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 3eic_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 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 0.000 174.930 174.900 0.050 0.000 0.946 0 G CA 0.000 45.121 45.100 0.034 0.000 0.502 1 L N 1.004 122.257 121.223 0.049 0.000 2.525 1 L HA 0.287 4.627 4.340 0.000 0.000 0.278 1 L C 0.582 177.494 176.870 0.070 0.000 1.218 1 L CA 0.483 55.362 54.840 0.066 0.000 0.878 1 L CB 0.341 42.433 42.059 0.054 0.000 1.127 1 L HN 0.479 nan 8.230 nan 0.000 0.492 2 Q N 3.378 123.234 119.800 0.094 0.000 2.495 2 Q HA 0.598 4.938 4.340 0.000 0.000 0.287 2 Q C -1.221 174.831 176.000 0.086 0.000 1.078 2 Q CA -1.104 54.746 55.803 0.077 0.000 0.793 2 Q CB 2.974 31.754 28.738 0.070 0.000 1.459 2 Q HN 0.516 nan 8.270 nan 0.000 0.422 3 R N 0.312 120.850 120.500 0.063 0.000 2.740 3 R HA 0.686 5.026 4.340 0.000 0.000 0.282 3 R C -0.723 175.608 176.300 0.052 0.000 0.969 3 R CA -0.651 55.484 56.100 0.059 0.000 0.918 3 R CB 2.233 32.554 30.300 0.036 0.000 1.175 3 R HN 0.573 nan 8.270 nan 0.000 0.464 4 T N 0.976 115.564 114.554 0.056 0.000 2.883 4 T HA 0.511 4.861 4.350 0.000 0.000 0.296 4 T C -1.641 173.118 174.700 0.097 0.000 1.117 4 T CA -0.691 61.445 62.100 0.060 0.000 1.006 4 T CB 1.633 70.504 68.868 0.004 0.000 1.191 4 T HN 0.383 nan 8.240 nan 0.000 0.508 5 L N 3.433 124.738 121.223 0.137 0.000 2.296 5 L HA 0.823 5.163 4.340 0.000 0.000 0.286 5 L C -1.176 175.808 176.870 0.189 0.000 1.023 5 L CA -0.380 54.568 54.840 0.180 0.000 0.812 5 L CB 1.353 43.577 42.059 0.275 0.000 1.223 5 L HN 0.458 nan 8.230 nan 0.000 0.421 6 V N 6.194 126.199 119.914 0.153 0.000 2.513 6 V HA 0.487 4.607 4.120 0.000 0.000 0.299 6 V C -0.194 175.914 176.094 0.023 0.000 1.035 6 V CA -0.580 61.809 62.300 0.149 0.000 0.889 6 V CB 1.851 33.837 31.823 0.273 0.000 0.988 6 V HN 0.603 nan 8.190 nan 0.000 0.440 7 L N 5.266 126.487 121.223 -0.004 0.000 2.322 7 L HA 0.585 4.925 4.340 0.000 0.000 0.281 7 L C -0.836 176.022 176.870 -0.020 0.000 1.014 7 L CA -0.711 54.027 54.840 -0.170 0.000 0.815 7 L CB 1.851 43.670 42.059 -0.401 0.000 1.247 7 L HN 0.368 nan 8.230 nan 0.000 0.421 8 I N 3.211 123.786 120.570 0.009 0.000 2.312 8 I HA 0.299 4.469 4.170 0.000 0.000 0.290 8 I C 0.354 176.549 176.117 0.130 0.000 1.008 8 I CA -0.470 60.876 61.300 0.077 0.000 1.226 8 I CB 1.017 39.068 38.000 0.085 0.000 1.371 8 I HN 0.585 nan 8.210 nan 0.000 0.468 9 K N 7.302 127.765 120.400 0.105 0.000 2.107 9 K HA 0.273 4.593 4.320 0.000 0.000 0.251 9 K C -1.509 175.193 176.600 0.170 0.000 1.012 9 K CA -1.332 54.994 56.287 0.065 0.000 0.920 9 K CB 0.563 33.138 32.500 0.125 0.000 1.033 9 K HN 0.190 nan 8.250 nan 0.000 0.478 10 P HA -0.206 nan 4.420 nan 0.000 0.219 10 P C 0.461 177.939 177.300 0.297 0.000 1.146 10 P CA 1.279 64.436 63.100 0.093 0.000 0.808 10 P CB 0.074 31.643 31.700 -0.217 0.000 0.779 11 D N -0.125 120.513 120.400 0.396 0.000 2.178 11 D HA -0.135 4.505 4.640 0.000 0.000 0.201 11 D C 1.772 178.190 176.300 0.197 0.000 0.980 11 D CA 1.408 55.609 54.000 0.335 0.000 0.842 11 D CB -1.070 39.918 40.800 0.315 0.000 0.948 11 D HN 0.116 nan 8.370 nan 0.000 0.472 12 A N 0.245 123.158 122.820 0.155 0.000 1.902 12 A HA -0.080 4.240 4.320 0.000 0.000 0.217 12 A C 2.079 179.617 177.584 -0.076 0.000 1.181 12 A CA 1.071 53.102 52.037 -0.009 0.000 0.623 12 A CB -1.062 17.864 19.000 -0.124 0.000 0.818 12 A HN 0.212 nan 8.150 nan 0.000 0.443 13 F N -0.253 119.744 119.950 0.079 0.000 2.163 13 F HA -0.080 4.447 4.527 0.000 0.000 0.297 13 F C 2.485 178.328 175.800 0.072 0.000 1.094 13 F CA 1.401 59.450 58.000 0.082 0.000 1.290 13 F CB -0.259 38.800 39.000 0.099 0.000 1.017 13 F HN 0.179 nan 8.300 nan 0.000 0.483 14 E N 0.859 121.217 120.200 0.264 0.000 2.097 14 E HA -0.197 4.153 4.350 0.000 0.000 0.196 14 E C 1.903 178.569 176.600 0.109 0.000 1.000 14 E CA 1.339 57.840 56.400 0.168 0.000 0.804 14 E CB -0.113 29.682 29.700 0.158 0.000 0.740 14 E HN 0.381 nan 8.360 nan 0.000 0.454 15 R N -0.533 120.019 120.500 0.086 0.000 2.334 15 R HA 0.143 4.483 4.340 0.000 0.000 0.216 15 R C 0.347 176.661 176.300 0.023 0.000 0.905 15 R CA 0.348 56.476 56.100 0.047 0.000 1.064 15 R CB 0.376 30.699 30.300 0.037 0.000 1.046 15 R HN -0.086 nan 8.270 nan 0.000 0.508 16 S N 0.678 116.389 115.700 0.019 0.000 3.706 16 S HA -0.124 4.346 4.470 0.000 0.000 0.363 16 S C 0.407 174.981 174.600 -0.044 0.000 0.999 16 S CA 0.392 58.586 58.200 -0.010 0.000 1.143 16 S CB -1.222 61.984 63.200 0.010 0.000 0.902 16 S HN 0.397 nan 8.310 nan 0.000 0.476 17 L N -0.564 120.613 