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 2b2a_1_C DATA FIRST_RESID 12 DATA SEQUENCE QMLTRKEDLL TVLKQISALK YVSNLYEFLL ATEKIVQTSE LDTQFQEFLT DATA SEQUENCE TTIIASEQNL VENYKQXXXX XXXXXMTIKQ VIDDSIILLG XKQNYVQQIG DATA SEQUENCE TTTIGFYVEY XXXXXXRQTL YSSNFRNLLN IFGEEDFKYF LIDFLVFTKV DATA SEQUENCE EQNGYLQVAG VCLNQYXXXX XXXKKWYKNN 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.024 176.000 0.041 0.000 1.003 12 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 12 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 13 M N 1.173 120.796 119.600 0.039 0.000 4.047 13 M HA -0.213 4.267 4.480 -0.000 0.000 0.157 13 M C -1.141 175.196 176.300 0.062 0.000 1.532 13 M CA -0.090 55.236 55.300 0.043 0.000 1.097 13 M CB -0.245 32.376 32.600 0.036 0.000 1.346 13 M HN 0.285 nan 8.290 nan 0.000 0.190 14 L N 3.705 124.965 121.223 0.061 0.000 2.416 14 L HA 0.451 4.791 4.340 -0.000 0.000 0.272 14 L C 0.786 177.706 176.870 0.084 0.000 1.161 14 L CA 0.861 55.750 54.840 0.083 0.000 0.845 14 L CB 1.228 43.326 42.059 0.065 0.000 1.119 14 L HN 0.628 nan 8.230 nan 0.000 0.464 15 T N 3.369 117.993 114.554 0.116 0.000 2.918 15 T HA 0.528 4.877 4.350 -0.000 0.000 0.286 15 T C 0.202 174.965 174.700 0.106 0.000 1.026 15 T CA -0.839 61.307 62.100 0.077 0.000 1.031 15 T CB 1.281 70.167 68.868 0.031 0.000 1.046 15 T HN 0.371 nan 8.240 nan 0.000 0.479 16 R N 1.305 121.834 120.500 0.048 0.000 2.539 16 R HA 0.221 4.560 4.340 -0.000 0.000 0.275 16 R C 1.655 177.943 176.300 -0.021 0.000 1.077 16 R CA -0.490 55.641 56.100 0.051 0.000 1.097 16 R CB 0.730 31.040 30.300 0.016 0.000 1.018 16 R HN 0.671 nan 8.270 nan 0.000 0.483 17 K N 2.389 122.782 120.400 -0.011 0.000 2.020 17 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 17 K C 1.706 178.178 176.600 -0.214 0.000 1.050 17 K CA 2.078 58.227 56.287 -0.229 0.000 0.929 17 K CB 0.098 32.530 32.500 -0.113 0.000 0.714 17 K HN 0.647 nan 8.250 nan 0.000 0.443 18 E N 0.649 120.778 120.200 -0.117 0.000 2.204 18 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 18 E C 1.095 177.624 176.600 -0.119 0.000 0.990 18 E CA 1.443 57.778 56.400 -0.109 0.000 0.821 18 E CB -0.278 29.382 29.700 -0.066 0.000 0.750 18 E HN 0.424 nan 8.360 nan 0.000 0.477 19 D N 0.955 121.288 120.400 -0.113 0.000 2.137 19 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 19 D C 2.168 178.370 176.300 -0.163 0.000 0.970 19 D CA 0.636 54.571 54.000 -0.108 0.000 0.837 19 D CB -0.251 40.505 40.800 -0.075 0.000 0.981 19 D HN 0.179 nan 8.370 nan 0.000 0.475 20 L N 1.124 122.206 121.223 -0.236 0.000 1.989 20 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 20 L C 2.258 178.924 176.870 -0.341 0.000 1.071 20 L CA 1.475 56.096 54.840 -0.365 0.000 0.749 20 L CB -0.734 40.995 42.059 -0.550 0.000 0.890 20 L HN -0.027 nan 8.230 nan 0.000 0.431 21 L N -0.725 120.317 121.223 -0.301 0.000 2.042 21 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 21 L C 2.583 179.349 176.870 -0.172 0.000 1.076 21 L CA 1.971 56.670 54.840 -0.236 0.000 0.749 21 L CB -1.267 40.672 42.059 -0.200 0.000 0.893 21 L HN 0.565 nan 8.230 nan 0.000 0.432 22 T N -3.310 111.157 114.554 -0.144 0.000 2.777 22 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 22 T C 1.810 176.448 174.700 -0.104 0.000 1.040 22 T CA 1.213 63.249 62.100 -0.106 0.000 1.141 22 T CB -0.768 68.050 68.868 -0.084 0.000 0.868 22 T HN 0.088 nan 8.240 nan 0.000 0.444 23 V N 1.691 121.531 119.914 -0.123 0.000 2.343 23 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 23 V C 2.783 178.807 176.094 -0.117 0.000 1.051 23 V CA 1.490 63.725 62.300 -0.108 0.000 1.036 23 V CB -0.770 30.981 31.823 -0.120 0.000 0.654 23 V HN 0.450 nan 8.190 nan 0.000 0.451 24 L N 0.358 121.483 121.223 -0.163 0.000 2.056 24 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 24 L C 2.626 179.426 176.870 -0.118 0.000 1.078 24 L CA 1.988 56.733 54.840 -0.158 0.000 0.749 24 L CB -0.609 41.327 42.059 -0.206 0.000 0.901 24 L HN 0.468 nan 8.230 nan 0.000 0.433 25 K N -0.292 120.043 120.400 -0.108 0.000 2.288 25 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 25 K C 1.820 178.383 176.600 -0.062 0.000 1.048 25 K CA 1.065 57.303 56.287 -0.083 0.000 0.956 25 K CB -0.151 32.302 32.500 -0.078 0.000 0.746 25 K HN 0.337 nan 8.250 nan 0.000 0.461 26 Q N 0.676 120.440 119.800 -0.060 0.000 2.245 26 Q HA 0.140 4.480 4.340 -0.000 0.000 0.201 26 Q C 0.181 176.164 176.000 -0.029 0.000 0.955 26 Q CA 0.398 56.177 55.803 -0.040 0.000 0.870 26 Q CB 0.149 28.864 28.738 -0.038 0.000 0.945 26 Q HN 0.360 nan 8.270 nan 0.000 0.461 27 I N 1.927 122.474 120.570 -0.038 0.000 2.329 27 I HA -0.042 4.128 4.170 -0.000 0.000 0.295 27 I C 1.287 177.391 176.117 -0.022 0.000 1.109 27 I CA -0.220 61.067 61.300 -0.021 0.000 1.297 27 I CB 0.888 38.861 38.000 -0.046 0.000 1.433 27 I HN 0.157 nan 8.210 nan 0.000 0.509 28 S N 4.476 120.177 115.700 0.003 0.000 2.442 28 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 28 S C 1.963 176.574 174.600 0.018 0.000 1.007 28 S CA 0.792 58.997 58.200 0.007 0.000 0.965 28 S CB -0.062 63.147 63.200 0.015 0.000 0.773 28 S HN 0.723 nan 8.310 nan 0.000 0.504 29 A N 1.147 123.992 122.820 0.042 0.000 2.066 29 A HA 0.352 4.672 4.320 -0.000 0.000 0.218 29 A C 1.216 178.799 177.584 -0.001 0.000 1.157 29 A CA 0.459 52.539 52.037 0.072 0.000 0.670 29 A CB -0.435 18.691 19.000 0.211 0.000 0.804 29 A HN 0.580 nan 8.150 nan 0.000 