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 3lyb_1_A DATA FIRST_RESID 15 DATA SEQUENCE AAWRRAGDFI FLSGIIPVNP LTGTIVNGFQ DVPEPVRELL GATGEFSTDA DATA SEQUENCE KQGPILAQSW YVLESIRRTV ASAGGQXSDV IKLVQYFRNL DHFPYYSRVR DATA SEQUENCE KLFYPDQPPV STVVQVSEXL PDATVLIEVE ATVWLP 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.581 177.584 -0.005 0.000 1.274 15 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 15 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 16 A N 2.493 125.303 122.820 -0.016 0.000 2.021 16 A HA 0.530 4.850 4.320 0.001 0.000 0.216 16 A C 0.685 178.410 177.584 0.235 0.000 1.163 16 A CA 1.426 53.513 52.037 0.084 0.000 0.676 16 A CB -0.064 18.988 19.000 0.086 0.000 0.818 16 A HN 1.910 nan 8.150 nan 0.000 0.453 17 W N -2.836 118.500 121.300 0.060 0.000 3.146 17 W HA 0.773 5.434 4.660 0.001 0.000 0.319 17 W C -1.598 174.977 176.519 0.093 0.000 1.258 17 W CA -1.154 56.242 57.345 0.086 0.000 1.189 17 W CB 0.745 30.247 29.460 0.071 0.000 1.412 17 W HN -0.076 nan 8.180 nan 0.000 0.567 18 R N 2.347 123.207 120.500 0.599 0.000 2.515 18 R HA 0.330 4.671 4.340 0.001 0.000 0.278 18 R C -1.091 175.551 176.300 0.569 0.000 1.107 18 R CA -0.669 55.688 56.100 0.427 0.000 0.945 18 R CB 1.948 32.394 30.300 0.244 0.000 1.219 18 R HN 0.635 nan 8.270 nan 0.000 0.434 19 R N 2.591 123.414 120.500 0.537 0.000 2.340 19 R HA 0.688 5.028 4.340 0.001 0.000 0.300 19 R C -1.181 175.308 176.300 0.316 0.000 1.069 19 R CA -0.057 56.273 56.100 0.382 0.000 0.984 19 R CB 0.986 31.482 30.300 0.326 0.000 1.003 19 R HN 0.628 nan 8.270 nan 0.000 0.459 20 A N 4.088 127.116 122.820 0.347 0.000 2.375 20 A HA 0.582 4.902 4.320 0.001 0.000 0.291 20 A C 0.505 178.272 177.584 0.305 0.000 1.160 20 A CA 0.007 52.237 52.037 0.322 0.000 0.747 20 A CB 1.142 20.389 19.000 0.411 0.000 1.170 20 A HN 1.097 nan 8.150 nan 0.000 0.458 21 G N 2.364 111.288 108.800 0.208 0.000 2.596 21 G HA2 -0.344 3.617 3.960 0.001 0.000 0.304 21 G HA3 -0.344 3.617 3.960 0.001 0.000 0.304 21 G C 0.559 175.514 174.900 0.092 0.000 1.189 21 G CA 0.928 46.127 45.100 0.165 0.000 0.986 21 G HN 0.619 nan 8.290 nan 0.000 0.548 22 D N 0.456 120.891 120.400 0.058 0.000 2.305 22 D HA 0.209 4.849 4.640 0.001 0.000 0.206 22 D C 1.032 177.168 176.300 -0.274 0.000 0.974 22 D CA 0.461 54.343 54.000 -0.197 0.000 0.871 22 D CB 0.015 40.656 40.800 -0.266 0.000 0.947 22 D HN 0.202 nan 8.370 nan 0.000 0.516 23 F N 0.628 120.599 119.950 0.034 0.000 2.375 23 F HA 0.366 4.893 4.527 0.001 0.000 0.333 23 F C 0.822 176.509 175.800 -0.188 0.000 1.104 23 F CA -0.563 57.364 58.000 -0.122 0.000 1.149 23 F CB 1.111 39.933 39.000 -0.297 0.000 1.190 23 F HN -0.353 nan 8.300 nan 0.000 0.533 24 I N 2.866 123.381 120.570 -0.092 0.000 2.441 24 I HA 0.327 4.498 4.170 0.001 0.000 0.295 24 I C -1.040 174.976 176.117 -0.169 0.000 0.994 24 I CA -0.572 60.694 61.300 -0.056 0.000 1.144 24 I CB 1.434 39.338 38.000 -0.160 0.000 1.314 24 I HN 0.356 nan 8.210 nan 0.000 0.445 25 F N 6.114 126.197 119.950 0.222 0.000 2.458 25 F HA 0.499 5.027 4.527 0.001 0.000 0.336 25 F C -0.383 175.545 175.800 0.212 0.000 1.114 25 F CA -0.708 57.401 58.000 0.182 0.000 0.987 25 F CB 1.437 40.522 39.000 0.142 0.000 1.130 25 F HN 0.130 nan 8.300 nan 0.000 0.458 26 L N 2.377 123.799 121.223 0.331 0.000 2.309 26 L HA 0.408 4.749 4.340 0.001 0.000 0.282 26 L C 0.357 177.361 176.870 0.225 0.000 1.036 26 L CA -0.128 54.875 54.840 0.271 0.000 0.806 26 L CB 1.593 43.761 42.059 0.182 0.000 1.220 26 L HN 0.538 nan 8.230 nan 0.000 0.429 27 S N 1.168 116.980 115.700 0.187 0.000 2.559 27 S HA 0.226 4.696 4.470 0.001 0.000 0.282 27 S C 0.612 175.281 174.600 0.115 0.000 1.336 27 S CA -0.103 58.172 58.200 0.126 0.000 1.037 27 S CB 0.436 63.691 63.200 0.092 0.000 0.853 27 S HN 0.846 nan 8.310 nan 0.000 0.523 28 G N 1.485 110.343 108.800 0.096 0.000 2.414 28 G HA2 0.310 4.271 3.960 0.001 0.000 0.236 28 G HA3 0.310 4.271 3.960 0.001 0.000 0.236 28 G C -0.457 174.482 174.900 0.065 0.000 1.293 28 G CA -0.264 44.893 45.100 0.095 0.000 0.869 28 G HN 0.636 nan 8.290 nan 0.000 0.556 29 I N 2.184 122.789 120.570 0.057 0.000 2.404 29 I HA 0.375 4.545 4.170 0.001 0.000 0.293 29 I C 0.409 176.534 176.117 0.013 0.000 0.992 29 I CA -0.731 60.590 61.300 0.035 0.000 1.149 29 I CB 1.707 39.727 38.000 0.033 0.000 1.315 29 I HN 0.487 nan 8.210 nan 0.000 0.446 30 I N 4.616 125.191 120.570 0.008 0.000 2.822 30 I HA 0.606 4.776 4.170 0.001 0.000 0.312 30 I C -2.422 173.697 176.117 0.003 0.000 1.011 30 I CA -2.409 58.885 61.300 -0.010 0.000 1.105 30 I CB 1.502 39.489 38.000 -0.021 0.000 1.291 30 I HN 0.289 nan 8.210 nan 0.000 0.474 31 P HA 0.163 nan 4.420 nan 0.000 0.241 31 P C -0.606 176.633 177.300 -0.101 0.000 1.780 31 P CA -0.115 62.969 63.100 -0.026 0.000 1.111 31 P CB 0.295 31.961 31.700 -0.057 0.000 1.852 32 V N 0.328 120.216 119.914 -0.043 0.000 2.435 32 V HA 0.405 4.525 4.120 0.001 0.000 0.290 32 V C 0.588 176.655 176.094 -0.044 0.000 1.030 32 V CA -1.073 61.194 62.300 -0.056 0.000 0.881 32 V CB 1.572 33.391 31.823 -0.006 0.000 0.983 32 V HN 0.263 nan 8.190 nan 0.000 0.445 33 N N 6.328 124.965 118.700 -0.104 0.000 2.406 33 N HA 0.153 4.893 4.740 0.001 0.000 0.274 33 N C -1.551 173.996 175.510 0.062 0.000 1.249 33 N CA -1.179 51.866 53.050 -0.009 0.000 0.951 33 N CB 1.670 40.133 38.487 -0.040 0.000 1.241 33 N HN 0.544 nan 8.380 nan 0.000 0.485 34 P HA -0.012 nan 4.420 nan 0.000 0.229 34 P C 1.101 178.443 177.300 0.070 0.000 1.160 34 P CA 0.707 63.861 63.100 0.090 0.000 0.777 34 P CB 0.493 32.259 31.700 0.111 0.000 0.814 35 L N -0.859 120.412 121.223 0.080 0.000 2.616 35 L HA 0.153 4.493 4.340 0.001 0.000 0.229 35 L C 1.694 178.592 176.870 0.047 0.000 1.110 35 L CA 1.062 55.939 54.840 0.062 0.000 0.884 35 L CB -0.243 41.859 42.059 0.071 0.000 1.115 35 L HN 0.035 nan 8.230 nan 0.000 0.481 36 T N -5.195 109.384 114.554 0.041 0.000 3.043 36 T HA 0.231 4.581 4.350 0.001 0.000 0.272 36 T C 1.372 176.079 174.700 0.011 0.000 0.990 36 T CA 0.381 62.495 62.100 0.023 0.000 0.897 36 T CB 0.746 69.626 68.868 0.020 0.000 1.111 36 T HN 0.228 nan 8.240 nan 0.000 0.529 37 G N 1.973 110.779 108.800 0.011 0.000 2.187 37 G HA2 -0.252 3.708 3.960 0.001 0.000 0.261 37 G HA3 -0.252 3.708 3.960 0.001 0.000 0.261 37 G C 0.213 175.105 174.900 -0.013 0.000 1.000 37 G CA 0.790 45.891 45.100 0.002 0.000 0.718 37 G HN 1.243 nan 8.290 nan 0.000 0.519 38 T N -2.089 112.451 114.554 -0.024 0.000 2.940 38 T HA 0.752 5.102 4.350 0.001 0.000 0.288 38 T C 0.133 174.788 174.700 -0.075 0.000 1.045 38 T CA -1.240 60.835 62.100 -0.042 0.000 1.018 38 T CB 2.202 71.048 68.868 -0.037 0.000 1.151 38 T HN 0.266 nan 8.240 nan 0.000 0.529 39 I N 2.169 122.690 120.570 -0.081 0.000 2.416 39 I HA 0.199 4.369 4.170 0.001 0.000 0.288 39 I C 0.691 176.715 176.117 -0.155 0.000 1.051 39 I CA -0.967 60.266 61.300 -0.112 0.000 1.375 39 I CB 0.656 38.604 38.000 -0.086 0.000 1.407 39 I HN 0.520 nan 8.210 nan 0.000 0.516 40 V N 7.623 127.390 119.914 -0.246 0.000 2.694 40 V HA -0.103 4.017 4.120 0.001 0.000 0.306 40 V C 1.177 177.155 176.094 -0.193 0.000 1.054 40 V CA 0.662 62.774 62.300 -0.312 0.000 1.161 40 V CB 0.092 31.573 31.823 -0.570 0.000 0.916 40 V HN 1.042 nan 8.190 nan 0.000 0.490 41 N N 2.405 121.011 118.700 -0.156 0.000 2.113 41 N HA 0.456 5.197 4.740 0.001 0.000 0.223 41 N C 0.187 175.607 175.510 -0.150 0.000 1.310 41 N CA 0.293 53.263 53.050 -0.133 0.000 0.896 41 N CB 1.255 39.683 38.487 -0.098 0.000 1.097 41 N HN 0.829 nan 8.380 nan 0.000 0.507 42 G N -0.562 108.152 108.800 -0.143 0.000 2.340 42 G HA2 0.174 4.134 3.960 0.001 0.000 0.299 42 G HA3 0.174 4.134 3.960 0.001 0.000 0.299 42 G C -0.879 173.963 174.900 -0.097 0.000 1.291 42 G CA -0.786 44.192 45.100 -0.203 0.000 0.841 42 G HN -0.058 nan 8.290 nan 0.000 0.500 43 F N 1.425 121.361 119.950 -0.023 0.000 2.236 43 F HA -0.129 4.398 4.527 0.001 0.000 0.302 43 F C 3.222 179.016 175.800 -0.010 0.000 1.073 43 F CA 1.994 59.982 58.000 -0.020 0.000 1.336 43 F CB -0.092 38.890 39.000 -0.031 0.000 1.040 43 F HN 0.528 nan 8.300 nan 0.000 0.507 44 Q N 0.169 120.075 119.800 0.176 0.000 2.234 44 Q HA -0.212 4.129 4.340 0.001 0.000 0.206 44 Q C 0.820 176.882 176.000 0.102 0.000 0.980 44 Q CA 1.811 57.680 55.803 0.110 0.000 0.869 44 Q CB -0.893 27.891 28.738 0.076 0.000 0.912 44 Q HN 0.360 nan 8.270 nan 0.000 0.436 45 D N 1.405 121.872 120.400 0.112 0.000 2.363 45 D HA 0.051 4.691 4.640 0.001 0.000 0.226 45 D C 0.760 177.235 176.300 0.292 0.000 1.020 45 D CA 0.484 54.580 54.000 0.161 0.000 0.892 45 D CB 0.480 41.311 40.800 0.051 0.000 0.900 45 D HN 0.314 nan 8.370 nan 0.000 0.531 46 V N -2.328 117.690 119.914 0.174 0.000 2.815 46 V HA 0.614 4.735 4.120 0.001 0.000 0.314 46 V C -2.875 173.165 176.094 -0.089 0.000 1.064 46 V CA -2.507 59.790 62.300 -0.005 0.000 0.952 46 V CB 2.075 33.785 31.823 -0.188 0.000 1.020 46 V HN -0.331 nan 8.190 nan 0.000 0.439 47 P