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 3d3q_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPFLIVIVGP TASGKTELSI EVAKKFNGEI ISGDSXQVYQ GXDIGTAKVT DATA SEQUENCE TEEXEGIPHY XIDILPPDAS FSAYEFKKRA EKYIKDITRR GKVPIIAGGT DATA SEQUENCE GLYIQSLLYN YAFEXXXXXX DKXKQVKLKL KELEHLNNNK LHEYLASFDK DATA SEQUENCE ESAKDIHPNN RKRVLRAIEY YLKTKKLLSS RKKVQQFTEN YDTLLIGIEX DATA SEQUENCE SRETLYLRIN KRVDIXLGHG LFNEVQHLVE QGFEASQSXQ AIGYKELVPV DATA SEQUENCE IKGNISXENA VEKLKQHSRQ YAKRQLTWFK NKXNVHWLNK ERXSLQXXLD DATA SEQUENCE EITTQINKR 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.666 176.600 0.110 0.000 0.988 6 K CA 0.000 56.314 56.287 0.045 0.000 0.838 6 K CB 0.000 32.517 32.500 0.029 0.000 1.064 7 P HA 0.037 nan 4.420 nan 0.000 0.270 7 P C -0.550 176.909 177.300 0.265 0.000 1.223 7 P CA -0.138 63.078 63.100 0.194 0.000 0.785 7 P CB 0.306 32.129 31.700 0.205 0.000 0.923 8 F N 2.204 122.192 119.950 0.064 0.000 2.427 8 F HA 0.439 5.015 4.527 0.083 0.000 0.352 8 F C -0.412 175.379 175.800 -0.014 0.000 1.100 8 F CA -0.540 57.474 58.000 0.023 0.000 1.191 8 F CB 0.495 39.487 39.000 -0.014 0.000 1.128 8 F HN 0.150 nan 8.300 nan 0.000 0.533 9 L N 7.243 128.008 121.223 -0.763 0.000 2.464 9 L HA 0.540 4.929 4.340 0.082 0.000 0.266 9 L C -1.775 174.609 176.870 -0.811 0.000 0.965 9 L CA -0.483 53.952 54.840 -0.675 0.000 0.833 9 L CB 1.528 43.276 42.059 -0.519 0.000 1.296 9 L HN 0.390 nan 8.230 nan 0.000 0.405 10 I N 5.362 125.564 120.570 -0.612 0.000 2.392 10 I HA 0.514 4.734 4.170 0.082 0.000 0.295 10 I C -0.543 175.403 176.117 -0.285 0.000 0.985 10 I CA -0.631 60.405 61.300 -0.440 0.000 1.221 10 I CB 1.776 39.594 38.000 -0.303 0.000 1.366 10 I HN 0.310 nan 8.210 nan 0.000 0.467 11 V N 7.399 127.174 119.914 -0.233 0.000 2.483 11 V HA 0.470 4.639 4.120 0.082 0.000 0.297 11 V C -0.095 175.890 176.094 -0.181 0.000 1.027 11 V CA -0.471 61.722 62.300 -0.179 0.000 0.855 11 V CB 2.148 33.881 31.823 -0.149 0.000 0.995 11 V HN 0.434 nan 8.190 nan 0.000 0.424 12 I N 6.064 126.537 120.570 -0.161 0.000 2.428 12 I HA 0.453 4.672 4.170 0.082 0.000 0.279 12 I C -0.046 175.963 176.117 -0.180 0.000 1.040 12 I CA -0.728 60.474 61.300 -0.164 0.000 1.171 12 I CB 1.595 39.528 38.000 -0.111 0.000 1.312 12 I HN 0.533 nan 8.210 nan 0.000 0.470 13 V N 2.539 122.279 119.914 -0.289 0.000 2.966 13 V HA 1.098 5.267 4.120 0.082 0.000 0.317 13 V C 0.258 176.208 176.094 -0.240 0.000 1.070 13 V CA -0.385 61.708 62.300 -0.345 0.000 1.008 13 V CB 1.523 32.851 31.823 -0.825 0.000 1.070 13 V HN 0.848 nan 8.190 nan 0.000 0.457 14 G N 1.352 110.085 108.800 -0.111 0.000 2.361 14 G HA2 0.476 4.486 3.960 0.082 0.000 0.299 14 G HA3 0.476 4.486 3.960 0.082 0.000 0.299 14 G C -3.433 171.521 174.900 0.090 0.000 1.544 14 G CA -0.435 44.685 45.100 0.033 0.000 0.860 14 G HN 0.791 nan 8.290 nan 0.000 0.610 15 P HA 0.218 nan 4.420 nan 0.000 0.269 15 P C 0.517 177.882 177.300 0.109 0.000 1.217 15 P CA 0.236 63.426 63.100 0.150 0.000 0.783 15 P CB 0.242 32.036 31.700 0.157 0.000 0.898 16 T N 1.047 115.667 114.554 0.111 0.000 2.923 16 T HA 0.170 4.569 4.350 0.082 0.000 0.304 16 T C 0.909 175.640 174.700 0.053 0.000 1.044 16 T CA 1.443 63.584 62.100 0.067 0.000 1.141 16 T CB -0.641 68.256 68.868 0.049 0.000 1.023 16 T HN 0.684 nan 8.240 nan 0.000 0.533 17 A N 2.797 125.639 122.820 0.037 0.000 2.560 17 A HA -0.152 4.217 4.320 0.082 0.000 0.299 17 A C 1.431 179.039 177.584 0.040 0.000 1.484 17 A CA 0.840 52.896 52.037 0.032 0.000 0.749 17 A CB -2.010 17.003 19.000 0.022 0.000 1.072 17 A HN 1.391 nan 8.150 nan 0.000 0.426 18 S N -1.454 114.274 115.700 0.046 0.000 2.629 18 S HA 0.491 5.011 4.470 0.082 0.000 0.236 18 S C 1.768 176.395 174.600 0.045 0.000 1.010 18 S CA 1.068 59.300 58.200 0.053 0.000 0.981 18 S CB 0.407 63.649 63.200 0.070 0.000 0.919 18 S HN 2.539 nan 8.310 nan 0.000 0.514 19 G N 2.889 111.710 108.800 0.035 0.000 2.194 19 G HA2 -0.370 3.639 3.960 0.082 0.000 0.236 19 G HA3 -0.370 3.639 3.960 0.082 0.000 0.236 19 G C 0.886 175.800 174.900 0.023 0.000 0.987 19 G CA 0.387 45.506 45.100 0.031 0.000 0.635 19 G HN 0.712 nan 8.290 nan 0.000 0.520 20 K N -0.204 120.207 120.400 0.018 0.000 2.063 20 K HA -0.056 4.314 4.320 0.082 0.000 0.208 20 K C 2.119 178.717 176.600 -0.003 0.000 1.048 20 K CA 2.068 58.353 56.287 -0.003 0.000 0.928 20 K CB -0.765 31.724 32.500 -0.018 0.000 0.713 20 K HN 0.262 nan 8.250 nan 0.000 0.442 21 T N 1.220 115.780 114.554 0.009 0.000 2.746 21 T HA -0.098 4.301 4.350 0.082 0.000 0.267 21 T C 1.511 176.232 174.700 0.035 0.000 1.039 21 T CA 1.847 63.960 62.100 0.021 0.000 1.142 21 T CB -0.193 68.696 68.868 0.035 0.000 0.866 21 T HN 0.367 nan 8.240 nan 0.000 0.444 22 E N 1.025 121.244 120.200 0.032 0.000 2.047 22 E HA -0.016 4.384 4.350 0.082 0.000 0.191 22 E C 2.025 178.644 176.600 0.032 0.000 0.987 22 E CA 0.439 56.859 56.400 0.034 0.000 0.799 22 E CB -0.590 29.127 29.700 0.029 0.000 0.752 22 E HN 0.220 nan 8.360 nan 0.000 0.449 23 L N 0.709 121.947 121.223 0.025 0.000 2.043 23 L HA -0.226 4.163 4.340 0.082 0.000 0.212 23 L C 2.001 178.885 176.870 0.023 0.000 1.075 23 L CA 1.817 56.671 54.840 0.025 0.000 0.752 23 L CB -0.736 41.333 42.059 0.017 0.000 0.891 23 L HN 0.009 nan 8.230 nan 0.000 0.432 24 S N -0.210 115.493 115.700 0.005 0.000 2.359 24 S HA -0.209 4.311 4.470 0.082 0.000 0.223 24 S C 1.956 176.566 174.600 0.016 0.000 1.039 24 S CA 1.971 60.164 58.200 -0.012 0.000 1.042 24 S CB -0.524 62.643 63.200 -0.055 0.000 0.915 24 S HN 0.521 nan 8.310 nan 0.000 0.439 25 I N 1.493 122.087 120.570 0.040 0.000 2.226 25 I HA -0.169 4.051 4.170 0.082 0.000 0.245 25 I C 2.554 178.705 176.117 0.057 0.000 1.100 25 I CA 1.111 62.452 61.300 0.068 0.000 1.374 25 I CB -0.444 37.610 38.000 0.089 0.000 1.057 25 I HN 0.230 nan 8.210 nan 0.000 0.413 26 E N 0.595 120.825 120.200 0.050 0.000 2.110 26 E HA -0.157 4.242 4.350 0.082 0.000 0.193 26 E C 2.415 179.061 176.600 0.076 0.000 0.988 26 E CA 1.129 57.558 56.400 0.048 0.000 0.804 26 E CB -0.335 29.391 29.700 0.043 0.000 0.745 26 E HN 0.351 nan 8.360 nan 0.000 0.458 27 V N 1.357 121.338 119.914 0.111 0.000 2.453 27 V HA -0.173 3.997 4.120 0.082 0.000 0.247 27 V C 2.400 178.641 176.094 0.244 0.000 1.048 27 V CA 1.565 63.997 62.300 0.221 0.000 1.049 27 V CB -0.745 31.170 31.823 0.154 0.000 0.672 27 V HN 0.226 nan 8.190 nan 0.000 0.457 28 A N -0.465 122.434 122.820 0.132 0.000 1.972 28 A HA -0.187 4.182 4.320 0.082 0.000 0.219 28 A C 2.277 179.915 177.584 0.090 0.000 1.169 28 A CA 1.590 53.694 52.037 0.112 0.000 0.635 28 A CB -0.322 18.717 19.000 0.064 0.000 0.810 28 A HN 0.525 nan 8.150 nan 0.000 0.446 29 K N -0.855 119.579 120.400 0.055 0.000 2.305 29 K HA 0.011 4.381 4.320 0.082 0.000 0.199 29 K C 1.903 178.467 176.600 -0.061 0.000 1.047 29 K CA 1.007 57.298 56.287 0.007 0.000 0.976 29 K CB 0.044 32.544 32.500 -0.000 0.000 0.765 29 K HN 0.423 nan 8.250 nan 0.000 0.474 30 K N -0.106 120.228 120.400 -0.111 0.000 2.361 30 K HA 0.041 4.411 4.320 0.082 0.000 0.196 30 K C -0.032 176.118 176.600 -0.749 0.000 1.039 30 K CA 0.544 56.586 56.287 -0.408 0.000 1.001 30 K CB 0.423 32.631 32.500 -0.486 0.000 0.795 30 K HN -0.042 nan 8.250 nan 0.000 0.495 31 F N 2.273 122.238 119.950 0.026 0.000 2.790 31 F HA 0.154 4.730 4.527 0.082 0.000 0.371 31 F C -0.430 175.393 175.800 0.038 0.000 1.293 31 F CA -1.180 56.840 58.000 0.034 0.000 1.205 31 F CB 0.101 39.132 39.000 0.053 0.000 1.047 31 F HN 0.022 nan 8.300 nan 0.000 0.510 32 N N 0.787 119.550 118.700 0.104 0.000 2.823 32 N HA -0.198 4.591 4.740 0.082 0.000 0.287 32 N C -0.040 175.540 175.510 0.116 0.000 1.007 32 N CA 0.980 54.082 53.050 0.086 0.000 0.840 32 N CB -0.810 37.712 38.487 0.057 0.000 0.944 32 N HN 0.512 nan 8.380 nan 0.000 0.590 33 G N -0.096 108.779 108.800 0.124 0.000 2.887 33 G HA2 0.684 4.694 3.960 0.082 0.000 0.277 33 G HA3 0.684 4.694 3.960 0.082 0.000 0.277 33 G C -0.993 173.958 174.900 0.084 0.000 1.346 33 G CA -0.816 44.350 45.100 0.110 0.000 1.058 33 G HN 0.415 nan 8.290 nan 0.000 0.535 34 E N -1.015 119.231 120.200 0.077 0.000 2.340 34 E HA 0.433 4.832 4.350 0.082 0.000 0.273 34 E C -1.007 175.604 176.600 0.019 0.000 0.891 34 E CA -0.599 55.848 56.400 0.079 0.000 0.757 34 E CB 2.894 32.718 29.700 0.207 0.000 1.231 34 E HN 0.294 nan 8.360 nan 0.000 0.439 35 I N 2.425 122.932 120.570 -0.106 0.000 2.437 35 I HA 0.397 4.616 4.170 0.082 0.000 0.298 35 I C -0.286 175.751 176.117 -0.134 0.000 0.984 35 I CA -0.766 60.398 61.300 -0.227 0.000 1.214 35 I CB 1.088 38.734 38.000 -0.589 0.000 1.365 35 I HN 0.323 nan 8.210 nan 0.000 0.469 36 I N 4.328 124.854 120.570 -0.073 0.000 2.382 36 I HA 0.135 4.354 4.170 0.082 0.000 0.286 36 I C 0.410 176.521 176.117 -0.009 0.000 1.002 36 I CA -0.342 60.957 61.300 -0.002 0.000 1.135 36 I CB 1.768 39.778 38.000 0.017 0.000 1.288 36 I HN 0.559 nan 8.210 nan 0.000 0.448 37 S N 4.150 119.836 115.700 -0.023 0.000 2.525 37 S HA 0.117 4.636 4.470 0.082 0.000 0.285 37 S C 1.244 175.842 174.600 -0.005 0.000 1.283 37 S CA 0.111 58.289 58.200 -0.036 0.000 1.072 37 S CB 0.737 63.907 63.200 -0.049 0.000 0.867 37 S HN 0.846 nan 8.310 nan 0.000 0.492 38 G N 3.241 111.986 108.800 -0.091 0.000 2.939 38 G HA2 0.063 4.072 3.960 0.082 0.000 0.210 38 G HA3 0.063 4.072 3.960 0.082 0.000 0.210 38 G C 0.326 