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 3fbe_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.926 174.900 0.044 0.000 0.946 0 G CA 0.000 45.118 45.100 0.029 0.000 0.502 1 L N 0.779 122.028 121.223 0.044 0.000 2.483 1 L HA 0.354 4.694 4.340 0.000 0.000 0.276 1 L C 0.461 177.371 176.870 0.066 0.000 1.213 1 L CA 0.366 55.242 54.840 0.061 0.000 0.843 1 L CB 0.657 42.747 42.059 0.051 0.000 1.107 1 L HN 0.524 nan 8.230 nan 0.000 0.487 2 Q N 2.577 122.431 119.800 0.089 0.000 2.456 2 Q HA 0.542 4.882 4.340 0.000 0.000 0.284 2 Q C -1.311 174.739 176.000 0.083 0.000 1.061 2 Q CA -1.038 54.810 55.803 0.075 0.000 0.799 2 Q CB 3.101 31.881 28.738 0.070 0.000 1.445 2 Q HN 0.516 nan 8.270 nan 0.000 0.411 3 R N 0.376 120.912 120.500 0.060 0.000 2.637 3 R HA 0.676 5.016 4.340 0.000 0.000 0.291 3 R C -0.678 175.651 176.300 0.047 0.000 0.963 3 R CA -0.621 55.512 56.100 0.055 0.000 0.901 3 R CB 2.244 32.562 30.300 0.029 0.000 1.160 3 R HN 0.553 nan 8.270 nan 0.000 0.457 4 T N 1.139 115.722 114.554 0.048 0.000 2.865 4 T HA 0.547 4.897 4.350 0.000 0.000 0.294 4 T C -1.499 173.250 174.700 0.082 0.000 1.119 4 T CA -0.690 61.438 62.100 0.048 0.000 1.007 4 T CB 1.646 70.509 68.868 -0.009 0.000 1.225 4 T HN 0.424 nan 8.240 nan 0.000 0.515 5 L N 2.989 124.284 121.223 0.119 0.000 2.329 5 L HA 0.893 5.233 4.340 0.000 0.000 0.279 5 L C -1.408 175.568 176.870 0.177 0.000 1.014 5 L CA -0.469 54.473 54.840 0.170 0.000 0.814 5 L CB 1.551 43.775 42.059 0.274 0.000 1.257 5 L HN 0.463 nan 8.230 nan 0.000 0.424 6 V N 5.757 125.759 119.914 0.147 0.000 2.709 6 V HA 0.480 4.600 4.120 0.000 0.000 0.308 6 V C -0.536 175.587 176.094 0.050 0.000 1.062 6 V CA -0.537 61.849 62.300 0.143 0.000 0.901 6 V CB 2.066 34.023 31.823 0.224 0.000 1.003 6 V HN 0.590 nan 8.190 nan 0.000 0.425 7 L N 5.158 126.412 121.223 0.053 0.000 2.333 7 L HA 0.571 4.911 4.340 0.000 0.000 0.280 7 L C -0.785 176.097 176.870 0.020 0.000 1.004 7 L CA -0.717 54.062 54.840 -0.101 0.000 0.820 7 L CB 1.865 43.757 42.059 -0.278 0.000 1.247 7 L HN 0.393 nan 8.230 nan 0.000 0.416 8 I N 3.597 124.192 120.570 0.041 0.000 2.308 8 I HA 0.215 4.385 4.170 0.000 0.000 0.293 8 I C 0.580 176.790 176.117 0.154 0.000 1.078 8 I CA -0.234 61.122 61.300 0.092 0.000 1.292 8 I CB 0.510 38.555 38.000 0.075 0.000 1.423 8 I HN 0.600 nan 8.210 nan 0.000 0.493 9 K N 7.752 128.226 120.400 0.124 0.000 2.118 9 K HA 0.222 4.542 4.320 0.000 0.000 0.240 9 K C -1.484 175.215 176.600 0.165 0.000 1.035 9 K CA -1.192 55.141 56.287 0.076 0.000 0.899 9 K CB 0.326 32.908 32.500 0.136 0.000 1.085 9 K HN 0.212 nan 8.250 nan 0.000 0.498 10 P HA -0.107 nan 4.420 nan 0.000 0.231 10 P C 0.156 177.608 177.300 0.252 0.000 1.168 10 P CA 0.890 64.040 63.100 0.083 0.000 0.779 10 P CB 0.110 31.672 31.700 -0.229 0.000 0.844 11 D N 0.328 120.934 120.400 0.344 0.000 2.178 11 D HA -0.147 4.493 4.640 0.000 0.000 0.201 11 D C 1.779 178.202 176.300 0.205 0.000 0.980 11 D CA 1.411 55.605 54.000 0.323 0.000 0.842 11 D CB -1.152 39.850 40.800 0.337 0.000 0.948 11 D HN 0.094 nan 8.370 nan 0.000 0.472 12 A N 0.150 123.074 122.820 0.175 0.000 1.933 12 A HA -0.077 4.243 4.320 0.000 0.000 0.218 12 A C 2.069 179.635 177.584 -0.030 0.000 1.175 12 A CA 0.999 53.055 52.037 0.032 0.000 0.628 12 A CB -1.071 17.895 19.000 -0.056 0.000 0.814 12 A HN 0.204 nan 8.150 nan 0.000 0.444 13 F N -0.206 119.787 119.950 0.071 0.000 2.186 13 F HA -0.079 4.448 4.527 0.000 0.000 0.299 13 F C 2.489 178.328 175.800 0.064 0.000 1.090 13 F CA 1.503 59.547 58.000 0.073 0.000 1.307 13 F CB -0.155 38.897 39.000 0.086 0.000 1.019 13 F HN 0.236 nan 8.300 nan 0.000 0.489 14 E N 0.704 121.055 120.200 0.253 0.000 2.072 14 E HA -0.155 4.195 4.350 0.000 0.000 0.191 14 E C 1.838 178.503 176.600 0.109 0.000 0.985 14 E CA 1.022 57.522 56.400 0.165 0.000 0.801 14 E CB -0.021 29.772 29.700 0.156 0.000 0.750 14 E HN 0.387 nan 8.360 nan 0.000 0.452 15 R N -0.239 120.314 120.500 0.089 0.000 2.334 15 R HA 0.139 4.480 4.340 0.000 0.000 0.220 15 R C 0.371 176.688 176.300 0.028 0.000 0.917 15 R CA 0.236 56.367 56.100 0.052 0.000 1.073 15 R CB 0.338 30.664 30.300 0.044 0.000 1.056 15 R HN -0.096 nan 8.270 nan 0.000 0.506 16 S N 0.717 116.432 115.700 0.026 0.000 3.706 16 S HA -0.121 4.349 4.470 0.000 0.000 0.363 16 S C 0.353 174.931 174.600 -0.036 0.000 0.999 16 S CA 0.395 58.592 58.200 -0.005 0.000 1.143 16 S CB -1.152 62.055 63.200 0.011 0.000 0.902 16 S HN 0.409 nan 8.310 nan 0.000 0.476 17 L N -0.429 120.755 121.223 -0.065 0.000 2.857 17 L HA 0.168 4.508 4.340 