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 1jtn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNLETYYTI GIGHLLT 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 0.000 175.511 176.300 -1.315 0.000 1.140 1 M CA 0.000 54.548 55.300 -1.253 0.000 0.988 1 M CB 0.000 31.189 32.600 -2.351 0.000 1.302 2 N N 1.005 119.383 118.700 -0.537 0.000 2.150 2 N HA -0.102 4.638 4.740 0.000 0.000 0.222 2 N C 1.134 176.482 175.510 -0.271 0.000 1.280 2 N CA 1.127 54.042 53.050 -0.225 0.000 0.867 2 N CB 0.233 38.742 38.487 0.037 0.000 1.077 2 N HN 0.620 nan 8.380 nan 0.000 0.444 3 I N -1.386 119.095 120.570 -0.148 0.000 2.286 3 I HA -0.244 3.926 4.170 0.000 0.000 0.248 3 I C 1.823 177.801 176.117 -0.232 0.000 1.115 3 I CA 1.248 62.406 61.300 -0.238 0.000 1.392 3 I CB -0.558 37.211 38.000 -0.386 0.000 1.065 3 I HN 0.297 nan 8.210 nan 0.000 0.418 4 F N 1.715 121.654 119.950 -0.018 0.000 2.095 4 F HA -0.202 4.325 4.527 0.000 0.000 0.298 4 F C 2.616 178.451 175.800 0.059 0.000 1.104 4 F CA 1.737 59.827 58.000 0.150 0.000 1.232 4 F CB -0.595 38.492 39.000 0.144 0.000 0.987 4 F HN 0.046 nan 8.300 nan 0.000 0.475 5 E N -0.260 119.974 120.200 0.057 0.000 2.208 5 E HA -0.192 4.158 4.350 0.000 0.000 0.193 5 E C 2.137 178.602 176.600 -0.225 0.000 0.988 5 E CA 0.964 57.294 56.400 -0.116 0.000 0.828 5 E CB -0.234 29.358 29.700 -0.180 0.000 0.763 5 E HN 0.450 nan 8.360 nan 0.000 0.478 6 M N 0.604 120.014 119.600 -0.317 0.000 2.123 6 M HA -0.123 4.357 4.480 0.000 0.000 0.263 6 M C 1.953 178.108 176.300 -0.241 0.000 1.069 6 M CA 1.480 56.504 55.300 -0.459 0.000 1.133 6 M CB 0.087 32.363 32.600 -0.539 0.000 1.356 6 M HN 0.150 nan 8.290 nan 0.000 0.415 7 L N -0.067 121.061 121.223 -0.157 0.000 2.156 7 L HA -0.161 4.180 4.340 0.000 0.000 0.208 7 L C 2.662 179.425 176.870 -0.178 0.000 1.095 7 L CA 0.648 55.405 54.840 -0.138 0.000 0.770 7 L CB -0.611 41.333 42.059 -0.192 0.000 0.914 7 L HN 0.314 nan 8.230 nan 0.000 0.439 8 R N 1.061 121.421 120.500 -0.233 0.000 2.083 8 R HA -0.182 4.158 4.340 0.000 0.000 0.237 8 R C 1.961 178.075 176.300 -0.311 0.000 1.137 8 R CA 1.905 57.778 56.100 -0.379 0.000 0.951 8 R CB -0.805 29.291 30.300 -0.339 0.000 0.851 8 R HN 0.269 nan 8.270 nan 0.000 0.434 9 I N 0.523 120.957 120.570 -0.227 0.000 2.202 9 I HA -0.255 3.915 4.170 0.000 0.000 0.242 9 I C 1.845 177.937 176.117 -0.040 0.000 1.091 9 I CA 1.694 62.877 61.300 -0.196 0.000 1.368 9 I CB -0.346 37.701 38.000 0.079 0.000 1.058 9 I HN 0.193 nan 8.210 nan 0.000 0.410 10 D N 0.545 120.983 120.400 0.063 0.000 2.092 10 D HA -0.179 4.461 4.640 0.000 0.000 0.193 10 D C 2.150 178.493 176.300 0.072 0.000 0.994 10 D CA 1.313 55.387 54.000 0.122 0.000 0.828 10 D CB -0.179 40.720 40.800 0.165 0.000 0.963 10 D HN 0.317 nan 8.370 nan 0.000 0.450 11 E N 0.261 120.471 120.200 0.016 0.000 2.112 11 E HA 0.127 4.477 4.350 0.000 0.000 0.190 11 E C 1.361 177.969 176.600 0.013 0.000 0.979 11 E CA 0.666 57.102 56.400 0.060 0.000 0.814 11 E CB 0.034 29.790 29.700 0.093 0.000 0.762 11 E HN 0.286 nan 8.360 nan 0.000 0.460 12 G N 1.234 109.970 108.800 -0.106 0.000 2.829 12 G HA2 -0.230 3.731 3.960 0.000 0.000 0.628 12 G HA3 -0.230 3.731 3.960 0.000 0.000 0.628 12 G C -0.880 173.939 174.900 -0.136 0.000 1.412 12 G CA -0.106 44.902 45.100 -0.153 0.000 0.864 12 G HN 0.216 nan 8.290 nan 0.000 0.544 13 L N 0.418 121.554 121.223 -0.144 0.000 2.356 13 L HA 0.895 5.235 4.340 0.000 0.000 0.277 13 L C 0.125 176.946 176.870 -0.081 0.000 0.996 13 L CA -0.783 53.993 54.840 -0.107 0.000 0.822 13 L CB 1.332 43.311 42.059 -0.132 0.000 1.256 13 L HN 0.706 nan 8.230 nan 0.000 0.413 14 R N 6.210 126.691 120.500 -0.032 0.000 2.502 14 R HA 0.381 4.721 4.340 0.000 0.000 0.300 14 R C 0.055 176.385 176.300 0.051 0.000 0.984 14 R CA -0.635 55.446 56.100 -0.031 0.000 0.882 14 R CB 1.757 31.969 30.300 -0.147 0.000 1.180 14 R HN 0.786 nan 8.270 nan 0.000 0.444 15 L N 1.489 122.731 121.223 0.031 0.000 2.418 15 L HA 0.041 4.381 4.340 0.000 0.000 0.218 15 L C 0.832 177.745 176.870 0.072 0.000 1.125 15 L CA 0.991 55.858 54.840 0.045 0.000 0.835 15 L CB -0.269 41.802 42.059 0.020 0.000 0.953 15 L HN 0.385 nan 8.230 nan 0.000 0.454 16 K N 0.804 121.260 120.400 0.092 0.000 2.221 16 K HA 0.425 4.745 4.320 0.000 0.000 0.258 16 K C -0.183 176.542 176.600 0.209 0.000 0.944 16 K CA -0.793 55.564 56.287 0.116 0.000 0.823 16 K CB 2.141 34.693 32.500 0.088 0.000 1.113 16 K HN -0.139 nan 8.250 nan 0.000 0.431 17 I N 3.539 124.222 120.570 0.188 0.000 3.055 17 I HA -0.155 4.016 4.170 0.000 0.000 0.308 17 I C -0.113 176.221 176.117 0.361 0.000 1.224 17 I CA 0.702 62.144 61.300 0.237 0.000 1.443 17 I CB -0.450 37.622 38.000 0.121 0.000 1.318 17 I HN 0.824 nan 8.210 nan 0.000 0.577 18 Y N 3.835 124.266 120.300 0.219 0.000 2.750 18 Y HA 0.663 5.214 4.550 0.000 0.000 0.335 18 Y C -1.636 174.371 175.900 0.178 0.000 1.252 18 Y CA -1.661 56.553 58.100 0.190 0.000 1.064 18 Y CB 1.384 39.910 38.460 0.111 0.000 1.321 18 Y HN 0.522 nan 8.280 nan 0.000 0.451 19 K N 1.139 121.481 120.400 -0.097 0.000 2.616 19 K HA 0.306 4.627 4.320 0.000 0.000 0.255 19 K C -1.913 174.660 176.600 -0.045 0.000 0.995 19 K CA -0.761 55.340 56.287 -0.309 0.000 0.860 19 K CB 1.903 34.076 32.500 -0.545 0.000 1.264 19 K HN 0.601 nan 8.250 nan 0.000 0.451 20 D N 2.433 122.840 120.400 0.012 0.000 2.341 20 D HA -0.097 4.543 4.640 0.000 0.000 0.235 20 D C 1.282 177.564 176.300 -0.029 0.000 1.265 20 D CA 0.981 55.024 54.000 0.072 0.000 0.888 20 D CB 0.847 41.694 40.800 0.077 0.000 1.192 20 D HN 0.751 nan 8.370 nan 0.000 0.462 21 T N -1.270 113.277 114.554 -0.011 0.000 2.721 21 T HA -0.270 4.081 4.350 0.000 0.000 0.268 21 T C 1.255 175.906 174.700 -0.083 0.000 1.038 21 T CA 1.383 63.460 62.100 -0.038 0.000 1.145 21 T CB 0.017 68.872 68.868 -0.021 0.000 0.858 21 T HN 0.330 nan 8.240 nan 0.000 0.459 22 E N 0.945 121.085 120.200 -0.100 0.000 2.789 22 E HA 0.442 4.792 4.350 0.000 0.000 0.208 22 E C 0.387 176.840 176.600 -0.246 0.000 0.988 22 E CA -0.285 56.024 56.400 -0.151 0.000 1.092 22 E CB 0.326 29.960 29.700 -0.110 0.000 1.066 22 E HN 0.628 nan 8.360 nan 0.000 0.465 23 G N -0.838 107.809 108.800 -0.256 0.000 2.820 23 