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 3bqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYEXXXXXX XXXNVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.174 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.241 0.000 0.988 1 M CB 0.000 32.292 32.600 -0.513 0.000 1.302 2 K N 3.452 123.791 120.400 -0.102 0.000 2.413 2 K HA 0.636 4.956 4.320 0.000 0.000 0.257 2 K C -1.725 174.893 176.600 0.030 0.000 0.946 2 K CA -0.912 55.349 56.287 -0.043 0.000 0.823 2 K CB 2.397 34.862 32.500 -0.058 0.000 1.109 2 K HN 0.482 nan 8.250 nan 0.000 0.427 3 L N 5.516 126.779 121.223 0.066 0.000 2.313 3 L HA 0.572 4.912 4.340 0.000 0.000 0.283 3 L C -1.205 175.798 176.870 0.221 0.000 1.013 3 L CA -0.585 54.301 54.840 0.078 0.000 0.816 3 L CB 0.417 42.473 42.059 -0.005 0.000 1.236 3 L HN 0.584 nan 8.230 nan 0.000 0.419 4 F N 3.036 123.023 119.950 0.062 0.000 2.650 4 F HA 0.834 5.361 4.527 -0.000 0.000 0.320 4 F C -0.865 175.018 175.800 0.138 0.000 1.091 4 F CA -1.160 56.908 58.000 0.112 0.000 0.962 4 F CB 1.554 40.664 39.000 0.183 0.000 1.363 4 F HN 0.477 nan 8.300 nan 0.000 0.482 5 R N 1.573 122.212 120.500 0.230 0.000 2.604 5 R HA 0.733 5.074 4.340 0.000 0.000 0.281 5 R C -1.796 174.658 176.300 0.257 0.000 1.020 5 R CA -0.886 55.280 56.100 0.110 0.000 0.899 5 R CB 2.445 32.738 30.300 -0.011 0.000 1.205 5 R HN 0.988 nan 8.270 nan 0.000 0.450 6 V N 0.667 120.744 119.914 0.271 0.000 3.046 6 V HA 0.741 4.861 4.120 0.000 0.000 0.316 6 V C -1.083 175.161 176.094 0.250 0.000 1.104 6 V CA -0.768 61.697 62.300 0.275 0.000 1.006 6 V CB 1.896 33.898 31.823 0.298 0.000 1.058 6 V HN 0.467 nan 8.190 nan 0.000 0.440 7 V N 2.343 122.348 119.914 0.151 0.000 2.384 7 V HA 0.650 4.770 4.120 0.000 0.000 0.287 7 V C -0.316 175.714 176.094 -0.106 0.000 1.020 7 V CA -0.417 61.882 62.300 -0.002 0.000 0.850 7 V CB 1.073 32.869 31.823 -0.045 0.000 0.987 7 V HN 1.145 nan 8.190 nan 0.000 0.436 8 K N 6.121 126.342 120.400 -0.298 0.000 2.502 8 K HA 0.574 4.894 4.320 0.000 0.000 0.254 8 K C 0.181 176.353 176.600 -0.713 0.000 0.947 8 K CA -0.711 55.338 56.287 -0.395 0.000 0.834 8 K CB 0.811 33.110 32.500 -0.334 0.000 1.112 8 K HN 0.764 nan 8.250 nan 0.000 0.427 9 R N 2.877 123.157 120.500 -0.368 0.000 3.416 9 R HA -0.263 4.077 4.340 0.000 0.000 0.263 9 R C 0.700 176.867 176.300 -0.223 0.000 1.053 9 R CA 0.733 56.687 56.100 -0.244 0.000 0.705 9 R CB -2.004 28.225 30.300 -0.118 0.000 1.124 9 R HN 1.207 nan 8.270 nan 0.000 0.444 10 G N -1.434 107.223 108.800 -0.238 0.000 2.284 10 G HA2 -0.404 3.556 3.960 0.000 0.000 0.247 10 G HA3 -0.404 3.556 3.960 0.000 0.000 0.247 10 G C 0.061 174.855 174.900 -0.177 0.000 1.012 10 G CA 0.596 45.603 45.100 -0.154 0.000 0.618 10 G HN 0.639 nan 8.290 nan 0.000 0.521 11 Y N -0.783 119.422 120.300 -0.158 0.000 2.568 11 Y HA 0.814 5.364 4.550 0.000 0.000 0.327 11 Y C 0.228 176.025 175.900 -0.172 0.000 1.163 11 Y CA -2.553 55.439 58.100 -0.180 0.000 1.219 11 Y CB 0.773 39.192 38.460 -0.067 0.000 1.308 11 Y HN 0.125 nan 8.280 nan 0.000 0.503 12 Y N 1.194 121.600 120.300 0.176 0.000 2.352 12 Y HA 0.641 5.191 4.550 0.000 0.000 0.326 12 Y C -0.255 175.699 175.900 0.091 0.000 1.166 12 Y CA -0.900 57.246 58.100 0.077 0.000 1.182 12 Y CB 1.513 40.002 38.460 0.049 0.000 1.216 12 Y HN 0.392 nan 8.280 nan 0.000 0.474 13 I N 1.898 122.581 120.570 0.188 0.000 2.534 13 I HA 0.251 4.421 4.170 0.000 0.000 0.288 13 I C -0.904 175.065 176.117 -0.247 0.000 1.077 13 I CA -0.555 60.713 61.300 -0.055 0.000 1.051 13 I CB 2.053 39.994 38.000 -0.098 0.000 1.234 13 I HN 0.466 nan 8.210 nan 0.000 0.425 14 S N 4.688 120.165 115.700 -0.373 0.000 2.489 14 S HA 0.659 5.129 4.470 0.000 0.000 0.291 14 S C -1.128 173.071 174.600 -0.669 0.000 1.151 14 S CA -0.362 57.598 58.200 -0.401 0.000 1.082 14 S CB 0.785 63.845 63.200 -0.233 0.000 1.019 14 S HN 0.305 nan 8.310 nan 0.000 0.492 15 Y N 0.618 120.566 120.300 -0.587 0.000 2.462 15 Y HA 0.638 5.188 4.550 -0.000 0.000 0.346 15 Y C 0.095 175.676 175.900 -0.532 0.000 0.976 15 Y CA -0.998 56.719 58.100 -0.639 0.000 1.044 15 Y CB 1.642 39.498 38.460 -1.006 0.000 1.230 15 Y HN 0.692 nan 8.280 nan 0.000 0.455 16 A N 3.869 126.647 122.820 -0.069 0.000 2.287 16 A HA 0.657 4.977 4.320 0.000 0.000 0.317 16 A C -1.153 176.462 177.584 0.052 0.000 1.220 16 A CA -0.642 51.383 52.037 -0.019 0.000 0.835 16 A CB 0.401 19.374 19.000 -0.045 0.000 1.180 16 A HN 0.819 nan 8.150 nan 0.000 0.500 17 I N 3.385 123.987 120.570 0.053 0.000 2.321 17 I HA 0.438 4.608 4.170 0.000 0.000 0.291 17 I C -1.200 174.880 176.117 -0.063 0.000 0.998 17 I CA -0.886 60.394 61.300 -0.032 0.000 1.227 17 I CB 0.827 38.681 38.000 -0.242 0.000 1.368 17 I HN 0.548 nan 8.210 nan 0.000 0.466 18 L N 7.394 128.598 121.223 -0.032 0.000 2.379 18 L HA 0.290 4.630 4.340 0.000 0.000 0.269 18 L C 1.342 178.198 176.870 -0.024 0.000 1.084 18 L CA 0.106 54.935 54.840 -0.018 0.000 0.802 18 L CB 0.649 42.716 42.059 0.014 0.000 1.175 18 L HN 0.572 nan 8.230 nan 0.000 0.448 19 D N 0.832 121.225 120.400 -0.011 0.000 2.157 19 D HA -0.216 4.424 4.640 0.000 0.000 0.191 19 D C 0.956 177.253 176.300 -0.004 0.000 1.004 19 D CA 1.811 55.806 54.000 -0.008 0.000 0.854 19 D CB -0.166 40.638 40.800 0.006 0.000 0.936 19 D HN 0.706 nan 8.370 nan 0.000 0.446 20 N N 0.487 119.190 118.700 0.004 0.000 2.585 20 N HA -0.074 4.666 4.740 0.000 0.000 0.213 20 N C 0.037 175.549 175.510 0.004 0.000 1.385 20 N CA 0.643 53.697 53.050 0.007 0.000 0.871 20 N CB 0.248 38.742 38.487 0.012 0.000 1.154 20 N HN -0.074 nan 8.380 nan 0.000 0.474 21 S N -2.221 113.476 115.700 -0.004 0.000 2.298 21 S HA -0.232 4.239 4.470 0.000 0.000 0.240 21 S C 0.411 175.011 174.600 -0.001 0.000 1.197 21 S CA 1.742 59.940 58.200 -0.004 0.000 1.575 21 S CB -2.170 61.034 63.200 0.008 0.000 2.016 21 S HN 0.876 nan 8.310 nan 0.000 0.604 22 T N 1.318 115.876 114.554 0.007 0.000 2.867 22 T HA 0.536 4.886 4.350 0.000 0.000 0.297 22 T C 0.043 174.758 174.700 0.025 0.000 0.989 22 T CA -0.137 61.974 62.100 0.019 0.000 1.159 22 T CB 0.056 68.938 68.868 0.023 0.000 0.928 22 T HN 0.414 nan 8.240 nan 0.000 0.538 23 I N 3.588 124.184 120.570 0.043 0.000 2.336 23 I HA 0.422 4.592 4.170 0.000 0.000 0.292 23 I C 0.059 176.235 176.117 0.099 0.000 0.991 23 I CA -0.953 60.392 61.300 0.075 0.000 1.227 23 I CB 1.238 39.289 38.000 0.086 0.000 1.366 23 I HN 0.568 nan 8.210 nan 0.000 0.466 24 I N 6.168 126.802 120.570 0.108 0.000 2.404 24 I HA 0.377 4.548 4.170 0.000 0.000 0.293 24 I C 0.159 176.353 176.117 0.128 0.000 0.992 24 I CA -0.682 60.677 61.300 0.098 0.000 1.149 24 I CB 1.663 39.693 38.000 0.050 0.000 1.315 24 I HN 0.545 nan 8.210 nan 0.000 0.446 25 R N 6.974 127.548 120.500 0.122 0.000 2.265 25 R HA 0.482 4.823 4.340 0.000 0.000 0.314 25 R C -1.038 175.200 176.300 -0.103 0.000 1.053 25 R CA -0.465 55.614 56.100 -0.036 0.000 0.931 25 R CB 0.625 30.924 30.300 -0.002 0.000 1.024 25 R HN 0.612 nan 8.270 nan 0.000 0.457 26 L N 4.023 125.133 121.223 -0.188 0.000 2.417 26 L HA 0.114 4.454 4.340 0.000 0.000 0.268 26 L C 0.530 177.340 176.870 -0.100 0.000 1.158 26 L CA -0.446 54.321 54.840 -0.121 0.000 0.819 26 L CB 1.107 43.086 42.059 -0.133 0.000 1.112 26 L HN 0.746 nan 8.230 nan 0.000 0.458 27 D N 0.205 120.571 120.400 -0.058 0.000 2.240 27 D HA 0.017 4.657 4.640 0.000 0.000 0.206 27 D C 0.452 176.728 176.300 -0.040 0.000 0.963 27 D CA 0.840 54.814 54.000 -0.044 0.000 0.863 27 D CB 0.402 41.187 40.800 -0.025 0.000 0.973 27 D HN 0.537 nan 8.370 nan 0.000 0.501 28 E N 0.611 120.789 120.200 -0.038 0.000 2.254 28 E HA 0.217 4.567 4.350 0.000 0.000 0.261 28 E C -0.569 176.009 176.600 -0.038 0.000 1.051 28 E CA -0.772 55.610 56.400 -0.029 0.000 0.902 28 E CB 1.097 30.787 29.700 -0.017 0.000 1.168 28 E HN -0.084 nan 8.360 nan 0.000 0.423 29 D N 1.093 121.477 120.400 -0.026 0.000 2.488 29 D HA -0.046 4.594 4.640 0.000 0.000 0.238 29 D C -1.428 174.850 176.300 -0.036 0.000 1.138 29 D CA -1.124 52.859 54.000 -0.028 0.000 0.873 29 D CB 0.859 41.651 40.800 -0.014 0.000 1.183 29 D HN 0.054 nan 8.370 nan 0.000 0.458 30 P HA -0.162 nan 4.420 nan 0.000 0.216 30 P C 1.577 178.859 177.300 -0.031 0.000 1.150 30 P CA 1.140 64.209 63.100 -0.051 0.000 0.837 30 P CB 0.096 31.757 31.700 -0.065 0.000 0.786 31 I N -0.036 120.519 120.570 -0.025 0.000 2.179 31 I HA -0.254 3.916 4.170 0.000 0.000 0.242 31 I C 2.653 178.764 176.117 -0.009 0.000 1.088 31 I CA 1.597 62.886 61.300 -0.017 0.000 1.357 31 I CB -0.573 37.418 38.000 -0.015 0.000 1.051 31 I HN -0.065 nan 8.210 nan 0.000 0.409 32 K N 1.763 122.158 120.400 -0.007 0.000 2.057 32 K HA -0.123 4.197 4.320 0.000 0.000 0.207 32 K C 2.018 178.623 176.600 0.009 0.000 1.049 32 K CA 1.803 58.090 56.287 -0.000 0.000 0.931 32 K CB -0.487 32.012 32.500 -0.002 0.000 0.714 32 K HN 0.275 nan 8.250 nan 0.000 0.440 33 A N 0.707 123.530 122.820 0.005 0.000 1.908 33 A HA -0.112 4.208 4.320 0.000 0.000 0.218 33 A C 2.259 179.874 177.584 0.053 0.000 1.181 33 A CA 1.709 53.759 52.037 0.021 0.000 0.627 33 A CB -0.735 18.263 19.000 -0.005 0.000 0.818 33 A HN 0.339 nan 8.150 nan 0.000 0.445 34 L N -1.289 119.950 121.223 0.028 0.000 2.131 34 L HA -0.183 4.157 4.340 0.000 0.000 0.210 34 L C 2.799 179.714 176.870 0.076 0.000 1.092 34 L CA 1.353 56.219 54.840 0.044 0.000 0.759 34 L CB -0.380 41.679 42.059 0.001 0.000 0.903 34 L HN 0.432 nan 8.230 nan 0.000 0.435 35 M N -1.198 118.428 119.600 0.043 0.000 2.200 35 M HA -0.167 4.313 4.480 0.000 0.000 0.265 35 M C 2.420 178.746 176.300 0.044 0.000 1.066 35 M CA 1.369 56.690 55.300 0.034 0.000 1.127 35 M CB -0.317 32.291 32.600 0.012 0.000 1.379 35 M HN 0.131 nan 8.290 nan 0.000 0.420 36 R N -0.327 120.205 120.500 0.053 0.000 2.092 36 R HA -0.192 