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 3cpj_1_B DATA FIRST_RESID 10 DATA SEQUENCE YDLLFKIVLI GDSGVGKSNL LSRFTKNEFN MXXXXXXGVE FATRTLEIEG DATA SEQUENCE KRIKAQIWDT AGQERYRAIT SAYYRGAVGA LIVYDXSKSS SYENCNHWLS DATA SEQUENCE ELRENADXXV AVGLIGNKSD LAHLRAVPTE ESKTFAQENQ LLFTETSALX DATA SEQUENCE SENVDKAFEE LINTIYQKVX XXXXXXXXXX XXXXXXXXXX XXXPTISL 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.877 175.900 -0.038 0.000 1.272 10 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 10 Y CB 0.000 38.427 38.460 -0.056 0.000 1.050 11 D N 2.432 122.876 120.400 0.074 0.000 2.441 11 D HA 0.546 5.184 4.640 -0.004 0.000 0.210 11 D C -0.314 176.019 176.300 0.055 0.000 1.102 11 D CA 0.362 54.375 54.000 0.022 0.000 0.840 11 D CB 0.592 41.403 40.800 0.018 0.000 0.990 11 D HN 0.503 nan 8.370 nan 0.000 0.505 12 L N 0.247 121.504 121.223 0.057 0.000 2.431 12 L HA 0.638 4.975 4.340 -0.004 0.000 0.266 12 L C -1.543 175.233 176.870 -0.156 0.000 0.978 12 L CA -1.013 53.782 54.840 -0.076 0.000 0.822 12 L CB 2.897 44.813 42.059 -0.238 0.000 1.310 12 L HN 0.127 nan 8.230 nan 0.000 0.409 13 L N 3.421 124.584 121.223 -0.100 0.000 2.372 13 L HA 0.592 4.929 4.340 -0.004 0.000 0.273 13 L C -1.368 175.553 176.870 0.086 0.000 0.989 13 L CA -0.086 54.716 54.840 -0.064 0.000 0.841 13 L CB 0.936 43.038 42.059 0.071 0.000 1.225 13 L HN 0.174 nan 8.230 nan 0.000 0.414 14 F N 4.096 124.092 119.950 0.077 0.000 2.371 14 F HA 0.413 4.938 4.527 -0.003 0.000 0.363 14 F C 0.708 176.563 175.800 0.091 0.000 1.122 14 F CA -0.910 57.139 58.000 0.082 0.000 1.129 14 F CB 0.792 39.847 39.000 0.092 0.000 1.173 14 F HN 0.396 nan 8.300 nan 0.000 0.489 15 K N 5.342 125.906 120.400 0.273 0.000 2.316 15 K HA 0.466 4.784 4.320 -0.004 0.000 0.289 15 K C -0.749 175.956 176.600 0.174 0.000 1.070 15 K CA -0.355 56.067 56.287 0.225 0.000 0.928 15 K CB 0.329 32.890 32.500 0.101 0.000 1.039 15 K HN 0.721 nan 8.250 nan 0.000 0.480 16 I N 3.108 123.817 120.570 0.233 0.000 2.569 16 I HA 0.466 4.634 4.170 -0.004 0.000 0.296 16 I C -1.006 175.214 176.117 0.172 0.000 1.028 16 I CA -0.811 60.586 61.300 0.163 0.000 1.082 16 I CB 1.973 40.080 38.000 0.179 0.000 1.264 16 I HN 0.293 nan 8.210 nan 0.000 0.429 17 V N 4.470 124.415 119.914 0.051 0.000 2.769 17 V HA 0.673 4.791 4.120 -0.004 0.000 0.312 17 V C -0.655 175.502 176.094 0.106 0.000 1.061 17 V CA -0.824 61.477 62.300 0.001 0.000 0.931 17 V CB 1.505 33.056 31.823 -0.453 0.000 1.010 17 V HN 0.816 nan 8.190 nan 0.000 0.433 18 L N 5.487 126.828 121.223 0.197 0.000 2.295 18 L HA 0.734 5.072 4.340 -0.004 0.000 0.285 18 L C 0.003 176.909 176.870 0.061 0.000 1.035 18 L CA -0.402 54.511 54.840 0.121 0.000 0.806 18 L CB 1.354 43.494 42.059 0.135 0.000 1.214 18 L HN 0.832 nan 8.230 nan 0.000 0.426 19 I N -0.592 119.941 120.570 -0.061 0.000 3.322 19 I HA 1.068 5.236 4.170 -0.004 0.000 0.313 19 I C 0.150 175.956 176.117 -0.519 0.000 1.129 19 I CA -0.890 60.232 61.300 -0.296 0.000 0.963 19 I CB 2.256 40.157 38.000 -0.165 0.000 1.273 19 I HN 0.648 nan 8.210 nan 0.000 0.473 20 G N 1.227 109.270 108.800 -1.262 0.000 2.497 20 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.686 20 G HA3 -0.038 3.920 3.960 -0.004 0.000 0.686 20 G C -1.459 173.063 174.900 -0.631 0.000 1.288 20 G CA -0.729 43.729 45.100 -1.070 0.000 0.899 20 G HN 0.882 nan 8.290 nan 0.000 0.608 21 D N -0.189 120.208 120.400 -0.005 0.000 2.390 21 D HA 0.408 5.046 4.640 -0.004 0.000 0.236 21 D C 1.168 177.473 176.300 0.010 0.000 1.189 21 D CA 0.903 55.002 54.000 0.164 0.000 0.887 21 D CB 1.008 41.956 40.800 0.247 0.000 1.198 21 D HN 0.615 nan 8.370 nan 0.000 0.444 22 S N -0.306 115.402 115.700 0.013 0.000 2.568 22 S HA 0.375 4.843 4.470 -0.004 0.000 0.282 22 S C 1.370 175.967 174.600 -0.005 0.000 1.338 22 S CA 0.581 58.762 58.200 -0.032 0.000 1.045 22 S CB 0.335 63.496 63.200 -0.065 0.000 0.873 22 S HN 0.688 nan 8.310 nan 0.000 0.516 23 G N 2.660 111.450 108.800 -0.017 0.000 2.268 23 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.240 23 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.240 23 G C 0.910 175.815 174.900 0.008 0.000 1.010 23 G CA 0.276 45.374 45.100 -0.002 0.000 0.618 23 G HN 0.851 nan 8.290 nan 0.000 0.516 24 V N 0.477 120.398 119.914 0.013 0.000 2.252 24 V HA 0.244 4.362 4.120 -0.004 0.000 0.249 24 V C 2.471 178.570 176.094 0.007 0.000 1.056 24 V CA 3.393 65.704 62.300 0.018 0.000 1.022 24 V CB -0.640 31.196 31.823 0.022 0.000 0.641 24 V HN 2.119 nan 8.190 nan 0.000 0.445 25 G N -1.814 106.985 108.800 -0.001 0.000 2.507 25 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.205 25 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.205 25 G C 0.681 175.594 174.900 0.021 0.000 0.996 25 G CA 0.256 45.365 45.100 0.014 0.000 0.776 25 G HN 0.342 nan 8.290 nan 0.000 0.532 26 K N 0.897 121.299 120.400 0.003 0.000 2.089 26 K HA -0.128 4.190 4.320 -0.004 0.000 0.210 26 K C 2.519 179.150 176.600 0.051 0.000 1.048 26 K CA 1.863 58.165 56.287 0.024 0.000 0.926 26 K CB -0.209 32.282 32.500 -0.015 0.000 0.714 26 K HN 0.314 nan 8.250 nan 0.000 0.448 27 S N 1.037 116.744 115.700 0.012 0.000 2.382 27 S HA -0.083 4.385 4.470 -0.004 0.000 0.228 27 S C 1.623 176.225 174.600 0.003 0.000 1.027 27 S CA 1.013 59.214 58.200 0.000 0.000 0.991 27 S CB -0.209 62.968 63.200 -0.039 0.000 0.823 27 S HN 0.304 nan 8.310 nan 0.000 0.469 28 N N 1.402 120.102 118.700 0.000 0.000 2.171 28 N HA 0.105 4.843 4.740 -0.004 0.000 0.184 28 N C 1.666 177.261 