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 3evw_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG 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 0.000 174.928 174.900 0.047 0.000 0.946 0 G CA 0.000 45.120 45.100 0.033 0.000 0.502 1 L N 0.660 121.912 121.223 0.048 0.000 2.543 1 L HA 0.179 4.519 4.340 0.000 0.000 0.285 1 L C 0.590 177.500 176.870 0.066 0.000 1.236 1 L CA 0.618 55.497 54.840 0.065 0.000 0.871 1 L CB 0.163 42.255 42.059 0.055 0.000 1.121 1 L HN 0.497 nan 8.230 nan 0.000 0.501 2 Q N 3.022 122.873 119.800 0.086 0.000 2.456 2 Q HA 0.552 4.892 4.340 0.000 0.000 0.283 2 Q C -1.193 174.850 176.000 0.072 0.000 1.084 2 Q CA -1.085 54.758 55.803 0.067 0.000 0.801 2 Q CB 2.944 31.718 28.738 0.059 0.000 1.434 2 Q HN 0.497 nan 8.270 nan 0.000 0.419 3 R N 0.553 121.084 120.500 0.051 0.000 2.589 3 R HA 0.649 4.989 4.340 0.000 0.000 0.293 3 R C -0.615 175.707 176.300 0.037 0.000 0.963 3 R CA -0.544 55.583 56.100 0.044 0.000 0.905 3 R CB 2.168 32.482 30.300 0.023 0.000 1.144 3 R HN 0.567 nan 8.270 nan 0.000 0.459 4 T N 1.136 115.713 114.554 0.039 0.000 2.883 4 T HA 0.504 4.854 4.350 0.000 0.000 0.296 4 T C -1.535 173.210 174.700 0.074 0.000 1.117 4 T CA -0.681 61.445 62.100 0.043 0.000 1.006 4 T CB 1.559 70.424 68.868 -0.007 0.000 1.191 4 T HN 0.375 nan 8.240 nan 0.000 0.508 5 L N 3.469 124.762 121.223 0.116 0.000 2.296 5 L HA 0.825 5.165 4.340 0.000 0.000 0.286 5 L C -1.212 175.758 176.870 0.168 0.000 1.023 5 L CA -0.332 54.602 54.840 0.156 0.000 0.812 5 L CB 1.305 43.514 42.059 0.250 0.000 1.223 5 L HN 0.443 nan 8.230 nan 0.000 0.421 6 V N 6.186 126.171 119.914 0.119 0.000 2.555 6 V HA 0.473 4.593 4.120 0.000 0.000 0.302 6 V C -0.279 175.810 176.094 -0.007 0.000 1.038 6 V CA -0.596 61.777 62.300 0.121 0.000 0.887 6 V CB 1.879 33.832 31.823 0.216 0.000 0.991 6 V HN 0.591 nan 8.190 nan 0.000 0.434 7 L N 5.325 126.536 121.223 -0.021 0.000 2.305 7 L HA 0.543 4.883 4.340 0.000 0.000 0.284 7 L C -0.689 176.164 176.870 -0.028 0.000 1.013 7 L CA -0.679 54.046 54.840 -0.192 0.000 0.819 7 L CB 1.655 43.471 42.059 -0.404 0.000 1.227 7 L HN 0.397 nan 8.230 nan 0.000 0.417 8 I N 3.627 124.201 120.570 0.007 0.000 2.337 8 I HA 0.214 4.384 4.170 0.000 0.000 0.291 8 I C 0.564 176.760 176.117 0.132 0.000 1.046 8 I CA -0.200 61.149 61.300 0.082 0.000 1.324 8 I CB 0.518 38.573 38.000 0.093 0.000 1.409 8 I HN 0.599 nan 8.210 nan 0.000 0.494 9 K N 7.609 128.084 120.400 0.126 0.000 2.117 9 K HA 0.277 4.597 4.320 0.000 0.000 0.240 9 K C -1.498 175.210 176.600 0.180 0.000 1.031 9 K CA -1.322 55.024 56.287 0.099 0.000 0.909 9 K CB 0.333 32.953 32.500 0.201 0.000 1.097 9 K HN 0.179 nan 8.250 nan 0.000 0.492 10 P HA -0.185 nan 4.420 nan 0.000 0.220 10 P C 0.392 177.842 177.300 0.251 0.000 1.148 10 P CA 1.288 64.389 63.100 0.002 0.000 0.803 10 P CB 0.069 31.522 31.700 -0.410 0.000 0.782 11 D N -0.186 120.445 120.400 0.385 0.000 2.219 11 D HA -0.117 4.523 4.640 0.000 0.000 0.205 11 D C 1.759 178.187 176.300 0.213 0.000 0.970 11 D CA 1.304 55.511 54.000 0.343 0.000 0.851 11 D CB -1.141 39.861 40.800 0.338 0.000 0.943 11 D HN 0.099 nan 8.370 nan 0.000 0.488 12 A N 0.023 122.956 122.820 0.189 0.000 1.933 12 A HA -0.067 4.253 4.320 0.000 0.000 0.218 12 A C 1.982 179.541 177.584 -0.042 0.000 1.175 12 A CA 0.928 52.985 52.037 0.034 0.000 0.628 12 A CB -0.966 18.004 19.000 -0.050 0.000 0.814 12 A HN 0.210 nan 8.150 nan 0.000 0.444 13 F N -0.402 119.591 119.950 0.071 0.000 2.187 13 F HA -0.032 4.496 4.527 0.000 0.000 0.295 13 F C 2.444 178.283 175.800 0.066 0.000 1.091 13 F CA 1.280 59.325 58.000 0.075 0.000 1.308 13 F CB -0.251 38.799 39.000 0.082 0.000 1.030 13 F HN 0.163 nan 8.300 nan 0.000 0.487 14 E N 0.842 121.194 120.200 0.254 0.000 2.097 14 E HA -0.196 4.154 4.350 0.000 0.000 0.196 14 E C 1.765 178.432 176.600 0.111 0.000 1.000 14 E CA 1.308 57.806 56.400 0.163 0.000 0.804 14 E CB -0.092 29.700 29.700 0.153 0.000 0.740 14 E HN 0.379 nan 8.360 nan 0.000 0.454 15 R N -0.507 120.047 120.500 0.091 0.000 2.393 15 R HA 0.153 4.493 4.340 0.000 0.000 0.244 15 R C 0.171 176.486 176.300 0.024 0.000 0.920 15 R CA 0.284 56.415 56.100 0.052 0.000 1.076 15 R CB 0.442 30.769 30.300 0.046 0.000 1.119 15 R HN -0.097 nan 8.270 nan 0.000 0.524 16 S N 0.877 116.588 115.700 0.018 0.000 3.608 16 S HA -0.132 4.338 4.470 0.000 0.000 0.382 16 S C 0.328 174.903 174.600 -0.042 0.000 0.945 16 S CA 0.445 58.636 58.200 -0.015 0.000 1.256 16 S CB -1.134 62.070 63.200 0.007 0.000 0.913 16 S HN 0.428 nan 8.310 nan 0.000 0.518 17 L N -0.647 120.530 