121.223 -0.078 0.000 2.808 17 L HA 0.163 4.503 4.340 0.000 0.000 0.246 17 L C 1.881 178.677 176.870 -0.122 0.000 1.153 17 L CA -0.051 54.744 54.840 -0.076 0.000 0.956 17 L CB 0.206 42.238 42.059 -0.046 0.000 1.270 17 L HN 0.324 nan 8.230 nan 0.000 0.528 18 V N 0.725 120.510 119.914 -0.216 0.000 2.255 18 V HA -0.332 3.788 4.120 0.000 0.000 0.247 18 V C 2.723 178.741 176.094 -0.127 0.000 1.051 18 V CA 2.296 64.429 62.300 -0.278 0.000 1.018 18 V CB -0.693 30.840 31.823 -0.484 0.000 0.641 18 V HN 0.555 nan 8.190 nan 0.000 0.445 19 A N -0.164 122.604 122.820 -0.086 0.000 1.968 19 A HA -0.203 4.117 4.320 0.000 0.000 0.217 19 A C 2.180 179.750 177.584 -0.024 0.000 1.169 19 A CA 1.740 53.755 52.037 -0.037 0.000 0.638 19 A CB -0.478 18.506 19.000 -0.026 0.000 0.812 19 A HN 0.600 nan 8.150 nan 0.000 0.446 20 E N 0.490 120.671 120.200 -0.033 0.000 2.085 20 E HA -0.181 4.169 4.350 0.000 0.000 0.194 20 E C 1.613 178.202 176.600 -0.019 0.000 0.994 20 E CA 1.775 58.161 56.400 -0.023 0.000 0.801 20 E CB -0.394 29.291 29.700 -0.025 0.000 0.743 20 E HN 0.642 nan 8.360 nan 0.000 0.453 21 I N -0.268 120.286 120.570 -0.027 0.000 2.233 21 I HA -0.222 3.948 4.170 0.000 0.000 0.243 21 I C 2.513 178.630 176.117 0.001 0.000 1.093 21 I CA 1.093 62.382 61.300 -0.018 0.000 1.380 21 I CB -0.220 37.767 38.000 -0.022 0.000 1.067 21 I HN 0.193 nan 8.210 nan 0.000 0.413 22 M N 0.210 119.823 119.600 0.022 0.000 2.159 22 M HA -0.113 4.367 4.480 0.000 0.000 0.263 22 M C 2.352 178.682 176.300 0.050 0.000 1.063 22 M CA 1.902 57.247 55.300 0.076 0.000 1.110 22 M CB -0.781 31.879 32.600 0.100 0.000 1.374 22 M HN 0.376 nan 8.290 nan 0.000 0.411 23 G N 0.144 108.958 108.800 0.024 0.000 2.422 23 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 23 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 23 G C 1.636 176.539 174.900 0.005 0.000 1.146 23 G CA 0.661 45.771 45.100 0.017 0.000 0.769 23 G HN 0.381 nan 8.290 nan 0.000 0.547 24 R N -0.272 120.224 120.500 -0.007 0.000 2.092 24 R HA 0.110 4.450 4.340 0.000 0.000 0.231 24 R C 2.529 178.816 176.300 -0.022 0.000 1.119 24 R CA 0.932 57.023 56.100 -0.014 0.000 0.970 24 R CB -0.259 30.029 30.300 -0.020 0.000 0.864 24 R HN 0.407 nan 8.270 nan 0.000 0.440 25 I N 0.086 120.618 120.570 -0.064 0.000 2.353 25 I HA -0.189 3.981 4.170 0.000 0.000 0.248 25 I C 2.447 178.549 176.117 -0.024 0.000 1.119 25 I CA 1.054 62.271 61.300 -0.138 0.000 1.417 25 I CB -0.283 37.431 38.000 -0.476 0.000 1.078 25 I HN 0.245 nan 8.210 nan 0.000 0.421 26 E N 1.611 121.817 120.200 0.009 0.000 2.077 26 E HA -0.218 4.132 4.350 0.000 0.000 0.193 26 E C 2.058 178.673 176.600 0.025 0.000 0.989 26 E CA 1.062 57.494 56.400 0.055 0.000 0.800 26 E CB 0.195 29.936 29.700 0.069 0.000 0.746 26 E HN 0.262 nan 8.360 nan 0.000 0.452 27 K N 0.527 120.935 120.400 0.013 0.000 2.211 27 K HA -0.132 4.188 4.320 0.000 0.000 0.203 27 K C 1.818 178.408 176.600 -0.017 0.000 1.050 27 K CA 0.744 57.030 56.287 -0.003 0.000 0.945 27 K CB -0.058 32.441 32.500 -0.002 0.000 0.732 27 K HN 0.018 nan 8.250 nan 0.000 0.451 28 K N 1.101 121.504 120.400 0.005 0.000 2.522 28 K HA -0.011 4.309 4.320 0.000 0.000 0.194 28 K C 0.055 176.531 176.600 -0.206 0.000 1.026 28 K CA 0.162 56.437 56.287 -0.021 0.000 1.119 28 K CB -0.182 32.394 32.500 0.128 0.000 0.856 28 K HN 0.157 nan 8.250 nan 0.000 0.513 29 N N -0.695 117.907 118.700 -0.163 0.000 2.829 29 N HA -0.182 4.558 4.740 0.000 0.000 0.250 29 N C -1.144 174.156 175.510 -0.349 0.000 1.090 29 N CA -0.049 52.858 53.050 -0.239 0.000 0.781 29 N CB -0.879 37.447 38.487 -0.270 0.000 1.124 29 N HN 0.061 nan 8.380 nan 0.000 0.559 30 F N 1.076 121.004 119.950 -0.037 0.000 2.384 30 F HA 0.415 4.942 4.527 0.000 0.000 0.338 30 F C 0.833 176.698 175.800 0.108 0.000 1.103 30 F CA -0.223 57.774 58.000 -0.005 0.000 1.157 30 F CB 1.051 39.972 39.000 -0.131 0.000 1.167 30 F HN -0.208 nan 8.300 nan 0.000 0.529 31 K N 2.810 123.427 120.400 0.363 0.000 2.182 31 K HA 0.495 4.815 4.320 0.000 0.000 0.262 31 K C -0.685 176.090 176.600 0.291 0.000 0.957 31 K CA -0.377 56.067 56.287 0.262 0.000 0.842 31 K CB 1.165 33.748 32.500 0.138 0.000 1.099 31 K HN 0.444 nan 8.250 nan 0.000 0.438 32 I N 3.500 124.164 120.570 0.156 0.000 2.452 32 I HA -0.025 4.145 4.170 0.000 0.000 0.287 32 I C 0.884 176.962 176.117 -0.065 0.000 1.079 32 I CA -0.089 61.171 61.300 -0.067 0.000 1.387 32 I CB 0.820 38.770 38.000 -0.084 0.000 1.404 32 I HN 0.384 nan 8.210 nan 0.000 0.522 33 V N 4.499 124.335 119.914 -0.130 0.000 2.672 33 V HA 0.050 4.170 4.120 0.000 0.000 