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 2i9w_1_A DATA FIRST_RESID 2 DATA SEQUENCE LFSIQTCPCQ INPALNAVST PLLYQDCCQP YHDGLYNQXX XXXXAIRADT DATA SEQUENCE AEHLXRTRYS AFVLVKPEYI VKTTLPAQQD LLDIKAIENW AKETDWAGLE DATA SEQUENCE VVAHTPKLSK RHAQVEFKAY FKTPDGLQAH HELSTFVKIK NKANSDASWY DATA SEQUENCE FLDPTVSXSV TQKQPCICGS GEKFKRCCGX YI 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.822 176.870 -0.081 0.000 1.165 2 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 2 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 3 F N 0.905 120.877 119.950 0.037 0.000 2.333 3 F HA -0.115 4.410 4.527 -0.003 0.000 0.300 3 F C 2.442 178.338 175.800 0.160 0.000 1.083 3 F CA 1.664 59.681 58.000 0.028 0.000 1.395 3 F CB -0.265 38.673 39.000 -0.104 0.000 1.056 3 F HN -0.013 nan 8.300 nan 0.000 0.529 4 S N 0.638 116.576 115.700 0.397 0.000 2.392 4 S HA -0.220 4.248 4.470 -0.002 0.000 0.232 4 S C 1.879 176.599 174.600 0.200 0.000 1.041 4 S CA 1.759 60.152 58.200 0.321 0.000 1.026 4 S CB -0.680 62.612 63.200 0.153 0.000 0.845 4 S HN 0.613 nan 8.310 nan 0.000 0.465 5 I N -1.507 119.144 120.570 0.135 0.000 3.904 5 I HA 0.283 4.451 4.170 -0.002 0.000 0.333 5 I C 0.000 176.169 176.117 0.087 0.000 1.361 5 I CA -0.360 60.989 61.300 0.083 0.000 1.116 5 I CB 0.095 38.117 38.000 0.037 0.000 1.028 5 I HN 0.025 nan 8.210 nan 0.000 0.398 6 Q N 1.394 121.280 119.800 0.143 0.000 2.241 6 Q HA 0.399 4.738 4.340 -0.002 0.000 0.262 6 Q C -0.191 175.911 176.000 0.170 0.000 1.014 6 Q CA -0.563 55.327 55.803 0.146 0.000 0.885 6 Q CB 1.725 30.571 28.738 0.180 0.000 1.311 6 Q HN 0.179 nan 8.270 nan 0.000 0.461 7 T N 0.762 115.394 114.554 0.130 0.000 2.891 7 T HA -0.074 4.274 4.350 -0.002 0.000 0.296 7 T C 0.489 175.266 174.700 0.129 0.000 1.025 7 T CA 0.059 62.224 62.100 0.110 0.000 1.149 7 T CB -0.125 68.790 68.868 0.079 0.000 1.007 7 T HN 0.569 nan 8.240 nan 0.000 0.528 8 C N 6.729 126.109 119.300 0.134 0.000 2.611 8 C HA 0.095 4.553 4.460 -0.002 0.000 0.416 8 C C -0.556 174.483 174.990 0.082 0.000 1.366 8 C CA -1.568 57.538 59.018 0.147 0.000 1.761 8 C CB 0.030 27.867 27.740 0.161 0.000 2.619 8 C HN 0.718 nan 8.230 nan 0.000 0.606 9 P HA -0.116 nan 4.420 nan 0.000 0.216 9 P C 1.563 179.009 177.300 0.245 0.000 1.150 9 P CA 2.070 65.216 63.100 0.078 0.000 0.843 9 P CB -0.299 31.342 31.700 -0.098 0.000 0.787 10 C N -1.694 117.728 119.300 0.203 0.000 2.449 10 C HA 0.034 4.493 4.460 -0.002 0.000 0.283 10 C C 2.034 177.031 174.990 0.011 0.000 1.453 10 C CA 0.214 59.303 59.018 0.118 0.000 1.779 10 C CB -1.705 26.079 27.740 0.074 0.000 1.779 10 C HN 0.177 nan 8.230 nan 0.000 0.546 11 Q N 0.622 120.445 119.800 0.039 0.000 2.360 11 Q HA 0.370 4.709 4.340 -0.002 0.000 0.202 11 Q C 0.396 176.404 176.000 0.013 0.000 0.915 11 Q CA 0.260 56.071 55.803 0.013 0.000 0.943 11 Q CB 0.270 29.023 28.738 0.024 0.000 1.064 11 Q HN 0.744 nan 8.270 nan 0.000 0.511 12 I N 2.612 123.203 120.570 0.035 0.000 2.363 12 I HA 0.042 4.211 4.170 -0.002 0.000 0.292 12 I C 0.149 176.256 176.117 -0.017 0.000 1.075 12 I CA -0.185 61.132 61.300 0.027 0.000 1.333 12 I CB 0.218 38.264 38.000 0.078 0.000 1.415 12 I HN -0.138 nan 8.210 nan 0.000 0.502 13 N N 9.423 128.091 118.700 -0.053 0.000 2.576 13 N HA 0.331 5.070 4.740 -0.002 0.000 0.269 13 N C -1.968 173.439 175.510 -0.171 0.000 1.058 13 N CA -2.152 50.839 53.050 -0.097 0.000 0.860 13 N CB 1.766 40.219 38.487 -0.055 0.000 1.249 13 N HN 0.139 nan 8.380 nan 0.000 0.525 14 P HA 0.014 nan 4.420 nan 0.000 0.228 14 P C 0.599 177.734 177.300 -0.275 0.000 1.151 14 P CA 0.533 63.426 63.100 -0.345 0.000 0.770 14 P CB 0.285 31.656 31.700 -0.549 0.000 0.786 15 A N -1.280 121.395 122.820 -0.242 0.000 2.251 15 A HA 0.232 4.550 4.320 -0.002 0.000 0.209 15 A C 0.697 178.243 177.584 -0.063 0.000 1.187 15 A CA 0.223 52.194 52.037 -0.111 0.000 0.823 15 A CB -0.496 18.492 19.000 -0.020 0.000 0.846 15 A HN 0.242 nan 8.150 nan 0.000 0.486 16 L N -0.261 120.921 121.223 -0.069 0.000 2.436 16 L HA 0.440 4.779 4.340 -0.002 0.000 0.268 16 L C -1.117 175.727 176.870 -0.043 0.000 0.974 16 L CA -0.481 54.333 54.840 -0.042 0.000 0.826 16 L CB 1.868 43.908 42.059 -0.031 0.000 1.291 16 L HN 0.160 nan 8.230 nan 0.000 0.406 17 N N 4.195 122.876 118.700 -0.032 0.000 2.546 17 N HA 0.607 5.346 4.740 -0.002 0.000 0.238 17 N C -0.998 174.501 175.510 -0.020 0.000 0.984 17 N CA -0.051 52.983 53.050 -0.027 0.000 0.935 17 N CB 1.576 40.048 38.487 -0.025 0.000 1.122 17 N HN 0.816 nan 8.380 nan 0.000 0.510 18 A N 2.609 125.418 122.820 -0.018 0.000 2.269 18 A HA 0.474 4.793 4.320 -0.002 0.000 0.319 18 A C 1.105 178.682 177.584 -0.012 0.000 1.110 18 A CA -0.544 51.484 52.037 -0.015 0.000 0.847 18 A CB 0.924 19.915 19.000 -0.015 0.000 1.161 18 A HN 0.385 nan 8.150 nan 0.000 0.497 19 V N 0.383 120.291 119.914 -0.010 0.000 2.426 19 V HA -0.017 4.101 4.120 -0.002 0.000 0.242 19 V C 1.326 177.415 176.094 -0.008 0.000 1.036 19 V CA 1.480 63.775 62.300 -0.008 0.000 1.044 19 V CB -0.440 31.378 31.823 -0.008 0.000 0.688 19 V HN 0.740 nan 8.190 nan 0.000 0.462 20 S N 0.832 116.526 115.700 -0.009 0.000 2.549 20 S HA 0.135 4.604 4.470 -0.002 0.000 0.283 20 S C 0.396 174.991 174.600 -0.008 0.000 1.320 20 S CA -0.080 58.114 58.200 -0.009 0.000 1.058 20 S CB 0.574 63.767 63.200 -0.012 0.000 0.882 20 S HN 0.552 nan 8.310 nan 0.000 0.498 21 T N 6.146 120.696 114.554 -0.005 0.000 2.870 21 T HA 0.227 4.576 4.350 -0.002 0.000 0.300 21 T C -2.112 172.588 174.700 0.000 0.000 0.989 21 T CA -0.925 61.174 62.100 -0.001 0.000 1.139 21 T CB 0.009 68.878 68.868 0.001 0.000 0.920 21 T HN 0.369 nan 8.240 nan 0.000 0.537 22 P HA 0.151 nan 4.420 nan 0.000 0.266 22 P C -0.093 177.217 177.300 0.016 0.000 1.195 22 P CA -0.317 62.788 63.100 0.008 0.000 