REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fbe_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN LIHASDSEDS AVDEISIWFP ET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 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 0.968 122.220 121.223 0.049 0.000 2.462 1 L HA 0.534 4.872 4.340 -0.003 0.000 0.272 1 L C 0.304 177.213 176.870 0.066 0.000 1.166 1 L CA 0.797 55.675 54.840 0.063 0.000 0.880 1 L CB 0.715 42.804 42.059 0.050 0.000 1.142 1 L HN 0.465 nan 8.230 nan 0.000 0.473 2 Q N 4.640 124.492 119.800 0.087 0.000 2.495 2 Q HA 0.602 4.941 4.340 -0.003 0.000 0.287 2 Q C -1.202 174.844 176.000 0.076 0.000 1.078 2 Q CA -1.089 54.756 55.803 0.070 0.000 0.793 2 Q CB 2.381 31.154 28.738 0.058 0.000 1.459 2 Q HN 0.492 nan 8.270 nan 0.000 0.422 3 R N 0.474 121.007 120.500 0.055 0.000 2.637 3 R HA 0.671 5.009 4.340 -0.003 0.000 0.291 3 R C -0.658 175.667 176.300 0.042 0.000 0.963 3 R CA -0.580 55.550 56.100 0.050 0.000 0.901 3 R CB 2.147 32.465 30.300 0.029 0.000 1.160 3 R HN 0.612 nan 8.270 nan 0.000 0.457 4 T N 1.117 115.699 114.554 0.046 0.000 2.883 4 T HA 0.494 4.842 4.350 -0.003 0.000 0.296 4 T C -1.498 173.254 174.700 0.087 0.000 1.117 4 T CA -0.721 61.409 62.100 0.050 0.000 1.006 4 T CB 1.658 70.524 68.868 -0.004 0.000 1.191 4 T HN 0.443 nan 8.240 nan 0.000 0.508 5 L N 3.578 124.876 121.223 0.125 0.000 2.296 5 L HA 0.855 5.193 4.340 -0.003 0.000 0.286 5 L C -1.233 175.751 176.870 0.190 0.000 1.023 5 L CA -0.447 54.499 54.840 0.176 0.000 0.812 5 L CB 1.252 43.477 42.059 0.277 0.000 1.223 5 L HN 0.473 nan 8.230 nan 0.000 0.421 6 V N 6.150 126.159 119.914 0.159 0.000 2.555 6 V HA 0.470 4.588 4.120 -0.003 0.000 0.302 6 V C -0.223 175.903 176.094 0.055 0.000 1.038 6 V CA -0.558 61.838 62.300 0.160 0.000 0.887 6 V CB 1.906 33.888 31.823 0.264 0.000 0.991 6 V HN 0.608 nan 8.190 nan 0.000 0.434 7 L N 5.182 126.432 121.223 0.045 0.000 2.322 7 L HA 0.573 4.911 4.340 -0.003 0.000 0.281 7 L C -0.689 176.188 176.870 0.011 0.000 1.014 7 L CA -0.690 54.078 54.840 -0.121 0.000 0.815 7 L CB 1.834 43.688 42.059 -0.342 0.000 1.247 7 L HN 0.383 nan 8.230 nan 0.000 0.421 8 I N 3.294 123.884 120.570 0.034 0.000 2.312 8 I HA 0.240 4.408 4.170 -0.003 0.000 0.291 8 I C 0.438 176.639 176.117 0.140 0.000 1.031 8 I CA -0.338 61.018 61.300 0.093 0.000 1.293 8 I CB 0.880 38.940 38.000 0.100 0.000 1.403 8 I HN 0.601 nan 8.210 nan 0.000 0.484 9 K N 7.541 128.016 120.400 0.125 0.000 2.138 9 K HA 0.237 4.556 4.320 -0.003 0.000 0.251 9 K C -1.495 175.206 176.600 0.167 0.000 1.015 9 K CA -1.271 55.076 56.287 0.099 0.000 0.917 9 K CB 0.451 33.064 32.500 0.187 0.000 1.021 9 K HN 0.217 nan 8.250 nan 0.000 0.485 10 P HA -0.187 nan 4.420 nan 0.000 0.220 10 P C 0.408 177.820 177.300 0.187 0.000 1.148 10 P CA 1.225 64.329 63.100 0.007 0.000 0.803 10 P CB 0.075 31.556 31.700 -0.365 0.000 0.782 11 D N -0.113 120.445 120.400 0.263 0.000 2.219 11 D HA -0.124 4.514 4.640 -0.003 0.000 0.205 11 D C 1.750 178.162 176.300 0.187 0.000 0.970 11 D CA 1.313 55.488 54.000 0.291 0.000 0.851 11 D CB -1.018 39.995 40.800 0.355 0.000 0.943 11 D HN 0.104 nan 8.370 nan 0.000 0.488 12 A N 0.319 123.234 122.820 0.159 0.000 1.902 12 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 12 A C 2.066 179.617 177.584 -0.056 0.000 1.181 12 A CA 1.046 53.091 52.037 0.013 0.000 0.623 12 A CB -1.035 17.917 19.000 -0.080 0.000 0.818 12 A HN 0.192 nan 8.150 nan 0.000 0.443 13 F N -0.201 119.784 119.950 0.058 0.000 2.084 13 F HA -0.098 4.430 4.527 0.002 0.000 0.296 13 F C 2.362 178.195 175.800 0.054 0.000 1.111 13 F CA 1.583 59.620 58.000 0.062 0.000 1.224 13 F CB -0.654 38.389 39.000 0.071 0.000 0.991 13 F HN 0.287 nan 8.300 nan 0.000 0.471 14 E N 0.971 121.323 120.200 0.253 0.000 2.114 14 E HA -0.236 4.113 4.350 -0.003 0.000 0.199 14 E C 1.704 178.368 176.600 0.107 0.000 1.008 14 E CA 1.694 58.188 56.400 0.156 0.000 0.810 14 E CB -0.186 29.601 29.700 0.145 0.000 0.739 14 E HN 0.310 nan 8.360 nan 0.000 0.456 15 R N -0.692 119.860 120.500 0.088 0.000 2.393 15 R HA 0.258 4.597 4.340 -0.003 0.000 0.244 15 R C -0.046 176.268 176.300 0.023 0.000 0.920 15 R CA 0.626 56.756 56.100 0.050 0.000 1.076 15 R CB 0.341 30.667 30.300 0.044 0.000 1.119 15 R HN -0.025 nan 8.270 nan 0.000 0.524 16 S N 0.689 116.399 115.700 0.017 0.000 3.614 16 S HA -0.139 4.330 4.470 -0.003 0.000 0.360 16 S C 0.458 175.029 174.600 -0.048 0.000 1.023 16 S CA 0.495 58.684 58.200 -0.017 0.000 1.114 16 S CB -1.322 61.881 63.200 0.006 0.000 0.907 16 S HN 0.423 nan 8.310 nan 0.000 0.470 17 L N -0.491 120.687 121.223 -0.075 