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 1ir2_1_5 DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.655 32.600 0.092 0.000 1.302 3 V N 1.997 121.967 119.914 0.094 0.000 2.394 3 V HA 0.306 4.426 4.120 0.000 0.000 0.282 3 V C -0.472 175.716 176.094 0.157 0.000 1.031 3 V CA -0.369 62.003 62.300 0.120 0.000 0.881 3 V CB 1.608 33.473 31.823 0.070 0.000 0.982 3 V HN 0.847 nan 8.190 nan 0.000 0.451 4 W N 4.378 125.691 121.300 0.021 0.000 2.469 4 W HA 0.108 4.769 4.660 0.000 0.000 0.321 4 W C 0.554 177.084 176.519 0.017 0.000 1.415 4 W CA 0.124 57.486 57.345 0.028 0.000 1.308 4 W CB 1.063 30.549 29.460 0.044 0.000 1.368 4 W HN 0.607 nan 8.180 nan 0.000 0.546 5 T N 8.092 122.449 114.554 -0.329 0.000 2.870 5 T HA 0.101 4.451 4.350 0.000 0.000 0.300 5 T C -0.960 173.651 174.700 -0.148 0.000 0.989 5 T CA -1.145 60.828 62.100 -0.212 0.000 1.139 5 T CB 1.252 69.970 68.868 -0.249 0.000 0.920 5 T HN 0.401 nan 8.240 nan 0.000 0.537 6 P HA 0.172 nan 4.420 nan 0.000 0.257 6 P C -0.176 177.110 177.300 -0.023 0.000 1.241 6 P CA -0.006 63.103 63.100 0.015 0.000 0.816 6 P CB 0.331 32.056 31.700 0.041 0.000 1.150 7 V N 1.598 121.478 119.914 -0.056 0.000 2.407 7 V HA 0.196 4.316 4.120 0.000 0.000 0.278 7 V C 0.508 176.557 176.094 -0.074 0.000 1.037 7 V CA -0.493 61.773 62.300 -0.058 0.000 0.900 7 V CB -0.378 31.410 31.823 -0.058 0.000 0.983 7 V HN 0.197 nan 8.190 nan 0.000 0.459 8 N N 3.294 121.962 118.700 -0.053 0.000 2.705 8 N HA -0.210 4.530 4.740 0.000 0.000 0.255 8 N C 0.152 175.641 175.510 -0.035 0.000 1.008 8 N CA 0.524 53.549 53.050 -0.041 0.000 0.742 8 N CB -0.589 37.855 38.487 -0.073 0.000 0.906 8 N HN 0.746 nan 8.380 nan 0.000 0.541 9 N N 0.656 119.342 118.700 -0.022 0.000 2.553 9 N HA 0.077 4.817 4.740 0.000 0.000 0.298 9 N C -0.953 174.591 175.510 0.056 0.000 1.596 9 N CA -0.269 52.774 53.050 -0.013 0.000 0.910 9 N CB 0.433 38.852 38.487 -0.113 0.000 1.336 9 N HN 0.096 nan 8.380 nan 0.000 0.497 10 K N 0.609 121.066 120.400 0.096 0.000 2.436 10 K HA 0.127 4.447 4.320 0.000 0.000 0.275 10 K C 0.419 177.136 176.600 0.196 0.000 0.999 10 K CA 0.162 56.495 56.287 0.077 0.000 0.980 10 K CB 0.702 33.213 32.500 0.018 0.000 0.919 10 K HN 0.244 nan 8.250 nan 0.000 0.484 11 M N 1.430 121.103 119.600 0.121 0.000 2.821 11 M HA 0.401 4.881 4.480 0.000 0.000 0.304 11 M C -0.183 176.152 176.300 0.059 0.000 1.233 11 M CA -0.617 54.776 55.300 0.155 0.000 0.851 11 M CB 0.673 33.353 32.600 0.135 0.000 1.723 11 M HN 0.407 nan 8.290 nan 0.000 0.493 12 F N 0.741 120.785 119.950 0.157 0.000 2.576 