175.510 0.142 0.000 1.021 28 N CA 0.667 53.736 53.050 0.032 0.000 0.854 28 N CB -0.341 38.140 38.487 -0.011 0.000 0.994 28 N HN 0.322 nan 8.380 nan 0.000 0.426 29 L N 0.695 122.017 121.223 0.164 0.000 2.187 29 L HA -0.161 4.177 4.340 -0.004 0.000 0.213 29 L C 2.257 179.288 176.870 0.270 0.000 1.100 29 L CA 0.518 55.510 54.840 0.252 0.000 0.765 29 L CB -0.208 42.002 42.059 0.253 0.000 0.904 29 L HN 0.144 nan 8.230 nan 0.000 0.437 30 L N -0.370 120.956 121.223 0.172 0.000 2.023 30 L HA -0.152 4.185 4.340 -0.004 0.000 0.205 30 L C 2.754 179.626 176.870 0.004 0.000 1.073 30 L CA 2.144 57.027 54.840 0.072 0.000 0.745 30 L CB -0.530 41.569 42.059 0.066 0.000 0.900 30 L HN 0.300 nan 8.230 nan 0.000 0.435 31 S N -1.396 114.314 115.700 0.016 0.000 2.453 31 S HA -0.092 4.376 4.470 -0.004 0.000 0.231 31 S C 2.131 176.742 174.600 0.019 0.000 1.005 31 S CA 0.232 58.426 58.200 -0.010 0.000 0.949 31 S CB -0.454 62.736 63.200 -0.017 0.000 0.774 31 S HN 0.372 nan 8.310 nan 0.000 0.510 32 R N 0.406 120.956 120.500 0.083 0.000 2.057 32 R HA 0.153 4.491 4.340 -0.004 0.000 0.229 32 R C 1.978 178.314 176.300 0.060 0.000 1.136 32 R CA 1.261 57.422 56.100 0.102 0.000 0.952 32 R CB -1.041 29.360 30.300 0.168 0.000 0.848 32 R HN 0.575 nan 8.270 nan 0.000 0.430 33 F N 1.572 121.441 119.950 -0.134 0.000 2.293 33 F HA -0.177 4.348 4.527 -0.004 0.000 0.300 33 F C 2.089 177.743 175.800 -0.242 0.000 1.086 33 F CA 1.946 59.794 58.000 -0.252 0.000 1.375 33 F CB -0.114 38.477 39.000 -0.681 0.000 1.045 33 F HN 0.103 nan 8.300 nan 0.000 0.516 34 T N -3.480 110.871 114.554 -0.338 0.000 3.056 34 T HA 0.269 4.617 4.350 -0.004 0.000 0.241 34 T C 1.685 176.231 174.700 -0.256 0.000 1.006 34 T CA 0.720 62.586 62.100 -0.390 0.000 1.115 34 T CB -0.333 68.368 68.868 -0.279 0.000 0.939 34 T HN 0.095 nan 8.240 nan 0.000 0.462 35 K N 0.747 121.048 120.400 -0.165 0.000 2.402 35 K HA 0.455 4.773 4.320 -0.004 0.000 0.204 35 K C 0.788 177.341 176.600 -0.080 0.000 1.056 35 K CA 0.386 56.601 56.287 -0.121 0.000 1.069 35 K CB -0.725 31.714 32.500 -0.102 0.000 0.888 35 K HN 0.430 nan 8.250 nan 0.000 0.546 36 N N 0.367 119.027 118.700 -0.067 0.000 2.707 36 N HA -0.189 4.549 4.740 -0.004 0.000 0.253 36 N C -0.248 175.268 175.510 0.010 0.000 0.998 36 N CA 1.317 54.352 53.050 -0.025 0.000 0.751 36 N CB -1.386 37.075 38.487 -0.044 0.000 0.920 36 N HN 0.927 nan 8.380 nan 0.000 0.539 37 E N -0.253 119.970 120.200 0.037 0.000 2.339 37 E HA 0.768 5.116 4.350 -0.004 0.000 0.262 37 E C -1.176 175.534 176.600 0.184 0.000 0.934 37 E CA -0.492 55.951 56.400 0.072 0.000 0.802 37 E CB 1.158 30.869 29.700 0.017 0.000 1.275 37 E HN 0.317 nan 8.360 nan 0.000 0.427 38 F N 1.723 121.662 119.950 -0.019 0.000 2.630 38 F HA 0.413 4.937 4.527 -0.004 0.000 0.325 38 F C -0.734 175.059 175.800 -0.011 0.000 1.184 38 F CA -0.929 57.065 58.000 -0.011 0.000 1.011 38 F CB 2.071 41.068 39.000 -0.005 0.000 1.268 38 F HN 0.493 nan 8.300 nan 0.000 0.480 39 N N 4.781 123.168 118.700 -0.521 0.000 2.487 39 N HA 0.806 5.544 4.740 -0.004 0.000 0.292 39 N C -0.569 174.622 175.510 -0.532 0.000 1.108 39 N CA 0.321 53.142 53.050 -0.382 0.000 0.956 39 N CB 1.692 40.019 38.487 -0.267 0.000 1.176 39 N HN 0.826 nan 8.380 nan 0.000 0.484 48 V N 1.052 120.932 119.914 -0.057 0.000 2.427 48 V HA 0.346 4.464 4.120 -0.004 0.000 0.286 48 V C 1.499 177.563 176.094 -0.049 0.000 1.034 48 V CA -0.022 62.224 62.300 -0.089 0.000 0.893 48 V CB 1.433 33.171 31.823 -0.141 0.000 0.982 48 V HN 1.072 nan 8.190 nan 0.000 0.452 49 E N 4.547 124.719 120.200 -0.047 0.000 2.033 49 E HA -0.127 4.220 4.350 -0.004 0.000 0.199 49 E C 0.268 176.936 176.600 0.113 0.000 1.011 49 E CA 1.943 58.393 56.400 0.083 0.000 0.815 49 E CB 0.116 29.892 29.700 0.126 0.000 0.755 49 E HN 0.680 nan 8.360 nan 0.000 0.451 50 F N -2.553 117.232 119.950 -0.276 0.000 2.678 50 F HA 0.767 5.292 4.527 -0.003 0.000 0.308 50 F C -1.311 174.275 175.800 -0.357 0.000 1.118 50 F CA -0.810 56.911 58.000 -0.464 0.000 0.959 50 F CB 0.962 39.207 39.000 -1.259 0.000 1.305 50 F HN -0.028 nan 8.300 nan 0.000 0.443 51 A N 1.235 123.909 122.820 -0.244 0.000 2.413 51 A HA 0.888 5.206 4.320 -0.004 0.000 0.307 51 A C -0.647 176.875 177.584 -0.104 0.000 1.087 51 A CA -0.325 51.545 52.037 -0.278 0.000 0.750 51 A CB 1.491 20.361 19.000 -0.215 0.000 1.296 51 A HN 1.277 nan 8.150 nan 0.000 0.423 52 T N -0.848 113.624 114.554 -0.137 0.000 2.932 52 T HA 0.844 5.191 4.350 -0.004 0.000 0.289 52 T C -0.403 174.201 174.700 -0.161 0.000 1.039 52 T CA -0.810 61.238 62.100 -0.086 0.000 1.024 52 T CB 1.666 70.494 68.868 -0.067 0.000 1.090 52 T HN 0.915 nan 8.240 nan 0.000 0.496 53 R N 0.425 120.839 120.500 -0.142 0.000 2.561 53 R HA 0.477 4.815 4.340 -0.004 0.000 0.266 53 R C -1.533 174.691 176.300 -0.127 0.000 1.091 53 R CA -0.460 55.513 56.100 -0.212 0.000 0.927 53 R CB 1.922 31.950 30.300 -0.453 0.000 1.240 53 R HN 0.873 nan 8.270 nan 0.000 0.449 54 T N 4.942 119.415 114.554 -0.135 0.000 2.829 54 T HA 0.526 4.874 4.350 -0.004 0.000 0.282 54 T C -0.255 174.410 174.700 -0.058 0.000 0.990 54 T CA -0.542 61.500 62.100 -0.097 0.000 1.028 54 T CB 0.876 69.692 68.868 -0.087 0.000 0.951 54 T HN 0.293 nan 8.240 nan 0.000 0.460 55 L N 1.689 122.894 121.223 -0.030 0.000 2.333 55 L HA 0.605 4.943 4.340 -0.004 0.000 0.263 55 L C 0.056 176.901 176.870 -0.042 0.000 1.014 55 L CA -1.042 53.790 54.840 -0.014 0.000 0.820 55 L CB 2.183 44.266 42.059 0.040 0.000 1.352 55 L HN 0.558 nan 8.230 nan 0.000 