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 1yjg_1_D DATA FIRST_RESID 47 DATA SEQUENCE NITDAVAFAK SVKDVHTLVK SIDELAKAIG KKIGANGLET DADKNAKLIS DATA SEQUENCE GAYSVISAVD TKLASLEKKV GISDDLKGKI TTVKNASTSF LTKAKSKTAD DATA SEQUENCE LGKDDVKDAD AKTAIDIADT GAKDKGAEEL IKLNTAIDAL LTSAEAAVTA DATA SEQUENCE AINAL 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 47 N HA 0.000 nan 4.740 nan 0.000 0.220 47 N C 0.000 175.510 175.510 -0.001 0.000 1.280 47 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 47 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 48 I N 1.833 122.405 120.570 0.003 0.000 2.394 48 I HA -0.131 4.035 4.170 -0.006 0.000 0.251 48 I C 1.591 177.717 176.117 0.016 0.000 1.136 48 I CA 1.503 62.808 61.300 0.009 0.000 1.425 48 I CB -0.020 37.984 38.000 0.006 0.000 1.079 48 I HN 0.141 nan 8.210 nan 0.000 0.425 49 T N 0.499 115.061 114.554 0.013 0.000 2.737 49 T HA -0.155 4.192 4.350 -0.006 0.000 0.265 49 T C 1.420 176.138 174.700 0.030 0.000 1.038 49 T CA 1.661 63.772 62.100 0.018 0.000 1.144 49 T CB -0.286 68.590 68.868 0.013 0.000 0.866 49 T HN 0.380 nan 8.240 nan 0.000 0.434 50 D N 1.284 121.700 120.400 0.027 0.000 2.183 50 D HA 0.086 4.723 4.640 -0.006 0.000 0.203 50 D C 2.305 178.648 176.300 0.072 0.000 0.969 50 D CA 0.938 54.962 54.000 0.040 0.000 0.842 50 D CB -0.431 40.374 40.800 0.009 0.000 0.957 50 D HN 0.392 nan 8.370 nan 0.000 0.484 51 A N 0.687 123.539 122.820 0.053 0.000 1.873 51 A HA -0.119 4.197 4.320 -0.006 0.000 0.215 51 A C 2.502 180.157 177.584 0.119 0.000 1.186 51 A CA 1.106 53.192 52.037 0.081 0.000 0.616 51 A CB -0.742 18.284 19.000 0.043 0.000 0.823 51 A HN 0.131 nan 8.150 nan 0.000 0.442 52 V N -0.111 119.846 119.914 0.071 0.000 2.295 52 V HA -0.237 3.880 4.120 -0.006 0.000 0.246 52 V C 3.078 179.206 176.094 0.057 0.000 1.049 52 V CA 1.959 64.290 62.300 0.052 0.000 1.024 52 V CB -1.237 30.603 31.823 0.029 0.000 0.648 52 V HN 0.614 nan 8.190 nan 0.000 0.447 53 A N -0.561 122.301 122.820 0.070 0.000 1.908 53 A HA -0.259 4.058 4.320 -0.006 0.000 0.218 53 A C 2.124 179.760 177.584 0.087 0.000 1.181 53 A CA 2.142 54.218 52.037 0.065 0.000 0.627 53 A CB -0.734 18.307 19.000 0.068 0.000 0.818 53 A HN 0.535 nan 8.150 nan 0.000 0.445 54 F N 0.868 120.813 119.950 -0.008 0.000 2.146 54 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 54 F C 2.476 178.270 175.800 -0.010 0.000 1.096 54 F CA 1.081 59.077 58.000 -0.007 0.000 1.275 54 F CB -0.374 38.621 39.000 -0.007 0.000 1.008 54 F HN 0.237 nan 8.300 nan 0.000 0.480 55 A N 0.179 123.010 122.820 0.020 0.000 1.930 55 A HA -0.181 4.135 4.320 -0.006 0.000 0.217 55 A C 2.218 179.729 177.584 -0.123 0.000 1.175 55 A CA 1.697 53.692 52.037 -0.070 0.000 0.627 55 A CB -0.629 18.381 19.000 0.017 0.000 0.815 55 A HN 0.451 nan 8.150 nan 0.000 0.443 56 K N -0.152 120.201 120.400 -0.079 0.000 2.097 56 K HA -0.062 4.254 4.320 -0.006 0.000 0.206 56 K C 2.306 178.843 176.600 -0.106 0.000 1.049 56 K CA 1.483 57.727 56.287 -0.070 0.000 0.933 56 K CB -0.144 32.335 32.500 -0.035 0.000 0.717 56 K HN 0.414 nan 8.250 nan 0.000 0.442 57 S N 0.440 116.044 115.700 -0.161 0.000 2.371 57 S HA -0.076 4.390 4.470 -0.006 0.000 0.224 57 S C 2.053 176.516 174.600 -0.227 0.000 1.029 57 S CA 0.904 58.994 58.200 -0.183 0.000 0.978 57 S CB -0.033 63.040 63.200 -0.211 0.000 0.833 57 S HN 0.026 nan 8.310 nan 0.000 0.466 58 V N 2.050 121.754 119.914 -0.352 0.000 2.427 58 V HA -0.098 4.019 4.120 -0.006 0.000 0.248 58 V C 2.571 178.589 176.094 -0.127 0.000 1.051 58 V CA 1.319 63.447 62.300 -0.286 0.000 1.048 58 V CB -0.477 31.119 31.823 -0.378 0.000 0.666 58 V HN 0.260 nan 8.190 nan 0.000 0.456 59 K N 0.453 120.782 120.400 -0.119 0.000 2.026 59 K HA -0.219 4.097 4.320 -0.006 0.000 0.208 59 K C 1.971 178.565 176.600 -0.009 0.000 1.048 59 K CA 2.013 58.263 56.287 -0.062 0.000 0.929 59 K CB -0.738 31.720 32.500 -0.072 0.000 0.713 59 K HN 0.543 nan 8.250 nan 0.000 0.439 60 D N 0.010 120.384 120.400 -0.042 0.000 2.126 60 D HA -0.154 4.482 4.640 -0.006 0.000 0.190 60 D C 1.870 178.154 176.300 -0.026 0.000 1.001 60 D CA 1.645 55.625 54.000 -0.033 0.000 0.841 60 D CB -0.040 40.731 40.800 -0.049 0.000 0.949 60 D HN -0.033 nan 8.370 nan 0.000 0.446 61 V N 0.315 120.206 119.914 -0.039 0.000 2.343 61 V HA -0.239 3.878 4.120 -0.006 0.000 0.247 61 V C 2.469 178.550 176.094 -0.023 0.000 1.051 61 V CA 2.006 64.280 62.300 -0.043 0.000 1.036 61 V CB -0.761 31.027 31.823 -0.059 0.000 0.654 61 V HN 0.465 nan 8.190 nan 0.000 0.451 62 H N 0.303 119.324 119.070 -0.083 0.000 2.352 62 H HA -0.172 4.380 4.556 -0.006 0.000 0.299 62 H C 2.354 177.644 175.328 -0.063 0.000 1.097 62 H CA 2.233 58.239 56.048 -0.070 0.000 1.311 62 H CB -0.063 29.661 29.762 -0.063 0.000 1.377 62 H HN 0.404 nan 8.280 nan 0.000 0.504 63 T N 1.612 116.202 114.554 0.061 0.000 2.777 63 T HA -0.077 4.270 4.350 -0.006 0.000 0.266 63 T C 2.447 177.110 174.700 -0.062 0.000 1.040 63 T CA 0.991 63.095 62.100 0.007 0.000 1.141 63 T CB -0.237 68.646 68.868 0.025 0.000 0.868 63 T HN 0.235 nan 8.240 nan 0.000 0.444 64 L N 0.772 121.955 121.223 -0.066 0.000 2.079 64 L HA -0.103 4.233 4.340 -0.006 0.000 0.210 64 L C 2.607 179.399 176.870 -0.128 0.000 1.081 64 L CA 0.984 55.773 54.840 -0.085 0.000 0.752 64 L CB -0.684 41.327 42.059 -0.080 0.000 0.896 64 L HN 0.177 nan 8.230 nan 0.000 0.433 65 V N -0.513 119.302 119.914 -0.165 0.000 2.358 65 V HA -0.209 3.907 4.120 -0.006 0.000 0.246 65 V C 2.469 178.440 176.094 -0.204 0.000 1.047 65 V CA 1.415 63.589 62.300 -0.211 0.000 1.035 