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 2d1o_1_B 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 QSLYGPPP 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 0.000 175.813 175.800 0.021 0.000 0.967 83 F CA 0.000 58.023 58.000 0.038 0.000 1.383 83 F CB 0.000 39.027 39.000 0.045 0.000 1.145 84 R N 0.677 121.373 120.500 0.326 0.000 2.604 84 R HA 0.658 4.995 4.340 -0.004 0.000 0.270 84 R C -1.427 174.975 176.300 0.170 0.000 1.052 84 R CA -0.159 56.050 56.100 0.182 0.000 0.902 84 R CB 2.305 32.664 30.300 0.099 0.000 1.233 84 R HN 1.139 nan 8.270 nan 0.000 0.455 85 T N -0.378 114.243 114.554 0.111 0.000 2.937 85 T HA 0.552 4.899 4.350 -0.004 0.000 0.283 85 T C -0.070 174.547 174.700 -0.139 0.000 1.012 85 T CA -0.587 61.503 62.100 -0.016 0.000 0.997 85 T CB 0.695 69.599 68.868 0.059 0.000 1.136 85 T HN 0.200 nan 8.240 nan 0.000 0.551 86 F N 1.279 121.207 119.950 -0.036 0.000 2.380 86 F HA 0.451 4.975 4.527 -0.005 0.000 0.325 86 F C -1.963 173.750 175.800 -0.144 0.000 1.136 86 F CA -2.122 55.766 58.000 -0.187 0.000 1.171 86 F CB -0.099 38.765 39.000 -0.227 0.000 1.230 86 F HN 0.349 nan 8.300 nan 0.000 0.554 87 P HA 0.148 nan 4.420 nan 0.000 0.264 87 P C 0.523 177.815 177.300 -0.014 0.000 1.193 87 P CA 1.191 64.283 63.100 -0.014 0.000 0.763 87 P CB 0.423 32.095 31.700 -0.048 0.000 0.810 88 G N 3.549 112.338 108.800 -0.018 0.000 2.199 88 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.254 88 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.254 88 G C 0.522 175.407 174.900 -0.025 0.000 0.982 88 G CA -0.051 45.031 45.100 -0.029 0.000 0.632 88 G HN 0.623 nan 8.290 nan 0.000 0.529 89 I N -0.449 120.120 120.570 -0.002 0.000 6.992 89 I HA -0.162 4.005 4.170 -0.004 0.000 0.126 89 I C -1.854 174.242 176.117 -0.036 0.000 1.809 89 I CA 0.279 61.577 61.300 -0.003 0.000 2.121 89 I CB -1.421 36.570 38.000 -0.015 0.000 3.531 89 I HN 0.212 nan 8.210 nan 0.000 0.194 90 P HA 0.323 nan 4.420 nan 0.000 0.271 90 P C -0.489 176.728 177.300 -0.139 0.000 1.216 90 P CA 0.069 63.097 63.100 -0.120 0.000 0.776 90 P CB 0.831 32.419 31.700 -0.186 0.000 0.881 91 K N 0.843 121.135 120.400 -0.180 0.000 2.568 91 K HA 0.403 4.720 4.320 -0.004 0.000 0.273 91 K C -1.411 175.146 176.600 -0.070 0.000 0.951 91 K CA -1.083 55.127 56.287 -0.128 0.000 0.854 91 K CB 0.720 33.126 32.500 -0.157 0.000 1.424 91 K HN 0.168 nan 8.250 nan 0.000 0.427 92 W N 1.213 122.674 121.300 0.269 0.000 2.158 92 W HA 0.241 4.898 4.660 -0.005 0.000 0.339 92 W C 0.798 177.426 176.519 0.182 0.000 1.294 92 W CA -0.382 57.070 57.345 0.179 0.000 1.231 92 W CB 0.436 29.963 29.460 0.112 0.000 1.143 92 W HN 0.525 nan 8.180 nan 0.000 0.571 93 R N 1.866 122.574 120.500 0.346 0.000 2.702 93 R HA 0.151 4.488 4.340 -0.004 0.000 0.314 93 R C -0.775 175.636 176.300 0.186 0.000 1.152 93 R CA -0.201 56.029 56.100 0.217 0.000 1.097 93 R CB -0.473 29.909 30.300 0.138 0.000 1.343 93 R HN 0.439 nan 8.270 nan 0.000 0.575 94 K N -3.337 117.185 120.400 0.203 0.000 2.578 94 K HA 0.194 4.512 4.320 -0.004 0.000 0.269 94 K C 0.127 176.742 176.600 0.025 0.000 0.941 94 K CA -0.633 55.716 56.287 0.104 0.000 0.847 94 K CB 1.144 33.694 32.500 0.084 0.000 1.397 94 K HN -0.056 nan 8.250 nan 0.000 0.422 95 T N -2.635 111.911 114.554 -0.014 0.000 3.067 95 T HA -0.051 4.297 4.350 -0.004 0.000 0.261 95 T C 0.474 175.050 174.700 -0.206 0.000 1.110 95 T CA 0.587 62.615 62.100 -0.119 0.000 1.113 95 T CB -0.290 68.541 68.868 -0.062 0.000 0.917 95 T HN 0.655 nan 8.240 nan 0.000 0.499 96 H N 1.040 119.985 119.070 -0.208 0.000 2.597 96 H HA 0.575 5.128 4.556 -0.004 0.000 0.303 96 H C -0.977 174.201 175.328 -0.251 0.000 1.057 96 H CA -0.861 55.049 56.048 -0.231 0.000 1.261 96 H CB 0.270 29.956 29.762 -0.127 0.000 1.397 96 H HN 0.270 nan 8.280 nan 0.000 0.461 97 L N 3.872 124.764 121.223 -0.551 0.000 2.330 97 L HA 0.389 4.727 4.340 -0.004 0.000 0.271 97 L C 0.507 177.282 176.870 -0.158 0.000 1.013 97 L CA -0.951 53.669 54.840 -0.367 0.000 0.816 97 L CB 2.149 43.922 42.059 -0.477 0.000 1.287 97 L HN 0.607 nan 8.230 nan 0.000 0.435 98 T N -1.639 112.895 114.554 -0.034 0.000 2.885 98 T HA 0.685 5.033 4.350 -0.004 0.000 0.285 98 T C -0.838 173.941 174.700 0.132 0.000 1.019 98 T CA -0.621 61.528 62.100 0.081 0.000 1.010 98 T CB 1.636 70.534 68.868 0.051 0.000 1.022 98 T HN 0.482 nan 8.240 nan 0.000 0.466 99 Y N -0.057 120.221 120.300 -0.038 0.000 2.605 99 Y HA 0.870 5.418 4.550 -0.005 0.000 0.343 99 Y C -0.630 175.219 175.900 -0.084 0.000 1.036 99 Y CA -1.738 56.322 58.100 -0.068 0.000 1.065 99 Y CB 1.732 40.125 38.460 -0.112 0.000 1.288 99 Y HN 1.038 nan 8.280 nan 0.000 0.481 100 R N 2.298 122.723 120.500 -0.125 0.000 2.561 100 R HA 0.558 4.896 4.340 -0.004 0.000 0.266 100 R C -2.205 174.033 176.300 -0.102 0.000 1.091 100 R CA -0.706 55.248 56.100 -0.243 0.000 0.927 100 R CB 1.654 31.857 30.300 -0.162 0.000 1.240 100 R HN 0.952 nan 8.270 nan 0.000 0.449 101 I N 5.438 125.910 120.570 -0.163 0.000 2.287 101 I HA 0.120 4.288 4.170 -0.004 0.000 0.290 101 I C 1.318 177.357 176.117 -0.130 0.000 1.069 101 I CA -0.469 60.734 61.300 -0.162 0.000 1.237 101 I CB 1.671 39.496 38.000 -0.292 0.000 1.418 101 I HN 0.496 nan 8.210 nan 0.000 0.481 102 V N 5.346 125.228 119.914 -0.053 0.000 2.427 102 V HA -0.169 3.949 4.120 -0.004 0.000 0.248 102 V C 0.578 176.694 176.094 0.036 0.000 1.051 102 V CA 1.481 63.787 62.300 0.010 0.000 1.048 102 V CB -1.188 30.662 31.823 0.045 0.000 0.666 102 V HN 1.009 nan 8.190 nan 0.000 0.456 103 N N -2.382 116.319 118.700 0.000 0.000 2.934 103 N HA 0.395 5.133 4.740 -0.004 0.000 0.253 103 N C -1.563 173.909 175.510 -0.063 0.000 1.466 103 N CA -0.895 52.201 53.050 0.076 0.000 0.858 103 N CB 1.078 39.646 38.487 0.135 0.000 1.459 103 N HN 0.001 nan 8.380 nan 0.000 0.532 104 Y N -1.105 119.208 120.300 0.022 0.000 2.446 104 Y HA 0.569 5.116 4.550 -0.005 0.000 0.345 104 Y C 0.607 176.290 175.900 -0.361 0.000 0.984 104 Y CA -0.823 57.177 58.100 -0.167 0.000 1.058 104 Y CB 2.321 40.711 38.460 -0.117 0.000 1.220 104 Y HN 0.665 nan 8.280 nan 0.000 0.455 105 T N 2.946 117.086 114.554 -0.690 0.000 2.910 105 T HA 0.228 4.575 4.350 -0.004 0.000 0.293 105 T C -1.949 172.618 174.700 -0.222 0.000 1.015 105 T CA -1.741 60.014 62.100 -0.575 0.000 1.094 105 T CB 0.836 69.152 68.868 -0.921 0.000 0.968 105 T HN 0.434 nan 8.240 nan 0.000 0.521 106 P HA 0.121 nan 4.420 nan 0.000 0.241 106 P C 0.550 177.827 177.300 -0.039 0.000 1.191 106 P CA 0.245 63.314 63.100 -0.052 0.000 0.771 106 P CB 0.196 31.882 31.700 -0.023 0.000 0.929 107 D N -0.654 119.723 120.400 -0.038 0.000 2.178 107 D HA -0.018 4.620 4.640 -0.004 0.000 0.202 107 D C 0.821 177.125 176.300 0.006 0.000 0.974 107 D CA 1.146 55.151 54.000 0.007 0.000 0.841 107 D CB 0.022 40.873 40.800 0.085 0.000 0.953 107 D HN 0.216 nan 8.370 nan 0.000 0.478 108 L N -0.363 120.849 121.223 -0.018 0.000 2.341 108 L HA 0.414 4.752 4.340 -0.004 0.000 0.254 108 L C -2.375 174.484 176.870 -0.019 0.000 1.040 108 L CA -2.109 52.729 54.840 -0.004 0.000 0.837 108 L CB 2.379 44.450 42.059 0.020 0.000 1.425 108 L HN -0.245 nan 8.230 nan 0.000 0.414 109 P HA 0.163 nan 4.420 nan 0.000 0.274 109 P C -0.348 176.934 177.300 -0.030 0.000 1.237 109 P CA -0.428 62.651 63.100 -0.035 0.000 0.793 109 P CB 1.123 32.807 31.700 -0.026 0.000 0.977 110 K N 0.928 121.260 120.400 -0.115 0.000 2.074 110 K HA -0.221 4.097 4.320 -0.004 0.000 0.209 110 K C 1.550 178.167 176.600 0.028 0.000 1.048 110 K CA 2.549 58.727 56.287 -0.181 0.000 0.926 110 K CB -0.497 31.687 32.500 -0.528 0.000 0.713 110 K HN 0.627 nan 8.250 nan 0.000 0.444 111 D N 0.563 120.964 120.400 0.002 0.000 2.144 111 D HA -0.169 4.468 4.640 -0.004 0.000 0.199 111 D C 1.781 178.117 176.300 0.060 0.000 0.984 111 D CA 1.282 55.306 54.000 0.040 0.000 0.834 111 D CB -0.168 40.641 40.800 0.016 0.000 0.955 111 D HN 0.142 nan 8.370 nan 0.000 0.465 112 A N 0.645 123.493 122.820 0.047 0.000 1.902 112 A HA -0.087 4.231 4.320 -0.004 0.000 0.217 112 A C 2.472 180.095 177.584 0.066 0.000 1.181 112 A CA 1.642 53.707 52.037 0.047 0.000 0.623 112 A CB -0.945 18.076 19.000 0.037 0.000 0.818 112 A HN 0.219 nan 8.150 nan 0.000 0.443 113 V N 0.685 120.657 119.914 0.096 0.000 2.261 113 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 113 V C 2.217 178.369 176.094 0.097 0.000 1.047 113 V CA 2.300 64.657 62.300 0.095 0.000 1.015 113 V CB -0.943 30.978 31.823 0.163 0.000 0.642 113 V HN 0.489 nan 8.190 nan 0.000 0.446 114 D N 0.765 121.265 120.400 0.167 0.000 2.104 114 D HA -0.161 4.476 4.640 -0.004 0.000 0.194 114 D C 2.456 178.817 176.300 0.102 0.000 0.994 114 D CA 1.987 56.078 54.000 0.152 0.000 0.830 114 D CB -0.495 40.415 40.800 0.183 0.000 0.959 114 D HN 0.598 nan 8.370 nan 0.000 0.452 115 S N 0.678 116.427 115.700 0.080 0.000 2.368 115 S HA -0.105 4.363 4.470 -0.004 0.000 0.225 115 S C 2.191 176.818 174.600 0.045 0.000 1.030 115 S CA 1.357 59.587 58.200 0.051 0.000 0.999 115 S CB -0.494 62.723 63.200 0.029 0.000 0.844 115 S HN 0.273 nan 8.310 nan 0.000 0.459 116 A N 1.734 124.588 122.820 0.057 0.000 1.883 116 A HA 0.021 4.339 4.320 -0.004 0.000 0.217 116 A C 2.468 180.121 177.584 0.114 0.000 1.186 116 A CA 1.850 53.950 52.037 0.105 0.000 0.624 116 A CB -1.267 17.781 19.000 0.081 0.000 0.822 116 A HN 0.468 nan 8.150 nan 0.000 0.444 117 V N 0.051 119.977 119.914 0.020 0.000 2.343 117 V HA -0.280 3.837 4.120 -0.004 0.000 0.247 117 V C 2.533 178.579 176.094 -0.080 0.000 1.051 117 V CA 2.351 64.622 62.300 -0.049 0.000 1.036 117 V CB -0.786 31.002 31.823 -0.058 0.000 0.654 117 V HN 0.788 nan 8.190 nan 0.000 0.451 118 E N 0.437 120.624 120.200 -0.022 0.000 2.058 118 E HA -0.279 4.069 4.350 -0.004 0.000 0.194 118 E C 2.243 178.848 176.600 0.008 0.000 0.997 118 E CA 1.615 57.996 56.400 -0.030 0.000 0.801 118 E CB -0.073 29.657 29.700 0.049 0.000 0.746 118 E HN 0.588 nan 8.360 nan 0.000 0.450 119 K N -0.052 120.394 120.400 0.077 0.000 2.148 119 K HA -0.086 4.231 4.320 -0.004 0.000 0.204 119 K C 2.102 178.908 176.600 0.344 0.000 1.050 119 K CA 0.906 57.284 56.287 0.151 0.000 0.942 119 K CB -0.070 32.429 32.500 -0.002 0.000 0.724 119 K HN 0.144 nan 8.250 nan 0.000 0.446 120 A N 1.345 124.342 122.820 0.295 0.000 1.898 120 A HA -0.100 4.218 4.320 -0.004 0.000 0.216 120 A C 2.077 179.709 177.584 0.080 0.000 1.181 120 A CA 1.149 53.279 52.037 0.155 0.000 0.620 120 A CB -0.509 18.516 19.000 0.041 0.000 0.819 120 A HN 0.143 nan 8.150 nan 0.000 0.442 121 L N -0.885 120.287 121.223 -0.084 0.000 2.109 121 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 121 L C 2.568 179.468 176.870 0.050 0.000 1.086 121 L CA 1.589 56.279 54.840 -0.249 0.000 0.760 121 L CB -0.379 41.231 42.059 -0.748 0.000 0.910 121 L HN 0.421 nan 8.230 nan 0.000 0.437 122 K N 0.255 120.700 120.400 0.074 0.000 2.147 122 K HA -0.145 4.172 4.320 -0.004 0.000 0.205 122 K C 1.984 178.650 176.600 0.109 0.000 1.049 122 K CA 1.057 57.416 56.287 0.120 0.000 0.936 122 K CB 0.084 32.638 32.500 0.091 0.000 0.722 122 K HN 0.082 nan 8.250 nan 0.000 0.446 123 V N -0.003 119.951 119.914 0.068 0.000 2.332 123 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 123 V C 1.604 177.590 176.094 -0.180 0.000 1.055 123 V CA 1.908 64.155 62.300 -0.089 0.000 1.038 123 V CB -0.528 31.178 31.823 -0.195 0.000 0.651 123 V HN 0.467 nan 8.190 nan 0.000 0.450 124 W N -0.133 121.239 121.300 0.120 0.000 2.658 124 W HA 0.059 4.716 4.660 -0.005 0.000 0.263 124 W C 2.397 178.997 176.519 0.134 0.000 1.274 124 W CA 0.334 57.756 57.345 0.128 0.000 1.343 124 W CB -0.106 29.445 29.460 0.151 0.000 1.106 124 W HN 0.210 nan 8.180 nan 0.000 0.615 125 E N 0.787 121.193 120.200 0.344 0.000 2.106 125 E HA -0.194 4.154 4.350 -0.004 0.000 0.192 125 E C 1.697 