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 2ql5_1_A DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.407 174.700 -0.488 0.000 1.109 57 T CA 0.000 61.891 62.100 -0.348 0.000 1.349 57 T CB 0.000 68.773 68.868 -0.158 0.000 0.612 58 Y N 1.263 121.535 120.300 -0.047 0.000 2.531 58 Y HA 0.559 5.109 4.550 -0.000 0.000 0.249 58 Y C 0.717 176.553 175.900 -0.106 0.000 1.168 58 Y CA -0.352 57.703 58.100 -0.075 0.000 1.226 58 Y CB 0.602 39.031 38.460 -0.051 0.000 1.177 58 Y HN 0.176 nan 8.280 nan 0.000 0.527 59 Q N -0.821 118.989 119.800 0.016 0.000 2.377 59 Q HA 0.359 4.699 4.340 -0.000 0.000 0.271 59 Q C -1.392 174.608 176.000 -0.001 0.000 1.077 59 Q CA -1.104 54.702 55.803 0.005 0.000 0.820 59 Q CB 1.799 30.578 28.738 0.068 0.000 1.347 59 Q HN 0.120 nan 8.270 nan 0.000 0.444 60 Y N 1.252 121.599 120.300 0.078 0.000 2.511 60 Y HA -0.017 4.533 4.550 -0.000 0.000 0.332 60 Y C 0.620 176.583 175.900 0.105 0.000 1.177 60 Y CA 0.038 58.191 58.100 0.089 0.000 1.422 60 Y CB 0.288 38.800 38.460 0.088 0.000 1.271 60 Y HN 0.549 nan 8.280 nan 0.000 0.550 61 N N 3.466 122.355 118.700 0.315 0.000 2.416 61 N HA 0.005 4.745 4.740 -0.000 0.000 0.265 61 N C 0.090 175.810 175.510 0.350 0.000 1.195 61 N CA 0.163 53.359 53.050 0.244 0.000 0.943 61 N CB 0.389 38.992 38.487 0.194 0.000 1.115 61 N HN 0.509 nan 8.380 nan 0.000 0.481 62 M N 1.710 121.445 119.600 0.224 0.000 2.431 62 M HA 0.071 4.551 4.480 -0.000 0.000 0.237 62 M C 0.475 176.888 176.300 0.188 0.000 1.130 62 M CA 0.104 55.551 55.300 0.246 0.000 1.002 62 M CB -1.031 31.643 32.600 0.124 0.000 1.524 62 M HN 0.602 nan 8.290 nan 0.000 0.482 63 N N 1.073 119.765 118.700 -0.012 0.000 2.971 63 N HA 0.114 4.854 4.740 -0.000 0.000 0.294 63 N C -1.590 173.644 175.510 -0.460 0.000 1.210 63 N CA 0.136 53.075 53.050 -0.185 0.000 1.157 63 N CB 0.139 38.494 38.487 -0.221 0.000 1.450 63 N HN -0.039 nan 8.380 nan 0.000 0.527 64 F N -0.218 119.732 119.950 0.001 0.000 2.603 64 F HA 0.226 4.753 4.527 -0.000 0.000 0.317 64 F C 1.473 177.271 175.800 -0.004 0.000 1.066 64 F CA -0.883 57.121 58.000 0.007 0.000 0.941 64 F CB 1.424 40.434 39.000 0.016 0.000 1.291 64 F HN 0.228 nan 8.300 nan 0.000 0.472 65 E N 0.014 120.325 120.200 0.185 0.000 2.347 65 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 65 E C -0.001 176.649 176.600 0.084 0.000 1.008 65 E CA 0.789 57.246 56.400 0.097 0.000 0.852 65 E CB 0.495 30.240 29.700 0.075 0.000 0.783 65 E HN 0.344 nan 8.360 nan 0.000 0.505 66 K N 0.734 121.204 120.400 0.116 0.000 2.443 66 K HA 0.146 4.466 4.320 -0.000 0.000 0.252 66 K C 0.084 176.698 176.600 0.022 0.000 0.933 66 K CA -0.504 55.817 56.287 0.058 0.000 0.792 66 K CB 2.071 34.614 32.500 0.070 0.000 1.185 66 K HN -0.037 nan 8.250 nan 0.000 0.425 67 L N 2.694 123.870 121.223 -0.078 0.000 2.046 67 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 67 L C 0.570 177.332 176.870 -0.181 0.000 1.077 67 L CA 2.334 57.042 54.840 -0.220 0.000 0.747 67 L CB -0.282 41.477 42.059 -0.499 0.000 0.896 67 L HN 0.896 nan 8.230 nan 0.000 0.432 68 G N -1.266 107.507 108.800 -0.045 0.000 2.361 68 G HA2 0.051 4.011 3.960 -0.000 0.000 0.305 68 G HA3 0.051 4.011 3.960 -0.000 0.000 0.305 68 G C -1.498 173.624 174.900 0.371 0.000 1.367 68 G CA -0.429 44.786 45.100 0.191 0.000 0.951 68 G HN 0.230 nan 8.290 nan 0.000 0.615 69 K N -1.163 119.481 120.400 0.407 0.000 2.144 69 K HA 0.606 4.925 4.320 -0.000 0.000 0.270 69 K C -0.738 175.902 176.600 0.068 0.000 1.005 69 K CA -0.449 56.043 56.287 0.342 0.000 0.932 69 K CB 1.270 34.076 32.500 0.510 0.000 1.021 69 K HN 0.823 nan 8.250 nan 0.000 0.462 70 C N 6.401 125.672 119.300 -0.047 0.000 2.432 70 C HA 0.529 4.989 4.460 -0.000 0.000 0.334 70 C C -0.825 174.039 174.990 -0.211 0.000 1.155 70 C CA -0.785 57.996 59.018 -0.394 0.000 1.335 70 C CB -0.419 27.031 27.740 -0.483 0.000 1.964 70 C HN 0.791 nan 8.230 nan 0.000 0.444 71 I N 6.824 127.241 120.570 -0.255 0.000 2.336 71 I HA 0.461 4.630 4.170 -0.000 0.000 0.292 71 I C -0.259 175.816 176.117 -0.070 0.000 0.991 71 I CA -0.314 60.994 61.300 0.014 0.000 1.227 71 I CB 1.361 39.450 38.000 0.147 0.000 1.366 71 I HN 0.527 nan 8.210 nan 0.000 0.466 72 I N 7.387 127.978 120.570 0.035 0.000 2.382 72 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 72 I C -0.382 175.802 176.117 0.111 0.000 1.002 72 I CA -0.459 60.829 61.300 -0.021 0.000 1.135 72 I CB 1.813 39.775 38.000 -0.062 0.000 1.288 72 I HN 0.391 nan 8.210 nan 0.000 0.448 73 I N 5.848 126.472 120.570 0.090 0.000 2.330 73 I HA 0.195 4.365 4.170 -0.000 0.000 0.286 73 I C -0.183 175.973 176.117 0.065 0.000 1.025 73 I CA -0.325 61.047 61.300 0.121 0.000 1.197 73 I CB 1.037 39.102 38.000 0.109 0.000 1.358 73 I HN 0.502 nan 8.210 nan 0.000 0.467 74 N N 6.252 124.980 118.700 0.047 0.000 2.609 74 N HA 0.215 4.955 4.740 -0.000 0.000 0.234 74 N C -1.006 174.493 175.510 -0.019 0.000 1.001 74 N CA -0.420 52.635 53.050 0.009 0.000 0.926 74 N CB 0.439 38.917 38.487 -0.013 0.000 1.130 74 N HN 0.341 nan 