 2.876 380 Y HA 0.293 4.827 4.550 -0.026 0.000 0.318 380 Y C 0.533 176.454 175.900 0.035 0.000 1.275 380 Y CA -1.039 56.893 58.100 -0.279 0.000 1.144 380 Y CB 0.856 39.207 38.460 -0.181 0.000 1.376 380 Y HN 0.233 nan 8.280 nan 0.000 0.589 381 L N 4.416 125.809 121.223 0.283 0.000 2.499 381 L HA 0.111 4.435 4.340 -0.026 0.000 0.273 381 L C -2.163 174.816 176.870 0.181 0.000 1.195 381 L CA -1.516 53.514 54.840 0.317 0.000 0.882 381 L CB 0.074 42.267 42.059 0.223 0.000 1.133 381 L HN 0.236 nan 8.230 nan 0.000 0.483 382 P HA 0.260 nan 4.420 nan 0.000 0.276 382 P C -0.853 176.460 177.300 0.022 0.000 1.252 382 P CA -0.274 62.874 63.100 0.080 0.000 0.802 382 P CB 1.647 33.393 31.700 0.078 0.000 1.035 383 V N -2.264 117.642 119.914 -0.013 0.000 3.158 383 V HA 0.730 4.834 4.120 -0.026 0.000 0.311 383 V C -1.154 174.908 176.094 -0.052 0.000 1.181 383 V CA -1.018 61.254 62.300 -0.047 0.000 1.054 383 V CB 1.976 33.736 31.823 -0.104 0.000 1.085 383 V HN 0.455 nan 8.190 nan 0.000 0.446 384 F N 0.719 120.519 119.950 -0.250 0.000 2.551 384 F HA 0.935 5.448 4.527 -0.023 0.000 0.316 384 F C -0.156 175.486 175.800 -0.264 0.000 1.089 384 F CA -0.066 57.716 58.000 -0.363 0.000 0.915 384 F CB 1.701 40.444 39.000 -0.428 0.000 1.186 384 F HN 1.088 nan 8.300 nan 0.000 0.456 385 A N 3.931 126.104 122.820 -1.079 0.000 2.486 385 A HA 0.458 4.763 4.320 -0.026 0.000 0.300 385 A C -1.631 175.476 177.584 -0.797 0.000 1.048 385 A CA -0.890 50.760 52.037 -0.644 0.000 0.696 385 A CB 1.213 20.109 19.000 -0.174 0.000 1.278 385 A HN 0.708 nan 8.150 nan 0.000 0.405 386 N N 2.087 120.565 118.700 -0.370 0.000 2.605 386 N HA 0.145 4.869 4.740 -0.026 0.000 0.258 386 N C 0.815 176.239 175.510 -0.145 0.000 1.156 386 N CA -0.313 52.606 53.050 -0.217 0.000 1.008 386 N CB -0.193 38.283 38.487 -0.019 0.000 1.354 386 N HN 0.631 nan 8.380 nan 0.000 0.509 387 I N 0.045 120.463 120.570 -0.254 0.000 3.176 387 I HA -0.040 4.114 4.170 -0.026 0.000 0.275 387 I C 0.773 176.815 176.117 -0.125 0.000 1.298 387 I CA 0.683 61.801 61.300 -0.303 0.000 1.445 387 I CB -0.017 37.551 38.000 -0.720 0.000 1.075 387 I HN 0.317 nan 8.210 nan 0.000 0.482 388 L N 0.633 121.809 121.223 -0.078 0.000 2.492 388 L HA 0.101 4.426 4.340 -0.026 0.000 0.223 388 L C 0.642 177.519 176.870 0.012 0.000 1.132 388 L CA 0.330 55.158 54.840 -0.021 0.000 0.850 388 L CB -0.580 41.471 42.059 -0.013 0.000 0.966 388 L HN 0.272 nan 8.230 nan 0.000 0.454 389 D N 0.703 121.116 120.400 0.022 0.000 2.336 389 D HA -0.014 4.611 4.640 -0.026 0.000 0.249 389 D C 0.477 176.808 176.300 0.052 0.000 1.213 389 D CA 0.004 54.027 54.000 0.039 0.000 0.870 389 D CB 1.194 42.023 40.800 0.049 0.000 1.076 389 D HN -0.017 nan 8.370 nan 0.000 0.483 390 D N 2.728 123.151 120.400 0.039 0.000 2.348 390 D HA -0.096 4.529 4.640 -0.026 0.000 0.216 390 D C 1.014 177.338 176.300 0.040 0.000 0.970 390 D CA 0.381 54.399 54.000 0.030 0.000 0.889 390 D CB 0.284 41.092 40.800 0.013 0.000 0.912 390 D HN 0.418 nan 8.370 nan 0.000 0.524 391 N N 0.022 118.754 118.700 0.054 0.000 2.512 391 N HA 0.001 4.726 4.740 -0.026 0.000 0.183 391 N C 1.618 177.199 175.510 0.118 0.000 1.073 391 N CA 0.328 53.420 53.050 0.071 0.000 0.911 391 N CB 0.529 39.054 38.487 0.063 0.000 0.964 391 N HN 0.362 nan 8.380 nan 0.000 0.447 392 I N -2.168 118.479 120.570 0.129 0.000 3.565 392 I HA 0.061 4.215 4.170 -0.026 0.000 0.287 392 I C -0.416 175.838 176.117 0.228 0.000 1.193 392 I CA 0.127 61.551 61.300 0.206 0.000 1.402 392 I CB 0.579 38.694 38.000 0.192 0.000 1.284 392 I HN -0.105 nan 8.210 nan 0.000 0.454 393 Y N 1.668 121.927 120.300 -0.070 0.000 2.362 393 Y HA 0.351 4.878 4.550 -0.039 0.000 0.326 393 Y C -0.280 175.518 175.900 -0.170 0.000 1.083 393 Y CA -0.998 56.944 58.100 -0.264 0.000 1.073 393 Y CB 1.384 39.543 38.460 -0.502 0.000 1.211 393 Y HN -0.030 nan 8.280 nan 0.000 0.433 394 T N 2.273 116.583 114.554 -0.407 0.000 2.950 394 T HA 0.434 4.769 4.350 -0.026 0.000 0.288 394 T C 1.104 175.596 174.700 -0.346 0.000 1.035 394 T CA -0.721 61.227 62.100 -0.254 0.000 1.028 394 T CB 1.513 70.288 68.868 -0.155 0.000 1.109 394 T HN 0.650 nan 8.240 nan 0.000 0.514 395 I N 0.330 120.811 120.570 -0.148 0.000 2.163 395 I HA -0.156 3.999 4.170 -0.026 0.000 0.243 395 I C 3.032 179.073 176.117 -0.127 0.000 1.085 395 I CA 1.480 62.720 61.300 -0.101 0.000 1.347 395 I CB -0.279 37.698 38.000 -0.038 0.000 1.044 395 I HN 0.730 nan 8.210 nan 0.000 0.408 396 R N 0.452 120.882 120.500 -0.117 0.000 2.075 396 R HA -0.152 4.173 4.340 -0.026 0.000 0.232 396 R C 0.963 177.193 176.300 -0.117 0.000 1.126 396 R CA 1.818 57.863 56.100 -0.092 0.000 0.963 396 R CB 0.111 30.367 30.300 -0.072 0.000 0.858 396 R HN 0.338 nan 8.270 nan 0.000 0.435 397 D N -1.476 118.814 120.400 -0.184 0.000 2.500 397 D HA 0.178 4.803 4.640 -0.026 0.000 0.217 397 D C 0.817 176.932 176.300 -0.308 0.000 1.159 397 D CA 0.743 54.638 54.000 -0.175 0.000 0.828 397 D CB 1.146 41.882 40.800 -0.106 0.000 1.039 397 D HN 0.402 nan 8.370 nan 0.000 0.512 398 G N 1.735 110.136 108.800 -0.664 0.000 2.611 398 G HA2 -0.386 3.559 3.960 -0.026 0.000 0.301 398 G HA3 -0.386 3.559 3.960 -0.026 0.000 0.301 398 G C 0.689 175.055 174.900 -0.890 0.000 1.233 398 G CA 0.280 44.575 45.100 -1.342 0.000 0.993 398 G HN 0.203 nan 8.290 nan 0.000 0.553 399 F N 1.933 121.757 119.950 -0.210 0.000 2.661 399 F HA 0.182 4.700 4.527 -0.015 0.000 0.298 399 F C 1.902 177.676 175.800 -0.044 0.000 1.137 399 F CA 0.940 58.918 58.000 -0.037 0.000 1.454 399 F CB -0.001 38.995 39.000 -0.005 0.000 1.103 399 F HN 0.129 nan 8.300 nan 0.000 0.577 400 N N 1.822 120.588 118.700 0.110 0.000 3.331 400 N HA 0.176 4.900 4.740 -0.026 0.000 0.303 400 N C -0.148 175.431 175.510 0.115 0.000 1.326 400 N CA 0.126 53.256 53.050 0.134 0.000 1.207 400 N CB 0.000 38.548 38.487 0.101 0.000 1.477 400 N HN 0.177 nan 8.380 nan 0.000 0.541 401 L N -0.109 121.219 121.223 0.174 0.000 2.475 401 L HA 0.181 4.506 4.340 -0.026 0.000 0.253 401 L C 2.124 179.065 176.870 0.117 0.000 1.198 401 L CA -0.374 54.539 54.840 0.121 0.000 0.814 401 L CB 0.361 42.506 42.059 0.143 0.000 1.134 401 L HN 0.243 nan 8.230 nan 0.000 0.478 402 T N -2.992 111.589 114.554 0.046 0.000 2.962 402 T HA -0.150 4.185 4.350 -0.026 0.000 0.270 402 T C 0.932 175.609 174.700 -0.039 0.000 1.088 402 T CA 0.234 62.340 62.100 0.010 0.000 1.127 402 T CB -0.463 68.400 68.868 -0.008 0.000 0.883 402 T HN 0.631 nan 8.240 nan 0.000 0.493 403 N N 2.169 120.849 118.700 -0.033 0.000 2.301 403 N HA -0.125 4.599 4.740 -0.026 0.000 0.267 403 N C -0.122 175.131 175.510 -0.429 0.000 1.304 403 N CA 0.611 53.582 53.050 -0.131 0.000 0.851 403 N CB 0.073 38.546 38.487 -0.024 0.000 1.070 403 N HN 0.414 nan 8.380 nan 0.000 0.483 404 K N 2.108 122.246 120.400 -0.437 0.000 3.349 404 K HA -0.211 4.093 4.320 -0.026 0.000 0.310 404 K C 0.661 176.949 176.600 -0.521 0.000 1.267 404 K CA 0.793 56.716 56.287 -0.607 0.000 0.920 404 K CB -1.607 30.222 32.500 -1.119 0.000 1.240 404 K HN 0.976 nan 8.250 nan 0.000 0.453 405 G N -0.431 108.195 108.800 -0.289 0.000 2.149 405 G HA2 -0.289 3.656 3.960 -0.026 0.000 0.235 405 G HA3 -0.289 3.656 3.960 -0.026 0.000 0.235 405 G C 0.253 175.180 174.900 0.046 0.000 1.018 405 G CA 0.140 45.180 45.100 -0.100 0.000 0.728 405 G HN 0.207 nan 8.290 nan 0.000 0.508 406 F N 1.494 121.456 119.950 0.020 0.000 2.748 406 F HA 0.087 4.598 4.527 -0.027 0.000 0.299 406 F C 2.218 178.043 175.800 0.042 0.000 1.154 406 F CA 0.582 58.604 58.000 0.036 0.000 1.446 406 F CB -0.178 38.851 39.000 0.048 0.000 1.112 406 F HN 0.520 nan 