0.000 2.769 17 L HA 0.165 4.503 4.340 -0.003 0.000 0.240 17 L C 1.868 178.669 176.870 -0.114 0.000 1.163 17 L CA -0.051 54.747 54.840 -0.070 0.000 0.962 17 L CB 0.181 42.217 42.059 -0.038 0.000 1.258 17 L HN 0.317 nan 8.230 nan 0.000 0.513 18 V N 0.641 120.431 119.914 -0.207 0.000 2.261 18 V HA -0.315 3.804 4.120 -0.003 0.000 0.246 18 V C 2.716 178.735 176.094 -0.126 0.000 1.047 18 V CA 2.240 64.379 62.300 -0.268 0.000 1.015 18 V CB -0.603 30.930 31.823 -0.484 0.000 0.642 18 V HN 0.560 nan 8.190 nan 0.000 0.446 19 A N -0.028 122.737 122.820 -0.091 0.000 1.930 19 A HA -0.223 4.096 4.320 -0.003 0.000 0.217 19 A C 2.184 179.752 177.584 -0.026 0.000 1.175 19 A CA 1.850 53.862 52.037 -0.041 0.000 0.627 19 A CB -0.509 18.472 19.000 -0.032 0.000 0.815 19 A HN 0.602 nan 8.150 nan 0.000 0.443 20 E N 0.556 120.736 120.200 -0.033 0.000 2.085 20 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 20 E C 1.628 178.218 176.600 -0.017 0.000 0.994 20 E CA 1.855 58.242 56.400 -0.022 0.000 0.801 20 E CB -0.438 29.249 29.700 -0.023 0.000 0.743 20 E HN 0.645 nan 8.360 nan 0.000 0.453 21 I N -0.164 120.392 120.570 -0.023 0.000 2.202 21 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 21 I C 2.548 178.668 176.117 0.005 0.000 1.091 21 I CA 1.286 62.579 61.300 -0.012 0.000 1.368 21 I CB -0.284 37.708 38.000 -0.014 0.000 1.058 21 I HN 0.193 nan 8.210 nan 0.000 0.410 22 M N 0.317 119.931 119.600 0.024 0.000 2.229 22 M HA -0.090 4.389 4.480 -0.003 0.000 0.264 22 M C 2.357 178.685 176.300 0.048 0.000 1.063 22 M CA 1.736 57.081 55.300 0.074 0.000 1.114 22 M CB -0.814 31.846 32.600 0.100 0.000 1.387 22 M HN 0.378 nan 8.290 nan 0.000 0.420 23 G N 0.519 109.333 108.800 0.022 0.000 2.418 23 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 23 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 23 G C 1.652 176.555 174.900 0.005 0.000 1.158 23 G CA 0.683 45.791 45.100 0.014 0.000 0.771 23 G HN 0.380 nan 8.290 nan 0.000 0.545 24 R N -0.238 120.259 120.500 -0.005 0.000 2.096 24 R HA 0.091 4.429 4.340 -0.003 0.000 0.235 24 R C 2.547 178.838 176.300 -0.015 0.000 1.127 24 R CA 0.992 57.086 56.100 -0.010 0.000 0.968 24 R CB -0.287 30.004 30.300 -0.015 0.000 0.861 24 R HN 0.405 nan 8.270 nan 0.000 0.440 25 I N 0.131 120.671 120.570 -0.050 0.000 2.286 25 I HA -0.207 3.962 4.170 -0.003 0.000 0.245 25 I C 2.500 178.607 176.117 -0.016 0.000 1.104 25 I CA 1.114 62.347 61.300 -0.110 0.000 1.397 25 I CB -0.281 37.476 38.000 -0.405 0.000 1.072 25 I HN 0.244 nan 8.210 nan 0.000 0.417 26 E N 1.694 121.897 120.200 0.006 0.000 2.077 26 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 26 E C 2.025 178.634 176.600 0.014 0.000 0.989 26 E CA 1.285 57.712 56.400 0.044 0.000 0.800 26 E CB 0.111 29.848 29.700 0.061 0.000 0.746 26 E HN 0.357 nan 8.360 nan 0.000 0.452 27 K N 0.106 120.509 120.400 0.005 0.000 2.362 27 K HA -0.127 4.191 4.320 -0.003 0.000 0.200 27 K C 1.801 178.386 176.600 -0.024 0.000 1.046 27 K CA 0.809 57.090 56.287 -0.009 0.000 0.952 27 K CB 0.063 32.560 32.500 -0.006 0.000 0.753 27 K HN -0.105 nan 8.250 nan 0.000 0.466 28 K N 0.968 121.362 120.400 -0.010 0.000 2.404 28 K HA 0.021 4.339 4.320 -0.003 0.000 0.194 28 K C -0.018 176.443 176.600 -0.232 0.000 1.023 28 K CA 0.311 56.575 56.287 -0.039 0.000 1.094 28 K CB -0.116 32.447 32.500 0.105 0.000 0.841 28 K HN 0.118 nan 8.250 nan 0.000 0.523 29 N N -0.708 117.878 118.700 -0.190 0.000 2.926 29 N HA -0.170 4.568 4.740 -0.003 0.000 0.249 29 N C -1.226 174.047 175.510 -0.395 0.000 1.100 29 N CA -0.058 52.832 53.050 -0.267 0.000 0.777 29 N CB -1.046 37.265 38.487 -0.292 0.000 1.112 29 N HN 0.071 nan 8.380 nan 0.000 0.552 30 F N 1.181 121.104 119.950 -0.046 0.000 2.377 30 F HA 0.474 4.998 4.527 -0.005 0.000 0.328 30 F C 0.880 176.736 175.800 0.094 0.000 1.094 30 F CA -0.146 57.845 58.000 -0.016 0.000 1.093 30 F CB 0.889 39.805 39.000 -0.139 0.000 1.214 30 F HN -0.256 nan 8.300 nan 0.000 0.518 31 K N 2.989 123.606 120.400 0.363 0.000 2.207 31 K HA 0.478 4.796 4.320 -0.003 0.000 0.255 31 K C -0.660 176.112 176.600 0.286 0.000 0.941 31 K CA -0.542 55.902 56.287 0.262 0.000 0.825 31 K CB 2.244 34.826 32.500 0.136 0.000 1.119 31 K HN 0.551 nan 8.250 nan 0.000 0.430 32 I N 2.605 123.267 120.570 0.153 0.000 2.452 32 I HA -0.047 4.121 4.170 -0.003 0.000 0.287 32 I C 1.411 177.492 176.117 -0.060 0.000 1.079 32 I CA -0.151 61.114 61.300 -0.058 0.000 1.387 32 I CB 0.749 38.704 38.000 -0.075 0.000 1.404 32 I HN 0.283 nan 8.210 nan 0.000 0.522 33 V N 4.499 124.338 119.914 -0.126 0.000 2.492 33 V HA 0.022 4.140 4.120 -0.003 