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 3b6b_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP E 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 0.000 174.931 174.900 0.052 0.000 0.946 0 G CA 0.000 45.122 45.100 0.037 0.000 0.502 1 L N 1.303 122.556 121.223 0.050 0.000 2.490 1 L HA 0.348 4.688 4.340 0.000 0.000 0.274 1 L C 0.398 177.307 176.870 0.066 0.000 1.201 1 L CA 0.501 55.381 54.840 0.066 0.000 0.869 1 L CB 0.660 42.751 42.059 0.054 0.000 1.123 1 L HN 0.499 nan 8.230 nan 0.000 0.484 2 Q N 3.406 123.257 119.800 0.085 0.000 2.501 2 Q HA 0.558 4.898 4.340 0.000 0.000 0.288 2 Q C -1.261 174.783 176.000 0.072 0.000 1.051 2 Q CA -1.041 54.802 55.803 0.067 0.000 0.788 2 Q CB 3.070 31.843 28.738 0.058 0.000 1.469 2 Q HN 0.520 nan 8.270 nan 0.000 0.416 3 R N 0.296 120.828 120.500 0.053 0.000 2.711 3 R HA 0.681 5.021 4.340 0.000 0.000 0.284 3 R C -0.781 175.544 176.300 0.043 0.000 0.968 3 R CA -0.601 55.529 56.100 0.049 0.000 0.924 3 R CB 2.315 32.635 30.300 0.032 0.000 1.162 3 R HN 0.533 nan 8.270 nan 0.000 0.465 4 T N 1.221 115.802 114.554 0.046 0.000 2.883 4 T HA 0.498 4.848 4.350 0.000 0.000 0.296 4 T C -1.545 173.214 174.700 0.098 0.000 1.117 4 T CA -0.678 61.454 62.100 0.053 0.000 1.006 4 T CB 1.569 70.431 68.868 -0.010 0.000 1.191 4 T HN 0.403 nan 8.240 nan 0.000 0.508 5 L N 3.607 124.917 121.223 0.144 0.000 2.296 5 L HA 0.840 5.180 4.340 0.000 0.000 0.286 5 L C -1.205 175.791 176.870 0.209 0.000 1.023 5 L CA -0.436 54.526 54.840 0.203 0.000 0.812 5 L CB 1.262 43.506 42.059 0.309 0.000 1.223 5 L HN 0.440 nan 8.230 nan 0.000 0.421 6 V N 6.120 126.142 119.914 0.179 0.000 2.555 6 V HA 0.462 4.582 4.120 0.000 0.000 0.302 6 V C -0.201 175.934 176.094 0.069 0.000 1.038 6 V CA -0.570 61.834 62.300 0.174 0.000 0.887 6 V CB 1.880 33.866 31.823 0.272 0.000 0.991 6 V HN 0.596 nan 8.190 nan 0.000 0.434 7 L N 5.252 126.508 121.223 0.055 0.000 2.322 7 L HA 0.574 4.914 4.340 0.000 0.000 0.281 7 L C -0.692 176.190 176.870 0.021 0.000 1.014 7 L CA -0.677 54.096 54.840 -0.111 0.000 0.815 7 L CB 1.724 43.588 42.059 -0.325 0.000 1.247 7 L HN 0.375 nan 8.230 nan 0.000 0.421 8 I N 3.261 123.858 120.570 0.044 0.000 2.312 8 I HA 0.273 4.443 4.170 0.000 0.000 0.291 8 I C 0.383 176.588 176.117 0.147 0.000 1.031 8 I CA -0.351 61.010 61.300 0.101 0.000 1.293 8 I CB 0.926 38.988 38.000 0.104 0.000 1.403 8 I HN 0.610 nan 8.210 nan 0.000 0.484 9 K N 7.396 127.874 120.400 0.130 0.000 2.107 9 K HA 0.294 4.614 4.320 0.000 0.000 0.251 9 K C -1.534 175.167 176.600 0.168 0.000 1.012 9 K CA -1.346 54.993 56.287 0.087 0.000 0.920 9 K CB 0.537 33.132 32.500 0.158 0.000 1.033 9 K HN 0.190 nan 8.250 nan 0.000 0.478 10 P HA -0.198 nan 4.420 nan 0.000 0.219 10 P C 0.406 177.848 177.300 0.237 0.000 1.146 10 P CA 1.266 64.388 63.100 0.038 0.000 0.808 10 P CB 0.069 31.598 31.700 -0.287 0.000 0.779 11 D N -0.276 120.325 120.400 0.334 0.000 2.264 11 D HA -0.111 4.529 4.640 0.000 0.000 0.208 11 D C 1.705 178.122 176.300 0.195 0.000 0.966 11 D CA 1.246 55.435 54.000 0.314 0.000 0.864 11 D CB -0.969 40.031 40.800 0.334 0.000 0.933 11 D HN 0.120 nan 8.370 nan 0.000 0.499 12 A N 0.065 122.987 122.820 0.170 0.000 1.930 12 A HA -0.004 4.316 4.320 0.000 0.000 0.217 12 A C 1.984 179.539 177.584 -0.048 0.000 1.175 12 A CA 0.685 52.736 52.037 0.022 0.000 0.627 12 A CB -0.929 18.034 19.000 -0.063 0.000 0.815 12 A HN 0.180 nan 8.150 nan 0.000 0.443 13 F N -0.136 119.858 119.950 0.073 0.000 2.163 13 F HA -0.063 4.464 4.527 0.000 0.000 0.297 13 F C 2.418 178.258 175.800 0.066 0.000 1.094 13 F CA 1.530 59.577 58.000 0.077 0.000 1.290 13 F CB -0.231 38.823 39.000 0.090 0.000 1.017 13 F HN 0.269 nan 8.300 nan 0.000 0.483 14 E N 0.520 120.868 120.200 0.248 0.000 2.077 14 E HA -0.186 4.164 4.350 0.000 0.000 0.193 14 E C 1.844 178.507 176.600 0.105 0.000 0.989 14 E CA 1.050 57.546 56.400 0.159 0.000 0.800 14 E CB -0.011 29.776 29.700 0.146 0.000 0.746 14 E HN 0.372 nan 8.360 nan 0.000 0.452 15 R N -0.259 120.293 120.500 0.086 0.000 2.317 15 R HA 0.118 4.458 4.340 0.000 0.000 0.208 15 R C 0.232 176.546 176.300 0.023 0.000 0.914 15 R CA 0.297 56.426 56.100 0.048 0.000 1.060 15 R CB 0.416 30.741 30.300 0.042 0.000 1.015 15 R HN -0.060 nan 8.270 nan 0.000 0.498 16 S N 0.677 116.388 115.700 0.018 0.000 3.631 16 S HA -0.134 4.336 4.470 0.000 0.000 0.366 16 S C 0.392 174.965 174.600 -0.044 0.000 0.993 16 S CA 0.443 58.636 58.200 -0.013 0.000 1.167 16 S CB -1.269 61.936 63.200 0.008 0.000 0.909 16 S HN 0.408 nan 8.310 nan 