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 1iru_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEYLIGIQGP DYVLVASDRV AASNIVQMKD DHDKMFKMSE KILLLCVGEA DATA SEQUENCE GDTVQFAEYI QKNVQLYKMR NGYELSPTAA ANFTRRNLAD CLRSRTPYHV DATA SEQUENCE NLLLAGYDEH EGPALYYMDY LAALAKAPFA AHGYGAFLTL SILDRYYTPT DATA SEQUENCE ISRERAVELL RKCLEELQKR FILNLPTFSV RIIDKNGIHD LDNISFPKQ 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 0.000 176.390 176.300 0.149 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 E N 2.837 123.081 120.200 0.074 0.000 2.415 2 E HA 0.160 4.510 4.350 -0.000 0.000 0.263 2 E C -1.473 175.236 176.600 0.181 0.000 0.995 2 E CA 0.355 56.818 56.400 0.105 0.000 0.915 2 E CB 0.737 30.470 29.700 0.055 0.000 0.951 2 E HN 0.380 nan 8.360 nan 0.000 0.449 3 Y N 3.615 123.961 120.300 0.075 0.000 2.409 3 Y HA 0.465 5.014 4.550 -0.000 0.000 0.343 3 Y C -1.432 174.556 175.900 0.146 0.000 0.973 3 Y CA -0.941 57.220 58.100 0.102 0.000 1.064 3 Y CB 0.858 39.397 38.460 0.132 0.000 1.207 3 Y HN 0.384 nan 8.280 nan 0.000 0.452 4 L N 7.987 128.890 121.223 -0.533 0.000 2.408 4 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 4 L C -1.257 175.253 176.870 -0.600 0.000 0.986 4 L CA -0.894 53.715 54.840 -0.385 0.000 0.820 4 L CB 2.497 44.525 42.059 -0.052 0.000 1.303 4 L HN 0.703 nan 8.230 nan 0.000 0.411 5 I N 1.058 121.403 120.570 -0.375 0.000 2.722 5 I HA 0.826 4.996 4.170 -0.000 0.000 0.295 5 I C -0.966 175.121 176.117 -0.050 0.000 1.161 5 I CA -0.219 60.952 61.300 -0.215 0.000 1.032 5 I CB 2.498 40.413 38.000 -0.141 0.000 1.244 5 I HN 0.645 nan 8.210 nan 0.000 0.421 6 G N 7.533 116.328 108.800 -0.009 0.000 2.731 6 G HA2 0.655 4.615 3.960 -0.000 0.000 0.298 6 G HA3 0.655 4.615 3.960 -0.000 0.000 0.298 6 G C -1.639 173.281 174.900 0.034 0.000 1.424 6 G CA -0.433 44.678 45.100 0.019 0.000 1.029 6 G HN 0.514 nan 8.290 nan 0.000 0.518 7 I N 1.390 121.982 120.570 0.037 0.000 2.447 7 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 7 I C -0.150 175.950 176.117 -0.028 0.000 1.023 7 I CA -0.769 60.560 61.300 0.048 0.000 1.083 7 I CB 2.337 40.404 38.000 0.111 0.000 1.245 7 I HN 0.373 nan 8.210 nan 0.000 0.434 8 Q N 4.703 124.484 119.800 -0.032 0.000 2.256 8 Q HA 0.545 4.885 4.340 -0.000 0.000 0.254 8 Q C -0.298 175.639 176.000 -0.105 0.000 0.916 8 Q CA -0.331 55.396 55.803 -0.126 0.000 0.932 8 Q CB 2.043 30.735 28.738 -0.076 0.000 1.207 8 Q HN 0.912 nan 8.270 nan 0.000 0.426 9 G N 2.942 111.418 108.800 -0.541 0.000 2.671 9 G HA2 0.396 4.356 3.960 -0.000 0.000 0.275 9 G HA3 0.396 4.356 3.960 -0.000 0.000 0.275 9 G C -2.023 172.846 174.900 -0.052 0.000 1.368 9 G CA -0.836 44.059 45.100 -0.342 0.000 1.044 9 G HN 0.595 nan 8.290 nan 0.000 0.543 10 P HA 0.045 nan 4.420 nan 0.000 0.230 10 P C 0.202 177.609 177.300 0.177 0.000 1.168 10 P CA 1.469 64.649 63.100 0.135 0.000 0.793 10 P CB 0.347 32.122 31.700 0.126 0.000 0.851 11 D N -2.493 118.073 120.400 0.276 0.000 2.525 11 D HA 0.087 4.727 4.640 -0.000 0.000 0.231 11 D C 0.423 176.857 176.300 0.223 0.000 1.216 11 D CA -0.610 53.541 54.000 0.251 0.000 0.813 11 D CB -0.128 40.773 40.800 0.168 0.000 1.108 11 D HN 0.248 nan 8.370 nan 0.000 0.524 12 Y N -2.175 118.138 120.300 0.021 0.000 2.840 12 Y HA 0.742 5.292 4.550 -0.000 0.000 0.324 12 Y C -1.953 173.989 175.900 0.070 0.000 1.378 12 Y CA -1.633 56.461 58.100 -0.010 0.000 1.077 12 Y CB 1.168 39.615 38.460 -0.022 0.000 1.361 12 Y HN -0.215 nan 8.280 nan 0.000 0.459 13 V N 2.169 121.989 119.914 -0.157 0.000 2.655 13 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 13 V C -1.425 174.690 176.094 0.035 0.000 1.082 13 V CA -0.513 61.678 62.300 -0.181 0.000 0.899 13 V CB 1.593 33.394 31.823 -0.037 0.000 1.014 13 V HN 0.760 nan 8.190 nan 0.000 0.429 14 L N 7.230 128.483 121.223 0.049 0.000 2.295 14 L HA 0.936 5.275 4.340 -0.000 0.000 0.285 14 L C -0.373 176.551 176.870 0.089 0.000 1.035 14 L CA -0.068 54.863 54.840 0.151 0.000 0.806 14 L CB 1.728 43.928 42.059 0.236 0.000 1.214 14 L HN 0.653 nan 8.230 nan 0.000 0.426 15 V N 2.253 122.220 119.914 0.088 0.000 2.925 15 V HA 1.073 5.193 4.120 -0.000 0.000 0.311 15 V C -0.726 175.417 176.094 0.082 0.000 1.104 15 V CA -0.041 62.300 62.300 0.068 0.000 0.954 15 V CB 1.181 33.039 31.823 0.058 0.000 1.022 15 V HN 1.261 nan 8.190 nan 0.000 0.427 16 A N 2.652 125.521 122.820 0.080 0.000 2.587 16 A HA 1.051 5.371 4.320 -0.000 0.000 0.293 16 A C -0.398 177.272 177.584 0.143 0.000 1.087 16 A CA -0.039 52.079 52.037 0.135 0.000 0.692 16 A CB 1.885 20.995 19.000 0.183 0.000 1.291 16 A HN 2.494 nan 8.150 nan 0.000 0.407 17 S N 0.248 116.081 115.700 0.223 0.000 2.596 17 S HA 0.685 5.154 4.470 -0.000 0.000 0.270 17 S C -1.048 173.684 174.600 0.221 0.000 1.155 17 S CA -0.380 57.945 58.200 0.208 0.000 0.827 17 S CB 1.411 64.674 63.200 0.105 0.000 1.130 17 S HN 1.053 nan 8.310 nan 0.000 0.467 18 D N 0.116 120.571 120.400 0.091 0.000 2.398 18 D HA 0.276 4.916 4.640 -0.000 0.000 0.247 18 D C -0.171 176.073 176.300 -0.093 0.000 1.227 18 D CA -0.709 53.113 54.000 -0.297 0.000 0.980 18 D CB 0.740 41.328 40.800 -0.352 0.000 1.106 18 D HN 0.657 nan 8.370 nan 0.000 0.493 19 R N -0.184 120.239 120.500 -0.128 0.000 2.662 19 R HA 0.265 4.605 4.340 -0.000 0.000 0.396 19 R C -0.676 175.649 176.300 0.041 0.000 1.096 19 R CA -0.363 55.745 56.100 0.014 0.000 1.081 19 R CB 1.033 31.335 30.300 0.003 0.000 1.382 19 R HN 0.224 nan 8.270 nan 0.000 0.580 20 V N 1.078 120.986 119.914 -0.010 0.000 2.472 20 V HA 0.540 4.659 4.120 -0.000 0.000 0.290 20 V C 0.197 176.234 176.094 -0.096 0.000 1.037 20 V CA -0.898 61.388 62.300 -0.025 0.000 0.908 20 V CB 1.633 33.438 31.823 -0.031 0.000 0.985 20 V HN 0.223 nan 8.190 nan 0.000 0.454 21 A N 3.843 126.594 122.820 -0.114 0.000 2.399 21 A HA 0.828 5.148 4.320 -0.000 0.000 0.327 21 A C 0.227 177.751 177.584 -0.100 0.000 1.367 21 A CA -0.275 51.630 52.037 -0.220 0.000 0.842 21 A CB 0.409 19.287 19.000 -0.204 0.000 1.142 21 A HN 1.186 nan 8.150 nan 0.000 0.495 22 A N 1.583 124.353 122.820 -0.083 0.000 2.302 22 A HA 0.814 5.134 4.320 -0.000 0.000 0.285 22 A C 0.362 177.926 177.584 -0.033 0.000 1.105 22 A CA -0.111 51.902 52.037 -0.039 0.000 0.816 22 A CB 0.748 19.736 19.000 -0.019 0.000 1.067 22 A HN 1.625 nan 8.150 nan 0.000 0.489 23 S N 1.054 116.743 115.700 -0.018 0.000 2.599 23 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 23 S C -0.149 174.447 174.600 -0.007 0.000 1.135 23 S CA 0.170 58.363 58.200 -0.012 0.000 1.027 23 S CB -0.049 63.145 63.200 -0.011 0.000 1.129 23 S HN 1.860 nan 8.310 nan 0.000 0.458 24 N N 3.027 121.723 118.700 -0.005 0.000 1.404 24 N HA -0.269 4.471 4.740 -0.000 0.000 0.158 24 N C 0.574 176.082 175.510 -0.004 0.000 0.802 24 N CA 2.841 55.889 53.050 -0.004 0.000 1.056 24 N CB -1.643 36.842 38.487 -0.004 0.000 1.314 24 N HN 1.091 nan 8.380 nan 0.000 0.482 25 I N -0.965 119.602 120.570 -0.005 0.000 4.018 25 I HA 0.389 4.559 4.170 -0.000 0.000 0.337 25 I C 0.657 176.771 176.117 -0.005 0.000 1.327 25 I CA 0.001 61.298 61.300 -0.006 0.000 1.100 25 I CB 0.081 38.077 38.000 -0.007 