0.421 56 E N 1.554 121.726 120.200 -0.047 0.000 2.166 56 E HA 0.724 5.072 4.350 -0.004 0.000 0.275 56 E C -1.383 175.147 176.600 -0.117 0.000 0.941 56 E CA -0.443 55.912 56.400 -0.074 0.000 0.784 56 E CB 1.958 31.628 29.700 -0.049 0.000 1.115 56 E HN 0.550 nan 8.360 nan 0.000 0.399 57 I N 2.078 122.514 120.570 -0.223 0.000 2.512 57 I HA 0.297 4.465 4.170 -0.004 0.000 0.287 57 I C 0.164 176.020 176.117 -0.435 0.000 1.069 57 I CA -0.578 60.505 61.300 -0.362 0.000 1.056 57 I CB 1.252 38.916 38.000 -0.560 0.000 1.229 57 I HN 0.899 nan 8.210 nan 0.000 0.429 58 E N 4.246 124.324 120.200 -0.202 0.000 2.297 58 E HA -0.217 4.131 4.350 -0.004 0.000 0.228 58 E C 1.299 177.890 176.600 -0.015 0.000 1.213 58 E CA 1.126 57.499 56.400 -0.045 0.000 0.712 58 E CB -1.244 28.521 29.700 0.109 0.000 1.202 58 E HN 2.572 nan 8.360 nan 0.000 0.376 59 G N -0.043 108.734 108.800 -0.039 0.000 2.189 59 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.267 59 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.267 59 G C 0.181 175.074 174.900 -0.012 0.000 0.975 59 G CA 0.892 45.983 45.100 -0.014 0.000 0.644 59 G HN 0.278 nan 8.290 nan 0.000 0.537 60 K N 0.598 120.977 120.400 -0.036 0.000 2.213 60 K HA 0.429 4.747 4.320 -0.004 0.000 0.270 60 K C 0.456 177.030 176.600 -0.043 0.000 1.002 60 K CA -0.764 55.518 56.287 -0.010 0.000 0.868 60 K CB 1.037 33.576 32.500 0.065 0.000 1.093 60 K HN 0.100 nan 8.250 nan 0.000 0.454 61 R N 3.248 123.745 120.500 -0.005 0.000 2.267 61 R HA 0.255 4.593 4.340 -0.004 0.000 0.319 61 R C -0.281 176.022 176.300 0.005 0.000 1.067 61 R CA -0.063 56.042 56.100 0.008 0.000 0.936 61 R CB 0.265 30.598 30.300 0.056 0.000 1.006 61 R HN 0.488 nan 8.270 nan 0.000 0.452 62 I N 3.673 124.202 120.570 -0.069 0.000 2.382 62 I HA 0.165 4.332 4.170 -0.004 0.000 0.286 62 I C -0.115 175.894 176.117 -0.181 0.000 1.002 62 I CA -0.873 60.317 61.300 -0.182 0.000 1.135 62 I CB 1.611 39.452 38.000 -0.265 0.000 1.288 62 I HN 0.156 nan 8.210 nan 0.000 0.448 63 K N 5.942 126.184 120.400 -0.263 0.000 2.276 63 K HA 0.593 4.911 4.320 -0.004 0.000 0.285 63 K C -0.552 175.938 176.600 -0.184 0.000 1.062 63 K CA -0.192 55.894 56.287 -0.335 0.000 0.918 63 K CB 1.155 33.187 32.500 -0.781 0.000 1.055 63 K HN 0.629 nan 8.250 nan 0.000 0.477 64 A N 4.951 127.740 122.820 -0.053 0.000 2.249 64 A HA 0.281 4.598 4.320 -0.004 0.000 0.314 64 A C -0.744 176.886 177.584 0.076 0.000 1.290 64 A CA -0.549 51.547 52.037 0.098 0.000 0.893 64 A CB 0.276 19.408 19.000 0.219 0.000 1.165 64 A HN 0.773 nan 8.150 nan 0.000 0.530 65 Q N 2.830 122.692 119.800 0.104 0.000 2.398 65 Q HA 0.502 4.839 4.340 -0.004 0.000 0.251 65 Q C -1.406 174.665 176.000 0.118 0.000 0.999 65 Q CA -0.232 55.606 55.803 0.058 0.000 0.874 65 Q CB 0.430 29.196 28.738 0.047 0.000 1.215 65 Q HN 0.727 nan 8.270 nan 0.000 0.470 66 I N 3.863 124.473 120.570 0.067 0.000 2.330 66 I HA 0.291 4.459 4.170 -0.004 0.000 0.286 66 I C -0.844 175.335 176.117 0.104 0.000 1.025 66 I CA -0.567 60.832 61.300 0.165 0.000 1.197 66 I CB 0.541 38.657 38.000 0.193 0.000 1.358 66 I HN 0.466 nan 8.210 nan 0.000 0.467 67 W N 4.764 126.143 121.300 0.132 0.000 2.313 67 W HA 0.424 5.083 4.660 -0.002 0.000 0.328 67 W C 0.296 176.973 176.519 0.264 0.000 1.197 67 W CA -0.003 57.455 57.345 0.188 0.000 1.235 67 W CB 0.564 30.039 29.460 0.025 0.000 1.158 67 W HN 0.326 nan 8.180 nan 0.000 0.578 68 D N -0.430 120.252 120.400 0.470 0.000 2.392 68 D HA 0.242 4.880 4.640 -0.004 0.000 0.246 68 D C 1.063 177.480 176.300 0.196 0.000 1.013 68 D CA -0.436 53.733 54.000 0.282 0.000 0.993 68 D CB 1.704 42.589 40.800 0.141 0.000 1.219 68 D HN 0.377 nan 8.370 nan 0.000 0.538 69 T N -0.903 113.633 114.554 -0.030 0.000 3.100 69 T HA 0.309 4.657 4.350 -0.004 0.000 0.253 69 T C 1.189 175.792 174.700 -0.163 0.000 1.118 69 T CA 0.544 62.479 62.100 -0.275 0.000 1.058 69 T CB -0.167 68.522 68.868 -0.298 0.000 0.953 69 T HN 0.678 nan 8.240 nan 0.000 0.515 70 A N 0.691 123.482 122.820 -0.049 0.000 2.798 70 A HA 0.052 4.370 4.320 -0.004 0.000 0.282 70 A C 1.881 179.442 177.584 -0.038 0.000 1.464 70 A CA 1.203 53.227 52.037 -0.022 0.000 0.844 70 A CB -2.352 16.653 19.000 0.007 0.000 1.006 70 A HN 2.137 nan 8.150 nan 0.000 0.577 71 G N -2.394 106.367 108.800 -0.064 0.000 2.168 71 G HA2 -0.394 3.564 3.960 -0.004 0.000 0.263 71 G HA3 -0.394 3.564 3.960 -0.004 0.000 0.263 71 G C 0.609 175.468 174.900 -0.069 0.000 0.977 71 G CA 1.230 46.290 45.100 -0.066 0.000 0.659 71 G HN 1.046 nan 8.290 nan 0.000 0.533 72 Q N -0.150 119.603 119.800 -0.078 0.000 2.369 72 Q HA -0.045 4.293 4.340 -0.004 0.000 0.206 72 Q C 2.449 178.445 176.000 -0.006 0.000 0.963 72 Q CA 1.216 56.994 55.803 -0.042 0.000 0.894 72 Q CB -0.060 28.636 28.738 -0.070 0.000 0.965 72 Q HN 0.854 nan 8.270 nan 0.000 0.475 73 E N 1.022 121.198 120.200 -0.039 0.000 2.274 73 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 73 E C 1.399 178.055 176.600 0.094 0.000 0.996 73 E CA 0.597 57.054 56.400 0.096 0.000 0.840 73 E CB -0.110 29.529 29.700 -0.102 0.000 0.772 73 E HN 0.307 nan 8.360 nan 0.000 0.491 74 R N -0.160 120.256 120.500 -0.140 0.000 2.113 74 R HA -0.151 4.187 4.340 -0.004 0.000 0.244 74 R C 0.678 176.606 176.300 -0.621 0.000 1.142 74 R CA 2.023 57.837 56.100 -0.476 0.000 0.953 74 R CB -0.303 29.505 30.300 -0.820 0.000 0.860 74 R HN 0.325 nan 8.270 nan 0.000 0.438 75 Y N -0.510 119.850 120.300 0.100 0.000 2.578 75 Y HA 0.371 4.919 4.550 -0.004 0.000 0.317 75 Y C -0.466 175.486 