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 3bbp_1_C DATA FIRST_RESID 14 DATA SEQUENCE FKLVFLGEQS VGKTSLITRF MYDSFDNTYQ ATIGIDFLSK TMYLEDRTVR DATA SEQUENCE LQLWDTAGLE RFRSLIPSYI RDSTVAVVVY DITNVNSFQQ TTKWIDDVRT DATA SEQUENCE ERGSDVIIML VGNKTDLADK RQVSIEEGER KAKELNVMFI ETSAKAGYNV DATA SEQUENCE KQLFRRVAAA L 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.860 175.800 0.100 0.000 0.967 14 F CA 0.000 58.047 58.000 0.078 0.000 1.383 14 F CB 0.000 39.035 39.000 0.058 0.000 1.145 15 K N 6.031 126.346 120.400 -0.143 0.000 2.221 15 K HA 0.828 5.148 4.320 -0.001 0.000 0.258 15 K C -1.547 175.049 176.600 -0.007 0.000 0.944 15 K CA -1.043 55.268 56.287 0.039 0.000 0.823 15 K CB 2.682 35.300 32.500 0.196 0.000 1.113 15 K HN 0.334 nan 8.250 nan 0.000 0.431 16 L N 1.449 122.745 121.223 0.121 0.000 2.370 16 L HA 0.550 4.890 4.340 -0.001 0.000 0.266 16 L C -1.004 176.014 176.870 0.246 0.000 1.002 16 L CA -0.907 53.990 54.840 0.094 0.000 0.818 16 L CB 2.063 44.172 42.059 0.083 0.000 1.325 16 L HN 0.418 nan 8.230 nan 0.000 0.418 17 V N 2.452 122.431 119.914 0.107 0.000 2.577 17 V HA 0.569 4.689 4.120 -0.001 0.000 0.303 17 V C -1.386 174.700 176.094 -0.013 0.000 1.042 17 V CA -0.345 62.084 62.300 0.215 0.000 0.872 17 V CB 1.581 33.525 31.823 0.202 0.000 0.998 17 V HN 0.484 nan 8.190 nan 0.000 0.423 18 F N 7.210 127.176 119.950 0.027 0.000 2.391 18 F HA 0.644 5.171 4.527 -0.001 0.000 0.359 18 F C 0.164 175.877 175.800 -0.144 0.000 1.122 18 F CA -0.414 57.552 58.000 -0.057 0.000 1.120 18 F CB 1.247 40.222 39.000 -0.042 0.000 1.142 18 F HN 0.266 nan 8.300 nan 0.000 0.483 19 L N 2.659 123.791 121.223 -0.151 0.000 2.333 19 L HA 1.011 5.351 4.340 -0.001 0.000 0.269 19 L C 0.245 176.722 176.870 -0.655 0.000 1.010 19 L CA -0.811 53.737 54.840 -0.486 0.000 0.818 19 L CB 2.124 43.931 42.059 -0.421 0.000 1.306 19 L HN 0.745 nan 8.230 nan 0.000 0.430 20 G N 0.254 108.333 108.800 -1.202 0.000 2.350 20 G HA2 0.132 4.091 3.960 -0.001 0.000 0.304 20 G HA3 0.132 4.091 3.960 -0.001 0.000 0.304 20 G C -1.435 173.241 174.900 -0.372 0.000 1.421 20 G CA -0.827 43.802 45.100 -0.786 0.000 0.934 20 G HN 0.328 nan 8.290 nan 0.000 0.632 21 E N -0.132 120.107 120.200 0.066 0.000 2.451 21 E HA 0.132 4.482 4.350 -0.001 0.000 0.256 21 E C 0.701 177.376 176.600 0.126 0.000 1.294 21 E CA -0.077 56.453 56.400 0.217 0.000 1.005 21 E CB 0.310 30.161 29.700 0.250 0.000 0.990 21 E HN 0.613 nan 8.360 nan 0.000 0.505 22 Q N 0.333 120.222 119.800 0.148 0.000 2.327 22 Q HA 0.042 4.381 4.340 -0.001 0.000 0.254 22 Q C -0.140 175.896 176.000 0.059 0.000 0.952 22 Q CA 0.566 56.450 55.803 0.134 0.000 0.884 22 Q CB 0.430 29.262 28.738 0.156 0.000 1.224 22 Q HN 0.674 nan 8.270 nan 0.000 0.422 23 S N 0.670 116.399 115.700 0.048 0.000 3.521 23 S HA -0.198 4.271 4.470 -0.001 0.000 0.362 23 S C 0.450 175.021 174.600 -0.048 0.000 1.044 23 S CA 0.937 59.054 58.200 -0.137 0.000 1.091 23 S CB -2.586 60.225 63.200 -0.648 0.000 0.908 23 S HN 0.834 nan 8.310 nan 0.000 0.473 24 V N -3.038 116.896 119.914 0.033 0.000 2.878 24 V HA 0.628 4.748 4.120 -0.001 0.000 0.250 24 V C 1.965 178.090 176.094 0.051 0.000 1.075 24 V CA 1.052 63.381 62.300 0.048 0.000 1.096 24 V CB -0.649 31.218 31.823 0.073 0.000 0.724 24 V HN 2.141 nan 8.190 nan 0.000 0.467 25 G N 0.091 108.934 108.800 0.073 0.000 2.148 25 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.120 25 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.120 25 G C 0.501 175.451 174.900 0.082 0.000 1.034 25 G CA 0.182 45.342 45.100 0.099 0.000 0.710 25 G HN 0.422 nan 8.290 nan 0.000 0.495 26 K N 0.021 120.461 120.400 0.066 0.000 1.985 26 K HA -0.082 4.238 4.320 -0.001 0.000 0.210 26 K C 2.551 179.111 176.600 -0.068 0.000 1.047 26 K CA 1.996 58.304 56.287 0.034 0.000 0.932 26 K CB -0.430 32.100 32.500 0.051 0.000 0.716 26 K HN 0.297 nan 8.250 nan 0.000 0.439 27 T N 1.011 115.550 114.554 -0.026 0.000 2.737 27 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 27 T C 2.152 176.838 174.700 -0.024 0.000 1.040 27 T CA 1.614 63.685 62.100 -0.050 0.000 1.142 27 T CB -0.221 68.638 68.868 -0.014 0.000 0.861 27 T HN 0.119 nan 8.240 nan 0.000 0.456 28 S N 0.936 116.664 115.700 0.046 0.000 2.387 28 S HA 0.152 4.622 4.470 -0.001 0.000 0.226 28 S C 1.980 176.668 174.600 0.146 0.000 1.026 28 S CA 0.559 58.837 58.200 0.130 0.000 0.972 28 S CB -0.331 63.028 63.200 0.266 0.000 0.814 28 S HN 0.365 nan 8.310 nan 0.000 0.477 29 L N 1.011 122.288 121.223 0.090 0.000 2.141 29 L HA -0.018 4.322 4.340 -0.001 0.000 0.209 29 L C 2.034 178.957 176.870 0.088 0.000 1.094 29 L CA 0.932 55.840 54.840 0.113 0.000 0.763 29 L CB -0.458 41.673 42.059 0.120 0.000 0.908 29 L HN 0.318 nan 8.230 nan 0.000 0.437 30 I N -0.817 119.698 120.570 -0.092 0.000 2.315 30 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 30 I C 2.425 178.495 176.117 -0.079 0.000 1.117 30 I CA 1.312 62.517 61.300 -0.159 0.000 1.404 30 I CB -0.568 37.218 38.000 -0.358 0.000 1.071 30 I HN 0.242 nan 8.210 nan 0.000 0.419 31 T N 0.351 114.895 114.554 -0.015 0.000 2.737 31 T HA -0.193 4.156 4.350 -0.001 0.000 0.265 31 T C 1.989 176.726 174.700 0.062 0.000 1.038 31 T CA 1.301 63.432 62.100 0.053 0.000 1.144 31 T CB -0.293 68.645 68.868 0.117 0.000 0.866 31 T HN 0.137 nan 8.240 nan 0.000 0.434 32 R N 0.644 121.215 120.500 0.118 0.000 2.200 32 R HA -0.012 4.328 4.340 -0.001 0.000 0.234 32 R C 1.749 178.083 176.300 0.056 0.000 1.127 32 R CA 1.188 57.360 56.100 0.119 0.000 0.989 32 R CB -0.851 29.540 30.300 0.152 0.000 0.869 32 R HN 0.495 nan 8.270 nan 0.000 0.459 33 F N -1.034 118.813 119.950 -0.172 0.000 2.343 33 F HA 0.145 4.672 4.527 -0.001 0.000 0.286 33 F C 1.756 177.313 175.800 -0.405 0.000 1.057 33 F CA 0.706 58.501 58.000 -0.341 0.000 1.365 33 F CB -0.008 38.604 39.000 -0.647 0.000 1.114 33 F HN -0.103 nan 8.300 nan 0.000 0.545 34 M N -0.693 118.616 119.600 -0.484 0.000 2.132 34 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 34 M C 1.071 176.898 176.300 -0.789 0.000 1.065 34 M CA 1.806 56.610 55.300 -0.827 0.000 1.122 34 M CB -0.964 30.947 32.600 -1.148 0.000 1.365 34 M HN 0.275 nan 8.290 nan 0.000 0.411 35 Y N -1.385 118.822 120.300 -0.156 0.000 2.563 35 Y HA 0.199 4.749 4.550 -0.001 0.000 0.250 35 Y C 0.299 176.146 175.900 -0.088 0.000 1.126 35 Y CA -1.182 56.848 58.100 -0.116 0.000 1.231 35 Y CB -0.061 38.349 38.460 -0.083 0.000 1.288 35 Y HN 0.243 nan 8.280 nan 0.000 0.537 36 D N 1.399 121.802 120.400 0.005 0.000 2.708 36 D HA -0.172 4.468 4.640 -0.001 0.000 0.236 36 D C -0.150 176.195 176.300 0.075 0.000 1.146 36 D CA 1.022 55.032 54.000 0.015 0.000 0.662 36 D CB -0.719 40.067 40.800 -0.024 0.000 1.059 36 D HN 0.381 nan 8.370 nan 0.000 0.428 37 S N -1.046 114.729 115.700 0.125 0.000 2.709 37 S HA 0.857 5.327 4.470 -0.001 0.000 0.302 37 S C -0.703 174.037 174.600 0.233 0.000 1.127 37 S CA -1.016 57.269 58.200 0.142 0.000 0.905 37 S CB 2.411 65.671 63.200 0.100 0.000 1.151 37 S HN 0.325 nan 8.310 nan 0.000 0.510 38 F N 0.652 120.620 119.950 0.031 0.000 2.608 38 F HA 0.617 5.144 4.527 -0.001 0.000 0.309 38 F C -1.971 173.844 175.800 0.026 0.000 1.103 38 F CA -0.532 57.487 58.000 0.032 0.000 0.954 38 F CB 2.049 41.068 39.000 0.032 0.000 1.267 38 F HN 0.747 nan 8.300 nan 0.000 0.444 39 D N 3.687 123.603 120.400 -0.806 0.000 2.593 39 D HA 0.314 4.953 4.640 -0.001 0.000 0.251 39 D C 0.142 175.976 176.300 -0.777 0.000 1.140 39 D CA -0.263 53.405 54.000 -0.554 0.000 0.855 39 D CB 1.287 41.910 40.800 -0.296 0.000 1.267 39 D HN 0.522 nan 8.370 nan 0.000 0.532 40 N N 1.102 119.582 118.700 -0.368 0.000 2.216 40 N HA -0.059 4.680 4.740 -0.001 0.000 0.183 40 N C 0.064 175.526 175.510 -0.080 0.000 1.017 40 N CA 0.735 53.695 53.050 -0.150 0.000 0.861 40 N CB 0.012 38.520 38.487 0.036 0.000 0.986 40 N HN 0.423 nan 8.380 nan 0.000 0.428 41 T N 1.922 116.429 114.554 -0.079 0.000 2.829 41 T HA -0.096 4.253 4.350 -0.001 0.000 0.293 41 T C -0.092 174.610 174.700 0.002 0.000 0.970 41 T CA 0.128 62.214 62.100 -0.024 0.000 1.168 41 T CB -0.180 68.660 68.868 -0.045 0.000 0.911 41 T HN 0.074 nan 8.240 nan 0.000 0.535 42 Y N 3.850 124.113 120.300 -0.062 0.000 2.359 42 Y HA 0.336 4.886 4.550 -0.001 0.000 0.334 42 Y C 0.206 176.083 175.900 -0.038 0.000 1.058 42 Y CA -1.010 57.060 58.100 -0.049 0.000 1.244 42 Y CB 0.640 39.090 38.460 -0.016 0.000 1.187 42 Y HN 0.576 nan 8.280 nan 0.000 0.510 43 Q N 5.575 124.986 119.800 -0.649 0.000 2.309 43 Q HA 0.657 4.996 4.340 -0.001 0.000 0.270 43 Q C -1.194 174.321 176.000 -0.809 0.000 1.023 43 Q CA -0.999 54.399 55.803 -0.674 0.000 0.758 43 Q CB 1.302 29.855 28.738 -0.309 0.000 1.247 43 Q HN 0.958 nan 8.270 nan 0.000 0.455 44 A N 3.211 125.528 122.820 -0.838 0.000 2.524 44 A HA 0.189 4.508 4.320 -0.001 0.000 0.250 44 A C 0.089 177.560 177.584 -0.189 0.000 1.078 44 A CA 0.239 52.052 52.037 -0.373 0.000 0.761 44 A CB 0.208 19.142 19.000 -0.110 0.000 1.012 44 A HN 0.726 nan 8.150 nan 0.000 0.500 45 T N 3.590 118.090 114.554 -0.091 0.000 2.853 45 T HA 0.318 4.668 4.350 -0.001 0.000 0.298 45 T C 0.213 174.818 174.700 -0.157 0.000 0.978 45 T CA 0.671 62.712 62.100 -0.099 0.000 1.152 45 T CB -0.141 68.701 68.868 -0.044 0.000 0.914 45 T HN 0.406 nan 8.240 nan 0.000 0.539 46 I N 3.150 123.556 120.570 -0.275 0.000 2.354 46 I HA 0.461 4.631 4.170 -0.001 0.000 0.292 46 I C 1.304 177.111 176.117 -0.517 0.000 0.989 46 I CA -0.124 60.811 61.300 -0.608 0.000 1.188 46 I CB 1.124 38.766 38.000 -0.597 0.000 1.342 46 I HN 0.901 nan 8.210 nan 0.000 0.457 47 G N 7.504 115.922 108.800 -0.638 0.000 2.574 47 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.301 47 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.301 47 G C -0.020 174.808 174.900 -0.120 0.000 1.166 47 G CA 0.043 45.004 45.100 -0.232 0.000 0.971 47 G HN 0.580 nan 8.290 nan 0.000 0.542 48 I N 1.657 122.175 120.570 -0.088 0.000 2.605 48 I HA 0.222 4.391 4.170 -0.001 0.000 0.276 48 I C -1.202 174.984 176.117 0.115 0.000 1.161 48 I CA -0.769 60.504 61.300 -0.044 0.000 1.064 48 I CB 1.601 39.435 38.000 -0.277 0.000 1.238 48 I HN 0.313 nan 8.210 nan 0.000 0.487 49 D N 4.732 125.186 120.400 0.090 0.000 2.423 49 D HA 0.126 4.766 4.640 -0.001 0.000 0.238 49 D C -0.643 175.790 176.300 0.222 0.000 1.142 49 D CA 0.645 54.716 54.000 0.120 0.000 0.884 49 D CB 1.509 42.325 40.800 0.028 0.000 1.199 49 D HN 0.257 nan 8.370 nan 0.000 0.438 50 F N 1.964 121.935 119.950 0.034 0.000 2.493 50 F HA 0.491 5.018 4.527 -0.001 0.000 0.329 50 F C -1.519 174.199 175.800 -0.137 0.000 1.126 50 F CA -0.742 57.182 58.000 -0.126 0.000 0.937 50 F CB 0.824 39.699 39.000 -0.208 0.000 1.146 50 F HN 0.135 nan 8.300 nan 0.000 0.442 51 L N 5.010 125.575 121.223 -1.097 0.000 2.401 51 L HA 0.623 4.962 4.340 -0.001 0.000 0.266 51 L C -0.786 175.422 176.870 -1.103 0.000 0.991 51 L CA -0.896 53.403 54.840 -0.901 0.000 0.818 51 L CB 2.219 44.020 42.059 -0.430 0.000 1.321 51 L HN 0.661 nan 8.230 nan 0.000 0.413 52 S N 2.061 117.320 115.700 -0.734 0.000 2.540 52 S HA 0.777 5.246 4.470 -0.001 0.000 0.275 52 S C -1.377 173.101 174.600 -0.203 0.000 1.123 52 S CA -0.536 57.413 58.200 -0.418 0.000 0.907 52 S CB 1.898 64.947 63.200 -0.252 0.000 1.081 52 S HN 0.560 nan 8.310 nan 0.000 0.476 53 K N 1.503 121.828 120.400 -0.125 0.000 2.557 53 K HA 0.535 4.855 4.320 -0.001 0.000 0.257 53 K C -1.187 175.387 176.600 -0.043 0.000 0.933 53 K CA -0.288 55.939 56.287 -0.101 0.000 0.820 53 K CB 2.088 34.475 32.500 -0.187 0.000 1.330 53 K HN 0.558 nan 8.250 nan 