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 1ln2_1_B DATA FIRST_RESID 8 DATA SEQUENCE FSEEQFWEAC AELQQPALAG ADWQLLVETS GISIYRLLDK KTGLYEYKVF DATA SEQUENCE GVLEDCSPTL LADIYXDSDY RKQWDQYVKE LYEQECNGET VVYWEVKYPF DATA SEQUENCE PXSNRDYVYL RQRRDLDXEG RKIHVILARS TSXPQLGERS GVIRVKQYKQ DATA SEQUENCE SLAIESDGKK GSKVFXYYFD NPGGQIPSWL INWAAKNGVP NFLKDXARAC DATA SEQUENCE QNY 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.890 175.800 0.150 0.000 0.967 8 F CA 0.000 58.052 58.000 0.087 0.000 1.383 8 F CB 0.000 39.076 39.000 0.126 0.000 1.145 9 S N 1.296 117.201 115.700 0.342 0.000 2.632 9 S HA 0.246 4.717 4.470 0.000 0.000 0.267 9 S C 0.838 175.624 174.600 0.309 0.000 1.276 9 S CA -0.390 57.965 58.200 0.258 0.000 0.998 9 S CB 2.038 65.348 63.200 0.183 0.000 0.953 9 S HN 0.818 nan 8.310 nan 0.000 0.547 10 E N 0.387 120.742 120.200 0.258 0.000 2.072 10 E HA -0.166 4.184 4.350 0.000 0.000 0.191 10 E C 1.990 178.786 176.600 0.328 0.000 0.985 10 E CA 1.080 57.632 56.400 0.254 0.000 0.801 10 E CB -0.148 29.701 29.700 0.248 0.000 0.750 10 E HN 0.895 nan 8.360 nan 0.000 0.452 11 E N 0.649 121.042 120.200 0.320 0.000 2.118 11 E HA -0.299 4.051 4.350 0.000 0.000 0.195 11 E C 1.900 178.641 176.600 0.236 0.000 0.992 11 E CA 1.386 57.981 56.400 0.325 0.000 0.804 11 E CB 0.000 29.817 29.700 0.195 0.000 0.741 11 E HN 0.369 nan 8.360 nan 0.000 0.458 12 Q N -0.598 119.285 119.800 0.140 0.000 2.084 12 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 12 Q C 2.122 178.073 176.000 -0.083 0.000 0.978 12 Q CA 1.749 57.550 55.803 -0.002 0.000 0.844 12 Q CB -0.266 28.426 28.738 -0.077 0.000 0.898 12 Q HN 0.332 nan 8.270 nan 0.000 0.426 13 F N -0.911 118.939 119.950 -0.166 0.000 2.171 13 F HA -0.212 4.315 4.527 0.000 0.000 0.300 13 F C 1.766 177.415 175.800 -0.251 0.000 1.090 13 F CA 1.169 58.992 58.000 -0.296 0.000 1.293 13 F CB -0.357 38.353 39.000 -0.482 0.000 1.013 13 F HN 0.153 nan 8.300 nan 0.000 0.486 14 W N 0.171 121.564 121.300 0.155 0.000 2.409 14 W HA -0.093 4.567 4.660 0.000 0.000 0.299 14 W C 2.394 178.932 176.519 0.032 0.000 1.203 14 W CA 0.876 58.267 57.345 0.077 0.000 1.298 14 W CB -0.770 28.719 29.460 0.048 0.000 1.127 14 W HN -0.083 nan 8.180 nan 0.000 0.528 15 E N 0.585 120.910 120.200 0.209 0.000 2.113 15 E HA -0.324 4.026 4.350 0.000 0.000 0.210 15 E C 2.227 178.877 176.600 0.084 0.000 1.040 15 E CA 2.658 59.115 56.400 0.096 0.000 0.847 15 E CB -0.499 29.217 29.700 0.027 0.000 0.755 15 E HN 0.217 nan 8.360 nan 0.000 0.459 16 A N -0.464 122.412 122.820 0.093 0.000 1.897 16 A HA -0.154 4.166 4.320 0.000 0.000 0.215 16 A C 2.452 180.130 177.584 0.155 0.000 1.181 16 A CA 1.178 53.325 52.037 0.185 0.000 0.620 16 A CB -0.903 18.165 19.000 0.114 0.000 0.821 16 A HN 0.498 nan 8.150 nan 0.000 0.443 17 C N -0.832 118.542 119.300 0.122 0.000 2.403 17 C HA -0.035 4.425 4.460 0.000 0.000 0.279 17 C C 3.190 178.247 174.990 0.112 0.000 1.269 17 C CA 0.875 59.970 59.018 0.129 0.000 1.774 17 C CB -1.356 26.491 27.740 0.178 0.000 1.993 17 C HN 0.667 nan 8.230 nan 0.000 0.496 18 A N 0.393 123.271 122.820 0.097 0.000 1.824 18 A HA -0.193 4.127 4.320 0.000 0.000 0.215 18 A C 2.021 179.526 177.584 -0.132 0.000 1.209 18 A CA 1.669 53.714 52.037 0.012 0.000 0.614 18 A CB -0.819 18.192 19.000 0.018 0.000 0.852 18 A HN 0.672 nan 8.150 nan 0.000 0.447 19 E N -0.433 119.583 120.200 -0.307 0.000 2.273 19 E HA -0.214 4.136 4.350 0.000 0.000 0.198 19 E C 1.806 178.077 176.600 -0.549 0.000 1.002 19 E CA 1.030 57.063 56.400 -0.613 0.000 0.828 19 E CB -0.381 28.496 29.700 -1.371 0.000 0.747 19 E HN 0.455 nan 8.360 nan 0.000 0.491 20 L N 1.561 122.599 121.223 -0.309 0.000 1.990 20 L HA -0.260 4.080 4.340 0.000 0.000 0.213 20 L C 2.248 179.097 176.870 -0.036 0.000 1.072 20 L CA 1.894 56.711 54.840 -0.038 0.000 0.755 20 L CB -0.572 41.532 42.059 0.075 0.000 0.889 20 L HN 0.023 nan 8.230 nan 0.000 0.432 21 Q N -0.544 119.223 119.800 -0.054 0.000 2.002 21 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 21 Q C 0.953 176.895 176.000 -0.096 0.000 0.988 21 Q CA 1.473 57.246 55.803 -0.050 0.000 0.843 21 Q CB -0.166 28.550 28.738 -0.036 0.000 0.908 21 Q HN 0.634 nan 8.270 nan 0.000 0.420 22 Q N -0.062 119.650 119.800 -0.146 0.000 2.304 22 Q HA 0.359 4.699 4.340 0.000 0.000 0.270 22 Q C -2.636 173.198 176.000 -0.277 0.000 1.035 22 Q CA -2.084 53.603 55.803 -0.193 0.000 0.781 22 Q CB 2.449 31.096 28.738 -0.152 0.000 1.261 22 Q HN -0.161 nan 8.270 nan 0.000 0.444 23 P HA 0.174 nan 4.420 nan 0.000 0.269 23 P C -1.436 175.657 177.300 -0.345 0.000 1.209 23 P CA 0.134 62.918 63.100 -0.526 0.000 0.776 23 P CB 0.848 31.950 31.700 -0.997 0.000 0.876 24 A N 3.393 126.054 122.820 -0.265 0.000 2.536 24 A HA 0.473 4.793 4.320 0.000 0.000 0.329 24 A C 0.119 177.535 177.584 -0.280 0.000 1.321 24 A CA -0.295 51.618 52.037 -0.206 0.000 0.804 24 A CB -0.448 18.470 19.000 -0.136 0.000 1.126 24 A HN 0.542 nan 8.150 nan 0.000 0.480 25 L N 0.761 121.830 121.223 -0.256 0.000 3.515 25 L HA 0.223 4.563 4.340 0.000 0.000 0.322 25 L C 2.002 178.924 176.870 0.086 0.000 1.225 25 L CA 0.577 55.290 54.840 -0.213 0.000 1.104 25 L CB 0.130 41.960 42.059 -0.382 0.000 1.506 25 L HN 0.569 nan 8.230 nan 0.000 0.624 26 A N 1.066 123.895 122.820 0.016 0.000 1.898 26 A HA -0.002 4.318 4.320 0.000 0.000 0.216 26 A C 2.228 179.862 177.584 0.085 0.000 1.181 26 A CA 1.837 53.896 52.037 0.038 0.000 0.620 26 A CB -0.869 18.125 19.000 -0.009 0.000 0.819 26 A HN 0.376 nan 8.150 nan 0.000 0.442 27 G N -1.177 107.685 108.800 0.104 0.000 2.509 27 G HA2 0.330 4.290 3.960 0.000 0.000 0.218 27 G HA3 0.330 4.290 3.960 0.000 0.000 0.218 27 G C 0.549 175.521 174.900 0.120 0.000 1.124 27 G CA 1.129 46.288 45.100 0.099 0.000 0.776 27 G HN 0.937 nan 8.290 nan 0.000 0.547 28 A N -0.733 122.215 122.820 0.214 0.000 2.437 28 A HA 0.574 4.894 4.320 0.000 0.000 0.292 28 A C -0.246 177.414 177.584 0.126 0.000 1.173 28 A CA -0.461 51.653 52.037 0.129 0.000 0.785 28 A CB 0.879 19.884 19.000 0.008 0.000 1.351 28 A HN -0.052 nan 8.150 nan 0.000 0.431 29 D N 0.120 120.511 120.400 -0.015 0.000 2.663 29 D HA 0.027 4.668 4.640 0.000 0.000 0.243 29 D C -0.803 175.517 176.300 0.034 0.000 1.218 29 D CA -0.158 53.848 54.000 0.011 0.000 0.846 29 D CB -0.300 40.473 40.800 -0.045 0.000 1.014 29 D HN 0.392 nan 8.370 nan 0.000 0.476 30 W N 1.880 123.232 121.300 0.087 0.000 2.607 30 W HA 0.036 4.696 4.660 0.000 0.000 0.336 30 W C 0.821 177.465 176.519 0.208 0.000 1.439 30 W CA -0.105 57.327 57.345 0.146 0.000 1.346 30 W CB 0.281 29.824 29.460 0.138 0.000 1.425 30 W HN -0.042 nan 8.180 nan 0.000 0.565 31 Q N 3.138 123.187 119.800 0.414 0.000 2.274 31 Q HA 0.394 4.734 4.340 0.000 0.000 0.260 31 Q C -0.259 175.937 176.000 0.327 0.000 0.974 31 Q CA -1.405 54.597 55.803 0.332 0.000 0.876 31 Q CB 2.204 31.045 28.738 0.171 0.000 1.297 31 Q HN 0.384 nan 8.270 nan 0.000 0.446 32 L N 1.879 123.213 121.223 0.185 0.000 2.474 32 L HA 0.062 4.402 4.340 0.000 0.000 0.259 32 L C -0.030 176.766 176.870 -0.123 0.000 1.232 32 L CA 0.651 55.337 54.840 -0.256 0.000 0.821 32 L CB 0.567 42.455 42.059 -0.285 0.000 1.108 32 L HN 0.802 nan 8.230 nan 0.000 0.495 33 L N 1.390 122.502 121.223 -0.184 0.000 3.481 33 L HA 0.467 4.808 4.340 0.000 0.000 0.338 33 L C -0.905 175.908 176.870 -0.094 0.000 1.039 33 L CA 0.370 55.156 54.840 -0.089 0.000 1.313 33 L CB 0.646 42.674 42.059 -0.052 0.000 2.046 33 L HN 0.364 nan 8.230 nan 0.000 0.609 34 V N -0.021 119.815 119.914 -0.130 0.000 3.204 34 V HA 0.547 4.667 4.120 0.000 0.000 0.298 34 V C -1.403 174.634 176.094 -0.095 0.000 1.328 34 V CA -0.801 61.441 62.300 -0.097 0.000 1.035 34 V CB 2.320 34.091 31.823 -0.086 0.000 1.095 34 V HN 0.141 nan 8.190 nan 0.000 0.442 35 E N 0.354 120.520 120.200 -0.058 0.000 2.343 35 E HA 0.790 5.140 4.350 0.000 0.000 0.278 35 E C -1.556 175.031 176.600 -0.021 0.000 0.910 35 E CA -0.642 55.741 56.400 -0.028 0.000 0.757 35 E CB 2.677 32.368 29.700 -0.016 0.000 1.218 35 E HN 0.726 nan 8.360 nan 0.000 0.435 36 T N 0.097 114.647 114.554 -0.005 0.000 2.907 36 T HA 0.060 4.410 4.350 0.000 0.000 0.344 36 T C -0.496 174.207 174.700 0.006 0.000 1.675 36 T CA -0.385 61.712 62.100 -0.006 0.000 1.076 36 T CB 1.360 70.218 68.868 -0.016 0.000 1.483 36 T HN 0.732 nan 8.240 nan 0.000 0.487 37 S N 0.440 116.141 115.700 0.002 0.000 3.313 37 S HA -0.098 4.372 4.470 0.000 0.000 0.384 37 S C 1.192 175.804 174.600 0.020 0.000 0.956 37 S CA 1.415 59.618 58.200 0.005 0.000 1.212 37 S CB -2.124 61.073 63.200 -0.005 0.000 0.892 37 S HN 2.689 nan 8.310 nan 0.000 0.469 38 G N -0.443 108.374 108.800 0.027 0.000 2.333 38 G HA2 -0.137 3.823 3.960 0.000 0.000 0.296 38 G HA3 -0.137 3.823 3.960 0.000 0.000 0.296 38 G C -0.222 174.718 174.900 0.066 0.000 1.059 38 G CA 0.198 45.325 45.100 0.045 0.000 1.050 38 G HN 0.926 nan 8.290 nan 0.000 0.508 39 I N -0.042 120.567 120.570 0.065 0.000 2.686 39 I HA 0.591 4.761 4.170 0.000 0.000 0.295 39 I C -0.006 176.161 176.117 0.083 0.000 1.114 39 I CA -1.297 60.054 61.300 0.084 0.000 1.038 39 I CB 2.249 40.279 38.000 0.050 0.000 1.238 39 I HN 0.237 nan 8.210 nan 0.000 0.420 40 S N 6.460 122.248 115.700 0.147 0.000 2.789 40 S HA 0.613 5.083 4.470 0.000 0.000 0.286 40 S C -0.462 174.205 174.600 0.111 0.000 1.153 40 S CA -0.574 57.691 58.200 0.109 0.000 1.084 40 S CB 1.172 64.526 63.200 0.257 0.000 1.036 40 S HN 0.355 nan 8.310 nan 0.000 0.484 41 I N 3.560 124.098 120.570 -0.053 0.000 2.315 41 I HA 0.392 4.562 4.170 0.000 0.000 0.291 41 I C -0.886 175.168 176.117 -0.105 0.000 1.006 41 I CA -0.531 60.777 61.300 0.013 0.000 1.265 41 I CB 0.608 38.618 38.000 0.017 0.000 1.387 41 I HN 0.561 nan 8.210 nan 0.000 0.475 42 Y N 5.706 126.141 120.300 0.225 0.000 2.567 42 Y HA 0.680 5.230 4.550 0.000 0.000 0.333 42 Y C 0.257 176.391 175.900 0.389 0.000 1.106 42 Y CA -0.782 57.511 58.100 0.323 0.000 1.157 42 Y CB 1.651 40.356 38.460 0.409 0.000 1.277 42 Y HN 0.510 nan 8.280 nan 0.000 0.490 43 R N 0.958 121.777 120.500 0.530 0.000 2.764 43 R HA 0.803 5.143 4.340 0.000 0.000 0.270 43 R C -2.533 173.740 176.300 -0.045 0.000 1.014 43 R CA -1.094 55.109 56.100 0.171 0.000 0.904 43 R CB 1.686 31.787 30.300 -0.331 0.000 1.236 43 R HN 0.592 nan 8.270 nan 0.000 0.466 44 L N 2.071 123.007 121.223 -0.478 0.000 2.406 44 L HA 0.439 4.779 4.340 0.000 0.000 0.272 44 L C -1.437 175.182 176.870 -0.418 0.000 0.980 44 L CA -0.957 53.475 54.840 -0.680 0.000 0.831 44 L CB 1.885 43.055 42.059 -1.481 0.000 1.253 44 L HN 0.736 nan 8.230 nan 0.000 0.406 45 L N 3.843 124.816 121.223 -0.418 0.000 2.395 45 L HA 0.444 4.784 4.340 0.000 0.000 0.269 45 L C -0.323 176.291 176.870 -0.427 0.000 1.133 45 L CA 0.405 54.845 54.840 -0.666 0.000 0.812 45 L CB 1.053 42.791 42.059 -0.535 0.000 1.125 45 L HN 0.783 nan 8.230 nan 0.000 0.452 46 D N 2.269 122.435 120.400 -0.390 0.000 2.736 46 D HA 0.182 4.822 4.640 0.000 0.000 0.293 46 D C 0.923 177.112 176.300 -0.184 0.000 1.241 46 D CA -0.169 53.694 54.000 -0.229 0.000 0.965 46 D CB 0.121 40.832 40.800 -0.149 0.000 0.992 46 D HN 0.619 nan 8.370 nan 0.000 0.510 47 K N 0.380 120.671 120.400 -0.182 0.000 2.347 47 K HA -0.292 4.029 4.320 0.000 0.000 0.205 47 K C 1.487 178.036 176.600 -0.086 0.000 1.033 47 K CA 1.361 57.572 56.287 -0.126 0.000 0.934 47 K CB 0.125 32.566 32.500 -0.098 0.000 0.756 47 K HN 0.326 nan 8.250 nan 0.000 0.495 48 K N -0.603 119.752 120.400 -0.076 0.000 2.167 48 K HA -0.046 4.274 4.320 0.000 0.000 0.203 48 K C 2.054 178.633 176.600 -0.037 0.000 1.052 48 K CA 1.738 57.996 56.287 -0.049 0.000 0.956 48 K CB 0.194 32.668 32.500 -0.043 0.000 0.735 48 K HN 0.424 nan 8.250 nan 0.000 0.451 49 T N -4.404 110.126 114.554 -0.040 0.000 3.004 49 T HA 0.258 4.608 4.350 0.000 0.000 0.266 49 T C 1.367 176.056 174.700 -0.019 0.000 0.986 49 T CA 0.646 62.738 62.100 -0.013 0.000 0.902 49 T CB 0.806 69.687 68.868 0.021 0.000 1.118 49 T HN 0.267 nan 8.240 nan 0.000 0.522 50 G N 1.821 110.577 108.800 -0.074 0.000 2.245 50 G HA2 -0.241 3.720 3.960 0.000 0.000 0.264 50 G HA3 -0.241 3.720 3.960 0.000 0.000 0.264 50 G C 0.025 174.858 174.900 -0.112 0.000 0.985 50 G CA 0.338 45.381 45.100 -0.096 0.000 0.625 50 G HN 0.663 nan 8.290 nan 0.000 0.536 51 L N 0.175 121.385 121.223 -0.023 0.000 2.426 51 L HA 0.539 4.879 4.340 0.000 0.000 0.271 51 L C 0.588 177.497 176.870 0.066 0.000 1.169 51 L CA -0.706 54.208 54.840 0.123 0.000 0.836 51 L CB 0.346 42.561 42.059 0.260 0.000 1.112 51 L HN 0.131 nan 8.230 nan 0.000 0.465 52 Y N 0.555 120.961 120.300 0.178 0.000 2.528 52 Y HA 0.426 4.976 4.550 0.000 0.000 0.335 52 Y C 0.132 176.210 175.900 0.296 0.000 1.093 52 Y CA -0.831 57.321 58.100 0.087 0.000 1.134 52 Y CB 1.482 39.866 38.460 -0.127 0.000 1.253 52 Y HN 0.477 nan 8.280 nan 0.000 0.478 53 E N 1.150 121.499 120.200 0.249 0.000 2.227 53 E HA 0.432 4.782 4.350 0.000 0.000 0.268 53 E C -1.722 175.019 176.600 0.234 0.000 0.907 53 E CA -0.888 55.753 56.400 0.401 0.000 0.786 53 E CB 2.257 32.146 29.700 0.315 