4.148 4.340 0.000 0.000 0.231 36 R C 2.141 178.481 176.300 0.066 0.000 1.119 36 R CA 1.550 57.679 56.100 0.047 0.000 0.970 36 R CB -0.285 30.043 30.300 0.046 0.000 0.864 36 R HN 0.355 nan 8.270 nan 0.000 0.440 37 Y N 0.423 120.719 120.300 -0.007 0.000 2.263 37 Y HA -0.131 4.419 4.550 0.001 0.000 0.292 37 Y C 2.618 178.518 175.900 -0.000 0.000 1.130 37 Y CA 1.813 59.912 58.100 -0.002 0.000 1.179 37 Y CB -0.215 38.246 38.460 0.002 0.000 0.998 37 Y HN 0.105 nan 8.280 nan 0.000 0.532 38 S N -0.376 115.412 115.700 0.148 0.000 2.400 38 S HA -0.231 4.239 4.470 0.000 0.000 0.232 38 S C 1.892 176.483 174.600 -0.015 0.000 1.025 38 S CA 1.693 59.932 58.200 0.065 0.000 0.993 38 S CB -0.332 62.903 63.200 0.057 0.000 0.808 38 S HN 0.636 nan 8.310 nan 0.000 0.478 39 E N 2.131 122.314 120.200 -0.028 0.000 2.011 39 E HA -0.029 4.321 4.350 0.000 0.000 0.191 39 E C 1.336 177.887 176.600 -0.081 0.000 0.980 39 E CA 1.649 58.023 56.400 -0.043 0.000 0.814 39 E CB -0.082 29.602 29.700 -0.028 0.000 0.775 39 E HN 0.737 nan 8.360 nan 0.000 0.454 40 N N -1.002 117.629 118.700 -0.115 0.000 2.184 40 N HA 0.070 4.810 4.740 0.000 0.000 0.234 40 N C -0.860 174.513 175.510 -0.228 0.000 1.282 40 N CA 0.097 53.067 53.050 -0.134 0.000 0.877 40 N CB 0.423 38.861 38.487 -0.082 0.000 1.184 40 N HN 0.110 nan 8.380 nan 0.000 0.510 41 K N -0.026 120.122 120.400 -0.420 0.000 3.088 41 K HA -0.245 4.075 4.320 0.000 0.000 0.273 41 K C -0.570 175.827 176.600 -0.339 0.000 1.111 41 K CA 0.832 56.626 56.287 -0.822 0.000 0.803 41 K CB -1.501 30.542 32.500 -0.760 0.000 1.226 41 K HN 0.634 nan 8.250 nan 0.000 0.485 42 E N 1.024 121.145 120.200 -0.132 0.000 2.266 42 E HA 0.357 4.707 4.350 0.000 0.000 0.277 42 E C -0.896 175.755 176.600 0.085 0.000 1.018 42 E CA -0.658 55.736 56.400 -0.009 0.000 0.840 42 E CB 1.227 30.918 29.700 -0.016 0.000 1.082 42 E HN 0.072 nan 8.360 nan 0.000 0.395 43 V N 5.990 125.961 119.914 0.095 0.000 2.482 43 V HA 0.267 4.387 4.120 0.000 0.000 0.295 43 V C -0.226 175.898 176.094 0.050 0.000 1.026 43 V CA -0.737 61.623 62.300 0.101 0.000 0.856 43 V CB 1.306 33.205 31.823 0.127 0.000 1.001 43 V HN 0.644 nan 8.190 nan 0.000 0.424 44 L N 4.817 126.059 121.223 0.032 0.000 2.305 44 L HA 0.923 5.263 4.340 0.000 0.000 0.281 44 L C 0.829 177.702 176.870 0.005 0.000 1.085 44 L CA 0.231 55.080 54.840 0.015 0.000 0.813 44 L CB 1.137 43.200 42.059 0.007 0.000 1.157 44 L HN 0.892 nan 8.230 nan 0.000 0.436 45 G N 2.335 111.139 108.800 0.006 0.000 2.341 45 G HA2 0.146 4.106 3.960 0.000 0.000 0.293 45 G HA3 0.146 4.106 3.960 0.000 0.000 0.293 45 G C -2.219 172.690 174.900 0.014 0.000 1.298 45 G CA -0.772 44.329 45.100 0.001 0.000 0.868 45 G HN 0.411 nan 8.290 nan 0.000 0.540 46 D N 0.063 120.476 120.400 0.021 0.000 2.350 46 D HA 0.467 5.107 4.640 0.000 0.000 0.245 46 D C 0.246 176.577 176.300 0.052 0.000 1.036 46 D CA -0.575 53.445 54.000 0.033 0.000 0.848 46 D CB 2.432 43.252 40.800 0.033 0.000 1.307 46 D HN 0.562 nan 8.370 nan 0.000 0.469 47 R N 1.148 121.678 120.500 0.049 0.000 2.537 47 R HA 0.307 4.647 4.340 0.000 0.000 0.280 47 R C -0.385 175.955 176.300 0.067 0.000 1.058 47 R CA -0.192 55.942 56.100 0.057 0.000 1.057 47 R CB 0.395 30.721 30.300 0.043 0.000 0.973 47 R HN 0.326 nan 8.270 nan 0.000 0.438 48 V N 0.129 120.092 119.914 0.082 0.000 3.074 48 V HA 0.731 4.851 4.120 0.000 0.000 0.314 48 V C -0.397 175.731 176.094 0.056 0.000 1.117 48 V CA -0.725 61.625 62.300 0.083 0.000 1.014 48 V CB 1.902 33.807 31.823 0.138 0.000 1.057 48 V HN 0.951 nan 8.190 nan 0.000 0.438 49 T N -1.857 112.724 114.554 0.045 0.000 2.916 49 T HA 0.782 5.132 4.350 0.000 0.000 0.292 49 T C 0.765 175.478 174.700 0.023 0.000 1.055 49 T CA 0.140 62.257 62.100 0.029 0.000 1.009 49 T CB 1.282 70.166 68.868 0.026 0.000 1.118 49 T HN 2.663 nan 8.240 nan 0.000 0.497 50 G N 0.950 109.757 108.800 0.011 0.000 2.195 50 G HA2 -0.167 3.793 3.960 0.000 0.000 0.246 50 G HA3 -0.167 3.793 3.960 0.000 0.000 0.246 50 G C 0.080 174.974 174.900 -0.010 0.000 0.984 50 G CA -0.074 45.029 45.100 0.006 0.000 0.633 50 G HN 0.827 nan 8.290 nan 0.000 0.525 51 I N 2.304 122.854 120.570 -0.033 0.000 2.269 51 I HA 0.255 4.425 4.170 0.000 0.000 0.293 51 I C -0.143 175.959 176.117 -0.025 0.000 1.106 51 I CA -1.027 60.226 61.300 -0.078 0.000 1.248 51 I CB 0.733 38.582 38.000 -0.252 0.000 1.444 51 I HN 0.017 nan 8.210 nan 0.000 0.497 52 D N 5.272 125.658 120.400 -0.023 0.000 2.416 52 D HA -0.076 4.564 4.640 0.000 0.000 0.240 52 D C 0.960 177.231 176.300 -0.049 0.000 1.250 52 D CA -0.049 53.936 54.000 -0.025 0.000 0.967 52 D CB 0.312 41.087 40.800 -0.043 0.000 1.059 52 D HN 0.446 nan 8.370 nan 0.000 0.512 53 Y N 3.635 123.834 120.300 -0.168 0.000 2.181 53 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 53 Y C 1.789 177.524 175.900 -0.274 0.000 1.146 53 Y CA 1.584 59.494 58.100 -0.317 0.000 1.164 53 Y CB 0.215 38.450 38.460 -0.376 0.000 0.982 53 Y HN 0.330 nan 8.280 nan 0.000 0.515 54 Q N -0.189 119.428 119.800 -0.306 0.000 2.124 54 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 54 Q C 2.457 178.267 176.000 -0.317 0.000 0.977 54 Q CA 1.647 57.235 55.803 -0.359 0.000 0.850 54 Q CB -0.522 28.129 28.738 -0.146 0.000 0.901 54 Q HN 0.458 nan 8.270 nan 0.000 0.429 55 S N 0.849 116.414 115.700 -0.225 0.000 2.428 55 S HA 0.014 4.484 4.470 0.000 0.000 0.230 55 S C 2.007 176.473 174.600 -0.223 0.000 1.014 55 S CA 0.368 58.453 58.200 -0.191 0.000 0.957 55 S CB -0.042 63.083 63.200 -0.124 0.000 0.784 55 S HN 0.256 nan 8.310 nan 0.000 0.499 56 L N 1.061 122.136 121.223 -0.247 0.000 2.093 56 L HA -0.035 4.305 4.340 0.000 0.000 0.208 56 L C 2.027 178.755 176.870 -0.237 0.000 1.085 56 L CA 0.890 55.609 54.840 -0.201 0.000 0.755 56 L CB -0.384 41.575 42.059 -0.167 0.000 0.904 56 L HN 0.318 nan 8.230 nan 0.000 0.435 57 L N -0.559 120.417 121.223 -0.413 0.000 2.083 57 L HA -0.249 4.091 4.340 0.000 0.000 0.209 57 L C 2.442 179.176 176.870 -0.226 0.000 1.083 57 L CA 1.464 56.089 54.840 -0.358 0.000 0.752 57 L CB -0.418 41.326 42.059 -0.525 0.000 0.899 57 L HN 0.258 nan 8.230 nan 0.000 0.433 58 K N -1.047 119.148 120.400 -0.342 0.000 2.242 58 K HA 0.060 4.380 4.320 0.000 0.000 0.200 58 K C 2.009 178.210 176.600 -0.665 0.000 1.050 58 K CA 0.872 56.916 56.287 -0.405 0.000 0.981 58 K CB 0.286 32.629 32.500 -0.262 0.000 0.795 58 K HN 0.113 nan 8.250 nan 0.000 0.477 59 S N -0.260 115.114 115.700 -0.543 0.000 2.502 59 S HA 0.191 4.661 4.470 0.000 0.000 0.215 59 S C 0.506 174.882 174.600 -0.374 0.000 1.009 59 S CA -0.134 57.799 58.200 -0.444 0.000 0.908 59 S CB -0.010 63.073 63.200 -0.195 0.000 0.801 59 S HN 0.332 nan 8.310 nan 0.000 0.505 60 F N 0.286 120.234 119.950 -0.002 0.000 2.551 60 F HA -0.321 4.206 4.527 0.000 0.000 0.704 60 F C 0.684 176.492 175.800 0.013 0.000 0.486 60 F CA 1.440 59.450 58.000 0.016 0.000 0.741 60 F CB -0.754 38.230 39.000 -0.027 0.000 1.617 60 F HN 0.231 nan 8.300 nan 0.000 0.268 61 Q N 1.791 121.701 119.800 0.182 0.000 2.348 61 Q HA 0.528 4.868 4.340 0.000 0.000 0.265 61 Q C -1.211 174.814 176.000 0.042 0.000 0.998 61 Q CA -0.474 55.388 55.803 0.098 0.000 0.831 61 Q CB 1.108 29.899 28.738 0.087 0.000 1.251 61 Q HN 0.263 nan 8.270 nan 0.000 0.456 62 I N 4.404 124.990 120.570 0.027 0.000 2.378 62 I HA 0.232 4.403 4.170 0.000 0.000 0.291 62 I C 0.650 176.775 176.117 0.013 0.000 0.992 62 I CA -0.116 61.187 61.300 0.005 0.000 1.154 62 I CB 0.728 38.721 38.000 -0.010 0.000 1.315 62 I HN 0.975 nan 8.210 nan 0.000 0.448 63 N N 3.746 122.450 118.700 0.007 0.000 1.276 63 N HA -0.306 4.434 4.740 0.000 0.000 0.137 63 N C 0.322 175.839 175.510 0.011 0.000 0.642 63 N CA 2.149 55.205 53.050 0.009 0.000 0.986 63 N CB -0.581 37.913 38.487 0.011 0.000 1.277 63 N HN 0.853 nan 8.380 nan 0.000 0.495 64 D N 1.208 121.614 120.400 0.010 0.000 2.440 64 D HA 0.157 4.797 4.640 0.000 0.000 0.216 64 D C 0.070 176.367 176.300 -0.005 0.000 1.150 64 D CA -0.092 53.908 54.000 -0.001 0.000 0.832 64 D CB -0.406 40.390 40.800 -0.007 0.000 0.992 64 D HN 0.646 nan 8.370 nan 0.000 0.502 65 I N -2.487 118.095 120.570 0.020 0.000 2.460 65 I HA 0.620 4.790 4.170 0.000 0.000 0.298 65 I C -0.630 175.525 176.117 0.065 0.000 0.989 65 I CA -1.131 60.195 61.300 0.043 0.000 1.173 65 I CB 2.165 40.215 38.000 0.084 0.000 1.338 65 I HN -0.268 nan 8.210 nan 0.000 0.456 66 R N 6.275 126.824 120.500 0.082 0.000 2.514 66 R HA 0.513 4.854 4.340 0.000 0.000 0.296 66 R C -1.187 175.202 176.300 0.150 0.000 1.012 66 R CA -0.763 55.400 56.100 0.106 0.000 0.897 66 R CB 2.035 32.379 30.300 0.072 0.000 1.184 66 R HN 0.948 nan 8.270 nan 0.000 0.440 67 I N 2.962 123.645 120.570 0.189 0.000 2.813 67 I HA 0.046 4.216 4.170 0.000 0.000 0.287 67 I C -0.091 176.130 176.117 0.174 0.000 1.196 67 I CA 1.103 62.538 61.300 0.225 0.000 1.421 67 I CB 1.156 39.298 38.000 0.237 0.000 1.365 67 I HN 0.814 nan 8.210 nan 0.000 0.591 68 T N 5.263 119.910 114.554 0.154 0.000 2.606 68 T HA 0.305 4.655 4.350 0.000 0.000 0.289 68 T C -1.084 173.602 174.700 -0.023 0.000 1.113 68 T CA -0.791 61.350 62.100 0.068 0.000 1.106 68 T CB 0.802 69.735 68.868 0.107 0.000 1.611 68 T HN 0.538 nan 8.240 nan 0.000 0.471 69 K N 2.454 122.763 120.400 -0.152 0.000 2.484 69 K HA 0.130 4.451 4.320 0.000 0.000 0.280 69 K C -1.640 174.871 176.600 -0.149 0.000 1.013 69 K CA -1.027 55.039 56.287 -0.367 0.000 1.029 69 K CB 0.672 32.926 32.500 -0.410 0.000 0.902 69 K HN 0.345 nan 8.250 nan 0.000 0.481 70 P HA -0.137 nan 4.420 nan 0.000 0.220 70 P C 0.289 177.615 177.300 0.043 0.000 1.148 70 P CA 1.400 64.543 63.100 0.072 0.000 0.803 70 P CB -0.120 31.678 31.700 0.163 0.000 0.782 71 I N -5.285 115.365 120.570 0.134 0.000 3.191 71 I HA 0.544 4.714 4.170 0.000 0.000 