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 2pjt_1_A DATA FIRST_RESID 79 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTXXXHFM DATA SEQUENCE LPDDDVQGIQ SLYGP 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.910 175.900 0.016 0.000 1.272 79 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 79 Y CB 0.000 38.501 38.460 0.068 0.000 1.050 80 N N 0.655 119.430 118.700 0.125 0.000 2.225 80 N HA 0.746 5.486 4.740 -0.000 0.000 0.298 80 N C -1.615 173.872 175.510 -0.039 0.000 1.076 80 N CA -1.085 51.948 53.050 -0.028 0.000 0.792 80 N CB 3.214 41.653 38.487 -0.080 0.000 1.498 80 N HN 0.740 nan 8.380 nan 0.000 0.474 81 V N -1.174 118.692 119.914 -0.080 0.000 3.001 81 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 81 V C -0.744 175.248 176.094 -0.170 0.000 1.099 81 V CA -0.893 61.340 62.300 -0.111 0.000 0.989 81 V CB 0.956 32.821 31.823 0.071 0.000 1.040 81 V HN 0.434 nan 8.190 nan 0.000 0.434 82 F N 1.448 121.414 119.950 0.028 0.000 2.378 82 F HA 0.602 5.129 4.527 -0.000 0.000 0.319 82 F C -1.737 174.056 175.800 -0.011 0.000 1.155 82 F CA -1.955 56.044 58.000 -0.001 0.000 1.157 82 F CB 0.397 39.389 39.000 -0.014 0.000 1.252 82 F HN 0.350 nan 8.300 nan 0.000 0.550 83 P HA 0.212 nan 4.420 nan 0.000 0.231 83 P C -0.099 177.223 177.300 0.036 0.000 1.833 83 P CA -0.129 63.019 63.100 0.080 0.000 1.023 83 P CB 0.108 31.838 31.700 0.050 0.000 1.643 84 R N -1.947 118.565 120.500 0.020 0.000 2.342 84 R HA 0.265 4.605 4.340 -0.000 0.000 0.179 84 R C 0.454 176.718 176.300 -0.060 0.000 0.989 84 R CA 0.538 56.622 56.100 -0.026 0.000 1.125 84 R CB -0.251 30.020 30.300 -0.047 0.000 1.211 84 R HN -0.084 nan 8.270 nan 0.000 0.568 85 T N -0.450 114.057 114.554 -0.077 0.000 5.254 85 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 85 T C 0.710 175.336 174.700 -0.123 0.000 2.221 85 T CA 0.577 62.603 62.100 -0.123 0.000 3.810 85 T CB -1.447 67.325 68.868 -0.161 0.000 0.123 85 T HN 0.202 nan 8.240 nan 0.000 1.083 86 L N 0.793 121.972 121.223 -0.072 0.000 1.991 86 L HA -0.046 4.294 4.340 -0.000 0.000 0.221 86 L C 1.496 178.320 176.870 -0.077 0.000 1.079 86 L CA 2.062 56.877 54.840 -0.042 0.000 0.778 86 L CB -0.401 41.631 42.059 -0.045 0.000 0.893 86 L HN 0.530 nan 8.230 nan 0.000 0.437 87 K N -1.994 118.325 120.400 -0.135 0.000 2.495 87 K HA 0.258 4.578 4.320 -0.000 0.000 0.268 87 K C -1.830 174.726 176.600 -0.072 0.000 1.008 87 K CA -0.904 55.322 56.287 -0.103 0.000 0.882 87 K CB 0.837 33.117 32.500 -0.368 0.000 1.443 87 K HN -0.207 nan 8.250 nan 0.000 0.447 88 W N 1.674 123.098 121.300 0.206 0.000 2.266 88 W HA 0.100 4.760 4.660 -0.000 0.000 0.317 88 W C 1.394 177.988 176.519 0.125 0.000 1.310 88 W CA 0.024 57.463 57.345 0.157 0.000 1.207 88 W CB 1.118 30.667 29.460 0.148 0.000 1.199 88 W HN 0.798 nan 8.180 nan 0.000 0.544 89 S N 1.573 117.409 115.700 0.226 0.000 2.603 89 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 89 S C 0.228 174.921 174.600 0.155 0.000 0.972 89 S CA 0.055 58.341 58.200 0.144 0.000 0.935 89 S CB -0.589 62.656 63.200 0.075 0.000 0.769 89 S HN 0.507 nan 8.310 nan 0.000 0.536 90 K N -0.644 119.880 120.400 0.208 0.000 2.375 90 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 90 K C 0.277 176.911 176.600 0.056 0.000 0.942 90 K CA -1.101 55.250 56.287 0.107 0.000 0.806 90 K CB 1.088 33.630 32.500 0.070 0.000 1.227 90 K HN -0.200 nan 8.250 nan 0.000 0.430 91 M N 0.616 120.209 119.600 -0.011 0.000 2.193 91 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 91 M C 0.328 176.479 176.300 -0.249 0.000 1.071 91 M CA 0.979 56.223 55.300 -0.093 0.000 1.140 91 M CB -0.777 31.792 32.600 -0.051 0.000 1.369 91 M HN 0.747 nan 8.290 nan 0.000 0.423 92 N N 1.746 120.316 118.700 -0.217 0.000 2.439 92 N HA 0.331 5.071 4.740 -0.000 0.000 0.249 92 N C -1.248 174.055 175.510 -0.344 0.000 1.003 92 N CA 0.029 52.900 53.050 -0.299 0.000 0.942 92 N CB 0.759 39.133 38.487 -0.188 0.000 1.115 92 N HN 0.153 nan 8.380 nan 0.000 0.505 93 L N 1.321 122.206 121.223 -0.563 0.000 2.365 93 L HA 0.551 4.891 4.340 -0.000 0.000 0.267 93 L C 0.888 177.531 176.870 -0.379 0.000 1.033 93 L CA -0.820 53.695 54.840 -0.541 0.000 0.802 93 L CB 1.545 43.102 42.059 -0.836 0.000 1.267 93 L HN 0.454 nan 8.230 nan 0.000 0.457 94 T N -1.937 112.451 114.554 -0.278 0.000 2.908 94 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 94 T C -0.938 173.718 174.700 -0.073 0.000 1.034 94 T CA -0.651 61.354 62.100 -0.159 0.000 1.010 94 T CB 1.718 70.502 68.868 -0.139 0.000 1.068 94 T HN 0.519 nan 8.240 nan 0.000 0.481 95 Y N -0.513 119.668 120.300 -0.198 0.000 2.588 95 Y HA 0.854 5.404 4.550 -0.000 0.000 0.343 95 Y C -0.742 175.113 175.900 -0.075 0.000 1.065 95 Y CA -1.556 56.450 58.100 -0.156 0.000 1.038 95 Y CB 1.747 40.083 38.460 -0.205 0.000 1.297 95 Y HN 1.018 nan 8.280 nan 0.000 0.467 96 R N 2.437 122.956 120.500 0.030 0.000 2.651 96 R HA 0.642 4.982 4.340 -0.000 0.000 0.278 96 R C -2.048 174.269 176.300 0.027 0.000 1.010 96 R CA -0.835 55.234 56.100 -0.052 0.000 0.896 96 R CB 1.767 32.033 30.300 -0.056 0.000 1.211 96 R HN 0.960 nan 8.270 nan 0.000 0.456 97 I N 5.428 126.012 120.570 0.023 0.000 2.313 97 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 97 I C 1.353 177.476 176.117 0.010 0.000 1.091 97 I CA -0.494 60.805 61.300 -0.001 0.000 1.216 97 I CB 1.550 39.559 38.000 0.014 0.000 1.434 97 I HN 0.522 nan 8.210 nan 0.000 0.487 98 V N 5.127 125.054 119.914 0.021 0.000 2.252 98 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 98 V C 0.798 176.962 176.094 0.116 0.000 1.056 98 V CA 1.814 64.145 62.300 0.051 0.000 1.022 98 V CB -0.985 30.871 31.823 0.055 0.000 0.641 98 V HN 0.990 