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 2lig_1_A DATA FIRST_RESID 25 DATA SEQUENCE MGGLLFSSLQ HCQQGFVISN ELRQQQSELT STWDLMLQTR INLSRSAARM DATA SEQUENCE MMDASNQQSS AKTDLLQNAK TTLAQAAAHY ANFKNMTPLP AMAEASANVD DATA SEQUENCE EKYQRYQAAL AELIQFLDNG NMDAYFAQPT QGMQNALGEA LGNYARVSEN DATA SEQUENCE LYRQTFD 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.314 176.300 0.023 0.000 1.140 25 M CA 0.000 55.315 55.300 0.024 0.000 0.988 25 M CB 0.000 32.614 32.600 0.023 0.000 1.302 26 G N 2.032 110.849 108.800 0.028 0.000 5.515 26 G HA2 0.513 4.470 3.960 -0.004 0.000 0.198 26 G HA3 0.513 4.470 3.960 -0.004 0.000 0.198 26 G C -0.449 174.474 174.900 0.038 0.000 0.858 26 G CA 0.227 45.343 45.100 0.026 0.000 0.634 26 G HN 1.121 nan 8.290 nan 0.000 0.290 27 G N -0.628 108.203 108.800 0.050 0.000 2.563 27 G HA2 0.622 4.580 3.960 -0.004 0.000 0.302 27 G HA3 0.622 4.580 3.960 -0.004 0.000 0.302 27 G C -0.068 174.869 174.900 0.061 0.000 1.301 27 G CA -0.514 44.635 45.100 0.081 0.000 0.965 27 G HN 0.384 nan 8.290 nan 0.000 0.480 28 L N 0.381 121.635 121.223 0.052 0.000 2.860 28 L HA 0.301 4.639 4.340 -0.004 0.000 0.251 28 L C 0.833 177.648 176.870 -0.091 0.000 1.041 28 L CA 0.184 55.017 54.840 -0.013 0.000 0.985 28 L CB 0.298 42.347 42.059 -0.017 0.000 1.656 28 L HN 0.395 nan 8.230 nan 0.000 0.526 29 L N 0.112 121.180 121.223 -0.259 0.000 2.640 29 L HA 0.302 4.639 4.340 -0.004 0.000 0.230 29 L C -0.500 175.955 176.870 -0.692 0.000 1.123 29 L CA 0.573 55.086 54.840 -0.545 0.000 0.900 29 L CB -0.391 41.111 42.059 -0.929 0.000 1.146 29 L HN -0.022 nan 8.230 nan 0.000 0.484 30 F N -0.967 119.058 119.950 0.126 0.000 2.556 30 F HA 0.277 4.801 4.527 -0.004 0.000 0.314 30 F C 1.508 177.477 175.800 0.283 0.000 1.106 30 F CA -0.838 57.324 58.000 0.270 0.000 0.911 30 F CB 1.503 40.537 39.000 0.056 0.000 1.190 30 F HN -0.158 nan 8.300 nan 0.000 0.448 31 S N -0.312 115.676 115.700 0.480 0.000 2.515 31 S HA 0.137 4.605 4.470 -0.004 0.000 0.231 31 S C 0.413 175.123 174.600 0.183 0.000 0.987 31 S CA 0.613 58.930 58.200 0.195 0.000 0.936 31 S CB -0.535 62.656 63.200 -0.015 0.000 0.766 31 S HN 0.743 nan 8.310 nan 0.000 0.528 32 S N -0.813 115.032 115.700 0.242 0.000 2.615 32 S HA 0.486 4.953 4.470 -0.004 0.000 0.268 32 S C 0.039 174.713 174.600 0.124 0.000 1.146 32 S CA -0.613 57.673 58.200 0.144 0.000 0.818 32 S CB 0.608 63.868 63.200 0.099 0.000 1.111 32 S HN 0.090 nan 8.310 nan 0.000 0.465 33 L N 1.537 122.795 121.223 0.059 0.000 2.042 33 L HA 0.003 4.340 4.340 -0.004 0.000 0.210 33 L C 2.602 179.472 176.870 -0.000 0.000 1.076 33 L CA 2.126 56.969 54.840 0.004 0.000 0.749 33 L CB -1.422 40.633 42.059 -0.006 0.000 0.893 33 L HN 0.899 nan 8.230 nan 0.000 0.432 34 Q N -1.428 118.397 119.800 0.041 0.000 2.045 34 Q HA -0.313 4.024 4.340 -0.004 0.000 0.206 34 Q C 2.282 178.336 176.000 0.089 0.000 0.991 34 Q CA 2.101 57.936 55.803 0.053 0.000 0.851 34 Q CB -0.390 28.383 28.738 0.059 0.000 0.911 34 Q HN 0.638 nan 8.270 nan 0.000 0.418 35 H N -0.378 118.697 119.070 0.009 0.000 2.387 35 H HA -0.158 4.395 4.556 -0.004 0.000 0.299 35 H C 2.114 177.414 175.328 -0.046 0.000 1.099 35 H CA 1.562 57.631 56.048 0.035 0.000 1.315 35 H CB -0.616 29.213 29.762 0.111 0.000 1.380 35 H HN 0.409 nan 8.280 nan 0.000 0.513 36 C N -0.020 119.110 119.300 -0.284 0.000 2.489 36 C HA -0.058 4.400 4.460 -0.004 0.000 0.279 36 C C 2.762 177.456 174.990 -0.493 0.000 1.266 36 C CA 1.450 59.955 59.018 -0.855 0.000 1.707 36 C CB -1.034 26.227 27.740 -0.799 0.000 2.059 36 C HN 0.760 nan 8.230 nan 0.000 0.481 37 Q N 0.056 119.734 119.800 -0.204 0.000 2.124 37 Q HA -0.257 4.080 4.340 -0.004 0.000 0.202 37 Q C 2.326 178.347 176.000 0.035 0.000 0.977 37 Q CA 1.958 57.736 55.803 -0.042 0.000 0.850 37 Q CB -0.354 28.376 28.738 -0.014 0.000 0.901 37 Q HN 0.846 nan 8.270 nan 0.000 0.429 38 Q N -0.620 119.173 119.800 -0.012 0.000 2.045 38 Q HA -0.206 4.131 4.340 -0.004 0.000 0.206 38 Q C 1.897 177.884 176.000 -0.021 0.000 0.991 38 Q CA 1.980 57.787 55.803 0.008 0.000 0.851 38 Q CB -0.525 28.243 28.738 0.051 0.000 0.911 38 Q HN 0.519 nan 8.270 nan 0.000 0.418 39 G N 0.083 108.836 108.800 -0.078 0.000 2.418 39 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.217 39 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.217 39 G C 1.156 176.036 174.900 -0.033 0.000 1.158 39 G CA 0.700 45.770 45.100 -0.049 0.000 0.771 39 G HN 0.489 nan 8.290 nan 0.000 0.545 40 F N 1.743 121.617 119.950 -0.127 0.000 2.043 40 F HA -0.169 4.355 4.527 -0.004 0.000 0.297 40 F C 2.693 178.483 175.800 -0.017 0.000 1.121 40 F CA 1.779 59.738 58.000 -0.068 0.000 1.199 40 F CB -0.696 38.238 39.000 -0.109 0.000 0.968 40 F HN 0.012 nan 8.300 nan 0.000 0.478 41 V N 1.104 120.774 119.914 -0.407 0.000 2.324 41 V HA -0.341 3.776 4.120 -0.004 0.000 0.250 41 V C 2.573 178.492 176.094 -0.291 0.000 1.060 41 V CA 2.265 64.334 62.300 -0.386 0.000 1.042 41 V CB -0.741 31.030 31.823 -0.087 0.000 0.650 41 V HN 0.446 nan 8.190 nan 0.000 0.450 42 I N -0.260 120.211 120.570 -0.165 0.000 2.202 42 I HA -0.189 3.978 4.170 -0.004 0.000 0.242 42 I C 2.515 178.586 176.117 -0.077 0.000 1.091 42 I CA 1.622 62.870 61.300 -0.087 0.000 1.368 42 I CB -0.316 37.666 38.000 -0.030 0.000 1.058 42 I HN 0.260 nan 8.210 nan 0.000 0.410 43 S N 0.526 116.181 115.700 -0.074 0.000 2.406 43 S HA -0.153 4.314 4.470 -0.004 0.000 0.228 43 S C 1.722 176.288 174.600 -0.057 0.000 1.020 43 S CA 1.386 59.615 58.200 0.049 0.000 0.965 43 S CB -0.402 62.909 63.200 0.185 0.000 0.798 43 S HN 0.442 nan 8.310 nan 0.000 0.488 44 N