0.000 0.432 54 T N 3.584 118.120 114.554 -0.031 0.000 2.902 54 T HA 0.774 5.124 4.350 -0.001 0.000 0.283 54 T C -0.748 173.945 174.700 -0.012 0.000 1.009 54 T CA -0.662 61.437 62.100 -0.002 0.000 1.051 54 T CB 0.283 69.160 68.868 0.016 0.000 0.999 54 T HN 0.599 nan 8.240 nan 0.000 0.474 55 M N 3.192 122.798 119.600 0.010 0.000 2.501 55 M HA 0.520 5.000 4.480 -0.001 0.000 0.293 55 M C -1.697 174.638 176.300 0.059 0.000 1.192 55 M CA -1.207 54.104 55.300 0.019 0.000 0.886 55 M CB 2.045 34.648 32.600 0.005 0.000 1.710 55 M HN 0.578 nan 8.290 nan 0.000 0.457 56 Y N 3.106 123.386 120.300 -0.034 0.000 2.594 56 Y HA 0.625 5.174 4.550 -0.001 0.000 0.342 56 Y C -1.732 174.155 175.900 -0.023 0.000 1.010 56 Y CA -0.558 57.526 58.100 -0.028 0.000 1.270 56 Y CB 0.661 39.104 38.460 -0.028 0.000 1.125 56 Y HN 0.758 nan 8.280 nan 0.000 0.513 57 L N 6.557 127.593 121.223 -0.312 0.000 2.298 57 L HA 0.329 4.669 4.340 -0.001 0.000 0.284 57 L C -0.477 176.174 176.870 -0.366 0.000 1.013 57 L CA -0.546 54.156 54.840 -0.231 0.000 0.824 57 L CB 0.935 42.931 42.059 -0.105 0.000 1.221 57 L HN 0.805 nan 8.230 nan 0.000 0.418 58 E N 4.629 124.662 120.200 -0.278 0.000 2.689 58 E HA -0.218 4.131 4.350 -0.001 0.000 0.165 58 E C -0.303 176.121 176.600 -0.293 0.000 1.609 58 E CA 0.693 56.972 56.400 -0.201 0.000 0.674 58 E CB -0.470 29.153 29.700 -0.129 0.000 1.103 58 E HN 0.947 nan 8.360 nan 0.000 0.373 59 D N -1.013 119.221 120.400 -0.277 0.000 2.978 59 D HA -0.254 4.385 4.640 -0.001 0.000 0.205 59 D C 0.269 176.435 176.300 -0.224 0.000 1.093 59 D CA 2.036 55.976 54.000 -0.100 0.000 1.006 59 D CB -1.197 39.581 40.800 -0.036 0.000 1.116 59 D HN 0.860 nan 8.370 nan 0.000 0.419 60 R N -1.648 118.416 120.500 -0.726 0.000 2.664 60 R HA 0.472 4.812 4.340 -0.001 0.000 0.260 60 R C -0.849 175.105 176.300 -0.576 0.000 1.062 60 R CA -0.743 55.090 56.100 -0.445 0.000 0.902 60 R CB 0.534 30.724 30.300 -0.184 0.000 1.258 60 R HN -0.079 nan 8.270 nan 0.000 0.465 61 T N 0.183 114.648 114.554 -0.148 0.000 2.913 61 T HA 0.562 4.911 4.350 -0.001 0.000 0.297 61 T C 0.168 174.819 174.700 -0.081 0.000 1.029 61 T CA -0.562 61.519 62.100 -0.031 0.000 1.104 61 T CB 1.451 70.404 68.868 0.140 0.000 0.964 61 T HN 0.350 nan 8.240 nan 0.000 0.532 62 V N 1.346 121.214 119.914 -0.076 0.000 3.049 62 V HA 0.690 4.810 4.120 -0.001 0.000 0.309 62 V C -0.480 175.598 176.094 -0.026 0.000 1.148 62 V CA -1.215 61.029 62.300 -0.094 0.000 0.990 62 V CB 2.388 34.084 31.823 -0.212 0.000 1.039 62 V HN 0.917 nan 8.190 nan 0.000 0.430 63 R N 2.490 122.996 120.500 0.009 0.000 2.338 63 R HA 0.780 5.119 4.340 -0.001 0.000 0.317 63 R C -1.817 174.569 176.300 0.143 0.000 0.968 63 R CA -0.380 55.762 56.100 0.069 0.000 0.849 63 R CB 1.060 31.408 30.300 0.080 0.000 1.128 63 R HN 0.572 nan 8.270 nan 0.000 0.448 64 L N 4.174 125.477 121.223 0.135 0.000 2.333 64 L HA 0.461 4.801 4.340 -0.001 0.000 0.280 64 L C -0.405 176.518 176.870 0.089 0.000 1.004 64 L CA -0.421 54.530 54.840 0.186 0.000 0.820 64 L CB 1.996 44.179 42.059 0.207 0.000 1.247 64 L HN 0.497 nan 8.230 nan 0.000 0.416 65 Q N 4.456 124.314 119.800 0.097 0.000 2.257 65 Q HA 0.579 4.918 4.340 -0.001 0.000 0.255 65 Q C -1.009 174.916 176.000 -0.125 0.000 0.920 65 Q CA -0.295 55.493 55.803 -0.025 0.000 0.927 65 Q CB 2.445 31.232 28.738 0.082 0.000 1.229 65 Q HN 0.525 nan 8.270 nan 0.000 0.433 66 L N 2.315 123.322 121.223 -0.360 0.000 2.349 66 L HA 0.462 4.802 4.340 -0.001 0.000 0.278 66 L C -0.944 175.769 176.870 -0.262 0.000 0.996 66 L CA -0.670 54.064 54.840 -0.176 0.000 0.825 66 L CB 1.131 43.115 42.059 -0.125 0.000 1.243 66 L HN 0.535 nan 8.230 nan 0.000 0.412 67 W N 2.503 123.937 121.300 0.223 0.000 2.294 67 W HA 0.263 4.922 4.660 -0.001 0.000 0.314 67 W C 0.017 176.612 176.519 0.126 0.000 1.044 67 W CA -0.458 56.992 57.345 0.175 0.000 1.284 67 W CB 1.341 30.909 29.460 0.180 0.000 1.231 67 W HN 0.344 nan 8.180 nan 0.000 0.419 68 D N 3.252 123.796 120.400 0.240 0.000 2.411 68 D HA 0.093 4.733 4.640 -0.001 0.000 0.225 68 D C 0.474 176.821 176.300 0.079 0.000 1.156 68 D CA 0.065 54.125 54.000 0.101 0.000 0.874 68 D CB 0.709 41.493 40.800 -0.026 0.000 1.034 68 D HN 0.279 nan 8.370 nan 0.000 0.502 69 T N 0.428 115.023 114.554 0.069 0.000 2.849 69 T HA 0.634 4.984 4.350 -0.001 0.000 0.284 69 T C 0.309 175.010 174.700 0.002 0.000 1.004 69 T CA -0.914 61.188 62.100 0.003 0.000 1.021 69 T CB 1.345 70.200 68.868 -0.021 0.000 1.013 69 T HN 0.288 nan 8.240 nan 0.000 0.527 70 A N 0.744 123.583 122.820 0.032 0.000 2.328 70 A HA 0.624 4.943 4.320 -0.001 0.000 0.284 70 A C 1.456 179.107 177.584 0.112 0.000 1.160 70 A CA -0.327 51.759 52.037 0.083 0.000 0.818 70 A CB 0.197 19.291 19.000 0.156 0.000 1.087 70 A HN 1.165 nan 8.150 nan 0.000 0.504 71 G N 1.577 110.444 108.800 0.112 0.000 2.572 71 G HA2 0.186 4.146 3.960 -0.001 0.000 0.216 71 G HA3 0.186 4.146 3.960 -0.001 0.000 0.216 71 G C 0.570 175.605 174.900 0.224 0.000 1.133 71 G CA 0.100 45.289 45.100 0.148 0.000 0.791 71 G HN 0.536 nan 8.290 nan 0.000 0.538 72 L N 0.823 122.187 121.223 0.235 0.000 2.485 72 L HA 0.196 4.536 4.340 -0.001 0.000 0.275 72 L C 1.470 178.475 176.870 0.225 0.000 1.207 72 L CA 0.197 55.191 54.840 0.255 0.000 0.855 72 L CB 1.059 43.336 42.059 0.363 0.000 1.114 72 L HN 0.224 nan 8.230 nan 0.000 0.485 73 E N 2.198 122.480 120.200 0.137 0.000 2.158 73 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 73 E C 1.863 178.454 176.600 -0.015 0.000 0.982 73 E CA 0.693 57.142 56.400 0.082 0.000 0.823 73 E CB 0.233 29.965 29.700 0.054 0.000 0.766 73 E HN 0.584 nan 8.360 nan 0.000 0.468 74 R N -0.394 120.012 120.500 -0.158 0.000 2.091 74 R HA -0.109 4.230 4.340 -0.001 0.000 0.238 74 R C 0.508 176.550 176.300 -0.430 0.000 