0.000 0.241 33 V C 0.706 176.700 176.094 -0.166 0.000 1.041 33 V CA 1.120 63.351 62.300 -0.115 0.000 1.057 33 V CB 0.291 32.040 31.823 -0.124 0.000 0.711 33 V HN 0.906 nan 8.190 nan 0.000 0.468 34 S N -0.923 114.606 115.700 -0.285 0.000 2.588 34 S HA 0.748 5.216 4.470 -0.003 0.000 0.269 34 S C -1.026 173.425 174.600 -0.249 0.000 1.157 34 S CA -0.653 57.381 58.200 -0.276 0.000 0.824 34 S CB 2.579 65.542 63.200 -0.394 0.000 1.126 34 S HN 0.194 nan 8.310 nan 0.000 0.464 35 M N 1.046 120.708 119.600 0.103 0.000 2.373 35 M HA 0.536 5.014 4.480 -0.003 0.000 0.290 35 M C -2.493 173.995 176.300 0.315 0.000 1.143 35 M CA -0.254 55.194 55.300 0.247 0.000 0.949 35 M CB 1.917 34.555 32.600 0.063 0.000 1.756 35 M HN 0.889 nan 8.290 nan 0.000 0.494 36 K N 2.942 123.501 120.400 0.266 0.000 2.464 36 K HA 0.538 4.857 4.320 -0.003 0.000 0.253 36 K C -1.911 174.635 176.600 -0.091 0.000 0.933 36 K CA -0.599 55.653 56.287 -0.059 0.000 0.801 36 K CB 2.860 35.147 32.500 -0.354 0.000 1.271 36 K HN 0.564 nan 8.250 nan 0.000 0.430 37 F N 2.181 121.922 119.950 -0.349 0.000 2.420 37 F HA 0.461 4.986 4.527 -0.003 0.000 0.342 37 F C -1.436 174.100 175.800 -0.440 0.000 1.113 37 F CA -0.590 57.273 58.000 -0.228 0.000 1.059 37 F CB 0.709 39.644 39.000 -0.108 0.000 1.128 37 F HN 0.461 nan 8.300 nan 0.000 0.475 38 W N 5.584 126.379 121.300 -0.843 0.000 2.393 38 W HA 0.318 4.976 4.660 -0.004 0.000 0.315 38 W C 1.044 176.935 176.519 -1.045 0.000 1.009 38 W CA -0.564 56.371 57.345 -0.683 0.000 1.313 38 W CB 1.546 30.798 29.460 -0.347 0.000 1.269 38 W HN 0.647 nan 8.180 nan 0.000 0.420 39 S N 1.321 116.613 115.700 -0.681 0.000 2.399 39 S HA -0.120 4.349 4.470 -0.003 0.000 0.231 39 S C 0.621 175.052 174.600 -0.282 0.000 1.022 39 S CA 0.931 58.851 58.200 -0.467 0.000 0.983 39 S CB 0.126 63.282 63.200 -0.074 0.000 0.803 39 S HN 0.468 nan 8.310 nan 0.000 0.480 40 K N 0.497 120.807 120.400 -0.149 0.000 2.619 40 K HA 0.564 4.882 4.320 -0.003 0.000 0.251 40 K C -1.271 175.311 176.600 -0.030 0.000 0.987 40 K CA -0.395 55.826 56.287 -0.110 0.000 0.844 40 K CB 1.628 34.079 32.500 -0.082 0.000 1.237 40 K HN 0.241 nan 8.250 nan 0.000 0.447 41 A N 4.855 127.620 122.820 -0.091 0.000 2.440 41 A HA 0.377 4.695 4.320 -0.003 0.000 0.251 41 A C -2.297 175.180 177.584 -0.178 0.000 1.089 41 A CA -1.023 50.903 52.037 -0.185 0.000 0.779 41 A CB -0.302 18.517 19.000 -0.302 0.000 1.022 41 A HN 0.478 nan 8.150 nan 0.000 0.492 42 P HA 0.056 nan 4.420 nan 0.000 0.262 42 P C 0.817 177.998 177.300 -0.198 0.000 1.182 42 P CA 0.065 63.063 63.100 -0.171 0.000 0.761 42 P CB 0.450 32.036 31.700 -0.190 0.000 0.795 43 R N 4.129 124.550 120.500 -0.131 0.000 2.105 43 R HA -0.213 4.126 4.340 -0.003 0.000 0.239 43 R C 1.999 178.229 176.300 -0.117 0.000 1.135 43 R CA 1.606 57.639 56.100 -0.111 0.000 0.967 43 R CB -0.407 29.849 30.300 -0.073 0.000 0.861 43 R HN 0.535 nan 8.270 nan 0.000 0.442 44 N N 0.161 118.784 118.700 -0.128 0.000 2.061 44 N HA -0.210 4.528 4.740 -0.003 0.000 0.193 44 N C 1.527 176.912 175.510 -0.208 0.000 1.030 44 N CA 1.371 54.344 53.050 -0.129 0.000 0.856 44 N CB 0.013 38.423 38.487 -0.127 0.000 1.023 44 N HN 0.124 nan 8.380 nan 0.000 0.424 45 L N 1.627 122.633 121.223 -0.361 0.000 2.042 45 L HA -0.141 4.197 4.340 -0.003 0.000 0.210 45 L C 2.337 178.911 176.870 -0.493 0.000 1.076 45 L CA 1.065 55.518 54.840 -0.646 0.000 0.749 45 L CB -0.851 40.560 42.059 -1.079 0.000 0.893 45 L HN 0.295 nan 8.230 nan 0.000 0.432 46 I N -0.631 119.787 120.570 -0.255 0.000 2.226 46 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 46 I C 2.456 178.632 176.117 0.097 0.000 1.100 46 I CA 1.197 62.486 61.300 -0.018 0.000 1.374 46 I CB -1.093 36.905 38.000 -0.003 0.000 1.057 46 I HN 0.403 nan 8.210 nan 0.000 0.413 47 E N 0.335 120.572 120.200 0.061 0.000 2.077 47 E HA -0.239 4.110 4.350 -0.003 0.000 0.193 47 E C 2.234 178.954 176.600 0.200 0.000 0.989 47 E CA 1.128 57.666 56.400 0.229 0.000 0.800 47 E CB -0.050 29.756 29.700 0.178 0.000 0.746 47 E HN 0.560 nan 8.360 nan 0.000 0.452 48 Q N -0.522 119.292 119.800 0.025 0.000 2.046 48 Q HA -0.214 4.124 4.340 -0.003 0.000 0.200 48 Q C 2.124 178.118 176.000 -0.011 0.000 0.975 48 Q CA 1.554 57.340 55.803 -0.027 0.000 0.836 48 Q CB -0.256 28.396 28.738 -0.144 0.000 0.896 48 Q HN 0.400 nan 8.270 nan 0.000 0.428 49 H N -0.585 118.397 119.070 -0.146 0.000 2.353 49 H HA -0.172 4.383 4.556 -0.003 0.000 0.298 49 H C 0.475 175.691 175.328 -0.186 0.000 1.103 49 H CA 1.672 57.606 56.048 -0.191 0.000 1.293 49 H CB 0.068 29.703 29.762 -0.211 0.000 1.372 49 H HN 0.262 nan 8.280 