HA 0.185 nan 4.420 nan 0.000 0.269 47 P C 0.743 177.949 177.300 -0.156 0.000 1.209 47 P CA 0.096 63.114 63.100 -0.136 0.000 0.776 47 P CB 0.679 32.292 31.700 -0.144 0.000 0.876 48 E N 3.880 124.018 120.200 -0.104 0.000 2.097 48 E HA -0.190 4.160 4.350 0.001 0.000 0.196 48 E C -0.706 175.812 176.600 -0.137 0.000 1.000 48 E CA 1.611 57.946 56.400 -0.109 0.000 0.804 48 E CB -0.985 28.671 29.700 -0.072 0.000 0.740 48 E HN 0.434 nan 8.360 nan 0.000 0.454 49 P HA -0.059 nan 4.420 nan 0.000 0.225 49 P C 1.384 178.591 177.300 -0.155 0.000 1.156 49 P CA 0.691 63.719 63.100 -0.119 0.000 0.787 49 P CB 0.144 31.793 31.700 -0.086 0.000 0.802 50 V N 0.640 120.421 119.914 -0.223 0.000 2.548 50 V HA -0.152 3.969 4.120 0.001 0.000 0.249 50 V C 2.743 178.675 176.094 -0.270 0.000 1.055 50 V CA 1.475 63.587 62.300 -0.313 0.000 1.065 50 V CB -1.019 30.417 31.823 -0.645 0.000 0.681 50 V HN 0.057 nan 8.190 nan 0.000 0.462 51 R N 0.085 120.427 120.500 -0.264 0.000 2.083 51 R HA -0.242 4.099 4.340 0.001 0.000 0.237 51 R C 2.362 178.459 176.300 -0.339 0.000 1.137 51 R CA 1.954 57.840 56.100 -0.356 0.000 0.951 51 R CB -0.347 29.682 30.300 -0.452 0.000 0.851 51 R HN 0.451 nan 8.270 nan 0.000 0.434 52 E N 0.856 120.914 120.200 -0.237 0.000 2.058 52 E HA -0.198 4.152 4.350 0.001 0.000 0.194 52 E C 1.740 178.277 176.600 -0.104 0.000 0.997 52 E CA 1.005 57.307 56.400 -0.164 0.000 0.801 52 E CB -0.219 29.409 29.700 -0.120 0.000 0.746 52 E HN 0.108 nan 8.360 nan 0.000 0.450 53 L N 0.155 121.323 121.223 -0.091 0.000 2.042 53 L HA -0.103 4.237 4.340 0.001 0.000 0.210 53 L C 2.049 178.930 176.870 0.017 0.000 1.076 53 L CA 1.621 56.439 54.840 -0.036 0.000 0.749 53 L CB -0.410 41.626 42.059 -0.038 0.000 0.893 53 L HN 0.266 nan 8.230 nan 0.000 0.432 54 L N -0.921 120.321 121.223 0.030 0.000 2.362 54 L HA 0.058 4.399 4.340 0.001 0.000 0.219 54 L C 1.520 178.493 176.870 0.173 0.000 1.134 54 L CA 0.803 55.734 54.840 0.153 0.000 0.807 54 L CB -0.690 41.537 42.059 0.279 0.000 0.927 54 L HN 0.603 nan 8.230 nan 0.000 0.447 55 G N -0.613 108.227 108.800 0.065 0.000 2.143 55 G HA2 -0.155 3.806 3.960 0.001 0.000 0.175 55 G HA3 -0.155 3.806 3.960 0.001 0.000 0.175 55 G C 0.346 175.270 174.900 0.039 0.000 1.004 55 G CA -0.242 44.902 45.100 0.073 0.000 0.671 55 G HN 0.449 nan 8.290 nan 0.000 0.512 56 A N 0.372 123.083 122.820 -0.182 0.000 2.565 56 A HA 0.554 4.874 4.320 0.001 0.000 0.237 56 A C 1.603 179.098 177.584 -0.149 0.000 1.053 56 A CA 1.883 53.692 52.037 -0.380 0.000 0.755 56 A CB 0.238 18.612 19.000 -1.043 0.000 0.980 56 A HN 1.649 nan 8.150 nan 0.000 0.506 57 T N -1.032 113.493 114.554 -0.048 0.000 2.985 57 T HA 0.450 4.800 4.350 0.001 0.000 0.254 57 T C 1.422 176.117 174.700 -0.008 0.000 1.021 57 T CA 1.002 63.098 62.100 -0.006 0.000 0.957 57 T CB 0.212 69.107 68.868 0.045 0.000 1.047 57 T HN 2.435 nan 8.240 nan 0.000 0.511 58 G N 1.567 110.359 108.800 -0.013 0.000 2.253 58 G HA2 -0.236 3.725 3.960 0.001 0.000 0.251 58 G HA3 -0.236 3.725 3.960 0.001 0.000 0.251 58 G C -0.185 174.756 174.900 0.068 0.000 0.998 58 G CA 0.037 45.145 45.100 0.014 0.000 0.621 58 G HN 0.662 nan 8.290 nan 0.000 0.524 59 E N 0.316 120.564 120.200 0.081 0.000 2.223 59 E HA 0.516 4.866 4.350 0.001 0.000 0.282 59 E C 0.912 177.610 176.600 0.162 0.000 1.046 59 E CA -0.788 55.683 56.400 0.118 0.000 0.857 59 E CB 0.761 30.517 29.700 0.094 0.000 1.055 59 E HN 0.178 nan 8.360 nan 0.000 0.409 60 F N 2.997 122.973 119.950 0.043 0.000 2.048 60 F HA -0.368 4.160 4.527 0.001 0.000 0.296 60 F C 1.935 177.769 175.800 0.056 0.000 1.109 60 F CA 2.252 60.281 58.000 0.048 0.000 1.214 60 F CB -0.203 38.817 39.000 0.034 0.000 0.963 60 F HN 0.384 nan 8.300 nan 0.000 0.491 61 S N -1.177 114.516 115.700 -0.012 0.000 2.395 61 S HA -0.118 4.352 4.470 0.001 0.000 0.225 61 S C 1.916 176.470 174.600 -0.077 0.000 1.027 61 S CA 1.289 59.417 58.200 -0.120 0.000 0.965 61 S CB -0.455 62.764 63.200 0.032 0.000 0.812 61 S HN 0.472 nan 8.310 nan 0.000 0.482 62 T N 2.337 116.897 114.554 0.010 0.000 2.720 62 T HA -0.126 4.224 4.350 0.001 0.000 0.268 62 T C 1.292 176.020 174.700 0.048 0.000 1.037 62 T CA 1.662 63.792 62.100 0.049 0.000 1.144 62 T CB -0.457 68.464 68.868 0.088 0.000 0.864 62 T HN 0.309 nan 8.240 nan 0.000 0.444 63 D N 0.859 121.290 120.400 0.052 0.000 2.137 63 D HA 0.142 4.783 4.640 0.001 0.000 0.202 63 D C 2.331 178.599 176.300 -0.054 0.000 0.970 63 D CA 0.961 55.052 54.000 0.152 0.000 0.837 