0.242 33 V C 0.627 176.616 176.094 -0.176 0.000 1.059 33 V CA 0.992 63.222 62.300 -0.117 0.000 1.081 33 V CB 0.497 32.254 31.823 -0.110 0.000 0.752 33 V HN 0.892 nan 8.190 nan 0.000 0.472 34 S N -0.605 114.915 115.700 -0.299 0.000 2.570 34 S HA 0.779 5.249 4.470 0.000 0.000 0.270 34 S C -0.952 173.502 174.600 -0.243 0.000 1.149 34 S CA -0.619 57.399 58.200 -0.302 0.000 0.837 34 S CB 2.641 65.538 63.200 -0.504 0.000 1.124 34 S HN 0.214 nan 8.310 nan 0.000 0.465 35 M N 1.052 120.705 119.600 0.089 0.000 2.471 35 M HA 0.590 5.070 4.480 0.000 0.000 0.284 35 M C -2.534 173.951 176.300 0.309 0.000 1.203 35 M CA -0.284 55.158 55.300 0.237 0.000 0.915 35 M CB 1.978 34.614 32.600 0.059 0.000 1.734 35 M HN 0.874 nan 8.290 nan 0.000 0.485 36 K N 2.932 123.495 120.400 0.271 0.000 2.501 36 K HA 0.457 4.777 4.320 0.000 0.000 0.252 36 K C -1.959 174.628 176.600 -0.022 0.000 0.934 36 K CA -0.569 55.717 56.287 -0.003 0.000 0.797 36 K CB 2.769 35.105 32.500 -0.273 0.000 1.270 36 K HN 0.573 nan 8.250 nan 0.000 0.431 37 F N 2.393 122.189 119.950 -0.257 0.000 2.410 37 F HA 0.452 4.979 4.527 0.000 0.000 0.349 37 F C -1.289 174.286 175.800 -0.374 0.000 1.117 37 F CA -0.462 57.438 58.000 -0.166 0.000 1.104 37 F CB 0.621 39.571 39.000 -0.083 0.000 1.122 37 F HN 0.455 nan 8.300 nan 0.000 0.483 38 W N 5.653 126.459 121.300 -0.823 0.000 2.336 38 W HA 0.318 4.978 4.660 0.000 0.000 0.315 38 W C 1.081 176.970 176.519 -1.050 0.000 1.016 38 W CA -0.590 56.348 57.345 -0.677 0.000 1.318 38 W CB 1.370 30.624 29.460 -0.344 0.000 1.247 38 W HN 0.642 nan 8.180 nan 0.000 0.414 39 S N 1.196 116.472 115.700 -0.707 0.000 2.400 39 S HA -0.146 4.324 4.470 0.000 0.000 0.232 39 S C 0.616 175.046 174.600 -0.283 0.000 1.025 39 S CA 0.968 58.882 58.200 -0.477 0.000 0.993 39 S CB 0.121 63.274 63.200 -0.079 0.000 0.808 39 S HN 0.478 nan 8.310 nan 0.000 0.478 40 K N 0.390 120.696 120.400 -0.157 0.000 2.616 40 K HA 0.562 4.882 4.320 0.000 0.000 0.255 40 K C -1.275 175.309 176.600 -0.026 0.000 0.995 40 K CA -0.382 55.840 56.287 -0.108 0.000 0.860 40 K CB 1.647 34.103 32.500 -0.073 0.000 1.264 40 K HN 0.223 nan 8.250 nan 0.000 0.451 41 A N 4.684 127.449 122.820 -0.091 0.000 2.425 41 A HA 0.427 4.747 4.320 0.000 0.000 0.249 41 A C -2.358 175.128 177.584 -0.164 0.000 1.084 41 A CA -1.123 50.814 52.037 -0.167 0.000 0.781 41 A CB -0.216 18.606 19.000 -0.297 0.000 1.019 41 A HN 0.471 nan 8.150 nan 0.000 0.490 42 P HA 0.119 nan 4.420 nan 0.000 0.267 42 P C 0.829 178.013 177.300 -0.193 0.000 1.205 42 P CA -0.106 62.895 63.100 -0.164 0.000 0.765 42 P CB 0.546 32.142 31.700 -0.174 0.000 0.828 43 R N 4.807 125.231 120.500 -0.126 0.000 2.119 43 R HA -0.248 4.092 4.340 0.000 0.000 0.246 43 R C 1.910 178.143 176.300 -0.112 0.000 1.146 43 R CA 2.215 58.251 56.100 -0.107 0.000 0.962 43 R CB -0.466 29.793 30.300 -0.068 0.000 0.863 43 R HN 0.588 nan 8.270 nan 0.000 0.442 44 N N 0.063 118.689 118.700 -0.123 0.000 2.244 44 N HA -0.184 4.556 4.740 0.000 0.000 0.183 44 N C 1.584 176.973 175.510 -0.201 0.000 1.016 44 N CA 1.123 54.101 53.050 -0.120 0.000 0.866 44 N CB -0.184 38.239 38.487 -0.108 0.000 0.980 44 N HN 0.188 nan 8.380 nan 0.000 0.430 45 L N 1.410 122.424 121.223 -0.348 0.000 2.046 45 L HA -0.030 4.310 4.340 0.000 0.000 0.208 45 L C 2.490 179.078 176.870 -0.471 0.000 1.077 45 L CA 0.922 55.388 54.840 -0.625 0.000 0.747 45 L CB -0.722 40.696 42.059 -1.070 0.000 0.896 45 L HN 0.175 nan 8.230 nan 0.000 0.432 46 I N -0.463 119.960 120.570 -0.246 0.000 2.142 46 I HA -0.263 3.907 4.170 0.000 0.000 0.240 46 I C 2.421 178.588 176.117 0.083 0.000 1.078 46 I CA 1.277 62.564 61.300 -0.022 0.000 1.343 46 I CB -1.164 36.822 38.000 -0.024 0.000 1.046 46 I HN 0.390 nan 8.210 nan 0.000 0.405 47 E N 0.355 120.588 120.200 0.055 0.000 2.077 47 E HA -0.253 4.097 4.350 0.000 0.000 0.193 47 E C 2.204 178.928 176.600 0.208 0.000 0.989 47 E CA 1.074 57.614 56.400 0.232 0.000 0.800 47 E CB -0.160 29.667 29.700 0.211 0.000 0.746 47 E HN 0.561 nan 8.360 nan 0.000 0.452 48 Q N -0.308 119.511 119.800 0.032 0.000 2.050 48 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 48 Q C 2.132 178.128 176.000 -0.007 0.000 0.980 48 Q CA 1.628 57.418 55.803 -0.022 0.000 0.840 48 Q CB -0.200 28.455 28.738 -0.139 0.000 0.898 48 Q HN 0.382 nan 8.270 nan 0.000 0.424 49 H N -0.721 118.270 119.070 -0.132 0.000 2.319 49 H HA -0.165 4.391 4.556 0.000 0.000 0.299 49 H C 0.426 175.645 175.328 -0.183 0.000 1.092 49 H CA 1.711 57.650 56.048 -0.182 0.000 1.302 49 H CB 0.025 29.678 29.762 -0.181 0.000 1.373 49 H HN 0.255 