121.223 -0.075 0.000 3.184 17 L HA 0.168 4.508 4.340 0.000 0.000 0.283 17 L C 1.726 178.531 176.870 -0.109 0.000 1.218 17 L CA -0.051 54.749 54.840 -0.066 0.000 1.028 17 L CB 0.383 42.422 42.059 -0.034 0.000 1.400 17 L HN 0.353 nan 8.230 nan 0.000 0.591 18 V N 0.712 120.506 119.914 -0.200 0.000 2.295 18 V HA -0.284 3.836 4.120 0.000 0.000 0.246 18 V C 2.672 178.697 176.094 -0.115 0.000 1.049 18 V CA 2.282 64.431 62.300 -0.251 0.000 1.024 18 V CB -0.504 31.044 31.823 -0.459 0.000 0.648 18 V HN 0.546 nan 8.190 nan 0.000 0.447 19 A N -0.117 122.654 122.820 -0.082 0.000 1.968 19 A HA -0.186 4.135 4.320 0.000 0.000 0.217 19 A C 2.174 179.746 177.584 -0.019 0.000 1.169 19 A CA 1.644 53.660 52.037 -0.034 0.000 0.638 19 A CB -0.434 18.550 19.000 -0.026 0.000 0.812 19 A HN 0.598 nan 8.150 nan 0.000 0.446 20 E N 0.493 120.677 120.200 -0.028 0.000 2.085 20 E HA -0.178 4.172 4.350 0.000 0.000 0.194 20 E C 1.645 178.238 176.600 -0.012 0.000 0.994 20 E CA 1.730 58.119 56.400 -0.017 0.000 0.801 20 E CB -0.365 29.324 29.700 -0.019 0.000 0.743 20 E HN 0.637 nan 8.360 nan 0.000 0.453 21 I N -0.196 120.364 120.570 -0.017 0.000 2.233 21 I HA -0.226 3.944 4.170 0.000 0.000 0.243 21 I C 2.465 178.592 176.117 0.017 0.000 1.093 21 I CA 1.135 62.432 61.300 -0.005 0.000 1.380 21 I CB -0.205 37.789 38.000 -0.009 0.000 1.067 21 I HN 0.223 nan 8.210 nan 0.000 0.413 22 M N 0.118 119.740 119.600 0.036 0.000 2.229 22 M HA -0.077 4.403 4.480 0.000 0.000 0.264 22 M C 2.294 178.630 176.300 0.061 0.000 1.063 22 M CA 1.650 57.006 55.300 0.094 0.000 1.114 22 M CB -0.706 31.961 32.600 0.111 0.000 1.387 22 M HN 0.345 nan 8.290 nan 0.000 0.420 23 G N 0.348 109.166 108.800 0.029 0.000 2.422 23 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 23 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 23 G C 1.675 176.579 174.900 0.006 0.000 1.146 23 G CA 0.537 45.648 45.100 0.018 0.000 0.769 23 G HN 0.377 nan 8.290 nan 0.000 0.547 24 R N -0.301 120.197 120.500 -0.003 0.000 2.090 24 R HA 0.150 4.490 4.340 0.000 0.000 0.228 24 R C 2.528 178.820 176.300 -0.014 0.000 1.110 24 R CA 0.759 56.854 56.100 -0.009 0.000 0.973 24 R CB -0.247 30.046 30.300 -0.011 0.000 0.869 24 R HN 0.391 nan 8.270 nan 0.000 0.440 25 I N 0.305 120.845 120.570 -0.051 0.000 2.233 25 I HA -0.223 3.947 4.170 0.000 0.000 0.243 25 I C 2.452 178.547 176.117 -0.037 0.000 1.093 25 I CA 1.184 62.416 61.300 -0.114 0.000 1.380 25 I CB -0.316 37.411 38.000 -0.455 0.000 1.067 25 I HN 0.231 nan 8.210 nan 0.000 0.413 26 E N 1.397 121.593 120.200 -0.008 0.000 2.118 26 E HA -0.244 4.106 4.350 0.000 0.000 0.195 26 E C 1.995 178.597 176.600 0.002 0.000 0.992 26 E CA 1.210 57.631 56.400 0.035 0.000 0.804 26 E CB 0.200 29.935 29.700 0.058 0.000 0.741 26 E HN 0.269 nan 8.360 nan 0.000 0.458 27 K N 0.358 120.754 120.400 -0.006 0.000 2.296 27 K HA -0.086 4.234 4.320 0.000 0.000 0.200 27 K C 1.773 178.345 176.600 -0.047 0.000 1.048 27 K CA 0.628 56.902 56.287 -0.022 0.000 0.966 27 K CB -0.011 32.480 32.500 -0.014 0.000 0.754 27 K HN 0.036 nan 8.250 nan 0.000 0.466 28 K N 1.159 121.534 120.400 -0.042 0.000 2.458 28 K HA 0.001 4.321 4.320 0.000 0.000 0.194 28 K C -0.052 176.351 176.600 -0.329 0.000 1.024 28 K CA 0.133 56.359 56.287 -0.102 0.000 1.108 28 K CB -0.128 32.396 32.500 0.040 0.000 0.846 28 K HN 0.160 nan 8.250 nan 0.000 0.518 29 N N -0.531 118.025 118.700 -0.239 0.000 2.869 29 N HA -0.163 4.577 4.740 0.000 0.000 0.249 29 N C -1.222 174.059 175.510 -0.383 0.000 1.104 29 N CA -0.133 52.749 53.050 -0.279 0.000 0.760 29 N CB -0.982 37.334 38.487 -0.285 0.000 1.108 29 N HN 0.034 nan 8.380 nan 0.000 0.555 30 F N 1.060 120.969 119.950 -0.068 0.000 2.385 30 F HA 0.436 4.963 4.527 0.000 0.000 0.336 30 F C 0.872 176.723 175.800 0.085 0.000 1.100 30 F CA -0.322 57.656 58.000 -0.036 0.000 1.116 30 F CB 0.972 39.866 39.000 -0.177 0.000 1.166 30 F HN -0.210 nan 8.300 nan 0.000 0.511 31 K N 2.875 123.475 120.400 0.333 0.000 2.156 31 K HA 0.463 4.783 4.320 0.000 0.000 0.271 31 K C -0.519 176.262 176.600 0.301 0.000 0.995 31 K CA -0.394 56.043 56.287 0.251 0.000 0.890 31 K CB 1.025 33.606 32.500 0.135 0.000 1.073 31 K HN 0.480 nan 8.250 nan 0.000 0.454 32 I N 3.251 123.937 120.570 0.193 0.000 2.452 32 I HA -0.036 4.134 4.170 0.000 0.000 0.287 32 I C 0.951 177.044 176.117 -0.039 0.000 1.079 32 I CA -0.025 61.269 61.300 -0.010 0.000 1.387 32 I CB 0.810 38.786 38.000 -0.041 0.000 1.404 32 I HN 0.336 nan 8.210 nan 0.000 0.522 33 V N 4.747 124.595 119.914 -0.110 0.000 3.085 33 V HA 0.077 4.197 4.120 0.000 0.000 