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 1jc5_1_C DATA FIRST_RESID 3 DATA SEQUENCE NEDLFICIDH VAYACPDADE ASKYYQETFG WHELHREENP EQGVVEIMMA DATA SEQUENCE PAAKLTEHMT QVQVMAPLND ESTVAKWLAK HNGRAGLHHM AWRVDDIDAV DATA SEQUENCE SATLRERGVQ LLYDEPKLGT GGNRINFMHP KSGKGVLIEL TQYPK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.497 175.510 -0.022 0.000 1.280 3 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 3 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 4 E N -0.389 119.794 120.200 -0.028 0.000 2.310 4 E HA 0.212 4.561 4.350 -0.002 0.000 0.264 4 E C -2.026 174.545 176.600 -0.049 0.000 1.309 4 E CA -0.395 55.983 56.400 -0.036 0.000 0.900 4 E CB -0.162 29.513 29.700 -0.042 0.000 1.496 4 E HN 0.423 nan 8.360 nan 0.000 0.433 5 D N 1.004 121.370 120.400 -0.057 0.000 2.312 5 D HA 0.323 4.962 4.640 -0.002 0.000 0.252 5 D C 0.949 177.156 176.300 -0.155 0.000 1.150 5 D CA -0.152 53.805 54.000 -0.071 0.000 0.870 5 D CB 1.002 41.774 40.800 -0.046 0.000 1.153 5 D HN 0.360 nan 8.370 nan 0.000 0.457 6 L N 1.182 122.231 121.223 -0.290 0.000 2.416 6 L HA 0.150 4.489 4.340 -0.002 0.000 0.216 6 L C 0.147 176.503 176.870 -0.858 0.000 1.098 6 L CA 0.511 54.972 54.840 -0.632 0.000 0.840 6 L CB 0.043 41.543 42.059 -0.933 0.000 0.981 6 L HN 0.187 nan 8.230 nan 0.000 0.462 7 F N -0.901 119.040 119.950 -0.015 0.000 2.507 7 F HA 0.365 4.891 4.527 -0.002 0.000 0.325 7 F C 0.984 176.745 175.800 -0.065 0.000 1.116 7 F CA -0.812 57.168 58.000 -0.034 0.000 0.930 7 F CB 1.111 40.056 39.000 -0.092 0.000 1.146 7 F HN -0.224 nan 8.300 nan 0.000 0.447 8 I N 1.356 121.996 120.570 0.117 0.000 2.233 8 I HA -0.101 4.068 4.170 -0.002 0.000 0.243 8 I C 0.679 176.864 176.117 0.113 0.000 1.093 8 I CA 0.963 62.313 61.300 0.083 0.000 1.380 8 I CB -0.001 38.011 38.000 0.019 0.000 1.067 8 I HN 0.750 nan 8.210 nan 0.000 0.413 9 C N -1.937 117.403 119.300 0.067 0.000 3.165 9 C HA 0.369 4.828 4.460 -0.002 0.000 0.345 9 C C -0.602 174.371 174.990 -0.028 0.000 1.367 9 C CA -1.683 57.344 59.018 0.014 0.000 1.205 9 C CB 0.226 28.038 27.740 0.121 0.000 1.447 9 C HN 0.096 nan 8.230 nan 0.000 0.451 10 I N 2.132 122.667 120.570 -0.058 0.000 2.436 10 I HA 0.132 4.301 4.170 -0.002 0.000 0.289 10 I C 1.225 177.414 176.117 0.121 0.000 1.083 10 I CA 0.665 61.984 61.300 0.031 0.000 1.372 10 I CB 0.590 38.615 38.000 0.041 0.000 1.408 10 I HN 0.872 nan 8.210 nan 0.000 0.516 11 D N 5.795 126.294 120.400 0.164 0.000 2.084 11 D HA -0.113 4.526 4.640 -0.002 0.000 0.196 11 D C 0.444 176.939 176.300 0.326 0.000 0.985 11 D CA 1.636 55.776 54.000 0.232 0.000 0.826 11 D CB 0.377 41.364 40.800 0.312 0.000 0.978 11 D HN 0.668 nan 8.370 nan 0.000 0.456 12 H N -3.320 115.852 119.070 0.170 0.000 3.003 12 H HA 0.444 4.999 4.556 -0.002 0.000 0.327 12 H C -1.629 173.760 175.328 0.102 0.000 1.353 12 H CA -1.007 55.125 56.048 0.141 0.000 1.142 12 H CB 0.375 30.213 29.762 0.127 0.000 1.864 12 H HN -0.165 nan 8.280 nan 0.000 0.529 13 V N 1.110 121.134 119.914 0.183 0.000 2.417 13 V HA 0.602 4.721 4.120 -0.002 0.000 0.291 13 V C 0.478 176.604 176.094 0.054 0.000 1.024 13 V CA -0.420 61.918 62.300 0.064 0.000 0.861 13 V CB 0.921 32.810 31.823 0.110 0.000 0.985 13 V HN 0.978 nan 8.190 nan 0.000 0.436 14 A N 4.594 127.325 122.820 -0.149 0.000 2.309 14 A HA 0.697 5.016 4.320 -0.002 0.000 0.298 14 A C -1.114 176.446 177.584 -0.041 0.000 1.165 14 A CA -0.337 51.603 52.037 -0.161 0.000 0.821 14 A CB 0.404 19.077 19.000 -0.545 0.000 1.102 14 A HN 0.931 nan 8.150 nan 0.000 0.500 15 Y N 2.607 122.820 120.300 -0.145 0.000 2.345 15 Y HA 0.570 5.119 4.550 -0.002 0.000 0.331 15 Y C 0.032 175.822 175.900 -0.183 0.000 0.959 15 Y CA -0.887 57.139 58.100 -0.124 0.000 1.204 15 Y CB 0.878 39.293 38.460 -0.076 0.000 1.135 15 Y HN 0.855 nan 8.280 nan 0.000 0.477 16 A N 5.400 127.834 122.820 -0.642 0.000 2.309 16 A HA 0.750 5.068 4.320 -0.002 0.000 0.298 16 A C -0.466 176.706 177.584 -0.687 0.000 1.165 16 A CA 0.175 51.816 52.037 -0.660 0.000 0.821 16 A CB -0.367 18.107 19.000 -0.876 0.000 1.102 16 A HN 1.194 nan 8.150 nan 0.000 0.500 17 C N 0.449 119.470 119.300 -0.465 0.000 3.318 17 C HA 0.798 5.257 4.460 -0.002 0.000 0.322 17 C C -2.187 172.725 174.990 -0.130 0.000 1.398 17 C CA -0.894 57.929 59.018 -0.324 0.000 1.339 17 C CB 1.369 28.878 27.740 -0.384 0.000 1.668 17 C HN 0.557 nan 8.230 nan 0.000 0.462 18 P HA 0.081 nan 4.420 nan 0.000 0.227 18 P C -0.247 177.038 177.300 -0.025 0.000 1.161 18 P CA 1.552 64.636 63.100 -0.026 0.000 0.788 18 P CB 0.195 31.892 31.700 -0.006 0.000 0.822 19 D N -0.639 119.749 120.400 -0.020 0.000 2.402 19 D HA 0.371 5.010 4.640 -0.002 0.000 0.252 19 D C 0.747 177.049 176.300 0.003 0.000 1.294 19 D CA -0.596 53.399 54.000 -0.008 0.000 0.948 19 D CB 1.557 42.358 40.800 0.001 0.000 1.202 19 D HN -0.176 nan 8.370 nan 0.000 0.561 20 A N 3.631 126.445 122.820 -0.010 0.000 2.015 20 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 20 A C 1.568 179.157 177.584 0.008 0.000 1.163 20 A CA 1.209 53.243 52.037 -0.004 0.000 0.646 20 A CB -0.020 18.964 19.000 -0.027 0.000 0.806 