0.000 1.191 53 E HN 0.471 nan 8.360 nan 0.000 0.411 54 Y N 0.304 120.790 120.300 0.310 0.000 2.570 54 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 54 Y C -0.113 175.912 175.900 0.208 0.000 1.014 54 Y CA -0.901 57.392 58.100 0.321 0.000 1.063 54 Y CB 2.071 40.581 38.460 0.084 0.000 1.272 54 Y HN 0.214 nan 8.280 nan 0.000 0.477 55 K N 1.202 121.772 120.400 0.283 0.000 2.525 55 K HA 0.723 5.043 4.320 0.000 0.000 0.254 55 K C -1.899 174.534 176.600 -0.278 0.000 0.934 55 K CA -0.763 55.435 56.287 -0.147 0.000 0.802 55 K CB 2.891 35.191 32.500 -0.333 0.000 1.295 55 K HN 0.367 nan 8.250 nan 0.000 0.433 56 V N 3.592 123.151 119.914 -0.593 0.000 2.680 56 V HA 0.641 4.761 4.120 0.000 0.000 0.309 56 V C -1.079 174.686 176.094 -0.548 0.000 1.052 56 V CA -0.762 61.291 62.300 -0.411 0.000 0.908 56 V CB 1.163 32.848 31.823 -0.230 0.000 1.001 56 V HN 0.604 nan 8.190 nan 0.000 0.431 57 F N 1.278 121.354 119.950 0.211 0.000 2.613 57 F HA 0.953 5.480 4.527 0.000 0.000 0.310 57 F C 0.582 176.465 175.800 0.139 0.000 1.085 57 F CA 0.011 58.134 58.000 0.204 0.000 0.945 57 F CB 2.416 41.532 39.000 0.194 0.000 1.298 57 F HN 0.911 nan 8.300 nan 0.000 0.455 58 G N 0.031 109.021 108.800 0.317 0.000 2.302 58 G HA2 0.394 4.354 3.960 0.000 0.000 0.264 58 G HA3 0.394 4.354 3.960 0.000 0.000 0.264 58 G C -2.427 172.552 174.900 0.132 0.000 1.335 58 G CA -0.576 44.638 45.100 0.190 0.000 0.982 58 G HN 0.820 nan 8.290 nan 0.000 0.473 59 V N 0.101 120.071 119.914 0.092 0.000 2.888 59 V HA 0.707 4.827 4.120 0.000 0.000 0.309 59 V C -0.380 175.742 176.094 0.048 0.000 1.114 59 V CA -0.618 61.722 62.300 0.068 0.000 0.940 59 V CB 1.851 33.707 31.823 0.056 0.000 1.021 59 V HN 0.798 nan 8.190 nan 0.000 0.426 60 L N 3.745 124.991 121.223 0.038 0.000 2.433 60 L HA 0.462 4.802 4.340 0.000 0.000 0.256 60 L C 0.378 177.258 176.870 0.017 0.000 1.063 60 L CA -0.425 54.427 54.840 0.020 0.000 0.922 60 L CB 1.042 43.108 42.059 0.011 0.000 1.238 60 L HN 0.808 nan 8.230 nan 0.000 0.466 61 E N 0.448 120.658 120.200 0.016 0.000 2.408 61 E HA 0.148 4.498 4.350 0.000 0.000 0.259 61 E C -0.456 176.146 176.600 0.004 0.000 1.110 61 E CA -0.564 55.844 56.400 0.014 0.000 0.929 61 E CB 0.617 30.325 29.700 0.014 0.000 0.971 61 E HN 0.406 nan 8.360 nan 0.000 0.438 62 D N -0.772 119.632 120.400 0.005 0.000 2.981 62 D HA -0.133 4.507 4.640 0.000 0.000 0.203 62 D C -1.030 175.267 176.300 -0.005 0.000 1.049 62 D CA 0.808 54.807 54.000 -0.002 0.000 1.003 62 D CB -1.784 39.008 40.800 -0.013 0.000 1.085 62 D HN 0.475 nan 8.370 nan 0.000 0.432 63 C N 2.149 121.451 119.300 0.003 0.000 2.789 63 C HA 0.465 4.925 4.460 0.000 0.000 0.324 63 C C 0.482 175.487 174.990 0.025 0.000 1.042 63 C CA -1.152 57.868 59.018 0.004 0.000 1.396 63 C CB 0.582 28.314 27.740 -0.013 0.000 1.870 63 C HN 0.309 nan 8.230 nan 0.000 0.470 64 S N 2.559 118.282 115.700 0.037 0.000 2.549 64 S HA 0.155 4.625 4.470 0.000 0.000 0.286 64 S C -1.723 172.915 174.600 0.063 0.000 1.314 64 S CA -0.366 57.867 58.200 0.055 0.000 1.062 64 S CB 0.547 63.783 63.200 0.060 0.000 0.865 64 S HN 0.483 nan 8.310 nan 0.000 0.498 65 P HA -0.217 nan 4.420 nan 0.000 0.216 65 P C 1.875 179.201 177.300 0.043 0.000 1.167 65 P CA 1.864 65.054 63.100 0.151 0.000 0.914 65 P CB -0.238 31.618 31.700 0.261 0.000 0.793 66 T N -1.634 112.966 114.554 0.078 0.000 2.759 66 T HA -0.148 4.202 4.350 0.000 0.000 0.269 66 T C 1.681 176.329 174.700 -0.085 0.000 1.042 66 T CA 0.929 62.960 62.100 -0.115 0.000 1.140 66 T CB -0.750 68.206 68.868 0.145 0.000 0.864 66 T HN -0.070 nan 8.240 nan 0.000 0.455 67 L N 0.217 121.447 121.223 0.013 0.000 2.068 67 L HA 0.080 4.420 4.340 0.000 0.000 0.204 67 L C 2.411 179.283 176.870 0.003 0.000 1.076 67 L CA 1.132 56.005 54.840 0.055 0.000 0.753 67 L CB -0.405 41.706 42.059 0.086 0.000 0.910 67 L HN 0.310 nan 8.230 nan 0.000 0.439 68 L N 0.657 121.878 121.223 -0.003 0.000 2.013 68 L HA -0.212 4.128 4.340 0.000 0.000 0.212 68 L C 2.570 179.463 176.870 0.038 0.000 1.073 68 L CA 2.284 57.130 54.840 0.010 0.000 0.753 68 L CB -1.067 41.006 42.059 0.024 0.000 0.890 68 L HN 0.254 nan 8.230 nan 0.000 0.432 69 A N -1.037 121.764 122.820 -0.032 0.000 1.940 69 A HA -0.231 4.089 4.320 0.000 0.000 0.219 69 A C 1.983 179.598 177.584 0.051 0.000 1.176 69 A CA 1.932 53.949 52.037 -0.032 0.000 0.631 69 A CB -0.859 17.968 19.000 -0.289 0.000 0.814 69 A HN 0.562 nan 8.150 nan 0.000 0.446 70 D N -0.674 119.738 120.400 0.020 0.000 2.183 70 D HA -0.042 4.598 4.640 0.000 0.000 0.203 70 D C 1.592 177.944 176.300 0.086 0.000 0.969 70 D CA 0.680 54.731 54.000 0.086 0.000 0.842 70 D CB -0.153 40.737 40.800 0.150 0.000 0.957 70 D HN 0.352 nan 8.370 nan 0.000 0.484 71 I N 0.035 120.606 120.570 0.002 0.000 2.286 71 I HA -0.112 4.059 4.170 0.000 0.000 0.245 71 I C 1.088 177.321 176.117 0.193 0.000 1.104 71 I CA 0.322 61.633 61.300 0.018 0.000 1.397 71 I CB -0.553 37.409 38.000 -0.063 0.000 1.072 71 I HN 0.006 nan 8.210 nan 0.000 0.417 75 S N 0.967 116.709 115.700 0.070 0.000 2.365 75 S HA -0.179 4.291 4.470 0.000 0.000 0.225 75 S C 1.351 175.934 174.600 -0.029 0.000 1.039 75 S CA 1.257 59.441 58.200 -0.026 0.000 1.033 75 S CB 0.065 63.256 63.200 -0.016 0.000 0.887 75 S HN 0.516 nan 8.310 nan 0.000 0.447 76 D N 0.072 120.507 120.400 0.058 0.000 2.133 76 D HA -0.140 4.501 4.640 0.000 0.000 0.192 76 D C 1.675 178.050 176.300 0.126 0.000 1.001 76 D CA 1.275 55.322 54.000 0.077 0.000 0.844 76 D CB -0.434 40.433 40.800 0.111 0.000 0.944 76 D HN 0.427 nan 8.370 nan 0.000 0.447 77 Y N 1.295 121.629 120.300 0.058 0.000 2.263 77 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 77 Y C 2.379 178.270 175.900 -0.015 0.000 1.130 77 Y CA 1.104 59.288 58.100 0.140 0.000 1.179 77 Y CB -0.250 38.377 38.460 0.279 0.000 0.998 77 Y HN -0.217 nan 8.280 nan 0.000 0.532 78 R N 1.143 121.527 120.500 -0.193 0.000 2.083 78 R HA -0.140 4.200 4.340 0.000 0.000 0.237 78 R C 2.126 177.953 176.300 -0.790 0.000 1.137 78 R CA 1.960 57.635 56.100 -0.709 0.000 0.951 78 R CB -0.414 29.618 30.300 -0.448 0.000 0.851 78 R HN 0.253 nan 8.270 nan 0.000 0.434 79 K N 0.087 120.209 120.400 -0.463 0.000 2.063 79 K HA -0.235 4.085 4.320 0.000 0.000 0.208 79 K C 2.088 178.510 176.600 -0.297 0.000 1.048 79 K CA 1.819 57.877 56.287 -0.382 0.000 0.928 79 K CB -0.195 32.165 32.500 -0.232 0.000 0.713 79 K HN 0.441 nan 8.250 nan 0.000 0.442 80 Q N 0.248 119.925 119.800 -0.204 0.000 2.224 80 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 