178.370 176.600 0.122 0.000 0.984 125 E CA 1.221 57.751 56.400 0.216 0.000 0.806 125 E CB -0.166 29.658 29.700 0.207 0.000 0.750 125 E HN 0.426 nan 8.360 nan 0.000 0.458 126 E N 0.238 120.495 120.200 0.096 0.000 2.160 126 E HA -0.160 4.187 4.350 -0.004 0.000 0.195 126 E C 1.849 178.478 176.600 0.049 0.000 0.991 126 E CA 1.519 57.949 56.400 0.050 0.000 0.810 126 E CB 0.089 29.798 29.700 0.014 0.000 0.742 126 E HN 0.225 nan 8.360 nan 0.000 0.466 127 V N -1.708 118.251 119.914 0.076 0.000 3.376 127 V HA 0.206 4.323 4.120 -0.004 0.000 0.313 127 V C 0.312 176.476 176.094 0.117 0.000 1.393 127 V CA 0.199 62.548 62.300 0.082 0.000 1.125 127 V CB -0.156 31.712 31.823 0.076 0.000 1.037 127 V HN 0.124 nan 8.190 nan 0.000 0.440 128 T N -3.420 111.204 114.554 0.116 0.000 2.841 128 T HA 0.584 4.931 4.350 -0.004 0.000 0.296 128 T C -2.767 171.958 174.700 0.042 0.000 1.166 128 T CA -1.031 61.132 62.100 0.105 0.000 1.007 128 T CB 2.029 70.978 68.868 0.135 0.000 1.253 128 T HN 0.008 nan 8.240 nan 0.000 0.511 129 P HA 0.288 nan 4.420 nan 0.000 0.257 129 P C 0.076 177.318 177.300 -0.096 0.000 1.281 129 P CA -0.258 62.833 63.100 -0.015 0.000 0.826 129 P CB 0.013 31.722 31.700 0.014 0.000 1.237 130 L N 0.840 121.958 121.223 -0.175 0.000 2.397 130 L HA 0.293 4.630 4.340 -0.004 0.000 0.271 130 L C 0.958 177.549 176.870 -0.465 0.000 1.148 130 L CA 0.151 54.754 54.840 -0.395 0.000 0.825 130 L CB 0.514 42.236 42.059 -0.562 0.000 1.117 130 L HN -0.004 nan 8.230 nan 0.000 0.456 131 T N -1.095 113.088 114.554 -0.619 0.000 2.876 131 T HA 0.684 5.031 4.350 -0.004 0.000 0.289 131 T C -0.745 173.436 174.700 -0.863 0.000 1.014 131 T CA -0.670 61.116 62.100 -0.524 0.000 0.986 131 T CB 1.443 70.178 68.868 -0.221 0.000 1.021 131 T HN 0.142 nan 8.240 nan 0.000 0.458 132 F N 0.743 120.555 119.950 -0.230 0.000 2.508 132 F HA 0.725 5.250 4.527 -0.003 0.000 0.325 132 F C 0.492 176.245 175.800 -0.079 0.000 1.090 132 F CA -0.755 57.115 58.000 -0.216 0.000 0.945 132 F CB 2.599 41.511 39.000 -0.147 0.000 1.156 132 F HN 0.626 nan 8.300 nan 0.000 0.463 133 S N 1.710 117.505 115.700 0.158 0.000 2.538 133 S HA 0.525 4.992 4.470 -0.004 0.000 0.288 133 S C -0.776 173.878 174.600 0.091 0.000 1.108 133 S CA -0.862 57.448 58.200 0.183 0.000 0.971 133 S CB 2.045 65.375 63.200 0.216 0.000 1.041 133 S HN 0.609 nan 8.310 nan 0.000 0.483 134 R N 2.718 123.159 120.500 -0.099 0.000 2.349 134 R HA 0.584 4.921 4.340 -0.004 0.000 0.299 134 R C -1.254 174.844 176.300 -0.336 0.000 1.027 134 R CA -0.383 55.335 56.100 -0.637 0.000 0.958 134 R CB 0.373 30.248 30.300 -0.708 0.000 1.047 134 R HN 0.596 nan 8.270 nan 0.000 0.468 135 L N 4.269 125.242 121.223 -0.417 0.000 2.334 135 L HA 0.357 4.694 4.340 -0.004 0.000 0.273 135 L C -0.416 176.279 176.870 -0.291 0.000 1.013 135 L CA -0.723 54.017 54.840 -0.168 0.000 0.816 135 L CB 1.753 43.759 42.059 -0.088 0.000 1.278 135 L HN 0.785 nan 8.230 nan 0.000 0.431 136 Y N -0.100 120.167 120.300 -0.054 0.000 2.467 136 Y HA 0.159 4.706 4.550 -0.004 0.000 0.250 136 Y C 0.401 176.299 175.900 -0.003 0.000 1.155 136 Y CA -0.492 57.593 58.100 -0.024 0.000 1.249 136 Y CB 0.621 39.077 38.460 -0.008 0.000 1.146 136 Y HN 0.568 nan 8.280 nan 0.000 0.524 137 E N -1.729 118.536 120.200 0.109 0.000 2.407 137 E HA 0.575 4.923 4.350 -0.004 0.000 0.279 137 E C -0.103 176.524 176.600 0.045 0.000 1.012 137 E CA -0.799 55.645 56.400 0.073 0.000 0.800 137 E CB 1.826 31.573 29.700 0.079 0.000 1.276 137 E HN 0.071 nan 8.360 nan 0.000 0.452 138 G N 0.845 109.667 108.800 0.038 0.000 2.757 138 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.638 138 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.638 138 G C -0.900 174.016 174.900 0.027 0.000 1.344 138 G CA -0.155 44.964 45.100 0.032 0.000 0.855 138 G HN 0.828 nan 8.290 nan 0.000 0.537 139 E N 0.238 120.456 120.200 0.030 0.000 2.115 139 E HA 0.594 4.941 4.350 -0.004 0.000 0.282 139 E C 0.668 177.288 176.600 0.033 0.000 0.987 139 E CA -0.042 56.379 56.400 0.035 0.000 0.797 139 E CB 0.615 30.340 29.700 0.041 0.000 1.086 139 E HN 1.106 nan 8.360 nan 0.000 0.397 140 A N 4.079 126.915 122.820 0.027 0.000 2.252 140 A HA 0.197 4.515 4.320 -0.004 0.000 0.305 140 A C 0.621 178.227 177.584 0.036 0.000 1.097 140 A CA -0.495 51.553 52.037 0.018 0.000 0.849 140 A CB 0.617 19.610 19.000 -0.010 0.000 1.142 140 A HN 0.835 nan 8.150 nan 0.000 0.499 141 D N -0.140 120.256 120.400 -0.007 0.000 2.097 141 D HA -0.074 4.563 4.640 -0.004 0.000 0.195 141 D C 0.322 176.656 176.300 0.057 0.000 0.989 141 D CA 1.675 55.647 54.000 -0.046 0.000 0.827 141 D CB -0.090 40.449 40.800 -0.435 0.000 0.966 141 D HN 0.481 nan 8.370 nan 0.000 0.456 142 I N 2.056 122.648 120.570 0.037 0.000 2.337 142 I HA 0.107 4.274 4.170 -0.004 0.000 0.285 142 I C -0.120 176.073 176.117 0.127 0.000 1.041 142 I CA -0.390 60.978 61.300 0.113 0.000 1.199 142 I CB 0.934 38.979 38.000 0.075 0.000 1.370 142 I HN -0.261 nan 8.210 nan 0.000 0.470 143 M N 7.099 126.784 119.600 0.142 0.000 2.146 143 M HA 0.458 4.936 4.480 -0.004 0.000 0.357 143 M C -0.341 176.062 176.300 0.172 0.000 1.261 143 M CA -0.157 55.224 55.300 0.135 0.000 1.106 143 M CB 1.038 33.725 32.600 0.144 0.000 1.612 143 M HN 0.388 nan 8.290 nan 0.000 0.470 144 I N 2.863 123.508 120.570 0.125 0.000 2.378 144 I HA 0.484 4.652 4.170 -0.004 0.000 0.291 144 I C 0.053 176.197 176.117 0.046 0.000 0.992 144 I CA -0.292 61.076 61.300 0.114 0.000 1.154 144 I CB 1.786 39.815 38.000 0.049 0.000 1.315 144 I HN 0.780 nan 8.210 nan 0.000 0.448 145 S N 4.695 120.431 115.700 0.061 0.000 2.596 145 S HA 0.700 5.168 4.470 -0.004 0.000 0.270 145 S C -1.150 173.382 174.600 -0.114 0.000 1.155 145 S CA -0.845 57.361 58.200 0.011 0.000 0.827 145 S CB 1.608 64.849 63.200 0.069 0.000 1.130 145 S HN 0.256 nan 8.310 nan 0.000 0.467 146 F N 0.751 120.724 119.950 0.038 0.000 2.450 146 F HA 