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 1ot3_1_H DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.717 174.700 0.028 0.000 1.109 12 T CA 0.000 62.107 62.100 0.012 0.000 1.349 12 T CB 0.000 68.874 68.868 0.010 0.000 0.612 13 K N 1.397 121.813 120.400 0.026 0.000 2.237 13 K HA 0.464 4.784 4.320 -0.000 0.000 0.270 13 K C -0.566 176.101 176.600 0.111 0.000 1.015 13 K CA -0.697 55.627 56.287 0.062 0.000 0.949 13 K CB 0.565 33.109 32.500 0.074 0.000 0.976 13 K HN 0.280 nan 8.250 nan 0.000 0.472 14 Y N 1.569 121.879 120.300 0.018 0.000 2.610 14 Y HA 0.064 4.614 4.550 -0.000 0.000 0.332 14 Y C 0.764 176.708 175.900 0.073 0.000 1.201 14 Y CA 0.935 59.055 58.100 0.035 0.000 1.465 14 Y CB 0.267 38.745 38.460 0.030 0.000 1.283 14 Y HN 0.855 nan 8.280 nan 0.000 0.563 15 A N 3.446 125.917 122.820 -0.581 0.000 3.021 15 A HA -0.310 4.010 4.320 -0.000 0.000 0.257 15 A C 0.491 177.998 177.584 -0.128 0.000 1.277 15 A CA 0.925 52.695 52.037 -0.444 0.000 1.012 15 A CB -2.531 16.202 19.000 -0.445 0.000 1.147 15 A HN 0.829 nan 8.150 nan 0.000 0.861 16 E N -0.383 119.730 120.200 -0.146 0.000 2.344 16 E HA 0.415 4.765 4.350 -0.000 0.000 0.270 16 E C 1.364 177.817 176.600 -0.246 0.000 1.021 16 E CA 1.058 57.265 56.400 -0.321 0.000 0.887 16 E CB 0.115 29.668 29.700 -0.245 0.000 0.997 16 E HN 1.845 nan 8.360 nan 0.000 0.429 17 G N 3.246 111.867 108.800 -0.298 0.000 2.179 17 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 17 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 17 G C 0.649 175.506 174.900 -0.073 0.000 1.010 17 G CA 0.857 45.870 45.100 -0.144 0.000 0.736 17 G HN 0.753 nan 8.290 nan 0.000 0.513 18 T N -3.882 110.638 114.554 -0.056 0.000 3.040 18 T HA 0.465 4.815 4.350 -0.000 0.000 0.266 18 T C 0.465 175.175 174.700 0.016 0.000 1.005 18 T CA 0.204 62.289 62.100 -0.026 0.000 0.906 18 T CB 0.700 69.532 68.868 -0.059 0.000 1.082 18 T HN 0.252 nan 8.240 nan 0.000 0.531 19 Q N 2.644 122.477 119.800 0.055 0.000 2.312 19 Q HA 0.516 4.856 4.340 -0.000 0.000 0.263 19 Q C -2.480 173.578 176.000 0.096 0.000 0.995 19 Q CA -2.085 53.770 55.803 0.088 0.000 0.853 19 Q CB 2.388 31.209 28.738 0.137 0.000 1.300 19 Q HN 0.302 nan 8.270 nan 0.000 0.448 20 P HA 0.230 nan 4.420 nan 0.000 0.302 20 P C -0.392 177.013 177.300 0.175 0.000 1.307 20 P CA -0.636 62.545 63.100 0.135 0.000 0.754 20 P CB 0.568 32.344 31.700 0.127 0.000 1.298 21 F N 0.521 120.504 119.950 0.055 0.000 2.602 21 F HA 0.083 4.609 4.527 -0.000 0.000 0.385 21 F C 0.156 175.996 175.800 0.067 0.000 1.063 21 F CA 1.165 59.200 58.000 0.058 0.000 1.233 21 F CB -0.114 38.915 39.000 0.048 0.000 1.067 21 F HN 0.049 nan 8.300 nan 0.000 0.564 22 T N 6.192 120.609 114.554 -0.227 0.000 2.807 22 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 22 T C -0.830 173.777 174.700 -0.155 0.000 0.993 22 T CA -0.598 61.448 62.100 -0.090 0.000 0.970 22 T CB 1.404 70.262 68.868 -0.016 0.000 0.950 22 T HN 0.298 nan 8.240 nan 0.000 0.441 23 V N 4.909 124.822 119.914 -0.001 0.000 2.459 23 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 23 V C -0.338 175.786 176.094 0.050 0.000 1.029 23 V CA -0.883 61.432 62.300 0.025 0.000 0.874 23 V CB 1.541 33.429 31.823 0.108 0.000 0.985 23 V HN 0.708 nan 8.190 nan 0.000 0.438 24 L N 5.316 126.581 121.223 0.070 0.000 2.307 24 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 24 L C -0.786 176.144 176.870 0.100 0.000 1.023 24 L CA -0.639 54.271 54.840 0.117 0.000 0.810 24 L CB 1.746 43.928 42.059 0.204 0.000 1.231 24 L HN 0.387 nan 8.230 nan 0.000 0.423 25 I N 2.978 123.611 120.570 0.105 0.000 2.330 25 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 25 I C -0.063 176.153 176.117 0.164 0.000 1.001 25 I CA -0.385 60.977 61.300 0.103 0.000 1.193 25 I CB 1.309 39.363 38.000 0.089 0.000 1.345 25 I HN 0.579 nan 8.210 nan 0.000 0.461 26 E N 4.332 124.641 120.200 0.180 0.000 2.227 26 E HA 0.841 5.191 4.350 -0.000 0.000 0.268 26 E C -0.093 176.698 176.600 0.318 0.000 0.907 26 E CA -0.663 55.907 56.400 0.284 0.000 0.786 26 E CB 3.231 33.061 29.700 0.216 0.000 1.191 26 E HN 0.832 nan 8.360 nan 0.000 0.411 27 G N 1.552 110.533 108.800 0.302 0.000 2.489 27 G HA2 0.111 4.071 3.960 -0.000 0.000 0.291 27 G HA3 0.111 4.071 3.960 -0.000 0.000 0.291 27 G C -0.748 174.121 174.900 -0.051 0.000 1.487 27 G CA -0.841 44.350 45.100 0.152 0.000 0.795 27 G HN 0.296 nan 8.290 nan 0.000 0.513 28 N N -0.732 117.880 118.700 -0.147 0.000 2.288 28 N HA 0.244 4.984 4.740 -0.000 0.000 0.237 28 N C 0.782 176.385 175.510 0.155 0.000 1.311 28 N CA -0.400 52.612 53.050 -0.064 0.000 0.909 28 N CB 0.301 38.804 38.487 0.026 0.000 1.167 28 N HN 0.431 nan 8.380 nan 0.000 0.476 29 I N 0.200 120.922 120.570 0.254 0.000 2.588 29 I HA 0.102 4.272 4.170 -0.000 0.000 0.283 29 I C 1.517 177.745 176.117 0.185 0.000 1.119 29 I CA 0.352 61.820 61.300 0.281 0.000 1.419 29 I CB 0.334 38.551 38.000 0.361 0.000 1.394 29 I HN 0.767 nan 8.210 nan 0.000 0.562 30 G N 3.859 112.747 108.800 0.147 0.000 2.136 30 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 30 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 30 G C 0.749 175.699 174.900 0.083 0.000 0.989 30 G CA 0.508 45.668 45.100 0.101 0.000 0.682 30 G HN 0.775 nan 8.290 nan 0.000 0.522 31 S N -0.834 114.920 115.700 0.089 0.000 2.593 31 S HA 0.444 4.914 4.470 -0.000 0.000 0.217 31 S C 2.005 176.640 174.600 0.058 0.000 0.966 31 S CA 1.151 59.386 58.200 0.058 0.000 0.914 31 S CB 0.507 63.736 63.200 0.047 0.000 0.776 31 S HN 2.303 nan 8.310 nan 0.000 0.523 32 G N 1.521 110.373 108.800 0.088 0.000 2.144 32 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 32 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 32 G C 0.749 175.749 174.900 0.167 0.000 0.988 32 G CA 0.277 45.446 45.100 0.115 0.000 0.659 32 G HN 0.453 nan 8.290 nan 0.000 0.522 33 K N -0.291 120.199 120.400 0.151 0.000 2.001 33 K HA -0.124 4.196 4.320 -0.000 0.000 0.214 33 K C 2.595 179.320 176.600 0.209 0.000 1.050 33 K CA 2.042 58.442 56.287 0.188 0.000 0.934 33 K CB -0.436 32.158 32.500 0.156 0.000 0.718 33 K HN 0.336 nan 8.250 nan 0.000 0.443 34 T N 0.730 115.371 114.554 0.145 0.000 2.699 34 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 34 T C 1.914 176.688 174.700 0.122 0.000 1.036 34 T CA 1.940 64.105 62.100 0.109 0.000 1.147 34 T CB -0.358 68.551 68.868 0.069 0.000 0.862 34 T HN 0.320 nan 8.240 nan 0.000 0.446 35 T N 0.575 115.218 114.554 0.148 0.000 2.788 35 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 35 T C 1.575 176.437 174.700 0.270 0.000 1.044 35 T CA 1.026 63.218 62.100 0.154 0.000 1.139 35 T CB -0.407 68.560 68.868 0.165 0.000 0.867 35 T HN 0.442 nan 8.240 nan 0.000 0.454 36 Y N 1.734 122.165 120.300 0.219 0.000 2.163 36 