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 2otb_1_B DATA FIRST_RESID 6 DATA SEQUENCE GVIKPDMKIK LKMEGNVNGH AFVIEGEGEG KPYDGTNTIN LEVKEGAPLP DATA SEQUENCE FSYDILTNAF XXXNRAFTKY PDDIPNYFKQ SFPEGYSWER TMTFEDKGIV DATA SEQUENCE KVKSDISMEE DSFIYEIHLK GENFPPNGPV MQKKTLKWEP STEILYVRDG DATA SEQUENCE VLVGDIKHKL LLEGGGHHRV DFKTIYRAKK AVKLPDYHFV DHRIEILNHD DATA SEQUENCE KDYNKVTVYE SAVARY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.931 174.900 0.052 0.000 0.946 6 G CA 0.000 nan 45.100 nan 0.000 0.502 7 V N 0.179 120.129 119.914 0.060 0.000 2.380 7 V HA -0.059 4.061 4.120 0.000 0.000 0.251 7 V C 1.354 177.456 176.094 0.012 0.000 1.063 7 V CA 1.434 63.762 62.300 0.047 0.000 1.055 7 V CB -0.572 31.301 31.823 0.082 0.000 0.657 7 V HN 0.435 nan 8.190 nan 0.000 0.455 8 I N 0.897 121.499 120.570 0.053 0.000 2.304 8 I HA 0.346 4.516 4.170 0.000 0.000 0.291 8 I C 0.449 176.629 176.117 0.104 0.000 1.018 8 I CA -0.240 61.059 61.300 -0.003 0.000 1.260 8 I CB 0.942 38.950 38.000 0.012 0.000 1.390 8 I HN 0.143 nan 8.210 nan 0.000 0.475 9 K N 8.450 128.862 120.400 0.019 0.000 2.168 9 K HA 0.335 4.655 4.320 0.000 0.000 0.258 9 K C -1.876 174.839 176.600 0.192 0.000 1.010 9 K CA -1.329 55.012 56.287 0.090 0.000 0.929 9 K CB -0.467 32.045 32.500 0.020 0.000 0.998 9 K HN 0.439 nan 8.250 nan 0.000 0.479 10 P HA -0.073 nan 4.420 nan 0.000 0.222 10 P C -0.294 177.138 177.300 0.221 0.000 1.147 10 P CA 1.169 64.440 63.100 0.285 0.000 0.790 10 P CB 0.224 32.029 31.700 0.175 0.000 0.780 11 D N -0.305 120.187 120.400 0.155 0.000 2.620 11 D HA 0.422 5.062 4.640 0.000 0.000 0.252 11 D C -0.680 175.689 176.300 0.114 0.000 1.207 11 D CA -0.505 53.585 54.000 0.150 0.000 0.884 11 D CB 0.752 41.617 40.800 0.109 0.000 1.262 11 D HN -0.256 nan 8.370 nan 0.000 0.552 12 M N 2.364 122.071 119.600 0.178 0.000 2.598 12 M HA 0.505 4.985 4.480 0.000 0.000 0.317 12 M C 0.137 176.538 176.300 0.168 0.000 1.179 12 M CA -0.777 54.576 55.300 0.089 0.000 0.936 12 M CB 2.241 34.834 32.600 -0.012 0.000 1.713 12 M HN 0.354 nan 8.290 nan 0.000 0.460 13 K N 1.204 121.644 120.400 0.067 0.000 2.109 13 K HA 0.794 5.114 4.320 0.000 0.000 0.243 13 K C -0.829 175.854 176.600 0.139 0.000 1.006 13 K CA -0.543 55.792 56.287 0.080 0.000 0.917 13 K CB 1.393 33.904 32.500 0.018 0.000 1.081 13 K HN 0.531 nan 8.250 nan 0.000 0.468 14 I N 0.892 121.513 120.570 0.085 0.000 2.569 14 I HA 0.214 4.384 4.170 0.000 0.000 0.290 14 I C -1.168 174.894 176.117 -0.091 0.000 1.088 14 I CA -0.846 60.468 61.300 0.023 0.000 1.047 14 I CB 2.204 40.227 38.000 0.038 0.000 1.237 14 I HN 0.273 nan 8.210 nan 0.000 0.421 15 K N 6.169 126.461 120.400 -0.180 0.000 2.427 15 K HA 0.897 5.217 4.320 0.000 0.000 0.252 15 K C -1.040 175.440 176.600 -0.200 0.000 0.931 15 K CA -0.768 55.440 56.287 -0.132 0.000 0.793 15 K CB 2.553 35.019 32.500 -0.057 0.000 1.211 15 K HN 0.584 nan 8.250 nan 0.000 0.426 16 L N -1.639 119.529 121.223 -0.092 0.000 2.540 16 L HA 0.779 5.120 4.340 0.000 0.000 0.256 16 L C -0.919 175.998 176.870 0.077 0.000 1.001 16 L CA -0.825 54.024 54.840 0.015 0.000 0.843 16 L CB 2.199 44.341 42.059 0.139 0.000 1.436 16 L HN 0.662 nan 8.230 nan 0.000 0.410 17 K N 2.002 122.468 120.400 0.109 0.000 2.482 17 K HA 0.741 5.061 4.320 0.000 0.000 0.251 17 K C -1.798 174.851 176.600 0.082 0.000 0.936 17 K CA -0.681 55.658 56.287 0.087 0.000 0.791 17 K CB 2.040 34.559 32.500 0.032 0.000 1.213 17 K HN 0.967 nan 8.250 nan 0.000 0.428 18 M N 2.929 122.610 119.600 0.135 0.000 2.190 18 M HA 0.285 4.765 4.480 0.000 0.000 0.312 18 M C -1.471 174.809 176.300 -0.034 0.000 0.990 18 M CA -0.316 55.034 55.300 0.083 0.000 0.927 18 M CB 2.012 34.815 32.600 0.338 0.000 1.571 18 M HN 0.457 nan 8.290 nan 0.000 0.427 19 E N 2.733 122.799 120.200 -0.223 0.000 2.134 19 E HA 0.761 5.111 4.350 0.000 0.000 0.278 19 E C -0.192 176.195 176.600 -0.355 0.000 0.959 19 E CA -0.420 55.831 56.400 -0.248 0.000 0.783 19 E CB 1.984 31.570 29.700 -0.189 0.000 1.095 19 E HN 0.928 nan 8.360 nan 0.000 0.399 20 G N 1.624 109.981 108.800 -0.737 0.000 2.680 20 G HA2 0.560 4.520 3.960 0.000 0.000 0.290 20 G HA3 0.560 4.520 3.960 0.000 0.000 0.290 20 G C -0.963 173.383 174.900 -0.922 0.000 1.355 20 G CA -0.642 43.888 45.100 -0.951 0.000 0.903 20 G HN 0.418 nan 8.290 nan 0.000 0.474 21 N N -0.256 118.209 118.700 -0.392 0.000 2.542 21 N HA 0.396 5.136 4.740 0.000 0.000 0.288 21 N C -1.820 173.703 175.510 0.022 0.000 1.115 21 N CA -0.193 52.794 53.050 -0.105 0.000 0.924 21 N CB 2.306 40.737 38.487 -0.093 0.000 1.526 21 N HN 0.272 nan 8.380 nan 0.000 0.515 22 V N 3.618 123.597 119.914 0.109 0.000 2.531 22 V HA 0.363 4.483 4.120 0.000 0.000 0.301 22 V C 0.186 176.271 176.094 -0.014 0.000 1.034 22 V CA -0.695 61.546 62.300 -0.099 0.000 0.865 22 V CB 1.362 32.762 31.823 -0.705 0.000 0.995 22 V HN 0.788 nan 8.190 nan 0.000 0.424 23 N N 3.882 122.602 118.700 0.032 0.000 2.716 23 N HA -0.216 4.524 4.740 0.000 0.000 0.250 23 N C 1.159 176.717 175.510 0.081 0.000 1.033 23 N CA 1.863 54.951 53.050 0.064 0.000 0.727 23 N CB -0.917 37.616 38.487 0.077 0.000 0.950 23 N HN 1.497 nan 8.380 nan 0.000 0.541 24 G N -1.627 107.215 108.800 0.071 0.000 2.205 24 G HA2 -0.377 3.583 3.960 0.000 0.000 0.261 24 G HA3 -0.377 3.583 3.960 0.000 0.000 0.261 24 G C -0.066 174.907 174.900 0.122 0.000 0.980 24 G CA 0.593 45.737 45.100 0.074 0.000 0.632 24 G HN 0.858 nan 8.290 nan 0.000 0.533 25 H N 1.252 120.384 119.070 0.104 0.000 2.723 25 H HA 0.683 5.239 4.556 0.000 0.000 0.294 25 H C 0.578 176.056 175.328 0.250 0.000 1.079 25 H CA 0.428 56.588 56.048 0.186 0.000 1.411 25 H CB 0.624 30.548 29.762 0.270 0.000 1.439 25 H HN 0.573 nan 8.280 nan 0.000 0.474 26 A N 5.160 127.881 122.820 -0.166 0.000 2.340 26 A HA 0.545 4.865 4.320 0.000 0.000 0.268 26 A C -1.006 176.587 177.584 0.014 0.000 1.100 26 A CA -0.214 51.758 52.037 -0.109 0.000 0.803 26 A CB -0.133 18.788 19.000 -0.131 0.000 1.043 26 A HN 0.739 nan 8.150 nan 0.000 0.488 27 F N -0.829 119.147 119.950 0.045 0.000 2.741 27 F HA 0.690 5.217 4.527 0.000 0.000 0.311 27 F C -1.377 174.485 175.800 0.103 0.000 1.149 27 F CA -1.242 56.826 58.000 0.113 0.000 0.930 27 F CB 1.042 40.205 39.000 0.272 0.000 1.312 27 F HN 0.374 nan 8.300 nan 0.000 0.450 28 V N 2.658 122.749 119.914 0.295 0.000 2.709 28 V HA 0.607 4.727 4.120 0.000 0.000 0.308 28 V C -0.655 175.629 176.094 0.318 0.000 1.062 28 V CA -0.679 61.736 62.300 0.191 0.000 0.901 28 V CB 1.980 33.861 31.823 0.097 0.000 1.003 28 V HN 0.771 nan 8.190 nan 0.000 0.425 29 I N 3.182 123.945 120.570 0.322 0.000 2.545 29 I HA 0.529 4.699 4.170 0.000 0.000 0.292 29 I C -0.412 175.814 176.117 0.181 0.000 1.040 29 I CA -0.429 61.046 61.300 0.292 0.000 1.068 29 I CB 2.497 40.758 38.000 0.433 0.000 1.251 29 I HN 0.612 nan 8.210 nan 0.000 0.424 30 E N 2.967 123.225 120.200 0.097 0.000 2.238 30 E HA 0.737 5.087 4.350 0.000 0.000 0.267 30 E C -0.630 175.961 176.600 -0.015 0.000 0.887 30 E CA -0.706 55.723 56.400 0.048 0.000 0.769 30 E CB 2.611 32.336 29.700 0.041 0.000 1.187 30 E HN 0.752 nan 8.360 nan 0.000 0.416 31 G N 0.517 109.297 108.800 -0.033 0.000 2.659 31 G HA2 0.481 4.441 3.960 0.000 0.000 0.296 31 G HA3 0.481 4.441 3.960 0.000 0.000 0.296 31 G C -1.355 173.514 174.900 -0.051 0.000 1.369 31 G CA -0.258 44.796 45.100 -0.076 0.000 0.937 31 G HN 0.256 nan 