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 2v6a_1_I DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.110 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.655 32.600 0.092 0.000 1.302 3 V N 1.715 121.687 119.914 0.098 0.000 2.370 3 V HA 0.323 4.443 4.120 0.000 0.000 0.283 3 V C -0.634 175.555 176.094 0.158 0.000 1.023 3 V CA -0.350 62.023 62.300 0.122 0.000 0.857 3 V CB 1.696 33.561 31.823 0.069 0.000 0.985 3 V HN 0.836 nan 8.190 nan 0.000 0.443 4 W N 4.462 125.774 121.300 0.021 0.000 2.368 4 W HA 0.123 4.783 4.660 0.000 0.000 0.316 4 W C 0.535 177.065 176.519 0.018 0.000 1.375 4 W CA 0.119 57.481 57.345 0.028 0.000 1.261 4 W CB 1.123 30.609 29.460 0.044 0.000 1.298 4 W HN 0.598 nan 8.180 nan 0.000 0.539 5 T N 8.082 122.423 114.554 -0.355 0.000 2.870 5 T HA 0.104 4.454 4.350 0.000 0.000 0.300 5 T C -0.981 173.642 174.700 -0.129 0.000 0.989 5 T CA -1.228 60.748 62.100 -0.206 0.000 1.139 5 T CB 1.255 69.986 68.868 -0.228 0.000 0.920 5 T HN 0.387 nan 8.240 nan 0.000 0.537 6 P HA 0.153 nan 4.420 nan 0.000 0.255 6 P C -0.211 177.077 177.300 -0.020 0.000 1.248 6 P CA 0.044 63.155 63.100 0.018 0.000 0.807 6 P CB 0.252 31.976 31.700 0.040 0.000 1.150 7 V N 1.278 121.160 119.914 -0.053 0.000 2.394 7 V HA 0.222 4.342 4.120 0.000 0.000 0.282 7 V C 0.479 176.531 176.094 -0.071 0.000 1.031 7 V CA -0.605 61.663 62.300 -0.053 0.000 0.881 7 V CB -0.185 31.607 31.823 -0.052 0.000 0.982 7 V HN 0.154 nan 8.190 nan 0.000 0.451 8 N N 3.657 122.326 118.700 -0.051 0.000 2.725 8 N HA -0.234 4.506 4.740 0.000 0.000 0.251 8 N C 0.356 175.838 175.510 -0.046 0.000 1.031 8 N CA 0.886 53.910 53.050 -0.043 0.000 0.720 8 N CB -0.780 37.668 38.487 -0.065 0.000 0.930 8 N HN 0.879 nan 8.380 nan 0.000 0.543 9 N N 0.117 118.796 118.700 -0.036 0.000 2.553 9 N HA 0.060 4.800 4.740 0.000 0.000 0.298 9 N C -0.836 174.693 175.510 0.032 0.000 1.596 9 N CA -0.370 52.659 53.050 -0.036 0.000 0.910 9 N CB 0.405 38.813 38.487 -0.131 0.000 1.336 9 N HN 0.167 nan 8.380 nan 0.000 0.497 10 K N 0.867 121.303 120.400 0.061 0.000 2.382 10 K HA 0.144 4.464 4.320 0.000 0.000 0.275 10 K C 0.220 176.930 176.600 0.184 0.000 1.009 10 K CA 0.265 56.574 56.287 0.037 0.000 0.970 10 K CB 0.874 33.284 32.500 -0.151 0.000 0.934 10 K HN 0.156 nan 8.250 nan 0.000 0.479 11 M N 1.392 121.084 119.600 0.153 0.000 2.849 11 M HA 0.365 4.845 4.480 0.000 0.000 0.299 11 M C -0.240 176.204 176.300 0.240 0.000 1.223 11 M CA -0.417 54.999 55.300 0.194 0.000 0.856 11 M CB 0.609 33.284 32.600 0.126 0.000 1.680 11 M HN 0.544 nan 8.290 nan 0.000 0.506 12 F N 0.491 120.538 119.950 0.162 0.000 2.538 12 F HA 0.197 4.724 4.527 0.000 0.000 0.390 12 F C 0.292 176.132 175.800 0.066 0.000 1.448 12 F CA 0.005 58.076 58.000 0.118 0.000 1.115 12 F CB 0.472 39.542 39.000 0.115 0.000 1.268 12 F HN 0.543 nan 8.300 nan 0.000 0.515 13 E N -0.926 119.356 120.200 0.137 0.000 3.295 13 E HA -0.244 4.106 4.350 0.000 0.000 0.276 13 E C -0.000 176.657 176.600 0.096 0.000 1.444 13 E CA 1.204 57.644 56.400 0.067 0.000 1.960 13 E CB -1.077 28.596 29.700 -0.045 0.000 1.995 13 E HN 0.164 nan 8.360 nan 0.000 0.507 14 T N 1.012 115.543 114.554 -0.039 0.000 2.871 14 T HA 0.256 4.606 4.350 0.000 0.000 0.296 14 T C 0.927 175.548 174.700 -0.132 0.000 0.998 14 T CA 1.198 63.165 62.100 -0.223 0.000 1.162 14 T CB -0.516 68.056 68.868 -0.494 0.000 0.947 14 T HN 0.446 nan 8.240 nan 0.000 0.536 15 F N 0.374 120.400 119.950 0.126 0.000 2.544 15 F HA -0.306 4.221 4.527 0.000 0.000 0.389 15 F C 1.942 177.826 175.800 0.141 0.000 0.588 15 F CA 0.298 58.349 58.000 0.085 0.000 1.461 15 F CB -2.079 36.896 39.000 -0.042 0.000 1.995 15 F HN 0.563 nan 8.300 nan 0.000 0.282 16 S N -0.964 114.951 115.700 0.359 0.000 2.474 16 S HA -0.123 4.347 4.470 0.000 0.000 0.235 16 S C 0.941 175.647 174.600 0.177 0.000 0.997 16 S CA 1.068 59.430 58.200 0.269 0.000 0.949 16 S CB -0.257 63.099 63.200 0.260 0.000 0.766 16 S HN 0.502 nan 8.310 nan 0.000 0.517 17 Y N 1.038 121.458 120.300 0.200 0.000 2.466 17 Y HA 0.386 4.936 4.550 0.000 0.000 0.272 17 Y C 0.729 176.728 175.900 0.165 0.000 1.169 17 Y CA -0.258 57.962 58.100 0.199 0.000 1.285 17 Y CB -0.137 38.419 38.460 0.159 0.000 1.078 17 Y HN 0.144 nan 8.280 nan 0.000 0.523 18 L N 0.365 121.738 121.223 0.250 0.000 2.400 18 L HA 0.405 4.745 4.340 0.000 0.000 0.264 18 L C -1.996 174.928 176.870 0.090 0.000 1.061 18 L CA -2.307 52.618 54.840 0.142 0.000 0.799 18 L CB 0.424 42.529 42.059 0.078 0.000 1.240 18 L HN -0.152 nan 8.230 nan 0.000 0.461 19 P HA 0.104 nan 4.420 nan 0.000 0.268 19 P C -2.476 174.830 177.300 0.010 0.000 1.208 19 P CA -0.754 62.363 63.100 0.029 0.000 0.777 19 P CB -0.447 31.256 31.700 0.005 0.000 0.875 20 P HA 0.014 nan 4.420 nan 0.000 0.264 