0.313 71 I C -1.465 174.717 176.117 0.109 0.000 1.193 71 I CA -1.341 59.992 61.300 0.055 0.000 0.968 71 I CB 2.178 40.215 38.000 0.062 0.000 1.262 71 I HN -0.456 nan 8.210 nan 0.000 0.456 72 D N 4.283 124.690 120.400 0.011 0.000 2.428 72 D HA 0.363 5.003 4.640 0.000 0.000 0.221 72 D C -2.424 173.903 176.300 0.044 0.000 1.123 72 D CA -0.934 53.098 54.000 0.053 0.000 0.869 72 D CB 1.281 42.086 40.800 0.009 0.000 1.032 72 D HN 0.366 nan 8.370 nan 0.000 0.506 73 P HA 0.224 nan 4.420 nan 0.000 0.282 73 P C -2.181 175.119 177.300 0.001 0.000 1.262 73 P CA -1.486 61.592 63.100 -0.037 0.000 0.773 73 P CB 1.455 33.049 31.700 -0.177 0.000 0.879 74 P HA -0.069 nan 4.420 nan 0.000 0.218 74 P C -0.026 177.329 177.300 0.092 0.000 1.148 74 P CA 1.538 64.674 63.100 0.060 0.000 0.822 74 P CB 0.367 32.107 31.700 0.067 0.000 0.784 75 E N -1.755 118.499 120.200 0.090 0.000 2.356 75 E HA 0.473 4.823 4.350 0.000 0.000 0.275 75 E C -1.465 175.112 176.600 -0.038 0.000 0.904 75 E CA -0.935 55.532 56.400 0.113 0.000 0.757 75 E CB 2.816 32.757 29.700 0.402 0.000 1.232 75 E HN -0.391 nan 8.360 nan 0.000 0.442 76 V N 1.918 121.638 119.914 -0.322 0.000 2.483 76 V HA 0.438 4.558 4.120 0.000 0.000 0.297 76 V C -1.219 174.555 176.094 -0.535 0.000 1.027 76 V CA -0.839 61.262 62.300 -0.332 0.000 0.855 76 V CB 0.713 32.316 31.823 -0.366 0.000 0.995 76 V HN 0.607 nan 8.190 nan 0.000 0.424 77 W N 2.078 123.161 121.300 -0.360 0.000 2.719 77 W HA 0.824 5.484 4.660 0.000 0.000 0.352 77 W C 0.539 176.755 176.519 -0.505 0.000 1.085 77 W CA -0.398 56.712 57.345 -0.392 0.000 1.187 77 W CB 2.026 31.357 29.460 -0.215 0.000 1.417 77 W HN 0.757 nan 8.180 nan 0.000 0.557 78 G N 0.015 108.411 108.800 -0.673 0.000 2.685 78 G HA2 0.564 4.524 3.960 0.000 0.000 0.298 78 G HA3 0.564 4.524 3.960 0.000 0.000 0.298 78 G C -1.487 173.024 174.900 -0.649 0.000 1.277 78 G CA -0.812 43.742 45.100 -0.910 0.000 0.986 78 G HN 0.332 nan 8.290 nan 0.000 0.487 79 S N -0.980 114.629 115.700 -0.152 0.000 2.680 79 S HA 0.601 5.071 4.470 0.000 0.000 0.262 79 S C 0.176 174.954 174.600 0.297 0.000 1.138 79 S CA -0.089 58.191 58.200 0.133 0.000 1.072 79 S CB 0.391 63.632 63.200 0.068 0.000 1.097 79 S HN 1.194 nan 8.310 nan 0.000 0.468 80 G N 2.393 111.453 108.800 0.432 0.000 2.476 80 G HA2 0.592 4.552 3.960 0.000 0.000 0.286 80 G HA3 0.592 4.552 3.960 0.000 0.000 0.286 80 G C 0.239 175.289 174.900 0.251 0.000 1.177 80 G CA -0.724 44.577 45.100 0.334 0.000 0.870 80 G HN 1.194 nan 8.290 nan 0.000 0.528 81 I N -0.357 120.353 120.570 0.232 0.000 6.835 81 I HA -0.290 3.880 4.170 0.000 0.000 0.126 81 I C 1.429 177.704 176.117 0.265 0.000 1.824 81 I CA 0.583 62.024 61.300 0.235 0.000 2.065 81 I CB -1.859 36.294 38.000 0.255 0.000 3.539 81 I HN 0.475 nan 8.210 nan 0.000 0.178 82 S N -1.357 114.471 115.700 0.213 0.000 2.524 82 S HA 0.266 4.737 4.470 0.000 0.000 0.215 82 S C 0.388 174.987 174.600 -0.000 0.000 0.986 82 S CA -0.059 58.194 58.200 0.088 0.000 0.911 82 S CB 0.215 63.398 63.200 -0.027 0.000 0.805 82 S HN 0.571 nan 8.310 nan 0.000 0.501 83 Y N 1.675 122.081 120.300 0.178 0.000 2.679 83 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 83 Y C 0.934 176.857 175.900 0.038 0.000 1.183 83 Y CA -1.348 56.831 58.100 0.132 0.000 1.290 83 Y CB 0.363 38.870 38.460 0.078 0.000 1.489 83 Y HN -0.078 nan 8.280 nan 0.000 0.583 95 V N -1.623 118.343 119.914 0.086 0.000 3.376 95 V HA 0.679 4.799 4.120 0.000 0.000 0.303 95 V C 0.826 176.962 176.094 0.068 0.000 1.100 95 V CA -0.221 62.150 62.300 0.119 0.000 1.126 95 V CB 0.096 32.047 31.823 0.214 0.000 1.085 95 V HN 0.863 nan 8.190 nan 0.000 0.480 96 A N 2.979 125.822 122.820 0.040 0.000 2.351 96 A HA 0.696 5.016 4.320 0.000 0.000 0.257 96 A C 0.200 177.767 177.584 -0.029 0.000 1.087 96 A CA -0.504 51.522 52.037 -0.018 0.000 0.798 96 A CB 0.282 19.242 19.000 -0.068 0.000 1.033 96 A HN 1.124 nan 8.150 nan 0.000 0.488 97 K N 1.187 121.569 120.400 -0.030 0.000 2.557 97 K HA 0.543 4.863 4.320 0.000 0.000 0.261 97 K C -1.900 174.685 176.600 -0.024 0.000 0.932 97 K CA -0.493 55.781 56.287 -0.021 0.000 0.829 97 K CB 1.405 33.908 32.500 0.006 0.000 1.358 97 K HN 0.445 nan 8.250 nan 0.000 0.430 98 I N 3.441 123.998 120.570 -0.022 0.000 2.330 98 I HA 0.210 4.380 4.170 0.000 0.000 0.286 98 I C 0.076 176.189 176.117 -0.006 0.000 1.025 98 I CA -0.905 60.384 61.300 -0.018 0.000 1.197 98 I CB 0.546 38.532 38.000 -0.024 0.000 1.358 98 I HN 0.603 nan 8.210 nan 0.000 0.467 99 L N 7.107 128.328 121.223 -0.004 0.000 3.632 99 L HA -0.284 4.056 4.340 0.000 0.000 0.510 99 L C 1.310 178.184 176.870 0.006 0.000 1.299 99 L CA 0.544 55.384 54.840 0.001 0.000 0.829 99 L CB -1.832 40.228 42.059 0.002 0.000 1.559 99 L HN 1.082 nan 8.230 nan 0.000 0.857 100 G N -0.537 108.266 108.800 0.006 0.000 2.562 100 G HA2 -0.412 3.549 3.960 0.000 0.000 0.241 100 G HA3 -0.412 3.549 3.960 0.000 0.000 0.241 100 G C 0.502 175.413 174.900 0.017 0.000 1.120 100 G CA 0.876 45.983 45.100 0.012 0.000 0.673 100 G HN 0.525 nan 8.290 nan 0.000 0.519 101 K N 1.611 122.022 120.400 0.018 0.000 2.298 101 K HA 0.466 4.786 4.320 0.000 0.000 0.280 101 K C 0.418 177.033 176.600 0.025 0.000 1.032 101 K CA 0.280 56.583 56.287 0.027 0.000 0.958 101 K CB 0.461 32.977 32.500 0.027 0.000 0.978 101 K HN 0.122 nan 8.250 nan 0.000 0.472 102 T N 3.315 117.896 114.554 0.045 0.000 2.918 102 T HA 0.101 4.451 4.350 0.000 0.000 0.302 102 T C 1.696 176.406 174.700 0.017 0.000 1.045 102 T CA -0.390 61.741 62.100 0.052 0.000 1.114 102 T CB 0.287 69.229 68.868 0.123 0.000 0.965 102 T HN 0.613 nan 8.240 nan 0.000 0.540 103 I N 1.847 122.364 120.570 -0.089 0.000 2.454 103 I HA -0.111 4.059 4.170 0.000 0.000 0.254 103 I C 1.333 177.345 176.117 -0.175 0.000 1.156 103 I CA 1.398 62.584 61.300 -0.190 0.000 1.433 103 I CB -0.533 37.264 38.000 -0.339 0.000 1.082 103 I HN 0.631 nan 8.210 nan 0.000 0.432 104 Y N 2.406 122.726 120.300 0.034 0.000 2.220 104 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 104 Y C 2.860 178.809 175.900 0.080 0.000 1.129 104 Y CA 1.730 59.859 58.100 0.048 0.000 1.161 104 Y CB -0.557 37.922 38.460 0.032 0.000 0.997 104 Y HN 0.397 nan 8.280 nan 0.000 0.522 105 E N 0.305 120.637 120.200 0.220 0.000 2.285 105 E HA -0.115 4.235 4.350 0.000 0.000 0.194 105 E C 1.720 178.426 176.600 0.177 0.000 0.997 105 E CA 0.577 57.098 56.400 0.202 0.000 0.845 105 E CB -0.187 29.599 29.700 0.143 0.000 0.782 105 E HN 0.341 nan 8.360 nan 0.000 0.491 106 K N 0.943 121.406 120.400 0.105 0.000 2.026 106 K HA -0.084 4.236 4.320 0.000 0.000 0.208 106 K C 2.210 178.847 176.600 0.061 0.000 1.048 106 K CA 1.376 57.699 56.287 0.061 0.000 0.929 106 K CB -0.122 32.387 32.500 0.016 0.000 0.713 106 K HN 0.078 nan 8.250 nan 0.000 0.439 107 V N 0.654 120.614 119.914 0.077 0.000 2.427 107 V HA -0.256 3.864 4.120 0.000 0.000 0.248 107 V C 2.086 178.242 176.094 0.104 0.000 1.051 107 V CA 1.557 63.899 62.300 0.070 0.000 1.048 107 V CB -0.576 31.302 31.823 0.090 0.000 0.666 107 V HN 0.291 nan 8.190 nan 0.000 0.456 108 Y N 1.218 121.546 120.300 0.046 0.000 2.128 108 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 108 Y C 2.463 178.376 175.900 0.021 0.000 1.154 108 Y CA 2.132 60.258 58.100 0.044 0.000 1.149 108 Y CB -0.014 38.484 38.460 0.064 0.000 0.976 108 Y HN 0.335 nan 8.280 nan 0.000 0.505 109 D N 0.693 121.069 120.400 -0.040 0.000 2.137 109 D HA 0.009 4.649 4.640 0.000 0.000 0.202 109 D C 1.085 177.320 176.300 -0.108 0.000 0.970 109 D CA 0.977 54.904 54.000 -0.122 0.000 0.837 109 D CB -0.806 39.992 40.800 -0.004 0.000 0.981 109 D HN 0.334 nan 8.370 nan 0.000 0.475 110 A N 1.133 123.918 122.820 -0.059 0.000 2.547 110 A HA 0.094 4.414 4.320 0.000 0.000 0.233 110 A C 1.847 179.378 177.584 -0.089 0.000 1.067 110 A CA 0.363 52.364 52.037 -0.059 0.000 0.763 110 A CB 0.413 19.384 19.000 -0.047 0.000 1.007 110 A HN 0.103 nan 8.150 nan 0.000 0.506 111 V N 0.140 120.014 119.914 -0.066 0.000 2.515 111 V HA -0.011 4.109 4.120 0.000 0.000 0.250 111 V C 1.164 177.161 176.094 -0.161 0.000 1.058 111 V CA 1.805 64.073 62.300 -0.053 0.000 1.064 111 V CB -0.802 31.034 31.823 0.020 0.000 0.675 111 V HN 0.738 nan 8.190 nan 0.000 0.461 112 R N 2.542 122.899 120.500 -0.239 0.000 2.221 112 R HA 0.405 4.745 4.340 0.000 0.000 0.327 112 R C -2.492 173.568 176.300 -0.399 0.000 1.033 112 R CA -1.900 53.874 56.100 -0.543 0.000 0.887 112 R CB 1.192 31.308 30.300 -0.306 0.000 1.057 112 R HN 0.377 nan 8.270 nan 0.000 0.455 113 P HA 0.085 nan 4.420 nan 0.000 0.278 113 P C -1.169 176.077 177.300 -0.090 0.000 1.266 113 P CA -0.478 62.502 63.100 -0.200 0.000 0.807 113 P CB 0.715 32.321 31.700 -0.158 0.000 1.094 114 E N 0.633 120.859 120.200 0.045 0.000 2.290 114 E HA 0.254 4.604 4.350 0.000 0.000 0.277 114 E C -0.712 176.014 176.600 0.210 0.000 1.035 114 E CA -0.275 56.214 56.400 0.150 0.000 0.873 114 E CB 0.104 29.936 29.700 0.221 0.000 1.029 114 E HN 0.220 nan 8.360 nan 0.000 0.419 115 I N 6.515 127.232 120.570 0.244 0.000 2.466 115 I HA 0.359 4.530 4.170 0.000 0.000 0.289 115 I C -0.614 175.779 176.117 0.460 0.000 1.026 115 I CA -0.686 60.774 61.300 0.266 0.000 1.078 115 I CB 0.845 38.954 38.000 0.181 0.000 1.249 115 I HN 0.474 nan 8.210 nan 0.000 0.429 116 F N 4.485 124.647 119.950 0.354 0.000 2.613 116 F HA 0.604 5.131 4.527 0.000 0.000 0.310 116 F C -1.202 174.710 175.800 0.187 0.000 1.085 116 F CA -1.365 56.811 58.000 0.293 0.000 0.945 116 F CB 1.410 40.498 39.000 0.146 0.000 1.298 116 F HN 0.235 nan 8.300 nan 0.000 0.455 117 F N 3.139 122.944 119.950 -0.241 0.000 2.456 117 F HA 0.388 4.915 4.527 0.000 0.000 0.358 117 F C 0.864 176.484 175.800 -0.300 0.000 1.095 117 F CA 0.035 57.507 58.000 -0.880 0.000 1.216 117 F CB 