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 3lw5_1_1 DATA FIRST_RESID 57 DATA SEQUENCE SAPGDFGFDP LGLGEVPANL ERYKESELIH CRWAMLAVPG ILVPEALGYG DATA SEQUENCE XXXXXQEWAA LPGGQATYLG NPVPWGTLPT ILAIEFLAIA FVEHQRSMEK DATA SEQUENCE DPEKKKYPGG AFDPLGYSKD PKKLEELKVK EIKNGRLALL AFVGFCVQQS DATA SEQUENCE AYPGTGPLEN LATHLADPWH 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.605 174.600 0.009 0.000 1.055 57 S CA 0.000 58.202 58.200 0.003 0.000 1.107 57 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 58 A N 2.504 125.336 122.820 0.020 0.000 1.883 58 A HA 0.055 4.373 4.320 -0.004 0.000 0.217 58 A C -1.240 176.371 177.584 0.044 0.000 1.186 58 A CA 1.522 53.578 52.037 0.030 0.000 0.624 58 A CB -1.133 17.887 19.000 0.033 0.000 0.822 58 A HN 0.480 nan 8.150 nan 0.000 0.444 59 P HA 0.407 nan 4.420 nan 0.000 0.293 59 P C -0.781 176.539 177.300 0.033 0.000 1.427 59 P CA -0.099 63.033 63.100 0.054 0.000 1.031 59 P CB 1.167 32.906 31.700 0.064 0.000 1.035 60 G N 2.583 111.391 108.800 0.014 0.000 2.448 60 G HA2 0.253 4.211 3.960 -0.004 0.000 0.309 60 G HA3 0.253 4.211 3.960 -0.004 0.000 0.309 60 G C -0.143 174.784 174.900 0.045 0.000 1.027 60 G CA -0.217 44.894 45.100 0.018 0.000 1.104 60 G HN 0.480 nan 8.290 nan 0.000 0.428 61 D N 0.503 120.964 120.400 0.102 0.000 2.697 61 D HA -0.184 4.453 4.640 -0.004 0.000 0.238 61 D C -0.418 176.091 176.300 0.349 0.000 1.152 61 D CA 1.214 55.312 54.000 0.164 0.000 0.666 61 D CB -1.408 39.460 40.800 0.114 0.000 1.037 61 D HN 0.534 nan 8.370 nan 0.000 0.423 62 F N 0.468 120.433 119.950 0.024 0.000 2.366 62 F HA 0.484 5.009 4.527 -0.004 0.000 0.366 62 F C 1.368 177.185 175.800 0.029 0.000 1.096 62 F CA 0.198 58.220 58.000 0.037 0.000 1.060 62 F CB 1.204 40.229 39.000 0.042 0.000 1.282 62 F HN 0.273 nan 8.300 nan 0.000 0.450 63 G N 3.225 112.063 108.800 0.063 0.000 2.685 63 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.387 63 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.387 63 G C 0.003 174.817 174.900 -0.143 0.000 1.324 63 G CA -0.167 44.858 45.100 -0.125 0.000 0.878 63 G HN 0.689 nan 8.290 nan 0.000 0.527 64 F N 0.261 120.083 119.950 -0.212 0.000 2.014 64 F HA 0.367 4.892 4.527 -0.004 0.000 0.295 64 F C 1.153 176.902 175.800 -0.085 0.000 1.145 64 F CA 2.172 60.087 58.000 -0.141 0.000 1.178 64 F CB -0.341 38.568 39.000 -0.153 0.000 0.972 64 F HN 0.827 nan 8.300 nan 0.000 0.476 65 D N -0.643 118.754 120.400 -1.673 0.000 3.374 65 D HA 0.264 4.902 4.640 -0.004 0.000 0.259 65 D C -1.961 173.816 176.300 -0.870 0.000 1.376 65 D CA -0.938 52.586 54.000 -0.793 0.000 1.030 65 D CB 0.017 40.771 40.800 -0.077 0.000 1.281 65 D HN -0.087 nan 8.370 nan 0.000 0.637 66 P HA -0.090 nan 4.420 nan 0.000 0.215 66 P C 1.822 178.986 177.300 -0.228 0.000 1.157 66 P CA 2.115 65.096 63.100 -0.199 0.000 0.874 66 P CB -0.330 31.331 31.700 -0.064 0.000 0.790 67 L N -1.629 119.441 121.223 -0.255 0.000 1.994 67 L HA 0.046 4.384 4.340 -0.004 0.000 0.208 67 L C 2.576 179.318 176.870 -0.212 0.000 1.071 67 L CA 2.708 57.437 54.840 -0.186 0.000 0.745 67 L CB -2.449 39.533 42.059 -0.129 0.000 0.892 67 L HN -0.036 nan 8.230 nan 0.000 0.431 68 G N 0.615 109.217 108.800 -0.330 0.000 2.433 68 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.216 68 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.216 68 G C 0.811 175.606 174.900 -0.174 0.000 1.186 68 G CA 0.846 45.814 45.100 -0.221 0.000 0.779 68 G HN 0.284 nan 8.290 nan 0.000 0.543 69 L N -0.370 120.716 121.223 -0.230 0.000 2.470 69 L HA 0.476 4.814 4.340 -0.004 0.000 0.243 69 L C 1.955 178.739 176.870 -0.144 0.000 1.227 69 L CA 0.879 55.622 54.840 -0.161 0.000 0.824 69 L CB -0.106 41.848 42.059 -0.175 0.000 1.175 69 L HN 0.493 nan 8.230 nan 0.000 0.503 70 G N 0.357 109.096 108.800 -0.101 0.000 2.690 70 G HA2 -0.484 3.474 3.960 -0.004 0.000 0.334 70 G HA3 -0.484 3.474 3.960 -0.004 0.000 0.334 70 G C 1.055 175.909 174.900 -0.076 0.000 1.250 70 G CA 1.086 46.137 45.100 -0.083 0.000 0.994 70 G HN 0.920 nan 8.290 nan 0.000 0.549 71 E N 0.168 120.322 120.200 -0.076 0.000 2.070 71 E HA -0.079 4.269 4.350 -0.004 0.000 0.197 71 E C 2.563 179.128 176.600 -0.057 0.000 1.004 71 E CA 2.877 59.242 56.400 -0.057 0.000 0.805 71 E CB -0.364 29.306 29.700 -0.050 0.000 0.744 71 E HN 0.511 nan 8.360 nan 0.000 0.451 72 V N 1.740 121.611 119.914 -0.071 0.000 2.323 72 V HA -0.086 4.032 4.120 -0.004 0.000 0.244 72 V C -0.566 175.499 176.094 -0.049 0.000 1.041 72 V CA 1.877 64.143 62.300 -0.056 0.000 1.025 72 V CB -1.146 30.643 31.823 -0.057 0.000 0.656 72 V HN 0.410 nan 8.190 nan 0.000 0.451 73 P HA -0.099 nan 4.420 nan 0.000 0.214 73 P C 1.681 178.961 177.300 -0.033 0.000 1.162 73 P CA 2.249 65.326 63.100 -0.039 0.000 0.874 73 P CB -0.018 31.658 31.700 -0.040 0.000 0.784 74 A N 0.578 123.375 122.820 -0.038 0.000 1.858 74 A HA -0.170 4.148 4.320 -0.004 0.000 0.216 74 A C 2.153 179.718 177.584 -0.032 0.000 1.190 74 A CA 1.997 54.015 52.037 -0.032 0.000 0.617 74 A CB -1.163 17.816 19.000 -0.034 0.000 0.827 74 A HN 0.195 nan 8.150 nan 0.000 0.443 75 N N -1.148 117.530 118.700 -0.038 0.000 2.482 75 N HA 0.061 4.799 4.740 -0.004 0.000 0.179 75 N C 1.538 177.022 175.510 -0.043 0.000 1.039 75 N CA 0.488 53.514 53.050 -0.040 0.000 0.884 75 N CB -0.336 38.127 38.487 -0.040 0.000 1.113 75 N HN 0.257 nan 8.380 nan 0.000 0.440 76 L N 2.157 123.356 121.223 -0.040 0.000 1.990 76 L HA -0.191 4.146 4.340 -0.004 0.000 0.213 76 L C 2.090 178.934 176.870 -0.042 0.000 1.072 76 L CA 1.807 56.623 54.840 -0.040 0.000 0.755 76 L CB -0.402 41.638 42.059 -0.032 0.000 0.889 76 L HN 0.003 nan 8.230 nan 0.000 0.432 77 E N -1.111 119.069 120.200 -0.033 0.000 2.106 77 E HA -0.183 4.164 4.350 -0.004 0.000 0.192 77 E C 2.319 178.901 176.600 -0.030 0.000 0.984 77 E CA 0.865 57.248 56.400 -0.027 0.000 0.806 77 E CB -0.261 29.429 29.700 -0.016 0.000 0.750 77 E HN 0.284 nan 8.360 nan 0.000 0.458 78 R N -0.694 119.787 120.500 -0.033 0.000 2.096 78 R HA -0.193 4.144 4.340 -0.004 0.000 0.235 78 R C 2.497 178.762 176.300 -0.060 0.000 1.127 78 R CA 1.659 57.739 56.100 -0.034 0.000 0.968 78 R CB -0.399 29.881 30.300 -0.033 0.000 0.861 78 R HN 0.443 nan 8.270 nan 0.000 0.440 79 Y N 1.457 121.713 120.300 -0.073 0.000 2.509 79 Y HA -0.039 4.508 4.550 -0.004 0.000 0.293 79 Y C 1.921 177.745 175.900 -0.126 0.000 1.133 79 Y CA 1.431 59.465 58.100 -0.110 0.000 1.283 79 Y CB -0.490 37.911 38.460 -0.099 0.000 1.001 79 Y HN 0.348 nan 8.280 nan 0.000 0.555 80 K N 0.704 121.053 120.400 -0.085 0.000 2.186 80 K HA -0.064 4.254 4.320 -0.004 0.000 0.202 80 K C 1.695 178.266 176.600 -0.049 0.000 1.052 80 K CA 1.211 57.451 56.287 -0.078 0.000 0.965 80 K CB -0.333 32.138 32.500 -0.049 0.000 0.746 80 K HN 0.666 nan 8.250 nan 0.000 0.457 81 E N 1.840 122.027 120.200 -0.023 0.000 2.072 81 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 81 E C 1.569 178.241 176.600 0.120 0.000 0.985 81 E CA 1.344 57.770 56.400 0.044 0.000 0.801 81 E CB -0.173 29.548 29.700 0.034 0.000 0.750 81 E HN 0.142 nan 8.360 nan 0.000 0.452 82 S N 0.650 116.302 115.700 -0.079 0.000 2.440 82 S HA -0.162 4.306 4.470 -0.004 0.000 0.238 82 S C 1.637 175.420 174.600 -1.362 0.000 1.010 82 S CA 1.336 59.299 58.200 -0.395 0.000 0.972 82 S CB -0.235 62.658 63.200 -0.511 0.000 0.774 82 S HN 0.306 nan 8.310 nan 0.000 0.501 83 E N 1.300 121.337 120.200 -0.273 0.000 2.107 83 E HA -0.013 4.335 4.350 -0.004 0.000 0.191 83 E C 1.664 178.580 176.600 0.526 0.000 0.982 83 E CA 0.766 57.177 56.400 0.017 0.000 0.809 83 E CB -0.298 29.349 29.700 -0.088 0.000 0.756 83 E HN 0.350 nan 8.360 nan 0.000 0.459 84 L N 0.064 121.511 121.223 0.373 0.000 2.093 84 L HA -0.062 4.276 4.340 -0.004 0.000 0.208 84 L C 2.317 179.198 176.870 0.018 0.000 1.085 84 L CA 1.128 56.052 54.840 0.140 0.000 0.755 84 L CB -0.456 41.648 42.059 0.073 0.000 0.904 84 L HN 0.170 nan 8.230 nan 0.000 0.435 85 I N -1.070 119.348 120.570 -0.254 0.000 2.315 85 I HA -0.266 3.902 4.170 -0.004 0.000 0.248 85 I C 2.428 178.371 176.117 -0.290 0.000 1.117 85 I CA 0.960 62.002 61.300 -0.430 0.000 1.404 85 I CB -0.562 36.998 38.000 -0.733 0.000 1.071 85 I HN 0.393 nan 8.210 nan 0.000 0.419 86 H N 0.176 119.318 119.070 0.120 0.000 2.462 86 H HA -0.108 4.445 4.556 -0.004 0.000 0.292 86 H C 2.582 177.967 175.328 0.095 0.000 1.049 86 H CA 1.602 57.715 56.048 0.109 0.000 1.334 86 H CB -0.580 29.162 29.762 -0.032 0.000 1.404 86 H HN 0.575 nan 8.280 nan 0.000 0.544 87 C N 1.984 121.388 119.300 0.173 0.000 2.457 87 C HA 0.039 4.496 4.460 -0.004 0.000 0.278 87 C C 2.670 177.741 174.990 0.135 0.000 1.309 87 C CA 0.083 59.169 59.018 0.113 0.000 1.735 87 C CB -0.591 27.194 27.740 0.074 0.000 1.992 87 C HN 0.359 nan 8.230 nan 0.000 0.493 88 R N -0.930 119.633 120.500 0.105 0.000 2.115 88 R HA -0.098 4.240 4.340 -0.004 0.000 0.230 88 R C 2.008 178.378 176.300 0.118 0.000 1.111 88 R CA 1.884 58.026 56.100 0.070 0.000 0.976 88 R CB -0.512 29.782 30.300 -0.010 0.000 0.870 88 R HN 0.669 nan 8.270 nan 0.000 0.445 89 W N 1.230 122.512 121.300 -0.029 0.000 2.335 89 W HA -0.184 4.474 4.660 -0.004 0.000 0.311 89 W C 2.602 179.125 176.519 0.007 0.000 1.213 89 W CA 2.049 59.386 57.345 -0.013 0.000 1.274 89 W CB -0.466 28.993 29.460 -0.002 0.000 1.148 89 W HN 0.149 nan 8.180 nan 0.000 0.498 90 A N -0.868 122.131 122.820 0.298 0.000 1.873 90 A HA -0.220 4.098 4.320 -0.004 0.000 0.215 90 A C 1.885 179.549 177.584 0.135 0.000 1.186 90 A CA 2.012 54.166 52.037 0.194 0.000 0.616 90 A CB -1.011 18.091 19.000 0.169 0.000 0.823 90 A HN 0.246 nan 8.150 nan 0.000 0.442 91 M N -0.108 119.564 119.600 0.120 0.000 2.149 91 M HA -0.082 4.396 4.480 -0.004 0.000 0.261 91 M C 1.766 178.100 176.300 0.057 0.000 1.064 91 M CA 1.363 56.715 55.300 0.086 0.000 1.102 91 M CB -0.927 31.714 32.600 0.068 0.000 1.369 91 M HN 0.313 nan 8.290 nan 0.000 0.408 92 L N 0.469 121.720 121.223 0.046 0.000 2.042 92 L HA -0.114 4.224 4.340 -0.004 0.000 0.210 92 L C 2.287 179.156 176.870 -0.001 0.000 1.076 92 L CA 2.361 57.199 54.840 -0.004 0.000 0.749 92 L CB -1.741 40.288 42.059 -0.050 0.000 0.893 92 L HN 0.432 nan 8.230 nan 0.000 0.432 93 A N -0.827 122.016 122.820 0.038 0.000 1.933 93 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 93 A C 2.251 179.855 177.584 0.034 0.000 1.175 93 A CA 1.997 54.059 52.037 0.041 0.000 0.628 93 A CB -0.742 18.305 19.000 0.079 0.000 0.814 93 A HN 0.367 nan 8.150 nan 0.000 0.444 94 V N -0.527 119.412 119.914 0.042 0.000 2.453 94 V HA -0.105 4.013 4.120 -0.004 0.000 0.247 94 V C -0.346 175.757 176.094 0.016 0.000 1.048 94 V CA 1.815 64.136 62.300 0.035 0.000 1.049 94 V CB -1.824 30.028 31.823 0.048 0.000 0.672 94 V HN 0.340 nan 8.190 nan 0.000 0.457 95 P HA -0.089 nan 4.420 nan 0.000 0.218 95 P C 1.859 179.152 177.300 -0.012 0.000 1.149 95 P CA 1.884 64.979 63.100 -0.008 0.000 0.817 95 P CB -0.344 31.344 31.700 -0.019 0.000 0.785 96 G N 1.035 109.829 108.800 -0.010 0.000 2.469 96 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.219 96 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.219 96 G C 1.195 176.089 174.900 -0.009 0.000 1.150 96 G CA 0.705 45.797 45.100 -0.014 0.000 0.763 96 G HN 0.236 nan 8.290 nan 0.000 0.561 97 I N -0.182 120.388 120.570 0.001 0.000 3.982 97 I HA -0.194 3.974 4.170 -0.004 0.000 0.063 97 I C 1.918 178.029 176.117 -0.009 0.000 0.778 97 I CA 1.790 63.090 61.300 -0.000 0.000 1.209 97 I CB -0.718 37.288 38.000 0.010 0.000 1.050 97 I HN 0.438 nan 8.210 nan 0.000 0.456 98 L N -1.666 119.553 121.223 -0.007 0.000 3.898 98 L HA -0.179 4.159 4.340 -0.004 0.000 0.382 98 L C 0.028 176.888 176.870 -0.017 0.000 0.711 98 L CA 1.498 56.331 54.840 -0.010 0.000 2.828 98 L CB -1.692 40.361 42.059 -0.010 0.000 0.852 98 L HN 0.462 nan 8.230 nan 0.000 0.694 99 V N 1.191 121.092 119.914 -0.021 0.000 2.409 99 V HA 0.504 4.622 4.120 -0.004 0.000 0.291 99 V C -1.950 174.129 176.094 -0.026 0.000 1.020 99 V CA -1.218 61.068 62.300 -0.025 0.000 0.848 99 V CB 1.350 33.155 31.823 -0.031 0.000 0.990 99 V HN 0.110 nan 8.190 nan 0.000 0.430 100 P HA 0.200 nan 4.420 nan 0.000 0.272 100 P C 0.649 177.931 177.300 -0.031 0.000 1.223 100 P CA 0.090 63.177 63.100 -0.022 0.000 0.784 100 P CB 0.434 32.124 31.700 -0.016 0.000 0.923 101 E N -0.297 119.882 120.200 -0.035 0.000 3.673 101 E HA -0.263 4.084 4.350 -0.004 0.000 0.309 101 E C -0.587 175.977 176.600 -0.060 0.000 0.819 101 E CA 1.007 57.382 56.400 -0.041 0.000 1.111 101 E CB -1.566 28.116 29.700 -0.030 0.000 1.561 101 E HN 0.499 nan 8.360 nan 0.000 0.450 102 A N 0.899 123.679 122.820 -0.066 0.000 2.346 102 A HA 0.536 4.853 4.320 -0.004 0.000 0.252 102 A C 0.976 178.478 177.584 -0.137 0.000 1.089 102 A CA 0.283 52.266 52.037 -0.091 0.000 0.797 102 A CB 0.313 19.269 19.000 -0.073 0.000 1.047 102 A HN 0.338 nan 8.150 nan 0.000 0.494 103 L N 2.105 123.205 121.223 -0.205 0.000 2.784 103 L HA 0.292 4.629 4.340 -0.004 0.000 0.241 103 L C 1.461 178.052 176.870 -0.464 0.000 1.352 103 L CA -0.067 54.538 54.840 -0.391 0.000 0.911 103 L CB 0.018 41.793 42.059 -0.474 0.000 1.227 103 L HN 0.948 nan 8.230 nan 0.000 0.501 104 G N -0.172 108.480 108.800 -0.247 0.000 2.442 104 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.219 104 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.219 104 G C 0.643 175.511 174.900 -0.053 0.000 1.141 104 G CA 0.876 45.903 45.100 -0.122 0.000 0.763 104 G HN 0.456 nan 8.290 nan 0.000 0.554 105 Y N -0.983 119.310 120.300 -0.012 0.000 2.877 105 Y HA -0.269 4.279 4.550 -0.004 0.000 0.467 105 Y C 2.000 177.891 175.900 -0.016 0.000 1.185 105 Y CA 0.439 58.531 58.100 -0.014 0.000 2.565 105 Y CB -1.815 36.635 38.460 -0.016 0.000 1.217 105 Y HN 0.519 nan 8.280 nan 0.000 0.629 113 E N -1.226 118.923 120.200 -0.086 0.000 4.047 113 E HA -0.199 4.149 4.350 -0.004 0.000 0.340 113 E C -1.399 175.366 176.600 0.276 0.000 0.720 113 E CA 1.015 57.497 56.400 0.137 0.000 1.320 113 E CB -1.782 27.966 29.700 0.080 0.000 1.685 113 E HN 0.524 nan 8.360 nan 0.000 0.416 114 W N -2.102 119.209 121.300 0.019 0.000 5.963 114 W HA -0.202 4.455 4.660 -0.004 0.000 0.400 114 W C 0.187 176.721 176.519 0.024 0.000 1.530 114 W CA 0.496 57.853 57.345 0.019 0.000 1.004 114 W CB -1.893 27.579 29.460 0.019 0.000 2.706 114 W HN 0.436 nan 8.180 nan 0.000 1.495 115 A N 0.190 123.099 122.820 0.148 0.000 2.276 115 A HA 0.876 5.194 4.320 -0.004 0.000 0.316 115 A C 1.125 178.761 177.584 0.086 0.000 1.229 115 A CA 0.290 52.396 52.037 0.115 0.000 0.851 115 A CB 1.335 20.385 19.000 0.083 0.000 1.165 115 A HN 1.849 nan 8.150 nan 0.000 0.513 116 A N 2.734 125.609 122.820 0.093 0.000 3.447 116 A HA 0.016 4.334 4.320 -0.004 0.000 0.239 116 A C 0.665 178.298 177.584 0.082 0.000 1.238 116 A CA 0.215 52.297 52.037 0.075 0.000 1.344 116 A CB -2.523 16.510 19.000 0.055 0.000 1.092 116 A HN 2.254 nan 8.150 nan 0.000 0.899 117 L N -3.319 117.965 121.223 0.103 0.000 3.632 117 L HA -0.171 4.167 4.340 -0.004 0.000 0.510 117 L C -0.118 176.808 176.870 0.095 0.000 1.299 117 L CA 1.217 56.124 54.840 0.112 0.000 0.829 117 L CB -3.194 38.938 42.059 0.122 0.000 1.559 117 L HN 0.702 nan 8.230 nan 0.000 0.857 118 P HA 0.181 nan 4.420 nan 0.000 0.222 118 P C 1.159 178.494 177.300 0.058 0.000 1.157 118 P CA 1.649 64.780 63.100 0.052 0.000 0.816 118 P CB 1.002 32.712 31.700 0.016 0.000 0.813 119 G N -0.937 107.895 108.800 0.052 0.000 4.170 119 G HA2 0.328 4.285 3.960 -0.004 0.000 0.143 119 G HA3 0.328 4.285 3.960 -0.004 0.000 0.143 119 G C 0.002 174.933 174.900 0.051 0.000 1.261 119 G CA 0.338 45.484 45.100 0.076 0.000 1.043 119 G HN 0.535 nan 8.290 nan 0.000 0.382 120 G N -0.206 108.626 108.800 0.053 0.000 2.448 120 G HA2 0.481 4.439 3.960 -0.004 0.000 0.324 120 G HA3 0.481 4.439 3.960 -0.004 0.000 0.324 120 G C 0.273 175.316 174.900 0.239 0.000 1.203 120 G CA 0.399 45.545 45.100 0.077 0.000 0.954 120 G HN 0.383 nan 8.290 nan 0.000 0.480 121 Q N 1.059 121.074 119.800 0.359 0.000 2.049 121 Q HA -0.000 4.338 4.340 -0.004 0.000 0.198 121 Q C 2.353 178.596 176.000 0.404 0.000 0.971 121 Q CA 2.011 58.188 55.803 0.623 0.000 0.833 121 Q CB -0.047 28.798 28.738 0.178 0.000 0.896 121 Q HN 0.606 nan 8.270 nan 0.000 0.434 122 A N -1.389 121.541 122.820 0.183 0.000 2.169 122 A HA 0.144 4.462 4.320 -0.004 0.000 0.210 122 A C 1.227 178.854 177.584 0.071 0.000 1.168 122 A CA 1.005 53.093 52.037 0.085 0.000 0.813 122 A CB 0.254 19.248 19.000 -0.010 0.000 0.861 122 A HN 0.494 nan 8.150 nan 0.000 0.481 123 T N -3.249 111.359 114.554 0.090 0.000 12.518 123 T HA -0.276 4.072 4.350 -0.004 0.000 0.408 123 T C 0.189 174.985 174.700 0.160 0.000 1.526 123 T CA 1.707 63.850 62.100 0.072 0.000 2.493 123 T CB -1.738 67.167 68.868 0.062 0.000 2.732 123 T HN 1.492 nan 8.240 nan 0.000 0.713 124 Y N 0.183 120.476 120.300 -0.011 0.000 2.523 124 Y HA -0.017 4.531 4.550 -0.003 0.000 0.023 124 Y C -0.840 175.059 175.900 -0.001 0.000 1.721 124 Y CA -0.014 58.078 58.100 -0.012 0.000 1.408 124 Y CB -0.120 38.318 38.460 -0.037 0.000 2.055 124 Y