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_A 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 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.932 174.900 0.053 0.000 0.946 0 G CA 0.000 45.123 45.100 0.038 0.000 0.502 1 L N 2.492 123.746 121.223 0.051 0.000 2.462 1 L HA 0.534 4.871 4.340 -0.005 0.000 0.272 1 L C 0.196 177.105 176.870 0.065 0.000 1.166 1 L CA 0.588 55.467 54.840 0.065 0.000 0.880 1 L CB 0.960 43.051 42.059 0.053 0.000 1.142 1 L HN 0.394 nan 8.230 nan 0.000 0.473 2 Q N 4.238 124.087 119.800 0.082 0.000 2.484 2 Q HA 0.623 4.960 4.340 -0.005 0.000 0.285 2 Q C -1.046 174.993 176.000 0.065 0.000 1.097 2 Q CA -1.064 54.777 55.803 0.062 0.000 0.802 2 Q CB 2.421 31.189 28.738 0.050 0.000 1.444 2 Q HN 0.494 nan 8.270 nan 0.000 0.429 3 R N 0.053 120.580 120.500 0.046 0.000 2.637 3 R HA 0.664 5.001 4.340 -0.005 0.000 0.291 3 R C -0.858 175.463 176.300 0.035 0.000 0.963 3 R CA -0.437 55.687 56.100 0.041 0.000 0.901 3 R CB 2.249 32.565 30.300 0.026 0.000 1.160 3 R HN 0.464 nan 8.270 nan 0.000 0.457 4 T N 1.573 116.149 114.554 0.038 0.000 2.906 4 T HA 0.500 4.847 4.350 -0.005 0.000 0.295 4 T C -1.654 173.104 174.700 0.096 0.000 1.075 4 T CA -0.693 61.435 62.100 0.046 0.000 1.005 4 T CB 1.363 70.218 68.868 -0.021 0.000 1.136 4 T HN 0.348 nan 8.240 nan 0.000 0.498 5 L N 3.876 125.183 121.223 0.140 0.000 2.296 5 L HA 0.833 5.170 4.340 -0.005 0.000 0.286 5 L C -1.237 175.757 176.870 0.207 0.000 1.023 5 L CA -0.345 54.615 54.840 0.200 0.000 0.812 5 L CB 1.271 43.511 42.059 0.302 0.000 1.223 5 L HN 0.437 nan 8.230 nan 0.000 0.421 6 V N 6.247 126.267 119.914 0.177 0.000 2.604 6 V HA 0.468 4.585 4.120 -0.005 0.000 0.305 6 V C -0.254 175.870 176.094 0.050 0.000 1.043 6 V CA -0.578 61.822 62.300 0.166 0.000 0.888 6 V CB 1.885 33.873 31.823 0.274 0.000 0.995 6 V HN 0.601 nan 8.190 nan 0.000 0.429 7 L N 5.336 126.573 121.223 0.023 0.000 2.313 7 L HA 0.571 4.908 4.340 -0.005 0.000 0.283 7 L C -0.662 176.211 176.870 0.005 0.000 1.013 7 L CA -0.665 54.090 54.840 -0.142 0.000 0.816 7 L CB 1.764 43.617 42.059 -0.345 0.000 1.236 7 L HN 0.391 nan 8.230 nan 0.000 0.419 8 I N 3.422 124.013 120.570 0.036 0.000 2.325 8 I HA 0.260 4.427 4.170 -0.005 0.000 0.291 8 I C 0.376 176.585 176.117 0.153 0.000 1.019 8 I CA -0.370 60.987 61.300 0.095 0.000 1.302 8 I CB 1.046 39.100 38.000 0.089 0.000 1.401 8 I HN 0.588 nan 8.210 nan 0.000 0.485 9 K N 7.359 127.839 120.400 0.134 0.000 2.090 9 K HA 0.293 4.610 4.320 -0.005 0.000 0.250 9 K C -1.554 175.158 176.600 0.187 0.000 1.004 9 K CA -1.403 54.946 56.287 0.102 0.000 0.919 9 K CB 0.604 33.206 32.500 0.171 0.000 1.045 9 K HN 0.183 nan 8.250 nan 0.000 0.471 10 P HA -0.246 nan 4.420 nan 0.000 0.217 10 P C 0.545 177.984 177.300 0.231 0.000 1.151 10 P CA 1.490 64.596 63.100 0.011 0.000 0.849 10 P CB 0.052 31.515 31.700 -0.394 0.000 0.787 11 D N -0.464 120.136 120.400 0.333 0.000 2.218 11 D HA -0.121 4.516 4.640 -0.005 0.000 0.204 11 D C 1.713 178.131 176.300 0.197 0.000 0.976 11 D CA 1.392 55.586 54.000 0.324 0.000 0.853 11 D CB -1.011 40.000 40.800 0.350 0.000 0.939 11 D HN 0.138 nan 8.370 nan 0.000 0.481 12 A N 0.015 122.934 122.820 0.165 0.000 1.930 12 A HA -0.001 4.316 4.320 -0.005 0.000 0.217 12 A C 1.975 179.520 177.584 -0.065 0.000 1.175 12 A CA 0.665 52.706 52.037 0.007 0.000 0.627 12 A CB -0.905 18.041 19.000 -0.091 0.000 0.815 12 A HN 0.181 nan 8.150 nan 0.000 0.443 13 F N -0.141 119.851 119.950 0.070 0.000 2.163 13 F HA -0.065 4.467 4.527 0.009 0.000 0.297 13 F C 2.467 178.306 175.800 0.065 0.000 1.094 13 F CA 1.430 59.475 58.000 0.075 0.000 1.290 13 F CB -0.194 38.858 39.000 0.086 0.000 1.017 13 F HN 0.188 nan 8.300 nan 0.000 0.483 14 E N 0.735 121.084 120.200 0.249 0.000 2.110 14 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 14 E C 1.835 178.499 176.600 0.106 0.000 0.988 14 E CA 1.096 57.592 56.400 0.160 0.000 0.804 14 E CB -0.059 29.731 29.700 0.150 0.000 0.745 14 E HN 0.380 nan 8.360 nan 0.000 0.458 15 R N -0.418 120.134 120.500 0.087 0.000 2.359 15 R HA 0.129 4.466 4.340 -0.005 0.000 0.231 15 R C 0.274 176.589 176.300 0.025 0.000 0.913 15 R CA 0.342 56.472 56.100 0.049 0.000 1.075 15 R CB 0.389 30.714 30.300 0.042 0.000 1.087 15 R HN -0.083 nan 8.270 nan 0.000 0.515 16 S N 0.630 116.342 115.700 0.021 0.000 3.706 16 S HA -0.128 4.340 4.470 -0.005 0.000 0.363 16 S C 0.363 174.939 174.600 -0.039 0.000 0.999 16 S CA 0.442 58.638 58.200 -0.008 0.000 1.143 16 S CB -1.327 61.879 63.200 0.010 0.000 0.902 16 S HN 0.397 nan 8.310 nan 0.000 