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 3lfh_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKEKFVLIIT HGDFGKGLLS GAEVIIGKQE NVHTVGLNLG DNIEVVRKEV DATA SEQUENCE EKIIKEKLQE DKEIIIVVDL FGGSPFNIAL SMMKEYDVKV ITGINMPMLV DATA SEQUENCE ELLTSINVYD TTELLENISK IGKDGIKVIE KSSLKMLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 2.022 122.437 120.400 0.025 0.000 2.276 2 K HA 0.140 4.460 4.320 -0.000 0.000 0.259 2 K C -0.208 176.412 176.600 0.034 0.000 1.001 2 K CA -0.218 56.085 56.287 0.027 0.000 0.927 2 K CB 0.562 33.080 32.500 0.031 0.000 0.969 2 K HN 0.580 nan 8.250 nan 0.000 0.490 3 E N 1.648 121.869 120.200 0.035 0.000 2.404 3 E HA -0.008 4.342 4.350 -0.000 0.000 0.261 3 E C -0.808 175.832 176.600 0.067 0.000 1.074 3 E CA -0.010 56.418 56.400 0.046 0.000 0.917 3 E CB 0.658 30.384 29.700 0.044 0.000 0.965 3 E HN 0.233 nan 8.360 nan 0.000 0.433 4 K N 2.642 123.090 120.400 0.079 0.000 2.208 4 K HA 0.394 4.714 4.320 -0.000 0.000 0.247 4 K C -1.116 175.580 176.600 0.160 0.000 0.953 4 K CA -0.786 55.561 56.287 0.099 0.000 0.837 4 K CB 1.419 33.958 32.500 0.065 0.000 1.131 4 K HN 0.366 nan 8.250 nan 0.000 0.431 5 F N 1.411 121.364 119.950 0.005 0.000 2.529 5 F HA 0.357 4.884 4.527 -0.000 0.000 0.320 5 F C -1.210 174.593 175.800 0.005 0.000 1.118 5 F CA -0.845 57.156 58.000 0.002 0.000 0.915 5 F CB 1.412 40.408 39.000 -0.008 0.000 1.161 5 F HN 0.120 nan 8.300 nan 0.000 0.445 6 V N 7.183 126.657 119.914 -0.734 0.000 2.357 6 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 6 V C -0.877 174.814 176.094 -0.671 0.000 1.018 6 V CA -0.713 61.292 62.300 -0.493 0.000 0.841 6 V CB 1.286 32.930 31.823 -0.297 0.000 0.991 6 V HN 0.638 nan 8.190 nan 0.000 0.437 7 L N 7.159 128.201 121.223 -0.302 0.000 2.280 7 L HA 0.618 4.958 4.340 -0.000 0.000 0.287 7 L C -0.426 176.385 176.870 -0.097 0.000 1.023 7 L CA 0.166 54.934 54.840 -0.120 0.000 0.819 7 L CB 1.026 43.152 42.059 0.112 0.000 1.212 7 L HN 0.525 nan 8.230 nan 0.000 0.420 8 I N 6.622 127.115 120.570 -0.128 0.000 2.321 8 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 8 I C -0.524 175.525 176.117 -0.113 0.000 0.998 8 I CA -0.271 60.949 61.300 -0.134 0.000 1.227 8 I CB 1.024 38.907 38.000 -0.195 0.000 1.368 8 I HN 0.482 nan 8.210 nan 0.000 0.466 9 I N 6.169 126.694 120.570 -0.075 0.000 2.447 9 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 9 I C -0.020 176.073 176.117 -0.041 0.000 1.023 9 I CA -0.260 61.004 61.300 -0.060 0.000 1.083 9 I CB 2.008 39.984 38.000 -0.040 0.000 1.245 9 I HN 0.610 nan 8.210 nan 0.000 0.434 10 T N 0.283 114.811 114.554 -0.043 0.000 2.787 10 T HA 0.479 4.829 4.350 -0.000 0.000 0.297 10 T C -0.653 174.044 174.700 -0.005 0.000 1.221 10 T CA -0.955 61.172 62.100 0.045 0.000 1.006 10 T CB 1.250 70.208 68.868 0.151 0.000 1.328 10 T HN 0.437 nan 8.240 nan 0.000 0.509 11 H N 0.078 119.236 119.070 0.147 0.000 2.683 11 H HA 0.539 5.095 4.556 -0.000 0.000 0.339 11 H C 1.524 176.919 175.328 0.111 0.000 1.081 11 H CA 1.399 57.508 56.048 0.101 0.000 1.432 11 H CB 0.353 30.161 29.762 0.078 0.000 1.462 11 H HN 1.231 nan 8.280 nan 0.000 0.557 12 G N 2.839 111.744 108.800 0.176 0.000 2.594 12 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.297 12 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.297 12 G C 0.497 175.460 174.900 0.105 0.000 1.273 12 G CA 0.513 45.686 45.100 0.122 0.000 0.974 12 G HN 0.702 nan 8.290 nan 0.000 0.552 13 D N 0.338 120.800 120.400 0.104 0.000 2.319 13 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 13 D C 1.692 178.071 176.300 0.133 0.000 1.094 13 D CA 0.205 54.253 54.000 0.080 0.000 0.856 13 D CB -0.077 40.759 40.800 0.060 0.000 0.915 13 D HN 0.284 nan 8.370 nan 0.000 0.517 14 F N 1.918 121.877 119.950 0.016 0.000 2.069 14 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 14 F C 2.156 177.954 175.800 -0.002 0.000 1.113 14 F CA 1.827 59.836 58.000 0.015 0.000 1.214 14 F CB -0.707 38.315 39.000 0.037 0.000 0.978 14 F HN 0.017 nan 8.300 nan 0.000 0.474 15 G N 0.066 108.678 108.800 -0.313 0.000 2.418 15 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 15 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 15 G C 1.812 176.554 174.900 -0.263 0.000 1.158 15 G CA 0.817 45.652 45.100 -0.441 0.000 0.771 15 G HN 0.433 nan 8.290 nan 0.000 0.545 16 K N 0.275 120.586 120.400 -0.148 0.000 2.032 16 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 16 K C 2.602 179.159 176.600 -0.072 0.000 1.048 16 K CA 1.580 57.807 56.287 -0.100 0.000 0.927 16 K CB -0.605 31.861 32.500 -0.057 0.000 0.712 16 K HN 0.236 nan 8.250 nan 0.000 0.441 17 G N 1.258 110.038 108.800 -0.034 0.000 2.403 17 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 17 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 17 G C 1.403 176.298 174.900 -0.009 0.000 1.154 17 G CA 0.598 45.703 45.100 0.008 0.000 0.784 17 G HN 0.304 nan 8.290 nan 0.000 0.538 18 L N 0.251 121.428 121.223 -0.077 0.000 