8.380 nan 0.000 0.510 75 N N 2.684 121.374 118.700 -0.016 0.000 2.439 75 N HA 0.132 4.872 4.740 -0.000 0.000 0.249 75 N C 0.475 175.915 175.510 -0.117 0.000 1.003 75 N CA -0.150 52.822 53.050 -0.131 0.000 0.942 75 N CB 1.868 40.303 38.487 -0.086 0.000 1.115 75 N HN 0.602 nan 8.380 nan 0.000 0.505 76 K N 1.631 121.913 120.400 -0.197 0.000 2.306 76 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 76 K C -0.368 176.225 176.600 -0.011 0.000 1.083 76 K CA 0.332 56.596 56.287 -0.038 0.000 0.959 76 K CB 0.460 32.939 32.500 -0.034 0.000 0.994 76 K HN 0.373 nan 8.250 nan 0.000 0.492 77 N N 0.637 119.187 118.700 -0.250 0.000 2.362 77 N HA 0.257 4.997 4.740 -0.000 0.000 0.298 77 N C -1.279 174.004 175.510 -0.379 0.000 1.048 77 N CA -0.224 52.756 53.050 -0.117 0.000 0.858 77 N CB 1.289 39.737 38.487 -0.064 0.000 1.218 77 N HN -0.084 nan 8.380 nan 0.000 0.488 78 F N -0.272 119.709 119.950 0.052 0.000 2.561 78 F HA 0.272 4.799 4.527 -0.000 0.000 0.321 78 F C 0.487 176.315 175.800 0.045 0.000 1.065 78 F CA -1.080 56.958 58.000 0.063 0.000 0.934 78 F CB 0.955 39.999 39.000 0.073 0.000 1.215 78 F HN 0.162 nan 8.300 nan 0.000 0.471 79 D N 2.791 123.318 120.400 0.212 0.000 2.487 79 D HA 0.006 4.646 4.640 -0.000 0.000 0.243 79 D C 1.225 177.601 176.300 0.127 0.000 1.154 79 D CA 0.081 54.161 54.000 0.133 0.000 0.876 79 D CB 0.893 41.760 40.800 0.111 0.000 1.161 79 D HN 0.443 nan 8.370 nan 0.000 0.478 80 K N 1.763 122.215 120.400 0.086 0.000 2.242 80 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 80 K C 1.617 178.248 176.600 0.051 0.000 1.045 80 K CA 0.655 56.978 56.287 0.060 0.000 0.930 80 K CB -0.966 31.559 32.500 0.042 0.000 0.726 80 K HN 0.331 nan 8.250 nan 0.000 0.462 81 V N 2.931 122.881 119.914 0.061 0.000 2.809 81 V HA -0.162 3.957 4.120 -0.000 0.000 0.256 81 V C 2.237 178.371 176.094 0.066 0.000 1.080 81 V CA 2.352 64.684 62.300 0.054 0.000 1.102 81 V CB -0.756 31.100 31.823 0.055 0.000 0.705 81 V HN 0.706 nan 8.190 nan 0.000 0.475 82 T N -3.168 111.442 114.554 0.093 0.000 3.043 82 T HA 0.188 4.538 4.350 -0.000 0.000 0.263 82 T C 1.736 176.444 174.700 0.012 0.000 1.094 82 T CA 0.981 63.151 62.100 0.116 0.000 1.127 82 T CB 0.096 69.093 68.868 0.215 0.000 0.905 82 T HN 1.298 nan 8.240 nan 0.000 0.490 83 G N 1.640 110.429 108.800 -0.019 0.000 2.168 83 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.263 83 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.263 83 G C 0.068 174.854 174.900 -0.190 0.000 0.977 83 G CA 0.369 45.424 45.100 -0.075 0.000 0.659 83 G HN 0.497 nan 8.290 nan 0.000 0.533 84 M N 1.077 120.501 119.600 -0.293 0.000 2.216 84 M HA 0.538 5.018 4.480 -0.000 0.000 0.356 84 M C 1.142 177.260 176.300 -0.303 0.000 1.205 84 M CA -0.757 54.181 55.300 -0.602 0.000 1.122 84 M CB 0.520 32.424 32.600 -1.161 0.000 1.571 84 M HN 0.257 nan 8.290 nan 0.000 0.464 85 G N 1.671 110.325 108.800 -0.245 0.000 2.537 85 G HA2 0.449 4.409 3.960 -0.000 0.000 0.273 85 G HA3 0.449 4.409 3.960 -0.000 0.000 0.273 85 G C -0.447 174.580 174.900 0.212 0.000 1.189 85 G CA -0.645 44.464 45.100 0.016 0.000 0.881 85 G HN 0.545 nan 8.290 nan 0.000 0.535 86 V N 1.130 121.149 119.914 0.176 0.000 2.540 86 V HA 0.033 4.153 4.120 -0.000 0.000 0.297 86 V C 1.030 177.209 176.094 0.141 0.000 1.024 86 V CA 0.322 62.739 62.300 0.195 0.000 1.105 86 V CB 0.568 32.459 31.823 0.113 0.000 0.938 86 V HN 0.642 nan 8.190 nan 0.000 0.482 87 R N 4.390 124.973 120.500 0.138 0.000 4.164 87 R HA 0.158 4.497 4.340 -0.000 0.000 0.195 87 R C 0.100 176.412 176.300 0.020 0.000 1.712 87 R CA -0.350 55.760 56.100 0.017 0.000 1.457 87 R CB -0.468 29.792 30.300 -0.067 0.000 1.387 87 R HN 0.667 nan 8.270 nan 0.000 0.785 88 N N 0.651 119.367 118.700 0.027 0.000 2.353 88 N HA -0.067 4.672 4.740 -0.000 0.000 0.248 88 N C 1.383 176.897 175.510 0.006 0.000 1.240 88 N CA 1.507 54.567 53.050 0.017 0.000 0.862 88 N CB 0.955 39.453 38.487 0.017 0.000 1.086 88 N HN 0.671 nan 8.380 nan 0.000 0.453 89 G N 0.381 109.183 108.800 0.003 0.000 2.241 89 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.244 89 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.244 89 G C 1.001 175.900 174.900 -0.002 0.000 0.998 89 G CA 0.718 45.818 45.100 0.001 0.000 0.621 89 G HN 0.621 nan 8.290 nan 0.000 0.519 90 T N 0.112 114.663 114.554 -0.004 0.000 3.007 90 T HA 0.032 4.382 4.350 -0.000 0.000 0.270 90 T C 1.880 176.573 174.700 -0.011 0.000 1.107 90 T CA 1.977 64.072 62.100 -0.007 0.000 1.118 90 T CB -0.319 68.546 68.868 -0.006 0.000 0.889 90 T HN 0.373 nan 8.240 nan 0.000 0.506 91 D N 0.816 121.208 120.400 -0.013 0.000 2.149 91 D HA 0.020 4.659 4.640 -0.000 0.000 0.201 91 D C 2.245 178.535 176.300 -0.017 0.000 0.972 91 D CA 0.869 54.856 54.000 -0.022 0.000 0.835 91 D CB -0.029 40.755 40.800 -0.026 0.000 0.966 91 D HN 0.432 nan 8.370 nan 0.000 0.476 92 K N 0.577 120.972 120.400 -0.008 0.000 2.057 92 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 92 K C 1.567 178.171 176.600 0.005 0.000 1.049 92 K CA 