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 23 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 23 G C -1.006 173.618 174.900 -0.459 0.000 1.323 23 G CA -0.554 44.342 45.100 -0.340 0.000 1.055 23 G HN 0.105 nan 8.290 nan 0.000 0.520 24 Y N -1.750 118.442 120.300 -0.179 0.000 2.519 24 Y HA 0.398 4.949 4.550 0.000 0.000 0.324 24 Y C -0.296 175.431 175.900 -0.289 0.000 1.214 24 Y CA -0.657 57.314 58.100 -0.215 0.000 1.260 24 Y CB 1.112 39.511 38.460 -0.102 0.000 1.311 24 Y HN 0.347 nan 8.280 nan 0.000 0.505 25 Y N 1.293 121.629 120.300 0.061 0.000 2.677 25 Y HA 0.137 4.687 4.550 0.001 0.000 0.335 25 Y C 0.363 176.193 175.900 -0.118 0.000 1.162 25 Y CA 0.124 58.188 58.100 -0.061 0.000 1.483 25 Y CB -0.202 38.253 38.460 -0.008 0.000 1.209 25 Y HN 0.455 nan 8.280 nan 0.000 0.528 26 T N 4.688 119.163 114.554 -0.131 0.000 2.887 26 T HA 0.752 5.102 4.350 0.000 0.000 0.292 26 T C -1.129 173.582 174.700 0.018 0.000 1.087 26 T CA -0.773 61.242 62.100 -0.142 0.000 1.009 26 T CB 2.141 70.825 68.868 -0.307 0.000 1.203 26 T HN 0.501 nan 8.240 nan 0.000 0.518 27 I N -0.562 120.157 120.570 0.248 0.000 2.947 27 I HA 0.513 4.683 4.170 0.000 0.000 0.301 27 I C 0.563 176.874 176.117 0.323 0.000 1.453 27 I CA 0.211 61.713 61.300 0.337 0.000 0.984 27 I CB 1.524 39.666 38.000 0.235 0.000 1.333 27 I HN 0.911 nan 8.210 nan 0.000 0.475 28 G N 5.472 114.416 108.800 0.240 0.000 2.591 28 G HA2 -0.272 3.689 3.960 0.000 0.000 0.298 28 G HA3 -0.272 3.689 3.960 0.000 0.000 0.298 28 G C 0.018 175.017 174.900 0.166 0.000 1.195 28 G CA 0.299 45.495 45.100 0.161 0.000 0.989 28 G HN 0.695 nan 8.290 nan 0.000 0.551 29 I N 3.040 123.713 120.570 0.173 0.000 2.257 29 I HA 0.398 4.569 4.170 0.000 0.000 0.290 29 I C 1.594 177.940 176.117 0.382 0.000 1.137 29 I CA 0.814 62.191 61.300 0.128 0.000 1.255 29 I CB -0.292 37.588 38.000 -0.200 0.000 1.485 29 I HN 1.727 nan 8.210 nan 0.000 0.534 30 G N 3.926 112.945 108.800 0.365 0.000 2.258 30 G HA2 -0.335 3.626 3.960 0.000 0.000 0.274 30 G HA3 -0.335 3.626 3.960 0.000 0.000 0.274 30 G C 0.226 175.359 174.900 0.389 0.000 1.021 30 G CA 0.296 45.647 45.100 0.419 0.000 0.798 30 G HN 0.823 nan 8.290 nan 0.000 0.507 31 H N 0.106 119.334 119.070 0.264 0.000 2.934 31 H HA 0.486 5.042 4.556 0.000 0.000 0.273 31 H C 0.837 176.219 175.328 0.090 0.000 1.121 31 H CA -0.884 55.258 56.048 0.157 0.000 1.451 31 H CB 0.362 30.219 29.762 0.158 0.000 1.469 31 H HN 0.241 nan 8.280 nan 0.000 0.476 32 L N 7.048 128.043 121.223 -0.380 0.000 2.410 32 L HA 0.012 4.352 4.340 0.000 0.000 0.273 32 L C 0.080 176.743 176.870 -0.346 0.000 1.144 32 L CA 0.291 54.972 54.840 -0.265 0.000 0.863 32 L CB 0.403 42.335 42.059 -0.212 0.000 1.140 32 L HN 0.924 nan 8.230 nan 0.000 0.463 33 L N 4.119 125.292 121.223 -0.084 0.000 2.221 33 L HA 0.141 4.482 4.340 0.000 0.000 0.202 33 L C 0.873 177.729 176.870 -0.024 0.000 1.074 33 L CA 0.568 55.410 54.840 0.004 0.000 0.795 33 L CB 0.087 42.203 42.059 0.095 0.000 0.960 33 L HN 0.758 nan 8.230 nan 0.000 0.458 34 T N -1.982 112.560 114.554 -0.019 0.000 2.843 34 T HA 0.138 4.488 4.350 0.000 0.000 0.337 34 T C -0.791 173.840 174.700 -0.113 0.000 1.754 34 T CA -0.712 61.352 62.100 -0.061 0.000 1.052 34 T CB 1.079 69.944 68.868 -0.004 0.000 1.588 34 T HN -0.036 nan 8.240 nan 0.000 0.493 35 K N 1.154 121.399 120.400 -0.258 0.000 2.417 35 K HA 0.192 4.512 4.320 0.000 0.000 0.196 35 K C 0.896 177.490 176.600 -0.010 0.000 1.023 35 K CA -0.117 55.892 56.287 -0.464 0.000 1.122 35 K CB 0.358 32.444 32.500 -0.690 0.000 0.850 35 K HN 0.416 nan 8.250 nan 0.000 0.521 36 S N 1.870 117.607 115.700 0.061 0.000 2.601 36 S HA 0.211 4.681 4.470 0.000 0.000 0.271 36 S C -1.751 172.987 174.600 0.230 0.000 1.305 36 S CA -1.313 56.960 58.200 0.121 0.000 1.022 36 S CB 1.084 64.332 63.200 0.080 0.000 0.940 36 S HN -0.110 nan 8.310 nan 0.000 0.525 37 P HA 0.116 nan 4.420 nan 0.000 0.226 37 P C 0.236 177.740 177.300 0.339 0.000 1.161 37 P CA 0.249 63.481 63.100 0.221 0.000 0.804 37 P CB -0.056 31.717 31.700 0.123 0.000 0.829 38 S N 0.195 116.019 115.700 0.206 0.000 2.510 38 S HA 0.105 4.575 4.470 0.000 0.000 0.279 38 S C 1.232 175.815 174.600 -0.028 0.000 1.284 38 S CA -0.604 57.664 58.200 0.113 0.000 1.059 38 S CB -0.114 63.112 63.200 0.044 0.000 0.901 38 S HN -0.175 nan 8.310 nan 0.000 0.491 39 L N 6.094 127.235 121.223 -0.136 0.000 2.079 39 L HA -0.096 4.244 4.340 0.000 0.000 0.210 39 L C 1.968 178.648 176.870 -0.316 0.000 1.081 39 L CA 1.830 56.385 54.840 -0.475 0.000 0.752 39 L CB -1.044 40.873 42.059 -0.236 0.000 0.896 39 L HN 0.683 nan 8.230 nan 0.000 0.433 40 N N 0.156 118.769 118.700 -0.147 0.000 2.043 40 N HA -0.200 4.541 4.740 0.000 0.000 0.193 40 N C 1.836 177.293 175.510 -0.089 0.000 1.037 40 N CA 1.788 54.782 53.050 -0.094 0.000 0.851 40 N CB -0.597 37.862 38.487 -0.046 0.000 1.027 40 N HN 0.474 nan 8.380 nan 0.000 0.422 41 A N 0.952 123.730 122.820 -0.071 0.000 1.978 41 A HA -0.015 4.305 4.320 0.000 0.000 0.220 41 A C 2.376 179.924 177.584 -0.059 0.000 1.170 41 A CA 2.036 54.047 52.037 -0.042 0.000 0.636 41 A CB -0.691 18.306 19.000 -0.005 0.000 0.810 41 A HN 0.374 nan 8.150 nan 0.000 0.448 42 A N -0.315 122.422 122.820 -0.138 0.000 1.872 42 A HA -0.082 4.239 4.320 0.000 0.000 0.214 42 A C 2.107 179.631 177.584 -0.100 0.000 1.187 42 A CA 1.535 53.489 52.037 -0.138 0.000 0.614 42 A CB -0.372 18.412 19.000 -0.360 0.000 0.826 42 A HN 0.501 nan 8.150 nan 0.000 0.442 43 K N 0.231 120.550 120.400 -0.135 0.000 2.063 43 K HA -0.160 4.160 4.320 0.000 0.000 0.208 43 K C 2.505 179.081 176.600 -0.039 0.000 1.048 43 K CA 1.621 57.861 56.287 -0.078 0.000 0.928 43 K CB -0.305 32.146 32.500 -0.081 0.000 0.713 43 K HN 0.584 nan 8.250 nan 0.000 0.442 44 S N 1.433 117.109 115.700 -0.040 0.000 2.359 44 S HA -0.210 4.260 4.470 0.000 0.000 0.223 44 S C 1.917 176.513 174.600 -0.006 0.000 1.039 44 S CA 1.358 59.546 58.200 -0.021 0.000 1.042 44 S CB -0.199 62.989 63.200 -0.020 0.000 0.915 44 S HN 0.177 nan 8.310 nan 0.000 0.439 45 E N 1.022 121.222 120.200 -0.001 0.000 2.085 45 E HA -0.111 4.239 4.350 0.000 0.000 0.194 45 E C 2.062 178.686 176.600 0.040 0.000 0.994 45 E CA 1.186 57.600 56.400 0.023 0.000 0.801 