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 36 Y C 1.990 178.134 175.900 0.406 0.000 1.136 36 Y CA 1.070 59.365 58.100 0.325 0.000 1.147 36 Y CB -0.453 38.135 38.460 0.212 0.000 0.987 36 Y HN 0.109 nan 8.280 nan 0.000 0.509 37 L N 0.114 121.486 121.223 0.247 0.000 2.275 37 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 37 L C 1.899 178.879 176.870 0.183 0.000 1.119 37 L CA 0.898 55.822 54.840 0.139 0.000 0.790 37 L CB -0.671 41.422 42.059 0.057 0.000 0.919 37 L HN 0.276 nan 8.230 nan 0.000 0.443 38 N N -0.353 118.395 118.700 0.081 0.000 2.272 38 N HA -0.190 4.550 4.740 -0.000 0.000 0.185 38 N C 1.671 177.104 175.510 -0.129 0.000 1.014 38 N CA 1.090 54.109 53.050 -0.051 0.000 0.870 38 N CB -0.289 38.110 38.487 -0.147 0.000 0.975 38 N HN 0.448 nan 8.380 nan 0.000 0.433 39 H N -1.481 117.606 119.070 0.029 0.000 2.546 39 H HA 0.010 4.566 4.556 -0.000 0.000 0.277 39 H C 0.851 176.071 175.328 -0.181 0.000 1.004 39 H CA 0.560 56.543 56.048 -0.107 0.000 1.231 39 H CB 0.019 29.656 29.762 -0.208 0.000 1.382 39 H HN 0.254 nan 8.280 nan 0.000 0.580 40 F N 0.385 120.327 119.950 -0.013 0.000 2.714 40 F HA 0.068 4.595 4.527 -0.000 0.000 0.294 40 F C 2.360 178.143 175.800 -0.029 0.000 1.120 40 F CA -0.031 58.017 58.000 0.080 0.000 1.398 40 F CB 0.158 39.226 39.000 0.112 0.000 1.120 40 F HN 0.109 nan 8.300 nan 0.000 0.589 41 E N 2.127 122.365 120.200 0.063 0.000 2.097 41 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 41 E C 1.961 178.488 176.600 -0.122 0.000 1.000 41 E CA 1.882 58.273 56.400 -0.015 0.000 0.804 41 E CB -0.180 29.491 29.700 -0.048 0.000 0.740 41 E HN 0.504 nan 8.360 nan 0.000 0.454 42 K N -0.543 119.664 120.400 -0.323 0.000 2.520 42 K HA -0.176 4.144 4.320 -0.000 0.000 0.197 42 K C 0.521 176.852 176.600 -0.449 0.000 1.043 42 K CA 1.412 57.436 56.287 -0.439 0.000 0.944 42 K CB -0.272 31.870 32.500 -0.596 0.000 0.770 42 K HN 0.374 nan 8.250 nan 0.000 0.480 43 Y N 0.599 120.914 120.300 0.025 0.000 2.612 43 Y HA 0.292 4.842 4.550 -0.000 0.000 0.250 43 Y C 1.072 177.004 175.900 0.053 0.000 1.175 43 Y CA -0.860 57.261 58.100 0.035 0.000 1.205 43 Y CB 0.649 39.136 38.460 0.046 0.000 1.201 43 Y HN -0.088 nan 8.280 nan 0.000 0.532 44 K N 0.609 121.088 120.400 0.131 0.000 2.362 44 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 44 K C 0.797 177.451 176.600 0.090 0.000 1.045 44 K CA 1.228 57.576 56.287 0.101 0.000 0.936 44 K CB -0.042 32.489 32.500 0.050 0.000 0.747 44 K HN 0.407 nan 8.250 nan 0.000 0.467 45 N N 0.679 119.434 118.700 0.092 0.000 2.422 45 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 45 N C 0.499 176.057 175.510 0.080 0.000 1.080 45 N CA 0.871 53.965 53.050 0.072 0.000 0.893 45 N CB 0.332 38.854 38.487 0.058 0.000 0.973 45 N HN 0.192 nan 8.380 nan 0.000 0.456 46 D N 0.062 120.528 120.400 0.111 0.000 2.454 46 D HA 0.190 4.830 4.640 -0.000 0.000 0.214 46 D C 0.878 177.232 176.300 0.090 0.000 1.088 46 D CA 0.066 54.119 54.000 0.088 0.000 0.855 46 D CB 1.343 42.191 40.800 0.081 0.000 1.025 46 D HN 0.351 nan 8.370 nan 0.000 0.502 47 I N -2.618 118.025 120.570 0.121 0.000 3.074 47 I HA 0.477 4.647 4.170 -0.000 0.000 0.310 47 I C -1.013 175.169 176.117 0.108 0.000 1.153 47 I CA -1.185 60.188 61.300 0.121 0.000 0.993 47 I CB 2.613 40.711 38.000 0.164 0.000 1.237 47 I HN -0.274 nan 8.210 nan 0.000 0.443 48 C N 5.883 125.237 119.300 0.091 0.000 2.303 48 C HA 0.544 5.004 4.460 -0.000 0.000 0.341 48 C C -0.151 174.876 174.990 0.062 0.000 1.244 48 C CA -0.482 58.576 59.018 0.066 0.000 1.765 48 C CB -0.098 27.674 27.740 0.053 0.000 2.379 48 C HN 0.665 nan 8.230 nan 0.000 0.530 49 L N 8.439 129.694 121.223 0.053 0.000 2.313 49 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 49 L C -0.916 175.955 176.870 0.001 0.000 1.028 49 L CA -0.069 54.792 54.840 0.036 0.000 0.871 49 L CB 0.844 42.945 42.059 0.071 0.000 1.242 49 L HN 0.715 nan 8.230 nan 0.000 0.434 50 L N 4.819 126.029 121.223 -0.021 0.000 2.277 50 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 50 L C 0.829 177.663 176.870 -0.060 0.000 1.028 50 L CA -0.405 54.408 54.840 -0.046 0.000 0.835 50 L CB 1.723 43.745 42.059 -0.062 0.000 1.215 50 L HN 0.575 nan 8.230 nan 0.000 0.425 51 T N -0.909 113.607 114.554 -0.063 0.000 2.849 51 T HA 0.223 4.573 4.350 -0.000 0.000 0.284 51 T C 0.263 174.894 174.700 -0.115 0.000 1.004 51 T CA -0.881 61.179 62.100 -0.068 0.000 1.021 51 T CB 1.071 69.904 68.868 -0.058 0.000 1.013 51 T HN 0.439 nan 8.240 nan 0.000 0.527 52 E N 2.128 122.257 120.200 -0.118 0.000 2.529 52 E HA 0.035 4.385 4.350 -0.000 0.000 0.259 52 E C -1.866 174.476 176.600 -0.430 0.000 0.966 52 E CA -1.149 55.123 56.400 -0.214 0.000 0.937 52 E CB 0.284 29.881 29.700 -0.171 0.000 0.923 52 E HN 0.458 nan 8.360 nan 0.000 0.468 53 P HA -0.040 nan 4.420 nan 0.000 0.262 53 P C 0.587 177.047 177.300 -1.399 0.000 1.647 53 P CA 0.158 62.829 63.100 -0.716 0.000 0.865 53 P CB -0.015 31.420 31.700 -0.442 0.000 1.834 54 V N 0.057 119.295 119.914 -1.127 0.000 2.295 54 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 54 V C 2.310 178.162 176.094 -0.404 0.000 1.049 54 V CA 1.736 63.515 62.300 -0.868 0.000 1.024 54 V CB -0.731 30.874 31.823 -0.362 0.000 0.648 54 V HN 0.247 nan 8.190 nan 0.000 0.447 55 E N 0.206 120.239 120.200 -0.278 0.000 2.267 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 55 E C 2.171 178.732 176.600 -0.066 0.000 0.998 55 E CA 0.982 57.310 56.400 -0.121 0.000 0.830 55 E CB -0.230 29.412 29.700 -0.096 0.000 0.751 55 E HN 0.602 nan 8.360 nan 0.000 0.491 56 K N -0.541 119.779 120.400 -0.132 0.000 2.116 56 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 56 K C 1.904 178.711 176.600 0.345 0.000 1.052 56 K CA 0.725 57.060 56.287 0.080 0.000 0.952 56 K CB -0.025 32.524 32.500 0.081 0.000 0.729 56 K HN 0.186 nan 8.250 nan 0.000 0.446 57 W N 1.300 122.741 121.300 0.235 0.000 2.467 57 W HA 0.014 4.674 4.660 -0.000 0.000 0.275 57 W C 1.598 178.212 176.519 0.158 0.000 1.239 57 W CA 0.313 57.837 57.345 0.298 0.000 1.266 57 W CB -0.608 29.081 29.460 0.381 0.000 1.112 57 W HN 0.045 nan 8.180 nan 0.000 0.576 58 R N -0.024 120.638 120.500 0.270 0.000 2.275 58 R HA -0.048 4.292 4.340 -0.000 0.000 0.199 58 R C 0.301 176.641 176.300 0.067 0.000 0.989 58 R CA 0.566 56.745 56.100 0.131 0.000 1.016 58 R CB -0.235 30.111 30.300 0.077 0.000 0.918 58 R HN -0.107 nan 8.270 nan 0.000 0.473 59 N N -0.037 118.711 118.700 0.080 0.000 2.722 59 N HA 0.044 4.784 4.740 -0.000 0.000 0.242 59 N C -1.605 173.918 175.510 0.022 0.000 1.398 59 N CA -0.196 52.873 53.050 0.031 0.000 0.755 59 N CB 1.216 39.715 38.487 0.020 0.000 1.268 59 N HN -0.241 nan 8.380 nan 0.000 0.522 60 V N 2.948 122.842 119.914 -0.033 0.000 2.222 60 V HA 0.321 4.441 4.120 -0.000 0.000 0.253 60 