2.017 18 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 18 L C 2.502 179.311 176.870 -0.101 0.000 1.073 18 L CA 1.612 56.388 54.840 -0.107 0.000 0.745 18 L CB -0.537 41.308 42.059 -0.357 0.000 0.894 18 L HN 0.191 nan 8.230 nan 0.000 0.432 19 L N -1.179 119.965 121.223 -0.132 0.000 2.027 19 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 19 L C 2.651 179.485 176.870 -0.059 0.000 1.074 19 L CA 2.103 56.882 54.840 -0.101 0.000 0.745 19 L CB -1.115 40.874 42.059 -0.117 0.000 0.898 19 L HN 0.421 nan 8.230 nan 0.000 0.433 20 S N -0.472 115.199 115.700 -0.048 0.000 2.359 20 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 20 S C 2.021 176.613 174.600 -0.014 0.000 1.039 20 S CA 1.583 59.768 58.200 -0.025 0.000 1.042 20 S CB -1.001 62.189 63.200 -0.017 0.000 0.915 20 S HN 0.705 nan 8.310 nan 0.000 0.439 21 G N 0.582 109.376 108.800 -0.009 0.000 2.418 21 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 21 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 21 G C 1.684 176.582 174.900 -0.003 0.000 1.158 21 G CA 1.007 46.108 45.100 0.002 0.000 0.771 21 G HN 0.695 nan 8.290 nan 0.000 0.545 22 A N 0.993 123.806 122.820 -0.013 0.000 1.908 22 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 22 A C 2.145 179.721 177.584 -0.012 0.000 1.181 22 A CA 1.971 53.999 52.037 -0.014 0.000 0.627 22 A CB -0.417 18.566 19.000 -0.029 0.000 0.818 22 A HN 0.475 nan 8.150 nan 0.000 0.445 23 E N -0.402 119.789 120.200 -0.016 0.000 2.268 23 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 23 E C 1.769 178.366 176.600 -0.005 0.000 0.995 23 E CA 0.769 57.162 56.400 -0.011 0.000 0.836 23 E CB -0.197 29.494 29.700 -0.014 0.000 0.763 23 E HN 0.410 nan 8.360 nan 0.000 0.491 24 V N 1.187 121.099 119.914 -0.003 0.000 2.469 24 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 24 V C 1.998 178.093 176.094 0.001 0.000 1.064 24 V CA 1.561 63.861 62.300 0.000 0.000 1.066 24 V CB -0.311 31.514 31.823 0.003 0.000 0.667 24 V HN 0.287 nan 8.190 nan 0.000 0.461 25 I N -0.184 120.386 120.570 0.001 0.000 2.385 25 I HA -0.018 4.152 4.170 -0.000 0.000 0.244 25 I C 1.898 178.016 176.117 0.002 0.000 1.089 25 I CA 1.454 62.755 61.300 0.002 0.000 1.410 25 I CB -0.073 37.929 38.000 0.003 0.000 1.117 25 I HN 0.288 nan 8.210 nan 0.000 0.429 26 I N -1.158 119.412 120.570 -0.000 0.000 3.976 26 I HA 0.522 4.692 4.170 -0.000 0.000 0.337 26 I C 0.759 176.875 176.117 -0.001 0.000 1.359 26 I CA -0.232 61.068 61.300 0.000 0.000 1.098 26 I CB -0.295 37.705 38.000 -0.001 0.000 1.027 26 I HN 0.212 nan 8.210 nan 0.000 0.394 27 G N 2.439 111.238 108.800 -0.001 0.000 2.814 27 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.677 27 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.677 27 G C -0.531 174.367 174.900 -0.003 0.000 1.429 27 G CA -0.326 44.773 45.100 -0.001 0.000 0.868 27 G HN 0.554 nan 8.290 nan 0.000 0.553 28 K N 0.757 121.156 120.400 -0.001 0.000 2.484 28 K HA 0.326 4.646 4.320 -0.000 0.000 0.280 28 K C 0.488 177.087 176.600 -0.001 0.000 1.013 28 K CA 0.518 56.804 56.287 -0.001 0.000 1.029 28 K CB 0.401 32.903 32.500 0.003 0.000 0.902 28 K HN 0.502 nan 8.250 nan 0.000 0.481 29 Q N 2.047 121.843 119.800 -0.006 0.000 2.274 29 Q HA 0.337 4.677 4.340 -0.000 0.000 0.260 29 Q C -0.131 175.871 176.000 0.002 0.000 0.974 29 Q CA -0.434 55.365 55.803 -0.008 0.000 0.876 29 Q CB 1.670 30.393 28.738 -0.025 0.000 1.297 29 Q HN 0.777 nan 8.270 nan 0.000 0.446 30 E N 0.844 121.051 120.200 0.012 0.000 2.267 30 E HA 0.329 4.679 4.350 -0.000 0.000 0.258 30 E C 0.162 176.784 176.600 0.036 0.000 1.074 30 E CA -0.633 55.787 56.400 0.034 0.000 0.915 30 E CB 0.185 29.909 29.700 0.041 0.000 1.186 30 E HN 0.653 nan 8.360 nan 0.000 0.439 31 N N -1.641 117.121 118.700 0.102 0.000 2.721 31 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 31 N C -0.739 174.656 175.510 -0.191 0.000 1.072 31 N CA 1.113 54.260 53.050 0.162 0.000 0.710 31 N CB -1.658 36.936 38.487 0.178 0.000 0.993 31 N HN 0.486 nan 8.380 nan 0.000 0.547 32 V N -0.124 119.687 119.914 -0.172 0.000 2.709 32 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 32 V C -0.145 175.876 176.094 -0.122 0.000 1.062 32 V CA -0.780 61.330 62.300 -0.317 0.000 0.901 32 V CB 2.548 34.263 31.823 -0.181 0.000 1.003 32 V HN 0.395 nan 8.190 nan 0.000 0.425 33 H N 1.638 120.534 119.070 -0.290 0.000 2.894 33 H HA 0.738 5.294 4.556 -0.000 0.000 0.367 33 H C -0.449 174.831 175.328 -0.081 0.000 1.144 33 H CA 0.013 56.025 56.048 -0.061 0.000 1.180 33 H CB 2.167 32.038 29.762 0.182 0.000 1.758 33 H HN 0.835 nan 8.280 nan 0.000 0.541 34 T N 1.675 115.839 114.554 -0.650 0.000 2.885 34 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 34 T C -1.075 173.314 174.700 -0.519 0.000 1.019 34 T CA -0.777 61.052 62.100 -0.451 0.000 1.010 34 T CB 1.303 69.999 68.868 -0.288 0.000 1.022 34 T HN 0.313 nan 8.240 nan 0.000 0.466 35 V N 1.771 121.534 119.914 -0.252 0.000 2.577 35 V HA 0.785 