45 E CB -0.849 28.871 29.700 0.034 0.000 0.743 45 E HN 0.541 nan 8.360 nan 0.000 0.453 46 L N 1.996 123.239 121.223 0.034 0.000 1.955 46 L HA -0.203 4.137 4.340 0.000 0.000 0.213 46 L C 1.584 178.459 176.870 0.009 0.000 1.072 46 L CA 2.139 56.998 54.840 0.031 0.000 0.755 46 L CB -0.928 41.145 42.059 0.024 0.000 0.888 46 L HN -0.056 nan 8.230 nan 0.000 0.432 47 D N -0.142 120.259 120.400 0.001 0.000 2.133 47 D HA -0.246 4.395 4.640 0.000 0.000 0.192 47 D C 2.203 178.503 176.300 -0.001 0.000 1.001 47 D CA 1.519 55.517 54.000 -0.003 0.000 0.844 47 D CB -0.217 40.580 40.800 -0.006 0.000 0.944 47 D HN 0.388 nan 8.370 nan 0.000 0.447 48 K N 0.007 120.409 120.400 0.003 0.000 2.152 48 K HA -0.096 4.224 4.320 0.000 0.000 0.206 48 K C 1.933 178.536 176.600 0.005 0.000 1.048 48 K CA 1.150 57.440 56.287 0.005 0.000 0.933 48 K CB 0.002 32.507 32.500 0.009 0.000 0.721 48 K HN 0.089 nan 8.250 nan 0.000 0.447 49 A N 0.754 123.578 122.820 0.005 0.000 1.903 49 A HA -0.060 4.260 4.320 0.000 0.000 0.213 49 A C 1.852 179.420 177.584 -0.027 0.000 1.185 49 A CA 0.715 52.745 52.037 -0.012 0.000 0.628 49 A CB -0.128 18.854 19.000 -0.031 0.000 0.830 49 A HN 0.076 nan 8.150 nan 0.000 0.446 50 I N -0.866 119.691 120.570 -0.023 0.000 2.286 50 I HA 0.054 4.224 4.170 0.000 0.000 0.245 50 I C 2.020 178.130 176.117 -0.012 0.000 1.104 50 I CA 1.435 62.723 61.300 -0.020 0.000 1.397 50 I CB -1.745 36.247 38.000 -0.014 0.000 1.072 50 I HN 0.571 nan 8.210 nan 0.000 0.417 51 G N 1.485 110.280 108.800 -0.009 0.000 2.163 51 G HA2 -0.205 3.755 3.960 0.000 0.000 0.213 51 G HA3 -0.205 3.755 3.960 0.000 0.000 0.213 51 G C 0.451 175.348 174.900 -0.005 0.000 0.991 51 G CA 0.237 45.334 45.100 -0.006 0.000 0.653 51 G HN 0.619 nan 8.290 nan 0.000 0.518 52 R N -1.214 119.283 120.500 -0.005 0.000 2.795 52 R HA 0.599 4.939 4.340 0.000 0.000 0.268 52 R C -1.276 175.022 176.300 -0.004 0.000 1.041 52 R CA -0.999 55.098 56.100 -0.004 0.000 0.927 52 R CB 0.362 30.660 30.300 -0.004 0.000 1.235 52 R HN 0.016 nan 8.270 nan 0.000 0.463 53 N N 0.842 119.539 118.700 -0.004 0.000 2.406 53 N HA 0.041 4.781 4.740 0.000 0.000 0.251 53 N C 0.122 175.630 175.510 -0.003 0.000 1.069 53 N CA 0.262 53.309 53.050 -0.005 0.000 0.947 53 N CB 1.494 39.978 38.487 -0.005 0.000 1.111 53 N HN 0.700 nan 8.380 nan 0.000 0.497 54 T N 0.403 114.955 114.554 -0.003 0.000 3.031 54 T HA -0.004 4.347 4.350 0.000 0.000 0.254 54 T C 0.931 175.631 174.700 0.001 0.000 1.060 54 T CA 0.104 62.204 62.100 0.000 0.000 1.135 54 T CB -0.073 68.797 68.868 0.003 0.000 0.896 54 T HN 0.596 nan 8.240 nan 0.000 0.472 55 N N 1.126 119.823 118.700 -0.005 0.000 2.747 55 N HA -0.144 4.596 4.740 0.000 0.000 0.249 55 N C 0.841 176.350 175.510 -0.002 0.000 1.107 55 N CA 1.452 54.499 53.050 -0.006 0.000 0.707 55 N CB -1.613 36.874 38.487 -0.001 0.000 1.054 55 N HN 1.177 nan 8.380 nan 0.000 0.555 56 G N -2.086 106.712 108.800 -0.003 0.000 2.147 56 G HA2 -0.082 3.878 3.960 0.000 0.000 0.244 56 G HA3 -0.082 3.878 3.960 0.000 0.000 0.244 56 G C 0.078 174.999 174.900 0.035 0.000 1.005 56 G CA 0.838 45.944 45.100 0.010 0.000 0.713 56 G HN 1.655 nan 8.290 nan 0.000 0.515 57 V N -1.103 118.827 119.914 0.027 0.000 2.808 57 V HA 0.888 5.008 4.120 0.000 0.000 0.308 57 V C -0.120 175.989 176.094 0.024 0.000 1.099 57 V CA -0.652 61.668 62.300 0.033 0.000 0.920 57 V CB 1.962 33.802 31.823 0.028 0.000 1.014 57 V HN 1.148 nan 8.190 nan 0.000 0.425 58 I N 2.332 122.919 120.570 0.028 0.000 3.108 58 I HA 0.913 5.084 4.170 0.000 0.000 0.312 58 I C 0.342 176.468 176.117 0.014 0.000 1.095 58 I CA -0.502 60.809 61.300 0.018 0.000 1.000 58 I CB 2.272 40.283 38.000 0.019 0.000 1.229 58 I HN 0.801 nan 8.210 nan 0.000 0.454 59 T N -1.257 113.302 114.554 0.007 0.000 2.824 59 T HA 0.315 4.665 4.350 0.000 0.000 0.277 59 T C 0.748 175.449 174.700 0.001 0.000 0.975 59 T CA -0.521 61.581 62.100 0.003 0.000 0.966 59 T CB 1.635 70.502 68.868 -0.001 0.000 1.054 59 T HN 0.847 nan 8.240 nan 0.000 0.533 60 K N 0.015 120.412 120.400 -0.005 0.000 2.057 60 K HA -0.156 4.164 4.320 0.000 0.000 0.207 60 K C 1.544 178.140 176.600 -0.006 0.000 1.049 60 K CA 1.755 58.035 56.287 -0.011 0.000 0.931 60 K CB -0.302 32.185 32.500 -0.021 0.000 0.714 60 K HN 0.590 nan 8.250 nan 0.000 0.440 61 D N 0.702 121.099 120.400 -0.005 0.000 2.123 61 D HA -0.166 4.474 4.640 0.000 0.000 0.196 61 D C 1.716 178.021 176.300 0.008 0.000 0.992 61 D CA 1.236 55.236 54.000 -0.001 0.000 0.833 61 D CB -0.160 40.638 40.800 -0.005 0.000 0.954 61 D HN 0.346 nan 8.370 nan 0.000 0.455 62 E N 0.562 120.765 120.200 0.005 0.000 2.058 62 E HA -0.158 4.192 4.350 0.000 0.000 0.194 62 E C 2.124 178.732 176.600 0.014 0.000 0.997 62 E CA 1.138 57.541 56.400 0.004 0.000 0.801 62 E CB -0.086 29.613 29.700 -0.001 0.000 0.746 62 E HN 0.217 nan 8.360 nan 0.000 0.450 63 A N 1.156 123.989 122.820 0.023 0.000 1.865 63 A HA -0.311 4.009 4.320 0.000 0.000 0.217 63 A C 1.977 179.617 177.584 0.095 0.000 1.191 63 A CA 1.943 54.008 52.037 0.046 0.000 0.623 63 A CB -0.651 18.365 19.000 0.026 0.000 0.826 63 A HN 0.191 nan 8.150 nan 0.000 0.444 64 E N -0.510 119.735 120.200 0.076 0.000 2.055 64 E HA -0.272 4.079 4.350 0.000 0.000 0.209 64 E C 2.136 178.831 176.600 0.159 0.000 1.036 64 E CA 2.042 58.514 56.400 0.120 0.000 0.849 64 E CB -0.157 29.575 29.700 0.053 0.000 0.767 64 E HN 0.592 nan 8.360 nan 0.000 0.461 65 K N 0.281 120.730 120.400 0.082 0.000 2.020 65 K HA -0.219 4.101 4.320 0.000 0.000 0.212 65 K C 2.254 178.899 176.600 0.076 0.000 1.050 65 K CA 1.471 57.793 56.287 0.058 0.000 0.929 65 K CB -0.309 32.203 32.500 0.021 0.000 0.714 65 K HN 0.145 nan 8.250 nan 0.000 0.443 66 L N 0.154 121.415 121.223 0.064 0.000 2.042 66 L HA -0.210 4.130 4.340 0.000 0.000 0.210 66 L C 2.431 179.420 176.870 0.198 0.000 1.076 66 L CA 1.186 56.047 54.840 0.034 0.000 0.749 66 L CB -0.391 41.593 42.059 -0.125 0.000 0.893 66 L HN 0.229 nan 8.230 nan 0.000 0.432 67 F N 0.743 120.768 119.950 0.126 0.000 2.095 67 F HA -0.281 4.246 4.527 0.000 0.000 0.298 67 F C 2.432 178.396 175.800 0.274 0.000 1.104 67 F CA 1.790 59.933 58.000 0.239 0.000 1.232 67 F CB -0.602 38.508 39.000 0.182 0.000 0.987 67 F HN 0.132 nan 