80 Q C 1.657 177.633 176.000 -0.041 0.000 0.970 80 Q CA 1.328 57.093 55.803 -0.063 0.000 0.865 80 Q CB 0.145 28.949 28.738 0.109 0.000 0.922 80 Q HN 0.634 nan 8.270 nan 0.000 0.445 81 W N -0.709 120.467 121.300 -0.207 0.000 2.871 81 W HA 0.310 4.970 4.660 0.000 0.000 0.267 81 W C -0.037 176.416 176.519 -0.109 0.000 1.180 81 W CA -0.449 56.778 57.345 -0.197 0.000 1.463 81 W CB -0.183 29.066 29.460 -0.351 0.000 0.966 81 W HN -0.121 nan 8.180 nan 0.000 0.605 82 D N 3.206 123.158 120.400 -0.746 0.000 2.343 82 D HA 0.001 4.641 4.640 0.000 0.000 0.255 82 D C 1.203 177.405 176.300 -0.165 0.000 1.187 82 D CA 0.272 53.984 54.000 -0.479 0.000 0.875 82 D CB 1.492 41.858 40.800 -0.723 0.000 1.136 82 D HN 0.350 nan 8.370 nan 0.000 0.469 83 Q N 2.623 122.393 119.800 -0.051 0.000 2.403 83 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 83 Q C 0.259 176.037 176.000 -0.370 0.000 0.932 83 Q CA 0.723 56.393 55.803 -0.221 0.000 0.945 83 Q CB 0.021 28.597 28.738 -0.269 0.000 1.045 83 Q HN 0.515 nan 8.270 nan 0.000 0.511 84 Y N -0.156 120.169 120.300 0.041 0.000 2.458 84 Y HA 0.274 4.824 4.550 0.000 0.000 0.256 84 Y C 0.175 176.105 175.900 0.050 0.000 1.159 84 Y CA -0.662 57.470 58.100 0.053 0.000 1.261 84 Y CB 1.157 39.654 38.460 0.061 0.000 1.119 84 Y HN -0.086 nan 8.280 nan 0.000 0.524 85 V N 1.735 121.676 119.914 0.045 0.000 2.408 85 V HA 0.088 4.208 4.120 0.000 0.000 0.267 85 V C 0.931 176.946 176.094 -0.132 0.000 1.047 85 V CA -0.260 61.941 62.300 -0.166 0.000 0.937 85 V CB 1.415 32.939 31.823 -0.499 0.000 0.999 85 V HN 0.102 nan 8.190 nan 0.000 0.472 86 K N 3.721 124.077 120.400 -0.072 0.000 2.202 86 K HA 0.142 4.462 4.320 0.000 0.000 0.201 86 K C 0.484 177.062 176.600 -0.037 0.000 1.051 86 K CA 0.915 57.191 56.287 -0.018 0.000 0.977 86 K CB 0.359 32.895 32.500 0.061 0.000 0.792 86 K HN 0.702 nan 8.250 nan 0.000 0.469 87 E N -0.531 119.627 120.200 -0.070 0.000 2.347 87 E HA 0.434 4.784 4.350 0.000 0.000 0.285 87 E C -2.257 174.275 176.600 -0.114 0.000 0.925 87 E CA -0.569 55.829 56.400 -0.003 0.000 0.779 87 E CB 1.080 30.889 29.700 0.182 0.000 1.233 87 E HN 0.029 nan 8.360 nan 0.000 0.414 88 L N 5.986 127.158 121.223 -0.084 0.000 2.596 88 L HA 0.665 5.005 4.340 0.000 0.000 0.265 88 L C -2.092 174.816 176.870 0.064 0.000 0.962 88 L CA -0.361 54.362 54.840 -0.196 0.000 0.891 88 L CB 0.981 42.662 42.059 -0.629 0.000 1.248 88 L HN 0.618 nan 8.230 nan 0.000 0.410 89 Y N 1.343 121.632 120.300 -0.019 0.000 2.625 89 Y HA 0.856 5.406 4.550 0.000 0.000 0.338 89 Y C -1.094 174.824 175.900 0.029 0.000 1.123 89 Y CA -0.969 57.136 58.100 0.008 0.000 1.046 89 Y CB 1.507 39.985 38.460 0.030 0.000 1.299 89 Y HN 0.553 nan 8.280 nan 0.000 0.464 90 E N 1.509 121.742 120.200 0.054 0.000 2.263 90 E HA 0.492 4.842 4.350 0.000 0.000 0.264 90 E C -1.485 175.150 176.600 0.058 0.000 0.923 90 E CA -1.226 55.163 56.400 -0.018 0.000 0.802 90 E CB 2.640 32.357 29.700 0.027 0.000 1.228 90 E HN 0.662 nan 8.360 nan 0.000 0.417 91 Q N 0.520 120.330 119.800 0.017 0.000 2.522 91 Q HA 0.391 4.731 4.340 0.000 0.000 0.285 91 Q C -1.207 174.814 176.000 0.034 0.000 0.982 91 Q CA -1.063 54.772 55.803 0.054 0.000 0.805 91 Q CB 1.449 30.233 28.738 0.077 0.000 1.457 91 Q HN 0.178 nan 8.270 nan 0.000 0.394 92 E N 0.718 120.944 120.200 0.043 0.000 2.283 92 E HA 0.382 4.732 4.350 0.000 0.000 0.278 92 E C -1.208 175.409 176.600 0.029 0.000 1.027 92 E CA -0.394 56.029 56.400 0.037 0.000 0.843 92 E CB 1.741 31.465 29.700 0.039 0.000 1.062 92 E HN 0.628 nan 8.360 nan 0.000 0.401 93 C N 5.438 124.753 119.300 0.025 0.000 2.654 93 C HA 0.363 4.823 4.460 0.000 0.000 0.315 93 C C 0.297 175.298 174.990 0.018 0.000 1.054 93 C CA -0.343 58.686 59.018 0.019 0.000 1.419 93 C CB -2.082 25.665 27.740 0.011 0.000 1.889 93 C HN 1.006 nan 8.230 nan 0.000 0.447 94 N N 2.327 121.039 118.700 0.020 0.000 1.290 94 N HA -0.191 4.549 4.740 0.000 0.000 0.157 94 N C 0.992 176.518 175.510 0.027 0.000 0.880 94 N CA 0.812 53.874 53.050 0.020 0.000 1.001 94 N CB -1.391 37.105 38.487 0.017 0.000 1.277 94 N HN 0.686 nan 8.380 nan 0.000 0.532 95 G N 0.378 109.196 108.800 0.030 0.000 2.408 95 G HA2 -0.033 3.927 3.960 0.000 0.000 0.215 95 G HA3 -0.033 3.927 3.960 0.000 0.000 0.215 95 G C 0.175 175.103 174.900 0.046 0.000 1.156 95 G CA 0.757 45.880 45.100 0.038 0.000 0.793 95 G HN 0.531 nan 8.290 nan 0.000 0.535 96 E N 0.286 120.512 120.200 0.044 0.000 2.425 96 E HA 0.277 4.627 4.350 0.000 0.000 0.258 96 E C -0.407 176.224 176.600 0.051 0.000 1.151 96 E CA 0.249 56.682 56.400 0.054 0.000 0.958 96 E CB 0.470 30.191 29.700 0.036 0.000 0.968 96 E HN -0.008 nan 8.360 nan 0.000 0.451 97 T N 1.335 115.930 114.554 0.068 0.000 2.795 97 T HA 0.365 4.716 4.350 0.000 0.000 0.282 97 T C -0.599 174.120 174.700 0.033 0.000 0.980 97 T CA -0.665 61.468 62.100 0.056 0.000 1.012 97 T CB 0.892 69.808 68.868 0.080 0.000 0.936 97 T HN 0.107 nan 8.240 nan 0.000 0.457 98 V N 4.033 123.939 119.914 -0.013 0.000 2.459 98 V HA 0.522 4.642 4.120 0.000 0.000 0.295 98 V C -0.014 175.975 176.094 -0.176 0.000 1.029 98 V CA -0.816 61.441 62.300 -0.072 0.000 0.874 98 V CB 1.763 33.556 31.823 -0.051 0.000 0.985 98 V HN 0.672 nan 8.190 nan 0.000 0.438 99 V N 4.117 123.807 119.914 -0.373 0.000 2.630 99 V HA 0.453 4.573 4.120 0.000 0.000 0.305 99 V C -1.041 174.721 176.094 -0.552 0.000 1.046 99 V CA -0.765 61.230 62.300 -0.508 0.000 0.934 99 V CB 1.790 33.221 31.823 -0.653 0.000 1.003 99 V HN 0.780 nan 8.190 nan 0.000 0.451 100 Y N 3.715 123.713 120.300 -0.502 0.000 2.326 100 Y HA 0.569 5.119 4.550 0.000 0.000 0.331 100 Y C -1.228 174.624 175.900 -0.079 0.000 0.962 100 Y CA -1.229 56.657 58.100 -0.357 0.000 1.167 100 Y CB 1.358 39.420 38.460 -0.663 0.000 1.148 100 Y HN 0.740 nan 8.280 nan 0.000 0.463 101 W N 8.594 129.311 121.300 -0.971 0.000 2.715 101 W HA 0.385 5.045 4.660 0.000 0.000 0.331 101 W C -1.553 174.671 176.519 -0.492 0.000 1.031 101 W CA -0.906 56.107 57.345 -0.552 0.000 1.237 101 W CB 1.689 31.021 29.460 -0.213 0.000 1.378 101 W HN 0.729 nan 8.180 nan 0.000 0.454 102 E N 4.720 124.854 120.200 -0.111 0.000 2.109 102 E HA 0.420 4.770 4.350 0.000 0.000 0.278 102 E C -1.203 175.563 176.600 0.277 0.000 0.954 102 E CA -0.301 56.163 56.400 0.107 0.000 0.779 102 E CB 1.477 31.250 29.700 0.123 0.000 1.093 102 E HN 0.177 nan 8.360 nan 0.000 0.401 103 V N 5.258 125.409 119.914 0.396 0.000 2.439 103 V HA 0.210 4.330 4.120 0.000 0.000 0.282 103 V C 0.242 176.575 176.094 0.399 0.000 