8.290 nan 0.000 0.485 32 E N -1.331 118.842 120.200 -0.045 0.000 2.292 32 E HA 0.810 5.160 4.350 0.000 0.000 0.272 32 E C 0.141 176.727 176.600 -0.023 0.000 0.881 32 E CA -0.039 56.341 56.400 -0.034 0.000 0.754 32 E CB 1.940 31.628 29.700 -0.021 0.000 1.201 32 E HN 1.493 nan 8.360 nan 0.000 0.425 33 G N 0.466 109.258 108.800 -0.014 0.000 2.677 33 G HA2 0.699 4.659 3.960 0.000 0.000 0.283 33 G HA3 0.699 4.659 3.960 0.000 0.000 0.283 33 G C -0.795 174.114 174.900 0.014 0.000 1.221 33 G CA 0.156 45.255 45.100 -0.002 0.000 0.851 33 G HN 0.826 nan 8.290 nan 0.000 0.504 34 E N -2.299 117.904 120.200 0.004 0.000 2.409 34 E HA 0.759 5.109 4.350 0.000 0.000 0.280 34 E C -0.484 176.085 176.600 -0.051 0.000 1.079 34 E CA -0.185 56.238 56.400 0.038 0.000 0.840 34 E CB 1.160 30.893 29.700 0.055 0.000 1.309 34 E HN 2.360 nan 8.360 nan 0.000 0.447 35 G N -0.547 108.271 108.800 0.029 0.000 2.649 35 G HA2 0.544 4.504 3.960 0.000 0.000 0.290 35 G HA3 0.544 4.504 3.960 0.000 0.000 0.290 35 G C -1.447 173.653 174.900 0.333 0.000 1.426 35 G CA -0.591 44.464 45.100 -0.074 0.000 0.794 35 G HN 0.620 nan 8.290 nan 0.000 0.483 36 K N 1.465 122.061 120.400 0.328 0.000 2.478 36 K HA 0.430 4.750 4.320 0.000 0.000 0.236 36 K C -1.936 174.888 176.600 0.374 0.000 1.021 36 K CA -1.332 55.151 56.287 0.327 0.000 1.010 36 K CB 1.540 34.176 32.500 0.226 0.000 1.331 36 K HN 0.393 nan 8.250 nan 0.000 0.470 37 P HA -0.189 nan 4.420 nan 0.000 0.216 37 P C 0.704 177.925 177.300 -0.132 0.000 1.154 37 P CA 1.505 64.580 63.100 -0.040 0.000 0.865 37 P CB -0.032 31.424 31.700 -0.407 0.000 0.789 38 Y N -1.019 119.375 120.300 0.157 0.000 2.516 38 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 38 Y C 1.725 177.706 175.900 0.136 0.000 1.131 38 Y CA 0.844 59.026 58.100 0.136 0.000 1.281 38 Y CB -0.831 37.692 38.460 0.105 0.000 1.013 38 Y HN -0.023 nan 8.280 nan 0.000 0.554 39 D N -0.995 119.552 120.400 0.246 0.000 2.350 39 D HA 0.116 4.756 4.640 0.000 0.000 0.213 39 D C 1.681 178.066 176.300 0.142 0.000 1.031 39 D CA 0.961 55.071 54.000 0.183 0.000 0.861 39 D CB -0.038 40.865 40.800 0.171 0.000 0.926 39 D HN 0.295 nan 8.370 nan 0.000 0.520 40 G N 1.647 110.538 108.800 0.151 0.000 2.246 40 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 40 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 40 G C 0.365 175.298 174.900 0.056 0.000 1.055 40 G CA 0.810 45.971 45.100 0.101 0.000 0.851 40 G HN 0.469 nan 8.290 nan 0.000 0.500 41 T N -2.394 112.210 114.554 0.084 0.000 2.893 41 T HA 0.719 5.069 4.350 0.000 0.000 0.291 41 T C -0.625 173.971 174.700 -0.174 0.000 1.028 41 T CA -0.224 61.844 62.100 -0.052 0.000 0.995 41 T CB 2.245 71.170 68.868 0.095 0.000 1.051 41 T HN 1.272 nan 8.240 nan 0.000 0.470 42 N N -0.121 118.366 118.700 -0.355 0.000 2.431 42 N HA 0.562 5.302 4.740 0.000 0.000 0.275 42 N C -1.598 173.781 175.510 -0.219 0.000 1.091 42 N CA -1.020 51.742 53.050 -0.481 0.000 0.922 42 N CB 2.270 40.116 38.487 -1.068 0.000 1.666 42 N HN 0.563 nan 8.380 nan 0.000 0.484 43 T N 1.577 116.081 114.554 -0.083 0.000 2.861 43 T HA 0.599 4.949 4.350 0.000 0.000 0.287 43 T C -0.881 173.834 174.700 0.024 0.000 1.003 43 T CA -0.400 61.741 62.100 0.067 0.000 0.977 43 T CB 0.881 69.839 68.868 0.151 0.000 0.996 43 T HN 0.452 nan 8.240 nan 0.000 0.448 44 I N 2.565 123.167 120.570 0.054 0.000 2.533 44 I HA 0.381 4.551 4.170 0.000 0.000 0.290 44 I C -0.298 175.821 176.117 0.002 0.000 1.056 44 I CA -0.675 60.639 61.300 0.024 0.000 1.057 44 I CB 2.051 40.078 38.000 0.044 0.000 1.240 44 I HN 0.506 nan 8.210 nan 0.000 0.423 45 N N 5.998 124.684 118.700 -0.023 0.000 2.426 45 N HA 0.723 5.463 4.740 0.000 0.000 0.275 45 N C -1.401 174.067 175.510 -0.071 0.000 1.019 45 N CA -0.538 52.490 53.050 -0.037 0.000 0.941 45 N CB 1.213 39.684 38.487 -0.027 0.000 1.123 45 N HN 0.359 nan 8.380 nan 0.000 0.486 46 L N 1.285 122.456 121.223 -0.086 0.000 2.386 46 L HA 0.511 4.851 4.340 0.000 0.000 0.271 46 L C -0.279 176.572 176.870 -0.032 0.000 0.993 46 L CA -0.612 54.160 54.840 -0.112 0.000 0.819 46 L CB 2.080 44.005 42.059 -0.224 0.000 1.294 46 L HN 0.503 nan 8.230 nan 0.000 0.414 47 E N 1.478 121.679 120.200 0.002 0.000 2.248 47 E HA 0.487 4.837 4.350 0.000 0.000 0.267 47 E C -1.513 175.148 176.600 0.101 0.000 0.877 47 E CA -0.803 55.623 56.400 0.044 0.000 0.759 47 E CB 2.542 32.258 29.700 0.026 0.000 1.182 47 E HN 0.320 nan 8.360 nan 0.000 0.418 48 V N 5.730 125.721 119.914 0.128 0.000 2.427 48 V HA 0.068 4.188 4.120 0.000 0.000 0.268 48 V C 0.930 177.104 176.094 0.133 0.000 1.046 48 V CA -0.034 62.368 62.300 0.169 0.000 0.970 48 V CB 0.957 32.878 31.823 0.164 0.000 1.001 48 V HN 0.655 nan 8.190 nan 0.000 0.476 49 K N 3.038 123.523 120.400 0.143 0.000 2.284 49 K HA 0.284 4.604 4.320 0.000 0.000 0.198 49 K C 0.397 177.062 176.600 0.107 0.000 1.048 49 K CA 0.503 56.852 56.287 0.104 0.000 0.987 49 K CB 0.654 33.207 32.500 0.087 0.000 0.800 49 K HN 0.703 nan 8.250 nan 0.000 0.486 50 E N -1.099 119.189 120.200 0.147 0.000 2.343 50 E HA 0.407 4.757 4.350 0.000 0.000 0.278 50 E C -0.419 176.309 176.600 0.214 0.000 0.910 50 E CA -0.261 56.222 56.400 0.137 0.000 0.757 50 E CB 2.170 31.929 29.700 0.098 0.000 1.218 50 E HN 0.154 nan 8.360 nan 0.000 0.435 51 G N 0.971 109.883 108.800 0.186 0.000 2.141 51 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 51 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 51 G C 0.216 175.356 174.900 0.400 0.000 0.982 51 G CA -0.055 45.220 45.100 0.293 0.000 0.662 51 G HN 0.705 nan 8.290 nan 0.000 0.527 52 A N 0.837 123.787 122.820 0.216 0.000 2.388 52 A HA 0.714 5.034 4.320 0.000 0.000 0.257 52 A C -0.807 176.844 177.584 0.112 0.000 1.095 52 A CA -0.352 51.764 52.037 0.132 0.000 0.791 52 A CB 0.335 19.391 19.000 0.093 0.000 1.029 52 A HN 0.415 nan 8.150 nan 0.000 0.489 53 P HA 0.455 nan 4.420 nan 0.000 0.287 53 P C -0.858 176.352 177.300 -0.149 0.000 1.270 53 P CA -0.578 62.509 63.100 -0.022 0.000 0.844 53 P CB 0.859 32.538 31.700 -0.035 0.000 1.068 54 L N 3.669 124.724 121.223 -0.279 0.000 2.455 54 L HA 0.149 4.489 4.340 0.000 0.000 0.272 54 L C -1.246 175.238 176.870 -0.645 0.000 1.174 54 L CA -1.207 53.244 54.840 -0.648 0.000 0.869 54 L CB 0.254 41.712 42.059 -1.001 0.000 1.130 54 L HN 0.303 nan 8.230 nan 0.000 0.474 55 P HA 0.129 nan 4.420 nan 0.000 0.249 55 P C -0.857 176.310 177.300 -0.220 0.000 1.583 55 P CA 0.073 62.980 63.100 -0.321 0.000 0.988 55 P CB -0.160 31.416 31.700 -0.206 0.000 1.530 56 F N -3.375 116.378 119.950 -0.327 0.000 2.662 56 F HA 0.594 5.121 4.527 0.000 0.000 0.312 56 F C -0.159 175.411 175.800 -0.384 0.000 1.113 56 F CA -1.898 55.887 58.000 -0.359 0.000 0.951 56 F CB 0.455 39.211 39.000 -0.407 0.000 1.344 56 F HN -0.325 nan 8.300 nan 0.000 0.462 57 S N 1.165 116.742 115.700 -0.205 0.000 2.596 57 S HA -0.045 4.425 4.470 0.000 0.000 0.298 57 S C 0.661 175.138 174.600 -0.205 0.000 1.255 57 S CA -0.102 57.926 58.200 -0.287 0.000 1.083 57 S CB -0.316 62.734 63.200 -0.250 0.000 0.837 57 S HN 0.750 nan 8.310 nan 0.000 0.499 58 Y N 3.957 123.946 120.300 -0.518 0.000 2.421 58 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 58 Y C 1.838 177.715 175.900 -0.038 0.000 1.136 58 Y CA 1.842 59.756 58.100 -0.309 0.000 1.255 58 Y CB 0.038 38.234 38.460 -0.439 0.000 0.991 58 Y HN 0.745 nan 8.280 nan 0.000 0.552 59 