0.000 0.000 0.249 17 L C 1.770 178.573 176.870 -0.112 0.000 1.172 17 L CA -0.094 54.707 54.840 -0.065 0.000 0.980 17 L CB 0.294 42.332 42.059 -0.035 0.000 1.299 17 L HN 0.324 nan 8.230 nan 0.000 0.535 18 V N 0.538 120.332 119.914 -0.199 0.000 2.261 18 V HA -0.300 3.820 4.120 0.000 0.000 0.246 18 V C 2.761 178.781 176.094 -0.123 0.000 1.047 18 V CA 2.165 64.310 62.300 -0.258 0.000 1.015 18 V CB -0.733 30.814 31.823 -0.460 0.000 0.642 18 V HN 0.550 nan 8.190 nan 0.000 0.446 19 A N 0.180 122.947 122.820 -0.089 0.000 1.908 19 A HA -0.295 4.025 4.320 0.000 0.000 0.218 19 A C 2.218 179.785 177.584 -0.028 0.000 1.181 19 A CA 2.216 54.227 52.037 -0.042 0.000 0.627 19 A CB -0.606 18.374 19.000 -0.033 0.000 0.818 19 A HN 0.623 nan 8.150 nan 0.000 0.445 20 E N 0.175 120.355 120.200 -0.034 0.000 2.085 20 E HA -0.176 4.174 4.350 0.000 0.000 0.194 20 E C 1.663 178.251 176.600 -0.020 0.000 0.994 20 E CA 1.721 58.107 56.400 -0.023 0.000 0.801 20 E CB -0.375 29.311 29.700 -0.023 0.000 0.743 20 E HN 0.656 nan 8.360 nan 0.000 0.453 21 I N -0.256 120.297 120.570 -0.027 0.000 2.286 21 I HA -0.218 3.952 4.170 0.000 0.000 0.245 21 I C 2.418 178.532 176.117 -0.005 0.000 1.104 21 I CA 1.055 62.344 61.300 -0.018 0.000 1.397 21 I CB -0.191 37.797 38.000 -0.020 0.000 1.072 21 I HN 0.205 nan 8.210 nan 0.000 0.417 22 M N 0.156 119.765 119.600 0.015 0.000 2.229 22 M HA -0.063 4.417 4.480 0.000 0.000 0.264 22 M C 2.339 178.661 176.300 0.037 0.000 1.063 22 M CA 1.638 56.977 55.300 0.064 0.000 1.114 22 M CB -0.713 31.945 32.600 0.097 0.000 1.387 22 M HN 0.345 nan 8.290 nan 0.000 0.420 23 G N 0.520 109.329 108.800 0.015 0.000 2.446 23 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 23 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 23 G C 1.649 176.548 174.900 -0.002 0.000 1.168 23 G CA 0.742 45.847 45.100 0.009 0.000 0.771 23 G HN 0.374 nan 8.290 nan 0.000 0.551 24 R N -0.288 120.204 120.500 -0.013 0.000 2.096 24 R HA 0.071 4.411 4.340 0.000 0.000 0.235 24 R C 2.569 178.853 176.300 -0.027 0.000 1.127 24 R CA 1.021 57.110 56.100 -0.018 0.000 0.968 24 R CB -0.288 29.998 30.300 -0.023 0.000 0.861 24 R HN 0.409 nan 8.270 nan 0.000 0.440 25 I N 0.041 120.569 120.570 -0.069 0.000 2.333 25 I HA -0.199 3.971 4.170 0.000 0.000 0.246 25 I C 2.480 178.569 176.117 -0.047 0.000 1.106 25 I CA 1.033 62.245 61.300 -0.147 0.000 1.411 25 I CB -0.239 37.486 38.000 -0.458 0.000 1.082 25 I HN 0.239 nan 8.210 nan 0.000 0.420 26 E N 1.418 121.611 120.200 -0.011 0.000 2.077 26 E HA -0.240 4.110 4.350 0.000 0.000 0.193 26 E C 2.052 178.661 176.600 0.015 0.000 0.989 26 E CA 1.151 57.574 56.400 0.039 0.000 0.800 26 E CB 0.190 29.924 29.700 0.056 0.000 0.746 26 E HN 0.191 nan 8.360 nan 0.000 0.452 27 K N 0.582 120.985 120.400 0.005 0.000 2.209 27 K HA -0.154 4.166 4.320 0.000 0.000 0.204 27 K C 1.859 178.447 176.600 -0.020 0.000 1.048 27 K CA 0.930 57.213 56.287 -0.007 0.000 0.940 27 K CB -0.119 32.377 32.500 -0.006 0.000 0.729 27 K HN 0.058 nan 8.250 nan 0.000 0.451 28 K N 0.814 121.213 120.400 -0.002 0.000 2.444 28 K HA 0.002 4.322 4.320 0.000 0.000 0.193 28 K C 0.147 176.621 176.600 -0.210 0.000 1.024 28 K CA 0.203 56.471 56.287 -0.031 0.000 1.077 28 K CB -0.049 32.522 32.500 0.117 0.000 0.833 28 K HN 0.171 nan 8.250 nan 0.000 0.517 29 N N -0.912 117.692 118.700 -0.160 0.000 2.937 29 N HA -0.171 4.569 4.740 0.000 0.000 0.248 29 N C -1.120 174.203 175.510 -0.312 0.000 1.069 29 N CA -0.102 52.815 53.050 -0.223 0.000 0.822 29 N CB -0.972 37.361 38.487 -0.257 0.000 1.122 29 N HN 0.035 nan 8.380 nan 0.000 0.554 30 F N 1.458 121.382 119.950 -0.044 0.000 2.384 30 F HA 0.389 4.916 4.527 0.000 0.000 0.338 30 F C 0.966 176.831 175.800 0.109 0.000 1.103 30 F CA -0.031 57.963 58.000 -0.010 0.000 1.157 30 F CB 0.788 39.703 39.000 -0.141 0.000 1.167 30 F HN -0.251 nan 8.300 nan 0.000 0.529 31 K N 3.693 124.315 120.400 0.368 0.000 2.182 31 K HA 0.441 4.761 4.320 0.000 0.000 0.262 31 K C -0.441 176.335 176.600 0.294 0.000 0.957 31 K CA -0.511 55.940 56.287 0.272 0.000 0.842 31 K CB 1.884 34.466 32.500 0.138 0.000 1.099 31 K HN 0.557 nan 8.250 nan 0.000 0.438 32 I N 2.689 123.353 120.570 0.156 0.000 2.533 32 I HA -0.079 4.091 4.170 0.000 0.000 0.284 32 I C 1.296 177.365 176.117 -0.079 0.000 1.109 32 I CA -0.030 61.212 61.300 -0.098 0.000 1.412 32 I CB 0.602 38.545 38.000 -0.095 0.000 1.396 32 I HN 0.276 nan 8.210 nan 0.000 0.543 33 V N 4.367 124.191 119.914 -0.151 0.000 2.922 33 V HA 0.068 4.188 4.120 0.000 0.000 0.242 33 V C 0.498 176.490 176.094 -0.171 