V C 0.933 176.976 176.094 -0.086 0.000 1.210 60 V CA -0.630 61.596 62.300 -0.122 0.000 1.079 60 V CB -0.286 31.325 31.823 -0.353 0.000 1.265 60 V HN 0.770 nan 8.190 nan 0.000 0.494 61 N N 3.321 121.999 118.700 -0.037 0.000 2.758 61 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 61 N C 1.057 176.551 175.510 -0.027 0.000 1.076 61 N CA 1.445 54.480 53.050 -0.025 0.000 0.696 61 N CB -1.029 37.442 38.487 -0.028 0.000 0.979 61 N HN 1.247 nan 8.380 nan 0.000 0.550 62 G N -2.611 106.173 108.800 -0.027 0.000 2.213 62 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 62 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 62 G C -0.048 174.824 174.900 -0.047 0.000 0.991 62 G CA 0.276 45.358 45.100 -0.030 0.000 0.629 62 G HN 0.623 nan 8.290 nan 0.000 0.517 63 V N 1.462 121.338 119.914 -0.064 0.000 2.472 63 V HA 0.608 4.728 4.120 -0.000 0.000 0.290 63 V C 0.087 176.122 176.094 -0.099 0.000 1.037 63 V CA -0.901 61.337 62.300 -0.103 0.000 0.908 63 V CB 1.807 33.557 31.823 -0.121 0.000 0.985 63 V HN 0.317 nan 8.190 nan 0.000 0.454 64 N N 3.971 122.593 118.700 -0.130 0.000 2.801 64 N HA 0.296 5.036 4.740 -0.000 0.000 0.235 64 N C 0.755 176.179 175.510 -0.143 0.000 1.069 64 N CA -0.179 52.821 53.050 -0.083 0.000 0.946 64 N CB 0.826 39.267 38.487 -0.077 0.000 1.212 64 N HN 0.686 nan 8.380 nan 0.000 0.509 65 L N 1.807 123.000 121.223 -0.050 0.000 2.131 65 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 65 L C 1.954 178.718 176.870 -0.177 0.000 1.092 65 L CA 0.611 55.432 54.840 -0.032 0.000 0.759 65 L CB -0.235 41.988 42.059 0.272 0.000 0.903 65 L HN 0.418 nan 8.230 nan 0.000 0.435 66 L N 0.449 121.616 121.223 -0.093 0.000 2.012 66 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 66 L C 2.456 179.168 176.870 -0.263 0.000 1.073 66 L CA 1.957 56.611 54.840 -0.309 0.000 0.748 66 L CB -0.509 41.616 42.059 0.110 0.000 0.891 66 L HN 0.197 nan 8.230 nan 0.000 0.431 67 E N -0.608 119.517 120.200 -0.124 0.000 2.028 67 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 67 E C 2.236 178.736 176.600 -0.166 0.000 0.988 67 E CA 1.560 57.911 56.400 -0.081 0.000 0.799 67 E CB -0.410 29.237 29.700 -0.088 0.000 0.755 67 E HN 0.513 nan 8.360 nan 0.000 0.447 68 L N 0.331 121.360 121.223 -0.324 0.000 2.043 68 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 68 L C 2.717 179.431 176.870 -0.259 0.000 1.075 68 L CA 1.495 56.038 54.840 -0.495 0.000 0.752 68 L CB -0.560 40.816 42.059 -1.140 0.000 0.891 68 L HN 0.414 nan 8.230 nan 0.000 0.432 69 M N -0.851 118.584 119.600 -0.274 0.000 2.132 69 M HA -0.255 4.225 4.480 -0.000 0.000 0.263 69 M C 2.209 178.385 176.300 -0.206 0.000 1.065 69 M CA 1.964 57.124 55.300 -0.234 0.000 1.122 69 M CB -0.744 31.444 32.600 -0.686 0.000 1.365 69 M HN 0.184 nan 8.290 nan 0.000 0.411 70 Y N 0.327 120.501 120.300 -0.211 0.000 2.421 70 Y HA -0.140 4.410 4.550 -0.000 0.000 0.292 70 Y C 2.188 178.030 175.900 -0.096 0.000 1.136 70 Y CA 0.915 58.924 58.100 -0.151 0.000 1.255 70 Y CB 0.108 38.473 38.460 -0.158 0.000 0.991 70 Y HN 0.309 nan 8.280 nan 0.000 0.552 71 K N -1.038 119.402 120.400 0.067 0.000 2.334 71 K HA -0.015 4.305 4.320 -0.000 0.000 0.195 71 K C -0.202 176.435 176.600 0.062 0.000 1.045 71 K CA 0.615 56.927 56.287 0.042 0.000 1.004 71 K CB 0.506 33.007 32.500 0.002 0.000 0.837 71 K HN -0.030 nan 8.250 nan 0.000 0.510 72 D N -0.134 120.320 120.400 0.091 0.000 2.714 72 D HA 0.163 4.803 4.640 -0.000 0.000 0.264 72 D C -2.354 174.049 176.300 0.171 0.000 1.231 72 D CA -1.948 52.140 54.000 0.147 0.000 0.802 72 D CB 1.198 42.133 40.800 0.224 0.000 1.319 72 D HN -0.230 nan 8.370 nan 0.000 0.528 73 P HA -0.178 nan 4.420 nan 0.000 0.214 73 P C 1.016 178.376 177.300 0.099 0.000 1.163 73 P CA 1.381 64.540 63.100 0.098 0.000 0.889 73 P CB 0.285 32.036 31.700 0.086 0.000 0.790 74 K N -0.594 119.853 120.400 0.079 0.000 2.362 74 K HA -0.187 4.133 4.320 -0.000 0.000 0.202 74 K C 2.049 178.656 176.600 0.011 0.000 1.045 74 K CA 1.158 57.474 56.287 0.049 0.000 0.936 74 K CB -0.136 32.389 32.500 0.041 0.000 0.747 74 K HN 0.180 nan 8.250 nan 0.000 0.467 75 K N -1.021 119.388 120.400 0.015 0.000 2.344 75 K HA 0.005 4.325 4.320 -0.000 0.000 0.200 75 K C 0.764 177.178 176.600 -0.310 0.000 1.132 75 K CA 0.110 56.307 56.287 -0.149 0.000 0.935 75 K CB 0.308 32.723 32.500 -0.141 0.000 1.089 75 K HN 0.080 nan 8.250 nan 0.000 0.496 76 W N 0.574 121.878 121.300 0.006 0.000 3.220 76 W HA 0.367 5.027 4.660 -0.000 0.000 0.328 76 W C 1.643 178.194 176.519 0.053 0.000 1.205 76 W CA 0.085 57.438 57.345 0.013 0.000 1.773 76 W CB 0.510 29.960 29.460 -0.017 0.000 1.086 76 W HN 0.140 nan 8.180 nan 0.000 0.622 77 A N 0.652 123.593 122.820 0.201 0.000 1.892 77 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 77 A C 2.081 179.771 177.584 0.177 0.000 1.188 77 A CA 1.818 53.974 52.037 0.199 0.000 0.631 77 A CB -0.649 18.438 19.000 0.146 0.000 0.822 77 A HN 0.209 nan 8.150 nan 0.000 0.447 78 M N -0.105 119.549 119.600 0.090 0.000 2.059 78 M HA -0.075 4.405 4.480 -0.000 0.000 0.259 78 M C -0.659 175.649 176.300 0.012 0.000 1.072 78 M CA 2.132 57.451 55.300 0.033 0.000 1.117 78 M CB -1.574 31.022 32.600 -0.005 0.000 1.320 78 M HN 0.237 nan 8.290 nan 0.000 0.408 79 P HA -0.203 nan 4.420 nan 0.000 0.215 79 P C 1.697 179.067 177.300 0.116 0.000 1.153 79 P CA 1.455 64.587 63.100 0.053 0.000 0.853 79 P CB -0.593 31.151 31.700 0.075 0.000 0.788 80 F N 1.467 121.447 119.950 0.050 0.000 2.102 80 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 80 F C 2.297 178.007 175.800 -0.149 0.000 1.105 80 F CA 1.627 59.611 58.000 -0.027 0.000 1.239 80 F CB -0.954 38.016 39.000 -0.049 0.000 0.991 80 F HN -0.212 nan 8.300 nan 0.000 0.474 81 Q N -0.177 119.428 119.800 -0.325 0.000 2.224 81 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 81 Q C 2.549 178.301 176.000 -0.414 0.000 0.970 81 Q CA 1.352 56.873 55.803 -0.471 0.000 0.865 81 Q CB -0.718 27.942 28.738 -0.130 0.000 0.922 81 Q HN 0.497 nan 8.270 nan 0.000 0.445 82 S N -0.254 115.266 115.700 -0.301 0.000 2.368 82 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 82 S C 1.830 176.232 174.600 -0.330 0.000 1.029 82 S CA 0.712 58.707 58.200 -0.341 0.000 0.988 82 S CB -0.206 62.828 63.200 -0.277 0.000 0.838 82 S HN 0.442 nan 8.310 nan 0.000 0.462 83 Y N 2.002 122.068 120.300 -0.390 0.000 2.314 83 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 83 Y C 2.155 177.812 175.900 -0.405 0.000 1.129 83 Y CA 1.075 58.980 58.100 -0.325 0.000 1.201 83 Y CB -0.526 37.801 38.460 -0.220 0.000 0.999 83 Y HN 0.129 nan 8.280 nan 0.000 0.541 84 V N -0.744 118.708 119.914 -0.770 0.000 2.343 84 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 84 V C 2.258 178.090 176.094 -0.437 0.000 1.051 84 V CA 2.443 