20 P C -0.365 176.916 177.300 -0.032 0.000 1.183 20 P CA 0.372 63.477 63.100 0.009 0.000 0.763 20 P CB 0.199 31.911 31.700 0.020 0.000 0.807 21 L N 2.589 123.777 121.223 -0.057 0.000 2.462 21 L HA 0.127 4.467 4.340 0.000 0.000 0.272 21 L C 1.438 178.271 176.870 -0.061 0.000 1.166 21 L CA -0.175 54.598 54.840 -0.112 0.000 0.880 21 L CB -0.160 41.783 42.059 -0.193 0.000 1.142 21 L HN 0.468 nan 8.230 nan 0.000 0.473 22 T N -1.892 112.622 114.554 -0.068 0.000 2.813 22 T HA 0.048 4.398 4.350 0.000 0.000 0.297 22 T C 0.851 175.533 174.700 -0.030 0.000 1.036 22 T CA -0.825 61.250 62.100 -0.041 0.000 1.044 22 T CB 0.919 69.761 68.868 -0.042 0.000 0.993 22 T HN 0.512 nan 8.240 nan 0.000 0.535 23 D N 0.050 120.441 120.400 -0.014 0.000 2.149 23 D HA -0.133 4.507 4.640 0.000 0.000 0.198 23 D C 1.822 178.119 176.300 -0.003 0.000 0.990 23 D CA 1.485 55.484 54.000 -0.001 0.000 0.839 23 D CB -0.214 40.585 40.800 -0.000 0.000 0.948 23 D HN 0.887 nan 8.370 nan 0.000 0.460 24 E N 0.473 120.663 120.200 -0.017 0.000 2.077 24 E HA -0.196 4.154 4.350 0.000 0.000 0.193 24 E C 1.970 178.548 176.600 -0.036 0.000 0.989 24 E CA 0.885 57.273 56.400 -0.021 0.000 0.800 24 E CB 0.122 29.806 29.700 -0.026 0.000 0.746 24 E HN 0.297 nan 8.360 nan 0.000 0.452 25 Q N 0.077 119.837 119.800 -0.067 0.000 2.079 25 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 25 Q C 2.319 178.250 176.000 -0.116 0.000 0.974 25 Q CA 1.314 57.043 55.803 -0.123 0.000 0.840 25 Q CB -0.000 28.629 28.738 -0.181 0.000 0.898 25 Q HN 0.404 nan 8.270 nan 0.000 0.430 26 I N 0.560 121.099 120.570 -0.052 0.000 2.179 26 I HA -0.289 3.881 4.170 0.000 0.000 0.242 26 I C 2.431 178.612 176.117 0.107 0.000 1.088 26 I CA 0.989 62.327 61.300 0.063 0.000 1.357 26 I CB -0.459 37.620 38.000 0.133 0.000 1.051 26 I HN 0.165 nan 8.210 nan 0.000 0.409 27 A N 0.833 123.689 122.820 0.061 0.000 1.940 27 A HA -0.217 4.103 4.320 0.000 0.000 0.219 27 A C 2.537 180.162 177.584 0.068 0.000 1.176 27 A CA 2.043 54.118 52.037 0.064 0.000 0.631 27 A CB -0.842 18.180 19.000 0.036 0.000 0.814 27 A HN 0.460 nan 8.150 nan 0.000 0.446 28 A N -1.201 121.640 122.820 0.035 0.000 1.933 28 A HA -0.167 4.153 4.320 0.000 0.000 0.218 28 A C 2.109 179.748 177.584 0.092 0.000 1.175 28 A CA 1.606 53.663 52.037 0.034 0.000 0.628 28 A CB -0.429 18.555 19.000 -0.027 0.000 0.814 28 A HN 0.513 nan 8.150 nan 0.000 0.444 29 Q N -0.209 119.651 119.800 0.101 0.000 2.124 29 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 29 Q C 2.317 178.515 176.000 0.330 0.000 0.977 29 Q CA 1.572 57.520 55.803 0.241 0.000 0.850 29 Q CB -0.816 28.093 28.738 0.284 0.000 0.901 29 Q HN 0.501 nan 8.270 nan 0.000 0.429 30 V N 1.907 121.972 119.914 0.252 0.000 2.343 30 V HA -0.228 3.892 4.120 0.000 0.000 0.247 30 V C 1.741 177.934 176.094 0.164 0.000 1.051 30 V CA 1.911 64.330 62.300 0.199 0.000 1.036 30 V CB -0.578 31.331 31.823 0.144 0.000 0.654 30 V HN 0.223 nan 8.190 nan 0.000 0.451 31 D N -0.905 119.582 120.400 0.144 0.000 2.149 31 D HA -0.215 4.425 4.640 0.000 0.000 0.198 31 D C 1.939 178.324 176.300 0.141 0.000 0.990 31 D CA 1.507 55.575 54.000 0.113 0.000 0.839 31 D CB -0.292 40.564 40.800 0.094 0.000 0.948 31 D HN 0.556 nan 8.370 nan 0.000 0.460 32 Y N 1.279 121.620 120.300 0.069 0.000 2.181 32 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 32 Y C 2.211 178.147 175.900 0.059 0.000 1.146 32 Y CA 0.965 59.107 58.100 0.070 0.000 1.164 32 Y CB -0.403 38.149 38.460 0.154 0.000 0.982 32 Y HN -0.076 nan 8.280 nan 0.000 0.515 33 I N -1.282 119.399 120.570 0.186 0.000 2.127 33 I HA -0.348 3.822 4.170 0.000 0.000 0.241 33 I C 2.225 178.312 176.117 -0.050 0.000 1.075 33 I CA 1.548 62.950 61.300 0.170 0.000 1.334 33 I CB -0.691 37.451 38.000 0.238 0.000 1.040 33 I HN 0.034 nan 8.210 nan 0.000 0.405 34 V N 0.956 120.857 119.914 -0.022 0.000 2.358 34 V HA -0.254 3.866 4.120 0.000 0.000 0.246 34 V C 2.696 178.701 176.094 -0.148 0.000 1.047 34 V CA 1.872 64.140 62.300 -0.053 0.000 1.035 34 V CB -1.005 30.818 31.823 -0.001 0.000 0.658 34 V HN 0.501 nan 8.190 nan 0.000 0.452 35 A N 0.168 122.882 122.820 -0.176 0.000 1.978 35 A HA -0.202 4.118 4.320 0.000 0.000 0.220 35 A C 1.929 179.280 177.584 -0.387 0.000 1.170 35 A CA 1.881 53.788 52.037 -0.217 0.000 0.636 35 A CB -0.493 18.417 19.000 -0.149 0.000 0.810 35 A HN 0.626 nan 8.150 nan 0.000 0.448 36 N N -1.116 117.171 118.700 -0.688 0.000 2.280 36 N HA 0.134 4.874 4.740 0.000 0.000 0.192 36 N C 0.982 175.936 175.510 -0.927 0.000 1.109 36 N CA 0.836 53.240 53.050 -1.076 0.000 0.855 36 N CB 0.469 37.621 38.487 -2.224 0.000 0.974 36 N HN 0.595 nan 8.380 nan 0.000 0.482 37 G N 0.804 109.300 108.800 -0.508 0.000 2.176 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 