0.000 0.478 17 L N -0.618 120.562 121.223 -0.072 0.000 2.857 17 L HA 0.177 4.517 4.340 0.000 0.000 0.249 17 L C 1.818 178.620 176.870 -0.114 0.000 1.172 17 L CA -0.089 54.710 54.840 -0.069 0.000 0.980 17 L CB 0.252 42.289 42.059 -0.036 0.000 1.299 17 L HN 0.321 nan 8.230 nan 0.000 0.535 18 V N 0.648 120.437 119.914 -0.208 0.000 2.261 18 V HA -0.303 3.817 4.120 0.000 0.000 0.246 18 V C 2.746 178.765 176.094 -0.126 0.000 1.047 18 V CA 2.219 64.354 62.300 -0.274 0.000 1.015 18 V CB -0.636 30.871 31.823 -0.527 0.000 0.642 18 V HN 0.551 nan 8.190 nan 0.000 0.446 19 A N 0.027 122.792 122.820 -0.092 0.000 1.902 19 A HA -0.278 4.042 4.320 0.000 0.000 0.217 19 A C 2.189 179.759 177.584 -0.024 0.000 1.181 19 A CA 2.146 54.159 52.037 -0.040 0.000 0.623 19 A CB -0.571 18.411 19.000 -0.031 0.000 0.818 19 A HN 0.617 nan 8.150 nan 0.000 0.443 20 E N 0.355 120.536 120.200 -0.032 0.000 2.085 20 E HA -0.178 4.172 4.350 0.000 0.000 0.194 20 E C 1.652 178.242 176.600 -0.016 0.000 0.994 20 E CA 1.769 58.157 56.400 -0.020 0.000 0.801 20 E CB -0.415 29.272 29.700 -0.022 0.000 0.743 20 E HN 0.650 nan 8.360 nan 0.000 0.453 21 I N -0.161 120.396 120.570 -0.021 0.000 2.202 21 I HA -0.255 3.915 4.170 0.000 0.000 0.242 21 I C 2.552 178.673 176.117 0.007 0.000 1.091 21 I CA 1.263 62.557 61.300 -0.010 0.000 1.368 21 I CB -0.277 37.717 38.000 -0.009 0.000 1.058 21 I HN 0.195 nan 8.210 nan 0.000 0.410 22 M N 0.291 119.909 119.600 0.030 0.000 2.213 22 M HA -0.118 4.362 4.480 0.000 0.000 0.263 22 M C 2.363 178.695 176.300 0.053 0.000 1.062 22 M CA 1.865 57.216 55.300 0.086 0.000 1.105 22 M CB -0.836 31.831 32.600 0.110 0.000 1.385 22 M HN 0.393 nan 8.290 nan 0.000 0.417 23 G N 0.370 109.185 108.800 0.025 0.000 2.418 23 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 23 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 23 G C 1.634 176.536 174.900 0.004 0.000 1.158 23 G CA 0.644 45.753 45.100 0.015 0.000 0.771 23 G HN 0.386 nan 8.290 nan 0.000 0.545 24 R N -0.209 120.287 120.500 -0.007 0.000 2.096 24 R HA 0.050 4.390 4.340 0.000 0.000 0.235 24 R C 2.547 178.837 176.300 -0.017 0.000 1.127 24 R CA 1.106 57.199 56.100 -0.012 0.000 0.968 24 R CB -0.324 29.966 30.300 -0.016 0.000 0.861 24 R HN 0.408 nan 8.270 nan 0.000 0.440 25 I N 0.195 120.731 120.570 -0.057 0.000 2.286 25 I HA -0.209 3.961 4.170 0.000 0.000 0.245 25 I C 2.506 178.611 176.117 -0.020 0.000 1.104 25 I CA 1.114 62.343 61.300 -0.118 0.000 1.397 25 I CB -0.268 37.442 38.000 -0.484 0.000 1.072 25 I HN 0.225 nan 8.210 nan 0.000 0.417 26 E N 1.610 121.812 120.200 0.003 0.000 2.085 26 E HA -0.258 4.092 4.350 0.000 0.000 0.194 26 E C 2.045 178.652 176.600 0.010 0.000 0.994 26 E CA 1.355 57.783 56.400 0.045 0.000 0.801 26 E CB 0.111 29.849 29.700 0.063 0.000 0.743 26 E HN 0.370 nan 8.360 nan 0.000 0.453 27 K N 0.159 120.559 120.400 -0.000 0.000 2.283 27 K HA -0.091 4.229 4.320 0.000 0.000 0.202 27 K C 1.841 178.417 176.600 -0.040 0.000 1.048 27 K CA 0.731 57.008 56.287 -0.017 0.000 0.948 27 K CB 0.065 32.559 32.500 -0.011 0.000 0.742 27 K HN -0.070 nan 8.250 nan 0.000 0.458 28 K N 0.721 121.100 120.400 -0.035 0.000 2.458 28 K HA 0.005 4.325 4.320 0.000 0.000 0.194 28 K C -0.118 176.292 176.600 -0.317 0.000 1.024 28 K CA 0.195 56.424 56.287 -0.096 0.000 1.108 28 K CB -0.014 32.513 32.500 0.045 0.000 0.846 28 K HN 0.149 nan 8.250 nan 0.000 0.518 29 N N -0.705 117.859 118.700 -0.226 0.000 2.937 29 N HA -0.167 4.573 4.740 0.000 0.000 0.248 29 N C -1.123 174.180 175.510 -0.345 0.000 1.069 29 N CA -0.108 52.784 53.050 -0.264 0.000 0.822 29 N CB -0.949 37.369 38.487 -0.282 0.000 1.122 29 N HN 0.028 nan 8.380 nan 0.000 0.554 30 F N 1.468 121.397 119.950 -0.035 0.000 2.384 30 F HA 0.392 4.920 4.527 0.000 0.000 0.338 30 F C 0.937 176.805 175.800 0.112 0.000 1.103 30 F CA -0.083 57.917 58.000 0.000 0.000 1.157 30 F CB 0.830 39.758 39.000 -0.119 0.000 1.167 30 F HN -0.254 nan 8.300 nan 0.000 0.529 31 K N 3.872 124.486 120.400 0.357 0.000 2.164 31 K HA 0.466 4.786 4.320 0.000 0.000 0.258 31 K C -0.493 176.268 176.600 0.269 0.000 0.951 31 K CA -0.582 55.856 56.287 0.252 0.000 0.844 31 K CB 2.142 34.720 32.500 0.131 0.000 1.099 31 K HN 0.562 nan 8.250 nan 0.000 0.435 32 I N 2.559 123.216 120.570 0.145 0.000 2.452 32 I HA -0.059 4.111 4.170 0.000 0.000 0.287 32 I C 1.371 177.445 176.117 -0.071 0.000 1.079 32 I CA -0.094 61.164 61.300 -0.070 0.000 1.387 32 I CB 0.673 38.615 38.000 -0.097 0.000 1.404 32 I HN 0.274 nan 8.210 nan 0.000 0.522 33 V N 4.441 124.272 