nan 8.280 nan 0.000 0.497 50 Y N 1.045 121.481 120.300 0.228 0.000 2.645 50 Y HA 0.087 4.637 4.550 0.000 0.000 0.307 50 Y C 1.764 177.950 175.900 0.477 0.000 1.151 50 Y CA -0.308 58.004 58.100 0.353 0.000 1.291 50 Y CB 0.144 38.786 38.460 0.304 0.000 1.135 50 Y HN 0.343 nan 8.280 nan 0.000 0.523 51 K N 0.017 120.615 120.400 0.330 0.000 2.113 51 K HA -0.258 4.062 4.320 0.000 0.000 0.208 51 K C 0.988 177.630 176.600 0.071 0.000 1.047 51 K CA 2.188 58.569 56.287 0.157 0.000 0.928 51 K CB -0.254 32.277 32.500 0.052 0.000 0.716 51 K HN 0.394 nan 8.250 nan 0.000 0.446 52 E N 0.217 120.483 120.200 0.109 0.000 2.338 52 E HA -0.112 4.238 4.350 0.000 0.000 0.197 52 E C 1.215 177.718 176.600 -0.160 0.000 1.007 52 E CA 0.712 57.077 56.400 -0.058 0.000 0.849 52 E CB -0.028 29.600 29.700 -0.120 0.000 0.774 52 E HN 0.558 nan 8.360 nan 0.000 0.506 53 H N -0.863 118.261 119.070 0.090 0.000 2.586 53 H HA 0.124 4.680 4.556 0.000 0.000 0.273 53 H C 1.922 177.091 175.328 -0.265 0.000 0.997 53 H CA 0.643 56.729 56.048 0.062 0.000 1.177 53 H CB 0.573 30.547 29.762 0.353 0.000 1.471 53 H HN 0.140 nan 8.280 nan 0.000 0.538 54 S N 0.654 116.049 115.700 -0.508 0.000 2.469 54 S HA -0.123 4.347 4.470 0.000 0.000 0.238 54 S C 1.359 175.562 174.600 -0.662 0.000 0.998 54 S CA 0.929 58.395 58.200 -1.223 0.000 0.957 54 S CB -0.087 62.583 63.200 -0.884 0.000 0.764 54 S HN 0.446 nan 8.310 nan 0.000 0.514 55 E N 0.487 120.472 120.200 -0.358 0.000 2.476 55 E HA 0.161 4.511 4.350 0.000 0.000 0.196 55 E C -0.179 176.309 176.600 -0.187 0.000 1.029 55 E CA -0.192 56.074 56.400 -0.223 0.000 0.896 55 E CB 0.265 29.870 29.700 -0.158 0.000 1.012 55 E HN 0.500 nan 8.360 nan 0.000 0.475 56 Q N 0.195 119.842 119.800 -0.254 0.000 2.227 56 Q HA 0.119 4.459 4.340 0.000 0.000 0.245 56 Q C 1.160 176.985 176.000 -0.291 0.000 0.926 56 Q CA -0.067 55.528 55.803 -0.346 0.000 0.895 56 Q CB 1.645 29.907 28.738 -0.792 0.000 1.230 56 Q HN 0.107 nan 8.270 nan 0.000 0.450 57 S N 0.553 116.147 115.700 -0.178 0.000 2.474 57 S HA -0.166 4.304 4.470 0.000 0.000 0.235 57 S C 1.412 176.023 174.600 0.018 0.000 0.997 57 S CA 1.253 59.430 58.200 -0.038 0.000 0.949 57 S CB -0.444 62.775 63.200 0.032 0.000 0.766 57 S HN 0.695 nan 8.310 nan 0.000 0.517 58 Y N -0.894 119.460 120.300 0.090 0.000 2.482 58 Y HA 0.439 4.989 4.550 0.000 0.000 0.270 58 Y C 1.666 177.602 175.900 0.060 0.000 1.152 58 Y CA -1.241 56.889 58.100 0.051 0.000 1.292 58 Y CB -0.837 37.633 38.460 0.016 0.000 1.070 58 Y HN 0.183 nan 8.280 nan 0.000 0.528 59 F N 2.350 122.158 119.950 -0.236 0.000 2.095 59 F HA -0.232 4.295 4.527 0.000 0.000 0.298 59 F C 1.869 177.665 175.800 -0.005 0.000 1.104 59 F CA 2.124 60.052 58.000 -0.120 0.000 1.232 59 F CB -0.302 38.603 39.000 -0.158 0.000 0.987 59 F HN 0.032 nan 8.300 nan 0.000 0.475 60 N N 0.523 119.257 118.700 0.057 0.000 2.142 60 N HA -0.164 4.576 4.740 0.000 0.000 0.186 60 N C 1.444 176.909 175.510 -0.074 0.000 1.023 60 N CA 1.541 54.569 53.050 -0.036 0.000 0.852 60 N CB -0.620 37.923 38.487 0.093 0.000 0.998 60 N HN 0.394 nan 8.380 nan 0.000 0.424 61 D N 0.531 120.927 120.400 -0.006 0.000 2.178 61 D HA -0.108 4.532 4.640 0.000 0.000 0.202 61 D C 1.560 177.874 176.300 0.023 0.000 0.974 61 D CA 0.474 54.484 54.000 0.016 0.000 0.841 61 D CB -0.274 40.548 40.800 0.038 0.000 0.953 61 D HN 0.387 nan 8.370 nan 0.000 0.478 62 N N 0.399 119.090 118.700 -0.015 0.000 2.142 62 N HA -0.127 4.613 4.740 0.000 0.000 0.186 62 N C 1.786 177.259 175.510 -0.061 0.000 1.023 62 N CA 0.869 53.915 53.050 -0.007 0.000 0.852 62 N CB 0.062 38.478 38.487 -0.118 0.000 0.998 62 N HN 0.099 nan 8.380 nan 0.000 0.424 63 C N 1.109 120.268 119.300 -0.236 0.000 2.413 63 C HA -0.090 4.370 4.460 0.000 0.000 0.276 63 C C 2.255 177.179 174.990 -0.111 0.000 1.236 63 C CA 0.430 59.316 59.018 -0.220 0.000 1.735 63 C CB -1.081 26.450 27.740 -0.349 0.000 2.031 63 C HN 0.519 nan 8.230 nan 0.000 0.474 64 D N -0.035 120.329 120.400 -0.060 0.000 2.104 64 D HA -0.157 4.483 4.640 0.000 0.000 0.194 64 D C 1.761 178.080 176.300 0.032 0.000 0.994 64 D CA 1.299 55.292 54.000 -0.011 0.000 0.830 64 D CB -0.629 40.180 40.800 0.015 0.000 0.959 64 D HN 0.611 nan 8.370 nan 0.000 0.452 65 F N 1.036 120.948 119.950 -0.063 0.000 2.095 65 F HA -0.229 4.298 4.527 0.000 0.000 0.298 65 F C 2.180 177.957 175.800 -0.039 0.000 1.104 65 F CA 1.186 59.159 58.000 -0.045 0.000 1.232 65 F CB -0.067 38.904 39.000 -0.049 0.000 0.987 65 F HN -0.194 nan 8.300 nan 0.000 0.475 66 M N -0.040 119.289 119.600 -0.451 0.000 2.539 66 M HA -0.099 4.381 