37 G C -0.219 174.650 174.900 -0.052 0.000 1.024 37 G CA -0.165 44.801 45.100 -0.222 0.000 0.755 37 G HN 0.208 nan 8.290 nan 0.000 0.507 38 W N -0.654 120.641 121.300 -0.010 0.000 2.253 38 W HA 0.685 5.345 4.660 0.000 0.000 0.348 38 W C 0.733 177.275 176.519 0.039 0.000 1.229 38 W CA -1.572 55.784 57.345 0.017 0.000 1.335 38 W CB 0.268 29.716 29.460 -0.020 0.000 1.165 38 W HN 0.051 nan 8.180 nan 0.000 0.631 39 I N 3.874 124.640 120.570 0.327 0.000 2.307 39 I HA 0.157 4.327 4.170 0.000 0.000 0.289 39 I C -2.003 174.181 176.117 0.111 0.000 1.021 39 I CA -1.912 59.508 61.300 0.200 0.000 1.224 39 I CB 0.727 38.868 38.000 0.236 0.000 1.376 39 I HN -0.187 nan 8.210 nan 0.000 0.470 40 P HA 0.200 nan 4.420 nan 0.000 0.274 40 P C -0.802 176.495 177.300 -0.005 0.000 1.231 40 P CA -0.432 62.671 63.100 0.005 0.000 0.790 40 P CB 1.081 32.801 31.700 0.033 0.000 0.951 41 C N 2.973 122.252 119.300 -0.035 0.000 3.171 41 C HA 0.595 5.055 4.460 0.000 0.000 0.336 41 C C -1.439 173.577 174.990 0.044 0.000 1.198 41 C CA -0.511 58.540 59.018 0.055 0.000 1.319 41 C CB 0.350 28.204 27.740 0.189 0.000 1.682 41 C HN 0.453 nan 8.230 nan 0.000 0.497 42 L N 3.629 124.951 121.223 0.165 0.000 2.325 42 L HA 0.699 5.039 4.340 0.000 0.000 0.278 42 L C -0.174 176.879 176.870 0.305 0.000 1.023 42 L CA -0.092 54.852 54.840 0.174 0.000 0.811 42 L CB 1.630 43.779 42.059 0.150 0.000 1.249 42 L HN 0.668 nan 8.230 nan 0.000 0.431 43 E N 2.292 122.670 120.200 0.296 0.000 2.367 43 E HA 0.640 4.990 4.350 0.000 0.000 0.273 43 E C -1.559 175.386 176.600 0.575 0.000 0.903 43 E CA -0.672 55.971 56.400 0.404 0.000 0.764 43 E CB 2.920 32.803 29.700 0.304 0.000 1.252 43 E HN 0.384 nan 8.360 nan 0.000 0.446 44 F N -0.749 119.363 119.950 0.269 0.000 2.662 44 F HA 0.918 5.445 4.527 0.000 0.000 0.312 44 F C -1.482 174.111 175.800 -0.344 0.000 1.113 44 F CA -1.072 56.929 58.000 0.002 0.000 0.951 44 F CB 1.512 40.411 39.000 -0.169 0.000 1.344 44 F HN 0.514 nan 8.300 nan 0.000 0.462 45 A N 1.235 123.690 122.820 -0.607 0.000 2.566 45 A HA 0.553 4.873 4.320 0.000 0.000 0.297 45 A C -1.019 176.347 177.584 -0.363 0.000 1.059 45 A CA -0.750 50.814 52.037 -0.789 0.000 0.691 45 A CB 1.255 19.252 19.000 -1.672 0.000 1.282 45 A HN 1.030 nan 8.150 nan 0.000 0.401 46 E N 1.576 121.653 120.200 -0.205 0.000 2.409 46 E HA 0.448 4.798 4.350 0.000 0.000 0.257 46 E C 1.130 177.728 176.600 -0.004 0.000 1.150 46 E CA -0.056 56.318 56.400 -0.043 0.000 0.942 46 E CB 0.851 30.551 29.700 -0.001 0.000 0.979 46 E HN 0.887 nan 8.360 nan 0.000 0.447 47 A N 2.570 125.466 122.820 0.127 0.000 1.917 47 A HA -0.250 4.070 4.320 0.000 0.000 0.219 47 A C 1.565 179.217 177.584 0.112 0.000 1.182 47 A CA 2.024 54.210 52.037 0.249 0.000 0.633 47 A CB -0.717 18.446 19.000 0.272 0.000 0.819 47 A HN 0.742 nan 8.150 nan 0.000 0.448 48 D N -0.577 119.865 120.400 0.069 0.000 2.350 48 D HA -0.034 4.606 4.640 0.000 0.000 0.216 48 D C 1.103 177.413 176.300 0.016 0.000 0.968 48 D CA 0.822 54.855 54.000 0.056 0.000 0.894 48 D CB 0.075 40.904 40.800 0.048 0.000 0.909 48 D HN 0.311 nan 8.370 nan 0.000 0.520 49 K N -0.387 119.976 120.400 -0.060 0.000 2.438 49 K HA 0.355 4.675 4.320 0.000 0.000 0.205 49 K C 1.086 177.568 176.600 -0.197 0.000 1.033 49 K CA -0.088 56.135 56.287 -0.107 0.000 1.089 49 K CB 1.291 33.697 32.500 -0.157 0.000 0.857 49 K HN -0.024 nan 8.250 nan 0.000 0.522 50 A N 0.041 122.715 122.820 -0.243 0.000 1.943 50 A HA 0.092 4.412 4.320 0.000 0.000 0.213 50 A C 0.339 177.792 177.584 -0.219 0.000 1.181 50 A CA 0.783 52.580 52.037 -0.400 0.000 0.653 50 A CB -0.033 18.418 19.000 -0.915 0.000 0.833 50 A HN 0.168 nan 8.150 nan 0.000 0.451 51 Y N -0.582 119.701 120.300 -0.028 0.000 2.446 51 Y HA 0.442 4.992 4.550 0.000 0.000 0.338 51 Y C 0.529 176.402 175.900 -0.045 0.000 1.055 51 Y CA -1.221 56.822 58.100 -0.096 0.000 1.101 51 Y CB 1.352 39.730 38.460 -0.138 0.000 1.221 51 Y HN 0.141 nan 8.280 nan 0.000 0.460 52 V N 0.808 120.766 119.914 0.073 0.000 2.814 52 V HA 0.358 4.478 4.120 0.000 0.000 0.307 52 V C 0.043 176.181 176.094 0.073 0.000 1.089 52 V CA -0.205 62.109 62.300 0.023 0.000 1.212 52 V CB -0.030 31.709 31.823 -0.140 0.000 0.912 52 V HN 0.824 nan 8.190 nan 0.000 0.497 53 S N 1.924 117.692 115.700 0.112 0.000 2.720 53 S HA 0.592 5.062 4.470 0.000 0.000 0.287 53 S C -0.096 174.602 174.600 0.163 0.000 1.168 53 S CA -0.743 57.529 58.200 0.119 0.000 0.832 53 S CB 1.990 65.246 63.200 0.093 0.000 1.166 53 S HN 0.684 nan 8.310 nan 0.000 0.493 54 N N 0.565 119.341 118.700 0.126 0.000 2.171 54 N HA 0.090 4.830 4.740 0.000 0.000 0.212 54 N C 1.308 176.843 175.510 0.042 0.000 1.184 54 N CA 0.289 53.410 53.050 0.117 0.000 0.888 54 N CB 0.224 38.763 38.487 0.087 0.000 1.038 54 N