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 2fp2_1_B DATA FIRST_RESID 37 DATA SEQUENCE SQLAELVDAA AERLEVADPV AAFKWRAQLP IEDSGRVEQQ LAKLGEDARS DATA SEQUENCE QHIDPDYVTR VFDDQIRATE AIEYSRFSDW KLNPASAPPE PPDLSASRSA DATA SEQUENCE IDSLNNRMLS QIWSHWSLLS APScAAQLDR AKRDIVRSRH LDSLYQRALT DATA SEQUENCE TATQSYcQAL PPA 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.566 174.600 -0.056 0.000 1.055 37 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 37 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 38 Q N 2.583 122.341 119.800 -0.070 0.000 2.436 38 Q HA 0.205 4.660 4.340 0.192 0.000 0.209 38 Q C 1.129 176.894 176.000 -0.392 0.000 0.965 38 Q CA 0.929 56.657 55.803 -0.125 0.000 0.910 38 Q CB -0.182 28.538 28.738 -0.029 0.000 0.980 38 Q HN 0.686 nan 8.270 nan 0.000 0.491 39 L N -0.252 120.821 121.223 -0.250 0.000 2.628 39 L HA 0.233 4.688 4.340 0.192 0.000 0.229 39 L C 1.906 178.705 176.870 -0.119 0.000 1.137 39 L CA -0.192 54.502 54.840 -0.243 0.000 0.909 39 L CB -0.146 41.858 42.059 -0.092 0.000 1.137 39 L HN 0.161 nan 8.230 nan 0.000 0.470 40 A N 0.555 123.317 122.820 -0.096 0.000 1.902 40 A HA -0.201 4.234 4.320 0.192 0.000 0.217 40 A C 2.154 179.726 177.584 -0.021 0.000 1.181 40 A CA 1.510 53.523 52.037 -0.040 0.000 0.623 40 A CB -0.196 18.785 19.000 -0.031 0.000 0.818 40 A HN 0.430 nan 8.150 nan 0.000 0.443 41 E N -0.856 119.328 120.200 -0.027 0.000 2.110 41 E HA -0.181 4.285 4.350 0.192 0.000 0.193 41 E C 1.939 178.559 176.600 0.033 0.000 0.988 41 E CA 1.177 57.587 56.400 0.017 0.000 0.804 41 E CB -0.225 29.507 29.700 0.053 0.000 0.745 41 E HN 0.515 nan 8.360 nan 0.000 0.458 42 L N 0.548 121.777 121.223 0.011 0.000 2.027 42 L HA -0.139 4.316 4.340 0.192 0.000 0.206 42 L C 2.172 179.101 176.870 0.098 0.000 1.074 42 L CA 1.417 56.280 54.840 0.038 0.000 0.745 42 L CB -0.357 41.680 42.059 -0.037 0.000 0.898 42 L HN -0.067 nan 8.230 nan 0.000 0.433 43 V N -0.125 119.854 119.914 0.108 0.000 2.427 43 V HA -0.271 3.964 4.120 0.192 0.000 0.248 43 V C 2.327 178.460 176.094 0.063 0.000 1.051 43 V CA 1.866 64.233 62.300 0.113 0.000 1.048 43 V CB -0.779 31.087 31.823 0.073 0.000 0.666 43 V HN 0.516 nan 8.190 nan 0.000 0.456 44 D N 0.294 120.720 120.400 0.043 0.000 2.117 44 D HA -0.153 4.603 4.640 0.192 0.000 0.197 44 D C 2.148 178.478 176.300 0.049 0.000 0.987 44 D CA 1.570 55.590 54.000 0.033 0.000 0.829 44 D CB -0.147 40.666 40.800 0.022 0.000 0.961 44 D HN 0.369 nan 8.370 nan 0.000 0.460 45 A N 0.511 123.368 122.820 0.062 0.000 1.877 45 A HA -0.007 4.428 4.320 0.192 0.000 0.216 45 A C 2.384 180.015 177.584 0.079 0.000 1.186 45 A CA 2.356 54.437 52.037 0.073 0.000 0.620 45 A CB -1.164 17.887 19.000 0.084 0.000 0.822 45 A HN 0.308 nan 8.150 nan 0.000 0.443 46 A N -0.139 122.731 122.820 0.083 0.000 1.883 46 A HA 0.082 4.517 4.320 0.192 0.000 0.217 46 A C 2.523 180.147 177.584 0.068 0.000 1.186 46 A CA 2.437 54.517 52.037 0.072 0.000 0.624 46 A CB -1.071 17.983 19.000 0.091 0.000 0.822 46 A HN 1.108 nan 8.150 nan 0.000 0.444 47 A N -0.691 122.171 122.820 0.069 0.000 1.898 47 A HA -0.151 4.284 4.320 0.192 0.000 0.216 47 A C 2.036 179.682 177.584 0.102 0.000 1.181 47 A CA 1.721 53.812 52.037 0.090 0.000 0.620 47 A CB -0.560 18.479 19.000 0.064 0.000 0.819 47 A HN 0.665 nan 8.150 nan 0.000 0.442 48 E N -0.409 119.835 120.200 0.075 0.000 2.085 48 E HA -0.243 4.222 4.350 0.192 0.000 0.194 48 E C 2.292 178.946 176.600 0.091 0.000 0.994 48 E CA 1.238 57.681 56.400 0.071 0.000 0.801 48 E CB -0.136 29.599 29.700 0.058 0.000 0.743 48 E HN 0.566 nan 8.360 nan 0.000 0.453 49 R N 0.233 120.789 120.500 0.093 0.000 2.090 49 R HA -0.076 4.379 4.340 0.192 0.000 0.228 49 R C 2.538 178.900 176.300 0.104 0.000 1.110 49 R CA 0.754 56.911 56.100 0.096 0.000 0.973 49 R CB -0.158 30.201 30.300 0.099 0.000 0.869 49 R HN 0.260 nan 8.270 nan 0.000 0.440 50 L N 0.687 121.981 121.223 0.118 0.000 2.079 50 L HA -0.195 4.260 4.340 0.192 0.000 0.210 50 L C 2.076 179.109 176.870 0.271 0.000 1.081 50 L CA 1.601 56.522 54.840 0.134 0.000 0.752 50 L CB -0.373 41.772 42.059 0.144 0.000 0.896 50 L HN 0.291 nan 8.230 nan 0.000 0.433 51 E N -0.548 119.836 120.200 0.306 0.000 2.265 51 E HA -0.157 4.309 4.350 0.192 0.000 0.196 51 E C 2.082 178.795 176.600 0.188 0.000 0.996 51 E CA 0.843 57.405 56.400 0.271 0.000 0.832 51 E CB 0.034 29.790 29.700 0.093 0.000 0.756 51 E HN 0.338 nan 8.360 nan 0.000 0.491 52 V N 1.056 121.055 119.914 0.141 0.000 2.913 52 V HA -0.188 4.048 4.120 0.192 0.000 0.260 52 V C 2.242 178.405 176.094 0.116 0.000 1.098 52 V CA 1.300 63.665 62.300 0.109 0.000 1.121 52 V CB -0.612 31.259 31.823 0.080 0.000 0.714 52 V HN 0.285 nan 8.190 nan 0.000 0.487 53 A N -0.109 122.783 122.820 0.121 0.000 1.978 53 A HA -0.267 4.168 4.320 0.192 0.000 0.220 53 A C 2.112 179.786 177.584 0.149 0.000 1.170 53 A CA 2.013 54.103 52.037 0.089 0.000 0.636 53 A CB -0.456 18.553 19.000 0.014 0.000 0.810 53 A HN 0.523 nan 8.150 nan 0.000 0.448 54 D N -0.494 120.027 120.400 0.202 0.000 2.077 54 D HA -0.102 4.653 4.640 0.192 0.000 0.193 54 D C -0.441 176.031 176.300 0.286 0.000 0.989 54 D CA 1.931 56.083 54.000 0.254 0.000 0.831 54 D CB -1.102 39.841 40.800 0.238 0.000 0.979 54 D HN 0.323 nan 8.370 nan 0.000 0.449 55 P HA -0.067 nan 4.420 nan 0.000 0.220 55 P C 1.862 179.306 177.300 0.240 0.000 1.148 55 P CA 0.692 63.913 63.100 0.203 0.000 0.803 55 P CB 0.147 31.927 31.700 0.133 0.000 0.782 56 V N 0.911 120.950 119.914 0.209 0.000 2.307 56 V HA -0.196 4.039 4.120 0.192 0.000 0.245 56 V C 2.839 179.137 176.094 0.340 0.000 1.045 56 V CA 2.154 64.579 62.300 0.208 0.000 1.024 56 V CB -1.610 30.283 31.823 0.117 