1.260 39.663 39.000 -0.996 0.000 1.125 117 F HN 0.750 nan 8.300 nan 0.000 0.549 118 K N 4.571 124.404 120.400 -0.946 0.000 2.273 118 K HA 0.570 4.891 4.320 0.000 0.000 0.206 118 K C -0.852 175.397 176.600 -0.584 0.000 1.072 118 K CA 0.857 56.858 56.287 -0.476 0.000 0.953 118 K CB 0.474 32.762 32.500 -0.353 0.000 1.043 118 K HN 0.632 nan 8.250 nan 0.000 0.477 119 A N -0.295 121.978 122.820 -0.912 0.000 2.612 119 A HA 0.545 4.865 4.320 0.000 0.000 0.293 119 A C -0.936 176.377 177.584 -0.452 0.000 1.075 119 A CA -0.406 51.317 52.037 -0.524 0.000 0.680 119 A CB 0.761 19.593 19.000 -0.281 0.000 1.279 119 A HN 0.257 nan 8.150 nan 0.000 0.411 120 T N -0.576 113.911 114.554 -0.113 0.000 2.927 120 T HA 0.639 4.989 4.350 0.000 0.000 0.281 120 T C -1.759 172.943 174.700 0.003 0.000 0.998 120 T CA -1.489 60.623 62.100 0.020 0.000 1.019 120 T CB 1.320 70.250 68.868 0.103 0.000 1.061 120 T HN 0.339 nan 8.240 nan 0.000 0.518 121 P HA -0.172 nan 4.420 nan 0.000 0.215 121 P C 1.283 178.624 177.300 0.067 0.000 1.153 121 P CA 1.323 64.462 63.100 0.065 0.000 0.853 121 P CB -0.134 31.610 31.700 0.072 0.000 0.788 122 N N 0.224 118.957 118.700 0.055 0.000 2.520 122 N HA -0.132 4.608 4.740 0.000 0.000 0.185 122 N C 1.575 177.101 175.510 0.026 0.000 1.068 122 N CA 0.760 53.839 53.050 0.048 0.000 0.911 122 N CB -0.659 37.858 38.487 0.049 0.000 0.961 122 N HN 0.216 nan 8.380 nan 0.000 0.446 123 R N -0.445 120.060 120.500 0.009 0.000 2.276 123 R HA 0.205 4.545 4.340 0.000 0.000 0.196 123 R C 0.154 176.428 176.300 -0.044 0.000 0.961 123 R CA -0.034 56.048 56.100 -0.030 0.000 1.024 123 R CB 0.185 30.450 30.300 -0.059 0.000 0.940 123 R HN 0.171 nan 8.270 nan 0.000 0.480 124 C N 1.415 120.721 119.300 0.011 0.000 2.466 124 C HA 0.478 4.939 4.460 0.000 0.000 0.379 124 C C 0.844 175.843 174.990 0.015 0.000 1.251 124 C CA -0.991 58.063 59.018 0.060 0.000 2.263 124 C CB 1.049 28.936 27.740 0.245 0.000 2.511 124 C HN 0.203 nan 8.230 nan 0.000 0.573 125 V N 0.810 120.705 119.914 -0.031 0.000 3.164 125 V HA 1.091 5.211 4.120 0.000 0.000 0.313 125 V C 0.011 175.977 176.094 -0.213 0.000 1.188 125 V CA -0.062 62.179 62.300 -0.098 0.000 1.058 125 V CB 1.406 33.181 31.823 -0.081 0.000 1.110 125 V HN 1.057 nan 8.190 nan 0.000 0.453 126 G N -1.222 107.453 108.800 -0.209 0.000 3.176 126 G HA2 0.491 4.451 3.960 0.000 0.000 0.272 126 G HA3 0.491 4.451 3.960 0.000 0.000 0.272 126 G C -1.267 173.569 174.900 -0.107 0.000 1.349 126 G CA -0.927 44.029 45.100 -0.240 0.000 0.953 126 G HN 1.199 nan 8.290 nan 0.000 0.559 127 H N -0.593 118.398 119.070 -0.131 0.000 3.107 127 H HA 0.360 4.916 4.556 0.000 0.000 0.301 127 H C 1.514 176.740 175.328 -0.169 0.000 0.981 127 H CA 2.099 58.106 56.048 -0.068 0.000 1.443 127 H CB 0.381 30.168 29.762 0.040 0.000 1.479 127 H HN 1.277 nan 8.280 nan 0.000 0.564 128 G N 3.505 111.854 108.800 -0.751 0.000 2.225 128 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 128 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 128 G C 0.194 174.713 174.900 -0.636 0.000 0.988 128 G CA 0.315 44.687 45.100 -1.215 0.000 0.625 128 G HN 0.643 nan 8.290 nan 0.000 0.527 129 E N 0.474 120.461 120.200 -0.355 0.000 2.248 129 E HA 0.649 4.999 4.350 0.000 0.000 0.272 129 E C 0.416 176.906 176.600 -0.184 0.000 1.008 129 E CA -0.183 56.085 56.400 -0.220 0.000 0.856 129 E CB 1.442 31.058 29.700 -0.141 0.000 1.120 129 E HN 0.633 nan 8.360 nan 0.000 0.397 130 A N 3.042 125.782 122.820 -0.132 0.000 2.354 130 A HA 0.317 4.637 4.320 0.000 0.000 0.281 130 A C 0.381 177.928 177.584 -0.063 0.000 1.174 130 A CA -0.459 51.520 52.037 -0.096 0.000 0.828 130 A CB -0.429 18.529 19.000 -0.071 0.000 1.099 130 A HN 0.640 nan 8.150 nan 0.000 0.516 131 I N 0.112 120.651 120.570 -0.051 0.000 3.079 131 I HA 0.685 4.855 4.170 0.000 0.000 0.295 131 I C 0.284 176.411 176.117 0.017 0.000 1.094 131 I CA -0.565 60.721 61.300 -0.022 0.000 1.295 131 I CB 1.239 39.230 38.000 -0.016 0.000 1.443 131 I HN 0.591 nan 8.210 nan 0.000 0.607 132 A N 3.428 126.294 122.820 0.077 0.000 2.413 132 A HA 0.742 5.062 4.320 0.000 0.000 0.307 132 A C -0.856 176.854 177.584 0.210 0.000 1.087 132 A CA -0.608 51.515 52.037 0.143 0.000 0.750 132 A CB 1.747 20.865 19.000 0.196 0.000 1.296 132 A HN 0.551 nan 8.150 nan 0.000 0.423 133 V N 2.421 122.392 119.914 0.095 0.000 2.398 133 V HA 0.334 4.454 4.120 0.000 0.000 0.286 133 V C 0.454 176.498 176.094 -0.084 0.000 1.026 133 V CA -0.630 61.679 62.300 0.014 0.000 0.868 133 V CB 1.339 33.159 31.823 -0.004 0.000 0.982 133 V HN 0.962 nan 8.190 nan 0.000 0.443 134 R N 2.401 122.732 120.500 -0.282 0.000 2.698 134 R HA 0.044 4.384 4.340 0.000 0.000 0.266 134 R C 1.684 177.885 176.300 -0.166 0.000 1.026 134 R CA 0.569 56.472 56.100 -0.329 0.000 1.102 134 R CB 0.416 30.406 30.300 -0.518 0.000 0.978 134 R HN 0.953 nan 8.270 nan 0.000 0.436 135 S N 0.901 116.527 115.700 -0.122 0.000 2.400 135 S HA -0.181 4.289 4.470 0.000 0.000 0.232 135 S C 1.024 175.577 174.600 -0.078 0.000 1.025 135 S CA 1.594 59.747 58.200 -0.078 0.000 0.993 135 S CB -0.153 63.011 63.200 -0.060 0.000 0.808 135 S HN 0.799 nan 8.310 nan 0.000 0.478 136 D N 0.595 120.932 120.400 -0.104 0.000 2.368 136 D HA 0.263 4.903 4.640 0.000 0.000 0.218 136 D C 0.139 176.388 176.300 -0.085 0.000 1.112 136 D CA -0.168 53.777 54.000 -0.091 0.000 0.834 136 D CB -0.084 40.653 40.800 -0.106 0.000 0.953 136 D HN 0.316 nan 8.370 nan 0.000 0.505 137 S N -0.158 115.489 115.700 -0.089 0.000 2.437 137 S HA 0.340 4.810 4.470 0.000 0.000 0.305 137 S C 0.170 174.769 174.600 -0.002 0.000 1.109 137 S CA -0.504 57.662 58.200 -0.058 0.000 1.099 137 S CB 1.581 64.716 63.200 -0.109 0.000 1.004 137 S HN -0.096 nan 8.310 nan 0.000 0.475 138 E N 3.024 123.257 120.200 0.056 0.000 2.498 138 E HA 0.262 4.613 4.350 0.000 0.000 0.203 138 E C -1.149 175.580 176.600 0.216 0.000 1.013 138 E CA 0.089 56.546 56.400 0.095 0.000 0.927 138 E CB 0.470 30.213 29.700 0.073 0.000 1.012 138 E HN 0.628 nan 8.360 nan 0.000 0.482 139 W N 0.795 122.082 121.300 -0.022 0.000 1.982 139 W HA 0.317 4.977 4.660 0.000 0.000 0.299 139 W C -1.334 175.176 176.519 -0.015 0.000 1.011 139 W CA -0.713 56.624 57.345 -0.013 0.000 1.324 139 W CB 0.156 29.609 29.460 -0.011 0.000 1.372 139 W HN -0.363 nan 8.180 nan 0.000 0.323 140 T N 5.165 119.672 114.554 -0.078 0.000 2.767 140 T HA 0.654 5.004 4.350 0.000 0.000 0.284 140 T C -0.290 174.290 174.700 -0.200 0.000 0.973 140 T CA -0.240 61.749 62.100 -0.185 0.000 0.996 140 T CB 1.122 69.951 68.868 -0.065 0.000 0.927 140 T HN 0.173 nan 8.240 nan 0.000 0.456 141 L N 5.505 126.548 121.223 -0.299 0.000 2.362 141 L HA 0.527 4.867 4.340 0.000 0.000 0.271 141 L C -2.229 174.558 176.870 -0.138 0.000 1.002 141 L CA -2.630 52.074 54.840 -0.227 0.000 0.818 141 L CB 2.485 44.339 42.059 -0.341 0.000 1.298 141 L HN 0.363 nan 8.230 nan 0.000 0.420 142 P HA 0.176 nan 4.420 nan 0.000 0.280 142 P C -1.294 175.973 177.300 -0.055 0.000 1.244 142 P CA -0.392 62.681 63.100 -0.044 0.000 0.784 142 P CB 0.927 32.620 31.700 -0.011 0.000 0.913 143 E N 4.338 124.524 120.200 -0.023 0.000 2.183 143 E HA 0.264 4.614 4.350 0.000 0.000 0.250 143 E C -2.214 174.403 176.600 0.029 0.000 0.901 143 E CA -2.209 54.187 56.400 -0.008 0.000 0.741 143 E CB 1.211 30.916 29.700 0.007 0.000 1.182 143 E HN 0.381 nan 8.360 nan 0.000 0.425 144 P HA 0.083 nan 4.420 nan 0.000 0.276 144 P C -0.757 176.584 177.300 0.067 0.000 1.243 144 P CA 0.086 63.218 63.100 0.054 0.000 0.768 144 P CB 1.019 32.751 31.700 0.054 0.000 0.856 145 E N 1.629 121.884 120.200 0.092 0.000 2.383 145 E HA 0.379 4.729 4.350 0.000 0.000 0.275 145 E C -0.909 175.765 176.600 0.123 0.000 0.918 145 E CA -1.223 55.252 56.400 0.125 0.000 0.764 145 E CB 1.854 31.630 29.700 0.128 0.000 1.252 145 E HN 0.231 nan 8.360 nan 0.000 0.449 146 L N 1.541 122.852 121.223 0.146 0.000 2.417 146 L HA 0.601 4.942 4.340 0.000 0.000 0.268 146 L C -0.927 176.005 176.870 0.103 0.000 1.158 146 L CA 0.246 55.166 54.840 0.133 0.000 0.819 146 L CB 0.918 43.062 42.059 0.142 0.000 1.112 146 L HN 0.704 nan 8.230 nan 0.000 0.458 147 A N 4.175 127.047 122.820 0.087 0.000 2.515 147 A HA 0.736 5.056 4.320 0.000 0.000 0.298 147 A C -1.241 176.319 177.584 -0.039 0.000 1.059 147 A CA -0.205 51.838 52.037 0.009 0.000 0.698 147 A CB 1.638 20.621 19.000 -0.028 0.000 1.289 147 A HN 1.007 nan 8.150 nan 0.000 0.404 148 V N -0.239 119.596 119.914 -0.131 0.000 2.628 148 V HA 0.832 4.952 4.120 0.000 0.000 0.306 148 V C -0.271 175.694 176.094 -0.216 0.000 1.045 148 V CA -0.841 61.299 62.300 -0.268 0.000 0.905 148 V CB 1.318 32.926 31.823 -0.358 0.000 0.997 148 V HN 0.698 nan 8.190 nan 0.000 0.436 149 V N 5.068 124.848 119.914 -0.223 0.000 2.432 149 V HA 0.463 4.583 4.120 0.000 0.000 0.275 149 V C -0.106 175.899 176.094 -0.148 0.000 1.043 149 V CA -0.276 61.925 62.300 -0.164 0.000 0.925 149 V CB 0.898 32.647 31.823 -0.124 0.000 0.985 149 V HN 0.691 nan 8.190 nan 0.000 0.466 150 L N 4.815 125.967 121.223 -0.117 0.000 2.330 150 L HA 0.605 4.945 4.340 0.000 0.000 0.271 150 L C 0.084 176.913 176.870 -0.070 0.000 1.013 150 L CA -0.421 54.360 54.840 -0.099 0.000 0.816 150 L CB 1.734 43.733 42.059 -0.099 0.000 1.287 150 L HN 0.834 nan 8.230 nan 0.000 0.435 151 D N -0.840 119.525 120.400 -0.059 0.000 2.466 151 D HA 0.173 4.813 4.640 0.000 0.000 0.262 151 D C 0.894 177.166 176.300 -0.046 0.000 1.177 151 D CA -0.095 53.880 54.000 -0.043 0.000 1.035 151 D CB 0.546 41.327 40.800 -0.032 0.000 1.105 151 D HN 0.441 nan 8.370 nan 0.000 0.551 152 S N -0.543 115.136 115.700 -0.036 0.000 2.507 152 S HA -0.144 4.326 4.470 0.000 0.000 0.235 152 S C 0.931 175.501 174.600 -0.049 0.000 0.988 152 S CA 0.321 58.498 58.200 -0.039 0.000 0.944 