0.000 1.025 25 I HN 0.394 nan 8.210 nan 0.000 0.396 26 V N -0.523 119.389 119.914 -0.004 0.000 2.815 26 V HA 0.445 4.565 4.120 -0.000 0.000 0.314 26 V C -0.146 175.946 176.094 -0.003 0.000 1.064 26 V CA -0.600 61.699 62.300 -0.002 0.000 0.952 26 V CB 1.755 33.578 31.823 0.000 0.000 1.020 26 V HN 0.309 nan 8.190 nan 0.000 0.439 27 Q N 3.774 123.574 119.800 -0.000 0.000 2.307 27 Q HA 0.350 4.690 4.340 -0.000 0.000 0.259 27 Q C -0.023 175.978 176.000 0.001 0.000 0.998 27 Q CA -0.066 55.736 55.803 -0.002 0.000 0.923 27 Q CB 1.485 30.225 28.738 0.004 0.000 1.196 27 Q HN 0.989 nan 8.270 nan 0.000 0.416 28 M N 2.853 122.451 119.600 -0.004 0.000 2.509 28 M HA 0.124 4.603 4.480 -0.000 0.000 0.250 28 M C 0.322 176.631 176.300 0.016 0.000 1.132 28 M CA 0.587 55.889 55.300 0.004 0.000 1.080 28 M CB 0.505 33.105 32.600 0.001 0.000 1.408 28 M HN 0.418 nan 8.290 nan 0.000 0.484 29 K N -0.014 120.397 120.400 0.018 0.000 2.513 29 K HA 0.183 4.503 4.320 -0.000 0.000 0.251 29 K C -1.040 175.585 176.600 0.041 0.000 0.939 29 K CA -0.287 56.025 56.287 0.041 0.000 0.793 29 K CB 1.705 34.252 32.500 0.078 0.000 1.241 29 K HN -0.164 nan 8.250 nan 0.000 0.431 30 D N 0.845 121.269 120.400 0.040 0.000 2.213 30 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 30 D C -0.212 176.112 176.300 0.041 0.000 0.961 30 D CA 1.046 55.067 54.000 0.035 0.000 0.853 30 D CB 0.299 41.118 40.800 0.031 0.000 0.967 30 D HN 0.568 nan 8.370 nan 0.000 0.496 31 D N -0.253 120.177 120.400 0.050 0.000 2.517 31 D HA 0.002 4.641 4.640 -0.000 0.000 0.301 31 D C -0.566 175.766 176.300 0.054 0.000 1.202 31 D CA -0.573 53.452 54.000 0.041 0.000 0.910 31 D CB -0.526 40.286 40.800 0.020 0.000 1.021 31 D HN 0.154 nan 8.370 nan 0.000 0.499 32 H N 0.892 119.950 119.070 -0.020 0.000 2.502 32 H HA 0.302 4.858 4.556 -0.000 0.000 0.327 32 H C -1.194 174.109 175.328 -0.041 0.000 1.099 32 H CA -0.183 55.850 56.048 -0.023 0.000 1.323 32 H CB 1.609 31.364 29.762 -0.012 0.000 1.450 32 H HN 0.226 nan 8.280 nan 0.000 0.502 33 D N 3.973 124.023 120.400 -0.584 0.000 2.381 33 D HA 0.102 4.742 4.640 -0.000 0.000 0.235 33 D C 0.073 176.099 176.300 -0.456 0.000 1.068 33 D CA -0.558 53.209 54.000 -0.388 0.000 0.832 33 D CB 1.200 41.804 40.800 -0.327 0.000 1.101 33 D HN 0.455 nan 8.370 nan 0.000 0.515 34 K N 2.080 122.376 120.400 -0.173 0.000 2.487 34 K HA 0.220 4.540 4.320 -0.000 0.000 0.192 34 K C 0.469 176.977 176.600 -0.154 0.000 1.027 34 K CA 0.403 56.657 56.287 -0.055 0.000 1.054 34 K CB 0.096 32.658 32.500 0.103 0.000 0.824 34 K HN 0.427 nan 8.250 nan 0.000 0.510 35 M N 0.192 119.600 119.600 -0.320 0.000 2.363 35 M HA 0.364 4.844 4.480 -0.000 0.000 0.343 35 M C -0.915 175.047 176.300 -0.563 0.000 1.165 35 M CA -0.548 54.598 55.300 -0.256 0.000 1.046 35 M CB 1.095 33.631 32.600 -0.108 0.000 1.648 35 M HN -0.184 nan 8.290 nan 0.000 0.452 36 F N 1.126 121.076 119.950 -0.000 0.000 2.529 36 F HA 0.436 4.963 4.527 -0.000 0.000 0.320 36 F C -0.386 175.407 175.800 -0.013 0.000 1.118 36 F CA -1.161 56.832 58.000 -0.012 0.000 0.915 36 F CB 1.359 40.349 39.000 -0.016 0.000 1.161 36 F HN 0.281 nan 8.300 nan 0.000 0.445 37 K N 3.662 124.135 120.400 0.121 0.000 2.316 37 K HA 0.313 4.633 4.320 -0.000 0.000 0.289 37 K C 0.427 177.066 176.600 0.065 0.000 1.070 37 K CA -0.042 56.285 56.287 0.066 0.000 0.928 37 K CB 0.450 32.967 32.500 0.028 0.000 1.039 37 K HN 0.551 nan 8.250 nan 0.000 0.480 38 M N -0.346 119.280 119.600 0.043 0.000 2.718 38 M HA 0.170 4.650 4.480 -0.000 0.000 0.259 38 M C 0.265 176.558 176.300 -0.010 0.000 1.240 38 M CA 0.739 56.044 55.300 0.008 0.000 1.210 38 M CB -0.212 32.388 32.600 -0.001 0.000 1.281 38 M HN 0.402 nan 8.290 nan 0.000 0.515 39 S N -0.390 115.309 115.700 -0.002 0.000 2.971 39 S HA 0.344 4.813 4.470 -0.000 0.000 0.320 39 S C 0.732 175.338 174.600 0.010 0.000 1.111 39 S CA -0.619 57.580 58.200 -0.002 0.000 0.870 39 S CB 1.676 64.872 63.200 -0.006 0.000 1.331 39 S HN 0.132 nan 8.310 nan 0.000 0.635 40 E N 0.886 121.096 120.200 0.016 0.000 2.385 40 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 40 E C 0.956 177.567 176.600 0.019 0.000 1.013 40 E CA 0.540 56.949 56.400 0.015 0.000 0.866 40 E CB -0.042 29.673 29.700 0.025 0.000 0.832 40 E HN 0.577 nan 8.360 nan 0.000 0.500 41 K N 0.574 120.998 120.400 0.041 0.000 2.564 41 K HA 0.406 4.726 4.320 -0.000 0.000 0.205 41 K C 0.343 176.987 176.600 0.072 0.000 1.053 41 K CA -0.027 56.305 56.287 0.075 0.000 1.072 41 K CB 0.090 32.670 32.500 0.132 0.000 0.822 41 K HN -0.020 nan 8.250 nan 0.000 0.497 42 I N 0.413 121.009 120.570 0.045 0.000 2.656 42 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 42 I C -1.019 175.128 176.117 0.049 0.000 1.144 42 I CA -1.221 60.109 61.300 0.049 0.000 1.038 42 I CB 2.429 40.446 38.000 0.028 0.000 1.244 42 I HN 0.039 nan 8.210 nan 0.000 0.420 43 L N 5.620 126.882 121.223 0.066 0.000 2.388 43 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 43 L C -1.405 175.528 176.870 0.105 0.000 0.998 43 L CA -0.877 54.010 54.840 0.078 0.000 0.817 43 L CB 2.793 44.890 42.059 0.064 0.000 1.338 43 L HN 0.364 nan 8.230 nan 0.000 0.414 44 L N 3.754 125.067 121.223 0.150 0.000 2.342 44 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 44 L C -1.051 175.968 176.870 0.249 0.000 0.997 44 L CA -0.171 54.772 54.840 0.171 0.000 0.838 44 L CB 1.242 43.382 42.059 0.135 0.000 1.224 44 L HN 0.363 nan 8.230 nan 0.000 0.416 45 L N 4.980 126.316 121.223 0.188 0.000 2.260 45 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 45 L C -0.393 176.600 176.870 0.205 0.000 1.057 45 L CA -0.100 54.850 54.840 0.184 0.000 0.811 45 L CB 0.938 43.071 42.059 0.123 0.000 1.184 45 L HN 0.707 nan 8.230 nan 0.000 0.429 46 C N 4.990 124.459 119.300 0.280 0.000 2.441 46 C HA 0.825 5.285 4.460 -0.000 0.000 0.318 46 C C -0.014 175.093 174.990 0.195 0.000 1.222 46 C CA -0.242 58.913 59.018 0.229 0.000 1.474 46 C CB 1.418 29.303 27.740 0.240 0.000 2.125 46 C HN 0.648 nan 8.230 nan 0.000 0.479 47 V N 5.133 125.093 119.914 0.077 0.000 3.130 47 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 47 V C 0.629 176.713 176.094 -0.016 0.000 1.158 47 V CA 0.721 63.046 62.300 0.043 0.000 1.029 47 V CB 1.892 33.717 31.823 0.004 0.000 1.057 47 V HN 1.333 nan 8.190 nan 0.000 0.436 48 G N 1.644 110.437 108.800 -0.012 0.000 2.384 48 G HA2 0.084 4.044 3.960 -0.000 0.000 0.150 48 G HA3 0.084 4.044 3.960 -0.000 0.000 0.150 48 G C -0.848 174.043 174.900 -0.014 0.000 1.269 48 G CA -0.253 44.826 45.100 -0.034 0.000 1.094 48 G HN 0.735 nan 8.290 nan 0.000 0.467 49 E N 0.675 120.878 120.200 0.005 0.000 2.366 49 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 49 E C 1.706 178.328 176.600 0.037 0.000 1.051 49 E CA 0.351 56.762 56.400 0.018 0.000 0.884 49 E CB 1.367 31.099 29.700 0.052 0.000 1.006 49 E HN 0.957 nan 8.360 nan 0.000 0.417 50 A N 3.672 126.508 122.820 0.025 0.000 1.906 50 A HA -0.303 4.017 4.320 -0.000 0.000 0.222 50 A C 1.820 179.439 177.584 0.058 0.000 1.282 50 A CA 2.595 54.653 52.037 0.034 0.000 0.675 50 A CB -1.213 17.799 19.000 0.021 0.000 0.838 