174.953 174.900 -0.454 0.000 1.160 38 G CA -0.268 44.663 45.100 -0.282 0.000 0.770 38 G HN 0.761 nan 8.290 nan 0.000 0.543 39 D N 1.740 121.969 120.400 -0.284 0.000 2.417 39 D HA 0.170 4.859 4.640 0.082 0.000 0.250 39 D C 1.038 177.127 176.300 -0.352 0.000 1.166 39 D CA 0.088 53.915 54.000 -0.287 0.000 0.881 39 D CB 1.175 41.876 40.800 -0.165 0.000 1.164 39 D HN 0.249 nan 8.370 nan 0.000 0.467 43 V N -1.925 117.731 119.914 -0.429 0.000 2.871 43 V HA 0.105 4.275 4.120 0.082 0.000 0.256 43 V C 0.606 176.368 176.094 -0.552 0.000 1.082 43 V CA 0.757 62.696 62.300 -0.602 0.000 1.105 43 V CB -0.594 30.555 31.823 -1.123 0.000 0.713 43 V HN 0.079 nan 8.190 nan 0.000 0.473 44 Y N 3.254 123.404 120.300 -0.251 0.000 2.316 44 Y HA 0.490 5.089 4.550 0.083 0.000 0.331 44 Y C 0.877 176.666 175.900 -0.184 0.000 1.083 44 Y CA -1.246 56.716 58.100 -0.230 0.000 1.206 44 Y CB 0.590 38.887 38.460 -0.272 0.000 1.195 44 Y HN 0.367 nan 8.280 nan 0.000 0.497 45 Q N 2.180 121.970 119.800 -0.017 0.000 2.288 45 Q HA 0.607 4.996 4.340 0.082 0.000 0.254 45 Q C 0.239 176.211 176.000 -0.046 0.000 0.932 45 Q CA -0.201 55.581 55.803 -0.034 0.000 0.902 45 Q CB 1.583 30.302 28.738 -0.030 0.000 1.203 45 Q HN 0.931 nan 8.270 nan 0.000 0.415 49 I N 2.047 122.659 120.570 0.071 0.000 2.163 49 I HA -0.048 4.171 4.170 0.082 0.000 0.240 49 I C 2.472 178.598 176.117 0.015 0.000 1.081 49 I CA 1.985 63.312 61.300 0.046 0.000 1.353 49 I CB -0.294 37.726 38.000 0.034 0.000 1.054 49 I HN 0.082 nan 8.210 nan 0.000 0.407 50 G N -0.024 108.778 108.800 0.003 0.000 2.625 50 G HA2 -0.163 3.846 3.960 0.082 0.000 0.214 50 G HA3 -0.163 3.846 3.960 0.082 0.000 0.214 50 G C 1.401 176.345 174.900 0.074 0.000 1.132 50 G CA 1.229 46.280 45.100 -0.082 0.000 0.782 50 G HN 0.491 nan 8.290 nan 0.000 0.538 51 T N -3.930 110.686 114.554 0.103 0.000 3.044 51 T HA 0.520 4.919 4.350 0.082 0.000 0.260 51 T C 1.392 176.103 174.700 0.018 0.000 1.019 51 T CA 0.894 63.031 62.100 0.061 0.000 0.921 51 T CB 0.335 69.240 68.868 0.062 0.000 1.053 51 T HN 1.242 nan 8.240 nan 0.000 0.533 52 A N 1.293 124.124 122.820 0.018 0.000 2.832 52 A HA -0.218 4.152 4.320 0.082 0.000 0.280 52 A C 0.496 178.087 177.584 0.013 0.000 1.464 52 A CA 1.121 53.166 52.037 0.013 0.000 0.804 52 A CB -2.550 16.453 19.000 0.006 0.000 1.020 52 A HN 0.796 nan 8.150 nan 0.000 0.563 53 K N 0.501 120.909 120.400 0.014 0.000 2.436 53 K HA 0.339 4.708 4.320 0.082 0.000 0.282 53 K C 0.442 177.041 176.600 -0.001 0.000 1.044 53 K CA 0.394 56.683 56.287 0.002 0.000 1.028 53 K CB 0.577 33.076 32.500 -0.002 0.000 0.919 53 K HN 0.969 nan 8.250 nan 0.000 0.474 54 V N 5.275 125.187 119.914 -0.003 0.000 2.655 54 V HA 0.044 4.214 4.120 0.082 0.000 0.300 54 V C 0.210 176.267 176.094 -0.062 0.000 1.044 54 V CA 0.228 62.516 62.300 -0.020 0.000 1.095 54 V CB 0.864 32.687 31.823 -0.001 0.000 0.952 54 V HN 1.019 nan 8.190 nan 0.000 0.485 55 T N 2.378 116.893 114.554 -0.065 0.000 2.899 55 T HA 0.226 4.626 4.350 0.082 0.000 0.284 55 T C 1.471 176.097 174.700 -0.123 0.000 1.004 55 T CA 0.179 62.232 62.100 -0.078 0.000 1.043 55 T CB 1.163 70.000 68.868 -0.052 0.000 1.013 55 T HN 1.112 nan 8.240 nan 0.000 0.518 56 T N -1.092 113.391 114.554 -0.117 0.000 2.737 56 T HA -0.249 4.150 4.350 0.082 0.000 0.269 56 T C 1.552 176.176 174.700 -0.126 0.000 1.040 56 T CA 1.764 63.781 62.100 -0.139 0.000 1.142 56 T CB -0.715 68.093 68.868 -0.100 0.000 0.861 56 T HN 0.827 nan 8.240 nan 0.000 0.456 57 E N 1.444 121.590 120.200 -0.090 0.000 2.072 57 E HA -0.086 4.313 4.350 0.082 0.000 0.191 57 E C 0.940 177.496 176.600 -0.073 0.000 0.985 57 E CA 0.651 57.009 56.400 -0.071 0.000 0.801 57 E CB -0.000 29.669 29.700 -0.051 0.000 0.750 57 E HN 0.745 nan 8.360 nan 0.000 0.452 61 G N 0.701 109.469 108.800 -0.052 0.000 2.383 61 G HA2 -0.274 3.735 3.960 0.082 0.000 0.229 61 G HA3 -0.274 3.735 3.960 0.082 0.000 0.229 61 G C 0.355 175.241 174.900 -0.024 0.000 1.089 61 G CA 0.018 45.096 45.100 -0.037 0.000 0.640 61 G HN 0.267 nan 8.290 nan 0.000 0.510 62 I N 4.233 124.807 120.570 0.006 0.000 2.742 62 I HA 0.174 4.394 4.170 0.082 0.000 0.287 62 I C -1.389 174.776 176.117 0.081 0.000 1.186 62 I CA -1.854 59.484 61.300 0.063 0.000 1.417 62 I CB -0.100 37.984 38.000 0.140 0.000 1.377 62 I HN 0.125 nan 8.210 nan 0.000 0.556 63 P HA 0.155 nan 4.420 nan 0.000 0.276 63 P C -0.746 176.459 177.300 -0.159 0.000 1.235 63 P CA 0.163 63.190 63.100 -0.122 0.000 0.772 63 P CB 0.489 32.083 31.700 -0.176 0.000 0.871 64 H N 2.068 120.837 119.070 -0.500 0.000 2.492 64 H HA 0.373 4.978 4.556 0.082 0.000 0.345 64 H C -0.359 174.558 175.328 -0.684 0.000 1.136 64 H CA -0.434 55.330 56.048 -0.473 0.000 1.202 64 H CB 1.306 30.925 29.762 -0.237 0.000 1.524 64 H HN 0.421 nan 8.280 nan 0.000 0.506 68 D N 4.921 125.251 120.400 -0.116 0.000 2.716 68 D HA -0.161 4.528 4.640 0.082 0.000 0.239 68 D C 0.646 176.902 176.300 -0.073 0.000 1.125 68 D CA 1.392 55.340 54.000 -0.088 0.000 0.681 68 D CB -0.416 40.351 40.800 -0.054 0.000 1.070 68 D HN 0.730 nan 8.370 nan 0.000 0.432 69 I N -3.603 116.901 120.570 -0.111 0.000 4.018 69 I HA 0.255 4.474 4.170 0.082 0.000 0.337 69 I C 0.338 176.416 176.117 -0.064 0.000 1.327 69 I CA -0.016 61.249 61.300 -0.058 0.000 1.100 69 I CB 0.316 38.300 38.000 -0.026 0.000 1.025 69 I HN -0.078 nan 8.210 nan 0.000 0.396 70 L N 1.482 122.635 121.223 -0.116 0.000 2.469 70 L HA 0.625 5.015 4.340 0.082 0.000 0.256 70 L C -2.773 174.094 176.870 -0.004 0.000 1.006 70 L CA -1.863 52.939 54.840 -0.062 0.000 0.832 70 L CB 2.651 44.634 42.059 -0.126 0.000 1.421 70 L HN -0.224 nan 8.230 nan 0.000 0.410 71 P HA 0.289 nan 4.420 nan 0.000 0.278 71 P C -2.540 174.719 177.300 -0.069 0.000 1.258 71 P CA -1.770 61.302 63.100 -0.047 0.000 0.811 71 P CB 1.038 32.743 31.700 0.008 0.000 1.063 72 P HA -0.212 nan 4.420 nan 0.000 0.216 72 P C 0.856 177.872 177.300 -0.473 0.000 1.153 72 P CA 1.931 64.580 63.100 -0.751 0.000 0.858 72 P CB -0.435 30.452 31.700 -1.355 0.000 0.789 73 D N -1.278 118.994 120.400 -0.214 0.000 2.378 73 D HA 0.055 4.744 4.640 0.082 0.000 0.227 73 D C 0.622 176.966 176.300 0.074 0.000 1.012 73 D CA 0.045 54.065 54.000 0.033 0.000 0.905 73 D CB -0.631 40.298 40.800 0.215 0.000 0.895 73 D HN 0.099 nan 8.370 nan 0.000 0.532 74 A N -0.096 122.798 122.820 0.124 0.000 2.366 74 A HA 0.480 4.849 4.320 0.082 0.000 0.249 74 A C 0.344 178.104 177.584 0.292 0.000 1.084 74 A CA -0.471 51.690 52.037 0.206 0.000 0.794 74 A CB 0.698 19.825 19.000 0.211 0.000 1.034 74 A HN 0.186 nan 8.150 nan 0.000 0.491 75 S N -0.481 115.371 115.700 0.252 0.000 2.549 75 S HA 0.770 5.290 4.470 0.082 0.000 0.297 75 S C -1.093 173.728 174.600 0.369 0.000 1.115 75 S CA -0.359 58.005 58.200 0.274 0.000 1.059 75 S CB 0.460 63.762 63.200 0.170 0.000 1.046 75 S HN 0.678 nan 8.310 nan 0.000 0.506 76 F N 1.777 121.826 119.950 0.166 0.000 2.643 76 F HA 0.767 5.343 4.527 0.081 0.000 0.314 76 F C -0.411 175.477 175.800 0.148 0.000 1.096 76 F CA -0.072 58.006 58.000 0.129 0.000 0.953 76 F CB 2.060 41.109 39.000 0.083 0.000 1.345 76 F HN 0.801 nan 8.300 nan 0.000 0.468 77 S N 1.170 116.571 115.700 -0.499 0.000 2.615 77 S HA 0.634 5.153 4.470 0.082 0.000 0.268 77 S C -0.025 174.214 174.600 -0.603 0.000 1.146 77 S CA -0.342 57.668 58.200 -0.317 0.000 0.818 77 S CB 0.840 63.940 63.200 -0.168 0.000 1.111 77 S HN 1.223 nan 8.310 nan 0.000 0.465 78 A N 0.817 123.223 122.820 -0.690 0.000 1.892 78 A HA -0.067 4.302 4.320 0.082 0.000 0.218 78 A C 1.823 179.221 177.584 -0.309 0.000 1.188 78 A CA 2.170 53.688 52.037 -0.864 0.000 0.631 78 A CB -1.517 17.115 19.000 -0.613 0.000 0.822 78 A HN 1.206 nan 8.150 nan 0.000 0.447 79 Y N 0.179 120.310 120.300 -0.283 0.000 2.263 79 Y HA -0.125 4.474 4.550 0.081 0.000 0.292 79 Y C 2.357 178.138 175.900 -0.198 0.000 1.130 79 Y CA 1.948 59.939 58.100 -0.182 0.000 1.179 79 Y CB -0.108 38.273 38.460 -0.132 0.000 0.998 79 Y HN 0.402 nan 8.280 nan 0.000 0.532 80 E N 0.564 120.550 120.200 -0.358 0.000 2.097 80 E HA -0.299 4.101 4.350 0.082 0.000 0.196 80 E C 1.920 178.279 176.600 -0.401 0.000 1.000 80 E CA 1.920 58.052 56.400 -0.446 0.000 0.804 80 E CB -0.943 28.435 29.700 -0.535 0.000 0.740 80 E HN 0.554 nan 8.360 nan 0.000 0.454 81 F N 1.214 120.837 119.950 -0.545 0.000 2.134 81 F HA -0.061 4.516 4.527 0.085 0.000 0.299 81 F C 2.114 177.855 175.800 -0.098 0.000 1.097 81 F CA 1.996 59.929 58.000 -0.112 0.000 1.264 81 F CB -0.393 38.671 39.000 0.107 0.000 1.001 81 F HN 0.009 nan 8.300 nan 0.000 0.479 82 K N 0.735 120.829 120.400 -0.511 0.000 2.026 82 K HA -0.242 4.127 4.320 0.082 0.000 0.208 82 K C 2.397 178.699 176.600 -0.496 0.000 1.048 82 K CA 1.656 57.622 56.287 -0.534 0.000 0.929 82 K CB -0.320 32.018 32.500 -0.270 0.000 0.713 82 K HN 0.317 nan 8.250 nan 0.000 0.439 83 K N 0.638 120.636 120.400 -0.670 0.000 2.009 83 K HA -0.179 4.190 4.320 0.082 0.000 0.210 83 K C 2.139 178.559 176.600 -0.299 0.000 1.049 83 K CA 1.619 57.588 56.287 -0.531 0.000 0.929 83 K CB -0.009 32.097 32.500 -0.656 0.000 0.714 83 K HN 0.130 nan 8.250 nan 0.000 0.440 84 R N -0.191 120.172 120.500 -0.228 0.000 2.092 84 R HA -0.048 4.341 4.340 0.082 0.000 0.231 84 R C 2.439 178.733 176.300 -0.011 0.000 1.119 84 R CA 1.070 57.122 56.100 -0.079 0.000 0.970 84 R CB -0.308 30.071 30.300 0.131 