119.914 -0.138 0.000 2.795 33 V HA 0.050 4.170 4.120 0.000 0.000 0.243 33 V C 0.581 176.561 176.094 -0.190 0.000 1.069 33 V CA 0.919 63.143 62.300 -0.126 0.000 1.089 33 V CB 0.387 32.142 31.823 -0.113 0.000 0.756 33 V HN 0.890 nan 8.190 nan 0.000 0.471 34 S N -0.546 114.964 115.700 -0.317 0.000 2.570 34 S HA 0.784 5.254 4.470 0.000 0.000 0.270 34 S C -0.947 173.475 174.600 -0.296 0.000 1.149 34 S CA -0.602 57.388 58.200 -0.350 0.000 0.837 34 S CB 2.625 65.461 63.200 -0.607 0.000 1.124 34 S HN 0.191 nan 8.310 nan 0.000 0.465 35 M N 1.268 120.885 119.600 0.028 0.000 2.365 35 M HA 0.544 5.024 4.480 0.000 0.000 0.288 35 M C -2.470 174.005 176.300 0.291 0.000 1.152 35 M CA -0.237 55.182 55.300 0.198 0.000 0.948 35 M CB 1.920 34.546 32.600 0.044 0.000 1.729 35 M HN 0.832 nan 8.290 nan 0.000 0.487 36 K N 3.310 123.875 120.400 0.275 0.000 2.427 36 K HA 0.501 4.821 4.320 0.000 0.000 0.252 36 K C -1.922 174.623 176.600 -0.093 0.000 0.931 36 K CA -0.584 55.680 56.287 -0.039 0.000 0.793 36 K CB 2.751 35.065 32.500 -0.309 0.000 1.211 36 K HN 0.597 nan 8.250 nan 0.000 0.426 37 F N 2.589 122.349 119.950 -0.317 0.000 2.415 37 F HA 0.439 4.966 4.527 0.000 0.000 0.348 37 F C -1.386 174.177 175.800 -0.395 0.000 1.119 37 F CA -0.581 57.294 58.000 -0.208 0.000 1.069 37 F CB 0.682 39.632 39.000 -0.084 0.000 1.124 37 F HN 0.460 nan 8.300 nan 0.000 0.472 38 W N 5.521 126.318 121.300 -0.837 0.000 2.336 38 W HA 0.324 4.984 4.660 0.000 0.000 0.315 38 W C 1.078 176.992 176.519 -1.008 0.000 1.016 38 W CA -0.639 56.309 57.345 -0.661 0.000 1.318 38 W CB 1.409 30.660 29.460 -0.349 0.000 1.247 38 W HN 0.642 nan 8.180 nan 0.000 0.414 39 S N 1.205 116.554 115.700 -0.584 0.000 2.419 39 S HA -0.148 4.322 4.470 0.000 0.000 0.235 39 S C 0.599 175.048 174.600 -0.252 0.000 1.019 39 S CA 0.943 58.915 58.200 -0.380 0.000 0.982 39 S CB 0.100 63.277 63.200 -0.037 0.000 0.789 39 S HN 0.493 nan 8.310 nan 0.000 0.490 40 K N 0.349 120.663 120.400 -0.143 0.000 2.616 40 K HA 0.541 4.861 4.320 0.000 0.000 0.255 40 K C -1.314 175.263 176.600 -0.039 0.000 0.995 40 K CA -0.328 55.893 56.287 -0.111 0.000 0.860 40 K CB 1.557 34.010 32.500 -0.077 0.000 1.264 40 K HN 0.213 nan 8.250 nan 0.000 0.451 41 A N 4.766 127.517 122.820 -0.114 0.000 2.440 41 A HA 0.383 4.703 4.320 0.000 0.000 0.251 41 A C -2.300 175.167 177.584 -0.196 0.000 1.089 41 A CA -1.011 50.895 52.037 -0.220 0.000 0.779 41 A CB -0.307 18.492 19.000 -0.336 0.000 1.022 41 A HN 0.460 nan 8.150 nan 0.000 0.492 42 P HA 0.067 nan 4.420 nan 0.000 0.261 42 P C 0.833 178.008 177.300 -0.209 0.000 1.183 42 P CA 0.060 63.049 63.100 -0.185 0.000 0.761 42 P CB 0.455 32.032 31.700 -0.205 0.000 0.785 43 R N 4.697 125.116 120.500 -0.135 0.000 2.117 43 R HA -0.232 4.108 4.340 0.000 0.000 0.243 43 R C 1.995 178.228 176.300 -0.111 0.000 1.143 43 R CA 2.098 58.133 56.100 -0.109 0.000 0.968 43 R CB -0.399 29.860 30.300 -0.069 0.000 0.863 43 R HN 0.590 nan 8.270 nan 0.000 0.444 44 N N 0.136 118.759 118.700 -0.128 0.000 2.120 44 N HA -0.200 4.540 4.740 0.000 0.000 0.188 44 N C 1.534 176.924 175.510 -0.200 0.000 1.024 44 N CA 1.251 54.227 53.050 -0.124 0.000 0.852 44 N CB -0.316 38.102 38.487 -0.115 0.000 1.003 44 N HN 0.160 nan 8.380 nan 0.000 0.424 45 L N 1.349 122.359 121.223 -0.355 0.000 2.042 45 L HA -0.044 4.296 4.340 0.000 0.000 0.210 45 L C 2.545 179.153 176.870 -0.437 0.000 1.076 45 L CA 0.940 55.406 54.840 -0.624 0.000 0.749 45 L CB -0.901 40.480 42.059 -1.129 0.000 0.893 45 L HN 0.192 nan 8.230 nan 0.000 0.432 46 I N -0.421 120.016 120.570 -0.222 0.000 2.179 46 I HA -0.250 3.920 4.170 0.000 0.000 0.242 46 I C 2.420 178.613 176.117 0.128 0.000 1.088 46 I CA 1.212 62.519 61.300 0.012 0.000 1.357 46 I CB -1.053 36.943 38.000 -0.007 0.000 1.051 46 I HN 0.406 nan 8.210 nan 0.000 0.409 47 E N 0.212 120.467 120.200 0.091 0.000 2.106 47 E HA -0.223 4.127 4.350 0.000 0.000 0.192 47 E C 2.167 178.912 176.600 0.242 0.000 0.984 47 E CA 0.797 57.369 56.400 0.287 0.000 0.806 47 E CB -0.113 29.746 29.700 0.266 0.000 0.750 47 E HN 0.559 nan 8.360 nan 0.000 0.458 48 Q N -0.123 119.709 119.800 0.053 0.000 2.050 48 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 48 Q C 2.122 178.123 176.000 0.001 0.000 0.980 48 Q CA 1.552 57.343 55.803 -0.019 0.000 0.840 48 Q CB -0.200 28.447 28.738 -0.151 0.000 0.898 48 Q HN 0.392 nan 8.270 nan 0.000 0.424 49 H N -0.709 118.296 119.070 -0.108 0.000 2.319 49 H HA -0.157 4.399 4.556 0.000 0.000 0.299 49 H C 0.465 175.695 175.328 -0.164 0.000 1.092 49 H CA 1.717 