HN 0.809 nan 8.380 nan 0.000 0.517 55 E N 0.654 120.878 120.200 0.040 0.000 2.118 55 E HA -0.085 4.265 4.350 0.000 0.000 0.195 55 E C 0.929 177.472 176.600 -0.096 0.000 0.992 55 E CA 1.124 57.515 56.400 -0.015 0.000 0.804 55 E CB -0.358 29.347 29.700 0.009 0.000 0.741 55 E HN -0.044 nan 8.360 nan 0.000 0.458 56 S N 1.135 116.778 115.700 -0.095 0.000 2.474 56 S HA 0.072 4.542 4.470 0.000 0.000 0.235 56 S C 1.954 176.067 174.600 -0.811 0.000 0.997 56 S CA 0.733 58.765 58.200 -0.280 0.000 0.949 56 S CB -0.179 62.962 63.200 -0.099 0.000 0.766 56 S HN 0.538 nan 8.310 nan 0.000 0.517 57 A N 1.235 123.568 122.820 -0.810 0.000 2.172 57 A HA 0.054 4.374 4.320 0.000 0.000 0.216 57 A C 1.857 179.082 177.584 -0.599 0.000 1.154 57 A CA 0.545 51.914 52.037 -1.113 0.000 0.701 57 A CB -0.651 18.088 19.000 -0.435 0.000 0.789 57 A HN 0.551 nan 8.150 nan 0.000 0.465 58 I N -0.798 119.550 120.570 -0.369 0.000 2.423 58 I HA -0.245 3.925 4.170 0.000 0.000 0.254 58 I C 2.089 178.107 176.117 -0.165 0.000 1.151 58 I CA 1.184 62.367 61.300 -0.194 0.000 1.421 58 I CB -0.047 37.879 38.000 -0.125 0.000 1.079 58 I HN 0.314 nan 8.210 nan 0.000 0.431 59 R N -0.459 119.889 120.500 -0.253 0.000 2.310 59 R HA 0.162 4.502 4.340 0.000 0.000 0.202 59 R C 0.106 176.490 176.300 0.140 0.000 0.933 59 R CA -0.027 56.033 56.100 -0.067 0.000 1.054 59 R CB 0.078 30.352 30.300 -0.042 0.000 0.985 59 R HN 0.245 nan 8.270 nan 0.000 0.489 60 F N -0.568 119.324 119.950 -0.098 0.000 2.403 60 F HA 0.371 4.898 4.527 0.000 0.000 0.326 60 F C 1.599 177.355 175.800 -0.072 0.000 1.081 60 F CA -1.366 56.569 58.000 -0.108 0.000 1.041 60 F CB 1.062 39.972 39.000 -0.150 0.000 1.234 60 F HN -0.022 nan 8.300 nan 0.000 0.503 61 G N -0.039 108.835 108.800 0.123 0.000 2.624 61 G HA2 0.054 4.014 3.960 0.000 0.000 0.217 61 G HA3 0.054 4.014 3.960 0.000 0.000 0.217 61 G C -0.205 174.727 174.900 0.053 0.000 1.506 61 G CA -0.517 44.614 45.100 0.051 0.000 1.072 61 G HN 0.513 nan 8.290 nan 0.000 0.568 62 S N 0.497 116.203 115.700 0.010 0.000 3.456 62 S HA 0.236 4.706 4.470 0.000 0.000 0.229 62 S C 0.737 175.324 174.600 -0.021 0.000 1.416 62 S CA -0.087 58.119 58.200 0.009 0.000 1.197 62 S CB -0.203 62.998 63.200 0.001 0.000 1.201 62 S HN 0.852 nan 8.310 nan 0.000 0.479 63 V N -2.314 117.573 119.914 -0.046 0.000 2.991 63 V HA 0.341 4.461 4.120 0.000 0.000 0.355 63 V C 0.908 176.929 176.094 -0.122 0.000 1.384 63 V CA -0.363 61.852 62.300 -0.140 0.000 1.171 63 V CB -0.029 31.622 31.823 -0.287 0.000 1.190 63 V HN 0.316 nan 8.190 nan 0.000 0.540 64 S N 0.041 115.772 115.700 0.051 0.000 2.481 64 S HA -0.027 4.443 4.470 0.000 0.000 0.231 64 S C 1.217 175.833 174.600 0.027 0.000 0.996 64 S CA 0.816 59.104 58.200 0.147 0.000 0.942 64 S CB -0.343 62.955 63.200 0.163 0.000 0.768 64 S HN 0.853 nan 8.310 nan 0.000 0.520 65 C N 2.839 122.132 119.300 -0.012 0.000 2.419 65 C HA 0.067 4.527 4.460 0.000 0.000 0.398 65 C C 1.410 176.362 174.990 -0.063 0.000 1.498 65 C CA -0.027 58.970 59.018 -0.034 0.000 1.494 65 C CB -2.163 25.567 27.740 -0.016 0.000 2.485 65 C HN 0.703 nan 8.230 nan 0.000 0.608 66 L N 3.934 125.077 121.223 -0.133 0.000 4.001 66 L HA -0.242 4.098 4.340 0.000 0.000 0.413 66 L C -0.130 176.601 176.870 -0.231 0.000 1.185 66 L CA 0.653 55.413 54.840 -0.134 0.000 0.963 66 L CB -1.770 40.299 42.059 0.018 0.000 1.976 66 L HN 0.896 nan 8.230 nan 0.000 0.939 67 Y N 0.142 120.160 120.300 -0.470 0.000 2.328 67 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 67 Y C -0.215 175.302 175.900 -0.639 0.000 1.008 67 Y CA -0.477 57.436 58.100 -0.312 0.000 1.129 67 Y CB 0.712 39.175 38.460 0.006 0.000 1.185 67 Y HN 0.014 nan 8.280 nan 0.000 0.476 68 Y N 3.301 123.245 120.300 -0.594 0.000 2.504 68 Y HA 0.301 4.851 4.550 0.000 0.000 0.344 68 Y C -0.389 175.190 175.900 -0.534 0.000 1.023 68 Y CA -1.477 56.411 58.100 -0.353 0.000 1.020 68 Y CB 1.314 39.673 38.460 -0.169 0.000 1.282 68 Y HN 0.529 nan 8.280 nan 0.000 0.454 69 D N 1.815 122.184 120.400 -0.052 0.000 2.329 69 D HA 0.125 4.765 4.640 0.000 0.000 0.246 69 D C -0.016 176.313 176.300 0.048 0.000 1.111 69 D CA 0.311 54.319 54.000 0.013 0.000 0.941 69 D CB 0.692 41.566 40.800 0.122 0.000 1.169 69 D HN 0.686 nan 8.370 nan 0.000 0.441 70 N N 0.230 118.978 118.700 0.080 0.000 2.925 70 N HA -0.186 4.554 4.740 0.000 0.000 0.244 70 N C 0.943 176.538 175.510 0.142 0.000 1.000 70 N CA 0.573 53.707 53.050 0.140 0.000 0.895 70 N CB -0.821 37.742 38.487 0.127 0.000 1.119 70 N HN 0.475 nan 8.380 nan 0.000 0.569 71 R N -0.567 119.928 120.500 -0.008 0.000 2.062 71 R HA 0.010 4.350 4.340 0.000 0.000 0.229 71 R C 0.142 176.366 176.300 -0.126 0.000 1.128 71 R CA 0.892 56.901 56.100 -0.152 0.000 0.960 71 R CB -0.118 30.007 30.300 -0.291 