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 3fbf_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 0.000 174.929 174.900 0.048 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 1 L N 1.920 123.171 121.223 0.046 0.000 2.615 1 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 1 L C 0.294 177.202 176.870 0.062 0.000 1.237 1 L CA 1.106 55.981 54.840 0.059 0.000 0.905 1 L CB 0.506 42.593 42.059 0.046 0.000 1.149 1 L HN 0.351 nan 8.230 nan 0.000 0.499 2 Q N 4.079 123.928 119.800 0.082 0.000 2.495 2 Q HA 0.610 4.950 4.340 -0.000 0.000 0.287 2 Q C -1.116 174.926 176.000 0.071 0.000 1.078 2 Q CA -1.063 54.780 55.803 0.067 0.000 0.793 2 Q CB 2.429 31.203 28.738 0.060 0.000 1.459 2 Q HN 0.545 nan 8.270 nan 0.000 0.422 3 R N 0.072 120.602 120.500 0.049 0.000 2.740 3 R HA 0.688 5.028 4.340 -0.000 0.000 0.282 3 R C -1.016 175.305 176.300 0.035 0.000 0.969 3 R CA -0.510 55.616 56.100 0.044 0.000 0.918 3 R CB 2.413 32.728 30.300 0.026 0.000 1.175 3 R HN 0.496 nan 8.270 nan 0.000 0.464 4 T N 1.413 115.989 114.554 0.037 0.000 2.883 4 T HA 0.483 4.833 4.350 -0.000 0.000 0.301 4 T C -1.756 172.988 174.700 0.073 0.000 1.158 4 T CA -0.664 61.460 62.100 0.040 0.000 1.007 4 T CB 1.457 70.318 68.868 -0.012 0.000 1.186 4 T HN 0.354 nan 8.240 nan 0.000 0.499 5 L N 3.850 125.139 121.223 0.111 0.000 2.296 5 L HA 0.833 5.173 4.340 -0.000 0.000 0.286 5 L C -1.213 175.755 176.870 0.164 0.000 1.023 5 L CA -0.343 54.595 54.840 0.163 0.000 0.812 5 L CB 1.268 43.498 42.059 0.286 0.000 1.223 5 L HN 0.441 nan 8.230 nan 0.000 0.421 6 V N 6.291 126.282 119.914 0.129 0.000 2.495 6 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 6 V C -0.187 175.929 176.094 0.036 0.000 1.031 6 V CA -0.580 61.797 62.300 0.129 0.000 0.871 6 V CB 1.783 33.743 31.823 0.229 0.000 0.988 6 V HN 0.598 nan 8.190 nan 0.000 0.432 7 L N 5.336 126.582 121.223 0.037 0.000 2.313 7 L HA 0.555 4.894 4.340 -0.000 0.000 0.283 7 L C -0.669 176.204 176.870 0.005 0.000 1.013 7 L CA -0.672 54.091 54.840 -0.128 0.000 0.816 7 L CB 1.755 43.620 42.059 -0.322 0.000 1.236 7 L HN 0.402 nan 8.230 nan 0.000 0.419 8 I N 3.713 124.302 120.570 0.031 0.000 2.301 8 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 8 I C 0.478 176.688 176.117 0.156 0.000 1.046 8 I CA -0.318 61.039 61.300 0.095 0.000 1.282 8 I CB 0.797 38.848 38.000 0.086 0.000 1.409 8 I HN 0.582 nan 8.210 nan 0.000 0.484 9 K N 7.576 128.052 120.400 0.126 0.000 2.138 9 K HA 0.245 4.565 4.320 -0.000 0.000 0.251 9 K C -1.502 175.194 176.600 0.160 0.000 1.015 9 K CA -1.331 55.004 56.287 0.080 0.000 0.917 9 K CB 0.450 33.033 32.500 0.138 0.000 1.021 9 K HN 0.194 nan 8.250 nan 0.000 0.485 10 P HA -0.206 nan 4.420 nan 0.000 0.218 10 P C 0.489 177.914 177.300 0.208 0.000 1.148 10 P CA 1.328 64.435 63.100 0.011 0.000 0.822 10 P CB 0.052 31.549 31.700 -0.340 0.000 0.784 11 D N -0.077 120.491 120.400 0.279 0.000 2.218 11 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 11 D C 1.733 178.152 176.300 0.198 0.000 0.976 11 D CA 1.477 55.659 54.000 0.304 0.000 0.853 11 D CB -1.100 39.917 40.800 0.363 0.000 0.939 11 D HN 0.127 nan 8.370 nan 0.000 0.481 12 A N -0.038 122.885 122.820 0.171 0.000 1.930 12 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 12 A C 1.998 179.560 177.584 -0.037 0.000 1.175 12 A CA 0.800 52.852 52.037 0.026 0.000 0.627 12 A CB -0.963 17.996 19.000 -0.067 0.000 0.815 12 A HN 0.204 nan 8.150 nan 0.000 0.443 13 F N -0.237 119.749 119.950 0.060 0.000 2.206 13 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 13 F C 2.446 178.280 175.800 0.057 0.000 1.090 13 F CA 1.398 59.436 58.000 0.064 0.000 1.323 13 F CB -0.113 38.930 39.000 0.072 0.000 1.028 13 F HN 0.241 nan 8.300 nan 0.000 0.492 14 E N 0.783 121.127 120.200 0.240 0.000 2.072 14 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 14 E C 1.728 178.391 176.600 0.105 0.000 0.985 14 E CA 0.994 57.488 56.400 0.156 0.000 0.801 14 E CB -0.009 29.779 29.700 0.146 0.000 0.750 14 E HN 0.367 nan 8.360 nan 0.000 0.452 15 R N -0.116 120.437 120.500 0.088 0.000 2.356 15 R HA 0.136 4.476 4.340 -0.000 0.000 0.234 15 R C 0.345 176.663 176.300 0.029 0.000 0.929 15 R CA 0.261 56.393 56.100 0.053 0.000 1.084 15 R CB 0.317 30.645 30.300 0.047 0.000 1.105 15 R HN -0.071 nan 8.270 nan 0.000 0.515 16 S N 0.663 116.380 115.700 0.028 0.000 3.614 16 S HA -0.138 4.332 4.470 -0.000 0.000 0.360 16 S C 0.393 174.969 174.600 -0.039 0.000 1.023 16 S CA 0.477 58.674 58.200 -0.005 0.000 1.114 16 S CB -1.172 62.035 63.200 0.012 0.000 0.907 16 S HN 0.425 nan 8.310 nan 0.000 