12 F HA 0.237 4.764 4.527 0.000 0.000 0.365 12 F C 0.321 176.154 175.800 0.055 0.000 1.506 12 F CA -0.106 57.949 58.000 0.092 0.000 1.113 12 F CB 0.483 39.530 39.000 0.078 0.000 1.293 12 F HN 0.523 nan 8.300 nan 0.000 0.540 13 E N -1.071 119.211 120.200 0.137 0.000 3.611 13 E HA -0.246 4.104 4.350 0.000 0.000 0.238 13 E C 0.048 176.705 176.600 0.096 0.000 1.468 13 E CA 1.108 57.553 56.400 0.076 0.000 2.235 13 E CB -1.028 28.658 29.700 -0.022 0.000 2.090 13 E HN 0.225 nan 8.360 nan 0.000 0.483 14 T N 1.459 115.984 114.554 -0.048 0.000 2.656 14 T HA 0.027 4.377 4.350 0.000 0.000 0.258 14 T C 0.595 175.217 174.700 -0.130 0.000 1.020 14 T CA 1.350 63.307 62.100 -0.239 0.000 1.191 14 T CB -0.506 68.069 68.868 -0.489 0.000 1.004 14 T HN 0.410 nan 8.240 nan 0.000 0.498 15 F N 1.060 121.082 119.950 0.119 0.000 2.544 15 F HA -0.262 4.265 4.527 0.000 0.000 0.389 15 F C 1.875 177.765 175.800 0.149 0.000 0.588 15 F CA 0.517 58.569 58.000 0.088 0.000 1.461 15 F CB -2.691 36.290 39.000 -0.031 0.000 1.995 15 F HN 0.565 nan 8.300 nan 0.000 0.282 16 S N -1.394 114.534 115.700 0.379 0.000 2.447 16 S HA -0.110 4.360 4.470 0.000 0.000 0.233 16 S C 1.298 176.019 174.600 0.201 0.000 1.006 16 S CA 1.190 59.565 58.200 0.291 0.000 0.957 16 S CB -0.252 63.118 63.200 0.284 0.000 0.773 16 S HN 0.504 nan 8.310 nan 0.000 0.507 17 Y N 1.035 121.459 120.300 0.207 0.000 2.466 17 Y HA 0.387 4.937 4.550 0.000 0.000 0.272 17 Y C 0.631 176.636 175.900 0.174 0.000 1.169 17 Y CA -0.278 57.947 58.100 0.208 0.000 1.285 17 Y CB -0.194 38.367 38.460 0.168 0.000 1.078 17 Y HN 0.128 nan 8.280 nan 0.000 0.523 18 L N 0.423 121.802 121.223 0.260 0.000 2.387 18 L HA 0.413 4.753 4.340 0.000 0.000 0.266 18 L C -2.054 174.877 176.870 0.101 0.000 1.059 18 L CA -2.244 52.686 54.840 0.150 0.000 0.801 18 L CB 0.666 42.771 42.059 0.077 0.000 1.223 18 L HN -0.154 nan 8.230 nan 0.000 0.456 19 P HA 0.122 nan 4.420 nan 0.000 0.270 19 P C -2.483 174.832 177.300 0.026 0.000 1.223 19 P CA -0.824 62.305 63.100 0.049 0.000 0.785 19 P CB -0.264 31.453 31.700 0.027 0.000 0.923 20 P HA -0.019 nan 4.420 nan 0.000 0.260 20 P C -0.348 176.937 177.300 -0.026 0.000 1.172 20 P CA 0.570 63.678 63.100 0.014 0.000 0.760 20 P CB 0.122 31.839 31.700 0.028 0.000 0.773 21 L N 2.360 123.551 121.223 -0.055 0.000 2.453 21 L HA 0.075 4.416 4.340 0.000 0.000 0.272 21 L C 1.243 178.075 176.870 -0.062 0.000 1.182 21 L CA 0.028 54.804 54.840 -0.106 0.000 0.858 21 L CB 0.147 42.099 42.059 -0.179 0.000 1.120 21 L HN 0.483 nan 8.230 nan 0.000 0.474 22 S N 0.837 116.496 