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 3fa8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVFVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.336 177.300 0.061 0.000 1.155 1 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 2 N N 1.202 119.933 118.700 0.053 0.000 2.407 2 N HA 0.314 4.622 4.740 -0.720 0.000 0.277 2 N C -0.109 175.532 175.510 0.219 0.000 0.995 2 N CA -0.518 52.630 53.050 0.163 0.000 0.903 2 N CB 0.858 39.406 38.487 0.102 0.000 1.218 2 N HN 0.017 nan 8.380 nan 0.000 0.487 3 F N 0.487 120.612 119.950 0.293 0.000 2.811 3 F HA 0.194 4.286 4.527 -0.726 0.000 0.301 3 F C 1.224 177.326 175.800 0.503 0.000 1.151 3 F CA -0.002 58.243 58.000 0.409 0.000 1.412 3 F CB 0.111 39.393 39.000 0.470 0.000 1.113 3 F HN 0.225 nan 8.300 nan 0.000 0.579 4 S N 0.195 116.166 115.700 0.452 0.000 2.572 4 S HA 0.559 4.598 4.470 -0.720 0.000 0.279 4 S C 0.590 175.326 174.600 0.228 0.000 1.341 4 S CA 0.258 58.645 58.200 0.312 0.000 1.043 4 S CB 0.766 64.046 63.200 0.134 0.000 0.887 4 S HN 0.520 nan 8.310 nan 0.000 0.516 5 G N 2.103 110.969 108.800 0.110 0.000 2.356 5 G HA2 0.108 3.636 3.960 -0.720 0.000 0.300 5 G HA3 0.108 3.636 3.960 -0.720 0.000 0.300 5 G C -2.021 172.714 174.900 -0.275 0.000 1.331 5 G CA -1.057 43.885 45.100 -0.264 0.000 0.905 5 G HN 0.530 nan 8.290 nan 0.000 0.587 6 N N 0.452 118.928 118.700 -0.372 0.000 2.527 6 N HA 0.363 4.671 4.740 -0.720 0.000 0.236 6 N C -1.152 174.212 175.510 -0.244 0.000 0.999 6 N CA -0.049 52.889 53.050 -0.187 0.000 0.935 6 N CB 0.883 39.310 38.487 -0.101 0.000 1.132 6 N HN 0.430 nan 8.380 nan 0.000 0.511 7 W N 2.194 123.508 121.300 0.022 0.000 2.390 7 W HA 0.355 4.616 4.660 -0.665 0.000 0.312 7 W C 0.482 177.111 176.519 0.184 0.000 1.123 7 W CA -0.703 56.683 57.345 0.068 0.000 1.202 7 W CB 1.153 30.562 29.460 -0.085 0.000 1.251 7 W HN -0.069 nan 8.180 nan 0.000 0.511 8 K N 4.353 125.034 120.400 0.468 0.000 2.270 8 K HA 0.450 4.338 4.320 -0.720 0.000 0.255 8 K C -0.677 176.127 176.600 0.341 0.000 0.936 8 K CA -1.146 55.355 56.287 0.356 0.000 0.809 8 K CB 2.545 35.147 32.500 0.170 0.000 1.131 8 K HN 0.593 nan 8.250 nan 0.000 0.427 9 I N 4.101 124.754 120.570 0.138 0.000 2.556 9 I HA 0.031 3.769 4.170 -0.720 0.000 0.284 9 I C 1.079 177.088 176.117 -0.181 0.000 1.114 9 I CA 0.081 61.182 61.300 -0.332 0.000 1.418 9 I CB 0.446 38.153 38.000 -0.488 0.000 1.394 9 I HN 0.703 nan 8.210 nan 0.000 0.552 10 I N 4.202 124.641 120.570 -0.219 0.000 4.456 10 I HA 0.400 4.138 4.170 -0.720 0.000 0.329 10 I C 0.012 176.059 176.117 -0.116 0.000 1.313 10 I CA -0.209 61.029 61.300 -0.105 0.000 1.205 10 I CB 0.225 38.206 38.000 -0.031 0.000 1.179 10 I HN 0.359 nan 8.210 nan 0.000 0.419 11 R N 1.094 121.484 120.500 -0.183 0.000 2.668 11 R HA 0.649 4.557 4.340 -0.720 0.000 0.272 11 R C -1.400 174.797 176.300 -0.172 0.000 1.019 11 R CA -0.482 55.539 56.100 -0.131 0.000 0.894 11 R CB 2.051 32.298 30.300 -0.087 0.000 1.228 11 R HN 0.136 nan 8.270 nan 0.000 0.460 12 S N 0.858 116.496 115.700 -0.104 0.000 2.572 12 S HA 0.426 4.464 4.470 -0.720 0.000 0.274 12 S C -1.656 172.935 174.600 -0.014 0.000 1.150 12 S CA -0.511 57.638 58.200 -0.085 0.000 0.944 12 S CB 1.446 64.598 63.200 -0.081 0.000 1.071 12 S HN 0.527 nan 8.310 nan 0.000 0.479 13 E N 2.941 123.147 120.200 0.011 0.000 2.241 13 E HA 0.568 4.486 4.350 -0.720 0.000 0.263 13 E C -0.098 176.545 176.600 0.072 0.000 0.882 13 E CA -0.129 56.292 56.400 0.035 0.000 0.769 13 E CB 0.965 30.676 29.700 0.019 0.000 1.185 13 E HN 0.644 nan 8.360 nan 0.000 0.415 14 N N 2.813 121.560 118.700 0.078 0.000 2.925 14 N HA -0.242 4.066 4.740 -0.720 0.000 0.244 14 N C -0.094 175.497 175.510 0.136 0.000 1.000 14 N CA 0.981 54.079 53.050 0.080 0.000 0.895 14 N CB -1.464 37.060 38.487 0.061 0.000 1.119 14 N HN 0.491 nan 8.380 nan 0.000 0.569 15 F N 1.298 121.245 119.950 -0.006 0.000 2.128 15 F HA 0.124 4.240 4.527 -0.684 0.000 0.295 15 F C 2.241 178.040 175.800 -0.002 0.000 1.100 15 F CA 2.213 60.211 58.000 -0.003 0.000 1.260 15 F CB -0.420 38.576 39.000 -0.007 0.000 1.009 15 F HN 0.331 nan 8.300 nan 0.000 0.476 16 E N -0.130 119.988 120.200 -0.138 0.000 2.110 16 E HA -0.239 3.679 4.350 -0.720 0.000 0.193 16 E C 1.889 178.389 176.600 -0.167 0.000 0.988 16 E CA 1.563 57.821 56.400 -0.238 0.000 0.804 16 E CB -0.027 29.614 29.700 -0.098 0.000 0.745 16 E HN 0.456 nan 8.360 nan 0.000 0.458 17 E N 0.533 120.686 120.200 -0.078 0.000 2.106 17 E HA -0.175 3.744 4.350 -0.720 0.000 0.192 17 E C 1.903 178.470 176.600 -0.055 0.000 0.984 17 E CA 0.771 57.141 56.400 -0.051 0.000 0.806 17 E CB -0.244 29.447 29.700 -0.015 0.000 0.750 17 E HN 0.213 nan 8.360 nan 0.000 0.458 18 L N 0.496 121.690 121.223 -0.048 0.000 2.012 18 L HA -0.154 3.754 4.340 -0.720 