8.300 nan 0.000 0.475 68 N N 0.113 118.890 118.700 0.128 0.000 2.069 68 N HA -0.230 4.510 4.740 0.000 0.000 0.191 68 N C 1.824 177.358 175.510 0.040 0.000 1.031 68 N CA 1.832 54.909 53.050 0.045 0.000 0.852 68 N CB -0.235 38.283 38.487 0.050 0.000 1.018 68 N HN 0.534 nan 8.380 nan 0.000 0.423 69 Q N 0.291 120.123 119.800 0.054 0.000 2.135 69 Q HA -0.149 4.192 4.340 0.000 0.000 0.204 69 Q C 1.161 177.183 176.000 0.035 0.000 0.981 69 Q CA 1.132 56.959 55.803 0.039 0.000 0.856 69 Q CB -0.045 28.713 28.738 0.034 0.000 0.902 69 Q HN 0.349 nan 8.270 nan 0.000 0.425 70 D N 0.033 120.476 120.400 0.072 0.000 2.117 70 D HA -0.094 4.546 4.640 0.000 0.000 0.198 70 D C 2.016 178.349 176.300 0.055 0.000 0.982 70 D CA 0.834 54.850 54.000 0.027 0.000 0.828 70 D CB -0.050 40.802 40.800 0.087 0.000 0.967 70 D HN 0.038 nan 8.370 nan 0.000 0.464 71 V N 1.445 121.406 119.914 0.078 0.000 2.427 71 V HA -0.178 3.942 4.120 0.000 0.000 0.248 71 V C 2.174 178.257 176.094 -0.019 0.000 1.051 71 V CA 1.613 63.905 62.300 -0.014 0.000 1.048 71 V CB -0.356 31.251 31.823 -0.361 0.000 0.666 71 V HN 0.206 nan 8.190 nan 0.000 0.456 72 D N 0.539 120.943 120.400 0.006 0.000 2.144 72 D HA -0.150 4.490 4.640 0.000 0.000 0.199 72 D C 2.118 178.409 176.300 -0.015 0.000 0.984 72 D CA 1.584 55.589 54.000 0.008 0.000 0.834 72 D CB 0.242 41.055 40.800 0.023 0.000 0.955 72 D HN 0.405 nan 8.370 nan 0.000 0.465 73 A N 0.880 123.688 122.820 -0.020 0.000 1.930 73 A HA 0.095 4.415 4.320 0.000 0.000 0.217 73 A C 2.416 179.972 177.584 -0.046 0.000 1.175 73 A CA 1.860 53.874 52.037 -0.039 0.000 0.627 73 A CB -0.641 18.327 19.000 -0.053 0.000 0.815 73 A HN 0.325 nan 8.150 nan 0.000 0.443 74 A N -0.279 122.521 122.820 -0.034 0.000 1.858 74 A HA -0.005 4.316 4.320 0.000 0.000 0.216 74 A C 2.224 179.787 177.584 -0.036 0.000 1.190 74 A CA 1.846 53.874 52.037 -0.016 0.000 0.617 74 A CB -1.115 17.927 19.000 0.070 0.000 0.827 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 V N 0.174 120.060 119.914 -0.046 0.000 2.252 75 V HA -0.320 3.800 4.120 0.000 0.000 0.249 75 V C 2.633 178.656 176.094 -0.118 0.000 1.056 75 V CA 2.480 64.727 62.300 -0.088 0.000 1.022 75 V CB -0.939 30.841 31.823 -0.072 0.000 0.641 75 V HN 0.639 nan 8.190 nan 0.000 0.445 76 R N 0.185 120.637 120.500 -0.081 0.000 2.115 76 R HA -0.206 4.134 4.340 0.000 0.000 0.239 76 R C 2.433 178.684 176.300 -0.081 0.000 1.133 76 R CA 2.162 58.215 56.100 -0.077 0.000 0.935 76 R CB -1.034 29.237 30.300 -0.050 0.000 0.853 76 R HN 0.570 nan 8.270 nan 0.000 0.433 77 G N 0.982 109.742 108.800 -0.066 0.000 2.513 77 G HA2 -0.298 3.663 3.960 0.000 0.000 0.219 77 G HA3 -0.298 3.663 3.960 0.000 0.000 0.219 77 G C 1.503 176.364 174.900 -0.065 0.000 1.160 77 G CA 1.231 46.297 45.100 -0.056 0.000 0.767 77 G HN 0.342 nan 8.290 nan 0.000 0.571 78 I N 0.334 120.853 120.570 -0.086 0.000 2.208 78 I HA -0.159 4.011 4.170 0.000 0.000 0.245 78 I C 2.705 178.730 176.117 -0.153 0.000 1.097 78 I CA 0.805 62.044 61.300 -0.102 0.000 1.363 78 I CB -0.121 37.806 38.000 -0.123 0.000 1.051 78 I HN 0.156 nan 8.210 nan 0.000 0.413 79 L N -0.187 120.910 121.223 -0.211 0.000 2.141 79 L HA -0.147 4.193 4.340 0.000 0.000 0.209 79 L C 2.231 179.039 176.870 -0.103 0.000 1.094 79 L CA 1.182 55.898 54.840 -0.205 0.000 0.763 79 L CB -0.397 41.532 42.059 -0.217 0.000 0.908 79 L HN 0.139 nan 8.230 nan 0.000 0.437 80 R N -0.744 119.710 120.500 -0.077 0.000 2.317 80 R HA 0.080 4.420 4.340 0.000 0.000 0.208 80 R C 0.562 176.843 176.300 -0.032 0.000 0.914 80 R CA -0.054 56.017 56.100 -0.047 0.000 1.060 80 R CB -0.163 30.113 30.300 -0.041 0.000 1.015 80 R HN 0.167 nan 8.270 nan 0.000 0.498 81 N N 0.577 119.257 118.700 -0.033 0.000 2.426 81 N HA 0.130 4.870 4.740 0.000 0.000 0.257 81 N C 0.417 175.925 175.510 -0.005 0.000 1.002 81 N CA -0.002 53.039 53.050 -0.016 0.000 0.942 81 N CB 1.574 40.054 38.487 -0.011 0.000 1.112 81 N HN 0.103 nan 8.380 nan 0.000 0.499 82 A N 4.391 127.212 122.820 0.001 0.000 2.076 82 A HA -0.133 4.187 4.320 0.000 0.000 0.220 82 A C 1.880 179.474 177.584 0.017 0.000 1.160 82 A CA 1.340 53.382 52.037 0.008 0.000 0.653 82 A CB -0.006 18.997 19.000 0.006 0.000 0.801 82 A HN 0.743 nan 8.150 nan 0.000 0.455 83 K N -0.857 119.555 120.400 0.019 0.000 2.166 83 K HA 0.208 4.529 4.320 0.000 0.000 0.201 83 K C 1.646 178.269 176.600 0.038 0.000 1.052 83 K CA 0.743 57.047 56.287 0.028 0.000 0.969 83 K CB -0.116 32.403 32.500 0.032 0.000 0.761 83 K HN 0.451 nan 8.250 nan 0.000 0.459 84 L N 0.805 122.050 121.223 0.037 0.000 2.162 84 L HA -0.034 4.306 4.340 0.000 0.000 0.205 84 L C 2.462 179.383 176.870 0.085 0.000 1.086 84 L CA 0.578 55.451 54.840 0.055 0.000 0.778 84 L CB -0.326 41.754 42.059 0.035 0.000 0.928 84 L HN 0.061 nan 8.230 nan 0.000 0.446 85 K N 0.856 121.287 120.400 0.051 0.000 1.980 85 K HA -0.198 4.122 4.320 0.000 0.000 0.223 85 K C -0.292 176.385 176.600 0.128 0.000 1.052 85 K CA 2.242 58.571 56.287 0.069 0.000 0.974 85 K CB -1.374 31.140 32.500 0.024 0.000 0.734 85 K HN 0.116 nan 8.250 nan 0.000 0.447 86 P HA -0.185 nan 4.420 nan 0.000 0.220 86 P C 1.684 179.035 177.300 0.085 0.000 1.155 86 P CA 1.571 64.714 63.100 0.072 0.000 0.880 86 P CB -0.220 31.505 31.700 0.043 0.000 0.790 87 V N -1.271 118.698 119.914 0.092 0.000 2.270 87 V HA -0.255 3.865 4.120 0.000 0.000 0.245 87 V C 2.551 178.720 176.094 0.124 0.000 1.043 87 V CA 1.915 64.267 62.300 0.087 0.000 1.014 87 V CB -1.790 30.075 31.823 0.069 0.000 0.645 87 V HN -0.012 nan 8.190 nan 0.000 0.447 88 Y N 1.901 122.225 120.300 0.039 0.000 2.151 88 Y HA -0.305 4.245 4.550 0.001 0.000 0.284 88 Y C 2.283 178.211 175.900 0.047 0.000 1.166 88 Y CA 2.162 60.290 58.100 0.046 0.000 1.163 88 Y CB -0.507 37.972 38.460 0.032 0.000 0.974 88 Y HN 0.314 nan 8.280 nan 0.000 0.511 89 D N -0.529 119.998 120.400 0.211 0.000 2.144 89 D HA -0.179 4.461 4.640 0.000 0.000 0.199 89 D C 2.443 178.745 176.300 0.002 0.000 0.984 89 D CA 1.816 55.883 54.000 0.112 0.000 0.834 89 D CB -0.527 40.357 40.800 0.141 0.000 0.955 89 D HN 0.520 nan 8.370 nan 0.000 0.465 90 S N -0.468 115.246 115.700 0.022 0.000 2.489 90 S HA 0.011 4.481 4.470 0.000 0.000 0.228 90 S C 1.036 175.665 174.600 