0.000 0.855 71 R HN 0.187 nan 8.270 nan 0.000 0.432 72 Y N -0.002 120.332 120.300 0.057 0.000 2.526 72 Y HA -0.105 4.445 4.550 0.000 0.000 0.330 72 Y C 0.436 176.510 175.900 0.292 0.000 1.156 72 Y CA -0.197 57.962 58.100 0.098 0.000 1.419 72 Y CB 0.151 38.649 38.460 0.063 0.000 1.250 72 Y HN 0.017 nan 8.280 nan 0.000 0.540 73 W N 0.521 121.874 121.300 0.087 0.000 2.848 73 W HA 0.490 5.150 4.660 0.000 0.000 0.396 73 W C -0.330 176.106 176.519 -0.139 0.000 1.553 73 W CA -1.295 56.014 57.345 -0.059 0.000 1.488 73 W CB 0.239 29.657 29.460 -0.071 0.000 1.732 73 W HN 0.133 nan 8.180 nan 0.000 0.681 74 T N 2.207 116.654 114.554 -0.178 0.000 2.837 74 T HA 0.347 4.697 4.350 0.000 0.000 0.285 74 T C -0.061 174.499 174.700 -0.233 0.000 0.984 74 T CA -0.605 61.258 62.100 -0.395 0.000 1.049 74 T CB 0.698 69.022 68.868 -0.906 0.000 0.947 74 T HN 0.224 nan 8.240 nan 0.000 0.472 75 M N 4.154 123.757 119.600 0.005 0.000 2.219 75 M HA 0.189 4.669 4.480 0.000 0.000 0.353 75 M C -0.434 176.102 176.300 0.393 0.000 1.304 75 M CA -0.428 54.986 55.300 0.190 0.000 1.115 75 M CB 0.522 33.198 32.600 0.126 0.000 1.664 75 M HN 0.697 nan 8.290 nan 0.000 0.459 76 W N 8.736 130.233 121.300 0.329 0.000 2.437 76 W HA 0.191 4.851 4.660 0.000 0.000 0.312 76 W C -0.118 176.506 176.519 0.174 0.000 1.242 76 W CA -0.191 57.342 57.345 0.313 0.000 1.340 76 W CB 0.455 30.055 29.460 0.233 0.000 1.327 76 W HN 0.906 nan 8.180 nan 0.000 0.476 77 K N 1.804 121.987 120.400 -0.361 0.000 1.751 77 K HA -0.305 4.015 4.320 0.000 0.000 0.134 77 K C -0.382 176.173 176.600 -0.074 0.000 1.167 77 K CA 1.524 57.620 56.287 -0.318 0.000 0.330 77 K CB -1.375 30.856 32.500 -0.448 0.000 0.663 77 K HN 0.535 nan 8.250 nan 0.000 0.817 78 L N 0.942 122.143 121.223 -0.036 0.000 2.327 78 L HA 0.497 4.837 4.340 0.000 0.000 0.258 78 L C -2.420 174.418 176.870 -0.055 0.000 1.024 78 L CA -2.306 52.536 54.840 0.004 0.000 0.825 78 L CB 1.795 43.888 42.059 0.057 0.000 1.386 78 L HN 0.337 nan 8.230 nan 0.000 0.417 79 P HA 0.101 nan 4.420 nan 0.000 0.267 79 P C -0.654 176.305 177.300 -0.569 0.000 1.200 79 P CA 0.174 63.048 63.100 -0.377 0.000 0.772 79 P CB 0.341 31.657 31.700 -0.640 0.000 0.855 80 M N 2.364 121.780 119.600 -0.306 0.000 3.586 80 M HA 0.209 4.689 4.480 0.000 0.000 0.225 80 M C -0.503 175.736 176.300 -0.101 0.000 1.428 80 M CA -0.214 55.003 55.300 -0.137 0.000 1.613 80 M CB -0.849 31.745 32.600 -0.010 0.000 1.063 80 M HN 0.179 nan 8.290 nan 0.000 0.593 81 F N 0.919 120.925 119.950 0.093 0.000 2.578 81 F HA 0.272 4.799 4.527 0.000 0.000 0.376 81 F C 1.608 177.446 175.800 0.063 0.000 1.085 81 F CA 1.038 59.086 58.000 0.079 0.000 1.260 81 F CB -0.041 38.994 39.000 0.057 0.000 1.095 81 F HN 0.771 nan 8.300 nan 0.000 0.573 82 G N 0.983 109.929 108.800 0.243 0.000 2.179 82 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 82 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 82 G C 0.301 175.262 174.900 0.101 0.000 0.977 82 G CA -0.186 45.002 45.100 0.146 0.000 0.641 82 G HN 0.945 nan 8.290 nan 0.000 0.533 83 C N 1.369 120.727 119.300 0.096 0.000 2.651 83 C HA 0.662 5.122 4.460 0.000 0.000 0.410 83 C C 1.612 176.635 174.990 0.056 0.000 1.372 83 C CA 0.265 59.325 59.018 0.069 0.000 1.707 83 C CB -0.482 27.295 27.740 0.061 0.000 2.501 83 C HN 0.494 nan 8.230 nan 0.000 0.598 84 R N 2.316 122.842 120.500 0.043 0.000 2.600 84 R HA 0.217 4.557 4.340 0.000 0.000 0.392 84 R C -0.768 175.548 176.300 0.026 0.000 1.032 84 R CA -0.191 55.926 56.100 0.027 0.000 1.139 84 R CB 0.197 30.508 30.300 0.019 0.000 1.400 84 R HN 0.685 nan 8.270 nan 0.000 0.566 85 D N 1.085 121.506 120.400 0.034 0.000 2.453 85 D HA 0.171 4.811 4.640 0.000 0.000 0.238 85 D C -1.636 174.688 176.300 0.040 0.000 1.088 85 D CA -2.478 51.542 54.000 0.034 0.000 0.854 85 D CB 1.807 42.627 40.800 0.034 0.000 1.076 85 D HN -0.134 nan 8.370 nan 0.000 0.533 86 P HA -0.138 nan 4.420 nan 0.000 0.218 86 P C 1.730 179.058 177.300 0.047 0.000 1.148 86 P CA 0.848 63.977 63.100 0.049 0.000 0.822 86 P CB 0.344 32.073 31.700 0.049 0.000 0.784 87 M N -0.838 118.785 119.600 0.039 0.000 2.213 87 M HA -0.164 4.316 4.480 0.000 0.000 0.263 87 M C 2.418 178.742 176.300 0.040 0.000 1.062 87 M CA 1.731 57.053 55.300 0.036 0.000 1.105 87 M CB -0.637 31.981 32.600 0.029 0.000 1.385 87 M HN -0.001 nan 8.290 nan 0.000 0.417 88 Q N -0.545 119.282 119.800 0.044 0.000 2.084 88 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 88 Q C 2.083 178.119 176.000 0.060 0.000 0.978 88 Q CA 1.436 57.271 55.803 0.053 0.000 0.844 88 Q CB -0.124 28.647 28.738 0.054 0.000 0.898 88 Q HN 0.385 nan 8.270 nan 0.000 0.426 89 V N 1.122 121.070 119.914 0.057 0.000 2.295 89 V HA -0.271 3.849 4.120 0.000 0.000 0.246 89 V C 2.209 178.330 