115.700 -0.068 0.000 2.645 22 S HA 0.129 4.599 4.470 0.000 0.000 0.266 22 S C 0.684 175.265 174.600 -0.032 0.000 1.258 22 S CA -0.882 57.294 58.200 -0.041 0.000 0.990 22 S CB 1.300 64.476 63.200 -0.040 0.000 0.967 22 S HN 0.595 nan 8.310 nan 0.000 0.556 23 D N 0.604 120.995 120.400 -0.016 0.000 2.149 23 D HA -0.142 4.498 4.640 0.000 0.000 0.198 23 D C 1.636 177.933 176.300 -0.005 0.000 0.990 23 D CA 1.461 55.460 54.000 -0.002 0.000 0.839 23 D CB -0.191 40.608 40.800 -0.001 0.000 0.948 23 D HN 0.845 nan 8.370 nan 0.000 0.460 24 E N 0.541 120.730 120.200 -0.018 0.000 2.106 24 E HA -0.160 4.190 4.350 0.000 0.000 0.192 24 E C 1.972 178.550 176.600 -0.038 0.000 0.984 24 E CA 0.676 57.063 56.400 -0.021 0.000 0.806 24 E CB 0.178 29.863 29.700 -0.025 0.000 0.750 24 E HN 0.303 nan 8.360 nan 0.000 0.458 25 Q N -0.003 119.756 119.800 -0.069 0.000 2.167 25 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 25 Q C 2.246 178.170 176.000 -0.128 0.000 0.970 25 Q CA 1.052 56.779 55.803 -0.126 0.000 0.855 25 Q CB 0.062 28.692 28.738 -0.181 0.000 0.911 25 Q HN 0.398 nan 8.270 nan 0.000 0.438 26 I N 0.531 121.064 120.570 -0.061 0.000 2.286 26 I HA -0.219 3.951 4.170 0.000 0.000 0.245 26 I C 2.389 178.566 176.117 0.100 0.000 1.104 26 I CA 0.770 62.096 61.300 0.043 0.000 1.397 26 I CB -0.345 37.733 38.000 0.130 0.000 1.072 26 I HN 0.136 nan 8.210 nan 0.000 0.417 27 A N 0.846 123.699 122.820 0.056 0.000 1.940 27 A HA -0.177 4.143 4.320 0.000 0.000 0.219 27 A C 2.521 180.145 177.584 0.067 0.000 1.176 27 A CA 1.878 53.952 52.037 0.062 0.000 0.631 27 A CB -0.717 18.303 19.000 0.034 0.000 0.814 27 A HN 0.438 nan 8.150 nan 0.000 0.446 28 A N -1.225 121.616 122.820 0.035 0.000 1.930 28 A HA -0.142 4.178 4.320 0.000 0.000 0.217 28 A C 2.102 179.745 177.584 0.098 0.000 1.175 28 A CA 1.514 53.573 52.037 0.036 0.000 0.627 28 A CB -0.396 18.589 19.000 -0.024 0.000 0.815 28 A HN 0.487 nan 8.150 nan 0.000 0.443 29 Q N -0.196 119.667 119.800 0.104 0.000 2.124 29 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 29 Q C 2.303 178.518 176.000 0.358 0.000 0.977 29 Q CA 1.557 57.509 55.803 0.248 0.000 0.850 29 Q CB -0.743 28.141 28.738 0.243 0.000 0.901 29 Q HN 0.498 nan 8.270 nan 0.000 0.429 30 V N 1.876 121.947 119.914 0.263 0.000 2.358 30 V HA -0.216 3.904 4.120 0.000 0.000 0.246 30 V C 1.754 177.945 176.094 0.163 0.000 1.047 30 V CA 1.840 64.263 62.300 0.204 0.000 1.035 30 V CB -0.513 31.395 31.823 0.142 0.000 0.658 30 V HN 0.247 nan 8.190 nan 0.000 0.452 31 D N -0.831 119.656 120.400 0.145 0.000 2.144 31 D HA -0.206 4.434 4.640 0.000 0.000 0.199 31 D C 1.940 178.320 176.300 0.133 0.000 0.984 31 D CA 1.465 55.529 54.000 0.107 0.000 0.834 31 D CB -0.216 40.636 40.800 0.087 0.000 0.955 31 D HN 0.592 nan 8.370 nan 0.000 0.465 32 Y N 1.553 121.893 120.300 0.067 0.000 2.224 32 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 32 Y C 2.133 178.075 175.900 0.069 0.000 1.146 32 Y CA 0.984 59.127 58.100 0.072 0.000 1.182 32 Y CB -0.408 38.143 38.460 0.150 0.000 0.983 32 Y HN -0.100 nan 8.280 nan 0.000 0.524 33 I N -1.142 119.475 120.570 0.079 0.000 2.142 33 I HA -0.296 3.874 4.170 0.000 0.000 0.240 33 I C 2.243 178.307 176.117 -0.089 0.000 1.078 33 I CA 1.412 62.750 61.300 0.064 0.000 1.343 33 I CB -0.645 37.462 38.000 0.178 0.000 1.046 33 I HN 0.041 nan 8.210 nan 0.000 0.405 34 V N 1.144 121.037 119.914 -0.036 0.000 2.343 34 V HA -0.283 3.837 4.120 0.000 0.000 0.247 34 V C 2.723 178.733 176.094 -0.139 0.000 1.051 34 V CA 1.941 64.206 62.300 -0.058 0.000 1.036 34 V CB -1.097 30.721 31.823 -0.007 0.000 0.654 34 V HN 0.501 nan 8.190 nan 0.000 0.451 35 A N 0.199 122.928 122.820 -0.153 0.000 1.978 35 A HA -0.207 4.113 4.320 0.000 0.000 0.220 35 A C 1.948 179.334 177.584 -0.330 0.000 1.170 35 A CA 1.908 53.839 52.037 -0.176 0.000 0.636 35 A CB -0.519 18.419 19.000 -0.103 0.000 0.810 35 A HN 0.618 nan 8.150 nan 0.000 0.448 36 N N -0.928 117.404 118.700 -0.613 0.000 2.336 36 N HA 0.114 4.854 4.740 0.000 0.000 0.189 36 N C 1.008 175.990 175.510 -0.879 0.000 1.113 36 N CA 0.869 53.323 53.050 -0.994 0.000 0.858 36 N CB 0.347 37.554 38.487 -2.133 0.000 0.970 36 N HN 0.602 nan 8.380 nan 0.000 0.471 37 G N 0.773 109.282 108.800 -0.486 0.000 2.198 37 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 37 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 37 G C -0.206 174.644 174.900 -0.083 0.000 1.025 37 G CA -0.125 44.837 45.100 -0.229 0.000 0.769 37 G HN 0.219 nan 8.290 nan 0.000 0.507 38 W N -0.681 120.598 121.300 -0.035 0.000 2.213 38 W HA 0.659 5.319 4.660 0.000 0.000 0.356 38 W C 0.842 177.367 176.519 0.010 0.000 1.273 38 W CA -1.620 55.717 57.345 -0.013 0.000 1.391 38 W CB 0.287 29.706 29.460 -0.067 0.000 1.187 38 W HN 0.058 nan 8.180 nan 0.000 0.649 39 I N 4.720 125.468 120.570 0.297 0.000 2.301 39 I HA 0.118 4.288 4.170 0.000 0.000 0.292 39 I C -1.727 174.418 176.117 0.048 0.000 1.046 39 I CA -1.851 59.547 61.300 0.163 0.000 1.282 39 I CB 0.666 38.791 38.000 0.210 0.000 1.409 39 I HN -0.189 nan 8.210 nan 0.000 0.484 40 P HA 0.138 nan 4.420 nan 0.000 0.274 40 P C -0.791 176.467 177.300 -0.070 