20 A HN 0.581 nan 8.150 nan 0.000 0.448 21 D N -0.302 120.102 120.400 0.006 0.000 2.084 21 D HA -0.202 4.437 4.640 -0.002 0.000 0.194 21 D C 1.880 178.198 176.300 0.030 0.000 0.990 21 D CA 1.639 55.646 54.000 0.011 0.000 0.826 21 D CB -0.455 40.348 40.800 0.005 0.000 0.971 21 D HN 0.770 nan 8.370 nan 0.000 0.453 22 E N 1.116 121.336 120.200 0.033 0.000 2.110 22 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 22 E C 2.045 178.698 176.600 0.089 0.000 0.988 22 E CA 1.022 57.450 56.400 0.047 0.000 0.804 22 E CB 0.015 29.729 29.700 0.023 0.000 0.745 22 E HN 0.150 nan 8.360 nan 0.000 0.458 23 A N 0.637 123.517 122.820 0.100 0.000 1.902 23 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 23 A C 2.365 180.039 177.584 0.149 0.000 1.181 23 A CA 1.812 53.948 52.037 0.165 0.000 0.623 23 A CB -0.868 18.262 19.000 0.216 0.000 0.818 23 A HN 0.355 nan 8.150 nan 0.000 0.443 24 S N -0.395 115.342 115.700 0.063 0.000 2.356 24 S HA -0.191 4.278 4.470 -0.002 0.000 0.223 24 S C 2.030 176.694 174.600 0.108 0.000 1.032 24 S CA 1.847 60.079 58.200 0.052 0.000 1.005 24 S CB -0.321 62.893 63.200 0.023 0.000 0.867 24 S HN 0.597 nan 8.310 nan 0.000 0.449 25 K N -0.577 119.876 120.400 0.089 0.000 2.063 25 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 25 K C 2.024 178.665 176.600 0.067 0.000 1.048 25 K CA 1.737 58.065 56.287 0.068 0.000 0.928 25 K CB -0.440 32.094 32.500 0.056 0.000 0.713 25 K HN 0.493 nan 8.250 nan 0.000 0.442 26 Y N 0.375 120.651 120.300 -0.040 0.000 2.114 26 Y HA -0.286 4.263 4.550 -0.001 0.000 0.284 26 Y C 1.989 177.735 175.900 -0.256 0.000 1.143 26 Y CA 1.437 59.440 58.100 -0.161 0.000 1.135 26 Y CB -0.464 37.901 38.460 -0.159 0.000 0.980 26 Y HN 0.021 nan 8.280 nan 0.000 0.499 27 Y N 0.831 120.989 120.300 -0.237 0.000 2.315 27 Y HA -0.293 4.256 4.550 -0.002 0.000 0.288 27 Y C 2.487 178.336 175.900 -0.085 0.000 1.154 27 Y CA 2.052 60.030 58.100 -0.205 0.000 1.229 27 Y CB -0.363 38.074 38.460 -0.038 0.000 0.980 27 Y HN 0.344 nan 8.280 nan 0.000 0.540 28 Q N -0.690 119.148 119.800 0.064 0.000 2.036 28 Q HA -0.117 4.222 4.340 -0.002 0.000 0.195 28 Q C 2.087 178.044 176.000 -0.073 0.000 0.971 28 Q CA 1.311 57.130 55.803 0.026 0.000 0.826 28 Q CB -0.125 28.630 28.738 0.028 0.000 0.896 28 Q HN 0.514 nan 8.270 nan 0.000 0.449 29 E N 0.066 120.190 120.200 -0.126 0.000 2.072 29 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 29 E C 1.925 178.385 176.600 -0.233 0.000 0.982 29 E CA 1.473 57.786 56.400 -0.145 0.000 0.803 29 E CB 0.066 29.699 29.700 -0.112 0.000 0.755 29 E HN 0.237 nan 8.360 nan 0.000 0.453 30 T N 0.491 114.750 114.554 -0.491 0.000 2.852 30 T HA -0.016 4.333 4.350 -0.002 0.000 0.256 30 T C 1.255 175.745 174.700 -0.349 0.000 1.038 30 T CA 0.739 62.463 62.100 -0.626 0.000 1.141 30 T CB -0.085 67.936 68.868 -1.413 0.000 0.869 30 T HN 0.039 nan 8.240 nan 0.000 0.439 31 F N 0.766 120.499 119.950 -0.363 0.000 2.754 31 F HA 0.403 4.929 4.527 -0.002 0.000 0.297 31 F C 2.079 177.905 175.800 0.044 0.000 1.122 31 F CA -0.473 57.407 58.000 -0.201 0.000 1.400 31 F CB -0.946 37.794 39.000 -0.434 0.000 1.117 31 F HN 0.322 nan 8.300 nan 0.000 0.587 32 G N -0.792 108.099 108.800 0.152 0.000 2.153 32 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.252 32 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.252 32 G C 0.123 175.078 174.900 0.091 0.000 0.994 32 G CA -0.143 45.002 45.100 0.075 0.000 0.698 32 G HN 0.190 nan 8.290 nan 0.000 0.521 33 W N 0.520 121.804 121.300 -0.026 0.000 2.086 33 W HA 0.642 5.301 4.660 -0.001 0.000 0.355 33 W C 1.107 177.572 176.519 -0.090 0.000 1.313 33 W CA -0.098 57.285 57.345 0.064 0.000 1.358 33 W CB 0.372 30.006 29.460 0.291 0.000 1.166 33 W HN 0.177 nan 8.180 nan 0.000 0.630 34 H N 0.936 120.185 119.070 0.299 0.000 2.495 34 H HA 0.174 4.729 4.556 -0.002 0.000 0.348 34 H C -0.920 174.520 175.328 0.186 0.000 1.113 34 H CA -0.826 55.328 56.048 0.177 0.000 1.195 34 H CB 1.851 31.660 29.762 0.078 0.000 1.521 34 H HN 0.347 nan 8.280 nan 0.000 0.509 35 E N 3.535 123.879 120.200 0.238 0.000 2.130 35 E HA 0.132 4.481 4.350 -0.002 0.000 0.284 35 E C 0.136 176.823 176.600 0.146 0.000 1.018 35 E CA -0.279 56.221 56.400 0.166 0.000 0.817 35 E CB 0.660 30.422 29.700 0.104 0.000 1.078 35 E HN 0.581 nan 8.360 nan 0.000 0.396 36 L N 3.449 124.755 121.223 0.138 0.000 2.470 36 L HA 0.250 4.589 4.340 -0.002 0.000 0.219 36 L C 0.401 177.368 176.870 0.162 0.000 1.071 36 L CA -0.007 54.906 54.840 0.121 0.000 0.850 36 L CB 0.225 42.343 42.059 0.097 0.000 1.040 36 L HN 0.598 nan 8.230 nan 0.000 0.475 37 H N -0.537 118.541 119.070 0.014 0.000 3.094 37 H HA 0.498 5.053 4.556 -0.002 0.000 0.346 37 H C -1.290 174.032 175.328 -0.010 0.000 1.238 37 H CA -0.834 55.210 56.048 -0.007 0.000 1.209 37 H CB 1.618 31.363 29.762 -0.029 0.000 1.911 37 H HN -0.124 nan 8.280 nan 0.000 0.540 38 R N 2.930 123.082 120.500 -0.581 0.000 2.628 38 R HA 0.499 4.838 4.340 -0.002 0.000 0.288 38 R C -1.321 174.682 176.300 -0.496 0.000 0.980 38 R CA -0.569 55.310 56.100 -0.369 0.000 0.891 38 R CB 1.642 31.824 30.300 -0.198 0.000 1.188 38 R HN 0.773 nan 8.270 nan 0.000 0.450 39 E N 1.893 121.950 120.200 -0.239 0.000 2.331 39 E HA 0.166 4.515 4.350 -0.002 0.000 0.275 39 E C -1.723 174.838 176.600 -0.066 0.000 0.895 39 E CA -0.693 55.626 56.400 -0.135 0.000 0.753 39 E CB 2.715 32.406 29.700 -0.016 0.000 1.216 39 E HN 0.494 nan 8.360 nan 0.000 0.434 40 E N 2.340 122.512 120.200 -0.047 0.000 2.199 40 E HA 0.226 4.575 4.350 -0.002 0.000 0.265 40 E C -1.334 175.256 176.600 -0.016 0.000 0.882 40 E CA -0.626 55.755 56.400 -0.032 0.000 0.759 40 E CB 1.055 30.735 29.700 -0.034 0.000 1.148 40 E HN 0.255 nan 8.360 nan 0.000 0.412 41 N N 5.760 124.454 118.700 -0.011 0.000 2.511 41 N HA 0.250 4.989 4.740 -0.002 0.000 0.249 41 N C -2.232 173.274 175.510 -0.006 0.000 0.971 41 N CA -2.128 50.919 53.050 -0.004 0.000 0.938 41 N CB 1.646 40.136 38.487 0.005 0.000 1.131 41 N HN 0.299 nan 8.380 nan 0.000 0.505 42 P HA -0.139 nan 4.420 nan 0.000 0.214 42 P C 1.098 178.394 177.300 -0.006 0.000 1.163 42 P CA 1.143 64.239 63.100 -0.007 0.000 0.883 42 P CB 0.486 32.182 31.700 -0.006 0.000 0.788 43 E N -0.148 120.049 120.200 -0.005 0.000 2.049 43 E HA -0.280 4.069 4.350 -0.002 0.000 0.198 43 E C 2.107 178.704 176.600 -0.004 0.000 1.007 43 E CA 1.365 57.762 56.400 -0.005 0.000 0.809 43 E CB -0.335 29.361 29.700 -0.006 0.000 0.749 43 E HN 0.245 nan 8.360 nan 0.000 0.450 44 Q N -1.042 118.757 119.800 -0.003 0.000 2.297 44 Q HA -0.029 4.310 4.340 -0.002 0.000 0.204 44 Q C 0.886 176.881 176.000 -0.009 0.000 0.962 44 Q CA 0.628 56.429 55.803 -0.004 0.000 0.879 44 Q CB 0.248 28.987 28.738 0.002 0.000 0.947 44 Q HN 0.556 nan 8.270 nan 0.000 0.462 45 G N 0.519 109.314 108.800 -0.009 0.000 2.246 45 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.273 45 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.273 45 G C -0.318 174.571 174.900 -0.019 0.000 1.055 45 G CA 0.290 45.383 45.100 -0.012 0.000 0.851 45 G HN 0.195 nan 8.290 nan 0.000 0.500 46 V N -0.948 118.953 119.914 -0.021 0.000 2.925 46 V HA 0.779 4.898 4.120 -0.002 0.000 0.311 46 V C -0.049 176.026 176.094 -0.031 0.000 1.104 46 V CA -0.667 61.614 62.300 -0.032 0.000 0.954 46 V CB 2.187 33.987 31.823 -0.039 0.000 1.022 46 V HN 0.728 nan 8.190 nan 0.000 0.427 47 V N 3.377 123.267 119.914 -0.040 0.000 2.448 47 V HA 0.659 4.778 4.120 -0.002 0.000 0.295 47 V C -0.575 175.491 176.094 -0.046 0.000 1.025 47 V CA 0.000 62.276 62.300 -0.041 0.000 0.859 47 V CB 1.737 33.536 31.823 -0.041 0.000 0.988 47 V HN 1.032 nan 8.190 nan 0.000 0.431 48 E N 6.540 126.715 120.200 -0.040 0.000 2.222 48 E HA 0.587 4.936 4.350 -0.002 0.000 0.267 48 E C -1.286 175.289 176.600 -0.041 0.000 0.884 48 E CA -0.613 55.766 56.400 -0.036 0.000 0.764 48 E CB 2.850 32.543 29.700 -0.012 0.000 1.169 48 E HN 0.627 nan 8.360 nan 0.000 0.413 49 I N 3.101 123.649 120.570 -0.037 0.000 2.447 49 I HA 0.269 4.438 4.170 -0.002 0.000 0.287 49 I C -0.615 175.497 176.117 -0.008 0.000 1.023 49 I CA -0.902 60.380 61.300 -0.030 0.000 1.083 49 I CB 1.286 39.265 38.000 -0.035 0.000 1.245 49 I HN 0.366 nan 8.210 nan 0.000 0.434 50 M N 6.855 126.476 119.600 0.035 0.000 2.120 50 M HA 0.423 4.902 4.480 -0.002 0.000 0.354 50 M C -0.427 175.939 176.300 0.110 0.000 1.287 50 M CA -0.095 55.240 55.300 0.057 0.000 1.103 50 M CB 0.929 33.571 32.600 0.071 0.000 1.623 50 M HN 0.393 nan 8.290 nan 0.000 0.471 51 M N 2.411 122.105 119.600 0.157 0.000 2.508 51 M HA 0.788 5.267 4.480 -0.002 0.000 0.327 51 M C -0.361 176.220 176.300 0.467 0.000 1.160 51 M CA -0.709 54.782 55.300 0.317 0.000 0.980 51 M CB 1.695 34.475 32.600 0.301 0.000 1.693 51 M HN 0.690 nan 8.290 nan 0.000 0.452 52 A N 3.213 126.286 122.820 0.422 0.000 2.475 52 A HA 0.835 5.154 4.320 -0.002 0.000 0.301 52 A C -2.223 175.139 177.584 -0.370 0.000 1.059 52 A CA -1.145 50.932 52.037 0.067 0.000 0.710 52 A CB 1.594 20.603 19.000 0.015 0.000 1.288 52 A HN 0.613 nan 8.150 nan 0.000 0.408 53 P HA 0.100 nan 4.420 nan 0.000 0.230 53 P C 0.375 177.413 177.300 -0.437 0.000 1.158 53 P CA 1.482 63.762 63.100 -1.366 0.000 0.769 53 P CB 0.328 31.322 31.700 -1.176 0.000 0.807 54 A N -1.078 121.590 122.820 -0.253 0.000 2.539 54 A HA 0.655 4.974 4.320 -0.002 0.000 0.296 54 A C 1.264 178.511 177.584 -0.562 0.000 1.073 54 A CA -0.031 51.849 52.037 -0.262 0.000 0.700 54 A CB 1.002 19.877 19.000 -0.208 0.000 1.296 54 A HN -0.065 nan 8.150 nan 0.000 0.405 55 A N 0.745 122.948 122.820 -1.029 0.000 1.908 55 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 55 A C 0.958 178.346 177.584 -0.327 0.000 1.181 55 A CA 1.570 53.103 52.037 -0.839 0.000 0.627 55 A CB -0.299 18.371 19.000 -0.551 0.000 0.818 55 A HN 0.646 nan 8.150 nan 0.000 0.445 56 K N -0.060 120.198 120.400 -0.236 0.000 2.323 56 K HA 0.585 4.904 4.320 -0.002 0.000 0.259 56 K C -1.184 175.353 176.600 -0.104 0.000 0.947 56 K CA -0.445 55.764 56.287 -0.130 0.000 0.819 56 K CB 1.913 34.357 32.500 -0.094 0.000 1.109 56 K HN 0.234 nan 8.250 nan 0.000 0.429 57 L N 2.724 123.907 121.223 -0.067 0.000 2.426 57 L HA 0.136 4.474 4.340 -0.002 0.000 0.271 57 L C 0.921 177.771 176.870 -0.033 0.000 1.169 57 L CA -0.068 54.747 54.840 -0.041 0.000 0.836 57 L CB 0.427 42.484 42.059 -0.002 0.000 1.112 57 L HN 0.748 nan 8.230 nan 0.000 0.465 58 T N -2.141 112.396 114.554 -0.028 0.000 2.927 58 T HA 0.154 4.502 4.350 -0.002 0.000 0.281 58 T C 0.884 175.564 174.700 -0.034 0.000 0.998 58 T CA -0.806 61.282 62.100 -0.021 0.000 1.019 58 T CB 1.706 70.572 68.868 -0.004 0.000 1.061 58 T HN 0.703 nan 8.240 nan 0.000 0.518 59 E N 0.232 120.387 120.200 -0.075 0.000 2.108 59 E HA -0.286 4.063 4.350 -0.002 0.000 0.203 59 E C 0.577 176.962 176.600 -0.357 0.000 1.022 59 E CA 1.840 58.096 56.400 -0.240 0.000 0.823 59 E CB -0.189 29.288 29.700 -0.371 0.000 0.744 59 E HN 0.822 nan 8.360 nan 0.000 0.456 60 H N -1.081 117.980 119.070 -0.015 0.000 2.503 60 H HA 0.267 4.822 4.556 -0.002 0.000 0.296 60 H C -0.442 174.884 175.328 -0.003 0.000 1.097 60 H CA -0.279 55.759 56.048 -0.017 0.000 1.055 60 H CB 0.025 29.769 29.762 -0.029 0.000 1.580 60 H HN 0.090 nan 8.280 nan 0.000 0.546 61 M N 1.993 121.634 119.600 0.067 0.000 2.143 61 M HA 0.136 4.615 4.480 -0.002 0.000 0.348 61 M C -0.500 175.849 176.300 0.081 0.000 1.375 61 M CA -0.132 55.199 55.300 0.052 0.000 1.124 61 M CB 0.304 32.908 32.600 0.008 0.000 1.669 61 M HN 0.131 nan 8.290 nan 0.000 0.469 62 T N 5.336 119.949 114.554 0.098 0.000 2.901 62 T HA 0.212 4.561 4.350 -0.002 0.000 0.301 62 T C -0.206 174.609 174.700 0.191 0.000 1.012 62 T CA -0.227 61.964 62.100 0.151 0.000 1.135 62 T CB 0.697 69.656 68.868 0.152 0.000 0.936 62 T HN 0.664 nan 8.240 nan 0.000 0.539 63 Q N 0.940 120.890 119.800 0.251 0.000 2.240 63 Q HA 0.684 5.023 4.340 -0.002 0.000 0.260 63 Q C -0.961 175.253 176.000 0.355 0.000 1.018 63 Q CA -1.069 54.913 55.803 0.298 0.000 0.898 63 Q CB 1.796 30.667 28.738 0.221 0.000 1.301 63 Q HN 0.347 nan 8.270 nan 0.000 0.469 64 V N 1.391 121.532 119.914 0.378 0.000 2.417 64 V HA 0.193 4.312 4.120 -0.002 0.000 0.291 64 V C -0.627 175.531 176.094 0.107 0.000 1.024 64 V CA -0.527 61.909 62.300 0.227 0.000 0.861 64 V CB 1.470 33.358 31.823 0.109 0.000 0.985 64 V HN 0.637 nan 8.190 nan 0.000 0.436 65 Q N 4.408 124.262 119.800 0.090 0.000 2.368 65 Q HA 0.487 4.826 4.340 -0.002 0.000 0.256 65 Q C -1.259 174.740 176.000 -0.001 0.000 0.980 65 Q CA -0.441 55.367 55.803 0.008 0.000 0.887 65 Q CB 1.634 30.359 28.738 -0.023 0.000 1.221 65 Q HN 0.591 nan 8.270 nan 0.000 0.458 66 V N 6.792 126.687 119.914 -0.032 0.000 2.432 66 V HA 0.287 4.406 4.120 -0.002 0.000 0.271 66 V C 0.201 176.266 176.094 -0.048 0.000 1.046 66 V CA -0.134 62.165 62.300 -0.002 0.000 0.945 66 V CB 0.711 32.515 31.823 -0.031 0.000 0.992 66 V HN 0.851 nan 8.190 nan 0.000 0.471 67 M N 4.318 123.854 119.600 -0.106 0.000 2.395 67 M HA 0.966 5.444 4.480 -0.002 0.000 0.307 67 M C -0.752 175.446 176.300 -0.169 0.000 1.091 67 M CA -0.597 54.620 55.300 -0.138 0.000 0.919 67 M CB 2.340 34.836 32.600 -0.174 0.000 1.662 67 M HN 0.510 nan 8.290 nan 0.000 0.440 68 A N 2.848 125.599 122.820 -0.116 0.000 2.515 68 A HA 1.044 5.363 4.320 -0.002 0.000 0.296 68 A C -3.005 174.536 177.584 -0.070 0.000 1.094 68 A CA -1.548 50.432 52.037 -0.096 0.000 0.718 68 A CB 1.871 20.832 19.000 -0.065 0.000 1.307 68 A HN 0.662 nan 8.150 nan 0.000 0.408 69 P HA 0.395 nan 4.420 nan 0.000 0.286 69 P C -0.080 177.206 177.300 -0.023 0.000 1.261 69 P CA -0.315 62.766 63.100 -0.032 0.000 0.821 69 P CB 1.345 33.037 31.700 -0.013 0.000 1.013 70 L N 1.121 122.332 121.223 -0.020 0.000 2.463 70 L HA 0.137 4.476 4.340 -0.002 0.000 0.219 70 L C 0.618 177.483 176.870 -0.010 0.000 1.088 70 L CA 0.604 55.434 54.840 -0.015 0.000 0.849 70 L CB -0.323 41.726 42.059 -0.016 0.000 1.012 70 L HN 0.553 nan 8.230 nan 0.000 0.468 71 N N -3.736 114.959 118.700 -0.007 0.000 2.710 71 N HA 0.088 4.827 4.740 -0.002 0.000 0.257 71 N C -0.430 175.081 175.510 0.002 0.000 1.327 71 N CA -0.684 52.364 53.050 -0.003 0.000 0.861 71 N CB 0.422 38.907 38.487 -0.003 0.000 1.532 71 N HN -0.254 nan 8.380 nan 0.000 0.499 72 D N -0.215 120.188 120.400 0.004 0.000 2.309 72 D HA -0.138 4.501 4.640 -0.002 0.000 0.212 72 D C 0.659 176.966 176.300 0.012 0.000 0.968 72 D CA 1.062 55.068 54.000 0.010 0.000 0.882 72 D CB 0.071 40.876 40.800 0.008 0.000 0.918 72 D HN 0.757 nan 8.370 nan 0.000 0.503 73 E N 1.175 121.379 120.200 0.008 0.000 2.489 73 E HA -0.024 4.325 4.350 -0.002 0.000 0.193 73 E C 0.825 177.431 176.600 0.010 0.000 1.057 73 E CA -0.046 56.359 56.400 0.009 0.000 0.866 73 E CB -0.395 29.308 29.700 0.005 0.000 0.916 73 E HN 0.136 nan 8.360 nan 0.000 0.500 74 S N 0.621 116.325 115.700 0.008 0.000 2.589 74 S HA 0.094 4.563 4.470 -0.002 0.000 0.265 74 S C 1.127 175.736 174.600 0.015 0.000 1.342 74 S CA -0.029 58.173 58.200 0.003 0.000 1.005 74 S CB 1.144 64.340 63.200 -0.008 0.000 0.909 74 S HN 0.012 nan 8.310 nan 0.000 0.555 75 T N 1.356 115.912 114.554 0.004 0.000 2.821 75 T HA -0.079 4.269 4.350 -0.002 0.000 0.267 75 T C 1.841 176.576 174.700 0.060 0.000 1.046 75 T CA 1.268 63.383 62.100 0.025 0.000 1.139 75 T CB -0.454 68.405 68.868 -0.014 0.000 0.871 75 T HN 0.475 nan 8.240 