57.667 56.048 -0.163 0.000 1.302 49 H CB 0.017 29.675 29.762 -0.173 0.000 1.373 49 H HN 0.220 nan 8.280 nan 0.000 0.497 50 Y N 1.007 121.473 120.300 0.276 0.000 2.645 50 Y HA 0.091 4.642 4.550 0.000 0.000 0.307 50 Y C 1.729 177.923 175.900 0.491 0.000 1.151 50 Y CA -0.288 58.059 58.100 0.412 0.000 1.291 50 Y CB 0.132 38.826 38.460 0.389 0.000 1.135 50 Y HN 0.338 nan 8.280 nan 0.000 0.523 51 K N -0.031 120.565 120.400 0.327 0.000 2.160 51 K HA -0.251 4.069 4.320 0.000 0.000 0.206 51 K C 0.976 177.602 176.600 0.043 0.000 1.047 51 K CA 2.160 58.532 56.287 0.141 0.000 0.930 51 K CB -0.237 32.287 32.500 0.039 0.000 0.720 51 K HN 0.397 nan 8.250 nan 0.000 0.450 52 E N 0.241 120.478 120.200 0.060 0.000 2.338 52 E HA -0.108 4.242 4.350 0.000 0.000 0.197 52 E C 1.178 177.662 176.600 -0.193 0.000 1.007 52 E CA 0.694 57.033 56.400 -0.102 0.000 0.849 52 E CB -0.016 29.582 29.700 -0.170 0.000 0.774 52 E HN 0.549 nan 8.360 nan 0.000 0.506 53 H N -0.762 118.389 119.070 0.134 0.000 2.549 53 H HA 0.132 4.688 4.556 0.000 0.000 0.279 53 H C 1.886 177.121 175.328 -0.154 0.000 1.018 53 H CA 0.650 56.774 56.048 0.127 0.000 1.175 53 H CB 0.571 30.580 29.762 0.410 0.000 1.485 53 H HN 0.138 nan 8.280 nan 0.000 0.543 54 S N 0.598 116.044 115.700 -0.422 0.000 2.469 54 S HA -0.119 4.351 4.470 0.000 0.000 0.238 54 S C 1.299 175.525 174.600 -0.623 0.000 0.998 54 S CA 0.884 58.380 58.200 -1.174 0.000 0.957 54 S CB -0.100 62.542 63.200 -0.931 0.000 0.764 54 S HN 0.444 nan 8.310 nan 0.000 0.514 55 E N 0.648 120.653 120.200 -0.326 0.000 2.465 55 E HA 0.173 4.523 4.350 0.000 0.000 0.195 55 E C -0.182 176.317 176.600 -0.169 0.000 1.028 55 E CA -0.206 56.071 56.400 -0.206 0.000 0.899 55 E CB 0.268 29.881 29.700 -0.146 0.000 1.032 55 E HN 0.505 nan 8.360 nan 0.000 0.468 56 Q N 0.144 119.806 119.800 -0.231 0.000 2.214 56 Q HA 0.151 4.491 4.340 0.000 0.000 0.251 56 Q C 1.162 176.988 176.000 -0.289 0.000 0.936 56 Q CA -0.112 55.491 55.803 -0.333 0.000 0.894 56 Q CB 1.729 30.009 28.738 -0.765 0.000 1.252 56 Q HN 0.113 nan 8.270 nan 0.000 0.448 57 S N 0.601 116.193 115.700 -0.179 0.000 2.423 57 S HA -0.191 4.279 4.470 0.000 0.000 0.231 57 S C 1.592 176.195 174.600 0.005 0.000 1.014 57 S CA 1.461 59.635 58.200 -0.043 0.000 0.965 57 S CB -0.563 62.652 63.200 0.025 0.000 0.785 57 S HN 0.704 nan 8.310 nan 0.000 0.495 58 Y N -0.247 120.099 120.300 0.076 0.000 2.561 58 Y HA 0.339 4.890 4.550 0.000 0.000 0.291 58 Y C 1.766 177.691 175.900 0.042 0.000 1.141 58 Y CA -0.809 57.311 58.100 0.034 0.000 1.303 58 Y CB -0.906 37.550 38.460 -0.006 0.000 1.015 58 Y HN 0.197 nan 8.280 nan 0.000 0.547 59 F N 2.441 122.240 119.950 -0.252 0.000 2.043 59 F HA -0.289 4.238 4.527 0.000 0.000 0.297 59 F C 1.983 177.778 175.800 -0.008 0.000 1.121 59 F CA 2.281 60.209 58.000 -0.120 0.000 1.199 59 F CB -0.395 38.520 39.000 -0.140 0.000 0.968 59 F HN 0.054 nan 8.300 nan 0.000 0.478 60 N N 0.411 119.132 118.700 0.036 0.000 2.188 60 N HA -0.165 4.575 4.740 0.000 0.000 0.184 60 N C 1.396 176.859 175.510 -0.079 0.000 1.018 60 N CA 1.499 54.522 53.050 -0.045 0.000 0.858 60 N CB -0.565 37.974 38.487 0.085 0.000 0.989 60 N HN 0.412 nan 8.380 nan 0.000 0.426 61 D N 0.649 121.037 120.400 -0.020 0.000 2.144 61 D HA -0.102 4.538 4.640 0.000 0.000 0.200 61 D C 1.623 177.923 176.300 -0.000 0.000 0.978 61 D CA 0.486 54.487 54.000 0.003 0.000 0.833 61 D CB -0.377 40.440 40.800 0.028 0.000 0.961 61 D HN 0.345 nan 8.370 nan 0.000 0.470 62 N N 0.444 119.118 118.700 -0.043 0.000 2.084 62 N HA -0.140 4.600 4.740 0.000 0.000 0.190 62 N C 1.803 177.258 175.510 -0.091 0.000 1.030 62 N CA 1.044 54.060 53.050 -0.057 0.000 0.849 62 N CB -0.028 38.347 38.487 -0.186 0.000 1.012 62 N HN 0.115 nan 8.380 nan 0.000 0.423 63 C N 1.084 120.229 119.300 -0.259 0.000 2.413 63 C HA -0.109 4.351 4.460 0.000 0.000 0.276 63 C C 2.294 177.214 174.990 -0.117 0.000 1.236 63 C CA 0.501 59.381 59.018 -0.231 0.000 1.735 63 C CB -1.147 26.385 27.740 -0.347 0.000 2.031 63 C HN 0.523 nan 8.230 nan 0.000 0.474 64 D N -0.047 120.311 120.400 -0.071 0.000 2.106 64 D HA -0.174 4.466 4.640 0.000 0.000 0.191 64 D C 1.753 178.057 176.300 0.008 0.000 0.997 64 D CA 1.422 55.408 54.000 -0.023 0.000 0.834 64 D CB -0.706 40.097 40.800 0.006 0.000 0.956 64 D HN 0.593 nan 8.370 nan 0.000 0.448 65 F N 0.894 120.798 119.950 -0.077 0.000 2.091 65 F HA -0.245 4.282 4.527 0.000 0.000 0.299 65 F C 2.183 177.951 175.800 -0.055 0.000 1.103 65 F CA 1.322 59.286 58.000 -0.060 0.000 1.228 65 F CB -0.080 38.880 39.000 -0.066 0.000 0.984 65 F HN -0.166 nan 8.300 nan 0.000 0.477 66 M N 0.737 120.090 119.600 -0.411 0.000 2.446 66 M HA -0.050 4.430 4.480 0.000 0.000 0.263 66 M C 1.846 177.937 176.300 -0.349 0.000 1.066 66 M CA 1.214 56.224 55.300 -0.483 0.000 1.087 66 M CB -1.162 31.330 32.600 -0.180 0.000 1.406 66 M HN 0.352 nan 8.290 nan 0.000 0.459 67 V N -2.816 116.949 119.914 -0.248 0.000 3.578 67 V HA 0.153 4.273 4.120 0.000 0.000 0.290 67 V C 1.776 177.771 176.094 -0.164 0.000 1.376 67 V CA 0.704 62.890 62.300 -0.189 0.000 1.083 67 V CB -0.761 30.983 31.823 -0.131 0.000 0.911 67 V HN 0.393 nan 8.190 nan 0.000 0.433 68 S N 0.171 115.763 115.700 -0.179 0.000 2.474 68 S HA 0.412 4.882 4.470 0.000 0.000 0.235 68 S C 1.009 175.546 174.600 -0.104 0.000 0.997 68 S CA 0.821 58.961 58.200 -0.099 0.000 0.949 68 S CB -0.219 62.967 63.200 -0.024 0.000 0.766 68 S HN 1.306 nan 8.310 nan 0.000 0.517 69 G N 0.263 108.959 108.800 -0.173 0.000 2.619 69 G HA2 0.565 4.525 3.960 0.000 0.000 0.305 69 G HA3 0.565 4.525 3.960 0.000 0.000 0.305 69 G C -3.577 171.142 174.900 -0.303 0.000 1.330 69 G CA -1.313 43.682 45.100 -0.175 0.000 0.789 69 G HN 0.066 nan 8.290 nan 0.000 0.487 70 P HA 0.481 nan 4.420 nan 0.000 0.272 70 P C -0.400 176.460 177.300 -0.734 0.000 1.230 70 P CA -0.132 62.480 63.100 -0.815 0.000 0.788 70 P CB 0.845 31.764 31.700 -1.301 0.000 0.949 71 I N -1.918 118.329 120.570 -0.539 0.000 2.865 71 I HA 0.619 4.789 4.170 0.000 0.000 0.302 71 I C -1.190 174.948 176.117 0.035 0.000 1.140 71 I CA -1.143 60.069 61.300 -0.146 0.000 1.021 71 I CB 2.211 40.083 38.000 -0.213 0.000 1.233 71 I HN 0.081 nan 8.210 nan 0.000 0.427 72 I N 3.579 124.295 120.570 0.244 0.000 2.406 72 I HA 0.387 4.557 4.170 0.000 0.000 0.290 72 I C -0.201 175.963 176.117 0.078 0.000 0.999 72 I CA -0.525 60.930 61.300 0.259 0.000 1.124 72 I CB 2.151 40.368 38.000 0.361 0.000 1.289 72 I HN 0.791 nan 8.210 nan 0.000 0.441 73 S N 7.255 123.012 115.700 0.095 0.000 2.442 73 S HA 0.780 5.250 4.470 0.000 0.000 0.297 73 S C -0.664 174.088 174.600 0.254 0.000 1.131 73 S CA -0.639 57.541 58.200 -0.033 0.000 1.092 73 S CB 1.144 64.203 63.200 -0.235 0.000 0.998 73 S HN 0.454 nan 8.310 nan 0.000 0.478 74 I N 2.370 123.017 120.570 0.129 0.000 2.545 74 I HA 0.404 4.574 4.170 0.000 0.000 0.292 74 I C -0.975 175.051 176.117 -0.150 0.000 1.040 74 I CA -1.248 60.013 61.300 -0.066 0.000 1.068 74 I CB 2.366 40.133 38.000 -0.389 0.000 1.251 74 I HN 0.387 nan 8.210 nan 0.000 0.424 75 V N 6.074 125.773 119.914 -0.359 0.000 2.350 75 V HA 0.328 4.448 4.120 0.000 0.000 0.276 75 V C -0.685 175.231 176.094 -0.298 0.000 1.028 75 V CA -0.466 61.659 62.300 -0.292 0.000 0.860 75 V CB 0.558 32.139 31.823 -0.404 0.000 0.990 75 V HN 0.438 nan 8.190 nan 0.000 0.453 76 Y N 2.811 123.084 120.300 -0.044 0.000 2.387 76 Y HA 0.560 5.110 4.550 0.000 0.000 0.330 76 Y C 0.460 176.366 175.900 0.010 0.000 1.133 76 Y CA -0.362 57.729 58.100 -0.015 0.000 1.152 76 Y CB 1.678 40.103 38.460 -0.058 0.000 1.215 76 Y HN 0.591 nan 8.280 nan 0.000 0.466 77 E N 1.126 121.494 120.200 0.280 0.000 2.266 77 E HA 0.705 5.055 4.350 0.000 0.000 0.268 77 E C -0.848 175.972 176.600 0.367 0.000 0.879 77 E CA -0.639 55.898 56.400 0.228 0.000 0.762 77 E CB 1.951 31.729 29.700 0.129 0.000 1.199 77 E HN 0.867 nan 8.360 nan 0.000 0.422 78 G N 1.198 110.215 108.800 0.360 0.000 2.322 78 G HA2 0.112 4.072 3.960 0.000 0.000 0.295 78 G HA3 0.112 4.072 3.960 0.000 0.000 0.295 78 G C -1.073 174.005 174.900 0.297 0.000 1.369 78 G CA -0.803 44.501 45.100 0.340 0.000 0.821 78 G HN 0.378 nan 8.290 nan 0.000 0.536 79 T N 1.106 115.758 114.554 0.164 0.000 2.831 79 T HA 0.333 4.683 4.350 0.000 0.000 0.291 79 T C 0.636 175.468 174.700 0.220 0.000 0.981 79 T CA 1.862 64.041 62.100 0.130 0.000 1.174 79 T CB 0.493 69.386 68.868 0.041 0.000 0.929 79 T HN 1.085 nan 8.240 nan 0.000 0.532 80 D N 1.709 122.203 120.400 0.156 0.000 2.772 80 D HA -0.241 4.399 4.640 0.000 0.000 0.233 80 D C 1.179 177.564 176.300 0.141 0.000 1.143 80 D CA 0.813 54.889 54.000 0.127 0.000 0.700 80 D CB -1.059 39.806 40.800 0.108 0.000 1.076 80 D HN 0.688 nan 8.370 nan 0.000 0.430 81 A N -0.347 122.555 122.820 0.137 0.000 1.940 81 A HA -0.141 4.179 4.320 0.000 0.000 0.219 81 A C 2.403 179.852 177.584 -0.225 0.000 1.176 81 A CA 1.544 53.507 52.037 -0.123 0.000 0.631 81 A CB -0.383 18.563 19.000 -0.090 0.000 0.814 81 A HN 0.561 nan 8.150 nan 0.000 0.446 82 I N -1.189 119.333 120.570 -0.081 0.000 2.133 82 I HA -0.209 3.961 4.170 0.000 0.000 0.238 82 