0.245 33 V C 0.496 176.494 176.094 -0.159 0.000 1.114 33 V CA 0.926 63.167 62.300 -0.099 0.000 1.108 33 V CB 0.648 32.421 31.823 -0.083 0.000 0.798 33 V HN 0.912 nan 8.190 nan 0.000 0.471 34 S N -0.748 114.793 115.700 -0.265 0.000 2.587 34 S HA 0.720 5.190 4.470 0.000 0.000 0.269 34 S C -1.030 173.442 174.600 -0.214 0.000 1.154 34 S CA -0.636 57.403 58.200 -0.268 0.000 0.824 34 S CB 2.384 65.307 63.200 -0.462 0.000 1.118 34 S HN 0.157 nan 8.310 nan 0.000 0.462 35 M N 1.192 120.870 119.600 0.130 0.000 2.323 35 M HA 0.476 4.956 4.480 0.000 0.000 0.278 35 M C -2.545 173.945 176.300 0.317 0.000 1.069 35 M CA -0.219 55.246 55.300 0.275 0.000 0.950 35 M CB 1.713 34.358 32.600 0.074 0.000 1.879 35 M HN 0.866 nan 8.290 nan 0.000 0.491 36 K N 3.307 123.893 120.400 0.310 0.000 2.378 36 K HA 0.547 4.867 4.320 0.000 0.000 0.252 36 K C -1.806 174.801 176.600 0.012 0.000 0.931 36 K CA -0.578 55.715 56.287 0.011 0.000 0.794 36 K CB 2.636 34.974 32.500 -0.270 0.000 1.181 36 K HN 0.577 nan 8.250 nan 0.000 0.425 37 F N 2.850 122.659 119.950 -0.235 0.000 2.415 37 F HA 0.437 4.964 4.527 0.000 0.000 0.348 37 F C -1.402 174.210 175.800 -0.314 0.000 1.119 37 F CA -0.519 57.407 58.000 -0.123 0.000 1.069 37 F CB 0.642 39.614 39.000 -0.046 0.000 1.124 37 F HN 0.444 nan 8.300 nan 0.000 0.472 38 W N 5.309 126.110 121.300 -0.831 0.000 2.411 38 W HA 0.357 5.017 4.660 0.000 0.000 0.317 38 W C 0.949 176.837 176.519 -1.051 0.000 1.030 38 W CA -0.740 56.212 57.345 -0.654 0.000 1.239 38 W CB 1.430 30.697 29.460 -0.322 0.000 1.304 38 W HN 0.604 nan 8.180 nan 0.000 0.437 39 S N 1.159 116.521 115.700 -0.565 0.000 2.399 39 S HA -0.128 4.342 4.470 0.000 0.000 0.231 39 S C 0.606 175.046 174.600 -0.266 0.000 1.022 39 S CA 0.811 58.783 58.200 -0.379 0.000 0.983 39 S CB 0.043 63.232 63.200 -0.019 0.000 0.803 39 S HN 0.411 nan 8.310 nan 0.000 0.480 40 K N 0.815 121.127 120.400 -0.145 0.000 2.656 40 K HA 0.578 4.898 4.320 0.000 0.000 0.253 40 K C -0.981 175.599 176.600 -0.034 0.000 1.002 40 K CA -0.164 56.056 56.287 -0.112 0.000 0.880 40 K CB 1.435 33.892 32.500 -0.072 0.000 1.232 40 K HN 0.186 nan 8.250 nan 0.000 0.456 41 A N 4.813 127.576 122.820 -0.095 0.000 2.511 41 A HA 0.353 4.673 4.320 0.000 0.000 0.242 41 A C -2.229 175.268 177.584 -0.146 0.000 1.069 41 A CA -0.829 51.118 52.037 -0.150 0.000 0.763 41 A CB -0.401 18.454 19.000 -0.242 0.000 1.001 41 A HN 0.521 nan 8.150 nan 0.000 0.498 42 P HA 0.147 nan 4.420 nan 0.000 0.271 42 P C 0.738 177.924 177.300 -0.191 0.000 1.220 42 P CA -0.248 62.770 63.100 -0.137 0.000 0.768 42 P CB 0.579 32.205 31.700 -0.124 0.000 0.848 43 R N 4.409 124.833 120.500 -0.128 0.000 2.127 43 R HA -0.197 4.143 4.340 0.000 0.000 0.238 43 R C 1.851 178.075 176.300 -0.126 0.000 1.134 43 R CA 1.843 57.872 56.100 -0.117 0.000 0.975 43 R CB -0.359 29.895 30.300 -0.075 0.000 0.865 43 R HN 0.587 nan 8.270 nan 0.000 0.447 44 N N 0.235 118.855 118.700 -0.134 0.000 2.142 44 N HA -0.192 4.549 4.740 0.000 0.000 0.186 44 N C 1.620 177.006 175.510 -0.207 0.000 1.023 44 N CA 1.077 54.052 53.050 -0.126 0.000 0.852 44 N CB -0.230 38.194 38.487 -0.105 0.000 0.998 44 N HN 0.131 nan 8.380 nan 0.000 0.424 45 L N 1.429 122.437 121.223 -0.358 0.000 2.042 45 L HA -0.087 4.254 4.340 0.000 0.000 0.210 45 L C 2.515 179.077 176.870 -0.513 0.000 1.076 45 L CA 1.042 55.502 54.840 -0.634 0.000 0.749 45 L CB -0.772 40.627 42.059 -1.100 0.000 0.893 45 L HN 0.252 nan 8.230 nan 0.000 0.432 46 I N -0.599 119.787 120.570 -0.306 0.000 2.226 46 I HA -0.246 3.924 4.170 0.000 0.000 0.245 46 I C 2.443 178.582 176.117 0.037 0.000 1.100 46 I CA 1.238 62.489 61.300 -0.082 0.000 1.374 46 I CB -0.981 36.984 38.000 -0.059 0.000 1.057 46 I HN 0.410 nan 8.210 nan 0.000 0.413 47 E N 0.103 120.312 120.200 0.015 0.000 2.072 47 E HA -0.234 4.116 4.350 0.000 0.000 0.191 47 E C 2.171 178.886 176.600 0.191 0.000 0.985 47 E CA 0.858 57.363 56.400 0.175 0.000 0.801 47 E CB -0.080 29.729 29.700 0.182 0.000 0.750 47 E HN 0.515 nan 8.360 nan 0.000 0.452 48 Q N -0.106 119.712 119.800 0.031 0.000 2.002 48 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 48 Q C 2.161 178.168 176.000 0.013 0.000 0.988 48 Q CA 1.901 57.697 55.803 -0.011 0.000 0.843 48 Q CB -0.236 28.424 28.738 -0.129 0.000 0.908 48 Q HN 0.372 nan 8.270 nan 0.000 0.420 49 H N -1.050 117.937 119.070 -0.139 0.000 2.357 49 H HA -0.188 4.368 4.556 0.000 0.000 0.296 49 H C 0.352 175.571 175.328 -0.183 0.000 1.108 49 H CA 1.837 57.782 56.048 -0.171 0.000 1.273 49 H CB -0.001 29.665 29.762 -0.160 0.000 1.367 49 H HN 0.295 nan 