N 1.576 120.095 118.700 -0.301 0.000 2.244 44 N HA -0.139 4.599 4.740 -0.004 0.000 0.183 44 N C 1.584 177.016 175.510 -0.131 0.000 1.016 44 N CA 1.315 54.202 53.050 -0.271 0.000 0.866 44 N CB -0.146 37.945 38.487 -0.660 0.000 0.980 44 N HN 0.287 nan 8.380 nan 0.000 0.430 45 E N 0.309 120.433 120.200 -0.126 0.000 2.072 45 E HA -0.036 4.311 4.350 -0.004 0.000 0.190 45 E C 1.897 178.505 176.600 0.012 0.000 0.982 45 E CA 1.009 57.379 56.400 -0.050 0.000 0.803 45 E CB -0.401 29.266 29.700 -0.055 0.000 0.755 45 E HN 0.454 nan 8.360 nan 0.000 0.453 46 L N 0.266 121.501 121.223 0.020 0.000 2.042 46 L HA -0.149 4.188 4.340 -0.004 0.000 0.210 46 L C 2.857 179.775 176.870 0.080 0.000 1.076 46 L CA 1.708 56.588 54.840 0.068 0.000 0.749 46 L CB -0.502 41.594 42.059 0.062 0.000 0.893 46 L HN 0.163 nan 8.230 nan 0.000 0.432 47 R N -0.129 120.397 120.500 0.044 0.000 2.091 47 R HA -0.190 4.147 4.340 -0.004 0.000 0.238 47 R C 2.399 178.729 176.300 0.049 0.000 1.136 47 R CA 1.437 57.558 56.100 0.036 0.000 0.959 47 R CB -0.028 30.288 30.300 0.026 0.000 0.856 47 R HN 0.413 nan 8.270 nan 0.000 0.437 48 Q N 0.377 120.205 119.800 0.047 0.000 2.046 48 Q HA -0.198 4.140 4.340 -0.004 0.000 0.200 48 Q C 2.063 178.119 176.000 0.093 0.000 0.975 48 Q CA 1.550 57.388 55.803 0.057 0.000 0.836 48 Q CB -0.327 28.437 28.738 0.043 0.000 0.896 48 Q HN 0.577 nan 8.270 nan 0.000 0.428 49 Q N 0.361 120.246 119.800 0.141 0.000 2.123 49 Q HA -0.171 4.166 4.340 -0.004 0.000 0.199 49 Q C 2.129 178.251 176.000 0.205 0.000 0.966 49 Q CA 1.134 57.094 55.803 0.262 0.000 0.845 49 Q CB 0.020 28.970 28.738 0.353 0.000 0.907 49 Q HN 0.253 nan 8.270 nan 0.000 0.439 50 Q N 0.331 120.233 119.800 0.169 0.000 2.124 50 Q HA -0.129 4.209 4.340 -0.004 0.000 0.202 50 Q C 2.020 178.013 176.000 -0.011 0.000 0.977 50 Q CA 1.622 57.469 55.803 0.075 0.000 0.850 50 Q CB -0.356 28.445 28.738 0.104 0.000 0.901 50 Q HN 0.190 nan 8.270 nan 0.000 0.429 51 S N -0.398 115.311 115.700 0.015 0.000 2.359 51 S HA -0.179 4.288 4.470 -0.004 0.000 0.224 51 S C 1.609 176.185 174.600 -0.039 0.000 1.035 51 S CA 1.395 59.591 58.200 -0.008 0.000 1.018 51 S CB -0.255 62.955 63.200 0.017 0.000 0.876 51 S HN 0.444 nan 8.310 nan 0.000 0.448 52 E N 1.035 121.239 120.200 0.007 0.000 2.110 52 E HA -0.059 4.289 4.350 -0.004 0.000 0.193 52 E C 2.133 178.689 176.600 -0.073 0.000 0.988 52 E CA 0.784 57.193 56.400 0.016 0.000 0.804 52 E CB -0.473 29.302 29.700 0.125 0.000 0.745 52 E HN 0.537 nan 8.360 nan 0.000 0.458 53 L N 0.613 121.714 121.223 -0.205 0.000 2.156 53 L HA -0.105 4.232 4.340 -0.004 0.000 0.208 53 L C 2.431 179.221 176.870 -0.134 0.000 1.095 53 L CA 1.031 55.698 54.840 -0.289 0.000 0.770 53 L CB -0.460 41.250 42.059 -0.581 0.000 0.914 53 L HN 0.095 nan 8.230 nan 0.000 0.439 54 T N -0.961 113.538 114.554 -0.092 0.000 2.746 54 T HA -0.152 4.195 4.350 -0.004 0.000 0.267 54 T C 2.152 176.859 174.700 0.012 0.000 1.039 54 T CA 1.680 63.773 62.100 -0.011 0.000 1.142 54 T CB -0.031 68.820 68.868 -0.027 0.000 0.866 54 T HN 0.268 nan 8.240 nan 0.000 0.444 55 S N 1.014 116.648 115.700 -0.109 0.000 2.368 55 S HA -0.113 4.355 4.470 -0.004 0.000 0.225 55 S C 2.375 176.924 174.600 -0.084 0.000 1.030 55 S CA 1.380 59.442 58.200 -0.230 0.000 0.999 55 S CB -0.654 62.092 63.200 -0.756 0.000 0.844 55 S HN 0.541 nan 8.310 nan 0.000 0.459 56 T N 1.504 116.074 114.554 0.026 0.000 2.635 56 T HA -0.187 4.161 4.350 -0.004 0.000 0.267 56 T C 1.345 176.173 174.700 0.213 0.000 1.040 56 T CA 1.339 63.541 62.100 0.169 0.000 1.156 56 T CB -0.434 68.545 68.868 0.185 0.000 0.863 56 T HN 0.618 nan 8.240 nan 0.000 0.430 57 W N 2.166 123.477 121.300 0.017 0.000 2.333 57 W HA -0.211 4.446 4.660 -0.005 0.000 0.316 57 W C 2.147 178.689 176.519 0.039 0.000 1.215 57 W CA 1.821 59.192 57.345 0.042 0.000 1.278 57 W CB -0.470 28.992 29.460 0.003 0.000 1.154 57 W HN 0.291 nan 8.180 nan 0.000 0.486 58 D N 0.901 121.341 120.400 0.067 0.000 2.103 58 D HA -0.239 4.398 4.640 -0.004 0.000 0.190 58 D C 2.029 178.284 176.300 -0.074 0.000 0.997 58 D CA 1.959 55.934 54.000 -0.041 0.000 0.833 58 D CB -0.645 40.164 40.800 0.015 0.000 0.961 58 D HN -0.002 nan 8.370 nan 0.000 0.447 59 L N 0.080 121.294 121.223 -0.015 0.000 2.275 59 L HA 0.055 4.393 4.340 -0.004 0.000 0.215 59 L C 2.463 179.302 176.870 -0.052 0.000 1.119 59 L CA 1.030 55.866 54.840 -0.007 0.000 0.790 59 L CB -0.866 41.230 42.059 0.062 0.000 0.919 59 L HN 0.276 nan 8.230 nan 0.000 0.443 60 M N -2.013 117.541 119.600 -0.077 0.000 2.200 60 M HA -0.171 4.307 4.480 -0.004 0.000 0.265 60 M C 1.967 178.143 176.300 -0.207 0.000 1.066 60 M CA 1.190 56.398 55.300 -0.152 0.000 1.127 60 M CB -0.188 32.341 32.600 -0.118 0.000 1.379 60 M HN 0.141 nan 8.290 nan 0.000 0.420 61 L N 0.226 121.278 121.223 -0.285 0.000 2.109 61 L HA -0.150 4.187 4.340 -0.004 0.000 0.207 61 L C 2.393 179.174 176.870 -0.148 0.000 1.086 61 L CA 1.746 56.423 54.840 -0.271 0.000 0.760 61 L CB -0.880 40.927 42.059 -0.421 0.000 0.910 61 L HN 0.311 nan 8.230 nan 0.000 0.437 62 Q N -1.189 118.539 119.800 -0.120 0.000 2.096 62 Q HA -0.221 4.116 4.340 -0.004 0.000 0.204 62 Q C 2.040 178.001 176.000 -0.064 0.000 0.982 62 Q CA 2.205 57.965 55.803 -0.071 0.000 0.850 62 Q CB -0.252 28.457 28.738 -0.048 0.000 0.901 62 Q HN 0.512 nan 8.270 nan 0.000 0.422 63 T N 0.230 114.735 114.554 -0.082 0.000 2.777 63 T HA -0.157 4.191 4.350 -0.004 0.000 0.266 63 T C 1.693 176.354 174.700 -0.066 0.000 1.040 63 T CA 1.275 63.327 62.100 -0.080 0.000 1.141 63 T CB -0.173 68.621 68.868 -0.123 0.000 0.868 63 T HN 0.254 nan 