0.000 1.094 33 V CA 0.815 63.042 62.300 -0.122 0.000 1.106 33 V CB 0.491 32.247 31.823 -0.112 0.000 0.799 33 V HN 0.895 nan 8.190 nan 0.000 0.474 34 S N -0.473 115.059 115.700 -0.279 0.000 2.547 34 S HA 0.767 5.237 4.470 0.000 0.000 0.270 34 S C -1.008 173.464 174.600 -0.214 0.000 1.150 34 S CA -0.610 57.431 58.200 -0.264 0.000 0.850 34 S CB 2.554 65.502 63.200 -0.421 0.000 1.118 34 S HN 0.190 nan 8.310 nan 0.000 0.461 35 M N 1.236 120.888 119.600 0.087 0.000 2.365 35 M HA 0.563 5.043 4.480 0.000 0.000 0.288 35 M C -2.505 173.960 176.300 0.275 0.000 1.152 35 M CA -0.274 55.153 55.300 0.212 0.000 0.948 35 M CB 1.947 34.578 32.600 0.053 0.000 1.729 35 M HN 0.856 nan 8.290 nan 0.000 0.487 36 K N 3.066 123.624 120.400 0.263 0.000 2.427 36 K HA 0.534 4.854 4.320 0.000 0.000 0.252 36 K C -1.896 174.699 176.600 -0.007 0.000 0.931 36 K CA -0.555 55.729 56.287 -0.005 0.000 0.793 36 K CB 2.699 35.043 32.500 -0.260 0.000 1.211 36 K HN 0.561 nan 8.250 nan 0.000 0.426 37 F N 2.738 122.540 119.950 -0.246 0.000 2.411 37 F HA 0.447 4.974 4.527 0.000 0.000 0.352 37 F C -1.468 174.163 175.800 -0.281 0.000 1.123 37 F CA -0.709 57.212 58.000 -0.131 0.000 1.044 37 F CB 0.637 39.611 39.000 -0.043 0.000 1.135 37 F HN 0.461 nan 8.300 nan 0.000 0.461 38 W N 5.635 126.436 121.300 -0.832 0.000 2.296 38 W HA 0.336 4.996 4.660 0.000 0.000 0.316 38 W C 1.154 177.045 176.519 -1.046 0.000 1.022 38 W CA -0.668 56.250 57.345 -0.711 0.000 1.324 38 W CB 1.272 30.523 29.460 -0.348 0.000 1.227 38 W HN 0.652 nan 8.180 nan 0.000 0.409 39 S N 1.153 116.402 115.700 -0.752 0.000 2.402 39 S HA -0.185 4.285 4.470 0.000 0.000 0.233 39 S C 0.597 175.031 174.600 -0.277 0.000 1.030 39 S CA 0.984 58.897 58.200 -0.477 0.000 1.003 39 S CB 0.072 63.201 63.200 -0.119 0.000 0.813 39 S HN 0.506 nan 8.310 nan 0.000 0.477 40 K N 0.243 120.546 120.400 -0.162 0.000 2.606 40 K HA 0.538 4.858 4.320 0.000 0.000 0.259 40 K C -1.641 174.942 176.600 -0.028 0.000 1.001 40 K CA -0.379 55.842 56.287 -0.111 0.000 0.881 40 K CB 1.539 33.992 32.500 -0.079 0.000 1.288 40 K HN 0.171 nan 8.250 nan 0.000 0.452 41 A N 4.791 127.557 122.820 -0.089 0.000 2.363 41 A HA 0.506 4.826 4.320 0.000 0.000 0.270 41 A C -2.384 175.102 177.584 -0.163 0.000 1.121 41 A CA -1.424 50.519 52.037 -0.158 0.000 0.800 41 A CB -0.006 18.774 19.000 -0.368 0.000 1.052 41 A HN 0.488 nan 8.150 nan 0.000 0.493 42 P HA 0.009 nan 4.420 nan 0.000 0.261 42 P C 0.856 178.041 177.300 -0.191 0.000 1.183 42 P CA 0.159 63.170 63.100 -0.148 0.000 0.761 42 P CB 0.406 32.020 31.700 -0.144 0.000 0.785 43 R N 4.967 125.393 120.500 -0.123 0.000 2.127 43 R HA -0.201 4.139 4.340 0.000 0.000 0.238 43 R C 1.788 178.026 176.300 -0.103 0.000 1.134 43 R CA 1.817 57.855 56.100 -0.103 0.000 0.975 43 R CB -0.329 29.933 30.300 -0.063 0.000 0.865 43 R HN 0.560 nan 8.270 nan 0.000 0.447 44 N N 0.419 119.049 118.700 -0.116 0.000 2.188 44 N HA -0.186 4.554 4.740 0.000 0.000 0.184 44 N C 1.603 176.999 175.510 -0.189 0.000 1.018 44 N CA 1.002 53.986 53.050 -0.110 0.000 0.858 44 N CB -0.248 38.179 38.487 -0.100 0.000 0.989 44 N HN 0.152 nan 8.380 nan 0.000 0.426 45 L N 1.486 122.509 121.223 -0.333 0.000 2.017 45 L HA -0.039 4.301 4.340 0.000 0.000 0.208 45 L C 2.536 179.133 176.870 -0.454 0.000 1.073 45 L CA 0.961 55.440 54.840 -0.602 0.000 0.745 45 L CB -0.884 40.552 42.059 -1.038 0.000 0.894 45 L HN 0.160 nan 8.230 nan 0.000 0.432 46 I N -0.433 119.987 120.570 -0.249 0.000 2.226 46 I HA -0.260 3.910 4.170 0.000 0.000 0.245 46 I C 2.419 178.606 176.117 0.116 0.000 1.100 46 I CA 1.233 62.526 61.300 -0.011 0.000 1.374 46 I CB -1.080 36.914 38.000 -0.010 0.000 1.057 46 I HN 0.408 nan 8.210 nan 0.000 0.413 47 E N 0.275 120.520 120.200 0.075 0.000 2.072 47 E HA -0.216 4.134 4.350 0.000 0.000 0.191 47 E C 2.202 178.928 176.600 0.210 0.000 0.985 47 E CA 0.840 57.392 56.400 0.253 0.000 0.801 47 E CB -0.121 29.722 29.700 0.238 0.000 0.750 47 E HN 0.543 nan 8.360 nan 0.000 0.452 48 Q N -0.094 119.726 119.800 0.033 0.000 2.061 48 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 48 Q C 2.175 178.164 176.000 -0.018 0.000 0.984 48 Q CA 1.728 57.512 55.803 -0.031 0.000 0.846 48 Q CB -0.270 28.378 28.738 -0.149 0.000 0.902 48 Q HN 0.389 nan 8.270 nan 0.000 0.421 49 H N -0.610 118.372 119.070 -0.146 0.000 2.319 49 H HA -0.171 4.386 4.556 0.000 0.000 0.297 49 H C 0.432 175.649 175.328 -0.186 0.000 1.097 49 H CA 1.750 57.684 56.048 -0.190 0.000 1.285 49 H CB -0.034 29.616 29.762 -0.188 0.000 1.368 49 H HN 0.242 nan 8.280 nan 0.000 0.495 50 Y N 