0.470 17 L N -0.322 120.862 121.223 -0.065 0.000 2.818 17 L HA 0.180 4.520 4.340 -0.000 0.000 0.243 17 L C 1.740 178.540 176.870 -0.116 0.000 1.185 17 L CA -0.106 54.695 54.840 -0.065 0.000 0.988 17 L CB 0.271 42.310 42.059 -0.033 0.000 1.292 17 L HN 0.300 nan 8.230 nan 0.000 0.519 18 V N 0.465 120.258 119.914 -0.203 0.000 2.270 18 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 18 V C 2.659 178.676 176.094 -0.129 0.000 1.043 18 V CA 2.180 64.318 62.300 -0.270 0.000 1.014 18 V CB -0.495 31.047 31.823 -0.469 0.000 0.645 18 V HN 0.575 nan 8.190 nan 0.000 0.447 19 A N -0.017 122.750 122.820 -0.089 0.000 1.929 19 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 19 A C 2.174 179.743 177.584 -0.026 0.000 1.176 19 A CA 1.782 53.793 52.037 -0.042 0.000 0.628 19 A CB -0.479 18.502 19.000 -0.031 0.000 0.816 19 A HN 0.611 nan 8.150 nan 0.000 0.444 20 E N 0.410 120.591 120.200 -0.032 0.000 2.085 20 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 20 E C 1.616 178.206 176.600 -0.017 0.000 0.994 20 E CA 1.798 58.186 56.400 -0.021 0.000 0.801 20 E CB -0.382 29.305 29.700 -0.022 0.000 0.743 20 E HN 0.636 nan 8.360 nan 0.000 0.453 21 I N -0.275 120.281 120.570 -0.023 0.000 2.286 21 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 21 I C 2.447 178.566 176.117 0.003 0.000 1.104 21 I CA 0.981 62.274 61.300 -0.012 0.000 1.397 21 I CB -0.160 37.831 38.000 -0.015 0.000 1.072 21 I HN 0.215 nan 8.210 nan 0.000 0.417 22 M N 0.005 119.616 119.600 0.018 0.000 2.200 22 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 22 M C 2.356 178.680 176.300 0.040 0.000 1.066 22 M CA 1.676 57.016 55.300 0.067 0.000 1.127 22 M CB -0.730 31.925 32.600 0.092 0.000 1.379 22 M HN 0.343 nan 8.290 nan 0.000 0.420 23 G N 0.397 109.208 108.800 0.018 0.000 2.442 23 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 23 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 23 G C 1.665 176.566 174.900 0.001 0.000 1.141 23 G CA 0.739 45.846 45.100 0.011 0.000 0.763 23 G HN 0.384 nan 8.290 nan 0.000 0.554 24 R N -0.320 120.175 120.500 -0.008 0.000 2.075 24 R HA 0.112 4.452 4.340 -0.000 0.000 0.232 24 R C 2.586 178.874 176.300 -0.019 0.000 1.126 24 R CA 0.982 57.074 56.100 -0.013 0.000 0.963 24 R CB -0.295 29.995 30.300 -0.016 0.000 0.858 24 R HN 0.394 nan 8.270 nan 0.000 0.435 25 I N 0.364 120.896 120.570 -0.062 0.000 2.252 25 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 25 I C 2.490 178.584 176.117 -0.038 0.000 1.102 25 I CA 1.209 62.431 61.300 -0.131 0.000 1.385 25 I CB -0.296 37.422 38.000 -0.470 0.000 1.064 25 I HN 0.257 nan 8.210 nan 0.000 0.414 26 E N 1.615 121.804 120.200 -0.018 0.000 2.058 26 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 26 E C 2.107 178.710 176.600 0.005 0.000 0.997 26 E CA 1.443 57.860 56.400 0.029 0.000 0.801 26 E CB 0.083 29.812 29.700 0.049 0.000 0.746 26 E HN 0.358 nan 8.360 nan 0.000 0.450 27 K N 0.174 120.573 120.400 -0.002 0.000 2.280 27 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 27 K C 1.899 178.478 176.600 -0.035 0.000 1.047 27 K CA 0.892 57.170 56.287 -0.016 0.000 0.942 27 K CB -0.019 32.475 32.500 -0.011 0.000 0.739 27 K HN -0.048 nan 8.250 nan 0.000 0.457 28 K N 0.916 121.303 120.400 -0.021 0.000 2.458 28 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 28 K C -0.091 176.342 176.600 -0.278 0.000 1.024 28 K CA 0.184 56.429 56.287 -0.071 0.000 1.108 28 K CB -0.079 32.466 32.500 0.074 0.000 0.846 28 K HN 0.142 nan 8.250 nan 0.000 0.518 29 N N -0.508 118.074 118.700 -0.195 0.000 2.869 29 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 29 N C -1.210 174.094 175.510 -0.343 0.000 1.104 29 N CA -0.112 52.794 53.050 -0.240 0.000 0.760 29 N CB -0.957 37.373 38.487 -0.261 0.000 1.108 29 N HN 0.045 nan 8.380 nan 0.000 0.555 30 F N 1.255 121.170 119.950 -0.059 0.000 2.385 30 F HA 0.434 4.961 4.527 -0.000 0.000 0.336 30 F C 0.908 176.748 175.800 0.066 0.000 1.100 30 F CA -0.184 57.796 58.000 -0.034 0.000 1.116 30 F CB 0.915 39.820 39.000 -0.159 0.000 1.166 30 F HN -0.245 nan 8.300 nan 0.000 0.511 31 K N 3.623 124.221 120.400 0.331 0.000 2.164 31 K HA 0.468 4.788 4.320 -0.000 0.000 0.258 31 K C -0.551 176.237 176.600 0.313 0.000 0.951 31 K CA -0.596 55.846 56.287 0.257 0.000 0.844 31 K CB 2.259 34.839 32.500 0.133 0.000 1.099 31 K HN 0.568 nan 8.250 nan 0.000 0.435 32 I N 2.201 122.890 120.570 0.197 0.000 2.517 32 I HA -0.071 4.099 4.170 -0.000 0.000 0.285 32 I C 1.309 177.395 176.117 -0.052 0.000 1.106 32 I CA 0.003 61.285 61.300 -0.031 0.000 1.402 32 I CB 0.681 38.644 38.000 -0.061 0.000 1.399 32 I HN 0.292 nan 8.210 nan 0.000 0.535 33 V N 4.543 124.381 119.914 -0.126 0.000 3.455 33 V HA 0.153 4.273 4.120 -0.000 0.000 0.250 33 V C 0.475 176.459 176.094 -0.183 0.000 1.230 33 V CA 0.892 63.125 62.300 -0.111 0.000 1.105 33 V CB 0.786 32.563 31.823 -0.076 0.000 0.850 33 V HN 0.768 nan 8.190 nan 0.000 0.461 34 S N -0.014 115.502 115.700 -0.306 0.000 2.541 34 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 34 S C -0.901 173.553 174.600 -0.244 0.000 1.133 34 S CA -0.345 57.633 58.200 -0.370 0.000 0.876 34 S CB 2.520 65.187 63.200 -0.889 0.000 1.105 34 S HN 0.202 nan 8.310 nan 0.000 0.470 35 M N 2.365 122.006 119.600 0.068 0.000 2.322 35 M HA 0.443 4.923 4.480 -0.000 0.000 0.285 35 M C -2.170 174.292 176.300 0.270 0.000 1.119 35 M CA -0.322 55.098 55.300 0.200 0.000 0.953 35 M CB 1.885 34.517 32.600 0.052 0.000 1.701 35 M HN 0.567 nan 8.290 nan 0.000 0.479 36 K N 3.152 123.705 120.400 0.254 0.000 2.427 36 K HA 0.512 4.832 4.320 -0.000 0.000 0.252 36 K C -1.740 174.822 176.600 -0.064 0.000 0.931 36 K CA -0.560 55.700 56.287 -0.045 0.000 0.793 36 K CB 2.912 35.239 32.500 -0.289 0.000 1.211 36 K HN 0.544 nan 8.250 nan 0.000 0.426 37 F N 2.736 122.498 119.950 -0.314 0.000 2.427 37 F HA 0.489 5.015 4.527 -0.000 0.000 0.346 37 F C -1.517 174.058 175.800 -0.376 0.000 1.120 37 F CA -0.589 57.297 58.000 -0.189 0.000 1.033 37 F CB 0.730 39.687 39.000 -0.072 0.000 1.126 37 F HN 0.460 nan 8.300 nan 0.000 0.462 38 W N 5.233 126.029 121.300 -0.840 0.000 2.411 38 W HA 0.364 5.023 4.660 -0.000 0.000 0.317 38 W C 0.944 176.826 176.519 -1.062 0.000 1.030 38 W CA -0.676 56.242 57.345 -0.712 0.000 1.239 38 W CB 1.532 30.776 29.460 -0.360 0.000 1.304 38 W HN 0.620 nan 8.180 nan 0.000 0.437 39 S N 1.213 116.537 115.700 -0.627 0.000 2.383 39 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 39 S C 0.583 175.021 174.600 -0.270 0.000 1.026 39 S CA 0.804 58.743 58.200 -0.436 0.000 0.981 39 S CB 0.127 63.268 63.200 -0.099 0.000 0.818 39 S HN 0.474 nan 8.310 nan 0.000 0.472 40 K N 0.898 121.210 120.400 -0.145 0.000 2.687 40 K HA 0.575 4.894 4.320 -0.000 0.000 0.249 40 K C -1.092 175.476 176.600 -0.053 0.000 0.994 40 K CA -0.466 55.752 56.287 -0.116 0.000 0.913 40 K CB 1.584 34.033 32.500 -0.085 0.000 1.202 40 K HN 0.261 nan 8.250 nan 0.000 0.460 41 A N 4.893 127.635 122.820 -0.130 0.000 2.540 41 A HA 0.247 4.567 4.320 -0.000 0.000 0.239 41 A C -2.242 175.221 177.584 -0.202 0.000 1.061 41 A CA -0.755 51.132 52.037 -0.249 0.000 0.758 41 A CB -0.451 18.346 19.000 -0.338 0.000 0.991 41 A HN 0.475 nan 8.150 nan 0.000 0.502 42 P HA 0.016 nan 4.420 nan 0.000 0.261 42 P C 0.897 178.076 177.300 -0.201 0.000 1.183 42 P CA 0.034 63.031 63.100 -0.172 0.000 0.761 42 P CB 0.413 32.002 31.700 -0.187 0.000 0.785 43 R N 4.986 125.406 120.500 -0.135 0.000 2.105 43 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 43 R C 1.912 178.136 176.300 -0.126 0.000 1.135 43 R CA 1.824 57.852 56.100 -0.119 0.000 0.967 43 R CB -0.448 29.803 30.300 -0.081 0.000 0.861 43 R HN 0.545 nan 8.270 nan 0.000 0.442 44 N N 0.334 118.956 118.700 -0.130 0.000 2.036 44 N HA -0.224 4.516 4.740 -0.000 0.000 0.195 44 N C 1.638 177.025 175.510 -0.206 0.000 1.037 44 N CA 1.500 54.472 53.050 -0.130 0.000 0.855 44 N CB -0.053 38.360 38.487 -0.124 0.000 1.033 44 N HN 0.145 nan 8.380 nan 0.000 0.423 45 L N 1.595 122.608 121.223 -0.350 0.000 2.042 45 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 45 L C 2.382 178.948 176.870 -0.508 0.000 1.076 45 L CA 1.017 55.487 54.840 -0.618 0.000 0.749 45 L CB -0.915 40.532 42.059 -1.020 0.000 0.893 45 L HN 0.325 nan 8.230 nan 0.000 0.432 46 I N -0.667 119.738 120.570 -0.274 0.000 2.286 46 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 46 I C 2.425 178.581 176.117 0.064 0.000 1.115 46 I CA 1.142 62.413 61.300 -0.048 0.000 1.392 46 I CB -1.009 36.975 38.000 -0.027 0.000 1.065 46 I HN 0.414 nan 8.210 nan 0.000 0.418 47 E N 0.308 120.525 120.200 0.029 0.000 2.072 47 E HA -0.220 4.129 4.350 -0.000 0.000 0.191 47 E C 2.220 178.918 176.600 0.163 0.000 0.985 47 E CA 0.946 57.456 56.400 0.183 0.000 0.801 47 E CB -0.018 29.771 29.700 0.148 0.000 0.750 47 E HN 0.541 nan 8.360 nan 0.000 0.452 48 Q N -0.303 119.496 119.800 -0.002 0.000 2.002 48 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 48 Q C 2.161 178.151 176.000 -0.017 0.000 0.988 48 Q CA 1.787 57.561 55.803 -0.048 0.000 0.843 48 Q CB -0.327 28.309 28.738 -0.170 0.000 0.908 48 Q HN 0.396 nan 8.270 nan 0.000 0.420 49 H N -0.669 118.298 119.070 -0.172 