D N 0.543 120.971 120.400 0.047 0.000 2.182 59 D HA -0.216 4.424 4.640 0.000 0.000 0.201 59 D C 2.056 178.531 176.300 0.292 0.000 0.986 59 D CA 1.792 55.855 54.000 0.105 0.000 0.847 59 D CB -0.450 40.193 40.800 -0.261 0.000 0.942 59 D HN 0.668 nan 8.370 nan 0.000 0.467 60 I N -1.977 118.705 120.570 0.186 0.000 3.083 60 I HA -0.096 4.074 4.170 0.000 0.000 0.273 60 I C 1.560 177.839 176.117 0.270 0.000 1.297 60 I CA 0.802 62.308 61.300 0.344 0.000 1.452 60 I CB -0.200 37.893 38.000 0.155 0.000 1.078 60 I HN -0.094 nan 8.210 nan 0.000 0.484 61 L N 0.707 122.017 121.223 0.144 0.000 2.575 61 L HA 0.077 4.417 4.340 0.000 0.000 0.228 61 L C 2.681 179.501 176.870 -0.082 0.000 1.075 61 L CA 0.835 55.636 54.840 -0.064 0.000 0.867 61 L CB -0.558 41.341 42.059 -0.267 0.000 1.097 61 L HN 0.337 nan 8.230 nan 0.000 0.485 62 T N -2.407 112.318 114.554 0.285 0.000 2.720 62 T HA -0.168 4.182 4.350 0.000 0.000 0.268 62 T C 1.563 176.413 174.700 0.249 0.000 1.037 62 T CA 1.497 63.852 62.100 0.425 0.000 1.144 62 T CB -0.504 68.695 68.868 0.552 0.000 0.864 62 T HN 0.327 nan 8.240 nan 0.000 0.444 63 N N 2.284 121.069 118.700 0.143 0.000 2.381 63 N HA 0.024 4.764 4.740 0.000 0.000 0.182 63 N C 2.200 177.749 175.510 0.066 0.000 1.025 63 N CA 1.139 54.200 53.050 0.018 0.000 0.888 63 N CB -0.366 38.096 38.487 -0.042 0.000 0.965 63 N HN 0.643 nan 8.380 nan 0.000 0.438 64 A N 1.228 124.079 122.820 0.052 0.000 1.929 64 A HA 0.038 4.358 4.320 0.000 0.000 0.216 64 A C 0.865 178.543 177.584 0.157 0.000 1.176 64 A CA 0.631 52.752 52.037 0.140 0.000 0.628 64 A CB -0.334 18.611 19.000 -0.091 0.000 0.816 64 A HN 0.036 nan 8.150 nan 0.000 0.444 70 R N 1.629 122.018 120.500 -0.186 0.000 2.377 70 R HA 0.030 4.370 4.340 0.000 0.000 0.207 70 R C 1.330 177.322 176.300 -0.514 0.000 1.075 70 R CA 0.902 56.590 56.100 -0.687 0.000 1.035 70 R CB -0.458 28.686 30.300 -1.925 0.000 0.857 70 R HN 0.616 nan 8.270 nan 0.000 0.475 71 A N 0.311 122.964 122.820 -0.279 0.000 2.015 71 A HA -0.071 4.249 4.320 0.000 0.000 0.219 71 A C 0.656 177.992 177.584 -0.414 0.000 1.163 71 A CA 0.594 52.437 52.037 -0.323 0.000 0.646 71 A CB -0.238 18.356 19.000 -0.676 0.000 0.806 71 A HN 0.131 nan 8.150 nan 0.000 0.448 72 F N 1.510 121.369 119.950 -0.151 0.000 2.626 72 F HA 0.336 4.863 4.527 0.000 0.000 0.353 72 F C 0.192 175.930 175.800 -0.103 0.000 1.230 72 F CA 0.391 58.339 58.000 -0.088 0.000 1.298 72 F CB -0.083 38.892 39.000 -0.043 0.000 1.670 72 F HN -0.165 nan 8.300 nan 0.000 0.633 73 T N 1.140 115.722 114.554 0.047 0.000 2.971 73 T HA 0.210 4.560 4.350 0.000 0.000 0.304 73 T C -0.660 174.113 174.700 0.123 0.000 1.038 73 T CA -1.066 61.050 62.100 0.026 0.000 1.007 73 T CB 1.939 70.815 68.868 0.013 0.000 1.055 73 T HN 0.269 nan 8.240 nan 0.000 0.451 74 K N 2.952 123.381 120.400 0.048 0.000 2.258 74 K HA 0.378 4.698 4.320 0.000 0.000 0.284 74 K C -1.383 175.249 176.600 0.053 0.000 1.051 74 K CA -0.367 55.986 56.287 0.110 0.000 0.923 74 K CB 0.475 33.018 32.500 0.071 0.000 1.046 74 K HN 0.543 nan 8.250 nan 0.000 0.474 75 Y N 4.770 125.132 120.300 0.105 0.000 2.352 75 Y HA 0.283 4.833 4.550 0.000 0.000 0.339 75 Y C -1.950 174.012 175.900 0.104 0.000 0.992 75 Y CA -2.455 55.711 58.100 0.111 0.000 1.100 75 Y CB 1.471 40.003 38.460 0.121 0.000 1.192 75 Y HN 0.656 nan 8.280 nan 0.000 0.458 76 P HA -0.082 nan 4.420 nan 0.000 0.264 76 P C -0.182 177.199 177.300 0.137 0.000 1.183 76 P CA 0.628 63.809 63.100 0.135 0.000 0.763 76 P CB 0.459 32.233 31.700 0.123 0.000 0.807 77 D N 0.666 121.123 120.400 0.096 0.000 3.070 77 D HA -0.205 4.435 4.640 0.000 0.000 0.220 77 D C -0.267 176.083 176.300 0.084 0.000 1.176 77 D CA 1.317 55.359 54.000 0.070 0.000 0.924 77 D CB -1.277 39.547 40.800 0.041 0.000 1.124 77 D HN 0.558 nan 8.370 nan 0.000 0.411 78 D N -1.123 119.363 120.400 0.144 0.000 2.772 78 D HA -0.227 4.413 4.640 0.000 0.000 0.233 78 D C 0.865 177.240 176.300 0.126 0.000 1.143 78 D CA 1.189 55.293 54.000 0.174 0.000 0.700 78 D CB -1.937 38.923 40.800 0.101 0.000 1.076 78 D HN 0.657 nan 8.370 nan 0.000 0.430 79 I N -3.093 117.547 120.570 0.116 0.000 2.938 79 I HA 0.341 4.511 4.170 0.000 0.000 0.285 79 I C -1.910 174.185 176.117 -0.037 0.000 1.182 79 I CA -1.447 59.872 61.300 0.032 0.000 1.388 79 I CB -0.170 37.838 38.000 0.012 0.000 1.390 79 I HN -0.300 nan 8.210 nan 0.000 0.600 80 P HA 0.156 nan 4.420 nan 0.000 0.266 80 P C -1.568 175.585 177.300 -0.245 0.000 1.195 80 P CA -0.012 63.023 63.100 -0.108 0.000 0.768 80 P CB 0.169 31.822 31.700 -0.077 0.000 0.838 81 N N -0.197 118.318 118.700 -0.309 0.000 2.416 81 N HA 0.182 4.922 4.740 0.000 0.000 0.276 81 N C 0.249 175.602 175.510 -0.262 0.000 1.261 81 N CA -0.942 51.832 53.050 -0.459 0.000 0.790 81 N CB 0.349 38.127 38.487 -1.183 0.000 1.554 81 N HN 0.181 nan 8.380 nan 0.000 0.481 82 Y N 0.532 120.570 120.300 -0.436 0.000 2.102 82 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 82 Y C 0.955 176.522 175.900 -0.556 0.000 1.178 82 Y CA 1.867 59.645 58.100 -0.536 0.000 1.146 82 Y CB -0.196 37.812 38.460 -0.753 0.000 0.968 82 Y HN 0.596 nan 8.280 nan 0.000 0.504 83 F N 0.174 120.045 119.950 -0.132 0.000 2.113 83 F HA -0.144 4.383 4.527 0.000 0.000 0.297 83 F C 2.338 178.085 175.800 -0.089 0.000 1.103 83 F CA 1.733 59.565 58.000 -0.280 0.000 1.248 83 F CB -0.754 38.091 39.000 -0.258 0.000 0.999 83 F HN -0.138 nan 8.300 nan 0.000 0.475 84 K N 0.023 120.510 120.400 0.145 0.000 2.103 84 K HA -0.155 4.165 4.320 0.000 0.000 0.204 84 K C 2.472 179.184 176.600 0.186 0.000 1.052 84 K CA 1.216 57.628 56.287 0.208 0.000 0.945 84 K CB -0.583 31.960 32.500 0.072 0.000 0.722 84 K HN 0.394 nan 8.250 nan 0.000 0.443 85 Q N 1.063 120.860 119.800 -0.005 0.000 2.291 85 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 85 Q C 1.906 177.842 176.000 -0.105 0.000 0.976 85 Q CA 1.988 57.757 55.803 -0.057 0.000 0.875 85 Q CB -0.902 27.758 28.738 -0.129 0.000 0.927 85 Q HN 0.519 nan 8.270 nan 0.000 0.450 86 S N -1.161 114.406 115.700 -0.222 0.000 2.474 86 S HA 0.127 4.597 4.470 0.000 0.000 0.235 86 S C 0.482 174.876 174.600 -0.344 0.000 0.997 86 S CA -0.134 57.851 58.200 -0.358 0.000 0.949 86 S CB -0.422 62.462 63.200 -0.526 0.000 0.766 86 S HN 0.500 nan 8.310 nan 0.000 0.517 87 F N 2.449 122.434 119.950 0.057 0.000 2.370 87 F HA 0.415 4.942 4.527 0.000 0.000 0.324 87 F C -1.045 174.791 175.800 0.060 0.000 1.116 87 F CA -2.240 55.823 58.000 0.105 0.000 1.123 87 F CB 0.581 39.685 39.000 0.174 0.000 1.238 87 F HN -0.081 nan 8.300 nan 0.000 0.536 88 P HA -0.033 nan 4.420 nan 0.000 0.236 88 P C 0.620 178.080 177.300 0.267 0.000 1.177 88 P CA 0.884 64.204 63.100 0.365 0.000 0.773 88 P CB 0.221 32.047 31.700 0.209 0.000 0.878 89 E N 0.498 120.744 120.200 0.076 0.000 2.085 89 E HA 0.059 4.409 4.350 0.000 0.000 0.194 89 E C 1.451 178.010 176.600 -0.068 0.000 0.994 89 E CA 1.615 58.018 56.400 0.006 0.000 0.801 89 E CB -0.794 28.882 29.700 -0.040 0.000 0.743 89 E HN 0.359 nan 8.360 nan 0.000 0.453 90 G N -0.992 107.581 108.800 -0.380 0.000 2.548 90 G HA2 -0.110 3.850 3.960 0.000 0.000 0.208 90 G HA3 -0.110 3.850 3.960 0.000 0.000 0.208 90 G C -0.796 173.963 174.900 -0.235 0.000 1.308 90 G CA -0.363 44.348 45.100 -0.648 0.000 0.924 90 G HN 0.443 nan 8.290 nan 0.000 0.540 91 Y N -2.261 117.902 120.300 -0.228 0.000 2.750 91 Y HA 0.799 5.349 