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 1bin_1_A DATA FIRST_RESID 1 DATA SEQUENCE VAFTEKQDAL VSSSFEAFKA NIPQYSVVFY TSILEKAPAA KDLFSFLANG DATA SEQUENCE VDPTNPKLTG HAEKLFALVR DSAGQLKASG TVVADAALGS VHAQKAVTDP DATA SEQUENCE QFVVVKEALL KTIKAAVGDK WSDELSRAWE VAYDELAAAI KKA 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.126 176.094 0.053 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 A N 5.049 127.906 122.820 0.062 0.000 2.491 2 A HA 0.734 5.059 4.320 0.008 0.000 0.261 2 A C -0.950 176.727 177.584 0.156 0.000 1.101 2 A CA 0.421 52.502 52.037 0.073 0.000 0.772 2 A CB -0.101 18.916 19.000 0.029 0.000 1.043 2 A HN 1.127 nan 8.150 nan 0.000 0.501 3 F N 2.671 122.593 119.950 -0.046 0.000 2.653 3 F HA 0.441 4.974 4.527 0.009 0.000 0.327 3 F C 0.536 176.303 175.800 -0.054 0.000 1.195 3 F CA -0.002 57.964 58.000 -0.056 0.000 0.993 3 F CB 1.797 40.755 39.000 -0.069 0.000 1.259 3 F HN 0.752 nan 8.300 nan 0.000 0.478 4 T N 0.495 114.902 114.554 -0.245 0.000 2.862 4 T HA 0.280 4.635 4.350 0.008 0.000 0.276 4 T C 1.060 175.670 174.700 -0.149 0.000 0.974 4 T CA -0.112 61.898 62.100 -0.149 0.000 0.966 4 T CB 1.504 70.276 68.868 -0.159 0.000 1.072 4 T HN 0.781 nan 8.240 nan 0.000 0.538 5 E N 0.267 120.420 120.200 -0.079 0.000 2.058 5 E HA -0.187 4.168 4.350 0.008 0.000 0.194 5 E C 2.053 178.602 176.600 -0.085 0.000 0.997 5 E CA 1.531 57.899 56.400 -0.052 0.000 0.801 5 E CB -0.126 29.552 29.700 -0.036 0.000 0.746 5 E HN 0.712 nan 8.360 nan 0.000 0.450 6 K N 0.454 120.786 120.400 -0.114 0.000 2.009 6 K HA -0.217 4.108 4.320 0.008 0.000 0.210 6 K C 2.180 178.674 176.600 -0.177 0.000 1.049 6 K CA 2.065 58.281 56.287 -0.119 0.000 0.929 6 K CB -0.100 32.330 32.500 -0.116 0.000 0.714 6 K HN 0.152 nan 8.250 nan 0.000 0.440 7 Q N -0.079 119.532 119.800 -0.315 0.000 2.181 7 Q HA -0.217 4.128 4.340 0.008 0.000 0.205 7 Q C 1.682 177.469 176.000 -0.354 0.000 0.980 7 Q CA 1.786 57.300 55.803 -0.480 0.000 0.862 7 Q CB -0.196 27.941 28.738 -1.003 0.000 0.905 7 Q HN 0.476 nan 8.270 nan 0.000 0.429 8 D N 0.013 120.297 120.400 -0.193 0.000 2.149 8 D HA -0.085 4.560 4.640 0.008 0.000 0.201 8 D C 1.726 178.018 176.300 -0.014 0.000 0.972 8 D CA 1.158 55.185 54.000 0.045 0.000 0.835 8 D CB 0.032 40.893 40.800 0.101 0.000 0.966 8 D HN 0.232 nan 8.370 nan 0.000 0.476 9 A N 0.048 122.847 122.820 -0.035 0.000 1.969 9 A HA -0.032 4.293 4.320 0.008 0.000 0.218 9 A C 2.304 179.896 177.584 0.013 0.000 1.169 9 A CA 0.784 52.819 52.037 -0.004 0.000 0.635 9 A CB -0.646 18.348 19.000 -0.011 0.000 0.810 9 A HN 0.346 nan 8.150 nan 0.000 0.445 10 L N -0.612 120.599 121.223 -0.020 0.000 2.027 10 L HA -0.134 4.210 4.340 0.008 0.000 0.206 10 L C 2.629 179.552 176.870 0.088 0.000 1.074 10 L CA 1.500 56.356 54.840 0.026 0.000 0.745 10 L CB -0.822 41.225 42.059 -0.020 0.000 0.898 10 L HN 0.374 nan 8.230 nan 0.000 0.433 11 V N -0.376 119.509 119.914 -0.048 0.000 2.379 11 V HA -0.211 3.914 4.120 0.008 0.000 0.245 11 V C 2.640 178.786 176.094 0.086 0.000 1.044 11 V CA 2.099 64.299 62.300 -0.167 0.000 1.036 11 V CB -0.143 31.148 31.823 -0.886 0.000 0.664 11 V HN 0.602 nan 8.190 nan 0.000 0.453 12 S N -0.298 115.442 115.700 0.067 0.000 2.383 12 S HA -0.218 4.257 4.470 0.008 0.000 0.229 12 S C 2.168 176.947 174.600 0.297 0.000 1.030 12 S CA 1.922 60.227 58.200 0.175 0.000 1.002 12 S CB -0.911 62.352 63.200 0.105 0.000 0.829 12 S HN 0.613 nan 8.310 nan 0.000 0.467 13 S N 2.012 117.847 115.700 0.225 0.000 2.345 13 S HA -0.097 4.377 4.470 0.008 0.000 0.220 13 S C 2.346 177.111 174.600 0.274 0.000 1.031 13 S CA 1.520 59.848 58.200 0.214 0.000 0.996 13 S CB -0.648 62.641 63.200 0.148 0.000 0.882 13 S HN 0.841 nan 8.310 nan 0.000 0.445 14 S N 0.554 116.472 115.700 0.363 0.000 2.447 14 S HA -0.074 4.401 4.470 0.008 0.000 0.233 14 S C 1.619 176.497 174.600 0.464 0.000 1.006 14 S CA 0.809 59.248 58.200 0.399 0.000 0.957 14 S CB -0.668 62.831 63.200 0.499 0.000 0.773 14 S HN 0.557 nan 8.310 nan 0.000 0.507 15 F N 2.729 122.972 119.950 0.488 0.000 2.206 15 F HA 0.115 4.647 4.527 0.007 0.000 0.298 15 F C 2.327 178.340 175.800 0.356 0.000 1.090 15 F CA 1.283 59.592 58.000 0.516 0.000 1.323 15 F CB -0.328 38.976 39.000 0.508 0.000 1.028 15 F HN 0.065 nan 8.300 nan 0.000 0.492 16 E N 0.658 120.941 120.200 0.138 0.000 2.110 16 E HA -0.162 4.192 4.350 0.008 0.000 0.193 16 E C 2.369 178.948 176.600 -0.035 0.000 0.988 16 E CA 1.151 57.544 56.400 -0.012 0.000 0.804 16 E CB -0.641 29.117 29.700 0.097 0.000 0.745 16 E HN 0.491 nan 8.360 nan 0.000 0.458 17 A N 0.312 123.162 122.820 0.049 0.000 1.968 17 A HA -0.127 4.198 4.320 0.008 0.000 0.217 17 A C 1.990 179.572 177.584 -0.002 0.000 1.169 17 A CA 0.808 52.862 52.037 0.030 0.000 0.638 17 A CB -0.605 18.422 19.000 0.046 0.000 0.812 17 A HN 0.290 nan 8.150 nan 0.000 0.446 18 F N 0.898 120.751 119.950 -0.163 0.000 2.146 18 F HA -0.056 4.475 4.527 0.007 0.000 0.298 18 F C 1.915 177.615 175.800 -0.168 0.000 1.096 18 