63 D CB -0.546 40.408 40.800 0.256 0.000 0.981 63 D HN 0.347 nan 8.370 nan 0.000 0.475 64 A N 1.117 123.808 122.820 -0.214 0.000 1.917 64 A HA -0.233 4.088 4.320 0.001 0.000 0.219 64 A C 2.013 179.465 177.584 -0.219 0.000 1.182 64 A CA 1.530 53.393 52.037 -0.290 0.000 0.633 64 A CB -0.274 18.446 19.000 -0.467 0.000 0.819 64 A HN 0.035 nan 8.150 nan 0.000 0.448 65 K N -0.457 119.843 120.400 -0.168 0.000 2.116 65 K HA -0.094 4.227 4.320 0.001 0.000 0.203 65 K C 2.179 178.629 176.600 -0.250 0.000 1.052 65 K CA 1.551 57.751 56.287 -0.146 0.000 0.952 65 K CB -0.264 32.199 32.500 -0.061 0.000 0.729 65 K HN 0.927 nan 8.250 nan 0.000 0.446 66 Q N -0.752 118.887 119.800 -0.268 0.000 2.376 66 Q HA 0.104 4.445 4.340 0.001 0.000 0.206 66 Q C 2.005 177.664 176.000 -0.569 0.000 0.921 66 Q CA 0.815 56.334 55.803 -0.474 0.000 0.911 66 Q CB -0.348 28.288 28.738 -0.170 0.000 1.032 66 Q HN 0.102 nan 8.270 nan 0.000 0.510 67 G N 2.489 110.878 108.800 -0.685 0.000 2.476 67 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 67 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 67 G C -0.846 173.615 174.900 -0.732 0.000 1.164 67 G CA 0.908 45.262 45.100 -1.244 0.000 0.768 67 G HN 0.361 nan 8.290 nan 0.000 0.560 68 P HA -0.054 nan 4.420 nan 0.000 0.214 68 P C 1.960 179.076 177.300 -0.308 0.000 1.162 68 P CA 0.559 63.460 63.100 -0.331 0.000 0.879 68 P CB -0.052 31.485 31.700 -0.270 0.000 0.786 69 I N -1.325 119.014 120.570 -0.385 0.000 2.315 69 I HA -0.167 4.003 4.170 0.001 0.000 0.248 69 I C 1.968 178.020 176.117 -0.108 0.000 1.117 69 I CA 1.469 62.585 61.300 -0.306 0.000 1.404 69 I CB -0.812 36.922 38.000 -0.443 0.000 1.071 69 I HN -0.199 nan 8.210 nan 0.000 0.419 70 L N 0.235 121.370 121.223 -0.148 0.000 2.056 70 L HA -0.130 4.211 4.340 0.001 0.000 0.207 70 L C 2.663 179.601 176.870 0.114 0.000 1.078 70 L CA 1.348 56.213 54.840 0.040 0.000 0.749 70 L CB -0.977 41.132 42.059 0.084 0.000 0.901 70 L HN 0.292 nan 8.230 nan 0.000 0.433 71 A N -0.705 122.107 122.820 -0.014 0.000 1.930 71 A HA -0.204 4.116 4.320 0.001 0.000 0.217 71 A C 2.237 179.989 177.584 0.280 0.000 1.175 71 A CA 1.276 53.412 52.037 0.165 0.000 0.627 71 A CB -0.371 18.642 19.000 0.022 0.000 0.815 71 A HN 0.460 nan 8.150 nan 0.000 0.443 72 Q N -0.267 119.587 119.800 0.091 0.000 2.119 72 Q HA -0.095 4.246 4.340 0.001 0.000 0.201 72 Q C 2.372 178.466 176.000 0.156 0.000 0.972 72 Q CA 1.598 57.446 55.803 0.075 0.000 0.847 72 Q CB -0.161 28.546 28.738 -0.051 0.000 0.903 72 Q HN 0.658 nan 8.270 nan 0.000 0.433 73 S N 0.243 116.050 115.700 0.179 0.000 2.383 73 S HA -0.159 4.312 4.470 0.001 0.000 0.227 73 S C 1.216 175.932 174.600 0.193 0.000 1.026 73 S CA 0.873 59.207 58.200 0.223 0.000 0.981 73 S CB -0.340 63.047 63.200 0.313 0.000 0.818 73 S HN 0.494 nan 8.310 nan 0.000 0.472 74 W N 1.308 122.681 121.300 0.122 0.000 2.358 74 W HA -0.129 4.532 4.660 0.001 0.000 0.303 74 W C 1.734 178.290 176.519 0.061 0.000 1.208 74 W CA 1.064 58.478 57.345 0.115 0.000 1.274 74 W CB -0.555 29.012 29.460 0.179 0.000 1.138 74 W HN 0.264 nan 8.180 nan 0.000 0.515 75 Y N -0.636 119.750 120.300 0.143 0.000 2.274 75 Y HA -0.222 4.328 4.550 0.001 0.000 0.290 75 Y C 2.430 178.232 175.900 -0.164 0.000 1.145 75 Y CA 1.890 59.973 58.100 -0.030 0.000 1.203 75 Y CB -0.966 37.546 38.460 0.087 0.000 0.984 75 Y HN -0.230 nan 8.280 nan 0.000 0.533 76 V N -0.445 119.479 119.914 0.015 0.000 2.283 76 V HA -0.269 3.852 4.120 0.001 0.000 0.243 76 V C 2.201 178.168 176.094 -0.211 0.000 1.039 76 V CA 1.659 63.925 62.300 -0.057 0.000 1.016 76 V CB -0.643 31.166 31.823 -0.023 0.000 0.650 76 V HN 0.324 nan 8.190 nan 0.000 0.449 77 L N -0.098 120.884 121.223 -0.401 0.000 2.093 77 L HA -0.154 4.187 4.340 0.001 0.000 0.208 77 L C 2.569 178.952 176.870 -0.812 0.000 1.085 77 L CA 1.605 55.976 54.840 -0.781 0.000 0.755 77 L CB -0.443 40.760 42.059 -1.426 0.000 0.904 77 L HN 0.368 nan 8.230 nan 0.000 0.435 78 E N -0.278 119.479 120.200 -0.738 0.000 2.274 78 E HA -0.124 4.227 4.350 0.001 0.000 0.194 78 E C 2.135 178.539 176.600 -0.326 0.000 0.996 78 E CA 1.070 57.181 56.400 -0.482 0.000 0.840 78 E CB 0.058 29.072 29.700 -1.144 0.000 0.772 78 E HN 0.224 nan 8.360 nan 0.000 0.491 79 S N -0.177 115.356 115.700 -0.279 0.000 2.368 79 S HA -0.017 4.453 4.470 0.001 0.000 0.224 79 S C 1.872 176.419 174.600 -0.089 0.000 1.029 79 S CA 0.970 59.090 58.200 -0.134 0.000 0.988 79 S CB -0.203 62.963 63.200 -0.057 0.000 0.838 79 