0.476 17 L N -0.690 120.491 121.223 -0.071 0.000 2.959 17 L HA 0.192 4.529 4.340 -0.005 0.000 0.259 17 L C 1.841 178.641 176.870 -0.116 0.000 1.185 17 L CA -0.102 54.696 54.840 -0.070 0.000 0.998 17 L CB 0.259 42.294 42.059 -0.039 0.000 1.337 17 L HN 0.309 nan 8.230 nan 0.000 0.555 18 V N 0.767 120.556 119.914 -0.209 0.000 2.255 18 V HA -0.329 3.789 4.120 -0.005 0.000 0.247 18 V C 2.743 178.765 176.094 -0.120 0.000 1.051 18 V CA 2.320 64.460 62.300 -0.267 0.000 1.018 18 V CB -0.639 30.900 31.823 -0.473 0.000 0.641 18 V HN 0.561 nan 8.190 nan 0.000 0.445 19 A N -0.120 122.650 122.820 -0.084 0.000 1.933 19 A HA -0.246 4.071 4.320 -0.005 0.000 0.218 19 A C 2.179 179.750 177.584 -0.021 0.000 1.175 19 A CA 1.977 53.993 52.037 -0.034 0.000 0.628 19 A CB -0.539 18.446 19.000 -0.026 0.000 0.814 19 A HN 0.604 nan 8.150 nan 0.000 0.444 20 E N 0.520 120.703 120.200 -0.030 0.000 2.058 20 E HA -0.190 4.157 4.350 -0.005 0.000 0.194 20 E C 1.644 178.235 176.600 -0.015 0.000 0.997 20 E CA 1.856 58.244 56.400 -0.019 0.000 0.801 20 E CB -0.438 29.249 29.700 -0.021 0.000 0.746 20 E HN 0.644 nan 8.360 nan 0.000 0.450 21 I N -0.192 120.366 120.570 -0.021 0.000 2.163 21 I HA -0.267 3.900 4.170 -0.005 0.000 0.240 21 I C 2.596 178.717 176.117 0.008 0.000 1.081 21 I CA 1.343 62.637 61.300 -0.011 0.000 1.353 21 I CB -0.293 37.698 38.000 -0.015 0.000 1.054 21 I HN 0.196 nan 8.210 nan 0.000 0.407 22 M N 0.287 119.906 119.600 0.031 0.000 2.159 22 M HA -0.124 4.353 4.480 -0.005 0.000 0.263 22 M C 2.364 178.700 176.300 0.062 0.000 1.063 22 M CA 1.901 57.255 55.300 0.090 0.000 1.110 22 M CB -0.843 31.823 32.600 0.110 0.000 1.374 22 M HN 0.396 nan 8.290 nan 0.000 0.411 23 G N 0.275 109.093 108.800 0.030 0.000 2.422 23 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.218 23 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.218 23 G C 1.639 176.544 174.900 0.009 0.000 1.146 23 G CA 0.655 45.768 45.100 0.020 0.000 0.769 23 G HN 0.385 nan 8.290 nan 0.000 0.547 24 R N -0.234 120.265 120.500 -0.002 0.000 2.092 24 R HA 0.087 4.424 4.340 -0.005 0.000 0.231 24 R C 2.548 178.840 176.300 -0.014 0.000 1.119 24 R CA 0.996 57.090 56.100 -0.009 0.000 0.970 24 R CB -0.297 29.994 30.300 -0.014 0.000 0.864 24 R HN 0.406 nan 8.270 nan 0.000 0.440 25 I N 0.216 120.758 120.570 -0.048 0.000 2.286 25 I HA -0.217 3.950 4.170 -0.005 0.000 0.245 25 I C 2.495 178.609 176.117 -0.005 0.000 1.104 25 I CA 1.160 62.399 61.300 -0.102 0.000 1.397 25 I CB -0.284 37.450 38.000 -0.444 0.000 1.072 25 I HN 0.239 nan 8.210 nan 0.000 0.417 26 E N 1.726 121.938 120.200 0.020 0.000 2.077 26 E HA -0.251 4.096 4.350 -0.005 0.000 0.193 26 E C 2.070 178.678 176.600 0.013 0.000 0.989 26 E CA 1.344 57.778 56.400 0.057 0.000 0.800 26 E CB 0.099 29.843 29.700 0.072 0.000 0.746 26 E HN 0.364 nan 8.360 nan 0.000 0.452 27 K N 0.117 120.518 120.400 0.001 0.000 2.283 27 K HA -0.137 4.180 4.320 -0.005 0.000 0.202 27 K C 1.848 178.421 176.600 -0.045 0.000 1.048 27 K CA 0.945 57.221 56.287 -0.018 0.000 0.948 27 K CB 0.027 32.520 32.500 -0.011 0.000 0.742 27 K HN -0.095 nan 8.250 nan 0.000 0.458 28 K N 1.034 121.408 120.400 -0.043 0.000 2.458 28 K HA 0.007 4.325 4.320 -0.005 0.000 0.194 28 K C -0.088 176.304 176.600 -0.346 0.000 1.024 28 K CA 0.293 56.515 56.287 -0.109 0.000 1.108 28 K CB -0.183 32.340 32.500 0.038 0.000 0.846 28 K HN 0.136 nan 8.250 nan 0.000 0.518 29 N N -0.742 117.809 118.700 -0.249 0.000 2.869 29 N HA -0.179 4.559 4.740 -0.005 0.000 0.249 29 N C -1.189 174.089 175.510 -0.386 0.000 1.104 29 N CA -0.079 52.802 53.050 -0.283 0.000 0.760 29 N CB -0.986 37.327 38.487 -0.290 0.000 1.108 29 N HN 0.076 nan 8.380 nan 0.000 0.555 30 F N 1.186 121.120 119.950 -0.027 0.000 2.379 30 F HA 0.440 4.962 4.527 -0.009 0.000 0.332 30 F C 0.883 176.759 175.800 0.125 0.000 1.096 30 F CA -0.154 57.854 58.000 0.013 0.000 1.105 30 F CB 0.875 39.815 39.000 -0.099 0.000 1.189 30 F HN -0.249 nan 8.300 nan 0.000 0.515 31 K N 3.425 124.052 120.400 0.377 0.000 2.221 31 K HA 0.467 4.785 4.320 -0.005 0.000 0.258 31 K C -0.620 176.137 176.600 0.262 0.000 0.944 31 K CA -0.580 55.867 56.287 0.266 0.000 0.823 31 K CB 2.281 34.863 32.500 0.136 0.000 1.113 31 K HN 0.559 nan 8.250 nan 0.000 0.431 32 I N 2.479 123.121 120.570 0.120 0.000 2.517 32 I HA -0.071 4.097 4.170 -0.005 0.000 0.285 32 I C 1.352 177.415 176.117 -0.091 0.000 1.106 32 I CA -0.073 61.153 61.300 -0.124 0.000 1.402 32 I CB 0.564 38.483 38.000 -0.135 0.000 1.399 32 I HN 0.286 nan 8.210 nan 0.000 0.535 33 V N 4.440 124.264 