64.219 62.300 -0.873 0.000 1.036 84 V CB -1.178 29.908 31.823 -1.228 0.000 0.654 84 V HN 0.403 nan 8.190 nan 0.000 0.451 85 T N 0.450 114.781 114.554 -0.372 0.000 2.759 85 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 85 T C 1.863 176.426 174.700 -0.229 0.000 1.042 85 T CA 1.756 63.724 62.100 -0.219 0.000 1.140 85 T CB -0.322 68.391 68.868 -0.259 0.000 0.864 85 T HN 0.281 nan 8.240 nan 0.000 0.455 86 L N 1.757 122.782 121.223 -0.330 0.000 1.994 86 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 86 L C 2.781 179.502 176.870 -0.248 0.000 1.071 86 L CA 2.369 57.032 54.840 -0.295 0.000 0.745 86 L CB -1.346 40.508 42.059 -0.342 0.000 0.892 86 L HN 0.415 nan 8.230 nan 0.000 0.431 87 T N -3.780 110.573 114.554 -0.335 0.000 2.962 87 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 87 T C 1.754 176.395 174.700 -0.099 0.000 1.088 87 T CA 1.349 63.330 62.100 -0.200 0.000 1.127 87 T CB -0.334 68.472 68.868 -0.104 0.000 0.883 87 T HN 0.234 nan 8.240 nan 0.000 0.493 88 M N 0.492 120.037 119.600 -0.090 0.000 2.236 88 M HA 0.400 4.880 4.480 -0.000 0.000 0.266 88 M C 1.915 178.182 176.300 -0.054 0.000 1.070 88 M CA 0.960 56.208 55.300 -0.087 0.000 1.137 88 M CB -0.521 32.047 32.600 -0.052 0.000 1.378 88 M HN 0.236 nan 8.290 nan 0.000 0.426 89 L N -0.838 120.380 121.223 -0.009 0.000 2.056 89 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 89 L C 2.255 179.161 176.870 0.059 0.000 1.078 89 L CA 1.243 56.118 54.840 0.058 0.000 0.749 89 L CB -0.625 41.450 42.059 0.028 0.000 0.901 89 L HN 0.349 nan 8.230 nan 0.000 0.433 90 Q N -1.190 118.613 119.800 0.004 0.000 2.226 90 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 90 Q C 2.379 178.380 176.000 0.002 0.000 0.975 90 Q CA 1.693 57.506 55.803 0.017 0.000 0.866 90 Q CB -0.098 28.630 28.738 -0.016 0.000 0.915 90 Q HN 0.348 nan 8.270 nan 0.000 0.440 91 S N -0.677 114.992 115.700 -0.052 0.000 2.421 91 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 91 S C 1.679 176.225 174.600 -0.090 0.000 1.035 91 S CA 0.254 58.396 58.200 -0.097 0.000 0.953 91 S CB 0.003 63.099 63.200 -0.173 0.000 0.810 91 S HN 0.422 nan 8.310 nan 0.000 0.497 92 H N 1.110 120.159 119.070 -0.034 0.000 2.491 92 H HA 0.050 4.606 4.556 -0.000 0.000 0.290 92 H C 2.022 177.328 175.328 -0.037 0.000 1.050 92 H CA 1.752 57.771 56.048 -0.049 0.000 1.309 92 H CB -0.156 29.550 29.762 -0.092 0.000 1.392 92 H HN 0.647 nan 8.280 nan 0.000 0.554 93 T N -2.954 111.661 114.554 0.101 0.000 3.040 93 T HA 0.477 4.827 4.350 -0.000 0.000 0.266 93 T C 0.949 175.656 174.700 0.012 0.000 1.005 93 T CA 0.112 62.231 62.100 0.033 0.000 0.906 93 T CB 0.157 69.057 68.868 0.054 0.000 1.082 93 T HN 0.280 nan 8.240 nan 0.000 0.531 94 A N 3.913 126.751 122.820 0.030 0.000 2.531 94 A HA 0.481 4.801 4.320 -0.000 0.000 0.236 94 A C -1.946 175.646 177.584 0.014 0.000 1.062 94 A CA -0.991 51.060 52.037 0.024 0.000 0.760 94 A CB -0.200 18.808 19.000 0.013 0.000 0.995 94 A HN 0.389 nan 8.150 nan 0.000 0.501 95 P HA 0.361 nan 4.420 nan 0.000 0.278 95 P C -0.331 176.980 177.300 0.019 0.000 1.238 95 P CA 0.082 63.188 63.100 0.010 0.000 0.794 95 P CB 1.461 33.168 31.700 0.013 0.000 0.955 96 T N 1.087 115.654 114.554 0.022 0.000 2.885 96 T HA 0.269 4.619 4.350 -0.000 0.000 0.322 96 T C 0.158 174.876 174.700 0.030 0.000 1.387 96 T CA -0.589 61.528 62.100 0.028 0.000 1.041 96 T CB 0.733 69.623 68.868 0.036 0.000 1.287 96 T HN 0.234 nan 8.240 nan 0.000 0.491 97 N N 1.409 120.128 118.700 0.032 0.000 2.205 97 N HA 0.142 4.882 4.740 -0.000 0.000 0.201 97 N C -0.127 175.405 175.510 0.037 0.000 1.128 97 N CA -0.103 52.965 53.050 0.031 0.000 0.867 97 N CB 0.477 38.979 38.487 0.026 0.000 0.996 97 N HN 0.411 nan 8.380 nan 0.000 0.503 98 K N 0.966 121.393 120.400 0.045 0.000 2.219 98 K HA 0.152 4.472 4.320 -0.000 0.000 0.258 98 K C 1.144 177.781 176.600 0.062 0.000 1.008 98 K CA -0.185 56.134 56.287 0.053 0.000 0.928 98 K CB 1.204 33.742 32.500 0.063 0.000 0.983 98 K HN -0.187 nan 8.250 nan 0.000 0.484 99 K N 0.581 121.018 120.400 0.061 0.000 2.426 99 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 99 K C 0.102 176.766 176.600 0.106 0.000 1.028 99 K CA 0.038 56.365 56.287 0.067 0.000 1.047 99 K CB -0.034 32.487 32.500 0.036 0.000 0.821 99 K HN 0.274 nan 8.250 nan 0.000 0.513 100 L N 0.362 121.654 121.223 0.116 0.000 2.470 100 L HA 0.348 4.688 4.340 -0.000 0.000 0.268 100 L C -1.397 175.562 176.870 0.148 0.000 0.964 100 L CA -0.524 54.417 54.840 0.169 0.000 0.839 100 L CB 1.834 43.981 42.059 0.148 0.000 1.276 100 L HN -0.204 nan 8.230 nan 0.000 0.403 101 K N 5.502 125.994 120.400 0.152 0.000 2.292 101 K HA 0.734 5.054 4.320 -0.000 0.000 0.257 101 K C -1.557 175.095 176.600 0.088 0.000 0.940 101 K CA -0.538 55.810 56.287 0.102 0.000 0.811 101 K CB 1.289 33.838 32.500 0.083 0.000 1.120 101 K HN 0.713 nan 8.250 nan 0.000 0.428 102 I N 5.307 125.908 120.570 0.051 0.000 2.439 102 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 102 I C -0.586 175.516 176.117 -0.024 0.000 1.021 102 I CA -0.677 60.624 61.300 0.002 0.000 1.091 102 I CB 1.833 39.788 38.000 -0.076 0.000 1.242 102 I HN 0.554 nan 8.210 nan 0.000 0.439 103 M N 5.133 124.726 119.600 -0.012 0.000 2.436 103 M HA 0.340 4.820 4.480 -0.000 0.000 0.331 103 M C -0.296 176.005 176.300 0.002 0.000 1.135 103 M CA -0.537 54.747 55.300 -0.028 0.000 0.987 103 M CB 2.346 34.911 32.600 -0.059 0.000 1.687 103 M HN 0.467 nan 8.290 nan 0.000 0.445 104 E N 4.491 124.689 120.200 -0.003 0.000 2.130 104 E HA 0.294 4.644 4.350 -0.000 0.000 0.284 104 E C -0.617 176.032 176.600 0.082 0.000 1.018 104 E CA -0.253 56.175 56.400 0.047 0.000 0.817 104 E CB 0.618 30.337 29.700 0.033 0.000 1.078 104 E HN 0.526 nan 8.360 nan 0.000 0.396 105 R N 1.008 121.603 120.500 0.159 0.000 3.876 105 R HA -0.178 4.162 4.340 -0.000 0.000 0.488 105 R C -0.769 175.634 176.300 0.172 0.000 0.241 105 R CA 1.002 57.240 56.100 0.229 0.000 1.529 105 R CB -1.686 28.760 30.300 0.243 0.000 1.077 105 R HN 0.900 nan 8.270 nan 0.000 0.529 106 S N -1.724 114.095 115.700 0.197 0.000 2.694 106 S HA 0.414 4.884 4.470 -0.000 0.000 0.273 106 S C 0.635 175.253 174.600 0.031 0.000 1.180 106 S CA -0.393 57.901 58.200 0.155 0.000 0.864 106 S CB 1.024 64.446 63.200 0.370 0.000 1.198 106 S HN 0.724 nan 8.310 nan 0.000 0.499 107 I N 0.287 120.806 120.570 -0.086 0.000 2.493 107 I HA 0.007 4.177 4.170 -0.000 0.000 0.254 107 I C 1.521 177.258 176.117 -0.633 0.000 1.160 107 I CA 1.187 62.276 61.300 -0.353 0.000 1.445 107 I CB -0.252 37.495 38.000 -0.422 0.000 1.086 107 I HN 0.654 nan 8.210 nan 0.000 0.433 108 F N 0.813 120.560 119.950 -0.338 0.000 2.113 108 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 108 F C 2.899 178.102 175.800 -0.996 0.000 1.103 108 F