0.000 0.210 18 L C 1.868 178.686 176.870 -0.087 0.000 1.073 18 L CA 1.690 56.510 54.840 -0.035 0.000 0.748 18 L CB -0.461 41.617 42.059 0.032 0.000 0.891 18 L HN 0.154 nan 8.230 nan 0.000 0.431 19 L N -0.473 120.633 121.223 -0.195 0.000 2.083 19 L HA -0.247 3.661 4.340 -0.720 0.000 0.209 19 L C 2.677 179.473 176.870 -0.124 0.000 1.083 19 L CA 1.761 56.482 54.840 -0.199 0.000 0.752 19 L CB -0.726 41.128 42.059 -0.342 0.000 0.899 19 L HN 0.357 nan 8.230 nan 0.000 0.433 20 K N 0.467 120.800 120.400 -0.112 0.000 2.032 20 K HA -0.181 3.707 4.320 -0.720 0.000 0.209 20 K C 1.952 178.521 176.600 -0.051 0.000 1.048 20 K CA 1.962 58.205 56.287 -0.073 0.000 0.927 20 K CB -0.051 32.413 32.500 -0.061 0.000 0.712 20 K HN 0.321 nan 8.250 nan 0.000 0.441 21 V N -0.972 118.915 119.914 -0.044 0.000 2.970 21 V HA -0.048 3.640 4.120 -0.720 0.000 0.260 21 V C 1.725 177.804 176.094 -0.026 0.000 1.100 21 V CA 1.092 63.374 62.300 -0.029 0.000 1.122 21 V CB -0.453 31.358 31.823 -0.020 0.000 0.721 21 V HN 0.196 nan 8.190 nan 0.000 0.483 22 L N 1.228 122.431 121.223 -0.033 0.000 2.554 22 L HA 0.410 4.318 4.340 -0.720 0.000 0.226 22 L C 1.955 178.808 176.870 -0.028 0.000 1.137 22 L CA 0.868 55.692 54.840 -0.027 0.000 0.863 22 L CB -0.416 41.626 42.059 -0.028 0.000 0.985 22 L HN 0.633 nan 8.230 nan 0.000 0.451 23 G N -0.214 108.566 108.800 -0.033 0.000 2.157 23 G HA2 -0.236 3.293 3.960 -0.720 0.000 0.239 23 G HA3 -0.236 3.293 3.960 -0.720 0.000 0.239 23 G C 0.236 175.116 174.900 -0.034 0.000 0.982 23 G CA -0.062 45.020 45.100 -0.029 0.000 0.650 23 G HN 0.065 nan 8.290 nan 0.000 0.527 24 V N 1.985 121.871 119.914 -0.047 0.000 2.585 24 V HA 0.321 4.009 4.120 -0.720 0.000 0.296 24 V C 1.072 177.136 176.094 -0.049 0.000 1.035 24 V CA 0.064 62.333 62.300 -0.052 0.000 1.084 24 V CB 0.546 32.323 31.823 -0.077 0.000 0.953 24 V HN 0.771 nan 8.190 nan 0.000 0.483 25 N N 4.274 122.952 118.700 -0.037 0.000 2.415 25 N HA 0.071 4.379 4.740 -0.720 0.000 0.248 25 N C 0.726 176.214 175.510 -0.037 0.000 1.271 25 N CA 0.056 53.087 53.050 -0.032 0.000 0.913 25 N CB 1.132 39.606 38.487 -0.022 0.000 1.129 25 N HN 0.253 nan 8.380 nan 0.000 0.444 26 V N 1.326 121.221 119.914 -0.032 0.000 2.490 26 V HA -0.235 3.453 4.120 -0.720 0.000 0.250 26 V C 1.887 177.964 176.094 -0.028 0.000 1.061 26 V CA 1.646 63.927 62.300 -0.033 0.000 1.064 26 V CB -0.693 31.114 31.823 -0.025 0.000 0.670 26 V HN 0.714 nan 8.190 nan 0.000 0.461 27 M N -0.749 118.838 119.600 -0.021 0.000 2.067 27 M HA -0.170 3.878 4.480 -0.720 0.000 0.260 27 M C 2.223 178.513 176.300 -0.017 0.000 1.069 27 M CA 2.041 57.332 55.300 -0.015 0.000 1.117 27 M CB -1.012 31.582 32.600 -0.010 0.000 1.334 27 M HN 0.318 nan 8.290 nan 0.000 0.407 28 L N -0.526 120.684 121.223 -0.022 0.000 2.141 28 L HA -0.176 3.732 4.340 -0.720 0.000 0.209 28 L C 2.769 179.614 176.870 -0.042 0.000 1.094 28 L CA 1.004 55.830 54.840 -0.023 0.000 0.763 28 L CB -0.613 41.431 42.059 -0.024 0.000 0.908 28 L HN 0.333 nan 8.230 nan 0.000 0.437 29 R N -0.032 120.429 120.500 -0.065 0.000 2.073 29 R HA -0.119 3.789 4.340 -0.720 0.000 0.234 29 R C 2.296 178.557 176.300 -0.065 0.000 1.134 29 R CA 0.896 56.933 56.100 -0.105 0.000 0.952 29 R CB -0.280 29.953 30.300 -0.112 0.000 0.850 29 R HN 0.193 nan 8.270 nan 0.000 0.433 30 K N 1.026 121.404 120.400 -0.036 0.000 2.057 30 K HA -0.060 3.828 4.320 -0.720 0.000 0.207 30 K C 2.111 178.714 176.600 0.005 0.000 1.049 30 K CA 1.115 57.394 56.287 -0.014 0.000 0.931 30 K CB -0.363 32.131 32.500 -0.010 0.000 0.714 30 K HN 0.231 nan 8.250 nan 0.000 0.440 31 I N 0.993 121.566 120.570 0.005 0.000 2.163 31 I HA -0.286 3.452 4.170 -0.720 0.000 0.243 31 I C 2.308 178.453 176.117 0.047 0.000 1.085 31 I CA 1.319 62.632 61.300 0.022 0.000 1.347 31 I CB -0.384 37.626 38.000 0.018 0.000 1.044 31 I HN 0.050 nan 8.210 nan 0.000 0.408 32 A N 0.329 123.177 122.820 0.046 0.000 2.024 32 A HA -0.146 3.742 4.320 -0.720 0.000 0.220 32 A C 2.122 179.833 177.584 0.211 0.000 1.164 32 A CA 1.963 54.077 52.037 0.128 0.000 0.643 32 A CB -0.771 18.274 19.000 0.075 0.000 0.806 32 A HN 0.430 nan 8.150 nan 0.000 0.451 33 V N -4.064 115.926 119.914 0.127 0.000 3.621 33 V HA 0.616 4.304 4.120 -0.720 0.000 0.285 33 V C 1.014 177.158 176.094 0.083 0.000 1.346 33 V CA -0.198 62.189 62.300 0.145 0.000 1.104 33 V CB -1.301 30.588 31.823 0.110 0.000 0.913 33 V HN 0.542 nan 8.190 nan 0.000 0.432 34 A N 0.569 123.427 122.820 0.063 0.000 2.425 34 A HA 0.701 4.590 4.320 -0.720 0.000 0.242 34 A C 1.860 179.469 177.584 0.042 0.000 1.077 34 A CA 0.480 52.543 52.037 0.043 0.000 0.781 34 A CB 0.445 19.465 19.000 0.034 0.000 1.020 34 A HN 0.986 nan 8.150 nan 0.000 0.494 35 A N 1.552 124.390 122.820 0.030 0.000 1.917 35 A HA 0.023 3.911 4.320 -0.720 0.000 0.219 35 A C 2.284 179.885 177.584 0.028 0.000 1.182 35 A CA 2.582 54.634 52.037 0.025 0.000 0.633 35 A CB -1.065 17.947 19.000 0.019 0.000 0.819 35 A HN 1.828 nan 8.150 nan 0.000 0.448 36 A N -1.200 121.638 122.820 0.029 0.000 2.121 36 A HA 0.080 3.969 4.320 -0.720 0.000 0.218 36 A C 2.010 179.616 177.584 0.036 0.000 1.154 36 A CA 1.636 53.691 52.037 0.030 0.000 0.679 36 A CB -0.376 18.640 19.000 0.026 0.000 0.795 36 A HN 0.414 nan 8.150 nan 0.000 0.458 37 S N -0.876 114.851 115.700 0.045 0.000 2.557 37 S HA 0.126 4.164 4.470 -0.720 0.000 0.223 37 S C 0.620 175.251 174.600 0.052 0.000 0.969 37 S CA -0.404 57.829 58.200 0.055 0.000 0.927 37 S CB -0.086 63.160 63.200 0.077 0.000 0.806 37 S HN 0.633 nan 8.310 nan 0.000 0.489 38 K N 3.924 124.349 120.400 0.041 0.000 2.447 38 K HA 0.053 3.941 4.320 -0.720 0.000 0.281 38 K C -2.689 173.942 176.600 0.052 0.000 1.031 38 K CA -1.124 55.183 56.287 0.032 0.000 1.019 38 K CB 0.379 32.893 32.500 0.023 0.000 0.918 38 K HN 0.025 nan 8.250 nan 0.000 0.476 39 P HA 0.149 nan 4.420 nan 0.000 0.286 39 P C -1.459 175.957 177.300 0.194 0.000 1.269 39 P CA -0.508 62.660 63.100 0.113 0.000 0.787 39 P CB 1.605 33.380 31.700 0.125 0.000 0.920 40 A N 3.562 126.461 122.820 0.132 0.000 2.305 40 A HA 0.584 4.473 4.320 -0.720 0.000 0.322 40 A C -0.543 177.090 177.584 0.082 0.000 1.187 40 A CA -0.639 51.486 52.037 0.146 0.000 0.825 40 A CB 0.878 19.939 19.000 0.101 0.000 1.164 40 A HN 0.362 nan 8.150 nan 0.000 0.498 41 V N 2.719 122.675 119.914 0.070 0.000 2.407 41 V HA 0.357 4.045 4.120 -0.720 0.000 0.291 41 V C -0.063 176.091 176.094 0.101 0.000 1.018 41 V CA -0.496 61.785 62.300 -0.033 0.000 0.842 41 V CB 1.441 33.071 31.823 -0.321 0.000 0.996 41 V HN 0.988 nan 8.190 nan 0.000 0.426 42 E N 5.499 125.738 120.200 0.065 0.000 2.134 42 E HA 0.611 4.529 4.350 -0.720 0.000 0.278 42 E C -1.338 175.339 176.600 0.128 0.000 0.959 42 E CA -0.496 55.978 56.400 0.122 0.000 0.783 42 E CB 1.247 31.013 29.700 0.111 0.000 1.095 42 E HN 0.653 nan 8.360 nan 0.000 0.399 43 I N 4.316 125.035 120.570 0.249 0.000 2.465 43 I HA 0.323 4.061 4.170 -0.720 0.000 0.291 43 I C -0.352 175.910 176.117 0.242 0.000 1.014 43 I CA -0.872 60.577 61.300 0.247 0.000 1.093 43 I CB 1.967 40.192 38.000 0.374 0.000 1.267 43 I HN 0.393 nan 8.210 nan 0.000 0.431 44 K N 6.509 127.037 120.400 0.214 0.000 2.483 44 K HA 0.345 4.234 4.320 -0.720 0.000 0.256 44 K C -0.989 175.576 176.600 -0.057 0.000 0.961 44 K CA -0.539 55.812 56.287 0.106 0.000 0.873 44 K CB 1.466 34.027 32.500 0.102 0.000 1.107 44 K HN 0.596 nan 8.250 nan 0.000 0.432 45 Q N 3.729 123.441 119.800 -0.146 0.000 2.290 45 Q HA 0.191 4.099 4.340 -0.720 0.000 0.259 45 Q C -1.200 174.627 176.000 -0.289 0.000 0.941 45 Q CA -0.417 55.092 55.803 -0.489 0.000 0.912 45 Q CB 1.310 29.745 28.738 -0.504 0.000 1.244 45 Q HN 0.582 nan 8.270 nan 0.000 0.441 46 E N 3.547 123.555 120.200 -0.320 0.000 2.437 46 E HA 0.319 4.237 4.350 -0.720 0.000 0.238 46 E C 0.140 176.664 176.600 -0.127 0.000 0.969 46 E CA -0.084 56.219 56.400 -0.161 0.000 0.759 46 E CB 1.253 30.884 29.700 -0.115 0.000 1.283 46 E HN 1.038 nan 8.360 nan 0.000 0.416 47 G N 3.709 112.466 108.800 -0.072 0.000 2.602 47 G HA2 -0.375 3.153 3.960 -0.720 0.000 0.310 47 G HA3 -0.375 3.153 3.960 -0.720 0.000 0.310 47 G C 0.513 175.471 174.900 0.098 0.000 1.183 47 G CA 0.480 45.594 45.100 0.023 0.000 0.979 47 G HN 0.548 nan 8.290 nan 0.000 0.545 48 D N 1.488 121.988 120.400 0.167 0.000 2.339 48 D HA 0.265 4.473 4.640 -0.720 0.000 0.217 48 D C 0.941 177.355 176.300 0.190 0.000 1.050 48 D CA 0.981 55.176 54.000 0.324 0.000 0.856 48 D CB 0.125 41.119 40.800 0.323 0.000 0.922 48 D HN 0.326 nan 8.370 nan 0.000 0.518 49 T N 0.722 115.250 114.554 -0.043 0.000 2.767 49 T HA 0.379 4.297 4.350 -0.720 0.000 0.288 49 T C -0.278 174.182 174.700 -0.400 0.000 0.963 49 T CA -0.309 61.715 62.100 -0.126 0.000 1.019 49 T CB 0.651 69.460 68.868 -0.099 0.000 0.923 49 T HN -0.207 nan 8.240 nan 0.000 0.468 50 F N 2.436 122.060 119.950 -0.544 0.000 2.495 50 F HA 0.511 4.623 4.527 -0.690 0.000 0.327 50 F C -0.381 175.138 175.800 -0.469 0.000 1.103 50 F CA -1.310 56.308 58.000 -0.638 0.000 0.949 50 F CB 1.478 39.722 39.000 -1.260 0.000 1.142 50 F HN 0.529 nan 8.300 nan 0.000 0.457 51 Y N 4.439 124.624 120.300 -0.192 0.000 2.331 51 Y HA 0.766 4.897 4.550 -0.699 0.000 0.334 51 Y C -1.463 174.410 175.900 -0.046 0.000 0.960 51 Y CA -1.193 56.834 58.100 -0.121 0.000 1.130 51 Y CB 0.957 39.365 38.460 -0.088 0.000 1.164 51 Y HN 0.477 nan 8.280 nan 0.000 0.458 52 I N 7.221 127.426 120.570 -0.608 0.000 2.478 52 I HA 0.376 4.114 4.170 -0.720 0.000 0.287 52 I C -1.047 174.698 176.117 -0.619 0.000 1.042 52 I CA -0.952 60.066 61.300 -0.469 0.000 