8.240 nan 0.000 0.444 64 R N 0.479 120.937 120.500 -0.070 0.000 2.115 64 R HA 0.039 4.377 4.340 -0.004 0.000 0.230 64 R C 2.321 178.624 176.300 0.006 0.000 1.111 64 R CA 1.003 57.090 56.100 -0.023 0.000 0.976 64 R CB -0.376 29.921 30.300 -0.005 0.000 0.870 64 R HN 0.387 nan 8.270 nan 0.000 0.445 65 I N 1.155 121.716 120.570 -0.014 0.000 2.142 65 I HA -0.316 3.852 4.170 -0.004 0.000 0.240 65 I C 1.680 177.800 176.117 0.005 0.000 1.078 65 I CA 1.264 62.563 61.300 -0.002 0.000 1.343 65 I CB -0.436 37.554 38.000 -0.017 0.000 1.046 65 I HN 0.248 nan 8.210 nan 0.000 0.405 66 N N 0.891 119.584 118.700 -0.011 0.000 2.205 66 N HA -0.149 4.588 4.740 -0.004 0.000 0.186 66 N C 1.912 177.412 175.510 -0.018 0.000 1.015 66 N CA 1.267 54.307 53.050 -0.016 0.000 0.862 66 N CB -0.383 38.088 38.487 -0.026 0.000 0.986 66 N HN 0.358 nan 8.380 nan 0.000 0.429 67 L N -0.154 121.068 121.223 -0.002 0.000 2.141 67 L HA -0.055 4.283 4.340 -0.004 0.000 0.209 67 L C 2.419 179.300 176.870 0.018 0.000 1.094 67 L CA 0.681 55.522 54.840 0.001 0.000 0.763 67 L CB -0.273 41.842 42.059 0.093 0.000 0.908 67 L HN 0.122 nan 8.230 nan 0.000 0.437 68 S N -0.312 115.439 115.700 0.086 0.000 2.371 68 S HA -0.113 4.354 4.470 -0.004 0.000 0.224 68 S C 2.091 176.723 174.600 0.052 0.000 1.029 68 S CA 0.928 59.207 58.200 0.132 0.000 0.978 68 S CB 0.013 63.285 63.200 0.120 0.000 0.833 68 S HN 0.298 nan 8.310 nan 0.000 0.466 69 R N 0.674 121.188 120.500 0.023 0.000 2.091 69 R HA -0.020 4.317 4.340 -0.004 0.000 0.238 69 R C 2.620 178.910 176.300 -0.017 0.000 1.136 69 R CA 1.725 57.830 56.100 0.007 0.000 0.959 69 R CB -0.449 29.851 30.300 -0.000 0.000 0.856 69 R HN 0.322 nan 8.270 nan 0.000 0.437 70 S N 0.691 116.361 115.700 -0.050 0.000 2.348 70 S HA -0.178 4.289 4.470 -0.004 0.000 0.221 70 S C 2.116 176.649 174.600 -0.112 0.000 1.033 70 S CA 1.331 59.480 58.200 -0.086 0.000 1.010 70 S CB -0.302 62.825 63.200 -0.121 0.000 0.891 70 S HN 0.501 nan 8.310 nan 0.000 0.442 71 A N 1.624 124.335 122.820 -0.182 0.000 1.902 71 A HA 0.086 4.404 4.320 -0.004 0.000 0.217 71 A C 2.367 179.956 177.584 0.008 0.000 1.181 71 A CA 1.775 53.690 52.037 -0.203 0.000 0.623 71 A CB -1.124 17.679 19.000 -0.328 0.000 0.818 71 A HN 0.524 nan 8.150 nan 0.000 0.443 72 A N -0.307 122.544 122.820 0.053 0.000 1.902 72 A HA -0.159 4.159 4.320 -0.004 0.000 0.217 72 A C 2.257 179.866 177.584 0.040 0.000 1.181 72 A CA 1.577 53.662 52.037 0.079 0.000 0.623 72 A CB -0.431 18.608 19.000 0.066 0.000 0.818 72 A HN 0.552 nan 8.150 nan 0.000 0.443 73 R N -1.224 119.284 120.500 0.013 0.000 2.075 73 R HA 0.005 4.343 4.340 -0.004 0.000 0.232 73 R C 2.288 178.587 176.300 -0.001 0.000 1.126 73 R CA 1.466 57.567 56.100 0.003 0.000 0.963 73 R CB -0.378 29.917 30.300 -0.009 0.000 0.858 73 R HN 0.533 nan 8.270 nan 0.000 0.435 74 M N 0.028 119.620 119.600 -0.013 0.000 2.089 74 M HA -0.254 4.224 4.480 -0.004 0.000 0.257 74 M C 2.153 178.461 176.300 0.013 0.000 1.071 74 M CA 1.820 57.111 55.300 -0.014 0.000 1.096 74 M CB -0.205 32.368 32.600 -0.046 0.000 1.330 74 M HN 0.181 nan 8.290 nan 0.000 0.403 75 M N -0.866 118.756 119.600 0.037 0.000 2.686 75 M HA -0.009 4.469 4.480 -0.004 0.000 0.246 75 M C 0.250 176.568 176.300 0.030 0.000 1.096 75 M CA 0.439 55.770 55.300 0.053 0.000 1.076 75 M CB -0.206 32.449 32.600 0.091 0.000 1.504 75 M HN 0.269 nan 8.290 nan 0.000 0.524 76 M N 1.888 121.500 119.600 0.020 0.000 2.146 76 M HA 0.009 4.487 4.480 -0.004 0.000 0.352 76 M C 0.536 176.842 176.300 0.009 0.000 1.343 76 M CA -0.130 55.178 55.300 0.013 0.000 1.115 76 M CB 0.571 33.177 32.600 0.010 0.000 1.657 76 M HN 0.156 nan 8.290 nan 0.000 0.471 77 D N 3.227 123.632 120.400 0.008 0.000 2.890 77 D HA -0.104 4.533 4.640 -0.004 0.000 0.232 77 D C 0.993 177.295 176.300 0.003 0.000 1.206 77 D CA 0.213 54.216 54.000 0.005 0.000 1.108 77 D CB -0.155 40.647 40.800 0.003 0.000 1.198 77 D HN 0.691 nan 8.370 nan 0.000 0.439 78 A N 0.187 123.008 122.820 0.003 0.000 1.978 78 A HA -0.092 4.225 4.320 -0.004 0.000 0.220 78 A C 1.403 178.987 177.584 0.001 0.000 1.170 78 A CA 1.301 53.339 52.037 0.001 0.000 0.636 78 A CB 0.047 19.047 19.000 0.001 0.000 0.810 78 A HN 0.503 nan 8.150 nan 0.000 0.448 79 S N -3.007 112.694 115.700 0.001 0.000 4.106 79 S HA -0.150 4.318 4.470 -0.004 0.000 0.267 79 S C 0.529 175.130 174.600 0.001 0.000 1.206 79 S CA 0.046 58.247 58.200 0.001 0.000 2.041 79 S CB -1.044 62.157 63.200 0.000 0.000 1.268 79 S HN 0.857 nan 8.310 nan 0.000 0.247 80 N N 2.025 120.725 118.700 0.001 0.000 2.515 80 N HA -0.026 4.711 4.740 -0.004 0.000 0.191 80 N C 0.844 176.355 175.510 0.001 0.000 1.182 80 N CA 0.917 53.967 53.050 0.001 0.000 0.879 80 N CB -0.186 38.302 38.487 0.001 0.000 0.984 80 N HN 0.423 nan 8.380 nan 0.000 0.453 81 Q N 0.255 120.056 119.800 0.001 0.000 2.291 81 Q HA -0.053 4.285 4.340 -0.004 0.000 0.205 81 Q C 0.309 176.310 176.000 0.001 0.000 0.970 81 Q CA 0.681 56.484 55.803 0.001 0.000 0.876 81 Q CB -0.170 28.568 28.738 0.000 0.000 0.935 81 Q HN 0.542 nan 8.270 nan 0.000 0.455 82 Q N -0.760 119.042 119.800 0.003 0.000 0.361 82 Q HA -0.169 4.168 4.340 -0.004 0.000 0.241 82 Q C -1.232 174.771 176.000 0.006 0.000 1.096 82 Q CA 1.034 56.841 55.803 0.005 0.000 0.205 82 Q CB -1.348 27.393 28.738 0.005 0.000 5.642 82 Q HN 0.223 nan 8.270 nan 0.000 0.291 83 S N 1.706 117.412 115.700 0.010 0.000 3.065 83 S HA 0.431 4.899 4.470 -0.004 0.000 0.311 83 S C -0.495 174.102 174.600 -0.006 0.000 1.204 83 S CA 0.494 58.700 58.200 0.009 0.000 1.040 83 S CB -0.103 63.113 63.200 0.026 0.000 1.436 83 S HN 