0.914 5.440 4.527 -0.003 0.000 0.332 146 F C 0.700 176.533 175.800 0.056 0.000 1.093 146 F CA 0.011 58.040 58.000 0.048 0.000 1.003 146 F CB 2.004 40.988 39.000 -0.028 0.000 1.151 146 F HN 1.124 nan 8.300 nan 0.000 0.474 147 A N 0.968 123.920 122.820 0.221 0.000 2.581 147 A HA 0.887 5.205 4.320 -0.004 0.000 0.290 147 A C -1.595 176.105 177.584 0.194 0.000 1.119 147 A CA -0.718 51.418 52.037 0.165 0.000 0.670 147 A CB 1.570 20.577 19.000 0.012 0.000 1.280 147 A HN 1.069 nan 8.150 nan 0.000 0.425 148 V N -1.766 118.284 119.914 0.227 0.000 2.841 148 V HA 0.894 5.012 4.120 -0.004 0.000 0.310 148 V C 0.343 176.623 176.094 0.310 0.000 1.090 148 V CA -0.920 61.530 62.300 0.250 0.000 0.930 148 V CB 1.430 33.342 31.823 0.148 0.000 1.014 148 V HN 1.435 nan 8.190 nan 0.000 0.425 149 R N 0.440 121.149 120.500 0.349 0.000 3.815 149 R HA -0.186 4.151 4.340 -0.004 0.000 0.470 149 R C 0.340 176.848 176.300 0.348 0.000 0.241 149 R CA 1.349 57.625 56.100 0.293 0.000 1.481 149 R CB -1.337 29.073 30.300 0.183 0.000 0.988 149 R HN 1.003 nan 8.270 nan 0.000 0.570 150 E N 3.376 123.705 120.200 0.216 0.000 2.324 150 E HA 0.033 4.381 4.350 -0.004 0.000 0.271 150 E C 0.703 177.420 176.600 0.194 0.000 1.028 150 E CA 0.423 56.905 56.400 0.137 0.000 0.890 150 E CB 0.181 29.901 29.700 0.034 0.000 1.004 150 E HN 0.596 nan 8.360 nan 0.000 0.431 151 H N 2.126 121.200 119.070 0.007 0.000 2.985 151 H HA 0.298 4.852 4.556 -0.003 0.000 0.246 151 H C 0.886 176.203 175.328 -0.018 0.000 1.181 151 H CA 0.286 56.340 56.048 0.010 0.000 0.972 151 H CB 0.393 30.177 29.762 0.037 0.000 2.016 151 H HN 0.639 nan 8.280 nan 0.000 0.672 152 G N 1.417 110.081 108.800 -0.226 0.000 2.284 152 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.201 152 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.201 152 G C -0.222 174.538 174.900 -0.234 0.000 0.998 152 G CA 0.142 45.133 45.100 -0.182 0.000 0.651 152 G HN 0.687 nan 8.290 nan 0.000 0.489 153 D N -0.628 119.571 120.400 -0.335 0.000 2.621 153 D HA 0.654 5.292 4.640 -0.004 0.000 0.255 153 D C 0.630 176.733 176.300 -0.327 0.000 1.122 153 D CA -1.340 52.535 54.000 -0.208 0.000 1.096 153 D CB -0.134 40.680 40.800 0.022 0.000 1.282 153 D HN -0.102 nan 8.370 nan 0.000 0.619 154 F N -1.573 118.108 119.950 -0.448 0.000 2.802 154 F HA 0.145 4.669 4.527 -0.004 0.000 0.300 154 F C -0.031 175.351 175.800 -0.695 0.000 1.168 154 F CA 0.105 57.743 58.000 -0.604 0.000 1.433 154 F CB -0.329 38.209 39.000 -0.769 0.000 1.115 154 F HN 0.169 nan 8.300 nan 0.000 0.582 155 Y N 1.057 121.382 120.300 0.041 0.000 2.787 155 Y HA 0.342 4.889 4.550 -0.004 0.000 0.352 155 Y C -2.425 173.510 175.900 0.058 0.000 1.027 155 Y CA -4.250 53.880 58.100 0.049 0.000 1.219 155 Y CB -0.308 38.139 38.460 -0.023 0.000 1.110 155 Y HN -0.165 nan 8.280 nan 0.000 0.614 156 P HA 0.079 nan 4.420 nan 0.000 0.275 156 P C -0.285 177.133 177.300 0.198 0.000 1.228 156 P CA -0.060 63.122 63.100 0.136 0.000 0.786 156 P CB 1.098 32.854 31.700 0.094 0.000 0.927 157 F N 1.710 121.862 119.950 0.338 0.000 2.440 157 F HA 0.075 4.601 4.527 -0.001 0.000 0.323 157 F C 1.590 177.464 175.800 0.124 0.000 1.192 157 F CA 0.307 58.405 58.000 0.163 0.000 1.252 157 F CB -0.022 39.008 39.000 0.051 0.000 1.214 157 F HN 0.330 nan 8.300 nan 0.000 0.578 158 D N -1.200 119.395 120.400 0.325 0.000 2.462 158 D HA 0.394 5.031 4.640 -0.004 0.000 0.221 158 D C 0.770 177.142 176.300 0.119 0.000 1.173 158 D CA 0.292 54.402 54.000 0.183 0.000 0.831 158 D CB 0.004 40.893 40.800 0.148 0.000 1.001 158 D HN 0.769 nan 8.370 nan 0.000 0.499 159 G N 0.683 109.550 108.800 0.111 0.000 2.681 159 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.220 159 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.220 159 G C -2.574 172.325 174.900 -0.002 0.000 1.353 159 G CA -0.892 44.237 45.100 0.049 0.000 0.872 159 G HN 0.191 nan 8.290 nan 0.000 0.557 160 P HA 0.390 nan 4.420 nan 0.000 0.262 160 P C 0.934 178.204 177.300 -0.050 0.000 1.182 160 P CA 2.332 65.397 63.100 -0.058 0.000 0.761 160 P CB 0.364 32.037 31.700 -0.046 0.000 0.795 161 G N 2.963 111.713 108.800 -0.083 0.000 2.681 161 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.220 161 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.220 161 G C 0.131 175.011 174.900 -0.034 0.000 1.353 161 G CA -0.092 44.973 45.100 -0.058 0.000 0.872 161 G HN 0.608 nan 8.290 nan 0.000 0.557 162 N N -2.352 116.342 118.700 -0.011 0.000 1.293 162 N HA -0.268 4.470 4.740 -0.004 0.000 0.140 162 N C 0.896 176.412 175.510 0.010 0.000 0.753 162 N CA 1.738 54.795 53.050 0.011 0.000 0.979 162 N CB -1.313 37.195 38.487 0.034 0.000 1.228 162 N HN 1.512 nan 8.380 nan 0.000 0.509 163 V N 2.752 122.696 119.914 0.049 0.000 2.529 163 V HA 0.029 4.147 4.120 -0.004 0.000 0.292 163 V C 1.640 177.738 176.094 0.008 0.000 1.028 163 V CA 0.390 62.732 62.300 0.070 0.000 1.074 163 V CB 0.636 32.564 31.823 0.174 0.000 0.958 163 V HN 0.334 nan 8.190 nan 0.000 0.481 164 L N 3.877 125.089 121.223 -0.019 0.000 2.357 164 L HA 0.564 4.902 4.340 -0.004 0.000 0.211 164 L C 0.811 177.670 176.870 -0.018 0.000 1.075 164 L CA 0.870 55.682 54.840 -0.048 0.000 0.830 164 L CB 0.055 42.080 42.059 -0.056 0.000 0.996 164 L HN 0.788 nan 8.230 nan 0.000 0.467 165 A N -0.754 122.046 122.820 -0.033 0.000 2.544 165 A HA 0.587 4.905 4.320 -0.004 0.000 0.291 165 A C -1.595 175.974 177.584 -0.025 0.000 1.055 165 A CA -0.581 51.361 52.037 -0.157 0.000 0.651 165 A CB 0.890 19.565 19.000 -0.541 0.000 1.296 165 A HN 0.344 nan 8.150 nan 0.000 0.431 166 H N -1.282 117.773 119.070 -0.026 0.000 3.046 166 H HA 0.856 5.411 4.556 -0.003 0.000 0.361 166 H C -0.670 174.448 175.328 -0.349 0.000 1.235 166 H CA -0.611 55.340 56.048 -0.162 0.000 1.146 166 H CB 1.636 31.274 29.762 -0.207 0.000 1.859 166 H HN 1.605 nan 8.280 nan 0.000 0.548 167 A N 1.659 124.315 122.820 -0.273 