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 1d7x_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPD 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.799 175.800 -0.002 0.000 0.967 83 F CA 0.000 58.026 58.000 0.044 0.000 1.383 83 F CB 0.000 39.022 39.000 0.037 0.000 1.145 84 R N 2.046 122.713 120.500 0.279 0.000 2.483 84 R HA 0.640 4.978 4.340 -0.002 0.000 0.303 84 R C -1.026 175.341 176.300 0.112 0.000 0.987 84 R CA -0.312 55.803 56.100 0.025 0.000 0.881 84 R CB 1.716 31.977 30.300 -0.065 0.000 1.177 84 R HN 1.059 nan 8.270 nan 0.000 0.451 85 T N -1.321 113.210 114.554 -0.038 0.000 2.907 85 T HA 0.736 5.085 4.350 -0.002 0.000 0.290 85 T C -0.360 174.111 174.700 -0.382 0.000 1.066 85 T CA -0.654 61.517 62.100 0.118 0.000 1.012 85 T CB 1.678 70.645 68.868 0.165 0.000 1.184 85 T HN 0.361 nan 8.240 nan 0.000 0.522 86 F N 1.086 121.163 119.950 0.213 0.000 2.959 86 F HA 0.367 4.893 4.527 -0.001 0.000 0.379 86 F C -2.182 173.637 175.800 0.031 0.000 1.215 86 F CA -2.166 55.830 58.000 -0.007 0.000 1.190 86 F CB 2.373 41.230 39.000 -0.239 0.000 1.574 86 F HN 0.417 nan 8.300 nan 0.000 0.575 87 P HA -0.052 nan 4.420 nan 0.000 0.250 87 P C 1.441 178.785 177.300 0.074 0.000 1.239 87 P CA 0.706 63.864 63.100 0.097 0.000 0.756 87 P CB 0.098 31.833 31.700 0.060 0.000 1.013 88 G N 1.355 110.206 108.800 0.085 0.000 2.454 88 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.214 88 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.214 88 G C 0.547 175.468 174.900 0.035 0.000 1.217 88 G CA 0.094 45.214 45.100 0.034 0.000 0.799 88 G HN 0.388 nan 8.290 nan 0.000 0.538 89 I N 1.611 122.221 120.570 0.068 0.000 2.828 89 I HA 0.269 4.438 4.170 -0.002 0.000 0.292 89 I C -2.501 173.639 176.117 0.039 0.000 1.206 89 I CA -1.727 59.614 61.300 0.069 0.000 1.420 89 I CB -0.018 38.088 38.000 0.177 0.000 1.368 89 I HN -0.086 nan 8.210 nan 0.000 0.556 90 P HA 0.160 nan 4.420 nan 0.000 0.269 90 P C -1.008 176.221 177.300 -0.118 0.000 1.209 90 P CA -0.299 62.766 63.100 -0.057 0.000 0.776 90 P CB 0.495 32.151 31.700 -0.073 0.000 0.876 91 K N 1.129 121.472 120.400 -0.096 0.000 2.267 91 K HA 0.437 4.756 4.320 -0.002 0.000 0.236 91 K C -0.764 175.817 176.600 -0.031 0.000 1.030 91 K CA -0.965 55.263 56.287 -0.099 0.000 0.930 91 K CB 0.545 32.980 32.500 -0.110 0.000 1.182 91 K HN 0.250 nan 8.250 nan 0.000 0.474 92 W N 0.999 122.434 121.300 0.225 0.000 2.210 92 W HA 0.171 4.829 4.660 -0.002 0.000 0.330 92 W C 1.442 178.044 176.519 0.138 0.000 1.334 92 W CA -0.235 57.191 57.345 0.135 0.000 1.227 92 W CB 0.559 30.047 29.460 0.047 0.000 1.178 92 W HN 0.614 nan 8.180 nan 0.000 0.560 93 R N 2.219 122.916 120.500 0.329 0.000 2.310 93 R HA -0.004 4.335 4.340 -0.002 0.000 0.202 93 R C 0.140 176.543 176.300 0.171 0.000 0.933 93 R CA 0.493 56.715 56.100 0.203 0.000 1.054 93 R CB -0.067 30.316 30.300 0.138 0.000 0.985 93 R HN 0.502 nan 8.270 nan 0.000 0.489 94 K N -1.701 118.806 120.400 0.179 0.000 2.400 94 K HA 0.241 4.560 4.320 -0.002 0.000 0.246 94 K C 0.210 176.800 176.600 -0.016 0.000 0.995 94 K CA -0.540 55.790 56.287 0.071 0.000 0.840 94 K CB 1.665 34.189 32.500 0.040 0.000 1.293 94 K HN -0.149 nan 8.250 nan 0.000 0.445 95 T N -3.411 111.108 114.554 -0.058 0.000 3.051 95 T HA -0.009 4.340 4.350 -0.002 0.000 0.255 95 T C 0.475 175.024 174.700 -0.251 0.000 1.085 95 T CA 0.360 62.367 62.100 -0.154 0.000 1.109 95 T CB -0.273 68.550 68.868 -0.076 0.000 0.921 95 T HN 0.637 nan 8.240 nan 0.000 0.488 96 H N 0.970 119.886 119.070 -0.256 0.000 2.556 96 H HA 0.568 5.123 4.556 -0.002 0.000 0.310 96 H C -1.008 174.125 175.328 -0.325 0.000 1.057 96 H CA -0.652 55.223 56.048 -0.288 0.000 1.264 96 H CB 0.551 30.213 29.762 -0.166 0.000 1.404 96 H HN 0.235 nan 8.280 nan 0.000 0.462 97 L N 3.928 124.624 121.223 -0.878 0.000 2.334 97 L HA 0.339 4.678 4.340 -0.002 0.000 0.273 97 L C 0.533 177.166 176.870 -0.395 0.000 1.013 97 L CA -0.939 53.513 54.840 -0.647 0.000 0.816 97 L CB 2.111 43.749 42.059 -0.702 0.000 1.278 97 L HN 0.608 nan 8.230 nan 0.000 0.431 98 T N -1.465 112.962 114.554 -0.212 0.000 2.895 98 T HA 0.649 4.997 4.350 -0.002 0.000 0.283 98 T C -0.794 173.945 174.700 0.064 0.000 1.014 98 T CA -0.628 61.442 62.100 -0.051 0.000 1.037 98 T CB 1.522 70.351 68.868 -0.065 0.000 1.006 98 T HN 0.518 nan 8.240 nan 0.000 0.468 99 Y N -0.234 120.009 120.300 -0.094 0.000 2.553 99 Y HA 0.812 5.361 4.550 -0.001 0.000 0.347 99 Y C -0.681 175.135 175.900 -0.141 0.000 1.019 99 Y CA -1.512 56.522 58.100 -0.110 0.000 1.032 99 Y CB 1.895 40.271 38.460 -0.140 0.000 1.284 99 Y HN 0.959 nan 8.280 nan 0.000 0.466 100 R N 4.277 124.710 120.500 -0.111 0.000 2.533 100 R HA 0.539 4.878 4.340 -0.002 0.000 0.288 100 R C -2.041 174.196 176.300 -0.105 0.000 1.039 100 R CA -0.691 55.272 56.100 -0.229 0.000 0.909 100 R CB 1.393 31.596 30.300 -0.163 0.000 1.195 100 R HN 0.979 nan 8.270 nan 0.000 0.438 101 I N 5.940 126.425 120.570 -0.141 0.000 2.294 101 I HA 0.072 4.241 4.170 -0.002 0.000 0.295 101 I C 1.264 177.301 176.117 -0.134 0.000 1.098 101 I CA -0.364 60.841 61.300 -0.157 0.000 1.277 101 I CB 1.525 39.399 38.000 -0.209 0.000 1.434 101 I HN 0.531 nan 8.210 nan 0.000 0.498 102 V N 5.225 125.085 119.914 -0.089 0.000 2.626 102 V HA -0.143 3.976 4.120 -0.002 0.000 0.252 102 V C 0.549 176.652 176.094 0.014 0.000 1.067 102 V CA 1.311 63.602 62.300 -0.015 0.000 1.081 102 V CB -1.315 30.515 31.823 0.013 0.000 0.686 102 V HN 1.014 nan 8.190 nan 0.000 0.468 103 N N -2.184 116.485 118.700 -0.051 0.000 3.046 103 N HA 0.337 5.075 4.740 -0.002 0.000 0.243 103 N C -1.598 173.868 175.510 -0.073 0.000 1.452 103 N CA -0.915 52.170 53.050 0.057 0.000 0.882 103 N CB 1.090 39.653 38.487 0.126 0.000 1.425 103 N HN -0.010 nan 8.380 nan 0.000 0.517 104 Y N -1.034 119.330 120.300 0.107 0.000 2.462 104 Y HA 0.560 5.109 4.550 -0.002 0.000 0.346 104 Y C 0.643 176.359 175.900 -0.307 0.000 0.976 104 Y CA -0.789 