1.039 103 V CA -0.705 61.853 62.300 0.429 0.000 0.913 103 V CB 1.302 33.385 31.823 0.432 0.000 0.983 103 V HN 0.650 nan 8.190 nan 0.000 0.460 104 K N 3.823 124.419 120.400 0.327 0.000 2.368 104 K HA 0.364 4.685 4.320 0.000 0.000 0.282 104 K C -1.328 175.448 176.600 0.293 0.000 1.035 104 K CA -0.058 56.400 56.287 0.284 0.000 0.973 104 K CB 0.501 33.109 32.500 0.179 0.000 0.957 104 K HN 0.518 nan 8.250 nan 0.000 0.474 105 Y N 1.908 122.246 120.300 0.063 0.000 2.446 105 Y HA 0.256 4.806 4.550 0.000 0.000 0.345 105 Y C -1.964 173.948 175.900 0.021 0.000 0.984 105 Y CA -2.774 55.333 58.100 0.011 0.000 1.058 105 Y CB 1.184 39.629 38.460 -0.026 0.000 1.220 105 Y HN 0.494 nan 8.280 nan 0.000 0.455 106 P HA -0.048 nan 4.420 nan 0.000 0.258 106 P C -0.613 176.790 177.300 0.173 0.000 1.187 106 P CA 0.268 63.423 63.100 0.091 0.000 0.767 106 P CB -0.035 31.721 31.700 0.092 0.000 0.770 107 F N 5.422 125.408 119.950 0.060 0.000 2.518 107 F HA 0.194 4.721 4.527 0.000 0.000 0.359 107 F C -1.084 174.755 175.800 0.065 0.000 1.118 107 F CA -1.438 56.597 58.000 0.058 0.000 1.287 107 F CB -0.511 38.508 39.000 0.032 0.000 1.132 107 F HN 0.393 nan 8.300 nan 0.000 0.587 111 N N 0.857 119.535 118.700 -0.037 0.000 2.240 111 N HA 0.485 5.225 4.740 0.000 0.000 0.245 111 N C -0.238 175.134 175.510 -0.230 0.000 1.311 111 N CA -0.013 53.033 53.050 -0.007 0.000 0.873 111 N CB -0.013 38.538 38.487 0.107 0.000 1.049 111 N HN 0.598 nan 8.380 nan 0.000 0.466 112 R N -0.271 120.153 120.500 -0.127 0.000 2.564 112 R HA 0.320 4.660 4.340 0.000 0.000 0.284 112 R C -1.599 174.696 176.300 -0.008 0.000 1.031 112 R CA -0.694 55.288 56.100 -0.196 0.000 0.904 112 R CB 1.109 31.218 30.300 -0.318 0.000 1.199 112 R HN 0.662 nan 8.270 nan 0.000 0.443 113 D N 1.100 121.446 120.400 -0.090 0.000 2.340 113 D HA 0.378 5.018 4.640 0.000 0.000 0.240 113 D C -0.881 175.323 176.300 -0.160 0.000 1.001 113 D CA -0.452 53.556 54.000 0.014 0.000 0.888 113 D CB 1.057 41.960 40.800 0.171 0.000 1.310 113 D HN 0.249 nan 8.370 nan 0.000 0.474 114 Y N -0.482 119.751 120.300 -0.112 0.000 2.499 114 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 114 Y C -0.279 175.650 175.900 0.048 0.000 0.987 114 Y CA -1.145 56.941 58.100 -0.023 0.000 1.044 114 Y CB 2.504 40.913 38.460 -0.085 0.000 1.245 114 Y HN 0.197 nan 8.280 nan 0.000 0.461 115 V N 4.087 124.182 119.914 0.302 0.000 2.577 115 V HA 0.633 4.753 4.120 0.000 0.000 0.303 115 V C -1.321 174.955 176.094 0.302 0.000 1.042 115 V CA -0.977 61.438 62.300 0.191 0.000 0.872 115 V CB 1.275 33.198 31.823 0.167 0.000 0.998 115 V HN 0.745 nan 8.190 nan 0.000 0.423 116 Y N 2.557 122.941 120.300 0.139 0.000 2.741 116 Y HA 0.742 5.292 4.550 0.000 0.000 0.339 116 Y C -1.751 174.223 175.900 0.125 0.000 1.226 116 Y CA -1.548 56.650 58.100 0.162 0.000 1.072 116 Y CB 1.104 39.748 38.460 0.307 0.000 1.331 116 Y HN 0.404 nan 8.280 nan 0.000 0.453 117 L N 2.722 124.157 121.223 0.354 0.000 2.312 117 L HA 0.687 5.027 4.340 0.000 0.000 0.281 117 L C -0.180 176.966 176.870 0.461 0.000 1.070 117 L CA -0.588 54.382 54.840 0.217 0.000 0.805 117 L CB 1.642 43.663 42.059 -0.063 0.000 1.174 117 L HN 0.755 nan 8.230 nan 0.000 0.434 118 R N 2.683 123.445 120.500 0.436 0.000 2.628 118 R HA 0.476 4.816 4.340 0.000 0.000 0.288 118 R C -1.387 175.180 176.300 0.444 0.000 0.980 118 R CA -0.489 55.910 56.100 0.497 0.000 0.891 118 R CB 1.710 32.278 30.300 0.448 0.000 1.188 118 R HN 0.613 nan 8.270 nan 0.000 0.450 119 Q N 3.114 123.160 119.800 0.410 0.000 2.271 119 Q HA 0.282 4.622 4.340 0.000 0.000 0.268 119 Q C -1.579 174.576 176.000 0.259 0.000 1.021 119 Q CA -0.809 55.206 55.803 0.354 0.000 0.802 119 Q CB 2.000 31.071 28.738 0.554 0.000 1.282 119 Q HN 0.593 nan 8.270 nan 0.000 0.431 120 R N 3.874 124.529 120.500 0.259 0.000 2.288 120 R HA 0.447 4.787 4.340 0.000 0.000 0.326 120 R C -1.040 175.375 176.300 0.192 0.000 0.959 120 R CA -0.297 55.945 56.100 0.237 0.000 0.834 120 R CB 0.867 31.279 30.300 0.186 0.000 1.157 120 R HN 0.531 nan 8.270 nan 0.000 0.470 121 R N 2.550 123.178 120.500 0.212 0.000 2.532 121 R HA 0.223 4.564 4.340 0.000 0.000 0.295 121 R C -1.057 175.225 176.300 -0.030 0.000 0.968 121 R CA -0.848 55.188 56.100 -0.108 0.000 0.916 121 R CB 1.528 31.377 30.300 -0.751 0.000 1.124 121 R HN 0.554 nan 8.270 nan 0.000 0.463 122 D N 4.084 124.462 120.400 -0.037 0.000 2.485 122 D HA 0.186 4.827 4.640 0.000 0.000 0.221 122 D C 0.109 176.343 176.300 -0.110 0.000 1.112 122 D CA -0.130 53.876 54.000 0.009 0.000 0.911 122 D CB 0.665 41.525 40.800 0.101 0.000 1.019 122 D HN 0.203 nan 8.370 nan 0.000 0.516 123 L N 1.110 122.236 121.223 -0.163 0.000 2.464 123 L HA 0.247 4.587 4.340 0.000 0.000 0.264 123 L C 1.000 177.803 176.870 -0.111 0.000 1.199 123 L CA -0.053 54.676 54.840 -0.184 0.000 0.818 123 L CB 0.692 42.590 42.059 -0.268 0.000 1.102 123 L HN 0.145 nan 8.230 nan 0.000 0.473 127 G N 1.959 110.775 108.800 0.028 0.000 2.205 127 G HA2 -0.404 3.556 3.960 0.000 0.000 0.269 127 G HA3 -0.404 3.556 3.960 0.000 0.000 0.269 127 G C 0.445 175.351 174.900 0.010 0.000 0.977 127 G CA 1.005 46.115 45.100 0.016 0.000 0.652 127 G HN 0.272 nan 8.290 nan 0.000 0.539 128 R N 0.778 121.287 120.500 0.017 0.000 2.265 128 R HA 0.428 4.768 4.340 0.000 0.000 0.314 128 R C 0.044 176.336 176.300 -0.013 0.000 1.053 128 R CA -0.483 55.621 56.100 0.008 0.000 0.931 128 R CB 0.325 30.639 30.300 0.022 0.000 1.024 128 R HN 0.129 nan 8.270 nan 0.000 0.457 129 K N 5.951 126.320 120.400 -0.051 0.000 2.264 129 K HA 0.294 4.614 4.320 0.000 0.000 0.277 129 K C -0.469 176.015 176.600 -0.194 0.000 1.067 129 K CA -0.209 55.998 56.287 -0.132 0.000 0.900 129 K CB 1.130 33.538 32.500 -0.154 0.000 1.124 129 K HN 0.501 nan 8.250 nan 0.000 0.469 130 I N 3.783 124.240 120.570 -0.188 0.000 2.389 130 I HA 0.161 4.331 4.170 0.000 0.000 0.288 130 I C 0.025 176.039 176.117 -0.173 0.000 0.999 130 I CA -0.869 60.349 61.300 -0.137 0.000 1.129 130 I CB 1.165 39.146 38.000 -0.032 0.000 1.288 130 I HN 0.406 nan 8.210 nan 0.000 0.444 131 H N 5.963 125.041 119.070 0.014 0.000 2.604 131 H HA 0.431 4.987 4.556 0.000 0.000 0.306 131 H C -0.571 174.765 175.328 0.013 0.000 1.075 131 H CA -0.266 55.790 56.048 0.014 0.000 1.357 131 H CB 1.747 31.524 29.762 0.025 0.000 1.426 131 H HN 0.201 nan 8.280 nan 0.000 0.470 132 V N 5.974 125.978 119.914 0.150 0.000 2.680 132 V HA 0.436 4.556 4.120 0.000 0.000 0.309 132 V C 0.196 176.371 176.094 0.135 0.000 1.052 132 V CA -0.664 61.709 