0.882 121.315 120.300 0.222 0.000 2.746 50 Y HA 0.098 4.649 4.550 0.000 0.000 0.312 50 Y C 1.694 177.828 175.900 0.390 0.000 1.117 50 Y CA -0.349 57.964 58.100 0.355 0.000 1.324 50 Y CB 0.182 38.898 38.460 0.427 0.000 1.173 50 Y HN 0.338 nan 8.280 nan 0.000 0.529 51 K N -0.174 120.382 120.400 0.260 0.000 2.211 51 K HA -0.218 4.102 4.320 0.000 0.000 0.204 51 K C 0.813 177.420 176.600 0.011 0.000 1.047 51 K CA 1.983 58.342 56.287 0.120 0.000 0.935 51 K CB -0.098 32.414 32.500 0.021 0.000 0.728 51 K HN 0.400 nan 8.250 nan 0.000 0.452 52 E N 0.256 120.443 120.200 -0.022 0.000 2.427 52 E HA -0.064 4.286 4.350 0.000 0.000 0.196 52 E C 0.915 177.360 176.600 -0.259 0.000 1.028 52 E CA 0.520 56.809 56.400 -0.184 0.000 0.864 52 E CB 0.098 29.638 29.700 -0.267 0.000 0.813 52 E HN 0.523 nan 8.360 nan 0.000 0.514 53 H N -0.800 118.356 119.070 0.144 0.000 2.542 53 H HA 0.141 4.697 4.556 0.000 0.000 0.283 53 H C 1.701 176.926 175.328 -0.171 0.000 1.059 53 H CA 0.593 56.704 56.048 0.105 0.000 1.162 53 H CB 0.536 30.503 29.762 0.342 0.000 1.539 53 H HN 0.124 nan 8.280 nan 0.000 0.543 54 S N 0.383 115.833 115.700 -0.417 0.000 2.507 54 S HA -0.087 4.383 4.470 0.000 0.000 0.235 54 S C 1.195 175.405 174.600 -0.650 0.000 0.988 54 S CA 0.692 58.175 58.200 -1.195 0.000 0.944 54 S CB -0.067 62.567 63.200 -0.944 0.000 0.762 54 S HN 0.421 nan 8.310 nan 0.000 0.526 55 E N 0.577 120.573 120.200 -0.340 0.000 2.501 55 E HA 0.183 4.533 4.350 0.000 0.000 0.200 55 E C -0.243 176.253 176.600 -0.173 0.000 1.016 55 E CA -0.202 56.069 56.400 -0.216 0.000 0.921 55 E CB 0.302 29.915 29.700 -0.145 0.000 1.034 55 E HN 0.505 nan 8.360 nan 0.000 0.468 56 Q N 0.159 119.814 119.800 -0.243 0.000 2.235 56 Q HA 0.168 4.508 4.340 0.000 0.000 0.256 56 Q C 1.192 177.014 176.000 -0.298 0.000 0.951 56 Q CA -0.144 55.468 55.803 -0.318 0.000 0.890 56 Q CB 1.830 30.147 28.738 -0.703 0.000 1.279 56 Q HN 0.106 nan 8.270 nan 0.000 0.444 57 S N 1.202 116.811 115.700 -0.151 0.000 2.374 57 S HA -0.259 4.211 4.470 0.000 0.000 0.227 57 S C 1.687 176.282 174.600 -0.008 0.000 1.037 57 S CA 2.124 60.304 58.200 -0.032 0.000 1.024 57 S CB -0.780 62.451 63.200 0.051 0.000 0.861 57 S HN 0.738 nan 8.310 nan 0.000 0.456 58 Y N -0.165 120.176 120.300 0.070 0.000 2.561 58 Y HA 0.320 4.870 4.550 0.000 0.000 0.291 58 Y C 1.906 177.833 175.900 0.045 0.000 1.141 58 Y CA -0.535 57.582 58.100 0.029 0.000 1.303 58 Y CB -0.945 37.502 38.460 -0.023 0.000 1.015 58 Y HN 0.196 nan 8.280 nan 0.000 0.547 59 F N 2.455 122.227 119.950 -0.297 0.000 2.120 59 F HA -0.279 4.248 4.527 0.000 0.000 0.300 59 F C 1.810 177.595 175.800 -0.025 0.000 1.095 59 F CA 2.075 59.976 58.000 -0.165 0.000 1.249 59 F CB -0.329 38.553 39.000 -0.197 0.000 0.995 59 F HN 0.070 nan 8.300 nan 0.000 0.480 60 N N 0.407 119.136 118.700 0.048 0.000 2.270 60 N HA -0.151 4.589 4.740 0.000 0.000 0.181 60 N C 1.402 176.878 175.510 -0.056 0.000 1.016 60 N CA 1.457 54.495 53.050 -0.018 0.000 0.870 60 N CB -0.530 37.998 38.487 0.068 0.000 0.979 60 N HN 0.431 nan 8.380 nan 0.000 0.431 61 D N 0.947 121.342 120.400 -0.008 0.000 2.123 61 D HA -0.092 4.548 4.640 0.000 0.000 0.200 61 D C 2.096 178.403 176.300 0.010 0.000 0.976 61 D CA 0.255 54.261 54.000 0.011 0.000 0.831 61 D CB -0.203 40.615 40.800 0.030 0.000 0.974 61 D HN 0.094 nan 8.370 nan 0.000 0.469 62 L N 1.444 122.649 121.223 -0.030 0.000 1.971 62 L HA -0.210 4.130 4.340 0.000 0.000 0.215 62 L C 2.347 179.162 176.870 -0.092 0.000 1.072 62 L CA 1.741 56.540 54.840 -0.068 0.000 0.758 62 L CB -1.013 40.921 42.059 -0.209 0.000 0.889 62 L HN 0.057 nan 8.230 nan 0.000 0.433 63 C N -0.132 119.010 119.300 -0.263 0.000 2.413 63 C HA -0.159 4.301 4.460 0.000 0.000 0.276 63 C C 2.402 177.330 174.990 -0.103 0.000 1.248 63 C CA 0.773 59.657 59.018 -0.223 0.000 1.742 63 C CB -1.256 26.274 27.740 -0.349 0.000 2.017 63 C HN 0.614 nan 8.230 nan 0.000 0.481 64 D N 0.004 120.370 120.400 -0.057 0.000 2.092 64 D HA -0.150 4.490 4.640 0.000 0.000 0.193 64 D C 1.765 178.084 176.300 0.033 0.000 0.994 64 D CA 1.233 55.227 54.000 -0.009 0.000 0.828 64 D CB -0.641 40.168 40.800 0.015 0.000 0.963 64 D HN 0.585 nan 8.370 nan 0.000 0.450 65 F N 1.035 120.944 119.950 -0.068 0.000 2.065 65 F HA -0.276 4.251 4.527 0.000 0.000 0.298 65 F C 2.239 178.015 175.800 -0.041 0.000 1.112 65 F CA 1.332 59.303 58.000 -0.050 0.000 1.212 65 F CB -0.061 38.904 39.000 -0.058 0.000 0.975 65 F HN -0.169 nan 8.300 nan 0.000 0.476 66 M N -0.098 119.291 119.600 -0.350 0.000 2.346 66 M HA -0.127 4.353 4.480 0.000 0.000 