0.047 0.000 0.995 90 S CA -0.121 58.097 58.200 0.031 0.000 0.934 90 S CB -0.222 63.001 63.200 0.039 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 3.085 124.305 121.223 -0.004 0.000 2.418 91 L HA 0.343 4.683 4.340 0.000 0.000 0.265 91 L C 0.666 177.490 176.870 -0.077 0.000 1.143 91 L CA -0.921 53.925 54.840 0.010 0.000 0.809 91 L CB 0.434 42.482 42.059 -0.017 0.000 1.124 91 L HN 0.378 nan 8.230 nan 0.000 0.456 92 D N 1.339 121.700 120.400 -0.064 0.000 2.380 92 D HA 0.057 4.697 4.640 0.000 0.000 0.254 92 D C 0.764 176.982 176.300 -0.136 0.000 1.288 92 D CA -0.160 53.783 54.000 -0.094 0.000 1.008 92 D CB 0.975 41.710 40.800 -0.108 0.000 1.099 92 D HN 0.559 nan 8.370 nan 0.000 0.537 93 A N -0.054 122.704 122.820 -0.105 0.000 1.968 93 A HA -0.034 4.286 4.320 0.000 0.000 0.217 93 A C 2.386 179.913 177.584 -0.094 0.000 1.169 93 A CA 0.931 52.925 52.037 -0.072 0.000 0.638 93 A CB -0.767 18.237 19.000 0.005 0.000 0.812 93 A HN 0.390 nan 8.150 nan 0.000 0.446 94 V N 0.212 119.994 119.914 -0.220 0.000 2.270 94 V HA -0.264 3.856 4.120 0.000 0.000 0.245 94 V C 2.629 178.453 176.094 -0.449 0.000 1.043 94 V CA 2.237 64.228 62.300 -0.516 0.000 1.014 94 V CB -0.830 30.525 31.823 -0.780 0.000 0.645 94 V HN 0.524 nan 8.190 nan 0.000 0.447 95 R N -0.227 120.077 120.500 -0.327 0.000 2.081 95 R HA -0.112 4.228 4.340 0.000 0.000 0.235 95 R C 2.515 178.787 176.300 -0.047 0.000 1.131 95 R CA 1.326 57.320 56.100 -0.177 0.000 0.960 95 R CB -0.407 29.826 30.300 -0.112 0.000 0.856 95 R HN 0.467 nan 8.270 nan 0.000 0.436 96 R N 0.450 120.897 120.500 -0.090 0.000 2.117 96 R HA -0.158 4.183 4.340 0.000 0.000 0.243 96 R C 2.316 178.624 176.300 0.013 0.000 1.143 96 R CA 1.502 57.560 56.100 -0.069 0.000 0.968 96 R CB -0.424 29.728 30.300 -0.247 0.000 0.863 96 R HN 0.240 nan 8.270 nan 0.000 0.444 97 A N 1.161 123.962 122.820 -0.032 0.000 1.902 97 A HA -0.111 4.209 4.320 0.000 0.000 0.217 97 A C 2.390 179.935 177.584 -0.065 0.000 1.181 97 A CA 1.617 53.655 52.037 0.001 0.000 0.623 97 A CB -0.590 18.503 19.000 0.155 0.000 0.818 97 A HN 0.403 nan 8.150 nan 0.000 0.443 98 A N -0.452 122.247 122.820 -0.202 0.000 1.883 98 A HA -0.089 4.232 4.320 0.000 0.000 0.217 98 A C 2.163 179.615 177.584 -0.221 0.000 1.186 98 A CA 1.816 53.596 52.037 -0.429 0.000 0.624 98 A CB -0.655 17.623 19.000 -1.203 0.000 0.822 98 A HN 0.701 nan 8.150 nan 0.000 0.444 99 L N -0.205 121.050 121.223 0.053 0.000 2.056 99 L HA -0.059 4.282 4.340 0.000 0.000 0.207 99 L C 2.208 179.122 176.870 0.073 0.000 1.078 99 L CA 1.615 56.567 54.840 0.187 0.000 0.749 99 L CB -0.339 41.879 42.059 0.264 0.000 0.901 99 L HN 0.431 nan 8.230 nan 0.000 0.433 100 I N -0.187 120.422 120.570 0.065 0.000 2.361 100 I HA -0.285 3.886 4.170 0.000 0.000 0.251 100 I C 2.308 178.448 176.117 0.038 0.000 1.133 100 I CA 1.212 62.538 61.300 0.044 0.000 1.413 100 I CB -0.570 37.437 38.000 0.011 0.000 1.073 100 I HN 0.446 nan 8.210 nan 0.000 0.424 101 N N 1.309 120.010 118.700 0.002 0.000 2.142 101 N HA -0.160 4.580 4.740 0.000 0.000 0.186 101 N C 1.933 177.474 175.510 0.051 0.000 1.023 101 N CA 1.599 54.661 53.050 0.021 0.000 0.852 101 N CB -0.034 38.458 38.487 0.009 0.000 0.998 101 N HN 0.288 nan 8.380 nan 0.000 0.424 102 M N -0.121 119.446 119.600 -0.055 0.000 2.099 102 M HA -0.113 4.367 4.480 0.000 0.000 0.262 102 M C 2.208 178.429 176.300 -0.132 0.000 1.067 102 M CA 1.030 56.191 55.300 -0.232 0.000 1.124 102 M CB -0.174 32.162 32.600 -0.440 0.000 1.353 102 M HN -0.075 nan 8.290 nan 0.000 0.410 103 V N -0.080 119.805 119.914 -0.048 0.000 2.343 103 V HA -0.272 3.848 4.120 0.000 0.000 0.247 103 V C 2.130 178.249 176.094 0.042 0.000 1.051 103 V CA 1.854 64.146 62.300 -0.013 0.000 1.036 103 V CB -0.780 31.044 31.823 0.002 0.000 0.654 103 V HN 0.383 nan 8.190 nan 0.000 0.451 104 F N 0.337 120.258 119.950 -0.048 0.000 2.234 104 F HA -0.157 4.370 4.527 0.001 0.000 0.299 104 F C 2.443 178.251 175.800 0.012 0.000 1.087 104 F CA 2.079 60.069 58.000 -0.016 0.000 1.340 104 F CB -0.125 38.874 39.000 -0.001 0.000 1.031 104 F HN 0.123 nan 8.300 nan 0.000 0.500 105 Q N 0.015 119.977 119.800 0.270 0.000 2.033 105 Q HA -0.121 4.220 4.340 0.000 0.000 0.196 105 Q C 1.927 177.971 176.000 0.073 0.000 0.970 105 Q CA 1.792 57.720 55.803 0.208 0.000 0.828 105 Q CB -0.025 28.838 28.738 0.208 0.000 0.895 105 Q HN 0.581 nan 8.270 nan 0.000 0.440 106 M N -2.219 117.381 119.600 -0.001 0.000 2.313 106 M HA 0.414 4.894 4.480 0.000 0.000 0.273 106 M C 0.325 176.618 176.300 -0.012 0.000 1.049 106 M CA 0.414 55.715 55.300 0.002 0.000 1.004 106 M CB 1.383 33.981 32.600 -0.002 0.000 1.461 106 M HN 0.116 nan 8.290 nan 0.000 0.514 107 G N 2.247 111.024 108.800 -0.038 0.000 2.712 107 G HA2 -0.211 3.750 3.960 0.000 0.000 0.686 107 G HA3 -0.211 3.750 3.960 0.000 0.000 0.686 107 G C 0.004 174.890 174.900 -0.022 0.000 1.321 107 G CA 0.042 45.117 45.100 -0.041 0.000 0.813 107 G HN 0.610 nan 8.290 nan 0.000 0.599 108 E N -0.226 119.960 120.200 -0.024 0.000 2.152 108 E HA -0.112 4.238 4.350 0.000 0.000 0.192 108 E C 2.147 178.754 176.600 0.011 0.000 0.983 108 E CA 1.936 58.330 56.400 -0.011 0.000 0.818 108 E CB -0.256 29.432 29.700 -0.021 0.000 0.758 108 E HN 0.570 nan 8.360 nan 0.000 0.467 109 T N 0.401 114.961 114.554 0.009 0.000 2.701 109 T HA -0.068 4.283 4.350 0.000 0.000 0.263 109 T C 1.768 176.498 174.700 0.051 0.000 1.040 109 T CA 1.471 63.583 62.100 0.020 0.000 1.147 109 T CB -0.638 68.234 68.868 0.007 0.000 0.865 109 T HN 0.433 nan 8.240 nan 0.000 0.426 110 G N 1.172 110.009 108.800 0.062 0.000 2.433 110 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 110 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 110 G C 1.717 176.764 174.900 0.244 0.000 1.186 110 G CA 1.006 46.179 45.100 0.122 0.000 0.779 110 G HN 0.430 nan 8.290 nan 0.000 0.543 111 V N 1.718 121.724 119.914 0.154 0.000 2.332 111 V HA -0.137 3.983 4.120 0.000 0.000 0.248 111 V C 3.289 179.519 176.094 0.226 0.000 1.055 111 V CA 1.897 64.271 62.300 0.123 0.000 1.038 111 V CB -0.918 30.851 31.823 -0.091 0.000 0.651 111 V HN 0.469 nan 8.190 nan 0.000 0.450 112 A N 0.574 123.475 122.820 0.135 0.000 2.178 112 A HA -0.020 4.300 4.320 0.000 0.000 