0.453 nan 8.310 nan 0.000 0.532 84 S N 1.733 117.427 115.700 -0.010 0.000 2.754 84 S HA 0.259 4.727 4.470 -0.004 0.000 0.145 84 S C -0.306 174.286 174.600 -0.015 0.000 0.915 84 S CA -0.704 57.486 58.200 -0.018 0.000 0.981 84 S CB 0.235 63.427 63.200 -0.014 0.000 1.697 84 S HN 0.745 nan 8.310 nan 0.000 0.543 85 A N 2.068 124.879 122.820 -0.015 0.000 2.290 85 A HA 0.664 4.982 4.320 -0.004 0.000 0.310 85 A C 0.564 178.139 177.584 -0.015 0.000 1.202 85 A CA -0.543 51.487 52.037 -0.011 0.000 0.837 85 A CB 0.296 19.292 19.000 -0.007 0.000 1.139 85 A HN 0.294 nan 8.150 nan 0.000 0.509 86 K N 2.308 122.700 120.400 -0.013 0.000 4.671 86 K HA -0.124 4.193 4.320 -0.004 0.000 0.261 86 K C 0.110 176.699 176.600 -0.018 0.000 0.678 86 K CA 1.204 57.483 56.287 -0.014 0.000 0.567 86 K CB -1.580 30.914 32.500 -0.011 0.000 2.237 86 K HN 0.770 nan 8.250 nan 0.000 0.377 87 T N -0.333 114.207 114.554 -0.025 0.000 3.316 87 T HA 0.120 4.468 4.350 -0.004 0.000 0.341 87 T C 0.645 175.327 174.700 -0.031 0.000 1.397 87 T CA -0.811 61.271 62.100 -0.030 0.000 1.085 87 T CB 0.348 69.189 68.868 -0.044 0.000 1.160 87 T HN 0.213 nan 8.240 nan 0.000 0.694 88 D N 1.501 121.886 120.400 -0.024 0.000 2.378 88 D HA -0.085 4.553 4.640 -0.004 0.000 0.227 88 D C 1.553 177.838 176.300 -0.025 0.000 1.012 88 D CA -0.099 53.887 54.000 -0.023 0.000 0.905 88 D CB -0.074 40.716 40.800 -0.017 0.000 0.895 88 D HN 0.328 nan 8.370 nan 0.000 0.532 89 L N -0.166 121.040 121.223 -0.028 0.000 2.291 89 L HA 0.029 4.366 4.340 -0.004 0.000 0.214 89 L C 2.062 178.908 176.870 -0.040 0.000 1.120 89 L CA 0.599 55.420 54.840 -0.031 0.000 0.799 89 L CB -1.211 40.830 42.059 -0.031 0.000 0.925 89 L HN 0.197 nan 8.230 nan 0.000 0.446 90 L N -0.129 121.065 121.223 -0.048 0.000 2.072 90 L HA -0.151 4.187 4.340 -0.004 0.000 0.205 90 L C 2.598 179.440 176.870 -0.045 0.000 1.079 90 L CA 1.436 56.242 54.840 -0.056 0.000 0.752 90 L CB -0.571 41.450 42.059 -0.064 0.000 0.906 90 L HN 0.211 nan 8.230 nan 0.000 0.436 91 Q N -0.142 119.636 119.800 -0.037 0.000 2.096 91 Q HA -0.215 4.122 4.340 -0.004 0.000 0.204 91 Q C 1.962 177.945 176.000 -0.029 0.000 0.982 91 Q CA 1.901 57.686 55.803 -0.031 0.000 0.850 91 Q CB -0.338 28.385 28.738 -0.025 0.000 0.901 91 Q HN 0.516 nan 8.270 nan 0.000 0.422 92 N N 0.044 118.728 118.700 -0.027 0.000 2.094 92 N HA -0.172 4.566 4.740 -0.004 0.000 0.191 92 N C 1.455 176.947 175.510 -0.029 0.000 1.023 92 N CA 1.697 54.733 53.050 -0.024 0.000 0.857 92 N CB -0.682 37.793 38.487 -0.021 0.000 1.013 92 N HN 0.420 nan 8.380 nan 0.000 0.426 93 A N 1.148 123.946 122.820 -0.038 0.000 1.898 93 A HA -0.114 4.203 4.320 -0.004 0.000 0.216 93 A C 2.133 179.688 177.584 -0.049 0.000 1.181 93 A CA 1.366 53.376 52.037 -0.046 0.000 0.620 93 A CB -0.365 18.604 19.000 -0.051 0.000 0.819 93 A HN 0.256 nan 8.150 nan 0.000 0.442 94 K N -0.628 119.744 120.400 -0.046 0.000 2.063 94 K HA -0.115 4.202 4.320 -0.004 0.000 0.208 94 K C 2.100 178.681 176.600 -0.033 0.000 1.048 94 K CA 1.897 58.157 56.287 -0.044 0.000 0.928 94 K CB -0.432 32.044 32.500 -0.041 0.000 0.713 94 K HN 0.513 nan 8.250 nan 0.000 0.442 95 T N 0.523 115.061 114.554 -0.026 0.000 2.674 95 T HA -0.160 4.188 4.350 -0.004 0.000 0.265 95 T C 2.111 176.805 174.700 -0.010 0.000 1.039 95 T CA 2.037 64.128 62.100 -0.016 0.000 1.150 95 T CB -0.652 68.208 68.868 -0.013 0.000 0.864 95 T HN 0.489 nan 8.240 nan 0.000 0.427 96 T N 1.310 115.856 114.554 -0.014 0.000 2.833 96 T HA 0.071 4.418 4.350 -0.004 0.000 0.269 96 T C 1.979 176.674 174.700 -0.008 0.000 1.054 96 T CA 0.542 62.638 62.100 -0.006 0.000 1.135 96 T CB -0.558 68.298 68.868 -0.019 0.000 0.869 96 T HN 0.179 nan 8.240 nan 0.000 0.466 97 L N 0.643 121.846 121.223 -0.033 0.000 2.056 97 L HA 0.016 4.354 4.340 -0.004 0.000 0.207 97 L C 3.178 180.047 176.870 -0.001 0.000 1.078 97 L CA 1.559 56.374 54.840 -0.041 0.000 0.749 97 L CB -0.891 41.123 42.059 -0.075 0.000 0.901 97 L HN 0.420 nan 8.230 nan 0.000 0.433 98 A N -0.575 122.243 122.820 -0.003 0.000 1.902 98 A HA -0.270 4.047 4.320 -0.004 0.000 0.217 98 A C 2.062 179.660 177.584 0.023 0.000 1.181 98 A CA 1.621 53.663 52.037 0.010 0.000 0.623 98 A CB -0.448 18.549 19.000 -0.004 0.000 0.818 98 A HN 0.557 nan 8.150 nan 0.000 0.443 99 Q N -0.735 119.081 119.800 0.027 0.000 2.119 99 Q HA -0.033 4.305 4.340 -0.004 0.000 0.201 99 Q C 2.369 178.436 176.000 0.111 0.000 0.972 99 Q CA 1.178 57.003 55.803 0.038 0.000 0.847 99 Q CB -0.367 28.407 28.738 0.060 0.000 0.903 99 Q HN 0.682 nan 8.270 nan 0.000 0.433 100 A N 1.125 124.028 122.820 0.139 0.000 1.972 100 A HA -0.079 4.238 4.320 -0.004 0.000 0.219 100 A C 2.261 179.987 177.584 0.236 0.000 1.169 100 A CA 1.481 53.644 52.037 0.210 0.000 0.635 100 A CB -0.586 18.508 19.000 0.156 0.000 0.810 100 A HN 0.382 nan 8.150 nan 0.000 0.446 101 A N -0.232 122.694 122.820 0.177 0.000 1.968 101 A HA 0.270 4.587 4.320 -0.004 0.000 0.217 101 A C 2.448 180.127 177.584 0.158 0.000 1.169 101 A CA 1.661 53.829 52.037 0.217 0.000 0.638 101 A CB -0.857 18.229 19.000 0.144 0.000 0.812 101 A HN 0.948 nan 8.150 nan 0.000 0.446 102 A N -0.272 122.581 122.820 0.054 0.000 1.883 102 A HA -0.212 4.106 4.320 -0.004 0.000 0.217 102 A C 1.937 179.487 177.584 -0.056 0.000 1.186 102 A CA 1.973 53.986 52.037 -0.039 0.000 0.624 102 A CB -0.988 17.926 19.000 -0.143 0.000 0.822 102 A HN 0.693 nan 8.150 nan 0.000 0.444 103 H N -3.342 115.777 119.070 0.081 0.000 2.389 103 H HA -0.109 4.444 4.556 -0.004 0.000 0.299 103 H C 1.933 177.306 175.328 0.074 0.000 1.081 103 H CA 1.863 57.952 56.048 0.068 