nan 8.190 nan 0.000 0.445 99 N N -2.492 116.298 118.700 0.150 0.000 2.902 99 N HA 0.412 5.152 4.740 -0.000 0.000 0.268 99 N C -1.484 174.160 175.510 0.224 0.000 1.450 99 N CA -0.915 52.293 53.050 0.264 0.000 0.819 99 N CB 1.150 39.778 38.487 0.235 0.000 1.540 99 N HN 0.070 nan 8.380 nan 0.000 0.545 100 Y N -1.535 118.848 120.300 0.138 0.000 2.562 100 Y HA 0.612 5.162 4.550 0.000 0.000 0.343 100 Y C 0.694 176.319 175.900 -0.460 0.000 1.025 100 Y CA -0.878 57.134 58.100 -0.147 0.000 1.082 100 Y CB 1.987 40.384 38.460 -0.106 0.000 1.264 100 Y HN 0.629 nan 8.280 nan 0.000 0.478 101 T N 2.000 116.061 114.554 -0.822 0.000 2.904 101 T HA 0.242 4.592 4.350 -0.000 0.000 0.290 101 T C -1.818 172.727 174.700 -0.257 0.000 1.018 101 T CA -1.793 59.944 62.100 -0.606 0.000 1.075 101 T CB 0.839 69.263 68.868 -0.741 0.000 0.986 101 T HN 0.414 nan 8.240 nan 0.000 0.523 102 P HA 0.003 nan 4.420 nan 0.000 0.216 102 P C 0.940 178.182 177.300 -0.095 0.000 1.153 102 P CA 0.748 63.789 63.100 -0.097 0.000 0.844 102 P CB 0.149 31.818 31.700 -0.051 0.000 0.787 103 D N -1.164 119.194 120.400 -0.069 0.000 2.351 103 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 103 D C 0.860 177.126 176.300 -0.057 0.000 0.968 103 D CA 1.099 55.069 54.000 -0.049 0.000 0.899 103 D CB -0.027 40.762 40.800 -0.019 0.000 0.907 103 D HN 0.294 nan 8.370 nan 0.000 0.514 104 M N -0.222 119.323 119.600 -0.091 0.000 2.518 104 M HA 0.167 4.647 4.480 -0.000 0.000 0.300 104 M C 0.047 176.265 176.300 -0.137 0.000 1.175 104 M CA -0.696 54.549 55.300 -0.091 0.000 0.890 104 M CB 2.728 35.278 32.600 -0.082 0.000 1.710 104 M HN -0.257 nan 8.290 nan 0.000 0.453 105 T N -2.718 111.770 114.554 -0.111 0.000 2.860 105 T HA 0.195 4.545 4.350 -0.000 0.000 0.299 105 T C 1.089 175.716 174.700 -0.121 0.000 1.045 105 T CA -0.280 61.733 62.100 -0.145 0.000 1.071 105 T CB 0.537 69.368 68.868 -0.061 0.000 0.985 105 T HN 0.628 nan 8.240 nan 0.000 0.537 106 H N 1.287 120.285 119.070 -0.120 0.000 2.357 106 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 106 H C 2.563 177.917 175.328 0.043 0.000 1.108 106 H CA 2.027 57.959 56.048 -0.192 0.000 1.273 106 H CB -0.539 28.976 29.762 -0.411 0.000 1.367 106 H HN 0.659 nan 8.280 nan 0.000 0.498 107 S N 0.412 116.190 115.700 0.129 0.000 2.356 107 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 107 S C 2.069 176.711 174.600 0.070 0.000 1.032 107 S CA 1.014 59.274 58.200 0.099 0.000 1.005 107 S CB -0.061 63.172 63.200 0.055 0.000 0.867 107 S HN 0.496 nan 8.310 nan 0.000 0.449 108 E N 0.468 120.683 120.200 0.026 0.000 2.038 108 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 108 E C 2.163 178.733 176.600 -0.050 0.000 1.000 108 E CA 1.485 57.875 56.400 -0.017 0.000 0.803 108 E CB -0.275 29.403 29.700 -0.038 0.000 0.750 108 E HN 0.252 nan 8.360 nan 0.000 0.448 109 V N 1.299 121.191 119.914 -0.038 0.000 2.255 109 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 109 V C 2.076 178.092 176.094 -0.131 0.000 1.051 109 V CA 2.128 64.324 62.300 -0.174 0.000 1.018 109 V CB -0.565 31.266 31.823 0.013 0.000 0.641 109 V HN 0.260 nan 8.190 nan 0.000 0.445 110 E N -0.176 120.141 120.200 0.195 0.000 2.085 110 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 110 E C 2.331 179.053 176.600 0.204 0.000 0.994 110 E CA 1.442 58.027 56.400 0.308 0.000 0.801 110 E CB -0.171 29.724 29.700 0.326 0.000 0.743 110 E HN 0.562 nan 8.360 nan 0.000 0.453 111 K N 0.167 120.621 120.400 0.090 0.000 2.057 111 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 111 K C 2.201 178.795 176.600 -0.010 0.000 1.050 111 K CA 0.970 57.282 56.287 0.041 0.000 0.935 111 K CB -0.122 32.374 32.500 -0.007 0.000 0.715 111 K HN 0.063 nan 8.250 nan 0.000 0.439 112 A N 1.237 123.995 122.820 -0.103 0.000 1.865 112 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 112 A C 1.937 179.522 177.584 0.001 0.000 1.191 112 A CA 1.473 53.432 52.037 -0.130 0.000 0.623 112 A CB -0.752 18.053 19.000 -0.325 0.000 0.826 112 A HN 0.164 nan 8.150 nan 0.000 0.444 113 F N 0.259 120.235 119.950 0.043 0.000 2.134 113 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 113 F C 2.247 178.086 175.800 0.065 0.000 1.097 113 F CA 1.425 59.448 58.000 0.040 0.000 1.264 113 F CB -0.622 38.445 39.000 0.111 0.000 1.001 113 F HN 0.276 nan 8.300 nan 0.000 0.479 114 K N 0.838 121.453 120.400 0.358 0.000 2.057 114 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 114 K C 2.248 178.986 176.600 0.231 0.000 1.049 114 K CA 1.610 58.095 56.287 0.331 0.000 0.931 114 K CB -0.191 32.478 32.500 0.281 0.000 0.714 114 K HN 0.173 nan 8.250 nan 0.000 0.440 115 K N -0.080 120.408 120.400 0.147 0.000 2.155 115 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 115 K C 1.902 178.680 176.600 0.297 0.000 1.052 115 K CA 0.913 57.252 56.287 0.087 0.000 0.948 115 K CB -0.063 32.290 32.500 -0.246 0.000 0.728 115 K HN 0.236 nan 8.250 nan 0.000 0.448 116 A N 0.427 123.443 122.820 0.328 0.000 1.933 116 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 116 A C 1.853 179.548 177.584 0.185 0.000 1.175 116 A CA 1.116 53.261 52.037 0.179 0.000 0.628 116 A CB -0.658 18.316 19.000 -0.043 0.000 0.814 116 A HN 0.363 nan 8.150 nan 0.000 0.444 117 F N -0.444 119.604 119.950 0.165 0.000 2.234 117 F HA -0.048 4.479 4.527 -0.000 0.000 0.296 117 F C 2.266 178.055 175.800 -0.018 0.000 1.089 117 F CA 1.205 59.069 58.000 -0.227 0.000 1.343 117 F CB 0.069 38.579 39.000 -0.817 0.000 1.040 117 F HN 0.119 nan 8.300 nan 0.000 0.498 118 K N 0.968 121.517 120.400 0.248 0.000 2.152 118 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 118 K C 1.707 178.397 176.600 0.151 0.000 1.048 118 K CA 1.195 