0.000 0.651 56 V HN 0.096 nan 8.190 nan 0.000 0.449 57 A N 0.138 123.177 122.820 0.365 0.000 1.883 57 A HA -0.195 4.240 4.320 0.192 0.000 0.217 57 A C 2.450 180.533 177.584 0.831 0.000 1.186 57 A CA 2.383 54.777 52.037 0.594 0.000 0.624 57 A CB -0.981 18.308 19.000 0.481 0.000 0.822 57 A HN 0.586 nan 8.150 nan 0.000 0.444 58 A N -1.222 121.981 122.820 0.639 0.000 1.892 58 A HA -0.143 4.292 4.320 0.192 0.000 0.218 58 A C 2.110 179.868 177.584 0.291 0.000 1.188 58 A CA 1.815 54.010 52.037 0.264 0.000 0.631 58 A CB -0.825 18.246 19.000 0.117 0.000 0.822 58 A HN 0.737 nan 8.150 nan 0.000 0.447 59 F N 0.622 120.695 119.950 0.205 0.000 2.102 59 F HA -0.168 4.475 4.527 0.193 0.000 0.298 59 F C 2.191 178.119 175.800 0.213 0.000 1.105 59 F CA 2.263 60.361 58.000 0.163 0.000 1.239 59 F CB -0.111 38.965 39.000 0.126 0.000 0.991 59 F HN 0.132 nan 8.300 nan 0.000 0.474 60 K N -0.398 120.295 120.400 0.488 0.000 2.148 60 K HA -0.225 4.211 4.320 0.192 0.000 0.204 60 K C 2.111 178.966 176.600 0.425 0.000 1.050 60 K CA 1.350 57.898 56.287 0.434 0.000 0.942 60 K CB -0.648 32.148 32.500 0.493 0.000 0.724 60 K HN 0.530 nan 8.250 nan 0.000 0.446 61 W N 2.630 124.083 121.300 0.256 0.000 2.354 61 W HA -0.184 4.591 4.660 0.192 0.000 0.315 61 W C 1.935 178.366 176.519 -0.147 0.000 1.206 61 W CA 1.378 58.662 57.345 -0.101 0.000 1.290 61 W CB -0.190 29.117 29.460 -0.256 0.000 1.152 61 W HN 0.009 nan 8.180 nan 0.000 0.489 62 R N 0.842 121.331 120.500 -0.018 0.000 2.096 62 R HA -0.141 4.315 4.340 0.192 0.000 0.235 62 R C 2.117 178.263 176.300 -0.256 0.000 1.127 62 R CA 1.963 57.959 56.100 -0.173 0.000 0.968 62 R CB -0.653 29.553 30.300 -0.157 0.000 0.861 62 R HN 0.105 nan 8.270 nan 0.000 0.440 63 A N 0.231 122.876 122.820 -0.292 0.000 2.218 63 A HA 0.023 4.459 4.320 0.192 0.000 0.209 63 A C 0.346 177.849 177.584 -0.136 0.000 1.168 63 A CA 0.267 52.146 52.037 -0.264 0.000 0.804 63 A CB 0.075 18.831 19.000 -0.407 0.000 0.834 63 A HN 0.555 nan 8.150 nan 0.000 0.482 64 Q N -1.159 118.569 119.800 -0.121 0.000 2.451 64 Q HA -0.174 4.281 4.340 0.192 0.000 0.305 64 Q C -0.897 175.124 176.000 0.036 0.000 1.345 64 Q CA 0.457 56.219 55.803 -0.069 0.000 0.854 64 Q CB -1.853 26.808 28.738 -0.128 0.000 1.162 64 Q HN 0.663 nan 8.270 nan 0.000 0.440 65 L N 0.356 121.645 121.223 0.109 0.000 2.343 65 L HA 0.520 4.976 4.340 0.192 0.000 0.275 65 L C -1.674 175.287 176.870 0.152 0.000 1.056 65 L CA -2.276 52.641 54.840 0.127 0.000 0.804 65 L CB 0.497 42.653 42.059 0.161 0.000 1.203 65 L HN -0.087 nan 8.230 nan 0.000 0.440 66 P HA 0.099 nan 4.420 nan 0.000 0.269 66 P C 0.669 177.950 177.300 -0.032 0.000 1.217 66 P CA -0.028 63.100 63.100 0.047 0.000 0.783 66 P CB 0.846 32.570 31.700 0.040 0.000 0.898 67 I N -0.289 120.176 120.570 -0.176 0.000 2.277 67 I HA -0.095 4.190 4.170 0.192 0.000 0.243 67 I C 0.970 176.954 176.117 -0.222 0.000 1.094 67 I CA 1.171 62.261 61.300 -0.350 0.000 1.393 67 I CB -0.193 37.321 38.000 -0.810 0.000 1.078 67 I HN 0.369 nan 8.210 nan 0.000 0.417 68 E N 1.767 121.883 120.200 -0.140 0.000 2.259 68 E HA 0.049 4.515 4.350 0.192 0.000 0.281 68 E C -0.598 175.988 176.600 -0.023 0.000 1.037 68 E CA -0.008 56.353 56.400 -0.064 0.000 0.854 68 E CB 0.782 30.482 29.700 -0.001 0.000 1.051 68 E HN 0.022 nan 8.360 nan 0.000 0.409 69 D N 2.243 122.633 120.400 -0.017 0.000 2.404 69 D HA 0.037 4.792 4.640 0.192 0.000 0.267 69 D C 0.764 177.065 176.300 0.001 0.000 1.194 69 D CA -0.267 53.733 54.000 -0.000 0.000 0.910 69 D CB 0.763 41.565 40.800 0.004 0.000 1.090 69 D HN 0.375 nan 8.370 nan 0.000 0.511 70 S N 1.159 116.863 115.700 0.006 0.000 2.399 70 S HA -0.101 4.484 4.470 0.192 0.000 0.231 70 S C 2.050 176.653 174.600 0.004 0.000 1.022 70 S CA 1.076 59.280 58.200 0.007 0.000 0.983 70 S CB -0.281 62.925 63.200 0.010 0.000 0.803 70 S HN 0.394 nan 8.310 nan 0.000 0.480 71 G N 2.282 111.085 108.800 0.004 0.000 2.421 71 G HA2 -0.234 3.841 3.960 0.192 0.000 0.216 71 G HA3 -0.234 3.841 3.960 0.192 0.000 0.216 71 G C 1.599 176.497 174.900 -0.004 0.000 1.171 71 G CA 0.885 45.986 45.100 0.001 0.000 0.775 71 G HN 0.553 nan 8.290 nan 0.000 0.543 72 R N 0.396 120.894 120.500 -0.003 0.000 2.092 72 R HA 0.032 4.487 4.340 0.192 0.000 0.231 72 R C 2.518 178.812 176.300 -0.009 0.000 1.119 72 R CA 1.495 57.591 56.100 -0.008 0.000 0.970 72 R CB -0.964 29.332 30.300 -0.006 0.000 0.864 72 R HN 0.211 nan 8.270 nan 0.000 0.440 73 V N 1.054 120.966 119.914 -0.004 0.000 2.295 73 V HA -0.236 3.999 4.120 0.192 0.000 0.246 73 V C 2.067 178.157 176.094 -0.007 0.000 1.049 73 V CA 2.338 64.639 62.300 0.001 0.000 1.024 73 V CB -0.518 31.309 31.823 0.008 0.000 0.648 73 V HN 0.425 nan 8.190 nan 0.000 0.447 74 E N -0.428 119.768 120.200 -0.007 0.000 2.051 74 E HA -0.273 4.192 4.350 0.192 0.000 0.192 74 E C 2.346 178.932 176.600 -0.024 0.000 0.991 74 E CA 1.335 57.728 56.400 -0.012 0.000 0.799 74 E CB -0.235 29.460 29.700 -0.007 0.000 0.748 74 E HN 0.571 nan 8.360 nan 0.000 0.449 75 Q N 0.915 120.701 119.800 -0.025 0.000 2.045 75 Q HA -0.292 4.163 4.340 0.192 0.000 0.206 75 Q C 2.114 178.082 176.000 -0.053 0.000 0.991 75 Q CA 1.838 57.620 55.803 -0.034 0.000 0.851 75 Q CB -0.024 28.697 28.738 -0.028 0.000 0.911 75 Q HN 0.408 nan 8.270 nan 0.000 0.418 76 Q N -0.108 119.658 119.800 -0.058 0.000 2.046 76 Q HA -0.102 4.353 4.340 0.192 0.000 0.200 76 Q C 2.347 178.265 176.000 -0.137 0.000 0.975 76 Q CA 1.295 57.038 55.803 -0.100 0.000 0.836 76 Q CB -0.043 28.643 28.738 -0.087 0.000 0.896 76 Q HN 0.399 nan 8.270 nan 0.000 0.428 77 L N 0.085 121.255 121.223 -0.088 0.000 2.141 77 L HA -0.147 4.308 4.340 0.192 0.000 0.209 77 L C 2.473 179.296 176.870 -0.078 0.000 1.094 77 L CA 0.746 55.538 54.840 -0.080 0.000 0.763 77 L CB -0.548 41.498 42.059 -0.021 0.000 0.908 77 L HN 0.217 nan 8.230 nan 0.000 0.437 78 A N 0.384 123.166 122.820 -0.064 0.000 1.877 78 A HA -0.257 4.178 4.320 0.192 0.000 0.216 78 A C 2.400 179.939 177.584 -0.076 0.000 1.186 78 A CA 2.015 54.017 52.037 -0.057 0.000 0.620 78 A CB -0.428 18.547 19.000 -0.043 0.000 0.822 78 A HN 0.325 nan 8.150 nan 0.000 0.443 79 K N -0.361 119.984 120.400 -0.091 0.000 2.026 79 K HA -0.050 4.385 4.320 0.192 0.000 0.208 79 K C 1.893 178.416 176.600 -0.128 0.000 1.048 79 K CA 1.411 57.639 56.287 -0.099 0.000 0.929 79 K CB -0.314 32.127 32.500 -0.098 0.000 0.713 79 K HN 0.449 nan 8.250 nan 0.000 0.439 80 L N 0.123 121.235 121.223 -0.185 0.000 2.093 80 L HA -0.069 4.386 4.340 0.192 0.000 0.208 80 L C 2.577 179.363 176.870 -0.140 0.000 1.085 80 L CA 1.229 55.928 54.840 -0.234 0.000 0.755 80 L CB -0.669 41.105 42.059 -0.475 0.000 0.904 80 L HN 0.450 nan 8.230 nan 0.000 0.435 81 G N -0.377 108.361 108.800 -0.104 0.000 2.440 81 G HA2 -0.322 3.753 3.960 0.192 0.000 0.218 81 G HA3 -0.322 3.753 3.960 0.192 0.000 0.218 81 G C 1.487 176.340 174.900 -0.078 0.000 1.154 81 G CA 0.854 45.916 45.100 -0.063 0.000 0.767 81 G HN 0.288 nan 8.290 nan 0.000 0.552 82 E N 1.036 121.184 120.200 -0.087 0.000 2.107 82 E HA -0.064 4.402 4.350 0.192 0.000 0.191 82 E C 2.013 178.542 176.600 -0.119 0.000 0.982 82 E CA 1.134 57.478 56.400 -0.094 0.000 0.809 82 E CB -0.269 29.384 29.700 -0.079 0.000 0.756 82 E HN 0.302 nan 8.360 nan 0.000 0.459 83 D N 0.066 120.396 120.400 -0.117 0.000 2.117 83 D HA -0.126 4.630 4.640 0.192 0.000 0.197 83 D C 1.749 177.944 176.300 -0.174 0.000 0.987 83 D CA 1.489 55.413 54.000 -0.127 0.000 0.829 83 D CB -0.446 40.296 40.800 -0.096 0.000 0.961 83 D HN 0.298 nan 8.370 nan 0.000 0.460 84 A N 1.252 123.982 122.820 -0.149 0.000 1.865 84 A HA -0.210 4.225 4.320 0.192 0.000 0.217 84 A C 2.221 179.653 177.584 -0.254 0.000 1.191 84 A CA 1.472 53.403 52.037 -0.177 0.000 0.623 84 A CB -0.547 18.409 19.000 -0.075 0.000 0.826 84 A HN 0.099 nan 8.150 nan 0.000 0.444 85 R N -0.098 120.281 120.500 -0.201 0.000 2.091 85 R HA -0.149 4.307 4.340 0.192 0.000 0.238 85 R C 2.691 178.769 176.300 -0.371 0.000 1.136 85 R CA 1.832 57.797 56.100 -0.224 0.000 0.959 85 R CB -0.396 29.816 30.300 -0.146 0.000 0.856 85 R HN 0.730 nan 8.270 nan 0.000 0.437 86 S N 0.243 115.738 115.700 -0.342 0.000 2.423 86 S HA -0.163 4.423 4.470 0.192 0.000 0.231 86 S C 1.622 175.863 174.600 -0.598 0.000 1.014 86 S CA 0.994 58.955 58.200 -0.398 0.000 0.965 86 S CB 0.058 63.119 63.200 -0.232 0.000 0.785 86 S HN 0.362 nan 8.310 nan 0.000 0.495 87 Q N -0.172 119.270 119.800 -0.596 0.000 2.319 87 Q HA 0.212 4.667 4.340 0.192 0.000 0.202 87 Q C -0.571 174.967 176.000 -0.770 0.000 0.896 87 Q CA 0.042 55.389 55.803 -0.760 0.000 0.942 87 Q CB 0.117 28.294 28.738 -0.934 0.000 1.083 87 Q HN 0.663 nan 8.270 nan 0.000 0.510 88 H N -1.258 117.551 119.070 -0.434 0.000 2.886 88 H HA -0.157 4.512 4.556 0.189 0.000 0.294 88 H C -0.593 174.444 175.328 -0.485 0.000 1.246 88 H CA 0.702 56.525 56.048 -0.375 0.000 1.142 88 H CB -2.331 27.253 29.762 -0.297 0.000 1.358 88 H HN 0.283 nan 8.280 nan 0.000 0.406 89 I N 1.263 121.562 120.570 -0.451 0.000 2.392 89 I HA 0.116 4.401 4.170 0.192 0.000 0.295 89 I C 0.567 176.505 176.117 -0.298 0.000 0.985 89 I CA -0.628 60.370 61.300 -0.505 0.000 1.221 89 I CB 1.265 39.007 38.000 -0.430 0.000 1.366 89 I HN -0.105 nan 8.210 nan 0.000 0.467 90 D N 8.519 128.735 120.400 -0.307 0.000 2.426 90 D HA 0.009 4.764 4.640 0.192 0.000 0.261 90 D C -1.326 175.031 176.300 0.095 0.000 1.245 90 D CA -1.192 52.780 54.000 -0.047 0.000 0.917 90 D CB 0.690 41.541 40.800 0.085 0.000 1.123 90 D HN 0.328 nan 8.370 nan 0.000 0.508 91 P HA -0.138 nan 4.420 nan 0.000 0.221 91 P C 0.906 178.276 177.300 0.116 0.000 1.150 91 P CA 0.784 63.923 63.100 0.065 0.000 0.800 91 P CB 0.403 32.107 31.700 0.007 0.000 0.787 92 D N -0.300 120.177 120.400 0.128 0.000 2.117 92 D HA -0.251 4.504 4.640 0.192 0.000 0.197 92 D C 2.162 178.574 176.300 0.186 0.000 0.987 92 D CA 1.118 55.197 54.000 0.133 0.000 0.829 92 D CB -1.524 39.347 40.800 0.118 0.000 0.961 92 D HN 0.208 nan 8.370 nan 0.000 0.460 93 Y N 1.655 122.042 120.300 0.145 0.000 2.145 93 Y HA -0.201 4.484 4.550 0.225 0.000 0.286 93 Y C 2.381 178.394 175.900 0.190 0.000 1.145 93 Y CA 1.635 59.845 58.100 0.182 0.000 1.148 93 Y CB -0.195 38.446 38.460 0.303 0.000 0.981 93 Y HN -0.144 nan 8.280 nan 0.000 0.507 94 V N -0.328 119.751 119.914 0.275 0.000 2.358 94 V HA -0.305 3.930 4.120 0.192 0.000 0.246 94 V C 2.268 178.502 176.094 0.234 0.000 1.047 94 V CA 2.392 64.844 62.300 0.254 0.000 1.035 94 V CB -1.058 30.943 31.823 0.297 0.000 0.658 94 V HN 0.496 nan 8.190 nan 0.000 0.452 95 T N -0.400 114.245 114.554 0.152 0.000 2.720 95 T HA -0.258 4.207 4.350 0.192 0.000 0.268 95 T C 2.039 176.796 174.700 0.095 0.000 1.037 95 T CA 1.915 64.090 62.100 0.124 0.000 1.144 95 T CB -0.267 68.645 68.868 0.073 0.000 0.864 95 T HN 0.395 nan 8.240 nan 0.000 0.444 96 R N 0.487 121.004 120.500 0.028 0.000 2.073 96 R HA -0.088 4.368 4.340 0.192 0.000 0.234 96 R C 2.364 178.628 176.300 -0.061 0.000 1.134 96 R CA 1.304 57.392 56.100 -0.021 0.000 0.952 96 R CB -0.572 29.699 30.300 -0.048 0.000 0.850 96 R HN 0.223 nan 8.270 nan 0.000 0.433 97 V N 0.515 120.336 119.914 -0.155 0.000 2.287 97 V HA -0.246 3.989 4.120 0.192 0.000 0.248 97 V C 2.022 178.009 176.094 -0.178 0.000 1.053 97 V CA 1.894 64.072 62.300 -0.203 0.000 1.027 97 V CB -0.536 31.074 31.823 -0.355 0.000 0.646 97 V HN 0.269 nan 8.190 nan 0.000 