57.285 58.100 -0.043 0.000 1.044 104 Y CB 2.361 40.802 38.460 -0.033 0.000 1.230 104 Y HN 0.656 nan 8.280 nan 0.000 0.455 105 T N 3.330 117.460 114.554 -0.706 0.000 2.907 105 T HA 0.181 4.530 4.350 -0.002 0.000 0.298 105 T C -1.858 172.701 174.700 -0.234 0.000 1.017 105 T CA -1.560 60.133 62.100 -0.679 0.000 1.118 105 T CB 0.763 68.999 68.868 -1.053 0.000 0.948 105 T HN 0.438 nan 8.240 nan 0.000 0.531 106 P HA 0.080 nan 4.420 nan 0.000 0.229 106 P C 0.717 177.989 177.300 -0.046 0.000 1.160 106 P CA 0.364 63.430 63.100 -0.057 0.000 0.777 106 P CB 0.181 31.861 31.700 -0.032 0.000 0.814 107 D N -0.749 119.621 120.400 -0.050 0.000 2.218 107 D HA -0.042 4.597 4.640 -0.002 0.000 0.204 107 D C 0.837 177.139 176.300 0.003 0.000 0.976 107 D CA 1.082 55.075 54.000 -0.011 0.000 0.853 107 D CB -0.010 40.811 40.800 0.036 0.000 0.939 107 D HN 0.228 nan 8.370 nan 0.000 0.481 108 L N -0.535 120.683 121.223 -0.008 0.000 2.327 108 L HA 0.415 4.754 4.340 -0.002 0.000 0.258 108 L C -2.452 174.422 176.870 0.005 0.000 1.024 108 L CA -2.211 52.639 54.840 0.016 0.000 0.825 108 L CB 2.359 44.451 42.059 0.054 0.000 1.386 108 L HN -0.342 nan 8.230 nan 0.000 0.417 109 P HA 0.184 nan 4.420 nan 0.000 0.275 109 P C -0.126 177.173 177.300 -0.003 0.000 1.227 109 P CA -0.420 62.672 63.100 -0.012 0.000 0.781 109 P CB 0.657 32.353 31.700 -0.007 0.000 0.906 110 K N 1.997 122.350 120.400 -0.078 0.000 2.113 110 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 110 K C 1.418 178.024 176.600 0.011 0.000 1.047 110 K CA 1.895 58.094 56.287 -0.147 0.000 0.928 110 K CB -0.401 31.750 32.500 -0.581 0.000 0.716 110 K HN 0.670 nan 8.250 nan 0.000 0.446 111 D N 1.002 121.397 120.400 -0.007 0.000 2.182 111 D HA -0.176 4.463 4.640 -0.002 0.000 0.201 111 D C 1.748 178.085 176.300 0.062 0.000 0.986 111 D CA 1.412 55.430 54.000 0.030 0.000 0.847 111 D CB -0.010 40.795 40.800 0.009 0.000 0.942 111 D HN 0.168 nan 8.370 nan 0.000 0.467 112 A N 0.880 123.737 122.820 0.063 0.000 1.968 112 A HA 0.034 4.352 4.320 -0.002 0.000 0.217 112 A C 2.650 180.291 177.584 0.096 0.000 1.169 112 A CA 0.883 52.961 52.037 0.069 0.000 0.638 112 A CB -0.562 18.476 19.000 0.063 0.000 0.812 112 A HN 0.198 nan 8.150 nan 0.000 0.446 113 V N 0.641 120.640 119.914 0.142 0.000 2.307 113 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 113 V C 2.186 178.353 176.094 0.122 0.000 1.045 113 V CA 2.376 64.765 62.300 0.148 0.000 1.024 113 V CB -0.817 31.172 31.823 0.277 0.000 0.651 113 V HN 0.480 nan 8.190 nan 0.000 0.449 114 D N 0.041 120.558 120.400 0.195 0.000 2.104 114 D HA -0.133 4.506 4.640 -0.002 0.000 0.194 114 D C 2.461 178.821 176.300 0.100 0.000 0.994 114 D CA 1.770 55.872 54.000 0.170 0.000 0.830 114 D CB -0.316 40.600 40.800 0.193 0.000 0.959 114 D HN 0.350 nan 8.370 nan 0.000 0.452 115 S N 0.147 115.892 115.700 0.074 0.000 2.356 115 S HA -0.128 4.341 4.470 -0.002 0.000 0.223 115 S C 2.106 176.719 174.600 0.022 0.000 1.032 115 S CA 1.110 59.331 58.200 0.034 0.000 1.005 115 S CB -0.375 62.834 63.200 0.014 0.000 0.867 115 S HN 0.372 nan 8.310 nan 0.000 0.449 116 A N 1.238 124.088 122.820 0.049 0.000 1.883 116 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 116 A C 2.354 179.998 177.584 0.100 0.000 1.186 116 A CA 1.796 53.899 52.037 0.111 0.000 0.624 116 A CB -1.026 18.042 19.000 0.113 0.000 0.822 116 A HN 0.346 nan 8.150 nan 0.000 0.444 117 V N -0.142 119.766 119.914 -0.010 0.000 2.295 117 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 117 V C 2.426 178.432 176.094 -0.146 0.000 1.049 117 V CA 2.299 64.536 62.300 -0.105 0.000 1.024 117 V CB -0.901 30.848 31.823 -0.124 0.000 0.648 117 V HN 0.639 nan 8.190 nan 0.000 0.447 118 E N -0.014 120.140 120.200 -0.077 0.000 2.058 118 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 118 E C 2.341 178.910 176.600 -0.052 0.000 0.997 118 E CA 1.482 57.834 56.400 -0.081 0.000 0.801 118 E CB -0.170 29.538 29.700 0.014 0.000 0.746 118 E HN 0.547 nan 8.360 nan 0.000 0.450 119 K N 0.163 120.565 120.400 0.003 0.000 2.097 119 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 119 K C 2.150 178.901 176.600 0.252 0.000 1.049 119 K CA 1.008 57.315 56.287 0.033 0.000 0.933 119 K CB -0.098 32.269 32.500 -0.220 0.000 0.717 119 K HN 0.055 nan 8.250 nan 0.000 0.442 120 A N 1.265 124.244 122.820 0.266 0.000 1.930 120 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 120 A C 2.088 179.685 177.584 0.023 0.000 1.175 120 A CA 1.179 53.292 52.037 0.127 0.000 0.627 120 A CB -0.522 18.488 19.000 0.017 0.000 0.815 120 A HN 0.144 nan 8.150 nan 0.000 0.443 121 L N -0.645 120.493 121.223 -0.141 0.000 2.056 121 L HA -0.162 4.176 4.340 -0.002 0.000 0.207 121 L C 2.520 179.369 176.870 -0.035 0.000 1.078 121 L CA 1.436 56.077 54.840 -0.332 0.000 0.749 121 L CB -0.397 41.179 42.059 -0.805 0.000 0.901 121 L HN 0.312 nan 8.230 nan 0.000 0.433 122 K N 0.035 120.439 120.400 0.006 0.000 2.097 122 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 122 K C 2.089 178.728 176.600 0.065 0.000 1.049 122 K CA 1.682 58.013 56.287 0.074 0.000 0.933 122 K CB -0.428 32.102 32.500 0.050 0.000 0.717 122 K HN 0.347 nan 8.250 nan 0.000 0.442 123 V N -1.586 118.332 119.914 0.006 0.000 2.453 123 V HA -0.230 3.889 4.120 -0.002 0.000 0.252 123 V C 1.593 177.544 176.094 -0.238 0.000 1.068 123 V CA 1.544 63.758 62.300 -0.143 0.000 1.070 123 V CB -0.948 30.709 31.823 -0.276 0.000 0.664 123 V HN 0.349 nan 8.190 nan 0.000 0.461 124 W N 0.683 122.049 121.300 0.111 0.000 2.539 124 W HA 0.202 4.860 4.660 -0.004 0.000 0.281 124 W C 2.639 179.240 176.519 0.136 0.000 1.220 124 W CA 0.558 57.975 57.345 0.120 0.000 1.332 124 W CB -0.142 29.395 29.460 0.128 0.000 1.095 124 W HN 0.193 nan 8.180 nan 0.000 0.571 125 E N 1.035 121.462 120.200 0.379 0.000 2.118 125 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 125 E C 1.609 178.297 176.600 0.147 0.000 0.992 125 E CA 1.462 58.009 56.400 0.245 