8.280 nan 0.000 0.498 50 Y N 0.811 121.225 120.300 0.190 0.000 2.746 50 Y HA 0.095 4.645 4.550 0.000 0.000 0.312 50 Y C 1.618 177.786 175.900 0.447 0.000 1.117 50 Y CA -0.483 57.776 58.100 0.265 0.000 1.324 50 Y CB 0.253 38.825 38.460 0.186 0.000 1.173 50 Y HN 0.337 nan 8.280 nan 0.000 0.529 51 K N -0.263 120.350 120.400 0.355 0.000 2.063 51 K HA -0.239 4.081 4.320 0.000 0.000 0.208 51 K C 0.989 177.683 176.600 0.157 0.000 1.048 51 K CA 2.088 58.502 56.287 0.213 0.000 0.928 51 K CB -0.277 32.275 32.500 0.087 0.000 0.713 51 K HN 0.373 nan 8.250 nan 0.000 0.442 52 E N 0.284 120.602 120.200 0.197 0.000 2.463 52 E HA -0.115 4.235 4.350 0.000 0.000 0.201 52 E C 1.169 177.715 176.600 -0.089 0.000 1.045 52 E CA 0.680 57.094 56.400 0.025 0.000 0.872 52 E CB -0.054 29.627 29.700 -0.033 0.000 0.797 52 E HN 0.541 nan 8.360 nan 0.000 0.538 53 H N -1.126 118.020 119.070 0.128 0.000 2.652 53 H HA 0.119 4.675 4.556 0.000 0.000 0.274 53 H C 1.827 177.045 175.328 -0.184 0.000 1.021 53 H CA 0.600 56.708 56.048 0.100 0.000 1.187 53 H CB 0.646 30.614 29.762 0.343 0.000 1.505 53 H HN 0.140 nan 8.280 nan 0.000 0.530 54 S N 0.568 116.023 115.700 -0.408 0.000 2.537 54 S HA -0.104 4.366 4.470 0.000 0.000 0.240 54 S C 1.323 175.476 174.600 -0.744 0.000 0.981 54 S CA 0.901 58.344 58.200 -1.262 0.000 0.948 54 S CB -0.068 62.575 63.200 -0.930 0.000 0.759 54 S HN 0.454 nan 8.310 nan 0.000 0.531 55 E N 0.110 120.080 120.200 -0.383 0.000 2.498 55 E HA 0.141 4.492 4.350 0.000 0.000 0.203 55 E C -0.128 176.349 176.600 -0.204 0.000 1.013 55 E CA -0.261 55.991 56.400 -0.247 0.000 0.927 55 E CB 0.275 29.872 29.700 -0.172 0.000 1.012 55 E HN 0.472 nan 8.360 nan 0.000 0.482 56 Q N 0.498 120.142 119.800 -0.259 0.000 2.394 56 Q HA 0.042 4.382 4.340 0.000 0.000 0.248 56 Q C 1.275 177.090 176.000 -0.308 0.000 0.992 56 Q CA 0.154 55.734 55.803 -0.372 0.000 0.888 56 Q CB 1.176 29.404 28.738 -0.850 0.000 1.257 56 Q HN 0.133 nan 8.270 nan 0.000 0.462 57 S N 0.680 116.248 115.700 -0.219 0.000 2.447 57 S HA -0.181 4.289 4.470 0.000 0.000 0.233 57 S C 1.444 176.044 174.600 -0.000 0.000 1.006 57 S CA 1.432 59.596 58.200 -0.060 0.000 0.957 57 S CB -0.484 62.727 63.200 0.018 0.000 0.773 57 S HN 0.696 nan 8.310 nan 0.000 0.507 58 Y N -0.832 119.519 120.300 0.085 0.000 2.482 58 Y HA 0.445 4.995 4.550 0.000 0.000 0.270 58 Y C 1.696 177.626 175.900 0.049 0.000 1.152 58 Y CA -1.218 56.908 58.100 0.043 0.000 1.292 58 Y CB -0.883 37.579 38.460 0.004 0.000 1.070 58 Y HN 0.190 nan 8.280 nan 0.000 0.528 59 F N 2.172 121.998 119.950 -0.205 0.000 2.161 59 F HA -0.215 4.312 4.527 0.000 0.000 0.300 59 F C 1.629 177.427 175.800 -0.003 0.000 1.089 59 F CA 1.854 59.791 58.000 -0.105 0.000 1.282 59 F CB -0.232 38.682 39.000 -0.143 0.000 1.010 59 F HN 0.048 nan 8.300 nan 0.000 0.485 60 N N 0.661 119.393 118.700 0.053 0.000 2.132 60 N HA -0.143 4.597 4.740 0.000 0.000 0.187 60 N C 1.498 176.978 175.510 -0.050 0.000 1.038 60 N CA 1.570 54.606 53.050 -0.022 0.000 0.846 60 N CB -0.819 37.716 38.487 0.079 0.000 1.012 60 N HN 0.243 nan 8.380 nan 0.000 0.429 61 D N 0.600 121.010 120.400 0.016 0.000 2.158 61 D HA -0.150 4.490 4.640 0.000 0.000 0.197 61 D C 1.541 177.865 176.300 0.040 0.000 0.995 61 D CA 0.702 54.721 54.000 0.032 0.000 0.846 61 D CB -0.381 40.446 40.800 0.046 0.000 0.941 61 D HN 0.379 nan 8.370 nan 0.000 0.456 62 N N -0.044 118.659 118.700 0.006 0.000 2.171 62 N HA -0.108 4.632 4.740 0.000 0.000 0.184 62 N C 1.697 177.191 175.510 -0.027 0.000 1.021 62 N CA 0.703 53.761 53.050 0.013 0.000 0.854 62 N CB -0.043 38.389 38.487 -0.091 0.000 0.994 62 N HN 0.137 nan 8.380 nan 0.000 0.426 63 C N 1.158 120.337 119.300 -0.202 0.000 2.413 63 C HA -0.090 4.370 4.460 0.000 0.000 0.276 63 C C 2.241 177.174 174.990 -0.094 0.000 1.236 63 C CA 0.502 59.397 59.018 -0.205 0.000 1.735 63 C CB -1.057 26.472 27.740 -0.352 0.000 2.031 63 C HN 0.508 nan 8.230 nan 0.000 0.474 64 D N -0.041 120.330 120.400 -0.049 0.000 2.116 64 D HA -0.168 4.472 4.640 0.000 0.000 0.193 64 D C 1.744 178.059 176.300 0.025 0.000 0.998 64 D CA 1.392 55.388 54.000 -0.006 0.000 0.836 64 D CB -0.622 40.192 40.800 0.024 0.000 0.951 64 D HN 0.601 nan 8.370 nan 0.000 0.449 65 F N 0.692 120.607 119.950 -0.059 0.000 2.113 65 F HA -0.155 4.372 4.527 0.000 0.000 0.297 65 F C 2.115 177.892 175.800 -0.039 0.000 1.103 65 F CA 1.014 58.989 58.000 -0.041 0.000 1.248 65 F CB -0.071 38.905 39.000 -0.040 0.000 0.999 65 F HN -0.203 nan 8.300 nan 0.000 0.475 66 M N -0.032 119.364 119.600 -0.340 0.000 2.629 66 M HA -0.075 4.405 4.480 