0.768 22 P CB 0.356 32.065 31.700 0.015 0.000 0.838 23 L N 2.207 123.438 121.223 0.014 0.000 2.452 23 L HA 0.170 4.509 4.340 -0.002 0.000 0.267 23 L C 0.910 177.809 176.870 0.048 0.000 1.188 23 L CA -0.510 54.342 54.840 0.020 0.000 0.821 23 L CB -0.200 41.863 42.059 0.007 0.000 1.102 23 L HN 0.216 nan 8.230 nan 0.000 0.470 24 L N 1.349 122.604 121.223 0.052 0.000 2.452 24 L HA -0.023 4.316 4.340 -0.002 0.000 0.267 24 L C 1.104 178.048 176.870 0.123 0.000 1.188 24 L CA -0.207 54.687 54.840 0.091 0.000 0.821 24 L CB 0.232 42.334 42.059 0.071 0.000 1.102 24 L HN 0.560 nan 8.230 nan 0.000 0.470 25 Y N 2.108 122.427 120.300 0.032 0.000 2.069 25 Y HA -0.378 4.172 4.550 0.001 0.000 0.278 25 Y C 2.529 178.426 175.900 -0.005 0.000 1.175 25 Y CA 2.333 60.441 58.100 0.014 0.000 1.134 25 Y CB -0.363 38.125 38.460 0.047 0.000 0.965 25 Y HN 0.735 nan 8.280 nan 0.000 0.498 26 Q N -1.173 118.549 119.800 -0.130 0.000 2.248 26 Q HA -0.194 4.145 4.340 -0.002 0.000 0.208 26 Q C 0.791 176.691 176.000 -0.167 0.000 0.984 26 Q CA 1.886 57.556 55.803 -0.222 0.000 0.875 26 Q CB -0.339 28.344 28.738 -0.092 0.000 0.910 26 Q HN 0.435 nan 8.270 nan 0.000 0.433 27 D N -0.800 119.548 120.400 -0.086 0.000 2.369 27 D HA 0.130 4.768 4.640 -0.002 0.000 0.211 27 D C 0.678 176.961 176.300 -0.028 0.000 1.077 27 D CA 0.024 53.993 54.000 -0.051 0.000 0.842 27 D CB 0.709 41.497 40.800 -0.020 0.000 0.947 27 D HN 0.290 nan 8.370 nan 0.000 0.509 28 C N -1.421 117.858 119.300 -0.035 0.000 3.284 28 C HA 0.155 4.613 4.460 -0.002 0.000 0.118 28 C C 2.362 177.391 174.990 0.064 0.000 2.641 28 C CA 0.144 59.178 59.018 0.026 0.000 0.912 28 C CB 0.297 28.058 27.740 0.035 0.000 1.535 28 C HN 0.304 nan 8.230 nan 0.000 0.649 29 C N 1.228 120.517 119.300 -0.018 0.000 2.495 29 C HA 0.031 4.490 4.460 -0.002 0.000 0.275 29 C C 2.566 177.276 174.990 -0.466 0.000 1.392 29 C CA 1.074 60.004 59.018 -0.147 0.000 1.766 29 C CB -1.524 26.112 27.740 -0.173 0.000 1.933 29 C HN 0.832 nan 8.230 nan 0.000 0.519 30 Q N 1.387 120.727 119.800 -0.766 0.000 2.096 30 Q HA -0.180 4.159 4.340 -0.002 0.000 0.204 30 Q C -0.734 174.988 176.000 -0.463 0.000 0.982 30 Q CA 1.970 57.194 55.803 -0.966 0.000 0.850 30 Q CB -0.647 27.263 28.738 -1.380 0.000 0.901 30 Q HN 0.414 nan 8.270 nan 0.000 0.422 31 P HA -0.168 nan 4.420 nan 0.000 0.218 31 P C 0.241 177.265 177.300 -0.460 0.000 1.148 31 P CA 1.313 64.162 63.100 -0.418 0.000 0.822 31 P CB -0.134 31.257 31.700 -0.516 0.000 0.784 32 Y N -1.775 118.404 120.300 -0.201 0.000 2.243 32 Y HA -0.113 4.438 4.550 0.001 0.000 0.293 32 Y C 2.673 178.557 175.900 -0.027 0.000 1.124 32 Y CA 1.353 59.381 58.100 -0.120 0.000 1.159 32 Y CB -1.356 36.980 38.460 -0.206 0.000 1.008 32 Y HN 0.167 nan 8.280 nan 0.000 0.527 33 H N -0.578 118.411 119.070 -0.135 0.000 2.293 33 H HA -0.166 4.389 4.556 -0.002 0.000 0.300 33 H C 1.489 176.837 175.328 0.033 0.000 1.082 33 H CA 1.031 56.953 56.048 -0.210 0.000 1.308 33 H CB 0.008 29.634 29.762 -0.226 0.000 1.375 33 H HN 0.239 nan 8.280 nan 0.000 0.495 34 D N -0.170 120.289 120.400 0.099 0.000 2.178 34 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 34 D C 2.388 178.770 176.300 0.137 0.000 0.980 34 D CA 1.088 55.141 54.000 0.089 0.000 0.842 34 D CB -0.666 40.124 40.800 -0.017 0.000 0.948 34 D HN 0.484 nan 8.370 nan 0.000 0.472 35 G N 0.500 109.343 108.800 0.071 0.000 2.421 35 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.216 35 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.216 35 G C 1.538 176.513 174.900 0.125 0.000 1.171 35 G CA 0.253 45.387 45.100 0.057 0.000 0.775 35 G HN 0.205 nan 8.290 nan 0.000 0.543 36 L N -0.652 120.697 121.223 0.211 0.000 2.141 36 L HA 0.114 4.453 4.340 -0.002 0.000 0.209 36 L C 2.439 179.422 176.870 0.188 0.000 1.094 36 L CA 1.134 56.097 54.840 0.206 0.000 0.763 36 L CB -0.704 41.532 42.059 0.294 0.000 0.908 36 L HN 0.404 nan 8.230 nan 0.000 0.437 37 Y N -0.137 120.238 120.300 0.125 0.000 2.242 37 Y HA -0.213 4.334 4.550 -0.004 0.000 0.291 37 Y C 1.975 177.909 175.900 0.056 0.000 1.137 37 Y CA 2.180 60.333 58.100 0.089 0.000 1.181 37 Y CB -0.095 38.415 38.460 0.085 0.000 0.989 37 Y HN 0.329 nan 8.280 nan 0.000 0.527 38 N N -1.450 117.322 118.700 0.121 0.000 2.282 38 N HA 0.055 4.793 4.740 -0.002 0.000 0.185 38 N C -0.508 175.000 175.510 -0.004 0.000 1.099 38 N CA 0.096 53.167 53.050 0.034 0.000 0.878 38 N CB 0.531 39.095 38.487 0.129 0.000 0.993 38 N HN 0.089 nan 8.380 nan 0.000 0.481 47 I N 4.260 124.825 120.570 -0.007 0.000 2.581 47 I HA 0.427 4.596 4.170 -0.002 0.000 0.285 47 I C 0.386 176.544 176.117 0.068 0.000 1.129 47 I CA 0.233 61.516 61.300 -0.028 0.000 1.397 47 I CB 0.057 37.947 38.000 -0.183 0.000 1.399 47 I HN 0.713 nan 8.210 nan 0.000 0.537 48 R N 6.284 126.884 120.500 0.165 0.000 2.698 48 R HA 0.703 5.042 4.340 -0.002 0.000 0.275 48 R C -1.018 175.413 176.300 0.218 0.000 1.001 48 R CA -0.960 55.261 56.100 0.202 0.000 0.896 48 R CB 1.142 31.488 30.300 0.077 0.000 1.218 48 R HN 0.559 nan 8.270 nan 0.000 0.462 49 A N 0.945 123.754 122.820 -0.018 0.000 2.567 49 A HA -0.036 4.283 4.320 -0.002 0.000 0.240 49 A C 0.762 178.341 177.584 -0.009 0.000 1.053 49 A CA 0.541 52.344 52.037 -0.391 0.000 0.755 49 A CB 0.148 18.819 19.000 -0.549 0.000 0.978 49 A HN 0.823 nan 8.150 nan 0.000 0.507 50 D N 0.478 120.932 120.400 0.091 0.000 2.249 50 D HA 0.086 4.724 4.640 -0.002 0.000 0.205 50 D C 0.975 177.436 176.300 0.269 0.000 0.962 50 D CA 1.548 55.669 54.000 0.201 0.000 0.860 50 D CB 0.031 40.943 40.800 0.187 0.000 0.955 50 D HN 1.066 nan 8.370 nan 0.000 0.505 51 T N -4.671 109.914 114.554 0.052 0.000 2.883 51 T HA 0.686 5.035 4.350 -0.002 0.000 0.296 51 T C 1.286 175.502 174.700 -0.805 0.000 1.117 51 T CA 0.001 61.964 62.100 -0.228 0.000 1.006 51 T CB 1.492 70.284 68.868 -0.128 0.000 1.191 51 T HN -0.061 nan 8.240 nan 0.000 0.508 52 A N 0.321 122.311 122.820 -1.383 0.000 1.933 52 A HA -0.051 4.267 4.320 -0.002 0.000 0.218 52 A C 2.153 179.069 177.584 -1.114 0.000 1.175 52 A CA 2.040 53.213 52.037 -1.440 0.000 0.628 52 A CB -1.128 17.038 19.000 -1.391 0.000 0.814 52 A HN 1.021 nan 8.150 nan 0.000 0.444 53 E N -0.982 118.601 120.200 -1.028 0.000 2.051 53 E HA -0.283 4.066 4.350 -0.002 0.000 0.192 53 E C 1.900 178.207 176.600 -0.488 0.000 0.991 53 E CA 1.357 57.262 56.400 -0.824 0.000 0.799 53 E CB -0.377 28.686 29.700 -1.060 0.000 0.748 53 E HN 0.877 nan 8.360 nan 0.000 0.449 54 H N -0.409 118.328 119.070 -0.554 0.000 2.353 54 H HA -0.088 4.466 4.556 -0.004 0.000 0.300 54 H C 1.266 176.344 175.328 -0.418 0.000 1.090 54 H CA 0.378 56.164 56.048 -0.438 0.000 1.327 54 H CB 0.098 29.618 29.762 -0.402 0.000 1.383 54 H HN 0.116 nan 8.280 nan 0.000 0.508 58 T N 0.144 114.661 114.554 -0.061 0.000 2.788 58 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 58 T C 1.812 176.567 174.700 0.091 0.000 1.044 58 T CA 1.190 63.272 62.100 -0.029 0.000 1.139 58 T CB -0.122 68.689 68.868 -0.096 0.000 0.867 58 T HN 0.162 nan 8.240 nan 0.000 0.454 59 R N -0.401 120.126 120.500 0.044 0.000 2.066 59 R HA -0.000 4.338 4.340 -0.002 0.000 0.232 59 R C 2.358 178.377 176.300 -0.468 0.000 1.131 59 R CA 1.560 57.554 56.100 -0.176 0.000 0.955 59 R CB -0.738 29.424 30.300 -0.230 0.000 0.851 59 R HN 0.499 nan 8.270 nan 0.000 0.432 60 Y N 1.702 121.816 120.300 -0.309 0.000 2.114 60 Y HA -0.287 4.261 4.550 -0.003 0.000 0.282 60 Y C 2.309 178.035 175.900 -0.289 0.000 1.165 60 Y CA 1.915 59.882 58.100 -0.223 0.000 1.148 60 Y CB -0.307 38.034 38.460 -0.199 0.000 0.972 60 Y HN -0.067 nan 8.280 nan 0.000 0.504 61 S N 0.213 115.763 115.700 -0.250 0.000 2.399 61 S HA -0.166 4.303 4.470 -0.002 0.000 0.231 61 S C 2.189 176.575 174.600 -0.356 0.000 1.022 61 S CA 0.907 58.950 58.200 -0.263 0.000 0.983 61 S CB -0.699 62.523 63.200 0.037 0.000 0.803 61 S HN 0.651 nan 8.310 nan 0.000 0.480 62 A N 0.757 123.336 122.820 -0.403 0.000 1.968 62 A HA 0.055 4.373 4.320 -0.002 0.000 0.217 62 A C 1.717 179.021 177.584 -0.466 0.000 1.169 62 A CA 0.956 52.650 52.037 -0.572 0.000 0.638 62 A CB -0.658 18.036 19.000 -0.510 0.000 0.812 62 A HN 0.418 nan 8.150 nan 0.000 0.446 63 F N 0.063 119.730 119.950 -0.471 0.000 2.075 63 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 63 F C 2.522 177.896 175.800 -0.710 0.000 1.113 63 F CA 1.258 58.917 58.000 -0.568 0.000 1.218 63 F CB -1.090 37.346 39.000 -0.939 0.000 0.984 63 F HN 0.021 nan 8.300 nan 0.000 0.472 64 V N 0.269 119.677 119.914 -0.844 0.000 2.343 64 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 64 V C 2.211 178.068 176.094 -0.394 0.000 1.051 64 V CA 1.610 63.505 62.300 -0.675 0.000 1.036 64 V CB -0.728 30.668 31.823 -0.713 0.000 0.654 64 V HN 0.301 nan 8.190 nan 0.000 0.451 65 L N -0.314 120.640 121.223 -0.448 0.000 2.591 65 L HA 0.176 4.515 4.340 -0.002 0.000 0.228 65 L C 0.580 177.307 176.870 -0.239 0.000 1.133 65 L CA -0.053 54.536 54.840 -0.417 0.000 0.880 65 L CB 0.201 41.946 42.059 -0.523 0.000 1.033 65 L HN 0.207 nan 8.230 nan 0.000 0.450 66 V N 0.581 120.392 119.914 -0.172 0.000 6.241 66 V HA -0.266 3.852 4.120 -0.002 0.000 0.296 66 V C 0.149 176.201 176.094 -0.070 0.000 0.558 66 V CA 0.876 63.143 62.300 -0.054 0.000 0.647 66 V CB -2.125 29.699 31.823 0.002 0.000 0.380 66 V HN 0.537 nan 8.190 nan 0.000 0.685 67 K N 2.039 122.365 120.400 -0.123 0.000 2.602 67 K HA 0.305 4.623 4.320 -0.002 0.000 0.201 67 K C -1.499 175.083 176.600 -0.030 0.000 1.070 67 K CA -1.362 54.855 56.287 -0.116 0.000 1.026 67 K CB 1.646 33.968 32.500 -0.297 0.000 1.534 67 K HN 0.368 nan 8.250 nan 0.000 0.560 68 P HA -0.206 nan 4.420 nan 0.000 0.223 68 P C 1.049 178.398 177.300 0.081 0.000 1.151 68 P CA 1.089 64.239 63.100 0.084 0.000 0.787 68 P CB 0.383 32.152 31.700 0.115 0.000 0.788 69 E N 0.290 120.545 120.200 0.092 0.000 2.085 69 E HA -0.251 4.097 4.350 -0.002 0.000 0.194 69 E C 2.042 178.702 176.600 0.100 0.000 0.994 69 E CA 1.354 57.817 56.400 0.105 0.000 0.801 69 E CB -1.682 28.107 29.700 0.148 0.000 0.743 69 E HN 0.267 nan 8.360 nan 0.000 0.453 70 Y N 1.505 121.796 120.300 -0.016 0.000 2.181 70 Y HA -0.165 4.383 4.550 -0.004 0.000 0.288 70 Y C 2.381 178.249 175.900 -0.053 0.000 1.146 70 Y CA 1.571 59.648 58.100 -0.038 0.000 1.164 70 Y CB -0.053 38.323 38.460 -0.139 0.000 0.982 70 Y HN -0.070 nan 8.280 nan 0.000 0.515 71 I N -0.967 119.589 120.570 -0.023 0.000 2.179 71 I HA -0.252 3.916 4.170 -0.002 0.000 0.242 71 I C 2.372 178.481 176.117 -0.014 0.000 1.088 71 I CA 1.167 62.417 61.300 -0.083 0.000 1.357 71 I CB -1.516 36.456 38.000 -0.046 0.000 1.051 71 I HN 0.126 nan 8.210 nan 0.000 0.409 72 V N 1.156 121.085 119.914 0.026 0.000 2.295 72 V HA -0.234 3.884 4.120 -0.002 0.000 0.246 72 V C 2.440 178.556 176.094 0.037 0.000 1.049 72 V CA 1.595 63.926 62.300 0.051 0.000 1.024 72 V CB -0.703 31.153 31.823 0.055 0.000 0.648 72 V HN 0.346 nan 8.190 nan 0.000 0.447 73 K N 0.561 120.951 120.400 -0.016 0.000 2.365 73 K HA -0.030 4.288 4.320 -0.002 0.000 0.199 73 K C 1.887 178.487 176.600 0.000 0.000 1.045 73 K CA 1.444 57.731 56.287 0.000 0.000 0.962 73 K CB -0.494 31.993 32.500 -0.023 0.000 0.759 73 K HN 0.728 nan 8.250 nan 0.000 0.469 74 T N -1.973 112.509 114.554 -0.121 0.000 3.122 74 T HA 0.102 4.450 4.350 -0.002 0.000 0.250 74 T C 0.693 175.526 174.700 0.221 0.000 1.067 74 T CA -0.341 61.710 62.100 -0.081 0.000 0.966 74 T CB -0.015 68.644 68.868 -0.349 0.000 1.002 74 T HN -0.179 nan 8.240 nan 0.000 0.542 75 T N 3.104 117.810 114.554 0.253 0.000 2.909 75 T HA 0.469 4.818 4.350 -0.002 0.000 