175.900 0.088 0.000 0.940 75 Y CA -0.825 57.320 58.100 0.075 0.000 1.174 75 Y CB 0.361 38.850 38.460 0.047 0.000 1.198 75 Y HN -0.111 nan 8.280 nan 0.000 0.597 76 R N 0.947 121.566 120.500 0.200 0.000 3.158 76 R HA -0.221 4.117 4.340 -0.004 0.000 0.244 76 R C 0.414 176.828 176.300 0.190 0.000 0.900 76 R CA 0.617 56.845 56.100 0.213 0.000 0.618 76 R CB -1.194 29.182 30.300 0.126 0.000 1.061 76 R HN 0.611 nan 8.270 nan 0.000 0.471 77 A N 0.685 123.613 122.820 0.180 0.000 2.589 77 A HA 0.287 4.605 4.320 -0.004 0.000 0.283 77 A C 0.597 178.244 177.584 0.105 0.000 1.187 77 A CA -0.487 51.632 52.037 0.135 0.000 0.957 77 A CB 0.544 19.621 19.000 0.128 0.000 1.175 77 A HN 0.336 nan 8.150 nan 0.000 0.532 78 I N 2.903 123.553 120.570 0.133 0.000 2.668 78 I HA 0.017 4.185 4.170 -0.004 0.000 0.285 78 I C 1.222 177.423 176.117 0.140 0.000 1.168 78 I CA 0.234 61.574 61.300 0.067 0.000 1.424 78 I CB 0.947 39.002 38.000 0.093 0.000 1.377 78 I HN 0.437 nan 8.210 nan 0.000 0.560 79 T N 1.678 116.284 114.554 0.086 0.000 2.898 79 T HA 0.085 4.432 4.350 -0.004 0.000 0.301 79 T C 1.137 175.976 174.700 0.231 0.000 1.049 79 T CA -0.763 61.414 62.100 0.129 0.000 1.095 79 T CB 1.327 70.246 68.868 0.084 0.000 0.976 79 T HN 0.577 nan 8.240 nan 0.000 0.539 80 S N 1.478 117.306 115.700 0.213 0.000 2.419 80 S HA -0.013 4.454 4.470 -0.004 0.000 0.233 80 S C 2.362 177.100 174.600 0.231 0.000 1.016 80 S CA 0.783 59.140 58.200 0.262 0.000 0.974 80 S CB -0.748 62.532 63.200 0.134 0.000 0.786 80 S HN 0.917 nan 8.310 nan 0.000 0.492 81 A N -0.055 122.841 122.820 0.127 0.000 2.121 81 A HA -0.055 4.263 4.320 -0.004 0.000 0.218 81 A C 1.770 179.341 177.584 -0.022 0.000 1.154 81 A CA 0.893 52.954 52.037 0.039 0.000 0.679 81 A CB -0.680 18.328 19.000 0.014 0.000 0.795 81 A HN 0.600 nan 8.150 nan 0.000 0.458 82 Y N -0.721 119.494 120.300 -0.141 0.000 2.293 82 Y HA -0.172 4.375 4.550 -0.004 0.000 0.291 82 Y C 1.576 177.237 175.900 -0.398 0.000 1.137 82 Y CA 1.524 59.423 58.100 -0.334 0.000 1.202 82 Y CB -0.264 37.960 38.460 -0.394 0.000 0.990 82 Y HN 0.423 nan 8.280 nan 0.000 0.537 83 Y N -0.166 120.049 120.300 -0.141 0.000 2.510 83 Y HA 0.158 4.707 4.550 -0.002 0.000 0.273 83 Y C 0.824 176.608 175.900 -0.195 0.000 1.119 83 Y CA -0.362 57.619 58.100 -0.198 0.000 1.286 83 Y CB -0.164 38.263 38.460 -0.055 0.000 1.061 83 Y HN -0.325 nan 8.280 nan 0.000 0.542 84 R N 1.253 121.728 120.500 -0.042 0.000 2.494 84 R HA -0.026 4.311 4.340 -0.004 0.000 0.291 84 R C 1.302 177.527 176.300 -0.125 0.000 0.953 84 R CA 0.692 56.747 56.100 -0.075 0.000 1.098 84 R CB -0.895 29.349 30.300 -0.094 0.000 0.911 84 R HN 0.638 nan 8.270 nan 0.000 0.407 85 G N 1.177 109.935 108.800 -0.070 0.000 2.203 85 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.263 85 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.263 85 G C 0.251 175.116 174.900 -0.058 0.000 1.012 85 G CA 0.530 45.596 45.100 -0.057 0.000 0.749 85 G HN 0.897 nan 8.290 nan 0.000 0.512 86 A N -0.176 122.601 122.820 -0.072 0.000 2.309 86 A HA 0.677 4.995 4.320 -0.004 0.000 0.290 86 A C 1.360 178.930 177.584 -0.023 0.000 1.206 86 A CA 0.294 52.295 52.037 -0.060 0.000 0.850 86 A CB 0.957 19.897 19.000 -0.100 0.000 1.118 86 A HN 1.521 nan 8.150 nan 0.000 0.523 87 V N 0.913 120.821 119.914 -0.011 0.000 3.647 87 V HA 0.569 4.686 4.120 -0.004 0.000 0.279 87 V C 0.717 176.754 176.094 -0.095 0.000 1.314 87 V CA 0.430 62.696 62.300 -0.057 0.000 1.125 87 V CB -0.921 30.856 31.823 -0.077 0.000 0.907 87 V HN 1.226 nan 8.190 nan 0.000 0.434 88 G N -1.038 107.736 108.800 -0.043 0.000 2.632 88 G HA2 0.801 4.758 3.960 -0.004 0.000 0.292 88 G HA3 0.801 4.758 3.960 -0.004 0.000 0.292 88 G C -1.435 173.468 174.900 0.004 0.000 1.465 88 G CA -0.068 45.009 45.100 -0.039 0.000 0.824 88 G HN 1.029 nan 8.290 nan 0.000 0.509 89 A N 0.242 123.063 122.820 0.001 0.000 2.589 89 A HA 0.801 5.118 4.320 -0.004 0.000 0.296 89 A C -1.590 175.987 177.584 -0.011 0.000 1.062 89 A CA -0.541 51.508 52.037 0.020 0.000 0.686 89 A CB 1.289 20.328 19.000 0.064 0.000 1.282 89 A HN 0.961 nan 8.150 nan 0.000 0.404 90 L N 2.200 123.409 121.223 -0.022 0.000 2.356 90 L HA 0.557 4.894 4.340 -0.004 0.000 0.277 90 L C -0.868 175.987 176.870 -0.024 0.000 0.996 90 L CA -0.456 54.341 54.840 -0.072 0.000 0.822 90 L CB 1.779 43.712 42.059 -0.210 0.000 1.256 90 L HN 0.633 nan 8.230 nan 0.000 0.413 91 I N 3.750 124.330 120.570 0.017 0.000 2.331 91 I HA 0.372 4.540 4.170 -0.004 0.000 0.292 91 I C -0.496 175.671 176.117 0.083 0.000 0.998 91 I CA -0.734 60.604 61.300 0.062 0.000 1.267 91 I CB 1.753 39.849 38.000 0.160 0.000 1.386 91 I HN 0.194 nan 8.210 nan 0.000 0.476 92 V N 6.932 126.873 119.914 0.045 0.000 2.444 92 V HA 0.372 4.489 4.120 -0.004 0.000 0.294 92 V C -0.633 175.551 176.094 0.150 0.000 1.022 92 V CA -0.766 61.560 62.300 0.045 0.000 0.850 92 V CB 1.063 32.862 31.823 -0.040 0.000 0.992 92 V HN 0.618 nan 8.190 nan 0.000 0.426 93 Y N 1.676 122.052 120.300 0.127 0.000 2.602 93 Y HA 0.898 5.446 4.550 -0.004 0.000 0.330 93 Y C -0.344 175.627 175.900 0.119 0.000 1.114 93 Y CA -1.161 57.038 58.100 0.165 0.000 1.182 93 Y CB 1.356 39.987 38.460 0.285 0.000 1.305 93 Y HN 0.563 nan 8.280 nan 0.000 0.502 97 K N 2.509 122.966 120.400 0.095 0.000 2.690 97 K HA 0.363 4.681 4.320 -0.004 0.000 0.243 97 K C 0.715 177.399 176.600 0.139 0.000 0.982 97 K CA 0.335 56.682 56.287 0.100 0.000 0.955 97 K CB 1.376 33.936 32.500 0.100 0.000 1.185 97 K HN 0.345 nan 8.250 nan 