0.000 2.357 49 H HA -0.194 4.362 4.556 -0.000 0.000 0.296 49 H C 0.422 175.645 175.328 -0.176 0.000 1.108 49 H CA 1.818 57.748 56.048 -0.197 0.000 1.273 49 H CB -0.008 29.631 29.762 -0.205 0.000 1.367 49 H HN 0.268 nan 8.280 nan 0.000 0.498 50 Y N 0.783 121.225 120.300 0.237 0.000 2.746 50 Y HA 0.093 4.643 4.550 -0.000 0.000 0.312 50 Y C 1.644 177.775 175.900 0.384 0.000 1.117 50 Y CA -0.449 57.837 58.100 0.311 0.000 1.324 50 Y CB 0.246 38.876 38.460 0.283 0.000 1.173 50 Y HN 0.326 nan 8.280 nan 0.000 0.529 51 K N -0.511 120.066 120.400 0.295 0.000 2.044 51 K HA -0.271 4.049 4.320 -0.000 0.000 0.210 51 K C 1.290 177.936 176.600 0.075 0.000 1.049 51 K CA 2.137 58.508 56.287 0.140 0.000 0.927 51 K CB -0.217 32.306 32.500 0.038 0.000 0.713 51 K HN 0.187 nan 8.250 nan 0.000 0.443 52 E N 0.723 120.990 120.200 0.112 0.000 2.169 52 E HA -0.188 4.162 4.350 -0.000 0.000 0.202 52 E C 1.637 178.166 176.600 -0.118 0.000 1.016 52 E CA 1.625 58.006 56.400 -0.032 0.000 0.817 52 E CB -0.182 29.461 29.700 -0.095 0.000 0.736 52 E HN 0.521 nan 8.360 nan 0.000 0.462 53 H N -1.014 118.099 119.070 0.072 0.000 2.533 53 H HA 0.138 4.694 4.556 -0.000 0.000 0.271 53 H C 1.773 176.931 175.328 -0.283 0.000 1.000 53 H CA 0.750 56.806 56.048 0.014 0.000 1.149 53 H CB 0.214 30.116 29.762 0.234 0.000 1.375 53 H HN 0.185 nan 8.280 nan 0.000 0.582 54 S N 0.624 116.004 115.700 -0.533 0.000 2.442 54 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 54 S C 1.681 175.843 174.600 -0.729 0.000 1.007 54 S CA 1.084 58.479 58.200 -1.341 0.000 0.965 54 S CB 0.137 62.794 63.200 -0.904 0.000 0.773 54 S HN 0.220 nan 8.310 nan 0.000 0.504 55 E N 0.686 120.655 120.200 -0.385 0.000 2.364 55 E HA 0.218 4.568 4.350 -0.000 0.000 0.196 55 E C 0.639 177.124 176.600 -0.191 0.000 0.990 55 E CA 0.082 56.340 56.400 -0.237 0.000 0.886 55 E CB -0.005 29.595 29.700 -0.167 0.000 0.866 55 E HN 0.504 nan 8.360 nan 0.000 0.493 56 Q N 0.056 119.710 119.800 -0.243 0.000 2.540 56 Q HA -0.011 4.329 4.340 -0.000 0.000 0.256 56 Q C 1.468 177.315 176.000 -0.256 0.000 1.084 56 Q CA 0.691 56.313 55.803 -0.301 0.000 0.956 56 Q CB 0.645 28.978 28.738 -0.676 0.000 1.303 56 Q HN 0.226 nan 8.270 nan 0.000 0.509 57 S N 0.250 115.857 115.700 -0.154 0.000 2.387 57 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 57 S C 1.701 176.311 174.600 0.017 0.000 1.026 57 S CA 1.407 59.595 58.200 -0.020 0.000 0.972 57 S CB -0.546 62.693 63.200 0.064 0.000 0.814 57 S HN 0.664 nan 8.310 nan 0.000 0.477 58 Y N -0.501 119.852 120.300 0.088 0.000 2.561 58 Y HA 0.312 4.862 4.550 -0.000 0.000 0.291 58 Y C 1.868 177.805 175.900 0.062 0.000 1.141 58 Y CA -0.421 57.709 58.100 0.051 0.000 1.303 58 Y CB -0.981 37.487 38.460 0.014 0.000 1.015 58 Y HN 0.243 nan 8.280 nan 0.000 0.547 59 F N 2.410 122.206 119.950 -0.256 0.000 2.154 59 F HA -0.291 4.235 4.527 -0.000 0.000 0.301 59 F C 1.736 177.517 175.800 -0.032 0.000 1.087 59 F CA 1.934 59.841 58.000 -0.155 0.000 1.274 59 F CB -0.247 38.650 39.000 -0.172 0.000 1.009 59 F HN 0.089 nan 8.300 nan 0.000 0.485 60 N N 0.456 119.149 118.700 -0.012 0.000 2.171 60 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 60 N C 1.350 176.804 175.510 -0.094 0.000 1.021 60 N CA 1.545 54.550 53.050 -0.075 0.000 0.854 60 N CB -0.571 37.935 38.487 0.031 0.000 0.994 60 N HN 0.356 nan 8.380 nan 0.000 0.426 61 D N 1.269 121.652 120.400 -0.027 0.000 2.149 61 D HA -0.049 4.590 4.640 -0.000 0.000 0.201 61 D C 2.070 178.367 176.300 -0.004 0.000 0.972 61 D CA 0.075 54.074 54.000 -0.002 0.000 0.835 61 D CB -0.294 40.520 40.800 0.024 0.000 0.966 61 D HN 0.130 nan 8.370 nan 0.000 0.476 62 L N 0.498 121.697 121.223 -0.040 0.000 1.989 62 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 62 L C 2.049 178.856 176.870 -0.104 0.000 1.071 62 L CA 1.509 56.305 54.840 -0.075 0.000 0.749 62 L CB -0.274 41.678 42.059 -0.179 0.000 0.890 62 L HN 0.148 nan 8.230 nan 0.000 0.431 63 C N 0.019 119.157 119.300 -0.271 0.000 2.429 63 C HA -0.144 4.315 4.460 -0.000 0.000 0.277 63 C C 2.345 177.262 174.990 -0.121 0.000 1.262 63 C CA 0.622 59.490 59.018 -0.249 0.000 1.733 63 C CB -0.915 26.572 27.740 -0.423 0.000 2.010 63 C HN 0.597 nan 8.230 nan 0.000 0.483 64 D N 0.133 120.486 120.400 -0.078 0.000 2.104 64 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 64 D C 1.759 178.066 176.300 0.011 0.000 0.994 64 D CA 1.253 55.236 54.000 -0.028 0.000 0.830 64 D CB -0.634 40.166 40.800 -0.000 0.000 0.959 64 D HN 0.582 nan 8.370 nan 0.000 0.452 65 F N 1.005 120.910 119.950 -0.076 0.000 2.126 65 