0.218 112 A C 2.254 179.917 177.584 0.132 0.000 1.157 112 A CA 1.462 53.563 52.037 0.108 0.000 0.689 112 A CB -0.854 18.180 19.000 0.057 0.000 0.787 112 A HN 0.560 nan 8.150 nan 0.000 0.465 113 G N -1.556 107.345 108.800 0.169 0.000 2.650 113 G HA2 0.081 4.041 3.960 0.000 0.000 0.214 113 G HA3 0.081 4.041 3.960 0.000 0.000 0.214 113 G C 0.371 175.287 174.900 0.026 0.000 1.136 113 G CA 0.001 45.139 45.100 0.064 0.000 0.789 113 G HN 0.399 nan 8.290 nan 0.000 0.536 114 F N 2.440 122.393 119.950 0.004 0.000 2.705 114 F HA 0.223 4.750 4.527 0.000 0.000 0.355 114 F C 1.985 177.785 175.800 0.000 0.000 1.172 114 F CA -0.369 57.637 58.000 0.010 0.000 1.332 114 F CB -0.679 38.327 39.000 0.010 0.000 1.621 114 F HN -0.088 nan 8.300 nan 0.000 0.605 115 T N -0.394 114.220 114.554 0.099 0.000 2.592 115 T HA -0.334 4.017 4.350 0.000 0.000 0.267 115 T C 1.869 176.600 174.700 0.052 0.000 1.060 115 T CA 2.377 64.511 62.100 0.058 0.000 1.167 115 T CB -0.339 68.541 68.868 0.021 0.000 0.863 115 T HN 0.504 nan 8.240 nan 0.000 0.431 116 N N 0.475 119.203 118.700 0.047 0.000 2.080 116 N HA -0.040 4.700 4.740 0.000 0.000 0.189 116 N C 2.271 177.805 175.510 0.041 0.000 1.036 116 N CA 1.159 54.228 53.050 0.033 0.000 0.846 116 N CB -0.224 38.277 38.487 0.023 0.000 1.015 116 N HN 0.144 nan 8.380 nan 0.000 0.423 117 S N 0.845 116.600 115.700 0.093 0.000 2.400 117 S HA -0.053 4.418 4.470 0.000 0.000 0.232 117 S C 1.931 176.535 174.600 0.008 0.000 1.025 117 S CA 0.836 59.084 58.200 0.080 0.000 0.993 117 S CB -0.258 63.058 63.200 0.193 0.000 0.808 117 S HN 0.218 nan 8.310 nan 0.000 0.478 118 L N 0.643 121.891 121.223 0.042 0.000 2.056 118 L HA -0.077 4.263 4.340 0.000 0.000 0.207 118 L C 2.708 179.566 176.870 -0.020 0.000 1.078 118 L CA 1.258 56.099 54.840 0.002 0.000 0.749 118 L CB -0.414 41.672 42.059 0.045 0.000 0.901 118 L HN 0.252 nan 8.230 nan 0.000 0.433 119 R N 0.226 120.718 120.500 -0.012 0.000 2.073 119 R HA -0.189 4.151 4.340 0.000 0.000 0.234 119 R C 2.366 178.624 176.300 -0.070 0.000 1.134 119 R CA 1.637 57.718 56.100 -0.032 0.000 0.952 119 R CB -0.202 30.084 30.300 -0.024 0.000 0.850 119 R HN 0.210 nan 8.270 nan 0.000 0.433 120 M N 0.564 120.119 119.600 -0.074 0.000 2.082 120 M HA -0.241 4.239 4.480 0.000 0.000 0.258 120 M C 2.295 178.484 176.300 -0.184 0.000 1.069 120 M CA 1.789 57.017 55.300 -0.120 0.000 1.102 120 M CB -0.312 32.238 32.600 -0.083 0.000 1.336 120 M HN 0.225 nan 8.290 nan 0.000 0.404 121 L N -0.509 120.637 121.223 -0.128 0.000 2.079 121 L HA -0.270 4.070 4.340 0.000 0.000 0.210 121 L C 2.565 179.383 176.870 -0.087 0.000 1.081 121 L CA 1.512 56.309 54.840 -0.072 0.000 0.752 121 L CB -0.588 41.405 42.059 -0.111 0.000 0.896 121 L HN 0.452 nan 8.230 nan 0.000 0.433 122 Q N -0.363 119.385 119.800 -0.087 0.000 2.378 122 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 122 Q C 1.823 177.744 176.000 -0.132 0.000 0.954 122 Q CA 0.925 56.689 55.803 -0.066 0.000 0.901 122 Q CB 0.250 28.969 28.738 -0.032 0.000 0.981 122 Q HN 0.531 nan 8.270 nan 0.000 0.483 123 Q N -0.380 119.293 119.800 -0.212 0.000 2.319 123 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 123 Q C -0.446 175.292 176.000 -0.437 0.000 0.896 123 Q CA 0.089 55.744 55.803 -0.246 0.000 0.942 123 Q CB 0.799 29.422 28.738 -0.191 0.000 1.083 123 Q HN 0.172 nan 8.270 nan 0.000 0.510 124 K N -0.347 119.600 120.400 -0.756 0.000 3.339 124 K HA -0.190 4.130 4.320 0.000 0.000 0.299 124 K C -0.528 175.140 176.600 -1.554 0.000 1.270 124 K CA 0.634 55.928 56.287 -1.655 0.000 0.875 124 K CB -1.708 30.211 32.500 -0.968 0.000 1.298 124 K HN 0.252 nan 8.250 nan 0.000 0.485 125 R N 0.609 120.610 120.500 -0.832 0.000 4.496 125 R HA 0.107 4.448 4.340 0.000 0.000 0.211 125 R C 1.044 177.208 176.300 -0.226 0.000 1.738 125 R CA -0.189 55.645 56.100 -0.444 0.000 1.528 125 R CB -0.505 29.651 30.300 -0.240 0.000 1.414 125 R HN 0.279 nan 8.270 nan 0.000 0.812 126 W N 0.338 121.621 121.300 -0.029 0.000 2.290 126 W HA -0.302 4.358 4.660 0.000 0.000 0.328 126 W C 1.513 178.033 176.519 0.001 0.000 1.272 126 W CA 0.719 58.057 57.345 -0.013 0.000 1.262 126 W CB -0.198 29.269 29.460 0.013 0.000 1.151 126 W HN 0.360 nan 8.180 nan 0.000 0.473 127 D N -0.047 120.484 120.400 0.219 0.000 2.084 127 D HA -0.183 4.458 4.640 0.000 0.000 0.194 127 D C 2.088 178.433 176.300 0.076 0.000 0.990 127 D CA 1.378 55.455 54.000 0.127 0.000 0.826 127 D CB -0.321 40.530 40.800 0.085 0.000 0.971 127 D HN -0.031 nan 8.370 nan 0.000 0.453 128 E N 0.066 120.288 120.200 0.036 0.000 2.070 128 E HA -0.204 4.146 4.350 0.000 0.000 0.197 128 E C 2.033 178.649 176.600 0.027 0.000 1.004 128 E CA 1.090 57.498 56.400 0.012 0.000 0.805 128 E CB -0.330 29.356 29.700 -0.024 0.000 0.744 128 E HN 0.270 nan 8.360 nan 0.000 0.451 129 A N 1.044 123.886 122.820 0.036 0.000 1.933 129 A HA -0.110 4.210 4.320 0.000 0.000 0.218 129 A C 2.386 180.020 177.584 0.083 0.000 1.175 129 A CA 2.135 54.194 52.037 0.036 0.000 0.628 129 A CB -0.516 18.486 19.000 0.003 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.522 122.368 122.820 0.117 0.000 1.898 130 A HA 0.051 4.371 4.320 0.000 0.000 0.216 130 A C 2.210 179.824 177.584 0.050 0.000 1.181 130 A CA 1.684 53.797 52.037 0.127 0.000 0.620 130 A CB -0.862 18.219 19.000 0.135 0.000 0.819 130 A HN 0.404 nan 8.150 nan 0.000 0.442 131 V N 0.745 120.678 119.914 0.030 0.000 2.295 131 V HA -0.258 3.862 4.120 0.000 0.000 0.246 131 V C 2.419 178.510 176.094 -0.004 0.000 1.049 131 V CA 2.285 64.580 62.300 -0.008 0.000 1.024 131 V CB -1.161 30.662 31.823 0.000 0.000 0.648 131 V HN 0.636 nan 8.190 nan 0.000 0.447 132 N N 0.427 119.149 118.700 0.037 0.000 2.025 132 N HA -0.132 4.609 4.740 0.000 0.000 0.194 132 N C 1.628 177.212 175.510 0.125 0.000 1.044 132 N CA 1.620 54.710 53.050 0.067 0.000 0.851 132 N CB -0.455 38.078 38.487 0.077 0.000 1.036 132 N HN 0.400 nan 8.380 nan 0.000 0.422 133 L N -0.002 121.335 121.223 0.190 0.000 2.265 133 L HA -0.075 4.265 4.340 0.000 0.000 0.215 133 L C 2.070 179.063 176.870 0.206 0.000 1.117 133 L CA 0.995 56.046 54.840 0.352 0.000 0.782 133 L CB -0.354 41.982 42.059 0.461 0.000 0.914 133 L HN 0.199 nan 8.230 nan 0.000 0.441 134 