65 V CB -0.452 31.231 31.823 -0.235 0.000 0.658 65 V HN 0.367 nan 8.190 nan 0.000 0.452 66 K N 0.924 121.194 120.400 -0.217 0.000 2.211 66 K HA -0.055 4.262 4.320 -0.006 0.000 0.203 66 K C 2.376 178.914 176.600 -0.104 0.000 1.050 66 K CA 1.480 57.666 56.287 -0.169 0.000 0.945 66 K CB -0.764 31.637 32.500 -0.165 0.000 0.732 66 K HN 0.664 nan 8.250 nan 0.000 0.451 67 S N 0.996 116.640 115.700 -0.093 0.000 2.469 67 S HA -0.073 4.394 4.470 -0.006 0.000 0.238 67 S C 1.873 176.435 174.600 -0.064 0.000 0.998 67 S CA 0.500 58.662 58.200 -0.064 0.000 0.957 67 S CB -0.266 62.902 63.200 -0.054 0.000 0.764 67 S HN 0.053 nan 8.310 nan 0.000 0.514 68 I N 2.866 123.381 120.570 -0.091 0.000 2.394 68 I HA -0.094 4.072 4.170 -0.006 0.000 0.251 68 I C 1.760 177.845 176.117 -0.053 0.000 1.136 68 I CA 1.044 62.294 61.300 -0.083 0.000 1.425 68 I CB -1.489 36.427 38.000 -0.141 0.000 1.079 68 I HN 0.256 nan 8.210 nan 0.000 0.425 69 D N 0.992 121.358 120.400 -0.056 0.000 2.144 69 D HA -0.159 4.478 4.640 -0.006 0.000 0.199 69 D C 2.071 178.357 176.300 -0.022 0.000 0.984 69 D CA 0.930 54.909 54.000 -0.036 0.000 0.834 69 D CB -0.076 40.701 40.800 -0.039 0.000 0.955 69 D HN 0.343 nan 8.370 nan 0.000 0.465 70 E N 0.400 120.586 120.200 -0.025 0.000 2.106 70 E HA -0.051 4.295 4.350 -0.006 0.000 0.192 70 E C 2.489 179.083 176.600 -0.009 0.000 0.984 70 E CA 0.197 56.588 56.400 -0.015 0.000 0.806 70 E CB -0.250 29.441 29.700 -0.016 0.000 0.750 70 E HN 0.367 nan 8.360 nan 0.000 0.458 71 L N 0.562 121.778 121.223 -0.010 0.000 2.141 71 L HA -0.088 4.248 4.340 -0.006 0.000 0.209 71 L C 2.475 179.350 176.870 0.008 0.000 1.094 71 L CA 0.966 55.806 54.840 0.001 0.000 0.763 71 L CB -0.487 41.574 42.059 0.004 0.000 0.908 71 L HN 0.050 nan 8.230 nan 0.000 0.437 72 A N 0.079 122.902 122.820 0.006 0.000 2.015 72 A HA -0.186 4.130 4.320 -0.006 0.000 0.219 72 A C 2.256 179.845 177.584 0.009 0.000 1.163 72 A CA 1.342 53.386 52.037 0.012 0.000 0.646 72 A CB -0.274 18.732 19.000 0.010 0.000 0.806 72 A HN 0.314 nan 8.150 nan 0.000 0.448 73 K N -0.273 120.129 120.400 0.004 0.000 2.283 73 K HA 0.034 4.351 4.320 -0.006 0.000 0.202 73 K C 1.787 178.390 176.600 0.005 0.000 1.048 73 K CA 0.886 57.175 56.287 0.003 0.000 0.948 73 K CB -0.177 32.323 32.500 0.000 0.000 0.742 73 K HN 0.430 nan 8.250 nan 0.000 0.458 74 A N 0.992 123.816 122.820 0.007 0.000 2.238 74 A HA 0.095 4.411 4.320 -0.006 0.000 0.208 74 A C 0.712 178.302 177.584 0.010 0.000 1.177 74 A CA -0.072 51.969 52.037 0.008 0.000 0.804 74 A CB -0.289 18.716 19.000 0.008 0.000 0.823 74 A HN 0.126 nan 8.150 nan 0.000 0.482 75 I N 0.847 121.425 120.570 0.012 0.000 2.581 75 I HA 0.219 4.386 4.170 -0.006 0.000 0.285 75 I C 1.415 177.538 176.117 0.010 0.000 1.129 75 I CA 1.101 62.409 61.300 0.014 0.000 1.397 75 I CB 0.098 38.107 38.000 0.016 0.000 1.399 75 I HN 0.432 nan 8.210 nan 0.000 0.537 76 G N 4.939 113.745 108.800 0.009 0.000 2.225 76 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.264 76 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.264 76 G C -0.124 174.780 174.900 0.006 0.000 1.060 76 G CA -0.329 44.775 45.100 0.007 0.000 0.833 76 G HN 0.543 nan 8.290 nan 0.000 0.498 77 K N -0.116 120.288 120.400 0.006 0.000 2.501 77 K HA 0.459 4.775 4.320 -0.006 0.000 0.252 77 K C 0.116 176.719 176.600 0.005 0.000 0.934 77 K CA -0.791 55.499 56.287 0.005 0.000 0.797 77 K CB 2.454 34.957 32.500 0.005 0.000 1.270 77 K HN 0.569 nan 8.250 nan 0.000 0.431 78 K N 1.039 121.441 120.400 0.004 0.000 2.238 78 K HA 0.532 4.848 4.320 -0.006 0.000 0.239 78 K C -0.245 176.357 176.600 0.003 0.000 0.987 78 K CA -0.800 55.489 56.287 0.004 0.000 0.857 78 K CB 1.154 33.656 32.500 0.003 0.000 1.154 78 K HN 0.397 nan 8.250 nan 0.000 0.439 79 I N 2.633 123.205 120.570 0.003 0.000 2.406 79 I HA 0.126 4.293 4.170 -0.006 0.000 0.293 79 I C 0.630 176.748 176.117 0.002 0.000 1.101 79 I CA 0.009 61.310 61.300 0.003 0.000 1.334 79 I CB 0.575 38.577 38.000 0.003 0.000 1.421 79 I HN 0.831 nan 8.210 nan 0.000 0.513 80 G N 3.766 112.567 108.800 0.002 0.000 2.537 80 G HA2 0.456 4.412 3.960 -0.006 0.000 0.297 80 G HA3 0.456 4.412 3.960 -0.006 0.000 0.297 80 G C 0.842 175.743 174.900 0.001 0.000 1.310 80 G CA -0.038 45.063 45.100 0.002 0.000 1.027 80 G HN 0.677 nan 8.290 nan 0.000 0.505 81 A N -1.076 121.745 122.820 0.001 0.000 2.119 81 A HA 0.091 4.407 4.320 -0.006 0.000 0.216 81 A C 1.629 179.213 177.584 0.001 0.000 1.152 81 A CA 0.835 52.872 52.037 0.001 0.000 0.708 81 A CB -0.135 18.865 19.000 0.001 0.000 0.805 81 A HN 0.574 nan 8.150 nan 0.000 0.460 82 N N -0.850 117.850 118.700 0.001 0.000 2.291 82 N HA 0.362 5.098 4.740 -0.006 0.000 0.244 82 N C 0.398 175.909 175.510 0.001 0.000 1.216 82 N CA 0.593 53.643 53.050 0.001 0.000 0.879 82 N CB 0.900 39.388 38.487 0.001 0.000 1.167 82 N HN 0.529 nan 8.380 nan 0.000 0.515 83 G N 0.639 109.439 108.800 0.001 0.000 2.352 83 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.324 83 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.324 83 G C -0.931 173.970 174.900 0.002 0.000 1.249 83 G CA -0.958 44.143 45.100 0.001 0.000 1.053 83 G HN 0.076 nan 8.290 nan 0.000 0.492 84 L N 1.138 122.362 121.223 0.002 0.000 2.500 84 L HA 0.349 4.685 4.340 -0.006 0.000 0.272 84 L C 0.738 177.609 176.870 0.002 0.000 1.149 84 L CA 0.434 55.275 54.840 0.002 0.000 0.897 84 L CB 0.321 42.381 42.059 0.003 0.000 1.178 84 L HN 0.523 nan 8.230 nan 0.000 0.473 85 E N 1.725 121.926 120.200 0.002 0.000 2.195 85 E HA 0.267 4.614 4.350 -0.006 0.000 0.271 85 