1.067 52 I CB 1.959 39.834 38.000 -0.209 0.000 1.233 52 I HN 0.540 nan 8.210 nan 0.000 0.431 53 K N 5.029 125.121 120.400 -0.515 0.000 2.274 53 K HA 0.579 4.467 4.320 -0.720 0.000 0.262 53 K C -1.097 175.414 176.600 -0.149 0.000 0.961 53 K CA -0.263 55.835 56.287 -0.315 0.000 0.833 53 K CB 1.682 34.075 32.500 -0.179 0.000 1.102 53 K HN 0.550 nan 8.250 nan 0.000 0.436 54 T N 2.181 116.666 114.554 -0.115 0.000 2.779 54 T HA 0.342 4.260 4.350 -0.720 0.000 0.280 54 T C -0.960 173.724 174.700 -0.027 0.000 0.987 54 T CA -0.499 61.556 62.100 -0.075 0.000 0.966 54 T CB 1.426 70.235 68.868 -0.099 0.000 0.933 54 T HN 0.463 nan 8.240 nan 0.000 0.442 55 S N 1.924 117.626 115.700 0.003 0.000 2.526 55 S HA 0.817 4.855 4.470 -0.720 0.000 0.293 55 S C 0.239 174.858 174.600 0.032 0.000 1.092 55 S CA -0.918 57.293 58.200 0.019 0.000 0.980 55 S CB 1.928 65.145 63.200 0.028 0.000 1.048 55 S HN 0.913 nan 8.310 nan 0.000 0.483 56 T N -2.053 112.520 114.554 0.031 0.000 2.762 56 T HA 0.451 4.369 4.350 -0.720 0.000 0.272 56 T C 1.470 176.190 174.700 0.032 0.000 0.982 56 T CA 0.005 62.126 62.100 0.036 0.000 1.013 56 T CB 0.374 69.265 68.868 0.037 0.000 1.309 56 T HN 0.533 nan 8.240 nan 0.000 0.572 57 T N -1.114 113.459 114.554 0.031 0.000 2.929 57 T HA -0.074 3.844 4.350 -0.720 0.000 0.271 57 T C 1.707 176.422 174.700 0.025 0.000 1.085 57 T CA 1.555 63.671 62.100 0.027 0.000 1.125 57 T CB -0.761 68.122 68.868 0.025 0.000 0.874 57 T HN 1.090 nan 8.240 nan 0.000 0.494 58 V N -3.320 116.609 119.914 0.026 0.000 3.548 58 V HA 0.544 4.232 4.120 -0.720 0.000 0.279 58 V C 0.484 176.592 176.094 0.024 0.000 1.446 58 V CA -0.857 61.457 62.300 0.024 0.000 1.023 58 V CB -0.307 31.530 31.823 0.023 0.000 0.820 58 V HN 0.229 nan 8.190 nan 0.000 0.438 59 R N 0.110 120.625 120.500 0.025 0.000 2.795 59 R HA 0.813 4.721 4.340 -0.720 0.000 0.275 59 R C -1.149 175.163 176.300 0.021 0.000 0.981 59 R CA -0.244 55.870 56.100 0.023 0.000 0.917 59 R CB 2.388 32.703 30.300 0.024 0.000 1.202 59 R HN 0.327 nan 8.270 nan 0.000 0.469 60 T N 0.969 115.534 114.554 0.018 0.000 2.971 60 T HA 0.453 4.371 4.350 -0.720 0.000 0.304 60 T C -0.905 173.802 174.700 0.010 0.000 1.038 60 T CA -0.858 61.251 62.100 0.015 0.000 1.007 60 T CB 1.959 70.841 68.868 0.024 0.000 1.055 60 T HN 0.740 nan 8.240 nan 0.000 0.451 61 T N 0.224 114.774 114.554 -0.007 0.000 2.900 61 T HA 0.764 4.682 4.350 -0.720 0.000 0.303 61 T C -1.206 173.466 174.700 -0.047 0.000 1.142 61 T CA -1.002 61.092 62.100 -0.011 0.000 1.007 61 T CB 2.413 71.274 68.868 -0.012 0.000 1.156 61 T HN 0.506 nan 8.240 nan 0.000 0.490 62 E N 0.887 121.065 120.200 -0.036 0.000 2.248 62 E HA 0.655 4.573 4.350 -0.720 0.000 0.267 62 E C -0.940 175.622 176.600 -0.064 0.000 0.877 62 E CA -0.835 55.502 56.400 -0.106 0.000 0.759 62 E CB 2.286 31.998 29.700 0.020 0.000 1.182 62 E HN 0.560 nan 8.360 nan 0.000 0.418 63 I N 2.285 122.777 120.570 -0.130 0.000 2.608 63 I HA 0.372 4.110 4.170 -0.720 0.000 0.295 63 I C -0.623 175.460 176.117 -0.057 0.000 1.049 63 I CA -0.934 60.357 61.300 -0.014 0.000 1.063 63 I CB 1.828 39.870 38.000 0.071 0.000 1.248 63 I HN 0.341 nan 8.210 nan 0.000 0.424 64 N N 6.325 125.021 118.700 -0.006 0.000 2.314 64 N HA 0.643 4.951 4.740 -0.720 0.000 0.294 64 N C -1.362 174.069 175.510 -0.132 0.000 1.029 64 N CA -0.303 52.715 53.050 -0.053 0.000 0.845 64 N CB 2.733 41.248 38.487 0.046 0.000 1.321 64 N HN 0.460 nan 8.380 nan 0.000 0.481 65 F N -0.784 118.996 119.950 -0.283 0.000 2.686 65 F HA 0.582 4.668 4.527 -0.735 0.000 0.311 65 F C -0.956 174.766 175.800 -0.130 0.000 1.128 65 F CA -1.169 56.574 58.000 -0.427 0.000 0.946 65 F CB 1.627 39.892 39.000 -1.225 0.000 1.336 65 F HN 0.107 nan 8.300 nan 0.000 0.457 66 K N 1.976 122.476 120.400 0.166 0.000 2.324 66 K HA 0.670 4.559 4.320 -0.720 0.000 0.253 66 K C -1.340 175.417 176.600 0.263 0.000 0.932 66 K CA -0.903 55.488 56.287 0.172 0.000 0.799 66 K CB 2.158 34.721 32.500 0.106 0.000 1.154 66 K HN 0.744 nan 8.250 nan 0.000 0.425 67 V N 3.496 123.545 119.914 0.225 0.000 2.644 67 V HA 0.088 3.776 4.120 -0.720 0.000 0.305 67 V C 1.398 177.527 176.094 0.059 0.000 1.053 67 V CA 1.775 64.103 62.300 0.047 0.000 1.186 67 V CB 0.426 32.155 31.823 -0.156 0.000 0.895 67 V HN 1.170 nan 8.190 nan 0.000 0.490 68 G N 3.739 112.546 108.800 0.011 0.000 2.176 68 G HA2 -0.197 3.332 3.960 -0.720 0.000 0.253 68 G HA3 -0.197 3.332 3.960 -0.720 0.000 0.253 68 G C -0.031 174.901 174.900 0.054 0.000 0.979 68 G CA 0.176 45.292 45.100 0.028 0.000 0.641 68 G HN 0.709 nan 8.290 nan 0.000 0.530 69 E N 0.888 121.148 120.200 0.100 0.000 2.176 69 E HA 0.439 4.357 4.350 -0.720 0.000 0.267 69 E C -0.330 176.380 176.600 0.183 0.000 0.893 69 E CA -0.700 55.773 56.400 0.121 0.000 0.761 69 E CB 1.510 