4.550 -0.000 0.000 0.335 91 Y C -0.136 175.811 175.900 0.078 0.000 1.252 91 Y CA -0.231 57.839 58.100 -0.050 0.000 1.064 91 Y CB 0.823 39.284 38.460 0.001 0.000 1.321 91 Y HN 1.915 nan 8.280 nan 0.000 0.451 92 S N 0.857 116.638 115.700 0.135 0.000 2.627 92 S HA 0.841 5.311 4.470 0.000 0.000 0.283 92 S C -1.590 173.166 174.600 0.259 0.000 1.127 92 S CA -0.597 57.593 58.200 -0.017 0.000 0.863 92 S CB 2.297 65.475 63.200 -0.037 0.000 1.121 92 S HN 1.470 nan 8.310 nan 0.000 0.479 93 W N -0.134 121.176 121.300 0.016 0.000 3.167 93 W HA 0.754 5.414 4.660 -0.000 0.000 0.324 93 W C -1.725 174.743 176.519 -0.085 0.000 1.230 93 W CA -0.708 56.620 57.345 -0.028 0.000 1.184 93 W CB 0.889 30.300 29.460 -0.082 0.000 1.414 93 W HN 0.750 nan 8.180 nan 0.000 0.551 94 E N 2.126 122.477 120.200 0.252 0.000 2.256 94 E HA 0.488 4.838 4.350 0.000 0.000 0.268 94 E C -1.152 175.563 176.600 0.192 0.000 0.877 94 E CA -0.931 55.555 56.400 0.144 0.000 0.757 94 E CB 3.521 33.245 29.700 0.041 0.000 1.183 94 E HN 0.403 nan 8.360 nan 0.000 0.418 95 R N 1.346 121.976 120.500 0.217 0.000 2.673 95 R HA 0.495 4.835 4.340 0.000 0.000 0.281 95 R C -1.439 174.883 176.300 0.036 0.000 0.991 95 R CA -0.461 55.712 56.100 0.122 0.000 0.896 95 R CB 1.762 32.183 30.300 0.202 0.000 1.201 95 R HN 0.617 nan 8.270 nan 0.000 0.457 96 T N 1.387 115.924 114.554 -0.029 0.000 2.824 96 T HA 0.538 4.888 4.350 0.000 0.000 0.282 96 T C -0.244 174.369 174.700 -0.145 0.000 0.993 96 T CA -0.852 61.217 62.100 -0.051 0.000 0.967 96 T CB 1.283 70.136 68.868 -0.025 0.000 0.960 96 T HN 0.452 nan 8.240 nan 0.000 0.441 97 M N 2.922 122.427 119.600 -0.159 0.000 2.134 97 M HA 0.362 4.842 4.480 0.000 0.000 0.310 97 M C -0.588 175.696 176.300 -0.027 0.000 0.966 97 M CA -0.456 54.652 55.300 -0.319 0.000 0.922 97 M CB 2.203 34.510 32.600 -0.488 0.000 1.537 97 M HN 0.630 nan 8.290 nan 0.000 0.424 98 T N 3.882 118.407 114.554 -0.050 0.000 2.770 98 T HA 0.523 4.873 4.350 0.000 0.000 0.297 98 T C -0.464 174.286 174.700 0.083 0.000 0.997 98 T CA -0.267 61.876 62.100 0.072 0.000 0.949 98 T CB 0.113 68.999 68.868 0.031 0.000 0.941 98 T HN 0.282 nan 8.240 nan 0.000 0.457 99 F N 1.339 121.317 119.950 0.046 0.000 2.371 99 F HA 0.262 4.789 4.527 -0.000 0.000 0.329 99 F C 2.014 177.858 175.800 0.074 0.000 1.107 99 F CA -0.716 57.375 58.000 0.152 0.000 1.137 99 F CB 0.801 39.964 39.000 0.272 0.000 1.214 99 F HN 0.611 nan 8.300 nan 0.000 0.536 100 E N 1.475 121.754 120.200 0.133 0.000 2.086 100 E HA -0.301 4.049 4.350 0.000 0.000 0.205 100 E C 1.133 177.747 176.600 0.023 0.000 1.027 100 E CA 1.904 58.242 56.400 -0.103 0.000 0.830 100 E CB -0.137 29.183 29.700 -0.633 0.000 0.751 100 E HN 0.858 nan 8.360 nan 0.000 0.456 101 D N -1.236 119.273 120.400 0.182 0.000 2.889 101 D HA 0.361 5.001 4.640 0.000 0.000 0.243 101 D C 0.772 177.124 176.300 0.086 0.000 1.270 101 D CA 0.917 55.011 54.000 0.157 0.000 0.838 101 D CB -0.772 40.169 40.800 0.235 0.000 1.040 101 D HN 0.323 nan 8.370 nan 0.000 0.480 102 K N -1.462 118.968 120.400 0.050 0.000 3.610 102 K HA -0.056 4.264 4.320 0.000 0.000 0.283 102 K C 1.379 177.879 176.600 -0.167 0.000 1.210 102 K CA 1.427 57.694 56.287 -0.033 0.000 1.026 102 K CB -2.464 30.015 32.500 -0.036 0.000 1.295 102 K HN 1.868 nan 8.250 nan 0.000 0.468 103 G N -0.463 108.158 108.800 -0.298 0.000 2.527 103 G HA2 0.576 4.536 3.960 0.000 0.000 0.248 103 G HA3 0.576 4.536 3.960 0.000 0.000 0.248 103 G C 0.076 174.599 174.900 -0.628 0.000 1.231 103 G CA 0.388 44.913 45.100 -0.960 0.000 0.838 103 G HN 1.525 nan 8.290 nan 0.000 0.570 104 I N 0.541 120.698 120.570 -0.687 0.000 2.802 104 I HA 0.599 4.769 4.170 0.000 0.000 0.298 104 I C -1.156 174.879 176.117 -0.137 0.000 1.176 104 I CA -0.744 60.442 61.300 -0.190 0.000 1.025 104 I CB 2.502 40.429 38.000 -0.122 0.000 1.243 104 I HN 0.362 nan 8.210 nan 0.000 0.424 105 V N 5.419 125.385 119.914 0.087 0.000 2.588 105 V HA 0.583 4.703 4.120 0.000 0.000 0.304 105 V C -0.529 175.589 176.094 0.041 0.000 1.042 105 V CA -0.704 61.655 62.300 0.097 0.000 0.877 105 V CB 1.896 33.858 31.823 0.232 0.000 0.996 105 V HN 0.608 nan 8.190 nan 0.000 0.425 106 K N 2.676 123.086 120.400 0.017 0.000 2.292 106 K HA 0.841 5.161 4.320 0.000 0.000 0.257 106 K C -0.982 175.627 176.600 0.016 0.000 0.940 106 K CA -0.562 55.730 56.287 0.008 0.000 0.811 106 K CB 2.016 34.509 32.500 -0.012 0.000 1.120 106 K HN 0.726 nan 8.250 nan 0.000 0.428 107 V N 2.642 122.578 119.914 0.037 0.000 3.012 107 V HA 0.780 4.900 4.120 0.000 0.000 0.307 107 V C -1.759 174.300 176.094 -0.059 0.000 1.166 107 V CA -0.738 61.569 62.300 0.012 0.000 0.974 107 V CB 1.965 33.827 31.823 0.064 0.000 1.040 107 V HN 0.939 nan 8.190 nan 0.000 0.428 108 K N 3.086 123.360 120.400 -0.211 0.000 2.426 108 K HA 0.860 5.180 4.320 0.000 0.000 0.251 108 K C -1.371 174.860 176.600 -0.615 0.000 0.941 108 K CA -0.539 55.523 56.287 -0.376 0.000 0.808 108 K CB 2.239 34.629 32.500 -0.184 0.000 1.265 108 K HN 0.715 nan 8.250 nan 0.000 0.432 109 S N 0.870 115.974 115.700 -0.994 0.000 2.540 109 S HA 0.269 4.739 4.470 0.000 0.000 0.275 109 S C -2.039 172.181 174.600 -0.633 0.000 1.123 109 S CA -0.695 56.963 58.200 -0.904 0.000 0.907 109 S CB 1.633 63.965 63.200 -1.446 0.000 1.081 109 S HN 0.772 nan 8.310 nan 0.000 0.476 110 D N 2.957 123.167 120.400 -0.316 0.000 2.308 110 D HA 0.524 5.164 4.640 0.000 0.000 0.242 110 D C -0.709 175.526 176.300 -0.109 0.000 1.059 110 D CA -0.436 53.451 54.000 -0.188 0.000 0.830 110 D CB 0.757 41.518 40.800 -0.066 0.000 1.161 110 D HN 0.489 nan 8.370 nan 0.000 0.494 111 I N 3.556 124.028 120.570 -0.164 0.000 2.389 111 I HA 0.326 4.496 4.170 0.000 0.000 0.288 111 I C 0.044 176.279 176.117 0.197 0.000 0.999 111 I CA -0.636 60.675 61.300 0.019 0.000 1.129 111 I CB 1.316 39.148 38.000 -0.281 0.000 1.288 111 I HN 0.407 nan 8.210 nan 0.000 0.444 112 S N 6.502 122.416 115.700 0.356 0.000 2.745 112 S HA 0.799 5.269 4.470 0.000 0.000 0.306 112 S C -0.652 174.247 174.600 0.498 0.000 1.137 112 S CA -0.864 57.565 58.200 0.383 0.000 0.900 112 S CB 2.935 66.264 63.200 0.215 0.000 1.176 112 S HN 0.649 nan 8.310 nan 0.000 0.520 113 M N 0.874 120.704 119.600 0.383 0.000 2.530 113 M HA 0.560 5.040 4.480 0.000 0.000 0.307 113 M C -1.761 174.600 176.300 0.103 0.000 1.161 113 M CA -0.226 55.203 55.300 0.214 0.000 0.903 113 M CB 2.095 34.807 32.600 0.187 0.000 1.711 113 M HN 1.000 nan 8.290 nan 0.000 0.451 114 E N 3.630 123.839 120.200 0.016 0.000 2.302 114 E HA 0.276 4.626 4.350 0.000 0.000 0.263 114 E C -0.704 175.875 176.600 -0.036 0.000 0.897 114 E CA -0.172 56.234 56.400 0.010 0.000 0.809 114 E CB 1.166 30.879 29.700 0.021 0.000 1.270 114 E HN 0.899 nan 8.360 nan 0.000 0.410 115 E N 1.881 122.061 120.200 -0.032 0.000 3.333 115 E HA -0.281 4.069 4.350 0.000 0.000 0.342 115 E C -0.227 176.309 176.600 -0.106 0.000 1.501 115 E CA 1.762 58.133 56.400 -0.049 0.000 1.770 115 E CB -0.691 28.989 29.700 -0.033 0.000 1.817 115 E HN 0.821 nan 8.360 nan 0.000 0.485 116 D N 1.197 121.534 120.400 -0.104 0.000 2.519 116 D HA 0.165 4.805 4.640 0.000 0.000 0.238 116 D C -0.568 175.614 176.300 -0.197 0.000 1.192 116 D CA 0.134 54.043 54.000 -0.152 0.000 0.835 116 D CB 0.108 40.858 40.800 -0.084 0.000 0.975 116 D HN 0.138 nan 8.370 nan 0.000 0.490 117 S N -0.361 115.203 115.700 -0.228 0.000 2.549 117 S