0.453 30 L N 0.464 121.635 121.223 -0.087 0.000 2.353 30 L HA 0.206 4.546 4.340 -0.000 0.000 0.269 30 L C 0.713 177.555 176.870 -0.047 0.000 1.085 30 L CA -0.328 54.430 54.840 -0.136 0.000 0.938 30 L CB 0.805 42.712 42.059 -0.253 0.000 1.312 30 L HN 0.266 nan 8.230 nan 0.000 0.429 31 K N 1.390 121.794 120.400 0.007 0.000 2.365 31 K HA -0.058 4.262 4.320 -0.000 0.000 0.199 31 K C -0.070 176.591 176.600 0.101 0.000 1.045 31 K CA 0.887 57.201 56.287 0.045 0.000 0.962 31 K CB 0.254 32.792 32.500 0.062 0.000 0.759 31 K HN 0.284 nan 8.250 nan 0.000 0.469 32 Y N 0.788 121.076 120.300 -0.020 0.000 2.328 32 Y HA 0.316 4.866 4.550 0.000 0.000 0.336 32 Y C -1.217 174.698 175.900 0.027 0.000 0.960 32 Y CA -0.993 57.121 58.100 0.023 0.000 1.134 32 Y CB 1.243 39.739 38.460 0.060 0.000 1.166 32 Y HN -0.372 nan 8.280 nan 0.000 0.464 33 V N 5.191 124.829 119.914 -0.461 0.000 2.668 33 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 33 V C -0.800 175.014 176.094 -0.465 0.000 1.071 33 V CA -0.565 61.546 62.300 -0.315 0.000 0.894 33 V CB 1.555 33.273 31.823 -0.175 0.000 1.008 33 V HN 0.756 nan 8.190 nan 0.000 0.425 34 S N 3.323 118.845 115.700 -0.297 0.000 2.615 34 S HA 0.599 5.069 4.470 -0.000 0.000 0.269 34 S C -1.321 173.259 174.600 -0.034 0.000 1.161 34 S CA -0.664 57.424 58.200 -0.187 0.000 0.817 34 S CB 1.919 65.005 63.200 -0.190 0.000 1.131 34 S HN 1.073 nan 8.310 nan 0.000 0.467 35 N N 1.365 120.069 118.700 0.007 0.000 2.463 35 N HA 0.300 5.040 4.740 -0.000 0.000 0.270 35 N C 0.830 176.381 175.510 0.067 0.000 1.205 35 N CA -0.763 52.304 53.050 0.028 0.000 0.974 35 N CB 0.186 38.689 38.487 0.026 0.000 1.197 35 N HN 0.442 nan 8.380 nan 0.000 0.504 36 L N 0.433 121.671 121.223 0.025 0.000 2.083 36 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 36 L C 1.876 178.790 176.870 0.074 0.000 1.083 36 L CA 1.597 56.460 54.840 0.038 0.000 0.752 36 L CB -1.279 40.727 42.059 -0.088 0.000 0.899 36 L HN 0.736 nan 8.230 nan 0.000 0.433 37 Y N 0.622 120.873 120.300 -0.081 0.000 2.114 37 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 37 Y C 2.442 178.327 175.900 -0.024 0.000 1.165 37 Y CA 2.269 60.321 58.100 -0.080 0.000 1.148 37 Y CB -0.132 38.272 38.460 -0.093 0.000 0.972 37 Y HN 0.295 nan 8.280 nan 0.000 0.504 38 E N -0.620 119.600 120.200 0.033 0.000 2.150 38 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 38 E C 2.101 178.703 176.600 0.004 0.000 0.985 38 E CA 1.173 57.558 56.400 -0.025 0.000 0.814 38 E CB -0.773 28.977 29.700 0.084 0.000 0.752 38 E HN 0.582 nan 8.360 nan 0.000 0.466 39 F N 1.425 121.348 119.950 -0.045 0.000 2.113 39 F HA -0.098 4.429 4.527 0.000 0.000 0.297 39 F C 2.113 177.830 175.800 -0.139 0.000 1.103 39 F CA 1.006 58.999 58.000 -0.013 0.000 1.248 39 F CB -0.259 38.746 39.000 0.009 0.000 0.999 39 F HN -0.101 nan 8.300 nan 0.000 0.475 40 L N -0.527 120.554 121.223 -0.236 0.000 2.131 40 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 40 L C 2.327 178.952 176.870 -0.407 0.000 1.092 40 L CA 0.534 55.127 54.840 -0.412 0.000 0.759 40 L CB -0.691 41.179 42.059 -0.314 0.000 0.903 40 L HN 0.255 nan 8.230 nan 0.000 0.435 41 L N -0.039 120.947 121.223 -0.395 0.000 2.023 41 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 41 L C 2.727 179.446 176.870 -0.253 0.000 1.073 41 L CA 1.996 56.630 54.840 -0.344 0.000 0.745 41 L CB -0.925 40.897 42.059 -0.396 0.000 0.900 41 L HN 0.132 nan 8.230 nan 0.000 0.435 42 A N -1.271 121.411 122.820 -0.230 0.000 1.940 42 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 42 A C 2.175 179.620 177.584 -0.230 0.000 1.176 42 A CA 2.304 54.237 52.037 -0.173 0.000 0.631 42 A CB -1.193 17.753 19.000 -0.090 0.000 0.814 42 A HN 0.572 nan 8.150 nan 0.000 0.446 43 T N -3.180 111.138 114.554 -0.393 0.000 3.148 43 T HA 0.173 4.523 4.350 -0.000 0.000 0.253 43 T C 0.399 174.955 174.700 -0.241 0.000 1.134 43 T CA 0.729 62.613 62.100 -0.359 0.000 1.051 43 T CB -0.393 68.124 68.868 -0.586 0.000 0.959 43 T HN 0.626 nan 8.240 nan 0.000 0.525 44 E N 0.180 120.244 120.200 -0.228 0.000 2.637 44 E HA -0.201 4.149 4.350 -0.000 0.000 0.265 44 E C 0.739 177.240 176.600 -0.166 0.000 1.073 44 E CA 0.327 56.627 56.400 -0.167 0.000 0.778 44 E CB -0.730 28.903 29.700 -0.111 0.000 1.362 44 E HN 0.401 nan 8.360 nan 0.000 0.413 45 K N -0.237 120.025 120.400 -0.231 0.000 2.228 45 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 45 K C 1.482 177.988 176.600 -0.157 0.000 1.051 45 K CA 1.224 57.382 56.287 -0.215 0.000 0.960 45 K CB 0.064 32.350 32.500 -0.356 0.000 0.743 45 K HN 0.559 nan 8.250 nan 0.000 0.458 46 I N -2.952 117.517 120.570 -0.169 0.000 3.264 46 I HA 0.484 4.654 4.170 -0.000 0.000 0.315 46 I C -0.446 175.597 176.117 -0.124 0.000 1.154 46 I CA -1.412 59.820 61.300 -0.114 0.000 0.962 46 I CB 2.315 40.257 38.000 -0.097 0.000 1.265 46 I HN -0.263 nan 8.210 nan 0.000 0.463 47 V N -0.434 119.435 119.914 -0.075 0.000 3.102 47 V HA 0.415 4.535 4.120 -0.000 0.000 0.312 47 V C 1.002 177.083 176.094 -0.021 0.000 1.135 47 V CA -0.479 61.783 62.300 -0.064 0.000 1.022 47 V CB 1.417 33.216 31.823 -0.039 0.000 1.056 47 V HN 1.091 nan 8.190 nan 0.000 0.436 48 Q N 1.354 121.151 119.800 -0.005 0.000 2.156 48 Q HA -0.257 4.083 4.340 -0.000 0.000 0.211 48 Q C 1.626 177.665 176.000 0.066 0.000 0.995 48 Q CA 3.312 59.148 55.803 0.054 0.000 0.877 48 Q CB -0.308 28.454 28.738 0.041 0.000 0.920 48 Q HN 1.134 nan 