0.000 0.804 125 E CB -0.403 29.441 29.700 0.239 0.000 0.741 125 E HN 0.451 nan 8.360 nan 0.000 0.458 126 E N 0.432 120.706 120.200 0.124 0.000 2.160 126 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 126 E C 1.677 178.317 176.600 0.068 0.000 0.991 126 E CA 1.591 58.036 56.400 0.074 0.000 0.810 126 E CB 0.092 29.817 29.700 0.041 0.000 0.742 126 E HN 0.267 nan 8.360 nan 0.000 0.466 127 V N -1.915 118.057 119.914 0.097 0.000 3.085 127 V HA 0.276 4.395 4.120 -0.002 0.000 0.345 127 V C -0.016 176.152 176.094 0.122 0.000 1.397 127 V CA 0.084 62.440 62.300 0.092 0.000 1.165 127 V CB 0.082 31.953 31.823 0.080 0.000 1.153 127 V HN 0.126 nan 8.190 nan 0.000 0.495 128 T N -3.394 111.232 114.554 0.120 0.000 2.731 128 T HA 0.584 4.933 4.350 -0.002 0.000 0.300 128 T C -3.029 171.705 174.700 0.056 0.000 1.283 128 T CA -0.663 61.505 62.100 0.114 0.000 1.005 128 T CB 1.775 70.730 68.868 0.144 0.000 1.420 128 T HN -0.012 nan 8.240 nan 0.000 0.503 129 P HA 0.351 nan 4.420 nan 0.000 0.259 129 P C -0.091 177.155 177.300 -0.090 0.000 1.530 129 P CA -0.328 62.768 63.100 -0.008 0.000 1.022 129 P CB -0.075 31.633 31.700 0.013 0.000 1.514 130 L N 0.921 122.043 121.223 -0.169 0.000 2.380 130 L HA 0.282 4.621 4.340 -0.002 0.000 0.273 130 L C 1.034 177.653 176.870 -0.418 0.000 1.138 130 L CA 0.320 54.917 54.840 -0.405 0.000 0.832 130 L CB 0.499 42.216 42.059 -0.571 0.000 1.124 130 L HN 0.037 nan 8.230 nan 0.000 0.454 131 T N -0.885 113.349 114.554 -0.533 0.000 2.916 131 T HA 0.738 5.087 4.350 -0.002 0.000 0.292 131 T C -0.721 173.553 174.700 -0.710 0.000 1.055 131 T CA -0.715 61.201 62.100 -0.307 0.000 1.009 131 T CB 1.782 70.699 68.868 0.083 0.000 1.118 131 T HN 0.194 nan 8.240 nan 0.000 0.497 132 F N 0.685 120.575 119.950 -0.101 0.000 2.588 132 F HA 0.710 5.235 4.527 -0.002 0.000 0.310 132 F C 0.321 176.169 175.800 0.080 0.000 1.082 132 F CA -0.721 57.166 58.000 -0.188 0.000 0.929 132 F CB 2.713 41.655 39.000 -0.097 0.000 1.254 132 F HN 0.941 nan 8.300 nan 0.000 0.455 133 S N 1.604 117.456 115.700 0.255 0.000 2.549 133 S HA 0.692 5.161 4.470 -0.002 0.000 0.280 133 S C -1.168 173.414 174.600 -0.030 0.000 1.109 133 S CA -1.069 57.283 58.200 0.252 0.000 0.905 133 S CB 2.372 65.764 63.200 0.321 0.000 1.081 133 S HN 0.775 nan 8.310 nan 0.000 0.477 134 R N 1.161 121.477 120.500 -0.307 0.000 2.486 134 R HA 0.734 5.073 4.340 -0.002 0.000 0.286 134 R C -1.156 174.820 176.300 -0.541 0.000 0.999 134 R CA -0.670 54.916 56.100 -0.857 0.000 0.993 134 R CB 0.618 30.383 30.300 -0.893 0.000 1.084 134 R HN 0.780 nan 8.270 nan 0.000 0.487 135 L N 2.982 123.823 121.223 -0.636 0.000 2.333 135 L HA 0.403 4.742 4.340 -0.002 0.000 0.263 135 L C -0.696 175.803 176.870 -0.619 0.000 1.014 135 L CA -0.710 53.893 54.840 -0.394 0.000 0.820 135 L CB 1.981 43.924 42.059 -0.192 0.000 1.352 135 L HN 0.781 nan 8.230 nan 0.000 0.421 136 Y N -0.766 119.500 120.300 -0.056 0.000 2.527 136 Y HA 0.216 4.765 4.550 -0.002 0.000 0.247 136 Y C 0.169 176.064 175.900 -0.007 0.000 1.138 136 Y CA -0.521 57.564 58.100 -0.026 0.000 1.228 136 Y CB 0.809 39.262 38.460 -0.013 0.000 1.252 136 Y HN 0.531 nan 8.280 nan 0.000 0.531 137 E N -1.326 118.925 120.200 0.086 0.000 2.423 137 E HA 0.582 4.930 4.350 -0.002 0.000 0.280 137 E C 0.008 176.625 176.600 0.029 0.000 1.030 137 E CA -0.860 55.578 56.400 0.063 0.000 0.812 137 E CB 1.845 31.589 29.700 0.074 0.000 1.313 137 E HN 0.093 nan 8.360 nan 0.000 0.456 138 G N 1.072 109.888 108.800 0.026 0.000 2.796 138 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.226 138 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.226 138 G C -0.955 173.952 174.900 0.011 0.000 1.381 138 G CA -0.327 44.784 45.100 0.019 0.000 0.867 138 G HN 0.542 nan 8.290 nan 0.000 0.552 139 E N 0.483 120.692 120.200 0.015 0.000 2.081 139 E HA 0.574 4.922 4.350 -0.002 0.000 0.281 139 E C 0.793 177.400 176.600 0.011 0.000 0.986 139 E CA 0.333 56.744 56.400 0.019 0.000 0.796 139 E CB 1.041 30.759 29.700 0.030 0.000 1.085 139 E HN 1.056 nan 8.360 nan 0.000 0.398 140 A N 3.188 126.007 122.820 -0.002 0.000 2.304 140 A HA 0.171 4.489 4.320 -0.002 0.000 0.271 140 A C 0.914 178.506 177.584 0.014 0.000 1.091 140 A CA -0.503 51.523 52.037 -0.017 0.000 0.812 140 A CB 0.493 19.463 19.000 -0.050 0.000 1.056 140 A HN 0.460 nan 8.150 nan 0.000 0.489 141 D N 0.372 120.757 120.400 -0.025 0.000 2.116 141 D HA -0.134 4.505 4.640 -0.002 0.000 0.193 141 D C 0.343 176.698 176.300 0.092 0.000 0.998 141 D CA 1.780 55.769 54.000 -0.019 0.000 0.836 141 D CB -0.116 40.454 40.800 -0.384 0.000 0.951 141 D HN 0.538 nan 8.370 nan 0.000 0.449 142 I N 1.948 122.548 120.570 0.049 0.000 2.347 142 I HA 0.087 4.256 4.170 -0.002 0.000 0.283 142 I C -0.037 176.142 176.117 0.103 0.000 1.058 142 I CA -0.335 61.031 61.300 0.110 0.000 1.202 142 I CB 0.793 38.840 38.000 0.078 0.000 1.386 142 I HN -0.254 nan 8.210 nan 0.000 0.475 143 M N 6.877 126.541 119.600 0.107 0.000 2.120 143 M HA 0.427 4.906 4.480 -0.002 0.000 0.354 143 M C -0.295 176.080 176.300 0.126 0.000 1.287 143 M CA -0.107 55.250 55.300 0.095 0.000 1.103 143 M CB 1.046 33.706 32.600 0.100 0.000 1.623 143 M HN 0.394 nan 8.290 nan 0.000 0.471 144 I N 3.172 123.788 120.570 0.078 0.000 2.354 144 I HA 0.381 4.550 4.170 -0.002 0.000 0.292 144 I C 0.127 176.226 176.117 -0.029 0.000 0.989 144 I CA -0.193 61.138 61.300 0.052 0.000 1.188 144 I CB 1.526 39.502 38.000 -0.041 0.000 1.342 144 I HN 0.769 nan 8.210 nan 0.000 0.457 145 S N 5.158 120.863 115.700 0.008 0.000 2.570 145 S HA 0.659 5.128 4.470 -0.002 0.000 0.270 145 S C -1.058 173.416 174.600 -0.210 0.000 1.149 145 S CA -0.850 57.300 58.200 -0.083 0.000 0.837 145 S CB 1.594 64.808 63.200 0.022 0.000 1.124 145 S HN 0.266 nan 8.310 nan 0.000 0.465 146 F N 0.862 120.805 119.950 -0.012 0.000 2.450 146 F HA 0.869 5.395 4.527 -0.002 0.000 0.332 146 F C 0.721 176.525 175.800 0.006 0.000 1.093 146 F CA 0.059 58.060 