4.905 4.120 -0.000 0.000 0.303 35 V C 0.505 176.545 176.094 -0.091 0.000 1.042 35 V CA -0.695 61.523 62.300 -0.135 0.000 0.872 35 V CB 1.831 33.628 31.823 -0.044 0.000 0.998 35 V HN 1.308 nan 8.190 nan 0.000 0.423 36 G N 3.762 112.525 108.800 -0.061 0.000 2.452 36 G HA2 0.695 4.655 3.960 -0.000 0.000 0.324 36 G HA3 0.695 4.655 3.960 -0.000 0.000 0.324 36 G C -1.507 173.381 174.900 -0.019 0.000 1.214 36 G CA -0.622 44.460 45.100 -0.031 0.000 0.947 36 G HN 0.463 nan 8.290 nan 0.000 0.478 37 L N 2.584 123.793 121.223 -0.023 0.000 2.265 37 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 37 L C 0.193 177.087 176.870 0.040 0.000 1.033 37 L CA -0.593 54.237 54.840 -0.017 0.000 0.814 37 L CB 1.139 43.147 42.059 -0.085 0.000 1.203 37 L HN 0.428 nan 8.230 nan 0.000 0.423 38 N N 2.629 121.353 118.700 0.040 0.000 2.459 38 N HA 0.500 5.240 4.740 -0.000 0.000 0.288 38 N C -0.562 174.979 175.510 0.052 0.000 1.186 38 N CA -0.780 52.303 53.050 0.054 0.000 0.917 38 N CB 1.909 40.419 38.487 0.039 0.000 1.219 38 N HN 0.358 nan 8.380 nan 0.000 0.525 39 L N 0.808 122.061 121.223 0.051 0.000 2.525 39 L HA 0.018 4.358 4.340 -0.000 0.000 0.278 39 L C 1.627 178.515 176.870 0.031 0.000 1.218 39 L CA 0.639 55.504 54.840 0.041 0.000 0.878 39 L CB -0.106 41.973 42.059 0.033 0.000 1.127 39 L HN 0.954 nan 8.230 nan 0.000 0.492 40 G N 1.721 110.538 108.800 0.028 0.000 2.241 40 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 40 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 40 G C 0.156 175.068 174.900 0.019 0.000 0.998 40 G CA -0.119 44.993 45.100 0.021 0.000 0.621 40 G HN 0.624 nan 8.290 nan 0.000 0.519 41 D N 0.945 121.358 120.400 0.022 0.000 2.443 41 D HA 0.266 4.906 4.640 -0.000 0.000 0.239 41 D C 0.608 176.916 176.300 0.014 0.000 1.136 41 D CA -0.080 53.930 54.000 0.017 0.000 0.879 41 D CB 0.442 41.251 40.800 0.015 0.000 1.195 41 D HN 0.262 nan 8.370 nan 0.000 0.443 42 N N 3.146 121.853 118.700 0.011 0.000 2.399 42 N HA -0.034 4.706 4.740 -0.000 0.000 0.259 42 N C 0.923 176.437 175.510 0.006 0.000 1.160 42 N CA -0.363 52.693 53.050 0.009 0.000 0.946 42 N CB 0.292 38.783 38.487 0.008 0.000 1.156 42 N HN 0.243 nan 8.380 nan 0.000 0.489 43 I N 1.958 122.532 120.570 0.006 0.000 2.361 43 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 43 I C 1.947 178.063 176.117 -0.002 0.000 1.133 43 I CA 0.893 62.194 61.300 0.001 0.000 1.413 43 I CB -0.635 37.367 38.000 0.004 0.000 1.073 43 I HN 0.578 nan 8.210 nan 0.000 0.424 44 E N 0.754 120.954 120.200 0.001 0.000 2.107 44 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 44 E C 2.463 179.063 176.600 0.000 0.000 0.982 44 E CA 0.723 57.124 56.400 0.001 0.000 0.809 44 E CB 0.019 29.720 29.700 0.003 0.000 0.756 44 E HN 0.267 nan 8.360 nan 0.000 0.459 45 V N 0.680 120.595 119.914 0.002 0.000 2.343 45 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 45 V C 2.540 178.634 176.094 0.001 0.000 1.051 45 V CA 1.281 63.582 62.300 0.002 0.000 1.036 45 V CB -0.398 31.428 31.823 0.004 0.000 0.654 45 V HN 0.075 nan 8.190 nan 0.000 0.451 46 V N -0.199 119.714 119.914 -0.001 0.000 2.295 46 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 46 V C 2.528 178.617 176.094 -0.007 0.000 1.049 46 V CA 2.309 64.608 62.300 -0.002 0.000 1.024 46 V CB -0.824 30.994 31.823 -0.008 0.000 0.648 46 V HN 0.463 nan 8.190 nan 0.000 0.447 47 R N 0.392 120.886 120.500 -0.011 0.000 2.103 47 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 47 R C 2.579 178.871 176.300 -0.015 0.000 1.142 47 R CA 2.116 58.207 56.100 -0.015 0.000 0.960 47 R CB -0.152 30.141 30.300 -0.012 0.000 0.858 47 R HN 0.421 nan 8.270 nan 0.000 0.439 48 K N -0.468 119.927 120.400 -0.009 0.000 2.097 48 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 48 K C 2.448 179.037 176.600 -0.019 0.000 1.050 48 K CA 1.603 57.884 56.287 -0.010 0.000 0.938 48 K CB -0.676 31.822 32.500 -0.003 0.000 0.718 48 K HN 0.677 nan 8.250 nan 0.000 0.442 49 E N 0.524 120.717 120.200 -0.011 0.000 2.077 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 49 E C 2.160 178.750 176.600 -0.016 0.000 0.989 49 E CA 1.762 58.157 56.400 -0.009 0.000 0.800 49 E CB -1.058 28.650 29.700 0.013 0.000 0.746 49 E HN 0.262 nan 8.360 nan 0.000 0.452 50 V N 1.202 121.108 119.914 -0.013 0.000 2.295 50 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 50 V C 2.631 178.674 176.094 -0.085 0.000 1.049 50 V CA 2.287 64.575 62.300 -0.020 0.000 1.024 50 V CB -0.347 31.466 31.823 -0.018 0.000 0.648 50 V HN 0.737 nan 8.190 nan 0.000 0.447 51 E N 0.601 120.741 120.200 -0.100 0.000 2.118 51 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 51 E C 2.342 178.826 176.600 -0.194 0.000 0.992 51 E CA 1.851 58.142 56.400 -0.181 0.000 0.804 51 E CB -0.132 29.517 29.700 -0.084 0.000 0.741 51 E HN 0.631 nan 8.360 nan 0.000 0.458 52 K N 0.979 121.309 120.400 -0.116 0.000 2.026 52 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 52 K C 1.947 