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 2b8p_1_B DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG 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 0.000 174.925 174.900 0.041 0.000 0.946 0 G CA 0.000 45.117 45.100 0.027 0.000 0.502 1 L N 1.070 122.317 121.223 0.041 0.000 2.467 1 L HA 0.453 4.793 4.340 0.000 0.000 0.270 1 L C 0.617 177.524 176.870 0.063 0.000 1.205 1 L CA 0.067 54.941 54.840 0.057 0.000 0.828 1 L CB 1.030 43.118 42.059 0.048 0.000 1.101 1 L HN 0.493 nan 8.230 nan 0.000 0.479 2 Q N 1.765 121.615 119.800 0.084 0.000 2.501 2 Q HA 0.556 4.896 4.340 0.000 0.000 0.288 2 Q C -1.332 174.716 176.000 0.080 0.000 1.051 2 Q CA -0.989 54.857 55.803 0.072 0.000 0.788 2 Q CB 3.083 31.861 28.738 0.068 0.000 1.469 2 Q HN 0.487 nan 8.270 nan 0.000 0.416 3 R N 0.283 120.817 120.500 0.058 0.000 2.561 3 R HA 0.625 4.965 4.340 0.000 0.000 0.297 3 R C -1.106 175.221 176.300 0.045 0.000 0.969 3 R CA -0.428 55.704 56.100 0.052 0.000 0.879 3 R CB 2.375 32.693 30.300 0.030 0.000 1.178 3 R HN 0.519 nan 8.270 nan 0.000 0.445 4 T N 2.009 116.592 114.554 0.048 0.000 2.916 4 T HA 0.529 4.879 4.350 0.000 0.000 0.292 4 T C -1.400 173.347 174.700 0.079 0.000 1.055 4 T CA -0.694 61.432 62.100 0.044 0.000 1.009 4 T CB 1.388 70.246 68.868 -0.016 0.000 1.118 4 T HN 0.397 nan 8.240 nan 0.000 0.497 5 L N 3.719 125.008 121.223 0.109 0.000 2.309 5 L HA 0.870 5.210 4.340 0.000 0.000 0.282 5 L C -1.301 175.648 176.870 0.132 0.000 1.036 5 L CA -0.382 54.557 54.840 0.164 0.000 0.806 5 L CB 1.344 43.565 42.059 0.270 0.000 1.220 5 L HN 0.464 nan 8.230 nan 0.000 0.429 6 V N 5.873 125.868 119.914 0.136 0.000 2.709 6 V HA 0.489 4.609 4.120 0.000 0.000 0.308 6 V C -0.472 175.655 176.094 0.054 0.000 1.062 6 V CA -0.561 61.804 62.300 0.109 0.000 0.901 6 V CB 2.038 33.990 31.823 0.215 0.000 1.003 6 V HN 0.611 nan 8.190 nan 0.000 0.425 7 L N 5.250 126.495 121.223 0.037 0.000 2.341 7 L HA 0.616 4.956 4.340 0.000 0.000 0.278 7 L C -0.774 176.108 176.870 0.020 0.000 1.005 7 L CA -0.516 54.272 54.840 -0.086 0.000 0.818 7 L CB 2.143 44.048 42.059 -0.257 0.000 1.259 7 L HN 0.470 nan 8.230 nan 0.000 0.418 8 I N 3.701 124.303 120.570 0.053 0.000 2.306 8 I HA 0.230 4.400 4.170 0.000 0.000 0.288 8 I C 0.159 176.373 176.117 0.161 0.000 1.036 8 I CA -0.577 60.792 61.300 0.116 0.000 1.221 8 I CB 1.019 39.102 38.000 0.138 0.000 1.385 8 I HN 0.553 nan 8.210 nan 0.000 0.472 9 K N 6.980 127.447 120.400 0.112 0.000 2.219 9 K HA 0.156 4.476 4.320 0.000 0.000 0.258 9 K C -1.621 175.068 176.600 0.149 0.000 1.008 9 K CA -1.279 55.034 56.287 0.043 0.000 0.928 9 K CB 0.314 32.842 32.500 0.047 0.000 0.983 9 K HN 0.207 nan 8.250 nan 0.000 0.484 10 P HA -0.256 nan 4.420 nan 0.000 0.217 10 P C 0.572 178.024 177.300 0.253 0.000 1.148 10 P CA 1.531 64.651 63.100 0.035 0.000 0.834 10 P CB 0.061 31.610 31.700 -0.251 0.000 0.783 11 D N -0.501 120.092 120.400 0.323 0.000 2.178 11 D HA -0.124 4.516 4.640 0.000 0.000 0.202 11 D C 1.783 178.211 176.300 0.214 0.000 0.974 11 D CA 1.451 55.638 54.000 0.313 0.000 0.841 11 D CB -1.108 39.900 40.800 0.346 0.000 0.953 11 D HN 0.124 nan 8.370 nan 0.000 0.478 12 A N 0.184 123.124 122.820 0.200 0.000 1.933 12 A HA -0.081 4.239 4.320 0.000 0.000 0.218 12 A C 2.067 179.662 177.584 0.019 0.000 1.175 12 A CA 1.007 53.085 52.037 0.069 0.000 0.628 12 A CB -1.055 17.946 19.000 0.002 0.000 0.814 12 A HN 0.196 nan 8.150 nan 0.000 0.444 13 F N -0.132 119.861 119.950 0.072 0.000 2.113 13 F HA -0.090 4.438 4.527 0.000 0.000 0.297 13 F C 2.542 178.379 175.800 0.062 0.000 1.103 13 F CA 1.544 59.587 58.000 0.072 0.000 1.248 13 F CB -0.245 38.809 39.000 0.090 0.000 0.999 13 F HN 0.168 nan 8.300 nan 0.000 0.475 14 E N 0.494 120.849 120.200 0.258 0.000 2.110 14 E HA -0.158 4.192 4.350 0.000 0.000 0.193 14 E C 1.964 178.627 176.600 0.104 0.000 0.988 14 E CA 1.080 57.577 56.400 0.161 0.000 0.804 14 E CB -0.128 29.661 29.700 0.147 0.000 0.745 14 E HN 0.391 nan 8.360 nan 0.000 0.458 15 R N -0.406 120.147 120.500 0.088 0.000 2.317 15 R HA 0.129 4.469 4.340 0.000 0.000 0.208 15 R C 0.398 176.711 176.300 0.021 0.000 0.914 15 R CA 0.267 56.396 56.100 0.048 0.000 1.060 15 R CB 0.350 30.675 30.300 0.042 0.000 1.015 15 R HN -0.101 nan 8.270 nan 0.000 0.498 16 S N 0.534 116.243 115.700 0.014 0.000 3.641 16 S HA -0.124 4.346 4.470 0.000 0.000 0.346 16 S C 0.380 174.948 174.600 -0.054 0.000 1.074 16 S CA 0.443 58.628 58.200 -0.025 0.000 1.026 16 S CB -1.252 61.945 63.200 -0.005 0.000 0.908 16 S HN 0.387 nan 8.310 nan 0.000 0.479 17 L N -0.530 120.650 121.223 -0.073 0.000 2.857 17 L HA 0.194 4.535 4.340 0.000 0.000 0.249 17 L C 1.841 178.644 176.870 -0.111 0.000 1.172 17 L CA -0.107 54.692 54.840 -0.068 0.000 0.980 17 L CB 0.220 42.261 42.059 -0.031 0.000 1.299 17 L HN 0.280 nan 8.230 nan 0.000 0.535 18 V N 0.744 120.533 119.914 -0.209 0.000 2.233 18 V HA -0.336 3.784 4.120 0.000 0.000 0.247 18 V C 2.751 178.765 176.094 -0.133 0.000 1.050 18 V CA 2.305 64.447 62.300 -0.263 0.000 1.010 18 V CB -0.636 30.880 31.823 -0.512 0.000 0.637 18 V HN 0.569 nan 8.190 nan 0.000 0.444 19 A N -0.019 122.736 122.820 -0.109 0.000 1.902 19 A HA -0.270 4.050 4.320 0.000 0.000 0.217 19 A C 2.188 179.751 177.584 -0.035 0.000 1.181 19 A CA 2.100 54.103 52.037 -0.057 0.000 0.623 19 A CB -0.598 18.373 19.000 -0.049 0.000 0.818 19 A HN 0.596 nan 8.150 nan 0.000 0.443 20 E N 0.349 120.525 120.200 -0.040 0.000 2.118 20 E HA -0.159 4.191 4.350 0.000 0.000 0.195 20 E C 1.622 178.209 176.600 -0.022 0.000 0.992 20 E CA 1.622 58.006 56.400 -0.027 0.000 0.804 20 E CB -0.381 29.303 29.700 -0.027 0.000 0.741 20 E HN 0.669 nan 8.360 nan 0.000 0.458 21 I N -0.287 120.267 120.570 -0.026 0.000 2.277 21 I HA -0.190 3.980 4.170 0.000 0.000 0.243 21 I C 2.388 178.501 176.117 -0.007 0.000 1.094 21 I CA 0.939 62.228 61.300 -0.018 0.000 1.393 21 I CB -0.267 37.723 38.000 -0.015 0.000 1.078 21 I HN 0.172 nan 8.210 nan 0.000 0.417 22 M N 0.382 119.992 119.600 0.016 0.000 2.213 22 M HA -0.087 4.394 4.480 0.000 0.000 0.263 22 M C 2.369 178.694 176.300 0.041 0.000 1.062 22 M CA 1.812 57.152 55.300 0.068 0.000 1.105 22 M CB -0.967 31.692 32.600 0.098 0.000 1.385 22 M HN 0.345 nan 8.290 nan 0.000 0.417 23 G N 0.756 109.566 108.800 0.017 0.000 2.418 23 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 23 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 23 G C 1.708 176.610 174.900 0.002 0.000 1.158 23 G CA 0.517 45.624 45.100 0.012 0.000 0.771 23 G HN 0.402 nan 8.290 nan 0.000 0.545 24 R N -0.192 120.301 120.500 -0.011 0.000 2.096 24 R HA 0.056 4.396 4.340 0.000 0.000 0.235 24 R C 2.536 178.823 176.300 -0.021 0.000 1.127 24 R CA 1.040 57.130 56.100 -0.016 0.000 0.968 24 R CB -0.346 29.940 30.300 -0.023 0.000 0.861 24 R HN 0.392 nan 8.270 nan 0.000 0.440 25 I N 0.399 120.930 120.570 -0.065 0.000 2.286 25 I HA -0.223 3.947 4.170 0.000 0.000 0.245 25 I C 2.597 178.705 176.117 -0.014 0.000 1.104 25 I CA 1.148 62.368 61.300 -0.134 0.000 1.397 25 I CB -0.274 37.449 38.000 -0.461 0.000 1.072 25 I HN 0.251 nan 8.210 nan 0.000 0.417 26 E N 1.768 121.973 120.200 0.007 0.000 2.058 26 E HA -0.262 4.088 4.350 0.000 0.000 0.194 26 E C 2.028 178.647 176.600 0.031 0.000 0.997 26 E CA 1.442 57.879 56.400 0.062 0.000 0.801 26 E CB 0.073 29.817 29.700 0.074 0.000 0.746 26 E HN 0.362 nan 8.360 nan 0.000 0.450 27 K N 0.108 120.517 120.400 0.016 0.000 2.360 27 K HA -0.145 4.175 4.320 0.000 0.000 0.201 27 K C 1.858 178.449 176.600 -0.014 0.000 1.046 27 K CA 0.962 57.248 56.287 -0.001 0.000 0.945 27 K CB 0.015 32.514 32.500 -0.001 0.000 0.750 27 K HN -0.096 nan 8.250 nan 0.000 0.464 28 K N 1.150 121.557 120.400 0.012 0.000 2.444 28 K HA 0.001 4.322 4.320 0.000 0.000 0.193 28 K C -0.100 176.371 176.600 -0.215 0.000 1.024 28 K CA 0.366 56.653 56.287 0.000 0.000 1.077 28 K CB -0.260 32.358 32.500 0.197 0.000 0.833 28 K HN 0.183 nan 8.250 nan 0.000 0.517 29 N N -0.907 117.690 118.700 -0.172 0.000 2.869 29 N HA -0.181 4.559 4.740 0.000 0.000 0.249 29 N C -1.268 174.021 175.510 -0.368 0.000 1.104 29 N CA -0.055 52.844 53.050 -0.251 0.000 0.760 29 N CB -1.083 37.236 38.487 -0.281 0.000 1.108 29 N HN 0.058 nan 8.380 nan 0.000 0.555 30 F N 1.226 121.160 119.950 -0.026 0.000 2.399 30 F HA 0.452 4.979 4.527 0.000 0.000 0.334 30 F C 0.919 176.795 175.800 0.126 0.000 1.097 30 F CA -0.214 57.794 58.000 0.014 0.000 1.076 30 F CB 0.976 39.922 39.000 -0.089 0.000 1.162 30 F HN -0.254 nan 8.300 nan 0.000 0.495 31 K N 3.361 123.955 120.400 0.324 0.000 2.123 31 K HA 0.492 4.812 4.320 0.000 0.000 0.259 31 K C -0.468 176.282 176.600 0.251 0.000 0.960 31 K CA -0.555 55.878 56.287 0.244 0.000 0.872 31 K CB 2.064 34.631 32.500 0.113 0.000 1.079 31 K HN 0.568 nan 8.250 nan 0.000 0.440 32 I N 2.642 123.271 120.570 0.098 0.000 2.379 32 I HA -0.018 4.152 4.170 0.000 0.000 0.290 32 I C 1.409 177.460 176.117 -0.110 0.000 1.063 32 I CA -0.208 61.006 61.300 -0.143 0.000 1.351 32 I CB 0.897 38.793 