0.000 2.532 167 A HA 0.639 4.956 4.320 -0.004 0.000 0.290 167 A C -2.035 175.171 177.584 -0.631 0.000 1.143 167 A CA -0.807 51.020 52.037 -0.349 0.000 0.728 167 A CB 1.608 20.581 19.000 -0.045 0.000 1.317 167 A HN 0.551 nan 8.150 nan 0.000 0.414 168 Y N 0.055 120.232 120.300 -0.206 0.000 2.487 168 Y HA 0.606 5.154 4.550 -0.004 0.000 0.337 168 Y C 0.938 176.614 175.900 -0.374 0.000 1.076 168 Y CA -0.016 57.894 58.100 -0.318 0.000 1.115 168 Y CB 1.721 40.026 38.460 -0.259 0.000 1.235 168 Y HN 0.927 nan 8.280 nan 0.000 0.468 169 A N 3.124 125.598 122.820 -0.576 0.000 2.429 169 A HA 0.333 4.651 4.320 -0.004 0.000 0.242 169 A C -2.535 174.775 177.584 -0.457 0.000 1.088 169 A CA -1.301 50.284 52.037 -0.753 0.000 0.784 169 A CB -0.558 17.694 19.000 -1.246 0.000 1.038 169 A HN 0.504 nan 8.150 nan 0.000 0.501 170 P HA 0.363 nan 4.420 nan 0.000 0.264 170 P C 0.416 177.166 177.300 -0.916 0.000 1.183 170 P CA 1.556 63.972 63.100 -1.140 0.000 0.763 170 P CB 0.560 31.479 31.700 -1.302 0.000 0.807 171 G N 2.778 110.956 108.800 -1.037 0.000 2.337 171 G HA2 0.269 4.227 3.960 -0.004 0.000 0.298 171 G HA3 0.269 4.227 3.960 -0.004 0.000 0.298 171 G C -3.366 171.447 174.900 -0.145 0.000 1.335 171 G CA -0.828 44.002 45.100 -0.450 0.000 0.875 171 G HN 0.316 nan 8.290 nan 0.000 0.579 172 P HA 0.536 nan 4.420 nan 0.000 0.276 172 P C 1.104 178.406 177.300 0.004 0.000 1.252 172 P CA 1.337 64.463 63.100 0.044 0.000 0.802 172 P CB 1.258 32.971 31.700 0.022 0.000 1.035 173 G N 1.308 110.126 108.800 0.030 0.000 2.556 173 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.283 173 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.283 173 G C 0.934 175.818 174.900 -0.028 0.000 1.177 173 G CA 0.255 45.350 45.100 -0.007 0.000 0.978 173 G HN 0.546 nan 8.290 nan 0.000 0.554 174 I N 1.795 122.290 120.570 -0.124 0.000 2.423 174 I HA -0.078 4.089 4.170 -0.004 0.000 0.254 174 I C 1.192 177.146 176.117 -0.271 0.000 1.151 174 I CA 1.172 62.326 61.300 -0.244 0.000 1.421 174 I CB -0.464 37.249 38.000 -0.478 0.000 1.079 174 I HN 0.498 nan 8.210 nan 0.000 0.431 175 N N 0.845 119.424 118.700 -0.201 0.000 2.407 175 N HA 0.209 4.947 4.740 -0.004 0.000 0.250 175 N C 0.826 176.390 175.510 0.090 0.000 1.236 175 N CA 1.399 54.388 53.050 -0.102 0.000 0.879 175 N CB 0.604 38.980 38.487 -0.185 0.000 1.088 175 N HN 0.406 nan 8.380 nan 0.000 0.450 176 G N 0.631 109.525 108.800 0.156 0.000 2.253 176 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.251 176 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.251 176 G C -0.326 174.749 174.900 0.291 0.000 0.998 176 G CA 0.085 45.418 45.100 0.388 0.000 0.621 176 G HN 0.607 nan 8.290 nan 0.000 0.524 177 D N 1.037 121.580 120.400 0.238 0.000 2.339 177 D HA 0.643 5.280 4.640 -0.004 0.000 0.245 177 D C 0.493 176.863 176.300 0.117 0.000 1.115 177 D CA 0.987 55.106 54.000 0.199 0.000 0.917 177 D CB 1.401 42.324 40.800 0.204 0.000 1.192 177 D HN 0.917 nan 8.370 nan 0.000 0.428 178 A N 1.615 124.495 122.820 0.100 0.000 2.356 178 A HA 0.550 4.867 4.320 -0.004 0.000 0.310 178 A C -1.137 176.542 177.584 0.159 0.000 1.075 178 A CA -0.654 51.384 52.037 0.002 0.000 0.746 178 A CB 0.786 19.799 19.000 0.021 0.000 1.221 178 A HN 0.681 nan 8.150 nan 0.000 0.443 179 H N 0.563 119.653 119.070 0.033 0.000 2.495 179 H HA 0.582 5.136 4.556 -0.004 0.000 0.348 179 H C -1.622 173.583 175.328 -0.205 0.000 1.113 179 H CA -0.547 55.565 56.048 0.108 0.000 1.195 179 H CB 1.950 31.957 29.762 0.408 0.000 1.521 179 H HN 0.558 nan 8.280 nan 0.000 0.509 180 F N 1.090 120.956 119.950 -0.139 0.000 2.467 180 F HA 0.086 4.611 4.527 -0.005 0.000 0.336 180 F C 0.353 175.885 175.800 -0.447 0.000 1.123 180 F CA -0.986 56.778 58.000 -0.392 0.000 0.964 180 F CB 1.270 39.676 39.000 -0.989 0.000 1.136 180 F HN 0.520 nan 8.300 nan 0.000 0.447 181 D N 2.790 122.756 120.400 -0.724 0.000 2.349 181 D HA -0.061 4.577 4.640 -0.004 0.000 0.266 181 D C 0.681 176.998 176.300 0.027 0.000 1.293 181 D CA 0.448 53.811 54.000 -1.062 0.000 0.926 181 D CB 0.446 40.574 40.800 -1.119 0.000 1.090 181 D HN 0.470 nan 8.370 nan 0.000 0.502 182 D N 2.446 122.931 120.400 0.141 0.000 2.352 182 D HA -0.085 4.553 4.640 -0.004 0.000 0.232 182 D C 0.471 176.848 176.300 0.129 0.000 1.055 182 D CA 0.165 54.375 54.000 0.350 0.000 0.891 182 D CB 0.287 41.258 40.800 0.286 0.000 0.897 182 D HN 0.384 nan 8.370 nan 0.000 0.529 183 D N 0.162 120.565 120.400 0.005 0.000 2.349 183 D HA -0.017 4.620 4.640 -0.004 0.000 0.224 183 D C 0.240 176.465 176.300 -0.126 0.000 1.029 183 D CA 0.380 54.358 54.000 -0.038 0.000 0.879 183 D CB 0.425 41.209 40.800 -0.026 0.000 0.906 183 D HN 0.241 nan 8.370 nan 0.000 0.528 184 E N 0.249 120.311 120.200 -0.229 0.000 2.250 184 E HA 0.205 4.552 4.350 -0.004 0.000 0.269 184 E C -0.052 176.210 176.600 -0.564 0.000 1.018 184 E CA -0.601 55.497 56.400 -0.502 0.000 0.873 184 E CB 0.891 30.030 29.700 -0.934 0.000 1.134 184 E HN -0.130 nan 8.360 nan 0.000 0.403 185 Q N 1.459 120.948 119.800 -0.519 0.000 2.456 185 Q HA 0.168 4.506 4.340 -0.004 0.000 0.234 185 Q C -1.578 174.192 176.000 -0.383 0.000 1.061 185 Q CA -0.247 55.360 55.803 -0.327 0.000 0.896 185 Q CB -0.032 28.599 28.738 -0.179 0.000 1.233 185 Q HN 0.340 nan 8.270 nan 0.000 0.506 186 W N 3.206 124.496 121.300 -0.018 0.000 2.303 186 W HA 0.334 4.994 4.660 0.001 0.000 0.318 186 W C 0.523 177.037 176.519 -0.008 0.000 1.362 186 W CA -0.279 57.062 57.345 -0.006 0.000 1.234 186 W CB 0.791 30.262 29.460 0.018 0.000 1.248 186 W HN 0.530 nan 8.180 nan 0.000 0.546 187 T N -0.854 113.820 114.554 0.201 0.000 2.916 187 T HA 0.375 4.723 4.350 -0.004 0.000 0.292 187 T C 0.624 175.413 174.700 0.148 0.000 1.064 187 T CA -1.195 60.982 62.100 0.130 0.000 1.011 187 T CB 1.941 70.853 68.868 0.072 0.000 1.152 187 T HN 0.565 nan 8.240 nan 0.000 0.510 188 K N -0.059 120.402 120.400 0.101 0.000 