178.457 176.600 -0.150 0.000 1.048 52 K CA 1.600 57.821 56.287 -0.109 0.000 0.929 52 K CB -1.049 31.407 32.500 -0.075 0.000 0.713 52 K HN 0.234 nan 8.250 nan 0.000 0.439 53 I N 0.386 120.866 120.570 -0.150 0.000 2.163 53 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 53 I C 2.586 178.553 176.117 -0.250 0.000 1.085 53 I CA 1.548 62.728 61.300 -0.200 0.000 1.347 53 I CB -0.280 37.645 38.000 -0.125 0.000 1.044 53 I HN 0.260 nan 8.210 nan 0.000 0.408 54 I N 1.018 121.452 120.570 -0.226 0.000 2.179 54 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 54 I C 3.134 179.082 176.117 -0.283 0.000 1.088 54 I CA 1.848 62.989 61.300 -0.265 0.000 1.357 54 I CB -0.729 37.055 38.000 -0.360 0.000 1.051 54 I HN 0.216 nan 8.210 nan 0.000 0.409 55 K N 0.964 121.183 120.400 -0.302 0.000 2.032 55 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 55 K C 2.208 178.736 176.600 -0.119 0.000 1.048 55 K CA 2.042 58.234 56.287 -0.159 0.000 0.927 55 K CB -1.760 30.689 32.500 -0.086 0.000 0.712 55 K HN 0.542 nan 8.250 nan 0.000 0.441 56 E N 1.722 121.828 120.200 -0.156 0.000 2.118 56 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 56 E C 2.230 178.718 176.600 -0.187 0.000 0.992 56 E CA 1.661 57.966 56.400 -0.158 0.000 0.804 56 E CB -0.426 29.164 29.700 -0.185 0.000 0.741 56 E HN 0.552 nan 8.360 nan 0.000 0.458 57 K N -0.348 119.899 120.400 -0.255 0.000 2.116 57 K HA 0.183 4.503 4.320 -0.000 0.000 0.203 57 K C 2.317 178.837 176.600 -0.133 0.000 1.052 57 K CA 0.764 56.888 56.287 -0.272 0.000 0.952 57 K CB -0.253 31.976 32.500 -0.452 0.000 0.729 57 K HN 0.429 nan 8.250 nan 0.000 0.446 58 L N 1.461 122.630 121.223 -0.091 0.000 2.191 58 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 58 L C 2.911 179.769 176.870 -0.019 0.000 1.103 58 L CA 1.630 56.456 54.840 -0.023 0.000 0.769 58 L CB -0.831 41.244 42.059 0.027 0.000 0.908 58 L HN 0.268 nan 8.230 nan 0.000 0.438 59 Q N 0.337 120.113 119.800 -0.039 0.000 2.369 59 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 59 Q C 1.606 177.584 176.000 -0.037 0.000 0.963 59 Q CA 1.340 57.124 55.803 -0.031 0.000 0.894 59 Q CB -0.606 28.108 28.738 -0.040 0.000 0.965 59 Q HN 0.639 nan 8.270 nan 0.000 0.475 60 E N -0.062 120.107 120.200 -0.051 0.000 2.419 60 E HA 0.176 4.526 4.350 -0.000 0.000 0.190 60 E C -0.312 176.274 176.600 -0.024 0.000 1.040 60 E CA 0.260 56.634 56.400 -0.044 0.000 0.900 60 E CB 0.056 29.716 29.700 -0.066 0.000 1.054 60 E HN 0.538 nan 8.360 nan 0.000 0.462 61 D N 1.152 121.544 120.400 -0.015 0.000 2.837 61 D HA -0.160 4.480 4.640 -0.000 0.000 0.230 61 D C -0.281 176.024 176.300 0.008 0.000 1.152 61 D CA 0.969 54.969 54.000 0.000 0.000 0.736 61 D CB -0.943 39.859 40.800 0.002 0.000 1.084 61 D HN 0.225 nan 8.370 nan 0.000 0.429 62 K N -0.199 120.204 120.400 0.004 0.000 2.098 62 K HA 0.511 4.831 4.320 -0.000 0.000 0.261 62 K C 0.361 176.989 176.600 0.047 0.000 0.987 62 K CA -0.650 55.654 56.287 0.029 0.000 0.916 62 K CB 1.491 34.008 32.500 0.029 0.000 1.039 62 K HN 0.367 nan 8.250 nan 0.000 0.455 63 E N 1.980 122.222 120.200 0.069 0.000 2.301 63 E HA 0.251 4.601 4.350 -0.000 0.000 0.275 63 E C -0.777 175.889 176.600 0.110 0.000 1.030 63 E CA -0.411 56.034 56.400 0.074 0.000 0.852 63 E CB 0.815 30.554 29.700 0.065 0.000 1.060 63 E HN 0.336 nan 8.360 nan 0.000 0.401 64 I N 5.483 126.114 120.570 0.102 0.000 2.406 64 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 64 I C -0.430 175.740 176.117 0.089 0.000 0.999 64 I CA -0.663 60.718 61.300 0.136 0.000 1.124 64 I CB 1.277 39.353 38.000 0.126 0.000 1.289 64 I HN 0.425 nan 8.210 nan 0.000 0.441 65 I N 7.097 127.708 120.570 0.068 0.000 2.389 65 I HA 0.421 4.590 4.170 -0.000 0.000 0.288 65 I C -0.280 175.841 176.117 0.007 0.000 0.999 65 I CA -0.525 60.792 61.300 0.027 0.000 1.129 65 I CB 1.874 39.876 38.000 0.004 0.000 1.288 65 I HN 0.348 nan 8.210 nan 0.000 0.444 66 I N 6.838 127.416 120.570 0.014 0.000 2.321 66 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 66 I C -0.369 175.751 176.117 0.004 0.000 0.998 66 I CA -0.792 60.509 61.300 0.003 0.000 1.227 66 I CB 1.622 39.625 38.000 0.005 0.000 1.368 66 I HN 0.190 nan 8.210 nan 0.000 0.466 67 V N 7.312 127.215 119.914 -0.017 0.000 2.398 67 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 67 V C 0.079 176.179 176.094 0.010 0.000 1.026 67 V CA -0.572 61.725 62.300 -0.005 0.000 0.868 67 V CB 1.829 33.624 31.823 -0.047 0.000 0.982 67 V HN 0.566 nan 8.190 nan 0.000 0.443 68 V N 1.677 121.634 119.914 0.071 0.000 3.001 68 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 68 V C 0.724 176.921 176.094 0.172 0.000 1.099 68 V CA -0.546 61.821 62.300 0.112 0.000 0.989 68 V CB 2.117 34.040 31.823 0.168 0.000 1.040 68 V HN 0.733 nan 8.190 nan 0.000 0.434 69 D N 2.050 122.592 120.400 0.236 0.000 2.123 69 D HA 0.044 4.684 4.640 -0.000 0.000 0.200 69 D C 0.355 176.803 176.300 0.247 0.000 0.976 69 D CA 1.027 55.251 54.000 0.372 0.000 