CA 1.311 58.822 58.000 -0.814 0.000 1.248 108 F CB -0.882 37.848 39.000 -0.451 0.000 0.999 108 F HN 0.133 nan 8.300 nan 0.000 0.475 109 S N 0.649 116.161 115.700 -0.313 0.000 2.382 109 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 109 S C 2.164 176.749 174.600 -0.025 0.000 1.027 109 S CA 0.785 58.883 58.200 -0.170 0.000 0.991 109 S CB -0.996 62.441 63.200 0.395 0.000 0.823 109 S HN 0.304 nan 8.310 nan 0.000 0.469 110 A N 2.154 124.957 122.820 -0.029 0.000 1.930 110 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 110 A C 2.307 179.821 177.584 -0.116 0.000 1.175 110 A CA 1.434 53.494 52.037 0.037 0.000 0.627 110 A CB -0.588 18.369 19.000 -0.072 0.000 0.815 110 A HN 0.562 nan 8.150 nan 0.000 0.443 111 R N -1.637 118.554 120.500 -0.514 0.000 2.057 111 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 111 R C 1.772 177.842 176.300 -0.384 0.000 1.136 111 R CA 1.358 57.034 56.100 -0.706 0.000 0.968 111 R CB -0.359 29.067 30.300 -1.458 0.000 0.863 111 R HN 0.624 nan 8.270 nan 0.000 0.433 112 Y N -0.937 119.092 120.300 -0.451 0.000 2.561 112 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 112 Y C 1.892 177.580 175.900 -0.353 0.000 1.141 112 Y CA -0.314 57.522 58.100 -0.441 0.000 1.303 112 Y CB 0.314 38.318 38.460 -0.759 0.000 1.015 112 Y HN 0.195 nan 8.280 nan 0.000 0.547 113 C N -2.013 117.160 119.300 -0.211 0.000 2.926 113 C HA 0.112 4.572 4.460 -0.000 0.000 0.272 113 C C 2.174 177.021 174.990 -0.238 0.000 2.141 113 C CA -0.341 58.509 59.018 -0.281 0.000 1.841 113 C CB -1.070 26.367 27.740 -0.504 0.000 1.421 113 C HN 0.345 nan 8.230 nan 0.000 0.756 114 F N 1.745 121.702 119.950 0.011 0.000 2.102 114 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 114 F C 2.423 178.264 175.800 0.068 0.000 1.105 114 F CA 1.558 59.594 58.000 0.060 0.000 1.239 114 F CB -0.956 38.103 39.000 0.099 0.000 0.991 114 F HN -0.013 nan 8.300 nan 0.000 0.474 115 V N -0.121 119.929 119.914 0.226 0.000 2.307 115 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 115 V C 2.381 178.589 176.094 0.190 0.000 1.045 115 V CA 2.066 64.504 62.300 0.230 0.000 1.024 115 V CB -0.489 31.500 31.823 0.275 0.000 0.651 115 V HN 0.240 nan 8.190 nan 0.000 0.449 116 E N 0.975 121.248 120.200 0.122 0.000 2.085 116 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 116 E C 2.013 178.600 176.600 -0.023 0.000 0.994 116 E CA 2.097 58.517 56.400 0.034 0.000 0.801 116 E CB -0.621 29.087 29.700 0.013 0.000 0.743 116 E HN 0.666 nan 8.360 nan 0.000 0.453 117 N N -0.971 117.716 118.700 -0.021 0.000 2.120 117 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 117 N C 1.798 177.327 175.510 0.032 0.000 1.024 117 N CA 1.351 54.374 53.050 -0.045 0.000 0.852 117 N CB -0.094 38.302 38.487 -0.153 0.000 1.003 117 N HN 0.252 nan 8.380 nan 0.000 0.424 118 M N 0.160 119.822 119.600 0.103 0.000 2.374 118 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 118 M C 2.245 178.591 176.300 0.077 0.000 1.067 118 M CA 0.884 56.272 55.300 0.146 0.000 1.103 118 M CB -0.029 32.690 32.600 0.197 0.000 1.402 118 M HN 0.152 nan 8.290 nan 0.000 0.444 119 R N 0.619 121.119 120.500 0.000 0.000 2.093 119 R HA -0.041 4.299 4.340 -0.000 0.000 0.224 119 R C 2.050 178.293 176.300 -0.096 0.000 1.101 119 R CA 1.065 57.093 56.100 -0.119 0.000 0.979 119 R CB 0.104 30.132 30.300 -0.453 0.000 0.877 119 R HN 0.304 nan 8.270 nan 0.000 0.441 120 R N 0.564 121.022 120.500 -0.070 0.000 2.090 120 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 120 R C 1.647 177.948 176.300 0.001 0.000 1.110 120 R CA 1.624 57.698 56.100 -0.044 0.000 0.973 120 R CB -0.342 29.934 30.300 -0.040 0.000 0.869 120 R HN 0.547 nan 8.270 nan 0.000 0.440 121 N N -0.438 118.285 118.700 0.038 0.000 2.322 121 N HA 0.022 4.762 4.740 -0.000 0.000 0.194 121 N C 0.781 176.332 175.510 0.067 0.000 1.126 121 N CA 0.485 53.577 53.050 0.070 0.000 0.845 121 N CB 0.843 39.409 38.487 0.131 0.000 0.976 121 N HN 0.225 nan 8.380 nan 0.000 0.475 122 G N 0.361 109.189 108.800 0.046 0.000 2.225 122 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.254 122 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.254 122 G C 1.030 175.966 174.900 0.060 0.000 0.988 122 G CA 0.431 45.558 45.100 0.045 0.000 0.625 122 G HN 0.382 nan 8.290 nan 0.000 0.527 123 S N -0.381 115.370 115.700 0.085 0.000 2.383 123 S HA 0.074 4.544 4.470 -0.000 0.000 0.229 123 S C 1.102 175.756 174.600 0.090 0.000 1.030 123 S CA 0.919 59.177 58.200 0.097 0.000 1.002 123 S CB -0.037 63.244 63.200 0.135 0.000 0.829 123 S HN 0.478 nan 8.310 nan 0.000 0.467 124 L N 2.264 123.543 121.223 0.093 0.000 2.277 124 L HA 0.297 4.637 4.340 -0.000 0.000 0.284 124 L C -0.014 176.909 176.870 0.089 0.000 1.028 124 L CA -0.384 54.519 54.840 0.106 0.000 0.835 124 L CB 1.148 43.302 42.059 0.158 0.000 1.215 124 L HN 0.154 nan 8.230 nan 0.000 0.425 125 E N 1.526 121.770 120.200 0.074 0.000 2.418 125 E HA -0.099 4.251 4.350 -0.000 0.000 0.261 125 E C 0.449 177.109 176.600 0.099 0.000 1.070 125 E CA -0.189 56.248 56.400 0.063 0.000 0.931 125 E CB 0.944 30.669 29.700 0.042 0.000 0.954 125 E HN 0.418 nan 8.360 nan 0.000 0.439 126 Q N 1.926 121.777 119.800 0.086 0.000 2.156 126 Q HA -0.196 4.144 4.340 -0.000 0.000 0.211 126 Q C 1.880 177.967 176.000 0.145 0.000 0.995 126 Q CA 2.370 58.249 55.803 0.127 0.000 0.877 126 Q CB -0.611 28.176 28.738 0.081 0.000 0.920 126 Q HN 0.772 nan 8.270 nan 0.000 0.416 127 G N -0.870 107.981 108.800 0.086 0.000 2.448 127 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 127 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 127 G C 1.212 176.145 174.900 0.055 0.000 1.135 127 G CA 0.892 46.027 45.100 0.057 0.000 0.784 127 G HN 0.283 nan 8.290 nan 0.000 0.543 128 M N -0.626 119.020 119.600 0.075 0.000 2.193 128 M HA 0.087 4.567 4.480 -0.000 0.000 0.265 128 M C 2.398 178.754 176.300 0.095 0.000 1.071 128 M CA 0.767 56.106 55.300 0.066 0.000 1.140 128 M CB -0.991 31.650 32.600 0.069 0.000 1.369 128 M HN 0.315 nan 8.290 nan 0.000 0.423 129 Y N 2.469 122.790 120.300 0.036 0.000 2.114 129 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 129 Y C 2.143 178.079 175.900 0.060 0.000 1.143 129 Y CA 1.752 59.884 58.100 0.054 0.000 1.135 129 Y CB -0.612 37.882 38.460 0.056 0.000 0.980 129 Y HN 0.255 nan 8.280 nan 0.000 0.499 130 N N -0.346 118.302 118.700 -0.086 0.000 2.137 130 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 130 N C 1.720 177.140 175.510 -0.150 0.000 1.017 130 N CA 1.999 54.954 53.050 -0.159 0.000 0.859 130 N CB -0.713 37.775 38.487 0.002 0.000 1.002 130 N HN 0.446 nan 8.380 nan 0.000 0.428 131 T N 1.640 116.150 114.554 -0.073 0.000 2.821 131 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 131 T C 2.149 176.864 174.700 0.025 0.000 1.046 