152 S CB -0.515 62.669 63.200 -0.026 0.000 0.762 152 S HN 0.459 nan 8.310 nan 0.000 0.526 153 N N 1.341 120.013 118.700 -0.047 0.000 2.398 153 N HA 0.186 4.927 4.740 0.000 0.000 0.188 153 N C 1.339 176.813 175.510 -0.061 0.000 1.122 153 N CA 0.800 53.819 53.050 -0.050 0.000 0.866 153 N CB 0.234 38.697 38.487 -0.040 0.000 0.970 153 N HN 0.679 nan 8.380 nan 0.000 0.462 154 G N 0.931 109.690 108.800 -0.069 0.000 2.176 154 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 154 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 154 G C 0.187 175.045 174.900 -0.070 0.000 0.979 154 G CA 0.083 45.135 45.100 -0.079 0.000 0.641 154 G HN 0.403 nan 8.290 nan 0.000 0.530 155 K N 0.780 121.145 120.400 -0.059 0.000 2.368 155 K HA 0.456 4.776 4.320 0.000 0.000 0.282 155 K C 0.784 177.341 176.600 -0.072 0.000 1.035 155 K CA -0.620 55.636 56.287 -0.052 0.000 0.973 155 K CB 0.113 32.592 32.500 -0.035 0.000 0.957 155 K HN 0.267 nan 8.250 nan 0.000 0.474 156 I N 6.419 126.936 120.570 -0.088 0.000 2.517 156 I HA -0.091 4.079 4.170 0.000 0.000 0.285 156 I C 1.001 177.050 176.117 -0.114 0.000 1.106 156 I CA 0.151 61.357 61.300 -0.156 0.000 1.402 156 I CB 0.544 38.404 38.000 -0.232 0.000 1.399 156 I HN 0.632 nan 8.210 nan 0.000 0.535 157 L N 6.311 127.461 121.223 -0.121 0.000 2.616 157 L HA 0.429 4.769 4.340 0.000 0.000 0.229 157 L C 0.905 177.742 176.870 -0.054 0.000 1.110 157 L CA -0.068 54.741 54.840 -0.053 0.000 0.884 157 L CB -0.215 41.820 42.059 -0.040 0.000 1.115 157 L HN 0.862 nan 8.230 nan 0.000 0.481 158 G N -1.361 107.338 108.800 -0.168 0.000 2.337 158 G HA2 0.242 4.202 3.960 0.000 0.000 0.298 158 G HA3 0.242 4.202 3.960 0.000 0.000 0.298 158 G C -2.057 172.672 174.900 -0.285 0.000 1.335 158 G CA -0.742 44.296 45.100 -0.102 0.000 0.875 158 G HN -0.178 nan 8.290 nan 0.000 0.579 159 Y N -1.015 119.278 120.300 -0.011 0.000 2.598 159 Y HA 0.867 5.417 4.550 -0.000 0.000 0.340 159 Y C 0.688 176.598 175.900 0.016 0.000 1.038 159 Y CA -0.315 57.780 58.100 -0.009 0.000 1.100 159 Y CB 2.892 41.343 38.460 -0.015 0.000 1.281 159 Y HN 0.813 nan 8.280 nan 0.000 0.488 160 T N 0.807 115.475 114.554 0.189 0.000 2.749 160 T HA 0.513 4.863 4.350 0.000 0.000 0.310 160 T C -1.677 173.113 174.700 0.151 0.000 1.496 160 T CA -0.647 61.550 62.100 0.161 0.000 1.006 160 T CB 0.746 69.719 68.868 0.175 0.000 1.457 160 T HN 0.478 nan 8.240 nan 0.000 0.497 161 I N 2.841 123.505 120.570 0.157 0.000 2.428 161 I HA 0.513 4.683 4.170 0.000 0.000 0.289 161 I C 0.156 176.377 176.117 0.173 0.000 1.019 161 I CA -0.341 61.045 61.300 0.143 0.000 1.351 161 I CB 1.270 39.346 38.000 0.128 0.000 1.412 161 I HN 0.544 nan 8.210 nan 0.000 0.513 162 M N 5.596 125.279 119.600 0.138 0.000 2.386 162 M HA 0.342 4.822 4.480 0.000 0.000 0.293 162 M C -1.717 174.646 176.300 0.104 0.000 1.120 162 M CA -0.616 54.769 55.300 0.141 0.000 0.909 162 M CB 2.036 34.685 32.600 0.082 0.000 1.661 162 M HN 0.426 nan 8.290 nan 0.000 0.452 163 D N 3.128 123.587 120.400 0.099 0.000 2.412 163 D HA 0.153 4.794 4.640 0.000 0.000 0.224 163 D C -1.222 175.104 176.300 0.044 0.000 1.093 163 D CA 0.022 54.060 54.000 0.064 0.000 0.850 163 D CB 0.925 41.757 40.800 0.052 0.000 1.046 163 D HN 0.533 nan 8.370 nan 0.000 0.507 164 D N 4.185 124.613 120.400 0.046 0.000 2.470 164 D HA 0.048 4.688 4.640 0.000 0.000 0.226 164 D C -0.442 175.873 176.300 0.026 0.000 1.196 164 D CA -0.432 53.596 54.000 0.047 0.000 0.979 164 D CB 0.217 41.081 40.800 0.106 0.000 1.059 164 D HN 0.035 nan 8.370 nan 0.000 0.515 165 V N 3.033 122.947 119.914 0.001 0.000 2.446 165 V HA 0.146 4.267 4.120 0.000 0.000 0.276 165 V C 0.548 176.678 176.094 0.060 0.000 1.030 165 V CA -0.001 62.308 62.300 0.016 0.000 1.033 165 V CB 0.734 32.571 31.823 0.022 0.000 0.993 165 V HN 0.428 nan 8.190 nan 0.000 0.477 166 S N 3.793 119.499 115.700 0.010 0.000 2.605 166 S HA 0.643 5.113 4.470 0.000 0.000 0.308 166 S C 0.213 174.747 174.600 -0.110 0.000 1.113 166 S CA -0.466 57.720 58.200 -0.025 0.000 1.049 166 S CB 1.708 64.847 63.200 -0.102 0.000 1.001 166 S HN 0.993 nan 8.310 nan 0.000 0.480 167 A N 3.716 126.496 122.820 -0.068 0.000 2.544 167 A HA 0.289 4.609 4.320 0.000 0.000 0.301 167 A C 1.324 178.793 177.584 -0.191 0.000 1.368 167 A CA -0.353 51.595 52.037 -0.148 0.000 1.045 167 A CB -0.003 18.910 19.000 -0.145 0.000 1.129 167 A HN 0.703 nan 8.150 nan 0.000 0.540 168 R N 1.804 122.064 120.500 -0.399 0.000 2.119 168 R HA -0.097 4.243 4.340 0.000 0.000 0.222 168 R C 1.192 177.432 176.300 -0.100 0.000 1.088 168 R CA 1.436 57.224 56.100 -0.521 0.000 0.984 168 R CB -0.364 29.013 30.300 -1.538 0.000 0.884 168 R HN 0.891 nan 8.270 nan 0.000 0.447 169 D N 0.967 121.446 120.400 0.133 0.000 2.149 169 D HA -0.176 4.464 4.640 0.000 0.000 0.198 169 D C 1.979 178.382 176.300 0.173 0.000 0.990 169 D CA 1.032 55.213 54.000 0.303 0.000 0.839 169 D CB -0.597 40.373 40.800 0.285 0.000 0.948 169 D HN 0.220 nan 8.370 nan 0.000 0.460 170 L N 0.184 121.463 121.223 0.094 0.000 2.072 170 L HA -0.044 4.297 4.340 0.000 0.000 0.205 170 L C 2.829 179.827 176.870 0.212 0.000 1.079 170 L CA 1.269 56.182 54.840 0.122 0.000 0.752 170 L CB -0.673 41.397 42.059 0.017 0.000 0.906 170 L HN 0.055 nan 8.230 nan 0.000 0.436 171 E N 0.866 121.136 120.200 0.117 0.000 2.118 171 E HA -0.250 4.101 4.350 0.000 0.000 0.195 171 E C 2.186 178.874 176.600 0.148 0.000 0.992 171 E CA 1.327 57.792 56.400 0.109 0.000 0.804 171 E CB 0.053 29.775 29.700 0.037 0.000 0.741 171 E HN 0.445 nan 8.360 nan 0.000 0.458 172 A N 1.048 123.970 122.820 0.170 0.000 1.873 172 A HA -0.206 4.115 4.320 0.000 0.000 0.215 172 A C 1.948 179.625 177.584 0.155 0.000 1.186 172 A CA 1.574 53.726 52.037 0.192 0.000 0.616 172 A CB -0.548 18.600 19.000 0.247 0.000 0.823 172 A HN 0.335 nan 8.150 nan 0.000 0.442 173 E N -0.827 119.480 120.200 0.179 0.000 2.097 173 E HA -0.157 4.194 4.350 0.000 0.000 0.196 173 E C 0.097 176.735 176.600 0.065 0.000 1.000 173 E CA 1.085 57.588 56.400 0.172 0.000 0.804 173 E CB 0.021 29.902 29.700 0.302 0.000 0.740 173 E HN 0.480 nan 8.360 nan 0.000 0.454 174 N N -2.023 116.671 118.700 -0.009 0.000 2.554 174 N HA 0.047 4.787 4.740 0.000 0.000 0.271 174 N C -2.545 172.842 175.510 -0.205 0.000 1.081 174 N CA -1.141 51.743 53.050 -0.275 0.000 0.994 174 N CB 1.662 39.644 38.487 -0.842 0.000 1.641 174 N HN -0.267 nan 8.380 nan 0.000 0.511 175 P HA -0.018 nan 4.420 nan 0.000 0.228 175 P C 1.288 178.519 177.300 -0.115 0.000 1.151 175 P CA 0.646 63.685 63.100 -0.101 0.000 0.770 175 P CB 0.537 32.155 31.700 -0.138 0.000 0.786 176 L N -2.236 118.862 121.223 -0.207 0.000 2.465 176 L HA -0.067 4.273 4.340 0.000 0.000 0.224 176 L C 1.660 178.498 176.870 -0.053 0.000 1.145 176 L CA 0.821 55.564 54.840 -0.162 0.000 0.834 176 L CB -0.891 41.041 42.059 -0.211 0.000 0.944 176 L HN -0.046 nan 8.230 nan 0.000 0.451 177 Y N -1.158 119.140 120.300 -0.004 0.000 2.461 177 Y HA 0.011 4.561 4.550 0.000 0.000 0.277 177 Y C 1.793 177.686 175.900 -0.012 0.000 1.182 177 Y CA -0.690 57.407 58.100 -0.004 0.000 1.276 177 Y CB -0.448 38.010 38.460 -0.002 0.000 1.087 177 Y HN 0.055 nan 8.280 nan 0.000 0.519 178 L N 1.750 123.028 121.223 0.090 0.000 2.013 178 L HA -0.119 4.221 4.340 0.000 0.000 0.212 178 L C -0.705 176.175 176.870 0.016 0.000 1.073 178 L CA 2.103 56.949 54.840 0.009 0.000 0.753 178 L CB -1.442 40.575 42.059 -0.071 0.000 0.890 178 L HN 0.007 nan 8.230 nan 0.000 0.432 179 P HA -0.182 nan 4.420 nan 0.000 0.217 179 P C 1.452 178.817 177.300 0.107 0.000 1.150 179 P CA 1.409 64.562 63.100 0.088 0.000 0.832 179 P CB -0.083 31.675 31.700 0.098 0.000 0.787 180 Q N -0.402 119.458 119.800 0.100 0.000 2.170 180 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 180 Q C 2.169 178.211 176.000 0.069 0.000 0.976 180 Q CA 1.872 57.719 55.803 0.074 0.000 0.858 180 Q CB -0.451 28.298 28.738 0.019 0.000 0.907 180 Q HN 0.357 nan 8.270 nan 0.000 0.433 181 S N -0.316 115.425 115.700 0.068 0.000 2.461 181 S HA 0.030 4.500 4.470 0.000 0.000 0.228 181 S C 1.620 176.326 174.600 0.176 0.000 1.005 181 S CA 0.374 58.607 58.200 0.054 0.000 0.942 181 S CB 0.232 63.438 63.200 0.010 0.000 0.776 181 S HN 0.113 nan 8.310 nan 0.000 0.514 182 K N 0.616 121.115 120.400 0.165 0.000 2.365 182 K HA 0.422 4.743 4.320 0.000 0.000 0.195 182 K C 0.175 176.843 176.600 0.114 0.000 1.079 182 K CA 0.308 56.682 56.287 0.145 0.000 0.979 182 K CB 0.423 32.974 32.500 0.086 0.000 0.929 182 K HN 0.449 nan 8.250 nan 0.000 0.523 183 I N 2.146 122.832 120.570 0.192 0.000 2.437 183 I HA 0.276 4.446 4.170 0.000 0.000 0.279 183 I C -0.899 175.351 176.117 0.221 0.000 1.028 183 I CA -1.080 60.278 61.300 0.096 0.000 1.142 183 I CB 0.746 38.818 38.000 0.120 0.000 1.266 183 I HN 0.018 nan 8.210 nan 0.000 0.461 184 Y N 3.735 124.042 120.300 0.010 0.000 2.788 184 Y HA 0.749 5.299 4.550 0.000 0.000 0.335 184 Y C -0.650 175.254 175.900 0.006 0.000 1.287 184 Y CA -1.737 56.367 58.100 0.007 0.000 1.068 184 Y CB 0.683 39.142 38.460 -0.003 0.000 1.340 184 Y HN 0.381 nan 8.280 nan 0.000 0.449 185 A N 0.995 123.907 122.820 0.154 0.000 2.484 185 A HA 0.461 4.781 4.320 0.000 0.000 0.268 185 A C 1.272 178.854 177.584 -0.003 0.000 1.114 185 A CA 0.640 52.707 52.037 0.050 0.000 0.780 185 A CB -1.462 17.587 19.000 0.082 0.000 1.061 185 A HN 2.303 nan 8.150 nan 0.000 0.505 186 G N 0.889 109.625 108.800 -0.106 0.000 2.160 186 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 186 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 186 G C 0.907 175.657 174.900 -0.249 0.000 1.022 186 G CA 0.795 45.829 45.100 -0.109 0.000 0.741 186 G HN 2.151 nan 8.290 nan 0.000 0.508 187 C N -1.774 117.185 119.300 -0.568 0.000 2.618 187 C HA 0.685 5.145 4.460 