58.000 0.003 0.000 1.003 146 F CB 2.024 40.993 39.000 -0.051 0.000 1.151 146 F HN 1.098 nan 8.300 nan 0.000 0.474 147 A N 1.529 124.465 122.820 0.193 0.000 2.602 147 A HA 0.910 5.228 4.320 -0.002 0.000 0.290 147 A C -1.881 175.820 177.584 0.195 0.000 1.114 147 A CA -0.750 51.333 52.037 0.078 0.000 0.683 147 A CB 1.566 20.372 19.000 -0.325 0.000 1.281 147 A HN 0.479 nan 8.150 nan 0.000 0.416 148 V N 1.657 121.689 119.914 0.197 0.000 2.841 148 V HA 0.596 4.715 4.120 -0.002 0.000 0.310 148 V C 0.550 176.818 176.094 0.291 0.000 1.090 148 V CA -0.933 61.513 62.300 0.243 0.000 0.930 148 V CB 1.599 33.517 31.823 0.160 0.000 1.014 148 V HN 1.105 nan 8.190 nan 0.000 0.425 149 R N 1.277 121.970 120.500 0.322 0.000 3.682 149 R HA -0.207 4.132 4.340 -0.002 0.000 0.519 149 R C 0.324 176.805 176.300 0.302 0.000 0.241 149 R CA 1.260 57.522 56.100 0.271 0.000 1.619 149 R CB -0.933 29.467 30.300 0.167 0.000 0.923 149 R HN 0.811 nan 8.270 nan 0.000 0.598 150 E N 3.395 123.697 120.200 0.169 0.000 2.316 150 E HA 0.077 4.426 4.350 -0.002 0.000 0.275 150 E C 0.639 177.317 176.600 0.131 0.000 1.029 150 E CA 0.329 56.771 56.400 0.070 0.000 0.871 150 E CB 0.296 29.998 29.700 0.004 0.000 1.022 150 E HN 0.630 nan 8.360 nan 0.000 0.418 151 H N 1.013 120.060 119.070 -0.038 0.000 3.064 151 H HA 0.268 4.823 4.556 -0.002 0.000 0.232 151 H C 0.731 176.003 175.328 -0.094 0.000 1.308 151 H CA 0.089 56.105 56.048 -0.053 0.000 1.010 151 H CB -0.053 29.677 29.762 -0.054 0.000 2.408 151 H HN 0.705 nan 8.280 nan 0.000 0.599 152 G N 1.533 110.199 108.800 -0.224 0.000 2.157 152 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.239 152 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.239 152 G C -0.351 174.368 174.900 -0.302 0.000 0.982 152 G CA 0.369 45.340 45.100 -0.215 0.000 0.650 152 G HN 0.815 nan 8.290 nan 0.000 0.527 153 D N -1.496 118.655 120.400 -0.417 0.000 2.714 153 D HA 0.652 5.291 4.640 -0.002 0.000 0.278 153 D C 0.406 176.463 176.300 -0.405 0.000 1.102 153 D CA -1.471 52.332 54.000 -0.328 0.000 1.108 153 D CB -0.138 40.668 40.800 0.010 0.000 1.444 153 D HN -0.093 nan 8.370 nan 0.000 0.568 154 F N -1.392 118.470 119.950 -0.146 0.000 2.773 154 F HA 0.229 4.755 4.527 -0.002 0.000 0.304 154 F C -0.159 175.175 175.800 -0.778 0.000 1.129 154 F CA -0.095 57.656 58.000 -0.414 0.000 1.378 154 F CB -0.091 38.642 39.000 -0.444 0.000 1.095 154 F HN 0.144 nan 8.300 nan 0.000 0.565 155 Y N 1.122 121.438 120.300 0.025 0.000 2.787 155 Y HA 0.343 4.893 4.550 -0.001 0.000 0.352 155 Y C -2.415 173.493 175.900 0.012 0.000 1.027 155 Y CA -4.212 53.900 58.100 0.020 0.000 1.219 155 Y CB -0.391 38.031 38.460 -0.063 0.000 1.110 155 Y HN -0.151 nan 8.280 nan 0.000 0.614 156 P HA -0.035 nan 4.420 nan 0.000 0.266 156 P C -0.094 177.331 177.300 0.208 0.000 1.195 156 P CA 0.210 63.358 63.100 0.079 0.000 0.768 156 P CB 0.924 32.662 31.700 0.064 0.000 0.838 157 F N 1.959 122.110 119.950 0.335 0.000 2.435 157 F HA 0.069 4.594 4.527 -0.002 0.000 0.316 157 F C 1.582 177.468 175.800 0.143 0.000 1.220 157 F CA 0.204 58.327 58.000 0.206 0.000 1.241 157 F CB -0.028 39.039 39.000 0.112 0.000 1.234 157 F HN 0.326 nan 8.300 nan 0.000 0.569 158 D N -0.743 119.867 120.400 0.350 0.000 2.772 158 D HA 0.388 5.026 4.640 -0.002 0.000 0.272 158 D C 0.690 177.061 176.300 0.119 0.000 1.314 158 D CA 0.132 54.248 54.000 0.193 0.000 0.835 158 D CB -0.113 40.784 40.800 0.163 0.000 1.080 158 D HN 0.752 nan 8.370 nan 0.000 0.482 159 G N 1.064 109.931 108.800 0.112 0.000 2.645 159 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.246 159 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.246 159 G C -2.523 172.381 174.900 0.005 0.000 1.322 159 G CA -0.856 44.276 45.100 0.054 0.000 0.898 159 G HN 0.317 nan 8.290 nan 0.000 0.573 160 P HA 0.409 nan 4.420 nan 0.000 0.264 160 P C 0.955 178.217 177.300 -0.063 0.000 1.193 160 P CA 2.086 65.150 63.100 -0.059 0.000 0.763 160 P CB 0.440 32.111 31.700 -0.049 0.000 0.810 161 G N 3.044 111.779 108.800 -0.109 0.000 2.698 161 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.233 161 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.233 161 G C 0.141 175.001 174.900 -0.066 0.000 1.352 161 G CA -0.042 44.999 45.100 -0.098 0.000 0.879 161 G HN 0.640 nan 8.290 nan 0.000 0.567 162 N N -2.301 116.373 118.700 -0.043 0.000 1.188 162 N HA -0.263 4.476 4.740 -0.002 0.000 0.128 162 N C 0.886 176.390 175.510 -0.010 0.000 0.759 162 N CA 1.610 54.654 53.050 -0.010 0.000 0.905 162 N CB -1.389 37.109 38.487 0.019 0.000 1.156 162 N HN 1.588 nan 8.380 nan 0.000 0.553 163 V N 2.767 122.707 119.914 0.043 0.000 2.475 163 V HA -0.072 4.047 4.120 -0.002 0.000 0.292 163 V C 1.741 177.805 176.094 -0.051 0.000 1.003 163 V CA 0.698 63.040 62.300 0.071 0.000 1.120 163 V CB -0.341 31.622 31.823 0.232 0.000 0.937 163 V HN 0.324 nan 8.190 nan 0.000 0.476 164 L N 4.268 125.448 121.223 -0.072 0.000 2.408 164 L HA 0.549 4.887 4.340 -0.002 0.000 0.215 164 L C 0.874 177.680 176.870 -0.106 0.000 1.081 164 L CA 0.930 55.715 54.840 -0.093 0.000 0.840 164 L CB -0.088 41.930 42.059 -0.069 0.000 1.002 164 L HN 0.770 nan 8.230 nan 0.000 0.468 165 A N -0.811 121.926 122.820 -0.138 0.000 2.567 165 A HA 0.582 4.900 4.320 -0.002 0.000 0.291 165 A C -1.503 176.094 177.584 0.021 0.000 1.048 165 A CA -0.633 51.245 52.037 -0.266 0.000 0.661 165 A CB 0.806 19.412 19.000 -0.656 0.000 1.288 165 A HN 0.318 nan 8.150 nan 0.000 0.424 166 H N -0.781 118.350 119.070 0.101 0.000 3.016 166 H HA 0.906 5.460 4.556 -0.002 0.000 0.362 166 H C -0.640 174.576 175.328 -0.188 0.000 1.233 166 H CA -0.720 55.311 56.048 -0.029 0.000 1.124 166 H CB 1.897 31.631 29.762 -0.047 0.000 1.850 166 H HN 1.626 nan 8.280 nan 0.000 0.549 167 A N 1.416 124.162 122.820 -0.124 0.000 2.594 167 A HA 0.573 4.892 4.320 -0.002 0.000 0.291 167 A C -2.150 175.192 177.584 -0.403 0.000 1.105 167 A CA -0.823 51.129 52.037 -0.142 0.000 0.694 167 