57.602 56.287 0.200 0.000 0.933 118 K CB -0.650 31.939 32.500 0.148 0.000 0.721 118 K HN 0.093 nan 8.250 nan 0.000 0.447 119 V N -0.366 119.601 119.914 0.088 0.000 2.255 119 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 119 V C 1.848 177.869 176.094 -0.122 0.000 1.051 119 V CA 2.241 64.489 62.300 -0.087 0.000 1.018 119 V CB -0.621 30.982 31.823 -0.366 0.000 0.641 119 V HN 0.462 nan 8.190 nan 0.000 0.445 120 W N 0.435 121.831 121.300 0.160 0.000 2.476 120 W HA -0.079 4.581 4.660 -0.000 0.000 0.281 120 W C 2.851 179.485 176.519 0.193 0.000 1.230 120 W CA 1.040 58.485 57.345 0.166 0.000 1.287 120 W CB -0.661 28.906 29.460 0.179 0.000 1.108 120 W HN 0.331 nan 8.180 nan 0.000 0.567 121 S N -0.393 115.574 115.700 0.445 0.000 2.428 121 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 121 S C 1.335 176.056 174.600 0.201 0.000 1.014 121 S CA 1.396 59.801 58.200 0.342 0.000 0.957 121 S CB -0.505 62.924 63.200 0.382 0.000 0.784 121 S HN 0.108 nan 8.310 nan 0.000 0.499 122 D N 1.761 122.261 120.400 0.166 0.000 2.219 122 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 122 D C 1.756 178.116 176.300 0.100 0.000 0.970 122 D CA 1.396 55.463 54.000 0.113 0.000 0.851 122 D CB -0.071 40.779 40.800 0.085 0.000 0.943 122 D HN 0.599 nan 8.370 nan 0.000 0.488 123 V N -2.125 117.862 119.914 0.121 0.000 3.319 123 V HA 0.324 4.444 4.120 -0.000 0.000 0.317 123 V C 0.344 176.520 176.094 0.138 0.000 1.411 123 V CA 0.070 62.438 62.300 0.113 0.000 1.112 123 V CB -0.146 31.739 31.823 0.104 0.000 1.031 123 V HN 0.058 nan 8.190 nan 0.000 0.448 124 T N -3.435 111.205 114.554 0.143 0.000 2.843 124 T HA 0.551 4.901 4.350 -0.000 0.000 0.302 124 T C -2.683 172.067 174.700 0.083 0.000 1.232 124 T CA -0.983 61.196 62.100 0.132 0.000 1.009 124 T CB 1.915 70.873 68.868 0.149 0.000 1.254 124 T HN -0.008 nan 8.240 nan 0.000 0.504 125 P HA 0.209 nan 4.420 nan 0.000 0.249 125 P C 0.312 177.587 177.300 -0.041 0.000 1.241 125 P CA -0.161 62.956 63.100 0.028 0.000 0.781 125 P CB 0.025 31.754 31.700 0.049 0.000 1.088 126 L N 0.428 121.594 121.223 -0.094 0.000 2.472 126 L HA 0.220 4.560 4.340 -0.000 0.000 0.260 126 L C 0.840 177.555 176.870 -0.260 0.000 1.209 126 L CA 0.172 54.846 54.840 -0.277 0.000 0.817 126 L CB 0.007 41.821 42.059 -0.408 0.000 1.106 126 L HN -0.013 nan 8.230 nan 0.000 0.479 127 N N 0.612 118.986 118.700 -0.543 0.000 2.405 127 N HA 0.473 5.213 4.740 -0.000 0.000 0.274 127 N C -1.605 173.426 175.510 -0.798 0.000 1.170 127 N CA -0.468 52.347 53.050 -0.391 0.000 0.848 127 N CB 2.189 40.561 38.487 -0.191 0.000 1.629 127 N HN 0.208 nan 8.380 nan 0.000 0.481 128 F N 0.349 120.188 119.950 -0.185 0.000 2.518 128 F HA 0.427 4.954 4.527 0.000 0.000 0.323 128 F C 0.395 176.159 175.800 -0.059 0.000 1.129 128 F CA -0.408 57.434 58.000 -0.263 0.000 0.920 128 F CB 2.053 40.651 39.000 -0.669 0.000 1.160 128 F HN 0.080 nan 8.300 nan 0.000 0.440 129 T N 2.969 117.540 114.554 0.029 0.000 2.823 129 T HA 0.410 4.760 4.350 -0.000 0.000 0.279 129 T C -0.447 174.082 174.700 -0.284 0.000 0.998 129 T CA -0.801 61.268 62.100 -0.052 0.000 0.994 129 T CB 1.550 70.360 68.868 -0.097 0.000 0.960 129 T HN 0.524 nan 8.240 nan 0.000 0.448 130 R N 3.485 123.733 120.500 -0.419 0.000 2.265 130 R HA 0.547 4.887 4.340 -0.000 0.000 0.319 130 R C -1.041 175.059 176.300 -0.334 0.000 1.006 130 R CA -0.520 55.124 56.100 -0.761 0.000 0.880 130 R CB 0.322 30.253 30.300 -0.615 0.000 1.077 130 R HN 0.578 nan 8.270 nan 0.000 0.454 131 L N 3.436 124.482 121.223 -0.296 0.000 2.331 131 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 131 L C 1.473 178.312 176.870 -0.052 0.000 1.022 131 L CA -0.825 53.942 54.840 -0.121 0.000 0.812 131 L CB 1.793 43.789 42.059 -0.105 0.000 1.257 131 L HN 0.731 nan 8.230 nan 0.000 0.435 132 H N 0.892 119.926 119.070 -0.060 0.000 2.448 132 H HA 0.015 4.571 4.556 -0.000 0.000 0.292 132 H C -0.640 174.688 175.328 -0.000 0.000 1.035 132 H CA 1.213 57.250 56.048 -0.018 0.000 1.349 132 H CB 0.726 30.482 29.762 -0.010 0.000 1.425 132 H HN 0.889 nan 8.280 nan 0.000 0.539 133 D N -2.042 118.322 120.400 -0.059 0.000 2.677 133 D HA 0.463 5.103 4.640 -0.000 0.000 0.298 133 D C 0.247 176.528 176.300 -0.032 0.000 1.250 133 D CA -0.109 53.844 54.000 -0.079 0.000 0.888 133 D CB 1.092 41.875 40.800 -0.029 0.000 1.397 133 D HN 0.316 nan 8.370 nan 0.000 0.461 134 G N -0.902 107.883 108.800 -0.024 0.000 2.681 134 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 134 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 134 G C -0.288 174.601 174.900 -0.020 0.000 1.353 134 G CA -0.372 44.719 45.100 -0.014 0.000 0.872 134 G HN 1.177 nan 8.290 nan 0.000 0.557 135 I N -1.112 119.450 120.570 -0.013 0.000 2.472 135 I HA 0.754 4.924 4.170 -0.000 0.000 0.290 135 I C 0.604 176.711 176.117 -0.017 0.000 1.016 135 I CA -0.184 61.109 61.300 -0.011 0.000 1.348 135 I CB 1.391 39.392 38.000 0.000 0.000 1.417 135 I HN 1.416 nan 8.210 nan 0.000 0.521 136 A N 3.839 126.650 122.820 -0.015 0.000 2.469 136 A HA 0.426 4.746 4.320 -0.000 0.000 0.299 136 A C 0.350 177.930 177.584 -0.007 0.000 1.098 136 A CA -0.649 51.370 52.037 -0.031 0.000 0.737 136 A CB 1.188 20.161 19.000 -0.045 0.000 1.312 136 A HN 0.820 nan 8.150 nan 0.000 0.414 137 D N 0.245 120.613 120.400 -0.053 0.000 2.123 137 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 137 D C 0.243 176.543 176.300 0.001 0.000 0.992 137 D CA 1.817 55.785 54.000 -0.052 0.000 0.833 137 D CB 0.085 40.649 40.800 -0.392 0.000 0.954 137 D HN 0.517 nan 8.370 nan 0.000 0.455 138 I N 2.010 122.554 120.570 -0.044 0.000 2.388 138 I HA 0.096 4.266 4.170 -0.000 0.000 0.281 138 I C -0.129 176.032 