119.914 -0.150 0.000 2.922 33 V HA 0.089 4.207 4.120 -0.005 0.000 0.242 33 V C 0.603 176.583 176.094 -0.190 0.000 1.094 33 V CA 1.011 63.233 62.300 -0.129 0.000 1.106 33 V CB 0.550 32.303 31.823 -0.117 0.000 0.799 33 V HN 0.778 nan 8.190 nan 0.000 0.474 34 S N -0.057 115.454 115.700 -0.315 0.000 2.541 34 S HA 0.764 5.231 4.470 -0.005 0.000 0.271 34 S C -0.848 173.587 174.600 -0.274 0.000 1.133 34 S CA -0.385 57.585 58.200 -0.382 0.000 0.876 34 S CB 2.610 65.260 63.200 -0.917 0.000 1.105 34 S HN 0.279 nan 8.310 nan 0.000 0.470 35 M N 2.283 121.921 119.600 0.062 0.000 2.365 35 M HA 0.510 4.987 4.480 -0.005 0.000 0.288 35 M C -2.438 174.049 176.300 0.311 0.000 1.152 35 M CA -0.290 55.148 55.300 0.230 0.000 0.948 35 M CB 1.644 34.278 32.600 0.057 0.000 1.729 35 M HN 0.599 nan 8.290 nan 0.000 0.487 36 K N 3.153 123.730 120.400 0.296 0.000 2.422 36 K HA 0.540 4.857 4.320 -0.005 0.000 0.251 36 K C -1.878 174.723 176.600 0.002 0.000 0.933 36 K CA -0.598 55.687 56.287 -0.004 0.000 0.798 36 K CB 2.753 35.059 32.500 -0.325 0.000 1.238 36 K HN 0.585 nan 8.250 nan 0.000 0.428 37 F N 2.421 122.230 119.950 -0.236 0.000 2.415 37 F HA 0.451 4.974 4.527 -0.007 0.000 0.348 37 F C -1.434 174.182 175.800 -0.306 0.000 1.119 37 F CA -0.587 57.335 58.000 -0.130 0.000 1.069 37 F CB 0.679 39.649 39.000 -0.051 0.000 1.124 37 F HN 0.453 nan 8.300 nan 0.000 0.472 38 W N 5.474 126.311 121.300 -0.771 0.000 2.362 38 W HA 0.339 4.994 4.660 -0.007 0.000 0.316 38 W C 1.082 176.991 176.519 -1.017 0.000 1.024 38 W CA -0.613 56.352 57.345 -0.632 0.000 1.270 38 W CB 1.510 30.770 29.460 -0.333 0.000 1.273 38 W HN 0.641 nan 8.180 nan 0.000 0.424 39 S N 1.244 116.584 115.700 -0.601 0.000 2.399 39 S HA -0.118 4.349 4.470 -0.005 0.000 0.231 39 S C 0.585 175.018 174.600 -0.277 0.000 1.022 39 S CA 0.924 58.861 58.200 -0.438 0.000 0.983 39 S CB 0.131 63.276 63.200 -0.092 0.000 0.803 39 S HN 0.478 nan 8.310 nan 0.000 0.480 40 K N 0.559 120.874 120.400 -0.142 0.000 2.581 40 K HA 0.580 4.898 4.320 -0.005 0.000 0.249 40 K C -1.456 175.132 176.600 -0.020 0.000 0.966 40 K CA -0.469 55.755 56.287 -0.105 0.000 0.811 40 K CB 1.857 34.312 32.500 -0.075 0.000 1.223 40 K HN 0.233 nan 8.250 nan 0.000 0.438 41 A N 4.840 127.602 122.820 -0.098 0.000 2.401 41 A HA 0.435 4.752 4.320 -0.005 0.000 0.259 41 A C -2.365 175.123 177.584 -0.160 0.000 1.103 41 A CA -1.243 50.686 52.037 -0.181 0.000 0.789 41 A CB -0.147 18.666 19.000 -0.311 0.000 1.035 41 A HN 0.461 nan 8.150 nan 0.000 0.491 42 P HA 0.065 nan 4.420 nan 0.000 0.264 42 P C 0.843 178.040 177.300 -0.173 0.000 1.193 42 P CA -0.003 63.010 63.100 -0.144 0.000 0.763 42 P CB 0.467 32.076 31.700 -0.152 0.000 0.810 43 R N 4.495 124.927 120.500 -0.113 0.000 2.117 43 R HA -0.250 4.087 4.340 -0.005 0.000 0.243 43 R C 1.928 178.172 176.300 -0.094 0.000 1.143 43 R CA 1.825 57.867 56.100 -0.096 0.000 0.968 43 R CB -0.429 29.832 30.300 -0.064 0.000 0.863 43 R HN 0.529 nan 8.270 nan 0.000 0.444 44 N N 0.077 118.715 118.700 -0.104 0.000 2.120 44 N HA -0.187 4.550 4.740 -0.005 0.000 0.188 44 N C 1.528 176.932 175.510 -0.177 0.000 1.024 44 N CA 1.127 54.116 53.050 -0.102 0.000 0.852 44 N CB 0.047 38.477 38.487 -0.095 0.000 1.003 44 N HN 0.159 nan 8.380 nan 0.000 0.424 45 L N 1.595 122.628 121.223 -0.315 0.000 2.046 45 L HA -0.085 4.253 4.340 -0.005 0.000 0.208 45 L C 2.334 178.946 176.870 -0.429 0.000 1.077 45 L CA 0.916 55.407 54.840 -0.580 0.000 0.747 45 L CB -0.792 40.656 42.059 -1.019 0.000 0.896 45 L HN 0.240 nan 8.230 nan 0.000 0.432 46 I N -0.422 120.021 120.570 -0.213 0.000 2.179 46 I HA -0.269 3.898 4.170 -0.005 0.000 0.242 46 I C 2.420 178.623 176.117 0.143 0.000 1.088 46 I CA 1.312 62.629 61.300 0.027 0.000 1.357 46 I CB -1.172 36.834 38.000 0.010 0.000 1.051 46 I HN 0.404 nan 8.210 nan 0.000 0.409 47 E N 0.184 120.440 120.200 0.094 0.000 2.110 47 E HA -0.260 4.088 4.350 -0.005 0.000 0.193 47 E C 2.188 178.945 176.600 0.262 0.000 0.988 47 E CA 0.959 57.530 56.400 0.286 0.000 0.804 47 E CB -0.128 29.738 29.700 0.277 0.000 0.745 47 E HN 0.536 nan 8.360 nan 0.000 0.458 48 Q N -0.261 119.582 119.800 0.072 0.000 2.079 48 Q HA -0.206 4.131 4.340 -0.005 0.000 0.200 48 Q C 2.070 178.077 176.000 0.012 0.000 0.974 48 Q CA 1.389 57.193 55.803 0.001 0.000 0.840 48 Q CB -0.044 28.622 28.738 -0.120 0.000 0.898 48 Q HN 0.346 nan 8.270 nan 0.000 0.430 49 H N -1.178 117.828 119.070 -0.106 0.000 2.353 49 H HA -0.155 4.399 4.556 -0.004 0.000 0.300 49 H C 0.316 175.541 175.328 -0.172 0.000 1.090 49 H CA 1.783 57.734 