0.263 66 M C 1.852 177.966 176.300 -0.310 0.000 1.064 66 M CA 0.861 55.904 55.300 -0.429 0.000 1.083 66 M CB -1.052 31.461 32.600 -0.145 0.000 1.399 66 M HN 0.191 nan 8.290 nan 0.000 0.435 67 V N -0.269 119.519 119.914 -0.210 0.000 3.660 67 V HA -0.018 4.102 4.120 0.000 0.000 0.276 67 V C 2.050 178.062 176.094 -0.137 0.000 1.317 67 V CA 1.033 63.240 62.300 -0.156 0.000 1.097 67 V CB -0.014 31.746 31.823 -0.106 0.000 0.863 67 V HN 0.538 nan 8.190 nan 0.000 0.438 68 S N -0.337 115.279 115.700 -0.139 0.000 2.515 68 S HA 0.255 4.725 4.470 0.000 0.000 0.231 68 S C 0.866 175.414 174.600 -0.087 0.000 0.987 68 S CA 0.699 58.855 58.200 -0.073 0.000 0.936 68 S CB 0.194 63.396 63.200 0.004 0.000 0.766 68 S HN 0.607 nan 8.310 nan 0.000 0.528 69 G N 0.289 108.994 108.800 -0.158 0.000 2.663 69 G HA2 0.588 4.548 3.960 0.000 0.000 0.299 69 G HA3 0.588 4.548 3.960 0.000 0.000 0.299 69 G C -3.547 171.168 174.900 -0.308 0.000 1.372 69 G CA -1.442 43.553 45.100 -0.174 0.000 0.781 69 G HN 0.067 nan 8.290 nan 0.000 0.491 70 P HA 0.468 nan 4.420 nan 0.000 0.270 70 P C -0.297 176.561 177.300 -0.737 0.000 1.223 70 P CA -0.094 62.525 63.100 -0.802 0.000 0.785 70 P CB 0.754 31.710 31.700 -1.239 0.000 0.923 71 I N -2.609 117.678 120.570 -0.471 0.000 2.994 71 I HA 0.616 4.786 4.170 0.000 0.000 0.306 71 I C -1.344 174.855 176.117 0.137 0.000 1.195 71 I CA -1.273 59.994 61.300 -0.055 0.000 1.001 71 I CB 2.303 40.202 38.000 -0.168 0.000 1.244 71 I HN 0.075 nan 8.210 nan 0.000 0.437 72 I N 2.993 123.728 120.570 0.276 0.000 2.436 72 I HA 0.383 4.553 4.170 0.000 0.000 0.289 72 I C -0.245 175.914 176.117 0.071 0.000 1.010 72 I CA -0.515 60.955 61.300 0.284 0.000 1.098 72 I CB 2.299 40.517 38.000 0.364 0.000 1.266 72 I HN 0.790 nan 8.210 nan 0.000 0.434 73 S N 7.203 122.952 115.700 0.082 0.000 2.489 73 S HA 0.815 5.285 4.470 0.000 0.000 0.291 73 S C -0.700 174.028 174.600 0.215 0.000 1.151 73 S CA -0.618 57.547 58.200 -0.058 0.000 1.082 73 S CB 1.489 64.497 63.200 -0.320 0.000 1.019 73 S HN 0.471 nan 8.310 nan 0.000 0.492 74 I N 2.179 122.810 120.570 0.102 0.000 2.619 74 I HA 0.358 4.528 4.170 0.000 0.000 0.292 74 I C -1.131 174.878 176.117 -0.180 0.000 1.100 74 I CA -1.180 60.070 61.300 -0.083 0.000 1.043 74 I CB 2.477 40.279 38.000 -0.330 0.000 1.239 74 I HN 0.419 nan 8.210 nan 0.000 0.420 75 V N 6.066 125.756 119.914 -0.373 0.000 2.350 75 V HA 0.336 4.456 4.120 0.000 0.000 0.276 75 V C -0.714 175.191 176.094 -0.314 0.000 1.028 75 V CA -0.461 61.654 62.300 -0.309 0.000 0.860 75 V CB 0.608 32.178 31.823 -0.421 0.000 0.990 75 V HN 0.441 nan 8.190 nan 0.000 0.453 76 Y N 2.791 123.061 120.300 -0.050 0.000 2.387 76 Y HA 0.559 5.109 4.550 0.000 0.000 0.330 76 Y C 0.440 176.353 175.900 0.022 0.000 1.133 76 Y CA -0.376 57.715 58.100 -0.015 0.000 1.152 76 Y CB 1.766 40.185 38.460 -0.068 0.000 1.215 76 Y HN 0.607 nan 8.280 nan 0.000 0.466 77 E N 1.402 121.785 120.200 0.305 0.000 2.248 77 E HA 0.706 5.056 4.350 0.000 0.000 0.267 77 E C -0.941 175.880 176.600 0.369 0.000 0.877 77 E CA -0.671 55.874 56.400 0.242 0.000 0.759 77 E CB 1.921 31.700 29.700 0.131 0.000 1.182 77 E HN 0.866 nan 8.360 nan 0.000 0.418 78 G N 1.381 110.390 108.800 0.349 0.000 2.338 78 G HA2 0.122 4.082 3.960 0.000 0.000 0.295 78 G HA3 0.122 4.082 3.960 0.000 0.000 0.295 78 G C -0.999 174.051 174.900 0.250 0.000 1.461 78 G CA -0.810 44.456 45.100 0.276 0.000 0.817 78 G HN 0.385 nan 8.290 nan 0.000 0.556 79 T N 1.271 115.881 114.554 0.093 0.000 2.866 79 T HA 0.285 4.636 4.350 0.000 0.000 0.293 79 T C 0.732 175.541 174.700 0.182 0.000 1.005 79 T CA 1.868 64.021 62.100 0.088 0.000 1.162 79 T CB 0.444 69.317 68.868 0.009 0.000 0.968 79 T HN 1.096 nan 8.240 nan 0.000 0.530 80 D N 1.485 121.970 120.400 0.142 0.000 2.751 80 D HA -0.252 4.388 4.640 0.000 0.000 0.233 80 D C 1.162 177.563 176.300 0.168 0.000 1.149 80 D CA 0.804 54.881 54.000 0.129 0.000 0.682 80 D CB -1.061 39.802 40.800 0.104 0.000 1.068 80 D HN 0.707 nan 8.370 nan 0.000 0.429 81 A N -0.245 122.691 122.820 0.193 0.000 1.908 81 A HA -0.142 4.178 4.320 0.000 0.000 0.218 81 A C 2.490 179.982 177.584 -0.154 0.000 1.181 81 A CA 1.534 53.583 52.037 0.019 0.000 0.627 81 A CB -0.403 18.624 19.000 0.045 0.000 0.818 81 A HN 0.533 nan 8.150 nan 0.000 0.445 82 I N -0.940 119.602 120.570 -0.047 0.000 2.142 82 I HA -0.229 3.941 4.170 0.000 0.000 0.240 82 I C 2.881 178.962 176.117 -0.060 0.000 1.078 82 I CA 1.677 62.945 61.300 -0.053 0.000 1.343 82 I CB -0.297 37.698 38.000 -0.007 0.000 1.046 82 I HN 0.414 nan 8.210 nan 0.000 