F CA 1.849 59.717 58.000 -0.221 0.000 1.275 18 F CB -0.195 38.592 39.000 -0.356 0.000 1.008 18 F HN 0.082 nan 8.300 nan 0.000 0.480 19 K N 0.360 120.461 120.400 -0.498 0.000 2.360 19 K HA -0.104 4.221 4.320 0.008 0.000 0.201 19 K C 2.189 178.591 176.600 -0.330 0.000 1.046 19 K CA 0.717 56.707 56.287 -0.496 0.000 0.945 19 K CB -0.405 31.854 32.500 -0.402 0.000 0.750 19 K HN 0.397 nan 8.250 nan 0.000 0.464 20 A N 1.566 124.259 122.820 -0.212 0.000 1.902 20 A HA -0.126 4.199 4.320 0.008 0.000 0.217 20 A C 1.118 178.569 177.584 -0.222 0.000 1.181 20 A CA 1.278 53.231 52.037 -0.141 0.000 0.623 20 A CB -0.023 18.955 19.000 -0.037 0.000 0.818 20 A HN 0.193 nan 8.150 nan 0.000 0.443 21 N N -0.600 117.901 118.700 -0.332 0.000 2.750 21 N HA 0.288 5.032 4.740 0.008 0.000 0.253 21 N C 0.615 175.716 175.510 -0.682 0.000 1.408 21 N CA -0.198 52.522 53.050 -0.551 0.000 0.780 21 N CB 0.499 38.503 38.487 -0.805 0.000 1.191 21 N HN 0.379 nan 8.380 nan 0.000 0.511 22 I N 0.573 120.813 120.570 -0.549 0.000 2.179 22 I HA 0.066 4.241 4.170 0.008 0.000 0.242 22 I C -0.824 175.113 176.117 -0.301 0.000 1.088 22 I CA 0.597 61.577 61.300 -0.534 0.000 1.357 22 I CB -1.421 36.353 38.000 -0.376 0.000 1.051 22 I HN 0.182 nan 8.210 nan 0.000 0.409 23 P HA -0.208 nan 4.420 nan 0.000 0.216 23 P C 1.776 178.991 177.300 -0.142 0.000 1.153 23 P CA 1.749 64.765 63.100 -0.139 0.000 0.848 23 P CB -0.016 31.606 31.700 -0.131 0.000 0.787 24 Q N -1.313 118.314 119.800 -0.287 0.000 2.049 24 Q HA -0.145 4.199 4.340 0.008 0.000 0.198 24 Q C 2.217 178.106 176.000 -0.184 0.000 0.971 24 Q CA 1.323 56.952 55.803 -0.290 0.000 0.833 24 Q CB -0.387 28.065 28.738 -0.478 0.000 0.896 24 Q HN 0.142 nan 8.270 nan 0.000 0.434 25 Y N -0.230 120.009 120.300 -0.101 0.000 2.373 25 Y HA -0.069 4.485 4.550 0.007 0.000 0.293 25 Y C 2.552 178.485 175.900 0.055 0.000 1.129 25 Y CA 1.087 59.160 58.100 -0.044 0.000 1.226 25 Y CB -0.660 37.733 38.460 -0.110 0.000 1.000 25 Y HN 0.242 nan 8.280 nan 0.000 0.549 26 S N -1.247 114.556 115.700 0.172 0.000 2.561 26 S HA -0.031 4.444 4.470 0.008 0.000 0.225 26 S C 1.820 176.610 174.600 0.316 0.000 0.977 26 S CA 0.683 59.023 58.200 0.232 0.000 0.926 26 S CB -0.654 62.693 63.200 0.245 0.000 0.769 26 S HN 0.138 nan 8.310 nan 0.000 0.533 27 V N 0.964 121.011 119.914 0.221 0.000 2.500 27 V HA -0.007 4.117 4.120 0.008 0.000 0.243 27 V C 2.551 178.748 176.094 0.172 0.000 1.039 27 V CA 1.196 63.613 62.300 0.196 0.000 1.053 27 V CB -0.223 31.658 31.823 0.097 0.000 0.695 27 V HN 0.456 nan 8.190 nan 0.000 0.463 28 V N -0.310 119.702 119.914 0.163 0.000 2.295 28 V HA -0.259 3.865 4.120 0.008 0.000 0.246 28 V C 2.182 178.355 176.094 0.132 0.000 1.049 28 V CA 2.412 64.789 62.300 0.128 0.000 1.024 28 V CB -0.737 31.165 31.823 0.132 0.000 0.648 28 V HN 0.554 nan 8.190 nan 0.000 0.447 29 F N 0.405 120.341 119.950 -0.023 0.000 2.026 29 F HA -0.235 4.297 4.527 0.007 0.000 0.296 29 F C 2.317 178.014 175.800 -0.171 0.000 1.133 29 F CA 1.829 59.758 58.000 -0.117 0.000 1.188 29 F CB -0.716 38.162 39.000 -0.202 0.000 0.968 29 F HN 0.164 nan 8.300 nan 0.000 0.476 30 Y N 0.426 120.757 120.300 0.051 0.000 2.181 30 Y HA -0.183 4.371 4.550 0.007 0.000 0.288 30 Y C 2.781 178.606 175.900 -0.125 0.000 1.146 30 Y CA 1.842 59.868 58.100 -0.123 0.000 1.164 30 Y CB -1.498 36.969 38.460 0.012 0.000 0.982 30 Y HN 0.042 nan 8.280 nan 0.000 0.515 31 T N -1.136 113.474 114.554 0.093 0.000 2.720 31 T HA -0.229 4.126 4.350 0.008 0.000 0.268 31 T C 2.301 176.986 174.700 -0.024 0.000 1.037 31 T CA 1.674 63.797 62.100 0.037 0.000 1.144 31 T CB -0.524 68.370 68.868 0.043 0.000 0.864 31 T HN 0.285 nan 8.240 nan 0.000 0.444 32 S N 0.370 116.033 115.700 -0.061 0.000 2.359 32 S HA -0.037 4.438 4.470 0.008 0.000 0.224 32 S C 2.013 176.538 174.600 -0.126 0.000 1.035 32 S CA 0.953 59.099 58.200 -0.091 0.000 1.018 32 S CB -0.427 62.709 63.200 -0.106 0.000 0.876 32 S HN 0.405 nan 8.310 nan 0.000 0.448 33 I N 1.044 121.487 120.570 -0.212 0.000 2.179 33 I HA -0.197 3.978 4.170 0.008 0.000 0.242 33 I C 2.043 178.102 176.117 -0.096 0.000 1.088 33 I CA 1.169 62.345 61.300 -0.205 0.000 1.357 33 I CB -0.315 37.474 38.000 -0.352 0.000 1.051 33 I HN 0.285 nan 8.210 nan 0.000 0.409 34 L N 0.193 121.376 121.223 -0.066 0.000 2.191 34 L HA -0.205 4.140 4.340 0.008 0.000 0.212 34 L C 2.568 179.423 176.870 -0.025 0.000 1.103 34 L CA 1.101 55.922 54.840 -0.031 0.000 0.769 34 L CB -0.547 41.502 42.059 -0.016 0.000 0.908 34 L HN 0.329 nan 8.230 nan 0.000 0.438 35 E N 0.959 121.140 120.200 -0.032 0.000 2.106 35 E HA -0.212 4.142 4.350 0.008 0.000 0.192 35 E C 1.443 178.029 176.600 -0.024 0.000 0.984 35 E CA 1.223 57.608 56.400 -0.025 0.000 0.806 35 E CB 0.251 29.934 29.700 -0.028 0.000 0.750 35 E HN 0.459 nan 8.360 nan 0.000 0.458 36 K N -0.980 119.401 120.400 -0.032 0.000 2.374 36 K HA 0.292 4.616 4.320 0.008 0.000 0.202 36 K C -0.356 176.234 176.600 -0.017 0.000 1.040 36 K CA 0.129 56.402 56.287 -0.023 0.000 1.085 36 K CB 1.714 34.197 32.500 -0.028 0.000 0.873 36 K HN -0.065 nan 8.250 nan 0.000 0.539 37 A N 1.639 124.449 122.820 -0.016 0.000 2.466 37 A HA 0.389 4.714 4.320 0.008 0.000 0.291 37 A C -2.335 175.251 177.584 0.003 0.000 1.234 37 A CA -1.406 50.628 52.037 -0.004 0.000 0.752 37 A CB 0.759 19.760 19.000 0.001 0.000 1.153 37 A HN -0.083 nan 8.150 nan 0.000 0.458 38 P HA -0.240 nan 4.420 nan 0.000 0.216 38 P C 1.723 179.025 177.300 0.003 0.000 1.157 38 P CA 2.369 65.470 63.100 0.001 0.000 0.880 38 P CB 0.324 32.024 31.700 -0.001 0.000 0.791 39 A N -0.545 122.277 122.820 0.004 0.000 2.067 39 A HA -0.000 4.324 4.320 0.008 0.000 0.219 39 A C 2.242 179.836 177.584 0.015 0.000 1.158 39 A CA 1.527 53.563 52.037 -0.001 0.000 0.661 39 A CB -1.448 17.545 19.000 -0.012 0.000 0.801 39 A HN 0.180 nan 8.150 nan 0.000 0.452 40 A N 0.667 123.519 122.820 0.054 0.000 1.884 40 A HA -0.300 4.025 4.320 0.008 0.000 0.219 40 A C 2.070 179.742 177.584 0.146 0.000 1.197 40 A CA 2.588 54.714 52.037 0.148 0.000 0.637 40 A CB -0.522 18.548 19.000 0.118 0.000 0.827 40 A HN 0.466 nan 8.150 nan 0.000 0.450 41 K N -0.169 120.259 120.400 0.046 0.000 2.103 41 K HA -0.164 4.161 4.320 0.008 0.000 0.207 41 K C 1.286 177.879 176.600 -0.011 0.000 1.048 41 K CA 2.052 58.342 56.287 0.004 0.000 0.930 41 K CB -0.288 32.205 32.500 -0.012 0.000 0.716 41 K HN 0.513 nan 8.250 nan 0.000 0.444 42 D N -0.354 120.037 120.400 -0.015 0.000 2.249 42 D HA -0.015 4.629 4.640 0.008 0.000 0.205 42 D C 1.828 178.080 176.300 -0.081 0.000 0.962 42 D CA 0.638 54.612 54.000 -0.043 0.000 0.860 42 D CB 0.145 40.922 40.800 -0.038 0.000 0.955 42 D HN 0.208 nan 8.370 nan 0.000 0.505 43 L N -0.274 120.892 121.223 -0.094 0.000 2.056 43 L HA -0.044 4.300 4.340 0.008 0.000 0.207 43 L C 0.565 177.194 176.870 -0.402 0.000 1.078 43 L CA 0.614 55.307 54.840 -0.245 0.000 0.749 43 L CB -0.243 41.615 42.059 -0.336 0.000 0.901 43 L HN -0.115 nan 8.230 nan 0.000 0.433 44 F N 0.022 119.775 119.950 -0.328 0.000 2.410 44 F HA 0.065 4.596 4.527 0.007 0.000 0.348 44 F C 1.699 177.152 175.800 -0.578 0.000 1.106 44 F CA -0.209 57.425 58.000 -0.611 0.000 1.163 44 F CB 1.087 39.495 39.000 -0.987 0.000 1.129 44 F HN -0.074 nan 8.300 nan 0.000 0.516 45 S N 2.811 118.295 115.700 -0.359 0.000 2.368 45 S HA -0.270 4.205 4.470 0.008 0.000 0.225 45 S C 1.642 176.194 174.600 -0.080 0.000 1.030 45 S CA 1.404 59.521 58.200 -0.138 0.000 0.999 45 S CB -1.004 62.208 63.200 0.019 0.000 0.844 45 S HN 0.657 nan 8.310 nan 0.000 0.459 46 F N 0.766 120.727 119.950 0.017 0.000 2.780 46 F HA 0.466 4.997 4.527 0.006 0.000 0.299 46 F C 1.522 177.267 175.800 -0.092 0.000 1.146 46 F CA -0.256 57.721 58.000 -0.038 0.000 1.428 46 F CB -0.541 38.425 39.000 -0.056 0.000 1.115 46 F HN 0.064 nan 8.300 nan 0.000 0.583 47 L N 0.520 121.584 121.223 -0.265 0.000 2.612 47 L HA 0.256 4.601 4.340 0.008 0.000 0.230 47 L C 2.482 179.298 176.870 -0.089 0.000 1.140 47 L CA 0.302 55.032 54.840 -0.184 0.000 0.896 47 L CB -0.670 41.238 42.059 -0.251 0.000 1.065 47 L HN 0.341 nan 8.230 nan 0.000 0.447 48 A N 1.465 124.248 122.820 -0.062 0.000 1.852 48 A HA -0.248 4.077 4.320 0.008 0.000 0.217 48 A C 1.379 178.950 177.584 -0.022 0.000 1.215 48 A CA 2.104 54.120 52.037 -0.034 0.000 0.641 48 A CB -0.620 18.371 19.000 -0.016 0.000 0.838 48 A HN 0.507 nan 8.150 nan 0.000 0.450 49 N N -0.232 118.463 118.700 -0.009 0.000 2.466 49 N HA 0.441 5.186 4.740 0.008 0.000 0.251 49 N C 0.447 175.951 175.510 -0.009 0.000 1.164 49 N CA 0.796 53.842 53.050 -0.006 0.000 0.888 49 N CB 0.437 38.925 38.487 0.001 0.000 1.177 49 N HN 0.881 nan 8.380 nan 0.000 0.498 50 G N -0.869 107.919 108.800 -0.020 0.000 2.725 50 G HA2 -0.242 3.723 3.960 0.008 0.000 0.220 50 G HA3 -0.242 3.723 3.960 0.008 0.000 0.220 50 G C -0.652 174.232 174.900 -0.026 0.000 1.357 50 G CA -0.785 44.302 45.100 -0.021 0.000 0.866 50 G HN 0.090 nan 8.290 nan 0.000 0.548 51 V N 1.422 121.329 119.914 -0.011 0.000 2.408 51 V HA 0.493 4.618 4.120 0.008 0.000 0.267 51 V C -0.031 176.071 176.094 0.013 0.000 1.047 51 V CA 0.576 62.878 62.300 0.003 0.000 0.937 51 V CB 1.372 33.231 31.823 0.060 0.000 0.999 51 V HN 0.763 nan 8.190 nan 0.000 0.472 52 D N 7.187 127.591 120.400 0.007 0.000 2.469 52 D HA 0.388 5.033 4.640 0.008 0.000 0.251 52 D C -1.401 174.905 176.300 0.010 0.000 1.173 52 D CA -1.914 52.090 54.000 0.007 0.000 0.882 52 D CB 2.521 43.323 40.800 0.003 0.000 1.129 52 D HN 0.221 nan 8.370 nan 0.000 0.549 53 P HA -0.111 nan 4.420 nan 0.000 0.222 53 P C 1.010 178.299 177.300 -0.018 0.000 1.147 53 P CA 0.942 64.043 63.100 0.001 0.000 0.790 53 P CB 0.079 31.770 31.700 -0.015 0.000 0.780 54 T N -4.926 109.617 114.554 -0.017 0.000 3.088 54 T HA 0.007 4.361 4.350 0.008 0.000 0.259 54 T C 1.020 175.709 174.700 -0.017 0.000 1.122 54 T CA -0.159 61.928 62.100 -0.021 0.000 1.095 54 T CB -0.809 68.049 68.868 -0.018 0.000 0.930 54 T HN -0.072 nan 8.240 nan 0.000 0.508 55 N N 3.442 