56.048 -0.161 0.000 1.327 49 H CB 0.096 29.767 29.762 -0.152 0.000 1.383 49 H HN 0.260 nan 8.280 nan 0.000 0.508 50 Y N 0.930 121.384 120.300 0.256 0.000 2.683 50 Y HA 0.101 4.647 4.550 -0.006 0.000 0.297 50 Y C 1.724 177.899 175.900 0.457 0.000 1.147 50 Y CA -0.338 57.985 58.100 0.372 0.000 1.274 50 Y CB 0.189 38.860 38.460 0.350 0.000 1.143 50 Y HN 0.329 nan 8.280 nan 0.000 0.527 51 K N 0.019 120.611 120.400 0.319 0.000 2.113 51 K HA -0.235 4.083 4.320 -0.005 0.000 0.208 51 K C 0.898 177.530 176.600 0.053 0.000 1.047 51 K CA 2.114 58.485 56.287 0.139 0.000 0.928 51 K CB -0.242 32.283 32.500 0.042 0.000 0.716 51 K HN 0.407 nan 8.250 nan 0.000 0.446 52 E N 0.303 120.552 120.200 0.082 0.000 2.472 52 E HA -0.110 4.237 4.350 -0.005 0.000 0.200 52 E C 1.033 177.523 176.600 -0.182 0.000 1.046 52 E CA 0.603 56.960 56.400 -0.071 0.000 0.871 52 E CB -0.057 29.572 29.700 -0.119 0.000 0.806 52 E HN 0.576 nan 8.360 nan 0.000 0.533 53 H N -0.682 118.458 119.070 0.118 0.000 2.652 53 H HA 0.131 4.685 4.556 -0.004 0.000 0.274 53 H C 1.948 177.178 175.328 -0.164 0.000 1.021 53 H CA 0.603 56.713 56.048 0.103 0.000 1.187 53 H CB 0.643 30.637 29.762 0.386 0.000 1.505 53 H HN 0.139 nan 8.280 nan 0.000 0.530 54 S N 0.864 116.326 115.700 -0.397 0.000 2.440 54 S HA -0.155 4.312 4.470 -0.005 0.000 0.238 54 S C 1.439 175.676 174.600 -0.605 0.000 1.010 54 S CA 1.214 58.748 58.200 -1.110 0.000 0.972 54 S CB -0.005 62.673 63.200 -0.871 0.000 0.774 54 S HN 0.209 nan 8.310 nan 0.000 0.501 55 E N 0.801 120.809 120.200 -0.319 0.000 2.463 55 E HA 0.248 4.596 4.350 -0.005 0.000 0.193 55 E C 0.106 176.602 176.600 -0.174 0.000 1.041 55 E CA -0.010 56.267 56.400 -0.205 0.000 0.879 55 E CB 0.127 29.738 29.700 -0.149 0.000 0.997 55 E HN 0.514 nan 8.360 nan 0.000 0.478 56 Q N -0.304 119.353 119.800 -0.238 0.000 2.260 56 Q HA 0.154 4.492 4.340 -0.005 0.000 0.242 56 Q C 1.246 177.061 176.000 -0.310 0.000 0.932 56 Q CA 0.067 55.655 55.803 -0.357 0.000 0.891 56 Q CB 1.404 29.657 28.738 -0.809 0.000 1.222 56 Q HN 0.169 nan 8.270 nan 0.000 0.453 57 S N 0.570 116.144 115.700 -0.209 0.000 2.419 57 S HA -0.190 4.277 4.470 -0.005 0.000 0.233 57 S C 1.467 176.067 174.600 0.001 0.000 1.016 57 S CA 1.500 59.668 58.200 -0.054 0.000 0.974 57 S CB -0.498 62.717 63.200 0.025 0.000 0.786 57 S HN 0.697 nan 8.310 nan 0.000 0.492 58 Y N -0.792 119.560 120.300 0.088 0.000 2.466 58 Y HA 0.446 4.994 4.550 -0.003 0.000 0.272 58 Y C 1.636 177.566 175.900 0.051 0.000 1.169 58 Y CA -1.362 56.765 58.100 0.045 0.000 1.285 58 Y CB -0.897 37.567 38.460 0.008 0.000 1.078 58 Y HN 0.179 nan 8.280 nan 0.000 0.523 59 F N 2.432 122.276 119.950 -0.175 0.000 2.065 59 F HA -0.288 4.237 4.527 -0.004 0.000 0.298 59 F C 1.900 177.706 175.800 0.010 0.000 1.112 59 F CA 2.268 60.227 58.000 -0.070 0.000 1.212 59 F CB -0.297 38.641 39.000 -0.104 0.000 0.975 59 F HN 0.051 nan 8.300 nan 0.000 0.476 60 N N 0.346 119.039 118.700 -0.010 0.000 2.142 60 N HA -0.198 4.540 4.740 -0.005 0.000 0.186 60 N C 1.536 176.981 175.510 -0.108 0.000 1.023 60 N CA 1.701 54.688 53.050 -0.105 0.000 0.852 60 N CB -0.803 37.713 38.487 0.048 0.000 0.998 60 N HN 0.441 nan 8.380 nan 0.000 0.424 61 D N 0.896 121.280 120.400 -0.027 0.000 2.117 61 D HA -0.111 4.526 4.640 -0.005 0.000 0.197 61 D C 1.667 177.960 176.300 -0.012 0.000 0.987 61 D CA 0.842 54.839 54.000 -0.004 0.000 0.829 61 D CB -0.193 40.622 40.800 0.026 0.000 0.961 61 D HN 0.214 nan 8.370 nan 0.000 0.460 62 N N -0.612 118.060 118.700 -0.047 0.000 2.120 62 N HA -0.163 4.575 4.740 -0.005 0.000 0.188 62 N C 1.576 177.011 175.510 -0.127 0.000 1.024 62 N CA 1.367 54.368 53.050 -0.082 0.000 0.852 62 N CB -0.188 38.186 38.487 -0.187 0.000 1.003 62 N HN 0.297 nan 8.380 nan 0.000 0.424 63 C N 0.911 120.043 119.300 -0.279 0.000 2.429 63 C HA -0.065 4.392 4.460 -0.005 0.000 0.277 63 C C 2.247 177.155 174.990 -0.137 0.000 1.262 63 C CA 0.304 59.166 59.018 -0.260 0.000 1.733 63 C CB -1.111 26.375 27.740 -0.423 0.000 2.010 63 C HN 0.500 nan 8.230 nan 0.000 0.483 64 D N 0.153 120.499 120.400 -0.090 0.000 2.116 64 D HA -0.163 4.475 4.640 -0.005 0.000 0.193 64 D C 1.737 178.037 176.300 0.001 0.000 0.998 64 D CA 1.277 55.256 54.000 -0.035 0.000 0.836 64 D CB -0.581 40.218 40.800 -0.003 0.000 0.951 64 D HN 0.595 nan 8.370 nan 0.000 0.449 65 F N 0.631 120.527 119.950 -0.090 0.000 2.134 65 F HA -0.176 4.346 4.527 -0.008 0.000 0.299 65 F C 2.125 177.887 175.800 -0.064 0.000 1.097 65 F CA 1.056 59.014 58.000 -0.070 0.000 1.264 65 F CB -0.032 38.923 39.000 -0.075 0.000 