0.000 0.864 84 R HN 0.252 nan 8.270 nan 0.000 0.440 85 A N 1.660 124.383 122.820 -0.162 0.000 1.898 85 A HA -0.174 4.195 4.320 0.082 0.000 0.216 85 A C 1.912 179.414 177.584 -0.136 0.000 1.181 85 A CA 1.242 53.168 52.037 -0.185 0.000 0.620 85 A CB -0.296 18.297 19.000 -0.677 0.000 0.819 85 A HN 0.303 nan 8.150 nan 0.000 0.442 86 E N 0.047 120.149 120.200 -0.164 0.000 2.118 86 E HA -0.220 4.180 4.350 0.082 0.000 0.195 86 E C 2.025 178.585 176.600 -0.066 0.000 0.992 86 E CA 1.480 57.847 56.400 -0.054 0.000 0.804 86 E CB -0.175 29.499 29.700 -0.043 0.000 0.741 86 E HN 0.622 nan 8.360 nan 0.000 0.458 87 K N 0.132 120.445 120.400 -0.144 0.000 2.025 87 K HA -0.138 4.232 4.320 0.082 0.000 0.207 87 K C 2.024 178.496 176.600 -0.214 0.000 1.049 87 K CA 1.348 57.511 56.287 -0.207 0.000 0.933 87 K CB -0.257 32.047 32.500 -0.325 0.000 0.714 87 K HN 0.170 nan 8.250 nan 0.000 0.438 88 Y N 1.184 121.367 120.300 -0.196 0.000 2.181 88 Y HA -0.168 4.432 4.550 0.082 0.000 0.288 88 Y C 2.166 177.935 175.900 -0.217 0.000 1.146 88 Y CA 0.883 58.811 58.100 -0.286 0.000 1.164 88 Y CB -0.230 37.995 38.460 -0.392 0.000 0.982 88 Y HN -0.012 nan 8.280 nan 0.000 0.515 89 I N -0.087 120.475 120.570 -0.013 0.000 2.361 89 I HA -0.320 3.900 4.170 0.082 0.000 0.251 89 I C 2.203 178.317 176.117 -0.006 0.000 1.133 89 I CA 1.500 62.767 61.300 -0.054 0.000 1.413 89 I CB -0.323 37.593 38.000 -0.140 0.000 1.073 89 I HN 0.217 nan 8.210 nan 0.000 0.424 90 K N 0.403 120.803 120.400 -0.000 0.000 2.044 90 K HA -0.178 4.191 4.320 0.082 0.000 0.204 90 K C 1.769 178.364 176.600 -0.009 0.000 1.049 90 K CA 1.592 57.884 56.287 0.008 0.000 0.945 90 K CB -0.159 32.336 32.500 -0.007 0.000 0.724 90 K HN 0.148 nan 8.250 nan 0.000 0.440 91 D N 1.029 121.404 120.400 -0.041 0.000 2.104 91 D HA -0.163 4.527 4.640 0.082 0.000 0.194 91 D C 1.732 178.032 176.300 -0.001 0.000 0.994 91 D CA 1.239 55.217 54.000 -0.037 0.000 0.830 91 D CB 0.038 40.790 40.800 -0.079 0.000 0.959 91 D HN 0.094 nan 8.370 nan 0.000 0.452 92 I N 0.038 120.608 120.570 0.002 0.000 2.127 92 I HA -0.283 3.936 4.170 0.082 0.000 0.241 92 I C 2.295 178.439 176.117 0.044 0.000 1.075 92 I CA 1.539 62.859 61.300 0.034 0.000 1.334 92 I CB -0.682 37.336 38.000 0.030 0.000 1.040 92 I HN 0.109 nan 8.210 nan 0.000 0.405 93 T N 0.103 114.680 114.554 0.039 0.000 2.788 93 T HA -0.227 4.173 4.350 0.082 0.000 0.268 93 T C 1.964 176.691 174.700 0.046 0.000 1.044 93 T CA 1.194 63.326 62.100 0.054 0.000 1.139 93 T CB -0.382 68.524 68.868 0.063 0.000 0.867 93 T HN 0.294 nan 8.240 nan 0.000 0.454 94 R N 1.122 121.642 120.500 0.033 0.000 2.152 94 R HA 0.004 4.393 4.340 0.082 0.000 0.232 94 R C 1.469 177.787 176.300 0.030 0.000 1.117 94 R CA 0.981 57.096 56.100 0.026 0.000 0.981 94 R CB 0.047 30.355 30.300 0.012 0.000 0.870 94 R HN 0.294 nan 8.270 nan 0.000 0.451 95 R N -0.469 120.053 120.500 0.038 0.000 2.702 95 R HA 0.142 4.532 4.340 0.082 0.000 0.314 95 R C 0.320 176.649 176.300 0.049 0.000 1.152 95 R CA 0.444 56.570 56.100 0.042 0.000 1.097 95 R CB 0.759 31.089 30.300 0.050 0.000 1.343 95 R HN 0.337 nan 8.270 nan 0.000 0.575 96 G N 1.977 110.806 108.800 0.048 0.000 2.341 96 G HA2 -0.342 3.667 3.960 0.082 0.000 0.292 96 G HA3 -0.342 3.667 3.960 0.082 0.000 0.292 96 G C -0.052 174.888 174.900 0.067 0.000 1.021 96 G CA 0.762 45.894 45.100 0.053 0.000 0.905 96 G HN 0.332 nan 8.290 nan 0.000 0.508 97 K N -1.695 118.751 120.400 0.076 0.000 2.316 97 K HA 0.703 5.072 4.320 0.082 0.000 0.234 97 K C -0.145 176.518 176.600 0.105 0.000 1.054 97 K CA -0.993 55.349 56.287 0.092 0.000 0.879 97 K CB 2.038 34.593 32.500 0.091 0.000 1.252 97 K HN -0.011 nan 8.250 nan 0.000 0.471 98 V N 3.876 123.861 119.914 0.119 0.000 2.311 98 V HA 0.214 4.384 4.120 0.082 0.000 0.275 98 V C -2.224 173.901 176.094 0.051 0.000 1.022 98 V CA -1.857 60.517 62.300 0.123 0.000 0.830 98 V CB 0.784 32.711 31.823 0.172 0.000 1.012 98 V HN 0.635 nan 8.190 nan 0.000 0.452 99 P HA 0.270 nan 4.420 nan 0.000 0.271 99 P C -0.760 176.463 177.300 -0.129 0.000 1.233 99 P CA 0.259 63.323 63.100 -0.059 0.000 0.764 99 P CB 0.881 32.521 31.700 -0.099 0.000 0.825 100 I N 5.043 125.553 120.570 -0.100 0.000 2.466 100 I HA 0.406 4.626 4.170 0.082 0.000 0.289 100 I C 0.578 176.623 176.117 -0.119 0.000 1.026 100 I CA -1.141 60.081 61.300 -0.129 0.000 1.078 100 I CB 1.956 39.900 38.000 -0.093 0.000 1.249 100 I HN 0.252 nan 8.210 nan 0.000 0.429 101 I N 2.876 123.372 120.570 -0.124 0.000 2.339 101 I HA 0.873 5.092 4.170 0.082 0.000 0.290 101 I C -0.142 175.926 176.117 -0.082 0.000 0.994 101 I CA -0.518 60.740 61.300 -0.070 0.000 1.191 101 I CB 1.712 39.708 38.000 -0.008 0.000 1.343 101 I HN 0.574 nan 8.210 nan 0.000 0.458 102 A N 4.973 127.741 122.820 -0.088 0.000 2.292 102 A HA 0.871 5.240 4.320 0.082 0.000 0.319 102 A C 0.573 178.111 177.584 -0.076 0.000 1.206 102 A CA 0.216 52.198 52.037 -0.092 0.000 0.835 102 A CB 0.478 19.410 19.000 -0.113 0.000 1.164 102 A HN 1.687 nan 8.150 nan 0.000 0.505 103 G N 0.957 109.712 108.800 -0.074 0.000 2.642 103 G HA2 0.534 4.543 3.960 0.082 0.000 0.231 103 G HA3 0.534 4.543 3.960 0.082 0.000 0.231 103 G C 0.946 175.803 174.900 -0.071 0.000 1.338 103 G CA 0.290 45.349 45.100 -0.068 0.000 0.883 103 G HN 3.117 nan 8.290 nan 0.000 0.570 104 G N -3.111 105.631 108.800 -0.097 0.000 2.587 104 G HA2 0.566 4.576 3.960 0.082 0.000 0.686 104 G HA3 0.566 4.576 3.960 0.082 0.000 0.686 104 G C 0.028 174.943 174.900 0.024 0.000 1.236 104 G CA 0.573 45.586 45.100 -0.144 0.000 0.820 104 G HN 2.858 nan 8.290 nan 0.000 0.645 105 T N -1.179 113.335 114.554 -0.066 0.000 2.937 105 T HA 0.715 5.114 4.350 0.082 0.000 0.283 105 T C 1.912 176.452 174.700 -0.267 0.000 1.012 105 T CA 0.409 62.468 62.100 -0.067 0.000 0.997 105 T CB 1.468 70.236 68.868 -0.167 0.000 1.136 105 T HN 1.973 nan 8.240 nan 0.000 0.551 106 G N 0.049 108.299 108.800 -0.916 0.000 2.514 106 G HA2 -0.148 3.862 3.960 0.082 0.000 0.217 106 G HA3 -0.148 3.862 3.960 0.082 0.000 0.217 106 G C 1.356 175.533 174.900 -1.205 0.000 1.198 106 G CA 0.940 44.961 45.100 -1.799 0.000 0.780 106 G HN 0.681 nan 8.290 nan 0.000 0.565 107 L N -0.894 119.813 121.223 -0.859 0.000 1.951 107 L HA -0.212 4.177 4.340 0.082 0.000 0.222 107 L C 2.791 179.619 176.870 -0.071 0.000 1.078 107 L CA 1.898 56.540 54.840 -0.330 0.000 0.778 107 L CB -0.656 41.303 42.059 -0.166 0.000 0.893 107 L HN 0.313 nan 8.230 nan 0.000 0.436 108 Y N -0.758 119.466 120.300 -0.127 0.000 2.228 108 Y HA -0.319 4.281 4.550 0.082 0.000 0.285 108 Y C 2.427 178.447 175.900 0.200 0.000 1.178 108 Y CA 0.816 58.944 58.100 0.047 0.000 1.202 108 Y CB -0.129 38.209 38.460 -0.203 0.000 0.974 108 Y HN 0.204 nan 8.280 nan 0.000 0.527 109 I N 0.113 120.823 120.570 0.235 0.000 2.339 109 I HA -0.222 3.997 4.170 0.082 0.000 0.245 109 I C 2.453 178.663 176.117 0.156 0.000 1.096 109 I CA 1.452 62.898 61.300 0.245 0.000 1.408 109 I CB -1.388 36.796 38.000 0.307 0.000 1.092 109 I HN 0.391 nan 8.210 nan 0.000 0.423 110 Q N 0.780 120.659 119.800 0.131 0.000 2.119 110 Q HA -0.107 4.282 4.340 0.082 0.000 0.201 110 Q C 2.052 178.160 176.000 0.181 0.000 0.972 110 Q CA 2.023 57.923 55.803 0.163 0.000 0.847 110 Q CB -0.522 28.430 28.738 0.356 0.000 0.903 110 Q HN 0.238 nan 8.270 nan 0.000 0.433 111 S N 1.021 116.834 115.700 0.187 0.000 2.402 111 S HA -0.134 4.385 4.470 0.082 0.000 0.233 111 S C 1.688 176.382 174.600 0.156 0.000 1.030 111 S CA 1.366 59.682 58.200 0.193 0.000 1.003 111 S CB -0.250 63.024 63.200 0.123 0.000 0.813 111 S HN 0.459 nan 8.310 nan 0.000 0.477 112 L N 0.721 122.021 121.223 0.129 0.000 2.307 112 L HA 0.299 4.688 4.340 0.082 0.000 0.211 112 L C 1.644 178.577 176.870 0.105 0.000 1.099 112 L CA 1.254 56.145 54.840 0.085 0.000 0.816 112 L CB -0.303 41.791 42.059 0.057 0.000 0.952 112 L HN 0.226 nan 8.230 nan 0.000 0.455 113 L N -1.605 119.590 121.223 -0.047 0.000 2.202 113 L HA 0.052 4.441 4.340 0.082 0.000 0.205 113 L C -0.021 176.656 176.870 -0.321 0.000 1.083 113 L CA 0.203 54.881 54.840 -0.270 0.000 0.790 113 L CB -0.187 41.446 42.059 -0.710 0.000 0.942 113 L HN 0.091 nan 8.230 nan 0.000 0.452 114 Y N -1.435 119.013 120.300 0.247 0.000 2.485 114 Y HA 0.280 4.879 4.550 0.082 0.000 0.345 114 Y C 0.784 176.832 175.900 0.246 0.000 0.998 114 Y CA -1.360 56.901 58.100 0.269 0.000 1.059 114 Y CB 0.728 39.464 38.460 0.459 0.000 1.234 114 Y HN -0.146 nan 8.280 nan 0.000 0.461 115 N N 0.068 118.972 118.700 0.341 0.000 2.395 115 N HA -0.099 4.690 4.740 0.082 0.000 0.175 115 N C -0.160 175.480 175.510 0.217 0.000 1.029 115 N CA -0.052 53.123 53.050 0.208 0.000 0.897 115 N CB 0.120 38.665 38.487 0.097 0.000 0.991 115 N HN 0.509 nan 8.380 nan 0.000 0.441 116 Y N 1.677 122.040 120.300 0.105 0.000 2.709 116 Y HA 0.011 4.610 4.550 0.082 0.000 0.348 116 Y C 0.107 175.957 175.900 -0.083 0.000 1.267 116 Y CA -0.529 57.512 58.100 -0.099 0.000 1.486 116 Y CB 0.420 38.642 38.460 -0.397 0.000 1.356 116 Y HN -0.075 nan 8.280 nan 0.000 0.639 117 A N 6.545 128.913 122.820 -0.754 0.000 2.582 117 A HA 0.455 4.824 4.320 0.082 0.000 0.336 117 A C -0.909 176.455 177.584 -0.366 0.000 1.445 117 A CA -0.528 51.266 52.037 -0.405 0.000 0.997 117 A CB -0.937 17.824 19.000 -0.398 0.000 1.148 117 A HN 0.598 nan 8.150 nan 0.000 0.514 118 F N 0.685 120.724 