8.270 nan 0.000 0.416 49 T N -1.900 112.677 114.554 0.037 0.000 3.129 49 T HA 0.180 4.530 4.350 -0.000 0.000 0.251 49 T C 0.617 175.342 174.700 0.040 0.000 1.117 49 T CA 0.142 62.264 62.100 0.036 0.000 1.034 49 T CB 0.184 69.065 68.868 0.021 0.000 0.968 49 T HN 0.054 nan 8.240 nan 0.000 0.526 50 S N 3.266 118.994 115.700 0.047 0.000 2.552 50 S HA 0.072 4.542 4.470 -0.000 0.000 0.289 50 S C 0.451 175.093 174.600 0.071 0.000 1.304 50 S CA -0.482 57.749 58.200 0.052 0.000 1.063 50 S CB 0.157 63.391 63.200 0.056 0.000 0.848 50 S HN 0.746 nan 8.310 nan 0.000 0.499 51 E N 3.069 123.303 120.200 0.057 0.000 2.159 51 E HA 0.266 4.616 4.350 -0.000 0.000 0.272 51 E C -0.953 175.702 176.600 0.091 0.000 1.138 51 E CA -0.014 56.420 56.400 0.058 0.000 0.915 51 E CB -0.025 29.695 29.700 0.034 0.000 1.028 51 E HN 0.389 nan 8.360 nan 0.000 0.423 52 L N 2.905 124.197 121.223 0.115 0.000 2.409 52 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 52 L C -0.171 176.788 176.870 0.149 0.000 0.980 52 L CA -1.411 53.540 54.840 0.185 0.000 0.826 52 L CB 1.817 44.022 42.059 0.242 0.000 1.268 52 L HN 0.558 nan 8.230 nan 0.000 0.407 53 D N 1.074 121.573 120.400 0.165 0.000 2.449 53 D HA -0.032 4.608 4.640 -0.000 0.000 0.236 53 D C 1.333 177.714 176.300 0.135 0.000 1.149 53 D CA 0.352 54.425 54.000 0.122 0.000 0.878 53 D CB 1.438 42.302 40.800 0.106 0.000 1.198 53 D HN 0.718 nan 8.370 nan 0.000 0.446 54 T N 0.544 115.148 114.554 0.082 0.000 2.788 54 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 54 T C 1.686 176.433 174.700 0.077 0.000 1.044 54 T CA 1.656 63.792 62.100 0.059 0.000 1.139 54 T CB -0.325 68.563 68.868 0.034 0.000 0.867 54 T HN 0.606 nan 8.240 nan 0.000 0.454 55 Q N -0.381 119.481 119.800 0.104 0.000 2.016 55 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 55 Q C 2.080 178.198 176.000 0.197 0.000 0.978 55 Q CA 1.375 57.250 55.803 0.121 0.000 0.833 55 Q CB -0.359 28.441 28.738 0.103 0.000 0.895 55 Q HN 0.525 nan 8.270 nan 0.000 0.427 56 F N 1.339 121.325 119.950 0.060 0.000 2.171 56 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 56 F C 2.404 178.309 175.800 0.177 0.000 1.090 56 F CA 1.603 59.669 58.000 0.110 0.000 1.293 56 F CB -0.273 38.760 39.000 0.055 0.000 1.013 56 F HN 0.188 nan 8.300 nan 0.000 0.486 57 Q N 0.620 120.456 119.800 0.061 0.000 2.119 57 Q HA -0.239 4.101 4.340 -0.000 0.000 0.201 57 Q C 2.202 178.129 176.000 -0.121 0.000 0.972 57 Q CA 1.814 57.569 55.803 -0.081 0.000 0.847 57 Q CB -0.331 28.385 28.738 -0.037 0.000 0.903 57 Q HN 0.651 nan 8.270 nan 0.000 0.433 58 E N -0.883 119.299 120.200 -0.029 0.000 2.208 58 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 58 E C 1.737 178.335 176.600 -0.004 0.000 0.988 58 E CA 0.479 56.863 56.400 -0.026 0.000 0.828 58 E CB -0.130 29.581 29.700 0.019 0.000 0.763 58 E HN 0.300 nan 8.360 nan 0.000 0.478 59 F N 1.003 120.879 119.950 -0.124 0.000 2.146 59 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 59 F C 1.663 177.360 175.800 -0.171 0.000 1.096 59 F CA 1.158 59.082 58.000 -0.127 0.000 1.275 59 F CB -0.147 38.778 39.000 -0.124 0.000 1.008 59 F HN -0.033 nan 8.300 nan 0.000 0.480 60 L N 0.158 121.136 121.223 -0.409 0.000 2.046 60 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 60 L C 2.633 179.376 176.870 -0.212 0.000 1.077 60 L CA 1.906 56.504 54.840 -0.404 0.000 0.747 60 L CB -1.400 40.525 42.059 -0.224 0.000 0.896 60 L HN 0.360 nan 8.230 nan 0.000 0.432 61 T N -4.388 110.062 114.554 -0.172 0.000 2.985 61 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 61 T C 1.761 176.422 174.700 -0.064 0.000 1.076 61 T CA 1.280 63.315 62.100 -0.108 0.000 1.135 61 T CB -0.534 68.226 68.868 -0.179 0.000 0.890 61 T HN 0.447 nan 8.240 nan 0.000 0.480 62 T N -0.688 113.821 114.554 -0.076 0.000 3.054 62 T HA 0.120 4.470 4.350 -0.000 0.000 0.259 62 T C 0.959 175.719 174.700 0.100 0.000 1.092 62 T CA 0.111 62.232 62.100 0.035 0.000 1.121 62 T CB -0.748 68.138 68.868 0.030 0.000 0.912 62 T HN 0.303 nan 8.240 nan 0.000 0.489 63 T N 3.066 117.555 114.554 -0.109 0.000 2.834 63 T HA 0.466 4.816 4.350 -0.000 0.000 0.298 63 T C -0.055 174.677 174.700 0.053 0.000 0.966 63 T CA -0.125 61.937 62.100 -0.065 0.000 1.141 63 T CB 0.272 68.868 68.868 -0.453 0.000 0.905 63 T HN 0.303 nan 8.240 nan 0.000 0.535 64 I N 4.822 125.506 120.570 0.189 0.000 2.412 64 I HA 0.554 4.724 4.170 -0.000 0.000 0.296 64 I C 0.193 176.449 176.117 0.232 0.000 0.987 64 I CA -0.992 60.393 61.300 0.142 0.000 1.180 64 I CB 1.345 39.367 38.000 0.037 0.000 1.340 64 I HN 0.585 nan 8.210 nan 0.000 0.455 65 I N 2.881 123.542 120.570 0.152 0.000 2.785 65 I HA 0.986 5.156 4.170 -0.000 0.000 0.302 65 I C -0.958 175.301 176.117 0.237 0.000 1.069 65 I CA -0.617 60.786 61.300 0.171 0.000 1.045 65 I CB 2.306 40.307 38.000 0.003 0.000 1.236 65 I HN 0.587 nan 8.210 nan 0.000 0.429 66 A N 3.166 126.171 122.820 0.308 0.000 2.520 66 A HA 0.866 5.186 4.320 -0.000 0.000 0.298 66 A C -0.763 176.887 177.584 0.110 0.000 1.051 66 A CA -0.214 51.958 52.037 0.225 0.000 0.690 66 A CB 1.762 20.823 19.000 0.100 0.000 1.281 66 A HN 1.102 nan 8.150 nan 0.000 0.402 67 S N 0.418 116.124 115.700 0.010 0.000 2.618 67 S HA 0.537 5.007 4.470 -0.000 0.000 0.277 67 S C 0.167 174.680 174.600 -0.144 0.000 1.138 67 S CA -0.391 57.629 58.200 -0.301 0.000 0.844 67 S CB 1.322 64.008 63.200 -0.856 0.000 1.127 67 S HN 0.655 nan 8.310 nan 0.000 0.474 