50 A HN 0.798 nan 8.150 nan 0.000 0.469 51 G N -2.029 106.805 108.800 0.058 0.000 2.608 51 G HA2 0.100 4.060 3.960 -0.000 0.000 0.210 51 G HA3 0.100 4.060 3.960 -0.000 0.000 0.210 51 G C 0.964 175.933 174.900 0.115 0.000 1.139 51 G CA 1.028 46.174 45.100 0.076 0.000 0.812 51 G HN 0.432 nan 8.290 nan 0.000 0.529 52 D N 1.351 121.822 120.400 0.119 0.000 2.158 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 52 D C 2.901 179.312 176.300 0.185 0.000 0.995 52 D CA 1.884 56.011 54.000 0.213 0.000 0.846 52 D CB -0.565 40.309 40.800 0.122 0.000 0.941 52 D HN 0.442 nan 8.370 nan 0.000 0.456 53 T N -0.951 113.677 114.554 0.123 0.000 2.564 53 T HA -0.157 4.193 4.350 -0.000 0.000 0.259 53 T C 2.187 176.913 174.700 0.044 0.000 1.087 53 T CA 1.607 63.773 62.100 0.109 0.000 1.184 53 T CB -0.987 67.972 68.868 0.151 0.000 0.864 53 T HN -0.005 nan 8.240 nan 0.000 0.403 54 V N 2.444 122.413 119.914 0.092 0.000 2.220 54 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 54 V C 3.171 179.234 176.094 -0.051 0.000 1.056 54 V CA 2.209 64.529 62.300 0.034 0.000 1.016 54 V CB -0.989 30.919 31.823 0.142 0.000 0.639 54 V HN 0.498 nan 8.190 nan 0.000 0.446 55 Q N -0.985 118.839 119.800 0.040 0.000 2.065 55 Q HA -0.297 4.043 4.340 -0.000 0.000 0.213 55 Q C 2.113 178.072 176.000 -0.068 0.000 1.012 55 Q CA 2.645 58.474 55.803 0.045 0.000 0.876 55 Q CB -0.818 28.025 28.738 0.175 0.000 0.954 55 Q HN 0.677 nan 8.270 nan 0.000 0.413 56 F N 0.727 120.476 119.950 -0.336 0.000 2.075 56 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 56 F C 2.319 177.919 175.800 -0.334 0.000 1.113 56 F CA 1.432 59.097 58.000 -0.559 0.000 1.218 56 F CB -0.715 37.896 39.000 -0.649 0.000 0.984 56 F HN 0.083 nan 8.300 nan 0.000 0.472 57 A N 0.537 123.108 122.820 -0.415 0.000 1.869 57 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 57 A C 2.132 179.347 177.584 -0.615 0.000 1.203 57 A CA 2.285 53.889 52.037 -0.722 0.000 0.638 57 A CB -1.172 16.959 19.000 -1.448 0.000 0.831 57 A HN 0.610 nan 8.150 nan 0.000 0.450 58 E N -1.903 118.024 120.200 -0.456 0.000 2.153 58 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 58 E C 1.875 178.373 176.600 -0.170 0.000 0.988 58 E CA 1.418 57.686 56.400 -0.220 0.000 0.811 58 E CB -0.332 29.317 29.700 -0.084 0.000 0.746 58 E HN 0.845 nan 8.360 nan 0.000 0.466 59 Y N 1.664 121.771 120.300 -0.322 0.000 2.163 59 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 59 Y C 2.085 177.813 175.900 -0.286 0.000 1.136 59 Y CA 1.235 59.166 58.100 -0.282 0.000 1.147 59 Y CB -0.046 38.206 38.460 -0.346 0.000 0.987 59 Y HN -0.084 nan 8.280 nan 0.000 0.509 60 I N 0.934 121.199 120.570 -0.508 0.000 2.394 60 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 60 I C 2.376 178.353 176.117 -0.234 0.000 1.136 60 I CA 1.553 62.599 61.300 -0.423 0.000 1.425 60 I CB -1.381 36.299 38.000 -0.533 0.000 1.079 60 I HN 0.471 nan 8.210 nan 0.000 0.425 61 Q N 1.672 121.327 119.800 -0.242 0.000 1.921 61 Q HA -0.270 4.070 4.340 -0.000 0.000 0.208 61 Q C 2.066 177.988 176.000 -0.131 0.000 0.994 61 Q CA 2.081 57.801 55.803 -0.138 0.000 0.857 61 Q CB -0.020 28.663 28.738 -0.091 0.000 0.925 61 Q HN 0.110 nan 8.270 nan 0.000 0.421 62 K N 0.944 121.262 120.400 -0.138 0.000 2.228 62 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 62 K C 1.689 178.198 176.600 -0.151 0.000 1.045 62 K CA 1.507 57.722 56.287 -0.120 0.000 0.931 62 K CB -0.206 32.235 32.500 -0.098 0.000 0.727 62 K HN 0.345 nan 8.250 nan 0.000 0.458 63 N N -0.293 118.276 118.700 -0.220 0.000 2.409 63 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 63 N C 1.445 176.827 175.510 -0.213 0.000 1.032 63 N CA 0.728 53.662 53.050 -0.194 0.000 0.898 63 N CB 0.250 38.641 38.487 -0.159 0.000 0.971 63 N HN -0.023 nan 8.380 nan 0.000 0.441 64 V N 1.577 121.372 119.914 -0.198 0.000 2.407 64 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 64 V C 2.432 178.455 176.094 -0.117 0.000 1.041 64 V CA 1.196 63.357 62.300 -0.231 0.000 1.040 64 V CB -0.294 31.422 31.823 -0.178 0.000 0.671 64 V HN 0.202 nan 8.190 nan 0.000 0.455 65 Q N -0.426 119.321 119.800 -0.089 0.000 2.096 65 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 65 Q C 2.292 178.263 176.000 -0.050 0.000 0.982 65 Q CA 1.719 57.489 55.803 -0.055 0.000 0.850 65 Q CB -0.621 28.087 28.738 -0.050 0.000 0.901 65 Q HN 0.549 nan 8.270 nan 0.000 0.422 66 L N -0.094 121.088 121.223 -0.067 0.000 2.079 66 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 66 L C 2.306 179.131 176.870 -0.074 0.000 1.081 66 L CA 1.669 56.465 54.840 -0.073 0.000 0.752 66 L CB -0.653 41.356 42.059 -0.082 0.000 0.896 66 L HN 0.198 nan 8.230 nan 0.000 0.433 67 Y N 0.128 120.302 120.300 -0.210 0.000 2.207 67 Y HA -0.326 4.224 4.550 -0.000 0.000 0.287 67 Y C 2.683 178.444 175.900 -0.232 0.000 1.156 67 Y CA 2.217 60.174 58.100 -0.238 0.000 1.182 67 Y CB -0.040 38.245 38.460 -0.291 0.000 0.979 67 Y HN 0.217 nan 8.280 nan 0.000 0.521 68 K N -0.396 120.041 120.400 0.063 0.000 2.002 68 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 68 K C 1.869 178.405 176.600 -0.107 0.000 1.048 68 K CA 1.887 58.170 56.287 -0.007 0.000 0.930 68 K CB -0.130 32.369 32.500 -0.001 0.000 0.714 68 K HN 0.271 nan 8.250 nan 0.000 0.438 69 M N 0.770 120.312 119.600 -0.097 0.000 2.213 69 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 69 M C 1.865 178.071 176.300 -0.156 0.000 1.062 69 M CA 1.535 56.771 55.300 -0.106 0.000 1.105 69 M CB -0.890 31.662 32.600 -0.080 0.000 1.385 69 M HN 0.179 nan 8.290 nan 0.000 0.417 70 R N -0.020 120.348 120.500 -0.221 0.000 2.127 70 R HA 0.025 4.365 4.340 -0.000 0.000 0.217 70 R C 1.186 177.274 176.300 -0.353 0.000 1.074 70 R CA 0.831 56.770 56.100 -0.268 0.000 0.991 70 R CB -0.078 30.041 30.300 -0.302 0.000 0.895 70 R HN 0.468 nan 8.270 nan 0.000 0.450 71 N N -1.211 117.185 118.700 -0.505 0.000 2.181 71 N HA 0.104 4.844 4.740 -0.000 0.000 0.207 71 N C 1.056 176.206 175.510 -0.600 0.000 1.182 71 N CA 0.896 53.544 53.050 -0.670 0.000 0.893 71 N CB 1.758 39.542 38.487 -1.172 0.000 1.032 71 N HN 0.337 nan 8.380 nan 0.000 0.513 72 G N 0.975 109.556 108.800 -0.365 0.000 2.383 72 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.229 72 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.229 72 G C -0.074 174.794 174.900 -0.053 0.000 1.089 72 G CA 0.641 45.647 45.100 -0.157 0.000 0.640 72 G HN 0.466 nan 8.290 nan 0.000 0.510 73 Y N 1.129 121.448 120.300 0.031 0.000 2.457 73 Y HA 0.861 5.410 4.550 -0.000 0.000 0.333 73 Y C 0.315 176.286 175.900 0.118 0.000 1.119 73 Y CA -1.623 56.512 58.100 0.058 0.000 1.143 73 Y CB 0.829 39.319 38.460 0.051 0.000 1.230 73 Y HN 0.303 nan 8.280 nan 0.000 0.469 74 E N 1.779 122.137 120.200 0.262 0.000 2.369 74 E HA 0.318 4.668 4.350 -0.000 0.000 0.255 74 E C -0.966 175.680 176.600 0.076 0.000 1.172 74 E CA -0.768 55.712 56.400 0.133 0.000 0.932 74 E CB 1.003 30.735 29.700 0.053 0.000 1.040 74 E HN 0.582 nan 8.360 nan 0.000 0.454 75 L N 1.388 122.500 121.223 -0.184 0.000 2.350 75 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 75 L C 0.431 