0.000 0.000 0.257 66 M C 1.504 177.588 176.300 -0.360 0.000 1.071 66 M CA 0.689 55.730 55.300 -0.431 0.000 1.077 66 M CB -0.724 31.814 32.600 -0.103 0.000 1.423 66 M HN 0.203 nan 8.290 nan 0.000 0.508 67 V N -0.721 119.026 119.914 -0.278 0.000 3.477 67 V HA 0.023 4.143 4.120 0.000 0.000 0.297 67 V C 1.646 177.631 176.094 -0.182 0.000 1.433 67 V CA 0.803 62.982 62.300 -0.201 0.000 1.052 67 V CB 0.337 32.079 31.823 -0.134 0.000 0.895 67 V HN 0.486 nan 8.190 nan 0.000 0.438 68 S N -0.366 115.211 115.700 -0.207 0.000 2.603 68 S HA 0.429 4.899 4.470 0.000 0.000 0.220 68 S C 0.755 175.277 174.600 -0.130 0.000 0.967 68 S CA 0.452 58.578 58.200 -0.123 0.000 0.920 68 S CB 0.380 63.552 63.200 -0.046 0.000 0.773 68 S HN 0.662 nan 8.310 nan 0.000 0.529 69 G N 0.527 109.203 108.800 -0.208 0.000 2.488 69 G HA2 0.548 4.508 3.960 0.000 0.000 0.301 69 G HA3 0.548 4.508 3.960 0.000 0.000 0.301 69 G C -3.580 171.111 174.900 -0.349 0.000 1.339 69 G CA -1.231 43.743 45.100 -0.210 0.000 0.803 69 G HN 0.043 nan 8.290 nan 0.000 0.482 70 P HA 0.492 nan 4.420 nan 0.000 0.271 70 P C -0.507 176.339 177.300 -0.756 0.000 1.233 70 P CA -0.064 62.510 63.100 -0.876 0.000 0.789 70 P CB 0.627 31.420 31.700 -1.512 0.000 0.951 71 I N -2.751 117.474 120.570 -0.575 0.000 2.994 71 I HA 0.596 4.766 4.170 0.000 0.000 0.306 71 I C -1.256 174.849 176.117 -0.020 0.000 1.195 71 I CA -0.888 60.294 61.300 -0.198 0.000 1.001 71 I CB 1.806 39.638 38.000 -0.279 0.000 1.244 71 I HN 0.090 nan 8.210 nan 0.000 0.437 72 I N 3.355 124.037 120.570 0.186 0.000 2.389 72 I HA 0.484 4.654 4.170 0.000 0.000 0.288 72 I C -0.379 175.749 176.117 0.018 0.000 0.999 72 I CA -0.404 61.028 61.300 0.220 0.000 1.129 72 I CB 2.025 40.227 38.000 0.337 0.000 1.288 72 I HN 0.810 nan 8.210 nan 0.000 0.444 73 S N 7.296 123.019 115.700 0.040 0.000 2.442 73 S HA 0.773 5.243 4.470 0.000 0.000 0.297 73 S C -0.615 174.114 174.600 0.214 0.000 1.131 73 S CA -0.655 57.487 58.200 -0.097 0.000 1.092 73 S CB 1.163 64.160 63.200 -0.339 0.000 0.998 73 S HN 0.425 nan 8.310 nan 0.000 0.478 74 I N 2.253 122.869 120.570 0.077 0.000 2.608 74 I HA 0.438 4.608 4.170 0.000 0.000 0.295 74 I C -0.971 175.027 176.117 -0.199 0.000 1.049 74 I CA -1.238 60.000 61.300 -0.104 0.000 1.063 74 I CB 2.388 40.153 38.000 -0.393 0.000 1.248 74 I HN 0.382 nan 8.210 nan 0.000 0.424 75 V N 5.877 125.564 119.914 -0.378 0.000 2.328 75 V HA 0.349 4.470 4.120 0.000 0.000 0.278 75 V C -0.766 175.148 176.094 -0.301 0.000 1.021 75 V CA -0.473 61.637 62.300 -0.317 0.000 0.838 75 V CB 0.769 32.329 31.823 -0.439 0.000 0.999 75 V HN 0.439 nan 8.190 nan 0.000 0.447 76 Y N 2.994 123.262 120.300 -0.055 0.000 2.352 76 Y HA 0.597 5.147 4.550 0.000 0.000 0.326 76 Y C 0.450 176.349 175.900 -0.002 0.000 1.166 76 Y CA -0.377 57.708 58.100 -0.025 0.000 1.182 76 Y CB 1.687 40.101 38.460 -0.077 0.000 1.216 76 Y HN 0.604 nan 8.280 nan 0.000 0.474 77 E N 1.245 121.614 120.200 0.281 0.000 2.292 77 E HA 0.688 5.038 4.350 0.000 0.000 0.272 77 E C -1.009 175.792 176.600 0.335 0.000 0.881 77 E CA -0.641 55.890 56.400 0.219 0.000 0.754 77 E CB 2.073 31.847 29.700 0.123 0.000 1.201 77 E HN 0.859 nan 8.360 nan 0.000 0.425 78 G N 1.282 110.285 108.800 0.338 0.000 2.322 78 G HA2 0.153 4.113 3.960 0.000 0.000 0.295 78 G HA3 0.153 4.113 3.960 0.000 0.000 0.295 78 G C -1.046 174.012 174.900 0.262 0.000 1.369 78 G CA -0.750 44.525 45.100 0.291 0.000 0.821 78 G HN 0.377 nan 8.290 nan 0.000 0.536 79 T N 1.071 115.702 114.554 0.128 0.000 2.867 79 T HA 0.352 4.702 4.350 0.000 0.000 0.297 79 T C 0.686 175.507 174.700 0.203 0.000 0.989 79 T CA 1.903 64.070 62.100 0.113 0.000 1.159 79 T CB 0.588 69.475 68.868 0.033 0.000 0.928 79 T HN 1.050 nan 8.240 nan 0.000 0.538 80 D N 1.503 121.991 120.400 0.147 0.000 2.870 80 D HA -0.238 4.402 4.640 0.000 0.000 0.228 80 D C 1.198 177.586 176.300 0.147 0.000 1.147 80 D CA 0.859 54.935 54.000 0.127 0.000 0.757 80 D CB -1.065 39.799 40.800 0.107 0.000 1.091 80 D HN 0.668 nan 8.370 nan 0.000 0.429 81 A N -0.241 122.673 122.820 0.156 0.000 1.940 81 A HA -0.135 4.186 4.320 0.000 0.000 0.219 81 A C 2.465 179.939 177.584 -0.184 0.000 1.176 81 A CA 1.517 53.514 52.037 -0.066 0.000 0.631 81 A CB -0.427 18.549 19.000 -0.041 0.000 0.814 81 A HN 0.537 nan 8.150 nan 0.000 0.446 82 I N -0.843 119.691 120.570 -0.061 0.000 2.099 82 I HA -0.253 3.917 4.170 0.000 0.000 0.239 82 I C 2.909 178.988 176.117 -0.065 0.000 1.066 82 I CA 1.789 63.055 61.300 -0.056 0.000 1.324 82 I CB -0.365 37.629 38.000 -0.009 0.000 1.037 82 I HN 0.445 nan 8.210 nan 0.000 