119.950 0.149 0.000 2.284 118 F HA 0.429 5.006 4.527 0.083 0.000 0.297 118 F C 1.261 177.150 175.800 0.148 0.000 1.215 118 F CA -0.059 58.093 58.000 0.254 0.000 1.120 118 F CB 0.683 39.875 39.000 0.320 0.000 1.426 118 F HN 0.699 nan 8.300 nan 0.000 0.514 130 Q N 0.680 120.464 119.800 -0.027 0.000 2.123 130 Q HA 0.053 4.443 4.340 0.082 0.000 0.196 130 Q C 1.637 177.619 176.000 -0.030 0.000 0.958 130 Q CA 1.263 57.050 55.803 -0.027 0.000 0.841 130 Q CB -0.081 28.639 28.738 -0.029 0.000 0.915 130 Q HN 0.077 nan 8.270 nan 0.000 0.455 131 V N 2.127 122.019 119.914 -0.037 0.000 2.252 131 V HA -0.280 3.890 4.120 0.082 0.000 0.249 131 V C 2.590 178.668 176.094 -0.027 0.000 1.056 131 V CA 2.185 64.463 62.300 -0.036 0.000 1.022 131 V CB -0.728 31.065 31.823 -0.050 0.000 0.641 131 V HN 0.377 nan 8.190 nan 0.000 0.445 132 K N -0.078 120.305 120.400 -0.029 0.000 2.057 132 K HA -0.177 4.193 4.320 0.082 0.000 0.207 132 K C 2.114 178.694 176.600 -0.034 0.000 1.049 132 K CA 1.666 57.935 56.287 -0.030 0.000 0.931 132 K CB -0.633 31.849 32.500 -0.030 0.000 0.714 132 K HN 0.382 nan 8.250 nan 0.000 0.440 133 L N 1.733 122.938 121.223 -0.031 0.000 2.056 133 L HA -0.104 4.285 4.340 0.082 0.000 0.207 133 L C 2.388 179.233 176.870 -0.043 0.000 1.078 133 L CA 1.846 56.667 54.840 -0.032 0.000 0.749 133 L CB -0.467 41.578 42.059 -0.024 0.000 0.901 133 L HN 0.088 nan 8.230 nan 0.000 0.433 134 K N -0.770 119.607 120.400 -0.038 0.000 2.097 134 K HA -0.138 4.232 4.320 0.082 0.000 0.206 134 K C 2.080 178.633 176.600 -0.078 0.000 1.049 134 K CA 1.369 57.626 56.287 -0.050 0.000 0.933 134 K CB -0.157 32.329 32.500 -0.023 0.000 0.717 134 K HN 0.370 nan 8.250 nan 0.000 0.442 135 L N 0.752 121.941 121.223 -0.057 0.000 2.042 135 L HA -0.248 4.142 4.340 0.082 0.000 0.210 135 L C 2.536 179.341 176.870 -0.107 0.000 1.076 135 L CA 1.454 56.256 54.840 -0.063 0.000 0.749 135 L CB -0.488 41.551 42.059 -0.034 0.000 0.893 135 L HN 0.160 nan 8.230 nan 0.000 0.432 136 K N 0.910 121.250 120.400 -0.099 0.000 2.009 136 K HA -0.269 4.101 4.320 0.082 0.000 0.210 136 K C 2.000 178.471 176.600 -0.216 0.000 1.049 136 K CA 1.769 57.983 56.287 -0.120 0.000 0.929 136 K CB -0.154 32.302 32.500 -0.074 0.000 0.714 136 K HN 0.111 nan 8.250 nan 0.000 0.440 137 E N 0.212 120.303 120.200 -0.181 0.000 2.333 137 E HA -0.159 4.240 4.350 0.082 0.000 0.200 137 E C 1.328 177.681 176.600 -0.411 0.000 1.010 137 E CA 1.293 57.557 56.400 -0.226 0.000 0.841 137 E CB -0.084 29.553 29.700 -0.104 0.000 0.757 137 E HN 0.486 nan 8.360 nan 0.000 0.508 138 L N -0.377 120.638 121.223 -0.348 0.000 2.556 138 L HA 0.157 4.546 4.340 0.082 0.000 0.226 138 L C 1.894 178.576 176.870 -0.313 0.000 1.089 138 L CA 0.121 54.765 54.840 -0.327 0.000 0.864 138 L CB -0.158 41.751 42.059 -0.250 0.000 1.067 138 L HN 0.084 nan 8.230 nan 0.000 0.477 139 E N 0.649 120.655 120.200 -0.324 0.000 2.208 139 E HA -0.240 4.159 4.350 0.082 0.000 0.202 139 E C 0.135 176.658 176.600 -0.128 0.000 1.014 139 E CA 1.472 57.755 56.400 -0.194 0.000 0.819 139 E CB -0.280 29.327 29.700 -0.155 0.000 0.735 139 E HN 0.679 nan 8.360 nan 0.000 0.469 140 H N -0.814 118.242 119.070 -0.024 0.000 2.680 140 H HA 0.561 5.166 4.556 0.083 0.000 0.260 140 H C -0.754 174.562 175.328 -0.020 0.000 1.328 140 H CA -0.460 55.578 56.048 -0.018 0.000 1.269 140 H CB -0.338 29.415 29.762 -0.016 0.000 1.446 140 H HN -0.105 nan 8.280 nan 0.000 0.527 141 L N 2.270 123.549 121.223 0.094 0.000 2.464 141 L HA 0.272 4.661 4.340 0.082 0.000 0.266 141 L C -0.041 176.864 176.870 0.058 0.000 0.965 141 L CA -1.062 53.819 54.840 0.069 0.000 0.833 141 L CB 2.041 44.113 42.059 0.021 0.000 1.296 141 L HN 0.510 nan 8.230 nan 0.000 0.405 142 N N 2.268 121.001 118.700 0.055 0.000 2.786 142 N HA -0.186 4.604 4.740 0.082 0.000 0.201 142 N C 1.165 176.704 175.510 0.047 0.000 1.405 142 N CA 0.504 53.582 53.050 0.046 0.000 0.959 142 N CB -0.360 38.150 38.487 0.039 0.000 1.092 142 N HN 0.694 nan 8.380 nan 0.000 0.449 143 N N -0.619 118.113 118.700 0.054 0.000 2.922 143 N HA -0.308 4.482 4.740 0.082 0.000 0.231 143 N C 0.122 175.677 175.510 0.076 0.000 0.889 143 N CA 1.480 54.568 53.050 0.063 0.000 1.027 143 N CB -1.145 37.373 38.487 0.053 0.000 1.059 143 N HN 0.441 nan 8.380 nan 0.000 0.613 144 N N 0.048 118.787 118.700 0.065 0.000 2.414 144 N HA 0.063 4.853 4.740 0.082 0.000 0.177 144 N C 1.428 176.992 175.510 0.089 0.000 1.062 144 N CA 0.190 53.275 53.050 0.058 0.000 0.890 144 N CB 0.086 38.591 38.487 0.030 0.000 1.070 144 N HN 0.213 nan 8.380 nan 0.000 0.454 145 K N 1.363 121.812 120.400 0.082 0.000 2.186 145 K HA 0.076 4.445 4.320 0.082 0.000 0.202 145 K C 1.755 178.426 176.600 0.118 0.000 1.052 145 K CA 0.166 56.507 56.287 0.090 0.000 0.965 145 K CB -0.230 32.313 32.500 0.072 0.000 0.746 145 K HN 0.091 nan 8.250 nan 0.000 0.457 146 L N 0.712 122.001 121.223 0.109 0.000 2.353 146 L HA -0.131 4.258 4.340 0.082 0.000 0.220 146 L C 2.057 179.013 176.870 0.142 0.000 1.133 146 L CA 1.709 56.622 54.840 0.121 0.000 0.798 146 L CB -0.394 41.717 42.059 0.086 0.000 0.922 146 L HN 0.269 nan 8.230 nan 0.000 0.445 147 H N -0.978 118.113 119.070 0.035 0.000 2.431 147 H HA 0.027 4.632 4.556 0.082 0.000 0.295 147 H C 2.057 177.352 175.328 -0.055 0.000 1.038 147 H CA 1.494 57.531 56.048 -0.018 0.000 1.360 147 H CB 0.293 30.032 29.762 -0.038 0.000 1.433 147 H HN 0.413 nan 8.280 nan 0.000 0.536 148 E N -0.612 119.617 120.200 0.049 0.000 2.150 148 E HA -0.202 4.197 4.350 0.082 0.000 0.193 148 E C 1.432 177.981 176.600 -0.085 0.000 0.985 148 E CA 0.859 57.245 56.400 -0.022 0.000 0.814 148 E CB -0.097 29.628 29.700 0.043 0.000 0.752 148 E HN 0.541 nan 8.360 nan 0.000 0.466 149 Y N 1.423 121.652 120.300 -0.118 0.000 2.181 149 Y HA -0.203 4.396 4.550 0.082 0.000 0.288 149 Y C 2.070 177.759 175.900 -0.352 0.000 1.146 149 Y CA 1.098 59.141 58.100 -0.096 0.000 1.164 149 Y CB -0.112 38.358 38.460 0.017 0.000 0.982 149 Y HN 0.027 nan 8.280 nan 0.000 0.515 150 L N 0.156 121.075 121.223 -0.507 0.000 2.027 150 L HA -0.081 4.308 4.340 0.082 0.000 0.206 150 L C 2.328 178.510 176.870 -1.146 0.000 1.074 150 L CA 2.095 56.351 54.840 -0.973 0.000 0.745 150 L CB -1.495 40.273 42.059 -0.485 0.000 0.898 150 L HN 0.370 nan 8.230 nan 0.000 0.433 151 A N 0.007 122.387 122.820 -0.732 0.000 2.024 151 A HA -0.205 4.165 4.320 0.082 0.000 0.220 151 A C 2.331 179.618 177.584 -0.497 0.000 1.164 151 A CA 1.765 53.471 52.037 -0.551 0.000 0.643 151 A CB -0.781 17.991 19.000 -0.380 0.000 0.806 151 A HN 0.718 nan 8.150 nan 0.000 0.451 152 S N -0.931 114.449 115.700 -0.533 0.000 2.547 152 S HA 0.017 4.536 4.470 0.082 0.000 0.235 152 S C 0.785 175.214 174.600 -0.285 0.000 0.980 152 S CA 1.044 59.042 58.200 -0.337 0.000 0.941 152 S CB -0.603 62.456 63.200 -0.235 0.000 0.763 152 S HN 1.185 nan 8.310 nan 0.000 0.532 153 F N -1.645 118.080 119.950 -0.375 0.000 3.051 153 F HA 0.551 5.128 4.527 0.083 0.000 0.341 153 F C -0.473 175.094 175.800 -0.388 0.000 1.227 153 F CA -0.858 56.888 58.000 -0.424 0.000 1.030 153 F CB 0.081 38.658 39.000 -0.706 0.000 1.381 153 F HN 0.148 nan 8.300 nan 0.000 0.507 154 D N 1.575 121.696 120.400 -0.466 0.000 3.449 154 D HA 0.080 4.769 4.640 0.082 0.000 0.262 154 D C 0.868 176.999 176.300 -0.283 0.000 1.343 154 D CA 0.070 53.904 54.000 -0.277 0.000 0.787 154 D CB 0.482 41.132 40.800 -0.249 0.000 1.412 154 D HN 0.255 nan 8.370 nan 0.000 0.652 155 K N 0.288 120.559 120.400 -0.216 0.000 2.218 155 K HA -0.150 4.220 4.320 0.082 0.000 0.205 155 K C 1.464 177.982 176.600 -0.136 0.000 1.046 155 K CA 1.306 57.485 56.287 -0.179 0.000 0.933 155 K CB 0.385 32.810 32.500 -0.124 0.000 0.728 155 K HN 0.304 nan 8.250 nan 0.000 0.454 156 E N -0.416 119.716 120.200 -0.112 0.000 2.008 156 E HA -0.106 4.293 4.350 0.082 0.000 0.191 156 E C 2.038 178.588 176.600 -0.084 0.000 0.986 156 E CA 1.137 57.487 56.400 -0.082 0.000 0.807 156 E CB -0.026 29.634 29.700 -0.067 0.000 0.766 156 E HN 0.216 nan 8.360 nan 0.000 0.450 157 S N 0.592 116.232 115.700 -0.099 0.000 2.407 157 S HA -0.239 4.281 4.470 0.082 0.000 0.235 157 S C 1.900 176.442 174.600 -0.097 0.000 1.036 157 S CA 1.187 59.334 58.200 -0.089 0.000 1.013 157 S CB -0.193 62.950 63.200 -0.096 0.000 0.820 157 S HN 0.384 nan 8.310 nan 0.000 0.476 158 A N 1.191 123.903 122.820 -0.179 0.000 1.854 158 A HA -0.035 4.334 4.320 0.082 0.000 0.214 158 A C 2.009 179.599 177.584 0.011 0.000 1.192 158 A CA 1.685 53.574 52.037 -0.247 0.000 0.611 158 A CB -0.532 18.188 19.000 -0.468 0.000 0.832 158 A HN 0.342 nan 8.150 nan 0.000 0.442 159 K N 0.042 120.427 120.400 -0.025 0.000 2.211 159 K HA -0.120 4.250 4.320 0.082 0.000 0.204 159 K C 0.644 177.254 176.600 0.017 0.000 1.047 159 K CA 1.598 57.889 56.287 0.007 0.000 0.935 159 K CB -0.090 32.394 32.500 -0.027 0.000 0.728 159 K HN 0.425 nan 8.250 nan 0.000 0.452 160 D N -0.653 119.755 120.400 0.013 0.000 2.402 160 D HA 0.160 4.849 4.640 0.082 0.000 0.216 160 D C -0.553 175.777 176.300 0.048 0.000 1.128 160 D CA 0.145 54.158 54.000 0.021 0.000 0.833 160 D CB 0.534 41.335 40.800 0.002 0.000 0.971 160 D HN 0.134 nan 8.370 nan 0.000 0.503 161 I N 1.097 121.719 120.570 0.088 0.000 2.468 161 I HA 0.061 4.280 4.170 0.082 0.000 0.285 161 I C 0.056 176.275 176.117 0.171 0.000 1.039 161 I CA -0.810 60.565 61.300 