HN 0.515 nan 8.280 nan 0.000 0.256 125 L N 3.138 124.478 121.223 0.194 0.000 2.272 125 L HA 0.883 5.221 4.340 -0.004 0.000 0.289 125 L C 0.683 177.704 176.870 0.251 0.000 1.032 125 L CA 0.134 55.073 54.840 0.165 0.000 0.810 125 L CB 0.443 42.533 42.059 0.052 0.000 1.205 125 L HN 1.486 nan 8.230 nan 0.000 0.422 126 G N 3.157 112.057 108.800 0.166 0.000 2.795 126 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.664 126 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.664 126 G C -0.395 174.575 174.900 0.117 0.000 1.381 126 G CA -0.624 44.555 45.100 0.131 0.000 0.853 126 G HN 0.876 nan 8.290 nan 0.000 0.545 127 N N 1.463 120.193 118.700 0.050 0.000 2.374 127 N HA 0.243 4.981 4.740 -0.004 0.000 0.241 127 N C -1.888 173.563 175.510 -0.098 0.000 1.262 127 N CA -0.049 53.029 53.050 0.046 0.000 0.880 127 N CB 0.598 39.142 38.487 0.096 0.000 1.105 127 N HN 0.472 nan 8.380 nan 0.000 0.438 128 P HA 0.007 nan 4.420 nan 0.000 0.271 128 P C 0.924 178.008 177.300 -0.359 0.000 1.216 128 P CA -0.146 62.705 63.100 -0.414 0.000 0.771 128 P CB 0.839 32.039 31.700 -0.833 0.000 0.864 129 V N 3.999 123.724 119.914 -0.314 0.000 2.255 129 V HA -0.172 3.946 4.120 -0.004 0.000 0.247 129 V C -0.450 175.629 176.094 -0.025 0.000 1.051 129 V CA 2.552 64.737 62.300 -0.191 0.000 1.018 129 V CB -2.153 29.555 31.823 -0.192 0.000 0.641 129 V HN 0.676 nan 8.190 nan 0.000 0.445 130 P HA 0.146 nan 4.420 nan 0.000 0.167 130 P C -0.498 177.108 177.300 0.510 0.000 0.924 130 P CA -0.154 63.063 63.100 0.196 0.000 0.876 130 P CB 0.702 32.474 31.700 0.121 0.000 0.756 131 W N 0.201 121.500 121.300 -0.002 0.000 2.900 131 W HA 0.467 5.126 4.660 -0.001 0.000 0.336 131 W C -0.373 176.158 176.519 0.019 0.000 1.064 131 W CA 0.074 57.425 57.345 0.011 0.000 1.237 131 W CB 2.069 31.539 29.460 0.017 0.000 1.391 131 W HN 0.531 nan 8.180 nan 0.000 0.468 132 G N 1.144 109.853 108.800 -0.151 0.000 2.592 132 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.684 132 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.684 132 G C 0.475 175.323 174.900 -0.085 0.000 1.291 132 G CA -0.150 44.891 45.100 -0.099 0.000 0.891 132 G HN 0.496 nan 8.290 nan 0.000 0.544 133 T N -1.073 113.442 114.554 -0.064 0.000 2.896 133 T HA 0.256 4.603 4.350 -0.004 0.000 0.263 133 T C 3.213 177.866 174.700 -0.079 0.000 1.050 133 T CA 2.897 64.928 62.100 -0.114 0.000 1.140 133 T CB -0.731 68.038 68.868 -0.166 0.000 0.877 133 T HN 2.005 nan 8.240 nan 0.000 0.457 134 L N 2.044 123.251 121.223 -0.027 0.000 2.042 134 L HA 0.065 4.402 4.340 -0.004 0.000 0.210 134 L C 1.076 177.948 176.870 0.004 0.000 1.076 134 L CA 2.225 57.063 54.840 -0.004 0.000 0.749 134 L CB -2.915 39.162 42.059 0.030 0.000 0.893 134 L HN 0.381 nan 8.230 nan 0.000 0.432 135 P HA -0.133 nan 4.420 nan 0.000 0.216 135 P C 1.935 179.239 177.300 0.007 0.000 1.153 135 P CA 2.196 65.310 63.100 0.023 0.000 0.844 135 P CB -0.332 31.384 31.700 0.026 0.000 0.787 136 T N 0.245 114.783 114.554 -0.026 0.000 2.674 136 T HA -0.145 4.203 4.350 -0.004 0.000 0.265 136 T C 1.942 176.619 174.700 -0.038 0.000 1.039 136 T CA 2.009 64.089 62.100 -0.034 0.000 1.150 136 T CB -1.093 67.738 68.868 -0.061 0.000 0.864 136 T HN 0.012 nan 8.240 nan 0.000 0.427 137 I N -0.143 120.388 120.570 -0.066 0.000 2.163 137 I HA -0.075 4.092 4.170 -0.004 0.000 0.243 137 I C 2.462 178.541 176.117 -0.063 0.000 1.085 137 I CA 1.551 62.803 61.300 -0.080 0.000 1.347 137 I CB -1.595 36.346 38.000 -0.099 0.000 1.044 137 I HN 0.254 nan 8.210 nan 0.000 0.408 138 L N 1.797 123.007 121.223 -0.023 0.000 1.970 138 L HA -0.131 4.207 4.340 -0.004 0.000 0.212 138 L C 3.083 180.036 176.870 0.139 0.000 1.071 138 L CA 2.580 57.439 54.840 0.031 0.000 0.751 138 L CB -0.959 41.185 42.059 0.142 0.000 0.889 138 L HN 0.352 nan 8.230 nan 0.000 0.432 139 A N -0.258 122.646 122.820 0.139 0.000 1.917 139 A HA -0.229 4.089 4.320 -0.004 0.000 0.219 139 A C 2.099 179.766 177.584 0.139 0.000 1.182 139 A CA 2.127 54.266 52.037 0.169 0.000 0.633 139 A CB -0.828 18.222 19.000 0.085 0.000 0.819 139 A HN 0.405 nan 8.150 nan 0.000 0.448 140 I N 0.865 121.466 120.570 0.053 0.000 2.252 140 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 140 I C 2.361 178.476 176.117 -0.003 0.000 1.102 140 I CA 1.573 62.889 61.300 0.026 0.000 1.385 140 I CB -2.071 35.929 38.000 0.001 0.000 1.064 140 I HN 0.600 nan 8.210 nan 0.000 0.414 141 E N 1.135 121.278 120.200 -0.095 0.000 2.085 141 E HA -0.231 4.116 4.350 -0.004 0.000 0.194 141 E C 2.313 178.781 176.600 -0.220 0.000 0.994 141 E CA 1.352 57.620 56.400 -0.219 0.000 0.801 141 E CB -0.764 28.697 29.700 -0.398 0.000 0.743 141 E HN 0.399 nan 8.360 nan 0.000 0.453 142 F N 0.920 120.854 119.950 -0.027 0.000 2.171 142 F HA -0.152 4.373 4.527 -0.004 0.000 0.300 142 F C 2.185 177.988 175.800 0.006 0.000 1.090 142 F CA 0.634 58.621 58.000 -0.021 0.000 1.293 142 F CB -0.188 38.800 39.000 -0.020 0.000 1.013 142 F HN -0.022 nan 8.300 nan 0.000 0.486 143 L N -0.175 121.161 121.223 0.189 0.000 2.109 143 L HA -0.089 4.249 4.340 -0.004 0.000 0.207 143 L C 2.554 179.521 176.870 0.162 0.000 1.086 143 L CA 1.599 56.529 54.840 0.150 0.000 0.760 143 L CB -1.478 40.648 42.059 0.111 0.000 0.910 143 L HN 0.087 nan 8.230 nan 0.000 0.437 144 A N 0.351 123.250 122.820 0.131 0.000 1.858 144 A HA -0.201 4.117 4.320 -0.004 0.000 0.216 144 A C 2.155 179.832 177.584 0.154 0.000 1.190 144 A CA 2.110 54.268 52.037 0.202 0.000 0.617 144 A CB -0.840 18.232 19.000 0.120 0.000 0.827 144 A HN 0.441 nan 8.150 nan 0.000 0.443 145 I N -0.856 119.712 120.570 -0.002 0.000 2.394 145 I HA -0.031 4.136 4.170 -0.004 0.000 0.251 145 I C 2.480 178.547 176.117 -0.083 0.000 1.136 145 I CA 1.323 62.553 61.300 -0.115 0.000 1.425 145 I CB -0.988 36.911 38.000 -0.167 0.000 1.079 145 I HN 0.168 nan 8.210 nan 0.000 0.425 146 A N 1.444 124.294 122.820 0.048 0.000 1.972 146 A HA -0.182 4.135 4.320 -0.004 0.000 0.219 146 A C 2.249 179.907 177.584 0.122 0.000 1.169 146 A CA 1.845 53.933 52.037 0.085 0.000 0.635 146 A CB -1.202 17.875 19.000 0.128 0.000 0.810 146 A HN 0.611 nan 8.150 nan 0.000 0.446 147 F N 0.415 120.403 119.950 0.063 0.000 2.186 147 F HA -0.083 4.442 4.527 -0.004 0.000 0.299 147 F C 2.027 177.858 175.800 0.051 0.000 1.090 147 F CA 1.712 59.772 58.000 0.099 0.000 1.307 147 F CB -0.948 38.094 39.000 0.070 0.000 1.019 147 F HN 0.066 nan 8.300 nan 0.000 0.489 148 V N 0.885 120.174 119.914 -1.041 0.000 2.427 148 V HA -0.191 3.927 4.120 -0.004 0.000 0.248 148 V C 2.325 178.178 176.094 -0.402 0.000 1.051 148 V CA 2.389 64.097 62.300 -0.986 0.000 1.048 148 V CB -0.562 30.785 31.823 -0.792 0.000 0.666 148 V HN 0.521 nan 8.190 nan 0.000 0.456 149 E N -0.512 119.558 120.200 -0.217 0.000 2.153 149 E HA -0.283 4.065 4.350 -0.004 0.000 0.194 149 E C 2.070 178.663 176.600 -0.012 0.000 0.988 149 E CA 1.454 57.794 56.400 -0.101 0.000 0.811 149 E CB -0.207 29.460 29.700 -0.054 0.000 0.746 149 E HN 0.935 nan 8.360 nan 0.000 0.466 150 H N 0.864 119.904 119.070 -0.050 0.000 2.353 150 H HA -0.115 4.439 4.556 -0.004 0.000 0.300 150 H C 1.874 177.212 175.328 0.015 0.000 1.090 150 H CA 1.953 58.011 56.048 0.017 0.000 1.327 150 H CB -0.157 29.673 29.762 0.113 0.000 1.383 150 H HN -0.017 nan 8.280 nan 0.000 0.508 151 Q N 0.468 119.994 119.800 -0.456 0.000 2.170 151 Q HA -0.063 4.275 4.340 -0.004 0.000 0.203 151 Q C 2.609 178.509 176.000 -0.166 0.000 0.976 151 Q CA 1.534 57.068 55.803 -0.449 0.000 0.858 151 Q CB -0.351 28.179 28.738 -0.347 0.000 0.907 151 Q HN 0.587 nan 8.270 nan 0.000 0.433 152 R N -0.491 119.931 120.500 -0.129 0.000 2.073 152 R HA -0.161 4.176 4.340 -0.004 0.000 0.234 152 R C 2.269 178.557 176.300 -0.019 0.000 1.134 152 R CA 1.570 57.626 56.100 -0.073 0.000 0.952 152 R CB -0.526 29.728 30.300 -0.076 0.000 0.850 152 R HN 0.274 nan 8.270 nan 0.000 0.433 153 S N 0.834 116.551 115.700 0.028 0.000 2.393 153 S HA -0.229 4.239 4.470 -0.004 0.000 0.235 153 S C 1.145 175.775 174.600 0.050 0.000 1.061 153 S CA 1.937 60.172 58.200 0.058 0.000 1.129 153 S CB -0.265 63.011 63.200 0.126 0.000 1.011 153 S HN 0.503 nan 8.310 nan 0.000 0.436 154 M N 0.533 120.177 119.600 0.075 0.000 2.016 154 M HA 0.576 5.054 4.480 -0.004 0.000 0.315 154 M C -0.404 175.923 176.300 0.044 0.000 0.930 154 M CA -0.587 54.749 55.300 0.061 0.000 0.899 154 M CB 2.012 34.665 32.600 0.088 0.000 1.401 154 M HN 0.196 nan 8.290 nan 0.000 0.386 155 E N 0.816 121.029 120.200 0.022 0.000 2.357 155 E HA 0.487 4.835 4.350 -0.004 0.000 0.202 155 E C -0.253 176.352 176.600 0.008 0.000 0.855 155 E CA 0.328 56.738 56.400 0.016 0.000 1.048 155 E CB 0.401 30.106 29.700 0.008 0.000 1.037 155 E HN 0.515 nan 8.360 nan 0.000 0.499 156 K N -0.863 119.536 120.400 -0.002 0.000 9.639 156 K HA -0.074 4.244 4.320 -0.004 0.000 1.127 156 K C 0.070 176.659 176.600 -0.018 0.000 1.717 156 K CA 0.888 57.165 56.287 -0.017 0.000 0.906 156 K CB -1.517 30.972 32.500 -0.018 0.000 1.709 156 K HN 0.208 nan 8.250 nan 0.000 0.403 157 D N -0.088 120.299 120.400 -0.023 0.000 2.269 157 D HA 0.111 4.749 4.640 -0.004 0.000 0.220 157 D C -0.827 175.463 176.300 -0.017 0.000 0.962 157 D CA 1.343 55.333 54.000 -0.018 0.000 0.884 157 D CB -0.559 40.231 40.800 -0.017 0.000 1.023 157 D HN 0.325 nan 8.370 nan 0.000 0.484 158 P HA -0.088 nan 4.420 nan 0.000 0.214 158 P C 0.227 177.520 177.300 -0.011 0.000 1.163 158 P CA 1.381 64.471 63.100 -0.018 0.000 0.883 158 P CB 0.268 31.951 31.700 -0.028 0.000 0.788 159 E N -0.992 119.199 120.200 -0.015 0.000 2.383 159 E HA 0.356 4.704 4.350 -0.004 0.000 0.275 159 E C -0.933 175.662 176.600 -0.010 0.000 0.918 159 E CA -0.943 55.451 56.400 -0.009 0.000 0.764 159 E CB 1.500 31.196 29.700 -0.007 0.000 1.252 159 E HN -0.085 nan 8.360 nan 0.000 0.449 160 K N 3.751 124.149 120.400 -0.003 0.000 2.679 160 K HA 0.262 4.580 4.320 -0.004 0.000 0.188 160 K C 0.008 176.613 176.600 0.008 0.000 1.055 160 K CA -0.636 55.653 56.287 0.003 0.000 1.006 160 K CB 1.314 33.819 32.500 0.009 0.000 1.317 160 K HN 0.337 nan 8.250 nan 0.000 0.584 161 K N 2.264 122.666 120.400 0.004 0.000 2.044 161 K HA 0.026 4.344 4.320 -0.004 0.000 0.204 161 K C 0.496 177.109 176.600 0.021 0.000 1.049 161 K CA 1.332 57.625 56.287 0.009 0.000 0.945 161 K CB 0.300 32.801 32.500 0.002 0.000 0.724 161 K HN 0.451 nan 8.250 nan 0.000 0.440 162 K N -1.766 118.647 120.400 0.022 0.000 1.815 162 K HA 0.176 4.494 4.320 -0.004 0.000 0.292 162 K C -0.861 175.805 176.600 0.111 0.000 0.932 162 K CA -0.543 55.777 56.287 0.054 0.000 0.802 162 K CB 0.453 32.965 32.500 0.020 0.000 3.215 162 K HN 0.013 nan 8.250 nan 0.000 1.129 163 Y N 1.871 122.169 120.300 -0.003 0.000 2.783 163 Y HA 0.493 5.041 4.550 -0.004 0.000 0.382 163 Y C -2.513 173.384 175.900 -0.005 0.000 1.076 163 Y CA -2.301 55.795 58.100 -0.006 0.000 1.530 163 Y CB -0.207 38.251 38.460 -0.003 0.000 1.546 163 Y HN 0.153 nan 8.280 nan 0.000 0.537 164 P HA 0.227 nan 4.420 nan 0.000 0.275 164 P C 0.944 178.138 177.300 -0.177 0.000 1.227 164 P CA 0.078 63.082 63.100 -0.160 0.000 0.781 164 P CB 1.641 33.298 31.700 -0.072 0.000 0.906 165 G N 1.407 110.097 108.800 -0.184 0.000 2.985 165 G HA2 0.233 4.191 3.960 -0.004 0.000 0.209 165 G HA3 0.233 4.191 3.960 -0.004 0.000 0.209 165 G C 0.748 175.620 174.900 -0.047 0.000 1.165 165 G CA 0.094 45.116 45.100 -0.130 0.000 0.776 165 G HN 