0.401 83 S N 0.448 116.132 115.700 -0.027 0.000 2.355 83 S HA -0.156 4.314 4.470 0.000 0.000 0.222 83 S C 2.152 176.737 174.600 -0.024 0.000 1.031 83 S CA 1.140 59.331 58.200 -0.015 0.000 0.993 83 S CB -0.055 63.151 63.200 0.011 0.000 0.859 83 S HN 0.181 nan 8.310 nan 0.000 0.453 84 K N 1.352 121.749 120.400 -0.005 0.000 2.009 84 K HA 0.013 4.333 4.320 0.000 0.000 0.210 84 K C 2.052 178.610 176.600 -0.071 0.000 1.049 84 K CA 1.566 57.875 56.287 0.036 0.000 0.929 84 K CB -0.998 31.662 32.500 0.266 0.000 0.714 84 K HN 0.501 nan 8.250 nan 0.000 0.440 85 I N 0.707 121.121 120.570 -0.260 0.000 2.493 85 I HA -0.183 3.987 4.170 0.000 0.000 0.254 85 I C 2.590 178.611 176.117 -0.160 0.000 1.160 85 I CA 0.572 61.693 61.300 -0.298 0.000 1.445 85 I CB -0.116 37.596 38.000 -0.480 0.000 1.086 85 I HN 0.117 nan 8.210 nan 0.000 0.433 86 R N 1.124 121.550 120.500 -0.123 0.000 2.075 86 R HA -0.092 4.248 4.340 0.000 0.000 0.232 86 R C 2.321 178.588 176.300 -0.056 0.000 1.126 86 R CA 1.330 57.378 56.100 -0.086 0.000 0.963 86 R CB -0.241 30.020 30.300 -0.065 0.000 0.858 86 R HN 0.358 nan 8.270 nan 0.000 0.435 87 R N -0.027 120.448 120.500 -0.041 0.000 2.075 87 R HA -0.108 4.232 4.340 0.000 0.000 0.232 87 R C 2.246 178.533 176.300 -0.022 0.000 1.126 87 R CA 0.886 56.974 56.100 -0.020 0.000 0.963 87 R CB -0.353 29.945 30.300 -0.003 0.000 0.858 87 R HN 0.046 nan 8.270 nan 0.000 0.435 88 L N 1.558 122.763 121.223 -0.031 0.000 2.042 88 L HA -0.230 4.110 4.340 0.000 0.000 0.210 88 L C 2.546 179.396 176.870 -0.034 0.000 1.076 88 L CA 1.744 56.567 54.840 -0.029 0.000 0.749 88 L CB -0.743 41.288 42.059 -0.046 0.000 0.893 88 L HN 0.236 nan 8.230 nan 0.000 0.432 89 Q N -0.664 119.107 119.800 -0.048 0.000 2.020 89 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 89 Q C 1.290 177.276 176.000 -0.023 0.000 0.982 89 Q CA 1.248 57.029 55.803 -0.037 0.000 0.838 89 Q CB -0.178 28.528 28.738 -0.052 0.000 0.899 89 Q HN 0.547 nan 8.270 nan 0.000 0.423 90 G N 0.998 109.784 108.800 -0.023 0.000 2.575 90 G HA2 -0.369 3.591 3.960 0.000 0.000 0.267 90 G HA3 -0.369 3.591 3.960 0.000 0.000 0.267 90 G C -0.443 174.451 174.900 -0.011 0.000 1.264 90 G CA 0.192 45.284 45.100 -0.014 0.000 0.935 90 G HN 0.802 nan 8.290 nan 0.000 0.568 91 N N -1.592 117.102 118.700 -0.009 0.000 2.697 91 N HA 0.606 5.346 4.740 0.000 0.000 0.272 91 N C 1.077 176.579 175.510 -0.013 0.000 1.381 91 N CA -0.427 52.617 53.050 -0.011 0.000 0.797 91 N CB 0.975 39.457 38.487 -0.009 0.000 1.523 91 N HN 1.261 nan 8.380 nan 0.000 0.518 92 I N -2.133 118.426 120.570 -0.017 0.000 3.550 92 I HA 0.134 4.304 4.170 0.000 0.000 0.295 92 I C 0.173 176.280 176.117 -0.016 0.000 1.291 92 I CA 0.446 61.735 61.300 -0.019 0.000 1.298 92 I CB -0.392 37.591 38.000 -0.027 0.000 1.026 92 I HN 0.400 nan 8.210 nan 0.000 0.491 93 L N 0.936 122.151 121.223 -0.013 0.000 2.200 93 L HA 0.120 4.460 4.340 0.000 0.000 0.200 93 L C 1.021 177.886 176.870 -0.008 0.000 1.072 93 L CA 0.657 55.491 54.840 -0.011 0.000 0.787 93 L CB -0.086 41.968 42.059 -0.009 0.000 0.957 93 L HN 0.356 nan 8.230 nan 0.000 0.459 94 T N -1.004 113.545 114.554 -0.007 0.000 2.738 94 T HA 0.403 4.753 4.350 0.000 0.000 0.298 94 T C -2.518 172.179 174.700 -0.006 0.000 0.962 94 T CA -2.041 60.056 62.100 -0.006 0.000 0.972 94 T CB 0.891 69.756 68.868 -0.004 0.000 0.928 94 T HN -0.196 nan 8.240 nan 0.000 0.474 95 P HA 0.302 nan 4.420 nan 0.000 0.267 95 P C 1.277 178.575 177.300 -0.005 0.000 1.201 95 P CA 0.962 64.059 63.100 -0.005 0.000 0.775 95 P CB 0.227 31.924 31.700 -0.005 0.000 0.854 96 G N -0.047 108.750 108.800 -0.005 0.000 2.254 96 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 96 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 96 G C 0.356 175.253 174.900 -0.005 0.000 1.003 96 G CA 0.305 45.403 45.100 -0.004 0.000 0.622 96 G HN 0.850 nan 8.290 nan 0.000 0.507 97 T N -1.126 113.424 114.554 -0.006 0.000 2.923 97 T HA 0.751 5.101 4.350 0.000 0.000 0.281 97 T C 1.710 176.406 174.700 -0.008 0.000 0.995 97 T CA -0.156 61.939 62.100 -0.007 0.000 0.985 97 T CB 1.636 70.499 68.868 -0.009 0.000 1.114 97 T HN 0.175 nan 8.240 nan 0.000 0.548 98 I N 0.339 120.903 120.570 -0.010 0.000 2.113 98 I HA -0.144 4.027 4.170 0.000 0.000 0.238 98 I C 3.160 179.275 176.117 -0.004 0.000 1.070 98 I CA 1.321 62.617 61.300 -0.007 0.000 1.332 98 I CB -0.366 37.629 38.000 -0.008 0.000 1.044 98 I HN 0.645 nan 8.210 nan 0.000 0.402 99 R N 0.660 121.158 120.500 -0.004 0.000 2.081 99 R HA -0.118 4.222 4.340 0.000 0.000 0.235 99 R C 2.431 178.726 176.300 -0.008 