0.447 98 F N -0.006 119.930 119.950 -0.023 0.000 2.259 98 F HA -0.096 4.543 4.527 0.188 0.000 0.298 98 F C 2.294 178.089 175.800 -0.007 0.000 1.088 98 F CA 1.421 59.421 58.000 0.001 0.000 1.358 98 F CB -0.416 38.587 39.000 0.005 0.000 1.040 98 F HN 0.172 nan 8.300 nan 0.000 0.505 99 D N 0.434 120.914 120.400 0.134 0.000 2.104 99 D HA -0.173 4.582 4.640 0.192 0.000 0.194 99 D C 1.799 178.112 176.300 0.021 0.000 0.994 99 D CA 1.457 55.497 54.000 0.066 0.000 0.830 99 D CB -0.331 40.494 40.800 0.041 0.000 0.959 99 D HN 0.207 nan 8.370 nan 0.000 0.452 100 D N 0.113 120.504 120.400 -0.016 0.000 2.097 100 D HA -0.168 4.588 4.640 0.192 0.000 0.195 100 D C 2.037 178.305 176.300 -0.054 0.000 0.989 100 D CA 0.890 54.861 54.000 -0.049 0.000 0.827 100 D CB -0.348 40.400 40.800 -0.086 0.000 0.966 100 D HN 0.178 nan 8.370 nan 0.000 0.456 101 Q N 0.514 120.278 119.800 -0.060 0.000 2.096 101 Q HA -0.092 4.363 4.340 0.192 0.000 0.204 101 Q C 2.149 178.146 176.000 -0.006 0.000 0.982 101 Q CA 1.166 56.937 55.803 -0.052 0.000 0.850 101 Q CB -0.357 28.331 28.738 -0.083 0.000 0.901 101 Q HN 0.331 nan 8.270 nan 0.000 0.422 102 I N -0.364 120.226 120.570 0.034 0.000 2.202 102 I HA -0.255 4.030 4.170 0.192 0.000 0.242 102 I C 2.614 178.728 176.117 -0.004 0.000 1.091 102 I CA 1.318 62.638 61.300 0.033 0.000 1.368 102 I CB -0.299 37.737 38.000 0.060 0.000 1.058 102 I HN 0.209 nan 8.210 nan 0.000 0.410 103 R N 1.124 121.621 120.500 -0.005 0.000 2.091 103 R HA -0.187 4.268 4.340 0.192 0.000 0.238 103 R C 2.371 178.652 176.300 -0.032 0.000 1.136 103 R CA 1.661 57.754 56.100 -0.011 0.000 0.959 103 R CB -0.285 30.010 30.300 -0.008 0.000 0.856 103 R HN 0.365 nan 8.270 nan 0.000 0.437 104 A N -0.302 122.486 122.820 -0.052 0.000 1.940 104 A HA -0.148 4.288 4.320 0.192 0.000 0.219 104 A C 2.120 179.639 177.584 -0.109 0.000 1.176 104 A CA 2.044 54.031 52.037 -0.084 0.000 0.631 104 A CB -0.794 18.148 19.000 -0.097 0.000 0.814 104 A HN 0.469 nan 8.150 nan 0.000 0.446 105 T N -0.011 114.492 114.554 -0.084 0.000 2.737 105 T HA -0.125 4.340 4.350 0.192 0.000 0.265 105 T C 1.756 176.381 174.700 -0.125 0.000 1.038 105 T CA 1.620 63.666 62.100 -0.091 0.000 1.144 105 T CB -0.279 68.564 68.868 -0.041 0.000 0.866 105 T HN 0.674 nan 8.240 nan 0.000 0.434 106 E N 1.264 121.392 120.200 -0.120 0.000 2.085 106 E HA -0.093 4.372 4.350 0.192 0.000 0.194 106 E C 2.555 179.051 176.600 -0.173 0.000 0.994 106 E CA 1.003 57.277 56.400 -0.210 0.000 0.801 106 E CB -0.277 29.335 29.700 -0.146 0.000 0.743 106 E HN 0.474 nan 8.360 nan 0.000 0.453 107 A N 1.178 123.975 122.820 -0.037 0.000 1.908 107 A HA -0.216 4.220 4.320 0.192 0.000 0.218 107 A C 2.198 179.747 177.584 -0.060 0.000 1.181 107 A CA 1.338 53.389 52.037 0.023 0.000 0.627 107 A CB -0.662 18.323 19.000 -0.025 0.000 0.818 107 A HN 0.163 nan 8.150 nan 0.000 0.445 108 I N -0.498 119.975 120.570 -0.162 0.000 2.179 108 I HA -0.269 4.016 4.170 0.192 0.000 0.242 108 I C 2.519 178.534 176.117 -0.169 0.000 1.088 108 I CA 1.665 62.835 61.300 -0.217 0.000 1.357 108 I CB -0.490 37.305 38.000 -0.342 0.000 1.051 108 I HN 0.436 nan 8.210 nan 0.000 0.409 109 E N 0.064 120.148 120.200 -0.193 0.000 2.058 109 E HA -0.250 4.215 4.350 0.192 0.000 0.194 109 E C 2.212 178.653 176.600 -0.265 0.000 0.997 109 E CA 1.546 57.805 56.400 -0.236 0.000 0.801 109 E CB -0.230 29.267 29.700 -0.338 0.000 0.746 109 E HN 0.450 nan 8.360 nan 0.000 0.450 110 Y N 0.772 120.957 120.300 -0.190 0.000 2.165 110 Y HA -0.220 4.445 4.550 0.192 0.000 0.286 110 Y C 2.841 178.689 175.900 -0.087 0.000 1.155 110 Y CA 1.223 59.239 58.100 -0.141 0.000 1.164 110 Y CB -0.803 37.591 38.460 -0.110 0.000 0.978 110 Y HN -0.008 nan 8.280 nan 0.000 0.513 111 S N -0.313 115.404 115.700 0.028 0.000 2.368 111 S HA -0.173 4.412 4.470 0.192 0.000 0.225 111 S C 2.275 176.756 174.600 -0.198 0.000 1.030 111 S CA 1.025 59.188 58.200 -0.062 0.000 0.999 111 S CB -0.035 63.112 63.200 -0.088 0.000 0.844 111 S HN 0.247 nan 8.310 nan 0.000 0.459 112 R N 0.314 120.616 120.500 -0.330 0.000 2.081 112 R HA 0.028 4.484 4.340 0.192 0.000 0.235 112 R C 1.897 177.603 176.300 -0.990 0.000 1.131 112 R CA 1.075 56.649 56.100 -0.876 0.000 0.960 112 R CB -1.561 28.079 30.300 -1.100 0.000 0.856 112 R HN 0.463 nan 8.270 nan 0.000 0.436 113 F N 1.083 120.713 119.950 -0.533 0.000 2.126 113 F HA -0.196 4.446 4.527 0.193 0.000 0.299 113 F C 2.751 178.515 175.800 -0.060 0.000 1.096 113 F CA 1.423 59.372 58.000 -0.085 0.000 1.255 113 F CB -1.024 38.132 39.000 0.261 0.000 0.997 113 F HN 0.044 nan 8.300 nan 0.000 0.479 114 S N -0.065 115.688 115.700 0.088 0.000 2.353 114 S HA -0.213 4.372 4.470 0.192 0.000 0.222 114 S C 1.934 176.499 174.600 -0.058 0.000 1.035 114 S CA 1.888 60.112 58.200 0.039 0.000 1.025 114 S CB -0.459 62.748 63.200 0.011 0.000 0.902 114 S HN 0.318 nan 8.310 nan 0.000 0.440 115 D N 0.227 120.499 120.400 -0.215 0.000 2.133 115 D HA -0.112 4.644 4.640 0.192 0.000 0.195 115 D C 1.609 177.837 176.300 -0.119 0.000 0.997 115 D CA 1.066 54.936 54.000 -0.216 0.000 0.840 115 D CB -0.366 40.214 40.800 -0.367 0.000 0.947 115 D HN 0.606 nan 8.370 nan 0.000 0.452 116 W N 1.157 122.258 121.300 -0.330 0.000 2.518 116 W HA 0.087 4.862 4.660 0.192 0.000 0.273 116 W C 2.051 178.402 176.519 -0.280 0.000 1.247 116 W CA -0.085 56.896 57.345 -0.608 0.000 1.288 116 W CB -0.524 28.000 29.460 -1.560 0.000 1.107 116 W HN -0.030 nan 8.180 nan 0.000 0.586 117 K N 0.697 121.190 120.400 0.156 0.000 2.097 117 K HA -0.086 4.350 4.320 0.192 0.000 0.206 117 K C 1.944 178.647 176.600 0.171 0.000 1.049 117 K CA 0.964 57.431 56.287 0.300 0.000 0.933 117 K CB -0.757 31.910 32.500 