E C -0.569 176.032 176.600 0.003 0.000 0.923 85 E CA -0.735 55.667 56.400 0.002 0.000 0.790 85 E CB 1.773 31.474 29.700 0.002 0.000 1.155 85 E HN 0.446 nan 8.360 nan 0.000 0.402 86 T N 2.079 116.635 114.554 0.003 0.000 2.908 86 T HA 0.027 4.374 4.350 -0.006 0.000 0.301 86 T C -0.317 174.385 174.700 0.003 0.000 1.019 86 T CA 0.776 62.878 62.100 0.003 0.000 1.152 86 T CB 0.007 68.877 68.868 0.003 0.000 0.966 86 T HN 0.480 nan 8.240 nan 0.000 0.540 87 D N 1.447 121.849 120.400 0.003 0.000 3.117 87 D HA 0.369 5.005 4.640 -0.006 0.000 0.241 87 D C 0.129 176.431 176.300 0.003 0.000 1.385 87 D CA -0.291 53.710 54.000 0.003 0.000 0.855 87 D CB -0.167 40.635 40.800 0.003 0.000 1.498 87 D HN 0.743 nan 8.370 nan 0.000 0.584 88 A N 2.361 125.183 122.820 0.003 0.000 2.644 88 A HA 0.250 4.567 4.320 -0.006 0.000 0.230 88 A C 0.793 178.379 177.584 0.003 0.000 1.080 88 A CA 1.115 53.154 52.037 0.004 0.000 0.773 88 A CB 0.092 19.094 19.000 0.003 0.000 1.007 88 A HN 0.681 nan 8.150 nan 0.000 0.512 89 D N -0.340 120.063 120.400 0.004 0.000 3.819 89 D HA -0.236 4.400 4.640 -0.006 0.000 0.273 89 D C 0.178 176.481 176.300 0.004 0.000 2.114 89 D CA 1.660 55.662 54.000 0.004 0.000 1.109 89 D CB -0.574 40.227 40.800 0.002 0.000 0.950 89 D HN 0.980 nan 8.370 nan 0.000 1.132 90 K N -0.617 119.784 120.400 0.002 0.000 3.150 90 K HA -0.197 4.120 4.320 -0.006 0.000 0.267 90 K C 0.075 176.678 176.600 0.004 0.000 1.028 90 K CA 0.678 56.966 56.287 0.002 0.000 0.753 90 K CB -1.385 31.115 32.500 0.001 0.000 1.288 90 K HN 0.313 nan 8.250 nan 0.000 0.473 91 N N -0.305 118.399 118.700 0.006 0.000 2.270 91 N HA 0.083 4.819 4.740 -0.006 0.000 0.198 91 N C 1.598 177.116 175.510 0.013 0.000 1.117 91 N CA 0.699 53.756 53.050 0.011 0.000 0.845 91 N CB 0.471 38.967 38.487 0.015 0.000 0.980 91 N HN 0.444 nan 8.380 nan 0.000 0.486 92 A N 1.732 124.555 122.820 0.005 0.000 1.892 92 A HA -0.210 4.107 4.320 -0.006 0.000 0.218 92 A C 2.194 179.781 177.584 0.006 0.000 1.188 92 A CA 1.615 53.652 52.037 0.000 0.000 0.631 92 A CB -0.231 18.763 19.000 -0.010 0.000 0.822 92 A HN 0.029 nan 8.150 nan 0.000 0.447 93 K N -0.866 119.538 120.400 0.006 0.000 2.211 93 K HA -0.018 4.298 4.320 -0.006 0.000 0.203 93 K C 1.737 178.352 176.600 0.025 0.000 1.050 93 K CA 0.965 57.259 56.287 0.011 0.000 0.945 93 K CB -0.497 32.007 32.500 0.007 0.000 0.732 93 K HN 0.450 nan 8.250 nan 0.000 0.451 94 L N 0.406 121.645 121.223 0.027 0.000 2.056 94 L HA -0.077 4.259 4.340 -0.006 0.000 0.207 94 L C 1.491 178.396 176.870 0.060 0.000 1.078 94 L CA 1.559 56.421 54.840 0.037 0.000 0.749 94 L CB -0.297 41.780 42.059 0.030 0.000 0.901 94 L HN 0.050 nan 8.230 nan 0.000 0.433 95 I N -0.822 119.787 120.570 0.064 0.000 2.394 95 I HA -0.164 4.003 4.170 -0.006 0.000 0.251 95 I C 2.466 178.663 176.117 0.134 0.000 1.136 95 I CA 1.054 62.416 61.300 0.104 0.000 1.425 95 I CB -1.830 36.218 38.000 0.079 0.000 1.079 95 I HN 0.221 nan 8.210 nan 0.000 0.425 96 S N 1.259 117.007 115.700 0.079 0.000 2.382 96 S HA -0.094 4.372 4.470 -0.006 0.000 0.228 96 S C 2.185 176.865 174.600 0.132 0.000 1.027 96 S CA 1.318 59.562 58.200 0.073 0.000 0.991 96 S CB -0.679 62.529 63.200 0.013 0.000 0.823 96 S HN 0.610 nan 8.310 nan 0.000 0.469 97 G N 1.356 110.216 108.800 0.099 0.000 2.402 97 G HA2 -0.036 3.920 3.960 -0.006 0.000 0.216 97 G HA3 -0.036 3.920 3.960 -0.006 0.000 0.216 97 G C 1.573 176.536 174.900 0.105 0.000 1.162 97 G CA 0.840 45.993 45.100 0.087 0.000 0.777 97 G HN 0.569 nan 8.290 nan 0.000 0.539 98 A N 0.042 122.936 122.820 0.124 0.000 1.902 98 A HA -0.082 4.234 4.320 -0.006 0.000 0.217 98 A C 2.208 179.894 177.584 0.171 0.000 1.181 98 A CA 1.723 53.827 52.037 0.111 0.000 0.623 98 A CB -0.753 18.341 19.000 0.156 0.000 0.818 98 A HN 0.499 nan 8.150 nan 0.000 0.443 99 Y N 0.303 120.710 120.300 0.179 0.000 2.224 99 Y HA -0.177 4.370 4.550 -0.005 0.000 0.289 99 Y C 2.907 178.880 175.900 0.121 0.000 1.146 99 Y CA 1.841 60.084 58.100 0.239 0.000 1.182 99 Y CB -0.203 38.354 38.460 0.162 0.000 0.983 99 Y HN 0.325 nan 8.280 nan 0.000 0.524 100 S N -1.164 114.699 115.700 0.273 0.000 2.383 100 S HA -0.141 4.325 4.470 -0.006 0.000 0.227 100 S C 1.968 176.591 174.600 0.038 0.000 1.026 100 S CA 1.214 59.510 58.200 0.159 0.000 0.981 100 S CB -0.616 62.663 63.200 0.131 0.000 0.818 100 S HN 0.316 nan 8.310 nan 0.000 0.472 101 V N 2.294 122.213 119.914 0.009 0.000 2.307 101 V HA -0.099 4.017 4.120 -0.006 0.000 0.245 101 V C 2.243 178.276 176.094 -0.101 0.000 1.045 101 V CA 1.250 63.523 62.300 -0.045 0.000 1.024 101 V CB -0.459 31.331 31.823 -0.056 0.000 0.651 101 V HN 0.480 nan 8.190 nan 0.000 0.449 102 I N 0.182 120.657 120.570 -0.159 0.000 2.493 102 I HA -0.121 4.046 4.170 -0.006 0.000 0.254 102 I C 2.470 178.482 176.117 -0.175 0.000 1.160 102 I CA 1.280 62.441 61.300 -0.232 0.000 1.445 102 I CB -1.362 36.391 38.000 -0.413 0.000 1.086 102 I HN 0.281 nan 8.210 nan 0.000 0.433 103 S N 1.225 116.826 115.700 -0.165 0.000 2.368 103 S HA -0.051 4.416 4.470 -0.006 0.000 0.224 103 S C 2.277 176.837 174.600 -0.065 0.000 1.029 103 S CA 1.150 59.274 58.200 -0.127 0.000 0.988 103 S CB -0.200 62.955 63.200 -0.075 0.000 0.838 103 S HN 0.532 nan 8.310 nan 0.000 0.462 104 A N 1.253 124.042 122.820 -0.052 0.000 1.902 104 A HA -0.026 4.290 4.320 -0.006 0.000 0.217 104 A C 2.329 179.883 177.584 -0.051 0.000 1.181 104 A CA 1.323 53.337 52.037 -0.038 0.000 0.623 104 A CB -0.935 18.047 19.000 -0.030 0.000 0.818 104 A HN 0.320 nan 8.150 nan 0.000 0.443 105 V N 0.422 120.292 119.914 -0.074 