0.125 0.000 1.074 161 I CB 2.208 40.273 38.000 0.108 0.000 1.228 161 I HN -0.065 nan 8.210 nan 0.000 0.436 162 H N 8.976 128.064 119.070 0.031 0.000 2.928 162 H HA 0.098 4.704 4.556 0.082 0.000 0.338 162 H C -1.646 173.641 175.328 -0.069 0.000 1.047 162 H CA -1.115 54.900 56.048 -0.055 0.000 1.435 162 H CB 1.577 31.312 29.762 -0.044 0.000 1.428 162 H HN 0.376 nan 8.280 nan 0.000 0.590 163 P HA -0.163 nan 4.420 nan 0.000 0.221 163 P C 0.800 178.210 177.300 0.183 0.000 1.145 163 P CA 1.027 64.050 63.100 -0.128 0.000 0.795 163 P CB 0.545 31.957 31.700 -0.480 0.000 0.775 164 N N -0.230 118.724 118.700 0.425 0.000 2.300 164 N HA -0.069 4.720 4.740 0.082 0.000 0.179 164 N C 0.998 176.561 175.510 0.089 0.000 1.016 164 N CA 0.510 53.657 53.050 0.161 0.000 0.876 164 N CB -0.986 37.501 38.487 -0.000 0.000 0.979 164 N HN 0.069 nan 8.380 nan 0.000 0.432 165 N N 2.219 120.984 118.700 0.107 0.000 3.059 165 N HA -0.048 4.741 4.740 0.082 0.000 0.321 165 N C 1.076 176.636 175.510 0.082 0.000 1.224 165 N CA 0.020 53.112 53.050 0.069 0.000 1.197 165 N CB -0.325 38.209 38.487 0.077 0.000 1.453 165 N HN 0.166 nan 8.380 nan 0.000 0.544 166 R N 0.503 121.046 120.500 0.071 0.000 2.211 166 R HA -0.213 4.176 4.340 0.082 0.000 0.240 166 R C 1.523 177.859 176.300 0.060 0.000 1.144 166 R CA 1.347 57.489 56.100 0.070 0.000 0.992 166 R CB 0.214 30.545 30.300 0.053 0.000 0.869 166 R HN 0.195 nan 8.270 nan 0.000 0.462 167 K N 0.373 120.803 120.400 0.050 0.000 2.007 167 K HA -0.066 4.303 4.320 0.082 0.000 0.206 167 K C 2.040 178.675 176.600 0.058 0.000 1.047 167 K CA 1.222 57.536 56.287 0.045 0.000 0.937 167 K CB -0.112 32.409 32.500 0.036 0.000 0.718 167 K HN -0.048 nan 8.250 nan 0.000 0.438 168 R N 0.350 120.887 120.500 0.061 0.000 2.081 168 R HA -0.055 4.334 4.340 0.082 0.000 0.235 168 R C 2.162 178.503 176.300 0.069 0.000 1.131 168 R CA 1.304 57.442 56.100 0.063 0.000 0.960 168 R CB -0.746 29.590 30.300 0.060 0.000 0.856 168 R HN 0.159 nan 8.270 nan 0.000 0.436 169 V N 1.403 121.365 119.914 0.081 0.000 2.568 169 V HA -0.231 3.938 4.120 0.082 0.000 0.253 169 V C 2.373 178.523 176.094 0.093 0.000 1.072 169 V CA 1.461 63.810 62.300 0.081 0.000 1.084 169 V CB -0.384 31.505 31.823 0.110 0.000 0.676 169 V HN 0.245 nan 8.190 nan 0.000 0.469 170 L N -0.942 120.337 121.223 0.093 0.000 2.102 170 L HA -0.025 4.364 4.340 0.082 0.000 0.202 170 L C 2.723 179.666 176.870 0.121 0.000 1.076 170 L CA 1.048 55.952 54.840 0.106 0.000 0.761 170 L CB -0.501 41.602 42.059 0.073 0.000 0.921 170 L HN 0.146 nan 8.230 nan 0.000 0.444 171 R N 0.273 120.834 120.500 0.100 0.000 2.133 171 R HA -0.223 4.166 4.340 0.082 0.000 0.247 171 R C 2.312 178.701 176.300 0.150 0.000 1.151 171 R CA 1.550 57.717 56.100 0.112 0.000 0.971 171 R CB -0.587 29.767 30.300 0.090 0.000 0.866 171 R HN 0.397 nan 8.270 nan 0.000 0.447 172 A N 1.103 124.001 122.820 0.131 0.000 1.840 172 A HA -0.098 4.271 4.320 0.082 0.000 0.214 172 A C 2.170 179.931 177.584 0.294 0.000 1.198 172 A CA 1.087 53.215 52.037 0.151 0.000 0.608 172 A CB -0.490 18.552 19.000 0.070 0.000 0.839 172 A HN 0.153 nan 8.150 nan 0.000 0.443 173 I N -0.414 120.336 120.570 0.300 0.000 2.118 173 I HA -0.330 3.889 4.170 0.082 0.000 0.241 173 I C 2.619 178.970 176.117 0.390 0.000 1.070 173 I CA 2.064 63.645 61.300 0.467 0.000 1.327 173 I CB -0.481 37.796 38.000 0.461 0.000 1.034 173 I HN 0.565 nan 8.210 nan 0.000 0.405 174 E N 0.532 120.886 120.200 0.258 0.000 2.065 174 E HA -0.340 4.059 4.350 0.082 0.000 0.201 174 E C 2.297 178.990 176.600 0.156 0.000 1.016 174 E CA 2.004 58.505 56.400 0.167 0.000 0.818 174 E CB -0.365 29.405 29.700 0.116 0.000 0.749 174 E HN 0.529 nan 8.360 nan 0.000 0.453 175 Y N -0.319 120.033 120.300 0.087 0.000 2.298 175 Y HA -0.313 4.287 4.550 0.083 0.000 0.287 175 Y C 2.019 177.956 175.900 0.061 0.000 1.164 175 Y CA 2.062 60.192 58.100 0.051 0.000 1.229 175 Y CB -0.286 38.211 38.460 0.062 0.000 0.977 175 Y HN 0.286 nan 8.280 nan 0.000 0.538 176 Y N -0.525 119.880 120.300 0.176 0.000 2.243 176 Y HA -0.104 4.496 4.550 0.084 0.000 0.293 176 Y C 1.721 177.536 175.900 -0.142 0.000 1.124 176 Y CA 1.331 59.453 58.100 0.036 0.000 1.159 176 Y CB -0.525 37.957 38.460 0.036 0.000 1.008 176 Y HN 0.099 nan 8.280 nan 0.000 0.527 177 L N 0.803 121.873 121.223 -0.254 0.000 2.201 177 L HA -0.134 4.256 4.340 0.082 0.000 0.212 177 L C 2.142 178.825 176.870 -0.313 0.000 1.105 177 L CA 1.565 56.202 54.840 -0.337 0.000 0.775 177 L CB -0.640 41.365 42.059 -0.089 0.000 0.913 177 L HN 0.152 nan 8.230 nan 0.000 0.440 178 K N -1.122 119.112 120.400 -0.277 0.000 2.067 178 K HA 0.002 4.372 4.320 0.082 0.000 0.203 178 K C 1.870 178.284 176.600 -0.309 0.000 1.048 178 K CA 1.672 57.801 56.287 -0.263 0.000 0.954 178 K CB -0.197 32.157 32.500 -0.243 0.000 0.737 178 K HN 0.430 nan 8.250 nan 0.000 0.444 179 T N -2.191 112.112 114.554 -0.418 0.000 3.001 179 T HA 0.170 4.569 4.350 0.082 0.000 0.251 179 T C 0.671 175.189 174.700 -0.302 0.000 1.040 179 T CA -0.247 61.638 62.100 -0.360 0.000 0.985 179 T CB 0.353 68.928 68.868 -0.487 0.000 1.011 179 T HN -0.046 nan 8.240 nan 0.000 0.509 180 K N 0.278 120.419 120.400 -0.431 0.000 3.529 180 K HA -0.145 4.224 4.320 0.082 0.000 0.313 180 K C 0.197 176.715 176.600 -0.137 0.000 1.316 180 K CA 1.213 57.194 56.287 -0.511 0.000 0.988 180 K CB -1.618 30.680 32.500 -0.337 0.000 1.252 180 K HN 0.594 nan 8.250 nan 0.000 0.438 181 K N 0.300 120.697 120.400 -0.005 0.000 2.761 181 K HA 0.570 4.939 4.320 0.082 0.000 0.286 181 K C 0.673 177.528 176.600 0.424 0.000 1.019 181 K CA -0.639 55.771 56.287 0.204 0.000 1.070 181 K CB 0.422 33.050 32.500 0.214 0.000 1.387 181 K HN -0.053 nan 8.250 nan 0.000 0.509 182 L N 1.573 123.028 121.223 0.387 0.000 2.385 182 L HA 0.265 4.654 4.340 0.082 0.000 0.273 182 L C 0.669 177.581 176.870 0.070 0.000 0.990 182 L CA -0.504 54.512 54.840 0.294 0.000 0.821 182 L CB 1.691 43.844 42.059 0.158 0.000 1.279 182 L HN 0.501 nan 8.230 nan 0.000 0.412 183 L N 2.212 123.364 121.223 -0.119 0.000 2.131 183 L HA -0.179 4.211 4.340 0.082 0.000 0.210 183 L C 2.490 179.213 176.870 -0.245 0.000 1.092 183 L CA 2.165 56.711 54.840 -0.490 0.000 0.759 183 L CB -0.049 41.791 42.059 -0.366 0.000 0.903 183 L HN 0.889 nan 8.230 nan 0.000 0.435 184 S N -1.996 113.632 115.700 -0.119 0.000 2.370 184 S HA -0.207 4.313 4.470 0.082 0.000 0.226 184 S C 2.016 176.562 174.600 -0.090 0.000 1.033 184 S CA 1.542 59.689 58.200 -0.089 0.000 1.011 184 S CB -0.880 62.282 63.200 -0.063 0.000 0.852 184 S HN 0.502 nan 8.310 nan 0.000 0.457 185 S N 1.688 117.344 115.700 -0.074 0.000 2.335 185 S HA 0.025 4.544 4.470 0.082 0.000 0.217 185 S C 2.048 176.580 174.600 -0.114 0.000 1.032 185 S CA 0.739 58.892 58.200 -0.079 0.000 0.985 185 S CB -0.497 62.681 63.200 -0.037 0.000 0.896 185 S HN 0.433 nan 8.310 nan 0.000 0.445 186 R N 1.801 122.237 120.500 -0.107 0.000 2.134 186 R HA -0.149 4.241 4.340 0.082 0.000 0.248 186 R C 2.135 178.355 176.300 -0.134 0.000 1.143 186 R CA 1.711 57.753 56.100 -0.096 0.000 0.957 186 R CB -0.541 29.668 30.300 -0.152 0.000 0.867 186 R HN 0.312 nan 8.270 nan 0.000 0.441 187 K N 0.297 120.607 120.400 -0.149 0.000 2.097 187 K HA -0.175 4.195 4.320 0.082 0.000 0.206 187 K C 2.189 178.738 176.600 -0.084 0.000 1.049 187 K CA 1.566 57.787 56.287 -0.111 0.000 0.933 187 K CB 0.005 32.450 32.500 -0.091 0.000 0.717 187 K HN 0.028 nan 8.250 nan 0.000 0.442 188 K N 0.155 120.500 120.400 -0.092 0.000 2.025 188 K HA -0.081 4.288 4.320 0.082 0.000 0.207 188 K C 1.923 178.484 176.600 -0.065 0.000 1.049 188 K CA 0.952 57.193 56.287 -0.076 0.000 0.933 188 K CB -0.036 32.401 32.500 -0.104 0.000 0.714 188 K HN -0.092 nan 8.250 nan 0.000 0.438 189 V N 1.519 121.344 119.914 -0.149 0.000 2.233 189 V HA -0.336 3.833 4.120 0.082 0.000 0.247 189 V C 2.302 178.317 176.094 -0.133 0.000 1.050 189 V CA 1.932 64.097 62.300 -0.226 0.000 1.010 189 V CB -0.563 30.918 31.823 -0.570 0.000 0.637 189 V HN 0.426 nan 8.190 nan 0.000 0.444 190 Q N 0.154 119.833 119.800 -0.202 0.000 2.030 190 Q HA -0.315 4.074 4.340 0.082 0.000 0.204 190 Q C 2.295 178.232 176.000 -0.105 0.000 0.986 190 Q CA 2.145 57.697 55.803 -0.418 0.000 0.843 190 Q CB -0.323 28.010 28.738 -0.676 0.000 0.904 190 Q HN 0.893 nan 8.270 nan 0.000 0.420 191 Q N -0.575 119.228 119.800 0.003 0.000 2.541 191 Q HA -0.112 4.278 4.340 0.082 0.000 0.215 191 Q C 1.298 177.415 176.000 0.195 0.000 0.977 191 Q CA 0.912 56.783 55.803 0.114 0.000 0.934 191 Q CB -0.052 28.738 28.738 0.087 0.000 0.988 191 Q HN 0.296 nan 8.270 nan 0.000 0.521 192 F N 0.968 120.918 119.950 -0.001 0.000 2.453 192 F HA 0.145 4.721 4.527 0.082 0.000 0.284 192 F C 1.927 177.757 175.800 0.050 0.000 1.065 192 F CA 1.238 59.245 58.000 0.012 0.000 1.411 192 F CB -0.003 38.985 39.000 -0.020 0.000 1.131 192 F HN 0.178 nan 8.300 nan 0.000 0.582 193 T N -0.678 113.904 114.554 0.046 0.000 3.169 193 T HA 0.047 4.447 4.350 0.082 0.000 0.250 193 T C 0.395 175.180 174.700 0.141 0.000 1.111 193 T CA -0.298 61.812 62.100 0.017 0.000 1.010 193 T CB -1.169 67.803 68.868 0.172 0.000 0.984 193 T HN 0.485 nan 8.240 nan 0.000 0.537 194 E N 1.460 121.783 120.200 0.204 0.000 2.376 194 E HA 0.131 4.530 4.350 0.082 0.000 0.266 194 E C 0.151 176.756 176.600 0.008 0.000 1.009 194 E CA -0.544 56.017 