2.418 188 K HA 0.158 4.475 4.320 -0.004 0.000 0.195 188 K C -0.034 176.615 176.600 0.082 0.000 1.035 188 K CA 0.261 56.601 56.287 0.089 0.000 1.003 188 K CB -0.155 32.376 32.500 0.052 0.000 0.793 188 K HN 0.721 nan 8.250 nan 0.000 0.494 189 D N 0.392 120.840 120.400 0.079 0.000 2.720 189 D HA -0.005 4.632 4.640 -0.004 0.000 0.232 189 D C 0.497 176.851 176.300 0.090 0.000 1.173 189 D CA -0.368 53.674 54.000 0.069 0.000 1.082 189 D CB 0.095 40.919 40.800 0.040 0.000 1.235 189 D HN -0.035 nan 8.370 nan 0.000 0.636 190 T N -3.704 110.889 114.554 0.065 0.000 3.145 190 T HA 0.123 4.470 4.350 -0.004 0.000 0.255 190 T C 1.283 176.009 174.700 0.044 0.000 1.039 190 T CA 0.481 62.622 62.100 0.068 0.000 0.928 190 T CB -0.942 67.941 68.868 0.025 0.000 1.029 190 T HN 0.505 nan 8.240 nan 0.000 0.554 191 T N -1.607 112.968 114.554 0.034 0.000 3.007 191 T HA 0.347 4.694 4.350 -0.004 0.000 0.270 191 T C 1.226 175.934 174.700 0.013 0.000 1.107 191 T CA 0.630 62.740 62.100 0.016 0.000 1.118 191 T CB -0.161 68.714 68.868 0.011 0.000 0.889 191 T HN 0.571 nan 8.240 nan 0.000 0.506 192 G N 0.210 109.025 108.800 0.025 0.000 3.137 192 G HA2 0.499 4.457 3.960 -0.004 0.000 0.196 192 G HA3 0.499 4.457 3.960 -0.004 0.000 0.196 192 G C -1.178 173.727 174.900 0.008 0.000 1.135 192 G CA -0.583 44.510 45.100 -0.013 0.000 0.803 192 G HN 0.154 nan 8.290 nan 0.000 0.619 193 T N 2.161 116.627 114.554 -0.147 0.000 2.727 193 T HA 0.259 4.607 4.350 -0.004 0.000 0.298 193 T C 0.286 174.968 174.700 -0.030 0.000 0.942 193 T CA -0.343 61.587 62.100 -0.284 0.000 0.997 193 T CB 0.296 68.679 68.868 -0.808 0.000 0.917 193 T HN 0.418 nan 8.240 nan 0.000 0.487 194 N N 3.537 122.335 118.700 0.163 0.000 2.438 194 N HA -0.018 4.720 4.740 -0.004 0.000 0.267 194 N C 1.004 176.725 175.510 0.351 0.000 1.222 194 N CA -0.370 52.845 53.050 0.274 0.000 0.930 194 N CB 0.633 39.311 38.487 0.318 0.000 1.083 194 N HN 0.415 nan 8.380 nan 0.000 0.476 195 L N 6.790 128.256 121.223 0.405 0.000 2.056 195 L HA -0.078 4.260 4.340 -0.004 0.000 0.207 195 L C 1.867 178.832 176.870 0.158 0.000 1.078 195 L CA 1.604 56.618 54.840 0.290 0.000 0.749 195 L CB -1.018 41.106 42.059 0.109 0.000 0.901 195 L HN 0.656 nan 8.230 nan 0.000 0.433 196 F N -0.038 119.943 119.950 0.051 0.000 2.043 196 F HA -0.278 4.246 4.527 -0.006 0.000 0.297 196 F C 2.080 177.880 175.800 -0.001 0.000 1.121 196 F CA 2.157 60.160 58.000 0.005 0.000 1.199 196 F CB -0.698 38.297 39.000 -0.008 0.000 0.968 196 F HN 0.070 nan 8.300 nan 0.000 0.478 197 L N -0.409 120.633 121.223 -0.301 0.000 2.012 197 L HA -0.242 4.095 4.340 -0.004 0.000 0.210 197 L C 2.429 179.207 176.870 -0.153 0.000 1.073 197 L CA 1.378 55.951 54.840 -0.446 0.000 0.748 197 L CB -1.023 40.974 42.059 -0.103 0.000 0.891 197 L HN 0.070 nan 8.230 nan 0.000 0.431 198 V N 0.070 120.027 119.914 0.071 0.000 2.343 198 V HA -0.288 3.829 4.120 -0.004 0.000 0.247 198 V C 2.740 178.976 176.094 0.237 0.000 1.051 198 V CA 1.793 64.201 62.300 0.181 0.000 1.036 198 V CB -0.934 31.096 31.823 0.344 0.000 0.654 198 V HN 0.488 nan 8.190 nan 0.000 0.451 199 A N 0.008 122.960 122.820 0.220 0.000 1.933 199 A HA -0.078 4.240 4.320 -0.004 0.000 0.218 199 A C 2.432 180.093 177.584 0.128 0.000 1.175 199 A CA 1.935 54.128 52.037 0.260 0.000 0.628 199 A CB -0.727 18.317 19.000 0.073 0.000 0.814 199 A HN 0.563 nan 8.150 nan 0.000 0.444 200 A N -0.865 121.930 122.820 -0.043 0.000 1.933 200 A HA -0.185 4.132 4.320 -0.004 0.000 0.218 200 A C 2.004 179.765 177.584 0.296 0.000 1.175 200 A CA 2.118 54.175 52.037 0.033 0.000 0.628 200 A CB -0.853 17.936 19.000 -0.351 0.000 0.814 200 A HN 0.797 nan 8.150 nan 0.000 0.444 201 H N -0.283 118.846 119.070 0.098 0.000 2.326 201 H HA -0.078 4.476 4.556 -0.003 0.000 0.301 201 H C 1.957 177.316 175.328 0.052 0.000 1.081 201 H CA 1.822 57.937 56.048 0.112 0.000 1.334 201 H CB 0.073 29.881 29.762 0.078 0.000 1.385 201 H HN 0.369 nan 8.280 nan 0.000 0.504 202 E N 0.518 120.815 120.200 0.163 0.000 2.077 202 E HA -0.133 4.215 4.350 -0.004 0.000 0.193 202 E C 2.371 178.994 176.600 0.038 0.000 0.989 202 E CA 0.703 57.164 56.400 0.101 0.000 0.800 202 E CB -0.144 29.560 29.700 0.006 0.000 0.746 202 E HN 0.545 nan 8.360 nan 0.000 0.452 203 I N 0.829 121.429 120.570 0.050 0.000 2.361 203 I HA -0.138 4.030 4.170 -0.004 0.000 0.251 203 I C 2.345 178.307 176.117 -0.258 0.000 1.133 203 I CA 1.224 62.499 61.300 -0.041 0.000 1.413 203 I CB -1.664 36.348 38.000 0.020 0.000 1.073 203 I HN 0.066 nan 8.210 nan 0.000 0.424 204 G N 0.202 108.809 108.800 -0.323 0.000 2.418 204 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.217 204 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.217 204 G C 1.562 176.257 174.900 -0.342 0.000 1.158 204 G CA 0.553 45.255 45.100 -0.663 0.000 0.771 204 G HN 0.374 nan 8.290 nan 0.000 0.545 205 H N 0.756 119.763 119.070 -0.106 0.000 2.357 205 H HA 0.027 4.581 4.556 -0.005 0.000 0.301 205 H C 2.956 178.370 175.328 0.143 0.000 1.082 205 H CA 1.340 57.459 56.048 0.117 0.000 1.342 205 H CB -0.370 29.456 29.762 0.106 0.000 1.389 205 H HN 0.277 nan 8.280 nan 0.000 0.511 206 S N 0.434 116.243 115.700 0.181 0.000 2.442 206 S HA -0.028 4.439 4.470 -0.004 0.000 0.236 206 S C 2.185 177.004 174.600 0.365 0.000 1.007 206 S CA 0.490 58.825 58.200 0.225 0.000 0.965 206 S CB -0.036 63.281 63.200 0.195 0.000 0.773 206 S HN 0.285 nan 8.310 nan 0.000 0.504 207 L N -0.166 121.185 121.223 0.213 0.000 2.529 207 L HA 0.264 4.601 4.340 -0.004 0.000 0.223 207 L C 1.688 178.737 176.870 0.298 0.000 1.113 207 L CA 0.524 55.551 54.840 0.312 0.000 0.861 207 L CB -0.002 42.059 42.059 0.002 0.000 1.012 207 L HN 0.499 nan 8.230 nan 0.000 0.461 208 G N -0.030 108.907 108.800 0.229 0.000 2.227 208 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.168 208 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.168 208 G C -0.042 174.976 174.900 0.197 0.000 1.006 208 G CA -0.656 44.601 45.100 0.262 0.000 0.684 208 G HN 0.084 nan 8.290 nan 0.000 0.489 209 L N 1.082 122.341 121.223 0.060 0.000 2.289 209 L HA 0.690 5.028 4.340 -0.004 0.000 0.285 209 L C 0.624 177.354 176.870 -0.233 0.000 1.049 209 L CA -0.973 53.798 54.840 -0.115 0.000 0.804 209 L CB 1.405 43.367 42.059 -0.163 0.000 1.195 209 L HN 0.192 nan 8.230 nan 0.000 0.428 210 F N 1.664 121.235 119.950 -0.633 0.000 2.363 210 F HA 0.332 4.857 4.527 -0.004 0.000 0.332 210 F C 0.583 176.263 175.800 -0.200 0.000 1.039 210 F CA -0.829 56.747 58.000 -0.707 0.000 1.127 210 F CB 0.773 39.255 39.000 -0.864 0.000 1.701 210 F HN 0.386 nan 8.300 nan 0.000 0.532 211 H N 0.574 119.132 119.070 -0.854 0.000 2.722 211 H HA 0.143 4.697 4.556 -0.004 0.000 0.328 211 H C -0.252 174.906 175.328 -0.283 0.000 1.067 211 H CA -0.515 55.206 56.048 -0.544 0.000 1.447 211 H CB 1.201 30.510 29.762 -0.755 0.000 1.469 211 H HN 0.302 nan 8.280 nan 0.000 0.544 212 S N 1.924 117.675 115.700 0.084 0.000 2.632 212 S HA 0.372 4.839 4.470 -0.004 0.000 0.271 212 S C 1.149 175.861 174.600 0.187 0.000 1.260 212 S CA -0.245 58.036 58.200 0.134 0.000 1.010 212 S CB 1.022 64.341 63.200 0.199 0.000 0.965 212 S HN 0.768 nan 8.310 nan 0.000 0.534 213 A N 3.054 125.958 122.820 0.140 0.000 2.132 213 A HA 0.228 4.546 4.320 -0.004 0.000 0.213 213 A C 0.839 178.492 177.584 0.116 0.000 1.154 213 A CA 0.064 52.194 52.037 0.156 0.000 0.753 213 A CB -0.809 18.229 19.000 0.064 0.000 0.826 213 A HN 0.866 nan 8.150 nan 0.000 0.469 214 N N 0.742 119.495 118.700 0.088 0.000 2.431 214 N HA 0.120 4.858 4.740 -0.004 0.000 0.265 214 N C 1.318 176.750 175.510 -0.130 0.000 1.184 214 N CA 0.610 53.658 53.050 -0.003 0.000 0.943 214 N CB 0.707 39.221 38.487 0.045 0.000 1.080 214 N HN 0.268 nan 8.380 nan 0.000 0.477 215 T N 0.330 114.675 114.554 -0.349 0.000 3.051 215 T HA -0.058 4.290 4.350 -0.004 0.000 0.269 215 T C 0.973 175.478 174.700 -0.324 0.000 1.127 215 T CA 0.916 62.608 62.100 -0.680 0.000 1.107 215 T CB 0.030 68.567 68.868 -0.551 0.000 0.898 215 T HN 0.468 nan 8.240 nan 0.000 0.517 216 E N 1.022 121.143 120.200 -0.132 0.000 2.452 216 E HA 0.393 4.741 4.350 -0.004 0.000 0.197 216 E C 1.061 177.688 176.600 0.045 0.000 1.022 216 E CA 0.109 56.488 56.400 -0.035 0.000 0.890 216 E CB 0.283 29.969 29.700 -0.023 0.000 0.918 216 E HN 0.714 nan 8.360 nan 0.000 0.496 217 A N 1.269 124.138 122.820 0.081 0.000 2.407 217 A HA 0.091 4.408 4.320 -0.004 0.000 0.248 217 A C 1.197 178.918 177.584 0.228 0.000 1.082 217 A CA -0.220 51.912 52.037 0.158 0.000 0.785 217 A CB 0.349 19.462 19.000 0.187 0.000 1.020 217 A HN 0.191 nan 8.150 nan 0.000 0.489 218 L N 1.811 123.187 121.223 0.254 0.000 2.131 218 L HA -0.078 4.260 4.340 -0.004 0.000 0.210 218 L C 1.698 178.810 176.870 0.405 0.000 1.092 218 L CA 1.767 56.800 54.840 0.321 0.000 0.759 218 L CB -0.329 41.932 42.059 0.337 0.000 0.903 218 L HN 0.665 nan 8.230 nan 0.000 0.435 219 M N -1.107 118.698 119.600 0.343 0.000 2.682 219 M HA 0.021 4.499 4.480 -0.004 0.000 0.235 219 M C -0.206 176.299 176.300 0.341 0.000 1.114 219 M CA -0.026 55.451 55.300 0.295 0.000 1.053 219 M CB -1.506 31.173 32.600 0.132 0.000 1.599 219 M HN 0.187 nan 8.290 nan 0.000 0.520 220 Y N 4.193 124.589 120.300 0.160 0.000 2.393 220 Y HA 0.240 4.787 4.550 -0.005 0.000 0.338 220 Y C -1.640 174.219 175.900 -0.068 0.000 1.029 220 Y CA -2.699 55.414 58.100 0.022 0.000 1.239 220 Y CB 0.709 39.174 38.460 0.010 0.000 1.170 220 Y HN 0.049 nan 8.280 nan 0.000 0.515 221 P HA 0.031 nan 4.420 nan 0.000 0.244 221 P C -1.172 175.849 177.300 -0.464 0.000 1.723 221 P CA 0.512 63.194 63.100 -0.695 0.000 1.110 221 P CB -0.090 30.966 31.700 -1.074 0.000 1.972 222 L N 3.553 124.647 121.223 -0.215 0.000 2.639 222 L HA 0.353 4.691 4.340 -0.004 0.000 0.264 222 L C -1.810 175.093 176.870 0.054 0.000 0.948 222 L CA -0.939 53.875 54.840 -0.045 0.000 0.912 222 L CB 2.014 44.122 42.059 0.082 0.000 1.294 222 L HN 0.101 nan 8.230 nan 0.000 0.412 223 Y N 4.752 125.022 120.300 -0.050 0.000 2.360 223 Y HA 0.472 5.018 4.550 -0.007 0.000 0.337 223 Y C -0.855 175.093 175.900 0.080 0.000 1.039 223 Y CA -0.245 57.853 58.100 -0.003 0.000 1.109 223 Y CB 0.957 39.398 38.460 -0.032 0.000 1.201 223 Y HN 0.675 nan 8.280 nan 0.000 0.458 224 H N 3.746 122.431 119.070 -0.642 0.000 2.609 224 H HA 0.229 4.783 4.556 -0.004 0.000 0.344 224 H C 0.514 175.480 175.328 -0.604 0.000 1.040 224 H CA -0.016 55.781 56.048 -0.418 0.000 1.216 224 H CB 1.873 31.499 29.762 -0.227 0.000 1.529 224 H HN 0.852 nan 8.280 nan 0.000 0.519 225 S N 4.243 119.766 115.700 -0.295 0.000 2.400 225 S HA -0.123 4.344 4.470 -0.004 0.000 0.232 225 S C 1.323 175.692 174.600 -0.386 0.000 1.025 225 S CA 0.703 58.744 58.200 -0.265 0.000 0.993 225 S CB -0.151 63.012 63.200 -0.061 0.000 0.808 225 S HN 0.650 nan 8.310 nan 0.000 0.478 226 L N 2.239 123.026 121.223 -0.728 0.000 2.715 226 L HA 0.199 4.537 4.340 -0.004 0.000 0.238 226 L C 0.022 176.664 176.870 -0.380 0.000 1.212 226 L CA -0.207 54.307 54.840 -0.543 0.000 1.017 226 L CB -0.910 40.785 42.059 -0.607 0.000 1.269 226 L HN 0.191 nan 8.230 nan 0.000 0.452 227 T N -0.468 113.892 114.554 -0.324 0.000 2.832 227 T HA 0.029 4.377 4.350 -0.004 0.000 0.296 227 T C 0.139 174.792 174.700 -0.079 0.000 0.968 227 T CA -0.252 61.746 62.100 -0.171 0.000 1.107 227 T CB 1.266 70.022 68.868 -0.187 0.000 0.916 227 T HN 0.021 nan 8.240 nan 0.000 0.517 228 D N 2.957 123.344 120.400 -0.022 0.000 2.402 228 D HA 0.075 4.713 4.640 -0.004 0.000 0.235 228 D C 0.956 177.298 176.300 0.069 0.000 1.226 228 D CA -0.639 53.369 54.000 0.014 0.000 0.918 228 D CB 0.522 41.332 40.800 0.017 0.000 1.043 228 D HN 0.276 nan 8.370 nan 0.000 0.506 229 L N 4.029 125.296 121.223 0.073 0.000 2.131 229 L HA -0.147 4.191 4.340 -0.004 0.000 0.210 229 L C 2.336 179.296 