1.001 65 F HN -0.184 nan 8.300 nan 0.000 0.479 66 M N 0.780 120.164 119.600 -0.361 0.000 2.460 66 M HA -0.040 4.437 4.480 -0.005 0.000 0.263 66 M C 1.802 177.905 176.300 -0.328 0.000 1.071 66 M CA 1.109 56.157 55.300 -0.420 0.000 1.096 66 M CB -1.080 31.434 32.600 -0.144 0.000 1.408 66 M HN 0.312 nan 8.290 nan 0.000 0.463 67 V N -2.784 116.985 119.914 -0.243 0.000 3.483 67 V HA 0.166 4.283 4.120 -0.005 0.000 0.301 67 V C 1.720 177.711 176.094 -0.172 0.000 1.389 67 V CA 0.701 62.889 62.300 -0.187 0.000 1.101 67 V CB -0.817 30.930 31.823 -0.127 0.000 0.971 67 V HN 0.403 nan 8.190 nan 0.000 0.434 68 S N -0.118 115.458 115.700 -0.207 0.000 2.561 68 S HA 0.517 4.984 4.470 -0.005 0.000 0.225 68 S C 0.928 175.451 174.600 -0.128 0.000 0.977 68 S CA 0.656 58.780 58.200 -0.126 0.000 0.926 68 S CB -0.046 63.121 63.200 -0.055 0.000 0.769 68 S HN 1.289 nan 8.310 nan 0.000 0.533 69 G N 0.323 109.002 108.800 -0.201 0.000 2.489 69 G HA2 0.547 4.504 3.960 -0.005 0.000 0.305 69 G HA3 0.547 4.504 3.960 -0.005 0.000 0.305 69 G C -3.595 171.113 174.900 -0.319 0.000 1.311 69 G CA -1.175 43.807 45.100 -0.197 0.000 0.813 69 G HN 0.085 nan 8.290 nan 0.000 0.480 70 P HA 0.502 nan 4.420 nan 0.000 0.272 70 P C -0.328 176.523 177.300 -0.749 0.000 1.230 70 P CA -0.210 62.406 63.100 -0.806 0.000 0.788 70 P CB 0.862 31.812 31.700 -1.251 0.000 0.949 71 I N -2.088 118.156 120.570 -0.544 0.000 2.865 71 I HA 0.625 4.792 4.170 -0.005 0.000 0.302 71 I C -1.200 174.942 176.117 0.042 0.000 1.140 71 I CA -1.290 59.917 61.300 -0.155 0.000 1.021 71 I CB 2.230 40.084 38.000 -0.244 0.000 1.233 71 I HN 0.079 nan 8.210 nan 0.000 0.427 72 I N 3.442 124.166 120.570 0.258 0.000 2.433 72 I HA 0.392 4.559 4.170 -0.005 0.000 0.292 72 I C -0.140 176.026 176.117 0.082 0.000 1.001 72 I CA -0.477 60.992 61.300 0.280 0.000 1.119 72 I CB 2.209 40.432 38.000 0.372 0.000 1.289 72 I HN 0.780 nan 8.210 nan 0.000 0.438 73 S N 7.103 122.873 115.700 0.116 0.000 2.451 73 S HA 0.807 5.274 4.470 -0.005 0.000 0.301 73 S C -0.698 174.064 174.600 0.270 0.000 1.116 73 S CA -0.643 57.545 58.200 -0.019 0.000 1.093 73 S CB 1.256 64.338 63.200 -0.197 0.000 1.017 73 S HN 0.455 nan 8.310 nan 0.000 0.482 74 I N 2.289 122.954 120.570 0.158 0.000 2.582 74 I HA 0.391 4.558 4.170 -0.005 0.000 0.292 74 I C -0.998 175.048 176.117 -0.120 0.000 1.066 74 I CA -1.213 60.070 61.300 -0.028 0.000 1.053 74 I CB 2.392 40.203 38.000 -0.315 0.000 1.241 74 I HN 0.397 nan 8.210 nan 0.000 0.421 75 V N 6.059 125.767 119.914 -0.344 0.000 2.383 75 V HA 0.333 4.450 4.120 -0.005 0.000 0.275 75 V C -0.726 175.188 176.094 -0.300 0.000 1.036 75 V CA -0.402 61.726 62.300 -0.287 0.000 0.889 75 V CB 0.766 32.350 31.823 -0.398 0.000 0.985 75 V HN 0.437 nan 8.190 nan 0.000 0.459 76 Y N 2.858 123.126 120.300 -0.054 0.000 2.420 76 Y HA 0.581 5.127 4.550 -0.006 0.000 0.334 76 Y C 0.364 176.261 175.900 -0.005 0.000 1.094 76 Y CA -0.474 57.611 58.100 -0.024 0.000 1.126 76 Y CB 1.839 40.260 38.460 -0.065 0.000 1.217 76 Y HN 0.628 nan 8.280 nan 0.000 0.462 77 E N 1.290 121.653 120.200 0.271 0.000 2.272 77 E HA 0.719 5.066 4.350 -0.005 0.000 0.269 77 E C -0.847 175.970 176.600 0.361 0.000 0.877 77 E CA -0.649 55.881 56.400 0.217 0.000 0.755 77 E CB 1.950 31.724 29.700 0.123 0.000 1.192 77 E HN 0.856 nan 8.360 nan 0.000 0.422 78 G N 1.272 110.287 108.800 0.358 0.000 2.322 78 G HA2 0.130 4.088 3.960 -0.005 0.000 0.295 78 G HA3 0.130 4.088 3.960 -0.005 0.000 0.295 78 G C -1.073 174.013 174.900 0.310 0.000 1.369 78 G CA -0.753 44.559 45.100 0.353 0.000 0.821 78 G HN 0.395 nan 8.290 nan 0.000 0.536 79 T N 1.132 115.795 114.554 0.182 0.000 2.829 79 T HA 0.343 4.691 4.350 -0.005 0.000 0.293 79 T C 0.649 175.491 174.700 0.237 0.000 0.970 79 T CA 1.776 63.962 62.100 0.142 0.000 1.168 79 T CB 0.609 69.506 68.868 0.048 0.000 0.911 79 T HN 1.103 nan 8.240 nan 0.000 0.535 80 D N 1.648 122.143 120.400 0.159 0.000 2.837 80 D HA -0.251 4.386 4.640 -0.005 0.000 0.230 80 D C 1.210 177.586 176.300 0.127 0.000 1.152 80 D CA 0.835 54.910 54.000 0.125 0.000 0.736 80 D CB -1.075 39.790 40.800 0.108 0.000 1.084 80 D HN 0.689 nan 8.370 nan 0.000 0.429 81 A N -0.257 122.633 122.820 0.117 0.000 1.908 81 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 81 A C 2.427 179.854 177.584 -0.260 0.000 1.181 81 A CA 1.654 53.575 52.037 -0.193 0.000 0.627 81 A CB -0.474 18.435 19.000 -0.151 0.000 0.818 81 A HN 0.547 nan 8.150 nan 0.000 0.445 82 I N 0.552 121.062 120.570 -0.100 0.000 2.099 82 I HA -0.292 3.875 4.170 -0.005 0.000 0.239 