56.400 0.267 0.000 0.902 194 E CB 0.528 30.415 29.700 0.312 0.000 0.972 194 E HN 0.144 nan 8.360 nan 0.000 0.439 195 N N 1.757 120.388 118.700 -0.115 0.000 2.392 195 N HA 0.029 4.819 4.740 0.082 0.000 0.177 195 N C -0.686 174.389 175.510 -0.724 0.000 1.066 195 N CA 0.627 53.382 53.050 -0.491 0.000 0.895 195 N CB 0.025 38.065 38.487 -0.745 0.000 0.988 195 N HN 0.498 nan 8.380 nan 0.000 0.457 196 Y N -0.460 119.835 120.300 -0.008 0.000 2.581 196 Y HA 0.241 4.840 4.550 0.082 0.000 0.345 196 Y C -0.204 175.702 175.900 0.011 0.000 1.036 196 Y CA -1.530 56.561 58.100 -0.015 0.000 1.042 196 Y CB 0.938 39.358 38.460 -0.066 0.000 1.289 196 Y HN -0.260 nan 8.280 nan 0.000 0.471 197 D N 1.797 122.323 120.400 0.211 0.000 2.688 197 D HA 0.059 4.748 4.640 0.082 0.000 0.228 197 D C -0.043 176.324 176.300 0.111 0.000 1.116 197 D CA -0.108 54.004 54.000 0.185 0.000 1.023 197 D CB -0.428 40.528 40.800 0.261 0.000 1.100 197 D HN 0.575 nan 8.370 nan 0.000 0.487 198 T N -0.214 114.377 114.554 0.061 0.000 2.926 198 T HA 0.178 4.577 4.350 0.082 0.000 0.307 198 T C 0.227 174.891 174.700 -0.059 0.000 1.059 198 T CA -0.815 61.249 62.100 -0.061 0.000 1.122 198 T CB 1.170 70.024 68.868 -0.023 0.000 0.972 198 T HN 0.151 nan 8.240 nan 0.000 0.545 199 L N 4.171 125.292 121.223 -0.170 0.000 2.581 199 L HA 0.479 4.868 4.340 0.082 0.000 0.241 199 L C -0.734 176.051 176.870 -0.141 0.000 1.265 199 L CA -1.078 53.695 54.840 -0.111 0.000 0.954 199 L CB 0.192 42.181 42.059 -0.115 0.000 1.269 199 L HN 0.772 nan 8.230 nan 0.000 0.475 200 L N 4.697 125.859 121.223 -0.102 0.000 2.456 200 L HA 0.441 4.831 4.340 0.082 0.000 0.277 200 L C -0.229 176.533 176.870 -0.181 0.000 1.124 200 L CA 0.262 55.020 54.840 -0.136 0.000 0.880 200 L CB 0.317 42.328 42.059 -0.080 0.000 1.192 200 L HN 0.582 nan 8.230 nan 0.000 0.463 201 I N 2.554 122.986 120.570 -0.230 0.000 2.569 201 I HA 0.972 5.191 4.170 0.082 0.000 0.296 201 I C -0.061 175.838 176.117 -0.364 0.000 1.028 201 I CA -0.249 60.907 61.300 -0.241 0.000 1.082 201 I CB 2.072 39.984 38.000 -0.146 0.000 1.264 201 I HN 0.542 nan 8.210 nan 0.000 0.429 202 G N 6.052 114.566 108.800 -0.475 0.000 2.571 202 G HA2 0.702 4.711 3.960 0.082 0.000 0.304 202 G HA3 0.702 4.711 3.960 0.082 0.000 0.304 202 G C -1.092 173.836 174.900 0.047 0.000 1.314 202 G CA -0.891 43.926 45.100 -0.472 0.000 0.975 202 G HN 0.712 nan 8.290 nan 0.000 0.485 203 I N 1.533 122.197 120.570 0.156 0.000 2.304 203 I HA 0.309 4.528 4.170 0.082 0.000 0.291 203 I C 0.476 176.787 176.117 0.323 0.000 1.018 203 I CA -0.346 61.085 61.300 0.219 0.000 1.260 203 I CB 1.496 39.565 38.000 0.114 0.000 1.390 203 I HN 0.507 nan 8.210 nan 0.000 0.475 207 R N 0.538 120.926 120.500 -0.186 0.000 2.127 207 R HA -0.113 4.276 4.340 0.082 0.000 0.238 207 R C 1.436 177.527 176.300 -0.348 0.000 1.134 207 R CA 2.212 58.099 56.100 -0.354 0.000 0.975 207 R CB -0.350 29.670 30.300 -0.466 0.000 0.865 207 R HN 0.805 nan 8.270 nan 0.000 0.447 208 E N -0.875 119.213 120.200 -0.186 0.000 2.007 208 E HA -0.141 4.258 4.350 0.082 0.000 0.194 208 E C 1.961 178.551 176.600 -0.017 0.000 0.999 208 E CA 2.182 58.527 56.400 -0.091 0.000 0.811 208 E CB -0.384 29.284 29.700 -0.054 0.000 0.762 208 E HN 0.222 nan 8.360 nan 0.000 0.450 209 T N 1.471 116.018 114.554 -0.013 0.000 2.746 209 T HA -0.151 4.248 4.350 0.082 0.000 0.267 209 T C 1.806 176.541 174.700 0.058 0.000 1.039 209 T CA 1.090 63.203 62.100 0.022 0.000 1.142 209 T CB -0.360 68.516 68.868 0.014 0.000 0.866 209 T HN 0.022 nan 8.240 nan 0.000 0.444 210 L N 0.503 121.759 121.223 0.055 0.000 1.956 210 L HA -0.134 4.255 4.340 0.082 0.000 0.216 210 L C 2.147 179.170 176.870 0.254 0.000 1.073 210 L CA 1.813 56.732 54.840 0.131 0.000 0.762 210 L CB -0.991 41.139 42.059 0.118 0.000 0.889 210 L HN 0.393 nan 8.230 nan 0.000 0.433 211 Y N -1.636 118.677 120.300 0.023 0.000 2.256 211 Y HA -0.293 4.315 4.550 0.097 0.000 0.288 211 Y C 2.449 178.360 175.900 0.018 0.000 1.155 211 Y CA 0.659 58.773 58.100 0.023 0.000 1.203 211 Y CB -0.072 38.399 38.460 0.019 0.000 0.980 211 Y HN 0.336 nan 8.280 nan 0.000 0.530 212 L N 0.555 121.887 121.223 0.180 0.000 2.072 212 L HA -0.160 4.230 4.340 0.082 0.000 0.205 212 L C 2.319 179.229 176.870 0.066 0.000 1.079 212 L CA 1.539 56.437 54.840 0.097 0.000 0.752 212 L CB -0.479 41.622 42.059 0.069 0.000 0.906 212 L HN 0.007 nan 8.230 nan 0.000 0.436 213 R N -0.363 120.180 120.500 0.071 0.000 2.081 213 R HA -0.102 4.288 4.340 0.082 0.000 0.235 213 R C 2.264 178.588 176.300 0.040 0.000 1.131 213 R CA 1.815 57.944 56.100 0.049 0.000 0.960 213 R CB -0.692 29.641 30.300 0.054 0.000 0.856 213 R HN 0.424 nan 8.270 nan 0.000 0.436 214 I N 1.676 122.280 120.570 0.058 0.000 2.142 214 I HA -0.298 3.921 4.170 0.082 0.000 0.240 214 I C 1.870 177.987 176.117 0.001 0.000 1.078 214 I CA 1.220 62.539 61.300 0.031 0.000 1.343 214 I CB -0.507 37.512 38.000 0.031 0.000 1.046 214 I HN 0.144 nan 8.210 nan 0.000 0.405 215 N N 1.084 119.785 118.700 0.002 0.000 2.137 215 N HA -0.247 4.542 4.740 0.082 0.000 0.190 215 N C 1.793 177.293 175.510 -0.016 0.000 1.017 215 N CA 1.383 54.426 53.050 -0.012 0.000 0.859 215 N CB -0.346 38.140 38.487 -0.002 0.000 1.002 215 N HN 0.394 nan 8.380 nan 0.000 0.428 216 K N 1.101 121.496 120.400 -0.007 0.000 2.217 216 K HA 0.009 4.378 4.320 0.082 0.000 0.202 216 K C 2.046 178.623 176.600 -0.037 0.000 1.051 216 K CA 0.564 56.840 56.287 -0.018 0.000 0.952 216 K CB 0.192 32.688 32.500 -0.007 0.000 0.736 216 K HN 0.021 nan 8.250 nan 0.000 0.453 217 R N -0.109 120.372 120.500 -0.032 0.000 2.153 217 R HA -0.009 4.380 4.340 0.082 0.000 0.218 217 R C 1.574 177.833 176.300 -0.067 0.000 1.072 217 R CA 0.728 56.798 56.100 -0.049 0.000 0.990 217 R CB 0.197 30.481 30.300 -0.027 0.000 0.889 217 R HN 0.039 nan 8.270 nan 0.000 0.452 218 V N 1.315 121.196 119.914 -0.056 0.000 2.453 218 V HA -0.169 4.001 4.120 0.082 0.000 0.247 218 V C 1.475 177.528 176.094 -0.069 0.000 1.048 218 V CA 1.724 63.986 62.300 -0.064 0.000 1.049 218 V CB -0.299 31.492 31.823 -0.053 0.000 0.672 218 V HN 0.309 nan 8.190 nan 0.000 0.457 219 D N 0.279 120.641 120.400 -0.063 0.000 2.117 219 D HA -0.024 4.665 4.640 0.082 0.000 0.197 219 D C 1.165 177.408 176.300 -0.095 0.000 0.987 219 D CA 0.860 54.821 54.000 -0.064 0.000 0.829 219 D CB -0.133 40.637 40.800 -0.051 0.000 0.961 219 D HN 0.356 nan 8.370 nan 0.000 0.460 223 G N -1.017 107.775 108.800 -0.014 0.000 2.534 223 G HA2 -0.153 3.857 3.960 0.082 0.000 0.217 223 G HA3 -0.153 3.857 3.960 0.082 0.000 0.217 223 G C 1.101 176.099 174.900 0.163 0.000 1.128 223 G CA 0.638 45.758 45.100 0.033 0.000 0.784 223 G HN 0.519 nan 8.290 nan 0.000 0.542 224 H N -0.826 118.237 119.070 -0.011 0.000 2.551 224 H HA 0.283 4.889 4.556 0.084 0.000 0.271 224 H C 1.784 177.112 175.328 -0.001 0.000 0.984 224 H CA -0.039 56.005 56.048 -0.006 0.000 1.164 224 H CB 0.700 30.457 29.762 -0.009 0.000 1.437 224 H HN 0.421 nan 8.280 nan 0.000 0.550 225 G N 1.218 110.086 108.800 0.113 0.000 2.141 225 G HA2 -0.236 3.774 3.960 0.082 0.000 0.164 225 G HA3 -0.236 3.774 3.960 0.082 0.000 0.164 225 G C 0.818 175.744 174.900 0.043 0.000 1.009 225 G CA 0.326 45.467 45.100 0.068 0.000 0.677 225 G HN 0.278 nan 8.290 nan 0.000 0.508 226 L N 0.065 121.306 121.223 0.029 0.000 1.989 226 L HA 0.172 4.561 4.340 0.082 0.000 0.211 226 L C 2.305 179.138 176.870 -0.062 0.000 1.071 226 L CA 3.092 57.903 54.840 -0.049 0.000 0.749 226 L CB -0.738 41.267 42.059 -0.090 0.000 0.890 226 L HN 0.362 nan 8.230 nan 0.000 0.431 227 F N 0.582 120.458 119.950 -0.123 0.000 2.161 227 F HA -0.263 4.309 4.527 0.076 0.000 0.300 227 F C 2.441 178.159 175.800 -0.137 0.000 1.089 227 F CA 2.131 60.058 58.000 -0.122 0.000 1.282 227 F CB -0.546 38.397 39.000 -0.094 0.000 1.010 227 F HN 0.413 nan 8.300 nan 0.000 0.485 228 N N -0.210 118.532 118.700 0.071 0.000 2.166 228 N HA -0.240 4.550 4.740 0.082 0.000 0.186 228 N C 2.027 177.312 175.510 -0.374 0.000 1.019 228 N CA 1.076 54.050 53.050 -0.127 0.000 0.856 228 N CB -0.205 38.231 38.487 -0.085 0.000 0.993 228 N HN 0.507 nan 8.380 nan 0.000 0.426 229 E N 0.337 120.425 120.200 -0.187 0.000 2.028 229 E HA -0.154 4.246 4.350 0.082 0.000 0.191 229 E C 2.072 178.624 176.600 -0.079 0.000 0.988 229 E CA 1.491 57.840 56.400 -0.086 0.000 0.799 229 E CB 0.046 29.753 29.700 0.012 0.000 0.755 229 E HN 0.346 nan 8.360 nan 0.000 0.447 230 V N -0.708 119.114 119.914 -0.152 0.000 2.828 230 V HA -0.243 3.927 4.120 0.082 0.000 0.260 230 V C 1.861 177.846 176.094 -0.182 0.000 1.101 230 V CA 1.701 63.929 62.300 -0.119 0.000 1.123 230 V CB -0.556 31.109 31.823 -0.263 0.000 0.704 230 V HN 0.235 nan 8.190 nan 0.000 0.493 231 Q N -0.152 119.475 119.800 -0.288 0.000 2.049 231 Q HA -0.105 4.285 4.340 0.082 0.000 0.198 231 Q C 2.208 178.178 176.000 -0.051 0.000 0.971 231 Q CA 1.957 57.626 55.803 -0.225 0.000 0.833 231 Q CB -0.261 28.330 28.738 -0.244 0.000 0.896 231 Q HN 0.850 nan 8.270 nan 0.000 0.434 232 H N 0.093 119.165 119.070 0.004 0.000 2.389 232 H HA -0.081 4.526 4.556 0.084 0.000 0.299 232 H C 2.123 177.491 175.328 0.067 0.000 1.081 232 H CA 0.763 56.832 56.048 0.034 0.000 1.345 232 H CB 0.167 29.958 29.762 0.049 0.000 1.393 232 H HN 0.121 nan 8.280 nan 0.000 0.520 233 L N -0.273 121.076 121.223 0.210 0.000 2.005 