131 T CA 0.607 62.699 62.100 -0.015 0.000 1.139 131 T CB -0.149 68.739 68.868 0.034 0.000 0.871 131 T HN 0.153 nan 8.240 nan 0.000 0.454 132 L N 0.622 121.793 121.223 -0.087 0.000 2.056 132 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 132 L C 2.943 179.673 176.870 -0.234 0.000 1.078 132 L CA 1.047 55.769 54.840 -0.197 0.000 0.749 132 L CB -0.505 41.444 42.059 -0.182 0.000 0.901 132 L HN 0.097 nan 8.230 nan 0.000 0.433 133 E N 0.207 120.276 120.200 -0.219 0.000 2.058 133 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 133 E C 2.150 178.754 176.600 0.005 0.000 0.997 133 E CA 1.020 57.376 56.400 -0.073 0.000 0.801 133 E CB -0.084 29.449 29.700 -0.279 0.000 0.746 133 E HN 0.391 nan 8.360 nan 0.000 0.450 134 E N -0.262 119.901 120.200 -0.061 0.000 2.070 134 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 134 E C 2.064 178.645 176.600 -0.032 0.000 1.004 134 E CA 0.940 57.296 56.400 -0.074 0.000 0.805 134 E CB -0.544 29.055 29.700 -0.168 0.000 0.744 134 E HN 0.405 nan 8.360 nan 0.000 0.451 135 W N 0.311 121.531 121.300 -0.134 0.000 2.335 135 W HA -0.196 4.464 4.660 -0.000 0.000 0.311 135 W C 2.369 178.868 176.519 -0.033 0.000 1.213 135 W CA 1.246 58.521 57.345 -0.118 0.000 1.274 135 W CB -0.860 28.423 29.460 -0.295 0.000 1.148 135 W HN 0.203 nan 8.180 nan 0.000 0.498 136 Y N 0.167 120.594 120.300 0.211 0.000 2.207 136 Y HA -0.281 4.269 4.550 -0.000 0.000 0.287 136 Y C 2.332 178.281 175.900 0.081 0.000 1.156 136 Y CA 1.356 59.507 58.100 0.085 0.000 1.182 136 Y CB -0.474 37.982 38.460 -0.008 0.000 0.979 136 Y HN -0.111 nan 8.280 nan 0.000 0.521 137 K N -0.583 119.956 120.400 0.232 0.000 2.097 137 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 137 K C 1.819 178.508 176.600 0.149 0.000 1.049 137 K CA 1.601 57.980 56.287 0.153 0.000 0.933 137 K CB -0.352 32.210 32.500 0.103 0.000 0.717 137 K HN 0.209 nan 8.250 nan 0.000 0.442 138 F N 1.578 121.535 119.950 0.011 0.000 2.113 138 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 138 F C 1.786 177.616 175.800 0.051 0.000 1.103 138 F CA 1.139 59.130 58.000 -0.017 0.000 1.248 138 F CB -0.180 38.745 39.000 -0.125 0.000 0.999 138 F HN -0.130 nan 8.300 nan 0.000 0.475 139 I N 0.464 121.097 120.570 0.105 0.000 2.248 139 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 139 I C 2.324 178.409 176.117 -0.053 0.000 1.107 139 I CA 1.866 63.179 61.300 0.022 0.000 1.373 139 I CB -0.573 37.532 38.000 0.176 0.000 1.055 139 I HN 0.276 nan 8.210 nan 0.000 0.418 140 E N 0.969 121.170 120.200 0.001 0.000 2.409 140 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 140 E C 1.423 178.003 176.600 -0.033 0.000 1.024 140 E CA 0.921 57.325 56.400 0.008 0.000 0.861 140 E CB 0.215 29.951 29.700 0.061 0.000 0.788 140 E HN 0.668 nan 8.360 nan 0.000 0.521 141 E N -1.228 118.899 120.200 -0.121 0.000 2.601 141 E HA 0.047 4.397 4.350 -0.000 0.000 0.219 141 E C 1.244 177.726 176.600 -0.196 0.000 0.964 141 E CA 0.410 56.736 56.400 -0.123 0.000 1.050 141 E CB 0.765 30.405 29.700 -0.099 0.000 1.068 141 E HN 0.140 nan 8.360 nan 0.000 0.496 142 S N -0.144 115.375 115.700 -0.302 0.000 2.619 142 S HA 0.268 4.738 4.470 -0.000 0.000 0.238 142 S C 0.382 174.939 174.600 -0.072 0.000 1.068 142 S CA -0.337 57.693 58.200 -0.284 0.000 0.926 142 S CB 0.109 62.910 63.200 -0.665 0.000 0.864 142 S HN 0.048 nan 8.310 nan 0.000 0.493 143 I N 2.737 123.283 120.570 -0.040 0.000 2.404 143 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 143 I C -0.430 175.730 176.117 0.073 0.000 0.992 143 I CA -0.832 60.523 61.300 0.091 0.000 1.149 143 I CB 1.619 39.680 38.000 0.102 0.000 1.315 143 I HN 0.322 nan 8.210 nan 0.000 0.446 144 H N 6.011 125.087 119.070 0.011 0.000 2.620 144 H HA 0.602 5.158 4.556 -0.000 0.000 0.313 144 H C -1.281 174.021 175.328 -0.044 0.000 1.075 144 H CA -0.278 55.757 56.048 -0.021 0.000 1.397 144 H CB 0.869 30.610 29.762 -0.036 0.000 1.446 144 H HN 0.292 nan 8.280 nan 0.000 0.493 145 V N 6.331 125.861 119.914 -0.639 0.000 2.349 145 V HA 0.133 4.253 4.120 -0.000 0.000 0.284 145 V C -0.138 175.598 176.094 -0.597 0.000 1.014 145 V CA -0.898 61.044 62.300 -0.596 0.000 0.826 145 V CB 0.964 32.467 31.823 -0.533 0.000 1.009 145 V HN 0.776 nan 8.190 nan 0.000 0.431 146 Q N 3.567 123.058 119.800 -0.514 0.000 2.296 146 Q HA 0.623 4.963 4.340 -0.000 0.000 0.262 146 Q C -0.181 175.784 176.000 -0.058 0.000 0.981 146 Q CA 0.293 55.975 55.803 -0.203 0.000 0.905 146 Q CB 1.309 30.043 28.738 -0.007 0.000 1.186 146 Q HN 0.954 nan 8.270 nan 0.000 0.399 147 A N 4.813 127.604 122.820 -0.047 0.000 2.741 147 A HA 0.272 4.592 4.320 -0.000 0.000 0.298 147 A C -0.653 176.854 177.584 -0.128 0.000 1.153 147 A CA -0.630 51.391 52.037 -0.025 0.000 0.816 147 A CB 0.589 19.631 19.000 0.070 0.000 1.396 147 A HN 0.892 nan 8.150 nan 0.000 0.407 148 D N 0.501 120.735 120.400 -0.276 0.000 2.301 148 D HA 0.161 4.801 4.640 -0.000 0.000 0.206 148 D C -0.040 176.079 176.300 -0.301 0.000 0.979 148 D CA 0.818 54.577 54.000 -0.402 0.000 0.874 148 D CB 0.695 40.914 40.800 -0.969 0.000 0.968 148 D HN 0.410 nan 8.370 nan 0.000 0.510 149 L N 0.597 121.676 121.223 -0.241 0.000 2.505 149 L HA 0.419 4.759 4.340 -0.000 0.000 0.259 149 L C -1.872 174.977 176.870 -0.034 0.000 0.952 149 L CA -0.539 54.251 54.840 -0.083 0.000 0.840 149 L CB 2.737 44.810 42.059 0.023 0.000 1.358 149 L HN -0.237 nan 8.230 nan 0.000 0.409 150 I N 5.176 125.728 120.570 -0.030 0.000 2.436 150 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 150 I C -0.744 175.369 176.117 -0.006 0.000 1.010 150 I CA -0.493 60.789 61.300 -0.030 0.000 1.098 150 I CB 1.890 39.813 38.000 -0.128 0.000 1.266 150 I HN 0.440 nan 8.210 nan 0.000 0.434 151 I N 6.593 127.181 120.570 0.031 0.000 2.328 151 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 151 I C -0.971 175.184 176.117 0.063 0.000 1.012 151 I CA -0.699 60.624 61.300 0.039 0.000 1.195 151 I CB 0.932 38.959 38.000 0.046 0.000 1.350 151 I HN 0.447 nan 8.210 nan 0.000 0.464 152 Y N 7.898 128.132 120.300 -0.110 0.000 2.367 152 Y HA 0.383 4.933 4.550 -0.000 0.000 0.342 152 Y C -0.477 175.356 175.900 -0.111 0.000 0.979 152 Y CA -1.307 56.727 58.100 -0.110 0.000 1.161 152 Y CB 0.823 39.197 38.460 -0.143 0.000 1.155 152 Y HN 0.367 nan 8.280 nan 0.000 0.503 153 L N 8.342 129.547 121.223 -0.030 0.000 2.389 153 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 153 L C 0.504 177.141 176.870 -0.388 0.000 1.167 153 L CA -0.299 54.408 54.840 -0.223 0.000 1.045 153 L CB -0.038 41.936 42.059 -0.142 0.000 1.351 153 L HN 0.528 nan 8.230 nan 0.000 0.419 154 R N 2.437 122.499 120.500 -0.730 0.000 2.442 154 R HA 0.294 4.634 4.340 -0.000 0.000 0.291 154 R C -0.127 176.011 176.300 -0.271 0.000 1.069 154 R CA 0.165 55.807 56.100 -0.763 0.000 1.022 154 R CB 0.742 30.560 30.300 -0.804 0.000 0.976 154 R HN 0.604 nan 8.270 nan 0.000 0.443 155 T N 0.222 114.713 114.554 -0.105 0.000 2.868 155 T HA 0.342 4.692 4.350 -0.000 0.000 0.306 155 T C -0.424 174.226 174.700 -0.083 0.000 1.224 155 T CA -0.881 61.182 62.100 -0.061 0.000 1.012 155 T CB 1.491 70.339 68.868 -0.034 0.000 1.221 155 T HN 0.561 nan 8.240 nan 0.000 0.499 156 S N 1.191 116.811 115.700 -0.133 0.000 2.584 156 S HA 0.413 4.883 4.470 -0.000 0.000 0.273 156 S C -1.857 172.610 174.600 -0.222 0.000 1.311 156 S CA -1.058 56.979 58.200 -0.270 0.000 1.034 156 S CB 0.735 63.847 63.200 -0.147 0.000 0.939 156 S HN 0.535 nan 8.310 nan 0.000 0.513 157 P HA -0.117 nan 4.420 nan 0.000 0.216 157 P C 1.001 178.304 177.300 0.004 0.000 1.150 157 P CA 1.286 64.323 63.100 -0.104 0.000 0.843 157 P CB 0.028 31.665 31.700 -0.105 0.000 0.787 158 E N -0.668 119.517 120.200 -0.024 0.000 2.038 158 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 158 E C 2.071 178.724 176.600 0.088 0.000 1.000 158 E CA 1.024 57.445 56.400 0.035 0.000 0.803 158 E CB -1.541 28.159 29.700 -0.000 0.000 0.750 158 E HN 0.020 nan 8.360 nan 0.000 0.448 159 V N 1.040 120.975 119.914 0.035 0.000 2.343 159 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 159 V C 2.198 178.327 176.094 0.058 0.000 1.051 159 V CA 1.849 64.171 62.300 0.038 0.000 1.036 159 V CB -0.894 30.933 31.823 0.007 0.000 0.654 159 V HN 0.369 nan 8.190 nan 0.000 0.451 160 A N -0.904 121.954 122.820 0.064 0.000 1.877 160 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 160 A C 2.163 179.821 177.584 0.123 0.000 1.186 160 A CA 2.147 54.235 52.037 0.086 0.000 0.620 160 A CB -0.846 18.210 19.000 0.094 0.000 0.822 160 A HN 0.616 nan 8.150 nan 0.000 0.443 161 Y N 0.786 121.102 120.300 0.027 0.000 2.128 161 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 161 Y C 2.387 178.300 175.900 0.022 0.000 1.154 161 Y CA 2.537 60.656 58.100 0.032 0.000 1.149 161 Y CB -0.390 38.086 38.460 0.026 0.000 0.976 161 Y HN 0.473 nan 8.280 nan 0.000 0.505 162 E N 0.370 120.617 120.200 0.077 0.000 2.110 162 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 162 E C 2.399 178.966 176.600 -0.055 0.000 0.988 162 E CA 1.610 58.003 56.400 -0.012 0.000 0.804 162 E CB -0.391 29.341 29.700 0.054 0.000 0.745 162 E HN 0.458 nan 8.360 nan 0.000 0.458 163 R N -0.028 120.460 120.500 -0.020 0.000 2.096 163 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 163 R C 2.202 178.475 176.300 -0.045 0.000 1.127 163 R CA 1.563 57.655 56.100 -0.014 0.000 0.968 163 R CB -0.249 30.062 30.300 0.018 0.000 0.861 163 R HN 0.318 nan 8.270 nan 0.000 0.440 164 I N -0.290 120.230 120.570 -0.084 0.000 2.439 164 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 164 I C 2.540 178.556 176.117 -0.168 0.000 1.139 164 I CA 0.851 62.083 61.300 -0.114 0.000 1.438 164 I CB -0.184 37.737 38.000 -0.132 0.000 1.085 164 I HN 0.157 nan 8.210 nan 0.000 0.427 165 R N 1.106 121.463 120.500 -0.238 0.000 2.062 165 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 165 R C 1.765 177.997 176.300 -0.113 0.000 1.128 165 R CA 1.173 57.144 56.100 -0.215 0.000 0.960 165 R CB -0.026 30.121 30.300 -0.255 0.000 0.855 165 R HN 0.341 nan 8.270 nan 0.000 0.432 166 Q N 0.197 119.948 119.800 -0.081 0.000 2.307 166 Q HA 0.015 4.355 4.340 -0.000 0.000 0.216 166 Q C -0.310 175.668 176.000 -0.037 0.000 0.931 166 Q CA 0.184 55.960 55.803 -0.046 0.000 0.953 166 Q CB 0.201 28.923 28.738 -0.028 0.000 1.006 166 Q HN 0.080 nan 8.270 nan 0.000 0.472 167 R N -0.369 120.103 120.500 -0.048 0.000 2.795 167 R HA 0.570 4.910 4.340 -0.000 0.000 0.275 167 R C -1.178 175.099 176.300 -0.039 0.000 0.981 167 R CA -0.618 55.462 56.100 -0.034 0.000 0.917 167 R CB 1.223 31.505 30.300 -0.029 0.000 1.202 167 R HN 0.101 nan 8.270 nan 0.000 0.469 168 A N 3.425 126.228 122.820 -0.029 0.000 2.580 168 A HA 0.070 4.390 4.320 -0.000 0.000 0.244 168 A C -0.036 177.526 177.584 -0.038 0.000 1.045 168 A CA 0.330 52.349 52.037 -0.030 0.000 0.761 168 A CB -0.002 18.985 19.000 -0.022 0.000 0.962 168 A HN 0.790 nan 8.150 nan 0.000 0.512 169 R N 1.264 121.737 120.500 -0.044 0.000 2.756 169 R HA 0.317 4.657 4.340 -0.000 0.000 0.264 169 R C 0.609 176.880 176.300 -0.049 0.000 1.026 169 R CA 1.067 57.134 56.100 -0.055 0.000 1.121 169 R CB 0.245 30.512 30.300 -0.054 0.000 0.999 169 R HN 1.035 nan 8.270 nan 0.000 0.449 170 S N -0.229 115.433 115.700 -0.063 0.000 2.703 170 S HA 0.151 4.621 4.470 -0.000 0.000 0.273 170 S C 0.231 174.777 174.600 -0.089 0.000 1.178 170 S CA -1.079 57.090 58.200 -0.053 0.000 0.838 170 S CB 1.029 64.211 63.200 -0.029 0.000 1.178 170 S HN 0.554 nan 8.310 nan 0.000 0.494 171 E N 1.538 121.697 120.200 -0.067 0.000 2.130 171 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 171 E C 1.815 178.172 176.600 -0.404 0.000 0.998 171 E CA 1.830 58.163 56.400 -0.111 0.000 0.806 171 E CB -0.270 29.466 29.700 0.060 0.000 0.738 171 E HN 0.815 nan 8.360 nan 0.000 0.459 172 E N 0.751 120.721 120.200 -0.383 0.000 2.358 172 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 172 E C 1.611 177.967 176.600 -0.406 0.000 1.010 172 E CA 1.015 57.038 56.400 -0.630 0.000 0.856 172 E CB -0.131 29.476 29.700 -0.154 0.000 0.795 172 E HN 0.235 nan 8.360 nan 0.000 0.504 173 S N 1.025 116.571 115.700 -0.256 0.000 2.488 173 S HA -0.180 4.290 4.470 -0.000 0.000 0.246 173 S C 2.123 176.617 174.600 -0.177 0.000 0.992 173 S CA 0.976 59.067 58.200 -0.183 0.000 0.963 173 S CB -1.119 61.999 63.200 -0.136 0.000 0.754 173 S HN 0.616 nan 8.310 nan 0.000 0.519 174 C N 1.227 120.382 119.300 -0.240 0.000 2.673 174 C HA 0.616 5.076 4.460 -0.000 0.000 0.274 174 C C 0.916 175.817 174.990 -0.148 0.000 1.276 174 C CA -0.672 58.244 59.018 -0.169 0.000 1.701 174 C CB -1.983 25.653 27.740 -0.173 0.000 1.836 174 C HN 0.501 nan 8.230 nan 0.000 0.596 175 V N -0.376 119.437 119.914 -0.170 0.000 2.479 175 V HA 0.454 4.574 4.120 -0.000 0.000 0.281 175 V C -2.262 173.904 176.094 0.120 0.000 1.031 175 V CA -1.584 60.665 62.300 -0.086 0.000 1.038 175 V CB -0.448 31.369 31.823 -0.010 0.000 0.981 175 V HN 0.168 nan 8.190 nan 0.000 0.478 176 P HA 0.122 nan 4.420 nan 0.000 0.270 176 P C 0.658 178.055 177.300 0.162 0.000 1.223 176 P CA -0.457 62.727 63.100 0.141 0.000 0.785 176 P CB 0.679 32.439 31.700 0.099 0.000 0.923 177 L N 2.523 123.708 121.223 -0.064 0.000 2.191 177 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 177 L C 1.936 178.794 176.870 -0.020 0.000 1.103 177 L CA 1.908 56.609 54.840 -0.232 0.000 0.769 177 L CB -0.859 40.841 42.059 -0.598 0.000 0.908 177 L HN 0.287 nan 8.230 nan 0.000 0.438 178 K N -1.888 118.533 120.400 0.035 0.000 2.155 178 K HA -0.230 4.090 4.320 -0.000 0.000 0.203 178 K C 2.145 178.839 