nan 0.000 0.501 50 Y N 0.619 121.073 120.300 0.257 0.000 2.658 50 Y HA 0.093 4.641 4.550 -0.004 0.000 0.276 50 Y C 1.745 177.910 175.900 0.441 0.000 1.167 50 Y CA -0.393 57.909 58.100 0.337 0.000 1.230 50 Y CB 0.315 38.948 38.460 0.288 0.000 1.144 50 Y HN 0.309 nan 8.280 nan 0.000 0.529 51 K N -0.136 120.462 120.400 0.330 0.000 2.074 51 K HA -0.288 4.031 4.320 -0.003 0.000 0.209 51 K C 1.355 178.001 176.600 0.076 0.000 1.048 51 K CA 2.164 58.538 56.287 0.144 0.000 0.926 51 K CB -0.237 32.291 32.500 0.046 0.000 0.713 51 K HN 0.198 nan 8.250 nan 0.000 0.444 52 E N 0.508 120.791 120.200 0.138 0.000 2.236 52 E HA -0.204 4.145 4.350 -0.003 0.000 0.205 52 E C 1.446 177.982 176.600 -0.107 0.000 1.028 52 E CA 1.719 58.115 56.400 -0.006 0.000 0.827 52 E CB -0.068 29.598 29.700 -0.057 0.000 0.735 52 E HN 0.561 nan 8.360 nan 0.000 0.470 53 H N -1.846 117.261 119.070 0.061 0.000 2.586 53 H HA 0.171 4.725 4.556 -0.003 0.000 0.273 53 H C 1.699 176.834 175.328 -0.321 0.000 0.997 53 H CA 0.658 56.721 56.048 0.024 0.000 1.177 53 H CB 0.520 30.484 29.762 0.336 0.000 1.471 53 H HN 0.160 nan 8.280 nan 0.000 0.538 54 S N 0.798 116.126 115.700 -0.620 0.000 2.465 54 S HA -0.143 4.325 4.470 -0.003 0.000 0.241 54 S C 1.609 175.847 174.600 -0.605 0.000 1.000 54 S CA 1.123 58.525 58.200 -1.330 0.000 0.964 54 S CB 0.046 62.636 63.200 -1.017 0.000 0.763 54 S HN 0.252 nan 8.310 nan 0.000 0.512 55 E N 0.719 120.713 120.200 -0.344 0.000 2.415 55 E HA 0.171 4.519 4.350 -0.003 0.000 0.197 55 E C 0.437 176.919 176.600 -0.196 0.000 1.007 55 E CA 0.109 56.379 56.400 -0.216 0.000 0.890 55 E CB 0.030 29.635 29.700 -0.158 0.000 0.891 55 E HN 0.508 nan 8.360 nan 0.000 0.496 56 Q N 0.271 119.908 119.800 -0.272 0.000 2.395 56 Q HA 0.025 4.363 4.340 -0.003 0.000 0.271 56 Q C 1.264 177.055 176.000 -0.349 0.000 1.026 56 Q CA 0.460 56.017 55.803 -0.410 0.000 0.900 56 Q CB 1.010 29.186 28.738 -0.937 0.000 1.266 56 Q HN 0.188 nan 8.270 nan 0.000 0.430 57 S N 1.263 116.828 115.700 -0.225 0.000 2.399 57 S HA -0.209 4.259 4.470 -0.003 0.000 0.231 57 S C 1.558 176.150 174.600 -0.013 0.000 1.022 57 S CA 1.597 59.756 58.200 -0.069 0.000 0.983 57 S CB -0.578 62.627 63.200 0.008 0.000 0.803 57 S HN 0.716 nan 8.310 nan 0.000 0.480 58 Y N -0.108 120.248 120.300 0.093 0.000 2.529 58 Y HA 0.389 4.938 4.550 -0.002 0.000 0.290 58 Y C 1.660 177.603 175.900 0.072 0.000 1.177 58 Y CA -1.205 56.930 58.100 0.058 0.000 1.305 58 Y CB -1.052 37.422 38.460 0.024 0.000 1.047 58 Y HN 0.211 nan 8.280 nan 0.000 0.522 59 F N 2.090 121.966 119.950 -0.124 0.000 2.154 59 F HA -0.258 4.268 4.527 -0.003 0.000 0.301 59 F C 1.810 177.639 175.800 0.048 0.000 1.087 59 F CA 2.007 59.994 58.000 -0.022 0.000 1.274 59 F CB -0.165 38.782 39.000 -0.089 0.000 1.009 59 F HN 0.089 nan 8.300 nan 0.000 0.485 60 N N 0.278 118.970 118.700 -0.013 0.000 2.250 60 N HA -0.133 4.605 4.740 -0.003 0.000 0.181 60 N C 1.331 176.791 175.510 -0.084 0.000 1.017 60 N CA 1.286 54.277 53.050 -0.099 0.000 0.866 60 N CB -0.463 38.043 38.487 0.031 0.000 0.985 60 N HN 0.334 nan 8.380 nan 0.000 0.429 61 D N 1.237 121.632 120.400 -0.009 0.000 2.117 61 D HA -0.122 4.517 4.640 -0.003 0.000 0.197 61 D C 2.051 178.351 176.300 -0.001 0.000 0.987 61 D CA 0.428 54.433 54.000 0.008 0.000 0.829 61 D CB -0.248 40.571 40.800 0.032 0.000 0.961 61 D HN 0.144 nan 8.370 nan 0.000 0.460 62 L N 0.484 121.684 121.223 -0.038 0.000 2.046 62 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 62 L C 2.124 178.941 176.870 -0.088 0.000 1.077 62 L CA 1.626 56.423 54.840 -0.073 0.000 0.747 62 L CB -0.626 41.345 42.059 -0.146 0.000 0.896 62 L HN 0.036 nan 8.230 nan 0.000 0.432 63 C N -0.044 119.111 119.300 -0.241 0.000 2.453 63 C HA -0.114 4.344 4.460 -0.003 0.000 0.277 63 C C 2.348 177.277 174.990 -0.100 0.000 1.262 63 C CA 0.638 59.532 59.018 -0.207 0.000 1.718 63 C CB -1.149 26.381 27.740 -0.350 0.000 2.031 63 C HN 0.586 nan 8.230 nan 0.000 0.480 64 D N 0.314 120.673 120.400 -0.069 0.000 2.116 64 D HA -0.180 4.458 4.640 -0.003 0.000 0.193 64 D C 1.725 178.031 176.300 0.009 0.000 0.998 64 D CA 1.377 55.362 54.000 -0.024 0.000 0.836 64 D CB -0.616 40.187 40.800 0.004 0.000 0.951 64 D HN 0.581 nan 8.370 nan 0.000 0.449 65 F N 0.705 120.610 119.950 -0.074 0.000 2.102 65 F HA -0.197 4.327 4.527 -0.004 0.000 0.298 65 F C 2.130 177.902 175.800 -0.046 0.000 1.105 65 F CA 1.139 59.105 58.000 -0.055 0.000 1.239 65 F CB -0.084 38.880 39.000 -0.061 0.000 0.991 65 F HN -0.182 nan 8.300 nan 0.000 0.474 66 M N -0.151 119.275 119.600 -0.291 0.000 2.539 66 M HA -0.085 4.393 4.480 -0.003 0.000 0.261 66 M C 1.627 177.744 176.300 -0.306 0.000 1.069 66 M CA 0.734 55.822 55.300 -0.354 0.000 1.081 66 M CB -0.952 31.610 32.600 -0.063 0.000 1.412 66 M HN 0.192 nan 8.290 nan 0.000 0.482 67 V N -0.266 119.505 119.914 -0.238 0.000 3.380 67 V HA 0.039 4.157 4.120 -0.003 0.000 0.307 67 V C 1.627 177.620 176.094 -0.169 0.000 1.434 67 V CA 0.751 62.943 62.300 -0.180 0.000 1.075 67 V CB 0.095 31.844 31.823 -0.123 0.000 0.954 67 V HN 0.509 nan 8.190 nan 0.000 0.444 68 S N -0.687 114.889 115.700 -0.208 0.000 2.593 68 S HA 0.465 4.933 4.470 -0.003 0.000 0.217 68 S C 0.768 175.286 174.600 -0.137 0.000 0.966 68 S CA 0.425 58.545 58.200 -0.132 0.000 0.914 68 S CB 0.510 63.667 63.200 -0.072 0.000 0.776 68 S HN 0.697 nan 8.310 nan 0.000 0.523 69 G N 0.585 109.264 108.800 -0.202 0.000 2.428 69 G HA2 0.524 4.482 3.960 -0.003 0.000 0.304 69 G HA3 0.524 4.482 3.960 -0.003 0.000 0.304 69 G C -3.628 171.077 174.900 -0.323 0.000 1.303 69 G CA -1.092 43.885 45.100 -0.205 0.000 0.825 69 G HN 0.071 nan 8.290 nan 0.000 0.484 70 P HA 0.478 nan 4.420 nan 0.000 0.272 70 P C -0.163 176.727 177.300 -0.683 0.000 1.223 70 P CA -0.271 62.350 63.100 -0.800 0.000 0.784 70 P CB 0.931 31.849 31.700 -1.304 0.000 0.923 71 I N -1.417 118.885 120.570 -0.446 0.000 2.892 71 I HA 0.628 4.796 4.170 -0.003 0.000 0.306 71 I C -1.150 175.006 176.117 0.066 0.000 1.078 71 I CA -1.466 59.775 61.300 -0.099 0.000 1.032 71 I CB 2.249 40.137 38.000 -0.186 0.000 1.229 71 I HN 0.107 nan 8.210 nan 0.000 0.435 72 I N 3.066 123.778 120.570 0.237 0.000 2.433 72 I HA 0.338 4.506 4.170 -0.003 0.000 0.292 72 I C -0.160 176.005 176.117 0.079 0.000 1.001 72 I CA -0.497 60.955 61.300 0.253 0.000 1.119 72 I CB 2.272 40.476 38.000 0.340 0.000 1.289 72 I HN 0.748 nan 8.210 nan 0.000 0.438 73 S N 7.099 122.867 115.700 0.113 0.000 2.451 73 S HA 0.791 5.259 4.470 -0.003 0.000 0.301 73 S C -0.718 174.043 174.600 0.269 0.000 1.116 73 S CA -0.653 57.544 58.200 -0.005 0.000 1.093 73 S CB 1.285 64.382 63.200 -0.170 0.000 1.017 73 S HN 0.458 nan 8.310 nan 0.000 0.482 74 I N 2.363 123.010 120.570 0.128 0.000 2.582 74 I HA 0.396 4.565 4.170 -0.003 0.000 0.292 74 I C -1.031 174.965 176.117 -0.203 0.000 1.066 74 I CA -1.261 59.987 61.300 -0.087 0.000 1.053 74 I CB 2.407 40.185 38.000 -0.371 0.000 1.241 74 I HN 0.396 nan 8.210 nan 0.000 0.421 75 V N 6.095 125.757 119.914 -0.421 0.000 2.350 75 V HA 0.328 4.446 4.120 -0.003 0.000 0.276 75 V C -0.712 175.191 176.094 -0.319 0.000 1.028 75 V CA -0.444 61.650 62.300 -0.344 0.000 0.860 75 V CB 0.678 32.229 31.823 -0.453 0.000 0.990 75 V HN 0.444 nan 8.190 nan 0.000 0.453 76 Y N 2.884 123.151 120.300 -0.055 0.000 2.387 76 Y HA 0.559 5.108 4.550 -0.002 0.000 0.330 76 Y C 0.430 176.336 175.900 0.009 0.000 1.133 76 Y CA -0.388 57.700 58.100 -0.020 0.000 1.152 76 Y CB 1.787 40.207 38.460 -0.066 0.000 1.215 76 Y HN 0.600 nan 8.280 nan 0.000 0.466 77 E N 1.398 121.773 120.200 0.291 0.000 2.248 77 E HA 0.704 5.053 4.350 -0.003 0.000 0.267 77 E C -0.822 175.996 176.600 0.363 0.000 0.877 77 E CA -0.617 55.921 56.400 0.230 0.000 0.759 77 E CB 1.892 31.670 29.700 0.131 0.000 1.182 77 E HN 0.863 nan 8.360 nan 0.000 0.418 78 G N 1.253 110.263 108.800 0.349 0.000 2.322 78 G HA2 0.108 4.066 3.960 -0.003 0.000 0.295 78 G HA3 0.108 4.066 3.960 -0.003 0.000 0.295 78 G C -1.077 173.995 174.900 0.287 0.000 1.369 78 G CA -0.810 44.491 45.100 0.334 0.000 0.821 78 G HN 0.368 nan 8.290 nan 0.000 0.536 79 T N 1.221 115.871 114.554 0.161 0.000 2.793 79 T HA 0.354 4.702 4.350 -0.003 0.000 0.289 79 T C 0.603 175.427 174.700 0.207 0.000 0.956 79 T CA 1.894 64.068 62.100 0.124 0.000 1.177 79 T CB 0.461 69.352 68.868 0.038 0.000 0.897 79 T HN 1.062 nan 8.240 nan 0.000 0.533 80 D N 1.798 122.286 120.400 0.146 0.000 2.870 80 D HA -0.229 4.409 4.640 -0.003 0.000 0.228 80 D C 1.177 177.550 176.300 0.121 0.000 1.147 80 D CA 0.838 54.908 54.000 0.117 0.000 0.757 80 D CB -1.097 39.765 40.800 0.104 0.000 1.091 80 D HN 0.663 nan 8.370 nan 0.000 0.429 81 A N -0.273 122.620 122.820 0.122 0.000 1.908 81 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 81 A C 2.426 179.884 177.584 -0.210 0.000 1.181 81 A CA 1.572 53.549 52.037 -0.101 0.000 0.627 81 A CB -0.427 18.537 19.000 -0.059 0.000 0.818 81 A HN 0.536 nan 8.150 nan 0.000 0.445 82 I N -0.824 119.698 120.570 -0.079 0.000 2.142 82 I HA -0.235 3.933 4.170 -0.003 0.000 0.240 82 I C 2.878 178.948 176.117 -0.079 0.000 1.078 82 I CA 1.696 62.953 61.300 -0.072 0.000 1.343 82 I CB -0.338 37.651 38.000 -0.019 0.000 1.046 82 I HN 0.425 nan 8.210 nan 0.000 