0.289 75 T C 0.059 174.926 174.700 0.279 0.000 1.005 75 T CA -0.762 61.529 62.100 0.319 0.000 1.084 75 T CB 1.069 70.084 68.868 0.244 0.000 0.975 75 T HN 0.293 nan 8.240 nan 0.000 0.509 76 L N 5.694 127.036 121.223 0.199 0.000 2.747 76 L HA 0.025 4.364 4.340 -0.002 0.000 0.286 76 L C -1.590 175.231 176.870 -0.081 0.000 1.216 76 L CA -0.635 54.205 54.840 -0.000 0.000 0.930 76 L CB 0.303 42.362 42.059 0.001 0.000 1.216 76 L HN 0.453 nan 8.230 nan 0.000 0.486 77 P HA -0.213 nan 4.420 nan 0.000 0.216 77 P C 1.188 178.438 177.300 -0.083 0.000 1.150 77 P CA 2.116 65.124 63.100 -0.153 0.000 0.843 77 P CB 0.033 31.594 31.700 -0.232 0.000 0.787 78 A N -0.730 122.038 122.820 -0.087 0.000 2.125 78 A HA -0.216 4.102 4.320 -0.002 0.000 0.219 78 A C 2.025 179.583 177.584 -0.042 0.000 1.156 78 A CA 1.426 53.427 52.037 -0.060 0.000 0.671 78 A CB -0.976 17.988 19.000 -0.060 0.000 0.794 78 A HN 0.280 nan 8.150 nan 0.000 0.459 79 Q N -1.366 118.417 119.800 -0.028 0.000 2.352 79 Q HA 0.034 4.372 4.340 -0.002 0.000 0.212 79 Q C 1.856 177.860 176.000 0.007 0.000 0.888 79 Q CA 0.177 55.974 55.803 -0.011 0.000 0.934 79 Q CB 0.142 28.879 28.738 -0.002 0.000 1.093 79 Q HN 0.757 nan 8.270 nan 0.000 0.523 80 Q N 0.789 120.594 119.800 0.009 0.000 2.084 80 Q HA -0.172 4.166 4.340 -0.002 0.000 0.202 80 Q C 0.928 176.939 176.000 0.018 0.000 0.978 80 Q CA 1.193 57.011 55.803 0.025 0.000 0.844 80 Q CB 0.096 28.849 28.738 0.024 0.000 0.898 80 Q HN 0.319 nan 8.270 nan 0.000 0.426 81 D N 0.310 120.713 120.400 0.004 0.000 2.350 81 D HA -0.072 4.566 4.640 -0.002 0.000 0.216 81 D C 1.359 177.660 176.300 0.002 0.000 0.968 81 D CA 0.748 54.749 54.000 0.002 0.000 0.894 81 D CB 0.094 40.890 40.800 -0.007 0.000 0.909 81 D HN 0.253 nan 8.370 nan 0.000 0.520 82 L N -0.277 120.947 121.223 0.002 0.000 2.558 82 L HA 0.137 4.476 4.340 -0.002 0.000 0.225 82 L C 0.747 177.623 176.870 0.009 0.000 1.128 82 L CA 0.043 54.883 54.840 -0.000 0.000 0.868 82 L CB 0.060 42.114 42.059 -0.008 0.000 1.006 82 L HN -0.089 nan 8.230 nan 0.000 0.454 83 L N -0.053 121.183 121.223 0.022 0.000 2.399 83 L HA 0.242 4.581 4.340 -0.002 0.000 0.266 83 L C -0.134 176.754 176.870 0.030 0.000 1.114 83 L CA -0.286 54.573 54.840 0.032 0.000 0.804 83 L CB 0.781 42.873 42.059 0.055 0.000 1.146 83 L HN -0.115 nan 8.230 nan 0.000 0.451 84 D N 1.907 122.326 120.400 0.031 0.000 2.461 84 D HA 0.154 4.793 4.640 -0.002 0.000 0.240 84 D C 0.520 176.851 176.300 0.052 0.000 1.094 84 D CA -0.289 53.731 54.000 0.033 0.000 0.868 84 D CB 1.363 42.176 40.800 0.022 0.000 1.062 84 D HN 0.505 nan 8.370 nan 0.000 0.530 85 I N 3.427 124.031 120.570 0.058 0.000 2.394 85 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 85 I C 1.649 177.817 176.117 0.086 0.000 1.136 85 I CA 0.969 62.315 61.300 0.076 0.000 1.425 85 I CB 0.358 38.398 38.000 0.068 0.000 1.079 85 I HN 0.139 nan 8.210 nan 0.000 0.425 86 K N 1.045 121.487 120.400 0.070 0.000 2.097 86 K HA -0.050 4.268 4.320 -0.002 0.000 0.206 86 K C 1.986 178.639 176.600 0.089 0.000 1.049 86 K CA 1.505 57.836 56.287 0.073 0.000 0.933 86 K CB -0.487 32.046 32.500 0.055 0.000 0.717 86 K HN 0.465 nan 8.250 nan 0.000 0.442 87 A N 0.259 123.127 122.820 0.080 0.000 1.929 87 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 87 A C 2.124 179.792 177.584 0.140 0.000 1.176 87 A CA 1.049 53.138 52.037 0.086 0.000 0.628 87 A CB -0.497 18.527 19.000 0.040 0.000 0.816 87 A HN 0.207 nan 8.150 nan 0.000 0.444 88 I N -0.471 120.184 120.570 0.142 0.000 2.179 88 I HA -0.282 3.886 4.170 -0.002 0.000 0.242 88 I C 2.550 178.858 176.117 0.317 0.000 1.088 88 I CA 1.900 63.344 61.300 0.240 0.000 1.357 88 I CB -0.396 37.734 38.000 0.217 0.000 1.051 88 I HN 0.525 nan 8.210 nan 0.000 0.409 89 E N 1.322 121.650 120.200 0.213 0.000 2.038 89 E HA -0.272 4.076 4.350 -0.002 0.000 0.195 89 E C 1.982 178.690 176.600 0.179 0.000 1.000 89 E CA 1.790 58.298 56.400 0.180 0.000 0.803 89 E CB 0.036 29.808 29.700 0.120 0.000 0.750 89 E HN 0.398 nan 8.360 nan 0.000 0.448 90 N N -0.002 118.796 118.700 0.163 0.000 2.104 90 N HA -0.194 4.544 4.740 -0.002 0.000 0.190 90 N C 1.252 176.864 175.510 0.169 0.000 1.024 90 N CA 1.397 54.531 53.050 0.139 0.000 0.853 90 N CB -0.691 37.865 38.487 0.115 0.000 1.008 90 N HN 0.409 nan 8.380 nan 0.000 0.424 91 W N 1.751 123.070 121.300 0.031 0.000 2.388 91 W HA 0.041 4.699 4.660 -0.003 0.000 0.294 91 W C 2.236 178.786 176.519 0.052 0.000 1.212 91 W CA 1.863 59.207 57.345 -0.002 0.000 1.271 91 W CB -0.348 29.101 29.460 -0.019 0.000 1.126 91 W HN 0.067 nan 8.180 nan 0.000 0.535 92 A N 0.489 123.456 122.820 0.244 0.000 1.902 92 A HA -0.204 4.114 4.320 -0.002 0.000 0.217 92 A C 2.065 179.745 177.584 0.160 0.000 1.181 92 A CA 1.940 54.114 52.037 0.229 0.000 0.623 92 A CB -0.861 18.370 19.000 0.384 0.000 0.818 92 A HN 0.372 nan 8.150 nan 0.000 0.443 93 K N -0.727 119.721 120.400 0.080 0.000 2.062 93 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 93 K C 1.594 178.165 176.600 -0.049 0.000 1.051 93 K CA 1.290 57.599 56.287 0.037 0.000 0.941 93 K CB -0.016 32.511 32.500 0.044 0.000 0.719 93 K HN 0.372 nan 8.250 nan 0.000 0.440 94 E N 0.232 120.362 120.200 -0.117 0.000 2.299 94 E HA -0.009 4.339 4.350 -0.002 0.000 0.193 94 E C 0.174 176.573 176.600 -0.336 0.000 0.998 94 E CA 0.435 56.733 56.400 -0.169 0.000 0.851 94 E CB 0.200 29.832 29.700 -0.115 0.000 0.795 94 E HN 0.160 nan 8.360 nan 0.000 0.492 95 T N 2.226 116.412 114.554 -0.614 0.000 2.851 95 T HA 0.032 4.381 4.350 -0.002 0.000 0.298 95 T C 0.091 174.290 174.700 -0.835 0.000 0.977 95 T CA -0.163 61.336 62.100 -1.001 0.000 1.126 95 T CB 0.850 68.548 68.868 -1.949 0.000 0.916 95 T HN -0.129 nan 8.240 nan 0.000 0.529 96 D N 3.302 123.391 120.400 -0.519 0.000 2.563 