0.688 nan 8.290 nan 0.000 0.541 166 G N -0.453 108.325 108.800 -0.037 0.000 4.885 166 G HA2 0.518 4.476 3.960 -0.004 0.000 0.263 166 G HA3 0.518 4.476 3.960 -0.004 0.000 0.263 166 G C -0.236 174.679 174.900 0.026 0.000 1.168 166 G CA 0.482 45.589 45.100 0.012 0.000 0.906 166 G HN 0.587 nan 8.290 nan 0.000 0.575 167 A N -0.006 122.815 122.820 0.001 0.000 2.815 167 A HA 0.635 4.952 4.320 -0.004 0.000 0.318 167 A C -0.195 177.349 177.584 -0.066 0.000 1.186 167 A CA -0.464 51.569 52.037 -0.006 0.000 0.754 167 A CB 0.269 19.251 19.000 -0.029 0.000 1.151 167 A HN 0.199 nan 8.150 nan 0.000 0.452 168 F N 0.909 120.866 119.950 0.011 0.000 2.569 168 F HA 0.190 4.715 4.527 -0.004 0.000 0.295 168 F C 0.715 176.524 175.800 0.014 0.000 1.115 168 F CA 1.305 59.311 58.000 0.011 0.000 1.450 168 F CB 0.394 39.397 39.000 0.006 0.000 1.107 168 F HN 0.629 nan 8.300 nan 0.000 0.563 169 D N -1.769 118.761 120.400 0.216 0.000 10.627 169 D HA -0.083 4.555 4.640 -0.004 0.000 0.303 169 D C -2.685 173.770 176.300 0.259 0.000 3.137 169 D CA -0.014 54.109 54.000 0.206 0.000 2.855 169 D CB 0.037 40.926 40.800 0.147 0.000 1.354 169 D HN 0.075 nan 8.370 nan 0.000 0.958 170 P HA 0.639 nan 4.420 nan 0.000 0.313 170 P C -0.752 176.895 177.300 0.578 0.000 1.202 170 P CA -0.213 63.071 63.100 0.306 0.000 0.756 170 P CB 1.059 32.839 31.700 0.135 0.000 1.853 171 L N -2.621 118.586 121.223 -0.028 0.000 2.327 171 L HA 0.880 5.218 4.340 -0.004 0.000 0.258 171 L C 0.542 176.991 176.870 -0.703 0.000 1.024 171 L CA -1.117 52.963 54.840 -1.268 0.000 0.825 171 L CB 1.122 42.839 42.059 -0.571 0.000 1.386 171 L HN 0.369 nan 8.230 nan 0.000 0.417 172 G N -1.253 107.082 108.800 -0.775 0.000 2.510 172 G HA2 0.377 4.335 3.960 -0.004 0.000 0.280 172 G HA3 0.377 4.335 3.960 -0.004 0.000 0.280 172 G C -0.923 173.859 174.900 -0.198 0.000 1.386 172 G CA -0.320 44.139 45.100 -1.069 0.000 1.047 172 G HN 0.668 nan 8.290 nan 0.000 0.527 173 Y N 0.912 121.220 120.300 0.013 0.000 2.669 173 Y HA 0.259 4.806 4.550 -0.004 0.000 0.302 173 Y C 1.385 177.294 175.900 0.015 0.000 1.000 173 Y CA 0.023 58.134 58.100 0.018 0.000 1.222 173 Y CB 0.127 38.599 38.460 0.020 0.000 1.209 173 Y HN 1.028 nan 8.280 nan 0.000 0.571 174 S N -0.435 115.383 115.700 0.196 0.000 3.790 174 S HA -0.263 4.204 4.470 -0.004 0.000 0.628 174 S C -0.592 174.046 174.600 0.063 0.000 2.348 174 S CA 0.544 58.806 58.200 0.103 0.000 3.927 174 S CB -0.624 62.629 63.200 0.088 0.000 0.236 174 S HN 0.264 nan 8.310 nan 0.000 0.953 175 K N 2.834 123.256 120.400 0.036 0.000 2.324 175 K HA 0.680 4.998 4.320 -0.004 0.000 0.253 175 K C -1.639 174.965 176.600 0.007 0.000 0.932 175 K CA -0.512 55.785 56.287 0.016 0.000 0.799 175 K CB 1.553 34.056 32.500 0.004 0.000 1.154 175 K HN 0.617 nan 8.250 nan 0.000 0.425 176 D N 3.116 123.518 120.400 0.004 0.000 2.498 176 D HA 0.222 4.860 4.640 -0.004 0.000 0.247 176 D C -2.231 174.064 176.300 -0.008 0.000 1.070 176 D CA -1.493 52.507 54.000 -0.001 0.000 0.842 176 D CB 1.923 42.727 40.800 0.006 0.000 1.361 176 D HN 0.138 nan 8.370 nan 0.000 0.484 177 P HA -0.264 nan 4.420 nan 0.000 0.067 177 P C 0.612 177.900 177.300 -0.020 0.000 0.765 177 P CA 0.945 64.032 63.100 -0.022 0.000 0.964 177 P CB -0.071 31.613 31.700 -0.027 0.000 1.679 178 K N -0.522 119.869 120.400 -0.016 0.000 8.070 178 K HA -0.271 4.047 4.320 -0.004 0.000 0.487 178 K C -0.119 176.475 176.600 -0.011 0.000 0.363 178 K CA 2.152 58.431 56.287 -0.014 0.000 1.957 178 K CB -1.917 30.572 32.500 -0.018 0.000 0.676 178 K HN 0.379 nan 8.250 nan 0.000 0.908 179 K N 1.649 122.041 120.400 -0.013 0.000 2.394 179 K HA 0.397 4.715 4.320 -0.004 0.000 0.260 179 K C -0.468 176.124 176.600 -0.013 0.000 0.967 179 K CA -0.713 55.568 56.287 -0.011 0.000 0.855 179 K CB 0.785 33.279 32.500 -0.009 0.000 1.101 179 K HN 0.288 nan 8.250 nan 0.000 0.433 180 L N 3.691 124.908 121.223 -0.009 0.000 2.464 180 L HA 0.077 4.415 4.340 -0.004 0.000 0.264 180 L C 1.611 178.479 176.870 -0.004 0.000 1.199 180 L CA 0.077 54.913 54.840 -0.007 0.000 0.818 180 L CB 0.813 42.869 42.059 -0.004 0.000 1.102 180 L HN 0.772 nan 8.230 nan 0.000 0.473 181 E N 0.678 120.877 120.200 -0.002 0.000 2.171 181 E HA -0.287 4.061 4.350 -0.004 0.000 0.197 181 E C 0.706 177.307 176.600 0.002 0.000 0.997 181 E CA 1.053 57.453 56.400 0.000 0.000 0.810 181 E CB -0.074 29.627 29.700 0.002 0.000 0.738 181 E HN 0.682 nan 8.360 nan 0.000 0.467 182 E N -0.387 119.815 120.200 0.003 0.000 3.496 182 E HA -0.269 4.079 4.350 -0.004 0.000 0.300 182 E C -0.448 176.155 176.600 0.004 0.000 0.877 182 E CA 0.600 57.002 56.400 0.004 0.000 1.050 182 E CB -1.303 28.399 29.700 0.003 0.000 1.532 182 E HN 0.330 nan 8.360 nan 0.000 0.447 183 L N -2.970 118.256 121.223 0.005 0.000 2.935 183 L HA -0.282 4.056 4.340 -0.004 0.000 0.340 183 L C 0.420 177.293 176.870 0.006 0.000 1.039 183 L CA 1.143 55.986 54.840 0.006 0.000 1.216 183 L CB -1.053 41.010 42.059 0.006 0.000 1.046 183 L HN 0.180 nan 8.230 nan 0.000 0.445 184 K N -3.088 117.316 120.400 0.006 0.000 3.035 184 K HA -0.199 4.119 4.320 -0.004 0.000 0.262 184 K C -0.025 176.579 176.600 0.007 0.000 1.024 184 K CA 1.401 57.692 56.287 0.006 0.000 0.748 184 K CB -2.856 29.648 32.500 0.006 0.000 1.247 184 K HN 1.193 nan 8.250 nan 0.000 0.482 185 V N -0.127 119.792 119.914 0.007 0.000 1.984 185 V HA 0.351 4.469 4.120 -0.004 0.000 0.272 185 V C 1.603 177.703 176.094 0.009 0.000 1.706 185 V CA 1.455 63.760 62.300 0.009 0.000 1.644 185 V CB -0.393 31.435 31.823 0.008 0.000 1.509 185 V HN 0.505 nan 8.190 nan 0.000 0.511 186 K N 0.345 120.751 120.400 0.010 0.000 2.354 186 K HA 0.146 4.463 4.320 -0.004 0.000 0.194 186 K C 