176.117 0.073 0.000 1.046 138 I CA -0.393 60.927 61.300 0.033 0.000 1.187 138 I CB 1.050 39.035 38.000 -0.025 0.000 1.351 138 I HN -0.276 nan 8.210 nan 0.000 0.472 139 M N 6.941 126.589 119.600 0.079 0.000 2.156 139 M HA 0.384 4.864 4.480 -0.000 0.000 0.345 139 M C -0.197 176.156 176.300 0.088 0.000 1.398 139 M CA 0.052 55.395 55.300 0.071 0.000 1.148 139 M CB 0.218 32.854 32.600 0.060 0.000 1.663 139 M HN 0.387 nan 8.290 nan 0.000 0.464 140 I N 2.964 123.557 120.570 0.039 0.000 2.385 140 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 140 I C 0.358 176.471 176.117 -0.007 0.000 0.988 140 I CA -0.293 60.994 61.300 -0.022 0.000 1.265 140 I CB 1.518 39.347 38.000 -0.285 0.000 1.388 140 I HN 0.735 nan 8.210 nan 0.000 0.480 141 S N 4.526 120.235 115.700 0.014 0.000 2.565 141 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 141 S C -1.156 173.373 174.600 -0.118 0.000 1.153 141 S CA -0.895 57.312 58.200 0.012 0.000 0.835 141 S CB 1.390 64.615 63.200 0.041 0.000 1.122 141 S HN 0.313 nan 8.310 nan 0.000 0.462 142 F N 0.723 120.716 119.950 0.072 0.000 2.444 142 F HA 0.805 5.332 4.527 0.000 0.000 0.342 142 F C 0.984 176.803 175.800 0.033 0.000 1.121 142 F CA 0.078 58.121 58.000 0.072 0.000 0.997 142 F CB 2.294 41.325 39.000 0.052 0.000 1.130 142 F HN 1.094 nan 8.300 nan 0.000 0.454 143 G N 2.809 111.689 108.800 0.133 0.000 2.695 143 G HA2 0.718 4.678 3.960 -0.000 0.000 0.290 143 G HA3 0.718 4.678 3.960 -0.000 0.000 0.290 143 G C -1.767 173.228 174.900 0.159 0.000 1.410 143 G CA -0.874 44.274 45.100 0.079 0.000 0.844 143 G HN 0.756 nan 8.290 nan 0.000 0.478 144 I N -2.470 118.233 120.570 0.221 0.000 2.689 144 I HA 0.711 4.881 4.170 -0.000 0.000 0.299 144 I C 0.148 176.479 176.117 0.356 0.000 1.059 144 I CA -1.000 60.477 61.300 0.294 0.000 1.055 144 I CB 2.320 40.425 38.000 0.174 0.000 1.243 144 I HN 0.570 nan 8.210 nan 0.000 0.425 145 K N 1.780 122.424 120.400 0.407 0.000 1.987 145 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 145 K C 0.003 176.800 176.600 0.329 0.000 1.587 145 K CA 1.038 57.509 56.287 0.307 0.000 0.589 145 K CB -1.129 31.487 32.500 0.194 0.000 0.682 145 K HN 0.858 nan 8.250 nan 0.000 0.876 146 E N 3.116 123.420 120.200 0.173 0.000 2.324 146 E HA 0.007 4.357 4.350 -0.000 0.000 0.271 146 E C 0.539 177.185 176.600 0.077 0.000 1.028 146 E CA 0.440 56.860 56.400 0.034 0.000 0.890 146 E CB 0.026 29.702 29.700 -0.040 0.000 1.004 146 E HN 0.606 nan 8.360 nan 0.000 0.431 147 H N 2.209 121.254 119.070 -0.042 0.000 2.904 147 H HA 0.299 4.855 4.556 -0.000 0.000 0.242 147 H C 0.707 176.015 175.328 -0.033 0.000 1.193 147 H CA 0.101 56.137 56.048 -0.019 0.000 0.946 147 H CB 0.116 29.892 29.762 0.022 0.000 2.135 147 H HN 0.613 nan 8.280 nan 0.000 0.652 148 G N 2.307 110.919 108.800 -0.313 0.000 2.143 148 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.175 148 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.175 148 G C -0.047 174.747 174.900 -0.177 0.000 1.004 148 G CA 0.274 45.248 45.100 -0.210 0.000 0.671 148 G HN 0.583 nan 8.290 nan 0.000 0.512 149 D N -1.848 118.340 120.400 -0.354 0.000 2.523 149 D HA 0.244 4.884 4.640 -0.000 0.000 0.269 149 D C 0.847 177.009 176.300 -0.230 0.000 1.374 149 D CA -0.504 53.360 54.000 -0.227 0.000 0.820 149 D CB -0.698 40.148 40.800 0.076 0.000 1.211 149 D HN 0.628 nan 8.370 nan 0.000 0.502 150 F N 0.328 120.101 119.950 -0.295 0.000 3.093 150 F HA -0.231 4.296 4.527 0.000 0.000 0.287 150 F C -0.711 174.789 175.800 -0.499 0.000 0.882 150 F CA 0.475 58.252 58.000 -0.372 0.000 1.063 150 F CB -2.459 36.293 39.000 -0.414 0.000 1.097 150 F HN 0.211 nan 8.300 nan 0.000 0.604 151 Y N -0.131 120.106 120.300 -0.107 0.000 2.477 151 Y HA 0.296 4.846 4.550 -0.000 0.000 0.340 151 Y C -1.867 173.949 175.900 -0.139 0.000 0.987 151 Y CA -2.329 55.692 58.100 -0.132 0.000 1.127 151 Y CB 0.551 38.859 38.460 -0.254 0.000 1.139 151 Y HN -0.113 nan 8.280 nan 0.000 0.637 152 P HA -0.088 nan 4.420 nan 0.000 0.267 152 P C -0.436 176.896 177.300 0.053 0.000 1.201 152 P CA 0.432 63.559 63.100 0.045 0.000 0.775 152 P CB 1.022 32.768 31.700 0.077 0.000 0.854 153 F N 1.181 121.309 119.950 0.296 0.000 2.378 153 F HA 0.159 4.686 4.527 -0.000 0.000 0.325 153 F C 1.374 177.255 175.800 0.135 0.000 1.097 153 F CA -0.257 57.864 58.000 0.201 0.000 1.079 153 F CB 0.379 39.464 39.000 0.141 0.000 1.240 153 F HN 0.286 nan 8.300 nan 0.000 0.519 154 D N -0.639 119.962 120.400 0.336 0.000 2.491 154 D HA 0.417 5.057 4.640 -0.000 0.000 0.228 154 D C 0.783 177.161 176.300 0.130 0.000 1.183 154 D CA 0.096 54.209 54.000 0.188 0.000 0.827 154 D CB -0.091 40.799 40.800 0.149 0.000 0.989 154 D HN 0.774 nan 8.370 nan 0.000 0.494 155 G N 0.540 109.421 108.800 0.135 0.000 2.642 155 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 155 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 155 G C -2.496 172.407 174.900 0.005 0.000 1.338 155 G CA -0.846 44.292 45.100 0.065 0.000 0.883 155 G HN 0.269 nan 8.290 nan 0.000 0.570 156 P HA 0.386 nan 4.420 nan 0.000 0.265 156 P C 0.674 177.947 177.300 -0.046 0.000 1.193 156 P CA 1.427 64.496 63.100 -0.052 0.000 0.765 156 P CB 0.833 32.512 31.700 -0.034 0.000 0.823 157 S N 1.176 116.820 115.700 -0.092 0.000 3.460 157 S HA -0.010 4.460 4.470 -0.000 0.000 0.637 157 S C 0.926 175.481 174.600 -0.075 0.000 2.505 157 S CA 1.373 59.521 58.200 -0.085 0.000 2.686 157 S CB -1.524 61.684 63.200 0.014 0.000 0.330 157 S HN 1.166 nan 8.310 nan 0.000 1.795 158 G N 0.108 108.884 108.800 -0.039 0.000 2.514 158 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 158 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 158 G C -0.256 174.633 