I C 2.855 178.926 176.117 -0.076 0.000 1.074 82 I CA 1.610 62.867 61.300 -0.072 0.000 1.342 82 I CB -0.412 37.577 38.000 -0.018 0.000 1.053 82 I HN 0.395 nan 8.210 nan 0.000 0.404 83 S N 0.566 116.245 115.700 -0.035 0.000 2.356 83 S HA -0.158 4.312 4.470 0.000 0.000 0.223 83 S C 2.110 176.691 174.600 -0.032 0.000 1.032 83 S CA 1.274 59.461 58.200 -0.021 0.000 1.005 83 S CB -0.078 63.127 63.200 0.007 0.000 0.867 83 S HN 0.229 nan 8.310 nan 0.000 0.449 84 K N 0.763 121.151 120.400 -0.020 0.000 2.057 84 K HA 0.032 4.352 4.320 0.000 0.000 0.207 84 K C 2.047 178.591 176.600 -0.094 0.000 1.049 84 K CA 1.202 57.501 56.287 0.020 0.000 0.931 84 K CB -0.515 32.129 32.500 0.241 0.000 0.714 84 K HN 0.484 nan 8.250 nan 0.000 0.440 85 I N 0.642 121.037 120.570 -0.291 0.000 2.439 85 I HA -0.184 3.986 4.170 0.000 0.000 0.251 85 I C 2.632 178.646 176.117 -0.171 0.000 1.139 85 I CA 0.587 61.695 61.300 -0.320 0.000 1.438 85 I CB -0.144 37.553 38.000 -0.506 0.000 1.085 85 I HN 0.096 nan 8.210 nan 0.000 0.427 86 R N 1.082 121.503 120.500 -0.132 0.000 2.083 86 R HA -0.144 4.196 4.340 0.000 0.000 0.237 86 R C 2.395 178.661 176.300 -0.056 0.000 1.137 86 R CA 1.581 57.629 56.100 -0.086 0.000 0.951 86 R CB -0.391 29.872 30.300 -0.062 0.000 0.851 86 R HN 0.370 nan 8.270 nan 0.000 0.434 87 R N 0.075 120.550 120.500 -0.042 0.000 2.096 87 R HA -0.126 4.214 4.340 0.000 0.000 0.235 87 R C 2.271 178.558 176.300 -0.021 0.000 1.127 87 R CA 0.945 57.033 56.100 -0.020 0.000 0.968 87 R CB -0.347 29.952 30.300 -0.002 0.000 0.861 87 R HN 0.061 nan 8.270 nan 0.000 0.440 88 L N 1.374 122.577 121.223 -0.033 0.000 2.046 88 L HA -0.201 4.139 4.340 0.000 0.000 0.208 88 L C 2.546 179.394 176.870 -0.036 0.000 1.077 88 L CA 1.722 56.543 54.840 -0.031 0.000 0.747 88 L CB -0.770 41.260 42.059 -0.047 0.000 0.896 88 L HN 0.219 nan 8.230 nan 0.000 0.432 89 Q N -0.719 119.051 119.800 -0.049 0.000 2.061 89 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 89 Q C 1.364 177.352 176.000 -0.020 0.000 0.984 89 Q CA 1.288 57.069 55.803 -0.036 0.000 0.846 89 Q CB -0.184 28.526 28.738 -0.048 0.000 0.902 89 Q HN 0.544 nan 8.270 nan 0.000 0.421 90 G N 1.105 109.893 108.800 -0.020 0.000 2.582 90 G HA2 -0.396 3.564 3.960 0.000 0.000 0.288 90 G HA3 -0.396 3.564 3.960 0.000 0.000 0.288 90 G C -0.330 174.565 174.900 -0.007 0.000 1.247 90 G CA 0.327 45.420 45.100 -0.011 0.000 0.972 90 G HN 0.840 nan 8.290 nan 0.000 0.557 91 N N -1.681 117.015 118.700 -0.007 0.000 2.732 91 N HA 0.546 5.286 4.740 0.000 0.000 0.259 91 N C 1.056 176.559 175.510 -0.011 0.000 1.402 91 N CA -0.247 52.798 53.050 -0.008 0.000 0.829 91 N CB 0.684 39.167 38.487 -0.006 0.000 1.495 91 N HN 1.359 nan 8.380 nan 0.000 0.511 92 I N -2.317 118.244 120.570 -0.016 0.000 2.916 92 I HA 0.033 4.203 4.170 0.000 0.000 0.267 92 I C 0.425 176.533 176.117 -0.015 0.000 1.263 92 I CA 0.941 62.230 61.300 -0.018 0.000 1.471 92 I CB -0.331 37.653 38.000 -0.027 0.000 1.089 92 I HN 0.411 nan 8.210 nan 0.000 0.468 93 L N 1.127 122.342 121.223 -0.013 0.000 2.477 93 L HA 0.111 4.452 4.340 0.000 0.000 0.220 93 L C 0.993 177.858 176.870 -0.008 0.000 1.106 93 L CA 0.532 55.366 54.840 -0.010 0.000 0.851 93 L CB -0.063 41.990 42.059 -0.009 0.000 0.994 93 L HN 0.413 nan 8.230 nan 0.000 0.462 94 T N -1.768 112.782 114.554 -0.007 0.000 2.947 94 T HA 0.447 4.797 4.350 0.000 0.000 0.337 94 T C -2.599 172.098 174.700 -0.006 0.000 1.139 94 T CA -2.200 59.897 62.100 -0.005 0.000 0.992 94 T CB 1.069 69.935 68.868 -0.004 0.000 1.043 94 T HN -0.233 nan 8.240 nan 0.000 0.498 95 P HA 0.390 nan 4.420 nan 0.000 0.269 95 P C 1.267 178.564 177.300 -0.005 0.000 1.215 95 P CA 0.915 64.011 63.100 -0.005 0.000 0.780 95 P CB 0.343 32.041 31.700 -0.005 0.000 0.898 96 G N -0.060 108.737 108.800 -0.005 0.000 2.232 96 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 96 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 96 G C 0.351 175.248 174.900 -0.005 0.000 0.996 96 G CA 0.345 45.442 45.100 -0.004 0.000 0.626 96 G HN 0.860 nan 8.290 nan 0.000 0.509 97 T N -1.234 113.317 114.554 -0.006 0.000 2.936 97 T HA 0.747 5.097 4.350 0.000 0.000 0.282 97 T C 1.694 176.389 174.700 -0.009 0.000 1.003 97 T CA -0.168 61.928 62.100 -0.008 0.000 1.005 97 T CB 1.690 70.553 68.868 -0.008 0.000 1.097 97 T HN 0.194 nan 8.240 nan 0.000 0.532 98 I N 0.286 120.850 120.570 -0.011 0.000 2.127 98 I HA -0.158 4.012 4.170 0.000 0.000 0.241 98 I C 3.119 179.233 176.117 -0.005 0.000 1.075 98 I CA 1.406 62.700 61.300 -0.009 0.000 1.334 98 I CB -0.344 37.650 38.000 -0.011 0.000 1.040 98 I HN 0.644 nan 8.210 nan 0.000 0.405 99 R N 0.499 120.996 120.500 -0.004 0.000 2.090 99 R HA -0.062 4.278 4.340 0.000 0.000 0.228 99 R C 2.426 178.721 176.300 -0.008 0.000 1.110 99 R CA 1.234 57.332 56.100 -0.004 0.000 0.973 99 R CB -0.596 29.702 30.300 -0.003 0.000 0.869 99 R HN 0.467 nan 8.270 nan 0.000 0.440 100 G N 0.975 109.771 108.800 -0.008 0.000 2.422 100 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 100 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 100 G C 0.826 175.721 174.900 -0.008 0.000 1.146 100 G CA 0.919 46.014 45.100 -0.008 0.000 0.769 100 G HN 0.214 nan 8.290 nan 0.000 0.547 101 D N -0.136 120.259 120.400 -0.007 0.000 2.213 101 D HA 0.080 4.720 4.640 0.000 0.000 0.205 101 D C 2.341 178.638 176.300 -0.006 0.000 0.961 101 D CA 0.553 54.549 54.000 -0.006 0.000 0.853 101 D CB 0.220 41.016 40.800 -0.006 0.000 0.967 101 D HN 0.361 nan 8.370 nan 0.000 0.496 102 L N -0.881 120.339 121.223 -0.006 0.000 2.840 102 L HA 0.422 4.762 4.340 0.000 0.000 0.249 102 L C 0.602 177.469 176.870 -0.004 0.000 1.119 102 L CA -0.172 54.666 54.840 -0.004 0.000 0.930 102 L CB 0.668 42.725 42.059 -0.002 0.000 1.295 102 L HN -0.174 nan 8.230 nan 0.000 0.534 103 A N 0.268 123.083 122.820 -0.007 0.000 2.356 103 A HA 0.673 4.993 4.320 0.000 0.000 0.323 103 A C -0.439 177.131 177.584 -0.022 0.000 1.119 103 A CA -0.241 51.788 52.037 -0.013 0.000 0.790 103 A CB 1.238 20.231 19.000 -0.011 0.000 1.273 103 A HN 0.097 nan 8.150 nan 0.000 0.452 104 N N 0.206 118.886 118.700 -0.033 0.000 2.595 104 N HA 0.227 4.967 4.740 0.000 0.000 0.291 104 N C -1.704 173.773 175.510 -0.055 0.000 1.706 104 N CA -0.052 52.975 53.050 -0.038 0.000 0.867 104 N CB 0.496 38.965 38.487 -0.029 0.000 1.414 104 N HN 0.702 nan 8.380 nan 0.000 0.492 105 D N -0.793 119.563 120.400 -0.073 0.000 2.756 105 D HA 0.258 4.898 4.640 0.000 0.000 0.226 105 D C 0.520 176.747 176.300 -0.122 0.000 1.186 105 D CA -0.611 53.326 54.000 -0.105 0.000 0.845 105 D CB 1.514 42.228 40.800 -0.142 0.000 1.610 105 D HN -0.020 nan 8.370 nan 0.000 0.465 106 I N 2.380 122.870 120.570 -0.134 0.000 2.676 106 I HA 0.055 4.225 4.170 0.000 0.000 0.259 106 I C 1.789 177.779 176.117 -0.211 0.000 1.194 106 I CA 1.261 62.468 61.300 -0.155 0.000 1.473 106 I CB -0.023 37.888 38.000 -0.149 0.000 1.096 106 I HN 0.430 nan 8.210 nan 0.000 0.443 107 R N 0.244 120.591 120.500 -0.254 0.000 2.119 107 R HA 0.167 4.507 4.340 0.000 0.000 0.202 107 R C 0.367 176.385 176.300 -0.471 0.000 1.114 107 R CA 0.037 55.929 56.100 -0.346 0.000 1.089 107 R CB 0.086 30.157 30.300 -0.383 0.000 1.000 107 R HN 0.252 nan 8.270 nan 0.000 0.487 108 E N 2.528 122.404 120.200 -0.540 0.000 1.802 108 E HA 0.012 4.362 4.350 0.000 0.000 0.265 108 E C -0.761 175.741 176.600 -0.163 0.000 1.168 108 E CA -0.144 55.938 56.400 -0.530 0.000 1.033 108 E CB 0.347 29.755 29.700 -0.487 0.000 1.095 108 E HN 0.391 nan 8.360 nan 0.000 0.436 109 N N 3.488 122.162 118.700 -0.044 0.000 2.365 109 N HA 0.106 4.846 4.740 0.000 0.000 0.257 109 N C 0.610 176.165 175.510 0.076 0.000 1.287 109 N CA -0.335 52.720 53.050 0.009 0.000 0.882 109 N CB 0.109 38.589 38.487 -0.012 0.000 1.250 109 N HN 0.436 nan 8.380 nan 0.000 0.507 110 L N -1.719 119.585 121.223 0.135 0.000 3.737 110 L HA -0.270 4.070 4.340 0.000 0.000 0.370 110 L C -0.008 176.936 176.870 0.123 0.000 0.709 110 L CA 1.709 56.624 54.840 0.126 0.000 2.983 110 L CB -0.989 41.109 42.059 0.064 0.000 0.704 110 L HN 0.458 nan 8.230 nan 0.000 0.728 111 I N -1.109 119.533 120.570 0.119 0.000 2.692 111 I HA 0.406 4.576 4.170 0.000 0.000 0.293 111 I C -0.668 175.543 176.117 0.157 0.000 1.200 111 I CA -0.663 60.704 61.300 0.112 0.000 1.036 111 I CB 1.933 39.969 38.000 0.059 0.000 1.258 111 I HN 0.171 nan 8.210 nan 0.000 0.421 112 H N 6.628 125.750 119.070 0.087 0.000 2.457 112 H HA 0.846 5.402 4.556 0.000 0.000 0.335 112 H C -1.260 174.122 175.328 0.091 0.000 1.115 112 H CA -0.216 55.907 56.048 0.124 0.000 1.219 112 H CB 1.755 31.616 29.762 0.166 0.000 1.471 112 H HN 0.697 nan 8.280 nan 0.000 0.491 113 A N 3.582 126.020 122.820 -0.636 0.000 2.393 113 A HA 0.479 4.799 4.320 0.000 0.000 0.306 113 A C -0.509 176.708 177.584 -0.611 0.000 1.050 113 A CA -0.817 50.936 52.037 -0.474 0.000 0.724 113 A CB 1.202 20.076 19.000 -0.210 0.000 1.248 113 A HN 0.784 nan 8.150 nan 0.000 0.424 114 S N 1.192 116.749 115.700 -0.239 0.000 2.558 114 S HA 0.141 4.611 4.470 0.000 0.000 0.291 114 S C 0.575 175.145 174.600 -0.050 0.000 1.306 