S HN 0.303 nan 8.310 nan 0.000 0.462 80 I N 1.037 121.538 120.570 -0.114 0.000 2.202 80 I HA -0.172 3.998 4.170 0.001 0.000 0.242 80 I C 2.753 178.826 176.117 -0.073 0.000 1.091 80 I CA 1.077 62.333 61.300 -0.074 0.000 1.368 80 I CB -0.271 37.684 38.000 -0.075 0.000 1.058 80 I HN 0.203 nan 8.210 nan 0.000 0.410 81 R N 0.978 121.436 120.500 -0.071 0.000 2.083 81 R HA -0.185 4.155 4.340 0.001 0.000 0.237 81 R C 2.482 178.749 176.300 -0.055 0.000 1.137 81 R CA 1.669 57.752 56.100 -0.028 0.000 0.951 81 R CB -0.116 30.232 30.300 0.080 0.000 0.851 81 R HN 0.278 nan 8.270 nan 0.000 0.434 82 R N -0.941 119.522 120.500 -0.061 0.000 2.092 82 R HA -0.053 4.287 4.340 0.001 0.000 0.231 82 R C 2.206 178.484 176.300 -0.036 0.000 1.119 82 R CA 1.783 57.853 56.100 -0.049 0.000 0.970 82 R CB -0.199 30.071 30.300 -0.049 0.000 0.864 82 R HN 0.284 nan 8.270 nan 0.000 0.440 83 T N 0.531 115.064 114.554 -0.034 0.000 2.777 83 T HA -0.077 4.274 4.350 0.001 0.000 0.266 83 T C 1.957 176.567 174.700 -0.150 0.000 1.040 83 T CA 1.152 63.239 62.100 -0.022 0.000 1.141 83 T CB -0.077 68.811 68.868 0.034 0.000 0.868 83 T HN -0.006 nan 8.240 nan 0.000 0.444 84 V N 1.638 121.458 119.914 -0.157 0.000 2.453 84 V HA -0.089 4.031 4.120 0.001 0.000 0.247 84 V C 2.885 178.879 176.094 -0.167 0.000 1.048 84 V CA 1.444 63.623 62.300 -0.203 0.000 1.049 84 V CB -1.167 30.568 31.823 -0.146 0.000 0.672 84 V HN 0.506 nan 8.190 nan 0.000 0.457 85 A N 1.004 123.757 122.820 -0.110 0.000 1.908 85 A HA -0.239 4.082 4.320 0.001 0.000 0.218 85 A C 2.522 180.059 177.584 -0.078 0.000 1.181 85 A CA 2.417 54.402 52.037 -0.086 0.000 0.627 85 A CB -0.812 18.150 19.000 -0.062 0.000 0.818 85 A HN 0.697 nan 8.150 nan 0.000 0.445 86 S N -0.520 115.142 115.700 -0.064 0.000 2.447 86 S HA 0.229 4.699 4.470 0.001 0.000 0.233 86 S C 1.532 176.110 174.600 -0.037 0.000 1.006 86 S CA 0.968 59.156 58.200 -0.020 0.000 0.957 86 S CB -0.314 62.910 63.200 0.040 0.000 0.773 86 S HN 0.962 nan 8.310 nan 0.000 0.507 87 A N 0.216 122.949 122.820 -0.145 0.000 2.379 87 A HA 0.656 4.977 4.320 0.001 0.000 0.236 87 A C 1.607 179.086 177.584 -0.175 0.000 1.272 87 A CA 0.284 52.192 52.037 -0.215 0.000 0.886 87 A CB -0.871 17.798 19.000 -0.551 0.000 0.962 87 A HN 1.385 nan 8.150 nan 0.000 0.504 88 G N -1.655 107.069 108.800 -0.126 0.000 2.217 88 G HA2 -0.099 3.862 3.960 0.001 0.000 0.246 88 G HA3 -0.099 3.862 3.960 0.001 0.000 0.246 88 G C 0.837 175.662 174.900 -0.125 0.000 0.990 88 G CA 0.294 45.327 45.100 -0.111 0.000 0.627 88 G HN 1.371 nan 8.290 nan 0.000 0.522 89 G N -1.081 107.628 108.800 -0.153 0.000 2.532 89 G HA2 0.656 4.616 3.960 0.001 0.000 0.291 89 G HA3 0.656 4.616 3.960 0.001 0.000 0.291 89 G C -0.172 174.663 174.900 -0.109 0.000 1.349 89 G CA 0.152 45.166 45.100 -0.144 0.000 1.038 89 G HN 0.530 nan 8.290 nan 0.000 0.518 93 D N 2.050 122.503 120.400 0.090 0.000 2.289 93 D HA 0.161 4.802 4.640 0.001 0.000 0.207 93 D C 0.330 176.701 176.300 0.119 0.000 0.966 93 D CA 0.654 54.703 54.000 0.083 0.000 0.868 93 D CB 0.339 41.125 40.800 -0.023 0.000 0.943 93 D HN 0.361 nan 8.370 nan 0.000 0.514 94 V N 3.362 123.362 119.914 0.144 0.000 2.326 94 V HA 0.001 4.121 4.120 0.001 0.000 0.249 94 V C 1.612 177.839 176.094 0.222 0.000 1.114 94 V CA -0.045 62.362 62.300 0.178 0.000 1.028 94 V CB -0.229 31.720 31.823 0.210 0.000 1.170 94 V HN 0.035 nan 8.190 nan 0.000 0.494 95 I N 1.608 122.277 120.570 0.166 0.000 2.716 95 I HA 0.204 4.374 4.170 0.001 0.000 0.259 95 I C 0.994 177.151 176.117 0.067 0.000 1.172 95 I CA 0.974 62.347 61.300 0.122 0.000 1.478 95 I CB -0.160 37.919 38.000 0.132 0.000 1.104 95 I HN 0.438 nan 8.210 nan 0.000 0.439 96 K N 1.723 122.172 120.400 0.081 0.000 2.443 96 K HA 0.660 4.980 4.320 0.001 0.000 0.252 96 K C -1.711 174.928 176.600 0.064 0.000 0.933 96 K CA -0.622 55.697 56.287 0.054 0.000 0.792 96 K CB 1.903 34.440 32.500 0.061 0.000 1.185 96 K HN 0.162 nan 8.250 nan 0.000 0.425 97 L N 3.861 125.108 121.223 0.040 0.000 2.386 97 L HA 0.532 4.873 4.340 0.001 0.000 0.271 97 L C -0.879 175.993 176.870 0.003 0.000 0.993 97 L CA -1.325 53.545 54.840 0.051 0.000 0.819 97 L CB 2.185 44.296 42.059 0.088 0.000 1.294 97 L HN 0.336 nan 8.230 nan 0.000 0.414 98 V N 2.637 122.527 119.914 -0.040 0.000 2.417 98 V HA 0.429 4.549 4.120 0.001 0.000 0.291 98 V C -0.554 175.332 176.094 -0.347 0.000 1.024 98 V CA -0.557 61.624 62.300 -0.197 0.000 0.861 98 V CB 1.712 33.417 31.823 -0.197 0.000 