1.585 178.192 176.600 0.012 0.000 1.045 186 K CA 0.766 57.060 56.287 0.011 0.000 1.026 186 K CB -0.069 32.436 32.500 0.009 0.000 0.866 186 K HN 0.739 nan 8.250 nan 0.000 0.530 187 E N 0.526 120.734 120.200 0.012 0.000 2.130 187 E HA -0.154 4.194 4.350 -0.004 0.000 0.196 187 E C 1.877 178.487 176.600 0.017 0.000 0.998 187 E CA 1.564 57.973 56.400 0.014 0.000 0.806 187 E CB -0.418 29.291 29.700 0.015 0.000 0.738 187 E HN 0.648 nan 8.360 nan 0.000 0.459 188 I N 1.440 122.020 120.570 0.016 0.000 2.226 188 I HA -0.300 3.868 4.170 -0.004 0.000 0.245 188 I C 2.232 178.362 176.117 0.022 0.000 1.100 188 I CA 0.977 62.288 61.300 0.018 0.000 1.374 188 I CB -0.596 37.413 38.000 0.015 0.000 1.057 188 I HN 0.040 nan 8.210 nan 0.000 0.413 189 K N 0.897 121.309 120.400 0.020 0.000 2.044 189 K HA -0.221 4.096 4.320 -0.004 0.000 0.210 189 K C 1.779 178.395 176.600 0.027 0.000 1.049 189 K CA 1.611 57.911 56.287 0.023 0.000 0.927 189 K CB -1.045 31.467 32.500 0.019 0.000 0.713 189 K HN 0.286 nan 8.250 nan 0.000 0.443 190 N N 0.912 119.626 118.700 0.023 0.000 2.166 190 N HA -0.087 4.651 4.740 -0.004 0.000 0.186 190 N C 1.937 177.467 175.510 0.033 0.000 1.019 190 N CA 1.388 54.453 53.050 0.025 0.000 0.856 190 N CB -0.558 37.940 38.487 0.018 0.000 0.993 190 N HN 0.407 nan 8.380 nan 0.000 0.426 191 G N 1.193 110.012 108.800 0.031 0.000 2.453 191 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.215 191 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.215 191 G C 1.561 176.486 174.900 0.042 0.000 1.201 191 G CA 1.159 46.281 45.100 0.036 0.000 0.784 191 G HN 0.496 nan 8.290 nan 0.000 0.545 192 R N 0.486 121.010 120.500 0.039 0.000 2.091 192 R HA 0.022 4.359 4.340 -0.004 0.000 0.238 192 R C 2.487 178.825 176.300 0.062 0.000 1.136 192 R CA 1.683 57.811 56.100 0.046 0.000 0.959 192 R CB -0.746 29.578 30.300 0.040 0.000 0.856 192 R HN 0.404 nan 8.270 nan 0.000 0.437 193 L N 0.361 121.621 121.223 0.061 0.000 2.079 193 L HA -0.105 4.232 4.340 -0.004 0.000 0.210 193 L C 2.464 179.392 176.870 0.097 0.000 1.081 193 L CA 1.859 56.744 54.840 0.076 0.000 0.752 193 L CB -0.550 41.545 42.059 0.061 0.000 0.896 193 L HN 0.423 nan 8.230 nan 0.000 0.433 194 A N 0.517 123.387 122.820 0.084 0.000 1.873 194 A HA -0.159 4.158 4.320 -0.004 0.000 0.215 194 A C 2.183 179.847 177.584 0.134 0.000 1.186 194 A CA 1.661 53.758 52.037 0.101 0.000 0.616 194 A CB -0.853 18.191 19.000 0.073 0.000 0.823 194 A HN 0.524 nan 8.150 nan 0.000 0.442 195 L N -1.178 120.108 121.223 0.104 0.000 2.043 195 L HA -0.218 4.119 4.340 -0.004 0.000 0.212 195 L C 2.590 179.585 176.870 0.209 0.000 1.075 195 L CA 1.290 56.207 54.840 0.129 0.000 0.752 195 L CB -0.598 41.509 42.059 0.080 0.000 0.891 195 L HN 0.405 nan 8.230 nan 0.000 0.432 196 L N -0.128 121.189 121.223 0.156 0.000 2.056 196 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 196 L C 2.653 179.631 176.870 0.180 0.000 1.078 196 L CA 1.846 56.770 54.840 0.141 0.000 0.749 196 L CB -0.541 41.583 42.059 0.108 0.000 0.901 196 L HN 0.155 nan 8.230 nan 0.000 0.433 197 A N -0.848 122.119 122.820 0.244 0.000 1.898 197 A HA -0.243 4.075 4.320 -0.004 0.000 0.216 197 A C 2.234 179.993 177.584 0.293 0.000 1.181 197 A CA 1.637 53.873 52.037 0.332 0.000 0.620 197 A CB -1.105 18.058 19.000 0.271 0.000 0.819 197 A HN 0.574 nan 8.150 nan 0.000 0.442 198 F N 0.702 120.726 119.950 0.123 0.000 2.102 198 F HA -0.007 4.517 4.527 -0.004 0.000 0.298 198 F C 1.003 176.856 175.800 0.089 0.000 1.105 198 F CA 1.060 59.120 58.000 0.099 0.000 1.239 198 F CB -0.658 38.388 39.000 0.076 0.000 0.991 198 F HN 0.015 nan 8.300 nan 0.000 0.474 199 V N 1.202 121.046 119.914 -0.116 0.000 3.503 199 V HA 0.312 4.429 4.120 -0.004 0.000 0.300 199 V C 1.447 177.456 176.094 -0.140 0.000 1.099 199 V CA 0.607 62.777 62.300 -0.217 0.000 1.117 199 V CB 0.305 32.171 31.823 0.072 0.000 1.122 199 V HN 0.917 nan 8.190 nan 0.000 0.476 200 G N 1.957 110.661 108.800 -0.159 0.000 2.677 200 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.321 200 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.321 200 G C 0.680 175.485 174.900 -0.159 0.000 1.181 200 G CA 1.147 46.125 45.100 -0.203 0.000 0.965 200 G HN 0.604 nan 8.290 nan 0.000 0.548 201 F N 1.083 121.011 119.950 -0.038 0.000 2.095 201 F HA -0.051 4.474 4.527 -0.004 0.000 0.298 201 F C 3.187 178.970 175.800 -0.028 0.000 1.104 201 F CA 2.074 60.063 58.000 -0.019 0.000 1.232 201 F CB -1.117 37.887 39.000 0.006 0.000 0.987 201 F HN 0.608 nan 8.300 nan 0.000 0.475 202 C N -0.821 118.563 119.300 0.141 0.000 2.425 202 C HA -0.107 4.351 4.460 -0.004 0.000 0.277 202 C C 2.861 177.844 174.990 -0.010 0.000 1.280 202 C CA 1.068 60.115 59.018 0.048 0.000 1.744 202 C CB -1.256 26.462 27.740 -0.037 0.000 1.989 202 C HN 0.313 nan 8.230 nan 0.000 0.491 203 V N 0.602 120.465 119.914 -0.085 0.000 2.626 203 V HA -0.210 3.908 4.120 -0.004 0.000 0.252 203 V C 2.562 178.649 176.094 -0.011 0.000 1.067 203 V CA 2.278 64.530 62.300 -0.081 0.000 1.081 203 V CB -0.647 31.098 31.823 -0.129 0.000 0.686 203 V HN 0.663 nan 8.190 nan 0.000 0.468 204 Q N 0.004 119.814 119.800 0.017 0.000 2.135 204 Q HA -0.193 4.145 4.340 -0.004 0.000 0.204 204 Q C 0.808 176.866 176.000 0.097 0.000 0.981 204 Q CA 1.544 57.378 55.803 0.052 0.000 0.856 204 Q CB 0.070 28.883 28.738 0.124 0.000 0.902 204 Q HN 0.862 nan 8.270 nan 0.000 0.425 205 Q N -1.178 118.683 119.800 0.103 0.000 2.943 205 Q HA 0.213 4.551 4.340 -0.004 0.000 0.327 205 Q C 0.341 176.386 176.000 0.074 0.000 0.937 205 Q CA -0.074 55.789 55.803 0.101 0.000 0.914 205 Q CB 1.081 29.883 28.738 0.107 0.000 1.339 205 Q HN 0.030 nan 8.270 nan 0.000 0.417 206 