174.900 -0.019 0.000 1.150 158 G CA 0.024 45.126 45.100 0.004 0.000 0.959 158 G HN 1.396 nan 8.290 nan 0.000 0.556 159 L N 1.682 122.940 121.223 0.059 0.000 2.455 159 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 159 L C 1.763 178.623 176.870 -0.016 0.000 1.174 159 L CA -0.244 54.664 54.840 0.113 0.000 0.869 159 L CB 0.549 42.796 42.059 0.313 0.000 1.130 159 L HN 0.509 nan 8.230 nan 0.000 0.474 160 L N 3.056 124.233 121.223 -0.078 0.000 2.362 160 L HA 0.467 4.807 4.340 -0.000 0.000 0.204 160 L C 0.666 177.492 176.870 -0.074 0.000 1.060 160 L CA 0.302 55.022 54.840 -0.200 0.000 0.827 160 L CB 0.019 41.904 42.059 -0.288 0.000 1.027 160 L HN 0.783 nan 8.230 nan 0.000 0.474 161 A N -0.582 122.250 122.820 0.019 0.000 2.581 161 A HA 0.531 4.851 4.320 -0.000 0.000 0.294 161 A C -1.570 175.992 177.584 -0.036 0.000 1.035 161 A CA -0.646 51.325 52.037 -0.111 0.000 0.684 161 A CB 0.714 19.447 19.000 -0.446 0.000 1.282 161 A HN 0.327 nan 8.150 nan 0.000 0.417 162 H N -0.140 118.869 119.070 -0.102 0.000 2.894 162 H HA 0.880 5.436 4.556 -0.000 0.000 0.367 162 H C -0.676 174.318 175.328 -0.557 0.000 1.144 162 H CA -0.451 55.435 56.048 -0.268 0.000 1.180 162 H CB 1.840 31.440 29.762 -0.270 0.000 1.758 162 H HN 1.439 nan 8.280 nan 0.000 0.541 163 A N 2.422 125.016 122.820 -0.376 0.000 2.423 163 A HA 0.639 4.959 4.320 -0.000 0.000 0.304 163 A C -1.664 175.599 177.584 -0.535 0.000 1.104 163 A CA -0.749 50.999 52.037 -0.481 0.000 0.757 163 A CB 1.387 20.311 19.000 -0.127 0.000 1.313 163 A HN 0.419 nan 8.150 nan 0.000 0.423 164 F N 1.397 121.301 119.950 -0.076 0.000 2.422 164 F HA 0.536 5.063 4.527 -0.000 0.000 0.333 164 F C -1.819 173.922 175.800 -0.098 0.000 1.095 164 F CA -2.578 55.335 58.000 -0.144 0.000 1.038 164 F CB 1.046 39.995 39.000 -0.087 0.000 1.156 164 F HN 0.303 nan 8.300 nan 0.000 0.483 165 P HA 0.093 nan 4.420 nan 0.000 0.271 165 P C -2.666 174.605 177.300 -0.048 0.000 1.233 165 P CA -1.161 61.867 63.100 -0.120 0.000 0.789 165 P CB -0.192 31.196 31.700 -0.521 0.000 0.951 166 P HA 0.157 nan 4.420 nan 0.000 0.264 166 P C 0.338 177.274 177.300 -0.607 0.000 1.173 166 P CA 1.280 64.019 63.100 -0.602 0.000 0.761 166 P CB -0.164 31.011 31.700 -0.874 0.000 0.794 167 G N 1.943 110.244 108.800 -0.832 0.000 2.350 167 G HA2 0.252 4.212 3.960 -0.000 0.000 0.304 167 G HA3 0.252 4.212 3.960 -0.000 0.000 0.304 167 G C -3.361 171.405 174.900 -0.223 0.000 1.421 167 G CA -0.899 43.944 45.100 -0.430 0.000 0.934 167 G HN 0.377 nan 8.290 nan 0.000 0.632 168 P HA 0.203 nan 4.420 nan 0.000 0.274 168 P C 0.611 177.948 177.300 0.062 0.000 1.246 168 P CA 0.257 63.368 63.100 0.019 0.000 0.795 168 P CB 0.767 32.468 31.700 0.003 0.000 1.006 169 N N -0.279 118.470 118.700 0.082 0.000 1.293 169 N HA -0.310 4.430 4.740 -0.000 0.000 0.140 169 N C 1.258 176.819 175.510 0.086 0.000 0.753 169 N CA 1.720 54.810 53.050 0.067 0.000 0.979 169 N CB -1.938 36.605 38.487 0.093 0.000 1.228 169 N HN 0.509 nan 8.380 nan 0.000 0.509 170 Y N 2.094 122.420 120.300 0.043 0.000 2.384 170 Y HA -0.010 4.540 4.550 -0.000 0.000 0.289 170 Y C 2.046 178.051 175.900 0.174 0.000 1.152 170 Y CA 1.381 59.525 58.100 0.074 0.000 1.258 170 Y CB -0.656 37.682 38.460 -0.204 0.000 0.979 170 Y HN 0.490 nan 8.280 nan 0.000 0.549 171 G N -0.675 108.258 108.800 0.220 0.000 2.321 171 G HA2 0.298 4.258 3.960 -0.000 0.000 0.237 171 G HA3 0.298 4.258 3.960 -0.000 0.000 0.237 171 G C 1.184 176.316 174.900 0.386 0.000 1.282 171 G CA 0.345 45.566 45.100 0.201 0.000 0.886 171 G HN 0.667 nan 8.290 nan 0.000 0.528 172 G N 2.273 111.335 108.800 0.438 0.000 2.458 172 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.237 172 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.237 172 G C 0.423 175.492 174.900 0.282 0.000 1.113 172 G CA 0.542 45.952 45.100 0.517 0.000 0.655 172 G HN 0.883 nan 8.290 nan 0.000 0.513 173 D N 1.686 122.246 120.400 0.267 0.000 2.515 173 D HA 0.494 5.134 4.640 -0.000 0.000 0.232 173 D C 0.573 176.802 176.300 -0.119 0.000 1.157 173 D CA 1.362 55.439 54.000 0.127 0.000 0.871 173 D CB 0.899 41.822 40.800 0.207 0.000 1.200 173 D HN 1.095 nan 8.370 nan 0.000 0.466 174 A N 2.384 125.124 122.820 -0.133 0.000 2.356 174 A HA 0.556 4.876 4.320 -0.000 0.000 0.310 174 A C -1.054 176.374 177.584 -0.260 0.000 1.075 174 A CA -0.667 51.187 52.037 -0.305 0.000 0.746 174 A CB 0.965 19.904 19.000 -0.101 0.000 1.221 174 A HN 0.691 nan 8.150 nan 0.000 0.443 175 H N 0.587 119.335 119.070 -0.536 0.000 2.529 175 H HA 0.540 5.096 4.556 0.000 0.000 0.348 175 H C -1.637 173.309 175.328 -0.637 0.000 1.079 175 H CA -0.459 55.334 56.048 -0.424 0.000 1.198 175 H CB 1.886 31.484 29.762 -0.274 0.000 1.521 175 H HN 0.577 nan 8.280 nan 0.000 0.514 176 F N 1.221 120.982 119.950 -0.315 0.000 2.444 176 F HA 0.087 4.614 4.527 0.000 0.000 0.342 176 F C 0.411 175.979 175.800 -0.387 0.000 1.121 176 F CA -0.984 56.758 58.000 -0.428 0.000 0.997 176 F CB 1.220 39.681 39.000 -0.898 0.000 1.130 176 F HN 0.519 nan 8.300 nan 0.000 0.454 177 D N 2.542 122.546 120.400 -0.661 0.000 2.389 177 D HA -0.095 4.545 4.640 -0.000 0.000 0.263 177 D C 0.598 176.921 176.300 0.038 0.000 1.255 177 D CA 0.584 54.005 54.000 -0.965 0.000 0.914 177 D CB 0.582 40.728 40.800 -1.090 0.000 1.116 177 D HN 0.630 nan 8.370 nan 0.000 0.502 178 D N 2.378 122.857 120.400 0.133 0.000 2.352 178 D HA -0.067 4.573 4.640 -0.000 0.000 0.232 178 D C 0.713 177.080 176.300 0.111 0.000 1.055 178 D CA 0.253 54.435 54.000 0.304 0.000 0.891 178 D CB 0.359 41.318 40.800 0.265 0.000 0.897 178 D HN 0.278 nan 8.370 nan 0.000 0.529 179 D N -0.141 120.256 120.400 -0.004 0.000 2.333 179 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 