8.300 nan 0.000 0.584 407 N N 0.778 119.591 118.700 0.187 0.000 2.467 407 N HA -0.053 4.672 4.740 -0.026 0.000 0.184 407 N C 0.354 175.917 175.510 0.089 0.000 1.106 407 N CA 0.431 53.547 53.050 0.110 0.000 0.892 407 N CB 0.106 38.629 38.487 0.060 0.000 0.969 407 N HN 0.216 nan 8.380 nan 0.000 0.454 408 I N 1.921 122.553 120.570 0.103 0.000 2.315 408 I HA 0.071 4.226 4.170 -0.026 0.000 0.291 408 I C 0.024 176.200 176.117 0.098 0.000 1.006 408 I CA -0.344 61.002 61.300 0.077 0.000 1.265 408 I CB 0.759 38.794 38.000 0.059 0.000 1.387 408 I HN -0.073 nan 8.210 nan 0.000 0.475 409 E N 5.595 125.837 120.200 0.071 0.000 2.476 409 E HA -0.254 4.081 4.350 -0.026 0.000 0.251 409 E C -0.272 176.390 176.600 0.103 0.000 1.130 409 E CA 0.447 56.890 56.400 0.071 0.000 0.736 409 E CB -1.652 28.098 29.700 0.083 0.000 1.298 409 E HN 0.901 nan 8.360 nan 0.000 0.400 410 N N -1.570 117.187 118.700 0.096 0.000 2.710 410 N HA -0.229 4.496 4.740 -0.026 0.000 0.249 410 N C 0.598 176.241 175.510 0.223 0.000 1.059 410 N CA 1.158 54.282 53.050 0.123 0.000 0.720 410 N CB -1.327 37.185 38.487 0.040 0.000 0.983 410 N HN 0.262 nan 8.380 nan 0.000 0.544 411 S N -0.492 115.338 115.700 0.216 0.000 2.419 411 S HA -0.063 4.391 4.470 -0.026 0.000 0.233 411 S C 2.127 176.708 174.600 -0.032 0.000 1.016 411 S CA 1.028 59.350 58.200 0.203 0.000 0.974 411 S CB -0.138 63.238 63.200 0.294 0.000 0.786 411 S HN 0.711 nan 8.310 nan 0.000 0.492 412 G N 1.032 109.780 108.800 -0.086 0.000 2.462 412 G HA2 -0.221 3.723 3.960 -0.026 0.000 0.220 412 G HA3 -0.221 3.723 3.960 -0.026 0.000 0.220 412 G C 1.195 175.870 174.900 -0.375 0.000 1.121 412 G CA 0.464 45.275 45.100 -0.483 0.000 0.758 412 G HN 0.513 nan 8.290 nan 0.000 0.559 413 Q N -0.219 119.529 119.800 -0.086 0.000 2.403 413 Q HA 0.081 4.406 4.340 -0.026 0.000 0.203 413 Q C 0.543 176.443 176.000 -0.167 0.000 0.932 413 Q CA -0.397 55.369 55.803 -0.061 0.000 0.945 413 Q CB 0.223 29.094 28.738 0.222 0.000 1.045 413 Q HN 0.362 nan 8.270 nan 0.000 0.511 414 N N 1.148 119.642 118.700 -0.343 0.000 2.408 414 N HA 0.013 4.738 4.740 -0.026 0.000 0.257 414 N C 0.759 175.943 175.510 -0.544 0.000 1.064 414 N CA -0.090 52.505 53.050 -0.759 0.000 0.952 414 N CB 0.791 38.864 38.487 -0.690 0.000 1.093 414 N HN -0.002 nan 8.380 nan 0.000 0.490 415 I N 3.037 123.284 120.570 -0.538 0.000 2.163 415 I HA -0.215 3.939 4.170 -0.026 0.000 0.243 415 I C 2.010 177.957 176.117 -0.283 0.000 1.085 415 I CA 1.261 62.340 61.300 -0.369 0.000 1.347 415 I CB -0.885 