0.000 1.345 103 H CB -0.234 29.569 29.762 0.068 0.000 1.393 103 H HN 0.615 nan 8.280 nan 0.000 0.520 104 Y N 1.153 121.487 120.300 0.057 0.000 2.165 104 Y HA -0.262 4.286 4.550 -0.004 0.000 0.286 104 Y C 2.574 178.474 175.900 0.000 0.000 1.155 104 Y CA 1.109 59.164 58.100 -0.075 0.000 1.164 104 Y CB -0.654 37.593 38.460 -0.355 0.000 0.978 104 Y HN 0.214 nan 8.280 nan 0.000 0.513 105 A N 0.149 122.984 122.820 0.026 0.000 1.948 105 A HA -0.290 4.028 4.320 -0.004 0.000 0.220 105 A C 2.028 179.552 177.584 -0.100 0.000 1.177 105 A CA 2.214 54.225 52.037 -0.043 0.000 0.636 105 A CB -1.055 17.952 19.000 0.011 0.000 0.815 105 A HN 0.731 nan 8.150 nan 0.000 0.449 106 N N -1.600 117.067 118.700 -0.054 0.000 2.106 106 N HA -0.125 4.612 4.740 -0.004 0.000 0.188 106 N C 1.579 177.040 175.510 -0.082 0.000 1.029 106 N CA 1.385 54.409 53.050 -0.043 0.000 0.848 106 N CB -0.293 38.207 38.487 0.022 0.000 1.007 106 N HN 0.523 nan 8.380 nan 0.000 0.423 107 F N 2.446 122.247 119.950 -0.248 0.000 2.095 107 F HA -0.146 4.379 4.527 -0.004 0.000 0.298 107 F C 2.257 177.846 175.800 -0.352 0.000 1.104 107 F CA 1.479 59.294 58.000 -0.308 0.000 1.232 107 F CB -0.184 38.558 39.000 -0.430 0.000 0.987 107 F HN -0.179 nan 8.300 nan 0.000 0.475 108 K N -0.002 120.040 120.400 -0.598 0.000 2.103 108 K HA -0.257 4.060 4.320 -0.004 0.000 0.207 108 K C 1.899 178.287 176.600 -0.353 0.000 1.048 108 K CA 1.889 57.864 56.287 -0.519 0.000 0.930 108 K CB -0.340 31.935 32.500 -0.375 0.000 0.716 108 K HN 0.292 nan 8.250 nan 0.000 0.444 109 N N -0.235 118.309 118.700 -0.261 0.000 2.331 109 N HA -0.005 4.732 4.740 -0.004 0.000 0.180 109 N C -0.151 175.247 175.510 -0.187 0.000 1.019 109 N CA 0.511 53.456 53.050 -0.175 0.000 0.881 109 N CB 0.132 38.550 38.487 -0.115 0.000 0.972 109 N HN 0.091 nan 8.380 nan 0.000 0.435 110 M N 1.491 120.940 119.600 -0.251 0.000 2.429 110 M HA 0.051 4.529 4.480 -0.004 0.000 0.334 110 M C -0.269 175.862 176.300 -0.280 0.000 1.560 110 M CA 0.147 55.307 55.300 -0.234 0.000 1.291 110 M CB 0.259 32.726 32.600 -0.223 0.000 1.754 110 M HN -0.015 nan 8.290 nan 0.000 0.456 111 T N 5.024 119.469 114.554 -0.182 0.000 2.905 111 T HA 0.079 4.426 4.350 -0.004 0.000 0.299 111 T C -2.115 172.503 174.700 -0.136 0.000 1.024 111 T CA -0.725 61.284 62.100 -0.151 0.000 1.151 111 T CB -0.346 68.466 68.868 -0.093 0.000 0.987 111 T HN 0.389 nan 8.240 nan 0.000 0.535 112 P HA 0.134 nan 4.420 nan 0.000 0.265 112 P C -0.229 177.050 177.300 -0.034 0.000 1.193 112 P CA -0.624 62.443 63.100 -0.055 0.000 0.765 112 P CB 0.325 32.020 31.700 -0.008 0.000 0.823 113 L N 6.904 128.116 121.223 -0.019 0.000 2.483 113 L HA 0.079 4.416 4.340 -0.004 0.000 0.276 113 L C -1.080 175.779 176.870 -0.018 0.000 1.213 113 L CA -1.188 53.640 54.840 -0.021 0.000 0.843 113 L CB -0.648 41.400 42.059 -0.019 0.000 1.107 113 L HN 0.401 nan 8.230 nan 0.000 0.487 114 P HA -0.239 nan 4.420 nan 0.000 0.216 114 P C 1.232 178.523 177.300 -0.014 0.000 1.157 114 P CA 2.153 65.245 63.100 -0.013 0.000 0.880 114 P CB 0.178 31.871 31.700 -0.012 0.000 0.791 115 A N -1.284 121.523 122.820 -0.020 0.000 2.024 115 A HA -0.177 4.141 4.320 -0.004 0.000 0.220 115 A C 1.925 179.486 177.584 -0.038 0.000 1.164 115 A CA 1.672 53.692 52.037 -0.028 0.000 0.643 115 A CB -1.137 17.843 19.000 -0.034 0.000 0.806 115 A HN 0.093 nan 8.150 nan 0.000 0.451 116 M N -0.902 118.675 119.600 -0.039 0.000 2.541 116 M HA 0.167 4.644 4.480 -0.004 0.000 0.252 116 M C 2.267 178.582 176.300 0.025 0.000 1.125 116 M CA 0.798 56.071 55.300 -0.044 0.000 1.091 116 M CB -1.358 31.214 32.600 -0.046 0.000 1.420 116 M HN 0.450 nan 8.290 nan 0.000 0.486 117 A N 1.689 124.521 122.820 0.020 0.000 1.892 117 A HA -0.193 4.125 4.320 -0.004 0.000 0.218 117 A C 2.110 179.731 177.584 0.061 0.000 1.188 117 A CA 2.018 54.076 52.037 0.035 0.000 0.631 117 A CB -0.473 18.537 19.000 0.017 0.000 0.822 117 A HN 0.580 nan 8.150 nan 0.000 0.447 118 E N 0.156 120.385 120.200 0.049 0.000 2.112 118 E HA 0.017 4.364 4.350 -0.004 0.000 0.190 118 E C 2.092 178.747 176.600 0.092 0.000 0.979 118 E CA 1.097 57.533 56.400 0.060 0.000 0.814 118 E CB -0.956 28.765 29.700 0.035 0.000 0.762 118 E HN 0.513 nan 8.360 nan 0.000 0.460 119 A N 1.747 124.624 122.820 0.095 0.000 1.933 119 A HA -0.131 4.186 4.320 -0.004 0.000 0.218 119 A C 2.458 180.224 177.584 0.303 0.000 1.175 119 A CA 1.883 54.010 52.037 0.151 0.000 0.628 119 A CB -0.562 18.471 19.000 0.055 0.000 0.814 119 A HN 0.264 nan 8.150 nan 0.000 0.444 120 S N -0.124 115.787 115.700 0.352 0.000 2.387 120 S HA 0.076 4.544 4.470 -0.004 0.000 0.226 120 S C 2.272 177.051 174.600 0.298 0.000 1.026 120 S CA 0.899 59.369 58.200 0.450 0.000 0.972 120 S CB -0.402 63.054 63.200 0.426 0.000 0.814 120 S HN 0.787 nan 8.310 nan 0.000 0.477 121 A N 2.239 125.177 122.820 0.196 0.000 1.972 121 A HA -0.161 4.157 4.320 -0.004 0.000 0.219 121 A C 1.944 179.621 177.584 0.154 0.000 1.169 121 A CA 1.843 53.973 52.037 0.156 0.000 0.635 121 A CB -0.760 18.304 19.000 0.106 0.000 0.810 121 A HN 0.488 nan 8.150 nan 0.000 0.446 122 N N -0.034 118.754 118.700 0.147 0.000 2.106 122 N HA -0.112 4.625 4.740 -0.004 0.000 0.188 122 N C 1.474 177.062 175.510 0.130 0.000 1.029 122 N CA 1.731 54.852 53.050 0.118 0.000 0.848 122 N CB -0.345 38.203 38.487 0.102 0.000 1.007 122 N HN 0.129 nan 8.380 nan 0.000 0.423 123 V N 0.566 120.572 119.914 0.154 0.000 2.407 123 V HA -0.205 3.913 4.120 -0.004 0.000 0.248 123 V C 1.890 178.105 176.094 0.202 0.000 1.055 123 V CA 2.157 64.531 62.300 0.123 0.000 1.049 123 V CB -0.726 31.110 