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 3hln_1_K DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQXXXX XXXXXXXXXX XCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.266 176.300 -0.057 0.000 2.045 18 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 18 D CB 0.000 40.813 40.800 0.022 0.000 0.688 19 I N 3.041 123.513 120.570 -0.163 0.000 2.286 19 I HA -0.120 4.051 4.170 0.002 0.000 0.248 19 I C 1.065 177.039 176.117 -0.238 0.000 1.115 19 I CA 1.673 62.807 61.300 -0.276 0.000 1.392 19 I CB -0.259 37.441 38.000 -0.500 0.000 1.065 19 I HN 0.563 nan 8.210 nan 0.000 0.418 20 Y N 0.172 120.473 120.300 0.001 0.000 2.337 20 Y HA -0.113 4.438 4.550 0.002 0.000 0.293 20 Y C 2.875 178.822 175.900 0.078 0.000 1.123 20 Y CA 1.157 59.288 58.100 0.051 0.000 1.201 20 Y CB -1.179 37.301 38.460 0.032 0.000 1.011 20 Y HN 0.299 nan 8.280 nan 0.000 0.545 21 S N 0.046 115.849 115.700 0.172 0.000 2.383 21 S HA -0.141 4.330 4.470 0.002 0.000 0.227 21 S C 2.012 176.673 174.600 0.102 0.000 1.026 21 S CA 0.690 58.957 58.200 0.111 0.000 0.981 21 S CB -0.212 63.021 63.200 0.054 0.000 0.818 21 S HN 0.258 nan 8.310 nan 0.000 0.472 22 R N 1.253 121.795 120.500 0.069 0.000 2.075 22 R HA 0.219 4.560 4.340 0.002 0.000 0.232 22 R C 2.330 178.679 176.300 0.082 0.000 1.126 22 R CA 0.861 56.994 56.100 0.055 0.000 0.963 22 R CB -1.244 29.064 30.300 0.013 0.000 0.858 22 R HN 0.446 nan 8.270 nan 0.000 0.435 23 L N 0.518 121.806 121.223 0.108 0.000 2.201 23 L HA -0.134 4.207 4.340 0.002 0.000 0.212 23 L C 2.202 179.182 176.870 0.183 0.000 1.105 23 L CA 0.358 55.289 54.840 0.153 0.000 0.775 23 L CB -0.289 41.914 42.059 0.240 0.000 0.913 23 L HN 0.081 nan 8.230 nan 0.000 0.440 24 L N -0.101 121.243 121.223 0.201 0.000 2.265 24 L HA -0.189 4.152 4.340 0.002 0.000 0.215 24 L C 2.451 179.440 176.870 0.198 0.000 1.117 24 L CA 1.571 56.541 54.840 0.217 0.000 0.782 24 L CB -0.578 41.617 42.059 0.226 0.000 0.914 24 L HN 0.105 nan 8.230 nan 0.000 0.441 25 K N -0.182 120.314 120.400 0.160 0.000 2.147 25 K HA -0.095 4.226 4.320 0.002 0.000 0.205 25 K C 1.364 178.027 176.600 0.105 0.000 1.049 25 K CA 0.848 57.212 56.287 0.128 0.000 0.936 25 K CB -0.285 32.273 32.500 0.096 0.000 0.722 25 K HN 0.376 nan 8.250 nan 0.000 0.446 26 E N 0.913 121.178 120.200 0.108 0.000 2.416 26 E HA 0.013 4.364 4.350 0.002 0.000 0.189 26 E C -0.298 176.390 176.600 0.145 0.000 1.091 26 E CA -0.114 56.345 56.400 0.099 0.000 0.889 26 E CB -0.208 29.534 29.700 0.071 0.000 1.015 26 E HN 0.205 nan 8.360 nan 0.000 0.479 27 R N -0.404 120.188 120.500 0.153 0.000 3.333 27 R HA -0.142 4.199 4.340 0.002 0.000 0.256 27 R C -0.620 175.811 176.300 0.218 0.000 1.010 27 R CA 0.276 56.476 56.100 0.167 0.000 0.680 27 R CB -2.300 28.087 30.300 0.145 0.000 1.102 27 R HN -0.062 nan 8.270 nan 0.000 0.440 28 V N 2.007 122.040 119.914 0.199 0.000 2.417 28 V HA 0.550 4.671 4.120 0.002 0.000 0.291 28 V C 0.566 176.746 176.094 0.144 0.000 1.024 28 V CA -0.508 61.899 62.300 0.179 0.000 0.861 28 V CB 1.969 33.888 31.823 0.161 0.000 0.985 28 V HN 0.184 nan 8.190 nan 0.000 0.436 29 I N 4.186 124.792 120.570 0.061 0.000 2.646 29 I HA 0.563 4.734 4.170 0.002 0.000 0.299 29 I C -1.117 174.974 176.117 -0.044 0.000 1.036 29 I CA -0.507 60.848 61.300 0.091 0.000 1.074 29 I CB 2.361 40.419 38.000 0.096 0.000 1.258 29 I HN 0.387 nan 8.210 nan 0.000 0.430 30 F N 5.024 125.054 119.950 0.132 0.000 2.508 30 F HA 0.480 5.008 4.527 0.002 0.000 0.325 30 F C -0.489 175.349 175.800 0.063 0.000 1.090 30 F CA -0.805 57.268 58.000 0.121 0.000 0.945 30 F CB 1.819 40.847 39.000 0.047 0.000 1.156 30 F HN 0.111 nan 8.300 nan 0.000 0.463 31 L N 3.550 124.930 121.223 0.263 0.000 2.316 31 L HA 0.608 4.949 4.340 0.002 0.000 0.280 31 L C -0.929 176.046 176.870 0.175 0.000 1.006 31 L CA -0.020 54.922 54.840 0.170 0.000 0.836 31 L CB 0.476 42.614 42.059 0.131 0.000 1.221 31 L HN 0.636 nan 8.230 nan 0.000 0.418 32 T N 3.189 117.815 114.554 0.120 0.000 2.886 32 T HA 0.790 5.141 4.350 0.002 0.000 0.292 32 T C 0.061 174.796 174.700 0.059 0.000 1.012 32 T CA 0.039 62.196 62.100 0.094 0.000 0.982 32 T CB 1.768 70.673 68.868 0.062 0.000 1.018 32 T HN 1.117 nan 8.240 nan 0.000 0.451 33 G N 2.538 111.373 108.800 0.058 0.000 2.693 33 G HA2 -0.149 3.812 3.960 0.002 0.000 0.226 33 G HA3 -0.149 3.812 3.960 0.002 0.000 0.226 33 G C -0.699 174.228 174.900 0.044 0.000 1.354 33 G CA -0.938 44.188 45.100 0.044 0.000 0.873 33 G HN 0.767 nan 8.290 nan 0.000 0.562 34 Q N -1.063 118.758 119.800 0.034 0.000 2.354 34 Q HA 0.239 4.580 4.340 0.002 0.000 0.310 34 Q C 0.810 176.828 176.000 0.030 0.000 1.104 34 Q CA 0.369 56.190 55.803 0.029 0.000 0.968 34 Q CB 0.658 29.409 28.738 0.021 0.000 1.251 34 Q HN 0.892 nan 8.270 nan 0.000 0.411 35 V N 3.170 123.098 119.914 0.025 0.000 2.184 35 V HA 0.060 4.181 4.120 0.002 0.000 0.262 35 V C 0.590 176.687 176.094 0.004 0.000 1.209 35 V CA -0.439 61.875 62.300 0.023 0.000 1.070 35 V CB 0.020 31.860 31.823 0.029 0.000 1.244 35 V HN 0.632 nan 8.190 nan 0.000 0.477 36 E N 1.226 121.427 120.200 0.001 0.000 2.267 36 E HA 0.199 4.550 4.350 0.002 0.000 0.258 36 E C 0.251 176.821 176.600 -0.050 0.000 1.074 36 E CA -0.430 55.955 56.400 -0.025 0.000 0.915 36 E CB 1.177 30.868 29.700 -0.015 0.000 1.186 36 E HN 0.209 nan 8.360 nan 0.000 0.439 37 D N -0.097 120.224 120.400 -0.131 0.000 2.116 37 D HA -0.182 4.459 4.640 0.002 0.000 0.193 37 D C 1.684 177.880 176.300 -0.174 0.000 0.998 37 D CA 1.469 55.346 54.000 -0.205 0.000 0.836 37 D CB -0.082 40.502 40.800 -0.360 0.000 0.951 37 D HN 0.443 nan 8.370 nan 0.000 0.449 38 H N -0.447 118.629 119.070 0.009 0.000 2.363 38 H HA -0.024 4.533 4.556 0.002 0.000 0.301 38 H C 2.229 177.562 175.328 0.009 0.000 1.074 38 H CA 1.473 57.526 56.048 0.008 0.000 1.354 38 H CB -0.431 29.334 29.762 0.004 0.000 1.397 38 H HN 0.289 nan 8.280 nan 0.000 0.516 39 M N 0.486 120.155 119.600 0.115 0.000 2.159 39 M HA 0.066 4.547 4.480 0.002 0.000 0.263 39 M C 2.481 178.815 176.300 0.056 0.000 1.063 39 M CA 1.914 57.253 55.300 0.066 0.000 1.110 39 M CB -0.594 32.033 32.600 0.045 0.000 1.374 39 M HN 0.062 nan 8.290 nan 0.000 0.411 40 A N 0.773 123.622 122.820 0.047 0.000 1.933 40 A HA -0.172 4.149 4.320 0.002 0.000 0.218 40 A C 2.292 179.909 177.584 0.054 0.000 1.175 40 A CA 2.020 54.084 52.037 0.045 0.000 0.628 40 A CB -1.134 17.881 19.000 0.026 0.000 0.814 40 A HN 0.684 nan 8.150 nan 0.000 0.444 41 N N 0.055 118.790 118.700 0.059 0.000 2.084 41 N HA -0.140 4.601 4.740 0.002 0.000 0.190 41 N C 1.619 177.169 175.510 0.067 0.000 1.030 41 N CA 1.567 54.658 53.050 0.069 0.000 0.849 41 N CB -0.483 38.059 38.487 0.092 0.000 1.012 41 N HN 0.277 nan 8.380 nan 0.000 0.423 42 L N 1.388 122.649 121.223 0.064 0.000 2.043 42 L HA -0.050 4.291 4.340 0.002 0.000 0.212 42 L C 2.234 179.138 176.870 0.056 0.000 1.075 42 L CA 1.263 56.132 54.840 0.049 0.000 0.752 42 L CB -0.617 41.461 42.059 0.031 0.000 0.891 42 L HN 0.242 nan 8.230 nan 0.000 0.432 43 I N -2.092 118.515 120.570 0.062 0.000 2.202 43 I HA -0.261 3.910 4.170 0.002 0.000 0.242 43 I C 2.285 178.449 176.117 0.077 0.000 1.091 43 I CA 1.015 62.358 61.300 0.072 0.000 1.368 43 I CB -0.332 37.711 38.000 0.072 0.000 1.058 43 I HN 0.037 nan 8.210 nan 0.000 0.410 44 V N 1.200 121.159 119.914 0.076 0.000 2.407 44 V HA -0.274 3.847 4.120 0.002 0.000 0.248 44 V C 2.716 178.864 176.094 0.090 0.000 1.055 44 V CA 1.913 64.262 62.300 0.083 0.000 1.049 44 V CB -0.954 30.919 31.823 0.083 0.000 0.662 44 V HN 0.482 nan 8.190 nan 0.000 0.455 45 A N -0.895 121.976 122.820 0.085 0.000 1.933 45 A HA -0.266 4.055 4.320 0.002 0.000 0.218 45 A C 2.179 179.835 177.584 0.119 0.000 1.175 45 A CA 1.855 53.945 52.037 0.089 0.000 0.628 45 A CB -0.377 18.660 19.000 0.061 0.000 0.814 45 A HN 0.626 nan 8.150 nan 0.000 0.444 46 Q N -0.917 118.951 119.800 0.114 0.000 1.990 46 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 46 Q C 2.242 178.352 176.000 0.184 0.000 0.980 46 Q CA 1.695 57.596 55.803 0.164 0.000 0.832 46 Q CB -0.296 28.523 28.738 0.135 0.000 0.897 46 Q HN 0.674 nan 8.270 nan 0.000 0.427 47 M N 0.368 120.037 119.600 0.115 0.000 2.143 47 M HA -0.246 4.236 4.480 0.002 0.000 0.258 47 M C 2.131 178.462 176.300 0.052 0.000 1.071 47 M CA 1.440 56.780 55.300 0.067 0.000 1.088 47 M CB -0.369 32.256 32.600 0.041 0.000 1.360 47 M HN 0.248 nan 8.290 nan 0.000 0.404 48 L N -1.275 119.999 121.223 0.085 0.000 2.056 48 L HA -0.199 4.142 4.340 0.002 0.000 0.207 48 L C 2.465 179.390 176.870 0.092 0.000 1.078 48 L CA 1.084 55.966 54.840 0.071 0.000 0.749 48 L CB -0.622 41.498 42.059 0.102 0.000 0.901 48 L HN 0.222 nan 8.230 nan 0.000 0.433 49 F N 0.796 120.754 119.950 0.014 0.000 2.102 49 F HA -0.237 4.291 4.527 0.002 0.000 0.298 49 F C 2.179 177.984 175.800 0.008 0.000 1.105 49 F CA 1.575 59.584 58.000 0.016 0.000 1.239 49 F CB -0.317 38.700 39.000 0.028 0.000 0.991 49 F HN -0.129 nan 8.300 nan 0.000 0.474 50 L N 0.201 121.348 121.223 -0.127 0.000 2.042 50 L HA -0.237 4.104 4.340 0.002 0.000 0.210 50 L C 2.575 179.314 176.870 -0.218 0.000 1.076 50 L CA 2.006 56.714 54.840 -0.221 0.000 0.749 50 L CB -0.980 41.060 42.059 -0.032 0.000 0.893 50 L HN 0.278 nan 8.230 nan 0.000 0.432 51 E N 0.511 120.623 120.200 -0.148 0.000 2.085 51 E HA -0.272 4.079 4.350 0.002 0.000 0.194 51 E C 2.180 178.683 176.600 -0.161 0.000 0.994 51 E CA 1.319 57.631 56.400 -0.147 0.000 0.801 51 E CB -0.011 29.603 29.700 -0.143 0.000 0.743 51 E HN 0.474 nan 8.360 nan 0.000 0.453 52 A N 0.464 123.178 122.820 -0.177 0.000 2.019 52 A HA -0.189 4.132 4.320 0.002 0.000 0.219 52 A C 1.949 179.399 177.584 -0.224 0.000 1.164 52 A CA 1.656 53.593 52.037 -0.166 0.000 0.644 52 A CB -0.349 18.581 19.000 -0.116 0.000 0.805 52 A HN 0.279 nan 8.150 nan 0.000 0.449 53 E N -0.658 119.330 120.200 -0.353 0.000 2.086 53 E HA -0.016 4.335 4.350 0.002 0.000 0.190 53 E C -0.025 176.466 176.600 -0.180 0.000 0.975 53 E CA 0.853 57.058 56.400 -0.326 0.000 0.813 53 E CB 0.190 29.592 29.700 -0.496 0.000 0.768 53 E HN 0.485 nan 8.360 nan 0.000 0.457 54 N N -1.118 117.487 118.700 -0.158 0.000 3.049 54 N HA 0.082 4.823 4.740 0.002 0.000 0.241 54 N C -2.588 172.863 175.510 -0.098 0.000 1.323 54 N CA -1.084 51.904 53.050 -0.103 0.000 0.824 54 N CB 1.407 39.848 38.487 -0.075 0.000 1.557 54 N HN -0.169 nan 8.380 nan 0.000 0.612 55 P HA -0.047 nan 4.420 nan 0.000 0.223 55 P C 0.526 177.775 177.300 -0.086 0.000 1.151 55 P CA 1.066 64.106 63.100 -0.099 0.000 0.787 55 P CB 0.769 32.412 31.700 -0.096 0.000 0.788 56 E N 0.196 120.356 120.200 -0.067 0.000 2.051 56 E HA -0.048 4.303 4.350 0.002 0.000 0.189 56 E C 1.004 177.572 176.600 -0.055 0.000 0.979 56 E CA 0.480 56.847 56.400 -0.056 0.000 0.803 56 E CB -0.135 29.541 29.700 -0.040 0.000 0.761 56 E HN 0.204 nan 8.360 nan 0.000 0.451 57 K N 1.863 122.234 120.400 -0.048 0.000 2.401 57 K HA -0.010 4.311 4.320 0.002 0.000 0.278 57 K C -0.593 175.972 176.600 -0.059 0.000 1.018 57 K CA -0.292 55.976 56.287 -0.032 0.000 0.981 57 K CB 0.610 33.103 32.500 -0.011 0.000 0.933 57 K HN -0.131 nan 