1.136 74 R CA 1.049 56.897 56.100 -0.421 0.000 0.959 74 R CB -0.149 29.651 30.300 -0.832 0.000 0.856 74 R HN 0.108 nan 8.270 nan 0.000 0.437 75 F N 0.189 120.174 119.950 0.059 0.000 2.759 75 F HA 0.319 4.845 4.527 -0.001 0.000 0.322 75 F C 1.247 177.089 175.800 0.070 0.000 1.199 75 F CA -0.252 57.780 58.000 0.053 0.000 1.272 75 F CB 0.392 39.416 39.000 0.040 0.000 1.467 75 F HN -0.182 nan 8.300 nan 0.000 0.561 76 R N -0.740 119.865 120.500 0.174 0.000 2.394 76 R HA 0.007 4.347 4.340 -0.001 0.000 0.220 76 R C 2.219 178.603 176.300 0.139 0.000 0.887 76 R CA 0.757 56.967 56.100 0.183 0.000 1.034 76 R CB 0.311 30.723 30.300 0.187 0.000 1.179 76 R HN 0.415 nan 8.270 nan 0.000 0.561 77 S N 1.102 116.864 115.700 0.103 0.000 2.419 77 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 77 S C 1.895 176.558 174.600 0.105 0.000 1.019 77 S CA 0.993 59.242 58.200 0.081 0.000 0.982 77 S CB -0.290 62.944 63.200 0.057 0.000 0.789 77 S HN 0.188 nan 8.310 nan 0.000 0.490 78 L N 0.677 121.980 121.223 0.134 0.000 2.156 78 L HA 0.104 4.444 4.340 -0.001 0.000 0.208 78 L C 2.505 179.513 176.870 0.230 0.000 1.095 78 L CA 0.735 55.684 54.840 0.182 0.000 0.770 78 L CB -0.623 41.535 42.059 0.164 0.000 0.914 78 L HN 0.264 nan 8.230 nan 0.000 0.439 79 I N 0.258 120.924 120.570 0.161 0.000 2.087 79 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 79 I C -0.262 175.967 176.117 0.187 0.000 1.054 79 I CA 1.821 63.221 61.300 0.167 0.000 1.311 79 I CB -1.654 36.476 38.000 0.217 0.000 1.024 79 I HN 0.220 nan 8.210 nan 0.000 0.402 80 P HA -0.190 nan 4.420 nan 0.000 0.216 80 P C 1.891 179.229 177.300 0.063 0.000 1.153 80 P CA 1.663 64.819 63.100 0.094 0.000 0.858 80 P CB -0.026 31.710 31.700 0.060 0.000 0.789 81 S N -2.329 113.404 115.700 0.054 0.000 2.399 81 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 81 S C 1.697 176.198 174.600 -0.164 0.000 1.022 81 S CA 1.146 59.308 58.200 -0.064 0.000 0.983 81 S CB -0.852 62.280 63.200 -0.113 0.000 0.803 81 S HN 0.093 nan 8.310 nan 0.000 0.480 82 Y N 0.962 121.172 120.300 -0.151 0.000 2.365 82 Y HA 0.251 4.800 4.550 -0.001 0.000 0.293 82 Y C 2.045 177.868 175.900 -0.128 0.000 1.119 82 Y CA 0.347 58.297 58.100 -0.250 0.000 1.203 82 Y CB -0.257 37.965 38.460 -0.396 0.000 1.026 82 Y HN 0.229 nan 8.280 nan 0.000 0.549 83 I N -0.117 120.512 120.570 0.098 0.000 2.264 83 I HA -0.348 3.822 4.170 -0.001 0.000 0.248 83 I C 2.579 178.713 176.117 0.028 0.000 1.111 83 I CA 1.455 62.798 61.300 0.072 0.000 1.382 83 I CB -0.332 37.719 38.000 0.084 0.000 1.060 83 I HN 0.142 nan 8.210 nan 0.000 0.418 84 R N 0.554 121.054 120.500 -0.000 0.000 2.152 84 R HA -0.213 4.126 4.340 -0.001 0.000 0.232 84 R C 1.759 178.040 176.300 -0.033 0.000 1.117 84 R CA 1.649 57.736 56.100 -0.022 0.000 0.981 84 R CB -0.079 30.197 30.300 -0.041 0.000 0.870 84 R HN 0.280 nan 8.270 nan 0.000 0.451 85 D N -0.693 119.678 120.400 -0.047 0.000 2.327 85 D HA 0.049 4.688 4.640 -0.001 0.000 0.205 85 D C -0.444 175.880 176.300 0.040 0.000 0.989 85 D CA 0.306 54.284 54.000 -0.036 0.000 0.873 85 D CB 0.375 41.099 40.800 -0.127 0.000 0.955 85 D HN -0.029 nan 8.370 nan 0.000 0.515 86 S N -0.890 114.846 115.700 0.059 0.000 2.541 86 S HA 0.247 4.716 4.470 -0.001 0.000 0.283 86 S C 1.138 175.730 174.600 -0.013 0.000 1.196 86 S CA -0.301 57.952 58.200 0.088 0.000 1.062 86 S CB 1.692 64.995 63.200 0.171 0.000 1.009 86 S HN 0.302 nan 8.310 nan 0.000 0.502 87 T N -0.879 113.614 114.554 -0.103 0.000 3.081 87 T HA 0.258 4.608 4.350 -0.001 0.000 0.250 87 T C 0.259 174.844 174.700 -0.193 0.000 1.100 87 T CA 0.056 62.048 62.100 -0.180 0.000 1.038 87 T CB -0.187 68.489 68.868 -0.321 0.000 0.962 87 T HN 0.312 nan 8.240 nan 0.000 0.516 88 V N 0.677 120.491 119.914 -0.166 0.000 2.932 88 V HA 0.788 4.907 4.120 -0.001 0.000 0.307 88 V C -0.873 175.146 176.094 -0.126 0.000 1.147 88 V CA -1.168 61.044 62.300 -0.147 0.000 0.951 88 V CB 1.821 33.540 31.823 -0.175 0.000 1.031 88 V HN 0.512 nan 8.190 nan 0.000 0.426 89 A N 3.290 126.027 122.820 -0.138 0.000 2.343 89 A HA 0.858 5.178 4.320 -0.001 0.000 0.308 89 A C -1.096 176.337 177.584 -0.252 0.000 1.092 89 A CA -0.546 51.395 52.037 -0.160 0.000 0.751 89 A CB 1.717 20.679 19.000 -0.064 0.000 1.203 89 A HN 0.753 nan 8.150 nan 0.000 0.452 90 V N 3.551 123.202 119.914 -0.439 0.000 2.328 90 V HA 0.312 4.432 4.120 -0.001 0.000 0.278 90 V C -0.205 175.712 176.094 -0.295 0.000 1.021 90 V CA -0.473 61.528 62.300 -0.497 0.000 0.838 90 V CB 1.200 32.402 31.823 -1.035 0.000 0.999 90 V HN 0.611 nan 8.190 nan 0.000 0.447 91 V N 6.386 126.223 119.914 -0.128 0.000 2.364 91 V HA 0.398 4.518 4.120 -0.001 0.000 0.272 91 V C 0.040 176.163 176.094 0.048 0.000 1.036 91 V CA -0.397 61.884 62.300 -0.032 0.000 0.880 91 V CB 1.560 33.428 31.823 0.076 0.000 0.991 91 V HN 0.610 nan 8.190 nan 0.000 0.460 92 V N 6.491 126.422 119.914 0.028 0.000 2.513 92 V HA 0.597 4.716 4.120 -0.001 0.000 0.299 92 V C -0.519 175.686 176.094 0.184 0.000 1.035 92 V CA -0.698 61.647 62.300 0.075 0.000 0.889 92 V CB 1.362 33.212 31.823 0.045 0.000 0.988 92 V HN 0.863 nan 8.190 nan 0.000 0.440 93 Y N 0.862 121.236 120.300 0.124 0.000 2.633 93 Y HA 0.827 5.377 4.550 -0.000 0.000 0.339 93 Y C -0.887 175.094 175.900 0.134 0.000 1.045 93 Y CA -1.583 56.616 58.100 0.166 0.000 1.098 93 Y CB 1.613 40.248 38.460 0.293 0.000 1.296 93 Y HN 0.508 nan 8.280 nan 0.000 0.494 94 D N 2.139 122.695 120.400 0.259 0.000 2.349 94 D HA 0.176 4.816 4.640 -0.001 0.000 0.232 94 D C 0.839 177.263 176.300 0.208 0.000 1.071 94 D CA -0.625 53.444 54.000 0.115 0.000 0.832 94 D CB 1.222 42.089 40.800 0.111 0.000 1.086 94 D HN 0.812 nan 8.370 nan 0.000 0.504 95 I N 1.572 122.183 120.570 0.069 0.000 2.916 95 I HA -0.072 4.097 4.170 -0.001 