177.199 176.870 -0.170 0.000 1.099 75 L CA -0.424 54.204 54.840 -0.353 0.000 0.808 75 L CB 1.126 42.813 42.059 -0.620 0.000 1.149 75 L HN 0.554 nan 8.230 nan 0.000 0.442 76 S N 2.871 118.487 115.700 -0.140 0.000 2.564 76 S HA 0.178 4.648 4.470 -0.000 0.000 0.278 76 S C -1.481 173.073 174.600 -0.077 0.000 1.333 76 S CA -1.098 57.050 58.200 -0.087 0.000 1.048 76 S CB 0.847 63.999 63.200 -0.080 0.000 0.900 76 S HN 0.521 nan 8.310 nan 0.000 0.505 77 P HA -0.162 nan 4.420 nan 0.000 0.217 77 P C 1.213 178.503 177.300 -0.017 0.000 1.148 77 P CA 1.489 64.596 63.100 0.010 0.000 0.834 77 P CB -0.453 31.298 31.700 0.086 0.000 0.783 78 T N -0.116 114.442 114.554 0.006 0.000 2.821 78 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 78 T C 2.086 176.695 174.700 -0.151 0.000 1.046 78 T CA 1.514 63.586 62.100 -0.047 0.000 1.139 78 T CB -0.631 68.272 68.868 0.059 0.000 0.871 78 T HN 0.127 nan 8.240 nan 0.000 0.454 79 A N 1.125 123.876 122.820 -0.116 0.000 2.014 79 A HA 0.369 4.689 4.320 -0.000 0.000 0.218 79 A C 2.552 180.062 177.584 -0.124 0.000 1.163 79 A CA 1.398 53.361 52.037 -0.124 0.000 0.652 79 A CB -0.780 18.125 19.000 -0.157 0.000 0.808 79 A HN 0.480 nan 8.150 nan 0.000 0.449 80 A N -0.022 122.715 122.820 -0.138 0.000 1.897 80 A HA 0.261 4.581 4.320 -0.000 0.000 0.215 80 A C 2.465 180.033 177.584 -0.026 0.000 1.181 80 A CA 1.679 53.672 52.037 -0.073 0.000 0.620 80 A CB -0.924 18.023 19.000 -0.088 0.000 0.821 80 A HN 0.953 nan 8.150 nan 0.000 0.443 81 A N 0.385 123.099 122.820 -0.176 0.000 1.933 81 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 81 A C 1.885 179.366 177.584 -0.171 0.000 1.175 81 A CA 1.632 53.510 52.037 -0.266 0.000 0.628 81 A CB -0.621 17.923 19.000 -0.761 0.000 0.814 81 A HN 0.593 nan 8.150 nan 0.000 0.444 82 N N -1.595 117.021 118.700 -0.141 0.000 2.457 82 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 82 N C 1.360 176.893 175.510 0.039 0.000 1.050 82 N CA 1.006 54.023 53.050 -0.054 0.000 0.906 82 N CB -0.196 38.265 38.487 -0.044 0.000 0.968 82 N HN 0.564 nan 8.380 nan 0.000 0.445 83 F N 2.406 122.297 119.950 -0.099 0.000 2.074 83 F HA -0.134 4.392 4.527 -0.000 0.000 0.290 83 F C 2.781 178.562 175.800 -0.031 0.000 1.118 83 F CA 1.749 59.706 58.000 -0.071 0.000 1.199 83 F CB -1.093 37.836 39.000 -0.118 0.000 1.012 83 F HN -0.029 nan 8.300 nan 0.000 0.472 84 T N -0.090 114.401 114.554 -0.105 0.000 2.778 84 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 84 T C 2.324 177.017 174.700 -0.011 0.000 1.050 84 T CA 1.628 63.639 62.100 -0.149 0.000 1.137 84 T CB -0.697 68.162 68.868 -0.016 0.000 0.860 84 T HN 0.359 nan 8.240 nan 0.000 0.468 85 R N 0.690 121.177 120.500 -0.022 0.000 2.075 85 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 85 R C 2.720 179.005 176.300 -0.025 0.000 1.126 85 R CA 1.568 57.663 56.100 -0.009 0.000 0.963 85 R CB -0.382 29.905 30.300 -0.022 0.000 0.858 85 R HN 0.385 nan 8.270 nan 0.000 0.435 86 R N 1.287 121.754 120.500 -0.055 0.000 2.083 86 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 86 R C 1.699 177.965 176.300 -0.057 0.000 1.137 86 R CA 2.227 58.297 56.100 -0.050 0.000 0.951 86 R CB -0.898 29.376 30.300 -0.044 0.000 0.851 86 R HN 0.388 nan 8.270 nan 0.000 0.434 87 N N -0.288 118.342 118.700 -0.116 0.000 2.080 87 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 87 N C 1.615 177.168 175.510 0.072 0.000 1.036 87 N CA 1.360 54.396 53.050 -0.025 0.000 0.846 87 N CB -0.209 38.251 38.487 -0.045 0.000 1.015 87 N HN 0.104 nan 8.380 nan 0.000 0.423 88 L N 1.624 122.907 121.223 0.100 0.000 2.042 88 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 88 L C 2.225 179.067 176.870 -0.047 0.000 1.076 88 L CA 1.443 56.246 54.840 -0.060 0.000 0.749 88 L CB -0.673 41.275 42.059 -0.185 0.000 0.893 88 L HN 0.072 nan 8.230 nan 0.000 0.432 89 A N -1.531 121.272 122.820 -0.027 0.000 2.066 89 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 89 A C 1.846 179.421 177.584 -0.016 0.000 1.157 89 A CA 1.576 53.597 52.037 -0.026 0.000 0.670 89 A CB -0.538 18.448 19.000 -0.022 0.000 0.804 89 A HN 0.480 nan 8.150 nan 0.000 0.453 90 D N -1.411 118.986 120.400 -0.006 0.000 2.289 90 D HA 0.006 4.645 4.640 -0.000 0.000 0.207 90 D C 1.500 177.798 176.300 -0.002 0.000 0.966 90 D CA 0.645 54.645 54.000 -0.001 0.000 0.868 90 D CB -0.156 40.648 40.800 0.005 0.000 0.943 90 D HN 0.427 nan 8.370 nan 0.000 0.514 91 C N 0.014 119.316 119.300 0.004 0.000 2.634 91 C HA 0.205 4.665 4.460 -0.000 0.000 0.268 91 C C 2.443 177.402 174.990 -0.051 0.000 1.322 91 C CA -0.561 58.451 59.018 -0.010 0.000 1.737 91 C CB -0.706 27.077 27.740 0.072 0.000 1.976 91 C HN 0.284 nan 8.230 nan 0.000 0.547 92 L N 1.558 122.760 121.223 -0.035 0.000 2.013 92 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 92 L C 1.847 178.704 176.870 -0.022 0.000 1.073 92 L CA 1.947 56.772 54.840 -0.025 0.000 0.753 92 L CB -0.266 41.784 42.059 -0.014 0.000 0.890 92 L HN 0.237 nan 8.230 nan 0.000 0.432 93 R N -0.691 119.796 120.500 -0.022 0.000 3.179 93 R HA 0.217 4.557 4.340 -0.000 0.000 0.317 93 R C 0.187 176.469 176.300 -0.029 0.000 1.331 93 R CA 0.337 56.426 56.100 -0.018 0.000 1.184 93 R CB -0.021 30.272 30.300 -0.011 0.000 1.408 93 R HN 0.494 nan 8.270 nan 0.000 0.598 94 S N -1.517 114.153 115.700 -0.050 0.000 2.795 94 S HA 0.494 4.964 4.470 -0.000 0.000 0.308 94 S C 1.297 175.849 174.600 -0.079 0.000 1.098 94 S CA -0.464 57.701 58.200 -0.059 0.000 0.934 94 S CB 1.418 64.578 63.200 -0.067 0.000 1.300 94 S HN 0.241 nan 8.310 nan 0.000 0.566 95 R N -0.171 120.276 120.500 -0.087 0.000 2.210 95 R HA 0.284 4.624 4.340 -0.000 0.000 0.203 95 R C 1.520 177.726 176.300 -0.156 0.000 1.010 95 R CA 1.238 57.280 56.100 -0.097 0.000 1.008 95 R CB -1.455 28.800 30.300 -0.075 0.000 0.923 95 R HN 1.067 nan 8.270 nan 0.000 0.469 96 T N -0.522 113.908 114.554 -0.208 0.000 3.427 96 T HA 0.381 4.731 4.350 -0.000 0.000 0.306 96 T C -2.869 171.505 174.700 -0.543 0.000 1.733 96 T CA -2.007 59.874 62.100 -0.365 0.000 1.599 96 T CB 1.252 69.919 68.868 -0.334 0.000 0.964 96 T HN 0.216 nan 8.240 nan 0.000 0.701 97 P HA 0.282 nan 4.420 nan 0.000 0.277 97 P C -1.183 175.644 177.300 -0.789 0.000 1.240 97 P CA -0.516 62.302 63.100 -0.470 0.000 0.798 97 P CB 0.802 32.314 31.700 -0.313 0.000 0.979 98 Y N 0.552 120.591 120.300 -0.435 0.000 2.331 98 Y HA 0.236 4.786 4.550 -0.000 0.000 0.338 98 Y C 1.125 176.771 175.900 -0.423 0.000 0.992 98 Y CA -0.371 57.447 58.100 -0.472 0.000 1.121 98 Y CB 1.009 39.153 38.460 -0.527 0.000 1.184 98 Y HN 0.363 nan 8.280 nan 0.000 0.469 99 H N 3.957 122.982 119.070 -0.076 0.000 2.726 99 H HA 0.387 4.943 4.556 -0.000 0.000 0.244 99 H C -0.533 174.722 175.328 -0.121 0.000 1.669 99 H CA -0.349 55.616 56.048 -0.138 0.000 1.293 99 H CB -0.383 29.250 29.762 -0.216 0.000 1.640 99 H HN 0.449 nan 8.280 nan 0.000 0.553 100 V N 0.112 120.018 119.914 -0.014 0.000 2.876 100 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 100 V C -0.216 175.825 176.094 -0.088 0.000 1.085 100 V CA -1.117 61.145 62.300 -0.063 0.000 0.945 100 V CB 2.979 