176.600 0.156 0.000 1.052 178 K CA 1.297 57.628 56.287 0.074 0.000 0.948 178 K CB -0.355 32.186 32.500 0.067 0.000 0.728 178 K HN 0.463 nan 8.250 nan 0.000 0.448 179 Y N 1.048 121.393 120.300 0.076 0.000 2.242 179 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 179 Y C 1.539 177.517 175.900 0.131 0.000 1.137 179 Y CA 1.342 59.511 58.100 0.116 0.000 1.181 179 Y CB 0.076 38.628 38.460 0.155 0.000 0.989 179 Y HN -0.022 nan 8.280 nan 0.000 0.527 180 L N -0.238 121.162 121.223 0.295 0.000 2.141 180 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 180 L C 2.371 179.315 176.870 0.124 0.000 1.094 180 L CA 1.367 56.331 54.840 0.207 0.000 0.763 180 L CB -0.555 41.645 42.059 0.235 0.000 0.908 180 L HN 0.287 nan 8.230 nan 0.000 0.437 181 Q N -0.059 119.799 119.800 0.097 0.000 2.119 181 Q HA -0.212 4.128 4.340 -0.000 0.000 0.201 181 Q C 2.075 178.139 176.000 0.107 0.000 0.972 181 Q CA 1.494 57.354 55.803 0.095 0.000 0.847 181 Q CB -0.002 28.769 28.738 0.054 0.000 0.903 181 Q HN 0.551 nan 8.270 nan 0.000 0.433 182 E N 0.535 120.757 120.200 0.038 0.000 2.072 182 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 182 E C 2.021 178.602 176.600 -0.032 0.000 0.985 182 E CA 0.840 57.233 56.400 -0.013 0.000 0.801 182 E CB -0.091 29.563 29.700 -0.077 0.000 0.750 182 E HN 0.310 nan 8.360 nan 0.000 0.452 183 L N 0.406 121.580 121.223 -0.082 0.000 2.083 183 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 183 L C 2.642 179.606 176.870 0.157 0.000 1.083 183 L CA 1.277 56.082 54.840 -0.058 0.000 0.752 183 L CB -0.485 41.492 42.059 -0.137 0.000 0.899 183 L HN 0.231 nan 8.230 nan 0.000 0.433 184 H N 0.373 119.483 119.070 0.066 0.000 2.293 184 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 184 H C 2.175 177.598 175.328 0.157 0.000 1.082 184 H CA 1.827 57.944 56.048 0.115 0.000 1.308 184 H CB 0.180 29.989 29.762 0.078 0.000 1.375 184 H HN 0.151 nan 8.280 nan 0.000 0.495 185 E N 0.573 120.801 120.200 0.048 0.000 2.085 185 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 185 E C 2.607 179.212 176.600 0.008 0.000 0.994 185 E CA 1.032 57.434 56.400 0.005 0.000 0.801 185 E CB -0.460 29.276 29.700 0.060 0.000 0.743 185 E HN 0.540 nan 8.360 nan 0.000 0.453 186 L N 0.009 121.244 121.223 0.020 0.000 2.201 186 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 186 L C 2.329 179.203 176.870 0.006 0.000 1.105 186 L CA 1.001 55.839 54.840 -0.004 0.000 0.775 186 L CB -0.331 41.692 42.059 -0.061 0.000 0.913 186 L HN 0.152 nan 8.230 nan 0.000 0.440 187 H N -0.688 118.372 119.070 -0.017 0.000 2.363 187 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 187 H C 2.258 177.455 175.328 -0.218 0.000 1.074 187 H CA 1.052 57.071 56.048 -0.048 0.000 1.354 187 H CB 0.241 29.958 29.762 -0.076 0.000 1.397 187 H HN 0.154 nan 8.280 nan 0.000 0.516 188 E N 0.561 120.714 120.200 -0.078 0.000 2.077 188 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 188 E C 1.508 178.009 176.600 -0.165 0.000 0.989 188 E CA 1.063 57.364 56.400 -0.165 0.000 0.800 188 E CB -0.140 29.458 29.700 -0.170 0.000 0.746 188 E HN 0.576 nan 8.360 nan 0.000 0.452 189 D N -0.469 119.947 120.400 0.026 0.000 2.264 189 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 189 D C 1.687 178.024 176.300 0.062 0.000 0.966 189 D CA 0.600 54.668 54.000 0.114 0.000 0.864 189 D CB -0.177 40.683 40.800 0.100 0.000 0.933 189 D HN 0.284 nan 8.370 nan 0.000 0.499 190 W N 1.075 122.256 121.300 -0.198 0.000 2.525 190 W HA 0.116 4.776 4.660 -0.000 0.000 0.288 190 W C 1.582 177.954 176.519 -0.245 0.000 1.200 190 W CA 0.495 57.696 57.345 -0.241 0.000 1.349 190 W CB -0.417 28.895 29.460 -0.246 0.000 1.102 190 W HN -0.164 nan 8.180 nan 0.000 0.558 191 L N 0.254 121.109 121.223 -0.613 0.000 2.513 191 L HA 0.029 4.369 4.340 -0.000 0.000 0.222 191 L C 1.813 178.447 176.870 -0.393 0.000 1.096 191 L CA -0.029 54.360 54.840 -0.751 0.000 0.857 191 L CB -0.225 41.178 42.059 -1.093 0.000 1.026 191 L HN -0.063 nan 8.230 nan 0.000 0.469 192 I N -1.088 119.282 120.570 -0.333 0.000 3.341 192 I HA -0.001 4.169 4.170 -0.000 0.000 0.243 192 I C 2.029 177.984 176.117 -0.271 0.000 1.094 192 I CA 0.699 61.810 61.300 -0.315 0.000 1.507 192 I CB -1.131 36.590 38.000 -0.466 0.000 1.441 192 I HN 0.190 nan 8.210 nan 0.000 0.465 193 H N 2.216 121.257 119.070 -0.048 0.000 2.562 193 H HA 0.103 4.659 4.556 -0.000 0.000 0.272 193 H C 0.760 176.059 175.328 -0.048 0.000 1.019 193 H CA 0.062 56.086 56.048 -0.039 0.000 1.160 193 H CB -0.466 29.278 29.762 -0.030 0.000 1.334 193 H HN 0.406 nan 8.280 nan 0.000 0.611 201 K N 0.679 121.052 120.400 -0.046 0.000 2.355 201 K HA 0.544 4.864 4.320 -0.000 0.000 0.270 201 K C -0.564 176.002 176.600 -0.056 0.000 1.003 201 K CA -0.088 56.178 56.287 -0.035 0.000 0.957 201 K CB 0.930 33.434 32.500 0.007 0.000 0.939 201 K HN 0.651 nan 8.250 nan 0.000 0.482 202 V N 4.061 123.937 119.914 -0.063 0.000 2.407 202 V HA 0.171 4.290 4.120 -0.000 0.000 0.291 202 V C -0.562 175.518 176.094 -0.022 0.000 1.018 202 V CA -0.962 61.293 62.300 -0.075 0.000 0.842 202 V CB 1.463 33.202 31.823 -0.140 0.000 0.996 202 V HN 0.436 nan 8.190 nan 0.000 0.426 203 L N 6.121 127.347 121.223 0.005 0.000 2.265 203 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 203 L C 0.026 176.907 176.870 0.018 0.000 1.058 203 L CA 0.076 54.926 54.840 0.018 0.000 0.809 203 L CB 1.628 43.710 42.059 0.037 0.000 1.179 203 L HN 0.401 nan 8.230 nan 0.000 0.429 204 V N 5.752 125.665 119.914 -0.001 0.000 2.364 204 V HA 0.414 4.534 4.120 -0.000 0.000 0.272 204 V C 0.286 176.326 176.094 -0.091 0.000 1.036 204 V CA -0.542 61.732 62.300 -0.044 0.000 0.880 204 V CB 1.122 32.919 31.823 -0.044 0.000 0.991 204 V HN 0.480 nan 8.190 nan 0.000 0.460 205 L N 3.289 124.423 121.223 -0.149 0.000 2.334 205 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 205 L C -0.232 176.537 176.870 -0.168 0.000 1.013 205 L CA -0.725 54.035 54.840 -0.134 0.000 0.816 205 L CB 1.987 43.962 42.059 -0.140 0.000 1.278 205 L HN 0.492 nan 8.230 nan 0.000 0.431 206 D N 1.937 122.271 120.400 -0.111 0.000 2.468 206 D HA 0.297 4.937 4.640 -0.000 0.000 0.218 206 D C 0.250 176.502 176.300 -0.080 0.000 1.155 206 D CA -0.182 53.759 54.000 -0.100 0.000 0.924 206 D CB 1.416 42.179 40.800 -0.062 0.000 1.029 206 D HN 0.567 nan 8.370 nan 0.000 0.515 207 A N 3.813 126.573 122.820 -0.100 0.000 2.640 207 A HA 0.197 4.517 4.320 -0.000 0.000 0.282 207 A C 0.465 178.029 177.584 -0.033 0.000 1.357 207 A CA -0.464 51.536 52.037 -0.060 0.000 0.946 207 A CB -0.014 18.939 19.000 -0.077 0.000 1.065 207 A HN 0.376 nan 8.150 nan 0.000 0.541 208 D N 0.000 120.380 120.400 -0.034 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 208 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683