82 I C 2.941 179.006 176.117 -0.088 0.000 1.066 82 I CA 1.900 63.150 61.300 -0.084 0.000 1.324 82 I CB -0.395 37.589 38.000 -0.026 0.000 1.037 82 I HN 0.498 nan 8.210 nan 0.000 0.401 83 S N 0.339 116.012 115.700 -0.045 0.000 2.406 83 S HA -0.082 4.385 4.470 -0.005 0.000 0.228 83 S C 1.973 176.551 174.600 -0.037 0.000 1.020 83 S CA 0.532 58.713 58.200 -0.031 0.000 0.965 83 S CB -0.226 62.973 63.200 -0.002 0.000 0.798 83 S HN 0.252 nan 8.310 nan 0.000 0.488 84 K N 1.640 122.022 120.400 -0.030 0.000 2.057 84 K HA 0.189 4.507 4.320 -0.005 0.000 0.206 84 K C 2.056 178.604 176.600 -0.086 0.000 1.050 84 K CA 1.072 57.372 56.287 0.022 0.000 0.935 84 K CB -0.691 31.966 32.500 0.263 0.000 0.715 84 K HN 0.482 nan 8.250 nan 0.000 0.439 85 I N 0.649 121.048 120.570 -0.285 0.000 2.439 85 I HA -0.179 3.988 4.170 -0.005 0.000 0.251 85 I C 2.549 178.564 176.117 -0.169 0.000 1.139 85 I CA 0.588 61.702 61.300 -0.310 0.000 1.438 85 I CB -0.122 37.582 38.000 -0.494 0.000 1.085 85 I HN 0.086 nan 8.210 nan 0.000 0.427 86 R N 1.120 121.540 120.500 -0.134 0.000 2.083 86 R HA -0.144 4.193 4.340 -0.005 0.000 0.237 86 R C 2.363 178.628 176.300 -0.059 0.000 1.137 86 R CA 1.547 57.593 56.100 -0.090 0.000 0.951 86 R CB -0.406 29.853 30.300 -0.068 0.000 0.851 86 R HN 0.384 nan 8.270 nan 0.000 0.434 87 R N -0.000 120.474 120.500 -0.043 0.000 2.092 87 R HA -0.102 4.235 4.340 -0.005 0.000 0.231 87 R C 2.203 178.490 176.300 -0.021 0.000 1.119 87 R CA 0.781 56.868 56.100 -0.021 0.000 0.970 87 R CB -0.290 30.009 30.300 -0.003 0.000 0.864 87 R HN 0.053 nan 8.270 nan 0.000 0.440 88 L N 1.387 122.591 121.223 -0.031 0.000 2.056 88 L HA -0.171 4.166 4.340 -0.005 0.000 0.207 88 L C 2.481 179.330 176.870 -0.035 0.000 1.078 88 L CA 1.703 56.526 54.840 -0.029 0.000 0.749 88 L CB -0.880 41.152 42.059 -0.044 0.000 0.901 88 L HN 0.212 nan 8.230 nan 0.000 0.433 89 Q N -0.655 119.116 119.800 -0.049 0.000 2.030 89 Q HA -0.070 4.267 4.340 -0.005 0.000 0.204 89 Q C 1.329 177.316 176.000 -0.023 0.000 0.986 89 Q CA 1.436 57.216 55.803 -0.038 0.000 0.843 89 Q CB -0.200 28.506 28.738 -0.054 0.000 0.904 89 Q HN 0.557 nan 8.270 nan 0.000 0.420 90 G N 1.085 109.871 108.800 -0.022 0.000 2.566 90 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.280 90 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.280 90 G C -0.344 174.551 174.900 -0.008 0.000 1.225 90 G CA 0.330 45.422 45.100 -0.013 0.000 0.966 90 G HN 0.854 nan 8.290 nan 0.000 0.560 91 N N -1.817 116.879 118.700 -0.007 0.000 2.825 91 N HA 0.524 5.261 4.740 -0.005 0.000 0.253 91 N C 0.935 176.439 175.510 -0.009 0.000 1.426 91 N CA -0.215 52.831 53.050 -0.007 0.000 0.851 91 N CB 0.520 39.004 38.487 -0.004 0.000 1.470 91 N HN 1.397 nan 8.380 nan 0.000 0.517 92 I N -2.224 118.338 120.570 -0.014 0.000 3.083 92 I HA 0.069 4.237 4.170 -0.005 0.000 0.273 92 I C 0.414 176.523 176.117 -0.014 0.000 1.297 92 I CA 0.816 62.106 61.300 -0.016 0.000 1.452 92 I CB -0.357 37.629 38.000 -0.025 0.000 1.078 92 I HN 0.406 nan 8.210 nan 0.000 0.484 93 L N 0.628 121.845 121.223 -0.011 0.000 2.477 93 L HA 0.163 4.500 4.340 -0.005 0.000 0.220 93 L C 0.386 177.252 176.870 -0.007 0.000 1.106 93 L CA 0.367 55.202 54.840 -0.009 0.000 0.851 93 L CB -0.077 41.978 42.059 -0.007 0.000 0.994 93 L HN 0.175 nan 8.230 nan 0.000 0.462 94 T N 1.452 116.002 114.554 -0.006 0.000 2.929 94 T HA 0.327 4.675 4.350 -0.005 0.000 0.331 94 T C -2.424 172.273 174.700 -0.005 0.000 1.120 94 T CA -1.340 60.757 62.100 -0.005 0.000 0.973 94 T CB 1.087 69.952 68.868 -0.004 0.000 1.036 94 T HN -0.171 nan 8.240 nan 0.000 0.502 95 P HA 0.336 nan 4.420 nan 0.000 0.269 95 P C 1.179 178.477 177.300 -0.004 0.000 1.215 95 P CA 0.698 63.795 63.100 -0.005 0.000 0.780 95 P CB 0.504 32.201 31.700 -0.005 0.000 0.898 96 G N 0.346 109.143 108.800 -0.005 0.000 2.254 96 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.225 96 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.225 96 G C 0.351 175.248 174.900 -0.005 0.000 1.003 96 G CA 0.314 45.411 45.100 -0.004 0.000 0.622 96 G HN 0.847 nan 8.290 nan 0.000 0.507 97 T N -1.102 113.448 114.554 -0.006 0.000 2.936 97 T HA 0.746 5.094 4.350 -0.005 0.000 0.282 97 T C 1.692 176.387 174.700 -0.009 0.000 1.003 97 T CA -0.151 61.944 62.100 -0.008 0.000 1.005 97 T CB 1.721 70.584 68.868 -0.009 0.000 1.097 97 T HN 0.192 nan 8.240 nan 0.000 0.532 98 I N 0.353 120.917 120.570 -0.011 0.000 2.127 98 I HA -0.147 4.020 4.170 -0.005 0.000 0.241 98 I C 3.111 179.225 176.117 -0.006 0.000 1.075 98 I CA 1.379 62.673 61.300 -0.009 0.000 1.334 98 I CB -0.344 37.649 38.000 -0.012 0.000 1.040 98 I HN 0.645 nan 8.210 nan 0.000 0.405 99 R N 0.540 121.037 120.500 -0.005 0.000 2.092 99 R HA -0.071 4.266 4.340 -0.005 0.000 0.231 99 R C 2.416 178.711 176.300 -0.008 0.000 1.119 99 R CA 1.270 57.368 56.100 -0.004 0.000 0.970 99 R CB -0.637 29.661 30.300 -0.003 0.000 0.864 99 R HN 0.476 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 -0.233 3.724 3.960 -0.005 0.000 0.218 100 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.218 100 G C 0.834 175.730 174.900 -0.008 0.000 1.146 100 G CA 0.874 45.969 45.100 -0.008 0.000 0.769 100 G HN 0.209 nan 8.290 nan 0.000 0.547 101 D N -0.189 120.207 120.400 -0.007 0.000 2.249 101 D HA 0.089 4.726 4.640 -0.005 0.000 0.205 101 D C 2.338 178.635 176.300 -0.006 0.000 0.962 101 D CA 0.510 54.506 54.000 -0.006 0.000 0.860 101 D CB 0.288 41.084 40.800 -0.006 0.000 0.955 101 D HN 0.360 nan 8.370 nan 0.000 0.505 102 L N -0.873 120.346 121.223 -0.006 0.000 2.803 102 L HA 0.407 4.744 4.340 -0.005 0.000 0.246 102 L C 0.687 177.555 176.870 -0.004 0.000 1.100 102 L CA -0.134 54.703 54.840 -0.004 0.000 0.919 102 L CB 0.596 42.653 42.059 -0.003 0.000 1.285 102 L HN -0.175 nan 8.230 nan 0.000 0.522 103 A N 0.176 122.992 122.820 -0.007 0.000 2.354 103 A HA 0.669 4.986 4.320 -0.005 0.000 0.321 103 A C -0.426 177.145 177.584 -0.021 0.000 1.125 103 A CA -0.222 51.807 52.037 -0.013 0.000 0.799 103 A CB 1.224 20.218 19.000 -0.010 0.000 1.293 103 A HN 0.114 nan 8.150 nan 0.000 0.452 104 N N -0.058 118.622 118.700 -0.032 0.000 2.577 104 N HA 0.228 4.966 4.740 -0.005 0.000 0.285 104 N C -1.713 173.765 175.510 -0.054 0.000 1.658 104 N CA -0.020 53.008 53.050 -0.036 0.000 0.865 104 N CB 0.485 38.955 38.487 -0.028 0.000 1.419 104 N HN 0.727 nan 8.380 nan 0.000 0.495 105 D N -0.897 119.460 120.400 -0.072 0.000 2.753 105 D HA 0.256 4.893 4.640 -0.005 0.000 0.224 105 D C 0.472 176.701 176.300 -0.118 0.000 1.213 105 D CA -0.607 53.331 54.000 -0.104 0.000 0.833 105 D CB 1.385 42.099 40.800 -0.143 0.000 1.607 105 D HN -0.065 nan 8.370 nan 0.000 0.463 106 I N 2.293 122.784 120.570 -0.131 0.000 2.546 106 I HA 0.075 4.242 4.170 -0.005 0.000 0.255 106 I C 1.791 177.784 176.117 -0.205 0.000 1.163 106 I CA 1.399 62.610 61.300 -0.148 0.000 1.457 106 I CB -0.116 37.801 38.000 -0.139 0.000 1.092 106 I HN 0.467 nan 8.210 nan 0.000 0.434 107 R N 0.182 120.530 120.500 -0.253 0.000 2.119 107 R HA 0.164 4.501 4.340 -0.005 0.000 0.202 107 R C 0.370 176.397 176.300 -0.455 0.000 1.114 107 R CA 0.100 55.994 56.100 -0.342 0.000 1.089 107 R CB 0.099 30.167 30.300 -0.386 0.000 1.000 107 R HN 0.257 nan 8.270 nan 0.000 0.487 108 E N 2.399 122.275 120.200 -0.539 0.000 1.861 108 E HA 0.017 4.365 4.350 -0.005 0.000 0.263 108 E C -0.752 175.754 176.600 -0.156 0.000 1.137 108 E CA -0.186 55.892 56.400 -0.538 0.000 0.944 108 E CB 0.419 29.804 29.700 -0.524 0.000 1.092 108 E HN 0.386 nan 8.360 nan 0.000 0.420 109 N N 3.682 122.363 118.700 -0.031 0.000 2.299 109 N HA 0.106 4.843 4.740 -0.005 0.000 0.246 109 N C 0.598 176.153 175.510 0.074 0.000 1.254 109 N CA -0.319 52.739 53.050 0.013 0.000 0.879 109 N CB 0.098 38.579 38.487 -0.009 0.000 1.214 109 N HN 0.448 nan 8.380 nan 0.000 0.510 110 L N -1.737 119.564 121.223 0.130 0.000 3.271 110 L HA -0.265 4.072 4.340 -0.005 0.000 0.385 110 L C -0.007 176.930 176.870 0.112 0.000 0.696 110 L CA 1.695 56.605 54.840 0.116 0.000 3.118 110 L CB -1.017 41.077 42.059 0.058 0.000 0.639 110 L HN 0.438 nan 8.230 nan 0.000 0.752 111 I N -1.114 119.522 120.570 0.109 0.000 2.692 111 I HA 0.427 4.594 4.170 -0.005 0.000 0.293 111 I C -0.681 175.526 176.117 0.150 0.000 1.200 111 I CA -0.647 60.715 61.300 0.104 0.000 1.036 111 I CB 1.992 40.024 38.000 0.053 0.000 1.258 111 I HN 0.178 nan 8.210 nan 0.000 0.421 112 H N 6.400 125.515 119.070 0.075 0.000 2.472 112 H HA 0.856 5.409 4.556 -0.005 0.000 0.338 112 H C -1.262 174.111 175.328 0.076 0.000 1.133 112 H CA -0.226 55.887 56.048 0.108 0.000 1.216 112 H CB 1.805 31.657 29.762 0.151 0.000 1.497 112 H HN 0.708 nan 8.280 nan 0.000 0.500 113 A N 3.281 125.749 122.820 -0.586 0.000 2.414 113 A HA 0.486 4.803 4.320 -0.005 0.000 0.306 113 A C -0.566 176.686 177.584 -0.553 0.000 1.054 113 A CA -0.813 50.994 52.037 -0.383 0.000 0.724 113 A CB 1.279 20.166 19.000 -0.190 0.000 1.267 113 A HN 0.773 nan 8.150 nan 0.000 0.418 114 S N 1.054 116.651 115.700 -0.171 0.000 2.558 114 S HA 0.137 4.604 4.470 -0.005 0.000 0.288 114 S C 0.657 175.224 174.600 -0.055 0.000 1.318 114 S CA 