0.405 83 S N 0.424 116.111 115.700 -0.022 0.000 2.368 83 S HA -0.153 4.317 4.470 0.000 0.000 0.224 83 S C 2.122 176.708 174.600 -0.024 0.000 1.029 83 S CA 1.209 59.401 58.200 -0.013 0.000 0.988 83 S CB -0.059 63.149 63.200 0.013 0.000 0.838 83 S HN 0.223 nan 8.310 nan 0.000 0.462 84 K N 0.860 121.254 120.400 -0.011 0.000 2.025 84 K HA 0.100 4.420 4.320 0.000 0.000 0.207 84 K C 2.034 178.576 176.600 -0.097 0.000 1.049 84 K CA 1.110 57.408 56.287 0.019 0.000 0.933 84 K CB -0.582 32.053 32.500 0.226 0.000 0.714 84 K HN 0.469 nan 8.250 nan 0.000 0.438 85 I N 0.852 121.246 120.570 -0.294 0.000 2.614 85 I HA -0.190 3.980 4.170 0.000 0.000 0.258 85 I C 2.569 178.576 176.117 -0.183 0.000 1.189 85 I CA 0.569 61.665 61.300 -0.340 0.000 1.462 85 I CB -0.058 37.629 38.000 -0.521 0.000 1.092 85 I HN 0.113 nan 8.210 nan 0.000 0.442 86 R N 0.907 121.328 120.500 -0.133 0.000 2.066 86 R HA -0.070 4.270 4.340 0.000 0.000 0.232 86 R C 2.350 178.616 176.300 -0.057 0.000 1.131 86 R CA 1.262 57.310 56.100 -0.088 0.000 0.955 86 R CB -0.287 29.976 30.300 -0.062 0.000 0.851 86 R HN 0.334 nan 8.270 nan 0.000 0.432 87 R N 0.329 120.805 120.500 -0.041 0.000 2.120 87 R HA -0.132 4.208 4.340 0.000 0.000 0.234 87 R C 2.224 178.509 176.300 -0.024 0.000 1.123 87 R CA 0.930 57.018 56.100 -0.021 0.000 0.975 87 R CB -0.344 29.953 30.300 -0.005 0.000 0.866 87 R HN 0.060 nan 8.270 nan 0.000 0.446 88 L N 1.265 122.465 121.223 -0.039 0.000 2.093 88 L HA -0.171 4.169 4.340 0.000 0.000 0.208 88 L C 2.441 179.285 176.870 -0.043 0.000 1.085 88 L CA 1.712 56.528 54.840 -0.039 0.000 0.755 88 L CB -0.571 41.452 42.059 -0.060 0.000 0.904 88 L HN 0.179 nan 8.230 nan 0.000 0.435 89 Q N -0.630 119.137 119.800 -0.054 0.000 2.050 89 Q HA -0.009 4.332 4.340 0.000 0.000 0.202 89 Q C 1.382 177.369 176.000 -0.022 0.000 0.980 89 Q CA 1.257 57.037 55.803 -0.040 0.000 0.840 89 Q CB -0.239 28.468 28.738 -0.050 0.000 0.898 89 Q HN 0.578 nan 8.270 nan 0.000 0.424 90 G N 1.069 109.857 108.800 -0.021 0.000 2.574 90 G HA2 -0.398 3.562 3.960 0.000 0.000 0.282 90 G HA3 -0.398 3.562 3.960 0.000 0.000 0.282 90 G C -0.313 174.583 174.900 -0.007 0.000 1.257 90 G CA 0.338 45.431 45.100 -0.012 0.000 0.956 90 G HN 0.828 nan 8.290 nan 0.000 0.560 91 N N -1.853 116.843 118.700 -0.006 0.000 2.732 91 N HA 0.541 5.281 4.740 0.000 0.000 0.259 91 N C 1.001 176.505 175.510 -0.010 0.000 1.402 91 N CA -0.256 52.790 53.050 -0.007 0.000 0.829 91 N CB 0.673 39.157 38.487 -0.006 0.000 1.495 91 N HN 1.349 nan 8.380 nan 0.000 0.511 92 I N -2.198 118.364 120.570 -0.014 0.000 3.241 92 I HA 0.062 4.232 4.170 0.000 0.000 0.280 92 I C 0.236 176.344 176.117 -0.014 0.000 1.320 92 I CA 0.834 62.124 61.300 -0.016 0.000 1.413 92 I CB -0.395 37.591 38.000 -0.024 0.000 1.060 92 I HN 0.414 nan 8.210 nan 0.000 0.500 93 L N 0.862 122.078 121.223 -0.012 0.000 2.513 93 L HA 0.161 4.501 4.340 0.000 0.000 0.222 93 L C 1.062 177.927 176.870 -0.007 0.000 1.096 93 L CA 0.440 55.274 54.840 -0.010 0.000 0.857 93 L CB -0.001 42.053 42.059 -0.009 0.000 1.026 93 L HN 0.406 nan 8.230 nan 0.000 0.469 94 T N -1.168 113.381 114.554 -0.007 0.000 2.842 94 T HA 0.480 4.830 4.350 0.000 0.000 0.308 94 T C -2.719 171.977 174.700 -0.006 0.000 1.041 94 T CA -2.160 59.936 62.100 -0.005 0.000 0.964 94 T CB 1.684 70.549 68.868 -0.004 0.000 0.972 94 T HN -0.245 nan 8.240 nan 0.000 0.460 95 P HA 0.481 nan 4.420 nan 0.000 0.272 95 P C 1.194 178.491 177.300 -0.005 0.000 1.223 95 P CA 0.793 63.890 63.100 -0.005 0.000 0.784 95 P CB 0.631 32.328 31.700 -0.005 0.000 0.923 96 G N 0.071 108.868 108.800 -0.005 0.000 2.279 96 G HA2 -0.205 3.756 3.960 0.000 0.000 0.223 96 G HA3 -0.205 3.756 3.960 0.000 0.000 0.223 96 G C 0.424 175.320 174.900 -0.006 0.000 1.015 96 G CA 0.346 45.443 45.100 -0.005 0.000 0.621 96 G HN 0.862 nan 8.290 nan 0.000 0.506 97 T N -0.971 113.579 114.554 -0.007 0.000 2.862 97 T HA 0.732 5.082 4.350 0.000 0.000 0.276 97 T C 1.713 176.407 174.700 -0.010 0.000 0.974 97 T CA -0.088 62.007 62.100 -0.010 0.000 0.966 97 T CB 1.535 70.397 68.868 -0.010 0.000 1.072 97 T HN 0.256 nan 8.240 nan 0.000 0.538 98 I N 0.218 120.780 120.570 -0.013 0.000 2.252 98 I HA -0.081 4.089 4.170 0.000 0.000 0.245 98 I C 3.109 179.223 176.117 -0.005 0.000 1.102 98 I CA 1.123 62.416 61.300 -0.011 0.000 1.385 98 I CB -0.293 37.698 38.000 -0.015 0.000 1.064 98 I HN 0.642 nan 8.210 nan 0.000 0.414 99 R N 0.558 121.056 120.500 -0.004 0.000 2.090 99 R HA -0.039 4.301 4.340 0.000 0.000 0.228 99 R C 2.446 178.742 176.300 -0.006 0.000 1.110 99 R CA 