62.300 0.122 0.000 0.908 132 V CB 2.390 34.327 31.823 0.190 0.000 1.001 132 V HN 0.581 nan 8.190 nan 0.000 0.431 133 I N 4.632 125.183 120.570 -0.032 0.000 2.769 133 I HA 0.620 4.790 4.170 0.000 0.000 0.298 133 I C -1.154 174.783 176.117 -0.300 0.000 1.128 133 I CA -0.683 60.572 61.300 -0.075 0.000 1.031 133 I CB 2.327 40.316 38.000 -0.018 0.000 1.235 133 I HN 0.315 nan 8.210 nan 0.000 0.423 134 L N 3.714 124.688 121.223 -0.415 0.000 2.424 134 L HA 0.943 5.284 4.340 0.000 0.000 0.258 134 L C -0.713 176.039 176.870 -0.196 0.000 0.995 134 L CA -0.665 53.814 54.840 -0.601 0.000 0.821 134 L CB 2.228 43.445 42.059 -1.404 0.000 1.383 134 L HN 0.760 nan 8.230 nan 0.000 0.410 135 A N 2.162 124.976 122.820 -0.010 0.000 2.572 135 A HA 0.970 5.290 4.320 0.000 0.000 0.295 135 A C -1.339 176.283 177.584 0.063 0.000 1.072 135 A CA -0.625 51.546 52.037 0.222 0.000 0.691 135 A CB 2.383 21.395 19.000 0.021 0.000 1.291 135 A HN 0.835 nan 8.150 nan 0.000 0.404 136 R N 0.215 120.817 120.500 0.170 0.000 2.687 136 R HA 0.600 4.940 4.340 0.000 0.000 0.265 136 R C -1.152 175.275 176.300 0.211 0.000 1.048 136 R CA -0.513 55.606 56.100 0.032 0.000 0.884 136 R CB 0.759 31.089 30.300 0.050 0.000 1.258 136 R HN 0.539 nan 8.270 nan 0.000 0.469 137 S N 0.897 116.735 115.700 0.230 0.000 2.560 137 S HA 0.243 4.713 4.470 0.000 0.000 0.284 137 S C -0.278 174.409 174.600 0.145 0.000 1.327 137 S CA 0.409 58.767 58.200 0.264 0.000 1.055 137 S CB 0.964 64.292 63.200 0.214 0.000 0.868 137 S HN 0.535 nan 8.310 nan 0.000 0.506 138 T N 1.415 116.053 114.554 0.141 0.000 2.889 138 T HA 0.575 4.925 4.350 0.000 0.000 0.315 138 T C -0.760 173.982 174.700 0.070 0.000 1.291 138 T CA -0.702 61.441 62.100 0.071 0.000 1.028 138 T CB 1.076 69.969 68.868 0.041 0.000 1.235 138 T HN 0.620 nan 8.240 nan 0.000 0.491 142 Q N 0.075 119.873 119.800 -0.003 0.000 2.170 142 Q HA 0.054 4.394 4.340 0.000 0.000 0.203 142 Q C 0.791 176.780 176.000 -0.019 0.000 0.976 142 Q CA 0.933 56.731 55.803 -0.008 0.000 0.858 142 Q CB -0.027 28.710 28.738 -0.001 0.000 0.907 142 Q HN 0.332 nan 8.270 nan 0.000 0.433 143 L N 1.494 122.706 121.223 -0.019 0.000 2.417 143 L HA 0.424 4.764 4.340 0.000 0.000 0.258 143 L C 0.193 177.050 176.870 -0.022 0.000 1.088 143 L CA -0.829 53.987 54.840 -0.041 0.000 0.975 143 L CB 0.287 42.318 42.059 -0.048 0.000 1.341 143 L HN 0.139 nan 8.230 nan 0.000 0.431 144 G N 1.426 110.211 108.800 -0.025 0.000 2.543 144 G HA2 0.276 4.236 3.960 0.000 0.000 0.290 144 G HA3 0.276 4.236 3.960 0.000 0.000 0.290 144 G C -0.394 174.499 174.900 -0.012 0.000 1.310 144 G CA -0.543 44.550 45.100 -0.013 0.000 1.025 144 G HN 0.472 nan 8.290 nan 0.000 0.502 145 E N -0.342 119.854 120.200 -0.006 0.000 2.398 145 E HA 0.200 4.550 4.350 0.000 0.000 0.263 145 E C 0.039 176.636 176.600 -0.005 0.000 1.046 145 E CA 0.304 56.702 56.400 -0.002 0.000 0.908 145 E CB 0.922 30.616 29.700 -0.010 0.000 0.963 145 E HN 0.235 nan 8.360 nan 0.000 0.431 146 R N 1.078 121.582 120.500 0.006 0.000 2.474 146 R HA 0.300 4.640 4.340 0.000 0.000 0.295 146 R C -0.471 175.831 176.300 0.002 0.000 0.980 146 R CA -0.513 55.592 56.100 0.008 0.000 0.934 146 R CB 1.574 31.895 30.300 0.034 0.000 1.101 146 R HN 0.347 nan 8.270 nan 0.000 0.469 147 S N 0.617 116.317 115.700 0.001 0.000 2.523 147 S HA 0.375 4.845 4.470 0.000 0.000 0.275 147 S C 1.045 175.647 174.600 0.003 0.000 1.281 147 S CA 0.743 58.942 58.200 -0.002 0.000 1.050 147 S CB 1.353 64.552 63.200 -0.001 0.000 0.937 147 S HN 0.910 nan 8.310 nan 0.000 0.492 148 G N 2.257 111.053 108.800 -0.007 0.000 2.299 148 G HA2 -0.227 3.733 3.960 0.000 0.000 0.237 148 G HA3 -0.227 3.733 3.960 0.000 0.000 0.237 148 G C 0.029 174.919 174.900 -0.015 0.000 1.027 148 G CA 0.098 45.196 45.100 -0.004 0.000 0.619 148 G HN 0.731 nan 8.290 nan 0.000 0.513 149 V N 1.550 121.458 119.914 -0.010 0.000 2.667 149 V HA 0.686 4.806 4.120 0.000 0.000 0.308 149 V C 0.333 176.393 176.094 -0.056 0.000 1.048 149 V CA -0.750 61.539 62.300 -0.019 0.000 0.928 149 V CB 1.885 33.733 31.823 0.041 0.000 1.004 149 V HN 0.300 nan 8.190 nan 0.000 0.444 150 I N 3.993 124.495 120.570 -0.114 0.000 2.297 150 I HA 0.379 4.549 4.170 0.000 0.000 0.291 150 I C 0.351 176.364 176.117 -0.173 0.000 1.033 150 I CA -0.435 60.775 61.300 -0.150 0.000 1.253 150 I CB 0.993 38.864 38.000 -0.216 0.000 1.396 150 I HN 0.453 nan 8.210 nan 0.000 0.476 151 R N 6.330 126.754 120.500 -0.126 0.000 2.351 151 R HA 0.201 4.541 4.340 0.000 0.000 0.318 151 R C -1.105 175.061 176.300 -0.224 0.000 1.055 151 R CA -0.209 55.811 56.100 -0.133 0.000 0.968 151 R CB 0.181 30.446 30.300 -0.058 0.000 0.974 151 R HN 0.410 nan 8.270 nan 0.000 0.439 152 V N 7.202 126.869 119.914 -0.411 0.000 2.372 152 V HA 0.128 4.249 4.120 0.000 0.000 0.261 152 V C 1.016 176.964 176.094 -0.243 0.000 1.055 152 V CA -0.104 61.907 62.300 -0.481 0.000 0.930 152 V CB 0.874 32.037 31.823 -1.099 0.000 1.031 152 V HN 0.782 nan 8.190 nan 0.000 0.479 153 K N 2.491 122.821 120.400 -0.115 0.000 2.314 153 K HA 0.107 4.427 4.320 0.000 0.000 0.198 153 K C 0.194 176.819 176.600 0.041 0.000 1.045 153 K CA 0.388 56.663 56.287 -0.019 0.000 0.988 153 K CB 0.260 32.752 32.500 -0.014 0.000 0.783 153 K HN 0.597 nan 8.250 nan 0.000 0.484 154 Q N 0.331 120.156 119.800 0.041 0.000 2.357 154 Q HA 0.338 4.678 4.340 0.000 0.000 0.266 154 Q C -1.653 174.446 176.000 0.165 0.000 1.021 154 Q CA -0.558 55.316 55.803 0.118 0.000 0.784 154 Q CB 1.341 30.167 28.738 0.146 0.000 1.243 154 Q HN 0.114 nan 8.270 nan 0.000 0.465 155 Y N 1.474 121.792 120.300 0.030 0.000 2.480 155 Y HA 0.548 5.098 4.550 0.000 0.000 0.329 155 Y C -1.963 173.917 175.900 -0.034 0.000 1.127 155 Y CA -0.872 57.203 58.100 -0.042 0.000 1.037 155 Y CB 1.505 39.971 38.460 0.009 0.000 1.320 155 Y HN 0.525 nan 8.280 nan 0.000 0.446 156 K N 5.408 125.389 120.400 -0.700 0.000 2.550 156 K HA 0.614 4.934 4.320 0.000 0.000 0.252 156 K C -2.058 174.127 176.600 -0.691 0.000 0.943 156 K CA -0.896 55.032 56.287 -0.598 0.000 0.806 156 K CB 2.660 35.109 32.500 -0.084 0.000 1.289 156 K HN 0.789 nan 8.250 nan 0.000 0.435 157 Q N 1.328 120.733 119.800 -0.657 0.000 2.553 157 Q HA 0.599 4.940 4.340 0.000 0.000 0.293 157 Q C -1.810 174.045 176.000 -0.241 0.000 1.038 157 Q CA -0.763 54.771 55.803 -0.448 0.000 0.777 157 Q CB 2.501 30.913 28.738 -0.545 0.000 1.487 157 Q HN 0.945 nan 8.270 nan 0.000 0.426 158 S N 0.855 116.443 115.700 -0.187 0.000 2.556 158 S HA 0.667 5.137 4.470 0.000 0.000 0.280 158 S C -2.077 172.376 174.600 -0.245 0.000 1.141 158 S CA -0.801 57.272 58.200 -0.212 0.000 0.883 158 S CB 1.430 64.537 63.200 -0.154 0.000 1.103 158 S HN 0.599 nan 8.310 nan 0.000 0.453 159 L N 1.554 122.627 121.223 -0.249 0.000 2.371 159 L HA 1.014 5.354 4.340 0.000 0.000 0.262 159 L C -1.054 175.741 176.870 -0.125 0.000 1.006 159 L CA -0.262 54.417 54.840 -0.269 0.000 0.818 159 L CB 1.954 43.750 42.059 -0.439 0.000 1.354 159 L HN 1.433 nan 8.230 nan 0.000 0.415 160 A N 4.604 127.404 122.820 -0.034 0.000 2.429 160 A HA 0.779 5.099 4.320 0.000 0.000 0.289 160 A C -1.627 176.006 177.584 0.081 0.000 1.043 160 A CA -0.432 51.646 52.037 0.068 0.000 0.722 160 A CB 0.884 19.986 19.000 0.170 0.000 1.243 160 A HN 0.454 nan 8.150 nan 0.000 0.415 161 I N 1.380 122.005 120.570 0.091 0.000 2.441 161 I HA 0.625 4.796 4.170 0.000 0.000 0.295 161 I C 0.284 176.474 176.117 0.122 0.000 0.994 161 I CA -0.334 61.036 61.300 0.117 0.000 1.144 161 I CB 1.253 39.346 38.000 0.154 0.000 1.314 161 I HN 0.807 nan 8.210 nan 0.000 0.445 162 E N 1.705 121.967 120.200 0.103 0.000 2.456 162 E HA 0.397 4.747 4.350 0.000 0.000 0.276 162 E C -1.156 175.491 176.600 0.078 0.000 0.981 162 E CA -0.747 55.695 56.400 0.069 0.000 0.814 162 E CB 2.532 32.265 29.700 0.056 0.000 1.382 162 E HN 0.517 nan 8.360 nan 0.000 0.459 163 S N 0.607 116.342 115.700 0.058 0.000 2.562 163 S HA 0.026 4.496 4.470 0.000 0.000 0.275 163 S C 0.416 175.044 174.600 0.047 0.000 1.281 163 S CA -0.447 57.787 58.200 0.056 0.000 1.045 163 S CB 0.607 63.835 63.200 0.046 0.000 0.962 163 S HN 0.627 nan 8.310 nan 0.000 0.503 164 D N 2.633 123.060 120.400 0.045 0.000 2.363 164 D HA 0.115 4.755 4.640 0.000 0.000 0.226 164 D C 1.275 177.593 176.300 0.030 0.000 1.020 164 D CA 0.914 54.937 54.000 0.039 0.000 0.892 164 D CB -0.516 40.306 40.800 0.038 0.000 0.900 164 D HN 0.920 nan 8.370 nan 0.000 0.531 165 G N 0.181 108.999 108.800 0.029 0.000 2.241 165 G HA2 -0.334 3.626 3.960 0.000 0.000 0.244 165 G HA3 -0.334 3.626 3.960 0.000 0.000 0.244 165 G C 0.897 175.810 174.900 0.021 0.000 0.998 165 G CA 0.571 45.684 45.100 0.023 0.000 0.621 165 G HN 0.512 nan 8.290 nan 0.000 0.519 166 K N -0.075 120.339 120.400 0.023 0.000 4.259 166 K HA 0.438 4.758 4.320 0.000 0.000 0.182 166 K C 1.709 178.323 176.600 0.023 0.000 1.151 166 K CA 0.308 56.607 56.287 0.020 0.000 1.809 166 K CB 0.068 32.578 32.500 0.018 0.000 2.506 166 K HN 0.229 nan 8.250 nan 0.000 0.516 167 K N 0.229 120.642 120.400 0.023 0.000 2.413 167 K HA 0.302 4.622 4.320 0.000 0.000 0.204 167 K C 0.418 177.034 176.600 0.028 0.000 1.041 167 K CA -0.372 55.929 56.287 0.025 0.000 1.082 167 K CB 1.421 33.932 32.500 0.019 0.000 0.871 167 K HN 0.319 nan 8.250 nan 0.000 0.535 168 G N 0.432 109.250 108.800 0.030 0.000 3.209 168 G HA2 0.525 4.485 3.960 0.000 0.000 0.236 168 G HA3 0.525 4.485 3.960 0.000 0.000 0.236 168 G C -1.210 173.717 174.900 0.045 0.000 1.329 168 G CA -0.818 44.302 45.100 0.032 0.000 1.015 168 G HN 0.169 nan 8.290 nan 0.000 0.571 169 S N -1.116 114.613 115.700 0.048 0.000 2.568 169 S HA 0.641 5.111 4.470 0.000 0.000 0.293 169 S C -0.827 173.812 174.600 0.065 0.000 1.089 169 S CA -0.868 57.369 58.200 0.062 0.000 0.945 169 S CB 2.451 65.694 63.200 0.073 0.000 1.077 169 S HN 0.637 nan 8.310 nan 0.000 0.485 170 K N 1.314 121.759 120.400 0.075 0.000 2.185 170 K HA 0.668 4.988 4.320 0.000 0.000 0.269 170 K C -0.821 175.843 176.600 0.106 0.000 0.987 170 K CA -0.672 55.668 56.287 0.089 0.000 0.865 170 K CB 1.025 33.573 32.500 0.080 0.000 1.090 170 K HN 0.686 nan 8.250 nan 0.000 0.450 171 V N 0.939 120.930 119.914 0.129 0.000 3.040 171 V HA 0.775 4.896 4.120 0.000 0.000 0.312 171 V C -1.234 174.992 176.094 0.220 0.000 1.115 171 V CA -0.915 61.464 62.300 0.131 0.000 0.998 171 V CB 1.533 33.392 31.823 0.061 0.000 1.042 171 V HN 0.850 nan 8.190 nan 0.000 0.433 175 Y N 7.839 127.635 120.300 -0.841 0.000 2.376 175 Y HA 0.747 5.297 4.550 0.000 0.000 0.340 175 Y C -2.018 173.628 175.900 -0.422 0.000 0.965 175 Y CA -1.267 56.496 58.100 -0.563 0.000 1.078 175 Y CB 1.352 39.618 38.460 -0.323 0.000 1.193 175 Y HN 0.625 nan 8.280 nan 0.000 0.452 176 F N 6.710 126.239 119.950 -0.701 0.000 2.604 176 F HA 0.424 4.951 4.527 0.000 0.000 0.316 176 F C -1.927 173.755 175.800 -0.196 0.000 1.136 176 F CA -0.532 57.335 58.000 -0.223 0.000 0.989 176 F CB 1.381 40.349 39.000 -0.054 0.000 1.258 176 F HN 0.649 nan 8.300 nan 0.000 0.451 177 D N 3.782 123.553 120.400 -1.049 0.000 2.648 177 D HA 0.165 4.805 4.640 0.000 0.000 0.244 177 D C -2.178 173.686 176.300 -0.728 0.000 1.244 177 D CA -0.578 53.076 54.000 -0.577 0.000 0.772 177 D CB 1.869 42.696 40.800 0.045 0.000 1.379 177 D HN 0.437 nan 8.370 nan 0.000 0.428 178 N N 1.745 120.237 118.700 -0.347 0.000 2.609 178 N HA 0.310 5.050 4.740 0.000 0.000 0.234 178 N C -1.921 173.507 175.510 -0.137 0.000 1.001 178 N CA -1.981 50.954 53.050 -0.191 0.000 0.926 178 N CB 1.325 39.784 38.487 -0.046 0.000 1.130 178 N HN 0.122 nan 8.380 nan 0.000 0.510 179 P HA -0.055 nan 4.420 nan 0.000 0.218 179 P C 0.450 177.659 177.300 -0.150 0.000 1.147 179 P CA 1.503 64.536 63.100 -0.111 0.000 0.827 179 P CB 0.048 31.719 31.700 -0.049 0.000 0.778 180 G N -2.283 106.453 108.800 -0.108 0.000 2.182 180 G HA2 0.089 4.049 3.960 0.000 0.000 0.248 180 G HA3 0.089 4.049 3.960 0.000 0.000 0.248 180 G C 0.361 175.207 174.900 -0.091 0.000 1.042 180 G CA -0.242 44.798 45.100 -0.101 0.000 0.775 180 G HN 0.780 nan 8.290 nan 0.000 0.501 181 G N -1.527 107.232 108.800 -0.069 0.000 2.340 181 G HA2 0.610 4.570 3.960 0.000 0.000 0.298 181 G HA3 0.610 4.570 3.960 0.000 0.000 0.298 181 G C -0.424 174.454 174.900 -0.036 0.000 1.498 181 G CA -0.184 44.882 45.100 -0.058 0.000 0.847 181 G HN 0.745 nan 8.290 nan 0.000 0.594 182 Q N -0.586 119.201 119.800 -0.022 0.000 2.392 182 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 182 Q C -0.591 175.392 176.000 -0.029 0.000 1.003 182 Q CA 0.012 55.809 55.803 -0.009 0.000 0.888 182 Q CB 1.361 30.099 28.738 -0.000 0.000 1.260 182 Q HN 0.305 nan 8.270 nan 0.000 0.435 183 I N 2.925 123.475 120.570 -0.032 0.000 2.355 183 I HA 0.271 4.441 4.170 0.000 0.000 0.288 183 I C -2.178 173.845 176.117 -0.157 0.000 0.999 183 I CA -2.399 58.841 61.300 -0.101 0.000 1.163 183 I CB 1.103 39.055 38.000 -0.079 0.000 1.316 183 I HN 0.437 nan 8.210 nan 0.000 0.454 184 P HA 0.111 nan 4.420 nan 0.000 0.265 184 P C 0.895 177.999 177.300 -0.326 0.000 1.193 184 P CA 0.023 62.930 63.100 -0.321 0.000 