0.000 0.267 95 I C 1.109 177.282 176.117 0.093 0.000 1.263 95 I CA 1.066 62.445 61.300 0.131 0.000 1.471 95 I CB -0.261 37.764 38.000 0.041 0.000 1.089 95 I HN 0.291 nan 8.210 nan 0.000 0.468 96 T N -1.938 112.661 114.554 0.074 0.000 3.122 96 T HA 0.160 4.509 4.350 -0.001 0.000 0.250 96 T C 0.497 175.241 174.700 0.073 0.000 1.067 96 T CA -0.421 61.713 62.100 0.056 0.000 0.966 96 T CB -0.445 68.443 68.868 0.034 0.000 1.002 96 T HN 0.387 nan 8.240 nan 0.000 0.542 97 N N 0.780 119.549 118.700 0.116 0.000 2.504 97 N HA 0.258 4.997 4.740 -0.001 0.000 0.280 97 N C 0.769 176.384 175.510 0.174 0.000 1.052 97 N CA -0.289 52.837 53.050 0.126 0.000 0.887 97 N CB 2.213 40.773 38.487 0.123 0.000 1.323 97 N HN -0.047 nan 8.380 nan 0.000 0.509 98 V N 3.287 123.285 119.914 0.140 0.000 2.358 98 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 98 V C 2.378 178.585 176.094 0.188 0.000 1.047 98 V CA 1.528 63.930 62.300 0.169 0.000 1.035 98 V CB -0.618 31.276 31.823 0.117 0.000 0.658 98 V HN 0.737 nan 8.190 nan 0.000 0.452 99 N N 1.036 119.817 118.700 0.134 0.000 2.043 99 N HA -0.229 4.511 4.740 -0.001 0.000 0.193 99 N C 2.109 177.702 175.510 0.137 0.000 1.037 99 N CA 2.140 55.255 53.050 0.109 0.000 0.851 99 N CB -0.084 38.455 38.487 0.086 0.000 1.027 99 N HN 0.585 nan 8.380 nan 0.000 0.422 100 S N -0.240 115.571 115.700 0.186 0.000 2.420 100 S HA -0.173 4.296 4.470 -0.001 0.000 0.237 100 S C 1.828 176.599 174.600 0.286 0.000 1.023 100 S CA 0.799 59.142 58.200 0.239 0.000 0.991 100 S CB -0.749 62.602 63.200 0.251 0.000 0.792 100 S HN 0.488 nan 8.310 nan 0.000 0.488 101 F N 2.323 122.321 119.950 0.080 0.000 2.187 101 F HA 0.169 4.696 4.527 -0.001 0.000 0.295 101 F C 2.442 178.165 175.800 -0.128 0.000 1.091 101 F CA 1.137 59.038 58.000 -0.166 0.000 1.308 101 F CB -0.680 38.134 39.000 -0.310 0.000 1.030 101 F HN 0.182 nan 8.300 nan 0.000 0.487 102 Q N -0.140 119.509 119.800 -0.252 0.000 2.124 102 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 102 Q C 1.976 177.841 176.000 -0.225 0.000 0.977 102 Q CA 1.532 57.141 55.803 -0.324 0.000 0.850 102 Q CB -0.344 28.324 28.738 -0.117 0.000 0.901 102 Q HN 0.428 nan 8.270 nan 0.000 0.429 103 Q N -0.127 119.633 119.800 -0.066 0.000 2.437 103 Q HA -0.088 4.251 4.340 -0.001 0.000 0.210 103 Q C 2.075 178.132 176.000 0.094 0.000 0.972 103 Q CA 1.519 57.328 55.803 0.010 0.000 0.903 103 Q CB -0.321 28.497 28.738 0.134 0.000 0.967 103 Q HN 0.584 nan 8.270 nan 0.000 0.486 104 T N -2.686 111.906 114.554 0.064 0.000 2.929 104 T HA -0.105 4.245 4.350 -0.001 0.000 0.271 104 T C 1.784 176.519 174.700 0.058 0.000 1.085 104 T CA 1.561 63.755 62.100 0.157 0.000 1.125 104 T CB -0.333 68.567 68.868 0.053 0.000 0.874 104 T HN 0.127 nan 8.240 nan 0.000 0.494 105 T N 1.827 116.330 114.554 -0.084 0.000 2.777 105 T HA -0.044 4.305 4.350 -0.001 0.000 0.266 105 T C 1.817 176.467 174.700 -0.084 0.000 1.040 105 T CA 1.444 63.487 62.100 -0.094 0.000 1.141 105 T CB -0.264 68.520 68.868 -0.141 0.000 0.868 105 T HN 0.577 nan 8.240 nan 0.000 0.444 106 K N 0.105 120.413 120.400 -0.152 0.000 2.020 106 K HA -0.183 4.136 4.320 -0.001 0.000 0.212 106 K C 2.010 178.453 176.600 -0.262 0.000 1.050 106 K CA 1.745 57.857 56.287 -0.291 0.000 0.929 106 K CB -0.351 31.835 32.500 -0.523 0.000 0.714 106 K HN 0.462 nan 8.250 nan 0.000 0.443 107 W N 1.031 122.324 121.300 -0.013 0.000 2.425 107 W HA -0.001 4.659 4.660 -0.000 0.000 0.277 107 W C 1.928 178.444 176.519 -0.005 0.000 1.231 107 W CA 0.330 57.676 57.345 0.003 0.000 1.248 107 W CB -0.030 29.443 29.460 0.021 0.000 1.117 107 W HN 0.068 nan 8.180 nan 0.000 0.568 108 I N -0.221 120.450 120.570 0.168 0.000 2.406 108 I HA -0.206 3.963 4.170 -0.001 0.000 0.249 108 I C 1.767 177.909 176.117 0.042 0.000 1.122 108 I CA 1.049 62.405 61.300 0.093 0.000 1.431 108 I CB -0.677 37.358 38.000 0.058 0.000 1.087 108 I HN -0.131 nan 8.210 nan 0.000 0.424 109 D N 1.500 121.902 120.400 0.003 0.000 2.104 109 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 109 D C 1.706 177.998 176.300 -0.012 0.000 0.994 109 D CA 1.426 55.412 54.000 -0.023 0.000 0.830 109 D CB -0.416 40.348 40.800 -0.061 0.000 0.959 109 D HN 0.255 nan 8.370 nan 0.000 0.452 110 D N -0.164 120.230 120.400 -0.010 0.000 2.182 110 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 110 D C 2.167 178.495 176.300 0.047 0.000 0.986 110 D CA 0.366 54.373 54.000 0.011 0.000 0.847 110 D CB -0.111 40.706 40.800 0.028 0.000 0.942 110 D HN 0.124 nan 8.370 nan 0.000 0.467 111 V N 0.976 120.930 119.914 0.066 0.000 2.446 111 V HA -0.107 4.013 4.120 -0.001 0.000 0.244 111 V C 2.353 178.463 176.094 0.028 0.000 1.039 111 V CA 0.940 63.274 62.300 0.056 0.000 1.045 111 V CB -0.173 31.687 31.823 0.063 0.000 0.681 111 V HN 0.054 nan 8.190 nan 0.000 0.459 112 R N 0.439 120.951 120.500 0.019 0.000 2.127 112 R HA -0.113 4.227 4.340 -0.001 0.000 0.238 112 R C 2.218 178.519 176.300 0.002 0.000 1.134 112 R CA 1.696 57.801 56.100 0.007 0.000 0.975 112 R CB -1.484 28.817 30.300 0.001 0.000 0.865 112 R HN 0.515 nan 8.270 nan 0.000 0.447 113 T N 1.292 115.847 114.554 0.002 0.000 2.867 113 T HA -0.049 4.301 4.350 -0.001 0.000 0.268 113 T C 1.358 176.058 174.700 -0.000 0.000 1.057 113 T CA 1.033 63.132 62.100 -0.003 0.000 1.136 113 T CB 0.080 68.944 68.868 -0.008 0.000 0.874 113 T HN 0.274 nan 8.240 nan 0.000 0.466 114 E N 0.594 120.798 120.200 0.007 0.000 2.340 114 E HA 0.168 4.518 4.350 -0.001 0.000 0.194 114 E C 1.697 178.297 176.600 0.001 0.000 0.996 114 E CA 0.420 56.823 56.400 0.005 0.000 0.869 114 E CB 0.368 30.077 29.700 0.014 0.000 0.835 114 E HN 0.395 nan 8.360 nan 0.000 0.493 115 R N -0.923 119.579 120.500 0.002 0.000 2.551 115 R HA 0.177 4.517 4.340 -0.001 0.000 0.316 115 R C 1.059 177.358 