0.704 58.897 58.200 -0.012 0.000 1.056 114 S CB 0.491 63.745 63.200 0.089 0.000 0.853 114 S HN 0.813 nan 8.310 nan 0.000 0.505 115 D N -0.380 120.016 120.400 -0.006 0.000 2.369 115 D HA 0.100 4.737 4.640 -0.005 0.000 0.211 115 D C 0.435 176.741 176.300 0.009 0.000 1.077 115 D CA -0.029 53.968 54.000 -0.005 0.000 0.842 115 D CB 0.049 40.861 40.800 0.019 0.000 0.947 115 D HN 0.424 nan 8.370 nan 0.000 0.509 116 S N -1.579 114.133 115.700 0.020 0.000 2.643 116 S HA 0.306 4.773 4.470 -0.005 0.000 0.270 116 S C 0.497 175.113 174.600 0.026 0.000 1.166 116 S CA -0.834 57.378 58.200 0.020 0.000 0.815 116 S CB 1.528 64.742 63.200 0.023 0.000 1.139 116 S HN -0.122 nan 8.310 nan 0.000 0.472 117 E N 0.596 120.810 120.200 0.024 0.000 2.051 117 E HA -0.169 4.178 4.350 -0.005 0.000 0.192 117 E C 0.763 177.382 176.600 0.033 0.000 0.991 117 E CA 1.639 58.056 56.400 0.028 0.000 0.799 117 E CB -0.211 29.503 29.700 0.024 0.000 0.748 117 E HN 0.599 nan 8.360 nan 0.000 0.449 118 D N 0.319 120.736 120.400 0.028 0.000 2.117 118 D HA -0.125 4.512 4.640 -0.005 0.000 0.197 118 D C 2.278 178.599 176.300 0.034 0.000 0.987 118 D CA 1.652 55.668 54.000 0.027 0.000 0.829 118 D CB -0.300 40.512 40.800 0.019 0.000 0.961 118 D HN 0.143 nan 8.370 nan 0.000 0.460 119 S N 0.650 116.372 115.700 0.038 0.000 2.402 119 S HA -0.015 4.452 4.470 -0.005 0.000 0.229 119 S C 2.168 176.814 174.600 0.077 0.000 1.021 119 S CA 1.074 59.302 58.200 0.047 0.000 0.974 119 S CB -0.194 63.038 63.200 0.052 0.000 0.800 119 S HN 0.224 nan 8.310 nan 0.000 0.484 120 A N 1.961 124.828 122.820 0.079 0.000 1.858 120 A HA 0.036 4.353 4.320 -0.005 0.000 0.216 120 A C 2.448 180.097 177.584 0.107 0.000 1.190 120 A CA 1.789 53.886 52.037 0.101 0.000 0.617 120 A CB -1.356 17.687 19.000 0.071 0.000 0.827 120 A HN 0.448 nan 8.150 nan 0.000 0.443 121 V N 0.730 120.691 119.914 0.078 0.000 2.282 121 V HA -0.296 3.822 4.120 -0.005 0.000 0.249 121 V C 2.438 178.583 176.094 0.085 0.000 1.057 121 V CA 2.595 64.940 62.300 0.075 0.000 1.032 121 V CB -0.849 31.005 31.823 0.052 0.000 0.645 121 V HN 0.667 nan 8.190 nan 0.000 0.447 122 D N -0.258 120.184 120.400 0.069 0.000 2.117 122 D HA -0.160 4.477 4.640 -0.005 0.000 0.198 122 D C 2.225 178.578 176.300 0.089 0.000 0.982 122 D CA 1.526 55.560 54.000 0.055 0.000 0.828 122 D CB -0.051 40.763 40.800 0.023 0.000 0.967 122 D HN 0.576 nan 8.370 nan 0.000 0.464 123 E N -0.368 119.917 120.200 0.141 0.000 2.072 123 E HA -0.076 4.271 4.350 -0.005 0.000 0.190 123 E C 2.412 179.258 176.600 0.410 0.000 0.982 123 E CA 0.435 57.002 56.400 0.278 0.000 0.803 123 E CB 0.046 29.943 29.700 0.328 0.000 0.755 123 E HN 0.356 nan 8.360 nan 0.000 0.453 124 I N 0.997 121.765 120.570 0.330 0.000 2.163 124 I HA -0.323 3.845 4.170 -0.005 0.000 0.243 124 I C 2.689 179.015 176.117 0.348 0.000 1.085 124 I CA 1.240 62.768 61.300 0.380 0.000 1.347 124 I CB -0.373 37.764 38.000 0.228 0.000 1.044 124 I HN 0.117 nan 8.210 nan 0.000 0.408 125 S N 1.139 116.961 115.700 0.204 0.000 2.387 125 S HA -0.203 4.264 4.470 -0.005 0.000 0.230 125 S C 2.040 176.685 174.600 0.075 0.000 1.035 125 S CA 1.401 59.680 58.200 0.131 0.000 1.014 125 S CB -0.474 62.770 63.200 0.074 0.000 0.836 125 S HN 0.378 nan 8.310 nan 0.000 0.466 126 I N -0.773 119.810 120.570 0.022 0.000 2.163 126 I HA -0.126 4.042 4.170 -0.005 0.000 0.240 126 I C 2.106 178.024 176.117 -0.333 0.000 1.081 126 I CA 1.585 62.751 61.300 -0.223 0.000 1.353 126 I CB -0.329 37.445 38.000 -0.377 0.000 1.054 126 I HN 0.410 nan 8.210 nan 0.000 0.407 127 W N -0.647 120.656 121.300 0.006 0.000 2.737 127 W HA 0.093 4.753 4.660 0.001 0.000 0.262 127 W C 0.479 176.745 176.519 -0.420 0.000 1.282 127 W CA -0.096 57.142 57.345 -0.177 0.000 1.386 127 W CB 0.109 29.464 29.460 -0.176 0.000 1.099 127 W HN -0.121 nan 8.180 nan 0.000 0.621 128 F N 1.048 121.174 119.950 0.293 0.000 2.584 128 F HA 0.302 4.825 4.527 -0.006 0.000 0.328 128 F C -1.612 174.260 175.800 0.120 0.000 1.407 128 F CA -2.158 55.962 58.000 0.200 0.000 1.145 128 F CB 0.544 39.649 39.000 0.175 0.000 1.440 128 F HN -0.267 nan 8.300 nan 0.000 0.580 129 P HA -0.152 nan 4.420 nan 0.000 0.225 129 P C 0.511 177.876 177.300 0.109 0.000 1.148 129 P CA 0.951 64.114 63.100 0.106 0.000 0.779 129 P CB 0.168 31.896 31.700 0.047 0.000 0.780 130 E N 0.000 120.281 120.200 0.136 0.000 2.725 130 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 130 E CA 0.000 56.468 56.400 0.114 0.000 0.976 130 E CB 0.000 29.774 29.700 0.123 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440