0.405 83 S N 0.467 116.143 115.700 -0.040 0.000 2.368 83 S HA -0.155 4.313 4.470 -0.003 0.000 0.224 83 S C 2.137 176.713 174.600 -0.039 0.000 1.029 83 S CA 1.213 59.397 58.200 -0.026 0.000 0.988 83 S CB -0.059 63.143 63.200 0.003 0.000 0.838 83 S HN 0.217 nan 8.310 nan 0.000 0.462 84 K N 0.960 121.335 120.400 -0.042 0.000 2.031 84 K HA 0.121 4.440 4.320 -0.003 0.000 0.205 84 K C 2.098 178.629 176.600 -0.115 0.000 1.049 84 K CA 1.160 57.439 56.287 -0.013 0.000 0.939 84 K CB -0.659 31.940 32.500 0.164 0.000 0.717 84 K HN 0.480 nan 8.250 nan 0.000 0.438 85 I N 0.843 121.235 120.570 -0.297 0.000 2.315 85 I HA -0.229 3.940 4.170 -0.003 0.000 0.248 85 I C 2.612 178.624 176.117 -0.174 0.000 1.117 85 I CA 0.769 61.874 61.300 -0.325 0.000 1.404 85 I CB -0.171 37.539 38.000 -0.483 0.000 1.071 85 I HN 0.119 nan 8.210 nan 0.000 0.419 86 R N 0.849 121.268 120.500 -0.136 0.000 2.083 86 R HA -0.165 4.173 4.340 -0.003 0.000 0.237 86 R C 2.376 178.641 176.300 -0.059 0.000 1.137 86 R CA 1.567 57.613 56.100 -0.090 0.000 0.951 86 R CB -0.481 29.779 30.300 -0.067 0.000 0.851 86 R HN 0.354 nan 8.270 nan 0.000 0.434 87 R N 0.075 120.546 120.500 -0.047 0.000 2.096 87 R HA -0.117 4.222 4.340 -0.003 0.000 0.235 87 R C 2.278 178.562 176.300 -0.026 0.000 1.127 87 R CA 0.900 56.985 56.100 -0.025 0.000 0.968 87 R CB -0.279 30.015 30.300 -0.010 0.000 0.861 87 R HN 0.044 nan 8.270 nan 0.000 0.440 88 L N 1.233 122.431 121.223 -0.040 0.000 2.046 88 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 88 L C 2.476 179.323 176.870 -0.038 0.000 1.077 88 L CA 1.747 56.565 54.840 -0.038 0.000 0.747 88 L CB -0.626 41.397 42.059 -0.060 0.000 0.896 88 L HN 0.223 nan 8.230 nan 0.000 0.432 89 Q N -0.755 119.015 119.800 -0.050 0.000 2.050 89 Q HA -0.029 4.309 4.340 -0.003 0.000 0.202 89 Q C 1.370 177.359 176.000 -0.019 0.000 0.980 89 Q CA 1.222 57.004 55.803 -0.035 0.000 0.840 89 Q CB -0.171 28.539 28.738 -0.046 0.000 0.898 89 Q HN 0.558 nan 8.270 nan 0.000 0.424 90 G N 1.088 109.877 108.800 -0.019 0.000 2.582 90 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.288 90 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.288 90 G C -0.349 174.549 174.900 -0.004 0.000 1.247 90 G CA 0.301 45.395 45.100 -0.010 0.000 0.972 90 G HN 0.820 nan 8.290 nan 0.000 0.557 91 N N -1.565 117.134 118.700 -0.003 0.000 2.525 91 N HA 0.561 5.300 4.740 -0.003 0.000 0.270 91 N C 1.011 176.518 175.510 -0.005 0.000 1.321 91 N CA -0.316 52.733 53.050 -0.002 0.000 0.797 91 N CB 0.949 39.436 38.487 -0.001 0.000 1.529 91 N HN 1.303 nan 8.380 nan 0.000 0.491 92 I N -2.139 118.425 120.570 -0.009 0.000 3.241 92 I HA 0.028 4.196 4.170 -0.003 0.000 0.280 92 I C 0.280 176.391 176.117 -0.010 0.000 1.320 92 I CA 0.822 62.115 61.300 -0.012 0.000 1.413 92 I CB -0.386 37.603 38.000 -0.020 0.000 1.060 92 I HN 0.439 nan 8.210 nan 0.000 0.500 93 L N 0.535 121.753 121.223 -0.008 0.000 2.416 93 L HA 0.167 4.505 4.340 -0.003 0.000 0.216 93 L C 0.440 177.307 176.870 -0.005 0.000 1.098 93 L CA 0.403 55.239 54.840 -0.007 0.000 0.840 93 L CB 0.005 42.060 42.059 -0.005 0.000 0.981 93 L HN 0.174 nan 8.230 nan 0.000 0.462 94 T N 1.910 116.461 114.554 -0.004 0.000 2.929 94 T HA 0.324 4.673 4.350 -0.003 0.000 0.331 94 T C -2.395 172.303 174.700 -0.004 0.000 1.120 94 T CA -1.303 60.795 62.100 -0.003 0.000 0.973 94 T CB 1.228 70.095 68.868 -0.003 0.000 1.036 94 T HN -0.147 nan 8.240 nan 0.000 0.502 95 P HA 0.327 nan 4.420 nan 0.000 0.270 95 P C 1.191 178.489 177.300 -0.003 0.000 1.223 95 P CA 0.610 63.708 63.100 -0.004 0.000 0.785 95 P CB 0.452 32.150 31.700 -0.003 0.000 0.923 96 G N -0.301 108.497 108.800 -0.004 0.000 2.258 96 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.233 96 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.233 96 G C 0.392 175.290 174.900 -0.004 0.000 1.006 96 G CA 0.417 45.515 45.100 -0.003 0.000 0.620 96 G HN 0.886 nan 8.290 nan 0.000 0.511 97 T N -1.289 113.262 114.554 -0.005 0.000 2.923 97 T HA 0.761 5.110 4.350 -0.003 0.000 0.281 97 T C 1.675 176.371 174.700 -0.008 0.000 0.995 97 T CA -0.143 61.953 62.100 -0.007 0.000 0.985 97 T CB 1.691 70.555 68.868 -0.008 0.000 1.114 97 T HN 0.196 nan 8.240 nan 0.000 0.548 98 I N 0.449 121.013 120.570 -0.010 0.000 2.113 98 I HA -0.115 4.053 4.170 -0.003 0.000 0.238 98 I C 3.089 179.204 176.117 -0.003 0.000 1.070 98 I CA 1.272 62.568 61.300 -0.008 0.000 1.332 98 I CB -0.316 37.678 38.000 -0.010 0.000 1.044 98 I HN 0.646 nan 8.210 nan 0.000 0.402 99 R N 0.640 121.139 120.500 -0.001 0.000 2.152 99 R HA -0.087 4.252 4.340 -0.003 0.000 0.232 99 R C 