0.985 98 V HN 0.747 nan 8.190 nan 0.000 0.436 99 Q N 3.781 123.328 119.800 -0.423 0.000 2.309 99 Q HA 0.563 4.903 4.340 0.001 0.000 0.270 99 Q C -1.801 173.996 176.000 -0.337 0.000 1.023 99 Q CA -0.379 55.221 55.803 -0.338 0.000 0.758 99 Q CB 2.343 31.031 28.738 -0.084 0.000 1.247 99 Q HN 0.730 nan 8.270 nan 0.000 0.455 100 Y N 1.893 122.115 120.300 -0.129 0.000 2.331 100 Y HA 0.584 5.134 4.550 0.001 0.000 0.338 100 Y C -0.586 175.192 175.900 -0.203 0.000 0.992 100 Y CA -0.731 57.349 58.100 -0.033 0.000 1.121 100 Y CB 0.908 39.342 38.460 -0.045 0.000 1.184 100 Y HN 0.475 nan 8.280 nan 0.000 0.469 101 F N 1.253 121.283 119.950 0.132 0.000 2.561 101 F HA 0.538 5.065 4.527 0.001 0.000 0.321 101 F C 1.151 177.017 175.800 0.110 0.000 1.065 101 F CA -1.119 56.946 58.000 0.109 0.000 0.934 101 F CB 1.978 41.046 39.000 0.114 0.000 1.215 101 F HN 0.416 nan 8.300 nan 0.000 0.471 102 R N 0.177 120.852 120.500 0.291 0.000 2.127 102 R HA 0.047 4.388 4.340 0.001 0.000 0.217 102 R C -0.069 176.343 176.300 0.186 0.000 1.074 102 R CA 0.688 56.907 56.100 0.198 0.000 0.991 102 R CB 0.071 30.459 30.300 0.148 0.000 0.895 102 R HN 0.368 nan 8.270 nan 0.000 0.450 103 N N 0.412 119.263 118.700 0.252 0.000 2.549 103 N HA 0.113 4.854 4.740 0.001 0.000 0.281 103 N C 0.367 175.909 175.510 0.053 0.000 1.084 103 N CA -0.126 52.961 53.050 0.062 0.000 0.862 103 N CB 1.426 39.807 38.487 -0.176 0.000 1.333 103 N HN -0.039 nan 8.380 nan 0.000 0.523 104 L N 1.248 122.459 121.223 -0.021 0.000 2.349 104 L HA -0.124 4.216 4.340 0.001 0.000 0.220 104 L C 0.742 177.569 176.870 -0.072 0.000 1.130 104 L CA 0.870 55.620 54.840 -0.149 0.000 0.791 104 L CB 0.031 41.982 42.059 -0.180 0.000 0.918 104 L HN 0.466 nan 8.230 nan 0.000 0.444 105 D N -1.005 119.352 120.400 -0.072 0.000 2.351 105 D HA -0.169 4.471 4.640 0.001 0.000 0.216 105 D C 1.640 178.013 176.300 0.121 0.000 0.968 105 D CA 1.128 55.115 54.000 -0.021 0.000 0.899 105 D CB -0.152 40.605 40.800 -0.073 0.000 0.907 105 D HN 0.524 nan 8.370 nan 0.000 0.514 106 H N -1.494 117.725 119.070 0.249 0.000 2.548 106 H HA 0.063 4.619 4.556 0.001 0.000 0.265 106 H C 1.515 177.094 175.328 0.418 0.000 0.969 106 H CA -0.318 55.974 56.048 0.407 0.000 1.155 106 H CB 0.146 30.159 29.762 0.418 0.000 1.394 106 H HN 0.026 nan 8.280 nan 0.000 0.570 107 F N 2.761 122.780 119.950 0.116 0.000 2.063 107 F HA -0.160 4.367 4.527 0.001 0.000 0.298 107 F C -0.969 174.937 175.800 0.175 0.000 1.109 107 F CA 1.060 59.061 58.000 0.002 0.000 1.212 107 F CB -0.988 37.852 39.000 -0.268 0.000 0.973 107 F HN 0.069 nan 8.300 nan 0.000 0.480 108 P HA -0.209 nan 4.420 nan 0.000 0.216 108 P C 1.211 178.376 177.300 -0.225 0.000 1.150 108 P CA 2.009 64.993 63.100 -0.193 0.000 0.843 108 P CB -0.334 31.241 31.700 -0.208 0.000 0.787 109 Y N -2.448 117.884 120.300 0.053 0.000 2.133 109 Y HA -0.222 4.329 4.550 0.001 0.000 0.287 109 Y C 2.637 178.572 175.900 0.059 0.000 1.134 109 Y CA 1.380 59.527 58.100 0.079 0.000 1.133 109 Y CB -1.409 37.132 38.460 0.135 0.000 0.987 109 Y HN -0.072 nan 8.280 nan 0.000 0.502 110 Y N 0.428 120.839 120.300 0.186 0.000 2.165 110 Y HA -0.311 4.240 4.550 0.001 0.000 0.286 110 Y C 2.739 178.608 175.900 -0.050 0.000 1.155 110 Y CA 1.508 59.680 58.100 0.120 0.000 1.164 110 Y CB -0.701 37.955 38.460 0.325 0.000 0.978 110 Y HN 0.133 nan 8.280 nan 0.000 0.513 111 S N 0.330 115.739 115.700 -0.486 0.000 2.406 111 S HA -0.196 4.274 4.470 0.001 0.000 0.228 111 S C 2.321 176.744 174.600 -0.295 0.000 1.020 111 S CA 1.050 58.901 58.200 -0.582 0.000 0.965 111 S CB -0.614 62.102 63.200 -0.806 0.000 0.798 111 S HN 0.643 nan 8.310 nan 0.000 0.488 112 R N 0.517 120.909 120.500 -0.180 0.000 2.091 112 R HA -0.076 4.264 4.340 0.001 0.000 0.238 112 R C 1.971 178.266 176.300 -0.009 0.000 1.136 112 R CA 2.031 58.096 56.100 -0.059 0.000 0.959 112 R CB -0.608 29.690 30.300 -0.003 0.000 0.856 112 R HN 0.444 nan 8.270 nan 0.000 0.437 113 V N 0.983 120.886 119.914 -0.019 0.000 2.379 113 V HA -0.149 3.971 4.120 0.001 0.000 0.245 113 V C 2.597 178.737 176.094 0.078 0.000 1.044 113 V CA 1.931 64.284 62.300 0.089 0.000 1.036 113 V CB -0.745 31.164 31.823 0.144 0.000 0.664 113 V HN 0.394 nan 8.190 nan 0.000 0.453 114 R N 0.340 120.713 120.500 -0.212 0.000 2.127 114 R HA -0.179 4.161 4.340 0.001 0.000 0.238 114 R C 2.374 178.779 176.300 0.175 0.000 1.134 114 R CA 1.490 57.532 56.100 -0.097 0.000 0.975 114 R CB -0.151 29.932 30.300 -0.362 0.000 0.865 