34.745 31.823 -0.096 0.000 1.017 100 V HN 0.325 nan 8.190 nan 0.000 0.428 101 N N 2.513 121.104 118.700 -0.182 0.000 2.284 101 N HA 0.889 5.628 4.740 -0.000 0.000 0.300 101 N C -1.063 174.228 175.510 -0.365 0.000 1.047 101 N CA -0.291 52.504 53.050 -0.425 0.000 0.821 101 N CB 2.260 40.242 38.487 -0.841 0.000 1.337 101 N HN 0.937 nan 8.380 nan 0.000 0.482 102 L N -1.228 119.875 121.223 -0.201 0.000 2.600 102 L HA 0.720 5.060 4.340 -0.000 0.000 0.257 102 L C -1.448 175.514 176.870 0.155 0.000 1.048 102 L CA -0.918 53.950 54.840 0.047 0.000 0.869 102 L CB 1.450 43.559 42.059 0.084 0.000 1.482 102 L HN 0.262 nan 8.230 nan 0.000 0.408 103 L N 1.629 122.947 121.223 0.159 0.000 2.386 103 L HA 0.665 5.005 4.340 -0.000 0.000 0.271 103 L C -1.406 175.550 176.870 0.144 0.000 0.993 103 L CA -0.681 54.245 54.840 0.143 0.000 0.819 103 L CB 2.170 44.298 42.059 0.114 0.000 1.294 103 L HN 0.604 nan 8.230 nan 0.000 0.414 104 L N 3.627 124.953 121.223 0.172 0.000 2.345 104 L HA 0.735 5.075 4.340 -0.000 0.000 0.274 104 L C -0.378 176.610 176.870 0.195 0.000 0.999 104 L CA -0.229 54.713 54.840 0.169 0.000 0.849 104 L CB 1.287 43.438 42.059 0.153 0.000 1.220 104 L HN 0.612 nan 8.230 nan 0.000 0.422 105 A N 3.443 126.346 122.820 0.137 0.000 2.288 105 A HA 0.942 5.262 4.320 -0.000 0.000 0.320 105 A C 0.039 177.693 177.584 0.117 0.000 1.217 105 A CA 0.218 52.323 52.037 0.114 0.000 0.840 105 A CB 0.868 19.916 19.000 0.080 0.000 1.179 105 A HN 0.930 nan 8.150 nan 0.000 0.504 106 G N -0.161 108.718 108.800 0.132 0.000 2.692 106 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 106 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 106 G C -2.091 172.920 174.900 0.185 0.000 1.423 106 G CA -0.405 44.778 45.100 0.137 0.000 0.843 106 G HN 0.811 nan 8.290 nan 0.000 0.486 107 Y N 0.706 121.031 120.300 0.042 0.000 2.391 107 Y HA 0.613 5.163 4.550 -0.000 0.000 0.341 107 Y C -1.280 174.649 175.900 0.047 0.000 0.965 107 Y CA -1.150 56.977 58.100 0.045 0.000 1.067 107 Y CB 2.468 40.955 38.460 0.045 0.000 1.199 107 Y HN 0.551 nan 8.280 nan 0.000 0.450 108 D N 3.856 123.881 120.400 -0.626 0.000 2.308 108 D HA 0.308 4.948 4.640 -0.000 0.000 0.242 108 D C -0.174 175.736 176.300 -0.649 0.000 1.059 108 D CA 0.012 53.757 54.000 -0.426 0.000 0.830 108 D CB 1.451 42.124 40.800 -0.212 0.000 1.161 108 D HN 0.771 nan 8.370 nan 0.000 0.494 109 E N 3.295 123.325 120.200 -0.283 0.000 2.888 109 E HA 0.013 4.363 4.350 -0.000 0.000 0.271 109 E C 0.347 176.936 176.600 -0.018 0.000 1.527 109 E CA 0.354 56.688 56.400 -0.110 0.000 1.700 109 E CB -0.600 29.133 29.700 0.054 0.000 1.410 109 E HN 0.610 nan 8.360 nan 0.000 0.445 110 H N -1.911 117.042 119.070 -0.195 0.000 2.054 110 H HA 0.032 4.588 4.556 -0.000 0.000 0.135 110 H C 0.678 175.938 175.328 -0.113 0.000 0.924 110 H CA 0.685 56.666 56.048 -0.111 0.000 0.563 110 H CB 0.645 30.355 29.762 -0.088 0.000 0.495 110 H HN 0.376 nan 8.280 nan 0.000 0.344 111 E N 1.054 121.255 120.200 0.001 0.000 2.413 111 E HA 0.320 4.670 4.350 -0.000 0.000 0.203 111 E C 1.129 177.681 176.600 -0.079 0.000 0.957 111 E CA 0.846 57.238 56.400 -0.014 0.000 0.950 111 E CB 1.485 31.174 29.700 -0.018 0.000 0.957 111 E HN 0.646 nan 8.360 nan 0.000 0.497 112 G N 2.130 110.779 108.800 -0.251 0.000 2.582 112 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.222 112 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.222 112 G C -2.661 172.205 174.900 -0.057 0.000 1.311 112 G CA -0.486 44.525 45.100 -0.148 0.000 0.915 112 G HN -0.014 nan 8.290 nan 0.000 0.528 113 P HA 0.522 nan 4.420 nan 0.000 0.275 113 P C -0.358 176.978 177.300 0.060 0.000 1.228 113 P CA 0.862 64.109 63.100 0.245 0.000 0.786 113 P CB 1.505 33.303 31.700 0.164 0.000 0.927 114 A N 2.880 125.724 122.820 0.039 0.000 2.488 114 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 114 A C -1.769 175.773 177.584 -0.069 0.000 1.044 114 A CA -0.614 51.386 52.037 -0.062 0.000 0.693 114 A CB 1.345 20.347 19.000 0.003 0.000 1.272 114 A HN 0.499 nan 8.150 nan 0.000 0.402 115 L N 1.951 123.040 121.223 -0.224 0.000 2.406 115 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 115 L C -1.900 174.820 176.870 -0.250 0.000 0.980 115 L CA -0.265 54.496 54.840 -0.132 0.000 0.831 115 L CB 1.109 43.103 42.059 -0.109 0.000 1.253 115 L HN 0.637 nan 8.230 nan 0.000 0.406 116 Y N 4.019 124.336 120.300 0.028 0.000 2.429 116 Y HA 0.493 5.043 4.550 -0.000 0.000 0.342 116 Y C -0.984 174.978 175.900 0.103 0.000 1.004 116 Y CA -0.288 57.843 58.100 0.052 0.000 1.075 116 Y CB 1.954 40.443 38.460 0.048 0.000 1.214 116 Y HN 0.591 nan 8.280 nan 0.000 0.455 117 Y N 3.259 123.633 120.300 0.123 0.000 2.468 117 Y HA 0.744 5.294 4.550 -0.000 0.000 0.342 117 Y C -1.129 174.842 175.900 0.119 0.000 1.021 117 Y CA -1.218 56.913 58.100 0.052 0.000 1.079 117 Y CB 1.362 39.767 38.460 -0.092 0.000 1.226 117 Y HN 0.663 nan 8.280 nan 0.000 0.460 118 M N 4.982 124.474 119.600 -0.180 0.000 2.322 118 M HA 0.187 4.667 4.480 -0.000 0.000 0.286 118 M C -1.776 174.398 176.300 -0.210 0.000 1.111 118 M CA -0.772 54.475 55.300 -0.088 0.000 0.941 118 M CB 1.696 34.300 32.600 0.005 0.000 1.671 118 M HN 0.726 nan 8.290 nan 0.000 0.470 119 D N 1.503 121.844 120.400 -0.099 0.000 2.339 119 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 119 D C 0.484 176.701 176.300 -0.139 0.000 1.115 119 D CA 0.285 54.219 54.000 -0.109 0.000 0.917 119 D CB 0.795 41.533 40.800 -0.103 0.000 1.192 119 D HN 0.559 nan 8.370 nan 0.000 0.428 120 Y N 0.907 121.154 120.300 -0.089 0.000 2.574 120 Y HA 0.077 4.627 4.550 -0.000 0.000 0.294 120 Y C 1.462 177.329 175.900 -0.056 0.000 1.142 120 Y CA 0.519 58.563 58.100 -0.094 0.000 1.314 120 Y CB -0.436 37.993 38.460 -0.052 0.000 0.991 120 Y HN 0.265 nan 8.280 nan 0.000 0.555 121 L N 0.782 121.692 121.223 -0.522 0.000 2.509 121 L HA 0.288 4.628 4.340 -0.000 0.000 0.222 121 L C 1.476 178.250 176.870 -0.160 0.000 1.123 121 L CA 0.508 55.135 54.840 -0.355 0.000 0.856 121 L CB -0.331 41.478 42.059 -0.417 0.000 0.985 121 L HN 0.423 nan 8.230 nan 0.000 0.456 122 A N 0.076 122.818 122.820 -0.130 0.000 3.232 122 A HA -0.094 4.226 4.320 -0.000 0.000 0.238 122 A C 0.572 178.135 177.584 -0.036 0.000 1.344 122 A CA 0.370 52.365 52.037 -0.069 0.000 0.875 122 A CB -2.031 16.936 19.000 -0.056 0.000 1.070 122 A HN 0.365 nan 8.150 nan 0.000 0.653 123 A N -0.403 122.399 122.820 -0.030 0.000 2.362 123 A HA 0.651 4.970 4.320 -0.000 0.000 0.276 123 A C -0.165 177.459 177.584 0.067 0.000 1.153 123 A CA 0.374 52.421 52.037 0.016 0.000 0.813 123 A CB 0.380 19.395 19.000 0.025 0.000 1.081 123 A HN 1.792 nan 8.150 nan 0.000 0.507 124 L N 2.802 124.068 121.223 0.073 0.000 2.313 124 L HA 0.809 5.149 4.340 -0.000 0.000 0.283 124 L C -0.056 176.906 176.870 0.153 0.000 1.013 124 L CA -0.006 54.904 54.840 0.116 0.000 0.816 124 L CB 1.426 43.522 42.059 0.061 0.000 1.236 124 L HN 0.904 nan 8.230 nan 0.000 0.419 125 A N 4.848 127.802 122.820 0.223 0.000 2.486 125 A HA 0.609 4.929 4.320 -0.000 0.000 0.300 125 A C -1.196 176.481 177.584 0.155 0.000 1.048 125 A CA -0.789 