0.000 0.000 0.264 187 C C 1.348 176.143 174.990 -0.324 0.000 1.334 187 C CA -0.580 57.947 59.018 -0.818 0.000 1.731 187 C CB -1.247 25.676 27.740 -1.361 0.000 1.852 187 C HN 1.075 nan 8.230 nan 0.000 0.566 188 C N 1.597 120.783 119.300 -0.189 0.000 2.698 188 C HA 0.831 5.291 4.460 0.000 0.000 0.309 188 C C -0.221 174.781 174.990 0.020 0.000 1.186 188 C CA 0.574 59.556 59.018 -0.059 0.000 1.474 188 C CB 0.823 28.530 27.740 -0.054 0.000 2.020 188 C HN 0.866 nan 8.230 nan 0.000 0.474 189 A N 4.109 126.980 122.820 0.083 0.000 2.515 189 A HA 0.995 5.315 4.320 0.000 0.000 0.298 189 A C -1.115 176.601 177.584 0.219 0.000 1.059 189 A CA -0.400 51.687 52.037 0.084 0.000 0.698 189 A CB 1.102 20.108 19.000 0.010 0.000 1.289 189 A HN 1.698 nan 8.150 nan 0.000 0.404 190 F N -0.539 119.420 119.950 0.015 0.000 2.741 190 F HA 0.882 5.409 4.527 -0.000 0.000 0.313 190 F C 0.295 176.131 175.800 0.059 0.000 1.153 190 F CA -0.168 57.852 58.000 0.032 0.000 0.931 190 F CB 0.791 39.798 39.000 0.012 0.000 1.335 190 F HN 2.099 nan 8.300 nan 0.000 0.460 191 G N 0.532 109.460 108.800 0.213 0.000 2.378 191 G HA2 -0.002 3.958 3.960 0.000 0.000 0.198 191 G HA3 -0.002 3.958 3.960 0.000 0.000 0.198 191 G C -2.755 172.201 174.900 0.094 0.000 1.223 191 G CA -0.312 44.853 45.100 0.107 0.000 1.088 191 G HN 0.714 nan 8.290 nan 0.000 0.530 192 P HA 0.167 nan 4.420 nan 0.000 0.233 192 P C 0.846 178.199 177.300 0.088 0.000 1.167 192 P CA 1.927 65.010 63.100 -0.030 0.000 0.770 192 P CB -0.056 31.450 31.700 -0.324 0.000 0.837 193 V N -3.477 116.510 119.914 0.121 0.000 3.074 193 V HA 0.584 4.704 4.120 0.000 0.000 0.314 193 V C -0.408 175.783 176.094 0.161 0.000 1.117 193 V CA -1.584 60.820 62.300 0.174 0.000 1.014 193 V CB 2.316 34.235 31.823 0.160 0.000 1.057 193 V HN -0.286 nan 8.190 nan 0.000 0.438 194 I N 2.795 123.451 120.570 0.144 0.000 2.362 194 I HA 0.516 4.686 4.170 0.000 0.000 0.289 194 I C -0.110 176.047 176.117 0.067 0.000 0.994 194 I CA -0.960 60.406 61.300 0.110 0.000 1.158 194 I CB 1.872 39.924 38.000 0.086 0.000 1.315 194 I HN 0.752 nan 8.210 nan 0.000 0.451 195 V N 2.962 122.926 119.914 0.083 0.000 2.509 195 V HA 0.521 4.641 4.120 0.000 0.000 0.284 195 V C 0.585 176.718 176.094 0.065 0.000 1.047 195 V CA -0.444 61.888 62.300 0.054 0.000 0.952 195 V CB 0.976 32.839 31.823 0.066 0.000 0.988 195 V HN 0.835 nan 8.190 nan 0.000 0.469 196 T N 1.798 116.332 114.554 -0.033 0.000 2.734 196 T HA 0.101 4.451 4.350 0.000 0.000 0.314 196 T C 1.321 176.114 174.700 0.155 0.000 1.057 196 T CA 0.593 62.680 62.100 -0.021 0.000 1.047 196 T CB 0.854 69.544 68.868 -0.297 0.000 0.991 196 T HN 0.954 nan 8.240 nan 0.000 0.540 197 S N 0.884 116.717 115.700 0.220 0.000 2.368 197 S HA -0.163 4.307 4.470 0.000 0.000 0.225 197 S C 1.711 176.441 174.600 0.217 0.000 1.030 197 S CA 1.701 60.083 58.200 0.303 0.000 0.999 197 S CB -0.998 62.338 63.200 0.227 0.000 0.844 197 S HN 0.951 nan 8.310 nan 0.000 0.459 198 D N 0.756 121.276 120.400 0.200 0.000 2.309 198 D HA -0.104 4.536 4.640 0.000 0.000 0.212 198 D C 1.447 177.801 176.300 0.089 0.000 0.968 198 D CA 0.674 54.759 54.000 0.142 0.000 0.882 198 D CB -0.590 40.313 40.800 0.172 0.000 0.918 198 D HN 0.410 nan 8.370 nan 0.000 0.503 199 E N -0.229 120.017 120.200 0.077 0.000 2.418 199 E HA 0.085 4.435 4.350 0.000 0.000 0.197 199 E C 0.416 176.998 176.600 -0.030 0.000 1.026 199 E CA 0.297 56.711 56.400 0.024 0.000 0.862 199 E CB 0.581 30.290 29.700 0.016 0.000 0.799 199 E HN 0.484 nan 8.360 nan 0.000 0.518 200 I N 1.430 121.958 120.570 -0.070 0.000 2.468 200 I HA 0.099 4.269 4.170 0.000 0.000 0.284 200 I C 0.896 176.936 176.117 -0.129 0.000 1.038 200 I CA -0.438 60.754 61.300 -0.180 0.000 1.083 200 I CB 1.686 39.405 38.000 -0.468 0.000 1.223 200 I HN -0.343 nan 8.210 nan 0.000 0.443 201 K N 2.829 123.184 120.400 -0.076 0.000 2.116 201 K HA 0.057 4.377 4.320 0.000 0.000 0.203 201 K C 0.428 177.008 176.600 -0.034 0.000 1.052 201 K CA 0.913 57.181 56.287 -0.032 0.000 0.952 201 K CB -0.165 32.329 32.500 -0.010 0.000 0.729 201 K HN 0.433 nan 8.250 nan 0.000 0.446 202 N N 0.257 118.918 118.700 -0.065 0.000 2.519 202 N HA 0.147 4.887 4.740 0.000 0.000 0.286 202 N C -2.365 173.063 175.510 -0.137 0.000 1.079 202 N CA -1.699 51.325 53.050 -0.043 0.000 0.878 202 N CB 1.845 40.349 38.487 0.029 0.000 1.375 202 N HN -0.232 nan 8.380 nan 0.000 0.514 203 P HA -0.021 nan 4.420 nan 0.000 0.229 203 P C 0.212 177.304 177.300 -0.347 0.000 1.160 203 P CA 0.934 63.788 63.100 -0.411 0.000 0.777 203 P CB 0.065 31.459 31.700 -0.509 0.000 0.814 204 Y N -0.574 119.728 120.300 0.003 0.000 2.470 204 Y HA 0.245 4.795 4.550 0.000 0.000 0.284 204 Y C 1.202 177.120 175.900 0.030 0.000 1.188 204 Y CA -0.085 58.032 58.100 0.027 0.000 1.269 204 Y CB 0.292 38.766 38.460 0.023 0.000 1.094 204 Y HN -0.091 nan 8.280 nan 0.000 0.518 205 S N 1.348 117.106 115.700 0.098 0.000 2.216 205 S HA 0.553 5.023 4.470 0.000 0.000 0.156 205 S C -1.170 173.446 174.600 0.026 0.000 1.665 205 S CA -0.416 57.826 58.200 0.070 0.000 1.262 205 S CB -0.600 62.634 63.200 0.057 0.000 1.207 205 S HN 0.249 nan 8.310 nan 0.000 0.427 206 L N 2.177 123.422 121.223 0.037 0.000 2.455 206 L HA 0.568 4.908 4.340 0.000 0.000 0.264 206 L C -1.083 175.812 176.870 0.041 0.000 0.968 206 L CA -0.892 53.958 54.840 0.017 0.000 0.827 206 L CB 2.196 44.247 42.059 -0.014 0.000 1.317 206 L HN 0.348 nan 8.230 nan 0.000 0.407 207 D N 4.079 124.497 120.400 0.029 0.000 2.313 207 D HA 0.439 5.079 4.640 0.000 0.000 0.239 207 D C -0.343 175.976 176.300 0.032 0.000 1.142 207 D CA 0.096 54.115 54.000 0.030 0.000 0.847 207 D CB 1.934 42.746 40.800 0.020 0.000 1.082 207 D HN 0.253 nan 8.370 nan 0.000 0.480 208 I N 1.854 122.445 120.570 0.035 0.000 2.354 208 I HA 0.213 4.383 4.170 0.000 0.000 0.292 208 I C 0.150 176.284 176.117 0.030 0.000 0.989 208 I CA -0.314 61.008 61.300 0.037 0.000 1.188 208 I CB 1.638 39.662 38.000 0.039 0.000 1.342 208 I HN 0.026 nan 8.210 nan 0.000 0.457 209 T N 6.915 121.494 114.554 0.041 0.000 2.881 209 T HA 0.498 4.848 4.350 0.000 0.000 0.290 209 T C -0.854 173.888 174.700 0.070 0.000 1.000 209 T CA -0.444 61.682 62.100 0.043 0.000 0.978 209 T CB 2.062 70.946 68.868 0.028 0.000 0.997 209 T HN 0.273 nan 8.240 nan 0.000 0.443 210 L N 3.522 124.807 121.223 0.103 0.000 2.342 210 L HA 0.601 4.941 4.340 0.000 0.000 0.276 210 L C -0.777 176.205 176.870 0.188 0.000 0.997 210 L CA -0.330 54.606 54.840 0.159 0.000 0.838 210 L CB 0.737 42.928 42.059 0.220 0.000 1.224 210 L HN 0.461 nan 8.230 nan 0.000 0.416 211 K N 5.906 126.393 120.400 0.145 0.000 2.182 211 K HA 0.666 4.986 4.320 0.000 0.000 0.262 211 K C -1.118 175.590 176.600 0.180 0.000 0.957 211 K CA -0.498 55.875 56.287 0.142 0.000 0.842 211 K CB 2.031 34.582 32.500 0.084 0.000 1.099 211 K HN 0.547 nan 8.250 nan 0.000 0.438 212 I N 2.494 123.203 120.570 0.232 0.000 2.465 212 I HA 0.290 4.460 4.170 0.000 0.000 0.291 212 I C -0.772 175.479 176.117 0.223 0.000 1.014 212 I CA -1.231 60.209 61.300 0.233 0.000 1.093 212 I CB 2.045 40.235 38.000 0.317 0.000 1.267 212 I HN 0.177 nan 8.210 nan 0.000 0.431 213 V N 6.527 126.533 119.914 0.154 0.000 2.326 213 V HA 0.430 4.550 4.120 0.000 0.000 0.281 213 V C -0.071 176.066 176.094 0.072 0.000 1.015 213 V CA -0.579 61.792 62.300 0.118 0.000 0.823 213 V CB 1.379 33.248 31.823 0.078 0.000 1.009 213 V HN 0.664 nan 8.190 nan 0.000 0.436 214 R N 3.120 123.659 120.500 0.065 0.000 2.445 214 R HA 0.414 4.754 4.340 0.000 0.000 0.308 214 R C 0.087 176.375 176.300 -0.021 0.000 0.961 214 R CA -0.469 55.601 56.100 -0.050 0.000 0.862 214 R CB 0.825 30.966 30.300 -0.264 0.000 1.144 214 R HN 0.793 nan 8.270 nan 0.000 0.447 215 E N 2.758 122.938 120.200 -0.034 0.000 2.106 215 E HA -0.305 4.045 4.350 0.000 0.000 0.175 215 E C 0.529 177.133 176.600 0.006 0.000 1.448 215 E CA 0.820 57.209 56.400 -0.017 0.000 0.672 215 E CB -1.024 28.659 29.700 -0.028 0.000 1.057 215 E HN 1.141 nan 8.360 nan 0.000 0.321 216 G N -0.081 108.728 108.800 0.015 0.000 2.284 216 G HA2 -0.331 3.629 3.960 0.000 0.000 0.247 216 G HA3 -0.331 3.629 3.960 0.000 0.000 0.247 216 G C 0.230 175.152 174.900 0.036 0.000 1.012 216 G CA 0.543 45.656 45.100 0.022 0.000 0.618 216 G HN 0.256 nan 8.290 nan 0.000 0.521 217 R N 0.027 120.559 120.500 0.053 0.000 2.778 217 R HA 0.625 4.965 4.340 0.000 0.000 0.277 217 R C 0.064 176.430 176.300 0.111 0.000 0.977 217 R CA -0.922 55.222 56.100 0.073 0.000 0.950 217 R CB 1.278 31.627 30.300 0.082 0.000 1.165 217 R HN 0.212 nan 8.270 nan 0.000 0.474 218 V N 3.798 123.770 119.914 0.096 0.000 2.409 218 V HA -0.033 4.087 4.120 0.000 0.000 0.270 218 V C 1.253 177.450 176.094 0.172 0.000 1.019 218 V CA 0.502 62.868 62.300 0.110 0.000 1.066 218 V CB -0.540 31.308 31.823 0.041 0.000 1.021 218 V HN 0.704 nan 8.190 nan 0.000 0.476 219 F N 5.863 125.857 119.950 0.074 0.000 2.569 219 F HA 0.351 4.878 4.527 0.000 0.000 0.295 219 F C 0.466 176.378 175.800 0.187 0.000 1.115 219 F CA 0.039 58.101 58.000 0.102 0.000 1.450 219 F CB 0.482 39.540 39.000 0.098 0.000 1.107 219 F HN 0.420 nan 8.300 nan 0.000 0.563 220 F N 0.939 120.858 119.950 -0.051 0.000 2.650 220 F HA 0.402 4.929 4.527 0.000 0.000 0.310 220 F C -1.186 174.596 175.800 -0.029 0.000 1.112 220 F CA -0.701 57.225 58.000 -0.123 0.000 0.986 220 F CB 1.177 40.096 39.000 -0.135 0.000 1.285 220 F HN -0.162 nan 8.300 nan 0.000 0.440 221 E N 3.106 122.773 120.200 -0.887 0.000 2.367 221 E HA 0.787 5.138 4.350 0.000 0.000 0.273 221 E C -1.287 174.703 176.600 -1.016 0.000 0.903 221 E CA -1.163 54.861 56.400 -0.627 0.000 0.764 221 E CB 2.522 32.045 29.700 -0.295 0.000 1.252 221 E HN 1.083 nan 8.360 nan 0.000 0.446 222 G N 0.809 109.362 108.800 -0.411 0.000 