0.000 1.131 99 R CA 1.437 57.534 56.100 -0.005 0.000 0.960 99 R CB -0.775 29.521 30.300 -0.006 0.000 0.856 99 R HN 0.496 nan 8.270 nan 0.000 0.436 100 G N 1.278 110.073 108.800 -0.008 0.000 2.446 100 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 100 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 100 G C 0.858 175.754 174.900 -0.008 0.000 1.168 100 G CA 1.230 46.325 45.100 -0.009 0.000 0.771 100 G HN 0.246 nan 8.290 nan 0.000 0.551 101 D N -0.092 120.304 120.400 -0.007 0.000 2.183 101 D HA 0.055 4.695 4.640 0.000 0.000 0.205 101 D C 2.539 178.836 176.300 -0.006 0.000 0.962 101 D CA 0.568 54.565 54.000 -0.006 0.000 0.849 101 D CB 0.091 40.888 40.800 -0.005 0.000 0.978 101 D HN 0.365 nan 8.370 nan 0.000 0.488 102 L N -0.475 120.745 121.223 -0.005 0.000 2.609 102 L HA 0.356 4.697 4.340 0.000 0.000 0.230 102 L C 0.939 177.807 176.870 -0.003 0.000 1.064 102 L CA -0.095 54.743 54.840 -0.003 0.000 0.873 102 L CB 0.252 42.310 42.059 -0.002 0.000 1.139 102 L HN -0.163 nan 8.230 nan 0.000 0.490 103 A N 0.353 123.169 122.820 -0.006 0.000 2.306 103 A HA 0.581 4.901 4.320 0.000 0.000 0.330 103 A C -0.308 177.263 177.584 -0.022 0.000 1.146 103 A CA -0.165 51.864 52.037 -0.013 0.000 0.827 103 A CB 0.858 19.851 19.000 -0.012 0.000 1.178 103 A HN 0.180 nan 8.150 nan 0.000 0.490 104 N N 0.296 118.977 118.700 -0.033 0.000 2.620 104 N HA 0.254 4.994 4.740 0.000 0.000 0.277 104 N C -1.718 173.759 175.510 -0.054 0.000 1.726 104 N CA -0.101 52.927 53.050 -0.037 0.000 0.840 104 N CB 0.480 38.950 38.487 -0.027 0.000 1.379 104 N HN 0.728 nan 8.380 nan 0.000 0.506 105 D N -0.772 119.584 120.400 -0.074 0.000 2.609 105 D HA 0.282 4.922 4.640 0.000 0.000 0.239 105 D C 0.104 176.332 176.300 -0.119 0.000 1.229 105 D CA -0.574 53.363 54.000 -0.104 0.000 0.808 105 D CB 1.274 41.988 40.800 -0.143 0.000 1.448 105 D HN -0.032 nan 8.370 nan 0.000 0.433 106 I N 1.212 121.702 120.570 -0.134 0.000 3.251 106 I HA 0.335 4.505 4.170 0.000 0.000 0.277 106 I C 1.403 177.392 176.117 -0.213 0.000 1.268 106 I CA 1.114 62.323 61.300 -0.152 0.000 1.449 106 I CB 0.227 38.146 38.000 -0.136 0.000 1.083 106 I HN 0.539 nan 8.210 nan 0.000 0.464 107 G N -1.069 107.585 108.800 -0.244 0.000 2.826 107 G HA2 0.084 4.044 3.960 0.000 0.000 0.197 107 G HA3 0.084 4.044 3.960 0.000 0.000 0.197 107 G C 0.363 174.989 174.900 -0.456 0.000 1.072 107 G CA -0.277 44.631 45.100 -0.320 0.000 0.733 107 G HN 0.334 nan 8.290 nan 0.000 0.674 108 E N 2.163 122.041 120.200 -0.536 0.000 1.856 108 E HA 0.141 4.491 4.350 0.000 0.000 0.263 108 E C -0.317 176.170 176.600 -0.190 0.000 1.137 108 E CA -0.255 55.785 56.400 -0.600 0.000 1.007 108 E CB 0.225 29.595 29.700 -0.550 0.000 1.117 108 E HN 0.524 nan 8.360 nan 0.000 0.438 109 N N 3.455 122.117 118.700 -0.062 0.000 2.365 109 N HA 0.112 4.852 4.740 0.000 0.000 0.257 109 N C 0.658 176.209 175.510 0.068 0.000 1.287 109 N CA -0.346 52.704 53.050 -0.000 0.000 0.882 109 N CB 0.122 38.599 38.487 -0.017 0.000 1.250 109 N HN 0.431 nan 8.380 nan 0.000 0.507 110 L N -1.832 119.470 121.223 0.132 0.000 3.015 110 L HA -0.269 4.071 4.340 0.000 0.000 0.389 110 L C -0.019 176.925 176.870 0.123 0.000 0.737 110 L CA 1.705 56.620 54.840 0.125 0.000 3.213 110 L CB -1.057 41.040 42.059 0.063 0.000 0.600 110 L HN 0.430 nan 8.230 nan 0.000 0.774 111 I N -1.062 119.576 120.570 0.113 0.000 2.722 111 I HA 0.472 4.642 4.170 0.000 0.000 0.295 111 I C -0.688 175.516 176.117 0.144 0.000 1.161 111 I CA -0.623 60.740 61.300 0.104 0.000 1.032 111 I CB 2.044 40.078 38.000 0.056 0.000 1.244 111 I HN 0.199 nan 8.210 nan 0.000 0.421 112 H N 6.231 125.336 119.070 0.059 0.000 2.492 112 H HA 0.865 5.421 4.556 0.000 0.000 0.345 112 H C -1.340 174.026 175.328 0.063 0.000 1.136 112 H CA -0.281 55.821 56.048 0.090 0.000 1.202 112 H CB 1.841 31.674 29.762 0.118 0.000 1.524 112 H HN 0.729 nan 8.280 nan 0.000 0.506 113 A N 3.321 125.756 122.820 -0.641 0.000 2.414 113 A HA 0.493 4.813 4.320 0.000 0.000 0.306 113 A C -0.601 176.664 177.584 -0.532 0.000 1.054 113 A CA -0.810 50.991 52.037 -0.393 0.000 0.724 113 A CB 1.340 20.227 19.000 -0.188 0.000 1.267 113 A HN 0.752 nan 8.150 nan 0.000 0.418 114 S N 0.833 116.456 115.700 -0.128 0.000 2.568 114 S HA 0.189 4.659 4.470 0.000 0.000 0.282 114 S C 0.600 175.178 174.600 -0.038 0.000 1.338 114 S CA 0.666 58.876 58.200 0.017 0.000 1.045 114 S CB 0.579 63.839 63.200 0.100 0.000 0.873 114 S HN 0.817 nan 8.310 nan 0.000 0.516 115 D N -0.589 119.816 120.400 0.007 0.000 2.407 115 D HA 0.105 4.745 4.640 0.000 0.000 0.208 115 D C 0.387 