68 E N 0.163 120.273 120.200 -0.151 0.000 2.106 68 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 68 E C 0.307 176.895 176.600 -0.019 0.000 0.984 68 E CA 1.038 57.403 56.400 -0.058 0.000 0.806 68 E CB 0.002 29.701 29.700 -0.001 0.000 0.750 68 E HN 0.536 nan 8.360 nan 0.000 0.458 69 Q N -0.030 119.740 119.800 -0.050 0.000 2.445 69 Q HA 0.237 4.577 4.340 -0.000 0.000 0.281 69 Q C -0.809 175.162 176.000 -0.047 0.000 1.101 69 Q CA -0.724 55.071 55.803 -0.014 0.000 0.833 69 Q CB 1.463 30.192 28.738 -0.014 0.000 1.416 69 Q HN -0.082 nan 8.270 nan 0.000 0.451 70 N N 1.705 120.399 118.700 -0.011 0.000 2.401 70 N HA 0.109 4.849 4.740 -0.000 0.000 0.255 70 N C -0.631 174.843 175.510 -0.060 0.000 1.110 70 N CA 0.306 53.292 53.050 -0.106 0.000 0.949 70 N CB 0.423 38.936 38.487 0.043 0.000 1.110 70 N HN 0.578 nan 8.380 nan 0.000 0.490 71 L N 3.651 124.842 121.223 -0.054 0.000 2.818 71 L HA 0.137 4.477 4.340 -0.000 0.000 0.243 71 L C 1.862 178.951 176.870 0.365 0.000 1.185 71 L CA -0.232 54.725 54.840 0.196 0.000 0.988 71 L CB 0.357 42.597 42.059 0.301 0.000 1.292 71 L HN 0.284 nan 8.230 nan 0.000 0.519 72 V N -0.064 119.976 119.914 0.210 0.000 2.252 72 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 72 V C 2.510 178.680 176.094 0.127 0.000 1.056 72 V CA 1.825 64.210 62.300 0.141 0.000 1.022 72 V CB -0.272 31.572 31.823 0.034 0.000 0.641 72 V HN 0.496 nan 8.190 nan 0.000 0.445 73 E N 0.248 120.507 120.200 0.099 0.000 2.160 73 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 73 E C 2.098 178.749 176.600 0.085 0.000 0.991 73 E CA 1.042 57.482 56.400 0.067 0.000 0.810 73 E CB -0.501 29.227 29.700 0.045 0.000 0.742 73 E HN 0.678 nan 8.360 nan 0.000 0.466 74 N N -0.213 118.576 118.700 0.149 0.000 2.244 74 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 74 N C 1.056 176.576 175.510 0.017 0.000 1.016 74 N CA 0.823 53.923 53.050 0.084 0.000 0.866 74 N CB -0.088 38.481 38.487 0.137 0.000 0.980 74 N HN 0.272 nan 8.380 nan 0.000 0.430 75 Y N 0.962 121.349 120.300 0.145 0.000 2.485 75 Y HA 0.208 4.758 4.550 0.000 0.000 0.260 75 Y C 0.436 176.342 175.900 0.011 0.000 1.173 75 Y CA -0.270 57.927 58.100 0.162 0.000 1.252 75 Y CB 0.238 38.902 38.460 0.340 0.000 1.123 75 Y HN -0.303 nan 8.280 nan 0.000 0.524 76 K N 2.592 123.038 120.400 0.076 0.000 2.511 76 K HA -0.099 4.221 4.320 -0.000 0.000 0.280 76 K C 0.642 177.239 176.600 -0.006 0.000 1.008 76 K CA 0.545 56.830 56.287 -0.004 0.000 1.050 76 K CB 0.131 32.626 32.500 -0.009 0.000 0.889 76 K HN 0.383 nan 8.250 nan 0.000 0.484 88 T N 2.626 117.160 114.554 -0.032 0.000 2.913 88 T HA 0.363 4.713 4.350 -0.000 0.000 0.287 88 T C 1.445 176.115 174.700 -0.051 0.000 1.008 88 T CA -0.449 61.616 62.100 -0.059 0.000 1.067 88 T CB 1.403 70.227 68.868 -0.073 0.000 0.996 88 T HN 0.641 nan 8.240 nan 0.000 0.513 89 I N 2.111 122.632 120.570 -0.081 0.000 2.264 89 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 89 I C 2.109 178.254 176.117 0.046 0.000 1.111 89 I CA 1.778 63.062 61.300 -0.028 0.000 1.382 89 I CB -0.249 37.737 38.000 -0.024 0.000 1.060 89 I HN 0.570 nan 8.210 nan 0.000 0.418 90 K N -0.185 120.160 120.400 -0.092 0.000 2.026 90 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 90 K C 2.159 178.819 176.600 0.099 0.000 1.048 90 K CA 1.949 58.239 56.287 0.005 0.000 0.929 90 K CB -0.372 32.045 32.500 -0.139 0.000 0.713 90 K HN 0.470 nan 8.250 nan 0.000 0.439 91 Q N 0.520 120.345 119.800 0.042 0.000 2.084 91 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 91 Q C 2.220 178.264 176.000 0.074 0.000 0.978 91 Q CA 1.425 57.258 55.803 0.049 0.000 0.844 91 Q CB -0.090 28.660 28.738 0.020 0.000 0.898 91 Q HN 0.093 nan 8.270 nan 0.000 0.426 92 V N 0.845 120.815 119.914 0.094 0.000 2.343 92 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 92 V C 2.074 178.266 176.094 0.163 0.000 1.051 92 V CA 1.582 63.965 62.300 0.140 0.000 1.036 92 V CB -0.459 31.480 31.823 0.194 0.000 0.654 92 V HN 0.367 nan 8.190 nan 0.000 0.451 93 I N -0.046 120.642 120.570 0.196 0.000 2.252 93 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 93 I C 2.298 178.464 176.117 0.083 0.000 1.102 93 I CA 1.422 62.819 61.300 0.163 0.000 1.385 93 I CB -0.463 37.670 38.000 0.221 0.000 1.064 93 I HN 0.307 nan 8.210 nan 0.000 0.414 94 D N 0.991 121.450 120.400 0.099 0.000 2.097 94 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 94 D C 1.785 178.087 176.300 0.004 0.000 0.989 94 D CA 1.321 55.360 54.000 0.064 0.000 0.827 94 D CB -0.389 40.456 40.800 0.075 0.000 0.966 94 D HN 0.271 nan 8.370 nan 0.000 0.456 95 D N -0.087 120.319 120.400 0.009 0.000 2.123 95 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 95 D C 1.994 178.238 176.300 -0.094 0.000 0.992 95 D CA 0.771 54.754 54.000 -0.028 0.000 0.833 95 D CB -0.337 40.467 40.800 0.007 0.000 0.954 95 D HN 0.031 nan 8.370 nan 0.000 0.455 96 S N -0.001 115.648 115.700 -0.085 0.000 2.359 96 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 96 S C 2.139 176.626 174.600 -0.190 0.000 1.035 96 S CA 0.685 58.786 58.200 -0.164 0.000 1.018 96 S CB -0.238 62.888 63.200 -0.123 0.000 0.876 96 S HN 0.191 nan 8.310 nan 0.000 0.448 97 I N 0.969 121.458 120.570 -0.136 0.000 2.286 97 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 97 I C 2.079 178.097 176.117 -0.165 0.000 1.115 97 I CA 1.095 62.306 61.300 -0.148 0.000 1.392 97 I CB -0.323 37.631 38.000 -0.076 0.000 