31.823 0.021 0.000 0.662 123 V HN 0.424 nan 8.190 nan 0.000 0.455 124 D N -0.310 120.261 120.400 0.286 0.000 2.144 124 D HA -0.213 4.424 4.640 -0.004 0.000 0.200 124 D C 2.217 178.665 176.300 0.246 0.000 0.978 124 D CA 1.503 55.713 54.000 0.351 0.000 0.833 124 D CB -0.058 40.952 40.800 0.351 0.000 0.961 124 D HN 0.540 nan 8.370 nan 0.000 0.470 125 E N -0.396 119.911 120.200 0.177 0.000 2.051 125 E HA -0.219 4.129 4.350 -0.004 0.000 0.192 125 E C 1.695 178.355 176.600 0.101 0.000 0.991 125 E CA 0.939 57.413 56.400 0.123 0.000 0.799 125 E CB 0.109 29.868 29.700 0.097 0.000 0.748 125 E HN 0.004 nan 8.360 nan 0.000 0.449 126 K N -0.317 120.145 120.400 0.104 0.000 2.211 126 K HA -0.135 4.183 4.320 -0.004 0.000 0.203 126 K C 1.714 178.379 176.600 0.109 0.000 1.050 126 K CA 0.967 57.305 56.287 0.085 0.000 0.945 126 K CB -0.467 32.075 32.500 0.070 0.000 0.732 126 K HN 0.292 nan 8.250 nan 0.000 0.451 127 Y N 1.021 121.319 120.300 -0.002 0.000 2.206 127 Y HA -0.161 4.387 4.550 -0.004 0.000 0.292 127 Y C 1.847 177.690 175.900 -0.094 0.000 1.123 127 Y CA 1.295 59.348 58.100 -0.079 0.000 1.142 127 Y CB 0.045 38.294 38.460 -0.351 0.000 1.006 127 Y HN -0.017 nan 8.280 nan 0.000 0.518 128 Q N 0.852 120.589 119.800 -0.105 0.000 2.096 128 Q HA -0.190 4.147 4.340 -0.004 0.000 0.204 128 Q C 2.316 178.212 176.000 -0.174 0.000 0.982 128 Q CA 1.835 57.541 55.803 -0.160 0.000 0.850 128 Q CB -0.465 28.293 28.738 0.033 0.000 0.901 128 Q HN 0.554 nan 8.270 nan 0.000 0.422 129 R N -0.711 119.747 120.500 -0.070 0.000 2.073 129 R HA -0.155 4.182 4.340 -0.004 0.000 0.234 129 R C 2.204 178.494 176.300 -0.017 0.000 1.134 129 R CA 1.315 57.396 56.100 -0.031 0.000 0.952 129 R CB -0.361 29.951 30.300 0.019 0.000 0.850 129 R HN 0.223 nan 8.270 nan 0.000 0.433 130 Y N 1.764 121.953 120.300 -0.185 0.000 2.373 130 Y HA -0.149 4.398 4.550 -0.005 0.000 0.293 130 Y C 2.410 178.152 175.900 -0.264 0.000 1.129 130 Y CA 1.110 59.106 58.100 -0.174 0.000 1.226 130 Y CB -0.270 38.127 38.460 -0.105 0.000 1.000 130 Y HN 0.048 nan 8.280 nan 0.000 0.549 131 Q N 0.413 119.905 119.800 -0.513 0.000 2.016 131 Q HA -0.147 4.191 4.340 -0.004 0.000 0.200 131 Q C 2.386 178.181 176.000 -0.341 0.000 0.978 131 Q CA 1.639 57.111 55.803 -0.553 0.000 0.833 131 Q CB -0.502 27.757 28.738 -0.797 0.000 0.895 131 Q HN 0.482 nan 8.270 nan 0.000 0.427 132 A N 1.158 123.826 122.820 -0.253 0.000 1.940 132 A HA -0.259 4.058 4.320 -0.004 0.000 0.221 132 A C 2.332 179.821 177.584 -0.159 0.000 1.190 132 A CA 2.723 54.659 52.037 -0.168 0.000 0.647 132 A CB -1.033 17.901 19.000 -0.110 0.000 0.821 132 A HN 0.562 nan 8.150 nan 0.000 0.457 133 A N -0.697 122.044 122.820 -0.131 0.000 1.898 133 A HA 0.051 4.369 4.320 -0.004 0.000 0.216 133 A C 2.182 179.683 177.584 -0.139 0.000 1.181 133 A CA 1.398 53.389 52.037 -0.078 0.000 0.620 133 A CB -0.537 18.505 19.000 0.069 0.000 0.819 133 A HN 0.485 nan 8.150 nan 0.000 0.442 134 L N -0.749 120.323 121.223 -0.252 0.000 2.056 134 L HA -0.173 4.164 4.340 -0.004 0.000 0.207 134 L C 3.068 179.819 176.870 -0.199 0.000 1.078 134 L CA 1.037 55.726 54.840 -0.251 0.000 0.749 134 L CB -0.568 41.256 42.059 -0.393 0.000 0.901 134 L HN 0.432 nan 8.230 nan 0.000 0.433 135 A N -0.352 122.339 122.820 -0.214 0.000 1.972 135 A HA -0.245 4.072 4.320 -0.004 0.000 0.219 135 A C 2.268 179.714 177.584 -0.231 0.000 1.169 135 A CA 1.735 53.659 52.037 -0.187 0.000 0.635 135 A CB -0.446 18.454 19.000 -0.167 0.000 0.810 135 A HN 0.473 nan 8.150 nan 0.000 0.446 136 E N -0.064 119.964 120.200 -0.287 0.000 2.051 136 E HA -0.154 4.193 4.350 -0.004 0.000 0.192 136 E C 1.886 178.068 176.600 -0.697 0.000 0.991 136 E CA 1.139 57.236 56.400 -0.505 0.000 0.799 136 E CB -0.199 29.245 29.700 -0.425 0.000 0.748 136 E HN 0.642 nan 8.360 nan 0.000 0.449 137 L N 0.736 121.775 121.223 -0.306 0.000 2.131 137 L HA -0.161 4.177 4.340 -0.004 0.000 0.210 137 L C 2.464 179.340 176.870 0.009 0.000 1.092 137 L CA 0.653 55.501 54.840 0.013 0.000 0.759 137 L CB -0.302 41.873 42.059 0.193 0.000 0.903 137 L HN 0.254 nan 8.230 nan 0.000 0.435 138 I N -0.586 119.927 120.570 -0.095 0.000 2.252 138 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 138 I C 2.618 178.675 176.117 -0.100 0.000 1.102 138 I CA 0.969 62.217 61.300 -0.086 0.000 1.385 138 I CB -0.156 37.785 38.000 -0.099 0.000 1.064 138 I HN 0.289 nan 8.210 nan 0.000 0.414 139 Q N 0.605 120.293 119.800 -0.187 0.000 2.172 139 Q HA -0.132 4.206 4.340 -0.004 0.000 0.200 139 Q C 1.900 177.880 176.000 -0.033 0.000 0.964 139 Q CA 1.659 57.378 55.803 -0.141 0.000 0.855 139 Q CB -0.209 28.406 28.738 -0.204 0.000 0.918 139 Q HN 0.316 nan 8.270 nan 0.000 0.444 140 F N 0.034 119.978 119.950 -0.009 0.000 2.046 140 F HA -0.189 4.336 4.527 -0.002 0.000 0.297 140 F C 2.021 177.795 175.800 -0.044 0.000 1.123 140 F CA 1.037 59.037 58.000 0.000 0.000 1.199 140 F CB -1.020 38.013 39.000 0.056 0.000 0.972 140 F HN 0.066 nan 8.300 nan 0.000 0.474 141 L N -0.622 120.667 121.223 0.110 0.000 2.131 141 L HA -0.208 4.129 4.340 -0.004 0.000 0.210 141 L C 2.102 178.946 176.870 -0.043 0.000 1.092 141 L CA 1.272 56.070 54.840 -0.070 0.000 0.759 141 L CB -0.715 41.211 42.059 -0.223 0.000 0.903 141 L HN 0.079 nan 8.230 nan 0.000 0.435 142 D N 0.792 121.177 120.400 -0.025 0.000 2.221 142 D HA -0.159 4.479 4.640 -0.004 0.000 0.204 142 D C 1.047 177.347 176.300 -0.000 0.000 0.982 142 D CA 1.133 55.119 54.000 -0.023 0.000 0.857 142 D CB -0.117 40.666 40.800 -0.029 0.000 0.934 142 D HN 0.480 nan 8.370 nan 0.000 0.475 143 N N -1.337 117.382 118.700 0.032 0.000 