0.279 0.000 0.717 117 K HN 0.277 nan 8.250 nan 0.000 0.442 118 L N 0.150 121.435 121.223 0.103 0.000 2.109 118 L HA -0.090 4.365 4.340 0.192 0.000 0.207 118 L C 0.775 177.690 176.870 0.076 0.000 1.086 118 L CA 0.623 55.507 54.840 0.074 0.000 0.760 118 L CB -0.110 41.975 42.059 0.043 0.000 0.910 118 L HN 0.095 nan 8.230 nan 0.000 0.437 119 N N -0.947 117.806 118.700 0.088 0.000 2.685 119 N HA 0.147 5.003 4.740 0.192 0.000 0.252 119 N C -2.199 173.360 175.510 0.081 0.000 1.261 119 N CA -1.557 51.541 53.050 0.079 0.000 0.768 119 N CB 1.205 39.730 38.487 0.063 0.000 1.304 119 N HN -0.250 nan 8.380 nan 0.000 0.536 120 P HA -0.044 nan 4.420 nan 0.000 0.223 120 P C 0.975 178.245 177.300 -0.050 0.000 1.151 120 P CA 0.659 63.803 63.100 0.073 0.000 0.787 120 P CB 0.262 32.089 31.700 0.212 0.000 0.788 121 A N 0.202 123.011 122.820 -0.020 0.000 2.070 121 A HA -0.108 4.327 4.320 0.192 0.000 0.220 121 A C 2.237 179.766 177.584 -0.092 0.000 1.159 121 A CA 1.654 53.663 52.037 -0.047 0.000 0.656 121 A CB -1.326 17.666 19.000 -0.013 0.000 0.800 121 A HN 0.213 nan 8.150 nan 0.000 0.453 122 S N -0.054 115.592 115.700 -0.089 0.000 2.489 122 S HA 0.303 4.888 4.470 0.192 0.000 0.228 122 S C 1.097 175.518 174.600 -0.299 0.000 0.995 122 S CA 0.308 58.472 58.200 -0.060 0.000 0.934 122 S CB -0.311 62.972 63.200 0.139 0.000 0.771 122 S HN 0.747 nan 8.310 nan 0.000 0.522 123 A N 3.248 125.599 122.820 -0.782 0.000 2.492 123 A HA 0.399 4.834 4.320 0.192 0.000 0.254 123 A C -2.547 174.621 177.584 -0.693 0.000 1.091 123 A CA -1.290 49.860 52.037 -1.479 0.000 0.768 123 A CB -0.318 17.642 19.000 -1.732 0.000 1.028 123 A HN 0.086 nan 8.150 nan 0.000 0.498 124 P HA 0.068 nan 4.420 nan 0.000 0.262 124 P C -1.780 175.398 177.300 -0.203 0.000 1.199 124 P CA -0.773 62.183 63.100 -0.241 0.000 0.763 124 P CB 0.424 32.057 31.700 -0.112 0.000 0.790 125 P HA -0.053 nan 4.420 nan 0.000 0.224 125 P C 0.105 177.379 177.300 -0.043 0.000 1.157 125 P CA 1.316 64.364 63.100 -0.086 0.000 0.799 125 P CB 0.602 32.263 31.700 -0.066 0.000 0.809 126 E N 0.851 121.039 120.200 -0.020 0.000 3.786 126 E HA 0.234 4.699 4.350 0.192 0.000 0.215 126 E C -2.139 174.490 176.600 0.048 0.000 1.188 126 E CA -1.511 54.899 56.400 0.016 0.000 1.248 126 E CB 0.657 30.365 29.700 0.012 0.000 1.260 126 E HN 0.378 nan 8.360 nan 0.000 0.426 127 P HA 0.192 nan 4.420 nan 0.000 0.274 127 P C -2.444 174.951 177.300 0.159 0.000 1.237 127 P CA -1.203 61.972 63.100 0.125 0.000 0.793 127 P CB 0.132 31.943 31.700 0.185 0.000 0.977 128 P HA 0.053 nan 4.420 nan 0.000 0.269 128 P C -0.303 177.040 177.300 0.073 0.000 1.215 128 P CA 0.160 63.309 63.100 0.083 0.000 0.780 128 P CB 0.358 32.085 31.700 0.044 0.000 0.898 129 D N 0.992 121.392 120.400 -0.000 0.000 2.449 129 D HA -0.056 4.699 4.640 0.192 0.000 0.236 129 D C 1.398 177.400 176.300 -0.497 0.000 1.149 129 D CA -0.250 53.620 54.000 -0.217 0.000 0.878 129 D CB 0.405 41.141 40.800 -0.106 0.000 1.198 129 D HN 0.187 nan 8.370 nan 0.000 0.446 130 L N 2.804 123.328 121.223 -1.166 0.000 2.042 130 L HA -0.252 4.203 4.340 0.192 0.000 0.210 130 L C 2.270 178.933 176.870 -0.344 0.000 1.076 130 L CA 2.053 56.435 54.840 -0.763 0.000 0.749 130 L CB -1.022 40.493 42.059 -0.906 0.000 0.893 130 L HN 0.544 nan 8.230 nan 0.000 0.432 131 S N -0.616 114.911 115.700 -0.288 0.000 2.374 131 S HA -0.246 4.339 4.470 0.192 0.000 0.227 131 S C 2.113 176.653 174.600 -0.100 0.000 1.037 131 S CA 1.259 59.374 58.200 -0.141 0.000 1.024 131 S CB -1.131 62.011 63.200 -0.097 0.000 0.861 131 S HN 0.542 nan 8.310 nan 0.000 0.456 132 A N 1.567 124.325 122.820 -0.103 0.000 1.873 132 A HA 0.057 4.492 4.320 0.192 0.000 0.215 132 A C 2.506 180.063 177.584 -0.045 0.000 1.186 132 A CA 1.716 53.720 52.037 -0.056 0.000 0.616 132 A CB -1.286 17.691 19.000 -0.039 0.000 0.823 132 A HN 0.547 nan 8.150 nan 0.000 0.442 133 S N -0.445 115.216 115.700 -0.065 0.000 2.370 133 S HA -0.176 4.409 4.470 0.192 0.000 0.226 133 S C 2.095 176.681 174.600 -0.024 0.000 1.033 133 S CA 1.509 59.690 58.200 -0.032 0.000 1.011 133 S CB -0.318 62.861 63.200 -0.035 0.000 0.852 133 S HN 0.581 nan 8.310 nan 0.000 0.457 134 R N 0.762 121.234 120.500 -0.047 0.000 2.092 134 R HA 0.025 4.480 4.340 0.192 0.000 0.231 134 R C 2.606 178.896 176.300 -0.017 0.000 1.119 134 R CA 1.363 57.444 56.100 -0.031 0.000 0.970 134 R CB -0.425 29.848 30.300 -0.045 0.000 0.864 134 R HN 0.256 nan 8.270 nan 0.000 0.440 135 S N 0.840 116.528 115.700 -0.021 0.000 2.368 135 S HA -0.154 4.432 4.470 0.192 0.000 0.225 135 S C 2.091 176.694 174.600 0.005 0.000 1.030 135 S CA 1.293 59.487 58.200 -0.009 0.000 0.999 135 S CB -0.179 63.014 63.200 -0.011 0.000 0.844 135 S HN 0.481 nan 8.310 nan 0.000 0.459 136 A N 1.376 124.202 122.820 0.009 0.000 1.908 136 A HA -0.074 4.361 4.320 0.192 0.000 0.218 136 A C 2.074 179.679 177.584 0.036 0.000 1.181 136 A CA 1.296 53.347 52.037 0.024 0.000 0.627 136 A CB -0.740 18.276 19.000 0.027 0.000 0.818 136 A HN 0.487 nan 8.150 nan 0.000 0.445 137 I N -0.129 120.462 120.570 0.034 0.000 2.226 137 I HA -0.257 4.029 4.170 0.192 0.000 0.245 137 I C 1.919 178.066 176.117 0.049 0.000 1.100 137 I CA 1.483 62.813 61.300 0.051 0.000 1.374 137 I CB -0.469 37.558 38.000 0.044 0.000 1.057 137 I HN 0.257 nan 8.210 nan 0.000 0.413 138 D N 0.597 121.011 120.400 0.023 0.000 2.116 138 D HA -0.161 4.594 4.640 0.192 0.000 0.193 138 D C 2.394 178.710 176.300 0.026 0.000 0.998 138 D CA 1.548 55.554 54.000 0.010 0.000 0.836 138 D CB -0.242 40.556 40.800 -0.004 0.000 0.951 138 D HN 0.207 nan 8.370 nan 0.000 0.449 139 S N 0.158 115.879 115.700 0.034 0.000 2.368 139 S HA -0.075 4.510 4.470 0.192 0.000 