nan 0.000 0.454 76 V N 1.796 121.702 119.914 -0.014 0.000 2.343 76 V HA -0.150 3.969 4.120 -0.002 0.000 0.247 76 V C 2.928 179.084 176.094 0.102 0.000 1.051 76 V CA 1.648 63.931 62.300 -0.029 0.000 1.036 76 V CB -1.253 30.494 31.823 -0.127 0.000 0.654 76 V HN 0.522 nan 8.190 nan 0.000 0.451 77 A N -0.333 122.527 122.820 0.066 0.000 1.902 77 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 77 A C 2.302 179.953 177.584 0.112 0.000 1.181 77 A CA 1.609 53.692 52.037 0.077 0.000 0.623 77 A CB -0.401 18.622 19.000 0.039 0.000 0.818 77 A HN 0.407 nan 8.150 nan 0.000 0.443 78 K N -1.334 119.136 120.400 0.118 0.000 2.026 78 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 78 K C 1.746 178.458 176.600 0.187 0.000 1.048 78 K CA 1.486 57.844 56.287 0.118 0.000 0.929 78 K CB -0.605 31.956 32.500 0.101 0.000 0.713 78 K HN 0.780 nan 8.250 nan 0.000 0.439 79 W N 1.927 123.264 121.300 0.062 0.000 2.355 79 W HA -0.159 4.500 4.660 -0.001 0.000 0.309 79 W C 1.872 178.462 176.519 0.118 0.000 1.206 79 W CA 1.310 58.724 57.345 0.115 0.000 1.284 79 W CB -0.330 29.208 29.460 0.131 0.000 1.145 79 W HN -0.054 nan 8.180 nan 0.000 0.502 80 L N 0.472 121.945 121.223 0.416 0.000 2.042 80 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 80 L C 2.729 179.629 176.870 0.049 0.000 1.076 80 L CA 1.542 56.510 54.840 0.214 0.000 0.749 80 L CB -1.371 40.810 42.059 0.202 0.000 0.893 80 L HN 0.128 nan 8.230 nan 0.000 0.432 81 A N -0.348 122.504 122.820 0.054 0.000 1.972 81 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 81 A C 2.256 179.819 177.584 -0.035 0.000 1.169 81 A CA 1.782 53.824 52.037 0.009 0.000 0.635 81 A CB -0.329 18.680 19.000 0.015 0.000 0.810 81 A HN 0.202 nan 8.150 nan 0.000 0.446 82 K N -0.378 119.992 120.400 -0.049 0.000 1.985 82 K HA -0.140 4.179 4.320 -0.002 0.000 0.210 82 K C 1.327 177.782 176.600 -0.243 0.000 1.047 82 K CA 1.764 57.967 56.287 -0.141 0.000 0.932 82 K CB -0.427 31.974 32.500 -0.164 0.000 0.716 82 K HN 0.624 nan 8.250 nan 0.000 0.439 83 H N 0.582 119.386 119.070 -0.443 0.000 2.572 83 H HA 0.179 4.734 4.556 -0.002 0.000 0.278 83 H C -0.677 174.516 175.328 -0.225 0.000 1.050 83 H CA 0.416 56.216 56.048 -0.413 0.000 1.168 83 H CB -1.142 28.201 29.762 -0.697 0.000 1.316 83 H HN 0.323 nan 8.280 nan 0.000 0.610 84 N N -0.254 118.401 118.700 -0.076 0.000 2.727 84 N HA -0.228 4.511 4.740 -0.002 0.000 0.251 84 N C 0.966 176.468 175.510 -0.014 0.000 1.040 84 N CA 0.008 53.031 53.050 -0.044 0.000 0.712 84 N CB -1.052 37.405 38.487 -0.050 0.000 0.912 84 N HN 0.700 nan 8.380 nan 0.000 0.545 85 G N 0.264 109.064 108.800 -0.001 0.000 2.175 85 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.265 85 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.265 85 G C 0.154 175.074 174.900 0.033 0.000 0.979 85 G CA 0.739 45.851 45.100 0.020 0.000 0.663 85 G HN 0.718 nan 8.290 nan 0.000 0.533 86 R N 0.675 121.193 120.500 0.031 0.000 2.296 86 R HA 0.600 4.939 4.340 -0.002 0.000 0.323 86 R C 0.831 177.198 176.300 0.112 0.000 1.067 86 R CA 0.207 56.342 56.100 0.058 0.000 0.946 86 R CB 0.161 30.493 30.300 0.053 0.000 0.991 86 R HN 0.560 nan 8.270 nan 0.000 0.448 87 A N 3.290 126.177 122.820 0.111 0.000 2.407 87 A HA 0.579 4.898 4.320 -0.002 0.000 0.248 87 A C 0.300 177.995 177.584 0.185 0.000 1.082 87 A CA 0.493 52.571 52.037 0.067 0.000 0.785 87 A CB 0.778 19.750 19.000 -0.047 0.000 1.020 87 A HN 0.977 nan 8.150 nan 0.000 0.489 88 G N -0.479 108.407 108.800 0.144 0.000 2.349 88 G HA2 0.455 4.413 3.960 -0.002 0.000 0.294 88 G HA3 0.455 4.413 3.960 -0.002 0.000 0.294 88 G C -1.090 173.942 174.900 0.220 0.000 1.380 88 G CA -1.069 44.226 45.100 0.325 0.000 0.811 88 G HN 0.784 nan 8.290 nan 0.000 0.519 89 L N 1.463 122.845 121.223 0.266 0.000 2.513 89 L HA 0.165 4.504 4.340 -0.002 0.000 0.272 89 L C 1.560 178.471 176.870 0.069 0.000 1.187 89 L CA -0.424 54.516 54.840 0.166 0.000 0.895 89 L CB 0.648 42.805 42.059 0.163 0.000 1.147 89 L HN 0.787 nan 8.230 nan 0.000 0.483 90 H N 3.980 122.928 119.070 -0.204 0.000 2.506 90 H HA 0.137 4.692 4.556 -0.002 0.000 0.289 90 H C -0.008 175.325 175.328 0.007 0.000 1.009 90 H CA 0.625 56.465 56.048 -0.346 0.000 1.303 90 H CB 0.759 30.145 29.762 -0.626 0.000 1.453 90 H HN 0.809 nan 8.280 nan 0.000 0.526 91 H N -1.648 117.426 119.070 0.007 0.000 2.904 91 H HA 0.256 4.811 4.556 -0.002 0.000 0.290 91 H C -1.527 173.806 175.328 0.008 0.000 1.437 91 H CA -0.918 55.130 56.048 -0.001 0.000 1.147 91 H CB 0.858 30.664 29.762 0.073 0.000 1.824 91 H HN 0.037 nan 8.280 nan 0.000 0.505 92 M N 1.137 120.761 119.600 0.040 0.000 2.456 92 M HA 0.667 5.146 4.480 -0.002 0.000 0.324 92 M C -0.562 175.647 176.300 -0.151 0.000 1.124 92 M CA -0.792 54.473 55.300 -0.058 0.000 0.959 92 M CB 2.364 34.968 32.600 0.007 0.000 1.692 92 M HN 0.739 nan 8.290 nan 0.000 0.444 93 A N 2.430 125.116 122.820 -0.224 0.000 2.343 93 A HA 0.782 5.101 4.320 -0.002 0.000 0.316 93 A C -2.041 175.593 177.584 0.083 0.000 1.104 93 A CA -0.510 51.359 52.037 -0.280 0.000 0.768 93 A CB 0.879 19.451 19.000 -0.714 0.000 1.213 93 A HN 