8.250 nan 0.000 0.477 58 D N 2.425 122.781 120.400 -0.074 0.000 2.360 58 D HA 0.178 4.819 4.640 0.002 0.000 0.242 58 D C -0.053 176.101 176.300 -0.243 0.000 1.184 58 D CA 0.172 54.047 54.000 -0.208 0.000 0.930 58 D CB 0.606 41.191 40.800 -0.358 0.000 1.161 58 D HN 0.343 nan 8.370 nan 0.000 0.447 59 I N 1.283 121.649 120.570 -0.339 0.000 2.406 59 I HA 0.177 4.348 4.170 0.002 0.000 0.290 59 I C -0.858 175.040 176.117 -0.364 0.000 0.999 59 I CA -0.814 60.354 61.300 -0.221 0.000 1.124 59 I CB 1.022 38.952 38.000 -0.117 0.000 1.289 59 I HN 0.160 nan 8.210 nan 0.000 0.441 60 Y N 6.526 126.799 120.300 -0.045 0.000 2.504 60 Y HA 0.353 4.904 4.550 0.002 0.000 0.339 60 Y C -0.222 175.579 175.900 -0.165 0.000 0.974 60 Y CA -0.714 57.315 58.100 -0.119 0.000 1.232 60 Y CB 1.095 39.488 38.460 -0.111 0.000 1.108 60 Y HN 0.370 nan 8.280 nan 0.000 0.509 61 L N 5.239 126.407 121.223 -0.092 0.000 2.259 61 L HA 0.371 4.712 4.340 0.002 0.000 0.288 61 L C -1.360 175.425 176.870 -0.141 0.000 1.051 61 L CA -0.849 53.945 54.840 -0.077 0.000 0.824 61 L CB -0.442 41.594 42.059 -0.038 0.000 1.206 61 L HN 0.390 nan 8.230 nan 0.000 0.429 62 Y N 5.912 126.106 120.300 -0.178 0.000 2.452 62 Y HA 0.359 4.910 4.550 0.002 0.000 0.348 62 Y C 0.351 176.275 175.900 0.040 0.000 0.985 62 Y CA -0.004 58.032 58.100 -0.107 0.000 1.214 62 Y CB 0.467 38.755 38.460 -0.287 0.000 1.136 62 Y HN 0.440 nan 8.280 nan 0.000 0.523 63 I N 4.112 124.784 120.570 0.170 0.000 2.315 63 I HA 0.172 4.343 4.170 0.002 0.000 0.291 63 I C -0.126 176.100 176.117 0.182 0.000 1.006 63 I CA -0.373 61.023 61.300 0.159 0.000 1.265 63 I CB 0.898 38.962 38.000 0.105 0.000 1.387 63 I HN 0.566 nan 8.210 nan 0.000 0.475 64 N N 4.918 123.726 118.700 0.179 0.000 2.707 64 N HA 0.248 4.989 4.740 0.002 0.000 0.249 64 N C -1.489 174.091 175.510 0.117 0.000 1.299 64 N CA -0.179 52.961 53.050 0.149 0.000 0.769 64 N CB 1.155 39.738 38.487 0.161 0.000 1.236 64 N HN 0.561 nan 8.380 nan 0.000 0.524 65 S N 1.993 117.756 115.700 0.105 0.000 2.546 65 S HA 0.655 5.126 4.470 0.002 0.000 0.274 65 S C -2.538 172.113 174.600 0.084 0.000 1.121 65 S CA -1.167 57.086 58.200 0.088 0.000 0.887 65 S CB 1.821 65.073 63.200 0.086 0.000 1.094 65 S HN 0.282 nan 8.310 nan 0.000 0.474 66 P HA 0.347 nan 4.420 nan 0.000 0.261 66 P C 0.763 178.094 177.300 0.052 0.000 1.268 66 P CA 0.695 63.837 63.100 0.070 0.000 0.833 66 P CB -0.041 31.696 31.700 0.062 0.000 1.231 67 G N -1.264 107.566 108.800 0.049 0.000 2.396 67 G HA2 0.343 4.304 3.960 0.002 0.000 0.254 67 G HA3 0.343 4.304 3.960 0.002 0.000 0.254 67 G C -0.352 174.560 174.900 0.020 0.000 1.248 67 G CA -0.237 44.884 45.100 0.034 0.000 1.033 67 G HN 0.577 nan 8.290 nan 0.000 0.502 68 G N -2.829 105.972 108.800 0.001 0.000 2.339 68 G HA2 0.514 4.475 3.960 0.002 0.000 0.275 68 G HA3 0.514 4.475 3.960 0.002 0.000 0.275 68 G C -0.207 174.675 174.900 -0.029 0.000 1.323 68 G CA 0.520 45.615 45.100 -0.008 0.000 0.927 68 G HN 1.968 nan 8.290 nan 0.000 0.486 69 V N 1.169 121.064 119.914 -0.032 0.000 2.726 69 V HA -0.031 4.090 4.120 0.002 0.000 0.304 69 V C 2.064 178.119 176.094 -0.066 0.000 1.115 69 V CA 1.270 63.541 62.300 -0.047 0.000 1.264 69 V CB 0.647 32.441 31.823 -0.048 0.000 0.867 69 V HN 0.676 nan 8.190 nan 0.000 0.498 70 I N 3.845 124.364 120.570 -0.085 0.000 2.286 70 I HA -0.182 3.989 4.170 0.002 0.000 0.245 70 I C 2.532 178.585 176.117 -0.107 0.000 1.104 70 I CA 1.839 63.063 61.300 -0.126 0.000 1.397 70 I CB 0.051 37.965 38.000 -0.144 0.000 1.072 70 I HN 1.022 nan 8.210 nan 0.000 0.417 71 T N -0.757 113.750 114.554 -0.078 0.000 2.788 71 T HA -0.123 4.228 4.350 0.002 0.000 0.268 71 T C 1.889 176.565 174.700 -0.041 0.000 1.044 71 T CA 1.029 63.095 62.100 -0.058 0.000 1.139 71 T CB -0.610 68.228 68.868 -0.051 0.000 0.867 71 T HN 0.364 nan 8.240 nan 0.000 0.454 72 A N 2.034 124.828 122.820 -0.044 0.000 1.855 72 A HA 0.279 4.600 4.320 0.002 0.000 0.215 72 A C 2.802 180.387 177.584 0.002 0.000 1.191 72 A CA 1.642 53.663 52.037 -0.026 0.000 0.613 72 A CB -1.666 17.314 19.000 -0.035 0.000 0.829 72 A HN 0.603 nan 8.150 nan 0.000 0.442 73 G N -0.784 108.008 108.800 -0.013 0.000 2.469 73 G HA2 -0.245 3.716 3.960 0.002 0.000 0.219 73 G HA3 -0.245 3.716 3.960 0.002 0.000 0.219 73 G C 1.467 176.403 174.900 0.059 0.000 1.150 73 G CA 1.399 46.507 45.100 0.013 0.000 0.763 73 G HN 0.354 nan 8.290 nan 0.000 0.561 74 M N 1.849 121.452 119.600 0.004 0.000 2.394 74 M HA -0.020 4.461 4.480 0.002 0.000 0.264 74 M C 2.869 179.257 176.300 0.146 0.000 1.073 74 M CA 1.408 56.750 55.300 0.071 0.000 1.111 74 M CB -0.806 31.779 32.600 -0.025 0.000 1.401 74 M HN 0.456 nan 8.290 nan 0.000 0.448 75 S N 0.620 116.373 115.700 0.088 0.000 2.383 75 S HA -0.066 4.406 4.470 0.002 0.000 0.227 75 S C 1.924 176.592 174.600 0.113 0.000 1.026 75 S CA 0.813 59.065 58.200 0.087 0.000 0.981 75 S CB -0.690 62.540 63.200 0.051 0.000 0.818 75 S HN 0.471 nan 8.310 nan 0.000 0.472 76 I N 0.230 120.872 120.570 0.121 0.000 2.202 76 I HA -0.106 4.065 4.170 0.002 0.000 0.242 76 I C 2.554 178.761 176.117 0.150 0.000 1.091 76 I CA 1.772 63.145 61.300 0.122 0.000 1.368 76 I CB -0.629 37.441 38.000 0.116 0.000 1.058 76 I HN 0.295 nan 8.210 nan 0.000 0.410 77 Y N 2.166 122.524 120.300 0.096 0.000 2.081 77 Y HA -0.362 4.189 4.550 0.002 0.000 0.280 77 Y C 2.152 178.116 175.900 0.107 0.000 1.163 77 Y CA 2.133 60.305 58.100 0.120 0.000 1.135 77 Y CB -0.333 38.260 38.460 0.222 0.000 0.970 77 Y HN 0.172 nan 8.280 nan 0.000 0.498 78 D N -1.004 119.500 120.400 0.174 