176.698 176.300 0.019 0.000 1.083 115 D CA -0.097 53.906 54.000 0.005 0.000 0.844 115 D CB 0.072 40.887 40.800 0.025 0.000 0.967 115 D HN 0.402 nan 8.370 nan 0.000 0.506 116 S N -1.378 114.340 115.700 0.031 0.000 2.638 116 S HA 0.335 4.805 4.470 0.000 0.000 0.274 116 S C 0.574 175.194 174.600 0.033 0.000 1.157 116 S CA -0.828 57.389 58.200 0.029 0.000 0.826 116 S CB 1.918 65.138 63.200 0.033 0.000 1.139 116 S HN -0.109 nan 8.310 nan 0.000 0.474 117 E N 0.620 120.837 120.200 0.029 0.000 2.077 117 E HA -0.172 4.178 4.350 0.000 0.000 0.193 117 E C 0.642 177.264 176.600 0.037 0.000 0.989 117 E CA 1.553 57.972 56.400 0.032 0.000 0.800 117 E CB -0.197 29.520 29.700 0.028 0.000 0.746 117 E HN 0.617 nan 8.360 nan 0.000 0.452 118 D N 0.364 120.785 120.400 0.034 0.000 2.103 118 D HA -0.113 4.527 4.640 0.000 0.000 0.199 118 D C 2.207 178.533 176.300 0.043 0.000 0.978 118 D CA 1.576 55.596 54.000 0.034 0.000 0.829 118 D CB -0.347 40.470 40.800 0.028 0.000 0.981 118 D HN 0.117 nan 8.370 nan 0.000 0.464 119 S N 0.443 116.172 115.700 0.048 0.000 2.423 119 S HA -0.031 4.439 4.470 0.000 0.000 0.231 119 S C 2.055 176.703 174.600 0.079 0.000 1.014 119 S CA 1.150 59.385 58.200 0.058 0.000 0.965 119 S CB -0.091 63.151 63.200 0.071 0.000 0.785 119 S HN 0.198 nan 8.310 nan 0.000 0.495 120 A N 1.818 124.684 122.820 0.076 0.000 1.835 120 A HA 0.071 4.391 4.320 0.000 0.000 0.215 120 A C 2.441 180.084 177.584 0.098 0.000 1.199 120 A CA 1.658 53.750 52.037 0.091 0.000 0.615 120 A CB -1.430 17.609 19.000 0.065 0.000 0.838 120 A HN 0.462 nan 8.150 nan 0.000 0.444 121 V N 0.951 120.910 119.914 0.074 0.000 2.278 121 V HA -0.332 3.788 4.120 0.000 0.000 0.251 121 V C 2.443 178.588 176.094 0.084 0.000 1.062 121 V CA 2.789 65.133 62.300 0.073 0.000 1.038 121 V CB -0.870 30.985 31.823 0.053 0.000 0.646 121 V HN 0.768 nan 8.190 nan 0.000 0.447 122 D N -0.378 120.065 120.400 0.073 0.000 2.117 122 D HA -0.171 4.469 4.640 0.000 0.000 0.198 122 D C 2.165 178.519 176.300 0.089 0.000 0.982 122 D CA 1.662 55.699 54.000 0.061 0.000 0.828 122 D CB -0.096 40.727 40.800 0.038 0.000 0.967 122 D HN 0.598 nan 8.370 nan 0.000 0.464 123 E N -0.391 119.887 120.200 0.130 0.000 2.158 123 E HA -0.016 4.334 4.350 0.000 0.000 0.191 123 E C 2.329 179.152 176.600 0.370 0.000 0.982 123 E CA 0.256 56.797 56.400 0.236 0.000 0.823 123 E CB 0.112 29.960 29.700 0.246 0.000 0.766 123 E HN 0.402 nan 8.360 nan 0.000 0.468 124 I N 1.401 122.144 120.570 0.289 0.000 2.361 124 I HA -0.250 3.920 4.170 0.000 0.000 0.251 124 I C 2.582 178.908 176.117 0.348 0.000 1.133 124 I CA 1.227 62.730 61.300 0.338 0.000 1.413 124 I CB -0.352 37.762 38.000 0.190 0.000 1.073 124 I HN 0.148 nan 8.210 nan 0.000 0.424 125 S N 0.845 116.673 115.700 0.214 0.000 2.414 125 S HA -0.004 4.466 4.470 0.000 0.000 0.227 125 S C 1.945 176.598 174.600 0.088 0.000 1.022 125 S CA 0.304 58.593 58.200 0.149 0.000 0.958 125 S CB -0.448 62.804 63.200 0.086 0.000 0.797 125 S HN 0.374 nan 8.310 nan 0.000 0.493 126 I N -0.262 120.335 120.570 0.045 0.000 2.142 126 I HA -0.126 4.044 4.170 0.000 0.000 0.240 126 I C 2.242 178.170 176.117 -0.316 0.000 1.078 126 I CA 1.572 62.763 61.300 -0.181 0.000 1.343 126 I CB -0.473 37.362 38.000 -0.274 0.000 1.046 126 I HN 0.375 nan 8.210 nan 0.000 0.405 127 W N -0.357 120.943 121.300 -0.000 0.000 2.658 127 W HA 0.036 4.696 4.660 0.000 0.000 0.263 127 W C 0.603 176.913 176.519 -0.349 0.000 1.274 127 W CA 0.058 57.305 57.345 -0.163 0.000 1.343 127 W CB 0.045 29.426 29.460 -0.131 0.000 1.106 127 W HN -0.088 nan 8.180 nan 0.000 0.615 128 F N 0.583 120.697 119.950 0.273 0.000 2.566 128 F HA 0.275 4.802 4.527 0.000 0.000 0.347 128 F C -1.546 174.324 175.800 0.116 0.000 1.515 128 F CA -2.168 55.950 58.000 0.198 0.000 1.103 128 F CB 0.455 39.562 39.000 0.178 0.000 1.385 128 F HN -0.282 nan 8.300 nan 0.000 0.560 129 P HA -0.225 nan 4.420 nan 0.000 0.217 129 P C 0.402 177.772 177.300 0.117 0.000 1.148 129 P CA 1.290 64.456 63.100 0.109 0.000 0.828 129 P CB 0.034 31.765 31.700 0.052 0.000 0.783 130 E N 2.069 122.355 120.200 0.143 0.000 1.833 130 E HA 0.029 4.379 4.350 0.000 0.000 0.258 130 E C -0.155 176.518 176.600 0.121 0.000 1.257 130 E CA 0.090 56.561 56.400 0.119 0.000 1.003 130 E CB -1.339 28.431 29.700 0.117 0.000 1.068 130 E HN 0.097 nan 8.360 nan 0.000 0.422 131 T N 0.000 114.609 114.554 0.092 0.000 3.816 131 T HA 0.000 4.350 4.350 0.000 0.000 0.228 131 T CA 0.000 62.148 62.100 0.079 0.000 1.349 131 T CB 0.000 68.900 68.868 0.053 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658