0.801 nan 8.150 nan 0.000 0.456 94 W N 1.753 122.957 121.300 -0.160 0.000 2.475 94 W HA 0.512 5.171 4.660 -0.002 0.000 0.317 94 W C 0.559 177.111 176.519 0.055 0.000 1.046 94 W CA -1.194 56.090 57.345 -0.102 0.000 1.215 94 W CB 0.900 30.152 29.460 -0.348 0.000 1.335 94 W HN 0.753 nan 8.180 nan 0.000 0.471 95 R N 2.437 123.090 120.500 0.254 0.000 2.491 95 R HA 0.423 4.762 4.340 -0.002 0.000 0.283 95 R C -0.384 176.026 176.300 0.183 0.000 1.072 95 R CA -0.043 56.135 56.100 0.130 0.000 1.048 95 R CB 0.724 30.981 30.300 -0.071 0.000 0.983 95 R HN 0.385 nan 8.270 nan 0.000 0.450 96 V N 0.473 120.453 119.914 0.110 0.000 2.962 96 V HA 0.283 4.402 4.120 -0.002 0.000 0.313 96 V C 0.034 176.123 176.094 -0.008 0.000 1.099 96 V CA -0.777 61.557 62.300 0.057 0.000 0.971 96 V CB 2.011 33.876 31.823 0.070 0.000 1.028 96 V HN 0.849 nan 8.190 nan 0.000 0.430 97 D N 0.995 121.374 120.400 -0.036 0.000 2.183 97 D HA -0.010 4.629 4.640 -0.002 0.000 0.205 97 D C 0.325 176.619 176.300 -0.011 0.000 0.962 97 D CA 1.254 55.235 54.000 -0.031 0.000 0.849 97 D CB 0.400 41.177 40.800 -0.039 0.000 0.978 97 D HN 0.795 nan 8.370 nan 0.000 0.488 98 D N -0.037 120.352 120.400 -0.018 0.000 2.358 98 D HA 0.047 4.686 4.640 -0.002 0.000 0.253 98 D C 0.841 177.139 176.300 -0.003 0.000 1.288 98 D CA -0.428 53.568 54.000 -0.006 0.000 0.950 98 D CB 0.500 41.291 40.800 -0.016 0.000 1.197 98 D HN 0.201 nan 8.370 nan 0.000 0.550 99 I N 2.672 123.256 120.570 0.023 0.000 2.264 99 I HA -0.237 3.931 4.170 -0.002 0.000 0.248 99 I C 1.252 177.386 176.117 0.028 0.000 1.111 99 I CA 1.269 62.591 61.300 0.037 0.000 1.382 99 I CB 0.422 38.459 38.000 0.061 0.000 1.060 99 I HN 0.296 nan 8.210 nan 0.000 0.418 100 D N 1.041 121.455 120.400 0.024 0.000 2.097 100 D HA -0.170 4.469 4.640 -0.002 0.000 0.195 100 D C 2.200 178.504 176.300 0.007 0.000 0.989 100 D CA 1.624 55.636 54.000 0.021 0.000 0.827 100 D CB -0.183 40.629 40.800 0.019 0.000 0.966 100 D HN 0.502 nan 8.370 nan 0.000 0.456 101 A N 0.740 123.556 122.820 -0.006 0.000 1.898 101 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 101 A C 2.552 180.116 177.584 -0.033 0.000 1.181 101 A CA 0.991 53.016 52.037 -0.020 0.000 0.620 101 A CB -0.651 18.332 19.000 -0.029 0.000 0.819 101 A HN 0.134 nan 8.150 nan 0.000 0.442 102 V N -0.073 119.812 119.914 -0.048 0.000 2.427 102 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 102 V C 2.739 178.823 176.094 -0.018 0.000 1.051 102 V CA 2.249 64.502 62.300 -0.079 0.000 1.048 102 V CB -0.711 31.036 31.823 -0.126 0.000 0.666 102 V HN 0.546 nan 8.190 nan 0.000 0.456 103 S N 0.265 115.972 115.700 0.011 0.000 2.383 103 S HA -0.112 4.357 4.470 -0.002 0.000 0.227 103 S C 2.220 176.831 174.600 0.018 0.000 1.026 103 S CA 1.320 59.538 58.200 0.030 0.000 0.981 103 S CB -0.403 62.821 63.200 0.040 0.000 0.818 103 S HN 0.646 nan 8.310 nan 0.000 0.472 104 A N 1.312 124.137 122.820 0.009 0.000 1.898 104 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 104 A C 2.316 179.901 177.584 0.001 0.000 1.181 104 A CA 1.930 53.970 52.037 0.005 0.000 0.620 104 A CB -1.254 17.747 19.000 0.002 0.000 0.819 104 A HN 0.459 nan 8.150 nan 0.000 0.442 105 T N 0.529 115.079 114.554 -0.006 0.000 2.708 105 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 105 T C 1.824 176.530 174.700 0.009 0.000 1.037 105 T CA 1.497 63.593 62.100 -0.007 0.000 1.146 105 T CB -0.380 68.471 68.868 -0.029 0.000 0.865 105 T HN 0.361 nan 8.240 nan 0.000 0.435 106 L N 0.236 121.472 121.223 0.022 0.000 2.017 106 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 106 L C 2.900 179.784 176.870 0.024 0.000 1.073 106 L CA 1.362 56.230 54.840 0.046 0.000 0.745 106 L CB -0.456 41.650 42.059 0.079 0.000 0.894 106 L HN 0.123 nan 8.230 nan 0.000 0.432 107 R N 0.380 120.887 120.500 0.011 0.000 2.091 107 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 107 R C 2.188 178.487 176.300 -0.001 0.000 1.136 107 R CA 1.870 57.968 56.100 -0.003 0.000 0.959 107 R CB -0.318 29.980 30.300 -0.004 0.000 0.856 107 R HN 0.570 nan 8.270 nan 0.000 0.437 108 E N 0.270 120.472 120.200 0.004 0.000 2.338 108 E HA -0.176 4.173 4.350 -0.002 0.000 0.197 108 E C 1.360 177.964 176.600 0.007 0.000 1.007 108 E CA 0.847 57.249 56.400 0.004 0.000 0.849 108 E CB -0.035 29.667 29.700 0.003 0.000 0.774 108 E HN 0.256 nan 8.360 nan 0.000 0.506 109 R N -0.116 120.392 120.500 0.012 0.000 2.317 109 R HA 0.146 4.485 4.340 -0.002 0.000 0.208 109 R C 0.931 177.240 176.300 0.015 0.000 0.914 109 R CA 0.476 56.587 56.100 0.019 0.000 1.060 109 R CB 0.627 30.947 30.300 0.033 0.000 1.015 109 R HN 0.421 nan 8.270 nan 0.000 0.498 110 G N 0.409 109.211 108.800 0.004 0.000 2.194 110 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.236 110 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.236 110 G C 0.277 175.166 174.900 -0.019 0.000 0.987 110 G CA -0.151 44.946 45.100 -0.005 0.000 0.635 110 G HN 0.125 nan 8.290 nan 0.000 0.520 111 V N 1.568 121.475 119.914 -0.012 0.000 2.763 111 V HA 0.339 4.458 4.120 -0.002 0.000 0.306 111 V C 0.718 176.758 176.094 -0.090 0.000 1.059 