122.134 118.700 -0.014 0.000 2.405 55 N HA 0.139 4.884 4.740 0.008 0.000 0.260 55 N C -1.492 173.998 175.510 -0.033 0.000 1.152 55 N CA -2.078 50.964 53.050 -0.015 0.000 0.948 55 N CB 1.636 40.121 38.487 -0.004 0.000 1.111 55 N HN 0.143 nan 8.380 nan 0.000 0.485 56 P HA -0.111 nan 4.420 nan 0.000 0.225 56 P C 0.777 178.044 177.300 -0.055 0.000 1.148 56 P CA 0.942 64.023 63.100 -0.032 0.000 0.779 56 P CB 0.614 32.305 31.700 -0.016 0.000 0.780 57 K N -0.202 120.154 120.400 -0.074 0.000 2.025 57 K HA -0.079 4.245 4.320 0.008 0.000 0.207 57 K C 2.267 178.611 176.600 -0.426 0.000 1.049 57 K CA 0.856 57.059 56.287 -0.140 0.000 0.933 57 K CB -0.645 31.829 32.500 -0.043 0.000 0.714 57 K HN 0.130 nan 8.250 nan 0.000 0.438 58 L N 1.143 122.092 121.223 -0.457 0.000 1.976 58 L HA -0.209 4.135 4.340 0.008 0.000 0.209 58 L C 2.474 179.249 176.870 -0.158 0.000 1.071 58 L CA 2.209 56.684 54.840 -0.609 0.000 0.746 58 L CB -0.734 41.181 42.059 -0.239 0.000 0.890 58 L HN 0.291 nan 8.230 nan 0.000 0.432 59 T N -3.101 111.431 114.554 -0.037 0.000 2.788 59 T HA -0.098 4.256 4.350 0.008 0.000 0.268 59 T C 1.872 176.606 174.700 0.058 0.000 1.044 59 T CA 0.928 63.058 62.100 0.049 0.000 1.139 59 T CB -1.360 67.506 68.868 -0.003 0.000 0.867 59 T HN 0.490 nan 8.240 nan 0.000 0.454 60 G N 0.285 109.090 108.800 0.007 0.000 2.408 60 G HA2 -0.200 3.765 3.960 0.008 0.000 0.217 60 G HA3 -0.200 3.765 3.960 0.008 0.000 0.217 60 G C 1.357 176.308 174.900 0.084 0.000 1.150 60 G CA 0.862 45.985 45.100 0.038 0.000 0.776 60 G HN 0.721 nan 8.290 nan 0.000 0.542 61 H N 0.790 119.840 119.070 -0.034 0.000 2.357 61 H HA 0.169 4.730 4.556 0.008 0.000 0.301 61 H C 2.654 178.127 175.328 0.242 0.000 1.082 61 H CA 1.662 57.762 56.048 0.087 0.000 1.342 61 H CB -0.029 29.709 29.762 -0.040 0.000 1.389 61 H HN 0.286 nan 8.280 nan 0.000 0.511 62 A N 0.284 123.340 122.820 0.392 0.000 1.969 62 A HA -0.168 4.157 4.320 0.008 0.000 0.218 62 A C 2.278 180.064 177.584 0.336 0.000 1.169 62 A CA 1.657 53.904 52.037 0.350 0.000 0.635 62 A CB -0.499 18.681 19.000 0.300 0.000 0.810 62 A HN 0.686 nan 8.150 nan 0.000 0.445 63 E N -0.196 120.177 120.200 0.289 0.000 2.072 63 E HA -0.196 4.159 4.350 0.008 0.000 0.190 63 E C 2.039 178.826 176.600 0.310 0.000 0.982 63 E CA 1.329 57.936 56.400 0.344 0.000 0.803 63 E CB -0.113 29.716 29.700 0.215 0.000 0.755 63 E HN 0.592 nan 8.360 nan 0.000 0.453 64 K N 0.477 120.977 120.400 0.166 0.000 2.032 64 K HA -0.177 4.147 4.320 0.008 0.000 0.209 64 K C 2.313 178.966 176.600 0.089 0.000 1.048 64 K CA 1.322 57.663 56.287 0.089 0.000 0.927 64 K CB -0.231 32.253 32.500 -0.027 0.000 0.712 64 K HN 0.174 nan 8.250 nan 0.000 0.441 65 L N 0.049 121.314 121.223 0.071 0.000 1.989 65 L HA -0.186 4.158 4.340 0.008 0.000 0.211 65 L C 2.008 178.909 176.870 0.052 0.000 1.071 65 L CA 1.577 56.457 54.840 0.066 0.000 0.749 65 L CB -0.280 41.843 42.059 0.107 0.000 0.890 65 L HN 0.162 nan 8.230 nan 0.000 0.431 66 F N -0.239 119.698 119.950 -0.023 0.000 2.234 66 F HA -0.116 4.415 4.527 0.007 0.000 0.299 66 F C 2.492 178.340 175.800 0.080 0.000 1.087 66 F CA 1.015 59.044 58.000 0.048 0.000 1.340 66 F CB -0.897 38.020 39.000 -0.139 0.000 1.031 66 F HN 0.165 nan 8.300 nan 0.000 0.500 67 A N -0.490 122.472 122.820 0.236 0.000 1.969 67 A HA -0.109 4.216 4.320 0.008 0.000 0.218 67 A C 2.102 179.599 177.584 -0.145 0.000 1.169 67 A CA 1.119 53.093 52.037 -0.106 0.000 0.635 67 A CB -0.761 18.310 19.000 0.119 0.000 0.810 67 A HN 0.259 nan 8.150 nan 0.000 0.445 68 L N -0.293 120.903 121.223 -0.045 0.000 2.109 68 L HA -0.053 4.291 4.340 0.008 0.000 0.207 68 L C 2.498 179.300 176.870 -0.114 0.000 1.086 68 L CA 1.444 56.243 54.840 -0.068 0.000 0.760 68 L CB -0.714 41.329 42.059 -0.026 0.000 0.910 68 L HN 0.221 nan 8.230 nan 0.000 0.437 69 V N -0.495 119.367 119.914 -0.086 0.000 2.453 69 V HA -0.159 3.966 4.120 0.008 0.000 0.247 69 V C 2.723 178.677 176.094 -0.232 0.000 1.048 69 V CA 1.243 63.490 62.300 -0.088 0.000 1.049 69 V CB -0.689 31.194 31.823 0.100 0.000 0.672 69 V HN 0.419 nan 8.190 nan 0.000 0.457 70 R N 0.690 121.011 120.500 -0.299 0.000 2.092 70 R HA -0.191 4.154 4.340 0.008 0.000 0.231 70 R C 2.015 178.108 176.300 -0.345 0.000 1.119 70 R CA 2.168 57.991 56.100 -0.461 0.000 0.970 70 R CB -0.603 29.275 30.300 -0.705 0.000 0.864 70 R HN 0.634 nan 8.270 nan 0.000 0.440 71 D N -0.367 119.866 120.400 -0.278 0.000 2.178 71 D HA -0.131 4.513 4.640 0.008 0.000 0.201 71 D C 1.838 178.009 176.300 -0.216 0.000 0.980 71 D CA 1.532 55.409 54.000 -0.205 0.000 0.842 71 D CB -0.002 40.709 40.800 -0.148 0.000 0.948 71 D HN 0.170 nan 8.370 nan 0.000 0.472 72 S N -0.876 114.678 115.700 -0.244 0.000 2.382 72 S HA -0.152 4.322 4.470 0.008 0.000 0.228 72 S C 2.097 176.449 174.600 -0.414 0.000 1.027 72 S CA 1.371 59.401 58.200 -0.283 0.000 0.991 72 S CB -0.523 62.516 63.200 -0.268 0.000 0.823 72 S HN 0.383 nan 8.310 nan 0.000 0.469 73 A N 0.992 123.530 122.820 -0.469 0.000 