176.870 0.150 0.000 1.092 229 L CA 2.189 57.108 54.840 0.132 0.000 0.759 229 L CB -0.889 41.235 42.059 0.108 0.000 0.903 229 L HN 0.583 nan 8.230 nan 0.000 0.435 230 T N -3.773 110.834 114.554 0.088 0.000 3.007 230 T HA -0.150 4.197 4.350 -0.004 0.000 0.270 230 T C 1.790 176.538 174.700 0.079 0.000 1.107 230 T CA 0.989 63.129 62.100 0.068 0.000 1.118 230 T CB -0.387 68.501 68.868 0.033 0.000 0.889 230 T HN 0.417 nan 8.240 nan 0.000 0.506 231 R N -0.435 120.125 120.500 0.101 0.000 2.432 231 R HA 0.327 4.665 4.340 -0.004 0.000 0.260 231 R C -0.218 176.152 176.300 0.117 0.000 0.935 231 R CA -0.581 55.567 56.100 0.080 0.000 1.080 231 R CB 0.049 30.381 30.300 0.052 0.000 1.155 231 R HN 0.406 nan 8.270 nan 0.000 0.531 232 F N 2.129 122.109 119.950 0.050 0.000 2.608 232 F HA 0.114 4.639 4.527 -0.002 0.000 0.380 232 F C -0.018 175.808 175.800 0.043 0.000 1.083 232 F CA 0.139 58.178 58.000 0.066 0.000 1.266 232 F CB 0.306 39.397 39.000 0.152 0.000 1.076 232 F HN -0.218 nan 8.300 nan 0.000 0.574 233 R N 5.033 124.991 120.500 -0.904 0.000 2.561 233 R HA 0.405 4.742 4.340 -0.004 0.000 0.266 233 R C -1.516 174.316 176.300 -0.780 0.000 1.091 233 R CA -0.742 54.868 56.100 -0.817 0.000 0.927 233 R CB 1.295 31.392 30.300 -0.337 0.000 1.240 233 R HN 0.747 nan 8.270 nan 0.000 0.449 234 L N 2.980 123.792 121.223 -0.685 0.000 2.499 234 L HA 0.157 4.495 4.340 -0.004 0.000 0.273 234 L C 0.617 177.369 176.870 -0.197 0.000 1.195 234 L CA 0.224 54.833 54.840 -0.386 0.000 0.882 234 L CB 0.702 42.540 42.059 -0.370 0.000 1.133 234 L HN 0.831 nan 8.230 nan 0.000 0.483 235 S N 1.980 117.631 115.700 -0.082 0.000 2.600 235 S HA -0.007 4.461 4.470 -0.004 0.000 0.265 235 S C 0.632 175.229 174.600 -0.005 0.000 1.325 235 S CA -0.540 57.644 58.200 -0.026 0.000 1.002 235 S CB 1.313 64.529 63.200 0.027 0.000 0.921 235 S HN 0.649 nan 8.310 nan 0.000 0.554 236 Q N 0.516 120.322 119.800 0.011 0.000 2.224 236 Q HA -0.108 4.229 4.340 -0.004 0.000 0.203 236 Q C 1.461 177.507 176.000 0.076 0.000 0.970 236 Q CA 2.168 57.989 55.803 0.030 0.000 0.865 236 Q CB -0.695 28.062 28.738 0.031 0.000 0.922 236 Q HN 0.943 nan 8.270 nan 0.000 0.445 237 D N -0.396 120.066 120.400 0.104 0.000 2.117 237 D HA -0.169 4.468 4.640 -0.004 0.000 0.197 237 D C 1.089 177.502 176.300 0.189 0.000 0.987 237 D CA 1.586 55.698 54.000 0.187 0.000 0.829 237 D CB -0.064 40.844 40.800 0.180 0.000 0.961 237 D HN 0.305 nan 8.370 nan 0.000 0.460 238 D N -0.136 120.355 120.400 0.153 0.000 2.144 238 D HA -0.112 4.526 4.640 -0.004 0.000 0.200 238 D C 2.296 178.700 176.300 0.173 0.000 0.978 238 D CA 0.669 54.791 54.000 0.203 0.000 0.833 238 D CB -0.071 40.843 40.800 0.191 0.000 0.961 238 D HN 0.406 nan 8.370 nan 0.000 0.470 239 I N 1.203 121.827 120.570 0.089 0.000 2.202 239 I HA -0.238 3.929 4.170 -0.004 0.000 0.242 239 I C 2.004 178.126 176.117 0.008 0.000 1.091 239 I CA 0.917 62.258 61.300 0.067 0.000 1.368 239 I CB -0.374 37.643 38.000 0.028 0.000 1.058 239 I HN -0.028 nan 8.210 nan 0.000 0.410 240 N N 0.738 119.432 118.700 -0.010 0.000 2.104 240 N HA -0.151 4.587 4.740 -0.004 0.000 0.190 240 N C 1.993 177.217 175.510 -0.477 0.000 1.024 240 N CA 1.198 54.206 53.050 -0.070 0.000 0.853 240 N CB -0.319 38.252 38.487 0.140 0.000 1.008 240 N HN 0.411 nan 8.380 nan 0.000 0.424 241 G N 1.207 109.527 108.800 -0.799 0.000 2.404 241 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.215 241 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.215 241 G C 1.471 176.013 174.900 -0.597 0.000 1.174 241 G CA 0.330 44.550 45.100 -1.466 0.000 0.780 241 G HN 0.176 nan 8.290 nan 0.000 0.537 242 I N 0.502 120.957 120.570 -0.193 0.000 2.546 242 I HA -0.026 4.142 4.170 -0.004 0.000 0.255 242 I C 2.639 178.773 176.117 0.028 0.000 1.163 242 I CA 0.991 62.293 61.300 0.003 0.000 1.457 242 I CB -0.061 38.100 38.000 0.268 0.000 1.092 242 I HN 0.222 nan 8.210 nan 0.000 0.434 243 Q N -0.727 119.060 119.800 -0.023 0.000 2.389 243 Q HA -0.045 4.293 4.340 -0.004 0.000 0.204 243 Q C 2.097 178.066 176.000 -0.052 0.000 0.944 243 Q CA 1.144 56.953 55.803 0.009 0.000 0.908 243 Q CB -0.083 28.667 28.738 0.020 0.000 1.002 243 Q HN 0.627 nan 8.270 nan 0.000 0.493 244 S N -0.315 115.294 115.700 -0.151 0.000 2.522 244 S HA 0.032 4.499 4.470 -0.004 0.000 0.227 244 S C 1.655 176.165 174.600 -0.150 0.000 0.986 244 S CA 0.387 58.513 58.200 -0.122 0.000 0.929 244 S CB 0.017 63.131 63.200 -0.143 0.000 0.769 244 S HN 0.259 nan 8.310 nan 0.000 0.529 245 L N -1.729 119.346 121.223 -0.246 0.000 2.445 245 L HA 0.339 4.676 4.340 -0.004 0.000 0.207 245 L C 1.439 177.962 176.870 -0.579 0.000 1.053 245 L CA 0.534 55.090 54.840 -0.475 0.000 0.841 245 L CB -0.051 41.575 42.059 -0.722 0.000 1.074 245 L HN 0.246 nan 8.230 nan 0.000 0.479 246 Y N -0.166 120.140 120.300 0.011 0.000 2.453 246 Y HA 0.505 5.053 4.550 -0.004 0.000 0.247 246 Y C 1.222 177.134 175.900 0.020 0.000 1.124 246 Y CA -0.081 58.034 58.100 0.025 0.000 1.243 246 Y CB 0.345 38.827 38.460 0.036 0.000 1.213 246 Y HN 0.126 nan 8.280 nan 0.000 0.523 247 G N 1.478 110.345 108.800 0.111 0.000 2.796 247 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.571 247 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.571 247 G C -2.880 172.074 174.900 0.091 0.000 1.370 247 G CA -0.870 44.277 45.100 0.079 0.000 0.856 247 G HN 0.012 nan 8.290 nan 0.000 0.538 248 P HA 0.435 nan 4.420 nan 0.000 0.279 248 P C -2.564 174.769 177.300 0.054 0.000 1.276 248 P CA -1.238 61.897 63.100 0.059 0.000 0.801 248 P CB 0.260 31.986 31.700 0.042 0.000 1.127 249 P HA 0.175 nan 4.420 nan 0.000 0.270 249 P C -1.885 175.432 177.300 0.030 0.000 1.223 249 P CA -0.742 62.380 63.100 0.037 0.000 0.785 249 P CB -1.119 30.600 31.700 0.033 0.000 0.923 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.113 63.100 0.021 0.000 0.800 250 P CB 0.000 31.711 31.700 0.018 0.000 0.726