0.000 2.178 78 D HA -0.119 4.522 4.640 0.002 0.000 0.202 78 D C 2.175 178.524 176.300 0.081 0.000 0.974 78 D CA 1.733 55.783 54.000 0.084 0.000 0.841 78 D CB -0.375 40.518 40.800 0.155 0.000 0.953 78 D HN 0.392 nan 8.370 nan 0.000 0.478 79 T N 0.583 115.202 114.554 0.110 0.000 2.708 79 T HA -0.153 4.198 4.350 0.002 0.000 0.266 79 T C 2.094 176.835 174.700 0.069 0.000 1.037 79 T CA 1.009 63.202 62.100 0.155 0.000 1.146 79 T CB -0.158 68.783 68.868 0.122 0.000 0.865 79 T HN 0.147 nan 8.240 nan 0.000 0.435 80 M N 0.656 120.246 119.600 -0.017 0.000 2.115 80 M HA -0.220 4.261 4.480 0.002 0.000 0.258 80 M C 2.656 178.896 176.300 -0.100 0.000 1.071 80 M CA 1.831 57.081 55.300 -0.083 0.000 1.100 80 M CB -0.493 32.029 32.600 -0.130 0.000 1.292 80 M HN 0.086 nan 8.290 nan 0.000 0.415 81 Q N -0.279 119.427 119.800 -0.157 0.000 2.096 81 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 81 Q C 1.765 177.788 176.000 0.038 0.000 0.982 81 Q CA 1.804 57.547 55.803 -0.100 0.000 0.850 81 Q CB -0.554 28.088 28.738 -0.159 0.000 0.901 81 Q HN 0.500 nan 8.270 nan 0.000 0.422 82 F N 1.297 121.199 119.950 -0.080 0.000 2.075 82 F HA -0.044 4.484 4.527 0.002 0.000 0.297 82 F C 0.938 176.715 175.800 -0.040 0.000 1.113 82 F CA 0.432 58.406 58.000 -0.043 0.000 1.218 82 F CB -0.627 38.358 39.000 -0.024 0.000 0.984 82 F HN 0.062 nan 8.300 nan 0.000 0.472 83 I N 0.141 120.505 120.570 -0.343 0.000 2.754 83 I HA 0.045 4.216 4.170 0.002 0.000 0.285 83 I C 1.509 177.462 176.117 -0.274 0.000 1.166 83 I CA -0.283 60.731 61.300 -0.478 0.000 1.417 83 I CB 0.708 38.526 38.000 -0.304 0.000 1.382 83 I HN 0.170 nan 8.210 nan 0.000 0.588 84 K N 3.845 124.088 120.400 -0.261 0.000 2.097 84 K HA 0.132 4.453 4.320 0.002 0.000 0.205 84 K C -1.511 175.011 176.600 -0.131 0.000 1.050 84 K CA 0.218 56.407 56.287 -0.164 0.000 0.938 84 K CB -0.972 31.441 32.500 -0.144 0.000 0.718 84 K HN 0.585 nan 8.250 nan 0.000 0.442 85 P HA -0.051 nan 4.420 nan 0.000 0.266 85 P C -1.124 176.101 177.300 -0.125 0.000 1.195 85 P CA 0.340 63.367 63.100 -0.123 0.000 0.768 85 P CB 0.407 32.032 31.700 -0.124 0.000 0.838 86 D N 1.388 121.713 120.400 -0.126 0.000 2.351 86 D HA 0.101 4.742 4.640 0.002 0.000 0.251 86 D C -0.247 175.946 176.300 -0.178 0.000 1.137 86 D CA 0.183 54.104 54.000 -0.132 0.000 0.879 86 D CB 0.853 41.583 40.800 -0.116 0.000 1.181 86 D HN -0.002 nan 8.370 nan 0.000 0.448 87 V N 2.547 122.367 119.914 -0.155 0.000 2.294 87 V HA 0.062 4.183 4.120 0.002 0.000 0.272 87 V C 0.606 176.603 176.094 -0.163 0.000 1.027 87 V CA -0.565 61.634 62.300 -0.169 0.000 0.823 87 V CB 1.114 32.866 31.823 -0.118 0.000 1.030 87 V HN 0.426 nan 8.190 nan 0.000 0.457 88 S N 4.653 120.211 115.700 -0.237 0.000 2.405 88 S HA 0.271 4.742 4.470 0.002 0.000 0.291 88 S C 0.640 175.204 174.600 -0.059 0.000 1.137 88 S CA -0.517 57.612 58.200 -0.119 0.000 1.061 88 S CB 0.108 63.239 63.200 -0.116 0.000 1.001 88 S HN 0.941 nan 8.310 nan 0.000 0.507 89 T N 3.749 118.284 114.554 -0.030 0.000 2.869 89 T HA 0.590 4.941 4.350 0.002 0.000 0.295 89 T C -0.073 174.639 174.700 0.020 0.000 0.987 89 T CA -0.598 61.484 62.100 -0.031 0.000 1.109 89 T CB 0.225 69.076 68.868 -0.029 0.000 0.932 89 T HN 0.530 nan 8.240 nan 0.000 0.518 90 I N 2.343 122.868 120.570 -0.075 0.000 2.478 90 I HA 0.327 4.498 4.170 0.002 0.000 0.287 90 I C -0.064 176.058 176.117 0.008 0.000 1.042 90 I CA -0.957 60.304 61.300 -0.065 0.000 1.067 90 I CB 1.829 39.573 38.000 -0.427 0.000 1.233 90 I HN 0.794 nan 8.210 nan 0.000 0.431 91 C N 8.994 128.346 119.300 0.086 0.000 2.388 91 C HA 0.786 5.247 4.460 0.002 0.000 0.362 91 C C 0.158 175.237 174.990 0.148 0.000 1.266 91 C CA -0.437 58.650 59.018 0.115 0.000 2.028 91 C CB 0.000 27.799 27.740 0.099 0.000 2.440 91 C HN 0.839 nan 8.230 nan 0.000 0.547 92 M N 5.943 125.648 119.600 0.174 0.000 2.501 92 M HA 0.644 5.125 4.480 0.002 0.000 0.293 92 M C 0.546 176.923 176.300 0.128 0.000 1.192 92 M CA 0.385 55.782 55.300 0.162 0.000 0.886 92 M CB 1.598 34.328 32.600 0.217 0.000 1.710 92 M HN 1.099 nan 8.290 nan 0.000 0.457 93 G N 2.274 111.129 108.800 0.092 0.000 4.610 93 G HA2 -0.305 3.656 3.960 0.002 0.000 0.323 93 G HA3 -0.305 3.656 3.960 0.002 0.000 0.323 93 G C -0.241 174.699 174.900 0.067 0.000 1.377 93 G CA 1.039 46.180 45.100 0.069 0.000 1.023 93 G HN 1.329 nan 8.290 nan 0.000 0.755 94 Q N -0.911 118.941 119.800 0.088 0.000 2.590 94 Q HA 0.704 5.045 4.340 0.002 0.000 0.295 94 Q C -1.131 174.937 176.000 0.114 0.000 0.973 94 Q CA -0.402 55.463 55.803 0.103 0.000 0.768 94 Q CB 1.804 30.610 28.738 0.112 0.000 1.479 94 Q HN 2.084 nan 8.270 nan 0.000 0.419 95 A N 0.608 123.501 122.820 0.122 0.000 2.768 95 A HA 0.745 5.066 4.320 0.002 0.000 0.299 95 A C -1.105 176.541 177.584 0.102 0.000 1.171 95 A CA 0.013 52.114 52.037 0.106 0.000 0.759 95 A CB 0.774 19.828 19.000 0.091 0.000 1.267 95 A HN 0.862 nan 8.150 nan 0.000 0.421 96 A N 1.839 124.718 122.820 0.099 0.000 2.312 96 A HA 0.860 5.181 4.320 0.002 0.000 0.328 96 A C 1.170 178.784 177.584 0.049 0.000 1.158 96 A CA 0.464 52.541 52.037 0.067 0.000 0.821 96 A CB 0.321 19.369 19.000 0.079 0.000 1.170 96 A HN 2.596 nan 8.150 nan 0.000 0.490 97 S N 1.969 117.686 115.700 0.028 0.000 4.137 97 S HA -0.441 4.030 4.470 0.002 0.000 0.541 97 S C 1.494 176.140 174.600 0.076 0.000 1.855 97 S CA 2.614 60.838 58.200 0.040 0.000 4.197 97 S CB -1.537 61.677 63.200 0.024 0.000 0.627 97 S HN 1.893 nan 8.310 nan 0.000 0.490 98 M N 3.119 122.746 119.600 0.045 0.000 2.144 98 M HA 0.079 4.560 4.480 0.002 0.000 