0.998 57.285 56.287 -0.001 0.000 0.931 92 K CB 0.033 32.534 32.500 0.002 0.000 0.714 92 K HN 0.050 nan 8.250 nan 0.000 0.440 93 D N 0.792 121.194 120.400 0.003 0.000 2.087 93 D HA -0.171 4.469 4.640 -0.000 0.000 0.192 93 D C 1.847 178.149 176.300 0.005 0.000 0.993 93 D CA 1.605 55.608 54.000 0.005 0.000 0.828 93 D CB -0.339 40.461 40.800 0.000 0.000 0.968 93 D HN 0.196 nan 8.370 nan 0.000 0.448 94 A N 0.631 123.448 122.820 -0.005 0.000 1.940 94 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 94 A C 2.113 179.719 177.584 0.036 0.000 1.176 94 A CA 1.856 53.892 52.037 -0.003 0.000 0.631 94 A CB -0.550 18.436 19.000 -0.024 0.000 0.814 94 A HN 0.286 nan 8.150 nan 0.000 0.446 95 E N -0.402 119.811 120.200 0.022 0.000 2.072 95 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 95 E C 2.217 178.886 176.600 0.116 0.000 0.982 95 E CA 0.789 57.218 56.400 0.048 0.000 0.803 95 E CB -0.200 29.500 29.700 0.001 0.000 0.755 95 E HN 0.543 nan 8.360 nan 0.000 0.453 96 A N 1.145 124.008 122.820 0.072 0.000 1.902 96 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 96 A C 2.189 179.830 177.584 0.096 0.000 1.181 96 A CA 1.039 53.119 52.037 0.072 0.000 0.623 96 A CB -0.683 18.343 19.000 0.043 0.000 0.818 96 A HN 0.274 nan 8.150 nan 0.000 0.443 97 L N -2.144 119.128 121.223 0.083 0.000 2.046 97 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 97 L C 2.464 179.415 176.870 0.136 0.000 1.077 97 L CA 1.564 56.455 54.840 0.085 0.000 0.747 97 L CB -0.545 41.472 42.059 -0.071 0.000 0.896 97 L HN 0.492 nan 8.230 nan 0.000 0.432 98 F N 1.085 121.030 119.950 -0.009 0.000 2.065 98 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 98 F C 2.521 178.353 175.800 0.053 0.000 1.112 98 F CA 1.777 59.778 58.000 0.000 0.000 1.212 98 F CB -0.137 38.846 39.000 -0.028 0.000 0.975 98 F HN -0.111 nan 8.300 nan 0.000 0.476 99 K N -0.641 119.843 120.400 0.140 0.000 2.057 99 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 99 K C 2.249 178.839 176.600 -0.018 0.000 1.049 99 K CA 1.558 57.875 56.287 0.051 0.000 0.931 99 K CB -0.862 31.697 32.500 0.098 0.000 0.714 99 K HN 0.340 nan 8.250 nan 0.000 0.440 100 C N 0.372 119.686 119.300 0.024 0.000 2.442 100 C HA -0.111 4.349 4.460 -0.000 0.000 0.279 100 C C 2.429 177.357 174.990 -0.103 0.000 1.237 100 C CA 0.649 59.643 59.018 -0.039 0.000 1.722 100 C CB -0.947 26.777 27.740 -0.027 0.000 2.056 100 C HN 0.358 nan 8.230 nan 0.000 0.469 101 F N 0.970 120.832 119.950 -0.146 0.000 2.333 101 F HA -0.072 4.455 4.527 0.000 0.000 0.300 101 F C 2.438 178.215 175.800 -0.039 0.000 1.083 101 F CA 1.425 59.380 58.000 -0.076 0.000 1.395 101 F CB -0.533 38.316 39.000 -0.252 0.000 1.056 101 F HN 0.135 nan 8.300 nan 0.000 0.529 102 R N 0.243 120.697 120.500 -0.077 0.000 2.062 102 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 102 R C 2.202 178.447 176.300 -0.092 0.000 1.128 102 R CA 1.764 57.763 56.100 -0.169 0.000 0.960 102 R CB -0.801 29.283 30.300 -0.360 0.000 0.855 102 R HN 0.021 nan 8.270 nan 0.000 0.432 103 S N 0.557 116.204 115.700 -0.088 0.000 2.399 103 S HA -0.069 4.400 4.470 -0.000 0.000 0.231 103 S C 1.708 176.249 174.600 -0.098 0.000 1.022 103 S CA 1.186 59.337 58.200 -0.080 0.000 0.983 103 S CB -0.227 62.929 63.200 -0.074 0.000 0.803 103 S HN 0.283 nan 8.310 nan 0.000 0.480 104 L N 0.115 121.268 121.223 -0.116 0.000 2.217 104 L HA 0.072 4.412 4.340 -0.000 0.000 0.211 104 L C 1.883 178.623 176.870 -0.217 0.000 1.107 104 L CA 0.909 55.651 54.840 -0.162 0.000 0.783 104 L CB -0.421 41.540 42.059 -0.164 0.000 0.919 104 L HN 0.563 nan 8.230 nan 0.000 0.442 105 G N -1.585 107.111 108.800 -0.172 0.000 2.183 105 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.168 105 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.168 105 G C -0.017 174.761 174.900 -0.203 0.000 1.008 105 G CA -0.764 44.221 45.100 -0.192 0.000 0.677 105 G HN 0.035 nan 8.290 nan 0.000 0.498 106 F N 2.055 121.967 119.950 -0.063 0.000 2.418 106 F HA 0.414 4.941 4.527 -0.000 0.000 0.341 106 F C 0.517 176.280 175.800 -0.061 0.000 1.120 106 F CA -0.422 57.554 58.000 -0.040 0.000 1.232 106 F CB 0.805 39.805 39.000 -0.001 0.000 1.175 106 F HN -0.054 nan 8.300 nan 0.000 0.569 107 D N 2.835 123.353 120.400 0.198 0.000 2.479 107 D HA 0.149 4.789 4.640 -0.000 0.000 0.218 107 D C -0.379 175.980 176.300 0.097 0.000 1.131 107 D CA 0.080 54.144 54.000 0.108 0.000 0.916 107 D CB 1.256 42.126 40.800 0.116 0.000 1.022 107 D HN 0.225 nan 8.370 nan 0.000 0.515 108 V N 2.867 122.788 119.914 0.011 0.000 2.539 108 V HA 0.521 4.641 4.120 -0.000 0.000 0.292 108 V C -0.447 175.736 176.094 0.148 0.000 1.045 108 V CA -0.357 61.943 62.300 -0.000 0.000 0.945 108 V CB 1.238 32.958 31.823 -0.171 0.000 0.993 108 V HN 0.307 nan 8.190 nan 0.000 0.464 109 I N 5.888 126.525 120.570 0.112 0.000 2.582 109 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 109 I C -0.867 175.147 176.117 -0.172 0.000 1.066 109 I CA -0.924 60.371 61.300 -0.009 0.000 1.053 109 I CB 2.312 40.264 38.000 -0.079 0.000 1.241 109 I HN 0.354 nan 8.210 nan 0.000 0.421 110 V N 5.788 125.519 119.914 -0.305 0.000 2.435 110 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 110 V C -1.106 174.679 176.094 -0.515 0.000 1.030 110 V CA -0.641 61.492 62.300 -0.279 0.000 0.881 110 V CB 1.362 33.086 31.823 -0.165 0.000 0.983 110 V HN 0.421 nan 8.190 nan 0.000 0.445 111 Y N 2.831 123.125 120.300 -0.010 0.000 2.341 111 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 111 Y C 0.518 176.400 175.900 -0.030 0.000 0.965 111 Y CA -0.767 57.325 58.100 -0.013 0.000 1.108 111 Y CB 1.466 39.929 38.460 0.005 0.000 1.180 111 Y HN 0.557 nan 8.280 nan 0.000 0.458 112 N N 2.872 121.611 118.700 0.065 0.000 2.456 112 N HA 0.127 4.867 4.740 -0.000 0.000 0.296 112 N C -1.114 174.386 175.510 -0.016 0.000 1.102 112 N CA -0.561 52.490 53.050 0.002 0.000 0.924 112 N CB 1.164 39.628 38.487 -0.038 0.000 1.186 112 N HN 0.704 nan 8.380 nan 0.000 0.492 113 D N 0.411 120.762 120.400 -0.081 0.000 2.810 113 D HA -0.159 4.480 4.640 -0.000 0.000 0.224 113 D C -0.214 176.035 176.300 -0.085 0.000 1.222 113 D CA 0.735 54.644 54.000 -0.152 0.000 0.698 113 D CB -1.341 39.363 40.800 -0.161 0.000 0.961 113 D HN 0.373 nan 8.370 nan 0.000 0.403 114 C N 1.126 120.402 119.300 -0.040 0.000 2.605 114 C HA 0.433 4.893 4.460 -0.000 0.000 0.404 114 C C 1.464 176.454 174.990 -0.001 0.000 1.284 114 C CA -0.672 58.345 59.018 -0.002 0.000 2.199 114 C CB 0.944 28.697 27.740 0.021 0.000 2.647 114 C HN 0.560 nan 8.230 nan 0.000 0.604 115 S N 1.066 116.771 115.700 0.010 0.000 2.632 115 S HA 0.185 4.655 4.470 -0.000 0.000 0.271 115 S C 0.860 175.480 174.600 0.033 0.000 1.260 115 S CA -0.681 57.534 58.200 0.026 0.000 1.010 115 S CB 0.474 63.686 63.200 0.020 0.000 0.965 115 S HN 0.814 nan 8.310 nan 0.000 0.534 116 C N 1.147 120.474 119.300 0.045 0.000 2.403 116 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 116 C C 3.108 178.113 174.990 0.026 0.000 1.248 116 C CA 1.282 60.323 59.018 0.039 0.000 1.762 116 C CB -2.103 25.654 27.740 0.029 0.000 2.014 116 C HN 1.006 nan 8.230 nan 0.000 0.486 117 A N 0.349 123.180 122.820 0.018 0.000 1.898 117 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 117 A C 2.075 179.657 177.584 -0.004 0.000 1.181 117 A CA 2.148 54.190 52.037 0.009 0.000 0.620 117 A CB -0.473 18.530 19.000 0.006 0.000 0.819 117 A HN 0.508 nan 8.150 nan 0.000 0.442 118 K N 0.029 120.425 120.400 -0.006 0.000 2.032 118 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 118 K C 1.965 178.535 176.600 -0.049 0.000 1.048 118 K CA 2.094 58.363 56.287 -0.029 0.000 0.927 118 K CB -0.505 31.984 32.500 -0.019 0.000 0.712 118 K HN 0.508 nan 8.250 nan 0.000 0.441 119 M N 0.255 119.845 119.600 -0.016 0.000 2.080 119 M HA -0.225 4.254 4.480 -0.000 0.000 0.260 119 M C 2.246 178.555 176.300 0.015 0.000 1.068 119 M CA 1.641 56.941 55.300 0.000 0.000 1.109 119 M CB -0.446 32.181 32.600 0.046 0.000 1.342 119 M HN 0.167 nan 8.290 nan 0.000 0.405 120 Q N 0.321 120.138 119.800 0.028 0.000 2.061 120 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 120 Q C 1.647 177.621 176.000 -0.044 0.000 0.984 120 Q CA 2.064 57.896 55.803 0.048 0.000 0.846 120 Q CB -0.622 28.154 28.738 0.063 0.000 0.902 120 Q HN 0.560 nan 8.270 nan 0.000 0.421 121 D N -0.150 120.213 120.400 -0.062 0.000 2.117 121 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 121 D C 1.890 178.110 176.300 -0.134 0.000 0.987 121 D CA 0.474 54.411 54.000 -0.104 0.000 0.829 121 D CB -0.037 40.719 40.800 -0.073 0.000 0.961 121 D HN 0.022 nan 8.370 nan 0.000 0.460 122 L N -0.021 121.123 121.223 -0.132 0.000 1.990 122 L HA -0.158 4.181 4.340 -0.000 0.000 0.213 122 L C 2.152 178.973 176.870 -0.081 0.000 1.072 122 L CA 1.512 56.245 54.840 -0.177 0.000 0.755 122 L CB -0.861 41.024 42.059 -0.290 0.000 0.889 122 L HN 0.204 nan 8.230 nan 0.000 0.432 123 L N -1.026 120.186 121.223 -0.017 0.000 2.109 123 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 123 L C 2.455 179.176 176.870 -0.249 0.000 1.086 123 L CA 1.433 56.331 54.840 0.097 0.000 0.760 123 L CB -0.842 41.408 42.059 0.318 0.000 0.910 123 L HN 0.254 nan 8.230 nan 0.000 0.437 124 K N -0.393 119.702 120.400 -0.508 0.000 2.026 124 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 124 K C 2.141 178.504 176.600 -0.395 0.000 1.048 124 K CA 1.205 57.032 56.287 -0.766 0.000 0.929 124 K CB 0.097 32.198 32.500 -0.665 0.000 0.713 124 K HN 0.052 nan 8.250 nan 0.000 0.439 125 K N 0.246 120.504 120.400 -0.237 0.000 2.103 125 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 125 K C 2.108 178.645 176.600 -0.105 0.000 1.048 125 K CA 1.340 57.542 56.287 -0.141 0.000 0.930 125 K CB -0.359 32.087 32.500 -0.089 0.000 0.716 125 K HN 0.270 nan 8.250 nan 0.000 0.444 126 A N 1.624 124.404 122.820 -0.067 0.000 1.902 126 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 126 A C 2.276 179.849 177.584 -0.020 0.000 1.181 126 A CA 2.278 54.342 52.037 0.045 0.000 0.623 126 A CB -0.619 18.511 19.000 0.216 