4.480 0.000 0.000 0.261 66 M C 1.673 177.773 176.300 -0.333 0.000 1.069 66 M CA 0.763 55.761 55.300 -0.502 0.000 1.081 66 M CB -0.896 31.570 32.600 -0.223 0.000 1.412 66 M HN 0.200 nan 8.290 nan 0.000 0.482 67 V N -0.440 119.337 119.914 -0.229 0.000 3.528 67 V HA 0.004 4.124 4.120 0.000 0.000 0.294 67 V C 1.938 177.952 176.094 -0.133 0.000 1.404 67 V CA 0.929 63.132 62.300 -0.163 0.000 1.065 67 V CB 0.188 31.942 31.823 -0.116 0.000 0.904 67 V HN 0.513 nan 8.190 nan 0.000 0.435 68 S N -0.355 115.267 115.700 -0.130 0.000 2.522 68 S HA 0.301 4.771 4.470 0.000 0.000 0.227 68 S C 0.856 175.419 174.600 -0.061 0.000 0.986 68 S CA 0.658 58.824 58.200 -0.056 0.000 0.929 68 S CB 0.305 63.521 63.200 0.027 0.000 0.769 68 S HN 0.620 nan 8.310 nan 0.000 0.529 69 G N 0.317 109.040 108.800 -0.128 0.000 2.606 69 G HA2 0.579 4.539 3.960 0.000 0.000 0.300 69 G HA3 0.579 4.539 3.960 0.000 0.000 0.300 69 G C -3.551 171.186 174.900 -0.272 0.000 1.360 69 G CA -1.378 43.640 45.100 -0.136 0.000 0.783 69 G HN 0.063 nan 8.290 nan 0.000 0.484 70 P HA 0.462 nan 4.420 nan 0.000 0.271 70 P C -0.328 176.571 177.300 -0.667 0.000 1.233 70 P CA -0.118 62.510 63.100 -0.787 0.000 0.789 70 P CB 0.756 31.665 31.700 -1.318 0.000 0.951 71 I N -2.424 117.844 120.570 -0.503 0.000 2.969 71 I HA 0.623 4.793 4.170 0.000 0.000 0.307 71 I C -1.344 174.806 176.117 0.055 0.000 1.149 71 I CA -1.185 60.040 61.300 -0.125 0.000 1.008 71 I CB 2.255 40.121 38.000 -0.224 0.000 1.232 71 I HN 0.072 nan 8.210 nan 0.000 0.435 72 I N 3.580 124.293 120.570 0.239 0.000 2.389 72 I HA 0.366 4.536 4.170 0.000 0.000 0.288 72 I C -0.184 175.964 176.117 0.051 0.000 0.999 72 I CA -0.501 60.954 61.300 0.257 0.000 1.129 72 I CB 2.175 40.392 38.000 0.361 0.000 1.288 72 I HN 0.771 nan 8.210 nan 0.000 0.444 73 S N 7.323 123.059 115.700 0.060 0.000 2.480 73 S HA 0.794 5.264 4.470 0.000 0.000 0.286 73 S C -0.627 174.105 174.600 0.220 0.000 1.180 73 S CA -0.605 57.553 58.200 -0.071 0.000 1.075 73 S CB 1.061 64.086 63.200 -0.293 0.000 0.996 73 S HN 0.455 nan 8.310 nan 0.000 0.487 74 I N 2.188 122.817 120.570 0.098 0.000 2.582 74 I HA 0.416 4.586 4.170 0.000 0.000 0.292 74 I C -1.030 174.992 176.117 -0.157 0.000 1.066 74 I CA -1.280 59.969 61.300 -0.084 0.000 1.053 74 I CB 2.379 40.145 38.000 -0.389 0.000 1.241 74 I HN 0.379 nan 8.210 nan 0.000 0.421 75 V N 5.767 125.473 119.914 -0.347 0.000 2.350 75 V HA 0.349 4.469 4.120 0.000 0.000 0.276 75 V C -0.796 175.121 176.094 -0.294 0.000 1.028 75 V CA -0.489 61.642 62.300 -0.283 0.000 0.860 75 V CB 0.671 32.255 31.823 -0.399 0.000 0.990 75 V HN 0.447 nan 8.190 nan 0.000 0.453 76 Y N 2.862 123.136 120.300 -0.043 0.000 2.387 76 Y HA 0.562 5.113 4.550 0.000 0.000 0.336 76 Y C 0.393 176.306 175.900 0.022 0.000 1.067 76 Y CA -0.420 57.675 58.100 -0.009 0.000 1.114 76 Y CB 1.843 40.269 38.460 -0.058 0.000 1.208 76 Y HN 0.638 nan 8.280 nan 0.000 0.458 77 E N 1.692 122.064 120.200 0.286 0.000 2.248 77 E HA 0.738 5.088 4.350 0.000 0.000 0.267 77 E C -0.788 176.033 176.600 0.369 0.000 0.877 77 E CA -0.671 55.870 56.400 0.234 0.000 0.759 77 E CB 1.859 31.636 29.700 0.128 0.000 1.182 77 E HN 0.855 nan 8.360 nan 0.000 0.418 78 G N 1.305 110.324 108.800 0.365 0.000 2.322 78 G HA2 0.138 4.098 3.960 0.000 0.000 0.295 78 G HA3 0.138 4.098 3.960 0.000 0.000 0.295 78 G C -1.064 174.001 174.900 0.275 0.000 1.369 78 G CA -0.786 44.495 45.100 0.302 0.000 0.821 78 G HN 0.395 nan 8.290 nan 0.000 0.536 79 T N 1.129 115.755 114.554 0.120 0.000 2.829 79 T HA 0.340 4.690 4.350 0.000 0.000 0.293 79 T C 0.616 175.442 174.700 0.210 0.000 0.970 79 T CA 1.875 64.040 62.100 0.108 0.000 1.168 79 T CB 0.527 69.405 68.868 0.017 0.000 0.911 79 T HN 1.097 nan 8.240 nan 0.000 0.535 80 D N 1.723 122.217 120.400 0.157 0.000 2.772 80 D HA -0.235 4.405 4.640 0.000 0.000 0.233 80 D C 1.121 177.515 176.300 0.155 0.000 1.143 80 D CA 0.816 54.896 54.000 0.133 0.000 0.700 80 D CB -1.062 39.802 40.800 0.107 0.000 1.076 80 D HN 0.669 nan 8.370 nan 0.000 0.430 81 A N -0.313 122.603 122.820 0.160 0.000 1.933 81 A HA -0.090 4.230 4.320 0.000 0.000 0.218 81 A C 2.413 179.894 177.584 -0.171 0.000 1.175 81 A CA 1.454 53.455 52.037 -0.059 0.000 0.628 81 A CB -0.388 18.605 19.000 -0.012 0.000 0.814 81 A HN 0.524 nan 8.150 nan 0.000 0.444 82 I N -0.713 119.825 120.570 -0.053 0.000 2.099 82 I HA -0.258 3.912 4.170 0.000 0.000 0.239 82 I C 2.898 178.975 176.117 -0.067 0.000 1.066 82 I CA 1.789 63.057 61.300 -0.052 0.000 1.324 82 I CB -0.351 37.647 38.000 -0.005 0.000 1.037 82 I HN 0.423 nan 8.210 nan 