96 D HA 0.123 4.762 4.640 -0.002 0.000 0.222 96 D C -0.458 175.777 176.300 -0.108 0.000 1.145 96 D CA -0.698 53.172 54.000 -0.217 0.000 1.001 96 D CB -0.041 40.715 40.800 -0.073 0.000 1.049 96 D HN 0.443 nan 8.370 nan 0.000 0.515 97 W N 1.708 123.035 121.300 0.045 0.000 2.257 97 W HA 0.270 4.929 4.660 -0.001 0.000 0.337 97 W C 1.141 177.767 176.519 0.178 0.000 1.321 97 W CA -0.593 56.836 57.345 0.140 0.000 1.267 97 W CB 0.726 30.204 29.460 0.031 0.000 1.187 97 W HN 0.398 nan 8.180 nan 0.000 0.565 98 A N 2.690 125.816 122.820 0.510 0.000 2.628 98 A HA 0.651 4.970 4.320 -0.002 0.000 0.267 98 A C 0.477 178.235 177.584 0.289 0.000 1.159 98 A CA 0.378 52.605 52.037 0.316 0.000 0.972 98 A CB -0.190 18.935 19.000 0.208 0.000 1.211 98 A HN 1.184 nan 8.150 nan 0.000 0.576 99 G N -1.107 107.960 108.800 0.445 0.000 2.361 99 G HA2 0.448 4.407 3.960 -0.002 0.000 0.331 99 G HA3 0.448 4.407 3.960 -0.002 0.000 0.331 99 G C -1.903 173.091 174.900 0.158 0.000 1.324 99 G CA -0.211 45.040 45.100 0.251 0.000 0.984 99 G HN 1.178 nan 8.290 nan 0.000 0.586 100 L N 0.020 121.188 121.223 -0.091 0.000 2.436 100 L HA 0.867 5.205 4.340 -0.002 0.000 0.268 100 L C -0.446 176.445 176.870 0.035 0.000 0.974 100 L CA -0.615 54.106 54.840 -0.198 0.000 0.826 100 L CB 2.034 43.653 42.059 -0.733 0.000 1.291 100 L HN 0.814 nan 8.230 nan 0.000 0.406 101 E N 4.058 124.375 120.200 0.195 0.000 2.185 101 E HA 0.480 4.828 4.350 -0.002 0.000 0.261 101 E C -1.658 175.040 176.600 0.163 0.000 0.879 101 E CA -0.741 55.764 56.400 0.175 0.000 0.756 101 E CB 1.744 31.616 29.700 0.287 0.000 1.152 101 E HN 0.508 nan 8.360 nan 0.000 0.416 102 V N 5.806 125.778 119.914 0.097 0.000 2.408 102 V HA 0.040 4.158 4.120 -0.002 0.000 0.267 102 V C 1.133 177.297 176.094 0.116 0.000 1.047 102 V CA -0.173 62.199 62.300 0.121 0.000 0.937 102 V CB 1.071 32.911 31.823 0.029 0.000 0.999 102 V HN 0.704 nan 8.190 nan 0.000 0.472 103 V N 4.064 124.071 119.914 0.155 0.000 2.446 103 V HA 0.275 4.393 4.120 -0.002 0.000 0.244 103 V C 0.899 177.062 176.094 0.114 0.000 1.039 103 V CA 1.608 63.980 62.300 0.120 0.000 1.045 103 V CB -0.085 31.819 31.823 0.134 0.000 0.681 103 V HN 0.953 nan 8.190 nan 0.000 0.459 104 A N -1.769 121.136 122.820 0.142 0.000 2.594 104 A HA 0.633 4.952 4.320 -0.002 0.000 0.296 104 A C -1.248 176.446 177.584 0.183 0.000 1.061 104 A CA -0.485 51.631 52.037 0.131 0.000 0.689 104 A CB 1.127 20.191 19.000 0.107 0.000 1.280 104 A HN 0.392 nan 8.150 nan 0.000 0.406 105 H N 0.953 120.037 119.070 0.023 0.000 2.609 105 H HA 0.600 5.155 4.556 -0.003 0.000 0.344 105 H C -1.323 173.998 175.328 -0.013 0.000 1.040 105 H CA -0.276 55.765 56.048 -0.011 0.000 1.216 105 H CB 1.709 31.437 29.762 -0.055 0.000 1.529 105 H HN 0.497 nan 8.280 nan 0.000 0.519 106 T N 8.342 122.785 114.554 -0.184 0.000 3.250 106 T HA 0.151 4.499 4.350 -0.002 0.000 0.391 106 T C -1.880 172.631 174.700 -0.315 0.000 1.502 106 T CA -1.252 60.725 62.100 -0.205 0.000 1.320 106 T CB 1.121 69.960 68.868 -0.047 0.000 1.102 106 T HN 0.573 nan 8.240 nan 0.000 0.610 107 P HA 0.024 nan 4.420 nan 0.000 0.223 107 P C 0.369 177.647 177.300 -0.038 0.000 1.151 107 P CA 0.728 63.614 63.100 -0.355 0.000 0.787 107 P CB 0.315 31.806 31.700 -0.348 0.000 0.788 108 K N -0.291 120.089 120.400 -0.032 0.000 3.205 108 K HA 0.175 4.493 4.320 -0.002 0.000 0.202 108 K C 0.880 177.512 176.600 0.052 0.000 1.160 108 K CA -0.366 55.950 56.287 0.048 0.000 0.995 108 K CB 0.192 32.712 32.500 0.033 0.000 1.041 108 K HN -0.083 nan 8.250 nan 0.000 0.507 109 L N 0.474 121.730 121.223 0.054 0.000 2.046 109 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 109 L C 0.811 177.745 176.870 0.106 0.000 1.077 109 L CA 1.743 56.604 54.840 0.034 0.000 0.747 109 L CB 0.029 42.046 42.059 -0.070 0.000 0.896 109 L HN 0.318 nan 8.230 nan 0.000 0.432 110 S N -3.515 112.291 115.700 0.176 0.000 2.851 110 S HA 0.221 4.689 4.470 -0.002 0.000 0.313 110 S C 0.776 175.488 174.600 0.187 0.000 1.163 110 S CA -0.053 58.284 58.200 0.228 0.000 0.850 110 S CB 1.208 64.648 63.200 0.400 0.000 1.245 110 S HN -0.103 nan 8.310 nan 0.000 0.558 111 K N 0.635 121.130 120.400 0.157 0.000 2.152 111 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 111 K C 1.713 178.352 176.600 0.065 0.000 1.048 111 K CA 1.913 58.259 56.287 0.097 0.000 0.933 111 K CB -1.021 31.522 32.500 0.073 0.000 0.721 111 K HN 0.783 nan 8.250 nan 0.000 0.447 112 R N -1.541 118.993 120.500 0.057 0.000 2.549 112 R HA 0.281 4.619 4.340 -0.002 0.000 0.344 112 R C -0.332 175.852 176.300 -0.193 0.000 0.979 112 R CA -0.366 55.660 56.100 -0.123 0.000 1.140 112 R CB -0.022 30.148 30.300 -0.217 0.000 1.377 112 R HN 0.352 nan 8.270 nan 0.000 0.541 113 H N 0.443 119.646 119.070 0.221 0.000 2.731 113 H HA 0.813 5.368 4.556 -0.001 0.000 0.368 113 H C -0.824 174.651 175.328 0.245 0.000 1.168 113 H CA -0.374 55.828 56.048 0.256 0.000 1.181 113 H CB 2.173 31.911 29.762 -0.040 0.000 1.743 113 H HN 0.307 nan 8.280 nan 0.000 0.547 114 A N 1.185 124.220 122.820 0.358 0.000 2.556 114 A HA 0.587 4.906 4.320 -0.002 0.000 0.294 114 A C -1.256 176.427 177.584 0.166 0.000 1.091 114 A CA -0.763 51.340 52.037 0.110 0.000 0.704 114 A CB 1.820 20.688 19.000 -0.221 0.000 1.300 114 A HN 0.674 nan 8.150 nan 0.000 0.406 115 Q N -0.263 119.611 119.800 0.123 0.000 2.387 115 Q HA 0.708 5.047 4.340 -0.002 0.000 0.273 115 Q C -1.546 174.622 176.000 0.280 0.000 1.089 115 Q CA -0.895 55.039 55.803 0.218 0.000 0.824 115 Q CB 2.814 31.608 28.738 0.093 0.000 1.367 115 Q HN 0.543 nan 8.270 nan 0.000 0.443 116 V N 1.237 121.380 119.914 0.383 0.000 2.569 116 V HA 0.303 4.421 4.120 -0.002 0.000 0.301 116 V C -0.902 175.442 176.094 0.418 0.000 1.044 116 V CA -0.758 61.757 62.300 0.360 0.000 0.874 116 V CB 