0.000 0.818 126 A HN 0.439 nan 8.150 nan 0.000 0.443 127 S N -0.256 115.239 115.700 -0.342 0.000 2.507 127 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 127 S C 1.241 175.716 174.600 -0.208 0.000 0.988 127 S CA 1.201 59.084 58.200 -0.527 0.000 0.944 127 S CB -0.339 62.226 63.200 -1.059 0.000 0.762 127 S HN 0.684 nan 8.310 nan 0.000 0.526 128 E N 0.655 120.757 120.200 -0.162 0.000 2.472 128 E HA 0.169 4.519 4.350 -0.000 0.000 0.196 128 E C 0.412 176.954 176.600 -0.095 0.000 1.033 128 E CA -0.110 56.223 56.400 -0.112 0.000 0.886 128 E CB 0.231 29.862 29.700 -0.115 0.000 0.944 128 E HN 0.692 nan 8.360 nan 0.000 0.492 129 E N 1.385 121.512 120.200 -0.121 0.000 2.435 129 E HA 0.022 4.372 4.350 -0.000 0.000 0.254 129 E C -0.381 176.039 176.600 -0.300 0.000 1.289 129 E CA -0.037 56.238 56.400 -0.209 0.000 0.983 129 E CB 0.440 29.980 29.700 -0.266 0.000 1.010 129 E HN -0.109 nan 8.360 nan 0.000 0.509 130 D N -0.200 120.019 120.400 -0.301 0.000 2.373 130 D HA 0.074 4.714 4.640 -0.000 0.000 0.227 130 D C -0.324 175.803 176.300 -0.287 0.000 1.091 130 D CA -0.195 53.679 54.000 -0.209 0.000 0.840 130 D CB 0.413 41.158 40.800 -0.091 0.000 1.060 130 D HN 0.384 nan 8.370 nan 0.000 0.502 131 H N 2.806 121.880 119.070 0.006 0.000 2.519 131 H HA 0.091 4.647 4.556 -0.000 0.000 0.289 131 H C 1.105 176.417 175.328 -0.026 0.000 1.040 131 H CA 0.115 56.162 56.048 -0.002 0.000 1.165 131 H CB 0.303 30.062 29.762 -0.005 0.000 1.462 131 H HN 0.417 nan 8.280 nan 0.000 0.555 132 T N 1.003 115.602 114.554 0.074 0.000 2.778 132 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 132 T C 1.546 176.331 174.700 0.142 0.000 1.050 132 T CA 1.192 63.348 62.100 0.093 0.000 1.137 132 T CB 0.044 68.962 68.868 0.084 0.000 0.860 132 T HN 0.466 nan 8.240 nan 0.000 0.468 133 N N 0.770 119.544 118.700 0.124 0.000 2.238 133 N HA 0.389 5.129 4.740 -0.000 0.000 0.222 133 N C -0.290 175.309 175.510 0.150 0.000 1.133 133 N CA -0.060 53.119 53.050 0.215 0.000 0.854 133 N CB 0.685 39.264 38.487 0.155 0.000 1.041 133 N HN 0.327 nan 8.380 nan 0.000 0.510 134 A N -0.253 122.541 122.820 -0.043 0.000 2.325 134 A HA 0.753 5.073 4.320 -0.000 0.000 0.333 134 A C 0.933 178.186 177.584 -0.552 0.000 1.155 134 A CA -0.425 51.548 52.037 -0.106 0.000 0.814 134 A CB 1.188 20.236 19.000 0.079 0.000 1.206 134 A HN 0.132 nan 8.150 nan 0.000 0.482 135 A N 0.234 122.829 122.820 -0.374 0.000 2.021 135 A HA 0.367 4.687 4.320 -0.000 0.000 0.216 135 A C 1.127 178.537 177.584 -0.290 0.000 1.163 135 A CA 1.603 53.369 52.037 -0.451 0.000 0.676 135 A CB -0.994 17.991 19.000 -0.025 0.000 0.818 135 A HN 2.089 nan 8.150 nan 0.000 0.453 136 C N -5.354 113.865 119.300 -0.135 0.000 3.254 136 C HA 0.808 5.267 4.460 -0.000 0.000 0.374 136 C C -1.203 173.857 174.990 0.118 0.000 1.710 136 C CA -1.194 57.794 59.018 -0.049 0.000 1.149 136 C CB 0.529 28.250 27.740 -0.032 0.000 2.019 136 C HN 0.660 nan 8.230 nan 0.000 0.427 137 F N 0.943 120.842 119.950 -0.085 0.000 2.601 137 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 137 F C -0.540 175.100 175.800 -0.268 0.000 1.089 137 F CA 0.176 58.081 58.000 -0.157 0.000 0.940 137 F CB 1.801 40.581 39.000 -0.366 0.000 1.273 137 F HN 1.386 nan 8.300 nan 0.000 0.450 138 A N 3.179 125.103 122.820 -1.493 0.000 2.488 138 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 138 A C -1.869 174.834 177.584 -1.469 0.000 1.044 138 A CA -0.609 50.670 52.037 -1.263 0.000 0.693 138 A CB 1.168 19.551 19.000 -1.029 0.000 1.272 138 A HN 1.162 nan 8.150 nan 0.000 0.402 139 C N 3.069 121.743 119.300 -1.044 0.000 2.609 139 C HA 0.817 5.276 4.460 -0.000 0.000 0.313 139 C C -1.226 173.607 174.990 -0.262 0.000 1.175 139 C CA -0.530 58.125 59.018 -0.606 0.000 1.434 139 C CB -0.133 27.381 27.740 -0.378 0.000 2.005 139 C HN 0.720 nan 8.230 nan 0.000 0.471 140 I N 6.102 126.540 120.570 -0.219 0.000 2.436 140 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 140 I C -0.760 175.347 176.117 -0.017 0.000 1.010 140 I CA -0.472 60.752 61.300 -0.126 0.000 1.098 140 I CB 1.590 39.369 38.000 -0.368 0.000 1.266 140 I HN 0.453 nan 8.210 nan 0.000 0.434 141 L N 7.244 128.504 121.223 0.062 0.000 2.325 141 L HA 0.576 4.915 4.340 -0.000 0.000 0.281 141 L C -0.884 176.028 176.870 0.070 0.000 1.004 141 L CA -0.572 54.317 54.840 0.082 0.000 0.823 141 L CB 1.549 43.680 42.059 0.120 0.000 1.236 141 L HN 0.406 nan 8.230 nan 0.000 0.415 142 L N 3.207 124.465 121.223 0.059 0.000 2.316 142 L HA 0.722 5.062 4.340 -0.000 0.000 0.280 142 L C -0.051 176.866 176.870 0.078 0.000 1.006 142 L CA -0.024 54.846 54.840 0.049 0.000 0.836 142 L CB 1.637 43.708 42.059 0.020 0.000 1.221 142 L HN 0.711 nan 8.230 nan 0.000 0.418 143 S N 0.486 116.237 115.700 0.085 0.000 2.671 143 S HA 0.422 4.892 4.470 -0.000 0.000 0.270 143 S C -1.335 173.290 174.600 0.042 0.000 1.166 143 S CA -0.714 57.572 58.200 0.145 0.000 0.868 143 S CB 1.080 64.447 63.200 0.278 0.000 1.190 143 S HN 0.595 nan 8.310 nan 0.000 0.494 144 H N -0.027 119.100 119.070 