0.225 139 S C 2.208 176.849 174.600 0.070 0.000 1.030 139 S CA 0.499 58.725 58.200 0.045 0.000 0.999 139 S CB -0.205 63.018 63.200 0.039 0.000 0.844 139 S HN 0.220 nan 8.310 nan 0.000 0.459 140 L N 1.688 122.961 121.223 0.083 0.000 2.093 140 L HA -0.112 4.344 4.340 0.192 0.000 0.208 140 L C 2.206 179.180 176.870 0.174 0.000 1.085 140 L CA 0.765 55.674 54.840 0.115 0.000 0.755 140 L CB -0.657 41.469 42.059 0.111 0.000 0.904 140 L HN 0.218 nan 8.230 nan 0.000 0.435 141 N N 0.296 119.102 118.700 0.177 0.000 2.036 141 N HA -0.206 4.649 4.740 0.192 0.000 0.195 141 N C 1.597 177.218 175.510 0.185 0.000 1.037 141 N CA 1.494 54.675 53.050 0.220 0.000 0.855 141 N CB -0.602 37.878 38.487 -0.012 0.000 1.033 141 N HN 0.306 nan 8.380 nan 0.000 0.423 142 N N 0.901 119.662 118.700 0.101 0.000 2.084 142 N HA -0.081 4.775 4.740 0.192 0.000 0.190 142 N C 1.788 177.382 175.510 0.141 0.000 1.030 142 N CA 0.780 53.889 53.050 0.098 0.000 0.849 142 N CB -0.295 38.230 38.487 0.063 0.000 1.012 142 N HN 0.319 nan 8.380 nan 0.000 0.423 143 R N 0.258 120.838 120.500 0.133 0.000 2.091 143 R HA 0.021 4.476 4.340 0.192 0.000 0.238 143 R C 2.309 178.706 176.300 0.162 0.000 1.136 143 R CA 1.308 57.485 56.100 0.129 0.000 0.959 143 R CB -0.209 30.154 30.300 0.105 0.000 0.856 143 R HN 0.253 nan 8.270 nan 0.000 0.437 144 M N -0.126 119.595 119.600 0.203 0.000 2.117 144 M HA -0.167 4.428 4.480 0.192 0.000 0.262 144 M C 2.145 178.595 176.300 0.251 0.000 1.065 144 M CA 1.262 56.683 55.300 0.201 0.000 1.114 144 M CB -0.258 32.466 32.600 0.207 0.000 1.361 144 M HN 0.127 nan 8.290 nan 0.000 0.408 145 L N -0.373 121.053 121.223 0.338 0.000 2.093 145 L HA -0.121 4.334 4.340 0.192 0.000 0.208 145 L C 2.583 179.640 176.870 0.311 0.000 1.085 145 L CA 1.879 56.916 54.840 0.330 0.000 0.755 145 L CB -0.802 41.409 42.059 0.253 0.000 0.904 145 L HN 0.256 nan 8.230 nan 0.000 0.435 146 S N -1.412 114.448 115.700 0.267 0.000 2.368 146 S HA -0.207 4.378 4.470 0.192 0.000 0.225 146 S C 1.955 176.689 174.600 0.222 0.000 1.030 146 S CA 1.214 59.572 58.200 0.262 0.000 0.999 146 S CB -0.229 63.069 63.200 0.163 0.000 0.844 146 S HN 0.592 nan 8.310 nan 0.000 0.459 147 Q N 0.480 120.403 119.800 0.205 0.000 2.119 147 Q HA 0.027 4.482 4.340 0.192 0.000 0.201 147 Q C 2.277 178.449 176.000 0.287 0.000 0.972 147 Q CA 1.154 57.099 55.803 0.235 0.000 0.847 147 Q CB -0.433 28.424 28.738 0.198 0.000 0.903 147 Q HN 0.629 nan 8.270 nan 0.000 0.433 148 I N -0.412 120.318 120.570 0.267 0.000 2.163 148 I HA -0.285 4.000 4.170 0.192 0.000 0.243 148 I C 2.234 178.650 176.117 0.497 0.000 1.085 148 I CA 1.195 62.693 61.300 0.331 0.000 1.347 148 I CB -0.399 37.825 38.000 0.374 0.000 1.044 148 I HN 0.304 nan 8.210 nan 0.000 0.408 149 W N 1.492 122.920 121.300 0.215 0.000 2.333 149 W HA -0.250 4.498 4.660 0.147 0.000 0.316 149 W C 2.960 179.544 176.519 0.110 0.000 1.215 149 W CA 1.714 59.149 57.345 0.150 0.000 1.278 149 W CB -1.010 28.486 29.460 0.061 0.000 1.154 149 W HN 0.077 nan 8.180 nan 0.000 0.486 150 S N -0.884 114.866 115.700 0.084 0.000 2.383 150 S HA -0.207 4.379 4.470 0.192 0.000 0.229 150 S C 1.497 175.932 174.600 -0.275 0.000 1.030 150 S CA 1.446 59.494 58.200 -0.254 0.000 1.002 150 S CB -0.620 62.350 63.200 -0.383 0.000 0.829 150 S HN 0.350 nan 8.310 nan 0.000 0.467 151 H N -0.962 118.183 119.070 0.125 0.000 2.487 151 H HA 0.095 4.765 4.556 0.191 0.000 0.290 151 H C 1.114 176.497 175.328 0.092 0.000 1.081 151 H CA -0.361 55.734 56.048 0.079 0.000 1.116 151 H CB -0.352 29.423 29.762 0.022 0.000 1.560 151 H HN 0.581 nan 8.280 nan 0.000 0.548 152 W N 1.820 123.173 121.300 0.088 0.000 2.342 152 W HA -0.205 4.463 4.660 0.013 0.000 0.297 152 W C 1.258 177.787 176.519 0.017 0.000 1.213 152 W CA 1.416 58.785 57.345 0.041 0.000 1.251 152 W CB 0.040 29.541 29.460 0.068 0.000 1.136 152 W HN 0.109 nan 8.180 nan 0.000 0.526 153 S N 0.744 116.545 115.700 0.168 0.000 2.423 153 S HA -0.194 4.391 4.470 0.192 0.000 0.231 153 S C 1.575 176.163 174.600 -0.020 0.000 1.014 153 S CA 1.355 59.602 58.200 0.079 0.000 0.965 153 S CB -0.461 62.802 63.200 0.105 0.000 0.785 153 S HN 0.242 nan 8.310 nan 0.000 0.495 154 L N 1.425 122.643 121.223 -0.008 0.000 2.127 154 L HA 0.264 4.719 4.340 0.192 0.000 0.203 154 L C 1.768 178.573 176.870 -0.108 0.000 1.080 154 L CA 1.353 56.178 54.840 -0.025 0.000 0.768 154 L CB -0.666 41.414 42.059 0.035 0.000 0.924 154 L HN 0.218 nan 8.230 nan 0.000 0.444 155 L N -0.188 120.921 121.223 -0.190 0.000 2.127 155 L HA -0.173 4.282 4.340 0.192 0.000 0.211 155 L C 2.167 178.807 176.870 -0.384 0.000 1.089 155 L CA 1.505 56.170 54.840 -0.292 0.000 0.757 155 L CB -0.690 41.104 42.059 -0.441 0.000 0.899 155 L HN 0.522 nan 8.230 nan 0.000 0.434 156 S N -1.489 113.922 115.700 -0.481 0.000 2.577 156 S HA 0.402 4.987 4.470 0.192 0.000 0.219 156 S C 0.640 175.141 174.600 -0.165 0.000 0.962 156 S CA -0.171 57.804 58.200 -0.376 0.000 0.921 156 S CB 0.038 62.972 63.200 -0.444 0.000 0.789 156 S HN 0.205 nan 8.310 nan 0.000 0.497 157 A N 2.169 124.915 122.820 -0.122 0.000 2.294 157 A HA 0.753 5.188 4.320 0.192 0.000 0.330 157 A C -1.692 175.866 177.584 -0.044 0.000 1.133 157 A CA -1.966 50.036 52.037 -0.058 0.000 0.836 157 A CB 0.472 19.449 19.000 -0.038 0.000 1.190 157 A HN 0.182 nan 8.150 nan 0.000 0.492 158 P HA -0.121 nan 4.420 nan 0.000 0.220 158 P C 1.337 178.628 177.300 -0.016 0.000 1.148 158 P CA 1.818 64.907 63.100 -0.018 0.000 0.803 158 P CB 0.113 31.806 31.700 -0.011 0.000 0.782 159 S N -2.105 113.585 115.700 -0.016 0.000 2.603 159 S HA -0.113 4.472 4.470 0.192 0.000 0.229 159 S C 1.921 176.512 174.600 -0.014 0.000 0.972 159 S CA 0.407 