111 V CA 0.607 62.889 62.300 -0.030 0.000 1.138 111 V CB 1.423 33.251 31.823 0.007 0.000 0.940 111 V HN 0.484 nan 8.190 nan 0.000 0.489 112 Q N 4.211 123.906 119.800 -0.175 0.000 2.316 112 Q HA 0.625 4.964 4.340 -0.002 0.000 0.264 112 Q C -1.169 174.596 176.000 -0.392 0.000 0.987 112 Q CA -0.532 55.043 55.803 -0.380 0.000 0.852 112 Q CB 2.305 30.627 28.738 -0.693 0.000 1.287 112 Q HN 0.570 nan 8.270 nan 0.000 0.448 113 L N 2.447 123.512 121.223 -0.264 0.000 2.334 113 L HA 0.248 4.587 4.340 -0.002 0.000 0.273 113 L C 0.867 177.742 176.870 0.008 0.000 1.013 113 L CA -0.612 54.181 54.840 -0.079 0.000 0.816 113 L CB 1.114 43.163 42.059 -0.016 0.000 1.278 113 L HN 0.596 nan 8.230 nan 0.000 0.431 114 L N 2.539 123.774 121.223 0.021 0.000 1.971 114 L HA -0.131 4.208 4.340 -0.002 0.000 0.215 114 L C 0.094 176.876 176.870 -0.148 0.000 1.072 114 L CA 1.973 56.726 54.840 -0.145 0.000 0.758 114 L CB -0.315 41.397 42.059 -0.580 0.000 0.889 114 L HN 0.368 nan 8.230 nan 0.000 0.433 115 Y N -0.745 119.634 120.300 0.132 0.000 2.453 115 Y HA 0.285 4.834 4.550 -0.002 0.000 0.326 115 Y C 1.486 177.429 175.900 0.072 0.000 1.186 115 Y CA -1.302 56.854 58.100 0.093 0.000 1.200 115 Y CB 0.092 38.607 38.460 0.091 0.000 1.247 115 Y HN -0.031 nan 8.280 nan 0.000 0.482 116 D N 0.290 120.824 120.400 0.224 0.000 2.183 116 D HA -0.061 4.577 4.640 -0.002 0.000 0.203 116 D C 0.098 176.473 176.300 0.125 0.000 0.969 116 D CA 1.438 55.517 54.000 0.131 0.000 0.842 116 D CB 0.293 41.149 40.800 0.094 0.000 0.957 116 D HN 0.546 nan 8.370 nan 0.000 0.484 117 E N -0.841 119.448 120.200 0.148 0.000 2.343 117 E HA 0.408 4.756 4.350 -0.002 0.000 0.270 117 E C -2.562 174.121 176.600 0.140 0.000 0.895 117 E CA -2.278 54.188 56.400 0.111 0.000 0.767 117 E CB 2.164 31.901 29.700 0.062 0.000 1.248 117 E HN -0.235 nan 8.360 nan 0.000 0.440 118 P HA 0.084 nan 4.420 nan 0.000 0.267 118 P C -1.079 176.258 177.300 0.063 0.000 1.200 118 P CA 0.112 63.287 63.100 0.125 0.000 0.772 118 P CB 0.402 32.156 31.700 0.090 0.000 0.855 119 K N 2.192 122.624 120.400 0.054 0.000 2.346 119 K HA 0.514 4.833 4.320 -0.002 0.000 0.238 119 K C -0.967 175.644 176.600 0.019 0.000 1.039 119 K CA -1.035 55.231 56.287 -0.035 0.000 0.861 119 K CB 1.162 33.531 32.500 -0.217 0.000 1.278 119 K HN 0.282 nan 8.250 nan 0.000 0.460 120 L N 2.127 123.349 121.223 -0.001 0.000 2.360 120 L HA 0.293 4.632 4.340 -0.002 0.000 0.276 120 L C 0.116 177.012 176.870 0.044 0.000 1.121 120 L CA 0.235 55.088 54.840 0.021 0.000 0.845 120 L CB 0.681 42.744 42.059 0.006 0.000 1.143 120 L HN 1.027 nan 8.230 nan 0.000 0.452 121 G N 3.368 112.206 108.800 0.064 0.000 3.194 121 G HA2 0.261 4.220 3.960 -0.002 0.000 0.160 121 G HA3 0.261 4.220 3.960 -0.002 0.000 0.160 121 G C -0.514 174.422 174.900 0.061 0.000 1.267 121 G CA -0.240 44.914 45.100 0.089 0.000 0.962 121 G HN 0.486 nan 8.290 nan 0.000 0.612 122 T N 0.192 114.782 114.554 0.060 0.000 2.910 122 T HA 0.442 4.791 4.350 -0.002 0.000 0.293 122 T C 1.199 175.876 174.700 -0.038 0.000 1.015 122 T CA 1.105 63.223 62.100 0.029 0.000 1.094 122 T CB 0.864 69.748 68.868 0.027 0.000 0.968 122 T HN 1.665 nan 8.240 nan 0.000 0.521 123 G N 1.613 110.374 108.800 -0.066 0.000 2.379 123 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.297 123 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.297 123 G C 1.083 175.904 174.900 -0.132 0.000 1.004 123 G CA 0.529 45.527 45.100 -0.171 0.000 0.921 123 G HN 1.827 nan 8.290 nan 0.000 0.511 124 G N -1.702 107.063 108.800 -0.059 0.000 2.148 124 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.254 124 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.254 124 G C 0.310 175.202 174.900 -0.014 0.000 0.981 124 G CA 0.434 45.513 45.100 -0.036 0.000 0.670 124 G HN 0.940 nan 8.290 nan 0.000 0.528 125 N N 0.289 118.987 118.700 -0.003 0.000 2.503 125 N HA 0.394 5.133 4.740 -0.002 0.000 0.267 125 N C 0.507 176.062 175.510 0.076 0.000 1.214 125 N CA 0.031 53.119 53.050 0.062 0.000 0.959 125 N CB 0.466 39.017 38.487 0.107 0.000 1.142 125 N HN 0.397 nan 8.380 nan 0.000 0.455 126 R N 1.476 122.032 120.500 0.094 0.000 2.255 126 R HA 0.506 4.845 4.340 -0.002 0.000 0.326 126 R C 0.153 176.513 176.300 0.099 0.000 0.986 126 R CA -0.476 55.674 56.100 0.083 0.000 0.847 126 R CB 0.785 31.129 30.300 0.073 0.000 1.111 126 R HN 0.609 nan 8.270 nan 0.000 0.452 127 I N -1.114 119.521 120.570 0.109 0.000 3.108 127 I HA 0.653 4.822 4.170 -0.002 0.000 0.312 127 I C -0.875 175.348 176.117 0.176 0.000 1.095 127 I CA -1.033 60.324 61.300 0.095 0.000 1.000 127 I CB 2.704 40.743 38.000 0.064 0.000 1.229 127 I HN 0.391 nan 8.210 nan 0.000 0.454 128 N N 1.083 119.818 118.700 0.057 0.000 2.961 128 N HA 0.571 5.310 4.740 -0.002 0.000 0.245 128 N C -2.141 173.275 175.510 -0.156 0.000 1.404 128 N CA -0.420 52.725 53.050 0.159 0.000 0.880 128 N CB 2.173 40.750 38.487 0.150 0.000 1.461 128 N HN 0.608 nan 8.380 nan 0.000 0.510 129 F N 0.729 120.590 119.950 -0.147 0.000 2.563 129 F HA 0.578 5.104 4.527 -0.001 0.000 0.316 129 F C 0.659 176.380 175.800 -0.132 0.000 1.076 