38.000 -0.175 0.000 1.410 32 I HN 0.254 nan 8.210 nan 0.000 0.505 33 V N 4.608 124.427 119.914 -0.159 0.000 2.575 33 V HA 0.030 4.151 4.120 0.000 0.000 0.242 33 V C 0.726 176.707 176.094 -0.189 0.000 1.045 33 V CA 1.181 63.401 62.300 -0.134 0.000 1.065 33 V CB 0.427 32.178 31.823 -0.121 0.000 0.717 33 V HN 0.755 nan 8.190 nan 0.000 0.467 34 S N -0.195 115.317 115.700 -0.314 0.000 2.546 34 S HA 0.773 5.243 4.470 0.000 0.000 0.274 34 S C -0.775 173.653 174.600 -0.288 0.000 1.121 34 S CA -0.376 57.602 58.200 -0.370 0.000 0.887 34 S CB 2.599 65.335 63.200 -0.773 0.000 1.094 34 S HN 0.290 nan 8.310 nan 0.000 0.474 35 M N 2.492 122.095 119.600 0.005 0.000 2.365 35 M HA 0.529 5.009 4.480 0.000 0.000 0.287 35 M C -2.327 174.126 176.300 0.254 0.000 1.154 35 M CA -0.397 55.002 55.300 0.165 0.000 0.941 35 M CB 1.662 34.282 32.600 0.033 0.000 1.704 35 M HN 0.477 nan 8.290 nan 0.000 0.479 36 K N 3.825 124.370 120.400 0.241 0.000 2.482 36 K HA 0.446 4.767 4.320 0.000 0.000 0.251 36 K C -2.249 174.279 176.600 -0.120 0.000 0.936 36 K CA -0.339 55.877 56.287 -0.117 0.000 0.791 36 K CB 1.931 34.108 32.500 -0.538 0.000 1.213 36 K HN 0.702 nan 8.250 nan 0.000 0.428 37 F N 4.081 123.849 119.950 -0.303 0.000 2.415 37 F HA 0.485 5.012 4.527 0.000 0.000 0.348 37 F C -1.015 174.618 175.800 -0.279 0.000 1.119 37 F CA -0.759 57.157 58.000 -0.141 0.000 1.069 37 F CB 0.711 39.679 39.000 -0.053 0.000 1.124 37 F HN 0.355 nan 8.300 nan 0.000 0.472 38 W N 6.681 127.437 121.300 -0.906 0.000 2.336 38 W HA 0.171 4.831 4.660 0.000 0.000 0.315 38 W C 0.955 176.821 176.519 -1.088 0.000 1.016 38 W CA -0.414 56.470 57.345 -0.768 0.000 1.318 38 W CB 1.878 31.134 29.460 -0.341 0.000 1.247 38 W HN 0.774 nan 8.180 nan 0.000 0.414 39 S N 2.191 117.422 115.700 -0.782 0.000 2.383 39 S HA -0.174 4.296 4.470 0.000 0.000 0.229 39 S C 0.687 175.125 174.600 -0.270 0.000 1.030 39 S CA 1.199 59.116 58.200 -0.473 0.000 1.002 39 S CB 0.300 63.417 63.200 -0.139 0.000 0.829 39 S HN 0.472 nan 8.310 nan 0.000 0.467 40 K N 0.763 121.077 120.400 -0.143 0.000 2.762 40 K HA 0.536 4.856 4.320 0.000 0.000 0.272 40 K C -0.894 175.673 176.600 -0.055 0.000 1.093 40 K CA -0.301 55.922 56.287 -0.107 0.000 1.048 40 K CB 1.151 33.602 32.500 -0.081 0.000 1.304 40 K HN 0.296 nan 8.250 nan 0.000 0.511 41 A N 4.575 127.317 122.820 -0.131 0.000 2.561 41 A HA 0.216 4.536 4.320 0.000 0.000 0.234 41 A C -2.096 175.327 177.584 -0.268 0.000 1.055 41 A CA -0.620 51.204 52.037 -0.355 0.000 0.756 41 A CB -0.403 18.360 19.000 -0.395 0.000 0.986 41 A HN 0.509 nan 8.150 nan 0.000 0.505 42 P HA 0.083 nan 4.420 nan 0.000 0.271 42 P C 0.586 177.750 177.300 -0.226 0.000 1.226 42 P CA -0.216 62.760 63.100 -0.206 0.000 0.765 42 P CB 0.777 32.369 31.700 -0.179 0.000 0.835 43 R N 4.223 124.633 120.500 -0.150 0.000 2.119 43 R HA -0.204 4.137 4.340 0.000 0.000 0.246 43 R C 1.629 177.855 176.300 -0.123 0.000 1.146 43 R CA 1.836 57.861 56.100 -0.125 0.000 0.962 43 R CB -0.265 29.985 30.300 -0.084 0.000 0.863 43 R HN 0.458 nan 8.270 nan 0.000 0.442 44 N N 0.626 119.251 118.700 -0.124 0.000 2.223 44 N HA -0.185 4.555 4.740 0.000 0.000 0.185 44 N C 1.698 177.098 175.510 -0.184 0.000 1.016 44 N CA 0.971 53.954 53.050 -0.112 0.000 0.863 44 N CB -0.241 38.186 38.487 -0.099 0.000 0.983 44 N HN 0.204 nan 8.380 nan 0.000 0.429 45 L N 1.361 122.397 121.223 -0.312 0.000 2.093 45 L HA 0.005 4.345 4.340 0.000 0.000 0.208 45 L C 1.942 178.509 176.870 -0.505 0.000 1.085 45 L CA 1.066 55.578 54.840 -0.547 0.000 0.755 45 L CB -0.455 41.095 42.059 -0.848 0.000 0.904 45 L HN 0.019 nan 8.230 nan 0.000 0.435 46 I N -0.266 120.127 120.570 -0.294 0.000 2.252 46 I HA -0.226 3.944 4.170 0.000 0.000 0.245 46 I C 2.368 178.546 176.117 0.103 0.000 1.102 46 I CA 1.206 62.478 61.300 -0.048 0.000 1.385 46 I CB -1.018 36.965 38.000 -0.029 0.000 1.064 46 I HN 0.410 nan 8.210 nan 0.000 0.414 47 E N 0.253 120.484 120.200 0.051 0.000 2.208 47 E HA -0.197 4.153 4.350 0.000 0.000 0.193 47 E C 2.045 178.765 176.600 0.201 0.000 0.988 47 E CA 0.659 57.181 56.400 0.204 0.000 0.828 47 E CB -0.049 29.767 29.700 0.193 0.000 0.763 47 E HN 0.621 nan 8.360 nan 0.000 0.478 48 Q N -0.200 119.625 119.800 0.041 0.000 2.187 48 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 48 Q C 2.162 178.168 176.000 0.011 0.000 0.957 48 Q CA 0.842 56.644 55.803 -0.002 0.000 0.857 48 Q CB -0.118 28.557 28.738 -0.105 0.000 0.929 48 Q HN 0.352 nan 8.270 nan 0.000 0.453 49 H N -0.187 118.821 119.070 -0.105 0.000 2.395 49 H HA -0.089 4.467 4.556 0.000 0.000 0.299 49 H C 0.414 175.623 175.328 -0.198 0.000 1.070 49 H CA 1.188 57.131 56.048 -0.175 0.000 1.356 49 H CB 0.283 29.922 29.762 -0.206 0.000 1.401 49 H HN 0.257 nan 8.280 nan 0.000 0.524 50 Y N 1.745 122.245 120.300 0.332 0.000 2.625 50 Y HA 0.105 4.655 4.550 0.000 0.000 0.285 50 Y C 2.031 178.250 175.900 0.531 0.000 1.168 50 Y CA -0.212 58.140 58.100 0.420 0.000 1.250 50 Y CB 0.232 38.882 38.460 0.316 0.000 1.130 50 Y HN 0.265 nan 8.280 nan 0.000 0.526 51 K N -0.024 120.609 120.400 0.388 0.000 2.281 51 K HA -0.192 4.129 4.320 0.000 0.000 0.203 51 K C 0.848 177.486 176.600 0.064 0.000 1.046 51 K CA 1.856 58.262 56.287 0.198 0.000 0.938 51 K CB -0.153 32.394 32.500 0.078 0.000 0.737 51 K HN 0.382 nan 8.250 nan 0.000 0.458 52 E N 0.220 120.466 120.200 0.076 0.000 2.482 52 E HA -0.087 4.263 4.350 0.000 0.000 0.196 52 E C 0.439 176.863 176.600 -0.292 0.000 1.047 52 E CA 0.573 56.897 56.400 -0.126 0.000 0.869 52 E CB 0.034 29.627 29.700 -0.179 0.000 0.836 52 E HN 0.623 nan 8.360 nan 0.000 0.520 53 H N -1.509 117.636 119.070 0.124 0.000 2.672 53 H HA 0.152 4.708 4.556 0.000 0.000 0.277 53 H C 1.756 177.021 175.328 -0.106 0.000 1.074 53 H CA 0.046 56.182 56.048 0.148 0.000 1.173 53 H CB 0.614 30.595 29.762 0.364 0.000 1.558 53 H HN -0.058 nan 8.280 nan 0.000 0.539 54 S N 0.599 116.044 115.700 -0.425 0.000 2.423 54 S HA -0.194 4.276 4.470 0.000 0.000 0.238 54 S C 1.622 175.861 174.600 -0.602 0.000 1.028 54 S CA 1.434 58.988 58.200 -1.077 0.000 1.000 54 S CB 0.032 62.864 63.200 -0.614 0.000 0.797 54 S HN 0.401 nan 8.310 nan 0.000 0.487 55 E N 0.684 120.721 120.200 -0.272 0.000 2.465 55 E HA 0.214 4.564 4.350 0.000 0.000 0.195 55 E C 0.085 176.648 176.600 -0.062 0.000 1.028 55 E CA 0.040 56.351 56.400 -0.147 0.000 0.899 55 E CB 0.336 29.972 29.700 -0.108 0.000 1.032 55 E HN 0.694 nan 8.360 nan 0.000 0.468 56 Q N -0.347 119.452 119.800 -0.001 0.000 2.215 56 Q HA 0.286 4.626 4.340 0.000 0.000 0.256 56 Q C 1.120 177.163 176.000 0.071 0.000 0.972 56 Q CA -0.388 55.453 55.803 0.064 0.000 0.889 56 Q CB 1.610 30.443 28.738 0.159 0.000 1.281 56 Q HN -0.108 nan 8.270 nan 0.000 0.456 57 S N 0.428 116.104 115.700 -0.039 0.000 2.359 57 S HA -0.197 4.273 4.470 0.000 0.000 0.223 57 S C 1.214 175.728 174.600 -0.143 0.000 1.039 57 S CA 1.650 59.745 58.200 -0.175 0.000 1.042 57 S CB -0.273 62.671 63.200 -0.428 0.000 0.915 57 S HN 0.526 nan 8.310 nan 0.000 0.439 58 Y N 0.604 120.956 120.300 0.087 0.000 2.502 58 Y HA 0.274 4.824 4.550 0.000 0.000 0.295 58 Y C 1.536 177.468 175.900 0.054 0.000 1.193 58 Y CA -1.350 56.779 58.100 0.047 0.000 1.295 58 Y CB -0.974 37.487 38.460 0.002 0.000 1.059 58 Y HN 0.258 nan 8.280 nan 0.000 0.514 59 F N 1.431 121.442 119.950 0.101 0.000 2.065 59 F HA -0.345 4.182 4.527 0.000 0.000 0.298 59 F C 1.933 177.756 175.800 0.039 0.000 1.112 59 F CA 1.945 59.984 58.000 0.065 0.000 1.212 59 F CB -0.163 38.884 39.000 0.080 0.000 0.975 59 F HN 0.035 nan 8.300 nan 0.000 0.476 60 N N 0.586 119.323 118.700 0.061 0.000 2.120 60 N HA -0.180 4.560 4.740 0.000 0.000 0.188 60 N C 1.464 176.923 175.510 -0.084 0.000 1.024 60 N CA 1.618 54.637 53.050 -0.052 0.000 0.852 60 N CB -0.693 37.840 38.487 0.077 0.000 1.003 60 N HN 0.406 nan 8.380 nan 0.000 0.424 61 D N 0.724 121.127 120.400 0.005 0.000 2.097 61 D HA -0.118 4.522 4.640 0.000 0.000 0.197 61 D C 1.606 177.887 176.300 -0.032 0.000 0.984 61 D CA 0.607 54.616 54.000 0.015 0.000 0.826 61 D CB -0.548 40.306 40.800 0.090 0.000 0.973 61 D HN 0.367 nan 8.370 nan 0.000 0.460 62 N N 0.151 118.794 118.700 -0.095 0.000 2.149 62 N HA -0.145 4.595 4.740 0.000 0.000 0.188 62 N C 1.764 177.142 175.510 -0.221 0.000 1.019 62 N CA 0.947 53.904 53.050 -0.155 0.000 0.857 62 N CB 0.049 38.337 38.487 -0.332 0.000 0.997 62 N HN 0.123 nan 8.380 nan 0.000 0.426 63 C N 0.963 120.059 119.300 -0.341 0.000 2.446 63 C HA -0.052 4.409 4.460 0.000 0.000 0.277 63 C C 2.203 177.093 174.990 -0.167 0.000 1.275 63 C CA 0.328 59.152 59.018 -0.323 0.000 1.727 63 C CB -0.937 26.535 27.740 -0.447 0.000 2.010 63 C HN 0.529 nan 8.230 nan 0.000 0.486 64 D N 0.060 120.401 120.400 -0.098 0.000 2.123 64 D HA -0.166 4.474 4.640 0.000 0.000 0.196 64 D C 1.787 178.091 176.300 0.006 0.000 0.992 64 D CA 1.329 55.306 54.000 -0.037 0.000 0.833 64 D CB -0.603 40.196 40.800 -0.002 0.000 0.954 64 D HN 0.607 nan 8.370 nan 0.000 0.455 65 F N 1.134 121.013 119.950 -0.120 0.000 2.102 65 F HA -0.201 4.327 4.527 0.000 0.000 0.298 65 F C 2.179 177.922 175.800 -0.095 0.000 1.105 65 F CA 1.013 58.952 58.000 -0.102 0.000 1.239 65 F CB -0.019 38.909 39.000 -0.119 0.000 0.991 65 F HN -0.215 nan 8.300 nan 0.000 0.474 66 M N -0.025 119.310 119.600 -0.441 0.000 2.629 66 M HA -0.068 4.412 4.480 0.000 0.000 0.257 66 M C 1.444 177.545 176.300 -0.332 0.000 1.071 66 M CA 0.673 55.672 55.300 -0.502 0.000 1.077 66 M CB -0.791 31.655 32.600 -0.258 0.000 1.423 66 M HN 0.167 nan 8.290 nan 0.000 0.508 67 V N -0.499 119.270 119.914 -0.242 0.000 3.477 67 V HA 0.027 4.147 4.120 0.000 0.000 0.297 67 V C 1.754 177.764 176.094 -0.140 0.000 1.433 67 V CA 0.831 63.027 62.300 -0.173 0.000 1.052 67 V CB 0.234 31.980 31.823 -0.129 0.000 0.895 67 V HN 0.505 nan 8.190 nan 0.000 0.438 68 S N -0.586 115.028 115.700 -0.143 0.000 2.558 68 S HA 0.373 4.843 4.470 0.000 0.000 0.217 68 S C 0.805 175.356 174.600 -0.081 0.000 0.975 68 S CA 0.470 58.628 58.200 -0.069 0.000 0.912 68 S CB 0.532 63.744 63.200 0.020 0.000 0.776 68 S HN 0.582 nan 8.310 nan 0.000 0.526 69 G N 1.166 109.873 108.800 -0.156 0.000 2.649 69 G HA2 0.598 4.558 3.960 0.000 0.000 0.290 69 G HA3 0.598 4.558 3.960 0.000 0.000 0.290 69 G C -3.456 171.274 174.900 -0.283 0.000 1.426 69 G CA -1.490 43.513 45.100 -0.162 0.000 0.794 69 G HN 0.057 nan 8.290 nan 0.000 0.483 70 P HA 0.437 nan 4.420 nan 0.000 0.271 70 P C -0.590 176.326 177.300 -0.641 0.000 1.233 70 P CA -0.001 62.699 63.100 -0.667 0.000 0.789 70 P CB 1.444 32.600 31.700 -0.907 0.000 0.951 71 I N 0.164 120.481 120.570 -0.421 0.000 2.994 71 I HA 0.423 4.593 4.170 0.000 0.000 0.306 71 I C -0.236 175.962 176.117 0.134 0.000 1.195 71 I CA -1.062 60.193 61.300 -0.075 0.000 1.001 71 I CB 2.448 40.367 38.000 -0.135 0.000 1.244 71 I HN 0.170 nan 8.210 nan 0.000 0.437 72 I N 2.744 123.474 120.570 0.267 0.000 2.533 72 I HA 0.303 4.473 4.170 0.000 0.000 0.290 72 I C -0.553 175.654 176.117 0.150 0.000 1.056 72 I CA -0.418 61.070 61.300 0.312 0.000 1.057 72 I CB 2.355 40.592 38.000 0.394 0.000 1.240 72 I HN 0.531 nan 8.210 nan 0.000 0.423 73 S N 6.918 122.746 115.700 0.214 0.000 2.478 73 S HA 0.817 5.287 4.470 0.000 0.000 0.312 73 S C -0.799 174.025 174.600 0.374 0.000 1.094 73 S CA -0.643 57.636 58.200 0.131 0.000 1.081 73 S CB 1.351 64.582 63.200 0.051 0.000 1.007 73 S HN 0.450 nan 8.310 nan 0.000 0.475 74 I N 2.041 122.736 120.570 0.208 0.000 2.689 74 I HA 0.486 4.657 4.170 0.000 0.000 0.299 74 I C -1.048 174.989 176.117 -0.133 0.000 1.059 74 I CA -1.312 59.971 61.300 -0.028 0.000 1.055 74 I CB 2.467 40.288 38.000 -0.299 0.000 1.243 74 I HN 0.400 nan 8.210 nan 0.000 0.425 75 V N 5.413 125.101 119.914 -0.376 0.000 2.313 75 V HA 0.343 4.463 4.120 0.000 0.000 0.278 75 V C -0.773 175.162 176.094 -0.265 0.000 1.017 75 V CA -0.522 61.604 62.300 -0.291 0.000 0.823 75 V CB 0.544 32.098 31.823 -0.449 0.000 1.010 75 V HN 0.430 nan 8.190 nan 0.000 0.443 76 Y N 2.671 122.941 120.300 -0.049 0.000 2.335 76 Y HA 0.543 5.093 4.550 0.000 0.000 0.323 76 Y C 0.526 176.443 175.900 0.027 0.000 1.224 76 Y CA -0.279 57.817 58.100 -0.007 0.000 1.241 76 Y CB 1.465 39.906 38.460 -0.032 0.000 1.235 76 Y HN 0.607 nan 8.280 nan 0.000 0.492 77 E N 1.042 121.416 120.200 0.290 0.000 2.234 77 E HA 0.694 5.044 4.350 0.000 0.000 0.266 77 E C -0.802 175.996 176.600 0.330 0.000 0.877 77 E CA -0.584 55.951 56.400 0.224 0.000 0.758 77 E CB 1.640 31.410 29.700 0.116 0.000 1.170 77 E HN 0.843 nan 8.360 nan 0.000 0.415 78 G N 1.444 110.442 108.800 0.329 0.000 2.356 78 G HA2 0.172 4.133 3.960 0.000 0.000 0.294 78 G HA3 0.172 4.133 3.960 0.000 0.000 0.294 78 G C -1.063 173.985 174.900 0.246 0.000 1.423 78 G CA -0.793 44.477 45.100 0.283 0.000 0.806 78 G HN 0.374 nan 8.290 nan 0.000 0.527 79 T N 1.795 116.415 114.554 0.110 0.000 2.853 79 T HA 0.368 4.718 4.350 0.000 0.000 0.298 79 T C 0.162 174.976 174.700 0.192 0.000 0.978 79 T CA 1.111 63.270 62.100 0.098 0.000 1.152 79 T CB 0.461 69.338 68.868 0.015 0.000 0.914 79 T HN 0.643 nan 8.240 nan 0.000 0.539 80 D N 1.218 121.706 120.400 0.146 0.000 2.911 80 D HA -0.250 4.390 4.640 0.000 0.000 0.227 80 D C 1.353 177.752 176.300 0.164 0.000 1.164 80 D CA 0.935 55.013 54.000 0.130 0.000 0.782 80 D CB -1.321 39.545 40.800 0.110 0.000 1.094 80 D HN 0.698 nan 8.370 nan 0.000 0.425 81 A N 0.224 123.180 122.820 0.226 0.000 1.903 81 A HA -0.263 4.057 4.320 0.000 0.000 0.219 81 A C 2.390 179.861 177.584 -0.188 0.000 1.191 81 A CA 1.915 53.967 52.037 0.024 