0.831 69 D CB 0.172 41.319 40.800 0.577 0.000 0.974 69 D HN 0.464 nan 8.370 nan 0.000 0.469 70 L N -0.781 120.569 121.223 0.211 0.000 2.431 70 L HA 0.420 4.760 4.340 -0.000 0.000 0.266 70 L C -1.645 175.238 176.870 0.021 0.000 0.978 70 L CA -1.279 53.641 54.840 0.133 0.000 0.822 70 L CB 2.147 44.300 42.059 0.156 0.000 1.310 70 L HN -0.066 nan 8.230 nan 0.000 0.409 71 F N 5.258 125.052 119.950 -0.260 0.000 2.466 71 F HA 0.597 5.124 4.527 -0.000 0.000 0.363 71 F C 0.739 176.108 175.800 -0.718 0.000 1.109 71 F CA 0.824 58.374 58.000 -0.750 0.000 1.161 71 F CB -0.195 38.498 39.000 -0.511 0.000 1.117 71 F HN 0.793 nan 8.300 nan 0.000 0.539 72 G N 2.948 110.981 108.800 -1.279 0.000 2.712 72 G HA2 0.476 4.436 3.960 -0.000 0.000 0.686 72 G HA3 0.476 4.436 3.960 -0.000 0.000 0.686 72 G C -0.416 174.505 174.900 0.034 0.000 1.181 72 G CA -0.406 44.497 45.100 -0.329 0.000 0.762 72 G HN 2.254 nan 8.290 nan 0.000 0.641 73 G N -0.523 108.367 108.800 0.149 0.000 2.570 73 G HA2 0.350 4.310 3.960 -0.000 0.000 0.686 73 G HA3 0.350 4.310 3.960 -0.000 0.000 0.686 73 G C 0.979 175.979 174.900 0.166 0.000 1.257 73 G CA 0.483 45.709 45.100 0.210 0.000 0.846 73 G HN 1.940 nan 8.290 nan 0.000 0.627 74 S N 0.960 116.719 115.700 0.099 0.000 2.359 74 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 74 S C -0.008 174.569 174.600 -0.038 0.000 1.035 74 S CA 2.312 60.520 58.200 0.013 0.000 1.018 74 S CB -0.658 62.537 63.200 -0.008 0.000 0.876 74 S HN 0.580 nan 8.310 nan 0.000 0.448 75 P HA -0.097 nan 4.420 nan 0.000 0.215 75 P C 1.314 178.618 177.300 0.007 0.000 1.153 75 P CA 0.839 63.887 63.100 -0.086 0.000 0.853 75 P CB -0.072 31.539 31.700 -0.149 0.000 0.788 76 F N 0.794 120.695 119.950 -0.081 0.000 2.134 76 F HA -0.179 4.348 4.527 0.000 0.000 0.299 76 F C 1.786 177.524 175.800 -0.104 0.000 1.097 76 F CA 1.575 59.518 58.000 -0.095 0.000 1.264 76 F CB -0.857 38.060 39.000 -0.139 0.000 1.001 76 F HN -0.170 nan 8.300 nan 0.000 0.479 77 N N 0.973 119.613 118.700 -0.099 0.000 2.120 77 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 77 N C 2.112 177.512 175.510 -0.183 0.000 1.024 77 N CA 1.799 54.739 53.050 -0.184 0.000 0.852 77 N CB -0.522 37.945 38.487 -0.034 0.000 1.003 77 N HN 0.379 nan 8.380 nan 0.000 0.424 78 I N 1.201 121.700 120.570 -0.118 0.000 2.163 78 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 78 I C 2.327 178.371 176.117 -0.122 0.000 1.085 78 I CA 1.113 62.356 61.300 -0.094 0.000 1.347 78 I CB -0.327 37.636 38.000 -0.063 0.000 1.044 78 I HN 0.066 nan 8.210 nan 0.000 0.408 79 A N 0.875 123.598 122.820 -0.162 0.000 1.883 79 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 79 A C 2.323 179.778 177.584 -0.214 0.000 1.186 79 A CA 1.476 53.414 52.037 -0.165 0.000 0.624 79 A CB -0.897 18.008 19.000 -0.159 0.000 0.822 79 A HN 0.391 nan 8.150 nan 0.000 0.444 80 L N 0.389 121.387 121.223 -0.375 0.000 2.083 80 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 80 L C 3.046 179.818 176.870 -0.162 0.000 1.083 80 L CA 1.743 56.380 54.840 -0.338 0.000 0.752 80 L CB -0.548 41.211 42.059 -0.501 0.000 0.899 80 L HN 0.680 nan 8.230 nan 0.000 0.433 81 S N -0.724 114.900 115.700 -0.127 0.000 2.402 81 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 81 S C 1.989 176.601 174.600 0.020 0.000 1.021 81 S CA 0.802 58.974 58.200 -0.048 0.000 0.974 81 S CB -0.132 63.047 63.200 -0.037 0.000 0.800 81 S HN 0.240 nan 8.310 nan 0.000 0.484 82 M N 0.928 120.540 119.600 0.019 0.000 2.156 82 M HA 0.169 4.649 4.480 -0.000 0.000 0.264 82 M C 2.361 178.753 176.300 0.153 0.000 1.067 82 M CA 1.282 56.649 55.300 0.112 0.000 1.131 82 M CB -1.306 31.297 32.600 0.004 0.000 1.368 82 M HN 0.460 nan 8.290 nan 0.000 0.416 83 M N 0.726 120.352 119.600 0.042 0.000 2.279 83 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 83 M C 2.380 178.696 176.300 0.027 0.000 1.062 83 M CA 1.999 57.320 55.300 0.034 0.000 1.099 83 M CB -0.213 32.377 32.600 -0.017 0.000 1.394 83 M HN 0.283 nan 8.290 nan 0.000 0.426 84 K N 0.270 120.678 120.400 0.013 0.000 2.057 84 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 84 K C 1.662 178.238 176.600 -0.040 0.000 1.050 84 K CA 2.042 58.322 56.287 -0.013 0.000 0.935 84 K CB -1.581 30.907 32.500 -0.019 0.000 0.715 84 K HN 0.714 nan 8.250 nan 0.000 0.439 85 E N -1.207 118.967 120.200 -0.043 0.000 2.473 85 E HA 0.395 4.745 4.350 -0.000 0.000 0.204 85 E C 0.126 176.399 176.600 -0.545 0.000 0.994 85 E CA -0.106 56.124 56.400 -0.284 0.000 0.945 85 E CB -0.003 29.484 29.700 -0.354 0.000 0.990 85 E HN 0.711 nan 8.360 nan 0.000 0.493 86 Y N -1.613 118.677 120.300 -0.018 0.000 2.605 86 Y HA 0.506 5.056 4.550 0.000 0.000 0.343 86 Y C 0.483 176.379 175.900 -0.007 0.000 1.036 86 Y CA -0.848 57.245 58.100 -0.012 0.000 1.065 86 Y CB 1.870 40.322 38.460 -0.012 0.000 1.288 86 Y HN 0.027 nan 8.280 nan 0.000 0.481 87 D N 1.293 121.792 120.400 0.166 0.000 2.483 87 D HA 0.517 5.157 4.640 -0.000 0.000 