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 65 F C 2.055 177.826 175.800 -0.048 0.000 1.096 65 F CA 1.082 59.049 58.000 -0.054 0.000 1.255 65 F CB -0.043 38.925 39.000 -0.054 0.000 0.997 65 F HN -0.192 nan 8.300 nan 0.000 0.479 66 M N -0.206 119.212 119.600 -0.303 0.000 2.700 66 M HA -0.032 4.448 4.480 -0.000 0.000 0.249 66 M C 1.368 177.485 176.300 -0.305 0.000 1.082 66 M CA 0.600 55.678 55.300 -0.369 0.000 1.077 66 M CB -0.732 31.805 32.600 -0.104 0.000 1.477 66 M HN 0.212 nan 8.290 nan 0.000 0.529 67 V N -0.572 119.195 119.914 -0.246 0.000 3.398 67 V HA 0.048 4.168 4.120 -0.000 0.000 0.298 67 V C 1.585 177.580 176.094 -0.164 0.000 1.496 67 V CA 0.759 62.948 62.300 -0.186 0.000 1.044 67 V CB 0.345 32.089 31.823 -0.132 0.000 0.880 67 V HN 0.496 nan 8.190 nan 0.000 0.443 68 S N -0.633 114.956 115.700 -0.186 0.000 2.593 68 S HA 0.453 4.923 4.470 -0.000 0.000 0.217 68 S C 0.778 175.306 174.600 -0.120 0.000 0.966 68 S CA 0.473 58.608 58.200 -0.108 0.000 0.914 68 S CB 0.504 63.688 63.200 -0.028 0.000 0.776 68 S HN 0.725 nan 8.310 nan 0.000 0.523 69 G N 0.532 109.215 108.800 -0.196 0.000 2.548 69 G HA2 0.574 4.534 3.960 -0.000 0.000 0.301 69 G HA3 0.574 4.534 3.960 -0.000 0.000 0.301 69 G C -3.569 171.128 174.900 -0.338 0.000 1.349 69 G CA -1.249 43.727 45.100 -0.206 0.000 0.792 69 G HN 0.073 nan 8.290 nan 0.000 0.481 70 P HA 0.566 nan 4.420 nan 0.000 0.273 70 P C -0.508 176.316 177.300 -0.793 0.000 1.250 70 P CA -0.255 62.346 63.100 -0.832 0.000 0.793 70 P CB 0.933 31.880 31.700 -1.256 0.000 1.011 71 I N 0.226 120.430 120.570 -0.610 0.000 2.752 71 I HA 0.368 4.538 4.170 -0.000 0.000 0.295 71 I C -0.742 175.403 176.117 0.046 0.000 1.219 71 I CA -0.717 60.473 61.300 -0.184 0.000 1.030 71 I CB 2.100 39.950 38.000 -0.251 0.000 1.259 71 I HN 0.125 nan 8.210 nan 0.000 0.423 72 I N 4.141 124.851 120.570 0.235 0.000 2.406 72 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 72 I C -0.174 175.967 176.117 0.041 0.000 0.999 72 I CA -0.381 61.063 61.300 0.241 0.000 1.124 72 I CB 2.076 40.279 38.000 0.337 0.000 1.289 72 I HN 0.513 nan 8.210 nan 0.000 0.441 73 S N 7.432 123.158 115.700 0.042 0.000 2.442 73 S HA 0.777 5.247 4.470 -0.000 0.000 0.297 73 S C -0.657 174.055 174.600 0.186 0.000 1.131 73 S CA -0.658 57.489 58.200 -0.087 0.000 1.092 73 S CB 1.171 64.175 63.200 -0.328 0.000 0.998 73 S HN 0.452 nan 8.310 nan 0.000 0.478 74 I N 2.323 122.932 120.570 0.065 0.000 2.582 74 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 74 I C -1.005 174.986 176.117 -0.210 0.000 1.066 74 I CA -1.302 59.923 61.300 -0.125 0.000 1.053 74 I CB 2.310 40.066 38.000 -0.407 0.000 1.241 74 I HN 0.364 nan 8.210 nan 0.000 0.421 75 V N 6.036 125.716 119.914 -0.390 0.000 2.350 75 V HA 0.320 4.440 4.120 -0.000 0.000 0.276 75 V C -0.718 175.188 176.094 -0.313 0.000 1.028 75 V CA -0.392 61.716 62.300 -0.321 0.000 0.860 75 V CB 0.736 32.298 31.823 -0.435 0.000 0.990 75 V HN 0.447 nan 8.190 nan 0.000 0.453 76 Y N 2.933 123.198 120.300 -0.059 0.000 2.361 76 Y HA 0.529 5.079 4.550 -0.000 0.000 0.332 76 Y C 0.425 176.325 175.900 0.001 0.000 1.101 76 Y CA -0.405 57.678 58.100 -0.028 0.000 1.137 76 Y CB 1.776 40.192 38.460 -0.073 0.000 1.207 76 Y HN 0.598 nan 8.280 nan 0.000 0.463 77 E N 1.667 122.030 120.200 0.271 0.000 2.210 77 E HA 0.705 5.055 4.350 -0.000 0.000 0.266 77 E C -0.784 176.017 176.600 0.335 0.000 0.883 77 E CA -0.615 55.914 56.400 0.214 0.000 0.761 77 E CB 1.651 31.423 29.700 0.121 0.000 1.156 77 E HN 0.863 nan 8.360 nan 0.000 0.412 78 G N 1.566 110.568 108.800 0.337 0.000 2.338 78 G HA2 0.117 4.077 3.960 -0.000 0.000 0.295 78 G HA3 0.117 4.077 3.960 -0.000 0.000 0.295 78 G C -0.957 174.116 174.900 0.289 0.000 1.461 78 G CA -0.836 44.461 45.100 0.329 0.000 0.817 78 G HN 0.392 nan 8.290 nan 0.000 0.556 79 T N 0.950 115.590 114.554 0.144 0.000 2.866 79 T HA 0.283 4.633 4.350 -0.000 0.000 0.293 79 T C 0.783 175.613 174.700 0.216 0.000 1.005 79 T CA 1.884 64.055 62.100 0.117 0.000 1.162 79 T CB 0.471 69.356 68.868 0.029 0.000 0.968 79 T HN 1.063 nan 8.240 nan 0.000 0.530 80 D N 1.266 121.757 120.400 0.151 0.000 2.811 80 D HA -0.265 4.375 4.640 -0.000 0.000 0.231 80 D C 1.236 177.626 176.300 0.151 0.000 1.157 80 D CA 0.858 54.937 54.000 0.132 0.000 0.716 80 D CB -0.984 39.884 40.800 0.114 0.000 1.077 80 D HN 0.701 nan 8.370 nan 0.000 0.428 81 A N -0.220 122.696 122.820 0.160 0.000 1.892 81 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 81 A C 2.415 179.872 177.584 -0.212 0.000 1.188 81 A CA 1.747 53.723 52.037 -0.102 0.000 0.631 81 A CB -0.547 18.418 