1.065 97 I HN 0.340 nan 8.210 nan 0.000 0.418 98 I N 0.463 120.939 120.570 -0.158 0.000 2.286 98 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 98 I C 2.342 178.329 176.117 -0.216 0.000 1.115 98 I CA 1.316 62.495 61.300 -0.203 0.000 1.392 98 I CB -0.220 37.621 38.000 -0.265 0.000 1.065 98 I HN 0.203 nan 8.210 nan 0.000 0.418 99 L N 0.211 121.307 121.223 -0.211 0.000 2.265 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 99 L C 2.377 179.131 176.870 -0.194 0.000 1.117 99 L CA 0.928 55.650 54.840 -0.197 0.000 0.782 99 L CB -0.418 41.490 42.059 -0.251 0.000 0.914 99 L HN 0.312 nan 8.230 nan 0.000 0.441 100 L N -0.279 120.796 121.223 -0.247 0.000 2.265 100 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 100 L C 1.407 178.169 176.870 -0.180 0.000 1.117 100 L CA 0.564 55.228 54.840 -0.294 0.000 0.782 100 L CB -1.079 40.736 42.059 -0.407 0.000 0.914 100 L HN 0.473 nan 8.230 nan 0.000 0.441 104 Q N 0.434 120.318 119.800 0.140 0.000 2.605 104 Q HA 0.484 4.824 4.340 -0.000 0.000 0.296 104 Q C -0.641 175.451 176.000 0.154 0.000 1.056 104 Q CA -1.104 54.781 55.803 0.136 0.000 0.778 104 Q CB 1.695 30.463 28.738 0.051 0.000 1.497 104 Q HN 0.684 nan 8.270 nan 0.000 0.443 105 N N -0.963 117.790 118.700 0.089 0.000 2.869 105 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 105 N C -1.600 173.854 175.510 -0.092 0.000 1.104 105 N CA 0.779 53.817 53.050 -0.020 0.000 0.760 105 N CB -1.329 37.097 38.487 -0.101 0.000 1.108 105 N HN 0.451 nan 8.380 nan 0.000 0.555 106 Y N -0.109 120.159 120.300 -0.054 0.000 2.334 106 Y HA 0.300 4.850 4.550 0.000 0.000 0.328 106 Y C 1.919 177.773 175.900 -0.077 0.000 1.130 106 Y CA -0.603 57.457 58.100 -0.067 0.000 1.163 106 Y CB 1.073 39.487 38.460 -0.077 0.000 1.207 106 Y HN -0.221 nan 8.280 nan 0.000 0.471 107 V N 2.042 121.967 119.914 0.019 0.000 2.324 107 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 107 V C 2.249 178.316 176.094 -0.045 0.000 1.060 107 V CA 2.317 64.596 62.300 -0.035 0.000 1.042 107 V CB -0.484 31.287 31.823 -0.086 0.000 0.650 107 V HN 0.893 nan 8.190 nan 0.000 0.450 108 Q N 0.127 119.905 119.800 -0.037 0.000 2.364 108 Q HA -0.246 4.094 4.340 -0.000 0.000 0.209 108 Q C 1.784 177.743 176.000 -0.068 0.000 0.977 108 Q CA 1.610 57.363 55.803 -0.084 0.000 0.885 108 Q CB -0.429 28.254 28.738 -0.091 0.000 0.941 108 Q HN 0.701 nan 8.270 nan 0.000 0.464 109 Q N 0.443 120.234 119.800 -0.015 0.000 2.354 109 Q HA 0.224 4.564 4.340 -0.000 0.000 0.203 109 Q C 0.412 176.402 176.000 -0.015 0.000 0.933 109 Q CA -0.218 55.580 55.803 -0.008 0.000 0.901 109 Q CB 0.305 29.060 28.738 0.029 0.000 1.007 109 Q HN 0.390 nan 8.270 nan 0.000 0.495 110 I N 1.560 122.113 120.570 -0.028 0.000 2.821 110 I HA -0.137 4.033 4.170 -0.000 0.000 0.294 110 I C 1.048 177.141 176.117 -0.040 0.000 1.210 110 I CA 0.940 62.221 61.300 -0.031 0.000 1.430 110 I CB -0.003 37.971 38.000 -0.042 0.000 1.356 110 I HN 0.408 nan 8.210 nan 0.000 0.563 111 G N 3.635 112.429 108.800 -0.009 0.000 2.246 111 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.273 111 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.273 111 G C 0.128 175.060 174.900 0.053 0.000 1.055 111 G CA 0.234 45.342 45.100 0.014 0.000 0.851 111 G HN 0.654 nan 8.290 nan 0.000 0.500 112 T N -0.098 114.488 114.554 0.053 0.000 2.900 112 T HA 0.711 5.061 4.350 -0.000 0.000 0.295 112 T C -0.260 174.487 174.700 0.078 0.000 1.044 112 T CA 0.200 62.360 62.100 0.100 0.000 0.995 112 T CB 1.844 70.751 68.868 0.066 0.000 1.072 112 T HN 0.275 nan 8.240 nan 0.000 0.473 113 T N 2.624 117.234 114.554 0.094 0.000 2.841 113 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 113 T C -0.561 174.178 174.700 0.065 0.000 0.991 113 T CA -0.572 61.565 62.100 0.062 0.000 0.966 113 T CB 1.486 70.385 68.868 0.052 0.000 0.962 113 T HN 0.490 nan 8.240 nan 0.000 0.438 114 T N 3.897 118.477 114.554 0.043 0.000 2.779 114 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 114 T C -0.223 174.501 174.700 0.039 0.000 0.987 114 T CA -0.515 61.608 62.100 0.039 0.000 0.966 114 T CB 0.371 69.238 68.868 -0.000 0.000 0.933 114 T HN 0.468 nan 8.240 nan 0.000 0.442 115 I N 3.179 123.796 120.570 0.077 0.000 2.493 115 I HA 0.470 4.640 4.170 -0.000 0.000 0.279 115 I C 1.042 177.248 176.117 0.147 0.000 1.045 115 I CA -0.519 60.833 61.300 0.086 0.000 1.106 115 I CB 1.050 39.097 38.000 0.080 0.000 1.216 115 I HN 0.906 nan 8.210 nan 0.000 0.459 116 G N 5.317 114.165 108.800 0.081 0.000 2.583 116 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.292 116 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.292 116 G C 0.207 175.105 174.900 -0.002 0.000 1.203 116 G CA 0.453 45.612 45.100 0.098 0.000 0.987 116 G HN 0.471 nan 8.290 nan 0.000 0.554 117 F N 1.420 121.397 119.950 0.046 0.000 2.731 117 F HA 0.436 4.963 4.527 -0.000 0.000 0.304 117 F C 0.689 176.271 175.800 -0.362 0.000 1.133 117 F CA 0.215 58.114 58.000 -0.167 0.000 1.380 117 F CB -0.064 38.773 39.000 -0.272 0.000 1.079 117 F HN 0.236 nan 8.300 nan 0.000 0.550 118 Y N -1.135 119.236 120.300 0.118 0.000 2.446 118 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 118 Y C -0.193 175.732 175.900 0.042 0.000 1.055 118 Y CA -1.647 56.499 58.100 0.077 0.000 1.101 118 Y CB 1.484 39.979 38.460 0.058 0.000 1.221 118 Y HN -0.450 nan 8.280 nan 0.000 0.460 119 V N 2.524 122.539 119.914 0.168 0.000 2.577 119 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 