179 D C 0.403 176.619 176.300 -0.141 0.000 0.984 179 D CA 0.462 54.433 54.000 -0.047 0.000 0.873 179 D CB 0.311 41.096 40.800 -0.025 0.000 0.935 179 D HN 0.304 nan 8.370 nan 0.000 0.521 180 E N 0.075 120.108 120.200 -0.278 0.000 2.312 180 E HA 0.213 4.563 4.350 -0.000 0.000 0.259 180 E C -0.086 176.173 176.600 -0.569 0.000 1.122 180 E CA -0.043 56.066 56.400 -0.485 0.000 0.922 180 E CB 0.594 29.755 29.700 -0.899 0.000 1.109 180 E HN -0.169 nan 8.360 nan 0.000 0.442 181 T N 1.561 115.820 114.554 -0.491 0.000 2.811 181 T HA 0.233 4.583 4.350 -0.000 0.000 0.309 181 T C -0.469 173.994 174.700 -0.395 0.000 1.005 181 T CA -0.454 61.433 62.100 -0.356 0.000 0.955 181 T CB -0.256 68.486 68.868 -0.209 0.000 0.970 181 T HN 0.198 nan 8.240 nan 0.000 0.496 182 W N 3.101 124.395 121.300 -0.010 0.000 2.287 182 W HA 0.458 5.118 4.660 -0.000 0.000 0.313 182 W C 1.117 177.603 176.519 -0.056 0.000 1.267 182 W CA -0.643 56.691 57.345 -0.018 0.000 1.201 182 W CB 0.718 30.160 29.460 -0.030 0.000 1.196 182 W HN 0.630 nan 8.180 nan 0.000 0.536 183 T N -1.762 112.922 114.554 0.217 0.000 2.716 183 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 183 T C 0.182 174.942 174.700 0.099 0.000 1.052 183 T CA -0.885 61.271 62.100 0.093 0.000 1.024 183 T CB 1.600 70.478 68.868 0.015 0.000 1.349 183 T HN 0.132 nan 8.240 nan 0.000 0.525 184 S N -0.030 115.703 115.700 0.056 0.000 2.603 184 S HA 0.359 4.829 4.470 -0.000 0.000 0.232 184 S C 0.926 175.579 174.600 0.087 0.000 1.016 184 S CA -0.057 58.180 58.200 0.061 0.000 0.976 184 S CB -0.080 63.128 63.200 0.013 0.000 0.921 184 S HN 0.902 nan 8.310 nan 0.000 0.516 185 S N 1.332 117.068 115.700 0.060 0.000 3.362 185 S HA 0.420 4.890 4.470 -0.000 0.000 0.235 185 S C 1.266 175.788 174.600 -0.130 0.000 1.026 185 S CA 0.254 58.468 58.200 0.023 0.000 1.257 185 S CB 0.329 63.503 63.200 -0.043 0.000 1.187 185 S HN 0.222 nan 8.310 nan 0.000 0.660 186 S N -0.031 115.422 115.700 -0.412 0.000 2.497 186 S HA 0.194 4.664 4.470 -0.000 0.000 0.218 186 S C 0.486 174.825 174.600 -0.434 0.000 1.023 186 S CA -0.263 57.434 58.200 -0.838 0.000 0.913 186 S CB -0.807 61.811 63.200 -0.971 0.000 0.800 186 S HN 0.835 nan 8.310 nan 0.000 0.505 187 K N 1.500 121.734 120.400 -0.277 0.000 2.326 187 K HA 0.563 4.883 4.320 -0.000 0.000 0.275 187 K C 1.091 177.533 176.600 -0.265 0.000 1.018 187 K CA 0.080 56.224 56.287 -0.238 0.000 0.962 187 K CB 0.145 32.544 32.500 -0.168 0.000 0.953 187 K HN 0.336 nan 8.250 nan 0.000 0.475 188 G N 1.643 110.234 108.800 -0.348 0.000 2.550 188 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.277 188 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.277 188 G C -1.134 173.309 174.900 -0.763 0.000 1.190 188 G CA 0.231 45.055 45.100 -0.460 0.000 0.971 188 G HN 0.678 nan 8.290 nan 0.000 0.559 189 Y N 0.974 121.059 120.300 -0.359 0.000 2.376 189 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 189 Y C 0.587 176.526 175.900 0.064 0.000 0.965 189 Y CA -0.757 57.128 58.100 -0.359 0.000 1.078 189 Y CB 1.725 39.776 38.460 -0.680 0.000 1.193 189 Y HN 0.567 nan 8.280 nan 0.000 0.452 190 N N 4.940 123.864 118.700 0.373 0.000 2.406 190 N HA 0.004 4.744 4.740 -0.000 0.000 0.265 190 N C 1.132 176.905 175.510 0.437 0.000 1.203 190 N CA 0.257 53.563 53.050 0.427 0.000 0.945 190 N CB 0.577 39.381 38.487 0.529 0.000 1.165 190 N HN 0.918 nan 8.380 nan 0.000 0.485 191 L N 4.167 125.616 121.223 0.376 0.000 1.991 191 L HA -0.280 4.060 4.340 -0.000 0.000 0.221 191 L C 2.002 178.826 176.870 -0.076 0.000 1.079 191 L CA 1.880 56.736 54.840 0.027 0.000 0.778 191 L CB -0.474 41.443 42.059 -0.236 0.000 0.893 191 L HN 0.570 nan 8.230 nan 0.000 0.437 192 F N 0.365 120.217 119.950 -0.163 0.000 2.063 192 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 192 F C 2.187 177.870 175.800 -0.195 0.000 1.109 192 F CA 1.920 59.794 58.000 -0.210 0.000 1.212 192 F CB -0.597 38.292 39.000 -0.185 0.000 0.973 192 F HN -0.013 nan 8.300 nan 0.000 0.480 193 L N -0.461 120.490 121.223 -0.454 0.000 1.994 193 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 193 L C 2.478 179.209 176.870 -0.232 0.000 1.071 193 L CA 1.420 55.922 54.840 -0.562 0.000 0.745 193 L CB -1.068 40.895 42.059 -0.160 0.000 0.892 193 L HN 0.071 nan 8.230 nan 0.000 0.431 194 V N 0.300 120.261 119.914 0.078 0.000 2.255 194 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 194 V C 2.797 178.913 176.094 0.037 0.000 1.051 194 V CA 1.981 64.386 62.300 0.174 0.000 1.018 194 V CB -1.062 30.987 31.823 0.377 0.000 0.641 194 V HN 0.513 nan 8.190 nan 0.000 0.445 195 A N -0.078 122.696 122.820 -0.077 0.000 1.948 195 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 195 A C 2.409 179.510 177.584 -0.805 0.000 1.177 195 A CA 2.323 54.118 52.037 -0.403 0.000 0.636 195 A CB -0.809 17.926 19.000 -0.442 0.000 0.815 195 A HN 0.628 nan 8.150 nan 0.000 0.449 196 A N -1.043 121.459 122.820 -0.531 0.000 1.933 196 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 196 A C 1.983 179.623 177.584 0.093 0.000 1.175 196 A CA 2.086 53.929 52.037 -0.323 0.000 0.628 196 A CB -0.819 17.757 19.000 -0.708 0.000 0.814 196 A HN 0.803 nan 8.150 nan 0.000 0.444 197 H N -0.176 118.845 119.070 -0.083 0.000 2.256 197 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 197 H C 2.021 177.335 175.328 -0.023 0.000 1.071 197 H CA 1.917 57.987 56.048 0.036 0.000 1.280 197 H CB -0.025 29.756 29.762 0.033 0.000 1.370 197 H HN 0.340 nan 8.280 nan 0.000 0.490 198 E N 0.122 120.352 120.200 0.049 0.000 2.147 198 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 198 E C 2.082 178.715 176.600 0.056 0.000 1.005 198 E CA 0.963 57.371 