31.288 29.700 0.131 0.000 1.133 69 E HN 0.502 nan 8.360 nan 0.000 0.409 70 E N 2.450 122.719 120.200 0.115 0.000 2.392 70 E HA 0.209 4.128 4.350 -0.720 0.000 0.264 70 E C -0.562 176.165 176.600 0.212 0.000 1.024 70 E CA 0.229 56.678 56.400 0.082 0.000 0.903 70 E CB 0.393 30.086 29.700 -0.012 0.000 0.963 70 E HN 0.298 nan 8.360 nan 0.000 0.432 71 F N -0.999 118.946 119.950 -0.008 0.000 2.692 71 F HA 0.523 4.601 4.527 -0.749 0.000 0.320 71 F C -0.785 175.020 175.800 0.008 0.000 1.123 71 F CA -1.400 56.615 58.000 0.025 0.000 0.961 71 F CB 1.147 40.194 39.000 0.079 0.000 1.383 71 F HN 0.282 nan 8.300 nan 0.000 0.483 72 E N 0.635 120.900 120.200 0.109 0.000 2.183 72 E HA 0.503 4.421 4.350 -0.720 0.000 0.271 72 E C -1.152 175.502 176.600 0.089 0.000 0.919 72 E CA -0.405 55.986 56.400 -0.015 0.000 0.781 72 E CB 1.937 31.657 29.700 0.034 0.000 1.140 72 E HN 0.862 nan 8.360 nan 0.000 0.402 73 E N 2.945 123.138 120.200 -0.011 0.000 2.296 73 E HA 0.366 4.284 4.350 -0.720 0.000 0.224 73 E C -0.859 175.754 176.600 0.022 0.000 0.949 73 E CA -0.927 55.516 56.400 0.072 0.000 0.879 73 E CB 1.190 30.984 29.700 0.157 0.000 1.922 73 E HN 0.374 nan 8.360 nan 0.000 0.437 74 Q N 0.508 120.329 119.800 0.035 0.000 2.413 74 Q HA 0.374 4.282 4.340 -0.720 0.000 0.276 74 Q C -0.823 175.196 176.000 0.031 0.000 1.099 74 Q CA -0.874 54.942 55.803 0.022 0.000 0.814 74 Q CB 2.388 31.140 28.738 0.024 0.000 1.379 74 Q HN 0.703 nan 8.270 nan 0.000 0.436 75 T N -2.437 112.132 114.554 0.026 0.000 2.726 75 T HA 0.058 3.976 4.350 -0.720 0.000 0.294 75 T C 1.190 175.921 174.700 0.052 0.000 1.013 75 T CA -0.405 61.720 62.100 0.042 0.000 0.996 75 T CB 0.687 69.570 68.868 0.026 0.000 1.016 75 T HN 0.419 nan 8.240 nan 0.000 0.529 76 V N 1.034 120.991 119.914 0.071 0.000 2.453 76 V HA -0.118 3.570 4.120 -0.720 0.000 0.252 76 V C 1.373 177.516 176.094 0.081 0.000 1.068 76 V CA 2.512 64.871 62.300 0.098 0.000 1.070 76 V CB -1.041 30.862 31.823 0.134 0.000 0.664 76 V HN 1.033 nan 8.190 nan 0.000 0.461 77 D N -1.399 119.029 120.400 0.046 0.000 2.738 77 D HA 0.289 4.497 4.640 -0.720 0.000 0.246 77 D C 1.223 177.535 176.300 0.020 0.000 1.270 77 D CA 0.391 54.406 54.000 0.025 0.000 0.833 77 D CB -0.125 40.679 40.800 0.007 0.000 1.040 77 D HN 0.623 nan 8.370 nan 0.000 0.487 78 G N 1.069 109.886 108.800 0.027 0.000 2.168 78 G HA2 -0.347 3.181 3.960 -0.720 0.000 0.263 78 G HA3 -0.347 3.181 3.960 -0.720 0.000 0.263 78 G C 0.192 175.100 174.900 0.014 0.000 0.977 78 G CA -0.184 44.929 45.100 0.021 0.000 0.659 78 G HN 0.469 nan 8.290 nan 0.000 0.533 79 R N 0.772 121.278 120.500 0.010 0.000 2.308 79 R HA 0.434 4.342 4.340 -0.720 0.000 0.305 79 R C -2.457 173.842 176.300 -0.002 0.000 1.053 79 R CA -1.856 54.245 56.100 0.002 0.000 0.957 79 R CB 0.806 31.104 30.300 -0.003 0.000 1.022 79 R HN 0.086 nan 8.270 nan 0.000 0.461 80 P HA -0.039 nan 4.420 nan 0.000 0.266 80 P C -0.602 176.681 177.300 -0.029 0.000 1.195 80 P CA -0.265 62.829 63.100 -0.010 0.000 0.768 80 P CB 0.488 32.184 31.700 -0.007 0.000 0.838 81 C N 1.077 120.348 119.300 -0.048 0.000 3.173 81 C HA 0.678 4.707 4.460 -0.720 0.000 0.310 81 C C -0.681 174.225 174.990 -0.140 0.000 1.306 81 C CA -1.240 57.728 59.018 -0.084 0.000 1.426 81 C CB 1.353 29.041 27.740 -0.085 0.000 1.800 81 C HN 0.519 nan 8.230 nan 0.000 0.470 82 K N 1.708 122.010 120.400 -0.164 0.000 2.183 82 K HA 0.690 4.578 4.320 -0.720 0.000 0.274 82 K C -0.342 176.049 176.600 -0.348 0.000 1.009 82 K CA 0.164 56.312 56.287 -0.232 0.000 0.888 82 K CB 1.058 33.464 32.500 -0.157 0.000 1.078 82 K HN 0.878 nan 8.250 nan 0.000 0.459 83 S N 2.899 118.232 115.700 -0.611 0.000 2.600 83 S HA 0.641 4.679 4.470 -0.720 0.000 0.300 83 S C -1.757 172.442 174.600 -0.667 0.000 1.087 83 S CA -0.810 56.938 58.200 -0.752 0.000 0.965 83 S CB 1.399 63.874 63.200 -1.209 0.000 1.089 83 S HN 0.542 nan 8.310 nan 0.000 0.496 84 L N 2.409 123.357 121.223 -0.458 0.000 2.505 84 L HA 0.658 4.566 4.340 -0.720 0.000 0.266 84 L C -1.588 175.085 176.870 -0.327 0.000 0.954 84 L CA -0.348 54.336 54.840 -0.260 0.000 0.852 84 L CB 1.539 43.483 42.059 -0.192 0.000 1.282 84 L HN 0.465 nan 8.230 nan 0.000 0.403 85 V N 4.667 124.411 119.914 -0.284 0.000 2.532 85 V HA 0.688 4.376 4.120 -0.720 0.000 0.295 85 V C -0.276 175.608 176.094 -0.351 0.000 1.041 85 V CA -0.554 61.467 62.300 -0.465 0.000 0.926 85 V CB 1.822 33.279 31.823 -0.608 0.000 0.992 85 V HN 0.873 nan 8.190 nan 0.000 0.457 86 K N 2.305 122.482 120.400 -0.372 0.000 2.443 86 K HA 0.554 4.442 4.320 -0.720 0.000 0.251 86 K C -1.632 174.810 176.600 -0.264 0.000 0.972 86 K CA -0.909 55.227 56.287 -0.252 0.000 0.833 86 K CB 1.666 34.091 32.500 -0.125 0.000 1.317 86 K HN 0.455 nan 8.250 nan 0.000 0.441 87 W N 1.911 123.202 121.300 -0.015 0.000 2.311 87 W HA 0.184 4.420 4.660 -0.706 0.000 0.310 87 W C 1.191 177.712 176.519 0.002 0.000 1.274 87 W CA -0.139 57.212 57.345 0.011 0.000 1.215 87 W CB 1.404 30.897 29.460 0.054 0.000 1.227 87 W HN 0.892 nan 8.180 nan 0.000 0.523 88 E N 1.756 122.113 120.200 0.262 0.000 2.190 88 E HA -0.028 3.890 4.350 -0.720 0.000 0.191 88 E C 0.647 177.350 176.600 0.171 0.000 0.978 88 E CA 0.909 57.404 56.400 0.159 0.000 0.839 88 E CB 0.394 30.153 29.700 0.099 0.000 0.787 88 E HN 0.362 nan 8.360 nan 0.000 0.473 89 S N -1.537 114.304 115.700 0.235 0.000 2.672 89 S HA 0.122 4.160 4.470 -0.720 0.000 0.271 89 S C 0.610 175.273 174.600 0.105 0.000 1.171 89 S CA -0.376 57.910 58.200 0.144 0.000 0.817 89 S CB 1.037 64.301 63.200 0.107 0.000 1.150 89 S HN 0.123 nan 8.310 nan 0.000 0.478 90 E N 0.753 120.939 120.200 -0.025 0.000 2.171 90 E HA -0.158 3.760 4.350 -0.720 0.000 0.197 90 E C 0.715 177.279 176.600 -0.060 0.000 0.997 90 E CA 1.832 58.135 56.400 -0.162 0.000 0.810 90 E CB -0.163 29.471 29.700 -0.110 0.000 0.738 90 E HN 0.581 nan 8.360 nan 0.000 0.467 91 N N -0.070 118.705 118.700 0.124 0.000 2.204 91 N HA 0.072 4.380 4.740 -0.720 0.000 0.219 91 N C -0.694 175.093 175.510 0.461 0.000 1.151 91 N CA 0.063 53.248 53.050 0.226 0.000 0.867 91 N CB 1.074 39.608 38.487 0.078 0.000 1.043 91 N HN 0.008 nan 8.380 nan 0.000 0.516 92 K N 1.685 122.406 120.400 0.534 0.000 2.535 92 K HA 0.344 4.232 4.320 -0.720 0.000 0.250 92 K C -1.071 175.796 176.600 0.445 0.000 0.948 92 K CA -0.524 56.040 56.287 0.462 0.000 0.796 92 K CB 1.684 34.338 32.500 0.257 0.000 1.216 92 K HN -0.046 nan 8.250 nan 0.000 0.432 93 M N 2.621 122.331 119.600 0.183 0.000 2.508 93 M HA 0.637 4.685 4.480 -0.720 0.000 0.327 93 M C -0.924 175.256 176.300 -0.201 0.000 1.160 93 M CA -0.949 54.245 55.300 -0.177 0.000 0.980 93 M CB 1.885 34.114 32.600 -0.619 0.000 1.693 93 M HN 0.266 nan 8.290 nan 0.000 0.452 94 V N 0.182 119.898 119.914 -0.331 0.000 2.709 94 V HA 0.758 4.446 4.120 -0.720 0.000 0.308 94 V C -1.232 174.474 176.094 -0.646 0.000 1.062 94 V CA -0.682 61.386 62.300 -0.387 0.000 0.901 94 V CB 1.162 32.857 31.823 -0.213 0.000 1.003 94 V HN 1.144 nan 8.190 nan 0.000 0.425 95 C N 5.509 124.248 119.300 -0.935 0.000 2.369 95 C HA 0.772 4.800 4.460 -0.720 0.000 0.322 95 C C 0.012 174.570 174.990 -0.721 0.000 1.258 95 C CA -0.078 58.281 59.018 -1.099 0.000 1.487 95 C CB 0.533 26.959 27.740 -2.191 0.000 2.165 95 C HN 1.176 nan 8.230 nan 0.000 0.483 96 E N 4.992 124.897 120.200 -0.493 0.000 2.216 96 E HA 0.558 4.477 4.350 -0.720 0.000 0.279 96 E C -1.017 175.391 176.600 -0.321 0.000 0.997 96 E CA -0.465 55.735 56.400 -0.333 0.000 0.817 96 E CB 1.158 30.716 29.700 -0.237 0.000 1.096 96 E HN 0.742 nan 8.360 nan 0.000 0.393 97 Q N 1.739 121.397 119.800 -0.237 0.000 2.342 97 Q HA 0.383 4.292 4.340 -0.720 0.000 0.267 97 Q C -1.040 174.874 176.000 -0.143 0.000 1.038 97 Q CA -0.948 54.735 55.803 -0.199 0.000 0.832 97 Q CB 2.582 31.240 28.738 -0.133 0.000 1.323 97 Q HN 0.418 nan 8.270 nan 0.000 0.448 98 K N 2.871 123.189 120.400 -0.137 0.000 2.471 98 K HA 0.372 4.260 4.320 -0.720 0.000 0.252 98 K C -1.091 175.459 176.600 -0.084 0.000 0.938 98 K CA -0.517 55.710 56.287 -0.100 0.000 0.796 98 K CB 1.153 33.593 32.500 -0.100 0.000 1.161 98 K HN 0.606 nan 8.250 nan 0.000 0.425 99 L N 5.149 126.336 121.223 -0.061 0.000 2.485 99 L HA 0.006 3.914 4.340 -0.720 0.000 0.275 99 L C 1.636 178.478 176.870 -0.046 0.000 1.207 99 L CA -0.027 54.785 54.840 -0.048 0.000 0.855 99 L CB 0.427 42.465 42.059 -0.034 0.000 1.114 99 L HN 0.696 nan 8.230 nan 0.000 0.485 100 L N 1.806 123.005 121.223 -0.040 0.000 2.179 100 L HA 0.017 3.926 4.340 -0.720 0.000 0.208 100 L C 0.556 177.412 176.870 -0.025 0.000 1.096 100 L CA 1.179 55.999 54.840 -0.034 0.000 0.779 100 L CB -0.231 41.811 42.059 -0.028 0.000 0.922 100 L HN 0.581 nan 8.230 nan 0.000 0.443 101 K N -0.456 119.931 120.400 -0.022 0.000 2.482 101 K HA 0.516 4.405 4.320 -0.720 0.000 0.251 101 K C -0.078 176.512 176.600 -0.017 0.000 0.936 101 K CA 0.010 56.287 56.287 -0.017 0.000 0.791 101 K CB 2.431 34.923 32.500 -0.012 0.000 1.213 101 K HN 0.091 nan 8.250 nan 0.000 0.428 102 G N 2.114 110.905 108.800 -0.016 0.000 2.642 102 G HA2 -0.198 3.330 3.960 -0.720 0.000 0.231 102 G HA3 -0.198 3.330 3.960 -0.720 0.000 0.231 102 G C -0.941 173.948 174.900 -0.018 0.000 1.338 102 G CA -0.533 44.557 45.100 -0.015 0.000 0.883 102 G HN 0.491 nan 8.290 nan 0.000 0.570 103 E N -0.146 120.044 120.200 -0.016 0.000 2.320 103 E HA 0.794 4.713 4.350 -0.720 0.000 0.264 103 E C 0.549 177.140 176.600 -0.016 0.000 0.923 103 E CA 0.141 56.530 56.400 -0.018 0.000 0.796 103 E CB 1.548 31.238 29.700 -0.016 0.000 1.262 103 E HN 1.819 nan 8.360 nan 0.000 0.428 104 