51.340 52.037 0.154 0.000 0.696 125 A CB 1.277 20.306 19.000 0.048 0.000 1.278 125 A HN 0.670 nan 8.150 nan 0.000 0.405 126 K N 0.934 121.339 120.400 0.008 0.000 2.118 126 K HA 0.754 5.074 4.320 -0.000 0.000 0.267 126 K C -0.496 175.944 176.600 -0.266 0.000 0.991 126 K CA -0.027 56.081 56.287 -0.299 0.000 0.916 126 K CB 1.268 33.552 32.500 -0.360 0.000 1.041 126 K HN 1.243 nan 8.250 nan 0.000 0.455 127 A N 3.988 126.610 122.820 -0.330 0.000 2.594 127 A HA 0.364 4.684 4.320 -0.000 0.000 0.296 127 A C -2.449 174.939 177.584 -0.327 0.000 1.061 127 A CA -1.102 50.734 52.037 -0.334 0.000 0.689 127 A CB 1.458 20.225 19.000 -0.388 0.000 1.280 127 A HN 0.611 nan 8.150 nan 0.000 0.406 128 P HA 0.024 nan 4.420 nan 0.000 0.218 128 P C 0.103 177.226 177.300 -0.294 0.000 1.149 128 P CA 1.636 64.574 63.100 -0.270 0.000 0.817 128 P CB -0.251 31.305 31.700 -0.240 0.000 0.785 129 F N -2.661 117.030 119.950 -0.432 0.000 2.678 129 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 129 F C -1.654 173.986 175.800 -0.266 0.000 1.118 129 F CA -1.650 56.133 58.000 -0.363 0.000 0.959 129 F CB 0.809 39.513 39.000 -0.494 0.000 1.305 129 F HN 0.051 nan 8.300 nan 0.000 0.443 130 A N 1.114 123.922 122.820 -0.020 0.000 2.586 130 A HA 0.981 5.301 4.320 -0.000 0.000 0.291 130 A C -1.889 175.667 177.584 -0.047 0.000 1.062 130 A CA -0.315 51.659 52.037 -0.105 0.000 0.666 130 A CB 0.985 19.892 19.000 -0.156 0.000 1.281 130 A HN 2.388 nan 8.150 nan 0.000 0.421 131 A N 0.649 123.417 122.820 -0.087 0.000 2.594 131 A HA 0.884 5.204 4.320 -0.000 0.000 0.291 131 A C -1.485 176.012 177.584 -0.144 0.000 1.105 131 A CA -0.491 51.471 52.037 -0.125 0.000 0.694 131 A CB 1.301 20.279 19.000 -0.037 0.000 1.291 131 A HN 1.036 nan 8.150 nan 0.000 0.410 132 H N -0.601 118.438 119.070 -0.051 0.000 2.768 132 H HA 0.720 5.276 4.556 -0.000 0.000 0.371 132 H C 0.392 175.728 175.328 0.015 0.000 1.151 132 H CA 0.341 56.380 56.048 -0.015 0.000 1.165 132 H CB 1.806 31.532 29.762 -0.061 0.000 1.722 132 H HN 1.977 nan 8.280 nan 0.000 0.543 133 G N 0.691 109.600 108.800 0.182 0.000 2.592 133 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.684 133 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.684 133 G C 0.257 175.280 174.900 0.204 0.000 1.291 133 G CA -0.216 44.953 45.100 0.115 0.000 0.891 133 G HN 0.634 nan 8.290 nan 0.000 0.544 134 Y N 0.803 121.306 120.300 0.339 0.000 2.274 134 Y HA -0.038 4.512 4.550 -0.000 0.000 0.290 134 Y C 3.069 179.071 175.900 0.170 0.000 1.145 134 Y CA 1.152 59.541 58.100 0.482 0.000 1.203 134 Y CB -0.158 38.731 38.460 0.716 0.000 0.984 134 Y HN 0.760 nan 8.280 nan 0.000 0.533 135 G N 0.335 109.069 108.800 -0.109 0.000 2.469 135 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 135 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 135 G C 1.871 176.768 174.900 -0.005 0.000 1.150 135 G CA 1.064 45.864 45.100 -0.499 0.000 0.763 135 G HN 0.476 nan 8.290 nan 0.000 0.561 136 A N 0.513 123.473 122.820 0.233 0.000 1.958 136 A HA -0.028 4.292 4.320 -0.000 0.000 0.221 136 A C 2.196 179.767 177.584 -0.022 0.000 1.178 136 A CA 1.655 53.749 52.037 0.096 0.000 0.642 136 A CB -0.633 18.314 19.000 -0.088 0.000 0.816 136 A HN 0.383 nan 8.150 nan 0.000 0.453 137 F N -0.549 119.496 119.950 0.158 0.000 2.171 137 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 137 F C 1.961 177.805 175.800 0.073 0.000 1.090 137 F CA 1.122 59.194 58.000 0.121 0.000 1.293 137 F CB -0.191 38.897 39.000 0.146 0.000 1.013 137 F HN 0.099 nan 8.300 nan 0.000 0.486 138 L N -0.513 120.836 121.223 0.210 0.000 2.558 138 L HA -0.006 4.334 4.340 -0.000 0.000 0.225 138 L C 1.889 178.783 176.870 0.041 0.000 1.128 138 L CA 1.187 56.089 54.840 0.104 0.000 0.868 138 L CB -0.397 41.697 42.059 0.058 0.000 1.006 138 L HN 0.269 nan 8.230 nan 0.000 0.454 139 T N -5.707 108.874 114.554 0.045 0.000 2.958 139 T HA 0.159 4.509 4.350 -0.000 0.000 0.256 139 T C 1.587 176.320 174.700 0.055 0.000 0.983 139 T CA -0.221 61.902 62.100 0.039 0.000 0.924 139 T CB -0.014 68.886 68.868 0.053 0.000 1.136 139 T HN 0.047 nan 8.240 nan 0.000 0.506 140 L N 2.535 123.803 121.223 0.076 0.000 2.191 140 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 140 L C 3.079 179.994 176.870 0.075 0.000 1.103 140 L CA 1.581 56.480 54.840 0.098 0.000 0.769 140 L CB -0.632 41.475 42.059 0.079 0.000 0.908 140 L HN 0.501 nan 8.230 nan 0.000 0.438 141 S N -0.074 115.650 115.700 0.040 0.000 2.383 141 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 141 S C 1.896 176.449 174.600 -0.078 0.000 1.026 141 S CA 0.658 58.859 58.200 0.002 0.000 0.981 141 S CB -0.527 62.677 63.200 0.007 0.000 0.818 141 S HN 0.340 nan 8.310 nan 0.000 0.472 142 I N 1.953 122.473 120.570 -0.083 0.000 2.099 142 I HA -0.198 3.972 4.170 -0.000 0.000 0.239 142 I C 2.516 178.512 176.117 -0.202 0.000 1.066 142 I CA 1.468 62.678 61.300 -0.150 0.000 1.324 142 I CB -0.605 37.377 38.000 -0.029 0.000 1.037 142 I HN 0.282 nan 8.210 nan 0.000 0.401 143 L N 0.254 121.356 121.223 -0.201 0.000 2.013 143 L HA -0.278 4.061 4.340 -0.000 0.000 0.212 143 L C 2.262 178.842 176.870 -0.483 0.000 1.073 143 L CA 1.473 56.033 54.840 -0.467 0.000 0.753 143 L CB -1.038 40.488 42.059 -0.888 0.000 0.890 143 L HN 0.327 nan 8.230 nan 0.000 0.432 144 D N -0.123 120.147 120.400 -0.217 0.000 2.158 144 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 144 D C 2.284 178.556 176.300 -0.048 0.000 0.995 144 D CA 1.269 55.291 54.000 0.038 0.000 0.846 144 D CB -0.110 40.756 40.800 0.110 0.000 0.941 144 D HN 0.156 nan 8.370 nan 0.000 0.456 145 R N 0.086 120.469 120.500 -0.194 0.000 2.073 145 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 145 R C 1.206 177.331 176.300 -0.291 0.000 1.120 145 R CA 1.300 57.195 56.100 -0.342 0.000 0.967 145 R CB -0.462 29.439 30.300 -0.665 0.000 0.862 145 R HN 0.222 nan 8.270 nan 0.000 0.436 146 Y N -2.014 118.265 120.300 -0.034 0.000 2.531 146 Y HA 0.250 4.800 4.550 -0.000 0.000 0.249 146 Y C -0.551 175.330 175.900 -0.031 0.000 1.168 146 Y CA -1.326 56.754 58.100 -0.032 0.000 1.226 146 Y CB -0.445 37.994 38.460 -0.035 0.000 1.177 146 Y HN -0.058 nan 8.280 nan 0.000 0.527 147 Y N 2.344 122.607 120.300 -0.062 0.000 2.316 147 Y HA 0.464 5.014 4.550 -0.000 0.000 0.331 147 Y C 0.314 176.222 175.900 0.013 0.000 1.083 147 Y CA -0.816 57.227 58.100 -0.096 0.000 1.206 147 Y CB 0.798 39.045 38.460 -0.356 0.000 1.195 147 Y HN 0.069 nan 8.280 nan 0.000 0.497 148 T N 4.030 118.133 114.554 -0.751 0.000 2.861 148 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 148 T C -2.346 171.850 174.700 -0.840 0.000 1.003 148 T CA -2.404 59.373 62.100 -0.539 0.000 0.977 148 T CB 1.897 70.620 68.868 -0.240 0.000 0.996 148 T HN 0.393 nan 8.240 nan 0.000 0.448 149 P HA -0.051 nan 4.420 nan 0.000 0.231 149 P C 1.185 178.409 177.300 -0.126 0.000 1.154 149 P CA 1.008 64.000 63.100 -0.180 0.000 0.762 149 P CB -0.049 31.651 31.700 -0.000 0.000 0.790 150 T N -5.592 108.863 114.554 -0.165 0.000 3.043 150 T HA 0.165 4.515 4.350 -0.000 0.000 0.272 150 T C 0.515 175.193 174.700 -0.036 0.000 