0.260 98 M C 2.224 178.604 176.300 0.133 0.000 1.067 98 M CA 2.818 58.153 55.300 0.059 0.000 1.095 98 M CB -1.449 31.145 32.600 -0.010 0.000 1.365 98 M HN 0.778 nan 8.290 nan 0.000 0.406 99 G N -0.936 107.924 108.800 0.100 0.000 2.446 99 G HA2 -0.154 3.807 3.960 0.002 0.000 0.217 99 G HA3 -0.154 3.807 3.960 0.002 0.000 0.217 99 G C 1.567 176.532 174.900 0.109 0.000 1.168 99 G CA 1.183 46.346 45.100 0.104 0.000 0.771 99 G HN 0.691 nan 8.290 nan 0.000 0.551 100 A N 0.446 123.325 122.820 0.099 0.000 1.883 100 A HA 0.001 4.322 4.320 0.002 0.000 0.217 100 A C 2.196 179.830 177.584 0.082 0.000 1.186 100 A CA 1.697 53.779 52.037 0.075 0.000 0.624 100 A CB -0.697 18.332 19.000 0.050 0.000 0.822 100 A HN 0.409 nan 8.150 nan 0.000 0.444 101 F N 0.490 120.428 119.950 -0.020 0.000 2.087 101 F HA -0.242 4.286 4.527 0.002 0.000 0.299 101 F C 1.944 177.728 175.800 -0.027 0.000 1.100 101 F CA 2.179 60.153 58.000 -0.044 0.000 1.226 101 F CB -0.220 38.737 39.000 -0.071 0.000 0.983 101 F HN 0.165 nan 8.300 nan 0.000 0.479 102 L N -0.849 120.492 121.223 0.197 0.000 2.109 102 L HA -0.157 4.184 4.340 0.002 0.000 0.207 102 L C 2.345 179.216 176.870 0.003 0.000 1.086 102 L CA 0.594 55.513 54.840 0.132 0.000 0.760 102 L CB -0.845 41.324 42.059 0.183 0.000 0.910 102 L HN 0.251 nan 8.230 nan 0.000 0.437 103 L N -0.288 120.944 121.223 0.014 0.000 1.997 103 L HA -0.275 4.066 4.340 0.002 0.000 0.216 103 L C 2.397 179.232 176.870 -0.058 0.000 1.074 103 L CA 2.356 57.192 54.840 -0.007 0.000 0.763 103 L CB -1.014 41.057 42.059 0.020 0.000 0.890 103 L HN 0.157 nan 8.230 nan 0.000 0.434 104 T N -1.330 113.163 114.554 -0.103 0.000 3.160 104 T HA 0.134 4.485 4.350 0.002 0.000 0.257 104 T C 1.405 175.945 174.700 -0.266 0.000 1.147 104 T CA 0.696 62.718 62.100 -0.130 0.000 1.064 104 T CB -0.273 68.530 68.868 -0.109 0.000 0.949 104 T HN 0.526 nan 8.240 nan 0.000 0.526 105 A N 0.126 122.734 122.820 -0.354 0.000 2.275 105 A HA 0.576 4.897 4.320 0.002 0.000 0.212 105 A C 1.334 178.796 177.584 -0.203 0.000 1.201 105 A CA 0.106 51.840 52.037 -0.505 0.000 0.843 105 A CB -0.365 18.511 19.000 -0.207 0.000 0.873 105 A HN 0.520 nan 8.150 nan 0.000 0.492 106 G N -0.769 107.966 108.800 -0.109 0.000 2.651 106 G HA2 0.459 4.420 3.960 0.002 0.000 0.260 106 G HA3 0.459 4.420 3.960 0.002 0.000 0.260 106 G C 0.409 175.285 174.900 -0.039 0.000 1.216 106 G CA 0.055 45.111 45.100 -0.074 0.000 0.913 106 G HN 0.791 nan 8.290 nan 0.000 0.535 107 A N 0.174 122.957 122.820 -0.062 0.000 2.524 107 A HA 0.319 4.640 4.320 0.002 0.000 0.250 107 A C 0.826 178.373 177.584 -0.061 0.000 1.078 107 A CA 0.005 52.008 52.037 -0.055 0.000 0.761 107 A CB 0.037 18.991 19.000 -0.076 0.000 1.012 107 A HN 0.675 nan 8.150 nan 0.000 0.500 108 K N 1.888 122.260 120.400 -0.046 0.000 2.451 108 K HA 0.340 4.661 4.320 0.002 0.000 0.280 108 K C 1.300 177.851 176.600 -0.082 0.000 1.020 108 K CA 1.180 57.430 56.287 -0.061 0.000 1.008 108 K CB -0.005 32.462 32.500 -0.056 0.000 0.917 108 K HN 1.384 nan 8.250 nan 0.000 0.478 109 G N 4.036 112.764 108.800 -0.120 0.000 2.397 109 G HA2 -0.247 3.714 3.960 0.002 0.000 0.211 109 G HA3 -0.247 3.714 3.960 0.002 0.000 0.211 109 G C 0.248 175.002 174.900 -0.244 0.000 1.077 109 G CA 0.055 45.076 45.100 -0.131 0.000 0.649 109 G HN 0.621 nan 8.290 nan 0.000 0.511 110 K N 1.013 121.274 120.400 -0.231 0.000 2.681 110 K HA 0.341 4.662 4.320 0.002 0.000 0.211 110 K C 0.275 176.627 176.600 -0.413 0.000 1.075 110 K CA -0.308 55.835 56.287 -0.239 0.000 1.141 110 K CB 0.604 33.129 32.500 0.042 0.000 0.896 110 K HN 0.254 nan 8.250 nan 0.000 0.470 111 R N 0.829 120.958 120.500 -0.619 0.000 2.265 111 R HA 0.384 4.726 4.340 0.002 0.000 0.328 111 R C -0.880 175.070 176.300 -0.583 0.000 0.969 111 R CA -0.387 55.474 56.100 -0.399 0.000 0.832 111 R CB 0.639 30.814 30.300 -0.208 0.000 1.139 111 R HN -0.051 nan 8.270 nan 0.000 0.457 112 F N 0.740 120.681 119.950 -0.014 0.000 2.593 112 F HA 0.494 5.022 4.527 0.002 0.000 0.320 112 F C 0.054 175.857 175.800 0.005 0.000 1.060 112 F CA -0.835 57.164 58.000 -0.002 0.000 0.940 112 F CB 1.622 40.618 39.000 -0.008 0.000 1.268 112 F HN 0.330 nan 8.300 nan 0.000 0.475 113 C N 2.193 121.627 119.300 0.223 0.000 2.493 113 C HA 0.706 5.168 4.460 0.002 0.000 0.326 113 C C -0.422 174.653 174.990 0.141 0.000 1.200 113 C CA -0.710 58.396 59.018 0.148 0.000 1.739 113 C CB 1.385 29.189 27.740 0.106 0.000 2.300 113 C HN 0.476 nan 8.230 nan 0.000 0.500 114 L N 3.844 125.135 121.223 0.112 0.000 2.418 114 L HA 0.348 4.689 4.340 0.002 0.000 0.265 114 L C -1.262 175.651 176.870 0.073 0.000 1.143 114 L CA -1.519 53.373 54.840 0.087 0.000 0.809 114 L CB 0.084 42.194 42.059 0.086 0.000 1.124 114 L HN 0.427 nan 8.230 nan 0.000 0.456 115 P HA -0.170 nan 4.420 nan 0.000 0.216 115 P C -0.087 177.240 177.300 0.045 0.000 1.157 115 P CA 1.595 64.727 63.100 0.054 0.000 0.880 115 P CB 0.114 31.842 31.700 0.046 0.000 0.791 116 N N -1.389 117.334 118.700 0.038 0.000 2.558 116 N HA 0.147 4.888 4.740 0.002 0.000 0.281 116 N C -0.589 174.937 175.510 0.027 0.000 1.219 116 N CA -0.124 52.941 53.050 0.025 0.000 0.942 116 N CB 0.055 38.551 38.487 0.015 0.000 1.241 116 N HN -0.001 nan 8.380 nan 0.000 0.511 117 S N 0.456 116.182 115.700 0.044 0.000 2.632 117 S HA 0.376 4.847 4.470 0.002 0.000 0.271 117 S C 0.279 174.907 174.600 0.046 0.000 1.260 117 S CA -0.515 57.717 58.200 0.053 0.000 1.010 117 S CB 1.487 64.732 63.200 0.075 0.000 0.965 117 S HN 0.257 nan 8.310 nan 0.000 0.534 118 R N 1.322 121.856 120.500 0.056 0.000 