1.877 73 A HA 0.114 4.438 4.320 0.008 0.000 0.216 73 A C 2.424 179.806 177.584 -0.338 0.000 1.186 73 A CA 1.845 53.516 52.037 -0.610 0.000 0.620 73 A CB -1.786 17.032 19.000 -0.303 0.000 0.822 73 A HN 0.662 nan 8.150 nan 0.000 0.443 74 G N -1.112 107.566 108.800 -0.202 0.000 2.422 74 G HA2 -0.226 3.739 3.960 0.008 0.000 0.218 74 G HA3 -0.226 3.739 3.960 0.008 0.000 0.218 74 G C 1.617 176.445 174.900 -0.120 0.000 1.146 74 G CA 0.998 46.030 45.100 -0.112 0.000 0.769 74 G HN 0.643 nan 8.290 nan 0.000 0.547 75 Q N -0.433 119.266 119.800 -0.169 0.000 2.079 75 Q HA 0.093 4.438 4.340 0.008 0.000 0.200 75 Q C 2.673 178.579 176.000 -0.156 0.000 0.974 75 Q CA 0.667 56.383 55.803 -0.145 0.000 0.840 75 Q CB -0.180 28.466 28.738 -0.153 0.000 0.898 75 Q HN 0.443 nan 8.270 nan 0.000 0.430 76 L N 0.825 121.889 121.223 -0.264 0.000 2.056 76 L HA -0.190 4.154 4.340 0.008 0.000 0.207 76 L C 2.615 179.453 176.870 -0.054 0.000 1.078 76 L CA 1.173 55.860 54.840 -0.255 0.000 0.749 76 L CB -0.449 41.242 42.059 -0.613 0.000 0.901 76 L HN 0.187 nan 8.230 nan 0.000 0.433 77 K N 0.632 121.050 120.400 0.031 0.000 2.057 77 K HA -0.203 4.122 4.320 0.008 0.000 0.207 77 K C 2.045 178.676 176.600 0.051 0.000 1.049 77 K CA 1.523 57.907 56.287 0.161 0.000 0.931 77 K CB -0.042 32.570 32.500 0.187 0.000 0.714 77 K HN 0.262 nan 8.250 nan 0.000 0.440 78 A N 0.669 123.490 122.820 0.002 0.000 1.872 78 A HA -0.094 4.231 4.320 0.008 0.000 0.214 78 A C 2.009 179.584 177.584 -0.015 0.000 1.187 78 A CA 1.991 54.021 52.037 -0.011 0.000 0.614 78 A CB -0.323 18.662 19.000 -0.026 0.000 0.826 78 A HN 0.561 nan 8.150 nan 0.000 0.442 79 S N -3.858 111.824 115.700 -0.030 0.000 2.589 79 S HA 0.436 4.910 4.470 0.008 0.000 0.235 79 S C 1.314 175.896 174.600 -0.029 0.000 1.051 79 S CA 1.156 59.338 58.200 -0.030 0.000 0.978 79 S CB 0.374 63.550 63.200 -0.039 0.000 0.929 79 S HN 1.968 nan 8.310 nan 0.000 0.523 80 G N 0.309 109.088 108.800 -0.034 0.000 2.159 80 G HA2 -0.180 3.785 3.960 0.008 0.000 0.256 80 G HA3 -0.180 3.785 3.960 0.008 0.000 0.256 80 G C 0.067 174.933 174.900 -0.057 0.000 0.977 80 G CA 0.363 45.446 45.100 -0.028 0.000 0.652 80 G HN 0.928 nan 8.290 nan 0.000 0.531 81 T N -0.885 113.622 114.554 -0.079 0.000 2.923 81 T HA 0.597 4.952 4.350 0.008 0.000 0.311 81 T C -0.875 173.757 174.700 -0.112 0.000 1.183 81 T CA 0.041 62.089 62.100 -0.087 0.000 1.020 81 T CB 2.205 71.036 68.868 -0.062 0.000 1.165 81 T HN 0.701 nan 8.240 nan 0.000 0.482 82 V N 3.634 123.474 119.914 -0.123 0.000 2.735 82 V HA 0.809 4.934 4.120 0.008 0.000 0.310 82 V C -0.435 175.595 176.094 -0.108 0.000 1.061 82 V CA -0.694 61.526 62.300 -0.133 0.000 0.913 82 V CB 1.906 33.622 31.823 -0.178 0.000 1.005 82 V HN 0.696 nan 8.190 nan 0.000 0.428 83 V N 3.615 123.473 119.914 -0.093 0.000 2.823 83 V HA 0.953 5.077 4.120 0.008 0.000 0.312 83 V C -0.142 175.910 176.094 -0.069 0.000 1.072 83 V CA -0.222 62.034 62.300 -0.073 0.000 0.937 83 V CB 2.053 33.844 31.823 -0.054 0.000 1.013 83 V HN 1.130 nan 8.190 nan 0.000 0.430 84 A N 3.870 126.656 122.820 -0.058 0.000 2.337 84 A HA 0.658 4.983 4.320 0.008 0.000 0.329 84 A C -0.481 177.094 177.584 -0.016 0.000 1.146 84 A CA -0.620 51.393 52.037 -0.041 0.000 0.800 84 A CB 1.104 20.077 19.000 -0.045 0.000 1.220 84 A HN 0.866 nan 8.150 nan 0.000 0.472 85 D N 1.471 121.870 120.400 -0.001 0.000 2.478 85 D HA 0.253 4.898 4.640 0.008 0.000 0.234 85 D C 1.456 177.770 176.300 0.023 0.000 1.154 85 D CA 0.989 54.996 54.000 0.011 0.000 0.874 85 D CB 1.172 41.984 40.800 0.021 0.000 1.198 85 D HN 0.563 nan 8.370 nan 0.000 0.455 86 A N 3.398 126.230 122.820 0.020 0.000 1.972 86 A HA -0.079 4.246 4.320 0.008 0.000 0.219 86 A C 2.052 179.660 177.584 0.039 0.000 1.169 86 A CA 2.024 54.076 52.037 0.025 0.000 0.635 86 A CB -0.567 18.443 19.000 0.016 0.000 0.810 86 A HN 0.621 nan 8.150 nan 0.000 0.446 87 A N -0.691 122.153 122.820 0.040 0.000 1.898 87 A HA -0.005 4.319 4.320 0.008 0.000 0.216 87 A C 2.072 179.698 177.584 0.069 0.000 1.181 87 A CA 1.620 53.684 52.037 0.045 0.000 0.620 87 A CB -0.526 18.498 19.000 0.039 0.000 0.819 87 A HN 0.531 nan 8.150 nan 0.000 0.442 88 L N -0.072 121.207 121.223 0.094 0.000 2.201 88 L HA 0.029 4.374 4.340 0.008 0.000 0.212 88 L C 2.388 179.409 176.870 0.251 0.000 1.105 88 L CA 1.748 56.691 54.840 0.172 0.000 0.775 88 L CB -0.678 41.473 42.059 0.154 0.000 0.913 88 L HN 0.334 nan 8.230 nan 0.000 0.440 89 G N -1.666 107.222 108.800 0.147 0.000 2.408 89 G HA2 -0.240 3.725 3.960 0.008 0.000 0.217 89 G HA3 -0.240 3.725 3.960 0.008 0.000 0.217 89 G C 1.638 176.624 174.900 0.143 0.000 1.150 89 G CA 0.876 46.059 45.100 0.138 0.000 0.776 89 G HN 0.539 nan 8.290 nan 0.000 0.542 90 S N -0.195 115.561 115.700 0.093 0.000 2.446 90 S HA 0.014 4.489 4.470 0.008 0.000 0.225 90 S C 2.267 176.880 174.600 0.021 0.000 1.016 90 S CA 0.970 59.203 58.200 0.056 0.000 0.943 90 S CB -0.078 63.142 63.200 0.032 0.000 0.786 90 S HN 0.193 nan 8.310 nan 0.000 