A CB 1.564 20.573 19.000 0.014 0.000 1.291 167 A HN 0.606 nan 8.150 nan 0.000 0.410 168 Y N 0.542 120.738 120.300 -0.174 0.000 2.387 168 Y HA 0.590 5.140 4.550 -0.002 0.000 0.336 168 Y C 0.992 176.809 175.900 -0.138 0.000 1.067 168 Y CA -0.050 57.944 58.100 -0.178 0.000 1.114 168 Y CB 1.832 40.199 38.460 -0.155 0.000 1.208 168 Y HN 0.961 nan 8.280 nan 0.000 0.458 169 A N 3.868 126.667 122.820 -0.034 0.000 2.409 169 A HA 0.297 4.616 4.320 -0.002 0.000 0.246 169 A C -2.481 174.968 177.584 -0.225 0.000 1.099 169 A CA -1.238 50.721 52.037 -0.130 0.000 0.789 169 A CB -0.533 18.430 19.000 -0.062 0.000 1.053 169 A HN 0.498 nan 8.150 nan 0.000 0.503 170 P HA 0.370 nan 4.420 nan 0.000 0.266 170 P C 0.470 177.297 177.300 -0.787 0.000 1.193 170 P CA 1.631 64.048 63.100 -1.138 0.000 0.770 170 P CB 0.475 31.346 31.700 -1.382 0.000 0.836 171 G N 1.781 110.015 108.800 -0.944 0.000 2.369 171 G HA2 0.182 4.141 3.960 -0.002 0.000 0.293 171 G HA3 0.182 4.141 3.960 -0.002 0.000 0.293 171 G C -3.324 171.517 174.900 -0.098 0.000 1.301 171 G CA -0.825 44.062 45.100 -0.355 0.000 0.913 171 G HN 0.385 nan 8.290 nan 0.000 0.540 172 P HA 0.531 nan 4.420 nan 0.000 0.276 172 P C 1.119 178.444 177.300 0.042 0.000 1.252 172 P CA 1.486 64.629 63.100 0.072 0.000 0.802 172 P CB 1.232 32.959 31.700 0.045 0.000 1.035 173 G N 1.434 110.264 108.800 0.051 0.000 2.531 173 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.274 173 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.274 173 G C 0.886 175.777 174.900 -0.016 0.000 1.159 173 G CA 0.235 45.342 45.100 0.012 0.000 0.969 173 G HN 0.551 nan 8.290 nan 0.000 0.554 174 I N 2.189 122.698 120.570 -0.101 0.000 2.756 174 I HA 0.033 4.201 4.170 -0.002 0.000 0.262 174 I C 1.111 177.073 176.117 -0.260 0.000 1.225 174 I CA 0.553 61.704 61.300 -0.249 0.000 1.472 174 I CB -0.434 37.292 38.000 -0.456 0.000 1.094 174 I HN 0.451 nan 8.210 nan 0.000 0.454 175 N N 0.505 119.139 118.700 -0.110 0.000 2.492 175 N HA 0.234 4.972 4.740 -0.002 0.000 0.260 175 N C 0.930 176.496 175.510 0.093 0.000 1.215 175 N CA 1.094 54.130 53.050 -0.023 0.000 0.923 175 N CB 0.685 39.122 38.487 -0.084 0.000 1.092 175 N HN 0.321 nan 8.380 nan 0.000 0.448 176 G N 0.801 109.691 108.800 0.150 0.000 2.245 176 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 176 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 176 G C -0.367 174.681 174.900 0.247 0.000 0.985 176 G CA 0.090 45.404 45.100 0.356 0.000 0.625 176 G HN 0.595 nan 8.290 nan 0.000 0.536 177 D N 0.852 121.344 120.400 0.154 0.000 2.339 177 D HA 0.637 5.276 4.640 -0.002 0.000 0.245 177 D C 0.460 176.804 176.300 0.073 0.000 1.115 177 D CA 0.923 54.983 54.000 0.099 0.000 0.917 177 D CB 1.427 42.244 40.800 0.028 0.000 1.192 177 D HN 0.852 nan 8.370 nan 0.000 0.428 178 A N 1.844 124.709 122.820 0.076 0.000 2.343 178 A HA 0.503 4.822 4.320 -0.002 0.000 0.308 178 A C -1.073 176.608 177.584 0.162 0.000 1.092 178 A CA -0.646 51.417 52.037 0.044 0.000 0.751 178 A CB 0.601 19.675 19.000 0.124 0.000 1.203 178 A HN 0.664 nan 8.150 nan 0.000 0.452 179 H N 0.764 119.857 119.070 0.038 0.000 2.469 179 H HA 0.606 5.161 4.556 -0.002 0.000 0.342 179 H C -1.522 173.634 175.328 -0.286 0.000 1.115 179 H CA -0.528 55.551 56.048 0.051 0.000 1.204 179 H CB 1.847 31.719 29.762 0.183 0.000 1.492 179 H HN 0.566 nan 8.280 nan 0.000 0.499 180 F N 0.852 120.718 119.950 -0.141 0.000 2.482 180 F HA 0.111 4.637 4.527 -0.002 0.000 0.331 180 F C 0.235 175.853 175.800 -0.304 0.000 1.115 180 F CA -1.047 56.700 58.000 -0.423 0.000 0.955 180 F CB 1.380 39.729 39.000 -1.085 0.000 1.136 180 F HN 0.506 nan 8.300 nan 0.000 0.452 181 D N 2.542 122.700 120.400 -0.404 0.000 2.344 181 D HA 0.004 4.643 4.640 -0.002 0.000 0.253 181 D C 0.704 177.192 176.300 0.313 0.000 1.255 181 D CA 0.320 54.021 54.000 -0.498 0.000 0.894 181 D CB 0.560 40.834 40.800 -0.877 0.000 1.067 181 D HN 0.467 nan 8.370 nan 0.000 0.492 182 D N 2.287 122.902 120.400 0.358 0.000 2.378 182 D HA -0.108 4.531 4.640 -0.002 0.000 0.222 182 D C 0.540 176.934 176.300 0.155 0.000 0.980 182 D CA 0.362 54.621 54.000 0.431 0.000 0.907 182 D CB 0.354 41.337 40.800 0.305 0.000 0.899 182 D HN 0.454 nan 8.370 nan 0.000 0.527 183 D N 0.506 120.939 120.400 0.055 0.000 2.363 183 D HA -0.042 4.597 4.640 -0.002 0.000 0.226 183 D C 0.190 176.410 176.300 -0.134 0.000 1.020 183 D CA 0.541 54.527 54.000 -0.023 0.000 0.892 183 D CB 0.359 41.155 40.800 -0.007 0.000 0.900 183 D HN 0.217 nan 8.370 nan 0.000 0.531 184 E N 0.242 120.297 120.200 -0.242 0.000 2.248 184 E HA 0.209 4.558 4.350 -0.002 0.000 0.272 184 E C -0.135 176.046 176.600 -0.699 0.000 1.008 184 E CA -0.681 55.383 56.400 -0.561 0.000 0.856 184 E CB 1.045 30.137 29.700 -1.013 0.000 1.120 184 E HN -0.117 nan 8.360 nan 0.000 0.397 185 Q N 1.870 121.310 119.800 -0.601 0.000 2.441 185 Q HA 0.166 4.504 4.340 -0.002 0.000 0.234 185 Q C -1.423 174.266 176.000 -0.519 0.000 1.078 185 Q CA -0.226 55.322 55.803 -0.425 0.000 0.907 185 Q CB 0.072 28.671 28.738 -0.232 0.000 1.269 185 Q HN 0.356 nan 8.270 nan 0.000 0.502 186 W N 3.525 124.808 121.300 -0.027 0.000 2.368 186 W HA 0.277 4.936 4.660 -0.003 0.000 0.316 186 W C 0.454 176.973 176.519 0.000 0.000 1.375 186 W CA -0.221 57.126 57.345 0.002 0.000 1.261 186 W CB 0.653 30.137 29.460 0.041 0.000 1.298 186 W HN 0.546 nan 8.180 nan 0.000 0.539 187 T N -0.711 113.949 114.554 0.177 0.000 2.916 187 T HA 0.365 4.714 4.350 -0.002 0.000 0.292 187 T C 0.664 175.457 174.700 0.155 0.000 1.055 187 T CA -1.195 60.980 62.100 0.125 0.000 1.009 187 T CB 1.969 70.875 68.868 0.063 0.000 1.118 187 T HN 0.563 nan 8.240 nan 0.000 0.497 188 K N 0.035 120.503 120.400 0.114 0.000 2.365 188 K HA 0.120 4.438 4.320 -0.002 0.000 0.197 188 K C 0.067 176.728 176.600 0.101 0.000 1.042 188 K CA 0.413 56.764 56.287 0.108 0.000 0.987 188 K CB -0.170 32.373 32.500 0.070 0.000 0.779 188 K HN 0.716 nan 8.250 nan 0.000 