2.439 118 R HA 0.514 4.855 4.340 0.002 0.000 0.310 118 R C -1.459 174.943 176.300 0.170 0.000 0.955 118 R CA -0.434 55.721 56.100 0.091 0.000 0.853 118 R CB 1.504 31.798 30.300 -0.009 0.000 1.171 118 R HN 0.384 nan 8.270 nan 0.000 0.449 119 V N 4.691 124.708 119.914 0.173 0.000 2.532 119 V HA 0.501 4.622 4.120 0.002 0.000 0.295 119 V C 0.073 176.251 176.094 0.140 0.000 1.041 119 V CA -0.660 61.717 62.300 0.129 0.000 0.926 119 V CB 1.694 33.545 31.823 0.046 0.000 0.992 119 V HN 0.746 nan 8.190 nan 0.000 0.457 120 M N 6.163 125.785 119.600 0.037 0.000 2.457 120 M HA 0.726 5.207 4.480 0.002 0.000 0.300 120 M C -1.536 174.695 176.300 -0.116 0.000 1.141 120 M CA -0.610 54.586 55.300 -0.174 0.000 0.901 120 M CB 2.154 34.482 32.600 -0.452 0.000 1.687 120 M HN 0.701 nan 8.290 nan 0.000 0.449 121 I N 1.200 121.687 120.570 -0.138 0.000 2.439 121 I HA 0.684 4.855 4.170 0.002 0.000 0.283 121 I C -1.385 174.727 176.117 -0.009 0.000 1.023 121 I CA -0.515 60.746 61.300 -0.065 0.000 1.100 121 I CB 1.464 39.404 38.000 -0.099 0.000 1.238 121 I HN 0.967 nan 8.210 nan 0.000 0.445 122 H N 3.654 122.663 119.070 -0.101 0.000 3.041 122 H HA 0.369 4.926 4.556 0.002 0.000 0.293 122 H C -1.798 173.486 175.328 -0.073 0.000 1.166 122 H CA -0.277 55.714 56.048 -0.096 0.000 1.529 122 H CB 1.542 31.219 29.762 -0.142 0.000 2.050 122 H HN 0.818 nan 8.280 nan 0.000 0.505 140 R N 1.884 122.374 120.500 -0.016 0.000 2.133 140 R HA -0.161 4.180 4.340 0.002 0.000 0.247 140 R C 1.704 177.994 176.300 -0.018 0.000 1.151 140 R CA 2.716 58.806 56.100 -0.016 0.000 0.971 140 R CB -0.439 29.853 30.300 -0.013 0.000 0.866 140 R HN 0.740 nan 8.270 nan 0.000 0.447 141 E N -0.152 120.037 120.200 -0.020 0.000 2.150 141 E HA -0.077 4.275 4.350 0.002 0.000 0.193 141 E C 1.782 178.364 176.600 -0.029 0.000 0.985 141 E CA 1.269 57.655 56.400 -0.023 0.000 0.814 141 E CB -0.194 29.492 29.700 -0.022 0.000 0.752 141 E HN 0.459 nan 8.360 nan 0.000 0.466 142 I N -0.015 120.537 120.570 -0.030 0.000 2.179 142 I HA -0.239 3.932 4.170 0.002 0.000 0.242 142 I C 1.671 177.766 176.117 -0.037 0.000 1.088 142 I CA 0.548 61.827 61.300 -0.036 0.000 1.357 142 I CB -0.203 37.777 38.000 -0.034 0.000 1.051 142 I HN 0.210 nan 8.210 nan 0.000 0.409 143 L N 0.716 121.921 121.223 -0.030 0.000 2.131 143 L HA -0.201 4.140 4.340 0.002 0.000 0.210 143 L C 2.357 179.211 176.870 -0.027 0.000 1.092 143 L CA 1.754 56.577 54.840 -0.029 0.000 0.759 143 L CB -1.474 40.571 42.059 -0.023 0.000 0.903 143 L HN 0.267 nan 8.230 nan 0.000 0.435 144 K N -0.428 119.957 120.400 -0.026 0.000 1.991 144 K HA -0.147 4.174 4.320 0.002 0.000 0.212 144 K C 2.095 178.676 176.600 -0.031 0.000 1.049 144 K CA 1.440 57.713 56.287 -0.024 0.000 0.932 144 K CB -0.384 32.103 32.500 -0.022 0.000 0.717 144 K HN 0.108 nan 8.250 nan 0.000 0.441 145 V N 1.797 121.686 119.914 -0.042 0.000 2.332 145 V HA -0.281 3.840 4.120 0.002 0.000 0.248 145 V C 2.349 178.402 176.094 -0.067 0.000 1.055 145 V CA 1.823 64.087 62.300 -0.060 0.000 1.038 145 V CB -0.466 31.313 31.823 -0.073 0.000 0.651 145 V HN 0.339 nan 8.190 nan 0.000 0.450 146 K N 0.388 120.752 120.400 -0.059 0.000 2.032 146 K HA -0.176 4.145 4.320 0.002 0.000 0.209 146 K C 2.175 178.754 176.600 -0.034 0.000 1.048 146 K CA 1.809 58.063 56.287 -0.056 0.000 0.927 146 K CB -0.729 31.741 32.500 -0.050 0.000 0.712 146 K HN 0.487 nan 8.250 nan 0.000 0.441 147 G N 0.694 109.479 108.800 -0.024 0.000 2.433 147 G HA2 -0.322 3.640 3.960 0.002 0.000 0.216 147 G HA3 -0.322 3.640 3.960 0.002 0.000 0.216 147 G C 1.537 176.438 174.900 0.002 0.000 1.186 147 G CA 1.081 46.176 45.100 -0.009 0.000 0.779 147 G HN 0.293 nan 8.290 nan 0.000 0.543 148 R N -0.017 120.479 120.500 -0.008 0.000 2.117 148 R HA -0.004 4.337 4.340 0.002 0.000 0.243 148 R C 2.582 178.897 176.300 0.024 0.000 1.143 148 R CA 1.764 57.865 56.100 0.002 0.000 0.968 148 R CB -0.334 29.955 30.300 -0.019 0.000 0.863 148 R HN 0.437 nan 8.270 nan 0.000 0.444 149 M N -0.603 119.000 119.600 0.005 0.000 2.287 149 M HA -0.006 4.475 4.480 0.002 0.000 0.266 149 M C 1.462 177.872 176.300 0.183 0.000 1.079 149 M CA 1.004 56.353 55.300 0.083 0.000 1.146 149 M CB -0.157 32.371 32.600 -0.120 0.000 1.374 149 M HN 0.094 nan 8.290 nan 0.000 0.435 150 N N 1.015 119.767 118.700 0.087 0.000 2.149 150 N HA -0.153 4.588 4.740 0.002 0.000 0.188 150 N C 1.429 176.986 175.510 0.078 0.000 1.019 150 N CA 1.329 54.427 53.050 0.080 0.000 0.857 150 N CB -0.258 38.251 38.487 0.038 0.000 0.997 150 N HN 0.437 nan 8.380 nan 0.000 0.426 151 E N 0.285 120.525 120.200 0.067 0.000 2.051 151 E HA -0.084 4.267 4.350 0.002 0.000 0.192 151 E C 1.961 178.612 176.600 0.085 0.000 0.991 151 E CA 0.751 57.187 56.400 0.060 0.000 0.799 151 E CB -0.168 29.561 29.700 0.048 0.000 0.748 151 E HN 0.273 nan 8.360 nan 0.000 0.449 152 L N 0.128 121.426 121.223 0.125 0.000 2.093 152 L HA -0.166 4.175 4.340 0.002 0.000 0.208 152 L C 2.587 179.549 176.870 0.154 0.000 1.085 152 L CA 0.777 55.722 54.840 0.174 0.000 0.755 152 L CB -0.197 41.965 42.059 0.172 0.000 0.904 152 L HN 0.226 nan 8.230 nan 0.000 0.435 153 M N -0.152 119.494 119.600 0.076 0.000 2.086 153 M HA -0.158 4.323 4.480 0.002 0.000 0.261 153 M C 2.304 178.652 176.300 0.079 0.000 1.067 153 M CA 2.103 57.415 55.300 0.019 0.000 1.116 153 M CB -0.242 32.414 32.600 0.093 0.000 1.348 153 M HN 0.167 nan 8.290 nan 0.000 0.407 154 A N 0.002 122.867 122.820 0.075 0.000 1.902 154 A HA -0.144 4.177 4.320 0.002 0.000 0.217 154 A C 2.217 179.814 177.584 0.021 0.000 1.181 154 A CA 