0.508 91 V N 2.356 122.262 119.914 -0.014 0.000 2.392 91 V HA -0.239 3.886 4.120 0.008 0.000 0.249 91 V C 2.154 178.104 176.094 -0.240 0.000 1.059 91 V CA 2.380 64.594 62.300 -0.144 0.000 1.051 91 V CB -0.891 30.806 31.823 -0.210 0.000 0.658 91 V HN 0.669 nan 8.190 nan 0.000 0.455 92 H N 0.214 119.304 119.070 0.035 0.000 2.470 92 H HA 0.248 4.808 4.556 0.007 0.000 0.289 92 H C 2.228 177.577 175.328 0.035 0.000 1.033 92 H CA 1.194 57.264 56.048 0.037 0.000 1.331 92 H CB -0.395 29.433 29.762 0.111 0.000 1.414 92 H HN 0.531 nan 8.280 nan 0.000 0.545 93 A N 1.320 124.212 122.820 0.121 0.000 2.186 93 A HA -0.285 4.040 4.320 0.008 0.000 0.219 93 A C 2.122 179.729 177.584 0.038 0.000 1.159 93 A CA 1.468 53.553 52.037 0.081 0.000 0.680 93 A CB -0.486 18.550 19.000 0.061 0.000 0.787 93 A HN 0.652 nan 8.150 nan 0.000 0.467 94 Q N 0.546 120.349 119.800 0.005 0.000 1.900 94 Q HA -0.191 4.154 4.340 0.008 0.000 0.219 94 Q C 1.557 177.555 176.000 -0.004 0.000 1.012 94 Q CA 2.246 58.039 55.803 -0.018 0.000 0.876 94 Q CB -0.347 28.356 28.738 -0.057 0.000 0.952 94 Q HN 0.754 nan 8.270 nan 0.000 0.419 95 K N -3.484 116.912 120.400 -0.007 0.000 3.132 95 K HA 0.327 4.651 4.320 0.008 0.000 0.256 95 K C 1.910 178.512 176.600 0.004 0.000 2.543 95 K CA 0.178 56.468 56.287 0.005 0.000 1.546 95 K CB -0.955 31.542 32.500 -0.005 0.000 2.799 95 K HN 0.162 nan 8.250 nan 0.000 0.477 96 A N 1.610 124.414 122.820 -0.026 0.000 2.214 96 A HA 0.008 4.332 4.320 0.008 0.000 0.221 96 A C 1.057 178.620 177.584 -0.035 0.000 1.167 96 A CA 1.389 53.407 52.037 -0.031 0.000 0.670 96 A CB -0.719 18.247 19.000 -0.056 0.000 0.797 96 A HN 0.158 nan 8.150 nan 0.000 0.477 97 V N 2.623 122.523 119.914 -0.023 0.000 2.149 97 V HA 0.101 4.226 4.120 0.008 0.000 0.245 97 V C 0.860 177.001 176.094 0.079 0.000 1.349 97 V CA 0.503 62.771 62.300 -0.054 0.000 1.289 97 V CB -0.970 30.877 31.823 0.040 0.000 1.401 97 V HN 0.623 nan 8.190 nan 0.000 0.501 98 T N -0.877 113.712 114.554 0.057 0.000 2.902 98 T HA 0.268 4.622 4.350 0.008 0.000 0.280 98 T C 0.938 175.764 174.700 0.211 0.000 0.992 98 T CA -0.791 61.376 62.100 0.113 0.000 1.015 98 T CB 1.454 70.362 68.868 0.066 0.000 1.044 98 T HN 0.392 nan 8.240 nan 0.000 0.520 99 D N 1.271 121.810 120.400 0.232 0.000 2.144 99 D HA -0.032 4.613 4.640 0.008 0.000 0.199 99 D C -0.719 175.737 176.300 0.259 0.000 0.984 99 D CA 1.156 55.337 54.000 0.303 0.000 0.834 99 D CB -1.680 39.215 40.800 0.158 0.000 0.955 99 D HN 0.453 nan 8.370 nan 0.000 0.465 100 P HA -0.092 nan 4.420 nan 0.000 0.218 100 P C 1.601 178.963 177.300 0.103 0.000 1.149 100 P CA 1.103 64.269 63.100 0.111 0.000 0.817 100 P CB 0.025 31.767 31.700 0.070 0.000 0.785 101 Q N -1.502 118.344 119.800 0.077 0.000 2.084 101 Q HA -0.148 4.197 4.340 0.008 0.000 0.202 101 Q C 2.083 178.088 176.000 0.009 0.000 0.978 101 Q CA 1.382 57.187 55.803 0.004 0.000 0.844 101 Q CB -0.934 27.757 28.738 -0.079 0.000 0.898 101 Q HN 0.331 nan 8.270 nan 0.000 0.426 102 F N 0.453 120.477 119.950 0.124 0.000 2.161 102 F HA -0.212 4.318 4.527 0.006 0.000 0.300 102 F C 2.449 178.370 175.800 0.201 0.000 1.089 102 F CA 1.018 59.137 58.000 0.198 0.000 1.282 102 F CB -0.500 38.599 39.000 0.164 0.000 1.010 102 F HN -0.137 nan 8.300 nan 0.000 0.485 103 V N -1.228 118.852 119.914 0.276 0.000 2.453 103 V HA -0.211 3.913 4.120 0.008 0.000 0.247 103 V C 2.242 178.366 176.094 0.051 0.000 1.048 103 V CA 1.205 63.595 62.300 0.149 0.000 1.049 103 V CB -0.774 31.116 31.823 0.113 0.000 0.672 103 V HN 0.156 nan 8.190 nan 0.000 0.457 104 V N 0.012 119.950 119.914 0.040 0.000 2.407 104 V HA -0.207 3.918 4.120 0.008 0.000 0.248 104 V C 2.400 178.454 176.094 -0.068 0.000 1.055 104 V CA 1.863 64.152 62.300 -0.018 0.000 1.049 104 V CB -0.327 31.483 31.823 -0.022 0.000 0.662 104 V HN 0.443 nan 8.190 nan 0.000 0.455 105 V N -0.195 119.698 119.914 -0.036 0.000 2.667 105 V HA -0.193 3.932 4.120 0.008 0.000 0.252 105 V C 2.335 178.315 176.094 -0.189 0.000 1.065 105 V CA 1.963 64.230 62.300 -0.056 0.000 1.083 105 V CB -0.576 31.338 31.823 0.152 0.000 0.692 105 V HN 0.571 nan 8.190 nan 0.000 0.468 106 K N 0.373 120.530 120.400 -0.405 0.000 2.057 106 K HA -0.203 4.122 4.320 0.008 0.000 0.206 106 K C 2.206 178.635 176.600 -0.286 0.000 1.050 106 K CA 1.657 57.501 56.287 -0.739 0.000 0.935 106 K CB -0.089 32.093 32.500 -0.531 0.000 0.715 106 K HN 0.492 nan 8.250 nan 0.000 0.439 107 E N -0.073 120.037 120.200 -0.150 0.000 2.077 107 E HA -0.186 4.168 4.350 0.008 0.000 0.193 107 E C 1.800 178.359 176.600 -0.068 0.000 0.989 107 E CA 1.026 57.379 56.400 -0.078 0.000 0.800 107 E CB -0.079 29.591 29.700 -0.050 0.000 0.746 107 E HN 0.449 nan 8.360 nan 0.000 0.452 108 A N 1.193 123.963 122.820 -0.083 0.000 1.902 108 A HA -0.165 4.159 4.320 0.008 0.000 0.217 108 A C 2.172 179.861 177.584 0.176 0.000 1.181 108 A CA 1.141 53.154 52.037 -0.040 0.000 0.623 108 A CB -0.647 18.160 19.000 -0.321 0.000 0.818 108 A HN 0.380 nan 8.150 nan 