114 R HN 0.455 nan 8.270 nan 0.000 0.447 115 K N 0.079 120.529 120.400 0.083 0.000 2.063 115 K HA -0.154 4.167 4.320 0.001 0.000 0.208 115 K C 1.964 178.645 176.600 0.136 0.000 1.048 115 K CA 1.127 57.481 56.287 0.112 0.000 0.928 115 K CB -0.125 32.404 32.500 0.047 0.000 0.713 115 K HN 0.088 nan 8.250 nan 0.000 0.442 116 L N -0.156 121.153 121.223 0.143 0.000 2.081 116 L HA -0.189 4.152 4.340 0.001 0.000 0.212 116 L C 1.908 178.754 176.870 -0.039 0.000 1.080 116 L CA 1.741 56.622 54.840 0.068 0.000 0.754 116 L CB -0.593 41.539 42.059 0.122 0.000 0.893 116 L HN 0.100 nan 8.230 nan 0.000 0.433 117 F N -3.031 116.895 119.950 -0.040 0.000 2.754 117 F HA 0.050 4.577 4.527 0.001 0.000 0.297 117 F C 0.476 176.045 175.800 -0.385 0.000 1.122 117 F CA -0.059 57.812 58.000 -0.216 0.000 1.400 117 F CB -0.091 38.734 39.000 -0.291 0.000 1.117 117 F HN -0.074 nan 8.300 nan 0.000 0.587 118 Y N 1.010 121.386 120.300 0.125 0.000 2.747 118 Y HA 0.303 4.853 4.550 0.001 0.000 0.362 118 Y C -1.569 174.352 175.900 0.035 0.000 1.026 118 Y CA -2.575 55.569 58.100 0.073 0.000 1.135 118 Y CB 0.018 38.523 38.460 0.076 0.000 1.175 118 Y HN -0.122 nan 8.280 nan 0.000 0.643 119 P HA -0.051 nan 4.420 nan 0.000 0.220 119 P C 0.189 177.530 177.300 0.068 0.000 1.152 119 P CA 1.482 64.618 63.100 0.061 0.000 0.812 119 P CB 0.828 32.532 31.700 0.007 0.000 0.792 120 D N -1.046 119.403 120.400 0.082 0.000 2.856 120 D HA 0.031 4.672 4.640 0.001 0.000 0.283 120 D C 0.893 177.246 176.300 0.087 0.000 1.051 120 D CA 0.420 54.461 54.000 0.068 0.000 0.965 120 D CB -0.046 40.782 40.800 0.047 0.000 1.201 120 D HN 0.142 nan 8.370 nan 0.000 0.474 121 Q N 1.927 121.806 119.800 0.131 0.000 2.721 121 Q HA 0.295 4.635 4.340 0.001 0.000 0.257 121 Q C -2.450 173.643 176.000 0.155 0.000 1.070 121 Q CA -1.532 54.346 55.803 0.125 0.000 0.910 121 Q CB 1.920 30.729 28.738 0.118 0.000 1.163 121 Q HN 0.152 nan 8.270 nan 0.000 0.501 122 P HA 0.012 nan 4.420 nan 0.000 0.264 122 P C -2.256 174.904 177.300 -0.234 0.000 1.179 122 P CA -0.546 62.456 63.100 -0.164 0.000 0.763 122 P CB -0.074 31.568 31.700 -0.096 0.000 0.806 123 P HA 0.155 nan 4.420 nan 0.000 0.278 123 P C -0.383 176.828 177.300 -0.147 0.000 1.266 123 P CA -0.399 62.547 63.100 -0.257 0.000 0.807 123 P CB 0.688 32.188 31.700 -0.334 0.000 1.094 124 V N 0.573 120.446 119.914 -0.067 0.000 2.811 124 V HA 0.259 4.379 4.120 0.001 0.000 0.302 124 V C 0.763 176.839 176.094 -0.029 0.000 1.063 124 V CA 0.690 62.967 62.300 -0.038 0.000 1.088 124 V CB 0.867 32.679 31.823 -0.017 0.000 0.982 124 V HN 0.744 nan 8.190 nan 0.000 0.485 125 S N 3.029 118.720 115.700 -0.015 0.000 2.547 125 S HA 0.697 5.167 4.470 0.001 0.000 0.281 125 S C -0.635 173.964 174.600 -0.002 0.000 1.118 125 S CA -0.476 57.729 58.200 0.009 0.000 0.947 125 S CB 1.733 64.959 63.200 0.042 0.000 1.053 125 S HN 0.814 nan 8.310 nan 0.000 0.482 126 T N 3.312 117.859 114.554 -0.013 0.000 2.861 126 T HA 0.654 5.005 4.350 0.001 0.000 0.287 126 T C -1.313 173.356 174.700 -0.051 0.000 1.003 126 T CA -0.525 61.549 62.100 -0.043 0.000 0.977 126 T CB 1.568 70.397 68.868 -0.064 0.000 0.996 126 T HN 0.486 nan 8.240 nan 0.000 0.448 127 V N 3.546 123.429 119.914 -0.050 0.000 2.569 127 V HA 0.733 4.853 4.120 0.001 0.000 0.301 127 V C -0.497 175.576 176.094 -0.035 0.000 1.044 127 V CA -0.781 61.513 62.300 -0.011 0.000 0.874 127 V CB 1.691 33.477 31.823 -0.061 0.000 1.002 127 V HN 0.864 nan 8.190 nan 0.000 0.424 128 V N 2.073 122.014 119.914 0.045 0.000 3.007 128 V HA 0.670 4.791 4.120 0.001 0.000 0.311 128 V C -0.757 175.453 176.094 0.192 0.000 1.120 128 V CA -0.881 61.465 62.300 0.077 0.000 0.980 128 V CB 2.004 33.887 31.823 0.099 0.000 1.033 128 V HN 0.844 nan 8.190 nan 0.000 0.429 129 Q N 1.582 121.460 119.800 0.129 0.000 2.303 129 Q HA 0.672 5.012 4.340 0.001 0.000 0.257 129 Q C -0.456 175.631 176.000 0.145 0.000 0.941 129 Q CA -0.506 55.394 55.803 0.162 0.000 0.931 129 Q CB 1.716 30.505 28.738 0.084 0.000 1.215 129 Q HN 1.085 nan 8.270 nan 0.000 0.437 130 V N 0.601 120.616 119.914 0.169 0.000 3.284 130 V HA 0.514 4.635 4.120 0.001 0.000 0.309 130 V C 0.557 176.695 176.094 0.073 0.000 1.190 130 V CA -0.313 62.051 62.300 0.108 0.000 1.038 130 V CB 1.534 33.415 31.823 0.096 0.000 1.198 130 V HN 0.812 nan 8.190 nan 0.000 0.465 131 S N -0.470 115.251 115.700 0.036 0.000 2.388 131 S HA 0.207 4.677 4.470 0.001 0.000 0.223 131 S C 0.505 175.118 174.600 0.021 0.000 1.034 131 