176.300 -0.001 0.000 0.934 115 R CA 0.369 56.468 56.100 -0.001 0.000 1.117 115 R CB 1.359 31.657 30.300 -0.002 0.000 1.626 115 R HN 0.145 nan 8.270 nan 0.000 0.513 116 G N 1.412 110.212 108.800 0.000 0.000 2.634 116 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.318 116 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.318 116 G C 0.677 175.577 174.900 0.000 0.000 1.207 116 G CA 0.825 45.925 45.100 -0.001 0.000 0.987 116 G HN 0.277 nan 8.290 nan 0.000 0.547 117 S N 0.929 116.630 115.700 0.000 0.000 2.556 117 S HA 0.216 4.685 4.470 -0.001 0.000 0.216 117 S C 0.860 175.461 174.600 0.001 0.000 0.970 117 S CA 0.810 59.011 58.200 0.002 0.000 0.912 117 S CB 0.343 63.544 63.200 0.002 0.000 0.790 117 S HN 0.633 nan 8.310 nan 0.000 0.504 118 D N 2.182 122.581 120.400 -0.001 0.000 3.008 118 D HA 0.237 4.876 4.640 -0.001 0.000 0.242 118 D C -0.596 175.698 176.300 -0.008 0.000 1.222 118 D CA 0.110 54.109 54.000 -0.002 0.000 0.883 118 D CB -0.139 40.660 40.800 -0.002 0.000 1.110 118 D HN 0.041 nan 8.370 nan 0.000 0.455 119 V N 0.688 120.597 119.914 -0.009 0.000 3.077 119 V HA 0.360 4.479 4.120 -0.001 0.000 0.299 119 V C -1.189 174.895 176.094 -0.017 0.000 1.276 119 V CA -0.938 61.350 62.300 -0.020 0.000 0.993 119 V CB 2.055 33.868 31.823 -0.018 0.000 1.076 119 V HN 0.028 nan 8.190 nan 0.000 0.434 120 I N 6.421 126.973 120.570 -0.030 0.000 2.331 120 I HA 0.515 4.685 4.170 -0.001 0.000 0.292 120 I C -0.425 175.666 176.117 -0.044 0.000 0.998 120 I CA -0.256 61.029 61.300 -0.024 0.000 1.267 120 I CB 1.276 39.268 38.000 -0.013 0.000 1.386 120 I HN 0.378 nan 8.210 nan 0.000 0.476 121 I N 6.589 127.141 120.570 -0.030 0.000 2.509 121 I HA 0.453 4.623 4.170 -0.001 0.000 0.293 121 I C -0.575 175.522 176.117 -0.032 0.000 1.020 121 I CA -0.725 60.553 61.300 -0.036 0.000 1.088 121 I CB 2.170 40.168 38.000 -0.005 0.000 1.267 121 I HN 0.523 nan 8.210 nan 0.000 0.430 122 M N 7.314 126.874 119.600 -0.068 0.000 2.197 122 M HA 0.467 4.946 4.480 -0.001 0.000 0.301 122 M C -1.858 174.434 176.300 -0.013 0.000 0.987 122 M CA -0.576 54.688 55.300 -0.060 0.000 0.921 122 M CB 1.599 34.104 32.600 -0.158 0.000 1.569 122 M HN 0.464 nan 8.290 nan 0.000 0.431 123 L N 6.392 127.681 121.223 0.110 0.000 2.305 123 L HA 0.765 5.104 4.340 -0.001 0.000 0.281 123 L C -1.407 175.557 176.870 0.155 0.000 1.085 123 L CA -0.078 54.912 54.840 0.249 0.000 0.813 123 L CB 1.226 43.565 42.059 0.467 0.000 1.157 123 L HN 0.612 nan 8.230 nan 0.000 0.436 124 V N 4.320 124.308 119.914 0.123 0.000 2.525 124 V HA 0.561 4.680 4.120 -0.001 0.000 0.299 124 V C 0.404 176.308 176.094 -0.316 0.000 1.034 124 V CA -0.504 61.713 62.300 -0.138 0.000 0.863 124 V CB 1.506 33.239 31.823 -0.151 0.000 0.999 124 V HN 0.892 nan 8.190 nan 0.000 0.423 125 G N 3.396 111.878 108.800 -0.529 0.000 2.696 125 G HA2 0.261 4.220 3.960 -0.001 0.000 0.329 125 G HA3 0.261 4.220 3.960 -0.001 0.000 0.329 125 G C -0.230 174.382 174.900 -0.480 0.000 0.973 125 G CA -0.323 44.205 45.100 -0.953 0.000 1.257 125 G HN 0.652 nan 8.290 nan 0.000 0.456 126 N N 1.639 120.098 118.700 -0.402 0.000 2.463 126 N HA 0.231 4.971 4.740 -0.001 0.000 0.270 126 N C -0.020 175.423 175.510 -0.112 0.000 1.205 126 N CA -0.442 52.503 53.050 -0.174 0.000 0.974 126 N CB 0.410 38.840 38.487 -0.095 0.000 1.197 126 N HN 0.418 nan 8.380 nan 0.000 0.504 127 K N -0.177 120.191 120.400 -0.055 0.000 3.235 127 K HA -0.118 4.202 4.320 -0.001 0.000 0.273 127 K C 0.809 177.383 176.600 -0.043 0.000 1.183 127 K CA 0.670 56.935 56.287 -0.037 0.000 0.807 127 K CB -2.212 30.278 32.500 -0.017 0.000 1.297 127 K HN 0.852 nan 8.250 nan 0.000 0.508 128 T N -1.754 112.775 114.554 -0.042 0.000 2.962 128 T HA -0.158 4.191 4.350 -0.001 0.000 0.270 128 T C 1.457 176.106 174.700 -0.085 0.000 1.088 128 T CA 1.410 63.475 62.100 -0.059 0.000 1.127 128 T CB -0.196 68.635 68.868 -0.062 0.000 0.883 128 T HN 0.455 nan 8.240 nan 0.000 0.493 129 D N 1.769 122.119 120.400 -0.083 0.000 2.350 129 D HA -0.094 4.546 4.640 -0.001 0.000 0.216 129 D C 1.036 177.299 176.300 -0.060 0.000 0.968 129 D CA 0.461 54.408 54.000 -0.088 0.000 0.894 129 D CB -0.342 40.402 40.800 -0.094 0.000 0.909 129 D HN 0.446 nan 8.370 nan 0.000 0.520 130 L N 0.765 121.961 121.223 -0.045 0.000 3.029 130 L HA 0.391 4.730 4.340 -0.001 0.000 0.231 130 L C 1.809 178.664 176.870 -0.026 0.000 1.327 130 L CA -0.483 54.341 54.840 -0.027 0.000 1.166 130 L CB 0.630 42.682 42.059 -0.012 0.000 1.532 130 L HN -0.086 nan 8.230 nan 0.000 0.473 131 A N -0.496 122.302 122.820 -0.037 0.000 2.015 131 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 131 A C 1.818 179.389 177.584 -0.021 0.000 1.163 131 A CA 1.291 53.308 52.037 -0.033 0.000 0.646 131 A CB -0.119 18.852 19.000 -0.048 0.000 0.806 131 A HN 0.463 nan 8.150 nan 0.000 0.448 132 D N 0.090 120.478 120.400 -0.019 0.000 2.117 132 D HA -0.094 4.546 4.640 -0.001 0.000 0.197 132 D C 1.056 177.353 176.300 -0.005 0.000 0.987 132 D CA 1.221 55.213 54.000 -0.012 0.000 0.829 132 D CB -0.148 40.645 40.800 -0.011 0.000 0.961 132 D HN 0.226 nan 8.370 nan 0.000 0.460 133 K N 0.475 120.873 120.400 -0.002 0.000 2.469 133 K HA 0.108 4.427 4.320 -0.001 0.000 0.201 133 K C 0.448 177.053 176.600 0.009 0.000 1.028 133 K CA -0.214 56.076 56.287 0.005 0.000 1.170 133 K CB 0.131 32.636 32.500 0.008 0.000 0.874 133 K HN 0.016 nan 8.250 nan 0.000 0.507 134 R N 1.089 121.591 120.500 0.004 0.000 2.489 134 R HA -0.025 4.314 4.340 -0.001 0.000 0.287 134 R C 0.138 176.443 176.300 0.010 0.000 1.053 134 R CA 0.539 56.643 56.100 0.008 0.000 1.036 134 R CB 0.532 30.832 30.300 0.000 0.000 0.966 134 R HN 0.075 nan 8.270 nan 0.000 0.432 135 Q N 2.611 122.421 119.800 0.017 0.000 2.431 135 Q HA 0.148 4.488 4.340 -0.001 0.000 