233 L HA -0.151 4.238 4.340 0.082 0.000 0.207 233 L C 2.614 179.586 176.870 0.170 0.000 1.072 233 L CA 0.724 55.712 54.840 0.247 0.000 0.744 233 L CB -0.353 41.814 42.059 0.179 0.000 0.895 233 L HN 0.172 nan 8.230 nan 0.000 0.433 234 V N -0.127 119.831 119.914 0.074 0.000 2.490 234 V HA -0.281 3.888 4.120 0.082 0.000 0.250 234 V C 2.278 178.374 176.094 0.002 0.000 1.061 234 V CA 1.912 64.226 62.300 0.024 0.000 1.064 234 V CB -0.173 31.635 31.823 -0.026 0.000 0.670 234 V HN 0.472 nan 8.190 nan 0.000 0.461 235 E N -0.757 119.453 120.200 0.016 0.000 2.152 235 E HA -0.191 4.208 4.350 0.082 0.000 0.192 235 E C 1.969 178.536 176.600 -0.054 0.000 0.983 235 E CA 0.887 57.286 56.400 -0.000 0.000 0.818 235 E CB -0.036 29.689 29.700 0.043 0.000 0.758 235 E HN 0.679 nan 8.360 nan 0.000 0.467 236 Q N -0.558 119.193 119.800 -0.080 0.000 2.329 236 Q HA 0.054 4.444 4.340 0.082 0.000 0.208 236 Q C 0.814 176.534 176.000 -0.467 0.000 0.934 236 Q CA 0.354 55.991 55.803 -0.276 0.000 0.951 236 Q CB 0.506 29.053 28.738 -0.318 0.000 1.017 236 Q HN 0.401 nan 8.270 nan 0.000 0.490 237 G N 0.233 108.891 108.800 -0.237 0.000 2.196 237 G HA2 -0.298 3.712 3.960 0.082 0.000 0.268 237 G HA3 -0.298 3.712 3.960 0.082 0.000 0.268 237 G C 0.319 175.132 174.900 -0.145 0.000 0.975 237 G CA 0.205 45.191 45.100 -0.190 0.000 0.648 237 G HN 0.449 nan 8.290 nan 0.000 0.538 238 F N 1.519 121.448 119.950 -0.036 0.000 2.773 238 F HA 0.214 4.790 4.527 0.081 0.000 0.299 238 F C 1.617 177.371 175.800 -0.076 0.000 1.204 238 F CA 0.389 58.353 58.000 -0.061 0.000 1.454 238 F CB -0.131 38.822 39.000 -0.078 0.000 1.117 238 F HN 0.491 nan 8.300 nan 0.000 0.590 239 E N -0.163 120.090 120.200 0.089 0.000 2.391 239 E HA 0.324 4.723 4.350 0.082 0.000 0.255 239 E C 1.302 177.916 176.600 0.025 0.000 1.187 239 E CA 0.588 57.008 56.400 0.034 0.000 0.941 239 E CB 0.652 30.359 29.700 0.011 0.000 1.010 239 E HN 0.157 nan 8.360 nan 0.000 0.458 240 A N 1.093 123.917 122.820 0.006 0.000 3.396 240 A HA -0.194 4.175 4.320 0.082 0.000 0.267 240 A C 0.322 177.907 177.584 0.002 0.000 1.139 240 A CA 1.338 53.379 52.037 0.006 0.000 1.115 240 A CB -2.030 16.976 19.000 0.011 0.000 1.133 240 A HN 0.410 nan 8.150 nan 0.000 0.920 241 S N -0.596 115.097 115.700 -0.012 0.000 2.632 241 S HA 0.426 4.946 4.470 0.082 0.000 0.271 241 S C 1.077 175.627 174.600 -0.084 0.000 1.260 241 S CA 0.156 58.331 58.200 -0.042 0.000 1.010 241 S CB 1.512 64.668 63.200 -0.074 0.000 0.965 241 S HN 0.615 nan 8.310 nan 0.000 0.534 242 Q N 2.080 121.834 119.800 -0.075 0.000 2.061 242 Q HA -0.143 4.246 4.340 0.082 0.000 0.204 242 Q C 1.028 176.937 176.000 -0.152 0.000 0.984 242 Q CA 1.659 57.427 55.803 -0.058 0.000 0.846 242 Q CB -0.356 28.393 28.738 0.018 0.000 0.902 242 Q HN 0.802 nan 8.270 nan 0.000 0.421 246 A N 1.809 124.615 122.820 -0.024 0.000 2.407 246 A HA 0.439 4.808 4.320 0.082 0.000 0.248 246 A C 0.580 178.197 177.584 0.055 0.000 1.082 246 A CA -0.339 51.702 52.037 0.007 0.000 0.785 246 A CB -0.074 18.909 19.000 -0.029 0.000 1.020 246 A HN 0.400 nan 8.150 nan 0.000 0.489 247 I N 1.297 121.861 120.570 -0.010 0.000 2.741 247 I HA 0.351 4.570 4.170 0.082 0.000 0.288 247 I C 0.940 177.035 176.117 -0.037 0.000 1.192 247 I CA 1.688 62.957 61.300 -0.052 0.000 1.426 247 I CB -0.035 37.911 38.000 -0.090 0.000 1.367 247 I HN 1.271 nan 8.210 nan 0.000 0.563 248 G N 4.931 113.675 108.800 -0.093 0.000 2.192 248 G HA2 -0.279 3.731 3.960 0.082 0.000 0.193 248 G HA3 -0.279 3.731 3.960 0.082 0.000 0.193 248 G C 0.021 174.663 174.900 -0.431 0.000 0.999 248 G CA 0.386 45.350 45.100 -0.227 0.000 0.659 248 G HN 0.743 nan 8.290 nan 0.000 0.503 249 Y N 0.149 120.373 120.300 -0.126 0.000 2.728 249 Y HA 0.162 4.760 4.550 0.080 0.000 0.267 249 Y C 2.389 178.215 175.900 -0.123 0.000 1.169 249 Y CA 0.737 58.761 58.100 -0.127 0.000 1.168 249 Y CB -0.221 38.166 38.460 -0.121 0.000 1.370 249 Y HN 0.244 nan 8.280 nan 0.000 0.482 250 K N 0.793 121.226 120.400 0.055 0.000 2.209 250 K HA -0.134 4.235 4.320 0.082 0.000 0.204 250 K C 0.884 177.448 176.600 -0.060 0.000 1.048 250 K CA 2.163 58.443 56.287 -0.010 0.000 0.940 250 K CB -0.158 32.332 32.500 -0.016 0.000 0.729 250 K HN 0.228 nan 8.250 nan 0.000 0.451 251 E N 1.230 121.364 120.200 -0.110 0.000 2.112 251 E HA 0.010 4.410 4.350 0.082 0.000 0.190 251 E C 1.894 178.449 176.600 -0.076 0.000 0.979 251 E CA 0.832 57.156 56.400 -0.127 0.000 0.814 251 E CB -0.044 29.537 29.700 -0.198 0.000 0.762 251 E HN 0.236 nan 8.360 nan 0.000 0.460 252 L N 0.178 121.347 121.223 -0.091 0.000 2.313 252 L HA -0.048 4.342 4.340 0.082 0.000 0.214 252 L C 2.045 178.849 176.870 -0.110 0.000 1.119 252 L CA 0.193 54.981 54.840 -0.086 0.000 0.809 252 L CB -0.195 41.755 42.059 -0.182 0.000 0.933 252 L HN 0.058 nan 8.230 nan 0.000 0.449 253 V N 0.620 120.480 119.914 -0.090 0.000 2.332 253 V HA -0.177 3.992 4.120 0.082 0.000 0.248 253 V C -0.100 175.972 176.094 -0.037 0.000 1.055 253 V CA 2.017 64.272 62.300 -0.076 0.000 1.038 253 V CB -1.537 30.263 31.823 -0.039 0.000 0.651 253 V HN 0.348 nan 8.190 nan 0.000 0.450 254 P HA -0.129 nan 4.420 nan 0.000 0.216 254 P C 1.991 179.310 177.300 0.031 0.000 1.150 254 P CA 1.214 64.317 63.100 0.005 0.000 0.837 254 P CB -0.061 31.641 31.700 0.003 0.000 0.786 255 V N -0.476 119.472 119.914 0.057 0.000 2.759 255 V HA -0.162 4.008 4.120 0.082 0.000 0.256 255 V C 1.848 178.046 176.094 0.173 0.000 1.080 255 V CA 1.405 63.777 62.300 0.120 0.000 1.101 255 V CB -0.980 30.955 31.823 0.187 0.000 0.698 255 V HN 0.005 nan 8.190 nan 0.000 0.477 256 I N -0.545 120.099 120.570 0.123 0.000 2.676 256 I HA -0.131 4.089 4.170 0.082 0.000 0.259 256 I C 2.293 178.454 176.117 0.074 0.000 1.194 256 I CA 1.182 62.553 61.300 0.118 0.000 1.473 256 I CB -0.307 37.664 38.000 -0.047 0.000 1.096 256 I HN 0.277 nan 8.210 nan 0.000 0.443 257 K N 0.642 121.070 120.400 0.046 0.000 2.284 257 K HA 0.193 4.563 4.320 0.082 0.000 0.198 257 K C 1.250 177.870 176.600 0.034 0.000 1.048 257 K CA 0.776 57.081 56.287 0.031 0.000 0.987 257 K CB 0.361 32.871 32.500 0.017 0.000 0.800 257 K HN 0.369 nan 8.250 nan 0.000 0.486 258 G N 1.772 110.597 108.800 0.042 0.000 2.131 258 G HA2 -0.226 3.784 3.960 0.082 0.000 0.201 258 G HA3 -0.226 3.784 3.960 0.082 0.000 0.201 258 G C 0.125 175.039 174.900 0.023 0.000 1.000 258 G CA 0.228 45.347 45.100 0.032 0.000 0.680 258 G HN 0.345 nan 8.290 nan 0.000 0.514 259 N N -0.694 118.020 118.700 0.023 0.000 2.388 259 N HA 0.403 5.192 4.740 0.082 0.000 0.176 259 N C 0.651 176.171 175.510 0.017 0.000 1.062 259 N CA 0.641 53.701 53.050 0.017 0.000 0.895 259 N CB 0.929 39.425 38.487 0.015 0.000 1.018 259 N HN 0.624 nan 8.380 nan 0.000 0.456 260 I N 0.068 120.650 120.570 0.021 0.000 2.769 260 I HA 0.310 4.529 4.170 0.082 0.000 0.298 260 I C -0.385 175.745 176.117 0.021 0.000 1.128 260 I CA -0.845 60.467 61.300 0.019 0.000 1.031 260 I CB 1.665 39.675 38.000 0.018 0.000 1.235 260 I HN 0.021 nan 8.210 nan 0.000 0.423 264 N N 1.306 120.003 118.700 -0.004 0.000 2.061 264 N HA -0.221 4.568 4.740 0.082 0.000 0.193 264 N C 1.823 177.335 175.510 0.004 0.000 1.030 264 N CA 1.418 54.469 53.050 0.003 0.000 0.856 264 N CB -0.130 38.361 38.487 0.006 0.000 1.023 264 N HN 0.201 nan 8.380 nan 0.000 0.424 265 A N 1.012 123.833 122.820 0.002 0.000 1.865 265 A HA -0.121 4.249 4.320 0.082 0.000 0.217 265 A C 2.440 180.013 177.584 -0.017 0.000 1.191 265 A CA 1.356 53.389 52.037 -0.006 0.000 0.623 265 A CB -0.911 18.095 19.000 0.009 0.000 0.826 265 A HN 0.120 nan 8.150 nan 0.000 0.444 266 V N 0.232 120.139 119.914 -0.012 0.000 2.469 266 V HA -0.284 3.886 4.120 0.082 0.000 0.251 266 V C 2.515 178.600 176.094 -0.016 0.000 1.064 266 V CA 2.428 64.716 62.300 -0.020 0.000 1.066 266 V CB -0.836 30.975 31.823 -0.021 0.000 0.667 266 V HN 0.829 nan 8.190 nan 0.000 0.461 267 E N 0.590 120.786 120.200 -0.006 0.000 2.077 267 E HA -0.235 4.164 4.350 0.082 0.000 0.193 267 E C 2.183 178.797 176.600 0.023 0.000 0.989 267 E CA 1.515 57.917 56.400 0.004 0.000 0.800 267 E CB -0.110 29.594 29.700 0.007 0.000 0.746 267 E HN 0.568 nan 8.360 nan 0.000 0.452 268 K N -0.156 120.264 120.400 0.034 0.000 2.228 268 K HA -0.064 4.305 4.320 0.082 0.000 0.202 268 K C 2.109 178.763 176.600 0.089 0.000 1.051 268 K CA 0.724 57.073 56.287 0.103 0.000 0.960 268 K CB -0.076 32.470 32.500 0.078 0.000 0.743 268 K HN 0.165 nan 8.250 nan 0.000 0.458 269 L N 2.049 123.253 121.223 -0.033 0.000 2.056 269 L HA -0.136 4.253 4.340 0.082 0.000 0.207 269 L C 1.629 178.491 176.870 -0.013 0.000 1.078 269 L CA 1.849 56.645 54.840 -0.073 0.000 0.749 269 L CB -0.175 41.830 42.059 -0.090 0.000 0.901 269 L HN -0.051 nan 8.230 nan 0.000 0.433 270 K N -0.996 119.397 120.400 -0.011 0.000 2.217 270 K HA -0.150 4.219 4.320 0.082 0.000 0.202 270 K C 2.050 178.630 176.600 -0.033 0.000 1.051 270 K CA 1.097 57.367 56.287 -0.027 0.000 0.952 270 K CB -0.092 32.387 32.500 -0.036 0.000 0.736 270 K HN 0.517 nan 8.250 nan 0.000 0.453 271 Q N 0.450 120.261 119.800 0.019 0.000 1.969 271 Q HA -0.158 4.231 4.340 0.082 0.000 0.198 271 Q C 1.768 177.781 176.000 0.021 0.000 0.978 271 Q CA 1.481 57.279 55.803 -0.008 0.000 0.830 271 Q CB -0.019 28.738 28.738 0.031 0.000 0.896 271 Q HN 0.393 nan 8.270 nan 0.000 0.431 272 H N -0.300 118.750 119.070 -0.034 