2.330 178.628 176.300 -0.004 0.000 1.117 99 R CA 1.196 57.296 56.100 0.000 0.000 0.981 99 R CB -0.599 29.702 30.300 0.002 0.000 0.870 99 R HN 0.485 nan 8.270 nan 0.000 0.451 100 G N 0.949 109.746 108.800 -0.005 0.000 2.408 100 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 100 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 100 G C 0.850 175.747 174.900 -0.005 0.000 1.150 100 G CA 0.752 45.849 45.100 -0.005 0.000 0.776 100 G HN 0.197 nan 8.290 nan 0.000 0.542 101 D N -0.241 120.156 120.400 -0.005 0.000 2.277 101 D HA 0.115 4.753 4.640 -0.003 0.000 0.209 101 D C 2.334 178.632 176.300 -0.004 0.000 0.970 101 D CA 0.412 54.410 54.000 -0.004 0.000 0.874 101 D CB 0.335 41.132 40.800 -0.004 0.000 0.982 101 D HN 0.334 nan 8.370 nan 0.000 0.504 102 L N -0.642 120.580 121.223 -0.003 0.000 2.749 102 L HA 0.415 4.754 4.340 -0.003 0.000 0.242 102 L C 0.695 177.565 176.870 0.001 0.000 1.103 102 L CA -0.141 54.698 54.840 -0.001 0.000 0.906 102 L CB 0.613 42.672 42.059 -0.000 0.000 1.228 102 L HN -0.165 nan 8.230 nan 0.000 0.517 103 A N -0.002 122.817 122.820 -0.002 0.000 2.354 103 A HA 0.623 4.941 4.320 -0.003 0.000 0.321 103 A C -0.069 177.507 177.584 -0.014 0.000 1.125 103 A CA -0.232 51.801 52.037 -0.005 0.000 0.799 103 A CB 1.311 20.310 19.000 -0.003 0.000 1.293 103 A HN 0.084 nan 8.150 nan 0.000 0.452 104 N N -0.580 118.105 118.700 -0.024 0.000 2.110 104 N HA 0.137 4.876 4.740 -0.003 0.000 0.230 104 N C -1.377 174.106 175.510 -0.044 0.000 1.353 104 N CA 0.072 53.105 53.050 -0.028 0.000 0.807 104 N CB 0.563 39.036 38.487 -0.022 0.000 1.244 104 N HN 0.728 nan 8.380 nan 0.000 0.504 105 D N -0.682 119.682 120.400 -0.061 0.000 2.671 105 D HA 0.293 4.931 4.640 -0.003 0.000 0.232 105 D C 0.670 176.905 176.300 -0.108 0.000 1.114 105 D CA -0.604 53.341 54.000 -0.092 0.000 0.858 105 D CB 1.634 42.358 40.800 -0.127 0.000 1.544 105 D HN 0.004 nan 8.370 nan 0.000 0.471 106 I N 1.750 122.247 120.570 -0.122 0.000 2.761 106 I HA 0.138 4.306 4.170 -0.003 0.000 0.261 106 I C 1.337 177.340 176.117 -0.191 0.000 1.198 106 I CA 1.087 62.308 61.300 -0.132 0.000 1.482 106 I CB 0.161 38.085 38.000 -0.127 0.000 1.100 106 I HN 0.530 nan 8.210 nan 0.000 0.445 107 G N -0.215 108.436 108.800 -0.248 0.000 2.645 107 G HA2 0.032 3.991 3.960 -0.003 0.000 0.207 107 G HA3 0.032 3.991 3.960 -0.003 0.000 0.207 107 G C 0.485 175.103 174.900 -0.471 0.000 1.145 107 G CA -0.230 44.657 45.100 -0.356 0.000 0.831 107 G HN 0.368 nan 8.290 nan 0.000 0.563 108 E N 1.926 121.841 120.200 -0.475 0.000 1.856 108 E HA 0.132 4.480 4.350 -0.003 0.000 0.263 108 E C -0.278 176.250 176.600 -0.120 0.000 1.137 108 E CA -0.313 55.828 56.400 -0.431 0.000 1.007 108 E CB 0.217 29.688 29.700 -0.382 0.000 1.117 108 E HN 0.513 nan 8.360 nan 0.000 0.438 109 N N 3.322 122.004 118.700 -0.030 0.000 2.351 109 N HA 0.111 4.849 4.740 -0.003 0.000 0.254 109 N C 0.646 176.201 175.510 0.076 0.000 1.241 109 N CA -0.340 52.720 53.050 0.016 0.000 0.883 109 N CB 0.126 38.612 38.487 -0.003 0.000 1.202 109 N HN 0.427 nan 8.380 nan 0.000 0.512 110 L N -1.857 119.445 121.223 0.132 0.000 3.271 110 L HA -0.260 4.078 4.340 -0.003 0.000 0.385 110 L C 0.017 176.957 176.870 0.116 0.000 0.696 110 L CA 1.631 56.543 54.840 0.120 0.000 3.118 110 L CB -1.012 41.084 42.059 0.063 0.000 0.639 110 L HN 0.435 nan 8.230 nan 0.000 0.752 111 I N -1.132 119.507 120.570 0.115 0.000 2.722 111 I HA 0.460 4.629 4.170 -0.003 0.000 0.295 111 I C -0.764 175.452 176.117 0.166 0.000 1.161 111 I CA -0.637 60.730 61.300 0.112 0.000 1.032 111 I CB 2.100 40.137 38.000 0.061 0.000 1.244 111 I HN 0.195 nan 8.210 nan 0.000 0.421 112 H N 6.201 125.317 119.070 0.077 0.000 2.524 112 H HA 0.855 5.409 4.556 -0.003 0.000 0.353 112 H C -1.450 173.931 175.328 0.088 0.000 1.136 112 H CA -0.342 55.774 56.048 0.114 0.000 1.193 112 H CB 1.920 31.777 29.762 0.159 0.000 1.558 112 H HN 0.701 nan 8.280 nan 0.000 0.515 113 A N 3.389 125.820 122.820 -0.649 0.000 2.398 113 A HA 0.450 4.769 4.320 -0.003 0.000 0.301 113 A C -0.566 176.671 177.584 -0.579 0.000 1.041 113 A CA -0.777 50.999 52.037 -0.435 0.000 0.711 113 A CB 1.138 20.018 19.000 -0.199 0.000 1.240 113 A HN 0.787 nan 8.150 nan 0.000 0.420 114 S N 1.499 117.061 115.700 -0.231 0.000 2.561 114 S HA 0.080 4.549 4.470 -0.003 0.000 0.294 114 S C 0.705 175.270 174.600 -0.059 0.000 1.294 114 S CA 0.846 59.026 58.200 -0.032 0.000 1.055 114 S CB 0.383 63.630 63.200 0.077 0.000 0.819 114 S HN 0.819 nan 8.310 nan 0.000 0.503 115 D N -0.423 119.977 120.400 0.000 0.000 2.369 115 D HA 0.127 4.765 4.640 -0.003 0.000 0.211 