0.220 87 D C -0.418 175.940 176.300 0.097 0.000 1.173 87 D CA -0.055 54.003 54.000 0.096 0.000 0.964 87 D CB -0.289 40.552 40.800 0.070 0.000 1.046 87 D HN 0.554 nan 8.370 nan 0.000 0.517 88 V N -2.529 117.437 119.914 0.085 0.000 3.040 88 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 88 V C -0.527 175.596 176.094 0.048 0.000 1.115 88 V CA -1.456 60.883 62.300 0.066 0.000 0.998 88 V CB 2.102 33.960 31.823 0.059 0.000 1.042 88 V HN 0.330 nan 8.190 nan 0.000 0.433 89 K N 1.562 121.989 120.400 0.044 0.000 2.203 89 K HA 0.862 5.182 4.320 -0.000 0.000 0.251 89 K C -1.496 175.126 176.600 0.036 0.000 0.944 89 K CA -0.809 55.501 56.287 0.040 0.000 0.829 89 K CB 2.388 34.912 32.500 0.040 0.000 1.125 89 K HN 0.621 nan 8.250 nan 0.000 0.430 90 V N 3.295 123.236 119.914 0.044 0.000 2.735 90 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 90 V C -0.696 175.451 176.094 0.088 0.000 1.061 90 V CA -0.930 61.403 62.300 0.054 0.000 0.913 90 V CB 1.956 33.800 31.823 0.036 0.000 1.005 90 V HN 0.720 nan 8.190 nan 0.000 0.428 91 I N 3.494 124.120 120.570 0.094 0.000 2.619 91 I HA 0.722 4.892 4.170 -0.000 0.000 0.292 91 I C 0.088 176.287 176.117 0.138 0.000 1.100 91 I CA 0.012 61.378 61.300 0.109 0.000 1.043 91 I CB 2.517 40.556 38.000 0.065 0.000 1.239 91 I HN 0.878 nan 8.210 nan 0.000 0.420 92 T N 1.712 116.368 114.554 0.170 0.000 2.938 92 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 92 T C 0.756 175.538 174.700 0.136 0.000 1.028 92 T CA -0.055 62.156 62.100 0.185 0.000 1.005 92 T CB 1.448 70.458 68.868 0.236 0.000 1.157 92 T HN 1.369 nan 8.240 nan 0.000 0.550 93 G N 0.292 109.176 108.800 0.140 0.000 2.198 93 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 93 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 93 G C 0.043 175.020 174.900 0.129 0.000 1.025 93 G CA 0.111 45.280 45.100 0.116 0.000 0.769 93 G HN 1.093 nan 8.290 nan 0.000 0.507 94 I N 1.730 122.396 120.570 0.159 0.000 2.826 94 I HA 0.276 4.446 4.170 -0.000 0.000 0.295 94 I C 0.769 177.002 176.117 0.192 0.000 1.213 94 I CA 0.408 61.788 61.300 0.132 0.000 1.436 94 I CB 0.127 38.170 38.000 0.072 0.000 1.348 94 I HN 0.579 nan 8.210 nan 0.000 0.570 95 N N 4.489 123.262 118.700 0.121 0.000 2.966 95 N HA 0.283 5.023 4.740 -0.000 0.000 0.314 95 N C 0.469 176.026 175.510 0.077 0.000 1.397 95 N CA -0.929 52.198 53.050 0.128 0.000 0.776 95 N CB 0.800 39.339 38.487 0.085 0.000 1.576 95 N HN 0.517 nan 8.380 nan 0.000 0.592 96 M N 0.497 120.139 119.600 0.071 0.000 2.086 96 M HA 0.050 4.530 4.480 -0.000 0.000 0.261 96 M C -1.326 174.987 176.300 0.022 0.000 1.067 96 M CA 1.715 57.040 55.300 0.041 0.000 1.116 96 M CB -1.362 31.263 32.600 0.041 0.000 1.348 96 M HN 0.523 nan 8.290 nan 0.000 0.407 97 P HA -0.142 nan 4.420 nan 0.000 0.218 97 P C 1.620 178.923 177.300 0.005 0.000 1.149 97 P CA 1.716 64.823 63.100 0.011 0.000 0.817 97 P CB -0.349 31.357 31.700 0.010 0.000 0.785 98 M N -1.437 118.169 119.600 0.009 0.000 2.067 98 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 98 M C 2.171 178.467 176.300 -0.007 0.000 1.069 98 M CA 1.574 56.875 55.300 0.002 0.000 1.117 98 M CB -0.968 31.640 32.600 0.012 0.000 1.334 98 M HN -0.092 nan 8.290 nan 0.000 0.407 99 L N -0.033 121.185 121.223 -0.008 0.000 2.056 99 L HA -0.098 4.241 4.340 -0.000 0.000 0.207 99 L C 2.211 179.069 176.870 -0.021 0.000 1.078 99 L CA 1.388 56.212 54.840 -0.026 0.000 0.749 99 L CB -0.453 41.579 42.059 -0.045 0.000 0.901 99 L HN 0.025 nan 8.230 nan 0.000 0.433 100 V N -0.167 119.741 119.914 -0.011 0.000 2.252 100 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 100 V C 2.636 178.730 176.094 -0.000 0.000 1.056 100 V CA 2.065 64.362 62.300 -0.005 0.000 1.022 100 V CB -0.648 31.176 31.823 0.001 0.000 0.641 100 V HN 0.566 nan 8.190 nan 0.000 0.445 101 E N 0.129 120.329 120.200 -0.000 0.000 2.106 101 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 101 E C 1.919 178.523 176.600 0.006 0.000 0.984 101 E CA 1.248 57.651 56.400 0.005 0.000 0.806 101 E CB -0.446 29.250 29.700 -0.007 0.000 0.750 101 E HN 0.405 nan 8.360 nan 0.000 0.458 102 L N 0.293 121.511 121.223 -0.007 0.000 1.989 102 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 102 L C 2.122 178.994 176.870 0.002 0.000 1.071 102 L CA 1.840 56.675 54.840 -0.008 0.000 0.749 102 L CB -0.571 41.475 42.059 -0.021 0.000 0.890 102 L HN 0.295 nan 8.230 nan 0.000 0.431 103 L N -0.967 120.251 121.223 -0.009 0.000 2.156 103 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 103 L C 2.453 179.328 176.870 0.008 0.000 1.095 103 L CA 1.437 56.271 54.840 -0.011 0.000 0.770 103 L CB -1.130 40.913 42.059 -0.026 0.000 0.914 103 L HN 0.512 nan 8.230 nan 0.000 0.439 104 T N -4.899 109.665 114.554 0.017 0.000 2.904 104 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 104 T C 1.613 176.343 174.700 0.051 0.000 1.059 104 T CA 1.106 63.223 62.100 0.028 0.000 1.137 104 T CB -0.098 68.787 68.868 0.028 0.000 0.879 