G N 0.368 109.158 108.800 -0.017 0.000 2.430 104 G HA2 0.455 3.983 3.960 -0.720 0.000 0.300 104 G HA3 0.455 3.983 3.960 -0.720 0.000 0.300 104 G C -2.794 172.097 174.900 -0.016 0.000 1.330 104 G CA -0.838 44.253 45.100 -0.015 0.000 0.813 104 G HN 0.338 nan 8.290 nan 0.000 0.487 105 P HA 0.246 nan 4.420 nan 0.000 0.268 105 P C -0.427 176.864 177.300 -0.016 0.000 1.208 105 P CA -0.213 62.880 63.100 -0.011 0.000 0.777 105 P CB 0.605 32.303 31.700 -0.005 0.000 0.875 106 K N 1.623 122.012 120.400 -0.019 0.000 2.349 106 K HA 0.262 4.151 4.320 -0.720 0.000 0.289 106 K C -0.317 176.270 176.600 -0.022 0.000 1.064 106 K CA -0.180 56.090 56.287 -0.028 0.000 0.947 106 K CB -0.087 32.395 32.500 -0.030 0.000 1.007 106 K HN 0.610 nan 8.250 nan 0.000 0.478 107 T N 0.449 114.987 114.554 -0.028 0.000 2.885 107 T HA 0.637 4.555 4.350 -0.720 0.000 0.285 107 T C -0.502 174.176 174.700 -0.037 0.000 1.019 107 T CA -0.821 61.273 62.100 -0.009 0.000 1.010 107 T CB 1.645 70.523 68.868 0.016 0.000 1.022 107 T HN 0.561 nan 8.240 nan 0.000 0.466 108 S N 1.010 116.703 115.700 -0.012 0.000 2.643 108 S HA 0.851 4.889 4.470 -0.720 0.000 0.270 108 S C -1.609 173.020 174.600 0.048 0.000 1.166 108 S CA -1.205 56.941 58.200 -0.090 0.000 0.815 108 S CB 1.471 64.592 63.200 -0.132 0.000 1.139 108 S HN 1.262 nan 8.310 nan 0.000 0.472 109 W N 0.011 121.256 121.300 -0.091 0.000 3.075 109 W HA 0.734 5.340 4.660 -0.090 0.000 0.334 109 W C -1.510 174.950 176.519 -0.098 0.000 1.243 109 W CA -0.552 56.743 57.345 -0.082 0.000 1.170 109 W CB 0.795 30.203 29.460 -0.087 0.000 1.452 109 W HN 1.101 nan 8.180 nan 0.000 0.572 110 T N -0.551 114.232 114.554 0.381 0.000 2.903 110 T HA 0.789 4.707 4.350 -0.720 0.000 0.299 110 T C -1.457 173.444 174.700 0.334 0.000 1.093 110 T CA -0.836 61.410 62.100 0.244 0.000 1.002 110 T CB 2.373 71.299 68.868 0.097 0.000 1.127 110 T HN 0.539 nan 8.240 nan 0.000 0.488 111 L N 1.780 123.161 121.223 0.263 0.000 2.431 111 L HA 0.723 4.631 4.340 -0.720 0.000 0.266 111 L C -0.571 176.490 176.870 0.319 0.000 0.978 111 L CA -0.745 54.222 54.840 0.213 0.000 0.822 111 L CB 2.078 44.205 42.059 0.114 0.000 1.310 111 L HN 1.000 nan 8.230 nan 0.000 0.409 112 E N 3.803 124.186 120.200 0.305 0.000 2.412 112 E HA 0.593 4.511 4.350 -0.720 0.000 0.279 112 E C -1.856 174.799 176.600 0.092 0.000 0.984 112 E CA -0.960 55.622 56.400 0.305 0.000 0.788 112 E CB 2.532 32.350 29.700 0.198 0.000 1.277 112 E HN 0.396 nan 8.360 nan 0.000 0.455 113 L N 1.774 122.967 121.223 -0.051 0.000 2.325 113 L HA 0.468 4.377 4.340 -0.720 0.000 0.278 113 L C 0.448 177.293 176.870 -0.041 0.000 1.023 113 L CA -0.736 54.006 54.840 -0.162 0.000 0.811 113 L CB 1.918 43.755 42.059 -0.370 0.000 1.249 113 L HN 0.803 nan 8.230 nan 0.000 0.431 114 T N -2.501 112.050 114.554 -0.005 0.000 2.912 114 T HA 0.122 4.040 4.350 -0.720 0.000 0.280 114 T C 0.788 175.500 174.700 0.019 0.000 0.989 114 T CA -0.707 61.405 62.100 0.020 0.000 0.995 114 T CB 1.361 70.251 68.868 0.037 0.000 1.077 114 T HN 0.622 nan 8.240 nan 0.000 0.531 115 N N -0.101 118.611 118.700 0.020 0.000 2.331 115 N HA -0.125 4.184 4.740 -0.720 0.000 0.180 115 N C 0.516 176.042 175.510 0.026 0.000 1.019 115 N CA 0.828 53.888 53.050 0.017 0.000 0.881 115 N CB -0.172 38.323 38.487 0.013 0.000 0.972 115 N HN 0.550 nan 8.380 nan 0.000 0.435 116 D N -0.101 120.321 120.400 0.036 0.000 2.371 116 D HA 0.037 4.245 4.640 -0.720 0.000 0.221 116 D C 1.066 177.407 176.300 0.069 0.000 0.986 116 D CA 0.874 54.900 54.000 0.044 0.000 0.899 116 D CB -0.236 40.590 40.800 0.044 0.000 0.902 116 D HN 0.480 nan 8.370 nan 0.000 0.530 117 G N 1.043 109.895 108.800 0.086 0.000 2.130 117 G HA2 -0.269 3.259 3.960 -0.720 0.000 0.216 117 G HA3 -0.269 3.259 3.960 -0.720 0.000 0.216 117 G C -0.062 175.005 174.900 0.278 0.000 0.999 117 G CA -0.253 44.939 45.100 0.154 0.000 0.686 117 G HN 0.300 nan 8.290 nan 0.000 0.515 118 E N -0.791 119.526 120.200 0.195 0.000 2.366 118 E HA 0.598 4.517 4.350 -0.720 0.000 0.266 118 E C 0.162 176.816 176.600 0.090 0.000 1.051 118 E CA -0.607 55.927 56.400 0.224 0.000 0.884 118 E CB 1.401 31.180 29.700 0.132 0.000 1.006 118 E HN 0.296 nan 8.360 nan 0.000 0.417 119 L N 3.803 125.009 121.223 -0.028 0.000 2.272 119 L HA 0.439 4.347 4.340 -0.720 0.000 0.289 119 L C -1.327 175.544 176.870 0.002 0.000 1.032 119 L CA -0.008 54.648 54.840 -0.306 0.000 0.810 119 L CB 0.647 42.066 42.059 -1.067 0.000 1.205 119 L HN 0.478 nan 8.230 nan 0.000 0.422 120 I N 4.613 125.198 120.570 0.024 0.000 2.354 120 I HA 0.403 4.141 4.170 -0.720 0.000 0.292 120 I C -0.197 175.978 176.117 0.097 0.000 0.989 120 I CA -0.429 60.921 61.300 0.082 0.000 1.188 120 I CB 1.642 39.681 38.000 0.065 0.000 1.342 120 I HN 0.617 nan 8.210 nan 0.000 0.457 121 