0.095 0.000 2.508 144 H HA 0.691 5.247 4.556 -0.000 0.000 0.358 144 H C 0.596 176.018 175.328 0.156 0.000 1.212 144 H CA 0.790 56.774 56.048 -0.106 0.000 1.356 144 H CB 1.102 30.470 29.762 -0.656 0.000 1.525 144 H HN 0.955 nan 8.280 nan 0.000 0.578 145 G N 0.249 109.239 108.800 0.316 0.000 2.506 145 G HA2 0.402 4.362 3.960 -0.000 0.000 0.292 145 G HA3 0.402 4.362 3.960 -0.000 0.000 0.292 145 G C -1.308 173.727 174.900 0.224 0.000 1.425 145 G CA -0.629 44.667 45.100 0.327 0.000 0.788 145 G HN 0.504 nan 8.290 nan 0.000 0.490 146 E N -0.964 119.326 120.200 0.150 0.000 2.459 146 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 146 E C -1.076 175.552 176.600 0.046 0.000 0.987 146 E CA -0.992 55.462 56.400 0.089 0.000 0.828 146 E CB 2.267 32.013 29.700 0.077 0.000 1.428 146 E HN 0.460 nan 8.360 nan 0.000 0.457 147 E N 1.531 121.747 120.200 0.028 0.000 2.606 147 E HA -0.119 4.231 4.350 -0.000 0.000 0.248 147 E C -0.319 176.282 176.600 0.001 0.000 1.005 147 E CA 0.772 57.179 56.400 0.013 0.000 0.946 147 E CB -0.325 29.379 29.700 0.007 0.000 0.928 147 E HN 0.557 nan 8.360 nan 0.000 0.494 148 N N 0.975 119.674 118.700 -0.002 0.000 2.900 148 N HA -0.208 4.532 4.740 -0.000 0.000 0.240 148 N C -0.293 175.206 175.510 -0.018 0.000 0.953 148 N CA 1.340 54.381 53.050 -0.015 0.000 0.950 148 N CB -1.760 36.713 38.487 -0.022 0.000 1.102 148 N HN 0.402 nan 8.380 nan 0.000 0.593 149 V N -2.059 117.849 119.914 -0.010 0.000 3.001 149 V HA 0.862 4.982 4.120 -0.000 0.000 0.314 149 V C 0.065 176.167 176.094 0.012 0.000 1.099 149 V CA -1.004 61.282 62.300 -0.024 0.000 0.989 149 V CB 3.092 34.872 31.823 -0.071 0.000 1.040 149 V HN 0.116 nan 8.190 nan 0.000 0.434 150 I N 1.386 121.963 120.570 0.012 0.000 2.730 150 I HA 0.588 4.757 4.170 -0.000 0.000 0.298 150 I C -1.419 174.758 176.117 0.099 0.000 1.089 150 I CA -0.920 60.440 61.300 0.100 0.000 1.041 150 I CB 2.343 40.410 38.000 0.111 0.000 1.235 150 I HN 0.800 nan 8.210 nan 0.000 0.423 151 Y N 4.309 124.699 120.300 0.151 0.000 2.309 151 Y HA 0.517 5.067 4.550 -0.000 0.000 0.327 151 Y C 0.916 176.986 175.900 0.283 0.000 1.172 151 Y CA 0.404 58.636 58.100 0.219 0.000 1.280 151 Y CB 1.523 40.139 38.460 0.259 0.000 1.234 151 Y HN 0.583 nan 8.280 nan 0.000 0.512 152 G N 1.690 110.716 108.800 0.377 0.000 2.642 152 G HA2 0.265 4.225 3.960 -0.000 0.000 0.291 152 G HA3 0.265 4.225 3.960 -0.000 0.000 0.291 152 G C 0.232 175.324 174.900 0.321 0.000 1.345 152 G CA -0.790 44.457 45.100 0.246 0.000 1.043 152 G HN 0.731 nan 8.290 nan 0.000 0.528 153 K N -1.409 119.053 120.400 0.103 0.000 2.366 153 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 153 K C 0.894 177.625 176.600 0.218 0.000 1.044 153 K CA 1.735 58.051 56.287 0.048 0.000 0.973 153 K CB 0.186 32.615 32.500 -0.119 0.000 0.767 153 K HN 0.403 nan 8.250 nan 0.000 0.475 154 D N -0.291 120.218 120.400 0.181 0.000 2.398 154 D HA 0.174 4.814 4.640 -0.000 0.000 0.210 154 D C 0.741 177.136 176.300 0.158 0.000 1.094 154 D CA 0.318 54.409 54.000 0.152 0.000 0.839 154 D CB 0.856 41.707 40.800 0.085 0.000 0.963 154 D HN 0.330 nan 8.370 nan 0.000 0.506 155 G N -0.272 108.647 108.800 0.199 0.000 2.404 155 G HA2 0.374 4.334 3.960 -0.000 0.000 0.253 155 G HA3 0.374 4.334 3.960 -0.000 0.000 0.253 155 G C -1.522 173.295 174.900 -0.138 0.000 1.253 155 G CA -0.214 44.927 45.100 0.068 0.000 0.917 155 G HN 0.560 nan 8.290 nan 0.000 0.480 156 V N -2.380 117.360 119.914 -0.290 0.000 2.815 156 V HA 0.953 5.072 4.120 -0.000 0.000 0.314 156 V C -0.250 175.749 176.094 -0.158 0.000 1.064 156 V CA 0.190 62.264 62.300 -0.377 0.000 0.952 156 V CB 1.539 33.025 31.823 -0.562 0.000 1.020 156 V HN 1.564 nan 8.190 nan 0.000 0.439 157 T N 3.286 117.778 114.554 -0.103 0.000 2.909 157 T HA 0.676 5.026 4.350 -0.000 0.000 0.299 157 T C -3.139 171.537 174.700 -0.040 0.000 1.073 157 T CA -1.685 60.387 62.100 -0.047 0.000 0.999 157 T CB 2.250 71.116 68.868 -0.004 0.000 1.098 157 T HN 0.755 nan 8.240 nan 0.000 0.477 158 P HA 0.323 nan 4.420 nan 0.000 0.271 158 P C 0.970 178.251 177.300 -0.032 0.000 1.233 158 P CA -0.179 62.898 63.100 -0.038 0.000 0.764 158 P CB 0.237 31.910 31.700 -0.044 0.000 0.825 159 I N 1.987 122.537 120.570 -0.034 0.000 2.335 159 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 159 I C 2.270 178.334 176.117 -0.088 0.000 1.129 159 I CA 1.309 62.582 61.300 -0.046 0.000 1.402 159 I CB -0.346 37.624 38.000 -0.050 0.000 1.069 159 I HN 0.430 nan 8.210 nan 0.000 0.424 160 K N 0.984 121.334 120.400 -0.084 0.000 2.044 160 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 160 K C 1.582 178.116 176.600 -0.110 0.000 1.049 160 K CA 1.775 58.002 56.287 -0.100 0.000 0.927 160 K CB -0.400 32.053 32.500 -0.078 0.000 0.713 160 K HN 0.352 nan 8.250 nan 0.000 0.443 161 D N 0.395 120.739 120.400 -0.093 0.000 2.224 161 D HA -0.119 4.520 4.640 -0.000 0.000 0.205 161 D C 1.958 178.200 176.300 -0.097 0.000 0.965 161 D CA 0.514 54.438 54.000 -0.127 0.000 0.852 161 D CB 0.009 40.762 40.800 -0.079 