0.000 0.638 81 A CB -0.550 18.506 19.000 0.094 0.000 0.823 81 A HN 0.487 nan 8.150 nan 0.000 0.451 82 I N -0.754 119.777 120.570 -0.065 0.000 2.099 82 I HA -0.267 3.903 4.170 0.000 0.000 0.239 82 I C 2.919 178.987 176.117 -0.082 0.000 1.066 82 I CA 1.867 63.124 61.300 -0.071 0.000 1.324 82 I CB -0.454 37.536 38.000 -0.017 0.000 1.037 82 I HN 0.497 nan 8.210 nan 0.000 0.401 83 S N 0.649 116.326 115.700 -0.038 0.000 2.368 83 S HA -0.153 4.317 4.470 0.000 0.000 0.224 83 S C 2.133 176.707 174.600 -0.043 0.000 1.029 83 S CA 1.088 59.272 58.200 -0.027 0.000 0.988 83 S CB -0.056 63.147 63.200 0.005 0.000 0.838 83 S HN 0.206 nan 8.310 nan 0.000 0.462 84 K N 1.317 121.699 120.400 -0.031 0.000 2.026 84 K HA 0.040 4.360 4.320 0.000 0.000 0.208 84 K C 2.091 178.605 176.600 -0.144 0.000 1.048 84 K CA 1.454 57.736 56.287 -0.008 0.000 0.929 84 K CB -0.902 31.727 32.500 0.216 0.000 0.713 84 K HN 0.518 nan 8.250 nan 0.000 0.439 85 I N 0.575 120.931 120.570 -0.356 0.000 2.439 85 I HA -0.189 3.981 4.170 0.000 0.000 0.251 85 I C 2.504 178.490 176.117 -0.219 0.000 1.139 85 I CA 0.651 61.714 61.300 -0.395 0.000 1.438 85 I CB -0.185 37.468 38.000 -0.577 0.000 1.085 85 I HN 0.043 nan 8.210 nan 0.000 0.427 86 R N 1.635 122.036 120.500 -0.166 0.000 2.127 86 R HA -0.141 4.200 4.340 0.000 0.000 0.238 86 R C 2.204 178.459 176.300 -0.076 0.000 1.134 86 R CA 1.588 57.620 56.100 -0.112 0.000 0.975 86 R CB -0.318 29.935 30.300 -0.078 0.000 0.865 86 R HN 0.257 nan 8.270 nan 0.000 0.447 87 R N -0.511 119.950 120.500 -0.065 0.000 2.090 87 R HA 0.018 4.358 4.340 0.000 0.000 0.228 87 R C 2.310 178.586 176.300 -0.039 0.000 1.110 87 R CA 1.407 57.485 56.100 -0.036 0.000 0.973 87 R CB -0.384 29.905 30.300 -0.018 0.000 0.869 87 R HN 0.205 nan 8.270 nan 0.000 0.440 88 L N 0.844 122.030 121.223 -0.061 0.000 2.012 88 L HA -0.257 4.084 4.340 0.000 0.000 0.210 88 L C 2.901 179.740 176.870 -0.053 0.000 1.073 88 L CA 1.528 56.334 54.840 -0.055 0.000 0.748 88 L CB -0.540 41.469 42.059 -0.084 0.000 0.891 88 L HN 0.327 nan 8.230 nan 0.000 0.431 89 Q N 0.148 119.906 119.800 -0.070 0.000 2.077 89 Q HA -0.141 4.200 4.340 0.000 0.000 0.206 89 Q C 1.356 177.341 176.000 -0.025 0.000 0.989 89 Q CA 1.430 57.203 55.803 -0.050 0.000 0.853 89 Q CB -0.198 28.501 28.738 -0.065 0.000 0.907 89 Q HN 0.514 nan 8.270 nan 0.000 0.418 90 G N 1.045 109.831 108.800 -0.023 0.000 2.581 90 G HA2 -0.389 3.571 3.960 0.000 0.000 0.291 90 G HA3 -0.389 3.571 3.960 0.000 0.000 0.291 90 G C -0.358 174.544 174.900 0.003 0.000 1.277 90 G CA 0.325 45.420 45.100 -0.008 0.000 0.959 90 G HN 0.825 nan 8.290 nan 0.000 0.554 91 N N -1.472 117.232 118.700 0.006 0.000 2.455 91 N HA 0.567 5.307 4.740 0.000 0.000 0.278 91 N C 1.138 176.651 175.510 0.006 0.000 1.291 91 N CA -0.353 52.704 53.050 0.011 0.000 0.780 91 N CB 0.993 39.489 38.487 0.015 0.000 1.520 91 N HN 1.298 nan 8.380 nan 0.000 0.486 92 I N -2.488 118.085 120.570 0.004 0.000 3.083 92 I HA 0.041 4.211 4.170 0.000 0.000 0.273 92 I C 0.138 176.254 176.117 -0.002 0.000 1.297 92 I CA 1.059 62.358 61.300 -0.001 0.000 1.452 92 I CB -0.298 37.698 38.000 -0.007 0.000 1.078 92 I HN 0.410 nan 8.210 nan 0.000 0.484 93 L N 0.858 122.082 121.223 0.002 0.000 2.667 93 L HA 0.239 4.580 4.340 0.000 0.000 0.232 93 L C -0.029 176.843 176.870 0.002 0.000 1.138 93 L CA 0.162 55.003 54.840 0.002 0.000 0.921 93 L CB 0.201 42.263 42.059 0.004 0.000 1.180 93 L HN 0.165 nan 8.230 nan 0.000 0.487 94 T N 1.731 116.286 114.554 0.002 0.000 3.064 94 T HA 0.281 4.631 4.350 0.000 0.000 0.367 94 T C -2.523 172.177 174.700 -0.001 0.000 1.202 94 T CA -1.220 60.881 62.100 0.001 0.000 1.133 94 T CB 1.202 70.071 68.868 0.002 0.000 1.074 94 T HN -0.123 nan 8.240 nan 0.000 0.519 95 P HA 0.271 nan 4.420 nan 0.000 0.267 95 P C 1.002 178.300 177.300 -0.002 0.000 1.200 95 P CA 0.670 63.769 63.100 -0.002 0.000 0.772 95 P CB 0.841 32.540 31.700 -0.002 0.000 0.855 96 G N 0.986 109.784 108.800 -0.003 0.000 2.284 96 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 96 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 96 G C 0.355 175.252 174.900 -0.005 0.000 1.009 96 G CA 0.330 45.428 45.100 -0.003 0.000 0.625 96 G HN 0.911 nan 8.290 nan 0.000 0.501 97 T N -0.901 113.650 114.554 -0.006 0.000 2.897 97 T HA 0.740 5.090 4.350 0.000 0.000 0.278 97 T C 1.754 176.448 174.700 -0.010 0.000 0.981 97 T CA -0.122 61.972 62.100 -0.010 0.000 0.973 97 T CB 1.506 70.368 68.868 -0.009 0.000 1.092 97 T HN 0.237 nan 8.240 nan 