36.923 38.000 -0.320 0.000 1.044 415 I HN 0.601 nan 8.210 nan 0.000 0.408 416 E N 0.292 120.320 120.200 -0.286 0.000 2.204 416 E HA -0.121 4.214 4.350 -0.026 0.000 0.194 416 E C 2.283 178.804 176.600 -0.131 0.000 0.989 416 E CA 0.571 56.860 56.400 -0.185 0.000 0.824 416 E CB -0.103 29.491 29.700 -0.177 0.000 0.756 416 E HN 0.469 nan 8.360 nan 0.000 0.477 417 R N 0.453 120.862 120.500 -0.152 0.000 2.140 417 R HA 0.052 4.376 4.340 -0.026 0.000 0.213 417 R C 0.709 177.038 176.300 0.048 0.000 1.059 417 R CA 0.161 56.255 56.100 -0.009 0.000 1.000 417 R CB -0.050 30.283 30.300 0.054 0.000 0.910 417 R HN -0.026 nan 8.270 nan 0.000 0.455 418 N N 1.710 120.305 118.700 -0.175 0.000 2.546 418 N HA 0.118 4.843 4.740 -0.026 0.000 0.238 418 N C -1.914 173.522 175.510 -0.123 0.000 0.984 418 N CA -2.150 50.758 53.050 -0.236 0.000 0.935 418 N CB 1.599 39.687 38.487 -0.666 0.000 1.122 418 N HN -0.122 nan 8.380 nan 0.000 0.510 419 P HA -0.075 nan 4.420 nan 0.000 0.225 419 P C 0.670 177.958 177.300 -0.019 0.000 1.148 419 P CA 0.629 63.728 63.100 -0.002 0.000 0.779 419 P CB 0.321 32.048 31.700 0.044 0.000 0.780 420 A N -0.393 122.410 122.820 -0.029 0.000 2.167 420 A HA 0.054 4.359 4.320 -0.026 0.000 0.214 420 A C 1.382 178.904 177.584 -0.104 0.000 1.151 420 A CA 0.296 52.318 52.037 -0.025 0.000 0.735 420 A CB -0.852 18.167 19.000 0.031 0.000 0.802 420 A HN 0.176 nan 8.150 nan 0.000 0.467 421 L N 1.557 122.666 121.223 -0.190 0.000 2.315 421 L HA 0.218 4.543 4.340 -0.026 0.000 0.278 421 L C -0.311 176.477 176.870 -0.136 0.000 1.088 421 L CA -0.269 54.423 54.840 -0.246 0.000 0.899 421 L CB 0.588 42.423 42.059 -0.373 0.000 1.277 421 L HN 0.365 nan 8.230 nan 0.000 0.431 422 Q N 2.501 122.265 119.800 -0.060 0.000 2.259 422 Q HA 0.286 4.611 4.340 -0.026 0.000 0.249 422 Q C -0.379 175.612 176.000 -0.014 0.000 0.914 422 Q CA -0.978 54.821 55.803 -0.007 0.000 0.904 422 Q CB 1.761 30.543 28.738 0.073 0.000 1.213 422 Q HN 0.224 nan 8.270 nan 0.000 0.428 423 K N 1.938 122.324 120.400 -0.022 0.000 2.382 423 K HA 0.164 4.469 4.320 -0.026 0.000 0.275 423 K C 0.080 176.663 176.600 -0.029 0.000 1.009 423 K CA 0.134 56.410 56.287 -0.018 0.000 0.970 423 K CB 0.276 32.773 32.500 -0.005 0.000 0.934 423 K HN 0.536 nan 8.250 nan 0.000 0.479 424 L N 0.000 121.199 121.223 -0.040 0.000 2.949 424 L HA 0.000 4.325 4.340 -0.026 0.000 0.249 424 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 424 L CB 0.000 41.920 42.059 -0.231 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502