176.094 0.046 0.000 1.049 89 V CA 1.576 63.911 62.300 0.058 0.000 1.024 89 V CB -0.592 31.266 31.823 0.059 0.000 0.648 89 V HN 0.355 nan 8.190 nan 0.000 0.447 90 L N -0.611 120.637 121.223 0.043 0.000 2.083 90 L HA -0.184 4.156 4.340 0.000 0.000 0.209 90 L C 2.819 179.700 176.870 0.018 0.000 1.083 90 L CA 1.640 56.499 54.840 0.031 0.000 0.752 90 L CB -0.639 41.440 42.059 0.034 0.000 0.899 90 L HN 0.240 nan 8.230 nan 0.000 0.433 91 R N -0.293 120.224 120.500 0.030 0.000 2.096 91 R HA -0.136 4.204 4.340 0.000 0.000 0.235 91 R C 2.205 178.527 176.300 0.037 0.000 1.127 91 R CA 0.984 57.103 56.100 0.031 0.000 0.968 91 R CB -0.143 30.183 30.300 0.044 0.000 0.861 91 R HN 0.345 nan 8.270 nan 0.000 0.440 92 E N 0.697 120.934 120.200 0.062 0.000 2.152 92 E HA -0.116 4.234 4.350 0.000 0.000 0.192 92 E C 2.037 178.587 176.600 -0.084 0.000 0.983 92 E CA 0.794 57.252 56.400 0.096 0.000 0.818 92 E CB -0.102 29.721 29.700 0.204 0.000 0.758 92 E HN 0.377 nan 8.360 nan 0.000 0.467 93 I N 0.563 121.085 120.570 -0.080 0.000 2.163 93 I HA -0.274 3.896 4.170 0.000 0.000 0.243 93 I C 2.383 178.393 176.117 -0.179 0.000 1.085 93 I CA 0.887 62.101 61.300 -0.143 0.000 1.347 93 I CB -0.382 37.577 38.000 -0.069 0.000 1.044 93 I HN -0.057 nan 8.210 nan 0.000 0.408 94 V N 1.053 120.901 119.914 -0.110 0.000 2.295 94 V HA -0.314 3.806 4.120 0.000 0.000 0.246 94 V C 2.721 178.724 176.094 -0.152 0.000 1.049 94 V CA 2.077 64.314 62.300 -0.106 0.000 1.024 94 V CB -1.097 30.696 31.823 -0.051 0.000 0.648 94 V HN 0.514 nan 8.190 nan 0.000 0.447 95 A N -1.075 121.666 122.820 -0.132 0.000 1.902 95 A HA -0.284 4.036 4.320 0.000 0.000 0.217 95 A C 2.431 179.743 177.584 -0.453 0.000 1.181 95 A CA 2.097 54.071 52.037 -0.104 0.000 0.623 95 A CB -1.175 17.920 19.000 0.159 0.000 0.818 95 A HN 0.615 nan 8.150 nan 0.000 0.443 96 C N -0.082 118.648 119.300 -0.949 0.000 2.453 96 C HA -0.102 4.358 4.460 0.000 0.000 0.277 96 C C 3.229 177.775 174.990 -0.740 0.000 1.262 96 C CA 2.319 60.358 59.018 -1.630 0.000 1.718 96 C CB -1.419 25.346 27.740 -1.626 0.000 2.031 96 C HN 0.742 nan 8.230 nan 0.000 0.480 97 T N -1.101 113.182 114.554 -0.451 0.000 2.867 97 T HA -0.200 4.150 4.350 0.000 0.000 0.268 97 T C 1.917 176.490 174.700 -0.213 0.000 1.057 97 T CA 1.787 63.729 62.100 -0.263 0.000 1.136 97 T CB -0.540 68.215 68.868 -0.188 0.000 0.874 97 T HN 0.730 nan 8.240 nan 0.000 0.466 98 K N 1.369 121.638 120.400 -0.220 0.000 2.097 98 K HA 0.126 4.446 4.320 0.000 0.000 0.205 98 K C 2.572 179.050 176.600 -0.203 0.000 1.050 98 K CA 1.027 57.214 56.287 -0.167 0.000 0.938 98 K CB -0.501 31.926 32.500 -0.122 0.000 0.718 98 K HN 0.411 nan 8.250 nan 0.000 0.442 99 A N 0.227 122.883 122.820 -0.273 0.000 1.968 99 A HA 0.001 4.321 4.320 0.000 0.000 0.217 99 A C 0.558 177.719 177.584 -0.705 0.000 1.169 99 A CA 0.786 52.581 52.037 -0.404 0.000 0.638 99 A CB -0.060 18.784 19.000 -0.259 0.000 0.812 99 A HN 0.282 nan 8.150 nan 0.000 0.446 100 F N -0.438 119.356 119.950 -0.261 0.000 2.531 100 F HA 0.309 4.836 4.527 0.000 0.000 0.333 100 F C -1.766 173.920 175.800 -0.190 0.000 1.292 100 F CA -1.716 56.149 58.000 -0.225 0.000 1.184 100 F CB 1.609 40.394 39.000 -0.359 0.000 1.426 100 F HN 0.085 nan 8.300 nan 0.000 0.559 101 P HA -0.073 nan 4.420 nan 0.000 0.229 101 P C 0.349 177.610 177.300 -0.065 0.000 1.160 101 P CA 1.213 64.269 63.100 -0.073 0.000 0.777 101 P CB 0.431 32.082 31.700 -0.081 0.000 0.814 102 D N -0.778 119.607 120.400 -0.025 0.000 2.395 102 D HA 0.224 4.864 4.640 0.000 0.000 0.213 102 D C 0.788 177.050 176.300 -0.065 0.000 1.110 102 D CA 0.003 53.977 54.000 -0.043 0.000 0.835 102 D CB 0.551 41.350 40.800 -0.002 0.000 0.965 102 D HN 0.111 nan 8.370 nan 0.000 0.505 103 A N 0.155 122.953 122.820 -0.037 0.000 2.282 103 A HA 0.482 4.802 4.320 0.000 0.000 0.319 103 A C -0.712 176.758 177.584 -0.191 0.000 1.121 103 A CA -0.477 51.533 52.037 -0.045 0.000 0.836 103 A CB 0.568 19.616 19.000 0.081 0.000 1.146 103 A HN -0.023 nan 8.150 nan 0.000 0.494 104 Y N 0.247 120.424 120.300 -0.205 0.000 2.425 104 Y HA 0.400 4.950 4.550 0.000 0.000 0.331 104 Y C 0.307 176.143 175.900 -0.106 0.000 1.157 104 Y CA 0.572 58.526 58.100 -0.242 0.000 1.372 104 Y CB 1.004 39.223 38.460 -0.401 0.000 1.253 104 Y HN 0.315 nan 8.280 nan 0.000 0.536 105 V N 4.672 124.679 119.914 0.155 0.000 2.638 105 V HA 0.561 4.681 4.120 0.000 0.000 0.306 105 V C -0.712 175.503 176.094 0.203 0.000 1.052 105 V CA -1.187 61.237 62.300 0.206 0.000 0.885 105 V CB 1.942 33.772 31.823 0.012 0.000 0.999 105 V HN 0.778 nan 8.190 nan 0.000 0.424 106 R N 3.729 124.371 120.500 0.236 0.000 2.686 106 R HA 0.846 5.186 4.340 0.000 0.000 0.286 106 R C -1.583 174.638 176.300 -0.133 0.000 0.969 106 R CA -0.884 