2.442 222 G HA2 0.449 4.409 3.960 0.000 0.000 0.296 222 G HA3 0.449 4.409 3.960 0.000 0.000 0.296 222 G C -1.366 173.524 174.900 -0.016 0.000 1.564 222 G CA -0.094 44.879 45.100 -0.212 0.000 0.828 222 G HN 0.631 nan 8.290 nan 0.000 0.571 223 S N -1.704 113.986 115.700 -0.017 0.000 2.671 223 S HA 0.920 5.390 4.470 0.000 0.000 0.277 223 S C -1.233 173.359 174.600 -0.013 0.000 1.165 223 S CA -0.489 57.709 58.200 -0.002 0.000 0.822 223 S CB 1.932 65.128 63.200 -0.007 0.000 1.150 223 S HN 2.323 nan 8.310 nan 0.000 0.479 224 V N 0.704 120.608 119.914 -0.016 0.000 3.106 224 V HA 0.457 4.577 4.120 0.000 0.000 0.280 224 V C -1.822 174.278 176.094 0.011 0.000 1.525 224 V CA -0.653 61.633 62.300 -0.022 0.000 0.999 224 V CB 1.913 33.682 31.823 -0.091 0.000 1.186 224 V HN 1.127 nan 8.190 nan 0.000 0.448 225 N N 2.155 120.886 118.700 0.052 0.000 2.495 225 N HA 0.282 5.022 4.740 0.000 0.000 0.280 225 N C 0.975 176.599 175.510 0.191 0.000 1.168 225 N CA 0.415 53.522 53.050 0.095 0.000 0.978 225 N CB 2.113 40.651 38.487 0.084 0.000 1.191 225 N HN 0.975 nan 8.380 nan 0.000 0.497 226 T N -0.943 113.739 114.554 0.215 0.000 3.160 226 T HA -0.071 4.279 4.350 0.000 0.000 0.257 226 T C 1.063 175.949 174.700 0.309 0.000 1.147 226 T CA 0.395 62.687 62.100 0.320 0.000 1.064 226 T CB -0.554 68.438 68.868 0.205 0.000 0.949 226 T HN 0.639 nan 8.240 nan 0.000 0.526 227 N N 1.303 120.142 118.700 0.232 0.000 2.494 227 N HA -0.029 4.711 4.740 0.000 0.000 0.182 227 N C 1.453 177.066 175.510 0.172 0.000 1.076 227 N CA 0.319 53.477 53.050 0.180 0.000 0.908 227 N CB -0.187 38.373 38.487 0.122 0.000 0.967 227 N HN 0.204 nan 8.380 nan 0.000 0.449 228 K N -0.033 120.520 120.400 0.255 0.000 2.459 228 K HA 0.072 4.392 4.320 0.000 0.000 0.193 228 K C 0.410 177.196 176.600 0.310 0.000 1.030 228 K CA -0.090 56.373 56.287 0.294 0.000 1.026 228 K CB -0.086 32.611 32.500 0.329 0.000 0.809 228 K HN 0.410 nan 8.250 nan 0.000 0.504 229 M N 1.904 121.584 119.600 0.135 0.000 2.251 229 M HA 0.002 4.482 4.480 0.000 0.000 0.346 229 M C 0.744 176.991 176.300 -0.088 0.000 1.499 229 M CA 0.209 55.328 55.300 -0.301 0.000 1.128 229 M CB 0.527 32.946 32.600 -0.302 0.000 1.809 229 M HN -0.131 nan 8.290 nan 0.000 0.464 230 R N 2.648 123.118 120.500 -0.051 0.000 2.123 230 R HA 0.111 4.451 4.340 0.000 0.000 0.209 230 R C 0.414 176.675 176.300 -0.065 0.000 1.078 230 R CA 0.449 56.540 56.100 -0.015 0.000 1.028 230 R CB -0.252 30.110 30.300 0.103 0.000 0.939 230 R HN 0.553 nan 8.270 nan 0.000 0.463 231 R N 3.746 124.218 120.500 -0.046 0.000 2.343 231 R HA 0.001 4.341 4.340 0.000 0.000 0.326 231 R C -0.287 176.015 176.300 0.003 0.000 1.055 231 R CA 0.182 56.261 56.100 -0.035 0.000 0.961 231 R CB 0.127 30.424 30.300 -0.006 0.000 0.978 231 R HN 0.063 nan 8.270 nan 0.000 0.443 232 K N 4.064 124.470 120.400 0.010 0.000 2.295 232 K HA 0.083 4.403 4.320 0.000 0.000 0.270 232 K C 0.548 177.237 176.600 0.148 0.000 1.011 232 K CA -0.388 55.957 56.287 0.096 0.000 0.953 232 K CB 0.774 33.285 32.500 0.019 0.000 0.956 232 K HN 0.503 nan 8.250 nan 0.000 0.477 233 I N 1.043 121.756 120.570 0.238 0.000 2.252 233 I HA -0.243 3.927 4.170 0.000 0.000 0.245 233 I C 2.634 178.802 176.117 0.085 0.000 1.102 233 I CA 1.265 62.642 61.300 0.128 0.000 1.385 233 I CB -0.310 37.743 38.000 0.089 0.000 1.064 233 I HN 0.875 nan 8.210 nan 0.000 0.414 234 E N 1.242 121.502 120.200 0.100 0.000 2.130 234 E HA -0.314 4.036 4.350 0.000 0.000 0.196 234 E C 2.014 178.642 176.600 0.047 0.000 0.998 234 E CA 1.611 58.044 56.400 0.056 0.000 0.806 234 E CB -0.022 29.714 29.700 0.061 0.000 0.738 234 E HN 0.539 nan 8.360 nan 0.000 0.459 235 E N 0.003 120.248 120.200 0.076 0.000 2.072 235 E HA -0.197 4.153 4.350 0.000 0.000 0.191 235 E C 2.172 178.878 176.600 0.176 0.000 0.985 235 E CA 0.917 57.388 56.400 0.119 0.000 0.801 235 E CB 0.060 29.836 29.700 0.127 0.000 0.750 235 E HN 0.360 nan 8.360 nan 0.000 0.452 236 Q N 0.065 119.934 119.800 0.116 0.000 2.124 236 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 236 Q C 2.255 178.288 176.000 0.055 0.000 0.977 236 Q CA 1.344 57.205 55.803 0.097 0.000 0.850 236 Q CB -0.058 28.711 28.738 0.052 0.000 0.901 236 Q HN 0.403 nan 8.270 nan 0.000 0.429 237 I N 0.456 121.033 120.570 0.012 0.000 2.353 237 I HA -0.261 3.909 4.170 0.000 0.000 0.248 237 I C 2.656 178.732 176.117 -0.067 0.000 1.119 237 I CA 0.921 62.193 61.300 -0.048 0.000 1.417 237 I CB -0.277 37.690 38.000 -0.055 0.000 1.078 237 I HN 0.283 nan 8.210 nan 0.000 0.421 238 Q N 0.660 120.429 119.800 -0.052 0.000 2.050 238 Q HA -0.237 4.104 4.340 0.000 0.000 0.202 238 Q C 2.208 178.079 176.000 -0.215 0.000 0.980 238 Q CA 1.988 57.702 55.803 -0.148 0.000 0.840 238 Q CB -0.133 28.489 28.738 -0.193 0.000 0.898 238 Q HN 0.515 nan 8.270 nan 0.000 0.424 239 Y N 0.009 120.265 120.300 -0.074 0.000 2.373 239 Y HA -0.178 4.372 4.550 0.000 0.000 0.293 239 Y C 2.067 177.886 175.900 -0.135 0.000 1.129 239 Y CA 0.676 58.730 58.100 -0.077 0.000 1.226 239 Y CB -0.010 38.426 38.460 -0.040 0.000 1.000 239 Y HN 0.222 nan 8.280 nan 0.000 0.549 240 L N 1.115 122.304 121.223 -0.058 0.000 1.994 240 L HA -0.176 4.164 4.340 0.000 0.000 0.208 240 L C 1.995 178.662 176.870 -0.339 0.000 1.071 240 L CA 1.893 56.563 54.840 -0.283 0.000 0.745 240 L CB -0.842 41.024 42.059 -0.321 0.000 0.892 240 L HN 0.374 nan 8.230 nan 0.000 0.431 241 I N -2.258 118.171 120.570 -0.236 0.000 3.684 241 I HA 0.071 4.241 4.170 0.000 0.000 0.304 241 I C 1.178 177.200 176.117 -0.159 0.000 1.278 241 I CA -0.172 61.005 61.300 -0.205 0.000 1.272 241 I CB -0.582 37.322 38.000 -0.160 0.000 1.029 241 I HN 0.130 nan 8.210 nan 0.000 0.458 242 R N 2.977 123.386 120.500 -0.152 0.000 2.404 242 R HA -0.042 4.298 4.340 0.000 0.000 0.315 242 R C -0.212 176.036 176.300 -0.088 0.000 1.032 242 R CA 0.466 56.490 56.100 -0.126 0.000 0.992 242 R CB -0.029 30.188 30.300 -0.139 0.000 0.959 242 R HN 0.374 nan 8.270 nan 0.000 0.428 243 D N 1.809 122.165 120.400 -0.073 0.000 2.955 243 D HA -0.248 4.392 4.640 0.000 0.000 0.226 243 D C -0.983 175.289 176.300 -0.046 0.000 1.178 243 D CA 1.382 55.353 54.000 -0.048 0.000 0.808 243 D CB -0.761 40.021 40.800 -0.030 0.000 1.099 243 D HN 0.630 nan 8.370 nan 0.000 0.421 244 N N 0.167 118.822 118.700 -0.074 0.000 2.710 244 N HA 0.204 4.944 4.740 0.000 0.000 0.244 244 N C -2.831 172.619 175.510 -0.100 0.000 1.321 244 N CA -1.237 51.761 53.050 -0.086 0.000 0.758 244 N CB 1.304 39.700 38.487 -0.152 0.000 1.284 244 N HN -0.197 nan 8.380 nan 0.000 0.530 245 P HA 0.251 nan 4.420 nan 0.000 0.271 245 P C -0.325 176.957 177.300 -0.030 0.000 1.216 245 P CA -0.200 62.872 63.100 -0.046 0.000 0.771 245 P CB 0.874 32.561 31.700 -0.022 0.000 0.864 246 I N 0.749 121.294 120.570 -0.043 0.000 2.603 246 I HA 0.626 4.796 4.170 0.000 0.000 0.300 246 I C -2.566 173.556 176.117 0.009 0.000 1.017 246 I CA -3.368 57.929 61.300 -0.005 0.000 1.098 246 I CB 2.207 40.167 38.000 -0.068 0.000 1.279 246 I HN 0.088 nan 8.210 nan 0.000 0.437 247 P HA 0.144 nan 4.420 nan 0.000 0.274 247 P C -1.002 176.304 177.300 0.009 0.000 1.246 247 P CA -0.196 62.921 63.100 0.027 0.000 0.795 247 P CB 0.549 32.277 31.700 0.047 0.000 1.006 248 D N -0.025 120.376 120.400 0.001 0.000 2.425 248 D HA 0.278 4.918 4.640 0.000 0.000 0.247 248 D C 1.510 177.804 176.300 -0.010 0.000 1.147 248 D CA 1.362 55.356 54.000 -0.010 0.000 0.879 248 D CB -0.031 40.764 40.800 -0.008 0.000 1.179 248 D HN 0.722 nan 8.370 nan 0.000 0.456 249 G N 1.994 110.779 108.800 -0.026 0.000 2.159 249 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 249 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 249 G C 0.548 175.418 174.900 -0.051 0.000 0.986 249 G CA 0.061 45.138 45.100 -0.037 0.000 0.651 249 G HN 0.557 nan 8.290 nan 0.000 0.523 250 T N 1.160 115.694 114.554 -0.033 0.000 2.916 250 T HA 0.481 4.832 4.350 0.000 0.000 0.303 250 T C 0.784 175.438 174.700 -0.077 0.000 1.025 250 T CA 0.476 62.565 62.100 -0.019 0.000 1.142 250 T CB 1.154 70.039 68.868 0.028 0.000 0.947 250 T HN 0.324 nan 8.240 nan 0.000 0.544 251 I N 3.314 123.819 120.570 -0.109 0.000 2.412 251 I HA 0.401 4.571 4.170 0.000 0.000 0.296 251 I C -0.594 175.460 176.117 -0.104 0.000 0.987 251 I CA -0.933 60.263 61.300 -0.173 0.000 1.180 251 I CB 1.605 39.400 38.000 -0.341 0.000 1.340 251 I HN 0.321 nan 8.210 nan 0.000 0.455 252 L N 6.367 127.527 121.223 -0.106 0.000 2.319 252 L HA 0.462 4.803 4.340 0.000 0.000 0.281 252 L C -0.197 176.625 176.870 -0.080 0.000 1.005 252 L CA 0.144 54.940 54.840 -0.074 0.000 0.828 252 L CB 1.569 43.584 42.059 -0.072 0.000 1.227 252 L HN 0.541 nan 8.230 nan 0.000 0.415 253 T N 1.963 116.467 114.554 -0.083 0.000 2.845 253 T HA 0.403 4.753 4.350 0.000 0.000 0.288 253 T C 0.816 175.515 174.700 -0.001 0.000 0.980 253 T CA 0.238 62.315 62.100 -0.037 0.000 1.071 253 T CB 0.609 69.457 68.868 -0.033 0.000 0.941 253 T HN 0.794 nan 8.240 nan 0.000 0.487 254 T N 1.116 115.704 114.554 0.056 0.000 3.258 254 T HA 0.559 4.909 4.350 0.000 0.000 0.263 254 T C 0.862 175.648 174.700 0.144 0.000 0.983 254 T CA 0.117 62.263 62.100 0.076 0.000 0.907 254 T CB -0.743 68.163 68.868 0.063 0.000 1.096 254 T HN 1.281 nan 8.240 nan 0.000 0.556 255 G N 0.542 109.454 108.800 0.188 0.000 2.733 255 G HA2 0.018 3.978 3.960 0.000 0.000 0.686 255 G HA3 0.018 3.978 3.960 0.000 0.000 0.686 255 G C -0.463 174.654 174.900 0.361 0.000 1.373 255 G CA -0.452 44.810 45.100 0.270 0.000 0.838 255 G HN 0.697 nan 8.290 nan 0.000 0.588 256 T N -0.486 114.236 114.554 0.279 0.000 2.918 256 T HA 0.759 5.109 4.350 0.000 0.000 0.286 256 T C 1.233 175.887 174.700 -0.078 0.000 1.026 256 T CA 0.682 62.846 62.100 0.106 0.000 1.031 256 T CB 1.483 70.370 68.868 