0.000 0.543 98 I N 0.388 120.949 120.570 -0.015 0.000 2.142 98 I HA -0.142 4.028 4.170 0.000 0.000 0.240 98 I C 3.093 179.207 176.117 -0.005 0.000 1.078 98 I CA 1.345 62.637 61.300 -0.013 0.000 1.343 98 I CB -0.379 37.610 38.000 -0.019 0.000 1.046 98 I HN 0.651 nan 8.210 nan 0.000 0.405 99 R N 0.681 121.180 120.500 -0.001 0.000 2.115 99 R HA -0.068 4.273 4.340 0.000 0.000 0.230 99 R C 2.402 178.702 176.300 -0.000 0.000 1.111 99 R CA 1.221 57.323 56.100 0.004 0.000 0.976 99 R CB -0.585 29.721 30.300 0.009 0.000 0.870 99 R HN 0.461 nan 8.270 nan 0.000 0.445 100 G N 1.013 109.812 108.800 -0.002 0.000 2.408 100 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 100 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 100 G C 0.885 175.783 174.900 -0.004 0.000 1.150 100 G CA 0.803 45.902 45.100 -0.003 0.000 0.776 100 G HN 0.220 nan 8.290 nan 0.000 0.542 101 D N -0.219 120.178 120.400 -0.004 0.000 2.327 101 D HA 0.115 4.755 4.640 0.000 0.000 0.205 101 D C 2.150 178.447 176.300 -0.004 0.000 0.989 101 D CA 0.363 54.360 54.000 -0.005 0.000 0.873 101 D CB 0.503 41.300 40.800 -0.005 0.000 0.955 101 D HN 0.363 nan 8.370 nan 0.000 0.515 102 L N -0.562 120.659 121.223 -0.003 0.000 2.878 102 L HA 0.401 4.742 4.340 0.000 0.000 0.253 102 L C 0.713 177.583 176.870 -0.000 0.000 1.135 102 L CA -0.151 54.688 54.840 -0.002 0.000 0.943 102 L CB 0.682 42.741 42.059 -0.001 0.000 1.307 102 L HN -0.193 nan 8.230 nan 0.000 0.545 103 A N 0.225 123.044 122.820 -0.002 0.000 2.330 103 A HA 0.668 4.988 4.320 0.000 0.000 0.329 103 A C -0.160 177.415 177.584 -0.015 0.000 1.135 103 A CA -0.233 51.801 52.037 -0.006 0.000 0.817 103 A CB 1.150 20.150 19.000 0.001 0.000 1.269 103 A HN 0.100 nan 8.150 nan 0.000 0.469 104 N N -0.355 118.328 118.700 -0.028 0.000 2.381 104 N HA 0.178 4.918 4.740 0.000 0.000 0.257 104 N C -1.574 173.903 175.510 -0.055 0.000 1.409 104 N CA 0.024 53.054 53.050 -0.034 0.000 0.836 104 N CB 0.540 39.009 38.487 -0.030 0.000 1.384 104 N HN 0.718 nan 8.380 nan 0.000 0.490 105 D N -0.366 119.992 120.400 -0.069 0.000 2.859 105 D HA 0.194 4.834 4.640 0.000 0.000 0.223 105 D C 1.214 177.451 176.300 -0.105 0.000 1.218 105 D CA -0.642 53.293 54.000 -0.108 0.000 0.850 105 D CB 1.124 41.829 40.800 -0.158 0.000 1.656 105 D HN -0.007 nan 8.370 nan 0.000 0.484 106 I N 0.625 121.125 120.570 -0.117 0.000 3.291 106 I HA 0.130 4.301 4.170 0.000 0.000 0.279 106 I C 0.968 177.011 176.117 -0.124 0.000 1.294 106 I CA 0.707 61.951 61.300 -0.092 0.000 1.428 106 I CB -0.690 37.266 38.000 -0.073 0.000 1.070 106 I HN 0.326 nan 8.210 nan 0.000 0.478 107 R N 1.514 121.886 120.500 -0.212 0.000 2.102 107 R HA 0.226 4.566 4.340 0.000 0.000 0.208 107 R C 0.397 176.517 176.300 -0.301 0.000 1.131 107 R CA 0.152 56.088 56.100 -0.273 0.000 1.054 107 R CB 0.021 30.072 30.300 -0.415 0.000 0.954 107 R HN 0.396 nan 8.270 nan 0.000 0.465 108 E N 2.874 122.816 120.200 -0.431 0.000 1.856 108 E HA 0.021 4.371 4.350 0.000 0.000 0.263 108 E C -0.607 175.956 176.600 -0.061 0.000 1.137 108 E CA -0.191 55.988 56.400 -0.367 0.000 1.007 108 E CB 0.173 29.606 29.700 -0.445 0.000 1.117 108 E HN 0.336 nan 8.360 nan 0.000 0.438 109 N N 2.948 121.680 118.700 0.054 0.000 2.273 109 N HA 0.096 4.836 4.740 0.000 0.000 0.231 109 N C 0.724 176.290 175.510 0.095 0.000 1.134 109 N CA -0.288 52.796 53.050 0.057 0.000 0.856 109 N CB 0.035 38.553 38.487 0.052 0.000 1.068 109 N HN 0.391 nan 8.380 nan 0.000 0.510 110 L N -2.009 119.297 121.223 0.138 0.000 5.339 110 L HA -0.321 4.019 4.340 0.000 0.000 0.414 110 L C 0.287 177.224 176.870 0.113 0.000 0.847 110 L CA 1.774 56.688 54.840 0.125 0.000 1.836 110 L CB -1.075 41.025 42.059 0.069 0.000 1.169 110 L HN 0.501 nan 8.230 nan 0.000 0.616 111 I N -1.868 118.765 120.570 0.105 0.000 2.913 111 I HA 0.477 4.647 4.170 0.000 0.000 0.302 111 I C -0.957 175.238 176.117 0.131 0.000 1.246 111 I CA -0.738 60.619 61.300 0.096 0.000 1.010 111 I CB 2.192 40.218 38.000 0.045 0.000 1.259 111 I HN 0.156 nan 8.210 nan 0.000 0.434 112 H N 5.852 124.950 119.070 0.048 0.000 2.538 112 H HA 0.873 5.429 4.556 0.000 0.000 0.353 112 H C -1.624 173.733 175.328 0.048 0.000 1.109 112 H CA -0.224 55.865 56.048 0.069 0.000 1.192 112 H CB 1.969 31.785 29.762 0.090 0.000 1.555 112 H HN 0.740 nan 8.280 nan 0.000 0.518 113 A N 3.289 125.578 122.820 -0.884 0.000 2.449 113 A HA 0.525 4.845 4.320 0.000 0.000 0.302 113 A C -0.603 176.557 177.584 -0.706 0.000 1.048 113 A CA -0.763 50.908 52.037 -0.609 