114 S CA 0.693 58.880 58.200 -0.023 0.000 1.056 114 S CB 0.448 63.699 63.200 0.085 0.000 0.836 114 S HN 0.801 nan 8.310 nan 0.000 0.504 115 D N -0.514 119.888 120.400 0.004 0.000 2.398 115 D HA 0.116 4.757 4.640 0.000 0.000 0.210 115 D C 0.330 176.640 176.300 0.017 0.000 1.094 115 D CA -0.142 53.861 54.000 0.004 0.000 0.839 115 D CB 0.026 40.843 40.800 0.028 0.000 0.963 115 D HN 0.413 nan 8.370 nan 0.000 0.506 116 S N -1.429 114.286 115.700 0.025 0.000 2.588 116 S HA 0.283 4.753 4.470 0.000 0.000 0.269 116 S C 0.555 175.173 174.600 0.029 0.000 1.157 116 S CA -0.806 57.409 58.200 0.025 0.000 0.824 116 S CB 1.756 64.973 63.200 0.028 0.000 1.126 116 S HN -0.120 nan 8.310 nan 0.000 0.464 117 E N 0.840 121.056 120.200 0.027 0.000 2.058 117 E HA -0.187 4.163 4.350 0.000 0.000 0.194 117 E C 0.750 177.371 176.600 0.034 0.000 0.997 117 E CA 1.709 58.127 56.400 0.030 0.000 0.801 117 E CB -0.242 29.473 29.700 0.026 0.000 0.746 117 E HN 0.643 nan 8.360 nan 0.000 0.450 118 D N 0.630 121.048 120.400 0.030 0.000 2.097 118 D HA -0.120 4.520 4.640 0.000 0.000 0.195 118 D C 2.301 178.622 176.300 0.035 0.000 0.989 118 D CA 1.692 55.709 54.000 0.029 0.000 0.827 118 D CB -0.259 40.553 40.800 0.020 0.000 0.966 118 D HN 0.148 nan 8.370 nan 0.000 0.456 119 S N 0.935 116.659 115.700 0.039 0.000 2.399 119 S HA -0.059 4.411 4.470 0.000 0.000 0.231 119 S C 2.179 176.826 174.600 0.078 0.000 1.022 119 S CA 1.143 59.372 58.200 0.049 0.000 0.983 119 S CB -0.219 63.015 63.200 0.057 0.000 0.803 119 S HN 0.247 nan 8.310 nan 0.000 0.480 120 A N 1.905 124.772 122.820 0.079 0.000 1.858 120 A HA 0.064 4.384 4.320 0.000 0.000 0.216 120 A C 2.447 180.096 177.584 0.107 0.000 1.190 120 A CA 1.653 53.750 52.037 0.100 0.000 0.617 120 A CB -1.307 17.736 19.000 0.072 0.000 0.827 120 A HN 0.428 nan 8.150 nan 0.000 0.443 121 V N 0.732 120.693 119.914 0.079 0.000 2.252 121 V HA -0.313 3.807 4.120 0.000 0.000 0.249 121 V C 2.441 178.586 176.094 0.084 0.000 1.056 121 V CA 2.660 65.004 62.300 0.075 0.000 1.022 121 V CB -0.871 30.983 31.823 0.052 0.000 0.641 121 V HN 0.681 nan 8.190 nan 0.000 0.445 122 D N -0.190 120.251 120.400 0.068 0.000 2.084 122 D HA -0.181 4.459 4.640 0.000 0.000 0.194 122 D C 2.223 178.575 176.300 0.087 0.000 0.990 122 D CA 1.759 55.791 54.000 0.053 0.000 0.826 122 D CB -0.143 40.670 40.800 0.022 0.000 0.971 122 D HN 0.574 nan 8.370 nan 0.000 0.453 123 E N -0.321 119.958 120.200 0.132 0.000 2.110 123 E HA -0.132 4.218 4.350 0.000 0.000 0.193 123 E C 2.421 179.261 176.600 0.400 0.000 0.988 123 E CA 0.574 57.132 56.400 0.263 0.000 0.804 123 E CB -0.051 29.835 29.700 0.310 0.000 0.745 123 E HN 0.399 nan 8.360 nan 0.000 0.458 124 I N 1.260 122.023 120.570 0.321 0.000 2.208 124 I HA -0.298 3.872 4.170 0.000 0.000 0.245 124 I C 2.620 178.949 176.117 0.353 0.000 1.097 124 I CA 1.447 62.972 61.300 0.375 0.000 1.363 124 I CB -0.355 37.782 38.000 0.228 0.000 1.051 124 I HN 0.148 nan 8.210 nan 0.000 0.413 125 S N 0.700 116.522 115.700 0.204 0.000 2.428 125 S HA -0.059 4.411 4.470 0.000 0.000 0.230 125 S C 1.929 176.566 174.600 0.061 0.000 1.014 125 S CA 0.624 58.903 58.200 0.131 0.000 0.957 125 S CB -0.658 62.587 63.200 0.075 0.000 0.784 125 S HN 0.408 nan 8.310 nan 0.000 0.499 126 I N -0.419 120.153 120.570 0.004 0.000 2.202 126 I HA -0.085 4.085 4.170 0.000 0.000 0.242 126 I C 2.213 178.105 176.117 -0.375 0.000 1.091 126 I CA 1.435 62.584 61.300 -0.251 0.000 1.368 126 I CB -0.278 37.483 38.000 -0.399 0.000 1.058 126 I HN 0.355 nan 8.210 nan 0.000 0.410 127 W N -0.536 120.756 121.300 -0.014 0.000 2.704 127 W HA 0.104 4.764 4.660 0.000 0.000 0.266 127 W C 0.491 176.740 176.519 -0.449 0.000 1.266 127 W CA -0.074 57.139 57.345 -0.221 0.000 1.377 127 W CB 0.106 29.418 29.460 -0.246 0.000 1.082 127 W HN -0.130 nan 8.180 nan 0.000 0.608 128 F N 0.885 121.009 119.950 0.289 0.000 2.584 128 F HA 0.305 4.832 4.527 0.000 0.000 0.328 128 F C -1.588 174.283 175.800 0.118 0.000 1.407 128 F CA -2.112 56.007 58.000 0.198 0.000 1.145 128 F CB 0.431 39.534 39.000 0.171 0.000 1.440 128 F HN -0.280 nan 8.300 nan 0.000 0.580 129 P HA -0.172 nan 4.420 nan 0.000 0.218 129 P C 0.637 178.004 177.300 0.113 0.000 1.149 129 P CA 1.190 64.356 63.100 0.110 0.000 0.817 129 P CB 0.195 31.924 31.700 0.049 0.000 0.785 130 E N 0.000 120.278 120.200 0.129 0.000 2.725 130 E HA 0.000 4.350 4.350 0.000 0.000 0.291 130 E CA 0.000 56.463 56.400 0.105 0.000 0.976 130 E CB 0.000 29.762 29.700 0.104 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440