0.000 1.231 40 P CA -0.302 62.771 63.100 -0.046 0.000 0.790 40 P CB 1.862 33.562 31.700 0.000 0.000 0.951 41 C N 3.202 122.439 119.300 -0.104 0.000 3.171 41 C HA 0.576 5.036 4.460 0.000 0.000 0.336 41 C C -1.365 173.621 174.990 -0.008 0.000 1.198 41 C CA -0.524 58.484 59.018 -0.016 0.000 1.319 41 C CB 0.535 28.313 27.740 0.063 0.000 1.682 41 C HN 0.491 nan 8.230 nan 0.000 0.497 42 L N 3.804 125.103 121.223 0.127 0.000 2.334 42 L HA 0.708 5.048 4.340 0.000 0.000 0.276 42 L C -0.238 176.799 176.870 0.279 0.000 1.014 42 L CA -0.206 54.720 54.840 0.143 0.000 0.815 42 L CB 1.776 43.912 42.059 0.129 0.000 1.268 42 L HN 0.678 nan 8.230 nan 0.000 0.428 43 E N 2.346 122.708 120.200 0.270 0.000 2.340 43 E HA 0.618 4.968 4.350 0.000 0.000 0.273 43 E C -1.600 175.326 176.600 0.543 0.000 0.891 43 E CA -0.653 55.974 56.400 0.378 0.000 0.757 43 E CB 2.967 32.834 29.700 0.279 0.000 1.231 43 E HN 0.356 nan 8.360 nan 0.000 0.439 44 F N -0.457 119.636 119.950 0.237 0.000 2.643 44 F HA 0.919 5.446 4.527 0.000 0.000 0.314 44 F C -1.446 174.167 175.800 -0.313 0.000 1.096 44 F CA -1.154 56.844 58.000 -0.004 0.000 0.953 44 F CB 1.371 40.267 39.000 -0.174 0.000 1.345 44 F HN 0.508 nan 8.300 nan 0.000 0.468 45 A N 1.019 123.500 122.820 -0.565 0.000 2.566 45 A HA 0.570 4.890 4.320 0.000 0.000 0.297 45 A C -1.030 176.333 177.584 -0.369 0.000 1.059 45 A CA -0.690 50.901 52.037 -0.742 0.000 0.691 45 A CB 1.213 19.301 19.000 -1.519 0.000 1.282 45 A HN 1.064 nan 8.150 nan 0.000 0.401 46 E N 1.273 121.353 120.200 -0.200 0.000 2.392 46 E HA 0.350 4.700 4.350 0.000 0.000 0.256 46 E C 0.534 177.136 176.600 0.003 0.000 1.145 46 E CA 0.069 56.446 56.400 -0.039 0.000 0.929 46 E CB 0.564 30.268 29.700 0.008 0.000 0.998 46 E HN 0.374 nan 8.360 nan 0.000 0.442 47 S N 1.005 116.772 115.700 0.112 0.000 2.372 47 S HA -0.186 4.285 4.470 0.000 0.000 0.227 47 S C 1.026 175.721 174.600 0.158 0.000 1.044 47 S CA 1.708 60.049 58.200 0.235 0.000 1.050 47 S CB -0.374 62.955 63.200 0.215 0.000 0.901 47 S HN 0.562 nan 8.310 nan 0.000 0.447 48 D N 0.538 120.995 120.400 0.095 0.000 2.378 48 D HA 0.011 4.651 4.640 0.000 0.000 0.227 48 D C 0.925 177.251 176.300 0.044 0.000 1.012 48 D CA 0.664 54.713 54.000 0.083 0.000 0.905 48 D CB 0.095 40.934 40.800 0.065 0.000 0.895 48 D HN 0.288 nan 8.370 nan 0.000 0.532 49 K N -0.264 120.119 120.400 -0.028 0.000 2.506 49 K HA 0.323 4.643 4.320 0.000 0.000 0.204 49 K C 1.033 177.524 176.600 -0.182 0.000 1.045 49 K CA -0.140 56.099 56.287 -0.080 0.000 1.074 49 K CB 1.389 33.806 32.500 -0.138 0.000 