0.000 0.947 161 D HN 0.045 nan 8.370 nan 0.000 0.494 162 L N 0.830 122.064 121.223 0.018 0.000 2.056 162 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 162 L C 2.633 179.654 176.870 0.252 0.000 1.078 162 L CA 1.579 56.524 54.840 0.176 0.000 0.749 162 L CB -1.056 41.082 42.059 0.132 0.000 0.901 162 L HN 0.148 nan 8.230 nan 0.000 0.433 163 T N -4.425 110.129 114.554 -0.000 0.000 3.009 163 T HA 0.073 4.423 4.350 -0.000 0.000 0.258 163 T C 1.806 176.578 174.700 0.120 0.000 1.063 163 T CA 0.524 62.593 62.100 -0.052 0.000 1.139 163 T CB -0.380 68.126 68.868 -0.603 0.000 0.890 163 T HN 0.155 nan 8.240 nan 0.000 0.471 164 A N 1.199 123.988 122.820 -0.052 0.000 2.225 164 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 164 A C 2.017 179.550 177.584 -0.086 0.000 1.164 164 A CA 0.838 52.830 52.037 -0.075 0.000 0.710 164 A CB -1.034 17.874 19.000 -0.154 0.000 0.780 164 A HN 0.658 nan 8.150 nan 0.000 0.473 165 H N -1.613 117.447 119.070 -0.016 0.000 2.491 165 H HA -0.037 4.519 4.556 -0.000 0.000 0.290 165 H C 0.564 175.646 175.328 -0.410 0.000 1.050 165 H CA 1.087 56.984 56.048 -0.253 0.000 1.309 165 H CB -0.073 29.431 29.762 -0.430 0.000 1.392 165 H HN 0.654 nan 8.280 nan 0.000 0.554 166 F N 0.480 120.485 119.950 0.092 0.000 2.693 166 F HA 0.193 4.720 4.527 -0.000 0.000 0.303 166 F C 1.199 177.015 175.800 0.026 0.000 1.097 166 F CA -0.318 57.703 58.000 0.035 0.000 1.330 166 F CB 0.073 39.116 39.000 0.072 0.000 1.067 166 F HN -0.233 nan 8.300 nan 0.000 0.565 167 R N 0.221 120.799 120.500 0.131 0.000 2.697 167 R HA 0.033 4.373 4.340 -0.000 0.000 0.265 167 R C 1.802 178.141 176.300 0.065 0.000 1.009 167 R CA 0.507 56.655 56.100 0.081 0.000 1.099 167 R CB 0.105 30.422 30.300 0.028 0.000 0.965 167 R HN 0.359 nan 8.270 nan 0.000 0.428 168 G N 1.707 110.544 108.800 0.062 0.000 2.485 168 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 168 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 168 G C 0.779 175.700 174.900 0.035 0.000 1.115 168 G CA 1.122 46.254 45.100 0.053 0.000 0.751 168 G HN 0.828 nan 8.290 nan 0.000 0.567 169 D N -0.568 119.846 120.400 0.024 0.000 2.339 169 D HA 0.038 4.678 4.640 -0.000 0.000 0.217 169 D C 1.810 178.111 176.300 0.002 0.000 1.050 169 D CA -0.039 53.968 54.000 0.013 0.000 0.856 169 D CB -0.116 40.689 40.800 0.008 0.000 0.922 169 D HN 0.348 nan 8.370 nan 0.000 0.518 170 R N -0.935 119.564 120.500 -0.001 0.000 2.531 170 R HA 0.266 4.605 4.340 -0.000 0.000 0.316 170 R C -0.330 175.946 176.300 -0.041 0.000 0.955 170 R CA -0.119 55.968 56.100 -0.022 0.000 1.120 170 R CB 0.877 31.159 30.300 -0.030 0.000 1.361 170 R HN 0.081 nan 8.270 nan 0.000 0.534 171 C N 1.736 121.028 119.300 -0.014 0.000 3.355 171 C HA 0.249 4.709 4.460 -0.000 0.000 0.287 171 C C 1.071 176.080 174.990 0.031 0.000 1.036 171 C CA -0.726 58.288 59.018 -0.007 0.000 1.246 171 C CB 0.151 27.875 27.740 -0.027 0.000 1.754 171 C HN 0.259 nan 8.230 nan 0.000 0.592 172 K N 0.819 121.237 120.400 0.030 0.000 2.113 172 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 172 K C 1.909 178.542 176.600 0.054 0.000 1.047 172 K CA 2.179 58.489 56.287 0.039 0.000 0.928 172 K CB -0.477 32.042 32.500 0.031 0.000 0.716 172 K HN 0.892 nan 8.250 nan 0.000 0.446 173 T N -1.130 113.468 114.554 0.074 0.000 3.113 173 T HA 0.025 4.374 4.350 -0.000 0.000 0.263 173 T C 1.622 176.371 174.700 0.082 0.000 1.143 173 T CA 0.494 62.651 62.100 0.096 0.000 1.090 173 T CB -0.034 68.911 68.868 0.130 0.000 0.922 173 T HN 0.075 nan 8.240 nan 0.000 0.521 174 L N 0.287 121.539 121.223 0.048 0.000 2.857 174 L HA 0.450 4.790 4.340 -0.000 0.000 0.249 174 L C 0.117 176.996 176.870 0.016 0.000 1.172 174 L CA -0.597 54.234 54.840 -0.015 0.000 0.980 174 L CB 0.449 42.465 42.059 -0.072 0.000 1.299 174 L HN 0.232 nan 8.230 nan 0.000 0.535 175 L N 1.281 122.529 121.223 0.041 0.000 2.455 175 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 175 L C 1.006 177.919 176.870 0.071 0.000 1.174 175 L CA 0.899 55.774 54.840 0.058 0.000 0.869 175 L CB -0.221 41.873 42.059 0.059 0.000 1.130 175 L HN 0.311 nan 8.230 nan 0.000 0.474 176 E N 1.042 121.298 120.200 0.094 0.000 3.496 176 E HA -0.256 4.094 4.350 -0.000 0.000 0.300 176 E C -0.479 176.219 176.600 0.163 0.000 0.877 176 E CA 0.837 57.326 56.400 0.147 0.000 1.050 176 E CB -1.037 28.748 29.700 0.141 0.000 1.532 176 E HN 0.665 nan 8.360 nan 0.000 0.447 177 K N 0.891 121.314 120.400 0.038 0.000 2.259 177 K HA 0.407 4.727 4.320 -0.000 0.000 0.249 177 K C -2.576 173.894 176.600 -0.216 0.000 0.942 177 K CA -2.112 54.106 56.287 -0.115 0.000 0.816 177 K CB 1.797 34.212 32.500 -0.143 0.000 1.155 177 K HN -0.170 nan 8.250 nan 0.000 0.428 178 P HA 0.096 nan 4.420 nan 0.000 0.271 178 P C -1.202 176.005 177.300 -0.154 0.000 1.220 178 P CA -0.302 62.565 63.100 -0.387 0.000 0.768 178 P CB 0.641 31.969 31.700 -0.620 0.000 0.848 179 K N 3.370 123.731 120.400 -0.065 0.000 2.367 179 K HA 0.467 4.787 4.320 -0.000 0.000 0.263 179 K C -0.331 176.201 176.600 -0.113 0.000 1.000 179 K CA -0.212 56.051 56.287 -0.039 0.000 0.891 179 K CB 0.788 33.367 32.500 0.131 0.000 1.117 179 K HN 0.401 nan 8.250 nan 0.000 0.443 180 L N 3.880 124.881 121.223 -0.369 0.000 2.307 180 L HA 0.610 4.950 4.340 -0.000 0.000 0.284 180 L C -0.790 175.618 176.870 -0.771 0.000 1.023 180 L CA -0.864 53.737 54.840 -0.399 0.000 0.810 180 L CB 0.727 42.678 42.059 -0.180 0.000 1.231 180 L HN 0.396 nan 8.230 nan 0.000 0.423 181 F N 2.311 122.042 119.950 -0.365 0.000 2.536 181 F HA 0.512 5.039 4.527 -0.000 0.000 0.322 181 F C -0.582 174.991 175.800 -0.379 0.000 1.144 181 F CA -0.434 57.422 58.000 -0.240 0.000 0.924 181 F CB 1.570 40.485 39.000 -0.142 0.000 1.181 181 F HN 0.128 nan 8.300 nan 0.000 0.438 182 F N 4.397 124.350 119.950 0.006 0.000 2.426 182 F HA 0.622 5.149 4.527 -0.000 0.000 0.348 182 F C -0.486 175.326 175.800 0.020 0.000 1.124 182 F CA -1.047 56.956 58.000 0.005 0.000 1.008 182 F CB 1.169 40.136 39.000 -0.055 0.000 1.139 182 F HN 0.117 nan 8.300 nan 0.000 0.452 183 I N 2.956 123.623 120.570 0.161 0.000 2.382 183 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 183 I C -0.464 175.712 176.117 0.100 0.000 1.007 183 I CA -0.705 60.666 61.300 0.120 0.000 1.142 183 I CB 1.582 39.633 38.000 0.087 0.000 1.289 183 I HN 0.406 nan 8.210 nan 0.000 0.453 184 Q N 6.237 126.090 119.800 0.089 0.000 2.465 184 Q HA 0.843 5.183 4.340 -0.000 0.000 0.237 184 Q C -1.190 174.848 176.000 0.062 0.000 1.051 184 Q CA -0.306 55.538 55.803 0.069 0.000 0.874 184 Q CB 1.058 29.828 28.738 0.054 0.000 1.207 184 Q HN 0.785 nan 8.270 nan 0.000 0.508 185 A N 2.298 125.156 122.820 0.064 0.000 2.590 185 A HA 0.537 4.857 4.320 -0.000 0.000 0.294 185 A C -0.805 176.821 177.584 0.070 0.000 1.046 185 A CA -0.771 51.309 52.037 0.073 0.000 0.684 185 A CB 0.465 19.526 19.000 0.101 0.000 1.279 185 A HN 0.679 nan 8.150 nan 0.000 0.415 186 C N 0.277 119.624 119.300 0.079 0.000 2.700 186 C HA 0.489 4.949 4.460 -0.000 0.000 0.397 186 C C 1.499 176.528 174.990 0.065 0.000 1.301 186 C CA -0.057 59.001 59.018 0.066 0.000 2.219 186 C CB -0.084 27.695 27.740 0.065 0.000 2.699 186 C HN 0.826 nan 8.230 nan 0.000 0.669 187 R N 0.845 121.374 120.500 0.047 0.000 2.616 187 R HA 0.434 4.774 4.340 -0.000 0.000 0.427 187 R C 0.360 176.678 176.300 0.030 0.000 1.030 187 R CA 0.319 56.442 56.100 0.039 0.000 1.133 187 R CB 0.612 30.930 30.300 0.029 0.000 1.444 187 R HN 1.018 nan 8.270 nan 0.000 0.578 188 G N 0.101 108.920 108.800 0.032 0.000 2.352 188 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.283 188 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.283 188 G C -0.179 174.732 174.900 0.018 0.000 1.308 188 G CA -0.126 44.988 45.100 0.023 0.000 0.892 188 G HN -0.022 nan 8.290 nan 0.000 0.504 189 T N -1.912 112.649 114.554 0.011 0.000 3.252 189 T HA 0.493 4.843 4.350 -0.000 0.000 0.286 189 T C 0.164 174.867 174.700 0.006 0.000 1.013 189 T CA 0.180 62.284 62.100 0.007 0.000 0.914 189 T CB 0.328 69.196 68.868 0.001 0.000 1.131 189 T HN 0.472 nan 8.240 nan 0.000 0.529 190 E N 1.222 121.426 120.200 0.008 0.000 2.331 190 E HA 0.505 4.855 4.350 -0.000 0.000 0.272 190 E C -0.744 175.861 176.600 0.007 0.000 1.036 190 E CA -0.484 55.920 56.400 0.007 0.000 0.864 190 E CB 1.176 30.880 29.700 0.007 0.000 1.035 190 E HN 0.412 nan 8.360 nan 0.000 0.408 191 L N 2.341 123.568 121.223 0.006 0.000 2.317 191 L HA 0.267 4.606 4.340 -0.000 0.000 0.281 191 L C -0.079 176.795 176.870 0.007 0.000 1.024 191 L CA -0.608 54.236 54.840 0.006 0.000 0.810 191 L CB 1.398 43.460 42.059 0.005 0.000 1.240 191 L HN 0.434 nan 8.230 nan 0.000 0.427 192 D N 2.004 122.409 120.400 0.008 0.000 2.456 192 D HA 0.101 4.741 4.640 -0.000 0.000 0.219 192 D C 0.135 176.439 176.300 0.007 0.000 1.126 192 D CA -0.167 53.838 54.000 0.008 0.000 0.890 192 D CB 1.145 41.951 40.800 0.010 0.000 1.025 192 D HN 0.536 nan 8.370 nan 0.000 0.511 193 D N 1.917 122.321 120.400 0.006 0.000 2.350 193 D HA 0.106 4.746 4.640 -0.000 0.000 0.216 193 D C 1.304 177.607 176.300 0.005 0.000 0.968 193 D CA 0.879 54.883 54.000 0.005 0.000 0.894 193 D CB 0.122 40.925 40.800 0.004 0.000 0.909 193 D HN 0.665 nan 8.370 nan 0.000 0.520 194 G N 0.044 108.847 108.800 0.006 0.000 2.782 194 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.228 194 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.228 194 G C -0.714 174.189 174.900 0.005 0.000 1.372 194 G CA -0.326 44.778 45.100 0.006 0.000 0.862 194 G HN 0.310 nan 8.290 nan 0.000 0.547 195 I N -1.320 119.253 120.570 0.005 0.000 2.947 195 I HA 0.525 4.695 4.170 -0.000 0.000 0.301 195 I C -0.180 175.940 176.117 0.005 0.000 1.453 195 I CA -0.611 60.692 61.300 0.005 0.000 0.984 195 I CB 1.805 39.807 38.000 0.004 0.000 1.333 195 I HN 0.910 nan 8.210 nan 0.000 0.475 196 Q N 0.000 119.802 119.800 0.004 0.000 2.315 196 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 196 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 196 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481