56.400 0.012 0.000 0.810 198 E CB -0.430 29.141 29.700 -0.215 0.000 0.736 198 E HN 0.520 nan 8.360 nan 0.000 0.460 199 F N 0.404 120.316 119.950 -0.063 0.000 2.407 199 F HA 0.063 4.590 4.527 -0.000 0.000 0.299 199 F C 2.428 178.003 175.800 -0.376 0.000 1.097 199 F CA 0.654 58.561 58.000 -0.154 0.000 1.422 199 F CB -1.341 37.530 39.000 -0.215 0.000 1.067 199 F HN 0.038 nan 8.300 nan 0.000 0.539 200 G N -0.392 108.219 108.800 -0.315 0.000 2.418 200 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 200 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 200 G C 1.655 176.341 174.900 -0.357 0.000 1.158 200 G CA 0.881 45.512 45.100 -0.782 0.000 0.771 200 G HN 0.312 nan 8.290 nan 0.000 0.545 201 H N 1.086 120.104 119.070 -0.087 0.000 2.293 201 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 201 H C 3.041 178.440 175.328 0.120 0.000 1.082 201 H CA 1.474 57.570 56.048 0.080 0.000 1.308 201 H CB -0.737 29.054 29.762 0.048 0.000 1.375 201 H HN 0.268 nan 8.280 nan 0.000 0.495 202 S N 0.561 116.408 115.700 0.245 0.000 2.461 202 S HA -0.120 4.350 4.470 -0.000 0.000 0.246 202 S C 2.108 176.956 174.600 0.414 0.000 1.007 202 S CA 0.875 59.252 58.200 0.295 0.000 0.976 202 S CB -0.198 63.157 63.200 0.257 0.000 0.763 202 S HN 0.291 nan 8.310 nan 0.000 0.508 203 L N -0.802 120.571 121.223 0.251 0.000 2.664 203 L HA 0.340 4.680 4.340 -0.000 0.000 0.233 203 L C 1.669 178.769 176.870 0.383 0.000 1.113 203 L CA 0.429 55.476 54.840 0.346 0.000 0.896 203 L CB 0.276 42.350 42.059 0.024 0.000 1.163 203 L HN 0.456 nan 8.230 nan 0.000 0.497 204 G N 0.068 109.049 108.800 0.303 0.000 2.227 204 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.168 204 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.168 204 G C 0.036 175.139 174.900 0.338 0.000 1.006 204 G CA -0.646 44.655 45.100 0.335 0.000 0.684 204 G HN 0.070 nan 8.290 nan 0.000 0.489 205 L N 1.437 122.768 121.223 0.179 0.000 2.326 205 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 205 L C 0.555 177.359 176.870 -0.110 0.000 1.092 205 L CA -0.710 54.129 54.840 -0.003 0.000 0.810 205 L CB 1.155 43.160 42.059 -0.089 0.000 1.153 205 L HN 0.151 nan 8.230 nan 0.000 0.439 206 D N 0.128 120.220 120.400 -0.513 0.000 2.530 206 D HA 0.204 4.844 4.640 -0.000 0.000 0.282 206 D C -0.323 175.898 176.300 -0.133 0.000 1.204 206 D CA -0.408 53.139 54.000 -0.755 0.000 1.093 206 D CB 0.589 40.671 40.800 -1.198 0.000 1.154 206 D HN 0.386 nan 8.370 nan 0.000 0.593 207 H N -0.553 118.483 119.070 -0.057 0.000 2.683 207 H HA 0.290 4.846 4.556 -0.000 0.000 0.339 207 H C -0.109 175.226 175.328 0.013 0.000 1.081 207 H CA -0.419 55.646 56.048 0.029 0.000 1.432 207 H CB 0.992 30.777 29.762 0.038 0.000 1.462 207 H HN 0.037 nan 8.280 nan 0.000 0.557 208 S N 1.884 117.715 115.700 0.219 0.000 2.562 208 S HA 0.087 4.557 4.470 -0.000 0.000 0.275 208 S C 0.909 175.633 174.600 0.207 0.000 1.281 208 S CA -0.838 57.486 58.200 0.207 0.000 1.045 208 S CB 0.841 64.200 63.200 0.265 0.000 0.962 208 S HN 0.687 nan 8.310 nan 0.000 0.503 209 K N 1.557 122.067 120.400 0.183 0.000 2.426 209 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 209 K C -0.070 176.761 176.600 0.385 0.000 1.028 209 K CA 0.137 56.548 56.287 0.206 0.000 1.047 209 K CB 0.087 32.656 32.500 0.115 0.000 0.821 209 K HN 0.550 nan 8.250 nan 0.000 0.513 210 D N 2.108 122.711 120.400 0.339 0.000 2.344 210 D HA 0.011 4.651 4.640 -0.000 0.000 0.253 210 D C -1.675 174.685 176.300 0.099 0.000 1.255 210 D CA -2.327 51.799 54.000 0.211 0.000 0.894 210 D CB 1.191 42.076 40.800 0.141 0.000 1.067 210 D HN -0.023 nan 8.370 nan 0.000 0.492 211 P HA -0.039 nan 4.420 nan 0.000 0.240 211 P C 0.816 177.697 177.300 -0.697 0.000 1.186 211 P CA 0.448 62.741 63.100 -1.346 0.000 0.755 211 P CB 0.185 31.395 31.700 -0.816 0.000 0.870 212 G N -1.083 107.539 108.800 -0.298 0.000 3.062 212 G HA2 0.373 4.333 3.960 -0.000 0.000 0.228 212 G HA3 0.373 4.333 3.960 -0.000 0.000 0.228 212 G C 0.494 175.362 174.900 -0.054 0.000 1.094 212 G CA 0.211 45.214 45.100 -0.161 0.000 0.782 212 G HN 0.426 nan 8.290 nan 0.000 0.541 213 A N 0.417 123.254 122.820 0.029 0.000 2.354 213 A HA 0.547 4.867 4.320 -0.000 0.000 0.269 213 A C 1.241 178.940 177.584 0.193 0.000 1.109 213 A CA -0.536 51.582 52.037 0.136 0.000 0.800 213 A CB 0.860 19.988 19.000 0.214 0.000 1.045 213 A HN 0.387 nan 8.150 nan 0.000 0.489 214 L N 2.025 123.362 121.223 0.189 0.000 2.265 214 L HA -0.037 4.303 4.340 -0.000 0.000 0.215 214 L C 1.323 178.423 176.870 0.382 0.000 1.117 214 L CA 1.757 56.734 54.840 0.229 0.000 0.782 214 L CB -0.288 41.873 42.059 0.170 0.000 0.914 214 L HN 0.637 nan 8.230 nan 0.000 0.441 215 M N -0.781 119.021 119.600 0.337 0.000 2.626 215 M HA 0.163 4.643 4.480 -0.000 0.000 0.262 215 M C -0.201 176.324 176.300 0.376 0.000 1.256 215 M CA -0.455 55.024 55.300 0.298 0.000 0.981 215 M CB -1.188 31.489 32.600 0.128 0.000 1.492 215 M HN 0.084 nan 8.290 nan 0.000 0.474 216 F N 3.630 123.689 119.950 0.182 0.000 2.412 216 F HA 0.311 4.838 4.527 -0.000 0.000 0.348 216 F C -1.187 174.561 175.800 -0.086 0.000 1.102 216 F CA -1.640 56.387 58.000 0.045 0.000 1.196 216 F CB 1.114 40.133 39.000 0.031 0.000 1.144 216 F HN 0.044 nan 8.300 nan 0.000 0.541 217 P HA -0.081 nan 4.420 nan 0.000 0.236 217 P C -0.170 176.975 177.300 -0.258 0.000 1.172 217 P CA 1.058 63.744 63.100 -0.689 0.000 0.759 217 P CB 0.046 31.297 31.700 -0.748 0.000 0.843 218 I N 0.099 120.667 120.570 -0.003 0.000 2.404 218 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 218 I C 0.181 176.423 176.117 0.209 0.000 0.992 218 I CA -1.963 59.440 61.300 0.172 0.000 1.149 218 I CB 0.761 38.952 38.000 