S CA 1.026 59.241 58.200 0.026 0.000 0.963 131 S CB -0.219 62.987 63.200 0.010 0.000 0.827 131 S HN 0.859 nan 8.310 nan 0.000 0.481 135 P HA 0.076 nan 4.420 nan 0.000 0.245 135 P C -0.783 176.500 177.300 -0.028 0.000 1.203 135 P CA 0.770 63.853 63.100 -0.029 0.000 0.792 135 P CB 0.182 31.866 31.700 -0.026 0.000 0.997 136 D N -2.350 118.032 120.400 -0.029 0.000 2.779 136 D HA 0.350 4.991 4.640 0.001 0.000 0.331 136 D C 0.211 176.497 176.300 -0.023 0.000 1.331 136 D CA -0.655 53.330 54.000 -0.024 0.000 0.866 136 D CB -0.149 40.638 40.800 -0.022 0.000 1.409 136 D HN -0.191 nan 8.370 nan 0.000 0.486 137 A N -0.876 121.935 122.820 -0.016 0.000 2.239 137 A HA 0.130 4.450 4.320 0.001 0.000 0.209 137 A C 1.543 179.122 177.584 -0.009 0.000 1.171 137 A CA 1.582 53.614 52.037 -0.008 0.000 0.768 137 A CB -1.116 17.883 19.000 -0.001 0.000 0.790 137 A HN 0.648 nan 8.150 nan 0.000 0.478 138 T N -3.094 111.448 114.554 -0.021 0.000 3.100 138 T HA 0.211 4.561 4.350 0.001 0.000 0.253 138 T C 0.443 175.115 174.700 -0.046 0.000 1.118 138 T CA 0.097 62.178 62.100 -0.031 0.000 1.058 138 T CB -0.425 68.418 68.868 -0.041 0.000 0.953 138 T HN -0.034 nan 8.240 nan 0.000 0.515 139 V N 2.606 122.494 119.914 -0.043 0.000 2.479 139 V HA 0.229 4.349 4.120 0.001 0.000 0.281 139 V C 1.173 177.240 176.094 -0.044 0.000 1.031 139 V CA -0.017 62.250 62.300 -0.055 0.000 1.038 139 V CB 0.722 32.514 31.823 -0.052 0.000 0.981 139 V HN 0.465 nan 8.190 nan 0.000 0.478 140 L N 5.261 126.443 121.223 -0.069 0.000 2.515 140 L HA 0.429 4.769 4.340 0.001 0.000 0.223 140 L C 0.267 177.077 176.870 -0.100 0.000 1.079 140 L CA 0.513 55.327 54.840 -0.044 0.000 0.857 140 L CB 0.518 42.501 42.059 -0.127 0.000 1.050 140 L HN 0.533 nan 8.230 nan 0.000 0.476 141 I N -0.388 120.065 120.570 -0.195 0.000 2.656 141 I HA 0.379 4.550 4.170 0.001 0.000 0.292 141 I C -1.171 174.794 176.117 -0.254 0.000 1.144 141 I CA -0.404 60.654 61.300 -0.403 0.000 1.038 141 I CB 2.152 39.889 38.000 -0.438 0.000 1.244 141 I HN -0.031 nan 8.210 nan 0.000 0.420 142 E N 5.919 125.972 120.200 -0.245 0.000 2.275 142 E HA 0.707 5.057 4.350 0.001 0.000 0.270 142 E C -2.026 174.552 176.600 -0.037 0.000 0.882 142 E CA -0.701 55.659 56.400 -0.067 0.000 0.758 142 E CB 2.176 31.897 29.700 0.036 0.000 1.195 142 E HN 0.454 nan 8.360 nan 0.000 0.419 143 V N 3.877 123.782 119.914 -0.016 0.000 2.483 143 V HA 0.288 4.409 4.120 0.001 0.000 0.297 143 V C -0.408 175.729 176.094 0.071 0.000 1.027 143 V CA -0.770 61.525 62.300 -0.007 0.000 0.855 143 V CB 1.612 33.424 31.823 -0.017 0.000 0.995 143 V HN 0.696 nan 8.190 nan 0.000 0.424 144 E N 3.713 123.973 120.200 0.100 0.000 2.146 144 E HA 0.673 5.023 4.350 0.001 0.000 0.282 144 E C -0.487 176.178 176.600 0.110 0.000 0.989 144 E CA -0.468 56.013 56.400 0.135 0.000 0.799 144 E CB 1.512 31.328 29.700 0.194 0.000 1.088 144 E HN 0.837 nan 8.360 nan 0.000 0.397 145 A N 3.819 126.711 122.820 0.119 0.000 2.317 145 A HA 0.544 4.865 4.320 0.001 0.000 0.327 145 A C -0.513 177.144 177.584 0.122 0.000 1.178 145 A CA -0.550 51.554 52.037 0.111 0.000 0.817 145 A CB 1.719 20.774 19.000 0.092 0.000 1.189 145 A HN 0.583 nan 8.150 nan 0.000 0.489 146 T N 1.785 116.401 114.554 0.103 0.000 2.812 146 T HA 0.532 4.882 4.350 0.001 0.000 0.282 146 T C -0.631 174.105 174.700 0.059 0.000 0.990 146 T CA -0.262 61.870 62.100 0.053 0.000 0.960 146 T CB 1.160 70.066 68.868 0.064 0.000 0.948 146 T HN 0.464 nan 8.240 nan 0.000 0.438 147 V N 3.329 123.244 119.914 0.003 0.000 2.459 147 V HA 0.461 4.581 4.120 0.001 0.000 0.295 147 V C -0.911 175.242 176.094 0.097 0.000 1.029 147 V CA -1.097 61.222 62.300 0.031 0.000 0.874 147 V CB 1.644 33.420 31.823 -0.078 0.000 0.985 147 V HN 0.925 nan 8.190 nan 0.000 0.438 148 W N 7.174 128.407 121.300 -0.111 0.000 2.283 148 W HA 0.709 5.369 4.660 0.001 0.000 0.317 148 W C -1.009 175.358 176.519 -0.253 0.000 1.042 148 W CA -0.881 56.269 57.345 -0.325 0.000 1.348 148 W CB 1.293 30.524 29.460 -0.381 0.000 1.216 148 W HN 0.456 nan 8.180 nan 0.000 0.404 149 L N 10.646 131.486 121.223 -0.640 0.000 2.489 149 L HA 0.487 4.828 4.340 0.001 0.000 0.257 149 L C -2.084 174.410 176.870 -0.626 0.000 1.215 149 L CA -1.831 52.647 54.840 -0.603 0.000 0.915 149 L CB 0.408 42.256 42.059 -0.352 0.000 1.146 149 L HN 0.201 nan 8.230 nan 0.000 0.494 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.771 63.100 -0.548 0.000 0.800 150 P CB 0.000 31.338 31.700 -0.604 0.000 0.726