0.000 0.401 83 S N 0.517 116.198 115.700 -0.031 0.000 2.368 83 S HA -0.156 4.314 4.470 0.000 0.000 0.224 83 S C 2.129 176.707 174.600 -0.036 0.000 1.029 83 S CA 1.156 59.343 58.200 -0.022 0.000 0.988 83 S CB -0.100 63.103 63.200 0.006 0.000 0.838 83 S HN 0.222 nan 8.310 nan 0.000 0.462 84 K N 0.830 121.214 120.400 -0.027 0.000 2.097 84 K HA 0.040 4.361 4.320 0.000 0.000 0.206 84 K C 2.062 178.586 176.600 -0.126 0.000 1.049 84 K CA 1.219 57.503 56.287 -0.005 0.000 0.933 84 K CB -0.547 32.066 32.500 0.189 0.000 0.717 84 K HN 0.497 nan 8.250 nan 0.000 0.442 85 I N 0.579 120.970 120.570 -0.299 0.000 2.439 85 I HA -0.179 3.991 4.170 0.000 0.000 0.251 85 I C 2.652 178.660 176.117 -0.182 0.000 1.139 85 I CA 0.555 61.654 61.300 -0.333 0.000 1.438 85 I CB -0.111 37.596 38.000 -0.489 0.000 1.085 85 I HN 0.088 nan 8.210 nan 0.000 0.427 86 R N 1.178 121.596 120.500 -0.137 0.000 2.073 86 R HA -0.128 4.212 4.340 0.000 0.000 0.234 86 R C 2.350 178.611 176.300 -0.064 0.000 1.134 86 R CA 1.533 57.577 56.100 -0.093 0.000 0.952 86 R CB -0.350 29.909 30.300 -0.067 0.000 0.850 86 R HN 0.344 nan 8.270 nan 0.000 0.433 87 R N -0.016 120.454 120.500 -0.051 0.000 2.096 87 R HA -0.121 4.219 4.340 0.000 0.000 0.235 87 R C 2.217 178.497 176.300 -0.032 0.000 1.127 87 R CA 0.918 57.000 56.100 -0.029 0.000 0.968 87 R CB -0.297 29.996 30.300 -0.012 0.000 0.861 87 R HN 0.057 nan 8.270 nan 0.000 0.440 88 L N 1.227 122.421 121.223 -0.049 0.000 2.056 88 L HA -0.163 4.177 4.340 0.000 0.000 0.207 88 L C 2.501 179.342 176.870 -0.049 0.000 1.078 88 L CA 1.684 56.496 54.840 -0.048 0.000 0.749 88 L CB -0.760 41.257 42.059 -0.071 0.000 0.901 88 L HN 0.205 nan 8.230 nan 0.000 0.433 89 Q N -0.406 119.357 119.800 -0.062 0.000 2.045 89 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 89 Q C 1.290 177.273 176.000 -0.028 0.000 0.991 89 Q CA 1.491 57.266 55.803 -0.046 0.000 0.851 89 Q CB -0.278 28.424 28.738 -0.060 0.000 0.911 89 Q HN 0.566 nan 8.270 nan 0.000 0.418 90 G N 1.034 109.818 108.800 -0.027 0.000 2.575 90 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 90 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 90 G C -0.405 174.489 174.900 -0.011 0.000 1.264 90 G CA 0.257 45.347 45.100 -0.017 0.000 0.935 90 G HN 0.839 nan 8.290 nan 0.000 0.568 91 N N -1.665 117.030 118.700 -0.009 0.000 2.525 91 N HA 0.560 5.300 4.740 0.000 0.000 0.270 91 N C 1.057 176.560 175.510 -0.011 0.000 1.321 91 N CA -0.309 52.736 53.050 -0.009 0.000 0.797 91 N CB 0.825 39.307 38.487 -0.007 0.000 1.529 91 N HN 1.406 nan 8.380 nan 0.000 0.491 92 I N -2.398 118.163 120.570 -0.014 0.000 3.010 92 I HA -0.007 4.163 4.170 0.000 0.000 0.271 92 I C 0.479 176.587 176.117 -0.014 0.000 1.293 92 I CA 1.085 62.376 61.300 -0.017 0.000 1.452 92 I CB -0.302 37.684 38.000 -0.024 0.000 1.082 92 I HN 0.439 nan 8.210 nan 0.000 0.484 93 L N 0.766 121.982 121.223 -0.012 0.000 2.463 93 L HA 0.137 4.477 4.340 0.000 0.000 0.219 93 L C 1.019 177.884 176.870 -0.008 0.000 1.088 93 L CA 0.523 55.357 54.840 -0.010 0.000 0.849 93 L CB 0.107 42.160 42.059 -0.008 0.000 1.012 93 L HN 0.439 nan 8.230 nan 0.000 0.468 94 T N -1.603 112.947 114.554 -0.008 0.000 2.947 94 T HA 0.431 4.781 4.350 0.000 0.000 0.337 94 T C -2.575 172.121 174.700 -0.007 0.000 1.139 94 T CA -2.173 59.923 62.100 -0.006 0.000 0.992 94 T CB 0.950 69.814 68.868 -0.006 0.000 1.043 94 T HN -0.229 nan 8.240 nan 0.000 0.498 95 P HA 0.350 nan 4.420 nan 0.000 0.268 95 P C 1.262 178.559 177.300 -0.006 0.000 1.208 95 P CA 1.047 64.143 63.100 -0.006 0.000 0.777 95 P CB 0.302 31.998 31.700 -0.006 0.000 0.875 96 G N 0.152 108.948 108.800 -0.006 0.000 2.232 96 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 96 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 96 G C 0.347 175.242 174.900 -0.007 0.000 0.996 96 G CA 0.296 45.392 45.100 -0.006 0.000 0.626 96 G HN 0.856 nan 8.290 nan 0.000 0.509 97 T N -1.291 113.258 114.554 -0.009 0.000 2.923 97 T HA 0.750 5.100 4.350 0.000 0.000 0.281 97 T C 1.693 176.385 174.700 -0.013 0.000 0.995 97 T CA -0.150 61.943 62.100 -0.012 0.000 0.985 97 T CB 1.663 70.523 68.868 -0.013 0.000 1.114 97 T HN 0.181 nan 8.240 nan 0.000 0.548 98 I N 0.353 120.913 120.570 -0.017 0.000 2.099 98 I HA -0.160 4.010 4.170 0.000 0.000 0.239 98 I C 3.126 179.237 176.117 -0.009 0.000 1.066 98 I CA 1.444 62.736 61.300 -0.014 0.000 1.324 98 I CB -0.338 37.651 38.000 -0.018 0.000 1.037 98 I HN 0.640 nan 8.210 nan 0.000 0.401 99 R N 0.511 121.006 120.500 -0.008 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 -0.009 