119 V C -0.622 175.538 176.094 0.110 0.000 1.042 119 V CA -0.964 61.419 62.300 0.138 0.000 0.872 119 V CB 1.736 33.645 31.823 0.144 0.000 0.998 119 V HN 0.814 nan 8.190 nan 0.000 0.423 120 E N 3.140 123.390 120.200 0.084 0.000 2.359 120 E HA 0.822 5.172 4.350 -0.000 0.000 0.266 120 E C -1.838 174.785 176.600 0.037 0.000 0.920 120 E CA -0.544 55.812 56.400 -0.074 0.000 0.788 120 E CB 2.942 32.612 29.700 -0.050 0.000 1.279 120 E HN 0.684 nan 8.360 nan 0.000 0.438 129 Q N -0.012 119.562 119.800 -0.377 0.000 2.084 129 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 129 Q C 1.027 176.958 176.000 -0.114 0.000 0.978 129 Q CA 2.194 57.877 55.803 -0.200 0.000 0.844 129 Q CB 0.098 28.776 28.738 -0.100 0.000 0.898 129 Q HN 0.573 nan 8.270 nan 0.000 0.426 130 T N 1.489 115.963 114.554 -0.133 0.000 2.857 130 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 130 T C 1.757 176.368 174.700 -0.148 0.000 1.048 130 T CA 0.710 62.776 62.100 -0.056 0.000 1.139 130 T CB -0.096 68.751 68.868 -0.035 0.000 0.874 130 T HN 0.165 nan 8.240 nan 0.000 0.455 131 L N -0.045 120.951 121.223 -0.378 0.000 2.456 131 L HA -0.031 4.309 4.340 -0.000 0.000 0.224 131 L C 1.834 178.809 176.870 0.175 0.000 1.148 131 L CA 0.872 55.474 54.840 -0.396 0.000 0.825 131 L CB -0.436 41.423 42.059 -0.332 0.000 0.937 131 L HN 0.287 nan 8.230 nan 0.000 0.450 132 Y N -0.297 120.000 120.300 -0.005 0.000 2.482 132 Y HA 0.100 4.650 4.550 0.000 0.000 0.270 132 Y C 1.919 177.857 175.900 0.065 0.000 1.152 132 Y CA -0.967 57.157 58.100 0.040 0.000 1.292 132 Y CB -0.678 37.795 38.460 0.021 0.000 1.070 132 Y HN 0.137 nan 8.280 nan 0.000 0.528 133 S N -0.078 115.773 115.700 0.252 0.000 2.580 133 S HA -0.013 4.457 4.470 -0.000 0.000 0.266 133 S C 1.657 176.324 174.600 0.112 0.000 1.354 133 S CA 0.117 58.417 58.200 0.167 0.000 1.008 133 S CB 1.070 64.370 63.200 0.167 0.000 0.898 133 S HN 0.352 nan 8.310 nan 0.000 0.555 134 S N 1.589 117.304 115.700 0.025 0.000 2.399 134 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 134 S C 1.542 176.076 174.600 -0.108 0.000 1.022 134 S CA 1.047 59.220 58.200 -0.045 0.000 0.983 134 S CB -0.906 62.256 63.200 -0.063 0.000 0.803 134 S HN 0.739 nan 8.310 nan 0.000 0.480 135 N N 1.541 120.149 118.700 -0.153 0.000 2.043 135 N HA -0.010 4.730 4.740 -0.000 0.000 0.193 135 N C 1.319 176.655 175.510 -0.290 0.000 1.037 135 N CA 1.505 54.327 53.050 -0.381 0.000 0.851 135 N CB -0.727 37.087 38.487 -1.122 0.000 1.027 135 N HN 0.506 nan 8.380 nan 0.000 0.422 136 F N 1.273 121.174 119.950 -0.082 0.000 2.325 136 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 136 F C 2.372 178.195 175.800 0.038 0.000 1.090 136 F CA 0.598 58.693 58.000 0.159 0.000 1.392 136 F CB 0.030 39.197 39.000 0.279 0.000 1.053 136 F HN -0.050 nan 8.300 nan 0.000 0.521 137 R N -0.034 120.518 120.500 0.086 0.000 2.092 137 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 137 R C 1.955 178.179 176.300 -0.127 0.000 1.119 137 R CA 1.189 57.255 56.100 -0.057 0.000 0.970 137 R CB -0.393 29.872 30.300 -0.058 0.000 0.864 137 R HN 0.224 nan 8.270 nan 0.000 0.440 138 N N 0.819 119.407 118.700 -0.187 0.000 2.188 138 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 138 N C 1.709 177.167 175.510 -0.086 0.000 1.018 138 N CA 0.886 53.733 53.050 -0.339 0.000 0.858 138 N CB -0.104 37.795 38.487 -0.980 0.000 0.989 138 N HN 0.080 nan 8.380 nan 0.000 0.426 139 L N 1.190 122.503 121.223 0.150 0.000 2.046 139 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 139 L C 2.127 179.169 176.870 0.287 0.000 1.077 139 L CA 1.064 56.142 54.840 0.396 0.000 0.747 139 L CB -0.789 41.577 42.059 0.512 0.000 0.896 139 L HN 0.094 nan 8.230 nan 0.000 0.432 140 L N -0.255 120.886 121.223 -0.137 0.000 2.046 140 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 140 L C 2.148 178.969 176.870 -0.082 0.000 1.077 140 L CA 1.782 56.329 54.840 -0.488 0.000 0.747 140 L CB -1.006 40.570 42.059 -0.806 0.000 0.896 140 L HN 0.345 nan 8.230 nan 0.000 0.432 141 N N -0.167 118.495 118.700 -0.063 0.000 2.244 141 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 141 N C 1.930 177.460 175.510 0.033 0.000 1.016 141 N CA 1.785 54.820 53.050 -0.024 0.000 0.866 141 N CB -0.217 38.231 38.487 -0.065 0.000 0.980 141 N HN 0.465 nan 8.380 nan 0.000 0.430 142 I N -0.635 119.977 120.570 0.070 0.000 2.406 142 I HA -0.141 4.029 4.170 -0.000 0.000 0.249 142 I C 1.601 177.748 176.117 0.049 0.000 1.122 142 I CA 0.701 62.030 61.300 0.048 0.000 1.431 142 I CB -0.106 37.928 38.000 0.057 0.000 1.087 142 I HN -0.056 nan 8.210 nan 0.000 0.424 143 F N 1.039 121.055 119.950 0.109 0.000 2.187 143 F HA 0.158 4.685 4.527 -0.000 0.000 0.295 143 F C 1.463 177.363 175.800 0.166 0.000 1.091 143 F CA 1.115 59.219 58.000 0.174 0.000 1.308 143 F CB -0.197 38.988 39.000 0.309 0.000 1.030 143 F HN 0.134 nan 8.300 nan 0.000 0.487 144 G N 0.176 109.174 108.800 0.330 0.000 2.675 144 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 144 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 144 G C 0.282 175.341 174.900 0.265 0.000 1.215 144 G CA -0.104 45.128 45.100 0.221 0.000 0.777 144 G HN 0.237 nan 8.290 nan 0.000 0.638 145 E N -0.064 120.243 120.200 0.178 0.000 2.048 145 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 145 E C 2.047 178.797 176.600 0.250 0.000 1.021 145 E CA 1.989 58.500 56.400 0.185 0.000 0.825 145 