0.000 0.467 98 S N 0.691 116.448 115.700 0.095 0.000 2.442 98 S HA -0.168 4.300 4.470 -0.004 0.000 0.236 98 S C 2.017 176.689 174.600 0.121 0.000 1.007 98 S CA 1.695 59.960 58.200 0.109 0.000 0.965 98 S CB -0.101 63.134 63.200 0.057 0.000 0.773 98 S HN 0.622 nan 8.310 nan 0.000 0.504 99 S N 2.585 118.343 115.700 0.096 0.000 2.359 99 S HA -0.155 4.313 4.470 -0.004 0.000 0.223 99 S C 2.232 176.903 174.600 0.119 0.000 1.039 99 S CA 2.555 60.804 58.200 0.083 0.000 1.042 99 S CB -1.399 61.846 63.200 0.074 0.000 0.915 99 S HN 0.929 nan 8.310 nan 0.000 0.439 100 S N -0.349 115.458 115.700 0.179 0.000 2.368 100 S HA -0.155 4.313 4.470 -0.004 0.000 0.225 100 S C 1.890 176.651 174.600 0.267 0.000 1.030 100 S CA 1.631 59.982 58.200 0.252 0.000 0.999 100 S CB -0.888 62.482 63.200 0.284 0.000 0.844 100 S HN 0.637 nan 8.310 nan 0.000 0.459 101 Y N 2.393 122.726 120.300 0.054 0.000 2.128 101 Y HA -0.120 4.428 4.550 -0.003 0.000 0.284 101 Y C 2.540 178.321 175.900 -0.199 0.000 1.154 101 Y CA 2.018 59.986 58.100 -0.221 0.000 1.149 101 Y CB -0.709 37.475 38.460 -0.459 0.000 0.976 101 Y HN 0.463 nan 8.280 nan 0.000 0.505 102 E N -0.473 119.599 120.200 -0.214 0.000 2.150 102 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 102 E C 1.703 178.233 176.600 -0.117 0.000 0.985 102 E CA 1.107 57.344 56.400 -0.271 0.000 0.814 102 E CB -0.138 29.482 29.700 -0.134 0.000 0.752 102 E HN 0.468 nan 8.360 nan 0.000 0.466 103 N N 0.141 118.850 118.700 0.015 0.000 2.453 103 N HA -0.109 4.629 4.740 -0.004 0.000 0.183 103 N C 1.463 177.113 175.510 0.233 0.000 1.041 103 N CA 0.639 53.749 53.050 0.100 0.000 0.900 103 N CB -0.369 38.232 38.487 0.189 0.000 0.961 103 N HN 0.281 nan 8.380 nan 0.000 0.443 104 C N 1.042 120.499 119.300 0.262 0.000 2.409 104 C HA -0.004 4.454 4.460 -0.004 0.000 0.284 104 C C 2.336 177.507 174.990 0.301 0.000 1.354 104 C CA 0.023 59.273 59.018 0.387 0.000 1.787 104 C CB -1.131 26.816 27.740 0.344 0.000 1.900 104 C HN 0.486 nan 8.230 nan 0.000 0.520 105 N N 0.427 119.249 118.700 0.204 0.000 2.120 105 N HA -0.174 4.563 4.740 -0.004 0.000 0.188 105 N C 1.538 177.090 175.510 0.069 0.000 1.024 105 N CA 1.749 54.892 53.050 0.155 0.000 0.852 105 N CB -0.543 38.004 38.487 0.101 0.000 1.003 105 N HN 0.720 nan 8.380 nan 0.000 0.424 106 H N -0.327 118.678 119.070 -0.107 0.000 2.326 106 H HA -0.101 4.452 4.556 -0.004 0.000 0.301 106 H C 1.665 176.846 175.328 -0.245 0.000 1.081 106 H CA 1.873 57.751 56.048 -0.283 0.000 1.334 106 H CB -0.517 28.920 29.762 -0.541 0.000 1.385 106 H HN 0.242 nan 8.280 nan 0.000 0.504 107 W N 0.341 121.562 121.300 -0.131 0.000 2.425 107 W HA 0.001 4.659 4.660 -0.003 0.000 0.277 107 W C 2.358 178.820 176.519 -0.095 0.000 1.231 107 W CA 0.344 57.599 57.345 -0.151 0.000 1.248 107 W CB -0.223 29.258 29.460 0.035 0.000 1.117 107 W HN 0.182 nan 8.180 nan 0.000 0.568 108 L N -0.038 121.262 121.223 0.128 0.000 2.012 108 L HA -0.281 4.057 4.340 -0.004 0.000 0.210 108 L C 2.451 179.300 176.870 -0.035 0.000 1.073 108 L CA 1.647 56.512 54.840 0.042 0.000 0.748 108 L CB -0.813 41.251 42.059 0.008 0.000 0.891 108 L HN -0.081 nan 8.230 nan 0.000 0.431 109 S N -0.877 114.774 115.700 -0.081 0.000 2.383 109 S HA -0.136 4.332 4.470 -0.004 0.000 0.227 109 S C 1.757 176.266 174.600 -0.152 0.000 1.026 109 S CA 0.847 58.983 58.200 -0.108 0.000 0.981 109 S CB -0.192 62.949 63.200 -0.097 0.000 0.818 109 S HN 0.394 nan 8.310 nan 0.000 0.472 110 E N 1.134 121.203 120.200 -0.218 0.000 2.058 110 E HA -0.126 4.221 4.350 -0.004 0.000 0.194 110 E C 2.142 178.564 176.600 -0.297 0.000 0.997 110 E CA 0.834 57.099 56.400 -0.225 0.000 0.801 110 E CB -0.448 29.152 29.700 -0.166 0.000 0.746 110 E HN 0.386 nan 8.360 nan 0.000 0.450 111 L N 0.938 122.044 121.223 -0.195 0.000 2.044 111 L HA -0.052 4.286 4.340 -0.004 0.000 0.205 111 L C 2.253 178.989 176.870 -0.223 0.000 1.075 111 L CA 1.590 56.282 54.840 -0.246 0.000 0.747 111 L CB -0.245 41.835 42.059 0.036 0.000 0.903 111 L HN -0.156 nan 8.230 nan 0.000 0.435 112 R N -0.231 120.190 120.500 -0.132 0.000 2.293 112 R HA -0.124 4.214 4.340 -0.004 0.000 0.219 112 R C 2.159 178.386 176.300 -0.122 0.000 1.091 112 R CA 1.099 57.136 56.100 -0.106 0.000 1.004 112 R CB -0.256 29.999 30.300 -0.075 0.000 0.865 112 R HN 0.619 nan 8.270 nan 0.000 0.469 113 E N -0.369 119.733 120.200 -0.163 0.000 2.086 113 E HA -0.085 4.263 4.350 -0.004 0.000 0.190 113 E C 0.716 177.216 176.600 -0.167 0.000 0.975 113 E CA 1.038 57.350 56.400 -0.146 0.000 0.813 113 E CB 0.219 29.835 29.700 -0.140 0.000 0.768 113 E HN 0.314 nan 8.360 nan 0.000 0.457 114 N N 0.127 118.655 118.700 -0.287 0.000 2.432 114 N HA 0.122 4.860 4.740 -0.004 0.000 0.174 114 N C 0.541 175.960 175.510 -0.151 0.000 1.037 114 N CA 0.613 53.499 53.050 -0.272 0.000 0.892 114 N CB 0.333 38.504 38.487 -0.527 0.000 1.049 114 N HN 0.140 nan 8.380 nan 0.000 0.442 115 A N 0.574 123.299 122.820 -0.158 0.000 2.911 115 A HA 0.273 4.591 4.320 -0.004 0.000 0.202 115 A C -0.112 177.448 177.584 -0.039 0.000 2.026 115 A CA 0.254 52.270 52.037 -0.035 0.000 0.923 115 A CB -0.284 18.716 19.000 0.001 0.000 1.859 115 A HN 0.048 nan 8.150 nan 0.000 0.782 120 A N 5.382 128.160 122.820 -0.071 0.000 2.356 120 A HA 0.936 5.254 4.320 -0.004 0.000 0.310 120 A C -1.120 176.435 177.584 -0.048 0.000 1.075 120 A CA -0.491 51.507 52.037 -0.065 0.000 0.746 120 A CB 1.911 20.857 19.000 -0.089 0.000 1.221 120 A HN 1.544 nan 8.150 nan 0.000 0.443 121 V N 1.119 121.012 119.914 -0.036 0.000 2.628 121 V HA 0.890 5.007 4.120 -0.004 0.000 0.306 121 V C 0.605 176.684 176.094 -0.024 0.000 1.045 121 V CA -0.135 62.151 62.300 -0.023 0.000 0.905 121 V CB 1.808 33.626 31.823 -0.009 0.000 0.997 121 V HN 1.271 nan 8.190 nan 0.000 0.436 122 G N 2.200 110.982 108.800 -0.028 0.000 2.612 122 G HA2 0.684 4.642 3.960 -0.004 0.000 0.298 122 G HA3 0.684 4.642 3.960 -0.004 0.000 0.298 122 G C -2.020 172.880 174.900 0.001 0.000 1.336 122 G CA -0.675 44.409 45.100 -0.027 0.000 0.953 122 G HN 0.629 nan 8.290 nan 0.000 0.482 123 L N 1.839 123.103 121.223 0.068 0.000 2.329 123 L HA 0.832 5.169 4.340 -0.004 0.000 0.279 123 L C -0.284 176.647 176.870 0.101 0.000 1.014 123 L CA -0.991 53.951 54.840 0.171 0.000 0.814 123 L CB 1.571 43.836 42.059 0.344 0.000 1.257 123 L HN 0.587 nan 8.230 nan 0.000 0.424 124 I N 0.972 121.578 120.570 0.061 0.000 2.582 124 I HA 0.688 4.855 4.170 -0.004 0.000 0.292 124 I C -0.061 175.919 176.117 -0.229 0.000 1.066 124 I CA -0.800 60.407 61.300 -0.154 0.000 1.053 124 I CB 2.148 40.001 38.000 -0.245 0.000 1.241 124 I HN 0.707 nan 8.210 nan 0.000 0.421 125 G N 3.773 112.334 108.800 -0.399 0.000 2.922 125 G HA2 0.221 4.179 3.960 -0.004 0.000 0.335 125 G HA3 0.221 4.179 3.960 -0.004 0.000 0.335 125 G C -0.405 174.208 174.900 -0.478 0.000 1.016 125 G CA -0.335 44.243 45.100 -0.869 0.000 1.306 125 G HN 0.720 nan 8.290 nan 0.000 0.465 126 N N 1.219 119.681 118.700 -0.395 0.000 2.354 126 N HA 0.160 4.898 4.740 -0.004 0.000 0.246 126 N C 0.831 176.261 175.510 -0.133 0.000 1.285 126 N CA -0.032 52.904 53.050 -0.191 0.000 0.925 126 N CB 0.301 38.722 38.487 -0.110 0.000 1.174 126 N HN 0.474 nan 8.380 nan 0.000 0.478 127 K N -1.207 119.158 120.400 -0.058 0.000 3.167 127 K HA -0.167 4.151 4.320 -0.004 0.000 0.272 127 K C 0.437 177.014 176.600 -0.038 0.000 1.137 127 K CA 0.732 57.003 56.287 -0.026 0.000 0.800 127 K CB -2.299 30.196 32.500 -0.009 0.000 1.253 127 K HN 0.659 nan 8.250 nan 0.000 0.497 128 S N 0.104 115.776 115.700 -0.046 0.000 2.481 128 S HA -0.143 4.324 4.470 -0.004 0.000 0.231 128 S C 1.482 176.075 174.600 -0.011 0.000 0.996 128 S CA 1.119 59.302 58.200 -0.028 0.000 0.942 128 S CB -0.088 63.094 63.200 -0.030 0.000 0.768 128 S HN 0.478 nan 8.310 nan 0.000 0.520 129 D N 2.081 122.473 120.400 -0.014 0.000 2.264 129 D HA -0.119 4.519 4.640 -0.004 0.000 0.208 129 D C 0.993 177.317 176.300 0.040 0.000 0.966 129 D CA 0.605 54.607 54.000 0.003 0.000 0.864 129 D CB -0.393 40.395 40.800 -0.022 0.000 0.933 129 D HN 0.477 nan 8.370 nan 0.000 0.499 130 L N 0.871 122.093 121.223 -0.002 0.000 3.029 130 L HA 0.382 4.720 4.340 -0.004 0.000 0.231 130 L C 1.726 178.509 176.870 -0.145 0.000 1.327 130 L CA -0.454 54.334 54.840 -0.087 0.000 1.166 130 L CB 0.534 42.511 42.059 -0.136 0.000 1.532 130 L HN -0.064 nan 8.230 nan 0.000 0.473 131 A N -0.601 122.214 122.820 -0.008 0.000 2.172 131 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 131 A C 1.845 179.440 177.584 0.019 0.000 1.154 131 A CA 1.185 53.226 52.037 0.007 0.000 0.701 131 A CB -0.791 18.236 19.000 0.045 0.000 0.789 131 A HN 0.825 nan 8.150 nan 0.000 0.465 132 H N -2.652 116.423 119.070 0.008 0.000 2.547 132 H HA 0.458 5.011 4.556 -0.004 0.000 0.266 132 H C 0.580 175.914 175.328 0.011 0.000 0.988 132 H CA 0.443 56.495 56.048 0.008 0.000 1.147 132 H CB -0.264 29.502 29.762 0.006 0.000 1.365 132 H HN 0.321 nan 8.280 nan 0.000 0.589 133 L N 0.722 121.788 121.223 -0.261 0.000 3.347 133 L HA 0.247 4.585 4.340 -0.004 0.000 0.306 133 L C 0.308 177.125 176.870 -0.088 0.000 1.301 133 L CA -0.518 54.221 54.840 -0.169 0.000 0.985 133 L CB 0.438 42.350 42.059 -0.245 0.000 1.400 133 L HN 0.139 nan 8.230 nan 0.000 0.601 134 R N 1.825 122.292 120.500 -0.054 0.000 2.489 134 R HA 0.467 4.805 4.340 -0.004 0.000 0.287 134 R C -0.247 176.043 176.300 -0.018 0.000 1.053 134 R CA 0.252 56.336 56.100 -0.026 0.000 1.036 134 R CB 0.756 31.049 30.300 -0.011 0.000 0.966 134 R HN 0.197 nan 8.270 nan 0.000 0.432 135 A N 4.203 127.016 122.820 -0.012 0.000 2.319 135 A HA 0.511 4.828 4.320 -0.004 0.000 0.310 135 A C -0.719 176.835 177.584 -0.049 0.000 1.152 135 A CA -0.664 51.363 52.037 -0.017 0.000 0.783 135 A CB 1.327 20.328 19.000 0.001 0.000 1.184 135 A HN 0.744 nan 8.150 nan 0.000 0.474 136 V N 2.374 122.241 119.914 -0.078 0.000 3.478 136 V HA -0.152 3.966 4.120 -0.004 0.000 0.490 136 V C -2.230 173.758 176.094 -0.176 0.000 0.682 136 V CA 0.238 62.443 62.300 -0.159 0.000 2.029 136 V CB -1.200 30.461 31.823 -0.271 0.000 2.466 136 V HN 0.982 nan 8.190 nan 0.000 0.504 137 P HA 0.363 nan 4.420 nan 0.000 0.277 137 P C 1.145 178.378 177.300 -0.111 0.000 1.271 137 P CA 0.002 63.049 63.100 -0.088 0.000 0.795 137 P CB 0.508 32.173 31.700 -0.059 0.000 1.101 138 T N -0.908 113.620 114.554 -0.043 0.000 2.833 138 T HA -0.165 4.182 4.350 -0.004 0.000 0.269 138 T C 1.512 176.135 174.700 -0.128 0.000 1.054 138 T CA 1.662 63.741 62.100 -0.034 0.000 1.135 138 T CB -0.630 68.274 68.868 0.060 0.000 0.869 138 T HN 0.651 nan 8.240 nan 0.000 0.466 139 E N 1.852 122.000 120.200 -0.086 0.000 2.086 139 E HA -0.303 4.045 4.350 -0.004 0.000 0.200 139 E C 2.124 178.666 176.600 -0.097 0.000 1.012 139 E CA 1.683 58.036 56.400 -0.078 0.000 0.812 139 E CB -0.359 29.313 29.700 -0.047 0.000 0.743 139 E HN 0.600 nan 8.360 nan 0.000 0.453 140 E N 0.521 120.655 120.200 -0.111 0.000 2.112 140 E HA -0.092 4.255 4.350 -0.004 0.000 0.190 140 E C 2.073 178.661 176.600 -0.020 0.000 0.979 140 E CA 