0.032 0.000 1.046 256 T HN 1.947 nan 8.240 nan 0.000 0.479 257 A N 3.685 126.183 122.820 -0.537 0.000 2.140 257 A HA 0.461 4.781 4.320 0.000 0.000 0.209 257 A C 0.610 178.055 177.584 -0.232 0.000 1.181 257 A CA 0.069 51.757 52.037 -0.581 0.000 0.824 257 A CB -0.070 18.276 19.000 -1.090 0.000 0.879 257 A HN 0.746 nan 8.150 nan 0.000 0.480 258 I N 1.288 121.767 120.570 -0.153 0.000 2.342 258 I HA 0.356 4.526 4.170 0.000 0.000 0.291 258 I C -1.099 174.990 176.117 -0.047 0.000 1.010 258 I CA -0.414 60.866 61.300 -0.033 0.000 1.308 258 I CB 1.747 39.774 38.000 0.044 0.000 1.400 258 I HN -0.136 nan 8.210 nan 0.000 0.488 259 V N 7.522 127.414 119.914 -0.036 0.000 2.501 259 V HA 0.270 4.390 4.120 0.000 0.000 0.277 259 V C -2.060 173.969 176.094 -0.109 0.000 1.004 259 V CA -1.280 60.969 62.300 -0.084 0.000 0.862 259 V CB 1.174 32.970 31.823 -0.046 0.000 1.035 259 V HN 0.628 nan 8.190 nan 0.000 0.448 260 P HA 0.286 nan 4.420 nan 0.000 0.271 260 P C 0.562 177.855 177.300 -0.012 0.000 1.238 260 P CA 0.229 63.087 63.100 -0.404 0.000 0.794 260 P CB 0.575 31.817 31.700 -0.763 0.000 0.959 261 G N -0.038 108.777 108.800 0.024 0.000 2.543 261 G HA2 0.115 4.075 3.960 0.000 0.000 0.290 261 G HA3 0.115 4.075 3.960 0.000 0.000 0.290 261 G C 0.812 175.723 174.900 0.018 0.000 1.310 261 G CA -0.481 44.647 45.100 0.047 0.000 1.025 261 G HN 0.302 nan 8.290 nan 0.000 0.502 262 R N 0.015 120.313 120.500 -0.335 0.000 2.127 262 R HA -0.105 4.235 4.340 0.000 0.000 0.238 262 R C 2.069 178.074 176.300 -0.492 0.000 1.134 262 R CA 1.723 57.277 56.100 -0.910 0.000 0.975 262 R CB -0.200 29.614 30.300 -0.810 0.000 0.865 262 R HN 0.789 nan 8.270 nan 0.000 0.447 263 D N -0.077 120.212 120.400 -0.185 0.000 2.317 263 D HA -0.105 4.535 4.640 0.000 0.000 0.211 263 D C 0.343 176.729 176.300 0.142 0.000 0.966 263 D CA 0.613 54.596 54.000 -0.027 0.000 0.876 263 D CB 0.014 40.811 40.800 -0.006 0.000 0.927 263 D HN -0.065 nan 8.370 nan 0.000 0.519 264 K N 1.498 121.985 120.400 0.145 0.000 3.041 264 K HA 0.294 4.614 4.320 0.000 0.000 0.243 264 K C 0.549 177.368 176.600 0.364 0.000 1.167 264 K CA -0.259 56.178 56.287 0.250 0.000 1.235 264 K CB 0.403 32.879 32.500 -0.041 0.000 1.205 264 K HN 0.120 nan 8.250 nan 0.000 0.448 265 G N 1.001 110.039 108.800 0.398 0.000 2.380 265 G HA2 0.250 4.210 3.960 0.000 0.000 0.262 265 G HA3 0.250 4.210 3.960 0.000 0.000 0.262 265 G C -0.051 174.976 174.900 0.213 0.000 1.243 265 G CA -0.552 44.770 45.100 0.370 0.000 0.865 265 G HN 0.135 nan 8.290 nan 0.000 0.513 266 L N 1.368 122.668 121.223 0.128 0.000 2.499 266 L HA 0.274 4.614 4.340 0.000 0.000 0.281 266 L C 0.963 177.851 176.870 0.030 0.000 1.234 266 L CA 0.684 55.566 54.840 0.068 0.000 0.839 266 L CB 0.492 42.575 42.059 0.040 0.000 1.104 266 L HN 0.817 nan 8.230 nan 0.000 0.500 267 K N -0.274 120.120 120.400 -0.011 0.000 2.533 267 K HA 0.446 4.766 4.320 0.000 0.000 0.284 267 K C -1.263 175.315 176.600 -0.036 0.000 1.025 267 K CA -1.144 55.127 56.287 -0.026 0.000 0.900 267 K CB 0.561 33.035 32.500 -0.043 0.000 1.519 267 K HN 0.178 nan 8.250 nan 0.000 0.432 268 D N 1.412 121.792 120.400 -0.033 0.000 2.571 268 D HA -0.036 4.605 4.640 0.000 0.000 0.231 268 D C -0.125 176.151 176.300 -0.039 0.000 1.133 268 D CA 1.553 55.534 54.000 -0.031 0.000 0.862 268 D CB 0.334 41.117 40.800 -0.028 0.000 1.179 268 D HN 0.647 nan 8.370 nan 0.000 0.474 269 E N -0.019 120.161 120.200 -0.033 0.000 4.028 269 E HA -0.191 4.159 4.350 0.000 0.000 0.343 269 E C -0.344 176.237 176.600 -0.032 0.000 0.700 269 E CA 0.767 57.147 56.400 -0.033 0.000 1.288 269 E CB -1.326 28.354 29.700 -0.034 0.000 1.677 269 E HN 0.576 nan 8.360 nan 0.000 0.424 270 D N 0.170 120.550 120.400 -0.033 0.000 2.363 270 D HA 0.293 4.933 4.640 0.000 0.000 0.240 270 D C 0.821 177.118 176.300 -0.004 0.000 1.236 270 D CA 0.142 54.130 54.000 -0.019 0.000 0.927 270 D CB 0.588 41.382 40.800 -0.011 0.000 1.150 270 D HN -0.027 nan 8.370 nan 0.000 0.458 271 I N 0.686 121.268 120.570 0.019 0.000 2.582 271 I HA 0.206 4.376 4.170 0.000 0.000 0.292 271 I C -0.687 175.458 176.117 0.047 0.000 1.066 271 I CA -0.718 60.594 61.300 0.020 0.000 1.053 271 I CB 1.942 39.959 38.000 0.028 0.000 1.241 271 I HN -0.016 nan 8.210 nan 0.000 0.421 272 V N 5.886 125.820 119.914 0.033 0.000 2.350 272 V HA 0.345 4.465 4.120 0.000 0.000 0.285 272 V C -0.017 176.113 176.094 0.061 0.000 1.014 272 V CA -0.709 61.625 62.300 0.056 0.000 0.831 272 V CB 1.577 33.425 31.823 0.041 0.000 1.000 272 V HN 0.636 nan 8.190 nan 0.000 0.433 273 E N 5.368 125.618 120.200 0.083 0.000 2.175 273 E HA 0.666 5.017 4.350 0.000 0.000 0.278 273 E C -1.100 175.556 176.600 0.093 0.000 0.969 273 E CA -0.524 55.930 56.400 0.090 0.000 0.796 273 E CB 2.535 32.288 29.700 0.087 0.000 1.104 273 E HN 0.540 nan 8.360 nan 0.000 0.395 274 I N 1.776 122.403 120.570 0.096 0.000 2.499 274 I HA 0.267 4.437 4.170 0.000 0.000 0.288 274 I C -0.530 175.637 176.117 0.084 0.000 1.048 274 I CA -0.537 60.816 61.300 0.089 0.000 1.062 274 I CB 2.366 40.418 38.000 0.088 0.000 1.238 274 I HN 0.327 nan 8.210 nan 0.000 0.426 275 T N 6.626 121.221 114.554 0.069 0.000 2.841 275 T HA 0.709 5.059 4.350 0.000 0.000 0.283 275 T C -0.440 174.290 174.700 0.051 0.000 1.000 275 T CA -0.428 61.706 62.100 0.056 0.000 0.977 275 T CB 1.620 70.514 68.868 0.044 0.000 0.979 275 T HN 0.282 nan 8.240 nan 0.000 0.446 276 I N 1.712 122.310 120.570 0.047 0.000 2.619 276 I HA 0.292 4.463 4.170 0.000 0.000 0.292 276 I C 0.139 176.271 176.117 0.024 0.000 1.100 276 I CA -1.034 60.289 61.300 0.039 0.000 1.043 276 I CB 2.361 40.392 38.000 0.051 0.000 1.239 276 I HN 0.556 nan 8.210 nan 0.000 0.420 277 S N 5.603 121.310 115.700 0.012 0.000 2.563 277 S HA 0.020 4.490 4.470 0.000 0.000 0.294 277 S C 0.821 175.414 174.600 -0.011 0.000 1.279 277 S CA -0.053 58.148 58.200 0.000 0.000 1.069 277 S CB 0.027 63.224 63.200 -0.006 0.000 0.828 277 S HN 0.877 nan 8.310 nan 0.000 0.497 278 N N -0.213 118.484 118.700 -0.006 0.000 2.961 278 N HA -0.195 4.545 4.740 0.000 0.000 0.223 278 N C 0.546 176.060 175.510 0.006 0.000 0.866 278 N CA 1.826 54.871 53.050 -0.009 0.000 1.030 278 N CB -1.297 37.170 38.487 -0.034 0.000 1.037 278 N HN 0.613 nan 8.380 nan 0.000 0.608 279 I N -0.019 120.562 120.570 0.019 0.000 2.834 279 I HA 0.310 4.480 4.170 0.000 0.000 0.239 279 I C 1.648 177.793 176.117 0.047 0.000 1.073 279 I CA 1.236 62.561 61.300 0.043 0.000 1.459 279 I CB -0.013 38.024 38.000 0.061 0.000 1.288 279 I HN 0.361 nan 8.210 nan 0.000 0.455 280 G N -0.187 108.636 108.800 0.038 0.000 2.403 280 G HA2 0.097 4.057 3.960 0.000 0.000 0.223 280 G HA3 0.097 4.057 3.960 0.000 0.000 0.223 280 G C -1.124 173.792 174.900 0.027 0.000 1.287 280 G CA -0.479 44.635 45.100 0.024 0.000 0.982 280 G HN 0.014 nan 8.290 nan 0.000 0.471 281 T N 0.730 115.293 114.554 0.014 0.000 2.879 281 T HA 0.580 4.930 4.350 0.000 0.000 0.290 281 T C -1.024 173.753 174.700 0.127 0.000 0.993 281 T CA -0.262 61.877 62.100 0.065 0.000 0.975 281 T CB 1.797 70.706 68.868 0.068 0.000 0.981 281 T HN 0.845 nan 8.240 nan 0.000 0.439 282 L N 4.787 126.116 121.223 0.177 0.000 2.282 282 L HA 0.704 5.044 4.340 0.000 0.000 0.288 282 L C -1.226 175.786 176.870 0.238 0.000 1.033 282 L CA -0.421 54.594 54.840 0.292 0.000 0.807 282 L CB 0.424 42.593 42.059 0.182 0.000 1.209 282 L HN 0.631 nan 8.230 nan 0.000 0.423 283 I N 4.215 124.899 120.570 0.189 0.000 2.465 283 I HA 0.532 4.702 4.170 0.000 0.000 0.291 283 I C -0.591 175.403 176.117 -0.205 0.000 1.014 283 I CA -0.442 60.842 61.300 -0.025 0.000 1.093 283 I CB 2.166 40.174 38.000 0.014 0.000 1.267 283 I HN 0.685 nan 8.210 nan 0.000 0.431 284 T N 3.526 118.000 114.554 -0.133 0.000 2.991 284 T HA 0.525 4.875 4.350 0.000 0.000 0.303 284 T C -2.856 171.767 174.700 -0.128 0.000 1.015 284 T CA -1.996 60.000 62.100 -0.175 0.000 1.007 284 T CB 2.150 70.955 68.868 -0.105 0.000 1.034 284 T HN 0.179 nan 8.240 nan 0.000 0.446 285 P HA 0.355 nan 4.420 nan 0.000 0.271 285 P C -0.738 176.522 177.300 -0.066 0.000 1.244 285 P CA -0.462 62.577 63.100 -0.101 0.000 0.793 285 P CB 0.628 32.255 31.700 -0.121 0.000 0.984 286 V N 0.867 120.756 119.914 -0.041 0.000 2.487 286 V HA 0.369 4.489 4.120 0.000 0.000 0.298 286 V C 0.118 176.200 176.094 -0.019 0.000 1.028 286 V CA -0.562 61.726 62.300 -0.021 0.000 0.860 286 V CB 1.451 33.270 31.823 -0.007 0.000 0.991 286 V HN 0.481 nan 8.190 nan 0.000 0.427 287 K N 4.041 124.436 120.400 -0.009 0.000 2.244 287 K HA 0.594 4.914 4.320 0.000 0.000 0.260 287 K C -0.729 175.873 176.600 0.004 0.000 0.951 287 K CA -0.684 55.599 56.287 -0.007 0.000 0.826 287 K CB 1.429 33.924 32.500 -0.007 0.000 1.108 287 K HN 0.528 nan 8.250 nan 0.000 0.433 288 K N 3.342 123.739 120.400 -0.005 0.000 2.211 288 K HA 0.353 4.673 4.320 0.000 0.000 0.275 288 K C -0.629 175.965 176.600 -0.011 0.000 1.024 288 K CA -0.435 55.847 56.287 -0.009 0.000 0.887 288 K CB 0.719 33.210 32.500 -0.015 0.000 1.084 288 K HN 0.476 nan 8.250 nan 0.000 0.463 289 R N 3.227 123.719 120.500 -0.014 0.000 2.490 289 R HA 0.218 4.558 4.340 0.000 0.000 0.280 289 R C 0.311 176.598 176.300 -0.022 0.000 1.077 289 R CA -0.314 55.777 56.100 -0.014 0.000 1.065 289 R CB 0.552 30.841 30.300 -0.018 0.000 1.003 289 R HN 0.708 nan 8.270 nan 0.000 0.470 290 R N 1.178 121.668 120.500 -0.017 0.000 2.541 290 R HA 0.297 4.638 4.340 0.000 0.000 0.254 290 R C -0.074 176.214 176.300 -0.020 0.000 1.130 290 R CA -0.394 55.696 56.100 -0.018 0.000 1.152 290 R CB 0.874 31.166 30.300 -0.014 0.000 1.222 290 R HN 0.450 nan 8.270 nan 0.000 0.579 291 K N 0.000 120.388 120.400 -0.019 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 291 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543