1.799 33.804 31.823 0.304 0.000 1.002 116 V HN 0.727 nan 8.190 nan 0.000 0.424 117 E N 4.890 125.278 120.200 0.314 0.000 2.175 117 E HA 0.726 5.075 4.350 -0.002 0.000 0.278 117 E C -1.494 175.313 176.600 0.345 0.000 0.969 117 E CA -0.464 56.081 56.400 0.242 0.000 0.796 117 E CB 1.473 31.276 29.700 0.171 0.000 1.104 117 E HN 0.599 nan 8.360 nan 0.000 0.395 118 F N 0.939 121.011 119.950 0.203 0.000 2.686 118 F HA 0.571 5.097 4.527 -0.001 0.000 0.311 118 F C -1.590 174.316 175.800 0.176 0.000 1.128 118 F CA -1.223 56.869 58.000 0.154 0.000 0.946 118 F CB 1.166 40.232 39.000 0.109 0.000 1.336 118 F HN 0.116 nan 8.300 nan 0.000 0.457 119 K N 1.698 122.240 120.400 0.237 0.000 2.358 119 K HA 0.765 5.084 4.320 -0.002 0.000 0.260 119 K C -1.164 175.539 176.600 0.171 0.000 0.956 119 K CA -1.003 55.293 56.287 0.015 0.000 0.834 119 K CB 2.085 34.408 32.500 -0.296 0.000 1.102 119 K HN 0.868 nan 8.250 nan 0.000 0.431 120 A N 3.795 126.805 122.820 0.315 0.000 2.249 120 A HA 0.449 4.767 4.320 -0.002 0.000 0.314 120 A C -1.218 176.636 177.584 0.451 0.000 1.290 120 A CA -0.490 51.859 52.037 0.521 0.000 0.893 120 A CB 0.084 19.619 19.000 0.892 0.000 1.165 120 A HN 0.622 nan 8.150 nan 0.000 0.530 121 Y N 1.428 121.995 120.300 0.445 0.000 2.320 121 Y HA 0.599 5.147 4.550 -0.003 0.000 0.324 121 Y C 0.090 176.228 175.900 0.397 0.000 1.190 121 Y CA -0.083 58.172 58.100 0.258 0.000 1.215 121 Y CB 1.262 39.790 38.460 0.112 0.000 1.221 121 Y HN 0.713 nan 8.280 nan 0.000 0.486 122 F N -1.978 118.083 119.950 0.184 0.000 2.686 122 F HA 0.772 5.297 4.527 -0.003 0.000 0.311 122 F C -1.360 174.430 175.800 -0.017 0.000 1.128 122 F CA -1.499 56.514 58.000 0.022 0.000 0.946 122 F CB 1.096 39.953 39.000 -0.238 0.000 1.336 122 F HN -0.003 nan 8.300 nan 0.000 0.457 123 K N 0.597 121.052 120.400 0.092 0.000 2.159 123 K HA 0.838 5.156 4.320 -0.002 0.000 0.266 123 K C -0.411 176.223 176.600 0.056 0.000 0.975 123 K CA -0.327 55.964 56.287 0.006 0.000 0.865 123 K CB 1.559 34.070 32.500 0.018 0.000 1.087 123 K HN 1.037 nan 8.250 nan 0.000 0.446 124 T N -0.988 113.567 114.554 0.002 0.000 2.887 124 T HA 0.437 4.785 4.350 -0.002 0.000 0.292 124 T C -1.958 172.741 174.700 -0.002 0.000 1.087 124 T CA -1.908 60.209 62.100 0.028 0.000 1.009 124 T CB 1.505 70.405 68.868 0.053 0.000 1.203 124 T HN 0.256 nan 8.240 nan 0.000 0.518 125 P HA -0.143 nan 4.420 nan 0.000 0.218 125 P C 0.578 177.872 177.300 -0.011 0.000 1.154 125 P CA 1.545 64.642 63.100 -0.003 0.000 0.872 125 P CB -0.177 31.523 31.700 0.000 0.000 0.790 126 D N -1.693 118.699 120.400 -0.014 0.000 2.224 126 D HA 0.215 4.853 4.640 -0.002 0.000 0.205 126 D C 1.365 177.642 176.300 -0.038 0.000 0.965 126 D CA 1.394 55.380 54.000 -0.023 0.000 0.852 126 D CB -0.217 40.570 40.800 -0.022 0.000 0.947 126 D HN 0.314 nan 8.370 nan 0.000 0.494 127 G N -0.778 107.991 108.800 -0.052 0.000 2.320 127 G HA2 0.079 4.038 3.960 -0.002 0.000 0.274 127 G HA3 0.079 4.038 3.960 -0.002 0.000 0.274 127 G C -1.873 172.966 174.900 -0.102 0.000 1.324 127 G CA -1.106 43.958 45.100 -0.060 0.000 0.957 127 G HN 0.085 nan 8.290 nan 0.000 0.481 128 L N 1.648 122.816 121.223 -0.092 0.000 2.361 128 L HA 0.508 4.847 4.340 -0.002 0.000 0.278 128 L C 0.481 177.236 176.870 -0.190 0.000 1.113 128 L CA 0.186 54.959 54.840 -0.112 0.000 0.849 128 L CB 0.925 42.965 42.059 -0.031 0.000 1.155 128 L HN 0.538 nan 8.230 nan 0.000 0.452 129 Q N 3.417 122.947 119.800 -0.449 0.000 2.416 129 Q HA 0.860 5.199 4.340 -0.002 0.000 0.279 129 Q C -1.168 174.381 176.000 -0.751 0.000 1.101 129 Q CA -0.958 54.443 55.803 -0.670 0.000 0.830 129 Q CB 2.285 30.369 28.738 -1.090 0.000 1.402 129 Q HN 0.660 nan 8.270 nan 0.000 0.445 130 A N 0.902 123.383 122.820 -0.565 0.000 2.449 130 A HA 0.540 4.859 4.320 -0.002 0.000 0.302 130 A C -1.288 176.190 177.584 -0.177 0.000 1.048 130 A CA -0.707 51.051 52.037 -0.464 0.000 0.708 130 A CB 1.034 19.570 19.000 -0.774 0.000 1.274 130 A HN 0.662 nan 8.150 nan 0.000 0.410 131 H N 1.943 121.123 119.070 0.184 0.000 2.782 131 H HA 0.151 4.706 4.556 -0.002 0.000 0.285 131 H C -0.542 174.820 175.328 0.057 0.000 1.093 131 H CA 0.431 56.597 56.048 0.196 0.000 1.410 131 H CB 0.442 30.383 29.762 0.298 0.000 1.439 131 H HN 0.776 nan 8.280 nan 0.000 0.469 132 H N 3.914 122.985 119.070 0.002 0.000 2.640 132 H HA 0.152 4.707 4.556 -0.003 0.000 0.297 132 H C -0.558 174.658 175.328 -0.187 0.000 1.073 132 H CA -0.635 55.338 56.048 -0.125 0.000 1.305 132 H CB 0.517 30.228 29.762 -0.085 0.000 1.404 132 H HN 0.589 nan 8.280 nan 0.000 0.459 133 E N 4.572 124.572 120.200 -0.333 0.000 2.288 133 E HA 0.167 4.516 4.350 -0.002 0.000 0.268 133 E C -1.262 175.094 176.600 -0.408 0.000 0.885 133 E CA -1.161 54.952 56.400 -0.478 0.000 0.767 133 E CB 3.091 32.307 29.700 -0.806 0.000 1.220 133 E HN 0.418 nan 8.360 nan 0.000 0.427 134 L N 1.475 122.587 121.223 -0.184 0.000 2.318 134 L HA 0.369 4.707 4.340 -0.002 0.000 0.277 134 L C -0.953 175.972 176.870 0.091 0.000 1.008 134 L CA -0.136 54.688 54.840 -0.026 0.000 0.846 134 L CB 1.398 43.432 42.059 -0.042 0.000 1.220 134 L HN 0.272 nan 8.230 nan 0.000 0.423 135 S N 2.266 118.119 115.700 0.255 0.000 2.509 135 S HA 0.763 5.232 4.470 -0.002 0.000 0.297 135 S C -0.361 174.310 174.600 0.117 0.000 1.118 135 S CA -0.499 57.861 58.200 0.268 0.000 1.074 135 S CB 1.550 65.062 63.200 0.521 0.000 1.038 135 S HN 0.675 nan 8.310 nan 0.000 0.498 136 T N 3.081 117.542 114.554 -0.155 0.000 2.856 136 T HA 0.682 5.031 4.350 -0.002 0.000 0.283 136 T C -1.079 173.398 174.700 -0.372 0.000 1.008 136 T CA -0.280 61.737 62.100 -0.139 0.000 0.997 136 T CB 0.385 69.182 68.868 -0.118 0.000 0.992 136 T HN 0.358 nan 8.240 nan 0.000 0.454 137 F N 0.871 120.945 119.950 0.205 0.000 2.577 137 F