0.320 0.000 1.315 218 I HN -0.108 nan 8.210 nan 0.000 0.446 219 Y N 5.696 126.039 120.300 0.071 0.000 2.411 219 Y HA 0.322 4.872 4.550 -0.000 0.000 0.333 219 Y C 0.307 176.278 175.900 0.117 0.000 1.186 219 Y CA 0.557 58.711 58.100 0.090 0.000 1.381 219 Y CB 0.798 39.354 38.460 0.160 0.000 1.273 219 Y HN 0.637 nan 8.280 nan 0.000 0.546 220 T N 6.678 120.835 114.554 -0.662 0.000 3.483 220 T HA 0.171 4.521 4.350 -0.000 0.000 0.329 220 T C -1.806 172.543 174.700 -0.585 0.000 1.014 220 T CA -0.527 61.301 62.100 -0.453 0.000 1.056 220 T CB -0.195 68.569 68.868 -0.174 0.000 1.090 220 T HN 0.604 nan 8.240 nan 0.000 0.460 221 Y N 4.912 124.889 120.300 -0.538 0.000 2.411 221 Y HA 0.503 5.053 4.550 0.000 0.000 0.333 221 Y C 0.836 176.665 175.900 -0.119 0.000 1.186 221 Y CA 0.587 58.517 58.100 -0.283 0.000 1.381 221 Y CB 0.744 39.161 38.460 -0.072 0.000 1.273 221 Y HN 0.859 nan 8.280 nan 0.000 0.546 227 F N 5.929 125.707 119.950 -0.288 0.000 2.421 227 F HA 0.568 5.095 4.527 0.000 0.000 0.358 227 F C -0.061 175.635 175.800 -0.173 0.000 1.115 227 F CA -0.132 57.786 58.000 -0.136 0.000 1.160 227 F CB 0.505 39.531 39.000 0.043 0.000 1.123 227 F HN 0.619 nan 8.300 nan 0.000 0.508 228 M N 7.005 126.105 119.600 -0.832 0.000 2.088 228 M HA 0.518 4.998 4.480 -0.000 0.000 0.346 228 M C -1.357 174.399 176.300 -0.907 0.000 1.111 228 M CA -1.028 53.910 55.300 -0.604 0.000 1.017 228 M CB 0.679 nan 32.600 nan 0.000 1.568 228 M HN 0.726 nan 8.290 nan 0.000 0.445 229 L N 6.760 127.645 121.223 -0.563 0.000 2.534 229 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 229 L C -2.129 174.594 176.870 -0.245 0.000 1.178 229 L CA -1.105 53.519 54.840 -0.361 0.000 0.907 229 L CB 0.241 42.165 42.059 -0.224 0.000 1.164 229 L HN 0.647 nan 8.230 nan 0.000 0.482 230 P HA -0.003 nan 4.420 nan 0.000 0.267 230 P C 0.049 177.322 177.300 -0.045 0.000 1.195 230 P CA -0.084 62.956 63.100 -0.100 0.000 0.773 230 P CB 0.555 32.229 31.700 -0.044 0.000 0.837 231 D N 0.522 120.909 120.400 -0.022 0.000 2.092 231 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 231 D C 1.516 177.844 176.300 0.046 0.000 0.994 231 D CA 1.298 55.304 54.000 0.009 0.000 0.828 231 D CB -0.606 40.203 40.800 0.015 0.000 0.963 231 D HN 0.534 nan 8.370 nan 0.000 0.450 232 D N 0.779 121.226 120.400 0.078 0.000 2.133 232 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 232 D C 1.162 177.531 176.300 0.115 0.000 1.001 232 D CA 1.208 55.297 54.000 0.147 0.000 0.844 232 D CB -0.045 40.862 40.800 0.178 0.000 0.944 232 D HN 0.238 nan 8.370 nan 0.000 0.447 233 D N 0.078 120.544 120.400 0.111 0.000 2.144 233 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 233 D C 2.316 178.693 176.300 0.128 0.000 0.984 233 D CA 0.622 54.719 54.000 0.161 0.000 0.834 233 D CB 0.005 40.894 40.800 0.149 0.000 0.955 233 D HN 0.233 nan 8.370 nan 0.000 0.465 234 V N 1.807 121.754 119.914 0.055 0.000 2.407 234 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 234 V C 2.579 178.673 176.094 -0.001 0.000 1.055 234 V CA 1.373 63.703 62.300 0.049 0.000 1.049 234 V CB -0.416 31.421 31.823 0.023 0.000 0.662 234 V HN 0.160 nan 8.190 nan 0.000 0.455 235 Q N 0.358 120.119 119.800 -0.064 0.000 2.079 235 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 235 Q C 2.397 178.041 176.000 -0.594 0.000 0.974 235 Q CA 1.803 57.507 55.803 -0.165 0.000 0.840 235 Q CB -0.853 27.892 28.738 0.011 0.000 0.898 235 Q HN 0.661 nan 8.270 nan 0.000 0.430 236 G N 2.349 110.630 108.800 -0.865 0.000 2.639 236 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 236 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 236 G C 1.504 176.193 174.900 -0.353 0.000 1.267 236 G CA 1.597 46.066 45.100 -1.053 0.000 0.801 236 G HN 0.410 nan 8.290 nan 0.000 0.592 237 I N -0.355 120.206 120.570 -0.015 0.000 2.286 237 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 237 I C 2.510 178.745 176.117 0.198 0.000 1.115 237 I CA 1.272 62.684 61.300 0.187 0.000 1.392 237 I CB -1.160 37.050 38.000 0.350 0.000 1.065 237 I HN 0.249 nan 8.210 nan 0.000 0.418 238 Q N 1.130 120.993 119.800 0.105 0.000 2.226 238 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 238 Q C 2.320 178.354 176.000 0.058 0.000 0.975 238 Q CA 1.740 57.606 55.803 0.104 0.000 0.866 238 Q CB -0.336 28.445 28.738 0.072 0.000 0.915 238 Q HN 0.811 nan 8.270 nan 0.000 0.440 239 S N -0.475 115.223 115.700 -0.004 0.000 2.515 239 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 239 S C 1.581 176.179 174.600 -0.002 0.000 0.987 239 S CA 0.508 58.726 58.200 0.030 0.000 0.936 239 S CB 0.132 63.394 63.200 0.103 0.000 0.766 239 S HN 0.142 nan 8.310 nan 0.000 0.528 240 L N -0.957 120.233 121.223 -0.054 0.000 2.349 240 L HA 0.432 4.772 4.340 -0.000 0.000 0.200 240 L C 1.454 178.089 176.870 -0.392 0.000 1.064 240 L CA 1.163 55.843 54.840 -0.267 0.000 0.821 240 L CB -0.410 41.404 42.059 -0.409 0.000 1.027 240 L HN 0.295 nan 8.230 nan 0.000 0.476 241 Y N -0.921 119.416 120.300 0.062 0.000 2.430 241 Y HA 0.593 5.143 4.550 0.000 0.000 0.248 241 Y C 1.321 177.254 175.900 0.055 0.000 1.108 241 Y CA 0.042 58.181 58.100 0.064 0.000 1.264 241 Y CB 0.170 38.676 38.460 0.077 0.000 1.172 241 Y HN 0.096 nan 8.280 nan 0.000 0.520 242 G N 1.266 110.172 108.800 0.176 0.000 2.757 242 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.638 242 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.638 242 G C -2.781 172.196 174.900 0.128 0.000 1.344 242 G CA -0.884 44.290 45.100 0.122 0.000 0.855 242 G HN 0.001 nan 8.290 nan 0.000 0.537 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.151 63.100 0.085 0.000 0.800 243 P CB 0.000 31.738 31.700 0.064 0.000 0.726