0.000 2.287 105 V HA -0.304 3.812 4.120 -0.006 0.000 0.248 105 V C 2.344 178.400 176.094 -0.063 0.000 1.053 105 V CA 2.634 64.887 62.300 -0.079 0.000 1.027 105 V CB -0.801 30.954 31.823 -0.114 0.000 0.646 105 V HN 0.697 nan 8.190 nan 0.000 0.447 106 D N -0.710 119.651 120.400 -0.065 0.000 2.123 106 D HA -0.168 4.469 4.640 -0.006 0.000 0.196 106 D C 2.215 178.498 176.300 -0.028 0.000 0.992 106 D CA 1.850 55.823 54.000 -0.045 0.000 0.833 106 D CB -0.088 40.683 40.800 -0.048 0.000 0.954 106 D HN 0.391 nan 8.370 nan 0.000 0.455 107 T N -0.366 114.172 114.554 -0.026 0.000 2.777 107 T HA -0.098 4.249 4.350 -0.006 0.000 0.266 107 T C 1.808 176.500 174.700 -0.014 0.000 1.040 107 T CA 1.064 63.156 62.100 -0.014 0.000 1.141 107 T CB -0.099 68.763 68.868 -0.009 0.000 0.868 107 T HN 0.149 nan 8.240 nan 0.000 0.444 108 K N 0.595 120.981 120.400 -0.023 0.000 2.097 108 K HA 0.064 4.380 4.320 -0.006 0.000 0.206 108 K C 2.132 178.718 176.600 -0.023 0.000 1.049 108 K CA 0.951 57.222 56.287 -0.026 0.000 0.933 108 K CB -0.218 32.258 32.500 -0.039 0.000 0.717 108 K HN 0.277 nan 8.250 nan 0.000 0.442 109 L N 0.100 121.309 121.223 -0.023 0.000 2.156 109 L HA -0.080 4.256 4.340 -0.006 0.000 0.208 109 L C 2.482 179.355 176.870 0.005 0.000 1.095 109 L CA 0.741 55.574 54.840 -0.012 0.000 0.770 109 L CB -0.429 41.620 42.059 -0.015 0.000 0.914 109 L HN 0.178 nan 8.230 nan 0.000 0.439 110 A N -0.847 121.974 122.820 0.002 0.000 1.933 110 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 110 A C 2.549 180.142 177.584 0.015 0.000 1.175 110 A CA 2.112 54.154 52.037 0.009 0.000 0.628 110 A CB -0.620 18.383 19.000 0.006 0.000 0.814 110 A HN 0.356 nan 8.150 nan 0.000 0.444 111 S N -0.707 115.000 115.700 0.012 0.000 2.371 111 S HA -0.022 4.444 4.470 -0.006 0.000 0.224 111 S C 1.907 176.526 174.600 0.033 0.000 1.029 111 S CA 1.150 59.361 58.200 0.018 0.000 0.978 111 S CB -0.418 62.788 63.200 0.010 0.000 0.833 111 S HN 0.497 nan 8.310 nan 0.000 0.466 112 L N 1.041 122.285 121.223 0.036 0.000 2.191 112 L HA -0.047 4.289 4.340 -0.006 0.000 0.212 112 L C 2.584 179.512 176.870 0.097 0.000 1.103 112 L CA 1.251 56.136 54.840 0.076 0.000 0.769 112 L CB -0.407 41.685 42.059 0.055 0.000 0.908 112 L HN 0.429 nan 8.230 nan 0.000 0.438 113 E N 0.103 120.341 120.200 0.062 0.000 2.204 113 E HA -0.222 4.124 4.350 -0.006 0.000 0.195 113 E C 1.570 178.197 176.600 0.044 0.000 0.990 113 E CA 0.982 57.414 56.400 0.054 0.000 0.821 113 E CB 0.151 29.872 29.700 0.035 0.000 0.750 113 E HN 0.442 nan 8.360 nan 0.000 0.477 114 K N 0.621 121.045 120.400 0.040 0.000 2.444 114 K HA 0.059 4.375 4.320 -0.006 0.000 0.193 114 K C 0.247 176.867 176.600 0.034 0.000 1.024 114 K CA -0.004 56.301 56.287 0.031 0.000 1.077 114 K CB 0.307 32.822 32.500 0.024 0.000 0.833 114 K HN -0.169 nan 8.250 nan 0.000 0.517 115 K N 1.724 122.155 120.400 0.051 0.000 2.412 115 K HA 0.039 4.355 4.320 -0.006 0.000 0.281 115 K C -0.134 176.478 176.600 0.019 0.000 1.027 115 K CA -0.326 55.991 56.287 0.051 0.000 0.989 115 K CB 0.635 33.196 32.500 0.101 0.000 0.935 115 K HN -0.066 nan 8.250 nan 0.000 0.475 116 V N 1.165 121.084 119.914 0.008 0.000 3.036 116 V HA 0.629 4.745 4.120 -0.006 0.000 0.308 116 V C 1.142 177.220 176.094 -0.027 0.000 1.070 116 V CA -0.053 62.242 62.300 -0.008 0.000 1.056 116 V CB 0.922 32.743 31.823 -0.004 0.000 1.084 116 V HN 0.967 nan 8.190 nan 0.000 0.471 117 G N 1.191 109.970 108.800 -0.036 0.000 2.184 117 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.264 117 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.264 117 G C 0.017 174.863 174.900 -0.090 0.000 0.975 117 G CA 0.330 45.398 45.100 -0.053 0.000 0.642 117 G HN 0.761 nan 8.290 nan 0.000 0.536 118 I N 2.319 122.826 120.570 -0.106 0.000 2.395 118 I HA 0.329 4.495 4.170 -0.006 0.000 0.289 118 I C 1.489 177.536 176.117 -0.116 0.000 1.023 118 I CA -0.116 61.083 61.300 -0.169 0.000 1.350 118 I CB 0.944 38.836 38.000 -0.179 0.000 1.409 118 I HN 0.443 nan 8.210 nan 0.000 0.507 119 S N 4.448 120.074 115.700 -0.124 0.000 2.573 119 S HA 0.017 4.484 4.470 -0.006 0.000 0.277 119 S C 0.856 175.421 174.600 -0.058 0.000 1.346 119 S CA -0.386 57.767 58.200 -0.079 0.000 1.034 119 S CB 0.902 64.058 63.200 -0.074 0.000 0.879 119 S HN 0.544 nan 8.310 nan 0.000 0.528 120 D N 0.832 121.210 120.400 -0.037 0.000 2.182 120 D HA -0.140 4.496 4.640 -0.006 0.000 0.201 120 D C 1.477 177.767 176.300 -0.016 0.000 0.986 120 D CA 1.343 55.330 54.000 -0.022 0.000 0.847 120 D CB -0.387 40.404 40.800 -0.015 0.000 0.942 120 D HN 0.806 nan 8.370 nan 0.000 0.467 121 D N 0.452 120.839 120.400 -0.021 0.000 2.097 121 D HA -0.121 4.515 4.640 -0.006 0.000 0.195 121 D C 2.346 178.643 176.300 -0.005 0.000 0.989 121 D CA 0.478 54.471 54.000 -0.011 0.000 0.827 121 D CB -0.018 40.774 40.800 -0.014 0.000 0.966 121 D HN 0.185 nan 8.370 nan 0.000 0.456 122 L N 0.625 121.832 121.223 -0.026 0.000 2.046 122 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 122 L C 2.800 179.686 176.870 0.027 0.000 1.077 122 L CA 1.052 55.884 54.840 -0.013 0.000 0.747 122 L CB -0.267 41.717 42.059 -0.125 0.000 0.896 122 L HN 0.013 nan 8.230 nan 0.000 0.432 123 K N -0.379 120.021 120.400 0.000 0.000 2.103 123 K HA -0.183 4.133 4.320 -0.006 0.000 0.207 123 K C 1.917 178.538 176.600 0.036 0.000 1.048 123 K CA 1.442 57.744 56.287 0.026 0.000 0.930 123 K CB -0.287 32.217 32.500 0.006 0.000 0.716 123 K HN 0.419 nan 8.250 nan 0.000 0.444 124 G N 1.027 109.841 108.800 0.024 0.000 2.402 124 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.216 