1.184 57.283 56.100 -0.002 0.000 0.973 99 R CB -0.637 29.662 30.300 -0.001 0.000 0.869 99 R HN 0.425 nan 8.270 nan 0.000 0.440 100 G N 1.449 110.244 108.800 -0.007 0.000 2.491 100 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 100 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 100 G C 0.842 175.738 174.900 -0.007 0.000 1.180 100 G CA 1.280 46.376 45.100 -0.008 0.000 0.774 100 G HN 0.227 nan 8.290 nan 0.000 0.562 101 D N -0.071 120.325 120.400 -0.007 0.000 2.194 101 D HA 0.051 4.691 4.640 0.000 0.000 0.204 101 D C 2.401 178.697 176.300 -0.005 0.000 0.964 101 D CA 0.622 54.618 54.000 -0.006 0.000 0.846 101 D CB 0.099 40.895 40.800 -0.006 0.000 0.962 101 D HN 0.378 nan 8.370 nan 0.000 0.490 102 L N -0.854 120.366 121.223 -0.004 0.000 2.781 102 L HA 0.412 4.752 4.340 0.000 0.000 0.245 102 L C 0.647 177.516 176.870 -0.001 0.000 1.118 102 L CA -0.194 54.645 54.840 -0.002 0.000 0.918 102 L CB 0.608 42.667 42.059 -0.001 0.000 1.246 102 L HN -0.171 nan 8.230 nan 0.000 0.526 103 A N 0.030 122.848 122.820 -0.004 0.000 2.356 103 A HA 0.617 4.937 4.320 0.000 0.000 0.323 103 A C -0.183 177.390 177.584 -0.018 0.000 1.119 103 A CA -0.282 51.751 52.037 -0.008 0.000 0.790 103 A CB 1.200 20.198 19.000 -0.005 0.000 1.273 103 A HN 0.065 nan 8.150 nan 0.000 0.452 104 N N -0.229 118.455 118.700 -0.028 0.000 2.240 104 N HA 0.170 4.910 4.740 0.000 0.000 0.240 104 N C -1.382 174.098 175.510 -0.049 0.000 1.277 104 N CA 0.008 53.038 53.050 -0.033 0.000 0.873 104 N CB 0.486 38.956 38.487 -0.027 0.000 1.222 104 N HN 0.741 nan 8.380 nan 0.000 0.507 105 D N -0.788 119.574 120.400 -0.065 0.000 2.780 105 D HA 0.222 4.862 4.640 0.000 0.000 0.242 105 D C 0.894 177.129 176.300 -0.107 0.000 1.135 105 D CA -0.607 53.336 54.000 -0.094 0.000 0.859 105 D CB 1.491 42.213 40.800 -0.129 0.000 1.530 105 D HN -0.020 nan 8.370 nan 0.000 0.493 106 I N 2.612 123.111 120.570 -0.118 0.000 2.423 106 I HA 0.032 4.202 4.170 0.000 0.000 0.254 106 I C 1.446 177.452 176.117 -0.184 0.000 1.151 106 I CA 2.006 63.224 61.300 -0.137 0.000 1.421 106 I CB 0.202 38.115 38.000 -0.144 0.000 1.079 106 I HN 0.555 nan 8.210 nan 0.000 0.431 107 G N -1.215 107.453 108.800 -0.219 0.000 2.780 107 G HA2 0.033 3.993 3.960 0.000 0.000 0.198 107 G HA3 0.033 3.993 3.960 0.000 0.000 0.198 107 G C 0.575 175.271 174.900 -0.340 0.000 1.067 107 G CA -0.219 44.715 45.100 -0.277 0.000 0.765 107 G HN 0.335 nan 8.290 nan 0.000 0.581 108 E N 1.910 121.877 120.200 -0.387 0.000 2.028 108 E HA 0.166 4.516 4.350 0.000 0.000 0.275 108 E C 0.084 176.616 176.600 -0.112 0.000 1.171 108 E CA -0.338 55.807 56.400 -0.426 0.000 1.186 108 E CB -0.051 29.396 29.700 -0.422 0.000 1.256 108 E HN 0.481 nan 8.360 nan 0.000 0.474 109 N N 3.256 121.955 118.700 -0.001 0.000 2.351 109 N HA 0.117 4.857 4.740 0.000 0.000 0.254 109 N C 0.565 176.131 175.510 0.093 0.000 1.241 109 N CA -0.255 52.816 53.050 0.034 0.000 0.883 109 N CB 0.024 38.517 38.487 0.010 0.000 1.202 109 N HN 0.427 nan 8.380 nan 0.000 0.512 110 L N -1.873 119.441 121.223 0.152 0.000 4.081 110 L HA -0.275 4.065 4.340 0.000 0.000 0.374 110 L C 0.071 177.016 176.870 0.126 0.000 0.713 110 L CA 1.722 56.642 54.840 0.133 0.000 2.809 110 L CB -1.021 41.080 42.059 0.069 0.000 0.820 110 L HN 0.472 nan 8.230 nan 0.000 0.697 111 I N -1.359 119.287 120.570 0.126 0.000 2.722 111 I HA 0.472 4.642 4.170 0.000 0.000 0.295 111 I C -0.750 175.472 176.117 0.176 0.000 1.161 111 I CA -0.677 60.694 61.300 0.118 0.000 1.032 111 I CB 2.059 40.094 38.000 0.059 0.000 1.244 111 I HN 0.173 nan 8.210 nan 0.000 0.421 112 H N 6.211 125.339 119.070 0.097 0.000 2.524 112 H HA 0.872 5.428 4.556 0.000 0.000 0.353 112 H C -1.489 173.898 175.328 0.098 0.000 1.136 112 H CA -0.292 55.839 56.048 0.137 0.000 1.193 112 H CB 1.936 31.828 29.762 0.216 0.000 1.558 112 H HN 0.729 nan 8.280 nan 0.000 0.515 113 A N 3.301 125.651 122.820 -0.782 0.000 2.427 113 A HA 0.473 4.793 4.320 0.000 0.000 0.298 113 A C -0.605 176.615 177.584 -0.607 0.000 1.036 113 A CA -0.748 50.970 52.037 -0.532 0.000 0.701 113 A CB 1.208 20.072 19.000 -0.227 0.000 1.250 113 A HN 0.786 nan 8.150 nan 0.000 0.412 114 S N 1.005 116.562 115.700 -0.238 0.000 2.554 114 S HA 0.134 4.604 4.470 0.000 0.000 0.290 114 S C 0.553 175.128 174.600 -0.042 0.000 1.309 114 S CA 0.902 59.092 58.200 -0.018 0.000 1.047 114 S CB 0.388 63.637 63.200 0.082 0.000 0.828 114 S HN 0.818 nan 8.310 nan 0.000 0.509 115 D N -1.199 119.211 120.400 0.017 0.000 2.395 115 D HA 0.192 4.832 4.640 0.000 0.000 0.213 115 D C 0.281 176.594 