58.600 58.200 -0.012 0.000 0.935 159 S CB -1.834 61.361 63.200 -0.009 0.000 0.769 159 S HN 0.230 nan 8.310 nan 0.000 0.536 160 c N 1.948 120.535 118.600 -0.021 0.000 2.413 160 c HA -0.027 4.658 4.570 0.192 0.000 0.276 160 c C 3.102 177.190 174.090 -0.002 0.000 1.236 160 c CA 1.167 57.486 56.329 -0.017 0.000 1.735 160 c CB -1.642 40.851 42.510 -0.029 0.000 2.031 160 c HN 0.726 nan 8.230 nan 0.000 0.474 161 A N 0.383 123.201 122.820 -0.005 0.000 1.883 161 A HA 0.065 4.501 4.320 0.192 0.000 0.217 161 A C 2.510 180.089 177.584 -0.009 0.000 1.186 161 A CA 2.522 54.556 52.037 -0.005 0.000 0.624 161 A CB -1.294 17.701 19.000 -0.008 0.000 0.822 161 A HN 0.923 nan 8.150 nan 0.000 0.444 162 A N -1.251 121.563 122.820 -0.009 0.000 1.883 162 A HA -0.211 4.224 4.320 0.192 0.000 0.217 162 A C 2.147 179.724 177.584 -0.011 0.000 1.186 162 A CA 1.710 53.740 52.037 -0.010 0.000 0.624 162 A CB -0.518 18.476 19.000 -0.009 0.000 0.822 162 A HN 0.525 nan 8.150 nan 0.000 0.444 163 Q N -1.129 118.665 119.800 -0.010 0.000 2.119 163 Q HA -0.127 4.329 4.340 0.192 0.000 0.201 163 Q C 2.095 178.090 176.000 -0.009 0.000 0.972 163 Q CA 1.316 57.111 55.803 -0.013 0.000 0.847 163 Q CB -0.423 28.304 28.738 -0.018 0.000 0.903 163 Q HN 0.599 nan 8.270 nan 0.000 0.433 164 L N 1.433 122.658 121.223 0.003 0.000 2.027 164 L HA -0.133 4.323 4.340 0.192 0.000 0.206 164 L C 1.482 178.343 176.870 -0.015 0.000 1.074 164 L CA 1.900 56.748 54.840 0.013 0.000 0.745 164 L CB -0.621 41.455 42.059 0.028 0.000 0.898 164 L HN 0.002 nan 8.230 nan 0.000 0.433 165 D N -0.501 119.887 120.400 -0.020 0.000 2.123 165 D HA -0.223 4.532 4.640 0.192 0.000 0.196 165 D C 2.277 178.563 176.300 -0.022 0.000 0.992 165 D CA 1.292 55.277 54.000 -0.026 0.000 0.833 165 D CB -0.136 40.650 40.800 -0.023 0.000 0.954 165 D HN 0.348 nan 8.370 nan 0.000 0.455 166 R N 0.661 121.150 120.500 -0.018 0.000 2.070 166 R HA -0.131 4.324 4.340 0.192 0.000 0.233 166 R C 2.149 178.437 176.300 -0.020 0.000 1.137 166 R CA 1.643 57.732 56.100 -0.018 0.000 0.945 166 R CB -0.242 30.048 30.300 -0.017 0.000 0.845 166 R HN 0.104 nan 8.270 nan 0.000 0.430 167 A N 1.289 124.097 122.820 -0.019 0.000 1.883 167 A HA -0.222 4.214 4.320 0.192 0.000 0.217 167 A C 2.056 179.628 177.584 -0.019 0.000 1.186 167 A CA 1.932 53.958 52.037 -0.018 0.000 0.624 167 A CB -0.452 18.542 19.000 -0.009 0.000 0.822 167 A HN 0.407 nan 8.150 nan 0.000 0.444 168 K N -0.708 119.678 120.400 -0.024 0.000 2.063 168 K HA -0.146 4.289 4.320 0.192 0.000 0.208 168 K C 2.334 178.917 176.600 -0.029 0.000 1.048 168 K CA 1.540 57.809 56.287 -0.031 0.000 0.928 168 K CB -0.226 32.247 32.500 -0.046 0.000 0.713 168 K HN 0.407 nan 8.250 nan 0.000 0.442 169 R N 0.883 121.367 120.500 -0.027 0.000 2.083 169 R HA -0.158 4.298 4.340 0.192 0.000 0.237 169 R C 1.808 178.089 176.300 -0.032 0.000 1.137 169 R CA 1.787 57.872 56.100 -0.026 0.000 0.951 169 R CB -0.332 29.955 30.300 -0.022 0.000 0.851 169 R HN 0.245 nan 8.270 nan 0.000 0.434 170 D N 0.245 120.626 120.400 -0.032 0.000 2.144 170 D HA -0.089 4.666 4.640 0.192 0.000 0.200 170 D C 1.836 178.104 176.300 -0.053 0.000 0.978 170 D CA 0.863 54.840 54.000 -0.039 0.000 0.833 170 D CB -0.020 40.762 40.800 -0.031 0.000 0.961 170 D HN 0.099 nan 8.370 nan 0.000 0.470 171 I N 0.512 121.056 120.570 -0.044 0.000 2.406 171 I HA -0.114 4.172 4.170 0.192 0.000 0.249 171 I C 2.408 178.486 176.117 -0.065 0.000 1.122 171 I CA 0.464 61.735 61.300 -0.048 0.000 1.431 171 I CB -0.929 37.058 38.000 -0.022 0.000 1.087 171 I HN -0.097 nan 8.210 nan 0.000 0.424 172 V N 1.269 121.153 119.914 -0.049 0.000 2.332 172 V HA -0.285 3.950 4.120 0.192 0.000 0.248 172 V C 2.794 178.833 176.094 -0.091 0.000 1.055 172 V CA 2.081 64.354 62.300 -0.046 0.000 1.038 172 V CB -0.742 31.067 31.823 -0.022 0.000 0.651 172 V HN 0.402 nan 8.190 nan 0.000 0.450 173 R N 0.631 121.068 120.500 -0.105 0.000 2.057 173 R HA -0.138 4.317 4.340 0.192 0.000 0.229 173 R C 2.628 178.722 176.300 -0.344 0.000 1.136 173 R CA 1.804 57.814 56.100 -0.151 0.000 0.952 173 R CB -0.415 29.834 30.300 -0.086 0.000 0.848 173 R HN 0.630 nan 8.270 nan 0.000 0.430 174 S N 0.136 115.680 115.700 -0.261 0.000 2.399 174 S HA -0.088 4.497 4.470 0.192 0.000 0.231 174 S C 1.762 176.111 174.600 -0.417 0.000 1.022 174 S CA 0.789 58.813 58.200 -0.293 0.000 0.983 174 S CB -0.182 62.937 63.200 -0.135 0.000 0.803 174 S HN 0.398 nan 8.310 nan 0.000 0.480 175 R N -0.141 120.164 120.500 -0.324 0.000 2.334 175 R HA 0.187 4.642 4.340 0.192 0.000 0.216 175 R C -0.502 175.705 176.300 -0.155 0.000 0.905 175 R CA 0.262 56.241 56.100 -0.202 0.000 1.064 175 R CB -0.213 30.028 30.300 -0.097 0.000 1.046 175 R HN 0.622 nan 8.270 nan 0.000 0.508 176 H N 0.339 119.384 119.070 -0.043 0.000 2.672 176 H HA -0.144 4.528 4.556 0.193 0.000 0.325 176 H C -0.684 174.605 175.328 -0.065 0.000 1.158 176 H CA 0.150 56.171 56.048 -0.045 0.000 1.134 176 H CB -1.944 27.791 29.762 -0.045 0.000 1.553 176 H HN 0.151 nan 8.280 nan 0.000 0.419 177 L N 1.801 123.022 121.223 -0.003 0.000 2.367 177 L HA 0.156 4.611 4.340 0.192 0.000 0.275 177 L C 1.099 177.996 176.870 0.046 0.000 1.129 177 L CA -0.444 54.395 54.840 -0.001 0.000 0.839 177 L CB 0.443 42.530 42.059 0.046 0.000 1.133 177 L HN 0.438 nan 8.230 nan 0.000 0.453 178 D N 0.964 121.401 120.400 0.062 0.000 2.447 178 D HA 0.008 4.763 4.640 0.192 0.000 0.265 178 D C 1.122 177.483 176.300 0.101 0.000 1.250 178 D CA -0.473 53.573 54.000 0.078 0.000 1.046 178 D CB 0.677 41.521 40.800 0.073 0.000 1.095 178 D HN 0.376 nan 8.370 nan 0.000 0.555 179 S N -1.011 114.730 115.700 0.068 0.000 2.365 179 S HA -0.218 4.367 4.470 0.192 0.000 