0.842 49 K HN -0.054 nan 8.250 nan 0.000 0.514 50 A N 0.127 122.829 122.820 -0.195 0.000 1.878 50 A HA 0.085 4.405 4.320 0.000 0.000 0.213 50 A C 0.401 177.886 177.584 -0.165 0.000 1.192 50 A CA 0.885 52.708 52.037 -0.356 0.000 0.619 50 A CB -0.096 18.422 19.000 -0.803 0.000 0.837 50 A HN 0.169 nan 8.150 nan 0.000 0.446 51 Y N -0.604 119.715 120.300 0.031 0.000 2.419 51 Y HA 0.441 4.991 4.550 0.000 0.000 0.328 51 Y C 0.569 176.467 175.900 -0.003 0.000 1.162 51 Y CA -1.177 56.901 58.100 -0.037 0.000 1.174 51 Y CB 1.114 39.509 38.460 -0.108 0.000 1.228 51 Y HN 0.158 nan 8.280 nan 0.000 0.473 52 V N 0.547 120.527 119.914 0.109 0.000 2.788 52 V HA 0.430 4.550 4.120 0.000 0.000 0.307 52 V C -0.047 176.100 176.094 0.089 0.000 1.069 52 V CA -0.452 61.878 62.300 0.049 0.000 1.173 52 V CB -0.064 31.682 31.823 -0.128 0.000 0.925 52 V HN 0.806 nan 8.190 nan 0.000 0.492 53 S N 2.386 118.166 115.700 0.133 0.000 2.720 53 S HA 0.594 5.064 4.470 0.000 0.000 0.287 53 S C -0.082 174.632 174.600 0.190 0.000 1.168 53 S CA -0.809 57.473 58.200 0.137 0.000 0.832 53 S CB 1.907 65.173 63.200 0.111 0.000 1.166 53 S HN 0.731 nan 8.310 nan 0.000 0.493 54 N N 0.235 119.024 118.700 0.149 0.000 2.177 54 N HA 0.119 4.859 4.740 0.000 0.000 0.218 54 N C 0.412 175.952 175.510 0.050 0.000 1.182 54 N CA 0.229 53.364 53.050 0.143 0.000 0.882 54 N CB 0.278 38.834 38.487 0.116 0.000 1.052 54 N HN 0.677 nan 8.380 nan 0.000 0.519 55 E N 1.197 121.424 120.200 0.045 0.000 2.108 55 E HA -0.191 4.159 4.350 0.000 0.000 0.203 55 E C 1.499 178.038 176.600 -0.101 0.000 1.022 55 E CA 1.759 58.153 56.400 -0.011 0.000 0.823 55 E CB -0.545 29.166 29.700 0.019 0.000 0.744 55 E HN 0.076 nan 8.360 nan 0.000 0.456 56 S N 0.299 115.938 115.700 -0.101 0.000 2.442 56 S HA -0.074 4.396 4.470 0.000 0.000 0.236 56 S C 1.963 176.023 174.600 -0.900 0.000 1.007 56 S CA 0.725 58.734 58.200 -0.319 0.000 0.965 56 S CB -0.341 62.782 63.200 -0.128 0.000 0.773 56 S HN 0.480 nan 8.310 nan 0.000 0.504 57 A N 1.259 123.572 122.820 -0.846 0.000 2.131 57 A HA -0.015 4.305 4.320 0.000 0.000 0.220 57 A C 1.897 179.125 177.584 -0.594 0.000 1.158 57 A CA 0.763 52.172 52.037 -1.048 0.000 0.665 57 A CB -0.681 18.113 19.000 -0.343 0.000 0.795 57 A HN 0.572 nan 8.150 nan 0.000 0.460 58 I N -0.981 119.359 120.570 -0.384 0.000 2.567 58 I HA -0.208 3.962 4.170 0.000 0.000 0.257 58 I C 1.971 177.986 176.117 -0.171 0.000 1.184 58 I CA 1.093 62.274 61.300 -0.199 0.000 1.451 58 I CB -0.049 37.873 38.000 -0.129 0.000 1.089 58 I HN 0.299 nan 8.210 nan 0.000 0.441 59 R N -0.281 120.058 120.500 -0.268 0.000 2.317 59 R HA 0.122 4.462 4.340 0.000 0.000 0.208 59 R C -0.235 176.149 176.300 0.141 0.000 0.914 59 R CA -0.149 55.905 56.100 -0.078 0.000 1.060 59 R CB 0.143 30.411 30.300 -0.053 0.000 1.015 59 R HN 0.114 nan 8.270 nan 0.000 0.498 60 F N -0.175 119.715 119.950 -0.099 0.000 2.380 60 F HA 0.474 5.001 4.527 0.000 0.000 0.321 60 F C 1.470 177.227 175.800 -0.072 0.000 1.103 60 F CA -1.721 56.214 58.000 -0.108 0.000 1.067 60 F CB 0.106 39.014 39.000 -0.154 0.000 1.265 60 F HN -0.092 nan 8.300 nan 0.000 0.517 61 G N -0.361 108.519 108.800 0.134 0.000 2.773 61 G HA2 0.241 4.201 3.960 0.000 0.000 0.186 61 G HA3 0.241 4.201 3.960 0.000 0.000 0.186 61 G C -0.485 174.445 174.900 0.049 0.000 1.411 61 G CA -0.507 44.623 45.100 0.051 0.000 1.054 61 G HN 0.449 nan 8.290 nan 0.000 0.579 62 S N 0.616 116.322 115.700 0.009 0.000 3.811 62 S HA 0.245 4.715 4.470 0.000 0.000 0.205 62 S C 0.631 175.217 174.600 -0.023 0.000 1.445 62 S CA -0.120 58.084 58.200 0.006 0.000 1.097 62 S CB -0.232 62.968 63.200 -0.000 0.000 1.350 62 S HN 0.928 nan 8.310 nan 0.000 0.471 63 V N -1.186 118.698 119.914 -0.050 0.000 2.925 63 V HA 0.298 4.418 4.120 0.000 0.000 0.361 63 V C 1.112 177.127 176.094 -0.133 0.000 1.361 63 V CA -0.116 62.105 62.300 -0.132 0.000 1.184 63 V CB -0.226 31.444 31.823 -0.254 0.000 1.245 63 V HN 0.499 nan 8.190 nan 0.000 0.575 64 S N -1.240 114.475 115.700 0.025 0.000 2.562 64 S HA 0.050 4.520 4.470 0.000 0.000 0.221 64 S C 0.878 175.485 174.600 0.013 0.000 0.975 64 S CA 0.277 58.548 58.200 0.118 0.000 0.918 64 S CB -0.971 62.331 63.200 0.171 0.000 0.772 64 S HN 0.639 nan 8.310 nan 0.000 0.531 65 C N 2.552 121.838 119.300 -0.022 0.000 2.517 65 C HA 0.172 4.632 4.460 0.000 0.000 0.403 65 C C 1.470 176.414 174.990 -0.078 0.000 1.467 65 C CA -0.079 58.914 59.018 -0.041 0.000 1.542 65 C CB -2.007 25.720 27.740 -0.022 0.000 2.482 65 C HN 0.811 nan 8.230 nan 0.000 0.610 66 L N 2.235 123.367 121.223 -0.152 0.000 3.843 66 L HA -0.239 4.101 4.340 0.000 0.000 0.411 66 L C -0.269 176.420 176.870 -0.301 0.000 1.205 66 L CA 0.442 55.176 54.840 -0.177 0.000 0.945 66 L CB -1.531 40.520 42.059 -0.013 0.000 1.929 66 L HN 0.842 nan 8.230 nan 0.000 0.934 67 Y N 0.154 120.094 120.300 -0.599 0.000 2.341 67 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 67 Y C -0.505 175.008 175.900 -0.644 0.000 0.965 67 Y CA -0.752 57.128 58.100 -0.368 0.000 1.108 67 Y CB 1.036 39.464 38.460 -0.052 0.000 1.180 67 Y HN 0.033 nan 8.280 nan 0.000 0.458 68 Y N 3.218 123.176 120.300 -0.570 0.000 