19.000 -0.058 0.000 0.822 81 A HN 0.550 nan 8.150 nan 0.000 0.447 82 I N -0.670 119.852 120.570 -0.079 0.000 2.099 82 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 82 I C 2.924 178.995 176.117 -0.075 0.000 1.066 82 I CA 1.800 63.057 61.300 -0.072 0.000 1.324 82 I CB -0.414 37.574 38.000 -0.019 0.000 1.037 82 I HN 0.484 nan 8.210 nan 0.000 0.401 83 S N 0.678 116.357 115.700 -0.035 0.000 2.368 83 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 83 S C 2.138 176.720 174.600 -0.029 0.000 1.029 83 S CA 1.169 59.357 58.200 -0.020 0.000 0.988 83 S CB -0.079 63.126 63.200 0.008 0.000 0.838 83 S HN 0.219 nan 8.310 nan 0.000 0.462 84 K N 0.971 121.358 120.400 -0.021 0.000 2.057 84 K HA 0.089 4.409 4.320 -0.000 0.000 0.206 84 K C 2.109 178.651 176.600 -0.096 0.000 1.050 84 K CA 1.267 57.563 56.287 0.016 0.000 0.935 84 K CB -0.652 31.987 32.500 0.233 0.000 0.715 84 K HN 0.506 nan 8.250 nan 0.000 0.439 85 I N 0.575 120.977 120.570 -0.280 0.000 2.353 85 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 85 I C 2.582 178.600 176.117 -0.165 0.000 1.119 85 I CA 0.535 61.647 61.300 -0.314 0.000 1.417 85 I CB -0.148 37.571 38.000 -0.470 0.000 1.078 85 I HN 0.088 nan 8.210 nan 0.000 0.421 86 R N 0.911 121.334 120.500 -0.129 0.000 2.103 86 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 86 R C 2.336 178.605 176.300 -0.052 0.000 1.142 86 R CA 1.628 57.679 56.100 -0.082 0.000 0.960 86 R CB -0.519 29.746 30.300 -0.058 0.000 0.858 86 R HN 0.198 nan 8.270 nan 0.000 0.439 87 R N 0.300 120.774 120.500 -0.042 0.000 2.075 87 R HA -0.074 4.265 4.340 -0.000 0.000 0.232 87 R C 2.199 178.488 176.300 -0.018 0.000 1.126 87 R CA 0.945 57.035 56.100 -0.018 0.000 0.963 87 R CB -0.792 29.508 30.300 -0.002 0.000 0.858 87 R HN 0.081 nan 8.270 nan 0.000 0.435 88 L N 1.041 122.246 121.223 -0.030 0.000 2.012 88 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 88 L C 2.390 179.242 176.870 -0.030 0.000 1.073 88 L CA 1.913 56.736 54.840 -0.028 0.000 0.748 88 L CB -0.946 41.083 42.059 -0.049 0.000 0.891 88 L HN 0.373 nan 8.230 nan 0.000 0.431 89 Q N -0.687 119.087 119.800 -0.042 0.000 2.045 89 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 89 Q C 1.350 177.344 176.000 -0.010 0.000 0.991 89 Q CA 1.508 57.295 55.803 -0.026 0.000 0.851 89 Q CB -0.275 28.441 28.738 -0.036 0.000 0.911 89 Q HN 0.595 nan 8.270 nan 0.000 0.418 90 G N 1.099 109.893 108.800 -0.011 0.000 2.582 90 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.288 90 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.288 90 G C -0.300 174.602 174.900 0.004 0.000 1.247 90 G CA 0.378 45.477 45.100 -0.002 0.000 0.972 90 G HN 0.838 nan 8.290 nan 0.000 0.557 91 N N -1.798 116.905 118.700 0.004 0.000 2.934 91 N HA 0.509 5.249 4.740 -0.000 0.000 0.253 91 N C 0.850 176.360 175.510 0.000 0.000 1.466 91 N CA -0.259 52.794 53.050 0.005 0.000 0.858 91 N CB 0.405 38.895 38.487 0.006 0.000 1.459 91 N HN 1.437 nan 8.380 nan 0.000 0.532 92 I N -2.188 118.380 120.570 -0.004 0.000 3.334 92 I HA 0.148 4.318 4.170 -0.000 0.000 0.282 92 I C 0.182 176.295 176.117 -0.007 0.000 1.313 92 I CA 0.664 61.959 61.300 -0.008 0.000 1.396 92 I CB -0.367 37.624 38.000 -0.015 0.000 1.054 92 I HN 0.386 nan 8.210 nan 0.000 0.495 93 L N 0.450 121.670 121.223 -0.005 0.000 2.556 93 L HA 0.213 4.553 4.340 -0.000 0.000 0.226 93 L C 0.319 177.188 176.870 -0.002 0.000 1.089 93 L CA 0.290 55.128 54.840 -0.004 0.000 0.864 93 L CB 0.118 42.175 42.059 -0.003 0.000 1.067 93 L HN 0.166 nan 8.230 nan 0.000 0.477 94 T N 1.506 116.059 114.554 -0.001 0.000 2.874 94 T HA 0.336 4.686 4.350 -0.000 0.000 0.321 94 T C -2.461 172.238 174.700 -0.001 0.000 1.075 94 T CA -1.386 60.714 62.100 -0.000 0.000 0.966 94 T CB 1.165 70.034 68.868 0.001 0.000 1.001 94 T HN -0.191 nan 8.240 nan 0.000 0.476 95 P HA 0.327 nan 4.420 nan 0.000 0.269 95 P C 1.184 178.484 177.300 -0.001 0.000 1.209 95 P CA 0.725 63.824 63.100 -0.001 0.000 0.776 95 P CB 0.515 32.214 31.700 -0.001 0.000 0.876 96 G N 0.559 109.358 108.800 -0.001 0.000 2.254 96 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.225 96 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.225 96 G C 0.397 175.296 174.900 -0.001 0.000 1.003 96 G CA 0.328 45.428 45.100 -0.001 0.000 0.622 96 G HN 0.849 nan 8.290 nan 0.000 0.507 97 T N -1.063 113.490 114.554 -0.001 0.000 2.897 97 T HA 0.736 5.085 4.350 -0.000 0.000 0.278 97 T C 1.694 176.392 174.700 -0.003 0.000 0.981 97 T CA -0.112 61.986 62.100 -0.003 0.000 0.973 97 T CB 1.599 70.465 68.868 -0.003 0.000 1.092 97 T HN 0.223 