115 D C 0.349 176.659 176.300 0.017 0.000 1.077 115 D CA -0.090 53.913 54.000 0.004 0.000 0.842 115 D CB -0.020 40.801 40.800 0.035 0.000 0.947 115 D HN 0.437 nan 8.370 nan 0.000 0.509 116 S N -1.760 113.955 115.700 0.025 0.000 2.615 116 S HA 0.238 4.706 4.470 -0.003 0.000 0.268 116 S C 0.459 175.077 174.600 0.030 0.000 1.146 116 S CA -0.807 57.408 58.200 0.025 0.000 0.818 116 S CB 1.339 64.556 63.200 0.030 0.000 1.111 116 S HN -0.140 nan 8.310 nan 0.000 0.465 117 E N 0.499 120.715 120.200 0.027 0.000 2.085 117 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 117 E C 0.697 177.318 176.600 0.035 0.000 0.994 117 E CA 1.777 58.194 56.400 0.030 0.000 0.801 117 E CB -0.202 29.513 29.700 0.026 0.000 0.743 117 E HN 0.616 nan 8.360 nan 0.000 0.453 118 D N 0.074 120.493 120.400 0.032 0.000 2.117 118 D HA -0.113 4.526 4.640 -0.003 0.000 0.198 118 D C 2.228 178.552 176.300 0.039 0.000 0.982 118 D CA 1.535 55.554 54.000 0.032 0.000 0.828 118 D CB -0.352 40.462 40.800 0.024 0.000 0.967 118 D HN 0.118 nan 8.370 nan 0.000 0.464 119 S N 0.566 116.293 115.700 0.045 0.000 2.402 119 S HA -0.041 4.428 4.470 -0.003 0.000 0.229 119 S C 2.127 176.775 174.600 0.080 0.000 1.021 119 S CA 1.086 59.319 58.200 0.055 0.000 0.974 119 S CB -0.228 63.013 63.200 0.068 0.000 0.800 119 S HN 0.220 nan 8.310 nan 0.000 0.484 120 A N 1.428 124.296 122.820 0.079 0.000 1.930 120 A HA 0.122 4.441 4.320 -0.003 0.000 0.217 120 A C 2.386 180.031 177.584 0.102 0.000 1.175 120 A CA 1.505 53.600 52.037 0.098 0.000 0.627 120 A CB -0.968 18.075 19.000 0.070 0.000 0.815 120 A HN 0.450 nan 8.150 nan 0.000 0.443 121 V N 0.375 120.335 119.914 0.076 0.000 2.379 121 V HA -0.198 3.921 4.120 -0.003 0.000 0.245 121 V C 2.383 178.525 176.094 0.079 0.000 1.044 121 V CA 2.228 64.572 62.300 0.072 0.000 1.036 121 V CB -0.708 31.145 31.823 0.051 0.000 0.664 121 V HN 0.613 nan 8.190 nan 0.000 0.453 122 D N 0.440 120.878 120.400 0.063 0.000 2.087 122 D HA -0.206 4.432 4.640 -0.003 0.000 0.192 122 D C 2.191 178.539 176.300 0.080 0.000 0.993 122 D CA 1.868 55.897 54.000 0.049 0.000 0.828 122 D CB -0.105 40.708 40.800 0.022 0.000 0.968 122 D HN 0.537 nan 8.370 nan 0.000 0.448 123 E N -0.328 119.943 120.200 0.119 0.000 2.085 123 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 123 E C 2.439 179.266 176.600 0.378 0.000 0.994 123 E CA 0.733 57.275 56.400 0.237 0.000 0.801 123 E CB -0.103 29.765 29.700 0.280 0.000 0.743 123 E HN 0.409 nan 8.360 nan 0.000 0.453 124 I N 1.199 121.950 120.570 0.303 0.000 2.286 124 I HA -0.278 3.891 4.170 -0.003 0.000 0.248 124 I C 2.502 178.813 176.117 0.324 0.000 1.115 124 I CA 1.248 62.758 61.300 0.350 0.000 1.392 124 I CB -0.324 37.801 38.000 0.208 0.000 1.065 124 I HN 0.135 nan 8.210 nan 0.000 0.418 125 S N 0.941 116.756 115.700 0.190 0.000 2.406 125 S HA -0.070 4.398 4.470 -0.003 0.000 0.228 125 S C 1.924 176.565 174.600 0.068 0.000 1.020 125 S CA 0.658 58.934 58.200 0.126 0.000 0.965 125 S CB -0.700 62.542 63.200 0.069 0.000 0.798 125 S HN 0.386 nan 8.310 nan 0.000 0.488 126 I N 0.083 120.658 120.570 0.008 0.000 2.090 126 I HA -0.161 4.007 4.170 -0.003 0.000 0.236 126 I C 2.434 178.380 176.117 -0.285 0.000 1.064 126 I CA 1.686 62.852 61.300 -0.223 0.000 1.324 126 I CB -0.517 37.226 38.000 -0.429 0.000 1.044 126 I HN 0.335 nan 8.210 nan 0.000 0.399 127 W N -0.207 121.102 121.300 0.014 0.000 2.518 127 W HA 0.008 4.668 4.660 0.000 0.000 0.273 127 W C 0.682 176.993 176.519 -0.347 0.000 1.247 127 W CA 0.116 57.375 57.345 -0.143 0.000 1.288 127 W CB -0.057 29.346 29.460 -0.095 0.000 1.107 127 W HN -0.078 nan 8.180 nan 0.000 0.586 128 F N 0.677 120.802 119.950 0.292 0.000 2.584 128 F HA 0.289 4.814 4.527 -0.003 0.000 0.328 128 F C -1.611 174.262 175.800 0.122 0.000 1.407 128 F CA -2.121 56.001 58.000 0.203 0.000 1.145 128 F CB 0.558 39.666 39.000 0.178 0.000 1.440 128 F HN -0.273 nan 8.300 nan 0.000 0.580 129 P HA -0.200 nan 4.420 nan 0.000 0.222 129 P C 0.801 178.167 177.300 0.111 0.000 1.147 129 P CA 1.027 64.192 63.100 0.109 0.000 0.790 129 P CB 0.221 31.949 31.700 0.047 0.000 0.780 130 E N 0.933 121.215 120.200 0.136 0.000 3.187 130 E HA 0.037 4.386 4.350 -0.003 0.000 0.297 130 E C -0.535 176.128 176.600 0.105 0.000 1.515 130 E CA 0.189 56.655 56.400 0.110 0.000 1.641 130 E CB -0.994 28.776 29.700 0.116 0.000 1.314 130 E HN 0.227 nan 8.360 nan 0.000 0.462 131 T N 0.000 114.611 114.554 0.095 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.145 62.100 0.075 0.000 1.349 131 T CB 0.000 68.917 68.868 0.081 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658