E CB -0.054 29.716 29.700 0.118 0.000 0.756 145 E HN 0.691 nan 8.360 nan 0.000 0.454 146 E N -0.028 120.310 120.200 0.229 0.000 2.038 146 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 146 E C 1.779 178.606 176.600 0.377 0.000 1.000 146 E CA 1.770 58.334 56.400 0.272 0.000 0.803 146 E CB -0.018 29.819 29.700 0.228 0.000 0.750 146 E HN 0.230 nan 8.360 nan 0.000 0.448 147 D N -0.295 120.329 120.400 0.374 0.000 2.144 147 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 147 D C 1.569 178.144 176.300 0.459 0.000 0.984 147 D CA 0.648 54.928 54.000 0.466 0.000 0.834 147 D CB -0.360 40.808 40.800 0.613 0.000 0.955 147 D HN 0.199 nan 8.370 nan 0.000 0.465 148 F N 1.811 121.875 119.950 0.190 0.000 2.102 148 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 148 F C 2.042 177.908 175.800 0.110 0.000 1.105 148 F CA 1.420 59.415 58.000 -0.009 0.000 1.239 148 F CB 0.033 39.081 39.000 0.080 0.000 0.991 148 F HN -0.186 nan 8.300 nan 0.000 0.474 149 K N -0.924 119.591 120.400 0.192 0.000 2.044 149 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 149 K C 1.996 178.487 176.600 -0.183 0.000 1.049 149 K CA 2.191 58.451 56.287 -0.045 0.000 0.927 149 K CB -0.632 31.794 32.500 -0.124 0.000 0.713 149 K HN 0.351 nan 8.250 nan 0.000 0.443 150 Y N -0.615 119.757 120.300 0.120 0.000 2.373 150 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 150 Y C 2.063 178.119 175.900 0.260 0.000 1.129 150 Y CA 0.691 58.887 58.100 0.160 0.000 1.226 150 Y CB -0.210 38.350 38.460 0.167 0.000 1.000 150 Y HN 0.037 nan 8.280 nan 0.000 0.549 151 F N 0.756 120.834 119.950 0.213 0.000 2.095 151 F HA -0.258 4.269 4.527 0.000 0.000 0.298 151 F C 1.681 177.458 175.800 -0.037 0.000 1.104 151 F CA 1.615 59.635 58.000 0.034 0.000 1.232 151 F CB -0.619 38.020 39.000 -0.602 0.000 0.987 151 F HN -0.072 nan 8.300 nan 0.000 0.475 152 L N -0.248 120.794 121.223 -0.302 0.000 2.362 152 L HA -0.164 4.176 4.340 -0.000 0.000 0.219 152 L C 2.138 178.901 176.870 -0.178 0.000 1.134 152 L CA 0.812 55.437 54.840 -0.357 0.000 0.807 152 L CB -0.561 41.316 42.059 -0.304 0.000 0.927 152 L HN 0.276 nan 8.230 nan 0.000 0.447 153 I N -0.968 119.555 120.570 -0.078 0.000 2.729 153 I HA -0.092 4.078 4.170 -0.000 0.000 0.256 153 I C 1.693 177.871 176.117 0.101 0.000 1.115 153 I CA 0.535 61.852 61.300 0.027 0.000 1.446 153 I CB -0.107 37.877 38.000 -0.026 0.000 1.176 153 I HN 0.096 nan 8.210 nan 0.000 0.446 154 D N 0.776 121.218 120.400 0.070 0.000 2.312 154 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 154 D C 0.042 176.060 176.300 -0.469 0.000 0.964 154 D CA 1.112 55.043 54.000 -0.115 0.000 0.877 154 D CB 0.178 40.948 40.800 -0.051 0.000 0.924 154 D HN 0.132 nan 8.370 nan 0.000 0.515 155 F N -0.264 119.515 119.950 -0.285 0.000 2.546 155 F HA 0.374 4.901 4.527 -0.000 0.000 0.320 155 F C -0.186 175.391 175.800 -0.372 0.000 1.076 155 F CA -1.192 56.581 58.000 -0.378 0.000 0.928 155 F CB 1.493 40.099 39.000 -0.657 0.000 1.189 155 F HN -0.396 nan 8.300 nan 0.000 0.465 156 L N 3.212 124.370 121.223 -0.108 0.000 2.265 156 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 156 L C -0.604 176.035 176.870 -0.384 0.000 1.058 156 L CA -0.267 54.403 54.840 -0.284 0.000 0.809 156 L CB 1.105 43.065 42.059 -0.166 0.000 1.179 156 L HN 0.279 nan 8.230 nan 0.000 0.429 157 V N 4.341 123.927 119.914 -0.547 0.000 2.409 157 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 157 V C -0.561 175.270 176.094 -0.438 0.000 1.020 157 V CA -0.518 61.587 62.300 -0.324 0.000 0.848 157 V CB 1.173 32.929 31.823 -0.112 0.000 0.990 157 V HN 0.361 nan 8.190 nan 0.000 0.430 158 F N 2.047 122.082 119.950 0.141 0.000 2.449 158 F HA 0.638 5.165 4.527 -0.000 0.000 0.342 158 F C 0.637 176.632 175.800 0.325 0.000 1.127 158 F CA -0.427 57.706 58.000 0.222 0.000 0.975 158 F CB 2.076 41.183 39.000 0.179 0.000 1.146 158 F HN 0.335 nan 8.300 nan 0.000 0.444 159 T N 2.235 117.040 114.554 0.417 0.000 2.888 159 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 159 T C -0.563 174.078 174.700 -0.098 0.000 1.017 159 T CA -0.978 61.269 62.100 0.245 0.000 1.022 159 T CB 1.605 70.699 68.868 0.375 0.000 1.013 159 T HN 0.409 nan 8.240 nan 0.000 0.465 160 K N 2.336 122.493 120.400 -0.406 0.000 2.310 160 K HA 0.326 4.646 4.320 -0.000 0.000 0.290 160 K C 0.606 177.072 176.600 -0.223 0.000 1.077 160 K CA -0.187 55.670 56.287 -0.716 0.000 0.922 160 K CB 0.107 32.216 32.500 -0.651 0.000 1.057 160 K HN 0.333 nan 8.250 nan 0.000 0.479 161 V N 3.475 123.292 119.914 -0.161 0.000 2.599 161 V HA 0.024 4.144 4.120 -0.000 0.000 0.245 161 V C 0.325 176.400 176.094 -0.032 0.000 1.046 161 V CA 1.063 63.342 62.300 -0.037 0.000 1.065 161 V CB -0.344 31.479 31.823 -0.001 0.000 0.703 161 V HN 0.833 nan 8.190 nan 0.000 0.464 162 E N -0.986 119.181 120.200 -0.056 0.000 2.456 162 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 162 E C -1.330 175.250 176.600 -0.032 0.000 1.034 162 E CA -1.062 55.322 56.400 -0.026 0.000 0.846 162 E CB 0.730 30.428 29.700 -0.004 0.000 1.460 162 E HN 0.215 nan 8.360 nan 0.000 0.463 163 Q N 1.357 121.153 119.800 -0.007 0.000 2.362 163 Q HA 0.019 4.359 4.340 -0.000 0.000 0.305 163 Q C -0.294 175.719 176.000 0.022 0.000 1.120 163 Q CA 0.234 56.040 55.803 0.006 0.000 1.011 163 Q CB -0.514 28.232 28.738 0.013 0.000 1.048 163 Q HN 0.584 nan 8.270 nan 0.000 0.386 164 N N 0.934 119.661 118.700 0.044 0.000 2.714 164 N HA -0.168 4.572 4.740 -0.000 0.000 0.252 164 N C -1.148 174.432 175.510 0.117 0.000 1.014 164 N CA 1.222 54.337 53.050 0.110 0.000 0.735 164 N CB -0.902 37.634 38.487 0.082 0.000 0.924 164 N HN 0.904 nan 8.380 nan 0.000 0.540 165 G N 0.745 109.580 108.800 0.058 0.000 2.866 165 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 165 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 165 G C -1.208 173.694 174.900 0.004 0.000 1.476 165 G CA -0.443 44.694 45.100 0.062 0.000 1.048 165 G HN 0.193 nan 8.290 nan 0.000 0.542 166 Y N 1.014 121.347 120.300 0.055 0.000 2.387 166 Y HA 0.721 5.271 4.550 -0.000 0.000 0.330 166 Y C 0.013 175.991 175.900 0.130 0.000 1.133 166 Y CA -0.943 57.215 58.100 0.098 0.000 1.152 166 Y CB 2.439 40.947 38.460 0.080 0.000 1.215 166 Y HN 0.499 nan 8.280 nan 0.000 0.466 167 L N 2.495 123.904 121.223 0.309 0.000 2.431 167 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 167 L C -0.955 176.081 176.870 0.277 0.000 0.978 167 L CA -0.765 54.220 54.840 0.242 0.000 0.822 167 L CB 2.183 44.316 42.059 0.124 0.000 1.310 167 L HN 0.681 nan 8.230 nan 0.000 0.409 168 Q N 2.402 122.327 119.800 0.208 0.000 2.286 168 Q HA 0.449 4.789 4.340 -0.000 0.000 0.257 168 Q C 0.139 176.077 176.000 -0.103 0.000 0.941 168 Q CA 0.070 55.819 55.803 -0.091 0.000 0.912 168 Q CB 1.318 29.942 28.738 -0.190 0.000 1.192 168 Q HN 0.732 nan 8.270 nan 0.000 0.410 169 V N 0.216 120.038 119.914 -0.153 0.000 3.556 169 V HA 0.705 4.825 4.120 -0.000 0.000 0.287 169 V C 0.050 176.028 176.094 -0.193 0.000 1.422 169 V CA 0.468 62.682 62.300 -0.144 0.000 1.038 169 V CB 0.228 31.980 31.823 -0.119 0.000 0.850 169 V HN 0.638 nan 8.190 nan 0.000 0.437 170 A N -1.003 121.684 122.820 -0.222 0.000 2.601 170 A HA 0.863 5.183 4.320 -0.000 0.000 0.291 170 A C 0.120 177.577 177.584 -0.213 0.000 1.075 170 A CA 0.028 51.945 52.037 -0.200 0.000 0.671 170 A CB 0.803 19.669 19.000 -0.224 0.000 1.277 170 A HN 2.033 nan 8.150 nan 0.000 0.417 171 G N -1.363 107.387 108.800 -0.083 0.000 2.710 171 G HA2 0.307 4.267 3.960 -0.000 0.000 0.668 171 G HA3 0.307 4.267 3.960 -0.000 0.000 0.668 171 G C -0.355 174.443 174.900 -0.169 0.000 1.320 171 G CA -0.459 44.613 45.100 -0.047 0.000 0.860 171 G HN 1.867 nan 8.290 nan 0.000 0.538 172 V N 0.528 120.204 119.914 -0.396 0.000 2.540 172 V HA 0.186 4.306 4.120 -0.000 0.000 0.297 172 V C 1.660 177.638 176.094 -0.193 0.000 1.024 172 V CA 0.127 62.080 62.300 -0.578 0.000 1.105 172 V CB 0.317 31.895 31.823 -0.408 0.000 0.938 172 V HN 1.022 nan 8.190 nan 0.000 0.482 173 C N 6.504 125.698 119.300 -0.176 0.000 2.437 173 C HA -0.047 4.413 4.460 -0.000 0.000 0.399 173 C C 1.944 176.971 174.990 0.061 0.000 1.478 173 C CA -0.248 58.740 59.018 -0.050 0.000 1.538 173 C CB -0.910 26.801 27.740 -0.049 0.000 2.506 173 C HN 0.937 nan 8.230 nan 0.000 0.603 174 L N 4.411 125.720 121.223 0.142 0.000 2.043 174 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 174 L C 2.217 179.195 176.870 0.180 0.000 1.075 174 L CA 2.198 57.180 54.840 0.236 0.000 0.752 174 L CB -1.044 41.184 42.059 0.281 0.000 0.891 174 L HN 0.847 nan 8.230 nan 0.000 0.432 175 N N -1.054 117.705 118.700 0.097 0.000 2.192 175 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 175 N C 1.789 177.312 175.510 0.023 0.000 1.013 175 N CA 1.317 54.398 53.050 0.052 0.000 0.863 175 N CB -0.084 38.417 38.487 0.025 0.000 0.990 175 N HN 0.449 nan 8.380 nan 0.000 0.430 176 Q N -0.868 118.922 119.800 -0.017 0.000 2.170 176 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 176 Q C 0.187 176.074 176.000 -0.188 0.000 0.976 176 Q CA 1.060 56.779 55.803 -0.140 0.000 0.858 176 Q CB -0.226 28.351 28.738 -0.267 0.000 0.907 176 Q HN 0.537 nan 8.270 nan 0.000 0.433 186 K N 2.265 122.567 120.400 -0.163 0.000 2.328 186 K HA 0.787 5.107 4.320 -0.000 0.000 0.246 186 K C -1.105 175.413 176.600 -0.137 0.000 0.955 186 K CA -0.941 55.142 56.287 -0.340 0.000 0.817 186 K CB 1.773 34.108 32.500 -0.276 0.000 1.208 186 K HN 0.467 nan 8.250 nan 0.000 0.432 187 W N 0.212 121.428 121.300 -0.139 0.000 3.275 187 W HA 0.306 4.966 4.660 0.000 0.000 0.306 187 W C -0.782 175.645 176.519 -0.152 0.000 1.259 187 W CA -0.919 56.369 57.345 -0.096 0.000 1.194 187 W CB -0.468 28.985 29.460 -0.012 0.000 1.375 187 W HN 0.518 nan 8.180 nan 0.000 0.564 188 Y N 1.022 121.516 120.300 0.324 0.000 2.314 188 Y HA 0.234 4.784 4.550 -0.000 0.000 0.294 188 Y C 1.211 177.304 175.900 0.322 0.000 1.119 188 Y CA 1.369 59.600 58.100 0.218 0.000 1.179 188 Y CB 0.362 38.897 38.460 0.125 0.000 1.025 188 Y HN 0.306 nan 8.280 nan 0.000 0.541 189 K N 0.267 120.980 120.400 0.521 0.000 2.543 189 K HA 0.224 4.544 4.320 -0.000 0.000 0.255 189 K C -1.867 174.680 176.600 -0.087 0.000 0.934 189 K CA -0.542 55.912 56.287 0.278 0.000 0.810 189 K CB 1.375 33.967 32.500 0.153 0.000 1.315 189 K HN -0.139 nan 8.250 nan 0.000 0.433 190 N N 3.128 121.636 118.700 -0.319 0.000 2.751 190 N HA 0.199 4.939 4.740 -0.000 0.000 0.234 190 N C -1.502 173.799 175.510 -0.349 0.000 1.403 190 N CA -0.315 52.335 53.050 -0.666 0.000 0.747 190 N CB 0.432 37.817 38.487 -1.838 0.000 1.326 190 N HN 0.576 nan 8.380 nan 0.000 0.532 191 N N 0.000 118.591 118.700 -0.181 0.000 1.763 191 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 191 N CA 0.000 52.989 53.050 -0.102 0.000 0.885 191 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 191 N HN 0.000 nan 8.380 nan 0.000 0.667