124 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.216 124 G C 1.250 176.170 174.900 0.033 0.000 1.162 124 G CA 0.707 45.821 45.100 0.024 0.000 0.777 124 G HN 0.280 nan 8.290 nan 0.000 0.539 125 K N -0.133 120.293 120.400 0.043 0.000 2.097 125 K HA 0.034 4.350 4.320 -0.006 0.000 0.206 125 K C 2.381 179.018 176.600 0.061 0.000 1.049 125 K CA 0.867 57.185 56.287 0.053 0.000 0.933 125 K CB -0.209 32.330 32.500 0.066 0.000 0.717 125 K HN 0.336 nan 8.250 nan 0.000 0.442 126 I N 0.750 121.369 120.570 0.081 0.000 2.315 126 I HA -0.238 3.929 4.170 -0.006 0.000 0.248 126 I C 1.995 178.139 176.117 0.046 0.000 1.117 126 I CA 1.195 62.542 61.300 0.078 0.000 1.404 126 I CB -0.361 37.708 38.000 0.114 0.000 1.071 126 I HN 0.157 nan 8.210 nan 0.000 0.419 127 T N -0.373 114.205 114.554 0.040 0.000 2.867 127 T HA -0.131 4.215 4.350 -0.006 0.000 0.268 127 T C 1.873 176.586 174.700 0.023 0.000 1.057 127 T CA 1.732 63.849 62.100 0.028 0.000 1.136 127 T CB -0.329 68.554 68.868 0.024 0.000 0.874 127 T HN 0.335 nan 8.240 nan 0.000 0.466 128 T N 1.856 116.425 114.554 0.025 0.000 2.867 128 T HA -0.038 4.308 4.350 -0.006 0.000 0.268 128 T C 2.181 176.890 174.700 0.016 0.000 1.057 128 T CA 0.741 62.853 62.100 0.020 0.000 1.136 128 T CB -0.334 68.547 68.868 0.022 0.000 0.874 128 T HN 0.218 nan 8.240 nan 0.000 0.466 129 V N 1.311 121.235 119.914 0.016 0.000 2.379 129 V HA -0.066 4.051 4.120 -0.006 0.000 0.245 129 V C 2.405 178.498 176.094 -0.003 0.000 1.044 129 V CA 1.430 63.732 62.300 0.003 0.000 1.036 129 V CB -0.486 31.337 31.823 0.001 0.000 0.664 129 V HN 0.349 nan 8.190 nan 0.000 0.453 130 K N 0.851 121.253 120.400 0.004 0.000 2.097 130 K HA -0.159 4.157 4.320 -0.006 0.000 0.205 130 K C 1.964 178.568 176.600 0.007 0.000 1.050 130 K CA 1.561 57.849 56.287 0.002 0.000 0.938 130 K CB -0.235 32.270 32.500 0.008 0.000 0.718 130 K HN 0.395 nan 8.250 nan 0.000 0.442 131 N N 0.613 119.320 118.700 0.012 0.000 2.120 131 N HA -0.149 4.588 4.740 -0.006 0.000 0.188 131 N C 1.608 177.130 175.510 0.021 0.000 1.024 131 N CA 1.534 54.594 53.050 0.016 0.000 0.852 131 N CB -0.485 38.012 38.487 0.017 0.000 1.003 131 N HN 0.353 nan 8.380 nan 0.000 0.424 132 A N 0.738 123.568 122.820 0.018 0.000 1.873 132 A HA -0.118 4.199 4.320 -0.006 0.000 0.215 132 A C 2.421 180.028 177.584 0.039 0.000 1.186 132 A CA 2.036 54.089 52.037 0.027 0.000 0.616 132 A CB -0.858 18.149 19.000 0.011 0.000 0.823 132 A HN 0.454 nan 8.150 nan 0.000 0.442 133 S N -0.851 114.853 115.700 0.006 0.000 2.368 133 S HA -0.163 4.303 4.470 -0.006 0.000 0.225 133 S C 1.861 176.485 174.600 0.041 0.000 1.030 133 S CA 1.954 60.151 58.200 -0.005 0.000 0.999 133 S CB -1.262 61.907 63.200 -0.052 0.000 0.844 133 S HN 0.458 nan 8.310 nan 0.000 0.459 134 T N 1.819 116.388 114.554 0.026 0.000 2.788 134 T HA -0.035 4.312 4.350 -0.006 0.000 0.268 134 T C 2.107 176.834 174.700 0.045 0.000 1.044 134 T CA 1.490 63.606 62.100 0.026 0.000 1.139 134 T CB -0.605 68.274 68.868 0.018 0.000 0.867 134 T HN 0.496 nan 8.240 nan 0.000 0.454 135 S N 0.215 115.949 115.700 0.058 0.000 2.368 135 S HA -0.040 4.427 4.470 -0.006 0.000 0.224 135 S C 1.648 176.293 174.600 0.076 0.000 1.029 135 S CA 0.887 59.121 58.200 0.057 0.000 0.988 135 S CB -0.430 62.804 63.200 0.056 0.000 0.838 135 S HN 0.552 nan 8.310 nan 0.000 0.462 136 F N 2.167 122.098 119.950 -0.032 0.000 2.075 136 F HA -0.075 4.448 4.527 -0.006 0.000 0.297 136 F C 1.773 177.558 175.800 -0.024 0.000 1.113 136 F CA 1.504 59.485 58.000 -0.031 0.000 1.218 136 F CB -0.390 38.577 39.000 -0.056 0.000 0.984 136 F HN 0.139 nan 8.300 nan 0.000 0.472 137 L N -0.316 120.957 121.223 0.083 0.000 2.042 137 L HA -0.241 4.096 4.340 -0.006 0.000 0.210 137 L C 2.374 179.267 176.870 0.038 0.000 1.076 137 L CA 1.845 56.660 54.840 -0.041 0.000 0.749 137 L CB -1.292 40.699 42.059 -0.113 0.000 0.893 137 L HN 0.190 nan 8.230 nan 0.000 0.432 138 T N -0.773 113.789 114.554 0.014 0.000 2.777 138 T HA -0.185 4.161 4.350 -0.006 0.000 0.266 138 T C 1.931 176.617 174.700 -0.022 0.000 1.040 138 T CA 1.434 63.544 62.100 0.016 0.000 1.141 138 T CB -0.057 68.819 68.868 0.014 0.000 0.868 138 T HN 0.089 nan 8.240 nan 0.000 0.444 139 K N 1.927 122.281 120.400 -0.075 0.000 2.062 139 K HA 0.203 4.519 4.320 -0.006 0.000 0.205 139 K C 2.218 178.731 176.600 -0.144 0.000 1.051 139 K CA 1.344 57.568 56.287 -0.105 0.000 0.941 139 K CB -0.767 31.661 32.500 -0.121 0.000 0.719 139 K HN 0.211 nan 8.250 nan 0.000 0.440 140 A N 0.978 123.657 122.820 -0.235 0.000 1.933 140 A HA -0.145 4.171 4.320 -0.006 0.000 0.218 140 A C 1.978 179.518 177.584 -0.073 0.000 1.175 140 A CA 1.713 53.630 52.037 -0.201 0.000 0.628 140 A CB -0.415 18.433 19.000 -0.253 0.000 0.814 140 A HN 0.358 nan 8.150 nan 0.000 0.444 141 K N 0.101 120.497 120.400 -0.005 0.000 2.057 141 K HA -0.110 4.206 4.320 -0.006 0.000 0.206 141 K C 2.369 178.947 176.600 -0.037 0.000 1.050 141 K CA 1.512 57.787 56.287 -0.020 0.000 0.935 141 K CB -0.213 32.307 32.500 0.035 0.000 0.715 141 K HN 0.623 nan 8.250 nan 0.000 0.439 142 S N 0.829 116.509 115.700 -0.033 0.000 2.474 142 S HA -0.047 4.419 4.470 -0.006 0.000 0.235 142 S C 1.239 175.815 174.600 -0.039 0.000 0.997 142 S CA 0.927 59.108 58.200 -0.032 0.000 0.949 142 S CB 0.093 63.277 63.200 -0.027 0.000 0.766 142 S HN 0.040 nan 8.310 nan 0.000 0.517 143 K N 1.458 121.827 120.400 -0.052 0.000 2.576 143 K HA 0.220 4.537 4.320 -0.006 0.000 0.209 143 K C 1.313 177.881 176.600 -0.053 0.000 1.049 143 K CA 0.321 56.577 56.287 -0.051 