0.225 179 S C 1.843 176.471 174.600 0.047 0.000 1.039 179 S CA 1.322 59.549 58.200 0.045 0.000 1.033 179 S CB -0.603 62.612 63.200 0.025 0.000 0.887 179 S HN 0.485 nan 8.310 nan 0.000 0.447 180 L N 0.365 121.626 121.223 0.064 0.000 2.017 180 L HA 0.014 4.469 4.340 0.192 0.000 0.208 180 L C 1.996 178.852 176.870 -0.023 0.000 1.073 180 L CA 1.991 56.836 54.840 0.009 0.000 0.745 180 L CB -1.098 40.964 42.059 0.005 0.000 0.894 180 L HN 0.404 nan 8.230 nan 0.000 0.432 181 Y N -0.048 120.240 120.300 -0.021 0.000 2.293 181 Y HA -0.200 4.465 4.550 0.191 0.000 0.291 181 Y C 2.693 178.576 175.900 -0.029 0.000 1.137 181 Y CA 1.662 59.749 58.100 -0.021 0.000 1.202 181 Y CB -0.341 38.113 38.460 -0.011 0.000 0.990 181 Y HN 0.368 nan 8.280 nan 0.000 0.537 182 Q N -0.279 119.588 119.800 0.112 0.000 2.050 182 Q HA -0.213 4.242 4.340 0.192 0.000 0.202 182 Q C 2.276 178.270 176.000 -0.010 0.000 0.980 182 Q CA 1.611 57.437 55.803 0.038 0.000 0.840 182 Q CB -0.212 28.543 28.738 0.027 0.000 0.898 182 Q HN 0.446 nan 8.270 nan 0.000 0.424 183 R N 0.361 120.848 120.500 -0.022 0.000 2.083 183 R HA -0.148 4.308 4.340 0.192 0.000 0.237 183 R C 2.330 178.585 176.300 -0.076 0.000 1.137 183 R CA 1.350 57.421 56.100 -0.049 0.000 0.951 183 R CB -0.499 29.771 30.300 -0.049 0.000 0.851 183 R HN 0.227 nan 8.270 nan 0.000 0.434 184 A N 1.021 123.778 122.820 -0.104 0.000 1.933 184 A HA -0.159 4.276 4.320 0.192 0.000 0.218 184 A C 2.087 179.605 177.584 -0.110 0.000 1.175 184 A CA 1.156 53.110 52.037 -0.139 0.000 0.628 184 A CB -0.432 18.418 19.000 -0.250 0.000 0.814 184 A HN 0.239 nan 8.150 nan 0.000 0.444 185 L N -0.474 120.703 121.223 -0.076 0.000 2.109 185 L HA -0.065 4.391 4.340 0.192 0.000 0.207 185 L C 2.468 179.259 176.870 -0.131 0.000 1.086 185 L CA 2.546 57.339 54.840 -0.079 0.000 0.760 185 L CB -0.868 41.173 42.059 -0.030 0.000 0.910 185 L HN 0.360 nan 8.230 nan 0.000 0.437 186 T N -1.083 113.405 114.554 -0.110 0.000 2.684 186 T HA -0.187 4.279 4.350 0.192 0.000 0.267 186 T C 1.728 176.340 174.700 -0.148 0.000 1.036 186 T CA 2.050 64.075 62.100 -0.126 0.000 1.148 186 T CB -0.453 68.363 68.868 -0.087 0.000 0.863 186 T HN 0.415 nan 8.240 nan 0.000 0.436 187 T N 1.963 116.444 114.554 -0.123 0.000 2.746 187 T HA -0.035 4.430 4.350 0.192 0.000 0.267 187 T C 2.371 176.981 174.700 -0.150 0.000 1.039 187 T CA 1.188 63.218 62.100 -0.117 0.000 1.142 187 T CB -0.567 68.246 68.868 -0.092 0.000 0.866 187 T HN 0.430 nan 8.240 nan 0.000 0.444 188 A N 1.498 124.219 122.820 -0.166 0.000 1.972 188 A HA -0.096 4.340 4.320 0.192 0.000 0.219 188 A C 2.385 179.769 177.584 -0.332 0.000 1.169 188 A CA 2.007 53.932 52.037 -0.187 0.000 0.635 188 A CB -0.800 18.111 19.000 -0.147 0.000 0.810 188 A HN 0.620 nan 8.150 nan 0.000 0.446 189 T N -2.227 112.033 114.554 -0.491 0.000 3.092 189 T HA 0.109 4.575 4.350 0.192 0.000 0.258 189 T C 1.450 175.771 174.700 -0.632 0.000 1.031 189 T CA 0.455 61.929 62.100 -1.043 0.000 0.925 189 T CB -0.081 68.169 68.868 -1.030 0.000 1.036 189 T HN 0.718 nan 8.240 nan 0.000 0.544 190 Q N 1.115 120.726 119.800 -0.316 0.000 2.369 190 Q HA 0.079 4.534 4.340 0.192 0.000 0.206 190 Q C 1.456 177.398 176.000 -0.097 0.000 0.963 190 Q CA 1.081 56.781 55.803 -0.172 0.000 0.894 190 Q CB -0.303 28.364 28.738 -0.118 0.000 0.965 190 Q HN 0.434 nan 8.270 nan 0.000 0.475 191 S N -0.276 115.380 115.700 -0.074 0.000 2.540 191 S HA 0.116 4.701 4.470 0.192 0.000 0.218 191 S C 0.580 175.264 174.600 0.141 0.000 0.977 191 S CA -0.518 57.686 58.200 0.006 0.000 0.918 191 S CB -0.028 63.141 63.200 -0.052 0.000 0.806 191 S HN 0.328 nan 8.310 nan 0.000 0.496 192 Y N 1.324 121.597 120.300 -0.044 0.000 2.114 192 Y HA -0.182 4.487 4.550 0.199 0.000 0.282 192 Y C 2.353 178.323 175.900 0.118 0.000 1.165 192 Y CA -0.398 57.727 58.100 0.042 0.000 1.148 192 Y CB -1.125 37.334 38.460 -0.002 0.000 0.972 192 Y HN 0.295 nan 8.280 nan 0.000 0.504 193 c N 0.261 118.989 118.600 0.213 0.000 2.551 193 c HA -0.005 4.680 4.570 0.192 0.000 0.284 193 c C 1.989 176.117 174.090 0.063 0.000 1.329 193 c CA 0.027 56.405 56.329 0.082 0.000 1.683 193 c CB -1.731 40.805 42.510 0.044 0.000 1.730 193 c HN 0.511 nan 8.230 nan 0.000 0.591 194 Q N 1.015 120.915 119.800 0.168 0.000 2.444 194 Q HA 0.174 4.629 4.340 0.192 0.000 0.206 194 Q C 1.083 177.138 176.000 0.092 0.000 0.948 194 Q CA -0.027 55.869 55.803 0.154 0.000 0.946 194 Q CB 0.076 28.931 28.738 0.195 0.000 1.027 194 Q HN 0.682 nan 8.270 nan 0.000 0.513 195 A N 1.263 123.987 122.820 -0.160 0.000 2.520 195 A HA 0.167 4.602 4.320 0.192 0.000 0.245 195 A C -0.188 177.189 177.584 -0.345 0.000 1.072 195 A CA 0.011 51.606 52.037 -0.736 0.000 0.761 195 A CB 0.106 18.064 19.000 -1.737 0.000 1.004 195 A HN 0.312 nan 8.150 nan 0.000 0.499 196 L N 4.364 125.560 121.223 -0.045 0.000 2.292 196 L HA 0.314 4.769 4.340 0.192 0.000 0.284 196 L C -1.990 175.008 176.870 0.214 0.000 1.065 196 L CA -1.981 52.909 54.840 0.085 0.000 0.806 196 L CB 1.120 43.261 42.059 0.137 0.000 1.175 196 L HN 0.465 nan 8.230 nan 0.000 0.431 197 P HA 0.062 nan 4.420 nan 0.000 0.267 197 P C -2.337 175.096 177.300 0.222 0.000 1.200 197 P CA -0.816 62.393 63.100 0.182 0.000 0.772 197 P CB -0.420 31.328 31.700 0.081 0.000 0.855 198 P HA 0.027 nan 4.420 nan 0.000 0.267 198 P C -1.144 176.196 177.300 0.067 0.000 1.200 198 P CA -0.044 63.122 63.100 0.110 0.000 0.772 198 P CB 0.602 32.345 31.700 0.072 0.000 0.855 199 A N 0.000 122.841 122.820 0.035 0.000 2.254 199 A HA 0.000 4.435 4.320 0.192 0.000 0.244 199 A CA 0.000 52.051 52.037 0.023 0.000 0.836 199 A CB 0.000 19.006 19.000 0.010 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486