0.484 189 D N 0.630 121.085 120.400 0.093 0.000 2.577 189 D HA -0.022 4.617 4.640 -0.002 0.000 0.248 189 D C 0.526 176.893 176.300 0.112 0.000 1.181 189 D CA -0.290 53.763 54.000 0.088 0.000 1.083 189 D CB -0.003 40.833 40.800 0.059 0.000 1.198 189 D HN -0.003 nan 8.370 nan 0.000 0.626 190 T N -3.918 110.695 114.554 0.097 0.000 3.223 190 T HA 0.149 4.497 4.350 -0.002 0.000 0.259 190 T C 1.148 175.901 174.700 0.089 0.000 1.015 190 T CA 0.367 62.538 62.100 0.117 0.000 0.908 190 T CB -1.020 67.906 68.868 0.098 0.000 1.054 190 T HN 0.492 nan 8.240 nan 0.000 0.567 191 T N -2.353 112.238 114.554 0.061 0.000 3.088 191 T HA 0.433 4.782 4.350 -0.002 0.000 0.259 191 T C 1.254 175.959 174.700 0.008 0.000 1.122 191 T CA 0.418 62.538 62.100 0.033 0.000 1.095 191 T CB 0.063 68.943 68.868 0.021 0.000 0.930 191 T HN 0.497 nan 8.240 nan 0.000 0.508 192 G N 0.666 109.466 108.800 0.000 0.000 3.377 192 G HA2 0.503 4.462 3.960 -0.002 0.000 0.182 192 G HA3 0.503 4.462 3.960 -0.002 0.000 0.182 192 G C -1.017 173.822 174.900 -0.100 0.000 1.166 192 G CA -0.485 44.568 45.100 -0.077 0.000 0.771 192 G HN 0.232 nan 8.290 nan 0.000 0.701 193 T N 1.437 115.818 114.554 -0.289 0.000 2.733 193 T HA 0.335 4.684 4.350 -0.002 0.000 0.294 193 T C -0.014 174.654 174.700 -0.053 0.000 0.956 193 T CA -0.238 61.601 62.100 -0.435 0.000 0.987 193 T CB 0.842 69.131 68.868 -0.966 0.000 0.920 193 T HN 0.439 nan 8.240 nan 0.000 0.470 194 N N 2.902 121.712 118.700 0.182 0.000 2.438 194 N HA 0.028 4.767 4.740 -0.002 0.000 0.267 194 N C 1.128 176.871 175.510 0.389 0.000 1.222 194 N CA -0.317 52.916 53.050 0.304 0.000 0.930 194 N CB 0.394 39.084 38.487 0.338 0.000 1.083 194 N HN 0.471 nan 8.380 nan 0.000 0.476 195 L N 5.759 127.241 121.223 0.432 0.000 2.012 195 L HA -0.046 4.293 4.340 -0.002 0.000 0.210 195 L C 1.691 178.696 176.870 0.224 0.000 1.073 195 L CA 1.740 56.809 54.840 0.383 0.000 0.748 195 L CB -0.990 41.225 42.059 0.260 0.000 0.891 195 L HN 0.754 nan 8.230 nan 0.000 0.431 196 F N -0.345 119.655 119.950 0.083 0.000 2.069 196 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 196 F C 2.170 177.958 175.800 -0.021 0.000 1.113 196 F CA 2.153 60.152 58.000 -0.002 0.000 1.214 196 F CB -0.779 38.195 39.000 -0.044 0.000 0.978 196 F HN 0.170 nan 8.300 nan 0.000 0.474 197 L N -0.052 120.939 121.223 -0.387 0.000 2.017 197 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 197 L C 2.269 179.034 176.870 -0.175 0.000 1.073 197 L CA 1.652 56.175 54.840 -0.530 0.000 0.745 197 L CB -0.791 41.179 42.059 -0.148 0.000 0.894 197 L HN 0.089 nan 8.230 nan 0.000 0.432 198 V N -0.199 119.773 119.914 0.097 0.000 2.427 198 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 198 V C 2.726 178.932 176.094 0.187 0.000 1.051 198 V CA 1.496 63.902 62.300 0.177 0.000 1.048 198 V CB -1.189 30.814 31.823 0.300 0.000 0.666 198 V HN 0.587 nan 8.190 nan 0.000 0.456 199 A N 0.047 122.982 122.820 0.193 0.000 1.933 199 A HA -0.084 4.234 4.320 -0.002 0.000 0.218 199 A C 2.437 180.086 177.584 0.108 0.000 1.175 199 A CA 1.938 54.119 52.037 0.240 0.000 0.628 199 A CB -0.717 18.328 19.000 0.074 0.000 0.814 199 A HN 0.550 nan 8.150 nan 0.000 0.444 200 A N -0.715 122.057 122.820 -0.079 0.000 1.883 200 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 200 A C 2.021 179.778 177.584 0.288 0.000 1.186 200 A CA 2.115 54.136 52.037 -0.027 0.000 0.624 200 A CB -0.984 17.721 19.000 -0.491 0.000 0.822 200 A HN 0.820 nan 8.150 nan 0.000 0.444 201 H N -0.551 118.568 119.070 0.082 0.000 2.321 201 H HA -0.112 4.442 4.556 -0.002 0.000 0.300 201 H C 1.997 177.322 175.328 -0.005 0.000 1.087 201 H CA 1.784 57.889 56.048 0.097 0.000 1.319 201 H CB 0.082 29.891 29.762 0.079 0.000 1.379 201 H HN 0.374 nan 8.280 nan 0.000 0.501 202 E N 0.583 120.925 120.200 0.237 0.000 2.085 202 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 202 E C 2.487 179.117 176.600 0.051 0.000 0.994 202 E CA 1.257 57.745 56.400 0.147 0.000 0.801 202 E CB -0.239 29.471 29.700 0.015 0.000 0.743 202 E HN 0.638 nan 8.360 nan 0.000 0.453 203 I N 0.672 121.277 120.570 0.058 0.000 2.315 203 I HA -0.157 4.012 4.170 -0.002 0.000 0.248 203 I C 2.449 178.386 176.117 -0.299 0.000 1.117 203 I CA 0.933 62.210 61.300 -0.039 0.000 1.404 203 I CB -0.690 37.322 38.000 0.019 0.000 1.071 203 I HN 0.112 nan 8.210 nan 0.000 0.419 204 G N 0.935 109.505 108.800 -0.383 0.000 2.703 204 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.222 204 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.222 204 G C 1.515 176.081 174.900 -0.556 0.000 1.183 204 G CA 1.345 45.996 45.100 -0.748 0.000 0.775 204 G HN 0.353 nan 8.290 nan 0.000 0.615 205 H N 0.618 119.478 119.070 -0.350 0.000 2.321 205 H HA -0.013 4.542 4.556 -0.002 0.000 0.300 205 H C 3.115 178.283 175.328 -0.267 0.000 1.087 205 H CA 1.453 57.289 56.048 -0.353 0.000 1.319 205 H CB -0.666 28.947 29.762 -0.248 0.000 1.379 205 H HN 0.331 nan 8.280 nan 0.000 0.501 206 S N 0.542 116.239 115.700 -0.005 0.000 2.419 206 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 206 S C 2.177 176.905 174.600 0.214 0.000 1.019 206 S CA 0.800 59.064 58.200 0.107 0.000 0.982 206 S CB -0.161 63.126 63.200 0.146 0.000 0.789 206 S HN 0.298 nan 8.310 nan 0.000 0.490 207 L N -0.106 121.140 121.223 0.037 0.000 2.585 207 L HA 0.314 4.653 4.340 -0.002 0.000 0.226 207 L C 1.583 178.462 176.870 0.015 0.000 1.113 207 L CA 0.399 55.342 54.840 0.171 0.000 0.876 207 L CB -0.024 42.025 42.059 -0.016 0.000 1.072 207 L HN 0.477 nan 8.230 nan 0.000 0.468 208 G N 0.107 108.749 108.800 -0.264 0.000 2.164 208 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.154 208 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.154 208 G C -0.072 174.383 174.900 -0.742 0.000 1.014 208 G CA -0.671 44.163 45.100 -0.443 0.000 0.683 208 G HN 0.086 nan 8.290 nan 0.000 0.500 209 L N 0.784 121.604 121.223 -0.672 0.000 2.312 209 L HA 0.736 5.075 4.340 -0.002 