0.990 150 T CA -0.535 61.530 62.100 -0.057 0.000 0.897 150 T CB -0.736 68.109 68.868 -0.037 0.000 1.111 150 T HN 0.010 nan 8.240 nan 0.000 0.529 151 I N 4.203 124.707 120.570 -0.110 0.000 2.906 151 I HA 0.098 4.268 4.170 -0.000 0.000 0.302 151 I C 0.405 176.591 176.117 0.115 0.000 1.220 151 I CA 0.083 61.365 61.300 -0.030 0.000 1.441 151 I CB 0.524 38.485 38.000 -0.065 0.000 1.336 151 I HN 0.498 nan 8.210 nan 0.000 0.565 152 S N 6.808 122.540 115.700 0.053 0.000 2.632 152 S HA 0.305 4.775 4.470 -0.000 0.000 0.271 152 S C 1.163 175.727 174.600 -0.060 0.000 1.260 152 S CA -0.489 57.706 58.200 -0.007 0.000 1.010 152 S CB 1.520 64.683 63.200 -0.062 0.000 0.965 152 S HN 0.870 nan 8.310 nan 0.000 0.534 153 R N 0.808 121.074 120.500 -0.390 0.000 2.261 153 R HA -0.198 4.141 4.340 -0.000 0.000 0.236 153 R C 1.367 177.587 176.300 -0.133 0.000 1.141 153 R CA 1.838 57.702 56.100 -0.393 0.000 1.001 153 R CB -0.744 29.122 30.300 -0.724 0.000 0.866 153 R HN 0.908 nan 8.270 nan 0.000 0.468 154 E N 0.338 120.472 120.200 -0.111 0.000 2.076 154 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 154 E C 1.849 178.428 176.600 -0.034 0.000 0.979 154 E CA -0.077 56.283 56.400 -0.068 0.000 0.807 154 E CB -0.149 29.509 29.700 -0.070 0.000 0.761 154 E HN 0.126 nan 8.360 nan 0.000 0.454 155 R N 1.113 121.599 120.500 -0.023 0.000 2.070 155 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 155 R C 2.535 178.853 176.300 0.030 0.000 1.138 155 R CA 1.516 57.611 56.100 -0.008 0.000 0.936 155 R CB -1.097 29.200 30.300 -0.006 0.000 0.839 155 R HN 0.341 nan 8.270 nan 0.000 0.429 156 A N 0.825 123.699 122.820 0.089 0.000 1.884 156 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 156 A C 2.427 180.071 177.584 0.100 0.000 1.197 156 A CA 2.205 54.331 52.037 0.149 0.000 0.637 156 A CB -0.902 18.278 19.000 0.301 0.000 0.827 156 A HN 0.152 nan 8.150 nan 0.000 0.450 157 V N 0.057 120.014 119.914 0.072 0.000 2.867 157 V HA -0.224 3.896 4.120 -0.000 0.000 0.260 157 V C 2.372 178.479 176.094 0.021 0.000 1.099 157 V CA 2.180 64.508 62.300 0.045 0.000 1.122 157 V CB -0.680 31.155 31.823 0.021 0.000 0.708 157 V HN 0.744 nan 8.190 nan 0.000 0.490 158 E N -0.230 119.976 120.200 0.011 0.000 2.102 158 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 158 E C 2.159 178.758 176.600 -0.001 0.000 0.971 158 E CA 0.547 56.941 56.400 -0.010 0.000 0.821 158 E CB 0.019 29.698 29.700 -0.036 0.000 0.777 158 E HN 0.425 nan 8.360 nan 0.000 0.460 159 L N 1.549 122.783 121.223 0.018 0.000 2.046 159 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 159 L C 2.307 179.205 176.870 0.048 0.000 1.077 159 L CA 1.391 56.257 54.840 0.043 0.000 0.747 159 L CB -0.827 41.274 42.059 0.070 0.000 0.896 159 L HN 0.288 nan 8.230 nan 0.000 0.432 160 L N -0.562 120.690 121.223 0.048 0.000 2.017 160 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 160 L C 2.611 179.491 176.870 0.017 0.000 1.073 160 L CA 1.659 56.525 54.840 0.043 0.000 0.745 160 L CB -0.874 41.218 42.059 0.055 0.000 0.894 160 L HN 0.198 nan 8.230 nan 0.000 0.432 161 R N 0.299 120.808 120.500 0.015 0.000 2.117 161 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 161 R C 2.255 178.575 176.300 0.034 0.000 1.143 161 R CA 1.721 57.830 56.100 0.015 0.000 0.968 161 R CB -0.386 29.916 30.300 0.003 0.000 0.863 161 R HN 0.546 nan 8.270 nan 0.000 0.444 162 K N -0.562 119.856 120.400 0.030 0.000 2.001 162 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 162 K C 2.341 178.957 176.600 0.026 0.000 1.048 162 K CA 1.616 57.929 56.287 0.044 0.000 0.932 162 K CB -0.248 32.298 32.500 0.076 0.000 0.715 162 K HN 0.185 nan 8.250 nan 0.000 0.437 163 C N 1.393 120.704 119.300 0.018 0.000 2.398 163 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 163 C C 2.637 177.557 174.990 -0.116 0.000 1.222 163 C CA 0.682 59.688 59.018 -0.019 0.000 1.746 163 C CB -1.007 26.753 27.740 0.032 0.000 2.039 163 C HN 0.413 nan 8.230 nan 0.000 0.470 164 L N 0.420 121.558 121.223 -0.142 0.000 2.083 164 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 164 L C 2.623 179.375 176.870 -0.196 0.000 1.083 164 L CA 1.594 56.252 54.840 -0.304 0.000 0.752 164 L CB -0.774 41.105 42.059 -0.301 0.000 0.899 164 L HN 0.487 nan 8.230 nan 0.000 0.433 165 E N -0.209 119.972 120.200 -0.033 0.000 2.107 165 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 165 E C 1.986 178.521 176.600 -0.108 0.000 0.982 165 E CA 0.863 57.235 56.400 -0.046 0.000 0.809 165 E CB 0.049 29.800 29.700 0.085 0.000 0.756 165 E HN 0.329 nan 8.360 nan 0.000 0.459 166 E N 1.457 121.612 120.200 -0.074 0.000 2.085 166 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 166 E C 1.891 178.447 176.600 -0.074 0.000 0.994 166 E CA 1.147 57.513 56.400 -0.056 0.000 0.801 166 E CB -0.245 29.430 29.700 -0.042 0.000 0.743 166 E HN 0.228 nan 8.360 nan 0.000 0.453 167 L N 0.178 121.316 121.223 -0.142 0.000 2.141 167 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 167 L C 2.360 179.220 176.870 -0.017 0.000 1.094 167 L CA 0.951 55.737 54.840 -0.089 0.000 0.763 167 L CB -0.538 41.396 42.059 -0.208 0.000 0.908 167 L HN 0.180 nan 8.230 nan 0.000 0.437 168 Q N 0.093 119.787 119.800 -0.177 0.000 2.297 168 Q HA -0.148 4.191 4.340 -0.000 0.000 0.204 168 Q C 1.909 177.851 176.000 -0.097 0.000 0.962 168 Q CA 1.103 56.772 55.803 -0.223 0.000 0.879 168 Q CB 0.038 28.449 28.738 -0.544 0.000 0.947 168 Q HN 0.528 nan 8.270 nan 0.000 0.462 169 K N 0.001 120.366 120.400 -0.058 0.000 2.102 169 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 169 K C 1.947 178.558 176.600 0.019 0.000 1.031 169 K CA 0.105 56.382 56.287 -0.016 0.000 0.962 169 K CB 0.392 32.885 32.500 -0.011 0.000 0.811 169 K HN -0.108 nan 8.250 nan 0.000 0.453 170 R N -0.043 120.485 120.500 0.047 0.000 2.090 170 R HA 0.087 4.427 4.340 -0.000 0.000 0.219 170 R C 0.679 177.064 176.300 0.141 0.000 1.100 170 R CA 0.132 56.278 56.100 0.077 0.000 0.991 170 R CB -0.642 29.706 30.300 0.080 0.000 0.893 170 R HN 0.127 nan 8.270 nan 0.000 0.443 171 F N 2.272 122.211 119.950 -0.019 0.000 2.602 171 F HA -0.056 4.471 4.527 -0.000 0.000 0.367 171 F C 1.760 177.560 175.800 0.000 0.000 1.126 171 F CA -0.299 57.702 58.000 0.002 0.000 1.321 171 F CB 0.532 39.533 39.000 0.003 0.000 1.094 171 F HN -0.007 nan 8.300 nan 0.000 0.594 172 I N 2.791 123.116 120.570 -0.409 0.000 3.883 172 I HA 0.201 4.371 4.170 -0.000 0.000 0.326 172 I C -0.281 175.641 176.117 -0.325 0.000 1.283 172 I CA 0.055 61.179 61.300 -0.293 0.000 1.161 172 I CB -0.341 37.509 38.000 -0.250 0.000 1.012 172 I HN 0.168 nan 8.210 nan 0.000 0.421 173 L N 2.052 122.951 121.223 -0.539 0.000 2.292 173 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 173 L C 1.417 178.299 176.870 0.020 0.000 1.065 173 L CA -0.328 54.372 54.840 -0.234 0.000 0.806 173 L CB 0.861 42.789 42.059 -0.217 0.000 1.175 173 L HN 0.141 nan 8.230 nan 0.000 0.431 174 N N 3.365 122.075 118.700 0.018 0.000 2.053 174 N HA -0.242 4.498 4.740 -0.000 0.000 0.200 174 N C 0.787 176.353 175.510 0.093 0.000 1.041 174 N CA 1.504 54.581 53.050 0.046 0.000 