A N 0.312 123.093 122.820 -0.064 0.000 2.119 134 A HA -0.138 4.182 4.320 0.000 0.000 0.217 134 A C 1.855 179.257 177.584 -0.304 0.000 1.153 134 A CA 1.040 52.784 52.037 -0.488 0.000 0.692 134 A CB -0.268 18.425 19.000 -0.511 0.000 0.799 134 A HN 0.490 nan 8.150 nan 0.000 0.458 135 K N 0.797 121.172 120.400 -0.042 0.000 2.437 135 K HA 0.173 4.493 4.320 0.000 0.000 0.205 135 K C 0.301 176.971 176.600 0.115 0.000 1.026 135 K CA 0.343 56.646 56.287 0.027 0.000 1.153 135 K CB 0.237 32.747 32.500 0.017 0.000 0.863 135 K HN 0.407 nan 8.250 nan 0.000 0.502 136 S N 0.426 116.258 115.700 0.220 0.000 2.669 136 S HA 0.274 4.744 4.470 0.000 0.000 0.270 136 S C 1.131 175.902 174.600 0.285 0.000 1.225 136 S CA -1.022 57.357 58.200 0.298 0.000 0.991 136 S CB 1.318 64.871 63.200 0.588 0.000 0.987 136 S HN 0.111 nan 8.310 nan 0.000 0.552 137 R N -0.320 120.337 120.500 0.263 0.000 2.090 137 R HA -0.065 4.275 4.340 0.000 0.000 0.228 137 R C 1.944 178.415 176.300 0.284 0.000 1.110 137 R CA 1.103 57.335 56.100 0.220 0.000 0.973 137 R CB -1.036 29.366 30.300 0.169 0.000 0.869 137 R HN 0.857 nan 8.270 nan 0.000 0.440 138 W N 1.910 123.345 121.300 0.225 0.000 2.315 138 W HA -0.322 4.338 4.660 0.000 0.000 0.323 138 W C 2.156 178.793 176.519 0.197 0.000 1.233 138 W CA 1.442 58.923 57.345 0.227 0.000 1.267 138 W CB -1.159 28.492 29.460 0.317 0.000 1.160 138 W HN 0.133 nan 8.180 nan 0.000 0.474 139 Y N 1.919 122.061 120.300 -0.263 0.000 2.207 139 Y HA -0.320 4.230 4.550 0.000 0.000 0.287 139 Y C 2.682 178.446 175.900 -0.226 0.000 1.156 139 Y CA 2.645 60.442 58.100 -0.505 0.000 1.182 139 Y CB -1.044 37.228 38.460 -0.312 0.000 0.979 139 Y HN 0.139 nan 8.280 nan 0.000 0.521 140 N N 0.295 119.026 118.700 0.053 0.000 2.142 140 N HA -0.196 4.545 4.740 0.000 0.000 0.186 140 N C 1.605 177.074 175.510 -0.068 0.000 1.023 140 N CA 1.902 54.963 53.050 0.020 0.000 0.852 140 N CB -0.171 38.375 38.487 0.100 0.000 0.998 140 N HN 0.589 nan 8.380 nan 0.000 0.424 141 Q N -1.028 118.756 119.800 -0.027 0.000 2.269 141 Q HA 0.029 4.369 4.340 0.000 0.000 0.201 141 Q C 0.158 176.120 176.000 -0.064 0.000 0.946 141 Q CA 1.118 56.912 55.803 -0.016 0.000 0.877 141 Q CB 0.450 29.223 28.738 0.058 0.000 0.963 141 Q HN 0.400 nan 8.270 nan 0.000 0.472 142 T N -2.662 111.803 114.554 -0.148 0.000 3.630 142 T HA 0.236 4.586 4.350 0.000 0.000 0.238 142 T C -2.445 172.015 174.700 -0.400 0.000 1.195 142 T CA -1.517 60.478 62.100 -0.175 0.000 1.433 142 T CB 0.771 69.632 68.868 -0.013 0.000 0.940 142 T HN -0.105 nan 8.240 nan 0.000 0.641 143 P HA -0.213 nan 4.420 nan 0.000 0.216 143 P C 1.445 178.407 177.300 -0.564 0.000 1.167 143 P CA 1.475 64.092 63.100 -0.804 0.000 0.914 143 P CB 0.102 31.474 31.700 -0.546 0.000 0.793 144 N N -0.245 118.270 118.700 -0.307 0.000 2.043 144 N HA -0.197 4.543 4.740 0.000 0.000 0.193 144 N C 1.974 177.392 175.510 -0.153 0.000 1.037 144 N CA 1.456 54.392 53.050 -0.190 0.000 0.851 144 N CB -0.896 37.522 38.487 -0.115 0.000 1.027 144 N HN 0.134 nan 8.380 nan 0.000 0.422 145 R N 1.286 121.718 120.500 -0.112 0.000 2.080 145 R HA -0.023 4.318 4.340 0.000 0.000 0.236 145 R C 2.129 178.421 176.300 -0.014 0.000 1.137 145 R CA 1.843 57.941 56.100 -0.003 0.000 0.943 145 R CB -0.807 29.552 30.300 0.097 0.000 0.846 145 R HN 0.213 nan 8.270 nan 0.000 0.431 146 A N 0.490 123.157 122.820 -0.254 0.000 1.933 146 A HA -0.182 4.138 4.320 0.000 0.000 0.218 146 A C 2.114 179.609 177.584 -0.148 0.000 1.175 146 A CA 1.912 53.647 52.037 -0.502 0.000 0.628 146 A CB -0.584 17.585 19.000 -1.386 0.000 0.814 146 A HN 0.374 nan 8.150 nan 0.000 0.444 147 K N 0.054 120.378 120.400 -0.127 0.000 2.063 147 K HA -0.099 4.221 4.320 0.000 0.000 0.208 147 K C 2.156 178.763 176.600 0.011 0.000 1.048 147 K CA 1.662 57.977 56.287 0.046 0.000 0.928 147 K CB -0.260 32.242 32.500 0.003 0.000 0.713 147 K HN 0.483 nan 8.250 nan 0.000 0.442 148 R N -0.478 119.992 120.500 -0.050 0.000 2.092 148 R HA -0.054 4.286 4.340 0.000 0.000 0.231 148 R C 2.186 178.494 176.300 0.013 0.000 1.119 148 R CA 1.401 57.430 56.100 -0.118 0.000 0.970 148 R CB -0.329 29.782 30.300 -0.315 0.000 0.864 148 R HN 0.047 nan 8.270 nan 0.000 0.440 149 V N 1.321 121.305 119.914 0.116 0.000 2.307 149 V HA -0.216 3.904 4.120 0.000 0.000 0.245 149 V C 2.280 178.359 176.094 -0.024 0.000 1.045 149 V CA 1.601 63.957 62.300 0.095 0.000 1.024 149 V CB -0.345 31.662 31.823 0.306 0.000 0.651 149 V HN 0.266 nan 8.190 nan 0.000 0.449 150 I N -0.027 120.655 120.570 0.186 0.000 2.226 150 I HA -0.249 3.921 4.170 0.000 0.000 0.245 150 I C 2.553 178.770 176.117 0.168 0.000 1.100 150 I CA 1.786 63.261 61.300 0.291 0.000 1.374 150 I CB -0.522 37.640 38.000 0.270 0.000 1.057 150 I HN 0.312 nan 8.210 nan 0.000 0.413 151 T N 0.046 114.646 114.554 0.076 0.000 2.833 151 T HA -0.153 4.197 4.350 0.000 0.000 0.269 151 T C 1.773 176.463 174.700 -0.017 0.000 1.054 151 T CA 1.906 64.025 62.100 0.031 0.000 1.135 151 T CB -0.222 68.646 68.868 -0.000 0.000 0.869 151 T HN 0.397 nan 8.240 nan 0.000 0.466 152 T N 1.208 115.721 114.554 -0.068 0.000 2.995 152 T HA 0.056 4.406 4.350 0.000 0.000 0.269 152 T C 1.389 175.945 174.700 -0.240 0.000 1.091 152 T CA 0.524 62.511 62.100 -0.189 0.000 1.128 152 T CB -0.259 68.480 68.868 -0.214 0.000 0.891 152 T HN 0.251 nan 8.240 nan 0.000 0.492 153 F N 2.144 122.018 119.950 -0.127 0.000 2.187 153 F HA 0.111 4.638 4.527 0.000 0.000 0.295 153 F C 2.514 178.144 175.800 -0.283 0.000 1.091 153 F CA 0.387 58.275 58.000 -0.186 0.000 1.308 153 F CB -0.437 38.569 39.000 0.010 0.000 1.030 153 F HN 0.090 nan 8.300 nan 0.000 0.487 154 R N 0.040 120.595 120.500 0.091 0.000 2.153 154 R HA -0.073 4.268 4.340 0.000 0.000 0.218 154 R C 1.722 177.969 176.300 -0.089 0.000 1.072 154 R CA 1.912 58.052 56.100 0.067 0.000 0.990 154 R CB -1.025 29.357 30.300 0.138 0.000 0.889 154 R HN 0.384 nan 8.270 nan 0.000 0.452 155 T N -3.702 110.766 114.554 -0.143 0.000 3.042 155 T HA 0.223 4.573 4.350 0.000 0.000 0.245 155 T C 1.394 175.929 174.700 -0.276 0.000 1.029 155 T CA 0.647 62.652 62.100 -0.158 0.000 1.120 155 T CB 0.064 68.873 68.868 -0.097 0.000 0.917 155 T HN 0.426 nan 8.240 nan 0.000 0.467 156 G N 1.848 110.430 