HA 0.527 4.997 4.470 0.000 0.000 0.280 117 S C -0.899 173.560 174.600 -0.236 0.000 1.109 117 S CA -0.767 57.320 58.200 -0.188 0.000 0.905 117 S CB 1.151 64.313 63.200 -0.063 0.000 1.081 117 S HN 0.065 nan 8.310 nan 0.000 0.477 118 F N 1.629 121.597 119.950 0.030 0.000 2.399 118 F HA 0.616 5.143 4.527 -0.000 0.000 0.334 118 F C 0.168 175.971 175.800 0.004 0.000 1.097 118 F CA -0.870 57.181 58.000 0.086 0.000 1.076 118 F CB 0.807 39.954 39.000 0.244 0.000 1.162 118 F HN 0.311 nan 8.300 nan 0.000 0.495 119 I N 3.565 124.316 120.570 0.301 0.000 2.466 119 I HA 0.310 4.480 4.170 0.000 0.000 0.289 119 I C -1.359 174.947 176.117 0.314 0.000 1.026 119 I CA -0.879 60.503 61.300 0.137 0.000 1.078 119 I CB 1.509 39.586 38.000 0.128 0.000 1.249 119 I HN 0.319 nan 8.210 nan 0.000 0.429 120 Y N 2.366 122.750 120.300 0.140 0.000 2.393 120 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 120 Y C 0.076 175.996 175.900 0.034 0.000 0.988 120 Y CA -1.690 56.460 58.100 0.084 0.000 1.078 120 Y CB 1.617 40.150 38.460 0.122 0.000 1.203 120 Y HN 0.294 nan 8.280 nan 0.000 0.453 121 E N 3.765 124.046 120.200 0.135 0.000 2.145 121 E HA 0.616 4.966 4.350 0.000 0.000 0.262 121 E C -0.802 175.755 176.600 -0.072 0.000 0.883 121 E CA -0.517 55.896 56.400 0.022 0.000 0.748 121 E CB 1.625 31.351 29.700 0.043 0.000 1.140 121 E HN 0.589 nan 8.360 nan 0.000 0.417 122 I N 2.324 122.801 120.570 -0.155 0.000 2.530 122 I HA 0.473 4.643 4.170 0.000 0.000 0.297 122 I C 0.070 175.927 176.117 -0.434 0.000 1.011 122 I CA -0.928 60.242 61.300 -0.218 0.000 1.107 122 I CB 1.711 39.661 38.000 -0.082 0.000 1.285 122 I HN 0.491 nan 8.210 nan 0.000 0.436 123 H N 6.221 125.209 119.070 -0.138 0.000 2.609 123 H HA 0.586 5.142 4.556 0.000 0.000 0.344 123 H C -1.285 173.970 175.328 -0.121 0.000 1.040 123 H CA -0.632 55.343 56.048 -0.121 0.000 1.216 123 H CB 3.000 32.691 29.762 -0.117 0.000 1.529 123 H HN 0.421 nan 8.280 nan 0.000 0.519 124 L N 2.952 124.154 121.223 -0.034 0.000 2.431 124 L HA 0.493 4.833 4.340 0.000 0.000 0.266 124 L C -1.274 175.570 176.870 -0.042 0.000 0.978 124 L CA -0.823 54.000 54.840 -0.028 0.000 0.822 124 L CB 2.014 44.070 42.059 -0.006 0.000 1.310 124 L HN 0.392 nan 8.230 nan 0.000 0.409 125 K N 3.105 123.494 120.400 -0.019 0.000 2.507 125 K HA 0.759 5.079 4.320 0.000 0.000 0.252 125 K C -0.937 175.659 176.600 -0.007 0.000 0.943 125 K CA -0.262 56.009 56.287 -0.027 0.000 0.808 125 K CB 2.033 34.512 32.500 -0.035 0.000 1.142 125 K HN 0.674 nan 8.250 nan 0.000 0.426 126 G N 3.203 112.004 108.800 0.002 0.000 2.452 126 G HA2 0.628 4.588 3.960 0.000 0.000 0.324 126 G HA3 0.628 4.588 3.960 0.000 0.000 0.324 126 G C -1.376 173.527 174.900 0.006 0.000 1.214 126 G CA -0.588 44.543 45.100 0.052 0.000 0.947 126 G HN 0.697 nan 8.290 nan 0.000 0.478 127 E N 0.623 120.743 120.200 -0.133 0.000 2.412 127 E HA 0.391 4.741 4.350 0.000 0.000 0.279 127 E C -0.457 175.952 176.600 -0.318 0.000 0.984 127 E CA -1.081 55.233 56.400 -0.143 0.000 0.788 127 E CB 1.325 30.966 29.700 -0.097 0.000 1.277 127 E HN 0.283 nan 8.360 nan 0.000 0.455 128 N N -0.531 118.058 118.700 -0.187 0.000 2.782 128 N HA -0.162 4.578 4.740 0.000 0.000 0.251 128 N C -1.187 174.164 175.510 -0.266 0.000 1.101 128 N CA 0.911 53.840 53.050 -0.202 0.000 0.764 128 N CB -1.721 36.640 38.487 -0.211 0.000 1.122 128 N HN 0.421 nan 8.380 nan 0.000 0.561 129 F N 1.310 121.182 119.950 -0.131 0.000 2.443 129 F HA 0.286 4.813 4.527 0.000 0.000 0.353 129 F C -1.379 174.368 175.800 -0.090 0.000 1.101 129 F CA -1.699 56.210 58.000 -0.152 0.000 1.226 129 F CB 0.293 39.158 39.000 -0.225 0.000 1.140 129 F HN -0.185 nan 8.300 nan 0.000 0.557 130 P HA 0.048 nan 4.420 nan 0.000 0.267 130 P C -2.048 175.287 177.300 0.058 0.000 1.205 130 P CA -0.848 62.291 63.100 0.065 0.000 0.765 130 P CB 0.408 32.148 31.700 0.066 0.000 0.828 131 P HA -0.164 nan 4.420 nan 0.000 0.216 131 P C 0.307 177.611 177.300 0.006 0.000 1.150 131 P CA 1.618 64.731 63.100 0.022 0.000 0.843 131 P CB -0.056 31.655 31.700 0.018 0.000 0.787 132 N N -1.397 117.308 118.700 0.008 0.000 2.273 132 N HA 0.201 4.941 4.740 0.000 0.000 0.231 132 N C 0.725 176.231 175.510 -0.007 0.000 1.134 132 N CA -0.188 52.860 53.050 -0.003 0.000 0.856 132 N CB 0.165 38.653 38.487 0.001 0.000 1.068 132 N HN 0.057 nan 8.380 nan 0.000 0.510 133 G N 0.785 109.582 108.800 -0.005 0.000 2.580 133 G HA2 0.146 4.106 3.960 0.000 0.000 0.278 133 G HA3 0.146 4.106 3.960 0.000 0.000 0.278 133 G C -1.284 173.568 174.900 -0.081 0.000 1.212 133 G CA -0.991 44.099 45.100 -0.017 0.000 0.939 133 G HN -0.055 nan 8.290 nan 0.000 0.513 134 P HA -0.097 nan 4.420 nan 0.000 0.220 134 P C 1.896 179.063 177.300 -0.222 0.000 1.148 134 P CA 0.622 63.621 63.100 -0.169 0.000 0.803 134 P CB 0.159 31.740 31.700 -0.199 0.000 0.782 135 V N 0.154 119.897 119.914 -0.285 0.000 2.244 135 V HA -0.196 3.924 4.120 0.000 0.000 0.244 135 V C 2.675 178.580 176.094 -0.315 0.000 1.042 135 V CA 1.788 63.850 62.300 -0.396 0.000 1.006 135 V CB -1.109 30.247 31.823 -0.778 0.000 0.641 135 V HN 0.015 nan 8.190 nan 0.000 0.446 136 M N -0.553 118.897 119.600 -0.250 0.000 2.374 136 M HA -0.063 4.417 4.480 0.000 0.000 0.264 136 M C 1.872 178.106 176.300 -0.111 0.000 1.067 136 M CA 1.286 56.502 55.300 -0.141 0.000 1.103 136 M CB -0.999 31.558 32.600 -0.071 0.000 1.402 136 M HN 0.342 nan 8.290 nan 0.000 0.444 137 Q N 0.620 120.349 119.800 -0.117 0.000 2.360 137 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 137 Q C -0.081 175.845 176.000 -0.123 0.000 0.915 137 Q CA 0.054 55.797 55.803 -0.099 0.000 0.943 137 Q CB 0.225 28.919 28.738 -0.074 0.000 1.064 137 Q HN 0.477 nan 8.270 nan 0.000 0.511 138 K N 0.955 121.255 120.400 -0.166 0.000 3.244 138 K HA -0.148 4.172 4.320 0.000 0.000 0.270 138 K C -0.001 176.502 176.600 -0.162 0.000 1.016 138 K CA 0.337 56.504 56.287 -0.200 0.000 0.754 138 K CB -0.739 31.633 32.500 -0.214 0.000 1.326 138 K HN 0.051 nan 8.250 nan 0.000 0.465 139 K N 0.251 120.559 120.400 -0.152 0.000 2.440 139 K HA 0.032 4.352 4.320 0.000 0.000 0.206 139 K C 0.719 177.239 176.600 -0.132 0.000 1.025 139 K CA 0.293 56.508 56.287 -0.120 0.000 1.135 139 K CB 0.798 33.241 32.500 -0.094 0.000 0.856 139 K HN 0.522 nan 8.250 nan 0.000 0.502 140 T N -2.272 112.180 114.554 -0.171 0.000 2.922 140 T HA 0.433 4.783 4.350 0.000 0.000 0.285 140 T C 1.291 175.904 174.700 -0.146 0.000 1.005 140 T CA -0.667 61.321 62.100 -0.186 0.000 1.061 140 T CB 1.405 70.115 68.868 -0.263 0.000 1.007 140 T HN -0.029 nan 8.240 nan 0.000 0.502 141 L N 0.788 121.936 121.223 -0.124 0.000 2.362 141 L HA 0.409 4.749 4.340 0.000 0.000 0.204 141 L C 0.973 177.816 176.870 -0.045 0.000 1.060 141 L CA 0.219 55.022 54.840 -0.062 0.000 0.827 141 L CB -0.043 41.992 42.059 -0.040 0.000 1.027 141 L HN 0.893 nan 8.230 nan 0.000 0.474 142 K N -2.214 118.132 120.400 -0.091 0.000 2.999 142 K HA 0.108 4.428 4.320 0.000 0.000 0.295 142 K C -2.125 174.414 176.600 -0.102 0.000 1.082 142 K CA -0.873 55.385 56.287 -0.047 0.000 0.816 142 K CB 0.225 32.777 32.500 0.087 0.000 1.492 142 K HN -0.219 nan 8.250 nan 0.000 0.362 143 W N 1.673 123.018 121.300 0.075 0.000 2.316 143 W HA 0.291 4.951 4.660 0.000 0.000 0.321 143 W C 0.516 177.122 176.519 0.146 0.000 1.203 143 W CA -0.266 57.104 57.345 0.041 0.000 1.214 143 W CB 1.012 30.462 29.460 -0.017 