S N 0.251 115.982 115.700 0.053 0.000 2.406 206 S HA 0.043 4.511 4.470 -0.004 0.000 0.224 206 S C 1.815 176.459 174.600 0.073 0.000 1.030 206 S CA 0.645 58.870 58.200 0.043 0.000 0.958 206 S CB -0.081 63.123 63.200 0.005 0.000 0.811 206 S HN 0.533 nan 8.310 nan 0.000 0.489 207 A N 0.250 123.147 122.820 0.128 0.000 1.872 207 A HA 0.194 4.512 4.320 -0.004 0.000 0.214 207 A C 1.226 178.944 177.584 0.222 0.000 1.187 207 A CA 0.962 53.114 52.037 0.192 0.000 0.614 207 A CB -0.666 18.509 19.000 0.293 0.000 0.826 207 A HN 0.655 nan 8.150 nan 0.000 0.442 208 Y N -0.192 120.152 120.300 0.073 0.000 2.713 208 Y HA 0.255 4.803 4.550 -0.003 0.000 0.269 208 Y C -1.921 173.995 175.900 0.026 0.000 1.106 208 Y CA -2.180 55.946 58.100 0.043 0.000 1.174 208 Y CB 0.380 38.859 38.460 0.032 0.000 1.186 208 Y HN 0.271 nan 8.280 nan 0.000 0.555 209 P HA 0.215 nan 4.420 nan 0.000 0.225 209 P C 1.090 178.431 177.300 0.067 0.000 1.813 209 P CA 0.261 63.422 63.100 0.101 0.000 1.013 209 P CB 0.688 32.438 31.700 0.082 0.000 1.961 210 G N 0.888 109.727 108.800 0.066 0.000 2.403 210 G HA2 -0.070 3.888 3.960 -0.004 0.000 0.216 210 G HA3 -0.070 3.888 3.960 -0.004 0.000 0.216 210 G C 0.534 175.462 174.900 0.046 0.000 1.154 210 G CA 0.550 45.678 45.100 0.046 0.000 0.784 210 G HN 0.460 nan 8.290 nan 0.000 0.538 211 T N -0.222 114.364 114.554 0.054 0.000 2.855 211 T HA 0.587 4.935 4.350 -0.004 0.000 0.281 211 T C 0.307 175.036 174.700 0.048 0.000 1.007 211 T CA -0.038 62.091 62.100 0.047 0.000 1.009 211 T CB 1.396 70.292 68.868 0.047 0.000 0.983 211 T HN 0.220 nan 8.240 nan 0.000 0.455 212 G N 3.523 112.347 108.800 0.040 0.000 2.476 212 G HA2 0.616 4.573 3.960 -0.004 0.000 0.286 212 G HA3 0.616 4.573 3.960 -0.004 0.000 0.286 212 G C -2.236 172.685 174.900 0.035 0.000 1.177 212 G CA -1.098 44.024 45.100 0.037 0.000 0.870 212 G HN 0.632 nan 8.290 nan 0.000 0.528 213 P HA 0.260 nan 4.420 nan 0.000 0.271 213 P C -1.065 176.252 177.300 0.027 0.000 1.218 213 P CA -0.376 62.744 63.100 0.033 0.000 0.780 213 P CB 1.546 33.264 31.700 0.029 0.000 0.901 214 L N 2.331 123.571 121.223 0.029 0.000 2.470 214 L HA 0.171 4.509 4.340 -0.004 0.000 0.256 214 L C 0.337 177.223 176.870 0.026 0.000 1.357 214 L CA -0.234 54.620 54.840 0.024 0.000 0.902 214 L CB 0.502 42.575 42.059 0.023 0.000 1.121 214 L HN 0.414 nan 8.230 nan 0.000 0.507 215 E N -0.400 119.815 120.200 0.025 0.000 2.223 215 E HA 0.164 4.512 4.350 -0.004 0.000 0.282 215 E C -0.177 176.436 176.600 0.022 0.000 1.046 215 E CA -0.224 56.193 56.400 0.028 0.000 0.857 215 E CB 0.924 30.642 29.700 0.029 0.000 1.055 215 E HN 0.455 nan 8.360 nan 0.000 0.409 216 N N 3.619 122.332 118.700 0.022 0.000 2.080 216 N HA 0.045 4.783 4.740 -0.004 0.000 0.189 216 N C 0.163 175.679 175.510 0.009 0.000 1.036 216 N CA 0.884 53.943 53.050 0.015 0.000 0.846 216 N CB -0.110 38.386 38.487 0.014 0.000 1.015 216 N HN 0.517 nan 8.380 nan 0.000 0.423 217 L N -3.695 117.533 121.223 0.008 0.000 2.309 217 L HA -0.170 4.168 4.340 -0.004 0.000 0.346 217 L C 0.345 177.206 176.870 -0.014 0.000 0.947 217 L CA -0.011 54.827 54.840 -0.003 0.000 1.203 217 L CB -0.760 41.295 42.059 -0.006 0.000 0.806 217 L HN 0.060 nan 8.230 nan 0.000 0.350 218 A N -0.889 121.909 122.820 -0.037 0.000 1.902 218 A HA 0.000 4.318 4.320 -0.004 0.000 0.217 218 A C 1.442 178.991 177.584 -0.059 0.000 1.181 218 A CA 3.097 55.106 52.037 -0.047 0.000 0.623 218 A CB -0.594 18.368 19.000 -0.064 0.000 0.818 218 A HN 0.997 nan 8.150 nan 0.000 0.443 219 T N -4.784 109.701 114.554 -0.115 0.000 3.359 219 T HA 0.450 4.798 4.350 -0.004 0.000 0.160 219 T C 0.115 174.788 174.700 -0.046 0.000 0.924 219 T CA 0.603 62.579 62.100 -0.205 0.000 0.951 219 T CB 0.352 68.815 68.868 -0.675 0.000 1.404 219 T HN 1.057 nan 8.240 nan 0.000 0.309 220 H N 0.055 119.116 119.070 -0.016 0.000 2.895 220 H HA 0.486 5.040 4.556 -0.004 0.000 0.254 220 H C -1.173 174.141 175.328 -0.024 0.000 1.361 220 H CA -0.661 55.382 56.048 -0.008 0.000 1.396 220 H CB -0.000 29.763 29.762 0.002 0.000 1.848 220 H HN 0.957 nan 8.280 nan 0.000 0.468 221 L N -0.417 120.912 121.223 0.175 0.000 1.437 221 L HA -0.063 4.275 4.340 -0.004 0.000 0.353 221 L C 0.254 177.110 176.870 -0.024 0.000 1.016 221 L CA 2.483 57.379 54.840 0.093 0.000 1.221 221 L CB -1.275 40.859 42.059 0.125 0.000 0.476 221 L HN 1.419 nan 8.230 nan 0.000 0.219 222 A N -1.066 121.703 122.820 -0.086 0.000 1.703 222 A HA 0.541 4.859 4.320 -0.004 0.000 0.211 222 A C 0.337 177.687 177.584 -0.390 0.000 1.773 222 A CA 1.213 53.043 52.037 -0.345 0.000 1.186 222 A CB -0.353 18.369 19.000 -0.463 0.000 1.117 222 A HN 1.273 nan 8.150 nan 0.000 0.501 223 D N -1.324 118.969 120.400 -0.178 0.000 9.601 223 D HA -0.096 4.542 4.640 -0.004 0.000 0.351 223 D C -2.662 173.600 176.300 -0.064 0.000 2.917 223 D CA 1.038 54.994 54.000 -0.074 0.000 2.218 223 D CB -1.029 39.719 40.800 -0.087 0.000 1.166 223 D HN 0.156 nan 8.370 nan 0.000 1.105 224 P HA -0.056 nan 4.420 nan 0.000 0.271 224 P C 0.348 177.813 177.300 0.275 0.000 1.197 224 P CA 0.958 64.208 63.100 0.251 0.000 0.777 224 P CB 0.165 31.943 31.700 0.131 0.000 0.827 225 W N -3.300 117.998 121.300 -0.003 0.000 3.679 225 W HA -0.196 4.462 4.660 -0.003 0.000 0.321 225 W C 0.587 177.145 176.519 0.064 0.000 0.093 225 W CA -0.860 56.478 57.345 -0.011 0.000 0.460 225 W CB -1.160 28.344 29.460 0.073 0.000 0.878 225 W HN 0.397 nan 8.180 nan 0.000 0.439 226 H N 0.000 119.135 119.070 0.108 0.000 2.539 226 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 226 H CA 0.000 55.993 56.048 -0.092 0.000 1.023 226 H CB 0.000 29.625 29.762 -0.229 0.000 1.292 226 H HN 0.000 nan 8.280 nan 0.000 0.496