108.800 -0.364 0.000 2.182 156 G HA2 -0.144 3.816 3.960 0.000 0.000 0.248 156 G HA3 -0.144 3.816 3.960 0.000 0.000 0.248 156 G C 0.196 174.845 174.900 -0.417 0.000 1.042 156 G CA 0.809 45.640 45.100 -0.447 0.000 0.775 156 G HN 1.286 nan 8.290 nan 0.000 0.501 157 T N -4.874 109.444 114.554 -0.394 0.000 2.742 157 T HA 0.632 4.982 4.350 0.000 0.000 0.282 157 T C 0.396 174.857 174.700 -0.398 0.000 1.025 157 T CA -0.326 61.556 62.100 -0.364 0.000 1.020 157 T CB 1.192 69.983 68.868 -0.129 0.000 1.317 157 T HN 0.346 nan 8.240 nan 0.000 0.538 158 W N 0.012 121.335 121.300 0.040 0.000 3.239 158 W HA 0.286 4.947 4.660 0.000 0.000 0.348 158 W C 0.979 177.586 176.519 0.146 0.000 1.183 158 W CA -0.479 56.936 57.345 0.117 0.000 1.819 158 W CB -0.130 29.379 29.460 0.081 0.000 1.091 158 W HN 0.713 nan 8.180 nan 0.000 0.629 159 D N 1.457 121.986 120.400 0.216 0.000 2.200 159 D HA -0.305 4.336 4.640 0.000 0.000 0.192 159 D C 2.241 178.604 176.300 0.105 0.000 1.008 159 D CA 2.371 56.450 54.000 0.133 0.000 0.872 159 D CB -0.603 40.231 40.800 0.057 0.000 0.923 159 D HN 0.162 nan 8.370 nan 0.000 0.447 160 A N -0.860 122.002 122.820 0.070 0.000 2.121 160 A HA -0.143 4.177 4.320 0.000 0.000 0.218 160 A C 1.299 178.732 177.584 -0.252 0.000 1.154 160 A CA 0.924 52.888 52.037 -0.121 0.000 0.679 160 A CB -0.590 18.267 19.000 -0.238 0.000 0.795 160 A HN 0.372 nan 8.150 nan 0.000 0.458 161 Y N -1.271 119.120 120.300 0.152 0.000 2.458 161 Y HA 0.137 4.687 4.550 0.000 0.000 0.256 161 Y C 1.897 177.868 175.900 0.118 0.000 1.159 161 Y CA -0.224 57.962 58.100 0.145 0.000 1.261 161 Y CB 0.351 38.910 38.460 0.165 0.000 1.119 161 Y HN -0.003 nan 8.280 nan 0.000 0.524 162 K N 1.046 121.568 120.400 0.203 0.000 2.001 162 K HA -0.201 4.119 4.320 0.000 0.000 0.223 162 K C 1.256 177.927 176.600 0.118 0.000 1.055 162 K CA 1.736 58.111 56.287 0.146 0.000 0.965 162 K CB -0.643 31.930 32.500 0.121 0.000 0.730 162 K HN 0.327 nan 8.250 nan 0.000 0.449 163 N N 0.412 119.164 118.700 0.086 0.000 2.463 163 N HA 0.012 4.752 4.740 0.000 0.000 0.181 163 N C 1.858 177.440 175.510 0.119 0.000 1.078 163 N CA 0.276 53.374 53.050 0.081 0.000 0.902 163 N CB 0.143 38.651 38.487 0.035 0.000 0.970 163 N HN 0.127 nan 8.380 nan 0.000 0.451 164 L N 1.355 122.667 121.223 0.149 0.000 1.994 164 L HA -0.147 4.193 4.340 0.000 0.000 0.208 164 L C 2.630 179.726 176.870 0.376 0.000 1.071 164 L CA 1.343 56.336 54.840 0.254 0.000 0.745 164 L CB -0.415 41.838 42.059 0.325 0.000 0.892 164 L HN 0.235 nan 8.230 nan 0.000 0.431 165 E N -0.325 120.047 120.200 0.286 0.000 2.077 165 E HA -0.236 4.114 4.350 0.000 0.000 0.193 165 E C 1.985 178.659 176.600 0.123 0.000 0.989 165 E CA 1.948 58.469 56.400 0.201 0.000 0.800 165 E CB -0.109 29.645 29.700 0.090 0.000 0.746 165 E HN 0.320 nan 8.360 nan 0.000 0.452 166 T N 0.111 114.728 114.554 0.104 0.000 2.746 166 T HA -0.183 4.167 4.350 0.000 0.000 0.267 166 T C 1.430 176.157 174.700 0.044 0.000 1.039 166 T CA 1.484 63.621 62.100 0.062 0.000 1.142 166 T CB -0.504 68.417 68.868 0.088 0.000 0.866 166 T HN 0.416 nan 8.240 nan 0.000 0.444 167 Y N 0.665 120.942 120.300 -0.038 0.000 2.145 167 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 167 Y C 1.973 177.785 175.900 -0.145 0.000 1.145 167 Y CA 1.061 59.078 58.100 -0.138 0.000 1.148 167 Y CB -0.790 37.496 38.460 -0.291 0.000 0.981 167 Y HN 0.228 nan 8.280 nan 0.000 0.507 168 Y N 1.076 121.060 120.300 -0.525 0.000 2.181 168 Y HA -0.069 4.482 4.550 0.000 0.000 0.288 168 Y C 1.366 177.045 175.900 -0.368 0.000 1.146 168 Y CA 1.403 59.156 58.100 -0.580 0.000 1.164 168 Y CB -0.838 37.492 38.460 -0.217 0.000 0.982 168 Y HN 0.190 nan 8.280 nan 0.000 0.515 169 T N -1.846 112.658 114.554 -0.083 0.000 2.770 169 T HA 0.336 4.686 4.350 0.000 0.000 0.283 169 T C 0.197 174.833 174.700 -0.107 0.000 0.988 169 T CA -0.761 61.287 62.100 -0.087 0.000 0.957 169 T CB 0.985 69.817 68.868 -0.060 0.000 0.930 169 T HN 0.194 nan 8.240 nan 0.000 0.443 170 I N 2.235 122.739 120.570 -0.110 0.000 6.822 170 I HA -0.177 3.993 4.170 0.000 0.000 0.126 170 I C 0.455 176.526 176.117 -0.075 0.000 1.756 170 I CA 1.116 62.349 61.300 -0.110 0.000 2.250 170 I CB -1.255 36.645 38.000 -0.166 0.000 3.407 170 I HN 1.083 nan 8.210 nan 0.000 0.229 171 G N 2.674 111.429 108.800 -0.075 0.000 2.511 171 G HA2 0.686 4.646 3.960 0.000 0.000 0.318 171 G HA3 0.686 4.646 3.960 0.000 0.000 0.318 171 G C 0.304 175.235 174.900 0.051 0.000 1.210 171 G CA -0.621 44.473 45.100 -0.009 0.000 0.969 171 G HN 0.448 nan 8.290 nan 0.000 0.484 172 I N 0.254 120.908 120.570 0.139 0.000 7.369 172 I HA -0.275 3.895 4.170 0.000 0.000 0.126 172 I C 1.294 177.455 176.117 0.073 0.000 1.710 172 I CA 1.201 62.572 61.300 0.118 0.000 2.273 172 I CB -1.022 37.077 38.000 0.165 0.000 3.400 172 I HN 1.236 nan 8.210 nan 0.000 0.235 173 G N 2.476 111.319 108.800 0.071 0.000 3.819 173 G HA2 -0.143 3.818 3.960 0.000 0.000 0.210 173 G HA3 -0.143 3.818 3.960 0.000 0.000 0.210 173 G C 0.691 175.634 174.900 0.072 0.000 1.018 173 G CA 0.254 45.389 45.100 0.057 0.000 0.882 173 G HN 0.596 nan 8.290 nan 0.000 0.377 174 H N 0.741 119.814 119.070 0.005 0.000 2.557 174 H HA 0.358 4.914 4.556 0.000 0.000 0.281 174 H C 2.404 177.737 175.328 0.009 0.000 0.990 174 H CA 0.737 56.787 56.048 0.004 0.000 1.278 174 H CB 0.324 30.085 29.762 -0.001 0.000 1.451 174 H HN 0.266 nan 8.280 nan 0.000 0.516 175 L N 0.728 122.031 121.223 0.133 0.000 2.129 175 L HA -0.179 4.161 4.340 0.000 0.000 0.212 175 L C 1.427 178.286 176.870 -0.018 0.000 1.087 175 L CA 0.852 55.743 54.840 0.085 0.000 0.757 175 L CB 0.039 42.160 42.059 0.103 0.000 0.896 175 L HN 0.235 nan 8.230 nan 0.000 0.434 176 L N -1.363 119.838 121.223 -0.036 0.000 2.585 176 L HA 0.231 4.571 4.340 0.000 0.000 0.226 176 L C 0.517 177.334 176.870 -0.089 0.000 1.113 176 L CA 0.632 55.441 54.840 -0.051 0.000 0.876 176 L CB -1.253 40.789 42.059 -0.028 0.000 1.072 176 L HN 0.379 nan 8.230 nan 0.000 0.468 177 T N 0.000 114.459 114.554 -0.158 0.000 3.816 177 T HA 0.000 4.350 4.350 0.000 0.000 0.228 177 T CA 0.000 61.984 62.100 -0.193 0.000 1.349 177 T CB 0.000 68.809 68.868 -0.099 0.000 0.612 177 T HN 0.000 nan 8.240 nan 0.000 0.658