E N 5.199 125.475 120.200 0.127 0.000 2.171 121 E HA 0.502 4.420 4.350 -0.720 0.000 0.271 121 E C -0.964 175.690 176.600 0.090 0.000 0.916 121 E CA -0.551 55.910 56.400 0.102 0.000 0.774 121 E CB 1.615 31.382 29.700 0.112 0.000 1.128 121 E HN 0.678 nan 8.360 nan 0.000 0.403 122 T N 1.575 116.195 114.554 0.110 0.000 2.908 122 T HA 0.681 4.599 4.350 -0.720 0.000 0.290 122 T C -0.220 174.561 174.700 0.135 0.000 1.034 122 T CA -0.887 61.272 62.100 0.098 0.000 1.010 122 T CB 1.206 70.124 68.868 0.084 0.000 1.068 122 T HN 0.439 nan 8.240 nan 0.000 0.481 123 M N 1.817 121.487 119.600 0.116 0.000 2.393 123 M HA 0.489 4.537 4.480 -0.720 0.000 0.299 123 M C -1.013 175.352 176.300 0.108 0.000 1.103 123 M CA -0.602 54.784 55.300 0.142 0.000 0.910 123 M CB 2.988 35.667 32.600 0.131 0.000 1.659 123 M HN 0.713 nan 8.290 nan 0.000 0.445 124 T N 1.829 116.439 114.554 0.092 0.000 2.861 124 T HA 0.780 4.698 4.350 -0.720 0.000 0.287 124 T C -1.124 173.604 174.700 0.046 0.000 1.003 124 T CA -0.705 61.429 62.100 0.057 0.000 0.977 124 T CB 1.750 70.638 68.868 0.034 0.000 0.996 124 T HN 0.699 nan 8.240 nan 0.000 0.448 125 A N 3.341 126.183 122.820 0.036 0.000 2.340 125 A HA 0.691 4.579 4.320 -0.720 0.000 0.297 125 A C 0.285 177.876 177.584 0.011 0.000 1.195 125 A CA -0.579 51.471 52.037 0.022 0.000 0.769 125 A CB 0.332 19.347 19.000 0.024 0.000 1.163 125 A HN 0.842 nan 8.150 nan 0.000 0.472 126 D N 1.412 121.813 120.400 0.002 0.000 4.072 126 D HA -0.253 3.955 4.640 -0.720 0.000 0.146 126 D C 0.435 176.736 176.300 0.001 0.000 0.777 126 D CA 2.443 56.442 54.000 -0.003 0.000 1.099 126 D CB -0.576 40.221 40.800 -0.004 0.000 0.497 126 D HN 0.786 nan 8.370 nan 0.000 0.483 127 D N 0.902 121.304 120.400 0.002 0.000 2.368 127 D HA 0.228 4.436 4.640 -0.720 0.000 0.218 127 D C 0.202 176.508 176.300 0.010 0.000 1.112 127 D CA -0.017 53.986 54.000 0.004 0.000 0.834 127 D CB 0.072 40.873 40.800 0.002 0.000 0.953 127 D HN 0.191 nan 8.370 nan 0.000 0.505 128 V N 0.678 120.601 119.914 0.014 0.000 2.495 128 V HA 0.462 4.151 4.120 -0.720 0.000 0.298 128 V C -0.232 175.883 176.094 0.034 0.000 1.031 128 V CA -0.897 61.415 62.300 0.021 0.000 0.871 128 V CB 2.222 34.056 31.823 0.018 0.000 0.988 128 V HN -0.062 nan 8.190 nan 0.000 0.432 129 V N 3.789 123.727 119.914 0.040 0.000 2.656 129 V HA 0.570 4.259 4.120 -0.720 0.000 0.307 129 V C -0.116 176.018 176.094 0.066 0.000 1.051 129 V CA -0.603 61.728 62.300 0.052 0.000 0.893 129 V CB 1.927 33.775 31.823 0.042 0.000 0.999 129 V HN 1.126 nan 8.190 nan 0.000 0.426 130 C N 1.662 121.015 119.300 0.088 0.000 2.529 130 C HA 0.952 4.980 4.460 -0.720 0.000 0.329 130 C C 0.031 175.062 174.990 0.068 0.000 1.194 130 C CA -0.413 58.664 59.018 0.098 0.000 1.779 130 C CB 1.219 29.067 27.740 0.181 0.000 2.322 130 C HN 0.818 nan 8.230 nan 0.000 0.500 131 T N 2.456 117.036 114.554 0.043 0.000 2.848 131 T HA 0.568 4.487 4.350 -0.720 0.000 0.285 131 T C -0.780 173.905 174.700 -0.026 0.000 0.995 131 T CA -0.491 61.621 62.100 0.021 0.000 0.970 131 T CB 1.207 70.088 68.868 0.023 0.000 0.976 131 T HN 0.793 nan 8.240 nan 0.000 0.441 132 K N 1.644 122.019 120.400 -0.042 0.000 2.375 132 K HA 0.817 4.705 4.320 -0.720 0.000 0.249 132 K C -1.274 175.245 176.600 -0.136 0.000 0.942 132 K CA -0.932 55.259 56.287 -0.159 0.000 0.806 132 K CB 2.549 34.910 32.500 -0.231 0.000 1.227 132 K HN 0.266 nan 8.250 nan 0.000 0.430 133 V N 2.862 122.601 119.914 -0.292 0.000 2.735 133 V HA 0.564 4.252 4.120 -0.720 0.000 0.310 133 V C -1.075 174.836 176.094 -0.305 0.000 1.061 133 V CA -0.843 61.377 62.300 -0.132 0.000 0.913 133 V CB 1.121 32.912 31.823 -0.053 0.000 1.005 133 V HN 0.601 nan 8.190 nan 0.000 0.428 134 F N 2.463 122.439 119.950 0.044 0.000 2.593 134 F HA 0.864 4.951 4.527 -0.733 0.000 0.320 134 F C -0.013 175.981 175.800 0.324 0.000 1.060 134 F CA -1.090 57.009 58.000 0.164 0.000 0.940 134 F CB 2.283 41.402 39.000 0.199 0.000 1.268 134 F HN 0.435 nan 8.300 nan 0.000 0.475 135 V N -1.024 119.232 119.914 0.569 0.000 3.040 135 V HA 0.665 4.353 4.120 -0.720 0.000 0.312 135 V C -0.643 175.604 176.094 0.254 0.000 1.115 135 V CA -1.380 61.195 62.300 0.458 0.000 0.998 135 V CB 1.935 33.882 31.823 0.206 0.000 1.042 135 V HN 0.750 nan 8.190 nan 0.000 0.433 136 R N 1.543 121.948 120.500 -0.158 0.000 2.490 136 R HA 0.352 4.260 4.340 -0.720 0.000 0.280 136 R C 0.204 176.380 176.300 -0.207 0.000 1.077 136 R CA -0.301 55.503 56.100 -0.493 0.000 1.065 136 R CB 1.127 31.026 30.300 -0.669 0.000 1.003 136 R HN 0.948 nan 8.270 nan 0.000 0.470 137 E N 0.000 120.085 120.200 -0.192 0.000 2.725 137 E HA 0.000 3.918 4.350 -0.720 0.000 0.291 137 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 137 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440