HA 0.731 5.257 4.527 -0.002 0.000 0.318 137 F C -0.153 175.935 175.800 0.481 0.000 1.065 137 F CA -1.126 57.075 58.000 0.334 0.000 0.929 137 F CB 1.742 40.898 39.000 0.260 0.000 1.237 137 F HN 0.283 nan 8.300 nan 0.000 0.468 138 V N 2.428 122.727 119.914 0.640 0.000 2.735 138 V HA 0.485 4.603 4.120 -0.002 0.000 0.310 138 V C -0.993 175.238 176.094 0.229 0.000 1.061 138 V CA -0.859 61.631 62.300 0.316 0.000 0.913 138 V CB 1.990 33.884 31.823 0.118 0.000 1.005 138 V HN 0.742 nan 8.190 nan 0.000 0.428 139 K N 5.860 126.100 120.400 -0.266 0.000 2.248 139 K HA 0.619 4.938 4.320 -0.002 0.000 0.281 139 K C -1.139 175.316 176.600 -0.242 0.000 1.054 139 K CA -0.369 55.558 56.287 -0.600 0.000 0.903 139 K CB 0.868 32.685 32.500 -1.138 0.000 1.077 139 K HN 0.642 nan 8.250 nan 0.000 0.474 140 I N 2.728 123.251 120.570 -0.078 0.000 2.465 140 I HA 0.145 4.314 4.170 -0.002 0.000 0.291 140 I C -0.199 175.911 176.117 -0.011 0.000 1.014 140 I CA -1.013 60.276 61.300 -0.018 0.000 1.093 140 I CB 1.982 39.991 38.000 0.015 0.000 1.267 140 I HN 0.278 nan 8.210 nan 0.000 0.431 141 K N 2.813 123.188 120.400 -0.042 0.000 2.355 141 K HA 0.262 4.581 4.320 -0.002 0.000 0.270 141 K C 0.424 177.024 176.600 -0.000 0.000 1.003 141 K CA -0.027 56.241 56.287 -0.031 0.000 0.957 141 K CB 0.498 32.976 32.500 -0.037 0.000 0.939 141 K HN 0.819 nan 8.250 nan 0.000 0.482 142 N N 0.472 119.176 118.700 0.006 0.000 2.453 142 N HA 0.320 5.059 4.740 -0.002 0.000 0.253 142 N C 0.734 176.245 175.510 0.001 0.000 1.252 142 N CA 0.261 53.320 53.050 0.016 0.000 0.917 142 N CB -0.070 38.426 38.487 0.016 0.000 1.117 142 N HN 0.686 nan 8.380 nan 0.000 0.442 143 K N -0.673 119.728 120.400 0.001 0.000 2.994 143 K HA 0.679 4.998 4.320 -0.002 0.000 0.231 143 K C 0.928 177.526 176.600 -0.003 0.000 1.174 143 K CA 0.437 56.721 56.287 -0.005 0.000 1.221 143 K CB -0.571 31.923 32.500 -0.010 0.000 1.166 143 K HN 1.373 nan 8.250 nan 0.000 0.453 144 A N -1.520 121.299 122.820 -0.001 0.000 1.996 144 A HA 0.534 4.853 4.320 -0.002 0.000 0.185 144 A C 0.804 178.388 177.584 0.000 0.000 1.803 144 A CA 1.327 53.364 52.037 0.001 0.000 1.335 144 A CB -0.021 18.982 19.000 0.005 0.000 1.486 144 A HN 1.299 nan 8.150 nan 0.000 0.408 145 N N -1.517 117.182 118.700 -0.001 0.000 3.501 145 N HA 0.415 5.154 4.740 -0.002 0.000 0.235 145 N C 0.269 175.776 175.510 -0.005 0.000 1.442 145 N CA 0.313 53.362 53.050 -0.002 0.000 0.872 145 N CB 0.186 38.673 38.487 0.001 0.000 1.414 145 N HN 0.538 nan 8.380 nan 0.000 0.485 146 S N -0.405 115.291 115.700 -0.006 0.000 2.607 146 S HA 0.119 4.587 4.470 -0.002 0.000 0.224 146 S C 0.210 174.800 174.600 -0.017 0.000 0.969 146 S CA 0.988 59.181 58.200 -0.011 0.000 0.927 146 S CB -1.250 61.944 63.200 -0.010 0.000 0.772 146 S HN 1.011 nan 8.310 nan 0.000 0.533 147 D N 0.427 120.820 120.400 -0.012 0.000 2.399 147 D HA 0.588 5.226 4.640 -0.002 0.000 0.241 147 D C -0.033 176.250 176.300 -0.028 0.000 1.133 147 D CA -0.076 53.915 54.000 -0.015 0.000 0.890 147 D CB 1.350 42.149 40.800 -0.002 0.000 1.201 147 D HN 0.460 nan 8.370 nan 0.000 0.432 148 A N 0.825 123.612 122.820 -0.055 0.000 2.423 148 A HA 0.717 5.035 4.320 -0.002 0.000 0.304 148 A C -0.331 177.180 177.584 -0.122 0.000 1.104 148 A CA -0.808 51.173 52.037 -0.094 0.000 0.757 148 A CB 2.322 21.220 19.000 -0.170 0.000 1.313 148 A HN 0.629 nan 8.150 nan 0.000 0.423 149 S N -0.861 114.764 115.700 -0.125 0.000 2.599 149 S HA 0.616 5.085 4.470 -0.002 0.000 0.287 149 S C -1.428 172.994 174.600 -0.297 0.000 1.105 149 S CA -0.299 57.783 58.200 -0.196 0.000 0.899 149 S CB 0.765 63.838 63.200 -0.213 0.000 1.100 149 S HN 0.588 nan 8.310 nan 0.000 0.482 150 W N 1.470 122.649 121.300 -0.201 0.000 2.376 150 W HA 0.584 5.242 4.660 -0.004 0.000 0.322 150 W C -0.821 175.534 176.519 -0.274 0.000 1.160 150 W CA -0.197 57.090 57.345 -0.096 0.000 1.218 150 W CB 0.579 29.992 29.460 -0.077 0.000 1.205 150 W HN 0.533 nan 8.180 nan 0.000 0.559 151 Y N 2.142 122.728 120.300 0.477 0.000 2.477 151 Y HA 0.325 4.874 4.550 -0.002 0.000 0.347 151 Y C -0.471 175.722 175.900 0.489 0.000 0.981 151 Y CA -1.556 56.770 58.100 0.375 0.000 1.033 151 Y CB 1.246 39.823 38.460 0.196 0.000 1.245 151 Y HN 0.218 nan 8.280 nan 0.000 0.455 152 F N 4.033 124.215 119.950 0.386 0.000 2.427 152 F HA 0.428 4.954 4.527 -0.003 0.000 0.352 152 F C -0.783 175.041 175.800 0.039 0.000 1.100 152 F CA -0.766 57.273 58.000 0.065 0.000 1.191 152 F CB 0.358 39.386 39.000 0.048 0.000 1.128 152 F HN 0.334 nan 8.300 nan 0.000 0.533 153 L N 6.532 127.324 121.223 -0.720 0.000 2.295 153 L HA 0.165 4.503 4.340 -0.002 0.000 0.288 153 L C -0.083 176.115 176.870 -1.120 0.000 1.079 153 L CA -0.414 54.066 54.840 -0.600 0.000 0.830 153 L CB 0.236 42.138 42.059 -0.262 0.000 1.200 153 L HN 0.563 nan 8.230 nan 0.000 0.438 154 D N 6.728 126.667 120.400 -0.768 0.000 2.325 154 D HA 0.119 4.758 4.640 -0.002 0.000 0.251 154 D C -1.591 174.570 176.300 -0.233 0.000 1.196 154 D CA -1.471 52.220 54.000 -0.515 0.000 0.866 154 D CB 1.782 42.548 40.800 -0.056 0.000 1.101 154 D HN 0.287 nan 8.370 nan 0.000 0.476 155 P HA 0.001 nan 4.420 nan 0.000 0.255 155 P C 0.996 178.280 177.300 -0.026 0.000 1.248 155 P CA 0.389 63.447 63.100 -0.071 0.000 0.807 155 P CB 0.223 31.895 31.700 -0.047 0.000 1.150 156 T N -2.900 111.646 114.554 -0.013 0.000 3.037 156 T HA 0.091 4.439 4.350 -0.002 0.000 0.252 156 T C 0.928 175.616 174.700 -0.019 0.000 1.073 156 T CA 0.044 62.134 62.100 -0.016 0.000 1.091 156 T CB -1.027 67.825 68.868 -0.026 0.000 0.935 156 T HN -0.040 nan 8.240 nan 0.000 0.488 157 V N 2.433 122.338 119.914 -0.015 0.000 2.614 157 V HA 0.629 4.748 4.120 -0.002 0.000 0.291 157 V C 0.576 176.659 176.094 -0.017 0.000 1.049 157 V CA -0.926 61.365 62.300 -0.015 