0.000 1.169 143 W HN 0.317 nan 8.180 nan 0.000 0.561 144 E N 2.715 123.203 120.200 0.479 0.000 2.369 144 E HA 0.179 4.529 4.350 0.000 0.000 0.255 144 E C -2.001 174.812 176.600 0.356 0.000 1.172 144 E CA -1.509 55.104 56.400 0.355 0.000 0.932 144 E CB -0.260 29.618 29.700 0.296 0.000 1.040 144 E HN -0.028 nan 8.360 nan 0.000 0.454 145 P HA -0.008 nan 4.420 nan 0.000 0.270 145 P C -0.577 176.739 177.300 0.026 0.000 1.223 145 P CA 0.264 63.438 63.100 0.124 0.000 0.785 145 P CB 0.622 32.368 31.700 0.077 0.000 0.923 146 S N -0.444 115.201 115.700 -0.093 0.000 2.685 146 S HA 0.737 5.207 4.470 0.000 0.000 0.282 146 S C -1.040 173.466 174.600 -0.158 0.000 1.159 146 S CA -0.608 57.410 58.200 -0.303 0.000 0.833 146 S CB 1.325 63.952 63.200 -0.955 0.000 1.151 146 S HN 0.234 nan 8.310 nan 0.000 0.485 147 T N 1.286 115.738 114.554 -0.170 0.000 2.847 147 T HA 0.481 4.831 4.350 0.000 0.000 0.291 147 T C -1.129 173.544 174.700 -0.045 0.000 0.998 147 T CA -0.426 61.635 62.100 -0.066 0.000 0.967 147 T CB 1.254 70.087 68.868 -0.059 0.000 0.954 147 T HN 0.726 nan 8.240 nan 0.000 0.441 148 E N 3.275 123.487 120.200 0.020 0.000 2.197 148 E HA 0.459 4.809 4.350 0.000 0.000 0.281 148 E C -0.928 175.691 176.600 0.031 0.000 0.995 148 E CA -0.756 55.646 56.400 0.004 0.000 0.808 148 E CB 0.601 30.338 29.700 0.061 0.000 1.093 148 E HN 0.396 nan 8.360 nan 0.000 0.394 149 I N 5.409 126.008 120.570 0.050 0.000 2.304 149 I HA 0.209 4.379 4.170 0.000 0.000 0.291 149 I C -0.421 175.685 176.117 -0.018 0.000 1.018 149 I CA -0.110 61.205 61.300 0.025 0.000 1.260 149 I CB 0.864 38.937 38.000 0.123 0.000 1.390 149 I HN 0.428 nan 8.210 nan 0.000 0.475 150 L N 8.010 129.085 121.223 -0.247 0.000 2.317 150 L HA 0.633 4.973 4.340 0.000 0.000 0.281 150 L C -0.937 175.822 176.870 -0.185 0.000 1.024 150 L CA -0.874 53.772 54.840 -0.324 0.000 0.810 150 L CB 1.140 42.831 42.059 -0.613 0.000 1.240 150 L HN 0.617 nan 8.230 nan 0.000 0.427 151 Y N 0.389 120.569 120.300 -0.201 0.000 2.641 151 Y HA 0.558 5.108 4.550 -0.000 0.000 0.333 151 Y C -1.170 174.666 175.900 -0.107 0.000 1.174 151 Y CA -1.376 56.655 58.100 -0.114 0.000 1.057 151 Y CB 0.774 39.193 38.460 -0.067 0.000 1.322 151 Y HN 0.094 nan 8.280 nan 0.000 0.457 152 V N 3.298 123.216 119.914 0.006 0.000 2.530 152 V HA 0.497 4.617 4.120 0.000 0.000 0.282 152 V C -0.131 175.990 176.094 0.045 0.000 1.048 152 V CA -0.202 62.058 62.300 -0.066 0.000 0.997 152 V CB 1.082 32.893 31.823 -0.020 0.000 0.987 152 V HN 0.790 nan 8.190 nan 0.000 0.477 153 R N 3.345 123.825 120.500 -0.033 0.000 2.538 153 R HA 0.376 4.716 4.340 0.000 0.000 0.292 153 R C -0.860 175.446 176.300 0.010 0.000 1.008 153 R CA -0.488 55.635 56.100 0.039 0.000 0.896 153 R CB 1.026 31.365 30.300 0.065 0.000 1.187 153 R HN 0.749 nan 8.270 nan 0.000 0.440 154 D N 3.554 123.970 120.400 0.027 0.000 2.708 154 D HA -0.175 4.465 4.640 0.000 0.000 0.236 154 D C 0.723 177.034 176.300 0.019 0.000 1.146 154 D CA 2.099 56.112 54.000 0.021 0.000 0.662 154 D CB -1.071 39.741 40.800 0.020 0.000 1.059 154 D HN 1.072 nan 8.370 nan 0.000 0.428 155 G N -2.337 106.474 108.800 0.018 0.000 2.168 155 G HA2 -0.181 3.779 3.960 0.000 0.000 0.263 155 G HA3 -0.181 3.779 3.960 0.000 0.000 0.263 155 G C 0.474 175.395 174.900 0.035 0.000 0.977 155 G CA 1.224 46.340 45.100 0.027 0.000 0.659 155 G HN 1.363 nan 8.290 nan 0.000 0.533 156 V N -3.354 116.557 119.914 -0.005 0.000 3.158 156 V HA 0.917 5.037 4.120 0.000 0.000 0.311 156 V C -0.072 175.903 176.094 -0.199 0.000 1.181 156 V CA -1.578 60.709 62.300 -0.023 0.000 1.054 156 V CB 2.041 33.891 31.823 0.046 0.000 1.085 156 V HN 0.704 nan 8.190 nan 0.000 0.446 157 L N 1.522 122.537 121.223 -0.348 0.000 2.295 157 L HA 0.769 5.109 4.340 0.000 0.000 0.285 157 L C -0.360 176.392 176.870 -0.196 0.000 1.035 157 L CA 0.043 54.601 54.840 -0.470 0.000 0.806 157 L CB 1.357 42.837 42.059 -0.965 0.000 1.214 157 L HN 0.668 nan 8.230 nan 0.000 0.426 158 V N 3.626 123.300 119.914 -0.400 0.000 2.667 158 V HA 0.851 4.972 4.120 0.000 0.000 0.308 158 V C 0.359 176.229 176.094 -0.372 0.000 1.048 158 V CA -0.464 61.592 62.300 -0.407 0.000 0.928 158 V CB 1.635 32.994 31.823 -0.774 0.000 1.004 158 V HN 0.889 nan 8.190 nan 0.000 0.444 159 G N 1.566 110.321 108.800 -0.074 0.000 2.683 159 G HA2 0.637 4.597 3.960 0.000 0.000 0.299 159 G HA3 0.637 4.597 3.960 0.000 0.000 0.299 159 G C -1.548 173.378 174.900 0.043 0.000 1.432 159 G CA -0.391 44.728 45.100 0.031 0.000 0.978 159 G HN 0.549 nan 8.290 nan 0.000 0.513 160 D N 1.194 121.647 120.400 0.088 0.000 2.248 160 D HA 0.610 5.250 4.640 0.000 0.000 0.246 160 D C -0.121 176.203 176.300 0.040 0.000 1.027 160 D CA 0.005 54.066 54.000 0.103 0.000 0.853 160 D CB 2.442 43.342 40.800 0.166 0.000 1.243 160 D HN 0.293 nan 8.370 nan 0.000 0.462 161 I N 0.337 120.921 120.570 0.023 0.000 2.571 161 I HA 0.129 4.299 4.170 0.000 0.000 0.289 161 I C -0.231 175.882 176.117 -0.006 0.000 1.115 161 I CA -0.875 60.371 61.300 -0.090 0.000 1.045 161 I CB 2.163 39.940 38.000 -0.372 0.000 1.238 161 I HN -0.184 nan 8.210 nan 0.000 0.424 162 K N 4.037 124.422 120.400 -0.025 0.000 2.231 162 K HA 0.298 4.618 4.320 0.000 0.000 0.255 162 K C -0.329 176.297 176.600 0.042 0.000 1.108 162 K CA -0.445 55.862 56.287 0.032 0.000 0.997 162 K CB -0.372 32.133 32.500 0.010 0.000 1.549 162 K HN 0.369 nan 8.250 nan 0.000 0.419 163 H N 1.424 120.511 119.070 0.029 0.000 2.523 163 H HA 0.610 5.166 4.556 -0.000 0.000 0.345 163 H C -0.239 175.201 175.328 0.186 0.000 1.261 163 H CA -0.639 55.439 56.048 0.050 0.000 1.343 163 H CB 1.120 30.838 29.762 -0.073 0.000 1.650 163 H HN 0.399 nan 8.280 nan 0.000 0.591 164 K N 1.567 122.346 120.400 0.632 0.000 2.543 164 K HA 0.328 4.648 4.320 0.000 0.000 0.255 164 K C -1.134 175.683 176.600 0.363 0.000 0.934 164 K CA -0.589 55.931 56.287 0.388 0.000 0.810 164 K CB 2.417 35.046 32.500 0.215 0.000 1.315 164 K HN 0.303 nan 8.250 nan 0.000 0.433 165 L N 3.112 124.435 121.223 0.166 0.000 2.307 165 L HA 0.399 4.739 4.340 0.000 0.000 0.282 165 L C -0.579 176.338 176.870 0.078 0.000 1.051 165 L CA -1.059 53.715 54.840 -0.111 0.000 0.804 165 L CB 1.041 42.892 42.059 -0.346 0.000 1.197 165 L HN 0.395 nan 8.230 nan 0.000 0.431 166 L N 4.830 126.056 121.223 0.005 0.000 2.305 166 L HA 0.459 4.799 4.340 0.000 0.000 0.281 166 L C -0.604 176.163 176.870 -0.172 0.000 1.085 166 L CA 0.297 55.044 54.840 -0.155 0.000 0.813 166 L CB 0.685 42.706 42.059 -0.062 0.000 1.157 166 L HN 0.385 nan 8.230 nan 0.000 0.436 167 L N 3.385 124.486 121.223 -0.203 0.000 2.358 167 L HA 0.485 4.825 4.340 0.000 0.000 0.268 167 L C 0.302 177.106 176.870 -0.111 0.000 1.032 167 L CA -0.983 53.777 54.840 -0.134 0.000 0.805 167 L CB 1.017 43.020 42.059 -0.094 0.000 1.253 167 L HN 0.557 nan 8.230 nan 0.000 0.452 168 E N 0.530 120.680 120.200 -0.083 0.000 2.415 168 E HA 0.218 4.568 4.350 0.000 0.000 0.263 168 E C 0.686 177.255 176.600 -0.052 0.000 0.995 168 E CA 1.030 57.396 56.400 -0.058 0.000 0.915 168 E CB 0.502 30.174 29.700 -0.047 0.000 0.951 168 E HN 0.840 nan 8.360 nan 0.000 0.449 169 G N 2.184 110.958 108.800 -0.044 0.000 2.259 169 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 169 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 169 G C 0.886 175.760 174.900 -0.044 0.000 1.001 169 G CA -0.071 45.008 45.100 -0.035 