0.244 135 Q C 0.020 176.013 176.000 -0.012 0.000 0.880 135 Q CA 0.356 56.168 55.803 0.015 0.000 0.954 135 Q CB 0.780 29.540 28.738 0.036 0.000 1.105 135 Q HN 0.421 nan 8.270 nan 0.000 0.558 136 V N 2.899 122.793 119.914 -0.033 0.000 2.394 136 V HA 0.320 4.440 4.120 -0.001 0.000 0.282 136 V C 0.477 176.509 176.094 -0.104 0.000 1.031 136 V CA -0.599 61.613 62.300 -0.147 0.000 0.881 136 V CB 1.471 33.111 31.823 -0.305 0.000 0.982 136 V HN 0.240 nan 8.190 nan 0.000 0.451 137 S N 5.130 120.758 115.700 -0.120 0.000 2.645 137 S HA 0.448 4.917 4.470 -0.001 0.000 0.266 137 S C 1.036 175.603 174.600 -0.055 0.000 1.258 137 S CA -0.621 57.541 58.200 -0.063 0.000 0.990 137 S CB 0.828 63.999 63.200 -0.049 0.000 0.967 137 S HN 0.502 nan 8.310 nan 0.000 0.556 138 I N 0.405 120.980 120.570 0.007 0.000 2.439 138 I HA -0.088 4.082 4.170 -0.001 0.000 0.251 138 I C 2.343 178.445 176.117 -0.024 0.000 1.139 138 I CA 1.073 62.412 61.300 0.065 0.000 1.438 138 I CB -0.663 37.403 38.000 0.110 0.000 1.085 138 I HN 0.619 nan 8.210 nan 0.000 0.427 139 E N 1.422 121.598 120.200 -0.041 0.000 2.077 139 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 139 E C 2.027 178.564 176.600 -0.105 0.000 0.989 139 E CA 1.183 57.547 56.400 -0.061 0.000 0.800 139 E CB -0.176 29.504 29.700 -0.034 0.000 0.746 139 E HN 0.468 nan 8.360 nan 0.000 0.452 140 E N -0.275 119.856 120.200 -0.114 0.000 2.118 140 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 140 E C 2.139 178.659 176.600 -0.133 0.000 0.992 140 E CA 1.037 57.377 56.400 -0.100 0.000 0.804 140 E CB -0.272 29.341 29.700 -0.145 0.000 0.741 140 E HN 0.368 nan 8.360 nan 0.000 0.458 141 G N 1.261 109.868 108.800 -0.321 0.000 2.394 141 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.214 141 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.214 141 G C 1.317 175.625 174.900 -0.987 0.000 1.176 141 G CA 0.446 45.205 45.100 -0.568 0.000 0.786 141 G HN 0.170 nan 8.290 nan 0.000 0.533 142 E N -0.109 119.603 120.200 -0.813 0.000 2.110 142 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 142 E C 2.473 178.922 176.600 -0.251 0.000 0.988 142 E CA 0.582 56.676 56.400 -0.510 0.000 0.804 142 E CB -0.092 29.507 29.700 -0.169 0.000 0.745 142 E HN 0.373 nan 8.360 nan 0.000 0.458 143 R N 1.675 122.067 120.500 -0.179 0.000 2.070 143 R HA -0.174 4.165 4.340 -0.001 0.000 0.233 143 R C 2.264 178.520 176.300 -0.075 0.000 1.137 143 R CA 1.763 57.810 56.100 -0.089 0.000 0.945 143 R CB -0.101 30.166 30.300 -0.054 0.000 0.845 143 R HN -0.055 nan 8.270 nan 0.000 0.430 144 K N -0.094 120.265 120.400 -0.070 0.000 2.103 144 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 144 K C 1.936 178.508 176.600 -0.047 0.000 1.048 144 K CA 1.437 57.697 56.287 -0.044 0.000 0.930 144 K CB -0.159 32.341 32.500 -0.001 0.000 0.716 144 K HN 0.307 nan 8.250 nan 0.000 0.444 145 A N 1.528 124.302 122.820 -0.077 0.000 1.858 145 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 145 A C 2.050 179.640 177.584 0.009 0.000 1.190 145 A CA 1.916 53.953 52.037 0.000 0.000 0.617 145 A CB -0.551 18.471 19.000 0.036 0.000 0.827 145 A HN 0.389 nan 8.150 nan 0.000 0.443 146 K N -0.350 120.043 120.400 -0.012 0.000 2.097 146 K HA -0.226 4.093 4.320 -0.001 0.000 0.206 146 K C 1.984 178.581 176.600 -0.006 0.000 1.049 146 K CA 1.739 58.025 56.287 -0.001 0.000 0.933 146 K CB -0.132 32.363 32.500 -0.007 0.000 0.717 146 K HN 0.440 nan 8.250 nan 0.000 0.442 147 E N 0.954 121.143 120.200 -0.018 0.000 2.049 147 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 147 E C 1.368 177.959 176.600 -0.015 0.000 1.007 147 E CA 1.695 58.083 56.400 -0.020 0.000 0.809 147 E CB -0.108 29.574 29.700 -0.030 0.000 0.749 147 E HN 0.427 nan 8.360 nan 0.000 0.450 148 L N 0.379 121.595 121.223 -0.011 0.000 2.653 148 L HA 0.227 4.567 4.340 -0.001 0.000 0.231 148 L C 0.435 177.309 176.870 0.007 0.000 1.153 148 L CA -0.015 54.821 54.840 -0.005 0.000 0.933 148 L CB -0.755 41.300 42.059 -0.007 0.000 1.175 148 L HN 0.271 nan 8.230 nan 0.000 0.473 149 N N 1.481 120.187 118.700 0.009 0.000 2.696 149 N HA -0.165 4.574 4.740 -0.001 0.000 0.256 149 N C -0.682 174.843 175.510 0.025 0.000 1.031 149 N CA 0.297 53.357 53.050 0.016 0.000 0.730 149 N CB -0.221 38.272 38.487 0.010 0.000 0.894 149 N HN 0.284 nan 8.380 nan 0.000 0.544 150 V N -1.673 118.264 119.914 0.040 0.000 3.114 150 V HA 0.636 4.756 4.120 -0.001 0.000 0.308 150 V C 0.560 176.703 176.094 0.082 0.000 1.168 150 V CA -1.234 61.097 62.300 0.051 0.000 1.015 150 V CB 1.897 33.754 31.823 0.056 0.000 1.050 150 V HN 0.092 nan 8.190 nan 0.000 0.433 151 M N 2.525 122.169 119.600 0.073 0.000 2.226 151 M HA 0.512 4.992 4.480 -0.001 0.000 0.324 151 M C -0.748 175.665 176.300 0.189 0.000 1.112 151 M CA 0.430 55.786 55.300 0.094 0.000 1.176 151 M CB 0.546 33.165 32.600 0.031 0.000 1.430 151 M HN 0.774 nan 8.290 nan 0.000 0.462 152 F N 2.158 122.119 119.950 0.018 0.000 2.599 152 F HA 0.829 5.355 4.527 -0.000 0.000 0.311 152 F C -1.473 174.339 175.800 0.021 0.000 1.076 152 F CA -1.091 56.934 58.000 0.042 0.000 0.937 152 F CB 1.385 40.430 39.000 0.075 0.000 1.282 152 F HN 0.549 nan 8.300 nan 0.000 0.460 153 I N 3.669 123.601 120.570 -1.064 0.000 2.739 153 I HA 0.238 4.407 4.170 -0.001 0.000 0.288 153 I C -1.813 173.793 176.117 -0.852 0.000 1.582 153 I CA -0.267 60.571 61.300 -0.770 0.000 1.035 153 I CB 1.925 39.707 38.000 -0.364 0.000 1.432 153 I HN 0.685 nan 8.210 nan 0.000 0.444 154 E N 4.647 124.525 120.200 -0.537 0.000 2.242 154 E HA 0.611 4.960 4.350 -0.001 0.000 0.275 154 E C -0.804 175.735 176.600 -0.103 0.000 1.002 154 E CA -0.509 55.723 56.400 -0.279 0.000 0.841 154 E CB 2.066 31.721 29.700 -0.074 0.000 1.109 154 E HN 0.647 nan 8.360 nan 0.000 0.394 155 T N -1.606 