2.275 143 N HA 0.299 5.037 4.740 -0.004 0.000 0.236 143 N C 0.851 176.382 175.510 0.035 0.000 1.154 143 N CA 0.314 53.386 53.050 0.036 0.000 0.866 143 N CB 1.331 39.855 38.487 0.061 0.000 1.093 143 N HN 0.026 nan 8.380 nan 0.000 0.515 144 G N 1.449 110.260 108.800 0.020 0.000 2.166 144 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.260 144 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.260 144 G C -0.049 174.864 174.900 0.022 0.000 0.986 144 G CA -0.082 45.024 45.100 0.009 0.000 0.683 144 G HN 0.430 nan 8.290 nan 0.000 0.527 145 N N 0.815 119.542 118.700 0.046 0.000 2.868 145 N HA 0.359 5.096 4.740 -0.004 0.000 0.252 145 N C 1.893 177.402 175.510 -0.002 0.000 1.130 145 N CA -0.517 52.545 53.050 0.020 0.000 1.026 145 N CB 0.057 38.564 38.487 0.033 0.000 1.335 145 N HN 0.161 nan 8.380 nan 0.000 0.516 146 M N 0.432 120.055 119.600 0.039 0.000 2.117 146 M HA -0.115 4.362 4.480 -0.004 0.000 0.262 146 M C 0.939 177.368 176.300 0.215 0.000 1.065 146 M CA 1.353 56.730 55.300 0.128 0.000 1.114 146 M CB -0.560 32.181 32.600 0.235 0.000 1.361 146 M HN 0.436 nan 8.290 nan 0.000 0.408 147 D N 0.543 121.018 120.400 0.125 0.000 2.144 147 D HA -0.062 4.576 4.640 -0.004 0.000 0.200 147 D C 1.948 178.225 176.300 -0.039 0.000 0.978 147 D CA 1.490 55.554 54.000 0.107 0.000 0.833 147 D CB 0.063 40.883 40.800 0.032 0.000 0.961 147 D HN 0.348 nan 8.370 nan 0.000 0.470 148 A N 0.746 123.402 122.820 -0.274 0.000 1.930 148 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 148 A C 2.094 179.270 177.584 -0.681 0.000 1.175 148 A CA 0.927 52.563 52.037 -0.667 0.000 0.627 148 A CB -0.911 17.274 19.000 -1.360 0.000 0.815 148 A HN 0.305 nan 8.150 nan 0.000 0.443 149 Y N -0.156 119.822 120.300 -0.538 0.000 2.070 149 Y HA -0.277 4.271 4.550 -0.005 0.000 0.280 149 Y C 1.919 177.679 175.900 -0.233 0.000 1.148 149 Y CA 2.213 60.182 58.100 -0.217 0.000 1.125 149 Y CB -0.654 37.642 38.460 -0.272 0.000 0.975 149 Y HN 0.258 nan 8.280 nan 0.000 0.492 150 F N 0.226 120.088 119.950 -0.148 0.000 2.171 150 F HA -0.131 4.395 4.527 -0.002 0.000 0.300 150 F C 2.617 178.316 175.800 -0.168 0.000 1.090 150 F CA 1.404 59.295 58.000 -0.181 0.000 1.293 150 F CB -1.191 37.788 39.000 -0.035 0.000 1.013 150 F HN 0.187 nan 8.300 nan 0.000 0.486 151 A N -0.895 121.936 122.820 0.018 0.000 2.119 151 A HA -0.102 4.215 4.320 -0.004 0.000 0.216 151 A C 1.306 178.868 177.584 -0.037 0.000 1.152 151 A CA 0.038 52.064 52.037 -0.018 0.000 0.708 151 A CB -0.708 18.268 19.000 -0.040 0.000 0.805 151 A HN 0.350 nan 8.150 nan 0.000 0.460 152 Q N 1.251 121.019 119.800 -0.054 0.000 2.274 152 Q HA 0.088 4.425 4.340 -0.004 0.000 0.280 152 Q C -2.087 173.909 176.000 -0.007 0.000 1.047 152 Q CA -1.592 54.218 55.803 0.012 0.000 0.907 152 Q CB 0.642 29.433 28.738 0.088 0.000 1.171 152 Q HN 0.233 nan 8.270 nan 0.000 0.381 153 P HA 0.039 nan 4.420 nan 0.000 0.226 153 P C -0.029 177.275 177.300 0.007 0.000 1.783 153 P CA -0.042 63.059 63.100 0.002 0.000 0.980 153 P CB 0.178 31.881 31.700 0.005 0.000 1.967 154 T N -0.188 114.372 114.554 0.009 0.000 2.788 154 T HA -0.189 4.158 4.350 -0.004 0.000 0.268 154 T C 1.796 176.492 174.700 -0.007 0.000 1.044 154 T CA 1.381 63.510 62.100 0.049 0.000 1.139 154 T CB -0.217 68.678 68.868 0.045 0.000 0.867 154 T HN 0.232 nan 8.240 nan 0.000 0.454 155 Q N 1.310 121.092 119.800 -0.030 0.000 2.135 155 Q HA -0.013 4.324 4.340 -0.004 0.000 0.204 155 Q C 2.397 178.345 176.000 -0.086 0.000 0.981 155 Q CA 1.955 57.723 55.803 -0.058 0.000 0.856 155 Q CB -0.956 27.764 28.738 -0.030 0.000 0.902 155 Q HN 0.535 nan 8.270 nan 0.000 0.425 156 G N -0.271 108.493 108.800 -0.059 0.000 2.402 156 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.216 156 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.216 156 G C 1.299 176.145 174.900 -0.090 0.000 1.162 156 G CA 0.847 45.913 45.100 -0.057 0.000 0.777 156 G HN 0.375 nan 8.290 nan 0.000 0.539 157 M N -0.050 119.485 119.600 -0.109 0.000 2.229 157 M HA -0.006 4.472 4.480 -0.004 0.000 0.264 157 M C 2.543 178.605 176.300 -0.396 0.000 1.063 157 M CA 1.285 56.503 55.300 -0.137 0.000 1.114 157 M CB -0.112 32.495 32.600 0.012 0.000 1.387 157 M HN 0.327 nan 8.290 nan 0.000 0.420 158 Q N 0.476 119.873 119.800 -0.671 0.000 2.049 158 Q HA -0.173 4.164 4.340 -0.004 0.000 0.198 158 Q C 1.618 177.511 176.000 -0.179 0.000 0.971 158 Q CA 1.404 56.726 55.803 -0.801 0.000 0.833 158 Q CB 0.094 28.425 28.738 -0.677 0.000 0.896 158 Q HN 0.464 nan 8.270 nan 0.000 0.434 159 N N 0.777 119.409 118.700 -0.112 0.000 2.149 159 N HA -0.171 4.567 4.740 -0.004 0.000 0.188 159 N C 1.585 177.069 175.510 -0.043 0.000 1.019 159 N CA 1.433 54.465 53.050 -0.030 0.000 0.857 159 N CB -0.539 37.931 38.487 -0.028 0.000 0.997 159 N HN 0.371 nan 8.380 nan 0.000 0.426 160 A N 0.977 123.760 122.820 -0.062 0.000 1.877 160 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 160 A C 2.232 179.793 177.584 -0.038 0.000 1.186 160 A CA 1.141 53.154 52.037 -0.040 0.000 0.620 160 A CB -0.799 18.183 19.000 -0.030 0.000 0.822 160 A HN 0.249 nan 8.150 nan 0.000 0.443 161 L N 0.156 121.363 121.223 -0.026 0.000 2.056 161 L HA 0.015 4.353 4.340 -0.004 0.000 0.207 161 L C 2.385 179.153 176.870 -0.170 0.000 1.078 161 L CA 2.327 57.170 54.840 0.005 0.000 0.749 161 L CB -1.210 40.961 42.059 0.186 0.000 0.901 161 L HN 0.306 nan 8.230 nan 0.000 0.433 162 G N -0.694 107.956 108.800 -0.249 0.000 2.491 162 G HA2 -0.369 3.588 3.960 -0.004 0.000 0.218 162 G HA3 -0.369 3.588 3.960 -0.004 0.000 0.218 162 G C 1.454 176.177 174.900 -0.295 0.000 