0.000 1.140 143 K CB -0.265 32.199 32.500 -0.059 0.000 0.871 143 K HN 0.437 nan 8.250 nan 0.000 0.479 144 T N 0.263 114.784 114.554 -0.056 0.000 2.803 144 T HA -0.146 4.200 4.350 -0.006 0.000 0.269 144 T C 1.735 176.406 174.700 -0.049 0.000 1.052 144 T CA 1.708 63.770 62.100 -0.063 0.000 1.136 144 T CB 0.122 68.950 68.868 -0.067 0.000 0.864 144 T HN 0.325 nan 8.240 nan 0.000 0.467 145 A N 0.903 123.700 122.820 -0.038 0.000 2.014 145 A HA -0.013 4.304 4.320 -0.006 0.000 0.218 145 A C 2.086 179.654 177.584 -0.027 0.000 1.163 145 A CA 1.632 53.651 52.037 -0.030 0.000 0.652 145 A CB -0.257 18.728 19.000 -0.024 0.000 0.808 145 A HN 0.658 nan 8.150 nan 0.000 0.449 146 D N -0.509 119.874 120.400 -0.028 0.000 2.324 146 D HA 0.093 4.729 4.640 -0.006 0.000 0.212 146 D C 1.626 177.912 176.300 -0.023 0.000 0.984 146 D CA 0.601 54.587 54.000 -0.023 0.000 0.885 146 D CB 0.046 40.833 40.800 -0.022 0.000 0.996 146 D HN 0.448 nan 8.370 nan 0.000 0.505 147 L N 0.232 121.436 121.223 -0.032 0.000 2.513 147 L HA 0.254 4.590 4.340 -0.006 0.000 0.222 147 L C 2.109 178.957 176.870 -0.035 0.000 1.096 147 L CA 0.402 55.224 54.840 -0.030 0.000 0.857 147 L CB 0.329 42.365 42.059 -0.038 0.000 1.026 147 L HN -0.018 nan 8.230 nan 0.000 0.469 148 G N 0.548 109.321 108.800 -0.044 0.000 3.126 148 G HA2 0.042 3.999 3.960 -0.006 0.000 0.224 148 G HA3 0.042 3.999 3.960 -0.006 0.000 0.224 148 G C 0.565 175.445 174.900 -0.034 0.000 1.142 148 G CA -0.292 44.779 45.100 -0.048 0.000 0.759 148 G HN 0.304 nan 8.290 nan 0.000 0.550 149 K N 0.041 120.425 120.400 -0.026 0.000 2.120 149 K HA 0.301 4.617 4.320 -0.006 0.000 0.245 149 K C 0.044 176.634 176.600 -0.016 0.000 1.024 149 K CA -0.388 55.887 56.287 -0.020 0.000 0.906 149 K CB 1.099 33.589 32.500 -0.017 0.000 1.051 149 K HN -0.264 nan 8.250 nan 0.000 0.491 150 D N -0.087 120.305 120.400 -0.013 0.000 2.264 150 D HA -0.106 4.530 4.640 -0.006 0.000 0.208 150 D C -0.328 175.967 176.300 -0.007 0.000 0.966 150 D CA 1.392 55.386 54.000 -0.010 0.000 0.864 150 D CB -0.004 40.790 40.800 -0.009 0.000 0.933 150 D HN 0.576 nan 8.370 nan 0.000 0.499 151 D N 0.053 120.449 120.400 -0.007 0.000 2.552 151 D HA 0.092 4.728 4.640 -0.006 0.000 0.285 151 D C -1.027 175.270 176.300 -0.004 0.000 1.206 151 D CA -0.366 53.632 54.000 -0.004 0.000 0.826 151 D CB 0.605 41.402 40.800 -0.004 0.000 1.179 151 D HN -0.320 nan 8.370 nan 0.000 0.508 152 V N 3.311 123.223 119.914 -0.003 0.000 2.446 152 V HA 0.109 4.226 4.120 -0.006 0.000 0.276 152 V C 1.024 177.119 176.094 0.001 0.000 1.030 152 V CA -0.107 62.192 62.300 -0.002 0.000 1.033 152 V CB 0.448 32.271 31.823 -0.000 0.000 0.993 152 V HN 0.198 nan 8.190 nan 0.000 0.477 153 K N 3.416 123.817 120.400 0.001 0.000 2.258 153 K HA 0.116 4.433 4.320 -0.006 0.000 0.264 153 K C 0.724 177.328 176.600 0.006 0.000 1.007 153 K CA -0.611 55.678 56.287 0.003 0.000 0.941 153 K CB 0.592 33.093 32.500 0.002 0.000 0.966 153 K HN 0.555 nan 8.250 nan 0.000 0.480 154 D N 1.671 122.075 120.400 0.007 0.000 2.154 154 D HA -0.260 4.377 4.640 -0.006 0.000 0.190 154 D C 1.728 178.035 176.300 0.010 0.000 1.003 154 D CA 2.040 56.045 54.000 0.009 0.000 0.849 154 D CB -0.298 40.507 40.800 0.008 0.000 0.942 154 D HN 0.673 nan 8.370 nan 0.000 0.446 155 A N 1.200 124.025 122.820 0.008 0.000 1.883 155 A HA -0.224 4.093 4.320 -0.006 0.000 0.217 155 A C 1.891 179.481 177.584 0.010 0.000 1.186 155 A CA 2.050 54.092 52.037 0.008 0.000 0.624 155 A CB -0.557 18.447 19.000 0.006 0.000 0.822 155 A HN 0.132 nan 8.150 nan 0.000 0.444 156 D N -0.098 120.307 120.400 0.007 0.000 2.144 156 D HA -0.061 4.575 4.640 -0.006 0.000 0.199 156 D C 2.208 178.515 176.300 0.012 0.000 0.984 156 D CA 1.386 55.389 54.000 0.006 0.000 0.834 156 D CB -0.279 40.522 40.800 0.001 0.000 0.955 156 D HN 0.463 nan 8.370 nan 0.000 0.465 157 A N 1.313 124.143 122.820 0.016 0.000 1.930 157 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 157 A C 2.107 179.712 177.584 0.036 0.000 1.175 157 A CA 1.242 53.295 52.037 0.027 0.000 0.627 157 A CB -0.281 18.734 19.000 0.025 0.000 0.815 157 A HN 0.117 nan 8.150 nan 0.000 0.443 158 K N -0.366 120.051 120.400 0.028 0.000 2.057 158 K HA -0.105 4.211 4.320 -0.006 0.000 0.206 158 K C 2.026 178.648 176.600 0.036 0.000 1.050 158 K CA 1.709 58.014 56.287 0.030 0.000 0.935 158 K CB -0.416 32.096 32.500 0.021 0.000 0.715 158 K HN 0.699 nan 8.250 nan 0.000 0.439 159 T N -1.587 112.983 114.554 0.027 0.000 3.077 159 T HA 0.015 4.361 4.350 -0.006 0.000 0.269 159 T C 1.642 176.364 174.700 0.036 0.000 1.146 159 T CA 0.903 63.018 62.100 0.026 0.000 1.091 159 T CB 0.032 68.907 68.868 0.012 0.000 0.892 159 T HN 0.171 nan 8.240 nan 0.000 0.533 160 A N 1.884 124.736 122.820 0.053 0.000 1.970 160 A HA 0.557 4.873 4.320 -0.006 0.000 0.204 160 A C 1.951 179.654 177.584 0.199 0.000 1.325 160 A CA 0.446 52.533 52.037 0.084 0.000 0.767 160 A CB 0.078 19.111 19.000 0.055 0.000 0.949 160 A HN 0.752 nan 8.150 nan 0.000 0.481 161 I N -3.991 116.672 120.570 0.154 0.000 3.966 161 I HA 0.390 4.557 4.170 -0.006 0.000 0.324 161 I C -0.647 175.510 176.117 0.068 0.000 1.517 161 I CA -0.213 61.175 61.300 0.146 0.000 1.117 161 I CB 0.901 38.985 38.000 0.140 0.000 1.190 161 I HN -0.053 nan 8.210 nan 0.000 0.466 162 D N 2.532 122.966 120.400 0.056 0.000 2.464 162 D HA 0.291 4.928 4.640 -0.006 0.000 0.243 162 D C 1.172 177.488 176.300 0.026 0.000 1.104 162 D CA -0.531 53.488 54.000 0.030 0.000 0.883 162 D CB 1.104 41.920 40.800 0.026 0.000 1.050 162 D HN 0.470 nan 8.370 nan 0.000 0.524 