104 T HN 0.127 nan 8.240 nan 0.000 0.467 105 S N 0.391 116.138 115.700 0.078 0.000 2.568 105 S HA 0.351 4.821 4.470 -0.000 0.000 0.232 105 S C 1.328 176.018 174.600 0.150 0.000 0.975 105 S CA -0.480 57.809 58.200 0.148 0.000 0.949 105 S CB -0.105 63.248 63.200 0.256 0.000 0.829 105 S HN 0.314 nan 8.310 nan 0.000 0.479 106 I N 3.241 123.861 120.570 0.083 0.000 2.248 106 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 106 I C 1.050 177.210 176.117 0.072 0.000 1.107 106 I CA 1.568 62.909 61.300 0.068 0.000 1.373 106 I CB -0.040 37.979 38.000 0.032 0.000 1.055 106 I HN 0.195 nan 8.210 nan 0.000 0.418 107 N N -0.988 117.743 118.700 0.053 0.000 2.230 107 N HA 0.128 4.868 4.740 -0.000 0.000 0.202 107 N C 1.406 176.916 175.510 -0.001 0.000 1.119 107 N CA 0.303 53.370 53.050 0.030 0.000 0.851 107 N CB 0.850 39.347 38.487 0.017 0.000 0.990 107 N HN 0.245 nan 8.380 nan 0.000 0.497 108 V N -0.281 119.631 119.914 -0.004 0.000 2.992 108 V HA 0.100 4.220 4.120 -0.000 0.000 0.250 108 V C -0.094 175.816 176.094 -0.307 0.000 1.090 108 V CA 0.947 63.149 62.300 -0.164 0.000 1.101 108 V CB -0.156 31.541 31.823 -0.209 0.000 0.743 108 V HN 0.100 nan 8.190 nan 0.000 0.468 109 Y N -0.050 120.255 120.300 0.008 0.000 2.524 109 Y HA 0.352 4.902 4.550 -0.000 0.000 0.344 109 Y C 0.393 176.300 175.900 0.011 0.000 1.012 109 Y CA -1.110 56.995 58.100 0.009 0.000 1.068 109 Y CB 1.039 39.504 38.460 0.009 0.000 1.249 109 Y HN 0.056 nan 8.280 nan 0.000 0.468 110 D N -0.641 119.866 120.400 0.178 0.000 2.400 110 D HA -0.025 4.615 4.640 -0.000 0.000 0.238 110 D C 0.715 177.083 176.300 0.113 0.000 1.157 110 D CA 0.328 54.396 54.000 0.112 0.000 0.889 110 D CB 1.621 42.472 40.800 0.086 0.000 1.199 110 D HN 0.748 nan 8.370 nan 0.000 0.436 111 T N 1.454 116.054 114.554 0.077 0.000 2.720 111 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 111 T C 2.224 176.950 174.700 0.043 0.000 1.037 111 T CA 2.034 64.170 62.100 0.059 0.000 1.144 111 T CB -0.593 68.305 68.868 0.050 0.000 0.864 111 T HN 0.695 nan 8.240 nan 0.000 0.444 112 T N 1.431 116.010 114.554 0.043 0.000 2.708 112 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 112 T C 1.942 176.653 174.700 0.017 0.000 1.037 112 T CA 1.413 63.531 62.100 0.031 0.000 1.146 112 T CB -0.238 68.650 68.868 0.033 0.000 0.865 112 T HN 0.553 nan 8.240 nan 0.000 0.435 113 E N 0.376 120.594 120.200 0.030 0.000 2.077 113 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 113 E C 2.186 178.729 176.600 -0.096 0.000 0.989 113 E CA 0.827 57.229 56.400 0.003 0.000 0.800 113 E CB -0.183 29.569 29.700 0.088 0.000 0.746 113 E HN 0.265 nan 8.360 nan 0.000 0.452 114 L N 0.945 122.125 121.223 -0.071 0.000 2.012 114 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 114 L C 2.158 178.960 176.870 -0.112 0.000 1.073 114 L CA 1.654 56.403 54.840 -0.152 0.000 0.748 114 L CB -0.436 41.617 42.059 -0.010 0.000 0.891 114 L HN 0.237 nan 8.230 nan 0.000 0.431 115 L N -0.764 120.432 121.223 -0.047 0.000 2.093 115 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 115 L C 2.564 179.413 176.870 -0.034 0.000 1.085 115 L CA 1.570 56.394 54.840 -0.027 0.000 0.755 115 L CB -0.643 41.418 42.059 0.003 0.000 0.904 115 L HN 0.448 nan 8.230 nan 0.000 0.435 116 E N 0.503 120.679 120.200 -0.040 0.000 2.077 116 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 116 E C 1.900 178.462 176.600 -0.063 0.000 0.989 116 E CA 1.299 57.676 56.400 -0.038 0.000 0.800 116 E CB 0.155 29.838 29.700 -0.030 0.000 0.746 116 E HN 0.425 nan 8.360 nan 0.000 0.452 117 N N 0.657 119.288 118.700 -0.115 0.000 2.084 117 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 117 N C 1.930 177.379 175.510 -0.101 0.000 1.030 117 N CA 1.285 54.248 53.050 -0.145 0.000 0.849 117 N CB -0.279 38.033 38.487 -0.290 0.000 1.012 117 N HN 0.292 nan 8.380 nan 0.000 0.423 118 I N 0.011 120.527 120.570 -0.091 0.000 2.286 118 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 118 I C 2.403 178.503 176.117 -0.029 0.000 1.115 118 I CA 0.791 62.059 61.300 -0.054 0.000 1.392 118 I CB -0.343 37.633 38.000 -0.041 0.000 1.065 118 I HN 0.107 nan 8.210 nan 0.000 0.418 119 S N 1.149 116.835 115.700 -0.024 0.000 2.359 119 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 119 S C 2.115 176.707 174.600 -0.014 0.000 1.035 119 S CA 1.963 60.158 58.200 -0.009 0.000 1.018 119 S CB -0.124 63.074 63.200 -0.003 0.000 0.876 119 S HN 0.263 nan 8.310 nan 0.000 0.448 120 K N 1.255 121.641 120.400 -0.024 0.000 2.026 120 K HA 0.097 4.417 4.320 -0.000 0.000 0.208 120 K C 1.910 178.498 176.600 -0.019 0.000 1.048 120 K CA 1.690 57.964 56.287 -0.022 0.000 0.929 120 K CB -0.777 31.706 32.500 -0.028 0.000 0.713 120 K HN 0.532 nan 8.250 nan 0.000 0.439 121 I N 0.182 120.737 120.570 -0.024 0.000 2.208 121 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 121 I C 2.278 178.390 176.117 -0.008 0.000 1.097 121 I CA 1.526 62.816 61.300 -0.018 0.000 1.363 121 I CB -0.724 37.261 38.000 -0.024 0.000 1.051 121 I HN 0.430 nan 8.210 nan 0.000 0.413 122 G N 0.902 109.699 108.800 -0.005 0.000 2.446 122 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 122 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 122 G C 1.734 176.635 174.900 0.002 0.000 1.168 122 G CA 0.744 45.847 45.100 0.005 0.000 0.771 122 G HN 0.334 nan 8.290 nan 0.000 0.551 123 K N 0.185 120.583 120.400 -0.003 0.000 2.057 123 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 123 K C 2.111 178.707 176.600 -0.007 0.000 1.050 123 K CA 1.195 57.478 56.287 -0.007 0.000 0.935 123 K CB -0.101 32.393 32.500 -0.011 0.000 0.715 123 K HN 0.086 nan 8.250 nan 0.000 0.439 124 D N 0.248 120.644 120.400 -0.007 0.000 2.218 124 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 124 D C 1.757 178.055 176.300 -0.004 0.000 0.976 124 D CA 1.006 55.002 54.000 -0.006 0.000 0.853 124 D CB -0.241 40.555 40.800 -0.007 0.000 0.939 124 D HN 0.371 nan 8.370 nan 0.000 0.481 125 G N -0.199 108.600 108.800 -0.002 0.000 2.920 125 G HA2 0.049 4.009 3.960 -0.000 0.000 0.208 125 G HA3 0.049 4.009 3.960 -0.000 0.000 0.208 125 G C 0.665 175.566 174.900 0.001 0.000 1.159 125 G CA -0.199 44.901 45.100 0.001 0.000 0.784 125 G HN 0.205 nan 8.290 nan 0.000 0.535 126 I N 1.144 121.712 120.570 -0.002 0.000 2.307 126 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 126 I C -0.433 175.680 176.117 -0.006 0.000 1.021 126 I CA -0.237 61.061 61.300 -0.004 0.000 1.224 126 I CB 1.234 39.230 38.000 -0.007 0.000 1.376 126 I HN -0.108 nan 8.210 nan 0.000 0.470 127 K N 5.059 125.455 120.400 -0.006 0.000 2.464 127 K HA 0.616 4.936 4.320 -0.000 0.000 0.253 127 K C -1.321 175.274 176.600 -0.007 0.000 0.933 127 K CA -0.817 55.466 56.287 -0.006 0.000 0.801 127 K CB 3.225 35.722 32.500 -0.005 0.000 1.271 127 K HN 0.154 nan 8.250 nan 0.000 0.430 128 V N 4.073 123.982 119.914 -0.008 0.000 2.394 128 V HA 0.428 4.548 4.120 -0.000 0.000 0.282 128 V C -0.325 175.764 176.094 -0.007 0.000 1.031 128 V CA -0.603 61.692 62.300 -0.009 0.000 0.881 128 V CB 0.861 32.678 31.823 -0.010 0.000 0.982 128 V HN 0.585 nan 8.190 nan 0.000 0.451 129 I N 3.982 124.548 120.570 -0.006 0.000 2.418 129 I HA 0.694 4.864 4.170 -0.000 0.000 0.287 129 I C 0.240 176.353 176.117 -0.005 0.000 1.008 129 I CA -0.208 61.088 61.300 -0.005 0.000 1.104 129 I CB 1.724 39.721 38.000 -0.004 0.000 1.264 129 I HN 0.747 nan 8.210 nan 0.000 0.438 130 E N 4.170 124.367 120.200 -0.005 0.000 2.263 130 E HA 0.365 4.715 4.350 -0.000 0.000 0.264 130 E C 0.544 177.141 176.600 -0.004 0.000 0.923 130 E CA -0.803 55.594 56.400 -0.005 0.000 0.802 130 E CB 1.739 31.436 29.700 -0.006 0.000 1.228 130 E HN 0.607 nan 8.360 nan 0.000 0.417 131 K N 0.343 120.740 120.400 -0.004 0.000 2.089 131 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 131 K C 2.269 178.867 176.600 -0.003 0.000 1.048 131 K CA 2.584 58.869 56.287 -0.003 0.000 0.926 131 K CB -0.427 32.071 32.500 -0.003 0.000 0.714 131 K HN 0.514 nan 8.250 nan 0.000 0.448 132 S N -0.442 115.256 115.700 -0.004 0.000 2.355 132 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 132 S C 1.876 176.474 174.600 -0.003 0.000 1.031 132 S CA 1.751 59.949 58.200 -0.003 0.000 0.993 132 S CB -0.618 62.580 63.200 -0.004 0.000 0.859 132 S HN 0.583 nan 8.310 nan 0.000 0.453 133 S N 1.545 117.242 115.700 -0.004 0.000 2.419 133 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 133 S C 1.879 176.478 174.600 -0.003 0.000 1.016 133 S CA 1.083 59.281 58.200 -0.004 0.000 0.974 133 S CB -0.754 62.444 63.200 -0.004 0.000 0.786 133 S HN 0.520 nan 8.310 nan 0.000 0.492 134 L N 0.940 122.162 121.223 -0.003 0.000 2.005 134 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 134 L C 2.819 179.688 176.870 -0.002 0.000 1.072 134 L CA 1.663 56.502 54.840 -0.002 0.000 0.744 134 L CB -0.445 41.613 42.059 -0.002 0.000 0.895 134 L HN 0.301 nan 8.230 nan 0.000 0.433 135 K N 0.091 120.490 120.400 -0.002 0.000 2.152 135 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 135 K C 1.897 178.496 176.600 -0.002 0.000 1.048 135 K CA 1.468 57.754 56.287 -0.002 0.000 0.933 135 K CB -0.064 32.434 32.500 -0.002 0.000 0.721 135 K HN 0.097 nan 8.250 nan 0.000 0.447 136 M N 0.332 119.931 119.600 -0.002 0.000 2.630 136 M HA -0.013 4.467 4.480 -0.000 0.000 0.254 136 M C 1.324 177.623 176.300 -0.002 0.000 1.092 136 M CA 0.921 56.219 55.300 -0.002 0.000 1.087 136 M CB -0.356 32.242 32.600 -0.003 0.000 1.453 136 M HN 0.175 nan 8.290 nan 0.000 0.509 137 L N -0.622 120.600 121.223 -0.002 0.000 2.492 137 L HA -0.008 4.332 4.340 -0.000 0.000 0.223 137 L C 1.052 177.922 176.870 -0.001 0.000 1.132 137 L CA 0.148 54.987 54.840 -0.001 0.000 0.850 137 L CB -0.120 41.938 42.059 -0.001 0.000 0.966 137 L HN 0.313 nan 8.230 nan 0.000 0.454 138 E N 0.000 120.199 120.200 -0.001 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 138 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440