55.209 56.100 -0.012 0.000 0.898 106 R CB 2.250 32.479 30.300 -0.118 0.000 1.183 106 R HN 0.525 nan 8.270 nan 0.000 0.456 107 L N 3.508 124.513 121.223 -0.364 0.000 2.275 107 L HA 0.497 4.837 4.340 0.000 0.000 0.288 107 L C -0.538 176.054 176.870 -0.462 0.000 1.046 107 L CA -0.387 54.203 54.840 -0.417 0.000 0.805 107 L CB 1.654 43.354 42.059 -0.599 0.000 1.193 107 L HN 0.671 nan 8.230 nan 0.000 0.426 108 V N 2.342 122.052 119.914 -0.339 0.000 3.126 108 V HA 1.075 5.195 4.120 0.000 0.000 0.314 108 V C -0.633 175.199 176.094 -0.437 0.000 1.138 108 V CA -0.189 61.862 62.300 -0.415 0.000 1.034 108 V CB 1.445 32.974 31.823 -0.490 0.000 1.075 108 V HN 1.170 nan 8.190 nan 0.000 0.442 109 A N 1.279 123.777 122.820 -0.536 0.000 2.515 109 A HA 0.926 5.246 4.320 0.000 0.000 0.298 109 A C -1.518 175.678 177.584 -0.647 0.000 1.059 109 A CA -0.478 51.288 52.037 -0.452 0.000 0.698 109 A CB 1.549 20.496 19.000 -0.087 0.000 1.289 109 A HN 0.879 nan 8.150 nan 0.000 0.404 110 F N 0.885 120.800 119.950 -0.059 0.000 2.480 110 F HA 0.503 5.030 4.527 0.000 0.000 0.329 110 F C 0.164 175.925 175.800 -0.064 0.000 1.091 110 F CA -0.588 57.365 58.000 -0.078 0.000 0.972 110 F CB 1.893 40.894 39.000 0.002 0.000 1.150 110 F HN 0.533 nan 8.300 nan 0.000 0.467 111 D N 2.045 122.479 120.400 0.056 0.000 2.349 111 D HA 0.088 4.728 4.640 0.000 0.000 0.232 111 D C 0.496 176.888 176.300 0.154 0.000 1.071 111 D CA -0.312 53.742 54.000 0.089 0.000 0.832 111 D CB 0.789 41.531 40.800 -0.097 0.000 1.086 111 D HN 0.616 nan 8.370 nan 0.000 0.504 112 N N 3.355 122.171 118.700 0.193 0.000 2.467 112 N HA -0.126 4.614 4.740 0.000 0.000 0.184 112 N C 0.732 176.300 175.510 0.096 0.000 1.106 112 N CA 0.536 53.668 53.050 0.136 0.000 0.892 112 N CB 0.263 38.835 38.487 0.142 0.000 0.969 112 N HN 0.375 nan 8.380 nan 0.000 0.454 113 Q N 1.166 121.031 119.800 0.109 0.000 2.089 113 Q HA 0.116 4.456 4.340 0.000 0.000 0.195 113 Q C 1.533 177.571 176.000 0.063 0.000 0.963 113 Q CA 0.963 56.815 55.803 0.082 0.000 0.834 113 Q CB -0.083 28.713 28.738 0.097 0.000 0.906 113 Q HN 0.495 nan 8.270 nan 0.000 0.452 114 K N 0.876 121.314 120.400 0.064 0.000 2.296 114 K HA -0.049 4.271 4.320 0.000 0.000 0.200 114 K C 0.278 176.897 176.600 0.032 0.000 1.048 114 K CA 0.030 56.340 56.287 0.038 0.000 0.966 114 K CB 0.110 32.623 32.500 0.021 0.000 0.754 114 K HN 0.210 nan 8.250 nan 0.000 0.466 115 Q N 0.908 120.735 119.800 0.045 0.000 2.453 115 Q HA -0.191 4.149 4.340 0.000 0.000 0.350 115 Q C -1.641 174.385 176.000 0.043 0.000 1.447 115 Q CA 0.076 55.904 55.803 0.042 0.000 0.968 115 Q CB -0.897 27.854 28.738 0.022 0.000 1.175 115 Q HN 0.120 nan 8.270 nan 0.000 0.354 116 V N 1.196 121.150 119.914 0.067 0.000 3.147 116 V HA 0.297 4.417 4.120 0.000 0.000 0.299 116 V C -0.998 175.166 176.094 0.116 0.000 1.302 116 V CA -0.504 61.837 62.300 0.069 0.000 1.015 116 V CB 2.163 33.986 31.823 -0.001 0.000 1.086 116 V HN 0.504 nan 8.190 nan 0.000 0.437 117 Q N 2.515 122.399 119.800 0.140 0.000 2.311 117 Q HA 0.208 4.548 4.340 0.000 0.000 0.272 117 Q C 0.016 175.883 176.000 -0.222 0.000 1.012 117 Q CA 0.503 56.267 55.803 -0.066 0.000 0.891 117 Q CB 0.989 29.654 28.738 -0.122 0.000 1.201 117 Q HN 0.735 nan 8.270 nan 0.000 0.391 118 I N 3.999 124.335 120.570 -0.389 0.000 4.181 118 I HA 0.135 4.305 4.170 0.000 0.000 0.331 118 I C -0.687 175.176 176.117 -0.424 0.000 1.312 118 I CA 0.083 61.075 61.300 -0.514 0.000 1.146 118 I CB 0.694 38.086 38.000 -1.014 0.000 1.074 118 I HN 0.789 nan 8.210 nan 0.000 0.402 119 M N -1.365 118.037 119.600 -0.330 0.000 2.773 119 M HA 0.831 5.311 4.480 0.000 0.000 0.270 119 M C -0.654 175.535 176.300 -0.186 0.000 1.238 119 M CA -0.520 54.683 55.300 -0.162 0.000 0.832 119 M CB 1.413 34.031 32.600 0.030 0.000 1.672 119 M HN -0.202 nan 8.290 nan 0.000 0.480 120 G N 0.943 109.685 108.800 -0.097 0.000 2.498 120 G HA2 0.634 4.594 3.960 0.000 0.000 0.301 120 G HA3 0.634 4.594 3.960 0.000 0.000 0.301 120 G C -2.001 172.896 174.900 -0.005 0.000 1.577 120 G CA -0.561 44.431 45.100 -0.178 0.000 0.868 120 G HN 1.767 nan 8.290 nan 0.000 0.599 121 F N -0.152 119.770 119.950 -0.047 0.000 2.719 121 F HA 0.773 5.300 4.527 0.000 0.000 0.309 121 F C -1.332 174.485 175.800 0.028 0.000 1.138 121 F CA -1.611 56.402 58.000 0.023 0.000 0.943 121 F CB 1.293 40.401 39.000 0.181 0.000 1.304 121 F HN 0.568 nan 8.300 nan 0.000 0.445 122 L N 2.576 123.944 121.223 0.241 0.000 2.416 122 L HA 0.505 4.845 4.340 0.000 0.000 0.272 122 L C 0.619 177.582 176.870 0.155 0.000 1.161 122 L CA 0.141 55.018 54.840 0.063 0.000 0.845 122 L CB 1.597 43.578 42.059 -0.130 0.000 1.119 122 L HN 0.807 nan 8.230 nan 0.000 0.464 123 V N 0.948 120.885 119.914 0.039 0.000 3.612 123 V HA 0.366 4.486 