163 I N 0.916 121.495 120.570 0.015 0.000 2.439 163 I HA 0.033 4.199 4.170 -0.006 0.000 0.251 163 I C 1.664 177.786 176.117 0.008 0.000 1.139 163 I CA 0.681 61.988 61.300 0.012 0.000 1.438 163 I CB 0.039 38.038 38.000 -0.002 0.000 1.085 163 I HN 0.229 nan 8.210 nan 0.000 0.427 164 A N 0.566 123.389 122.820 0.005 0.000 2.119 164 A HA -0.071 4.245 4.320 -0.006 0.000 0.216 164 A C 0.897 178.485 177.584 0.007 0.000 1.152 164 A CA 0.565 52.605 52.037 0.004 0.000 0.708 164 A CB -0.760 18.241 19.000 0.001 0.000 0.805 164 A HN 0.588 nan 8.150 nan 0.000 0.460 165 D N 0.429 120.834 120.400 0.010 0.000 2.414 165 D HA 0.169 4.805 4.640 -0.006 0.000 0.242 165 D C 0.802 177.108 176.300 0.010 0.000 1.129 165 D CA 0.915 54.921 54.000 0.010 0.000 0.885 165 D CB 0.769 41.576 40.800 0.012 0.000 1.198 165 D HN 0.166 nan 8.370 nan 0.000 0.437 166 T N 1.154 115.713 114.554 0.008 0.000 3.419 166 T HA 0.561 4.907 4.350 -0.006 0.000 0.228 166 T C 0.554 175.258 174.700 0.007 0.000 0.939 166 T CA -0.517 61.588 62.100 0.007 0.000 0.992 166 T CB -0.136 68.736 68.868 0.006 0.000 1.186 166 T HN 0.310 nan 8.240 nan 0.000 0.612 167 G N 0.341 109.146 108.800 0.009 0.000 3.176 167 G HA2 0.728 4.684 3.960 -0.006 0.000 0.272 167 G HA3 0.728 4.684 3.960 -0.006 0.000 0.272 167 G C -0.502 174.404 174.900 0.010 0.000 1.349 167 G CA -0.695 44.410 45.100 0.009 0.000 0.953 167 G HN 0.636 nan 8.290 nan 0.000 0.559 168 A N -0.803 122.023 122.820 0.009 0.000 2.406 168 A HA 0.583 4.899 4.320 -0.006 0.000 0.243 168 A C 0.314 177.906 177.584 0.014 0.000 1.082 168 A CA 0.227 52.270 52.037 0.009 0.000 0.786 168 A CB 0.290 19.293 19.000 0.006 0.000 1.029 168 A HN 0.499 nan 8.150 nan 0.000 0.495 169 K N 0.297 120.706 120.400 0.015 0.000 3.012 169 K HA 0.111 4.427 4.320 -0.006 0.000 0.207 169 K C -0.389 176.221 176.600 0.017 0.000 1.130 169 K CA 0.073 56.373 56.287 0.022 0.000 1.021 169 K CB 0.687 33.203 32.500 0.026 0.000 0.736 169 K HN 0.772 nan 8.250 nan 0.000 0.448 170 D N 0.467 120.871 120.400 0.007 0.000 2.328 170 D HA -0.056 4.581 4.640 -0.006 0.000 0.226 170 D C 0.347 176.638 176.300 -0.015 0.000 1.066 170 D CA 0.152 54.151 54.000 -0.002 0.000 0.861 170 D CB 0.367 41.165 40.800 -0.003 0.000 0.912 170 D HN 0.089 nan 8.370 nan 0.000 0.521 171 K N -0.205 120.185 120.400 -0.018 0.000 2.646 171 K HA 0.395 4.711 4.320 -0.006 0.000 0.206 171 K C 0.641 177.186 176.600 -0.091 0.000 1.069 171 K CA 0.132 56.391 56.287 -0.046 0.000 1.067 171 K CB 1.461 33.941 32.500 -0.033 0.000 0.807 171 K HN 0.181 nan 8.250 nan 0.000 0.482 172 G N 0.553 109.311 108.800 -0.069 0.000 2.480 172 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.193 172 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.193 172 G C 1.056 176.051 174.900 0.158 0.000 1.004 172 G CA 0.027 45.069 45.100 -0.096 0.000 0.696 172 G HN 0.265 nan 8.290 nan 0.000 0.478 173 A N 0.668 123.560 122.820 0.120 0.000 1.902 173 A HA 0.149 4.465 4.320 -0.006 0.000 0.217 173 A C 1.933 179.577 177.584 0.099 0.000 1.181 173 A CA 2.527 54.640 52.037 0.127 0.000 0.623 173 A CB -0.376 18.670 19.000 0.077 0.000 0.818 173 A HN 0.668 nan 8.150 nan 0.000 0.443 174 E N 0.160 120.403 120.200 0.071 0.000 2.110 174 E HA -0.178 4.168 4.350 -0.006 0.000 0.193 174 E C 1.758 178.400 176.600 0.070 0.000 0.988 174 E CA 1.694 58.126 56.400 0.054 0.000 0.804 174 E CB -0.222 29.499 29.700 0.035 0.000 0.745 174 E HN 0.642 nan 8.360 nan 0.000 0.458 175 E N -0.347 119.918 120.200 0.108 0.000 2.150 175 E HA -0.120 4.226 4.350 -0.006 0.000 0.193 175 E C 1.777 178.459 176.600 0.137 0.000 0.985 175 E CA 0.831 57.313 56.400 0.135 0.000 0.814 175 E CB -0.197 29.614 29.700 0.185 0.000 0.752 175 E HN 0.228 nan 8.360 nan 0.000 0.466 176 L N 0.331 121.654 121.223 0.166 0.000 2.109 176 L HA -0.033 4.303 4.340 -0.006 0.000 0.207 176 L C 1.830 178.696 176.870 -0.006 0.000 1.086 176 L CA 1.366 56.225 54.840 0.031 0.000 0.760 176 L CB -0.188 41.888 42.059 0.029 0.000 0.910 176 L HN 0.147 nan 8.230 nan 0.000 0.437 177 I N -0.472 120.111 120.570 0.022 0.000 2.179 177 I HA -0.307 3.859 4.170 -0.006 0.000 0.242 177 I C 2.299 178.416 176.117 -0.000 0.000 1.088 177 I CA 1.263 62.566 61.300 0.005 0.000 1.357 177 I CB -0.382 37.628 38.000 0.016 0.000 1.051 177 I HN 0.230 nan 8.210 nan 0.000 0.409 178 K N 0.190 120.598 120.400 0.013 0.000 2.148 178 K HA -0.167 4.149 4.320 -0.006 0.000 0.204 178 K C 2.063 178.662 176.600 -0.002 0.000 1.050 178 K CA 1.120 57.414 56.287 0.011 0.000 0.942 178 K CB -0.380 32.134 32.500 0.023 0.000 0.724 178 K HN 0.229 nan 8.250 nan 0.000 0.446 179 L N 1.955 123.168 121.223 -0.016 0.000 2.109 179 L HA -0.060 4.276 4.340 -0.006 0.000 0.207 179 L C 1.692 178.525 176.870 -0.062 0.000 1.086 179 L CA 1.585 56.398 54.840 -0.045 0.000 0.760 179 L CB -0.544 41.462 42.059 -0.088 0.000 0.910 179 L HN 0.118 nan 8.230 nan 0.000 0.437 180 N N -0.861 117.799 118.700 -0.067 0.000 2.106 180 N HA -0.155 4.581 4.740 -0.006 0.000 0.188 180 N C 1.591 177.080 175.510 -0.034 0.000 1.029 180 N CA 2.008 55.011 53.050 -0.079 0.000 0.848 180 N CB -0.154 38.289 38.487 -0.074 0.000 1.007 180 N HN 0.419 nan 8.380 nan 0.000 0.423 181 T N 1.382 115.928 114.554 -0.014 0.000 2.684 181 T HA -0.096 4.250 4.350 -0.006 0.000 0.267 181 T C 2.019 176.728 174.700 0.015 0.000 1.036 181 T CA 1.429 63.533 62.100 0.006 0.000 1.148 181 T CB -0.315 68.557 68.868 0.007 0.000 0.863 181 T HN 0.327 nan 8.240 nan 0.000 0.436 182 A N 1.049 123.874 122.820 0.008 0.000 1.877 182 A HA -0.031 4.285 4.320 -0.006 0.000 0.216 182 A