1.180 162 G CA 0.882 45.665 45.100 -0.528 0.000 0.774 162 G HN 0.588 nan 8.290 nan 0.000 0.562 163 E N 1.025 121.134 120.200 -0.151 0.000 2.077 163 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 163 E C 2.654 179.207 176.600 -0.077 0.000 0.989 163 E CA 1.273 57.618 56.400 -0.091 0.000 0.800 163 E CB -0.343 29.325 29.700 -0.054 0.000 0.746 163 E HN 0.330 nan 8.360 nan 0.000 0.452 164 A N 1.237 124.016 122.820 -0.068 0.000 2.014 164 A HA -0.032 4.286 4.320 -0.004 0.000 0.218 164 A C 2.318 179.876 177.584 -0.044 0.000 1.163 164 A CA 0.705 52.727 52.037 -0.024 0.000 0.652 164 A CB -0.431 18.569 19.000 -0.001 0.000 0.808 164 A HN 0.304 nan 8.150 nan 0.000 0.449 165 L N -0.926 120.208 121.223 -0.148 0.000 2.056 165 L HA -0.090 4.247 4.340 -0.004 0.000 0.207 165 L C 2.755 179.559 176.870 -0.111 0.000 1.078 165 L CA 1.129 55.849 54.840 -0.200 0.000 0.749 165 L CB -0.708 41.087 42.059 -0.440 0.000 0.901 165 L HN 0.483 nan 8.230 nan 0.000 0.433 166 G N -0.557 108.165 108.800 -0.130 0.000 2.448 166 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.218 166 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.218 166 G C 1.369 176.254 174.900 -0.025 0.000 1.135 166 G CA 0.555 45.608 45.100 -0.079 0.000 0.784 166 G HN 0.406 nan 8.290 nan 0.000 0.543 167 N N -0.409 118.286 118.700 -0.008 0.000 2.109 167 N HA -0.161 4.577 4.740 -0.004 0.000 0.188 167 N C 2.007 177.535 175.510 0.030 0.000 1.034 167 N CA 1.000 54.055 53.050 0.009 0.000 0.846 167 N CB -0.281 38.217 38.487 0.017 0.000 1.010 167 N HN 0.300 nan 8.380 nan 0.000 0.425 168 Y N 1.793 122.068 120.300 -0.042 0.000 2.114 168 Y HA -0.247 4.300 4.550 -0.004 0.000 0.282 168 Y C 2.480 178.362 175.900 -0.031 0.000 1.165 168 Y CA 2.214 60.300 58.100 -0.023 0.000 1.148 168 Y CB -0.730 37.706 38.460 -0.040 0.000 0.972 168 Y HN 0.223 nan 8.280 nan 0.000 0.504 169 A N 0.520 123.422 122.820 0.136 0.000 1.940 169 A HA -0.233 4.084 4.320 -0.004 0.000 0.219 169 A C 2.352 179.916 177.584 -0.033 0.000 1.176 169 A CA 1.913 53.976 52.037 0.043 0.000 0.631 169 A CB -0.689 18.327 19.000 0.027 0.000 0.814 169 A HN 0.557 nan 8.150 nan 0.000 0.446 170 R N -0.814 119.665 120.500 -0.035 0.000 2.081 170 R HA -0.082 4.255 4.340 -0.004 0.000 0.235 170 R C 2.066 178.331 176.300 -0.057 0.000 1.131 170 R CA 1.563 57.640 56.100 -0.038 0.000 0.960 170 R CB -0.459 29.823 30.300 -0.030 0.000 0.856 170 R HN 0.442 nan 8.270 nan 0.000 0.436 171 V N 0.396 120.253 119.914 -0.094 0.000 2.379 171 V HA -0.189 3.928 4.120 -0.004 0.000 0.245 171 V C 2.163 178.169 176.094 -0.147 0.000 1.044 171 V CA 1.807 64.034 62.300 -0.121 0.000 1.036 171 V CB -0.302 31.420 31.823 -0.168 0.000 0.664 171 V HN 0.297 nan 8.190 nan 0.000 0.453 172 S N 0.013 115.589 115.700 -0.207 0.000 2.370 172 S HA -0.284 4.183 4.470 -0.004 0.000 0.226 172 S C 1.992 176.585 174.600 -0.013 0.000 1.033 172 S CA 1.798 59.922 58.200 -0.127 0.000 1.011 172 S CB -0.368 62.762 63.200 -0.116 0.000 0.852 172 S HN 0.640 nan 8.310 nan 0.000 0.457 173 E N 2.221 122.410 120.200 -0.018 0.000 2.085 173 E HA -0.140 4.207 4.350 -0.004 0.000 0.194 173 E C 1.866 178.504 176.600 0.063 0.000 0.994 173 E CA 1.272 57.693 56.400 0.034 0.000 0.801 173 E CB -0.453 29.250 29.700 0.004 0.000 0.743 173 E HN 0.429 nan 8.360 nan 0.000 0.453 174 N N -0.318 118.385 118.700 0.006 0.000 2.142 174 N HA -0.126 4.612 4.740 -0.004 0.000 0.186 174 N C 1.905 177.401 175.510 -0.023 0.000 1.023 174 N CA 0.998 54.037 53.050 -0.017 0.000 0.852 174 N CB -0.132 38.335 38.487 -0.033 0.000 0.998 174 N HN 0.246 nan 8.380 nan 0.000 0.424 175 L N -0.047 121.174 121.223 -0.003 0.000 2.093 175 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 175 L C 2.363 179.258 176.870 0.041 0.000 1.085 175 L CA 0.994 55.835 54.840 0.002 0.000 0.755 175 L CB -0.348 41.711 42.059 -0.000 0.000 0.904 175 L HN 0.209 nan 8.230 nan 0.000 0.435 176 Y N 0.627 120.910 120.300 -0.028 0.000 2.145 176 Y HA -0.250 4.297 4.550 -0.004 0.000 0.286 176 Y C 2.720 178.594 175.900 -0.042 0.000 1.145 176 Y CA 1.564 59.689 58.100 0.041 0.000 1.148 176 Y CB -0.111 38.398 38.460 0.081 0.000 0.981 176 Y HN -0.018 nan 8.280 nan 0.000 0.507 177 R N -0.008 120.432 120.500 -0.100 0.000 2.120 177 R HA -0.167 4.171 4.340 -0.004 0.000 0.234 177 R C 2.003 177.912 176.300 -0.651 0.000 1.123 177 R CA 1.591 57.333 56.100 -0.597 0.000 0.975 177 R CB -0.314 29.808 30.300 -0.297 0.000 0.866 177 R HN 0.529 nan 8.270 nan 0.000 0.446 178 Q N -0.246 119.379 119.800 -0.293 0.000 2.541 178 Q HA -0.072 4.266 4.340 -0.004 0.000 0.215 178 Q C 1.535 177.474 176.000 -0.102 0.000 0.977 178 Q CA 1.349 57.046 55.803 -0.176 0.000 0.934 178 Q CB 0.227 28.914 28.738 -0.085 0.000 0.988 178 Q HN 0.461 nan 8.270 nan 0.000 0.521 179 T N -1.868 112.611 114.554 -0.126 0.000 2.983 179 T HA -0.020 4.328 4.350 -0.004 0.000 0.250 179 T C 0.557 175.381 174.700 0.207 0.000 1.037 179 T CA -0.153 61.984 62.100 0.062 0.000 1.142 179 T CB -0.161 68.752 68.868 0.075 0.000 0.876 179 T HN 0.191 nan 8.240 nan 0.000 0.455 180 F N 3.950 123.879 119.950 -0.036 0.000 2.462 180 F HA 0.688 5.213 4.527 -0.004 0.000 0.354 180 F C -0.496 175.269 175.800 -0.059 0.000 1.192 180 F CA -2.572 55.327 58.000 -0.169 0.000 1.173 180 F CB -0.799 37.952 39.000 -0.416 0.000 1.402 180 F HN 0.202 nan 8.300 nan 0.000 0.595 181 D N 0.000 120.554 120.400 0.257 0.000 6.856 181 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 181 D CA 0.000 54.109 54.000 0.181 0.000 0.868 181 D CB 0.000 40.844 40.800 0.073 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683