1.025 57.390 56.400 -0.059 0.000 0.814 140 E CB 0.128 29.782 29.700 -0.076 0.000 0.762 140 E HN 0.237 nan 8.360 nan 0.000 0.460 141 S N 0.774 116.365 115.700 -0.183 0.000 2.382 141 S HA -0.160 4.307 4.470 -0.004 0.000 0.228 141 S C 1.803 176.159 174.600 -0.407 0.000 1.027 141 S CA 1.299 59.389 58.200 -0.183 0.000 0.991 141 S CB -0.131 62.886 63.200 -0.304 0.000 0.823 141 S HN 0.108 nan 8.310 nan 0.000 0.469 142 K N 1.407 121.477 120.400 -0.550 0.000 2.031 142 K HA -0.016 4.302 4.320 -0.004 0.000 0.205 142 K C 2.121 178.653 176.600 -0.114 0.000 1.049 142 K CA 1.666 57.705 56.287 -0.414 0.000 0.939 142 K CB -0.779 31.559 32.500 -0.271 0.000 0.717 142 K HN 0.263 nan 8.250 nan 0.000 0.438 143 T N 0.629 115.156 114.554 -0.045 0.000 2.720 143 T HA -0.144 4.204 4.350 -0.004 0.000 0.268 143 T C 1.476 176.233 174.700 0.095 0.000 1.037 143 T CA 1.404 63.520 62.100 0.027 0.000 1.144 143 T CB -0.488 68.403 68.868 0.037 0.000 0.864 143 T HN 0.188 nan 8.240 nan 0.000 0.444 144 F N 2.241 122.171 119.950 -0.034 0.000 2.126 144 F HA -0.037 4.487 4.527 -0.004 0.000 0.299 144 F C 2.453 178.250 175.800 -0.005 0.000 1.096 144 F CA 0.785 58.776 58.000 -0.015 0.000 1.255 144 F CB -0.789 38.224 39.000 0.021 0.000 0.997 144 F HN 0.157 nan 8.300 nan 0.000 0.479 145 A N -0.386 122.446 122.820 0.020 0.000 1.897 145 A HA -0.125 4.193 4.320 -0.004 0.000 0.215 145 A C 2.141 179.703 177.584 -0.036 0.000 1.181 145 A CA 1.138 53.163 52.037 -0.020 0.000 0.620 145 A CB -0.621 18.463 19.000 0.140 0.000 0.821 145 A HN 0.412 nan 8.150 nan 0.000 0.443 146 Q N -0.277 119.517 119.800 -0.011 0.000 2.096 146 Q HA -0.226 4.111 4.340 -0.004 0.000 0.204 146 Q C 1.947 177.930 176.000 -0.029 0.000 0.982 146 Q CA 1.931 57.730 55.803 -0.006 0.000 0.850 146 Q CB -0.395 28.345 28.738 0.003 0.000 0.901 146 Q HN 0.888 nan 8.270 nan 0.000 0.422 147 E N 0.537 120.710 120.200 -0.046 0.000 2.072 147 E HA -0.098 4.250 4.350 -0.004 0.000 0.190 147 E C 1.007 177.554 176.600 -0.088 0.000 0.982 147 E CA 0.462 56.829 56.400 -0.055 0.000 0.803 147 E CB 0.162 29.836 29.700 -0.043 0.000 0.755 147 E HN 0.248 nan 8.360 nan 0.000 0.453 148 N N 1.011 119.619 118.700 -0.152 0.000 2.485 148 N HA -0.061 4.676 4.740 -0.004 0.000 0.199 148 N C -0.177 175.263 175.510 -0.118 0.000 1.236 148 N CA 0.505 53.446 53.050 -0.180 0.000 0.852 148 N CB 0.351 38.633 38.487 -0.342 0.000 1.018 148 N HN 0.278 nan 8.380 nan 0.000 0.457 149 Q N -1.192 118.562 119.800 -0.076 0.000 2.284 149 Q HA -0.208 4.129 4.340 -0.004 0.000 0.205 149 Q C -0.083 175.895 176.000 -0.037 0.000 0.682 149 Q CA 0.805 56.579 55.803 -0.048 0.000 1.401 149 Q CB -1.635 27.075 28.738 -0.047 0.000 1.643 149 Q HN 0.540 nan 8.270 nan 0.000 0.717 150 L N -1.834 119.364 121.223 -0.041 0.000 2.325 150 L HA 0.711 5.049 4.340 -0.004 0.000 0.278 150 L C -0.043 176.846 176.870 0.030 0.000 1.023 150 L CA -1.225 53.607 54.840 -0.014 0.000 0.811 150 L CB 0.828 42.873 42.059 -0.022 0.000 1.249 150 L HN -0.072 nan 8.230 nan 0.000 0.431 151 L N 2.754 124.000 121.223 0.039 0.000 2.464 151 L HA 0.415 4.753 4.340 -0.004 0.000 0.264 151 L C -0.571 176.392 176.870 0.156 0.000 1.199 151 L CA 0.540 55.426 54.840 0.077 0.000 0.818 151 L CB 0.934 43.011 42.059 0.030 0.000 1.102 151 L HN 0.690 nan 8.230 nan 0.000 0.473 152 F N 1.356 121.319 119.950 0.023 0.000 2.546 152 F HA 0.704 5.229 4.527 -0.004 0.000 0.320 152 F C -0.811 175.005 175.800 0.026 0.000 1.076 152 F CA -0.257 57.774 58.000 0.051 0.000 0.928 152 F CB 2.018 41.073 39.000 0.092 0.000 1.189 152 F HN 0.412 nan 8.300 nan 0.000 0.465 153 T N 3.830 117.722 114.554 -1.102 0.000 3.548 153 T HA 0.123 4.471 4.350 -0.004 0.000 0.329 153 T C -1.234 172.859 174.700 -1.011 0.000 0.960 153 T CA -0.658 60.912 62.100 -0.884 0.000 1.041 153 T CB 1.070 69.700 68.868 -0.397 0.000 1.065 153 T HN 0.690 nan 8.240 nan 0.000 0.459 154 E N 2.951 122.610 120.200 -0.902 0.000 2.265 154 E HA 0.402 4.749 4.350 -0.004 0.000 0.272 154 E C 0.454 176.910 176.600 -0.239 0.000 1.067 154 E CA -0.175 55.983 56.400 -0.403 0.000 0.900 154 E CB 0.475 30.152 29.700 -0.038 0.000 1.017 154 E HN 0.697 nan 8.360 nan 0.000 0.431 155 T N 0.707 115.133 114.554 -0.214 0.000 2.927 155 T HA 0.619 4.966 4.350 -0.004 0.000 0.286 155 T C -0.348 174.298 174.700 -0.090 0.000 1.040 155 T CA -0.974 61.044 62.100 -0.138 0.000 1.010 155 T CB 1.754 70.541 68.868 -0.135 0.000 1.177 155 T HN 0.239 nan 8.240 nan 0.000 0.546 156 S N -0.877 114.792 115.700 -0.052 0.000 2.614 156 S HA 0.591 5.058 4.470 -0.004 0.000 0.275 156 S C 0.645 175.235 174.600 -0.016 0.000 1.161 156 S CA -0.255 57.923 58.200 -0.037 0.000 0.969 156 S CB 1.054 64.224 63.200 -0.049 0.000 1.059 156 S HN 1.196 nan 8.310 nan 0.000 0.482 157 A N 4.514 127.354 122.820 0.034 0.000 2.208 157 A HA 0.342 4.659 4.320 -0.004 0.000 0.209 157 A C 0.733 178.204 177.584 -0.188 0.000 1.161 157 A CA 0.214 52.312 52.037 0.101 0.000 0.782 157 A CB -0.314 18.888 19.000 0.338 0.000 0.816 157 A HN 0.763 nan 8.150 nan 0.000 0.477 161 E N 2.746 122.927 120.200 -0.030 0.000 2.603 161 E HA 0.113 4.461 4.350 -0.004 0.000 0.242 161 E C -0.330 176.264 176.600 -0.010 0.000 1.083 161 E CA 0.157 56.546 56.400 -0.018 0.000 0.950 161 E CB -0.198 29.497 29.700 -0.009 0.000 0.952 161 E HN 0.438 nan 8.360 nan 0.000 0.498 162 N N 2.659 121.344 118.700 -0.025 0.000 2.279 162 N HA 0.007 4.745 4.740 -0.004 0.000 0.226 162 N C 0.945 176.448 175.510 -0.012 0.000 1.126 162 N CA -0.160 52.870 53.050 -0.034 0.000 