0.000 0.627 169 G HN 1.223 nan 8.290 nan 0.000 0.501 170 G N -0.768 107.985 108.800 -0.079 0.000 2.218 170 G HA2 0.274 4.234 3.960 0.000 0.000 0.216 170 G HA3 0.274 4.234 3.960 0.000 0.000 0.216 170 G C 1.513 176.303 174.900 -0.183 0.000 0.994 170 G CA 0.983 46.019 45.100 -0.107 0.000 0.637 170 G HN 2.060 nan 8.290 nan 0.000 0.505 171 G N -0.705 108.012 108.800 -0.139 0.000 2.653 171 G HA2 0.546 4.506 3.960 0.000 0.000 0.265 171 G HA3 0.546 4.506 3.960 0.000 0.000 0.265 171 G C -0.407 174.319 174.900 -0.289 0.000 1.237 171 G CA 0.071 45.107 45.100 -0.106 0.000 0.946 171 G HN 0.579 nan 8.290 nan 0.000 0.522 172 H N -2.583 116.525 119.070 0.064 0.000 2.865 172 H HA 0.543 5.099 4.556 0.000 0.000 0.372 172 H C -1.165 174.241 175.328 0.131 0.000 1.173 172 H CA -0.540 55.558 56.048 0.084 0.000 1.147 172 H CB 2.283 32.090 29.762 0.075 0.000 1.805 172 H HN 0.634 nan 8.280 nan 0.000 0.553 173 H N 0.503 119.676 119.070 0.171 0.000 2.744 173 H HA 0.413 4.969 4.556 -0.000 0.000 0.339 173 H C -0.667 174.746 175.328 0.141 0.000 1.004 173 H CA -0.756 55.372 56.048 0.133 0.000 1.257 173 H CB 0.730 30.559 29.762 0.113 0.000 1.552 173 H HN 0.479 nan 8.280 nan 0.000 0.522 174 R N 2.722 123.218 120.500 -0.007 0.000 2.594 174 R HA 0.485 4.825 4.340 0.000 0.000 0.272 174 R C -0.890 175.451 176.300 0.068 0.000 1.074 174 R CA -0.439 55.695 56.100 0.056 0.000 1.105 174 R CB 0.965 31.266 30.300 0.003 0.000 1.008 174 R HN 0.270 nan 8.270 nan 0.000 0.472 175 V N 1.934 121.918 119.914 0.117 0.000 2.655 175 V HA 0.130 4.250 4.120 0.000 0.000 0.301 175 V C -0.833 175.361 176.094 0.168 0.000 1.082 175 V CA -0.849 61.444 62.300 -0.011 0.000 0.899 175 V CB 1.929 33.691 31.823 -0.101 0.000 1.014 175 V HN 0.758 nan 8.190 nan 0.000 0.429 176 D N 3.442 123.887 120.400 0.075 0.000 2.274 176 D HA 0.484 5.124 4.640 0.000 0.000 0.239 176 D C -1.346 175.049 176.300 0.158 0.000 1.104 176 D CA -0.189 53.900 54.000 0.148 0.000 0.840 176 D CB 1.256 42.101 40.800 0.075 0.000 1.100 176 D HN 0.233 nan 8.370 nan 0.000 0.477 177 F N 2.287 122.209 119.950 -0.047 0.000 2.422 177 F HA 0.381 4.908 4.527 -0.000 0.000 0.333 177 F C 0.662 176.431 175.800 -0.051 0.000 1.095 177 F CA -0.721 57.237 58.000 -0.070 0.000 1.038 177 F CB 1.557 40.482 39.000 -0.125 0.000 1.156 177 F HN 0.150 nan 8.300 nan 0.000 0.483 178 K N 1.465 121.923 120.400 0.098 0.000 2.541 178 K HA 0.599 4.919 4.320 0.000 0.000 0.250 178 K C -1.606 174.986 176.600 -0.013 0.000 0.950 178 K CA -0.326 55.988 56.287 0.046 0.000 0.805 178 K CB 1.444 33.962 32.500 0.030 0.000 1.166 178 K HN 0.689 nan 8.250 nan 0.000 0.430 179 T N 4.549 119.058 114.554 -0.075 0.000 2.861 179 T HA 0.501 4.851 4.350 0.000 0.000 0.287 179 T C -0.523 174.000 174.700 -0.295 0.000 1.003 179 T CA -0.605 61.347 62.100 -0.245 0.000 0.977 179 T CB 0.809 69.349 68.868 -0.547 0.000 0.996 179 T HN 0.448 nan 8.240 nan 0.000 0.448 180 I N 3.199 123.621 120.570 -0.247 0.000 2.355 180 I HA 0.378 4.548 4.170 0.000 0.000 0.288 180 I C -1.093 174.971 176.117 -0.088 0.000 0.999 180 I CA -0.911 60.313 61.300 -0.125 0.000 1.163 180 I CB 1.012 38.993 38.000 -0.031 0.000 1.316 180 I HN 0.609 nan 8.210 nan 0.000 0.454 181 Y N 5.042 125.430 120.300 0.146 0.000 2.328 181 Y HA 0.544 5.093 4.550 -0.000 0.000 0.337 181 Y C 0.277 176.359 175.900 0.303 0.000 1.008 181 Y CA -0.772 57.530 58.100 0.337 0.000 1.129 181 Y CB 1.358 40.032 38.460 0.357 0.000 1.185 181 Y HN 0.498 nan 8.280 nan 0.000 0.476 182 R N 2.271 123.078 120.500 0.512 0.000 2.435 182 R HA 0.803 5.143 4.340 0.000 0.000 0.308 182 R C -1.152 175.337 176.300 0.315 0.000 0.975 182 R CA -0.575 55.746 56.100 0.367 0.000 0.867 182 R CB 0.760 31.186 30.300 0.211 0.000 1.171 182 R HN 0.737 nan 8.270 nan 0.000 0.470 183 A N 3.584 126.504 122.820 0.167 0.000 2.483 183 A HA 0.171 4.491 4.320 0.000 0.000 0.238 183 A C 0.014 177.577 177.584 -0.035 0.000 1.070 183 A CA -0.282 51.683 52.037 -0.120 0.000 0.770 183 A CB 0.318 18.965 19.000 -0.587 0.000 1.008 183 A HN 0.936 nan 8.150 nan 0.000 0.497 184 K N 0.512 120.877 120.400 -0.058 0.000 2.504 184 K HA 0.076 4.396 4.320 0.000 0.000 0.199 184 K C 0.114 176.682 176.600 -0.054 0.000 1.028 184 K CA 0.446 56.712 56.287 -0.036 0.000 1.164 184 K CB -0.219 32.263 32.500 -0.029 0.000 0.877 184 K HN 0.740 nan 8.250 nan 0.000 0.508 185 K N -1.802 118.546 120.400 -0.087 0.000 2.607 185 K HA 0.426 4.746 4.320 0.000 0.000 0.287 185 K C -1.564 174.980 176.600 -0.092 0.000 0.996 185 K CA -0.939 55.303 56.287 -0.075 0.000 0.876 185 K CB 1.083 33.538 32.500 -0.075 0.000 1.496 185 K HN -0.119 nan 8.250 nan 0.000 0.415 186 A N 1.460 124.243 122.820 -0.061 0.000 2.491 186 A HA 0.441 4.761 4.320 0.000 0.000 0.261 186 A C 0.217 177.750 177.584 -0.085 0.000 1.101 186 A CA 0.076 52.081 52.037 -0.053 0.000 0.772 186 A CB -0.634 18.349 19.000 -0.028 0.000 1.043 186 A HN 0.843 nan 8.150 nan 0.000 0.501 187 V N 0.367 120.217 119.914 -0.106 0.000 3.102 187 V HA 0.594 4.714 4.120 0.000 0.000 0.312 187 V C -0.187 175.879 176.094 -0.047 0.000 1.135 187 V CA -1.499 60.722 62.300 -0.132 0.000 1.022 187 V CB 1.421 33.063 31.823 -0.302 0.000 1.056 187 V HN 0.796 nan 8.190 nan 0.000 0.436 188 K N 1.724 122.101 120.400 -0.038 0.000 2.448 188 K HA 0.406 4.726 4.320 0.000 0.000 0.278 188 K C -0.792 175.846 176.600 0.064 0.000 1.009 188 K CA 0.012 56.300 56.287 0.002 0.000 0.995 188 K CB 0.429 32.917 32.500 -0.019 0.000 0.917 188 K HN 0.556 nan 8.250 nan 0.000 0.481 189 L N 6.076 127.335 121.223 0.061 0.000 2.257 189 L HA 0.319 4.659 4.340 0.000 0.000 0.290 189 L C -1.589 175.303 176.870 0.037 0.000 1.044 189 L CA -2.045 52.834 54.840 0.064 0.000 0.810 189 L CB 0.657 42.741 42.059 0.041 0.000 1.193 189 L HN 0.526 nan 8.230 nan 0.000 0.425 190 P HA 0.218 nan 4.420 nan 0.000 0.276 190 P C -1.004 176.360 177.300 0.107 0.000 1.252 190 P CA -0.599 62.547 63.100 0.078 0.000 0.802 190 P CB 1.080 32.856 31.700 0.128 0.000 1.035 191 D N -0.178 120.304 120.400 0.138 0.000 2.344 191 D HA 0.099 4.739 4.640 0.000 0.000 0.244 191 D C 0.150 176.522 176.300 0.119 0.000 1.134 191 D CA 0.107 54.163 54.000 0.094 0.000 0.930 191 D CB 0.029 40.833 40.800 0.007 0.000 1.175 191 D HN 0.384 nan 8.370 nan 0.000 0.437 192 Y N 0.135 120.485 120.300 0.083 0.000 2.788 192 Y HA 0.210 4.760 4.550 -0.000 0.000 0.341 192 Y C 0.635 176.400 175.900 -0.226 0.000 1.258 192 Y CA -0.012 58.041 58.100 -0.078 0.000 1.503 192 Y CB 0.094 38.477 38.460 -0.128 0.000 1.325 192 Y HN 0.407 nan 8.280 nan 0.000 0.614 193 H N 0.742 119.472 119.070 -0.567 0.000 2.905 193 H HA 0.581 5.137 4.556 -0.000 0.000 0.280 193 H C -2.103 172.595 175.328 -1.051 0.000 1.445 193 H CA -1.747 53.730 56.048 -0.952 0.000 1.165 193 H CB 0.756 29.752 29.762 -1.277 0.000 1.857 193 H HN 0.635 nan 8.280 nan 0.000 0.567 194 F N -0.408 119.433 119.950 -0.181 0.000 2.577 194 F HA 0.585 5.112 4.527 0.000 0.000 0.318 194 F C -0.381 175.290 175.800 -0.214 0.000 1.065 194 F CA -1.092 56.802 58.000 -0.177 0.000 0.929 194 F CB 2.503 41.446 39.000 -0.095 0.000 1.237 194 F HN 0.265 nan 8.300 nan 0.000 0.468 195 V N 1.634 121.506 119.914 -0.069 0.000 2.483 195 V HA 0.323 4.443 4.120 0.000 0.000 0.297 195 V C -1.096 174.832 176.094 -0.276 0.000 1.027 195 V CA -0.847 61.307 62.300 -0.243 0.000 0.855 195 V CB 1.680 33.280 31.823 -0.371 0.000 0.995 195 V HN 