0.000 0.708 113 A CB 1.291 20.121 19.000 -0.283 0.000 1.274 113 A HN 0.763 nan 8.150 nan 0.000 0.410 114 S N 0.972 116.483 115.700 -0.315 0.000 2.558 114 S HA 0.132 4.602 4.470 0.000 0.000 0.291 114 S C 0.614 175.182 174.600 -0.054 0.000 1.306 114 S CA 0.809 58.977 58.200 -0.052 0.000 1.056 114 S CB 0.443 63.670 63.200 0.044 0.000 0.836 114 S HN 0.802 nan 8.310 nan 0.000 0.504 115 D N -0.436 119.979 120.400 0.025 0.000 2.369 115 D HA 0.142 4.783 4.640 0.000 0.000 0.211 115 D C 0.405 176.720 176.300 0.025 0.000 1.077 115 D CA -0.079 53.935 54.000 0.023 0.000 0.842 115 D CB 0.063 40.900 40.800 0.062 0.000 0.947 115 D HN 0.414 nan 8.370 nan 0.000 0.509 116 S N -1.674 114.043 115.700 0.029 0.000 2.615 116 S HA 0.261 4.731 4.470 0.000 0.000 0.268 116 S C 0.342 174.959 174.600 0.029 0.000 1.146 116 S CA -0.855 57.360 58.200 0.026 0.000 0.818 116 S CB 1.149 64.366 63.200 0.029 0.000 1.111 116 S HN -0.124 nan 8.310 nan 0.000 0.465 117 E N 0.855 121.071 120.200 0.026 0.000 2.051 117 E HA -0.160 4.190 4.350 0.000 0.000 0.192 117 E C 0.892 177.512 176.600 0.033 0.000 0.991 117 E CA 1.748 58.166 56.400 0.029 0.000 0.799 117 E CB -0.240 29.476 29.700 0.026 0.000 0.748 117 E HN 0.634 nan 8.360 nan 0.000 0.449 118 D N 0.433 120.850 120.400 0.028 0.000 2.097 118 D HA -0.147 4.494 4.640 0.000 0.000 0.195 118 D C 2.095 178.413 176.300 0.030 0.000 0.989 118 D CA 1.140 55.155 54.000 0.026 0.000 0.827 118 D CB -0.324 40.487 40.800 0.018 0.000 0.966 118 D HN 0.030 nan 8.370 nan 0.000 0.456 119 S N 0.316 116.036 115.700 0.033 0.000 2.382 119 S HA -0.133 4.337 4.470 0.000 0.000 0.228 119 S C 2.018 176.655 174.600 0.061 0.000 1.027 119 S CA 1.437 59.659 58.200 0.037 0.000 0.991 119 S CB -0.037 63.194 63.200 0.053 0.000 0.823 119 S HN 0.266 nan 8.310 nan 0.000 0.469 120 A N 1.234 124.094 122.820 0.067 0.000 1.872 120 A HA 0.029 4.349 4.320 0.000 0.000 0.214 120 A C 2.460 180.102 177.584 0.098 0.000 1.187 120 A CA 1.738 53.828 52.037 0.088 0.000 0.614 120 A CB -1.213 17.826 19.000 0.064 0.000 0.826 120 A HN 0.925 nan 8.150 nan 0.000 0.442 121 V N -1.688 118.269 119.914 0.072 0.000 2.343 121 V HA -0.222 3.898 4.120 0.000 0.000 0.247 121 V C 2.036 178.177 176.094 0.079 0.000 1.051 121 V CA 2.572 64.915 62.300 0.072 0.000 1.036 121 V CB -0.848 31.005 31.823 0.050 0.000 0.654 121 V HN 0.524 nan 8.190 nan 0.000 0.451 122 D N 0.353 120.788 120.400 0.059 0.000 2.097 122 D HA -0.195 4.445 4.640 0.000 0.000 0.197 122 D C 2.224 178.568 176.300 0.073 0.000 0.984 122 D CA 1.925 55.951 54.000 0.042 0.000 0.826 122 D CB -0.014 40.790 40.800 0.007 0.000 0.973 122 D HN 0.685 nan 8.370 nan 0.000 0.460 123 E N 0.000 120.263 120.200 0.104 0.000 2.110 123 E HA -0.130 4.220 4.350 0.000 0.000 0.193 123 E C 2.384 179.217 176.600 0.388 0.000 0.988 123 E CA 0.560 57.094 56.400 0.224 0.000 0.804 123 E CB 0.052 29.897 29.700 0.241 0.000 0.745 123 E HN 0.381 nan 8.360 nan 0.000 0.458 124 I N 0.786 121.541 120.570 0.308 0.000 2.394 124 I HA -0.232 3.938 4.170 0.000 0.000 0.251 124 I C 2.554 178.881 176.117 0.350 0.000 1.136 124 I CA 1.058 62.585 61.300 0.379 0.000 1.425 124 I CB -0.229 37.911 38.000 0.234 0.000 1.079 124 I HN 0.135 nan 8.210 nan 0.000 0.425 125 S N 0.819 116.644 115.700 0.207 0.000 2.453 125 S HA -0.038 4.432 4.470 0.000 0.000 0.231 125 S C 1.906 176.557 174.600 0.086 0.000 1.005 125 S CA 0.499 58.783 58.200 0.140 0.000 0.949 125 S CB -0.450 62.797 63.200 0.078 0.000 0.774 125 S HN 0.385 nan 8.310 nan 0.000 0.510 126 I N -0.386 120.218 120.570 0.056 0.000 2.162 126 I HA -0.068 4.102 4.170 0.000 0.000 0.238 126 I C 2.191 178.133 176.117 -0.292 0.000 1.076 126 I CA 1.391 62.593 61.300 -0.163 0.000 1.353 126 I CB -0.391 37.451 38.000 -0.264 0.000 1.063 126 I HN 0.372 nan 8.210 nan 0.000 0.408 127 W N -0.191 121.087 121.300 -0.035 0.000 2.658 127 W HA 0.035 4.695 4.660 0.000 0.000 0.263 127 W C 0.543 176.801 176.519 -0.435 0.000 1.274 127 W CA 0.011 57.215 57.345 -0.236 0.000 1.343 127 W CB -0.100 29.177 29.460 -0.304 0.000 1.106 127 W HN -0.089 nan 8.180 nan 0.000 0.615 128 F N 1.479 121.622 119.950 0.321 0.000 2.584 128 F HA 0.331 4.859 4.527 0.000 0.000 0.328 128 F C -1.750 174.129 175.800 0.132 0.000 1.407 128 F CA -2.515 55.617 58.000 0.221 0.000 1.145 128 F CB -0.492 38.625 39.000 0.195 0.000 1.440 128 F HN -0.351 nan 8.300 nan 0.000 0.580 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.170 63.100 0.118 0.000 0.800 129 P CB 0.000 31.732 31.700 0.054 0.000 0.726