129 F CA -0.606 57.293 58.000 -0.168 0.000 0.921 129 F CB 1.543 40.403 39.000 -0.234 0.000 1.209 129 F HN 0.201 nan 8.300 nan 0.000 0.462 130 M N 1.739 121.368 119.600 0.049 0.000 2.291 130 M HA 0.301 4.780 4.480 -0.002 0.000 0.324 130 M C -0.035 176.337 176.300 0.120 0.000 1.148 130 M CA -0.328 54.989 55.300 0.030 0.000 1.104 130 M CB 0.798 33.365 32.600 -0.055 0.000 1.483 130 M HN 0.549 nan 8.290 nan 0.000 0.467 131 H N 0.892 119.934 119.070 -0.047 0.000 2.690 131 H HA 0.026 4.581 4.556 -0.002 0.000 0.365 131 H C -1.653 173.648 175.328 -0.046 0.000 1.142 131 H CA -1.451 54.567 56.048 -0.049 0.000 1.417 131 H CB 0.503 30.242 29.762 -0.038 0.000 1.446 131 H HN 0.418 nan 8.280 nan 0.000 0.599 132 P HA -0.240 nan 4.420 nan 0.000 0.217 132 P C 1.297 178.612 177.300 0.025 0.000 1.162 132 P CA 1.521 64.628 63.100 0.013 0.000 0.901 132 P CB 0.278 31.971 31.700 -0.011 0.000 0.793 133 K N -0.523 119.904 120.400 0.045 0.000 2.044 133 K HA -0.094 4.225 4.320 -0.002 0.000 0.210 133 K C 2.256 178.874 176.600 0.030 0.000 1.049 133 K CA 1.751 58.061 56.287 0.038 0.000 0.927 133 K CB -1.301 31.229 32.500 0.050 0.000 0.713 133 K HN 0.009 nan 8.250 nan 0.000 0.443 134 S N -0.557 115.165 115.700 0.037 0.000 2.440 134 S HA -0.088 4.381 4.470 -0.002 0.000 0.238 134 S C 1.712 176.305 174.600 -0.012 0.000 1.010 134 S CA 1.280 59.487 58.200 0.011 0.000 0.972 134 S CB -0.266 62.932 63.200 -0.003 0.000 0.774 134 S HN 0.577 nan 8.310 nan 0.000 0.501 135 G N -0.174 108.610 108.800 -0.026 0.000 3.042 135 G HA2 0.154 4.113 3.960 -0.002 0.000 0.212 135 G HA3 0.154 4.113 3.960 -0.002 0.000 0.212 135 G C 0.279 175.165 174.900 -0.023 0.000 1.166 135 G CA -0.248 44.810 45.100 -0.070 0.000 0.767 135 G HN 0.254 nan 8.290 nan 0.000 0.546 136 K N -1.194 119.208 120.400 0.003 0.000 3.125 136 K HA -0.141 4.178 4.320 -0.002 0.000 0.268 136 K C 1.291 177.901 176.600 0.018 0.000 1.078 136 K CA 1.165 57.462 56.287 0.017 0.000 0.775 136 K CB -1.709 30.809 32.500 0.029 0.000 1.253 136 K HN 1.230 nan 8.250 nan 0.000 0.486 137 G N -2.677 106.131 108.800 0.013 0.000 2.194 137 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.236 137 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.236 137 G C -0.030 174.883 174.900 0.022 0.000 0.987 137 G CA -0.134 44.978 45.100 0.019 0.000 0.635 137 G HN 0.500 nan 8.290 nan 0.000 0.520 138 V N 1.466 121.382 119.914 0.005 0.000 2.495 138 V HA 0.696 4.815 4.120 -0.002 0.000 0.298 138 V C 0.211 176.282 176.094 -0.040 0.000 1.031 138 V CA -0.866 61.432 62.300 -0.003 0.000 0.871 138 V CB 1.769 33.587 31.823 -0.008 0.000 0.988 138 V HN 0.490 nan 8.190 nan 0.000 0.432 139 L N 6.883 128.092 121.223 -0.023 0.000 2.313 139 L HA 0.530 4.869 4.340 -0.002 0.000 0.282 139 L C -0.496 176.343 176.870 -0.051 0.000 1.092 139 L CA 0.718 55.544 54.840 -0.024 0.000 0.831 139 L CB 0.146 42.186 42.059 -0.031 0.000 1.159 139 L HN 0.515 nan 8.230 nan 0.000 0.442 140 I N 5.012 125.485 120.570 -0.161 0.000 2.436 140 I HA 0.388 4.557 4.170 -0.002 0.000 0.289 140 I C -0.225 175.662 176.117 -0.383 0.000 1.010 140 I CA -0.557 60.494 61.300 -0.415 0.000 1.098 140 I CB 1.824 39.338 38.000 -0.811 0.000 1.266 140 I HN 0.630 nan 8.210 nan 0.000 0.434 141 E N 5.996 125.922 120.200 -0.457 0.000 2.214 141 E HA 0.497 4.846 4.350 -0.002 0.000 0.274 141 E C -1.566 174.799 176.600 -0.391 0.000 0.977 141 E CA -0.780 55.234 56.400 -0.644 0.000 0.827 141 E CB 1.476 30.693 29.700 -0.804 0.000 1.130 141 E HN 0.324 nan 8.360 nan 0.000 0.394 142 L N 2.982 124.035 121.223 -0.283 0.000 2.295 142 L HA 0.405 4.744 4.340 -0.002 0.000 0.285 142 L C -0.454 176.407 176.870 -0.014 0.000 1.035 142 L CA -0.141 54.687 54.840 -0.021 0.000 0.806 142 L CB 1.788 43.879 42.059 0.053 0.000 1.214 142 L HN 0.551 nan 8.230 nan 0.000 0.426 143 T N 3.375 117.985 114.554 0.094 0.000 2.937 143 T HA 0.395 4.744 4.350 -0.002 0.000 0.297 143 T C -0.834 173.967 174.700 0.168 0.000 0.991 143 T CA -0.576 61.606 62.100 0.137 0.000 0.990 143 T CB 1.703 70.697 68.868 0.211 0.000 0.991 143 T HN 0.491 nan 8.240 nan 0.000 0.440 144 Q N 2.728 122.631 119.800 0.172 0.000 2.333 144 Q HA 0.423 4.762 4.340 -0.002 0.000 0.267 144 Q C -1.145 175.027 176.000 0.287 0.000 1.012 144 Q CA -0.798 55.104 55.803 0.166 0.000 0.824 144 Q CB 1.069 29.871 28.738 0.106 0.000 1.290 144 Q HN 0.543 nan 8.270 nan 0.000 0.449 145 Y N 4.020 124.341 120.300 0.036 0.000 2.480 145 Y HA 0.143 4.692 4.550 -0.002 0.000 0.338 145 Y C -1.574 174.331 175.900 0.010 0.000 1.220 145 Y CA -2.023 56.088 58.100 0.019 0.000 1.430 145 Y CB -0.165 38.300 38.460 0.008 0.000 1.311 145 Y HN 0.564 nan 8.280 nan 0.000 0.575 146 P HA 0.008 nan 4.420 nan 0.000 0.272 146 P C -0.263 177.065 177.300 0.047 0.000 1.248 146 P CA -0.210 62.915 63.100 0.040 0.000 0.799 146 P CB 0.917 32.604 31.700 -0.021 0.000 0.997 147 K N 0.000 120.417 120.400 0.028 0.000 2.780 147 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 147 K CA 0.000 56.301 56.287 0.023 0.000 0.838 147 K CB 0.000 32.511 32.500 0.018 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543