4.120 0.000 0.000 0.268 123 V C 0.174 176.251 176.094 -0.028 0.000 1.365 123 V CA 0.081 62.414 62.300 0.055 0.000 1.044 123 V CB -0.287 31.552 31.823 0.026 0.000 0.820 123 V HN 0.846 nan 8.190 nan 0.000 0.444 124 Q N 1.619 121.371 119.800 -0.080 0.000 2.320 124 Q HA 0.565 4.905 4.340 0.000 0.000 0.272 124 Q C -1.169 174.672 176.000 -0.266 0.000 1.023 124 Q CA -0.771 54.941 55.803 -0.151 0.000 0.855 124 Q CB 2.683 31.337 28.738 -0.141 0.000 1.367 124 Q HN 0.702 nan 8.270 nan 0.000 0.406 125 R N 1.859 122.135 120.500 -0.373 0.000 2.803 125 R HA 0.739 5.079 4.340 0.000 0.000 0.276 125 R C -2.732 173.242 176.300 -0.543 0.000 0.978 125 R CA -1.956 53.736 56.100 -0.679 0.000 0.939 125 R CB 1.283 31.218 30.300 -0.609 0.000 1.179 125 R HN 0.299 nan 8.270 nan 0.000 0.472 126 P HA 0.052 nan 4.420 nan 0.000 0.268 126 P C -0.287 176.910 177.300 -0.170 0.000 1.205 126 P CA -0.238 62.663 63.100 -0.331 0.000 0.771 126 P CB 0.691 32.216 31.700 -0.292 0.000 0.858 127 K N 0.737 121.083 120.400 -0.090 0.000 2.209 127 K HA -0.096 4.224 4.320 0.000 0.000 0.204 127 K C 1.544 178.163 176.600 0.031 0.000 1.048 127 K CA 1.816 58.093 56.287 -0.018 0.000 0.940 127 K CB -0.437 32.053 32.500 -0.018 0.000 0.729 127 K HN 0.633 nan 8.250 nan 0.000 0.451 128 T N -1.471 113.093 114.554 0.017 0.000 3.085 128 T HA 0.152 4.502 4.350 0.000 0.000 0.263 128 T C 0.779 175.539 174.700 0.100 0.000 1.127 128 T CA 0.014 62.143 62.100 0.048 0.000 1.103 128 T CB -0.032 68.856 68.868 0.034 0.000 0.921 128 T HN 0.080 nan 8.240 nan 0.000 0.510 129 A N 1.339 124.242 122.820 0.138 0.000 2.520 129 A HA 0.497 4.817 4.320 0.000 0.000 0.245 129 A C 0.981 178.767 177.584 0.337 0.000 1.072 129 A CA -0.353 51.845 52.037 0.268 0.000 0.761 129 A CB -0.021 19.157 19.000 0.295 0.000 1.004 129 A HN 0.498 nan 8.150 nan 0.000 0.499 130 R N 0.532 121.178 120.500 0.243 0.000 2.600 130 R HA 0.104 4.444 4.340 0.000 0.000 0.392 130 R C -0.338 176.000 176.300 0.064 0.000 1.032 130 R CA 0.352 56.504 56.100 0.086 0.000 1.139 130 R CB 0.572 30.890 30.300 0.029 0.000 1.400 130 R HN 0.847 nan 8.270 nan 0.000 0.566 131 D N 0.064 120.609 120.400 0.241 0.000 2.388 131 D HA 0.009 4.649 4.640 0.000 0.000 0.221 131 D C 0.076 176.527 176.300 0.251 0.000 1.133 131 D CA -0.262 53.852 54.000 0.190 0.000 0.831 131 D CB -0.174 40.750 40.800 0.206 0.000 0.962 131 D HN 0.175 nan 8.370 nan 0.000 0.502 132 F N -1.350 118.646 119.950 0.076 0.000 2.629 132 F HA 0.715 5.242 4.527 0.000 0.000 0.316 132 F C -0.957 174.845 175.800 0.003 0.000 1.081 132 F CA -1.178 56.859 58.000 0.062 0.000 0.954 132 F CB 1.351 40.435 39.000 0.140 0.000 1.337 132 F HN -0.368 nan 8.300 nan 0.000 0.474 133 Q N 2.309 122.060 119.800 -0.081 0.000 2.342 133 Q HA 0.468 4.808 4.340 0.000 0.000 0.267 133 Q C -2.665 173.311 176.000 -0.040 0.000 1.038 133 Q CA -2.062 53.615 55.803 -0.210 0.000 0.832 133 Q CB 2.078 30.694 28.738 -0.203 0.000 1.323 133 Q HN 0.469 nan 8.270 nan 0.000 0.448 134 P HA 0.039 nan 4.420 nan 0.000 0.270 134 P C 0.119 177.410 177.300 -0.014 0.000 1.223 134 P CA 0.113 63.224 63.100 0.019 0.000 0.785 134 P CB 0.643 32.332 31.700 -0.018 0.000 0.923 135 A N 3.138 125.971 122.820 0.021 0.000 1.927 135 A HA -0.264 4.056 4.320 0.000 0.000 0.220 135 A C 1.701 179.275 177.584 -0.018 0.000 1.185 135 A CA 2.309 54.354 52.037 0.014 0.000 0.639 135 A CB -1.472 17.557 19.000 0.049 0.000 0.820 135 A HN 0.752 nan 8.150 nan 0.000 0.451 136 N N -0.896 117.792 118.700 -0.020 0.000 2.521 136 N HA -0.054 4.686 4.740 0.000 0.000 0.188 136 N C 0.737 176.208 175.510 -0.065 0.000 1.146 136 N CA 0.923 53.957 53.050 -0.027 0.000 0.893 136 N CB -0.114 38.364 38.487 -0.015 0.000 0.975 136 N HN 0.490 nan 8.380 nan 0.000 0.451 137 K N 0.008 120.345 120.400 -0.105 0.000 2.413 137 K HA 0.254 4.574 4.320 0.000 0.000 0.204 137 K C 1.004 177.459 176.600 -0.242 0.000 1.041 137 K CA -0.227 55.973 56.287 -0.146 0.000 1.082 137 K CB 0.732 33.151 32.500 -0.136 0.000 0.871 137 K HN 0.153 nan 8.250 nan 0.000 0.535 138 R N 1.004 121.312 120.500 -0.321 0.000 2.148 138 R HA -0.024 4.316 4.340 0.000 0.000 0.223 138 R C 0.982 176.800 176.300 -0.804 0.000 1.088 138 R CA 0.860 56.558 56.100 -0.670 0.000 0.985 138 R CB 0.172 29.976 30.300 -0.827 0.000 0.880 138 R HN 0.063 nan 8.270 nan 0.000 0.451 139 S N -0.627 114.844 115.700 -0.382 0.000 2.568 139 S HA 0.633 5.103 4.470 0.000 0.000 0.293 139 S C -0.249 174.300 174.600 -0.085 0.000 1.089 139 S CA -0.916 57.184 58.200 -0.167 0.000 0.945 139 S CB 2.232 65.481 63.200 0.082 0.000 1.077 139 S HN -0.003 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.889 119.914 -0.042 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 140 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556