nan 8.240 nan 0.000 0.543 98 I N 0.181 120.748 120.570 -0.005 0.000 2.252 98 I HA -0.076 4.093 4.170 -0.000 0.000 0.245 98 I C 3.087 179.206 176.117 0.003 0.000 1.102 98 I CA 1.127 62.426 61.300 -0.002 0.000 1.385 98 I CB -0.298 37.700 38.000 -0.004 0.000 1.064 98 I HN 0.630 nan 8.210 nan 0.000 0.414 99 R N 0.536 121.039 120.500 0.006 0.000 2.115 99 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 99 R C 2.405 178.706 176.300 0.002 0.000 1.100 99 R CA 1.126 57.231 56.100 0.008 0.000 0.980 99 R CB -0.523 29.783 30.300 0.011 0.000 0.875 99 R HN 0.433 nan 8.270 nan 0.000 0.445 100 G N 1.050 109.851 108.800 0.001 0.000 2.422 100 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 100 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 100 G C 0.800 175.699 174.900 -0.002 0.000 1.146 100 G CA 0.924 46.023 45.100 -0.001 0.000 0.769 100 G HN 0.223 nan 8.290 nan 0.000 0.547 101 D N -0.363 120.036 120.400 -0.001 0.000 2.327 101 D HA 0.129 4.769 4.640 -0.000 0.000 0.205 101 D C 2.193 178.492 176.300 -0.000 0.000 0.989 101 D CA 0.393 54.393 54.000 -0.001 0.000 0.873 101 D CB 0.416 41.215 40.800 -0.002 0.000 0.955 101 D HN 0.377 nan 8.370 nan 0.000 0.515 102 L N -0.862 120.362 121.223 0.001 0.000 2.948 102 L HA 0.433 4.773 4.340 -0.000 0.000 0.259 102 L C 0.626 177.499 176.870 0.006 0.000 1.136 102 L CA -0.150 54.692 54.840 0.004 0.000 0.959 102 L CB 0.692 42.754 42.059 0.005 0.000 1.370 102 L HN -0.180 nan 8.230 nan 0.000 0.552 103 A N 0.185 123.007 122.820 0.004 0.000 2.354 103 A HA 0.720 5.040 4.320 -0.000 0.000 0.321 103 A C -0.403 177.175 177.584 -0.010 0.000 1.125 103 A CA -0.224 51.814 52.037 0.000 0.000 0.799 103 A CB 1.230 20.234 19.000 0.006 0.000 1.293 103 A HN 0.084 nan 8.150 nan 0.000 0.452 104 N N 0.044 118.731 118.700 -0.021 0.000 2.550 104 N HA 0.199 4.939 4.740 -0.000 0.000 0.277 104 N C -1.677 173.806 175.510 -0.045 0.000 1.595 104 N CA -0.015 53.019 53.050 -0.028 0.000 0.888 104 N CB 0.451 38.925 38.487 -0.021 0.000 1.424 104 N HN 0.761 nan 8.380 nan 0.000 0.501 105 D N -0.690 119.674 120.400 -0.061 0.000 2.661 105 D HA 0.235 4.875 4.640 -0.000 0.000 0.228 105 D C 1.443 177.680 176.300 -0.104 0.000 1.210 105 D CA -0.649 53.296 54.000 -0.092 0.000 0.826 105 D CB 1.214 41.938 40.800 -0.128 0.000 1.542 105 D HN -0.009 nan 8.370 nan 0.000 0.447 106 I N 0.459 120.956 120.570 -0.122 0.000 2.928 106 I HA 0.122 4.292 4.170 -0.000 0.000 0.266 106 I C 1.379 177.386 176.117 -0.184 0.000 1.234 106 I CA 1.019 62.236 61.300 -0.138 0.000 1.483 106 I CB -0.440 37.471 38.000 -0.148 0.000 1.097 106 I HN 0.394 nan 8.210 nan 0.000 0.455 107 R N 1.336 121.700 120.500 -0.226 0.000 2.144 107 R HA 0.203 4.543 4.340 -0.000 0.000 0.195 107 R C 0.532 176.585 176.300 -0.412 0.000 1.077 107 R CA 0.041 55.955 56.100 -0.310 0.000 1.120 107 R CB 0.349 30.428 30.300 -0.369 0.000 1.060 107 R HN 0.291 nan 8.270 nan 0.000 0.520 108 E N 2.360 122.274 120.200 -0.477 0.000 1.852 108 E HA 0.011 4.361 4.350 -0.000 0.000 0.276 108 E C -0.779 175.764 176.600 -0.095 0.000 1.163 108 E CA -0.164 55.978 56.400 -0.430 0.000 1.117 108 E CB 0.318 29.773 29.700 -0.408 0.000 1.124 108 E HN 0.361 nan 8.360 nan 0.000 0.458 109 N N 3.015 121.721 118.700 0.011 0.000 2.351 109 N HA 0.108 4.848 4.740 -0.000 0.000 0.254 109 N C 0.596 176.167 175.510 0.101 0.000 1.241 109 N CA -0.319 52.758 53.050 0.044 0.000 0.883 109 N CB 0.111 38.611 38.487 0.021 0.000 1.202 109 N HN 0.403 nan 8.380 nan 0.000 0.512 110 L N -1.850 119.468 121.223 0.159 0.000 3.271 110 L HA -0.262 4.078 4.340 -0.000 0.000 0.385 110 L C 0.058 177.005 176.870 0.129 0.000 0.696 110 L CA 1.749 56.670 54.840 0.136 0.000 3.118 110 L CB -1.041 41.063 42.059 0.075 0.000 0.639 110 L HN 0.462 nan 8.230 nan 0.000 0.752 111 I N -1.275 119.373 120.570 0.129 0.000 2.752 111 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 111 I C -0.899 175.324 176.117 0.177 0.000 1.219 111 I CA -0.644 60.730 61.300 0.124 0.000 1.030 111 I CB 2.105 40.148 38.000 0.072 0.000 1.259 111 I HN 0.182 nan 8.210 nan 0.000 0.423 112 H N 6.169 125.290 119.070 0.085 0.000 2.469 112 H HA 0.849 5.405 4.556 -0.000 0.000 0.342 112 H C -1.356 174.030 175.328 0.097 0.000 1.115 112 H CA -0.241 55.880 56.048 0.121 0.000 1.204 112 H CB 1.876 31.736 29.762 0.163 0.000 1.492 112 H HN 0.726 nan 8.280 nan 0.000 0.499 113 A N 3.455 125.895 122.820 -0.633 0.000 2.393 113 A HA 0.483 4.803 4.320 -0.000 0.000 0.306 113 A C -0.551 176.685 177.584 -0.581 0.000 1.050 113 A CA -0.796 50.970 52.037 -0.451 0.000 0.724 113 A CB 1.106 19.985 19.000 -0.203 0.000 1.248 113 A HN 0.791 nan 8.150 nan 0.000 0.424 114 S N 1.337 116.889 115.700 -0.247 0.000 2.558 114 S HA 0.163 4.633 4.470 -0.000 0.000 0.288 114 S C 0.491 175.055 174.600 -0.061 0.000 1.318 114 S CA 0.618 58.783 58.200 -0.058 0.000 1.056 114 S CB 0.514 63.745 63.200 0.052 0.000 0.853 114 S HN 0.806 nan 8.310 nan 0.000 0.505 115 D N -0.626 119.773 120.400 -0.003 0.000 2.395 115 D HA 0.143 4.783 4.640 -0.000 0.000 0.213 115 D C 0.363 176.674 176.300 0.019 0.000 1.110 115 D CA -0.173 53.830 54.000 0.005 0.000 0.835 115 D CB 0.007 40.829 40.800 0.036 0.000 0.965 115 D HN 0.436 nan 8.370 nan 0.000 0.505 116 S N -1.314 114.401 115.700 0.024 0.000 2.643 116 S HA 0.299 4.769 4.470 -0.000 0.000 0.270 116 S C 0.324 174.941 174.600 0.027 0.000 1.166 116 S CA -0.792 57.423 58.200 0.026 0.000 0.815 116 S CB 1.232 64.451 63.200 0.031 0.000 1.139 116 S HN -0.092 nan 8.310 nan 0.000 0.472 117 E N 0.328 120.544 120.200 0.026 0.000 2.158 117 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 117 E C 0.475 177.094 176.600 0.032 0.000 0.982 117 E CA 0.947 57.364 56.400 0.028 0.000 0.823 117 E CB -0.172 29.543 29.700 0.025 0.000 0.766 117 E HN 0.580 nan 8.360 nan 0.000 0.468 118 D N 0.911 121.328 120.400 0.029 0.000 2.091 118 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 118 D C 2.125 178.446 176.300 0.035 0.000 0.980 118 D CA 1.003 55.020 54.000 0.029 0.000 0.831 118 D CB -0.255 40.558 40.800 0.022 0.000 0.987 118 D HN -0.059 nan 8.370 nan 0.000 0.460 119 S N 0.850 116.574 115.700 0.040 0.000 2.374 119 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 119 S C 2.100 176.741 174.600 0.069 0.000 1.037 119 S CA 1.355 59.585 58.200 0.050 0.000 1.024 119 S CB -0.386 62.854 63.200 0.067 0.000 0.861 119 S HN 0.380 nan 8.310 nan 0.000 0.456 120 A N 1.392 124.253 122.820 0.069 0.000 1.858 120 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 120 A C 2.404 180.044 177.584 0.095 0.000 1.190 120 A CA 1.857 53.945 52.037 0.085 0.000 0.617 120 A CB -1.093 17.943 19.000 0.060 0.000 0.827 120 A HN 0.353 nan 8.150 nan 0.000 0.443 121 V N 0.676 120.632 119.914 0.070 0.000 2.343 121 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 121 V C 2.393 178.533 176.094 0.077 0.000 1.051 121 V CA 2.409 64.751 62.300 0.069 0.000 1.036 121 V CB -0.925 30.927 31.823 0.049 0.000 0.654 121 V HN 0.658 nan 8.190 nan 0.000 0.451 122 D N 0.426 120.863 120.400 0.061 0.000 2.084 122 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 122 D C 2.190 178.530 176.300 0.066 0.000 0.990 122 D CA 1.774 55.801 54.000 0.044 0.000 0.826 122 D CB -0.118 40.694 40.800 0.018 0.000 0.971 122 D HN 0.572 nan 8.370 nan 0.000 0.453 123 E N -0.368 119.896 120.200 0.106 0.000 2.150 123 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 123 E C 2.360 179.189 176.600 0.381 0.000 0.985 123 E CA 0.321 56.852 56.400 0.218 0.000 0.814 123 E CB 0.072 29.924 29.700 0.253 0.000 0.752 123 E HN 0.417 nan 8.360 nan 0.000 0.466 124 I N 1.202 121.951 120.570 0.298 0.000 2.394 124 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 124 I C 2.574 178.900 176.117 0.348 0.000 1.136 124 I CA 1.147 62.662 61.300 0.358 0.000 1.425 124 I CB -0.296 37.829 38.000 0.207 0.000 1.079 124 I HN 0.152 nan 8.210 nan 0.000 0.425 125 S N 0.972 116.793 115.700 0.201 0.000 2.395 125 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 125 S C 1.993 176.634 174.600 0.069 0.000 1.027 125 S CA 0.448 58.729 58.200 0.136 0.000 0.965 125 S CB -0.618 62.626 63.200 0.073 0.000 0.812 125 S HN 0.364 nan 8.310 nan 0.000 0.482 126 I N -0.171 120.398 120.570 -0.001 0.000 2.163 126 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 126 I C 2.107 178.015 176.117 -0.348 0.000 1.085 126 I CA 1.680 62.835 61.300 -0.241 0.000 1.347 126 I CB -0.340 37.424 38.000 -0.394 0.000 1.044 126 I HN 0.392 nan 8.210 nan 0.000 0.408 127 W N -0.815 120.502 121.300 0.028 0.000 3.077 127 W HA 0.156 4.816 4.660 0.000 0.000 0.266 127 W C 0.101 176.368 176.519 -0.421 0.000 1.300 127 W CA -0.239 57.013 57.345 -0.156 0.000 1.586 127 W CB 0.208 29.596 29.460 -0.120 0.000 1.103 127 W HN -0.142 nan 8.180 nan 0.000 0.652 128 F N 0.899 121.012 119.950 0.272 0.000 2.971 128 F HA 0.335 4.862 4.527 -0.000 0.000 0.373 128 F C -2.531 173.338 175.800 0.115 0.000 1.288 128 F CA -1.915 56.201 58.000 0.193 0.000 1.204 128 F CB 0.338 39.444 39.000 0.176 0.000 1.852 128 F HN -0.348 nan 8.300 nan 0.000 0.624 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.180 63.100 0.133 0.000 0.800 129 P CB 0.000 31.743 31.700 0.072 0.000 0.726