C 2.251 179.851 177.584 0.027 0.000 1.186 182 A CA 1.263 53.309 52.037 0.016 0.000 0.620 182 A CB -0.734 18.270 19.000 0.008 0.000 0.822 182 A HN 0.416 nan 8.150 nan 0.000 0.443 183 I N 0.220 120.802 120.570 0.019 0.000 2.493 183 I HA -0.142 4.024 4.170 -0.006 0.000 0.254 183 I C 1.228 177.438 176.117 0.154 0.000 1.160 183 I CA 1.422 62.757 61.300 0.057 0.000 1.445 183 I CB -0.405 37.597 38.000 0.004 0.000 1.086 183 I HN 0.229 nan 8.210 nan 0.000 0.433 184 D N 0.565 121.044 120.400 0.133 0.000 2.178 184 D HA -0.072 4.565 4.640 -0.006 0.000 0.202 184 D C 2.234 178.582 176.300 0.080 0.000 0.974 184 D CA 1.375 55.471 54.000 0.161 0.000 0.841 184 D CB -0.124 40.744 40.800 0.113 0.000 0.953 184 D HN 0.446 nan 8.370 nan 0.000 0.478 185 A N 0.466 123.321 122.820 0.059 0.000 1.897 185 A HA -0.068 4.248 4.320 -0.006 0.000 0.215 185 A C 2.106 179.720 177.584 0.049 0.000 1.181 185 A CA 0.661 52.725 52.037 0.043 0.000 0.620 185 A CB -0.617 18.405 19.000 0.037 0.000 0.821 185 A HN 0.214 nan 8.150 nan 0.000 0.443 186 L N -0.671 120.587 121.223 0.058 0.000 2.046 186 L HA -0.098 4.238 4.340 -0.006 0.000 0.208 186 L C 2.239 179.143 176.870 0.055 0.000 1.077 186 L CA 1.890 56.773 54.840 0.072 0.000 0.747 186 L CB -0.571 41.525 42.059 0.063 0.000 0.896 186 L HN 0.363 nan 8.230 nan 0.000 0.432 187 L N -1.240 119.995 121.223 0.019 0.000 2.093 187 L HA -0.152 4.184 4.340 -0.006 0.000 0.208 187 L C 2.304 179.151 176.870 -0.039 0.000 1.085 187 L CA 2.240 57.047 54.840 -0.055 0.000 0.755 187 L CB -0.998 40.942 42.059 -0.199 0.000 0.904 187 L HN 0.291 nan 8.230 nan 0.000 0.435 188 T N -0.903 113.642 114.554 -0.016 0.000 2.684 188 T HA -0.161 4.185 4.350 -0.006 0.000 0.267 188 T C 1.933 176.642 174.700 0.016 0.000 1.036 188 T CA 1.787 63.883 62.100 -0.007 0.000 1.148 188 T CB -0.278 68.593 68.868 0.005 0.000 0.863 188 T HN 0.431 nan 8.240 nan 0.000 0.436 189 S N 1.206 116.930 115.700 0.040 0.000 2.383 189 S HA 0.055 4.522 4.470 -0.006 0.000 0.227 189 S C 2.538 177.190 174.600 0.088 0.000 1.026 189 S CA 0.815 59.048 58.200 0.056 0.000 0.981 189 S CB -0.433 62.805 63.200 0.064 0.000 0.818 189 S HN 0.574 nan 8.310 nan 0.000 0.472 190 A N 1.649 124.551 122.820 0.136 0.000 1.930 190 A HA -0.083 4.234 4.320 -0.006 0.000 0.217 190 A C 1.978 179.627 177.584 0.109 0.000 1.175 190 A CA 1.188 53.354 52.037 0.215 0.000 0.627 190 A CB -0.412 18.714 19.000 0.210 0.000 0.815 190 A HN 0.507 nan 8.150 nan 0.000 0.443 191 E N -0.424 119.801 120.200 0.041 0.000 2.216 191 E HA 0.026 4.372 4.350 -0.006 0.000 0.192 191 E C 2.190 178.799 176.600 0.015 0.000 0.988 191 E CA 0.586 56.992 56.400 0.011 0.000 0.834 191 E CB -0.164 29.521 29.700 -0.025 0.000 0.772 191 E HN 0.622 nan 8.360 nan 0.000 0.479 192 A N 1.450 124.282 122.820 0.020 0.000 1.898 192 A HA -0.043 4.274 4.320 -0.006 0.000 0.216 192 A C 2.379 179.972 177.584 0.015 0.000 1.181 192 A CA 1.414 53.459 52.037 0.013 0.000 0.620 192 A CB -0.462 18.545 19.000 0.013 0.000 0.819 192 A HN 0.277 nan 8.150 nan 0.000 0.442 193 A N -0.530 122.305 122.820 0.025 0.000 1.933 193 A HA 0.017 4.334 4.320 -0.006 0.000 0.218 193 A C 2.213 179.808 177.584 0.018 0.000 1.175 193 A CA 1.747 53.794 52.037 0.016 0.000 0.628 193 A CB -0.804 18.205 19.000 0.016 0.000 0.814 193 A HN 0.346 nan 8.150 nan 0.000 0.444 194 V N 0.468 120.399 119.914 0.028 0.000 2.270 194 V HA -0.232 3.884 4.120 -0.006 0.000 0.245 194 V C 3.062 179.162 176.094 0.010 0.000 1.043 194 V CA 2.491 64.804 62.300 0.022 0.000 1.014 194 V CB -1.310 30.527 31.823 0.023 0.000 0.645 194 V HN 0.842 nan 8.190 nan 0.000 0.447 195 T N -1.136 113.422 114.554 0.007 0.000 2.867 195 T HA -0.093 4.253 4.350 -0.006 0.000 0.268 195 T C 1.881 176.582 174.700 0.001 0.000 1.057 195 T CA 1.419 63.520 62.100 0.002 0.000 1.136 195 T CB -0.396 68.471 68.868 -0.000 0.000 0.874 195 T HN 0.438 nan 8.240 nan 0.000 0.466 196 A N 1.791 124.611 122.820 0.001 0.000 1.898 196 A HA 0.382 4.699 4.320 -0.006 0.000 0.216 196 A C 2.800 180.383 177.584 -0.002 0.000 1.181 196 A CA 1.720 53.756 52.037 -0.001 0.000 0.620 196 A CB -1.327 17.671 19.000 -0.003 0.000 0.819 196 A HN 0.764 nan 8.150 nan 0.000 0.442 197 A N -0.216 122.603 122.820 -0.000 0.000 1.968 197 A HA 0.029 4.345 4.320 -0.006 0.000 0.217 197 A C 1.934 179.518 177.584 -0.000 0.000 1.169 197 A CA 1.402 53.438 52.037 -0.001 0.000 0.638 197 A CB -0.395 18.606 19.000 0.001 0.000 0.812 197 A HN 0.401 nan 8.150 nan 0.000 0.446 198 I N 0.810 121.380 120.570 0.001 0.000 2.252 198 I HA -0.165 4.002 4.170 -0.006 0.000 0.245 198 I C 1.503 177.620 176.117 -0.001 0.000 1.102 198 I CA 1.195 62.495 61.300 0.000 0.000 1.385 198 I CB -1.682 36.318 38.000 0.000 0.000 1.064 198 I HN 0.274 nan 8.210 nan 0.000 0.414 199 N N 1.350 120.049 118.700 -0.001 0.000 2.396 199 N HA -0.025 4.711 4.740 -0.006 0.000 0.180 199 N C 1.813 177.322 175.510 -0.002 0.000 1.028 199 N CA 1.121 54.170 53.050 -0.002 0.000 0.893 199 N CB -0.150 38.336 38.487 -0.002 0.000 0.967 199 N HN 0.337 nan 8.380 nan 0.000 0.440 200 A N 0.488 123.307 122.820 -0.002 0.000 2.119 200 A HA 0.076 4.392 4.320 -0.006 0.000 0.217 200 A C 1.167 178.749 177.584 -0.003 0.000 1.153 200 A CA 0.388 52.423 52.037 -0.003 0.000 0.692 200 A CB -0.240 18.758 19.000 -0.004 0.000 0.799 200 A HN 0.140 nan 8.150 nan 0.000 0.458 201 L N 0.000 121.222 121.223 -0.002 0.000 2.949 201 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 201 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 201 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502