0.000 1.110 99 R CA 1.184 57.280 56.100 -0.006 0.000 0.973 99 R CB -0.635 29.662 30.300 -0.005 0.000 0.869 99 R HN 0.480 nan 8.270 nan 0.000 0.440 100 G N 1.289 110.083 108.800 -0.010 0.000 2.446 100 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 100 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 100 G C 0.847 175.741 174.900 -0.009 0.000 1.168 100 G CA 1.139 46.233 45.100 -0.010 0.000 0.771 100 G HN 0.225 nan 8.290 nan 0.000 0.551 101 D N -0.099 120.295 120.400 -0.009 0.000 2.183 101 D HA 0.067 4.707 4.640 0.000 0.000 0.205 101 D C 2.440 178.735 176.300 -0.008 0.000 0.962 101 D CA 0.532 54.527 54.000 -0.008 0.000 0.849 101 D CB 0.123 40.918 40.800 -0.008 0.000 0.978 101 D HN 0.356 nan 8.370 nan 0.000 0.488 102 L N -0.641 120.577 121.223 -0.008 0.000 2.672 102 L HA 0.404 4.744 4.340 0.000 0.000 0.236 102 L C 0.655 177.522 176.870 -0.006 0.000 1.092 102 L CA -0.161 54.675 54.840 -0.007 0.000 0.887 102 L CB 0.546 42.601 42.059 -0.006 0.000 1.168 102 L HN -0.164 nan 8.230 nan 0.000 0.502 103 A N 0.219 123.034 122.820 -0.009 0.000 2.374 103 A HA 0.636 4.956 4.320 0.000 0.000 0.317 103 A C -0.431 177.140 177.584 -0.021 0.000 1.094 103 A CA -0.271 51.758 52.037 -0.013 0.000 0.765 103 A CB 1.182 20.177 19.000 -0.009 0.000 1.268 103 A HN 0.087 nan 8.150 nan 0.000 0.438 104 N N 0.399 119.081 118.700 -0.031 0.000 2.547 104 N HA 0.221 4.961 4.740 0.000 0.000 0.285 104 N C -1.574 173.905 175.510 -0.052 0.000 1.600 104 N CA -0.055 52.974 53.050 -0.035 0.000 0.872 104 N CB 0.486 38.956 38.487 -0.028 0.000 1.412 104 N HN 0.712 nan 8.380 nan 0.000 0.489 105 D N -0.854 119.506 120.400 -0.068 0.000 2.732 105 D HA 0.261 4.901 4.640 0.000 0.000 0.229 105 D C 0.552 176.789 176.300 -0.106 0.000 1.152 105 D CA -0.620 53.322 54.000 -0.096 0.000 0.854 105 D CB 1.564 42.283 40.800 -0.135 0.000 1.590 105 D HN -0.017 nan 8.370 nan 0.000 0.468 106 I N 2.316 122.817 120.570 -0.116 0.000 2.830 106 I HA 0.073 4.243 4.170 0.000 0.000 0.263 106 I C 1.740 177.747 176.117 -0.184 0.000 1.230 106 I CA 1.238 62.458 61.300 -0.134 0.000 1.480 106 I CB -0.017 37.908 38.000 -0.124 0.000 1.095 106 I HN 0.414 nan 8.210 nan 0.000 0.455 107 R N 0.178 120.553 120.500 -0.210 0.000 2.125 107 R HA 0.200 4.540 4.340 0.000 0.000 0.195 107 R C 0.346 176.448 176.300 -0.330 0.000 1.138 107 R CA -0.023 55.917 56.100 -0.266 0.000 1.123 107 R CB 0.146 30.258 30.300 -0.312 0.000 1.049 107 R HN 0.231 nan 8.270 nan 0.000 0.503 108 E N 2.501 122.427 120.200 -0.455 0.000 1.802 108 E HA 0.011 4.361 4.350 0.000 0.000 0.265 108 E C -0.772 175.756 176.600 -0.119 0.000 1.168 108 E CA -0.111 56.007 56.400 -0.469 0.000 1.033 108 E CB 0.329 29.706 29.700 -0.539 0.000 1.095 108 E HN 0.390 nan 8.360 nan 0.000 0.436 109 N N 3.424 122.128 118.700 0.007 0.000 2.291 109 N HA 0.096 4.836 4.740 0.000 0.000 0.244 109 N C 0.686 176.247 175.510 0.084 0.000 1.216 109 N CA -0.340 52.729 53.050 0.031 0.000 0.879 109 N CB 0.133 38.626 38.487 0.010 0.000 1.167 109 N HN 0.440 nan 8.380 nan 0.000 0.515 110 L N -1.788 119.520 121.223 0.140 0.000 3.737 110 L HA -0.274 4.066 4.340 0.000 0.000 0.370 110 L C 0.048 176.983 176.870 0.108 0.000 0.709 110 L CA 1.703 56.614 54.840 0.119 0.000 2.983 110 L CB -1.009 41.084 42.059 0.056 0.000 0.704 110 L HN 0.456 nan 8.230 nan 0.000 0.728 111 I N -1.261 119.373 120.570 0.107 0.000 2.722 111 I HA 0.453 4.623 4.170 0.000 0.000 0.295 111 I C -0.714 175.491 176.117 0.146 0.000 1.161 111 I CA -0.665 60.693 61.300 0.097 0.000 1.032 111 I CB 2.037 40.065 38.000 0.046 0.000 1.244 111 I HN 0.166 nan 8.210 nan 0.000 0.421 112 H N 6.262 125.371 119.070 0.065 0.000 2.469 112 H HA 0.855 5.411 4.556 0.000 0.000 0.342 112 H C -1.371 174.001 175.328 0.073 0.000 1.115 112 H CA -0.285 55.824 56.048 0.102 0.000 1.204 112 H CB 1.851 31.701 29.762 0.148 0.000 1.492 112 H HN 0.723 nan 8.280 nan 0.000 0.499 113 A N 3.459 125.895 122.820 -0.640 0.000 2.393 113 A HA 0.481 4.801 4.320 0.000 0.000 0.306 113 A C -0.526 176.741 177.584 -0.530 0.000 1.050 113 A CA -0.804 50.990 52.037 -0.406 0.000 0.724 113 A CB 1.230 20.111 19.000 -0.198 0.000 1.248 113 A HN 0.775 nan 8.150 nan 0.000 0.424 114 S N 1.081 116.694 115.700 -0.144 0.000 2.558 114 S HA 0.127 4.598 4.470 0.000 0.000 0.291 114 S C 0.622 175.205 174.600 -0.028 0.000 1.306 114 S CA 0.784 58.996 58.200 0.020 0.000 1.056 114 S CB 0.444 63.707 63.200 0.104 0.000 0.836 114 S HN 0.814 nan 8.310 nan 0.000 0.504 115 D N -0.620 119.792 120.400 0.020 0.000 2.398 115 D HA 0.127 4.767 4.640 0.000 0.000 0.210 115 D C 0.343 