0.765 184 P CB 0.625 31.966 31.700 -0.597 0.000 0.823 185 S N 3.023 118.668 115.700 -0.091 0.000 2.392 185 S HA -0.227 4.243 4.470 0.000 0.000 0.232 185 S C 1.743 176.360 174.600 0.028 0.000 1.041 185 S CA 1.145 59.334 58.200 -0.020 0.000 1.026 185 S CB -1.283 61.956 63.200 0.065 0.000 0.845 185 S HN 0.777 nan 8.310 nan 0.000 0.465 186 W N 1.337 122.665 121.300 0.046 0.000 2.392 186 W HA 0.054 4.714 4.660 0.000 0.000 0.279 186 W C 1.622 178.204 176.519 0.104 0.000 1.225 186 W CA 0.343 57.727 57.345 0.064 0.000 1.233 186 W CB -0.613 28.878 29.460 0.051 0.000 1.122 186 W HN 0.355 nan 8.180 nan 0.000 0.561 187 L N 1.534 122.379 121.223 -0.630 0.000 2.179 187 L HA -0.068 4.272 4.340 0.000 0.000 0.208 187 L C 2.389 179.218 176.870 -0.069 0.000 1.096 187 L CA 1.394 55.859 54.840 -0.626 0.000 0.779 187 L CB -0.776 40.609 42.059 -1.122 0.000 0.922 187 L HN -0.190 nan 8.230 nan 0.000 0.443 188 I N -0.024 120.475 120.570 -0.117 0.000 2.202 188 I HA -0.240 3.930 4.170 0.000 0.000 0.242 188 I C 2.383 178.500 176.117 0.001 0.000 1.091 188 I CA 1.154 62.409 61.300 -0.074 0.000 1.368 188 I CB -1.785 36.147 38.000 -0.114 0.000 1.058 188 I HN 0.460 nan 8.210 nan 0.000 0.410 189 N N 0.628 119.370 118.700 0.069 0.000 2.069 189 N HA -0.277 4.463 4.740 0.000 0.000 0.191 189 N C 2.042 177.632 175.510 0.133 0.000 1.031 189 N CA 1.762 54.873 53.050 0.101 0.000 0.852 189 N CB -0.347 38.237 38.487 0.160 0.000 1.018 189 N HN 0.493 nan 8.380 nan 0.000 0.423 190 W N 1.729 123.095 121.300 0.111 0.000 2.342 190 W HA -0.066 4.594 4.660 0.000 0.000 0.297 190 W C 2.276 178.816 176.519 0.034 0.000 1.213 190 W CA 2.313 59.733 57.345 0.125 0.000 1.251 190 W CB -0.459 29.149 29.460 0.247 0.000 1.136 190 W HN 0.178 nan 8.180 nan 0.000 0.526 191 A N 0.701 123.388 122.820 -0.221 0.000 1.874 191 A HA 0.099 4.419 4.320 0.000 0.000 0.214 191 A C 2.122 179.424 177.584 -0.469 0.000 1.189 191 A CA 2.038 53.702 52.037 -0.621 0.000 0.615 191 A CB -1.501 17.361 19.000 -0.230 0.000 0.830 191 A HN 0.413 nan 8.150 nan 0.000 0.443 192 A N -0.570 122.098 122.820 -0.253 0.000 1.972 192 A HA -0.097 4.223 4.320 0.000 0.000 0.219 192 A C 2.072 179.545 177.584 -0.186 0.000 1.169 192 A CA 1.725 53.651 52.037 -0.184 0.000 0.635 192 A CB -0.212 18.724 19.000 -0.107 0.000 0.810 192 A HN 0.343 nan 8.150 nan 0.000 0.446 193 K N -0.911 119.365 120.400 -0.206 0.000 2.099 193 K HA 0.054 4.374 4.320 0.000 0.000 0.203 193 K C 1.590 178.051 176.600 -0.232 0.000 1.047 193 K CA 1.242 57.429 56.287 -0.165 0.000 0.963 193 K CB -0.334 32.117 32.500 -0.082 0.000 0.759 193 K HN 0.627 nan 8.250 nan 0.000 0.451 194 N N -0.541 117.893 118.700 -0.443 0.000 2.742 194 N HA -0.046 4.694 4.740 0.000 0.000 0.233 194 N C 1.827 176.997 175.510 -0.567 0.000 1.033 194 N CA 0.607 53.401 53.050 -0.426 0.000 0.993 194 N CB 0.377 38.645 38.487 -0.366 0.000 1.544 194 N HN 0.058 nan 8.380 nan 0.000 0.459 195 G N 2.038 110.074 108.800 -1.274 0.000 2.672 195 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 195 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 195 G C 1.525 176.150 174.900 -0.458 0.000 1.238 195 G CA 1.503 45.874 45.100 -1.215 0.000 0.791 195 G HN 0.193 nan 8.290 nan 0.000 0.606 196 V N 2.424 122.087 119.914 -0.418 0.000 2.255 196 V HA -0.133 3.987 4.120 0.000 0.000 0.247 196 V C 0.587 176.675 176.094 -0.011 0.000 1.051 196 V CA 2.521 64.722 62.300 -0.165 0.000 1.018 196 V CB -1.126 30.592 31.823 -0.176 0.000 0.641 196 V HN 0.288 nan 8.190 nan 0.000 0.445 197 P HA -0.209 nan 4.420 nan 0.000 0.214 197 P C 1.282 178.583 177.300 0.001 0.000 1.172 197 P CA 2.071 65.144 63.100 -0.045 0.000 0.925 197 P CB -0.269 31.381 31.700 -0.083 0.000 0.793 198 N N -2.132 116.575 118.700 0.012 0.000 2.289 198 N HA -0.167 4.573 4.740 0.000 0.000 0.184 198 N C 1.647 177.225 175.510 0.115 0.000 1.016 198 N CA 0.435 53.522 53.050 0.061 0.000 0.872 198 N CB -0.488 38.058 38.487 0.097 0.000 0.973 198 N HN 0.121 nan 8.380 nan 0.000 0.433 199 F N 2.327 122.303 119.950 0.042 0.000 2.039 199 F HA -0.035 4.492 4.527 0.000 0.000 0.294 199 F C 2.067 177.907 175.800 0.067 0.000 1.130 199 F CA 1.037 59.105 58.000 0.113 0.000 1.189 199 F CB -0.569 38.464 39.000 0.056 0.000 0.983 199 F HN -0.143 nan 8.300 nan 0.000 0.471 200 L N 0.373 121.556 121.223 -0.067 0.000 2.137 200 L HA -0.291 4.049 4.340 0.000 0.000 0.213 200 L C 2.539 179.266 176.870 -0.238 0.000 1.085 200 L CA 1.831 56.564 54.840 -0.178 0.000 0.760 200 L CB -0.819 41.239 42.059 -0.001 0.000 0.893 200 L HN 0.223 nan 8.230 nan 0.000 0.434 201 K N 0.202 120.510 120.400 -0.154 0.000 1.963 201 K HA -0.121 4.200 4.320 0.000 0.000 0.216 201 K C 0.739 177.213 176.600 -0.211 0.000 1.045 201 K CA 1.110 57.316 56.287 -0.135 0.000 0.954 201 K CB -0.072 32.390 32.500 -0.064 0.000 0.732 201 K HN 0.175 nan 8.250 nan 0.000 0.442 205 R N 1.268 121.619 120.500 -0.248 0.000 2.117 205 R HA -0.088 4.252 4.340 0.000 0.000 0.243 205 R C 2.042 178.209 176.300 -0.223 0.000 1.143 205 R CA 2.581 58.567 56.100 -0.191 0.000 0.968 205 R CB -0.449 29.750 30.300 -0.170 0.000 0.863 205 R HN 0.653 nan 8.270 nan 0.000 0.444 206 A N -0.148 122.410 122.820 -0.436 0.000 1.933 206 A HA -0.155 4.165 4.320 0.000 0.000 0.218 206 A C 2.467 179.951 177.584 -0.167 0.000 1.175 206 A CA 1.535 53.268 52.037 -0.507 0.000 0.628 206 A CB -0.926 17.210 19.000 -1.440 0.000 0.814 206 A HN 0.596 nan 8.150 nan 0.000 0.444 207 C N -1.227 117.947 119.300 -0.210 0.000 2.436 207 C HA -0.128 4.332 4.460 0.000 0.000 0.277 207 C C 2.787 177.811 174.990 0.057 0.000 1.241 207 C CA 1.221 60.205 59.018 -0.057 0.000 1.721 207 C CB -1.299 26.387 27.740 -0.091 0.000 2.043 207 C HN 0.761 nan 8.230 nan 0.000 0.472 208 Q N 1.113 120.910 119.800 -0.006 0.000 1.985 208 Q HA -0.223 4.118 4.340 0.000 0.000 0.207 208 Q C 1.964 178.000 176.000 0.060 0.000 0.996 208 Q CA 1.995 57.808 55.803 0.017 0.000 0.851 208 Q CB -0.267 28.462 28.738 -0.015 0.000 0.921 208 Q HN 0.627 nan 8.270 nan 0.000 0.418 209 N N -0.247 118.490 118.700 0.062 0.000 2.258 209 N HA -0.177 4.563 4.740 0.000 0.000 0.187 209 N C 0.627 176.242 175.510 0.176 0.000 1.012 209 N CA 0.658 53.773 53.050 0.108 0.000 0.870 209 N CB -0.648 37.909 38.487 0.117 0.000 0.977 209 N HN 0.271 nan 8.380 nan 0.000 0.434 210 Y N 0.000 120.331 120.300 0.052 0.000 2.660 210 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 210 Y CA 0.000 58.054 58.100 -0.076 0.000 1.940 210 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758