0.000 1.038 157 V CB 0.566 32.383 31.823 -0.009 0.000 0.980 157 V HN 0.531 nan 8.190 nan 0.000 0.481 161 V N 2.076 121.857 119.914 -0.222 0.000 2.539 161 V HA 0.528 4.646 4.120 -0.002 0.000 0.292 161 V C 0.572 176.504 176.094 -0.270 0.000 1.045 161 V CA -0.482 61.591 62.300 -0.378 0.000 0.945 161 V CB 1.859 33.165 31.823 -0.861 0.000 0.993 161 V HN 0.659 nan 8.190 nan 0.000 0.464 162 T N 4.324 118.748 114.554 -0.217 0.000 2.729 162 T HA 0.129 4.477 4.350 -0.002 0.000 0.296 162 T C 1.031 175.716 174.700 -0.024 0.000 0.928 162 T CA -0.370 61.674 62.100 -0.094 0.000 1.045 162 T CB 1.142 69.971 68.868 -0.066 0.000 0.902 162 T HN 0.646 nan 8.240 nan 0.000 0.500 163 Q N 2.684 122.524 119.800 0.066 0.000 2.135 163 Q HA -0.103 4.235 4.340 -0.002 0.000 0.204 163 Q C 1.629 177.720 176.000 0.153 0.000 0.981 163 Q CA 1.525 57.446 55.803 0.196 0.000 0.856 163 Q CB 0.025 28.843 28.738 0.134 0.000 0.902 163 Q HN 0.650 nan 8.270 nan 0.000 0.425 164 K N -0.206 120.240 120.400 0.077 0.000 2.379 164 K HA 0.078 4.396 4.320 -0.002 0.000 0.194 164 K C 0.873 177.504 176.600 0.051 0.000 1.031 164 K CA -0.033 56.286 56.287 0.054 0.000 1.037 164 K CB 0.444 32.961 32.500 0.029 0.000 0.824 164 K HN 0.140 nan 8.250 nan 0.000 0.516 165 Q N 1.057 120.885 119.800 0.048 0.000 2.317 165 Q HA 0.207 4.546 4.340 -0.002 0.000 0.229 165 Q C -2.429 173.606 176.000 0.058 0.000 0.984 165 Q CA -1.979 53.841 55.803 0.029 0.000 0.911 165 Q CB 0.361 29.096 28.738 -0.006 0.000 1.217 165 Q HN -0.077 nan 8.270 nan 0.000 0.501 166 P HA -0.044 nan 4.420 nan 0.000 0.267 166 P C -0.306 177.046 177.300 0.088 0.000 1.200 166 P CA -0.077 63.057 63.100 0.056 0.000 0.772 166 P CB 0.381 32.097 31.700 0.027 0.000 0.855 167 C N 4.302 123.683 119.300 0.135 0.000 2.679 167 C HA 0.076 4.534 4.460 -0.002 0.000 0.417 167 C C 2.447 177.517 174.990 0.133 0.000 1.302 167 C CA -0.158 58.997 59.018 0.229 0.000 1.973 167 C CB -1.479 26.392 27.740 0.217 0.000 2.715 167 C HN 0.707 nan 8.230 nan 0.000 0.628 168 I N 3.349 124.005 120.570 0.143 0.000 2.700 168 I HA -0.080 4.089 4.170 -0.002 0.000 0.261 168 I C 1.925 178.061 176.117 0.032 0.000 1.219 168 I CA 1.954 63.276 61.300 0.037 0.000 1.463 168 I CB -1.135 36.858 38.000 -0.011 0.000 1.092 168 I HN 0.822 nan 8.210 nan 0.000 0.452 169 C N 0.887 120.230 119.300 0.073 0.000 2.481 169 C HA 0.538 4.997 4.460 -0.002 0.000 0.275 169 C C 2.006 176.985 174.990 -0.018 0.000 1.419 169 C CA -0.016 59.011 59.018 0.014 0.000 1.773 169 C CB -1.113 26.655 27.740 0.046 0.000 1.862 169 C HN 0.839 nan 8.230 nan 0.000 0.530 170 G N 1.133 109.935 108.800 0.004 0.000 2.141 170 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.231 170 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.231 170 G C 1.023 175.921 174.900 -0.003 0.000 0.984 170 G CA 1.046 46.140 45.100 -0.010 0.000 0.660 170 G HN 1.256 nan 8.290 nan 0.000 0.525 171 S N -0.457 115.250 115.700 0.012 0.000 2.442 171 S HA 0.279 4.748 4.470 -0.002 0.000 0.236 171 S C 2.629 177.239 174.600 0.016 0.000 1.007 171 S CA 1.844 60.050 58.200 0.010 0.000 0.965 171 S CB -0.243 62.974 63.200 0.028 0.000 0.773 171 S HN 2.461 nan 8.310 nan 0.000 0.504 172 G N 0.526 109.340 108.800 0.024 0.000 2.225 172 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.254 172 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.254 172 G C -0.094 174.825 174.900 0.032 0.000 0.988 172 G CA 0.271 45.384 45.100 0.023 0.000 0.625 172 G HN 0.569 nan 8.290 nan 0.000 0.527 173 E N 1.081 121.307 120.200 0.044 0.000 2.349 173 E HA 0.355 4.703 4.350 -0.002 0.000 0.265 173 E C 0.525 177.162 176.600 0.062 0.000 1.064 173 E CA -0.407 56.021 56.400 0.047 0.000 0.886 173 E CB 0.682 30.413 29.700 0.052 0.000 1.036 173 E HN 0.442 nan 8.360 nan 0.000 0.413 174 K N 1.216 121.647 120.400 0.052 0.000 2.489 174 K HA -0.048 4.271 4.320 -0.002 0.000 0.278 174 K C 0.973 177.635 176.600 0.103 0.000 1.000 174 K CA -0.149 56.182 56.287 0.074 0.000 1.012 174 K CB 0.266 32.793 32.500 0.045 0.000 0.903 174 K HN 0.389 nan 8.250 nan 0.000 0.485 175 F N 4.290 124.237 119.950 -0.005 0.000 2.085 175 F HA -0.325 4.200 4.527 -0.003 0.000 0.299 175 F C 2.019 177.803 175.800 -0.027 0.000 1.096 175 F CA 2.027 60.023 58.000 -0.007 0.000 1.227 175 F CB -0.113 38.878 39.000 -0.014 0.000 0.983 175 F HN 0.568 nan 8.300 nan 0.000 0.482 176 K N -0.640 119.709 120.400 -0.086 0.000 2.360 176 K HA -0.116 4.203 4.320 -0.002 0.000 0.201 176 K C 1.338 177.811 176.600 -0.211 0.000 1.046 176 K CA 1.213 57.382 56.287 -0.196 0.000 0.945 176 K CB -0.314 32.155 32.500 -0.052 0.000 0.750 176 K HN 0.191 nan 8.250 nan 0.000 0.464 177 R N 0.058 120.474 120.500 -0.139 0.000 2.507 177 R HA 0.207 4.545 4.340 -0.002 0.000 0.298 177 R C 0.306 176.554 176.300 -0.088 0.000 0.999 177 R CA -0.018 56.016 56.100 -0.109 0.000 1.082 177 R CB -0.077 30.198 30.300 -0.042 0.000 1.246 177 R HN 0.304 nan 8.270 nan 0.000 0.553 178 C N -2.268 116.946 119.300 -0.144 0.000 3.973 178 C HA 0.175 4.633 4.460 -0.002 0.000 0.131 178 C C 2.106 177.030 174.990 -0.109 0.000 3.088 178 C CA -0.126 58.895 59.018 0.006 0.000 1.591 178 C CB 0.353 28.156 27.740 0.105 0.000 3.354 178 C HN 0.488 nan 8.230 nan 0.000 0.446 179 C N 2.330 121.615 119.300 -0.026 0.000 2.432 179 C HA 0.244 4.703 4.460 -0.002 0.000 0.282 179 C C 1.642 176.371 174.990 -0.434 0.000 1.388 179 C CA 0.605 59.614 59.018 -0.015 0.000 1.777 179 C CB -1.980 25.888 27.740 0.213 0.000 1.882 179 C HN 0.848 nan 8.230 nan 0.000 0.520 183 I N 0.000 120.546 120.570 -0.041 0.000 2.984 183 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 183 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 183 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 183 I HN 0.000 nan 8.210 nan 0.000 0.494