0.606 nan 8.190 nan 0.000 0.424 196 D N 3.558 123.801 120.400 -0.263 0.000 2.249 196 D HA 0.398 5.038 4.640 0.000 0.000 0.246 196 D C -0.250 175.867 176.300 -0.304 0.000 1.114 196 D CA -0.036 53.846 54.000 -0.198 0.000 0.854 196 D CB 0.847 41.579 40.800 -0.113 0.000 1.132 196 D HN 0.502 nan 8.370 nan 0.000 0.461 197 H N 1.558 120.548 119.070 -0.132 0.000 2.573 197 H HA 0.521 5.077 4.556 -0.000 0.000 0.351 197 H C -0.139 175.150 175.328 -0.065 0.000 1.163 197 H CA -0.595 55.378 56.048 -0.125 0.000 1.205 197 H CB 2.535 32.182 29.762 -0.192 0.000 1.605 197 H HN 0.218 nan 8.280 nan 0.000 0.525 198 R N 2.583 123.149 120.500 0.111 0.000 2.569 198 R HA 0.301 4.641 4.340 0.000 0.000 0.293 198 R C -1.673 174.705 176.300 0.131 0.000 1.186 198 R CA -0.368 55.808 56.100 0.127 0.000 0.956 198 R CB 1.081 31.454 30.300 0.123 0.000 1.196 198 R HN 0.615 nan 8.270 nan 0.000 0.444 199 I N 2.666 123.338 120.570 0.171 0.000 2.493 199 I HA 0.450 4.620 4.170 0.000 0.000 0.298 199 I C -0.962 175.321 176.117 0.277 0.000 0.998 199 I CA -0.427 60.984 61.300 0.186 0.000 1.137 199 I CB 1.728 39.819 38.000 0.152 0.000 1.310 199 I HN 0.677 nan 8.210 nan 0.000 0.445 200 E N 6.271 126.647 120.200 0.294 0.000 2.356 200 E HA 0.437 4.787 4.350 0.000 0.000 0.275 200 E C -1.262 175.503 176.600 0.276 0.000 0.904 200 E CA -0.711 55.861 56.400 0.286 0.000 0.757 200 E CB 2.810 32.669 29.700 0.266 0.000 1.232 200 E HN 0.485 nan 8.360 nan 0.000 0.442 201 I N 4.054 124.771 120.570 0.245 0.000 2.281 201 I HA 0.064 4.234 4.170 0.000 0.000 0.293 201 I C 1.196 177.409 176.117 0.160 0.000 1.085 201 I CA 0.012 61.443 61.300 0.219 0.000 1.257 201 I CB 0.423 38.568 38.000 0.241 0.000 1.430 201 I HN 0.539 nan 8.210 nan 0.000 0.489 202 L N 5.033 126.332 121.223 0.127 0.000 2.083 202 L HA -0.110 4.230 4.340 0.000 0.000 0.209 202 L C 0.792 177.668 176.870 0.009 0.000 1.083 202 L CA 1.279 56.155 54.840 0.059 0.000 0.752 202 L CB -0.403 41.676 42.059 0.035 0.000 0.899 202 L HN 0.670 nan 8.230 nan 0.000 0.433 203 N N -1.750 116.945 118.700 -0.009 0.000 2.859 203 N HA 0.277 5.017 4.740 0.000 0.000 0.250 203 N C -1.360 174.066 175.510 -0.140 0.000 1.341 203 N CA -0.603 52.378 53.050 -0.114 0.000 0.881 203 N CB 1.276 39.682 38.487 -0.135 0.000 1.516 203 N HN 0.207 nan 8.380 nan 0.000 0.503 204 H N -1.980 116.907 119.070 -0.304 0.000 3.014 204 H HA 0.537 5.093 4.556 0.000 0.000 0.337 204 H C -1.288 173.788 175.328 -0.420 0.000 1.320 204 H CA -0.906 54.855 56.048 -0.477 0.000 1.128 204 H CB 0.791 29.953 29.762 -1.000 0.000 1.862 204 H HN 0.451 nan 8.280 nan 0.000 0.536 205 D N 0.228 120.459 120.400 -0.283 0.000 2.529 205 D HA 0.235 4.875 4.640 0.000 0.000 0.273 205 D C 1.538 177.764 176.300 -0.124 0.000 1.197 205 D CA -0.127 53.745 54.000 -0.214 0.000 1.070 205 D CB 0.300 41.021 40.800 -0.131 0.000 1.134 205 D HN 0.860 nan 8.370 nan 0.000 0.590 206 K N 0.177 120.529 120.400 -0.079 0.000 2.044 206 K HA -0.217 4.103 4.320 0.000 0.000 0.224 206 K C 1.324 177.952 176.600 0.046 0.000 1.056 206 K CA 2.466 58.744 56.287 -0.014 0.000 0.962 206 K CB -1.412 31.078 32.500 -0.016 0.000 0.730 206 K HN 0.699 nan 8.250 nan 0.000 0.453 207 D N -2.012 118.414 120.400 0.044 0.000 2.388 207 D HA 0.224 4.864 4.640 0.000 0.000 0.221 207 D C -0.768 175.651 176.300 0.198 0.000 1.133 207 D CA -0.273 53.789 54.000 0.104 0.000 0.831 207 D CB 0.010 40.829 40.800 0.032 0.000 0.962 207 D HN 0.523 nan 8.370 nan 0.000 0.502 208 Y N -0.189 120.066 120.300 -0.076 0.000 4.272 208 Y HA -0.285 4.265 4.550 0.000 0.000 0.232 208 Y C 1.381 177.217 175.900 -0.107 0.000 1.149 208 Y CA -0.024 57.971 58.100 -0.175 0.000 1.961 208 Y CB -2.165 36.123 38.460 -0.286 0.000 1.611 208 Y HN 0.099 nan 8.280 nan 0.000 0.682 209 N N 0.685 119.407 118.700 0.037 0.000 2.331 209 N HA -0.030 4.710 4.740 0.000 0.000 0.180 209 N C 0.275 175.794 175.510 0.016 0.000 1.019 209 N CA 1.272 54.349 53.050 0.045 0.000 0.881 209 N CB 0.125 38.629 38.487 0.028 0.000 0.972 209 N HN 0.458 nan 8.380 nan 0.000 0.435 210 K N 0.600 120.973 120.400 -0.045 0.000 2.463 210 K HA 0.524 4.844 4.320 0.000 0.000 0.255 210 K C -1.247 175.275 176.600 -0.129 0.000 0.942 210 K CA -0.397 55.850 56.287 -0.067 0.000 0.814 210 K CB 2.909 35.372 32.500 -0.062 0.000 1.122 210 K HN -0.283 nan 8.250 nan 0.000 0.425 211 V N 1.462 121.295 119.914 -0.136 0.000 3.049 211 V HA 0.439 4.559 4.120 0.000 0.000 0.309 211 V C -0.705 175.340 176.094 -0.083 0.000 1.148 211 V CA -0.777 61.419 62.300 -0.173 0.000 0.990 211 V CB 2.573 34.152 31.823 -0.407 0.000 1.039 211 V HN 0.743 nan 8.190 nan 0.000 0.430 212 T N 2.523 117.055 114.554 -0.037 0.000 2.809 212 T HA 0.630 4.980 4.350 0.000 0.000 0.284 212 T C -0.709 174.043 174.700 0.086 0.000 0.992 212 T CA -0.340 61.769 62.100 0.015 0.000 0.957 212 T CB 1.591 70.463 68.868 0.006 0.000 0.942 212 T HN 0.366 nan 8.240 nan 0.000 0.439 213 V N 4.038 124.032 119.914 0.134 0.000 2.581 213 V HA 0.589 4.709 4.120 0.000 0.000 0.303 213 V C -1.119 175.117 176.094 0.236 0.000 1.041 213 V CA -0.836 61.595 62.300 0.218 0.000 0.907 213 V CB 1.593 33.589 31.823 0.289 0.000 0.994 213 V HN 0.848 nan 8.190 nan 0.000 0.442 214 Y N 3.388 123.756 120.300 0.114 0.000 2.477 214 Y HA 0.683 5.233 4.550 0.000 0.000 0.347 214 Y C -0.527 175.431 175.900 0.097 0.000 0.981 214 Y CA -0.623 57.523 58.100 0.077 0.000 1.033 214 Y CB 1.770 40.266 38.460 0.060 0.000 1.245 214 Y HN 0.696 nan 8.280 nan 0.000 0.455 215 E N 3.353 123.137 120.200 -0.693 0.000 2.331 215 E HA 0.527 4.877 4.350 0.000 0.000 0.275 215 E C -1.817 174.374 176.600 -0.682 0.000 0.895 215 E CA -0.688 55.427 56.400 -0.474 0.000 0.753 215 E CB 1.884 31.496 29.700 -0.148 0.000 1.216 215 E HN 0.693 nan 8.360 nan 0.000 0.434 216 S N 1.787 117.265 115.700 -0.370 0.000 2.500 216 S HA 0.885 5.355 4.470 0.000 0.000 0.301 216 S C -0.882 173.644 174.600 -0.123 0.000 1.092 216 S CA -0.648 57.426 58.200 -0.210 0.000 1.030 216 S CB 1.763 64.938 63.200 -0.042 0.000 1.031 216 S HN 0.593 nan 8.310 nan 0.000 0.483 217 A N 2.552 125.293 122.820 -0.130 0.000 2.408 217 A HA 0.745 5.065 4.320 0.000 0.000 0.295 217 A C -1.185 176.281 177.584 -0.197 0.000 1.040 217 A CA -0.721 51.172 52.037 -0.239 0.000 0.707 217 A CB 1.494 20.320 19.000 -0.290 0.000 1.235 217 A HN 1.073 nan 8.150 nan 0.000 0.418 218 V N 1.772 121.547 119.914 -0.231 0.000 2.577 218 V HA 0.704 4.824 4.120 0.000 0.000 0.303 218 V C 0.508 176.456 176.094 -0.243 0.000 1.042 218 V CA -0.372 61.820 62.300 -0.181 0.000 0.872 218 V CB 1.497 33.262 31.823 -0.098 0.000 0.998 218 V HN 1.341 nan 8.190 nan 0.000 0.423 219 A N 5.652 128.262 122.820 -0.350 0.000 2.316 219 A HA 0.943 5.263 4.320 0.000 0.000 0.284 219 A C 0.109 177.579 177.584 -0.191 0.000 1.115 219 A CA -0.488 51.302 52.037 -0.412 0.000 0.812 219 A CB 0.674 19.027 19.000 -1.079 0.000 1.064 219 A HN 1.027 nan 8.150 nan 0.000 0.489 220 R N 0.838 121.301 120.500 -0.063 0.000 2.643 220 R HA 0.591 4.931 4.340 0.000 0.000 0.269 220 R C -1.904 174.478 176.300 0.137 0.000 1.037 220 R CA -0.685 55.462 56.100 0.080 0.000 0.894 220 R CB 0.768 31.116 30.300 0.080 0.000 1.238 220 R HN 0.549 nan 8.270 nan 0.000 0.459 221 Y N 0.000 120.392 120.300 0.153 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.197 58.100 0.161 0.000 1.940 221 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758