1.823 53.886 52.037 0.042 0.000 0.623 154 A CB -1.265 17.752 19.000 0.028 0.000 0.818 154 A HN 0.659 nan 8.150 nan 0.000 0.443 155 L N -1.654 119.586 121.223 0.028 0.000 2.131 155 L HA -0.187 4.154 4.340 0.002 0.000 0.210 155 L C 2.286 179.095 176.870 -0.101 0.000 1.092 155 L CA 2.031 56.853 54.840 -0.031 0.000 0.759 155 L CB -0.258 41.788 42.059 -0.022 0.000 0.903 155 L HN 0.540 nan 8.230 nan 0.000 0.435 156 H N -1.564 117.485 119.070 -0.034 0.000 2.431 156 H HA -0.030 4.527 4.556 0.002 0.000 0.295 156 H C 2.209 177.513 175.328 -0.041 0.000 1.038 156 H CA 1.617 57.636 56.048 -0.047 0.000 1.360 156 H CB 0.102 29.814 29.762 -0.084 0.000 1.433 156 H HN 0.450 nan 8.280 nan 0.000 0.536 157 T N -3.521 111.086 114.554 0.088 0.000 3.043 157 T HA 0.225 4.576 4.350 0.002 0.000 0.263 157 T C 1.898 176.582 174.700 -0.026 0.000 1.094 157 T CA 0.855 62.987 62.100 0.053 0.000 1.127 157 T CB 0.128 69.059 68.868 0.105 0.000 0.905 157 T HN 0.524 nan 8.240 nan 0.000 0.490 158 G N 1.884 110.661 108.800 -0.038 0.000 3.400 158 G HA2 -0.275 3.686 3.960 0.002 0.000 0.209 158 G HA3 -0.275 3.686 3.960 0.002 0.000 0.209 158 G C 0.196 175.050 174.900 -0.076 0.000 1.411 158 G CA -0.027 45.035 45.100 -0.064 0.000 0.917 158 G HN 1.021 nan 8.290 nan 0.000 0.570 159 Q N 1.922 121.649 119.800 -0.122 0.000 2.474 159 Q HA 0.493 4.834 4.340 0.002 0.000 0.256 159 Q C 0.881 176.830 176.000 -0.084 0.000 1.048 159 Q CA 0.446 56.166 55.803 -0.137 0.000 0.922 159 Q CB 0.509 29.096 28.738 -0.252 0.000 1.288 159 Q HN 1.257 nan 8.270 nan 0.000 0.484 160 S N 1.689 117.348 115.700 -0.068 0.000 2.576 160 S HA -0.056 4.415 4.470 0.002 0.000 0.272 160 S C 1.088 175.678 174.600 -0.017 0.000 1.352 160 S CA -0.797 57.381 58.200 -0.037 0.000 1.021 160 S CB 0.557 63.737 63.200 -0.032 0.000 0.887 160 S HN 0.729 nan 8.310 nan 0.000 0.542 161 L N 0.451 121.671 121.223 -0.006 0.000 2.012 161 L HA -0.102 4.239 4.340 0.002 0.000 0.210 161 L C 2.504 179.379 176.870 0.008 0.000 1.073 161 L CA 2.675 57.519 54.840 0.007 0.000 0.748 161 L CB -1.353 40.709 42.059 0.006 0.000 0.891 161 L HN 1.016 nan 8.230 nan 0.000 0.431 162 E N -0.081 120.120 120.200 0.001 0.000 2.077 162 E HA -0.295 4.056 4.350 0.002 0.000 0.193 162 E C 2.114 178.719 176.600 0.007 0.000 0.989 162 E CA 1.433 57.834 56.400 0.002 0.000 0.800 162 E CB -0.160 29.538 29.700 -0.003 0.000 0.746 162 E HN 0.450 nan 8.360 nan 0.000 0.452 163 Q N 0.207 120.009 119.800 0.002 0.000 2.181 163 Q HA -0.084 4.257 4.340 0.002 0.000 0.205 163 Q C 1.931 177.963 176.000 0.053 0.000 0.980 163 Q CA 1.620 57.428 55.803 0.010 0.000 0.862 163 Q CB -0.242 28.476 28.738 -0.032 0.000 0.905 163 Q HN 0.474 nan 8.270 nan 0.000 0.429 164 I N -0.198 120.407 120.570 0.058 0.000 2.333 164 I HA -0.179 3.992 4.170 0.002 0.000 0.246 164 I C 1.934 178.083 176.117 0.053 0.000 1.106 164 I CA 1.055 62.414 61.300 0.098 0.000 1.411 164 I CB -0.374 37.682 38.000 0.093 0.000 1.082 164 I HN 0.297 nan 8.210 nan 0.000 0.420 165 E N 0.767 120.982 120.200 0.026 0.000 2.273 165 E HA -0.238 4.113 4.350 0.002 0.000 0.198 165 E C 2.243 178.839 176.600 -0.007 0.000 1.002 165 E CA 1.051 57.452 56.400 0.001 0.000 0.828 165 E CB 0.013 29.712 29.700 -0.003 0.000 0.747 165 E HN 0.474 nan 8.360 nan 0.000 0.491 166 R N 0.352 120.859 120.500 0.011 0.000 2.066 166 R HA -0.060 4.281 4.340 0.002 0.000 0.224 166 R C 1.671 177.976 176.300 0.008 0.000 1.122 166 R CA 1.287 57.393 56.100 0.009 0.000 0.974 166 R CB 0.049 30.363 30.300 0.024 0.000 0.871 166 R HN 0.063 nan 8.270 nan 0.000 0.435 167 D N -0.330 120.092 120.400 0.038 0.000 2.277 167 D HA -0.078 4.563 4.640 0.002 0.000 0.208 167 D C 1.749 178.035 176.300 -0.023 0.000 0.962 167 D CA 1.413 55.435 54.000 0.036 0.000 0.865 167 D CB -0.157 40.713 40.800 0.117 0.000 0.939 167 D HN 0.322 nan 8.370 nan 0.000 0.510 168 T N -1.484 113.040 114.554 -0.050 0.000 3.023 168 T HA -0.022 4.329 4.350 0.002 0.000 0.266 168 T C 1.618 176.131 174.700 -0.313 0.000 1.093 168 T CA 0.504 62.523 62.100 -0.135 0.000 1.129 168 T CB 0.096 68.902 68.868 -0.103 0.000 0.899 168 T HN -0.016 nan 8.240 nan 0.000 0.491 169 E N 1.449 121.523 120.200 -0.209 0.000 2.106 169 E HA 0.041 4.392 4.350 0.002 0.000 0.192 169 E C 0.940 177.464 176.600 -0.127 0.000 0.984 169 E CA 0.577 56.842 56.400 -0.225 0.000 0.806 169 E CB 0.025 29.667 29.700 -0.096 0.000 0.750 169 E HN 0.570 nan 8.360 nan 0.000 0.458 170 R N 1.769 122.258 120.500 -0.019 0.000 2.357 170 R HA 0.095 4.437 4.340 0.002 0.000 0.296 170 R C -0.260 176.157 176.300 0.195 0.000 1.052 170 R CA -0.325 55.823 56.100 0.080 0.000 0.988 170 R CB 0.638 30.962 30.300 0.040 0.000 1.025 170 R HN -0.061 nan 8.270 nan 0.000 0.469 171 D N 3.126 123.620 120.400 0.157 0.000 2.429 171 D HA -0.026 4.615 4.640 0.002 0.000 0.253 171 D C 0.058 176.288 176.300 -0.116 0.000 1.294 171 D CA 0.402 54.381 54.000 -0.035 0.000 1.063 171 D CB 0.314 41.022 40.800 -0.153 0.000 1.096 171 D HN 0.057 nan 8.370 nan 0.000 0.516 172 R N 1.822 122.225 120.500 -0.161 0.000 2.308 172 R HA 0.284 4.625 4.340 0.002 0.000 0.305 172 R C -1.339 174.751 176.300 -0.349 0.000 1.053 172 R CA -0.214 55.785 56.100 -0.169 0.000 0.957 172 R CB 0.180 30.395 30.300 -0.142 0.000 1.022 172 R HN 0.003 nan 8.270 nan 0.000 0.461 173 F N 5.508 125.446 119.950 -0.020 0.000 2.500 173 F HA 0.370 4.898 4.527 0.002 0.000 0.349 173 F C -1.040 174.744 175.800 -0.027 0.000 1.127 173 F CA -0.966 57.020 58.000 -0.023 0.000 0.998 173 F CB 1.223 40.215 39.000 -0.013 0.000 1.237 173 F HN 0.263 nan 8.300 nan 0.000 