0.000 0.281 209 L C 0.569 177.042 176.870 -0.662 0.000 1.070 209 L CA -0.866 53.629 54.840 -0.575 0.000 0.805 209 L CB 0.765 42.564 42.059 -0.433 0.000 1.174 209 L HN 0.090 nan 8.230 nan 0.000 0.434 210 F N -0.517 119.416 119.950 -0.028 0.000 2.535 210 F HA 0.371 4.897 4.527 -0.003 0.000 0.367 210 F C 0.506 176.331 175.800 0.042 0.000 1.096 210 F CA -0.899 57.107 58.000 0.009 0.000 1.088 210 F CB 0.399 39.406 39.000 0.012 0.000 1.387 210 F HN 0.335 nan 8.300 nan 0.000 0.494 211 H N -0.446 118.844 119.070 0.367 0.000 2.886 211 H HA 0.173 4.727 4.556 -0.003 0.000 0.329 211 H C 0.011 175.457 175.328 0.196 0.000 1.044 211 H CA -0.297 55.888 56.048 0.228 0.000 1.456 211 H CB 0.859 30.730 29.762 0.182 0.000 1.464 211 H HN 0.406 nan 8.280 nan 0.000 0.573 212 S N 2.067 117.986 115.700 0.364 0.000 2.601 212 S HA 0.311 4.779 4.470 -0.002 0.000 0.271 212 S C 1.189 176.035 174.600 0.409 0.000 1.305 212 S CA -0.261 58.140 58.200 0.335 0.000 1.022 212 S CB 0.877 64.277 63.200 0.334 0.000 0.940 212 S HN 0.768 nan 8.310 nan 0.000 0.525 213 A N 3.517 126.515 122.820 0.296 0.000 2.132 213 A HA 0.183 4.502 4.320 -0.002 0.000 0.213 213 A C 1.014 178.749 177.584 0.252 0.000 1.154 213 A CA 0.026 52.248 52.037 0.308 0.000 0.753 213 A CB -0.423 18.670 19.000 0.156 0.000 0.826 213 A HN 0.787 nan 8.150 nan 0.000 0.469 214 N N 0.929 119.731 118.700 0.171 0.000 2.452 214 N HA 0.042 4.781 4.740 -0.002 0.000 0.266 214 N C 0.496 175.881 175.510 -0.208 0.000 1.175 214 N CA 0.525 53.581 53.050 0.011 0.000 0.945 214 N CB 0.910 39.432 38.487 0.058 0.000 1.063 214 N HN 0.153 nan 8.380 nan 0.000 0.472 215 T N 2.625 116.916 114.554 -0.440 0.000 3.051 215 T HA -0.136 4.212 4.350 -0.002 0.000 0.269 215 T C 1.038 175.535 174.700 -0.338 0.000 1.127 215 T CA 1.117 62.775 62.100 -0.736 0.000 1.107 215 T CB 0.020 68.587 68.868 -0.501 0.000 0.898 215 T HN 0.734 nan 8.240 nan 0.000 0.517 216 E N 0.693 120.796 120.200 -0.162 0.000 2.498 216 E HA 0.490 4.839 4.350 -0.002 0.000 0.203 216 E C 0.626 177.228 176.600 0.003 0.000 1.013 216 E CA -0.365 55.985 56.400 -0.083 0.000 0.927 216 E CB 0.280 29.928 29.700 -0.086 0.000 1.012 216 E HN 0.327 nan 8.360 nan 0.000 0.482 217 A N 1.518 124.374 122.820 0.060 0.000 2.388 217 A HA 0.207 4.526 4.320 -0.002 0.000 0.257 217 A C 0.900 178.634 177.584 0.250 0.000 1.095 217 A CA -0.528 51.599 52.037 0.150 0.000 0.791 217 A CB 0.515 19.636 19.000 0.201 0.000 1.029 217 A HN 0.318 nan 8.150 nan 0.000 0.489 218 L N 2.301 123.681 121.223 0.261 0.000 2.127 218 L HA -0.121 4.218 4.340 -0.002 0.000 0.211 218 L C 1.731 178.855 176.870 0.424 0.000 1.089 218 L CA 1.909 56.967 54.840 0.364 0.000 0.757 218 L CB -0.345 41.935 42.059 0.369 0.000 0.899 218 L HN 0.674 nan 8.230 nan 0.000 0.434 219 M N -1.216 118.583 119.600 0.332 0.000 2.659 219 M HA -0.010 4.469 4.480 -0.002 0.000 0.243 219 M C -0.024 176.532 176.300 0.426 0.000 1.111 219 M CA -0.060 55.379 55.300 0.231 0.000 1.070 219 M CB -1.553 31.116 32.600 0.115 0.000 1.525 219 M HN 0.188 nan 8.290 nan 0.000 0.517 220 Y N 4.209 124.680 120.300 0.286 0.000 2.544 220 Y HA 0.103 4.652 4.550 -0.002 0.000 0.330 220 Y C -1.505 174.509 175.900 0.190 0.000 1.136 220 Y CA -1.911 56.316 58.100 0.212 0.000 1.417 220 Y CB 0.615 39.177 38.460 0.169 0.000 1.229 220 Y HN 0.064 nan 8.280 nan 0.000 0.532 221 P HA 0.098 nan 4.420 nan 0.000 0.226 221 P C -1.321 175.775 177.300 -0.340 0.000 1.783 221 P CA 0.265 63.062 63.100 -0.504 0.000 0.980 221 P CB -0.125 30.923 31.700 -1.087 0.000 1.967 222 L N 2.322 123.495 121.223 -0.084 0.000 2.562 222 L HA 0.404 4.743 4.340 -0.002 0.000 0.266 222 L C -1.522 175.345 176.870 -0.005 0.000 0.949 222 L CA -1.234 53.578 54.840 -0.046 0.000 0.879 222 L CB 1.763 43.835 42.059 0.022 0.000 1.278 222 L HN -0.068 nan 8.230 nan 0.000 0.404 223 Y N 4.157 124.382 120.300 -0.126 0.000 2.486 223 Y HA 0.408 4.957 4.550 -0.002 0.000 0.348 223 Y C -0.506 175.341 175.900 -0.088 0.000 1.000 223 Y CA 0.100 58.161 58.100 -0.066 0.000 1.253 223 Y CB 0.122 38.543 38.460 -0.065 0.000 1.140 223 Y HN 0.661 nan 8.280 nan 0.000 0.526 224 H N 2.924 121.693 119.070 -0.501 0.000 2.552 224 H HA 0.186 4.741 4.556 -0.002 0.000 0.311 224 H C 0.086 175.047 175.328 -0.611 0.000 1.071 224 H CA -0.200 55.638 56.048 -0.352 0.000 1.307 224 H CB 1.183 30.832 29.762 -0.189 0.000 1.416 224 H HN 0.554 nan 8.280 nan 0.000 0.464 225 S N 4.347 119.923 115.700 -0.206 0.000 3.355 225 S HA -0.019 4.449 4.470 -0.002 0.000 0.293 225 S C 0.213 174.779 174.600 -0.057 0.000 1.197 225 S CA -0.672 57.469 58.200 -0.098 0.000 1.117 225 S CB -0.802 62.450 63.200 0.087 0.000 1.587 225 S HN 0.443 nan 8.310 nan 0.000 0.536 226 L N 6.885 128.036 121.223 -0.121 0.000 2.376 226 L HA 0.209 4.548 4.340 -0.002 0.000 0.250 226 L C 1.734 178.612 176.870 0.012 0.000 1.335 226 L CA 0.300 55.115 54.840 -0.042 0.000 1.214 226 L CB -0.751 41.276 42.059 -0.053 0.000 1.395 226 L HN 0.790 nan 8.230 nan 0.000 0.424 227 T N -0.868 113.699 114.554 0.022 0.000 2.624 227 T HA -0.262 4.087 4.350 -0.002 0.000 0.266 227 T C 0.841 175.567 174.700 0.044 0.000 1.050 227 T CA 1.617 63.739 62.100 0.036 0.000 1.163 227 T CB -0.550 68.335 68.868 0.027 0.000 0.861 227 T HN 0.485 nan 8.240 nan 0.000 0.443 228 D N 1.550 121.973 120.400 0.038 0.000 2.541 228 D HA 0.285 4.924 4.640 -0.002 0.000 0.231 228 D C 1.043 177.398 176.300 0.091 0.000 1.163 228 D CA -0.050 53.980 54.000 0.051 0.000 1.077 228 D CB -0.092 40.728 40.800 0.033 0.000 1.110 228 D HN 0.424 nan 8.370 nan 0.000 0.499 229 L N 0.651 121.936 121.223 0.103 0.000 2.376 229 L HA -0.108 4.231 4.340 -0.002 0.000 0.219 229 L C 2.435 179.393 176.870 0.148 0.000 1.133 229 L CA 0.925 55.857 54.840 0.153 0.000 0.816 229 L CB -0.295 41.842 42.059 0.131 0.000 0.933 229 L HN 0.296 nan 8.230 nan 0.000 0.449 230 T N -3.617 110.991 114.554 0.091 0.000 3.072 230 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 230 T C 