176.300 0.022 0.000 1.110 115 D CA -0.190 53.819 54.000 0.015 0.000 0.835 115 D CB 0.019 40.844 40.800 0.042 0.000 0.965 115 D HN 0.424 nan 8.370 nan 0.000 0.505 116 S N -1.526 114.190 115.700 0.028 0.000 2.636 116 S HA 0.216 4.686 4.470 0.000 0.000 0.266 116 S C 0.526 175.145 174.600 0.031 0.000 1.147 116 S CA -0.903 57.313 58.200 0.026 0.000 0.815 116 S CB 1.223 64.439 63.200 0.026 0.000 1.119 116 S HN -0.108 nan 8.310 nan 0.000 0.470 117 E N 1.069 121.286 120.200 0.028 0.000 2.058 117 E HA -0.197 4.153 4.350 0.000 0.000 0.194 117 E C 0.809 177.431 176.600 0.036 0.000 0.997 117 E CA 1.745 58.164 56.400 0.032 0.000 0.801 117 E CB -0.391 29.326 29.700 0.028 0.000 0.746 117 E HN 0.652 nan 8.360 nan 0.000 0.450 118 D N 1.169 121.587 120.400 0.031 0.000 2.092 118 D HA -0.130 4.510 4.640 0.000 0.000 0.193 118 D C 2.329 178.650 176.300 0.036 0.000 0.994 118 D CA 1.912 55.929 54.000 0.029 0.000 0.828 118 D CB -0.278 40.533 40.800 0.020 0.000 0.963 118 D HN 0.167 nan 8.370 nan 0.000 0.450 119 S N 1.238 116.961 115.700 0.038 0.000 2.399 119 S HA -0.076 4.394 4.470 0.000 0.000 0.231 119 S C 2.187 176.835 174.600 0.079 0.000 1.022 119 S CA 1.130 59.358 58.200 0.047 0.000 0.983 119 S CB -0.280 62.953 63.200 0.054 0.000 0.803 119 S HN 0.304 nan 8.310 nan 0.000 0.480 120 A N 1.921 124.789 122.820 0.080 0.000 1.855 120 A HA 0.066 4.386 4.320 0.000 0.000 0.215 120 A C 2.434 180.082 177.584 0.107 0.000 1.191 120 A CA 1.594 53.691 52.037 0.100 0.000 0.613 120 A CB -1.233 17.810 19.000 0.071 0.000 0.829 120 A HN 0.407 nan 8.150 nan 0.000 0.442 121 V N 0.730 120.690 119.914 0.078 0.000 2.324 121 V HA -0.284 3.836 4.120 0.000 0.000 0.250 121 V C 2.410 178.555 176.094 0.085 0.000 1.060 121 V CA 2.562 64.907 62.300 0.074 0.000 1.042 121 V CB -0.834 31.021 31.823 0.052 0.000 0.650 121 V HN 0.642 nan 8.190 nan 0.000 0.450 122 D N 0.007 120.450 120.400 0.072 0.000 2.084 122 D HA -0.158 4.482 4.640 0.000 0.000 0.196 122 D C 2.229 178.587 176.300 0.095 0.000 0.985 122 D CA 1.542 55.577 54.000 0.058 0.000 0.826 122 D CB -0.124 40.691 40.800 0.025 0.000 0.978 122 D HN 0.560 nan 8.370 nan 0.000 0.456 123 E N -0.289 119.996 120.200 0.141 0.000 2.153 123 E HA -0.110 4.240 4.350 0.000 0.000 0.194 123 E C 2.351 179.203 176.600 0.421 0.000 0.988 123 E CA 0.404 56.972 56.400 0.281 0.000 0.811 123 E CB 0.048 29.939 29.700 0.319 0.000 0.746 123 E HN 0.403 nan 8.360 nan 0.000 0.466 124 I N 1.193 121.951 120.570 0.313 0.000 2.252 124 I HA -0.265 3.905 4.170 0.000 0.000 0.245 124 I C 2.554 178.883 176.117 0.354 0.000 1.102 124 I CA 1.253 62.768 61.300 0.358 0.000 1.385 124 I CB -0.271 37.854 38.000 0.208 0.000 1.064 124 I HN 0.135 nan 8.210 nan 0.000 0.414 125 S N 1.104 116.930 115.700 0.211 0.000 2.383 125 S HA -0.118 4.352 4.470 0.000 0.000 0.227 125 S C 1.994 176.650 174.600 0.094 0.000 1.026 125 S CA 0.829 59.118 58.200 0.148 0.000 0.981 125 S CB -0.849 62.400 63.200 0.081 0.000 0.818 125 S HN 0.375 nan 8.310 nan 0.000 0.472 126 I N -0.187 120.402 120.570 0.032 0.000 2.163 126 I HA -0.188 3.982 4.170 0.000 0.000 0.243 126 I C 2.325 178.251 176.117 -0.318 0.000 1.085 126 I CA 1.729 62.906 61.300 -0.206 0.000 1.347 126 I CB -0.353 37.437 38.000 -0.350 0.000 1.044 126 I HN 0.360 nan 8.210 nan 0.000 0.408 127 W N -0.723 120.589 121.300 0.019 0.000 2.704 127 W HA 0.119 4.779 4.660 0.000 0.000 0.266 127 W C 0.561 176.846 176.519 -0.389 0.000 1.266 127 W CA -0.163 57.083 57.345 -0.164 0.000 1.377 127 W CB 0.108 29.474 29.460 -0.155 0.000 1.082 127 W HN -0.144 nan 8.180 nan 0.000 0.608 128 F N 1.137 121.267 119.950 0.300 0.000 2.523 128 F HA 0.303 4.830 4.527 0.000 0.000 0.322 128 F C -1.603 174.270 175.800 0.122 0.000 1.361 128 F CA -2.185 55.935 58.000 0.201 0.000 1.151 128 F CB 0.533 39.636 39.000 0.172 0.000 1.391 128 F HN -0.278 nan 8.300 nan 0.000 0.566 129 P HA -0.214 nan 4.420 nan 0.000 0.218 129 P C 1.138 178.505 177.300 0.112 0.000 1.149 129 P CA 1.356 64.523 63.100 0.110 0.000 0.817 129 P CB 0.140 31.872 31.700 0.052 0.000 0.785 130 E N 0.457 120.733 120.200 0.127 0.000 2.526 130 E HA -0.078 4.272 4.350 0.000 0.000 0.206 130 E C -0.156 176.508 176.600 0.107 0.000 1.139 130 E CA 0.626 57.089 56.400 0.105 0.000 0.913 130 E CB -1.486 28.279 29.700 0.108 0.000 0.868 130 E HN 0.115 nan 8.360 nan 0.000 0.564 131 T N 0.000 114.627 114.554 0.121 0.000 3.816 131 T HA 0.000 4.350 4.350 0.000 0.000 0.228 131 T CA 0.000 62.160 62.100 0.100 0.000 1.349 131 T CB 0.000 68.907 68.868 0.065 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658