176.658 176.300 0.024 0.000 1.094 115 D CA -0.106 53.903 54.000 0.014 0.000 0.839 115 D CB 0.044 40.864 40.800 0.033 0.000 0.963 115 D HN 0.415 nan 8.370 nan 0.000 0.506 116 S N -1.544 114.176 115.700 0.034 0.000 2.615 116 S HA 0.271 4.741 4.470 0.000 0.000 0.269 116 S C 0.525 175.147 174.600 0.036 0.000 1.161 116 S CA -0.843 57.376 58.200 0.031 0.000 0.817 116 S CB 1.510 64.729 63.200 0.032 0.000 1.131 116 S HN -0.120 nan 8.310 nan 0.000 0.467 117 E N 0.688 120.908 120.200 0.032 0.000 2.097 117 E HA -0.204 4.146 4.350 0.000 0.000 0.196 117 E C 0.726 177.350 176.600 0.040 0.000 1.000 117 E CA 1.797 58.218 56.400 0.035 0.000 0.804 117 E CB -0.243 29.475 29.700 0.030 0.000 0.740 117 E HN 0.616 nan 8.360 nan 0.000 0.454 118 D N 0.272 120.693 120.400 0.035 0.000 2.117 118 D HA -0.108 4.532 4.640 0.000 0.000 0.198 118 D C 2.284 178.609 176.300 0.042 0.000 0.982 118 D CA 1.626 55.647 54.000 0.034 0.000 0.828 118 D CB -0.236 40.579 40.800 0.026 0.000 0.967 118 D HN 0.148 nan 8.370 nan 0.000 0.464 119 S N 0.581 116.310 115.700 0.048 0.000 2.406 119 S HA 0.026 4.496 4.470 0.000 0.000 0.228 119 S C 2.161 176.814 174.600 0.089 0.000 1.020 119 S CA 0.922 59.158 58.200 0.061 0.000 0.965 119 S CB -0.141 63.100 63.200 0.069 0.000 0.798 119 S HN 0.224 nan 8.310 nan 0.000 0.488 120 A N 2.052 124.924 122.820 0.086 0.000 1.865 120 A HA 0.008 4.328 4.320 0.000 0.000 0.217 120 A C 2.434 180.082 177.584 0.107 0.000 1.191 120 A CA 1.863 53.961 52.037 0.102 0.000 0.623 120 A CB -1.360 17.685 19.000 0.074 0.000 0.826 120 A HN 0.428 nan 8.150 nan 0.000 0.444 121 V N 0.587 120.550 119.914 0.081 0.000 2.282 121 V HA -0.290 3.830 4.120 0.000 0.000 0.249 121 V C 2.438 178.583 176.094 0.086 0.000 1.057 121 V CA 2.617 64.962 62.300 0.076 0.000 1.032 121 V CB -0.851 31.005 31.823 0.054 0.000 0.645 121 V HN 0.679 nan 8.190 nan 0.000 0.447 122 D N -0.125 120.318 120.400 0.072 0.000 2.084 122 D HA -0.179 4.462 4.640 0.000 0.000 0.194 122 D C 2.218 178.574 176.300 0.093 0.000 0.990 122 D CA 1.672 55.708 54.000 0.059 0.000 0.826 122 D CB -0.116 40.703 40.800 0.031 0.000 0.971 122 D HN 0.573 nan 8.370 nan 0.000 0.453 123 E N -0.359 119.925 120.200 0.140 0.000 2.106 123 E HA -0.111 4.239 4.350 0.000 0.000 0.192 123 E C 2.398 179.235 176.600 0.395 0.000 0.984 123 E CA 0.466 57.029 56.400 0.272 0.000 0.806 123 E CB 0.016 29.907 29.700 0.318 0.000 0.750 123 E HN 0.396 nan 8.360 nan 0.000 0.458 124 I N 1.299 122.054 120.570 0.308 0.000 2.179 124 I HA -0.300 3.870 4.170 0.000 0.000 0.242 124 I C 2.647 178.964 176.117 0.334 0.000 1.088 124 I CA 1.445 62.957 61.300 0.353 0.000 1.357 124 I CB -0.383 37.745 38.000 0.213 0.000 1.051 124 I HN 0.146 nan 8.210 nan 0.000 0.409 125 S N 1.034 116.850 115.700 0.194 0.000 2.399 125 S HA -0.138 4.333 4.470 0.000 0.000 0.231 125 S C 1.958 176.596 174.600 0.063 0.000 1.022 125 S CA 0.937 59.214 58.200 0.128 0.000 0.983 125 S CB -0.845 62.398 63.200 0.073 0.000 0.803 125 S HN 0.415 nan 8.310 nan 0.000 0.480 126 I N -0.375 120.200 120.570 0.008 0.000 2.142 126 I HA -0.124 4.046 4.170 0.000 0.000 0.240 126 I C 2.347 178.245 176.117 -0.365 0.000 1.078 126 I CA 1.547 62.709 61.300 -0.229 0.000 1.343 126 I CB -0.398 37.388 38.000 -0.357 0.000 1.046 126 I HN 0.352 nan 8.210 nan 0.000 0.405 127 W N -0.355 120.944 121.300 -0.001 0.000 2.576 127 W HA 0.054 4.714 4.660 0.000 0.000 0.270 127 W C 0.609 176.889 176.519 -0.398 0.000 1.255 127 W CA 0.047 57.285 57.345 -0.179 0.000 1.314 127 W CB 0.030 29.407 29.460 -0.138 0.000 1.101 127 W HN -0.107 nan 8.180 nan 0.000 0.595 128 F N 0.735 120.842 119.950 0.262 0.000 2.564 128 F HA 0.290 4.817 4.527 0.000 0.000 0.329 128 F C -1.627 174.238 175.800 0.109 0.000 1.458 128 F CA -2.092 56.020 58.000 0.187 0.000 1.117 128 F CB 0.565 39.666 39.000 0.168 0.000 1.383 128 F HN -0.276 nan 8.300 nan 0.000 0.571 129 P HA -0.201 nan 4.420 nan 0.000 0.221 129 P C 1.183 178.545 177.300 0.103 0.000 1.150 129 P CA 1.262 64.422 63.100 0.101 0.000 0.800 129 P CB 0.166 31.889 31.700 0.040 0.000 0.787 130 E N 0.734 121.007 120.200 0.120 0.000 2.499 130 E HA -0.069 4.281 4.350 0.000 0.000 0.207 130 E C -0.150 176.516 176.600 0.109 0.000 1.175 130 E CA 0.579 57.041 56.400 0.104 0.000 0.932 130 E CB -1.558 28.205 29.700 0.104 0.000 0.906 130 E HN 0.102 nan 8.360 nan 0.000 0.556 131 T N 0.000 114.629 114.554 0.125 0.000 3.816 131 T HA 0.000 4.350 4.350 0.000 0.000 0.228 131 T CA 0.000 62.165 62.100 0.108 0.000 1.349 131 T CB 0.000 68.909 68.868 0.069 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658