0.000 2.431 272 H HA -0.100 4.458 4.556 0.002 0.000 0.297 272 H C 2.313 177.652 175.328 0.018 0.000 1.115 272 H CA 1.758 57.808 56.048 0.003 0.000 1.277 272 H CB -0.138 29.623 29.762 -0.001 0.000 1.372 272 H HN 0.173 nan 8.280 nan 0.000 0.516 273 S N -0.215 115.546 115.700 0.102 0.000 2.371 273 S HA -0.071 4.448 4.470 0.082 0.000 0.224 273 S C 2.070 176.700 174.600 0.049 0.000 1.029 273 S CA 0.846 59.076 58.200 0.050 0.000 0.978 273 S CB 0.072 63.266 63.200 -0.009 0.000 0.833 273 S HN 0.416 nan 8.310 nan 0.000 0.466 274 R N 1.105 121.554 120.500 -0.086 0.000 2.066 274 R HA -0.049 4.340 4.340 0.082 0.000 0.232 274 R C 2.609 178.851 176.300 -0.096 0.000 1.131 274 R CA 1.315 57.242 56.100 -0.287 0.000 0.955 274 R CB -0.338 29.502 30.300 -0.768 0.000 0.851 274 R HN 0.490 nan 8.270 nan 0.000 0.432 275 Q N -0.424 119.352 119.800 -0.039 0.000 2.050 275 Q HA -0.226 4.163 4.340 0.082 0.000 0.202 275 Q C 1.895 177.966 176.000 0.119 0.000 0.980 275 Q CA 1.813 57.641 55.803 0.042 0.000 0.840 275 Q CB -0.310 28.425 28.738 -0.005 0.000 0.898 275 Q HN 0.371 nan 8.270 nan 0.000 0.424 276 Y N 1.081 121.399 120.300 0.029 0.000 2.097 276 Y HA -0.290 4.305 4.550 0.075 0.000 0.282 276 Y C 2.289 178.240 175.900 0.084 0.000 1.152 276 Y CA 1.582 59.715 58.100 0.055 0.000 1.136 276 Y CB -0.481 38.013 38.460 0.056 0.000 0.975 276 Y HN 0.097 nan 8.280 nan 0.000 0.498 277 A N 0.266 123.277 122.820 0.319 0.000 1.940 277 A HA -0.261 4.108 4.320 0.082 0.000 0.219 277 A C 2.289 179.973 177.584 0.167 0.000 1.176 277 A CA 2.102 54.288 52.037 0.249 0.000 0.631 277 A CB -0.826 18.325 19.000 0.252 0.000 0.814 277 A HN 0.585 nan 8.150 nan 0.000 0.446 278 K N -0.483 120.027 120.400 0.182 0.000 2.001 278 K HA -0.154 4.216 4.320 0.082 0.000 0.208 278 K C 2.338 178.992 176.600 0.090 0.000 1.048 278 K CA 1.402 57.787 56.287 0.164 0.000 0.932 278 K CB -0.270 32.361 32.500 0.218 0.000 0.715 278 K HN 0.384 nan 8.250 nan 0.000 0.437 279 R N 0.290 120.814 120.500 0.040 0.000 2.117 279 R HA -0.212 4.177 4.340 0.082 0.000 0.243 279 R C 2.239 178.548 176.300 0.014 0.000 1.143 279 R CA 1.952 58.058 56.100 0.009 0.000 0.968 279 R CB -0.099 30.172 30.300 -0.049 0.000 0.863 279 R HN 0.223 nan 8.270 nan 0.000 0.444 280 Q N -0.065 119.698 119.800 -0.061 0.000 2.172 280 Q HA -0.046 4.343 4.340 0.082 0.000 0.200 280 Q C 1.789 177.963 176.000 0.290 0.000 0.964 280 Q CA 0.823 56.638 55.803 0.018 0.000 0.855 280 Q CB -0.083 28.621 28.738 -0.057 0.000 0.918 280 Q HN 0.261 nan 8.270 nan 0.000 0.444 281 L N -0.195 121.172 121.223 0.240 0.000 2.072 281 L HA -0.115 4.275 4.340 0.082 0.000 0.205 281 L C 1.637 178.648 176.870 0.236 0.000 1.079 281 L CA 1.937 56.937 54.840 0.267 0.000 0.752 281 L CB -1.188 40.939 42.059 0.113 0.000 0.906 281 L HN 0.252 nan 8.230 nan 0.000 0.436 282 T N -1.390 113.258 114.554 0.157 0.000 2.684 282 T HA -0.278 4.121 4.350 0.082 0.000 0.267 282 T C 1.425 176.222 174.700 0.162 0.000 1.036 282 T CA 1.909 64.077 62.100 0.114 0.000 1.148 282 T CB -0.502 68.410 68.868 0.074 0.000 0.863 282 T HN 0.513 nan 8.240 nan 0.000 0.436 283 W N 0.739 122.048 121.300 0.014 0.000 2.355 283 W HA -0.077 4.631 4.660 0.080 0.000 0.309 283 W C 1.496 178.020 176.519 0.007 0.000 1.206 283 W CA 0.849 58.160 57.345 -0.057 0.000 1.284 283 W CB -0.425 28.908 29.460 -0.212 0.000 1.145 283 W HN 0.134 nan 8.180 nan 0.000 0.502 284 F N 0.697 120.999 119.950 0.587 0.000 2.641 284 F HA -0.077 4.499 4.527 0.081 0.000 0.298 284 F C 1.889 178.027 175.800 0.564 0.000 1.146 284 F CA 1.345 59.695 58.000 0.583 0.000 1.464 284 F CB -0.419 38.958 39.000 0.629 0.000 1.101 284 F HN -0.087 nan 8.300 nan 0.000 0.585 285 K N -1.083 119.617 120.400 0.500 0.000 2.365 285 K HA 0.149 4.518 4.320 0.082 0.000 0.195 285 K C 0.776 177.487 176.600 0.185 0.000 1.079 285 K CA 0.354 56.861 56.287 0.366 0.000 0.979 285 K CB 0.122 32.699 32.500 0.128 0.000 0.929 285 K HN 0.240 nan 8.250 nan 0.000 0.523 286 N N 0.647 119.379 118.700 0.053 0.000 2.214 286 N HA 0.064 4.853 4.740 0.082 0.000 0.214 286 N C -0.509 174.941 175.510 -0.099 0.000 1.132 286 N CA 0.087 53.136 53.050 -0.001 0.000 0.856 286 N CB 0.558 38.986 38.487 -0.098 0.000 1.020 286 N HN -0.097 nan 8.380 nan 0.000 0.509 290 V N 2.189 122.083 119.914 -0.033 0.000 2.539 290 V HA 0.350 4.520 4.120 0.082 0.000 0.292 290 V C 0.381 176.242 176.094 -0.388 0.000 1.045 290 V CA -0.716 61.366 62.300 -0.363 0.000 0.945 290 V CB 1.449 32.682 31.823 -0.983 0.000 0.993 290 V HN 0.589 nan 8.190 nan 0.000 0.464 291 H N 3.674 122.529 119.070 -0.358 0.000 2.908 291 H HA 0.188 4.793 4.556 0.082 0.000 0.269 291 H C -0.976 174.229 175.328 -0.206 0.000 1.303 291 H CA -0.781 55.167 56.048 -0.167 0.000 1.341 291 H CB 0.063 29.773 29.762 -0.087 0.000 1.519 291 H HN 0.661 nan 8.280 nan 0.000 0.505 292 W N 5.607 126.911 121.300 0.007 0.000 2.216 292 W HA 0.222 4.932 4.660 0.082 0.000 0.326 292 W C -0.034 176.516 176.519 0.052 0.000 1.319 292 W CA -0.531 56.830 57.345 0.028 0.000 1.213 292 W CB 0.616 30.075 29.460 -0.002 0.000 1.171 292 W HN 0.372 nan 8.180 nan 0.000 0.557 293 L N 3.539 124.951 121.223 0.314 0.000 2.298 293 L HA 0.242 4.632 4.340 0.082 0.000 0.284 293 L C 0.179 177.160 176.870 0.186 0.000 1.013 293 L CA -0.730 54.239 54.840 0.214 0.000 0.824 293 L CB 0.947 43.101 42.059 0.159 0.000 1.221 293 L HN 0.476 nan 8.230 nan 0.000 0.418 294 N N 3.356 122.136 118.700 0.135 0.000 2.402 294 N HA -0.027 4.762 4.740 0.082 0.000 0.259 294 N C 1.119 176.673 175.510 0.074 0.000 1.167 294 N CA -0.190 52.914 53.050 0.090 0.000 0.949 294 N CB 0.630 39.150 38.487 0.055 0.000 1.212 294 N HN 0.558 nan 8.380 nan 0.000 0.493 295 K N 2.793 123.238 120.400 0.075 0.000 2.281 295 K HA -0.152 4.218 4.320 0.082 0.000 0.203 295 K C 0.289 176.915 176.600 0.043 0.000 1.046 295 K CA 1.221 57.544 56.287 0.061 0.000 0.938 295 K CB 0.189 32.727 32.500 0.063 0.000 0.737 295 K HN 0.660 nan 8.250 nan 0.000 0.458 296 E N 0.354 120.575 120.200 0.035 0.000 2.445 296 E HA -0.008 4.391 4.350 0.082 0.000 0.189 296 E C 0.406 177.020 176.600 0.024 0.000 1.069 296 E CA -0.098 56.316 56.400 0.024 0.000 0.871 296 E CB 0.341 30.049 29.700 0.013 0.000 0.991 296 E HN 0.138 nan 8.360 nan 0.000 0.481 300 L N 0.992 122.234 121.223 0.032 0.000 2.021 300 L HA -0.016 4.374 4.340 0.082 0.000 0.215 300 L C 1.280 178.170 176.870 0.033 0.000 1.074 300 L CA 2.718 57.578 54.840 0.032 0.000 0.760 300 L CB -0.990 41.086 42.059 0.028 0.000 0.889 300 L HN 0.958 nan 8.230 nan 0.000 0.433 305 D N 0.209 120.645 120.400 0.060 0.000 2.240 305 D HA -0.028 4.662 4.640 0.082 0.000 0.206 305 D C 1.487 177.817 176.300 0.050 0.000 0.963 305 D CA 0.665 54.700 54.000 0.059 0.000 0.863 305 D CB 0.443 41.270 40.800 0.047 0.000 0.973 305 D HN 0.359 nan 8.370 nan 0.000 0.501 306 E N 0.870 121.095 120.200 0.041 0.000 2.077 306 E HA -0.084 4.315 4.350 0.082 0.000 0.193 306 E C 2.347 178.930 176.600 -0.029 0.000 0.989 306 E CA 0.399 56.814 56.400 0.024 0.000 0.800 306 E CB -0.037 29.693 29.700 0.049 0.000 0.746 306 E HN 0.377 nan 8.360 nan 0.000 0.452 307 I N 0.113 120.670 120.570 -0.020 0.000 2.439 307 I HA -0.191 4.028 4.170 0.082 0.000 0.251 307 I C 2.532 178.643 176.117 -0.009 0.000 1.139 307 I CA 0.964 62.235 61.300 -0.048 0.000 1.438 307 I CB -0.226 37.761 38.000 -0.021 0.000 1.085 307 I HN 0.055 nan 8.210 nan 0.000 0.427 308 T N -0.128 114.473 114.554 0.079 0.000 2.915 308 T HA -0.124 4.275 4.350 0.082 0.000 0.269 308 T C 1.822 176.571 174.700 0.083 0.000 1.071 308 T CA 1.849 64.048 62.100 0.165 0.000 1.132 308 T CB -0.107 68.887 68.868 0.209 0.000 0.878 308 T HN 0.324 nan 8.240 nan 0.000 0.479 309 T N 0.870 115.446 114.554 0.037 0.000 2.896 309 T HA -0.016 4.384 4.350 0.082 0.000 0.263 309 T C 1.976 176.670 174.700 -0.010 0.000 1.050 309 T CA 0.875 62.987 62.100 0.020 0.000 1.140 309 T CB -0.170 68.710 68.868 0.021 0.000 0.877 309 T HN 0.250 nan 8.240 nan 0.000 0.457 310 Q N 0.596 120.369 119.800 -0.045 0.000 2.167 310 Q HA 0.153 4.543 4.340 0.082 0.000 0.202 310 Q C 1.959 177.921 176.000 -0.063 0.000 0.970 310 Q CA 1.103 56.864 55.803 -0.068 0.000 0.855 310 Q CB -0.333 28.320 28.738 -0.141 0.000 0.911 310 Q HN 0.536 nan 8.270 nan 0.000 0.438 311 I N 0.219 120.736 120.570 -0.090 0.000 2.761 311 I HA -0.144 4.075 4.170 0.082 0.000 0.261 311 I C 0.958 176.997 176.117 -0.130 0.000 1.198 311 I CA 0.367 61.563 61.300 -0.173 0.000 1.482 311 I CB -0.104 37.665 38.000 -0.385 0.000 1.100 311 I HN 0.135 nan 8.210 nan 0.000 0.445 312 N N 0.654 119.329 118.700 -0.042 0.000 2.461 312 N HA -0.048 4.742 4.740 0.082 0.000 0.188 312 N C 1.338 176.829 175.510 -0.032 0.000 1.134 312 N CA 0.620 53.662 53.050 -0.014 0.000 0.878 312 N CB 0.061 38.563 38.487 0.026 0.000 0.972 312 N HN 0.128 nan 8.380 nan 0.000 0.456 313 K N 0.403 120.776 120.400 -0.044 0.000 2.387 313 K HA 0.170 4.539 4.320 0.082 0.000 0.198 313 K C 0.331 176.899 176.600 -0.054 0.000 1.022 313 K CA -0.010 56.257 56.287 -0.033 0.000 1.128 313 K CB 0.559 33.050 32.500 -0.015 0.000 0.853 313 K HN 0.030 nan 8.250 nan 0.000 0.523 314 R N 0.000 120.436 120.500 -0.106 0.000 2.786 314 R HA 0.000 4.389 4.340 0.082 0.000 0.208 314 R CA 0.000 56.008 56.100 -0.154 0.000 0.921 314 R CB 0.000 30.099 30.300 -0.335 0.000 0.687 314 R HN 0.000 nan 8.270 nan 0.000 0.535