112.912 114.554 -0.059 0.000 2.841 155 T HA 0.516 4.865 4.350 -0.001 0.000 0.296 155 T C -0.725 174.031 174.700 0.093 0.000 1.166 155 T CA -0.938 61.173 62.100 0.020 0.000 1.007 155 T CB 1.761 70.581 68.868 -0.081 0.000 1.253 155 T HN 0.238 nan 8.240 nan 0.000 0.511 156 S N -0.536 115.245 115.700 0.135 0.000 2.779 156 S HA 0.615 5.085 4.470 -0.001 0.000 0.293 156 S C 0.985 175.573 174.600 -0.020 0.000 1.150 156 S CA -0.136 58.087 58.200 0.037 0.000 1.057 156 S CB 0.717 63.935 63.200 0.030 0.000 1.021 156 S HN 1.171 nan 8.310 nan 0.000 0.485 157 A N 4.928 127.716 122.820 -0.054 0.000 2.014 157 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 157 A C 1.977 179.347 177.584 -0.357 0.000 1.163 157 A CA 1.208 53.217 52.037 -0.047 0.000 0.652 157 A CB -0.348 18.726 19.000 0.122 0.000 0.808 157 A HN 0.799 nan 8.150 nan 0.000 0.449 158 K N -0.258 119.715 120.400 -0.712 0.000 2.025 158 K HA -0.013 4.307 4.320 -0.001 0.000 0.207 158 K C 1.869 178.144 176.600 -0.542 0.000 1.049 158 K CA 1.181 56.701 56.287 -1.277 0.000 0.933 158 K CB -0.227 31.708 32.500 -0.941 0.000 0.714 158 K HN 0.356 nan 8.250 nan 0.000 0.438 159 A N -0.275 122.382 122.820 -0.270 0.000 2.178 159 A HA 0.212 4.532 4.320 -0.001 0.000 0.211 159 A C 1.352 178.916 177.584 -0.034 0.000 1.157 159 A CA 0.866 52.834 52.037 -0.116 0.000 0.780 159 A CB -0.165 18.796 19.000 -0.065 0.000 0.828 159 A HN 0.565 nan 8.150 nan 0.000 0.476 160 G N -1.906 106.875 108.800 -0.032 0.000 2.162 160 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 160 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 160 G C 0.114 175.050 174.900 0.061 0.000 0.976 160 G CA 0.385 45.497 45.100 0.020 0.000 0.655 160 G HN 0.968 nan 8.290 nan 0.000 0.533 161 Y N 1.111 121.386 120.300 -0.042 0.000 2.465 161 Y HA 0.349 4.899 4.550 -0.001 0.000 0.331 161 Y C 1.321 177.209 175.900 -0.020 0.000 1.102 161 Y CA 0.886 58.967 58.100 -0.032 0.000 1.358 161 Y CB 0.002 38.433 38.460 -0.049 0.000 1.213 161 Y HN 0.363 nan 8.280 nan 0.000 0.525 162 N N 2.405 120.681 118.700 -0.708 0.000 2.778 162 N HA -0.296 4.443 4.740 -0.001 0.000 0.249 162 N C 0.569 175.942 175.510 -0.227 0.000 1.069 162 N CA 0.573 53.252 53.050 -0.618 0.000 0.831 162 N CB -0.735 37.185 38.487 -0.945 0.000 1.142 162 N HN 0.492 nan 8.380 nan 0.000 0.573 163 V N -0.042 119.830 119.914 -0.070 0.000 2.407 163 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 163 V C 2.159 178.413 176.094 0.266 0.000 1.041 163 V CA 1.689 64.056 62.300 0.112 0.000 1.040 163 V CB -0.166 31.750 31.823 0.157 0.000 0.671 163 V HN 0.286 nan 8.190 nan 0.000 0.455 164 K N -0.480 120.033 120.400 0.188 0.000 2.025 164 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 164 K C 2.354 179.056 176.600 0.169 0.000 1.049 164 K CA 1.047 57.480 56.287 0.242 0.000 0.933 164 K CB -0.248 32.328 32.500 0.126 0.000 0.714 164 K HN 0.303 nan 8.250 nan 0.000 0.438 165 Q N 0.890 120.711 119.800 0.035 0.000 2.173 165 Q HA -0.211 4.129 4.340 -0.001 0.000 0.208 165 Q C 2.200 178.181 176.000 -0.032 0.000 0.989 165 Q CA 1.274 57.062 55.803 -0.026 0.000 0.872 165 Q CB -0.392 28.272 28.738 -0.123 0.000 0.909 165 Q HN 0.243 nan 8.270 nan 0.000 0.420 166 L N -0.228 120.966 121.223 -0.048 0.000 1.970 166 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 166 L C 2.060 178.810 176.870 -0.200 0.000 1.071 166 L CA 1.844 56.581 54.840 -0.171 0.000 0.751 166 L CB -0.976 40.919 42.059 -0.273 0.000 0.889 166 L HN 0.050 nan 8.230 nan 0.000 0.432 167 F N -0.098 119.762 119.950 -0.150 0.000 2.234 167 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 167 F C 2.758 178.518 175.800 -0.066 0.000 1.087 167 F CA 1.498 59.391 58.000 -0.179 0.000 1.340 167 F CB -0.597 38.149 39.000 -0.424 0.000 1.031 167 F HN 0.114 nan 8.300 nan 0.000 0.500 168 R N 0.691 121.279 120.500 0.147 0.000 2.096 168 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 168 R C 2.215 178.527 176.300 0.020 0.000 1.127 168 R CA 1.305 57.451 56.100 0.077 0.000 0.968 168 R CB -0.093 30.244 30.300 0.062 0.000 0.861 168 R HN 0.192 nan 8.270 nan 0.000 0.440 169 R N -0.510 119.984 120.500 -0.010 0.000 2.153 169 R HA -0.005 4.335 4.340 -0.001 0.000 0.218 169 R C 2.156 178.441 176.300 -0.025 0.000 1.072 169 R CA 0.864 56.948 56.100 -0.027 0.000 0.990 169 R CB 0.088 30.358 30.300 -0.050 0.000 0.889 169 R HN 0.096 nan 8.270 nan 0.000 0.452 170 V N 0.706 120.599 119.914 -0.035 0.000 2.453 170 V HA -0.132 3.988 4.120 -0.001 0.000 0.247 170 V C 2.251 178.382 176.094 0.061 0.000 1.048 170 V CA 1.837 64.132 62.300 -0.010 0.000 1.049 170 V CB -0.284 31.500 31.823 -0.064 0.000 0.672 170 V HN 0.351 nan 8.190 nan 0.000 0.457 171 A N -0.199 122.643 122.820 0.037 0.000 2.067 171 A HA 0.072 4.392 4.320 -0.001 0.000 0.219 171 A C 2.164 179.718 177.584 -0.049 0.000 1.158 171 A CA 1.485 53.502 52.037 -0.033 0.000 0.661 171 A CB -0.408 18.556 19.000 -0.060 0.000 0.801 171 A HN 0.550 nan 8.150 nan 0.000 0.452 172 A N -1.203 121.606 122.820 -0.018 0.000 2.251 172 A HA 0.537 4.856 4.320 -0.001 0.000 0.209 172 A C 1.541 179.125 177.584 0.000 0.000 1.187 172 A CA 0.928 52.953 52.037 -0.019 0.000 0.823 172 A CB -0.318 18.673 19.000 -0.015 0.000 0.846 172 A HN 0.980 nan 8.150 nan 0.000 0.486 173 A N -0.331 122.504 122.820 0.025 0.000 2.594 173 A HA 0.545 4.865 4.320 -0.001 0.000 0.287 173 A C 0.333 177.968 177.584 0.085 0.000 1.227 173 A CA -0.316 51.747 52.037 0.043 0.000 0.952 173 A CB -0.529 18.493 19.000 0.036 0.000 1.161 173 A HN 0.626 nan 8.150 nan 0.000 0.524 174 L N 0.000 121.279 121.223 0.093 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 174 L CA 0.000 54.941 54.840 0.168 0.000 0.813 174 L CB 0.000 42.189 42.059 0.216 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502