0.846 162 N CB 0.671 39.105 38.487 -0.088 0.000 1.050 162 N HN 0.183 nan 8.380 nan 0.000 0.502 163 V N 1.013 120.957 119.914 0.049 0.000 2.220 163 V HA -0.249 3.869 4.120 -0.004 0.000 0.246 163 V C 1.543 177.770 176.094 0.222 0.000 1.049 163 V CA 1.859 64.247 62.300 0.146 0.000 1.003 163 V CB -0.366 31.579 31.823 0.203 0.000 0.634 163 V HN 0.185 nan 8.190 nan 0.000 0.444 164 D N -0.464 120.081 120.400 0.240 0.000 2.144 164 D HA -0.158 4.480 4.640 -0.004 0.000 0.199 164 D C 2.155 178.562 176.300 0.177 0.000 0.984 164 D CA 1.289 55.485 54.000 0.326 0.000 0.834 164 D CB -0.225 40.740 40.800 0.275 0.000 0.955 164 D HN 0.427 nan 8.370 nan 0.000 0.465 165 K N 0.464 120.916 120.400 0.087 0.000 2.026 165 K HA -0.119 4.198 4.320 -0.004 0.000 0.208 165 K C 1.999 178.585 176.600 -0.024 0.000 1.048 165 K CA 1.312 57.617 56.287 0.031 0.000 0.929 165 K CB -0.088 32.414 32.500 0.003 0.000 0.713 165 K HN 0.073 nan 8.250 nan 0.000 0.439 166 A N 0.698 123.468 122.820 -0.084 0.000 1.858 166 A HA -0.140 4.178 4.320 -0.004 0.000 0.216 166 A C 2.011 179.432 177.584 -0.272 0.000 1.190 166 A CA 1.521 53.433 52.037 -0.208 0.000 0.617 166 A CB -0.996 17.818 19.000 -0.310 0.000 0.827 166 A HN 0.374 nan 8.150 nan 0.000 0.443 167 F N 0.072 119.808 119.950 -0.358 0.000 2.095 167 F HA -0.121 4.404 4.527 -0.004 0.000 0.298 167 F C 3.138 178.757 175.800 -0.301 0.000 1.104 167 F CA 2.108 59.784 58.000 -0.541 0.000 1.232 167 F CB -0.703 37.404 39.000 -1.488 0.000 0.987 167 F HN 0.407 nan 8.300 nan 0.000 0.475 168 E N 0.652 120.858 120.200 0.010 0.000 2.077 168 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 168 E C 1.972 178.608 176.600 0.060 0.000 0.989 168 E CA 1.722 58.182 56.400 0.099 0.000 0.800 168 E CB -1.537 28.248 29.700 0.142 0.000 0.746 168 E HN 0.527 nan 8.360 nan 0.000 0.452 169 E N 0.139 120.348 120.200 0.015 0.000 2.097 169 E HA -0.057 4.291 4.350 -0.004 0.000 0.196 169 E C 2.171 178.773 176.600 0.003 0.000 1.000 169 E CA 1.529 57.932 56.400 0.005 0.000 0.804 169 E CB -0.866 28.820 29.700 -0.023 0.000 0.740 169 E HN 0.534 nan 8.360 nan 0.000 0.454 170 L N -0.156 121.050 121.223 -0.029 0.000 2.046 170 L HA -0.100 4.237 4.340 -0.004 0.000 0.208 170 L C 2.436 179.321 176.870 0.026 0.000 1.077 170 L CA 1.468 56.291 54.840 -0.029 0.000 0.747 170 L CB -0.076 41.934 42.059 -0.082 0.000 0.896 170 L HN 0.353 nan 8.230 nan 0.000 0.432 171 I N -0.215 120.412 120.570 0.095 0.000 2.252 171 I HA -0.248 3.920 4.170 -0.004 0.000 0.245 171 I C 2.179 178.432 176.117 0.227 0.000 1.102 171 I CA 1.115 62.542 61.300 0.212 0.000 1.385 171 I CB -1.772 36.391 38.000 0.271 0.000 1.064 171 I HN 0.337 nan 8.210 nan 0.000 0.414 172 N N 0.985 119.778 118.700 0.155 0.000 2.060 172 N HA -0.175 4.563 4.740 -0.004 0.000 0.195 172 N C 1.809 177.421 175.510 0.169 0.000 1.028 172 N CA 2.242 55.386 53.050 0.156 0.000 0.861 172 N CB -0.704 37.841 38.487 0.097 0.000 1.029 172 N HN 0.357 nan 8.380 nan 0.000 0.428 173 T N 0.731 115.336 114.554 0.084 0.000 2.788 173 T HA 0.002 4.350 4.350 -0.004 0.000 0.268 173 T C 1.999 176.688 174.700 -0.018 0.000 1.044 173 T CA 0.810 62.930 62.100 0.033 0.000 1.139 173 T CB -0.266 68.600 68.868 -0.004 0.000 0.867 173 T HN 0.211 nan 8.240 nan 0.000 0.454 174 I N 0.068 120.581 120.570 -0.095 0.000 2.394 174 I HA -0.131 4.037 4.170 -0.004 0.000 0.251 174 I C 2.247 178.208 176.117 -0.260 0.000 1.136 174 I CA 1.109 62.195 61.300 -0.357 0.000 1.425 174 I CB -0.449 37.051 38.000 -0.833 0.000 1.079 174 I HN 0.170 nan 8.210 nan 0.000 0.425 175 Y N 2.320 122.609 120.300 -0.017 0.000 2.403 175 Y HA -0.244 4.304 4.550 -0.003 0.000 0.291 175 Y C 2.448 178.416 175.900 0.113 0.000 1.143 175 Y CA 1.327 59.566 58.100 0.233 0.000 1.257 175 Y CB -0.158 38.463 38.460 0.269 0.000 0.984 175 Y HN 0.257 nan 8.280 nan 0.000 0.550 176 Q N -0.118 119.654 119.800 -0.046 0.000 2.311 176 Q HA -0.093 4.245 4.340 -0.004 0.000 0.203 176 Q C 1.807 177.731 176.000 -0.127 0.000 0.954 176 Q CA 0.695 56.426 55.803 -0.120 0.000 0.885 176 Q CB -0.197 28.523 28.738 -0.029 0.000 0.963 176 Q HN 0.403 nan 8.270 nan 0.000 0.471 177 K N 0.775 121.106 120.400 -0.114 0.000 2.147 177 K HA 0.002 4.320 4.320 -0.004 0.000 0.205 177 K C 1.193 177.748 176.600 -0.075 0.000 1.049 177 K CA 0.526 56.756 56.287 -0.095 0.000 0.936 177 K CB 0.066 32.496 32.500 -0.117 0.000 0.722 177 K HN 0.076 nan 8.250 nan 0.000 0.446 204 T N -0.236 114.324 114.554 0.010 0.000 2.813 204 T HA 0.601 4.948 4.350 -0.004 0.000 0.297 204 T C 0.375 175.082 174.700 0.011 0.000 1.036 204 T CA -0.564 61.542 62.100 0.010 0.000 1.044 204 T CB 1.662 70.536 68.868 0.011 0.000 0.993 204 T HN 0.432 nan 8.240 nan 0.000 0.535 205 I N 0.578 121.155 120.570 0.012 0.000 2.530 205 I HA 0.422 4.590 4.170 -0.004 0.000 0.297 205 I C -0.228 175.899 176.117 0.016 0.000 1.011 205 I CA -0.760 60.548 61.300 0.013 0.000 1.107 205 I CB 2.087 40.094 38.000 0.011 0.000 1.285 205 I HN 0.785 nan 8.210 nan 0.000 0.436 206 S N 6.582 122.293 115.700 0.017 0.000 2.586 206 S HA 0.527 4.995 4.470 -0.004 0.000 0.274 206 S C -0.106 174.505 174.600 0.019 0.000 1.281 206 S CA -0.644 57.569 58.200 0.021 0.000 1.035 206 S CB 1.049 64.263 63.200 0.022 0.000 0.962 206 S HN 0.372 nan 8.310 nan 0.000 0.512 207 L N 0.000 121.236 121.223 0.022 0.000 2.949 207 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 207 L CA 0.000 54.852 54.840 0.020 0.000 0.813 207 L CB 0.000 42.072 42.059 0.021 0.000 0.961 207 L HN 0.000 nan 8.230 nan 0.000 0.502