0.882 174 N CB -0.155 38.350 38.487 0.030 0.000 1.080 174 N HN 0.581 nan 8.380 nan 0.000 0.481 175 L N 0.315 121.588 121.223 0.082 0.000 3.823 175 L HA -0.179 4.161 4.340 -0.000 0.000 0.525 175 L C -1.505 175.418 176.870 0.088 0.000 1.247 175 L CA -0.222 54.639 54.840 0.034 0.000 0.776 175 L CB -1.252 40.900 42.059 0.153 0.000 1.443 175 L HN 0.383 nan 8.230 nan 0.000 0.831 176 P HA -0.057 nan 4.420 nan 0.000 0.217 176 P C 0.661 178.199 177.300 0.397 0.000 1.154 176 P CA 1.252 64.500 63.100 0.247 0.000 0.841 176 P CB 0.198 31.998 31.700 0.166 0.000 0.788 177 T N -1.885 112.754 114.554 0.143 0.000 2.932 177 T HA 0.646 4.996 4.350 -0.000 0.000 0.289 177 T C -0.833 173.857 174.700 -0.017 0.000 1.039 177 T CA -0.556 61.666 62.100 0.204 0.000 1.024 177 T CB 1.386 70.322 68.868 0.112 0.000 1.090 177 T HN -0.200 nan 8.240 nan 0.000 0.496 178 F N 0.545 120.589 119.950 0.157 0.000 2.579 178 F HA 0.476 5.003 4.527 -0.000 0.000 0.325 178 F C 0.464 176.324 175.800 0.100 0.000 1.162 178 F CA -0.934 57.157 58.000 0.152 0.000 0.946 178 F CB 1.915 41.035 39.000 0.199 0.000 1.211 178 F HN 0.548 nan 8.300 nan 0.000 0.447 179 S N 2.061 117.880 115.700 0.198 0.000 2.549 179 S HA 0.511 4.980 4.470 -0.000 0.000 0.286 179 S C -0.150 174.538 174.600 0.148 0.000 1.314 179 S CA -0.416 57.859 58.200 0.125 0.000 1.062 179 S CB 0.812 64.047 63.200 0.058 0.000 0.865 179 S HN 0.346 nan 8.310 nan 0.000 0.498 180 V N 4.280 124.260 119.914 0.109 0.000 2.876 180 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 180 V C -0.142 175.999 176.094 0.078 0.000 1.085 180 V CA -0.834 61.528 62.300 0.103 0.000 0.945 180 V CB 2.129 34.012 31.823 0.100 0.000 1.017 180 V HN 0.839 nan 8.190 nan 0.000 0.428 181 R N 2.990 123.539 120.500 0.082 0.000 2.663 181 R HA 0.723 5.063 4.340 -0.000 0.000 0.267 181 R C -1.822 174.536 176.300 0.097 0.000 1.038 181 R CA -0.754 55.392 56.100 0.076 0.000 0.886 181 R CB 2.535 32.865 30.300 0.049 0.000 1.249 181 R HN 0.604 nan 8.270 nan 0.000 0.463 182 I N 2.184 122.820 120.570 0.109 0.000 2.785 182 I HA 0.568 4.738 4.170 -0.000 0.000 0.302 182 I C -0.603 175.561 176.117 0.078 0.000 1.069 182 I CA -0.975 60.414 61.300 0.148 0.000 1.045 182 I CB 2.302 40.424 38.000 0.202 0.000 1.236 182 I HN 0.368 nan 8.210 nan 0.000 0.429 183 I N 3.548 124.172 120.570 0.090 0.000 2.512 183 I HA 0.351 4.520 4.170 -0.000 0.000 0.287 183 I C -1.396 174.718 176.117 -0.005 0.000 1.069 183 I CA -0.343 60.959 61.300 0.003 0.000 1.056 183 I CB 1.815 39.840 38.000 0.041 0.000 1.229 183 I HN 0.669 nan 8.210 nan 0.000 0.429 184 D N 3.811 124.129 120.400 -0.136 0.000 2.867 184 D HA 0.399 5.039 4.640 -0.000 0.000 0.308 184 D C 0.905 176.838 176.300 -0.612 0.000 1.202 184 D CA -0.507 53.234 54.000 -0.431 0.000 1.035 184 D CB 0.624 41.330 40.800 -0.156 0.000 1.427 184 D HN 0.213 nan 8.370 nan 0.000 0.570 185 K N -0.583 119.346 120.400 -0.784 0.000 2.362 185 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 185 K C 1.187 177.808 176.600 0.036 0.000 1.045 185 K CA 1.874 58.049 56.287 -0.188 0.000 0.936 185 K CB -1.269 31.236 32.500 0.007 0.000 0.747 185 K HN 0.481 nan 8.250 nan 0.000 0.467 186 N N -0.924 117.794 118.700 0.030 0.000 2.251 186 N HA 0.362 5.102 4.740 -0.000 0.000 0.217 186 N C 0.653 176.192 175.510 0.048 0.000 1.124 186 N CA 0.750 53.871 53.050 0.120 0.000 0.843 186 N CB 1.028 39.638 38.487 0.206 0.000 1.024 186 N HN 0.735 nan 8.380 nan 0.000 0.501 187 G N 0.345 109.100 108.800 -0.075 0.000 2.545 187 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.216 187 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.216 187 G C -0.963 173.665 174.900 -0.454 0.000 1.314 187 G CA -0.818 44.169 45.100 -0.188 0.000 0.906 187 G HN 0.067 nan 8.290 nan 0.000 0.563 188 I N 2.729 123.079 120.570 -0.366 0.000 2.297 188 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 188 I C 0.076 175.978 176.117 -0.358 0.000 1.033 188 I CA -0.700 60.414 61.300 -0.310 0.000 1.253 188 I CB 1.057 38.992 38.000 -0.108 0.000 1.396 188 I HN 0.418 nan 8.210 nan 0.000 0.476 189 H N 4.435 123.517 119.070 0.021 0.000 2.469 189 H HA 0.405 4.961 4.556 -0.000 0.000 0.342 189 H C -0.302 175.036 175.328 0.016 0.000 1.115 189 H CA -0.800 55.255 56.048 0.012 0.000 1.204 189 H CB 1.222 30.985 29.762 0.003 0.000 1.492 189 H HN 0.448 nan 8.280 nan 0.000 0.499 190 D N 1.202 121.675 120.400 0.121 0.000 2.228 190 D HA 0.444 5.084 4.640 -0.000 0.000 0.259 190 D C 0.228 176.573 176.300 0.075 0.000 1.249 190 D CA 0.085 54.128 54.000 0.072 0.000 0.997 190 D CB 0.687 41.515 40.800 0.047 0.000 1.151 190 D HN 0.288 nan 8.370 nan 0.000 0.536 191 L N -0.732 120.523 121.223 0.052 0.000 2.947 191 L HA 0.184 4.523 4.340 -0.000 0.000 0.267 191 L C -1.320 175.570 176.870 0.033 0.000 1.004 191 L CA -1.006 53.859 54.840 0.042 0.000 0.937 191 L CB 1.733 43.823 42.059 0.051 0.000 1.496 191 L HN 0.286 nan 8.230 nan 0.000 0.409 192 D N 1.310 121.723 120.400 0.021 0.000 2.382 192 D HA 0.129 4.769 4.640 -0.000 0.000 0.240 192 D C -0.455 175.863 176.300 0.030 0.000 1.146 192 D CA -0.097 53.913 54.000 0.016 0.000 0.897 192 D CB 0.723 41.523 40.800 -0.000 0.000 1.197 192 D HN 0.318 nan 8.370 nan 0.000 0.432 193 N N 1.053 119.774 118.700 0.036 0.000 2.518 193 N HA 0.102 4.842 4.740 -0.000 0.000 0.266 193 N C 0.021 175.556 175.510 0.042 0.000 1.196 193 N CA -0.269 52.821 53.050 0.067 0.000 0.947 193 N CB 0.882 39.413 38.487 0.074 0.000 1.098 193 N HN 0.270 nan 8.380 nan 0.000 0.450 194 I N 0.922 121.540 120.570 0.080 0.000 2.322 194 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 194 I C 0.937 177.032 176.117 -0.036 0.000 1.060 194 I CA 0.082 61.362 61.300 -0.034 0.000 1.309 194 I CB -0.335 37.658 38.000 -0.013 0.000 1.415 194 I HN 0.285 nan 8.210 nan 0.000 0.492 195 S N 6.313 121.881 115.700 -0.221 0.000 2.648 195 S HA 0.804 5.274 4.470 -0.000 0.000 0.305 195 S C -1.041 173.275 174.600 -0.474 0.000 1.094 195 S CA -0.376 57.741 58.200 -0.138 0.000 0.983 195 S CB 1.167 64.360 63.200 -0.011 0.000 1.101 195 S HN 0.245 nan 8.310 nan 0.000 0.514 196 F N 1.657 121.672 119.950 0.108 0.000 2.536 196 F HA 0.406 4.933 4.527 -0.000 0.000 0.322 196 F C -2.049 173.791 175.800 0.066 0.000 1.144 196 F CA -1.804 56.246 58.000 0.084 0.000 0.924 196 F CB 1.379 40.439 39.000 0.100 0.000 1.181 196 F HN 0.386 nan 8.300 nan 0.000 0.438 197 P HA 0.016 nan 4.420 nan 0.000 0.207 197 P C -0.339 177.029 177.300 0.113 0.000 1.333 197 P CA 0.499 63.667 63.100 0.113 0.000 0.881 197 P CB -0.533 31.217 31.700 0.083 0.000 1.634 198 K N 0.010 120.485 120.400 0.125 0.000 2.182 198 K HA 0.679 4.999 4.320 -0.000 0.000 0.262 198 K C 0.452 177.096 176.600 0.073 0.000 0.957 198 K CA -0.366 55.978 56.287 0.095 0.000 0.842 198 K CB 0.185 32.747 32.500 0.103 0.000 1.099 198 K HN 0.279 nan 8.250 nan 0.000 0.438 199 Q N 0.000 119.832 119.800 0.054 0.000 2.315 199 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 199 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 199 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 199 Q HN 0.000 nan 8.270 nan 0.000 0.481