1.771 176.515 174.700 0.072 0.000 1.127 230 T CA 0.435 62.575 62.100 0.066 0.000 1.107 230 T CB -0.081 68.808 68.868 0.036 0.000 0.910 230 T HN 0.302 nan 8.240 nan 0.000 0.513 231 R N -0.553 120.001 120.500 0.090 0.000 2.334 231 R HA 0.305 4.644 4.340 -0.002 0.000 0.212 231 R C 0.157 176.502 176.300 0.075 0.000 0.897 231 R CA -0.475 55.659 56.100 0.058 0.000 1.056 231 R CB -0.100 30.216 30.300 0.027 0.000 1.046 231 R HN 0.449 nan 8.270 nan 0.000 0.513 232 F N 2.879 122.849 119.950 0.034 0.000 2.629 232 F HA -0.046 4.480 4.527 -0.001 0.000 0.377 232 F C 0.367 176.185 175.800 0.029 0.000 1.101 232 F CA 0.733 58.762 58.000 0.049 0.000 1.301 232 F CB 0.342 39.423 39.000 0.135 0.000 1.062 232 F HN -0.168 nan 8.300 nan 0.000 0.583 233 R N 6.077 125.902 120.500 -1.125 0.000 2.536 233 R HA 0.345 4.684 4.340 -0.002 0.000 0.269 233 R C -1.926 173.740 176.300 -1.056 0.000 1.113 233 R CA -1.104 54.495 56.100 -0.836 0.000 0.948 233 R CB 1.023 31.101 30.300 -0.370 0.000 1.237 233 R HN 0.710 nan 8.270 nan 0.000 0.441 234 L N 3.354 124.106 121.223 -0.786 0.000 2.525 234 L HA 0.101 4.440 4.340 -0.002 0.000 0.278 234 L C 0.153 176.845 176.870 -0.296 0.000 1.218 234 L CA 0.920 55.467 54.840 -0.489 0.000 0.878 234 L CB 0.983 42.841 42.059 -0.335 0.000 1.127 234 L HN 0.745 nan 8.230 nan 0.000 0.492 235 S N 2.904 118.498 115.700 -0.177 0.000 2.603 235 S HA 0.128 4.597 4.470 -0.002 0.000 0.268 235 S C 0.794 175.373 174.600 -0.034 0.000 1.317 235 S CA -0.234 57.913 58.200 -0.088 0.000 1.012 235 S CB 1.051 64.237 63.200 -0.023 0.000 0.926 235 S HN 0.683 nan 8.310 nan 0.000 0.539 236 Q N 0.680 120.472 119.800 -0.014 0.000 2.181 236 Q HA -0.137 4.202 4.340 -0.002 0.000 0.205 236 Q C 1.459 177.500 176.000 0.068 0.000 0.980 236 Q CA 2.246 58.059 55.803 0.017 0.000 0.862 236 Q CB -0.634 28.116 28.738 0.020 0.000 0.905 236 Q HN 0.950 nan 8.270 nan 0.000 0.429 237 D N -0.451 120.007 120.400 0.097 0.000 2.097 237 D HA -0.168 4.471 4.640 -0.002 0.000 0.195 237 D C 1.124 177.532 176.300 0.181 0.000 0.989 237 D CA 1.569 55.684 54.000 0.192 0.000 0.827 237 D CB -0.066 40.847 40.800 0.187 0.000 0.966 237 D HN 0.303 nan 8.370 nan 0.000 0.456 238 D N -0.155 120.332 120.400 0.144 0.000 2.117 238 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 238 D C 2.323 178.724 176.300 0.168 0.000 0.987 238 D CA 0.742 54.862 54.000 0.199 0.000 0.829 238 D CB -0.163 40.751 40.800 0.189 0.000 0.961 238 D HN 0.395 nan 8.370 nan 0.000 0.460 239 I N 1.264 121.884 120.570 0.084 0.000 2.252 239 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 239 I C 2.072 178.183 176.117 -0.011 0.000 1.102 239 I CA 0.720 62.059 61.300 0.064 0.000 1.385 239 I CB -0.339 37.676 38.000 0.026 0.000 1.064 239 I HN -0.101 nan 8.210 nan 0.000 0.414 240 N N 1.468 120.149 118.700 -0.032 0.000 2.069 240 N HA -0.143 4.596 4.740 -0.002 0.000 0.191 240 N C 1.937 177.090 175.510 -0.595 0.000 1.031 240 N CA 1.803 54.794 53.050 -0.098 0.000 0.852 240 N CB -0.896 37.689 38.487 0.163 0.000 1.018 240 N HN 0.430 nan 8.380 nan 0.000 0.423 241 G N 0.857 109.057 108.800 -1.001 0.000 2.446 241 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 241 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 241 G C 1.602 176.102 174.900 -0.666 0.000 1.168 241 G CA 0.563 44.712 45.100 -1.585 0.000 0.771 241 G HN 0.314 nan 8.290 nan 0.000 0.551 242 I N 0.225 120.641 120.570 -0.257 0.000 2.546 242 I HA -0.016 4.153 4.170 -0.002 0.000 0.255 242 I C 2.681 178.780 176.117 -0.030 0.000 1.163 242 I CA 1.054 62.310 61.300 -0.073 0.000 1.457 242 I CB 0.004 38.109 38.000 0.176 0.000 1.092 242 I HN 0.208 nan 8.210 nan 0.000 0.434 243 Q N -0.842 118.918 119.800 -0.066 0.000 2.311 243 Q HA -0.071 4.268 4.340 -0.002 0.000 0.203 243 Q C 2.265 178.210 176.000 -0.092 0.000 0.954 243 Q CA 1.106 56.895 55.803 -0.023 0.000 0.885 243 Q CB 0.077 28.816 28.738 0.001 0.000 0.963 243 Q HN 0.414 nan 8.270 nan 0.000 0.471 244 S N 0.755 116.337 115.700 -0.197 0.000 2.382 244 S HA -0.093 4.376 4.470 -0.002 0.000 0.228 244 S C 1.784 176.275 174.600 -0.181 0.000 1.027 244 S CA 0.984 59.090 58.200 -0.156 0.000 0.991 244 S CB -0.006 63.077 63.200 -0.195 0.000 0.823 244 S HN 0.296 nan 8.310 nan 0.000 0.469 245 L N -1.463 119.571 121.223 -0.316 0.000 2.168 245 L HA 0.103 4.442 4.340 -0.002 0.000 0.203 245 L C 1.389 177.858 176.870 -0.668 0.000 1.078 245 L CA 0.940 55.448 54.840 -0.554 0.000 0.780 245 L CB -0.190 41.356 42.059 -0.855 0.000 0.939 245 L HN 0.306 nan 8.230 nan 0.000 0.451 246 Y N -0.318 119.969 120.300 -0.021 0.000 2.481 246 Y HA 0.465 5.014 4.550 -0.001 0.000 0.247 246 Y C 1.319 177.220 175.900 0.002 0.000 1.151 246 Y CA -0.111 57.988 58.100 -0.001 0.000 1.238 246 Y CB 0.003 38.464 38.460 0.002 0.000 1.179 246 Y HN 0.147 nan 8.280 nan 0.000 0.524 247 G N 1.480 110.327 108.800 0.078 0.000 2.796 247 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.226 247 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.226 247 G C -2.800 172.148 174.900 0.080 0.000 1.381 247 G CA -0.799 44.340 45.100 0.065 0.000 0.867 247 G HN 0.045 nan 8.290 nan 0.000 0.552 248 P HA 0.429 nan 4.420 nan 0.000 0.279 248 P C -2.643 174.689 177.300 0.055 0.000 1.276 248 P CA -1.312 61.821 63.100 0.055 0.000 0.801 248 P CB 0.496 32.220 31.700 0.039 0.000 1.127 249 P HA 0.157 nan 4.420 nan 0.000 0.274 249 P C -1.535 175.785 177.300 0.032 0.000 1.237 249 P CA -1.295 61.830 63.100 0.042 0.000 0.793 249 P CB -0.688 31.036 31.700 0.040 0.000 0.977 250 P HA -0.036 nan 4.420 nan 0.000 0.226 250 P C -1.072 176.240 177.300 0.019 0.000 1.153 250 P CA 1.164 64.277 63.100 0.022 0.000 0.777 250 P CB 0.412 32.122 31.700 0.017 0.000 0.794 251 D N 0.000 120.412 120.400 0.020 0.000 6.856 251 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 251 D CA 0.000 54.010 54.000 0.017 0.000 0.868 251 D CB 0.000 40.810 40.800 0.016 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683