0.000 0.443 109 L N -0.382 120.936 121.223 0.159 0.000 2.017 109 L HA -0.145 4.199 4.340 0.008 0.000 0.208 109 L C 2.354 179.183 176.870 -0.068 0.000 1.073 109 L CA 1.608 56.473 54.840 0.041 0.000 0.745 109 L CB -0.241 41.667 42.059 -0.251 0.000 0.894 109 L HN 0.419 nan 8.230 nan 0.000 0.432 110 L N -0.350 120.831 121.223 -0.069 0.000 2.093 110 L HA -0.217 4.128 4.340 0.008 0.000 0.208 110 L C 2.661 179.453 176.870 -0.130 0.000 1.085 110 L CA 1.343 56.172 54.840 -0.018 0.000 0.755 110 L CB -0.665 41.457 42.059 0.105 0.000 0.904 110 L HN 0.286 nan 8.230 nan 0.000 0.435 111 K N -0.236 120.094 120.400 -0.115 0.000 2.148 111 K HA -0.129 4.196 4.320 0.008 0.000 0.204 111 K C 1.940 178.437 176.600 -0.172 0.000 1.050 111 K CA 1.535 57.718 56.287 -0.174 0.000 0.942 111 K CB 0.068 32.513 32.500 -0.092 0.000 0.724 111 K HN 0.254 nan 8.250 nan 0.000 0.446 112 T N 1.630 116.141 114.554 -0.072 0.000 2.896 112 T HA -0.025 4.330 4.350 0.008 0.000 0.263 112 T C 1.726 176.289 174.700 -0.229 0.000 1.050 112 T CA 0.559 62.619 62.100 -0.067 0.000 1.140 112 T CB 0.071 68.996 68.868 0.096 0.000 0.877 112 T HN 0.094 nan 8.240 nan 0.000 0.457 113 I N 1.536 121.952 120.570 -0.256 0.000 2.394 113 I HA -0.051 4.123 4.170 0.008 0.000 0.251 113 I C 2.327 178.291 176.117 -0.254 0.000 1.136 113 I CA 1.263 62.385 61.300 -0.296 0.000 1.425 113 I CB -0.808 36.929 38.000 -0.437 0.000 1.079 113 I HN 0.267 nan 8.210 nan 0.000 0.425 114 K N 1.307 121.425 120.400 -0.470 0.000 2.057 114 K HA -0.122 4.202 4.320 0.008 0.000 0.206 114 K C 2.177 178.517 176.600 -0.434 0.000 1.050 114 K CA 1.457 57.282 56.287 -0.769 0.000 0.935 114 K CB 0.037 31.809 32.500 -1.214 0.000 0.715 114 K HN 0.195 nan 8.250 nan 0.000 0.439 115 A N 0.883 123.490 122.820 -0.356 0.000 1.972 115 A HA -0.068 4.256 4.320 0.008 0.000 0.219 115 A C 2.237 179.609 177.584 -0.353 0.000 1.169 115 A CA 1.750 53.631 52.037 -0.260 0.000 0.635 115 A CB -0.597 18.313 19.000 -0.151 0.000 0.810 115 A HN 0.490 nan 8.150 nan 0.000 0.446 116 A N -0.193 122.272 122.820 -0.593 0.000 1.897 116 A HA 0.083 4.408 4.320 0.008 0.000 0.215 116 A C 2.234 179.663 177.584 -0.260 0.000 1.181 116 A CA 1.797 53.375 52.037 -0.765 0.000 0.620 116 A CB -0.953 17.558 19.000 -0.815 0.000 0.821 116 A HN 1.086 nan 8.150 nan 0.000 0.443 117 V N -3.077 116.765 119.914 -0.120 0.000 2.951 117 V HA 0.415 4.539 4.120 0.008 0.000 0.255 117 V C 1.723 177.840 176.094 0.039 0.000 1.088 117 V CA 0.907 63.221 62.300 0.024 0.000 1.109 117 V CB -1.397 30.520 31.823 0.156 0.000 0.724 117 V HN 1.485 nan 8.190 nan 0.000 0.471 118 G N 2.311 111.109 108.800 -0.003 0.000 2.565 118 G HA2 -0.459 3.506 3.960 0.008 0.000 0.295 118 G HA3 -0.459 3.506 3.960 0.008 0.000 0.295 118 G C 0.593 175.530 174.900 0.062 0.000 1.165 118 G CA 0.873 45.980 45.100 0.010 0.000 0.977 118 G HN 0.848 nan 8.290 nan 0.000 0.546 119 D N 0.776 121.214 120.400 0.064 0.000 2.378 119 D HA 0.063 4.707 4.640 0.008 0.000 0.222 119 D C 1.788 178.156 176.300 0.112 0.000 0.980 119 D CA 1.411 55.460 54.000 0.082 0.000 0.907 119 D CB -0.153 40.681 40.800 0.055 0.000 0.899 119 D HN 0.416 nan 8.370 nan 0.000 0.527 120 K N -0.345 120.130 120.400 0.125 0.000 2.487 120 K HA 0.083 4.407 4.320 0.008 0.000 0.192 120 K C 0.141 176.859 176.600 0.197 0.000 1.027 120 K CA -0.340 56.026 56.287 0.132 0.000 1.054 120 K CB -0.246 32.322 32.500 0.113 0.000 0.824 120 K HN 0.319 nan 8.250 nan 0.000 0.510 121 W N 1.887 123.197 121.300 0.016 0.000 2.216 121 W HA 0.111 4.776 4.660 0.007 0.000 0.326 121 W C -0.183 176.351 176.519 0.025 0.000 1.319 121 W CA 0.477 57.833 57.345 0.020 0.000 1.213 121 W CB 0.623 30.085 29.460 0.004 0.000 1.171 121 W HN 0.078 nan 8.180 nan 0.000 0.557 122 S N 2.455 117.827 115.700 -0.546 0.000 2.596 122 S HA 0.095 4.569 4.470 0.008 0.000 0.270 122 S C -0.003 174.139 174.600 -0.764 0.000 1.155 122 S CA -0.601 57.320 58.200 -0.464 0.000 0.827 122 S CB 1.806 64.874 63.200 -0.219 0.000 1.130 122 S HN 0.545 nan 8.310 nan 0.000 0.467 123 D N 0.482 120.628 120.400 -0.423 0.000 2.178 123 D HA -0.081 4.564 4.640 0.008 0.000 0.201 123 D C 1.526 177.654 176.300 -0.288 0.000 0.980 123 D CA 1.732 55.534 54.000 -0.329 0.000 0.842 123 D CB 0.009 40.722 40.800 -0.144 0.000 0.948 123 D HN 0.683 nan 8.370 nan 0.000 0.472 124 E N -0.761 119.296 120.200 -0.238 0.000 2.085 124 E HA -0.188 4.167 4.350 0.008 0.000 0.194 124 E C 1.909 178.400 176.600 -0.182 0.000 0.994 124 E CA 0.670 56.965 56.400 -0.175 0.000 0.801 124 E CB -0.106 29.511 29.700 -0.140 0.000 0.743 124 E HN 0.243 nan 8.360 nan 0.000 0.453 125 L N 0.473 121.541 121.223 -0.259 0.000 2.017 125 L HA -0.165 4.179 4.340 0.008 0.000 0.208 125 L C 2.346 179.160 176.870 -0.093 0.000 1.073 125 L CA 1.955 56.696 54.840 -0.165 0.000 0.745 125 L CB -0.931 40.983 42.059 -0.241 0.000 0.894 125 L HN -0.007 nan 8.230 nan 0.000 0.432 126 S N -0.884 114.556 115.700 -0.434 0.000 2.359 126 S HA -0.264 4.211 4.470 0.008 0.000 0.224 126 S C 