0.439 174 L N 3.367 124.693 121.223 0.171 0.000 2.289 174 L HA 0.454 4.795 4.340 0.002 0.000 0.285 174 L C 0.668 177.602 176.870 0.107 0.000 1.049 174 L CA -0.435 54.456 54.840 0.086 0.000 0.804 174 L CB 1.123 43.177 42.059 -0.008 0.000 1.195 174 L HN 0.637 nan 8.230 nan 0.000 0.428 175 S N 2.027 117.774 115.700 0.078 0.000 2.633 175 S HA 0.467 4.938 4.470 0.002 0.000 0.257 175 S C 1.452 176.087 174.600 0.060 0.000 1.265 175 S CA -0.059 58.176 58.200 0.058 0.000 0.980 175 S CB 0.383 63.610 63.200 0.044 0.000 1.017 175 S HN 0.685 nan 8.310 nan 0.000 0.577 176 A N 1.810 124.663 122.820 0.056 0.000 1.859 176 A HA -0.023 4.298 4.320 0.002 0.000 0.217 176 A C 0.112 177.734 177.584 0.064 0.000 1.198 176 A CA 1.861 53.936 52.037 0.063 0.000 0.629 176 A CB -2.234 16.804 19.000 0.064 0.000 0.830 176 A HN 0.799 nan 8.150 nan 0.000 0.446 177 P HA -0.084 nan 4.420 nan 0.000 0.218 177 P C 1.249 178.589 177.300 0.066 0.000 1.152 177 P CA 1.420 64.555 63.100 0.060 0.000 0.826 177 P CB -0.103 31.629 31.700 0.053 0.000 0.790 178 E N 0.259 120.499 120.200 0.067 0.000 2.070 178 E HA -0.214 4.137 4.350 0.002 0.000 0.197 178 E C 2.197 178.856 176.600 0.099 0.000 1.004 178 E CA 1.663 58.111 56.400 0.080 0.000 0.805 178 E CB -0.620 29.122 29.700 0.069 0.000 0.744 178 E HN 0.102 nan 8.360 nan 0.000 0.451 179 A N 0.176 123.041 122.820 0.075 0.000 1.917 179 A HA -0.212 4.109 4.320 0.002 0.000 0.219 179 A C 2.406 180.055 177.584 0.108 0.000 1.182 179 A CA 1.763 53.845 52.037 0.075 0.000 0.633 179 A CB -0.730 18.302 19.000 0.053 0.000 0.819 179 A HN 0.203 nan 8.150 nan 0.000 0.448 180 V N -0.026 119.937 119.914 0.082 0.000 2.270 180 V HA -0.207 3.914 4.120 0.002 0.000 0.245 180 V C 2.530 178.667 176.094 0.073 0.000 1.043 180 V CA 2.019 64.358 62.300 0.064 0.000 1.014 180 V CB -0.803 31.049 31.823 0.049 0.000 0.645 180 V HN 0.503 nan 8.190 nan 0.000 0.447 181 E N -0.616 119.634 120.200 0.082 0.000 2.160 181 E HA -0.251 4.100 4.350 0.002 0.000 0.195 181 E C 2.020 178.671 176.600 0.085 0.000 0.991 181 E CA 1.564 58.006 56.400 0.071 0.000 0.810 181 E CB -0.311 29.431 29.700 0.071 0.000 0.742 181 E HN 0.784 nan 8.360 nan 0.000 0.466 182 Y N 0.125 120.430 120.300 0.010 0.000 2.373 182 Y HA -0.066 4.485 4.550 0.002 0.000 0.293 182 Y C 1.515 177.415 175.900 -0.000 0.000 1.129 182 Y CA 1.589 59.694 58.100 0.007 0.000 1.226 182 Y CB 0.229 38.697 38.460 0.014 0.000 1.000 182 Y HN 0.189 nan 8.280 nan 0.000 0.549 183 G N -0.471 108.413 108.800 0.139 0.000 2.141 183 G HA2 -0.287 3.674 3.960 0.002 0.000 0.231 183 G HA3 -0.287 3.674 3.960 0.002 0.000 0.231 183 G C 0.882 175.846 174.900 0.107 0.000 0.984 183 G CA 0.388 45.528 45.100 0.066 0.000 0.660 183 G HN 0.425 nan 8.290 nan 0.000 0.525 184 L N -1.156 120.175 121.223 0.180 0.000 2.093 184 L HA 0.257 4.599 4.340 0.002 0.000 0.208 184 L C 1.485 178.374 176.870 0.032 0.000 1.085 184 L CA 1.482 56.387 54.840 0.109 0.000 0.755 184 L CB -0.084 42.021 42.059 0.077 0.000 0.904 184 L HN 0.294 nan 8.230 nan 0.000 0.435 185 V N -1.293 118.634 119.914 0.022 0.000 2.962 185 V HA 0.183 4.304 4.120 0.002 0.000 0.313 185 V C -0.527 175.531 176.094 -0.061 0.000 1.099 185 V CA -0.524 61.756 62.300 -0.033 0.000 0.971 185 V CB 2.213 34.034 31.823 -0.002 0.000 1.028 185 V HN 0.035 nan 8.190 nan 0.000 0.430 186 D N 1.490 121.794 120.400 -0.161 0.000 2.277 186 D HA 0.209 4.850 4.640 0.002 0.000 0.209 186 D C 0.434 176.669 176.300 -0.110 0.000 0.970 186 D CA 1.328 55.228 54.000 -0.167 0.000 0.874 186 D CB 0.451 41.084 40.800 -0.280 0.000 0.982 186 D HN 0.714 nan 8.370 nan 0.000 0.504 187 S N -1.085 114.556 115.700 -0.098 0.000 2.636 187 S HA 0.474 4.945 4.470 0.002 0.000 0.268 187 S C -1.322 173.389 174.600 0.185 0.000 1.159 187 S CA -1.025 57.214 58.200 0.065 0.000 0.815 187 S CB 0.826 64.104 63.200 0.129 0.000 1.130 187 S HN -0.024 nan 8.310 nan 0.000 0.471 188 I N 1.675 122.357 120.570 0.187 0.000 2.315 188 I HA 0.302 4.473 4.170 0.002 0.000 0.291 188 I C -0.347 175.887 176.117 0.194 0.000 1.006 188 I CA -0.754 60.656 61.300 0.183 0.000 1.265 188 I CB 1.069 39.139 38.000 0.117 0.000 1.387 188 I HN 0.517 nan 8.210 nan 0.000 0.475 189 L N 6.482 127.809 121.223 0.174 0.000 2.462 189 L HA 0.045 4.386 4.340 0.002 0.000 0.272 189 L C 1.324 178.216 176.870 0.036 0.000 1.166 189 L CA 0.335 55.188 54.840 0.022 0.000 0.880 189 L CB 0.859 42.854 42.059 -0.106 0.000 1.142 189 L HN 0.799 nan 8.230 nan 0.000 0.473 190 T N -1.082 113.502 114.554 0.049 0.000 3.085 190 T HA 0.174 4.525 4.350 0.002 0.000 0.241 190 T C 0.282 175.024 174.700 0.069 0.000 0.988 190 T CA -0.105 62.060 62.100 0.109 0.000 1.117 190 T CB 0.265 69.245 68.868 0.187 0.000 0.978 190 T HN 0.527 nan 8.240 nan 0.000 0.454 191 H N 0.086 119.145 119.070 -0.017 0.000 3.038 191 H HA 0.656 5.213 4.556 0.002 0.000 0.362 191 H C -1.196 174.109 175.328 -0.038 0.000 1.167 191 H CA -0.921 55.115 56.048 -0.021 0.000 1.197 191 H CB 1.724 31.479 29.762 -0.011 0.000 1.840 191 H HN 0.098 nan 8.280 nan 0.000 0.540 192 R N 2.699 123.223 120.500 0.039 0.000 2.309 192 R HA 0.307 4.648 4.340 0.002 0.000 0.331 192 R C -0.777 175.544 176.300 0.035 0.000 1.116 192 R CA 0.234 56.336 56.100 0.003 0.000 0.970 192 R CB -0.694 29.590 30.300 -0.027 0.000 1.024 192 R HN 0.665 nan 8.270 nan 0.000 0.472 193 N N 0.000 118.713 118.700 0.021 0.000 1.763 193 N HA 0.000 4.741 4.740 0.002 0.000 0.220 193 N CA 0.000 53.061 53.050 0.019 0.000 0.885 193 N CB 0.000 38.504 38.487 0.029 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667