2.272 176.918 174.600 0.077 0.000 1.035 126 S CA 1.446 59.562 58.200 -0.139 0.000 1.018 126 S CB -0.370 62.706 63.200 -0.206 0.000 0.876 126 S HN 0.473 nan 8.310 nan 0.000 0.448 127 R N 1.474 121.962 120.500 -0.020 0.000 2.091 127 R HA 0.083 4.428 4.340 0.008 0.000 0.238 127 R C 2.269 178.609 176.300 0.067 0.000 1.136 127 R CA 1.852 57.966 56.100 0.024 0.000 0.959 127 R CB -1.280 29.001 30.300 -0.033 0.000 0.856 127 R HN 0.443 nan 8.270 nan 0.000 0.437 128 A N -0.998 121.838 122.820 0.026 0.000 1.902 128 A HA -0.161 4.163 4.320 0.008 0.000 0.217 128 A C 2.077 179.727 177.584 0.109 0.000 1.181 128 A CA 1.502 53.538 52.037 -0.002 0.000 0.623 128 A CB -1.037 17.882 19.000 -0.135 0.000 0.818 128 A HN 0.546 nan 8.150 nan 0.000 0.443 129 W N 0.109 121.489 121.300 0.133 0.000 2.418 129 W HA -0.015 4.649 4.660 0.007 0.000 0.292 129 W C 2.326 178.934 176.519 0.149 0.000 1.213 129 W CA 1.230 58.661 57.345 0.143 0.000 1.283 129 W CB -0.225 29.312 29.460 0.128 0.000 1.119 129 W HN 0.443 nan 8.180 nan 0.000 0.542 130 E N -0.074 120.330 120.200 0.340 0.000 2.058 130 E HA -0.221 4.133 4.350 0.008 0.000 0.194 130 E C 2.050 178.788 176.600 0.229 0.000 0.997 130 E CA 1.849 58.400 56.400 0.253 0.000 0.801 130 E CB -0.626 29.179 29.700 0.175 0.000 0.746 130 E HN 0.076 nan 8.360 nan 0.000 0.450 131 V N 1.305 121.342 119.914 0.205 0.000 2.358 131 V HA -0.245 3.880 4.120 0.008 0.000 0.246 131 V C 2.307 178.434 176.094 0.055 0.000 1.047 131 V CA 1.811 64.209 62.300 0.164 0.000 1.035 131 V CB -0.677 31.309 31.823 0.273 0.000 0.658 131 V HN 0.329 nan 8.190 nan 0.000 0.452 132 A N -1.076 121.756 122.820 0.020 0.000 1.969 132 A HA -0.240 4.084 4.320 0.008 0.000 0.218 132 A C 2.152 179.689 177.584 -0.079 0.000 1.169 132 A CA 1.914 53.833 52.037 -0.197 0.000 0.635 132 A CB -0.677 18.142 19.000 -0.300 0.000 0.810 132 A HN 0.653 nan 8.150 nan 0.000 0.445 133 Y N 0.947 121.239 120.300 -0.014 0.000 2.220 133 Y HA -0.148 4.408 4.550 0.009 0.000 0.291 133 Y C 1.771 177.667 175.900 -0.006 0.000 1.129 133 Y CA 1.846 59.958 58.100 0.020 0.000 1.161 133 Y CB -0.111 38.407 38.460 0.098 0.000 0.997 133 Y HN 0.319 nan 8.280 nan 0.000 0.522 134 D N 0.069 120.540 120.400 0.118 0.000 2.117 134 D HA -0.151 4.494 4.640 0.008 0.000 0.197 134 D C 1.985 178.207 176.300 -0.130 0.000 0.987 134 D CA 1.433 55.443 54.000 0.016 0.000 0.829 134 D CB -0.133 40.714 40.800 0.079 0.000 0.961 134 D HN 0.409 nan 8.370 nan 0.000 0.460 135 E N 0.332 120.454 120.200 -0.130 0.000 2.106 135 E HA -0.117 4.237 4.350 0.008 0.000 0.192 135 E C 2.171 178.646 176.600 -0.210 0.000 0.984 135 E CA 0.216 56.518 56.400 -0.164 0.000 0.806 135 E CB -0.402 29.192 29.700 -0.176 0.000 0.750 135 E HN 0.237 nan 8.360 nan 0.000 0.458 136 L N 0.740 121.812 121.223 -0.250 0.000 2.109 136 L HA 0.045 4.390 4.340 0.008 0.000 0.207 136 L C 2.094 178.771 176.870 -0.320 0.000 1.086 136 L CA 1.741 56.423 54.840 -0.264 0.000 0.760 136 L CB -0.696 41.204 42.059 -0.266 0.000 0.910 136 L HN 0.030 nan 8.230 nan 0.000 0.437 137 A N -0.499 122.053 122.820 -0.446 0.000 1.930 137 A HA -0.029 4.296 4.320 0.008 0.000 0.217 137 A C 2.416 179.663 177.584 -0.562 0.000 1.175 137 A CA 1.552 53.249 52.037 -0.567 0.000 0.627 137 A CB -0.969 17.649 19.000 -0.637 0.000 0.815 137 A HN 0.540 nan 8.150 nan 0.000 0.443 138 A N -0.287 122.307 122.820 -0.376 0.000 1.929 138 A HA 0.281 4.605 4.320 0.008 0.000 0.216 138 A C 2.446 179.902 177.584 -0.213 0.000 1.176 138 A CA 1.684 53.553 52.037 -0.280 0.000 0.628 138 A CB -0.828 18.055 19.000 -0.194 0.000 0.816 138 A HN 0.944 nan 8.150 nan 0.000 0.444 139 A N -0.080 122.624 122.820 -0.193 0.000 1.930 139 A HA -0.025 4.300 4.320 0.008 0.000 0.217 139 A C 2.091 179.602 177.584 -0.122 0.000 1.175 139 A CA 1.377 53.330 52.037 -0.140 0.000 0.627 139 A CB -0.536 18.384 19.000 -0.133 0.000 0.815 139 A HN 0.470 nan 8.150 nan 0.000 0.443 140 I N -0.402 120.076 120.570 -0.154 0.000 2.226 140 I HA -0.267 3.908 4.170 0.008 0.000 0.245 140 I C 2.406 178.484 176.117 -0.064 0.000 1.100 140 I CA 1.443 62.682 61.300 -0.101 0.000 1.374 140 I CB -0.181 37.732 38.000 -0.146 0.000 1.057 140 I HN 0.304 nan 8.210 nan 0.000 0.413 141 K N 0.364 120.680 120.400 -0.139 0.000 2.097 141 K HA -0.171 4.154 4.320 0.008 0.000 0.205 141 K C 1.784 178.355 176.600 -0.050 0.000 1.050 141 K CA 1.085 57.320 56.287 -0.088 0.000 0.938 141 K CB -0.049 32.342 32.500 -0.182 0.000 0.718 141 K HN -0.000 nan 8.250 nan 0.000 0.442 142 K N -0.287 120.071 120.400 -0.070 0.000 2.374 142 K HA 0.203 4.527 4.320 0.008 0.000 0.196 142 K C -0.024 176.558 176.600 -0.030 0.000 1.023 142 K CA -0.073 56.187 56.287 -0.046 0.000 1.103 142 K CB 0.927 33.393 32.500 -0.056 0.000 0.848 142 K HN 0.132 nan 8.250 nan 0.000 0.528 143 A N 0.000 122.804 122.820 -0.026 0.000 2.254 143 A HA 0.000 4.325 4.320 0.008 0.000 0.244 143 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 143 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486