2.513 68 Y HA 0.309 4.859 4.550 0.000 0.000 0.340 68 Y C -0.590 175.051 175.900 -0.432 0.000 1.055 68 Y CA -1.475 56.460 58.100 -0.276 0.000 1.020 68 Y CB 1.464 39.846 38.460 -0.130 0.000 1.301 68 Y HN 0.532 nan 8.280 nan 0.000 0.453 69 D N 1.873 122.290 120.400 0.028 0.000 2.312 69 D HA 0.183 4.823 4.640 0.000 0.000 0.248 69 D C -0.068 176.282 176.300 0.084 0.000 1.086 69 D CA 0.182 54.214 54.000 0.054 0.000 0.948 69 D CB 0.831 41.722 40.800 0.151 0.000 1.162 69 D HN 0.693 nan 8.370 nan 0.000 0.446 70 N N 0.316 119.083 118.700 0.112 0.000 2.901 70 N HA -0.179 4.561 4.740 0.000 0.000 0.248 70 N C 0.886 176.513 175.510 0.195 0.000 1.044 70 N CA 0.519 53.674 53.050 0.174 0.000 0.847 70 N CB -0.792 37.791 38.487 0.160 0.000 1.127 70 N HN 0.466 nan 8.380 nan 0.000 0.562 71 R N -0.773 119.752 120.500 0.041 0.000 2.093 71 R HA 0.059 4.399 4.340 0.000 0.000 0.224 71 R C 0.089 176.335 176.300 -0.091 0.000 1.101 71 R CA 0.795 56.827 56.100 -0.114 0.000 0.979 71 R CB 0.008 30.155 30.300 -0.256 0.000 0.877 71 R HN 0.152 nan 8.270 nan 0.000 0.441 72 Y N -0.386 119.957 120.300 0.072 0.000 2.359 72 Y HA 0.002 4.552 4.550 0.000 0.000 0.330 72 Y C 0.254 176.332 175.900 0.297 0.000 1.143 72 Y CA -0.397 57.762 58.100 0.099 0.000 1.318 72 Y CB 0.399 38.896 38.460 0.062 0.000 1.234 72 Y HN -0.035 nan 8.280 nan 0.000 0.522 73 W N 0.292 121.648 121.300 0.093 0.000 3.075 73 W HA 0.494 5.154 4.660 0.000 0.000 0.334 73 W C -0.470 175.953 176.519 -0.160 0.000 1.288 73 W CA -1.326 55.980 57.345 -0.065 0.000 1.095 73 W CB 0.494 29.908 29.460 -0.076 0.000 1.564 73 W HN 0.149 nan 8.180 nan 0.000 0.629 74 T N 2.456 116.883 114.554 -0.213 0.000 2.845 74 T HA 0.324 4.674 4.350 0.000 0.000 0.288 74 T C 0.036 174.570 174.700 -0.277 0.000 0.980 74 T CA -0.527 61.303 62.100 -0.450 0.000 1.071 74 T CB 0.542 68.797 68.868 -1.022 0.000 0.941 74 T HN 0.227 nan 8.240 nan 0.000 0.487 75 M N 4.195 123.779 119.600 -0.028 0.000 2.200 75 M HA 0.211 4.691 4.480 0.000 0.000 0.355 75 M C -0.540 175.973 176.300 0.355 0.000 1.283 75 M CA -0.485 54.915 55.300 0.167 0.000 1.124 75 M CB 0.569 33.238 32.600 0.115 0.000 1.625 75 M HN 0.708 nan 8.290 nan 0.000 0.463 76 W N 8.648 130.127 121.300 0.298 0.000 2.342 76 W HA 0.218 4.878 4.660 0.000 0.000 0.310 76 W C -0.188 176.430 176.519 0.164 0.000 1.128 76 W CA -0.250 57.277 57.345 0.302 0.000 1.322 76 W CB 0.511 30.102 29.460 0.218 0.000 1.251 76 W HN 0.906 nan 8.180 nan 0.000 0.439 77 K N 1.886 122.036 120.400 -0.417 0.000 1.699 77 K HA -0.307 4.014 4.320 0.000 0.000 0.127 77 K C -0.320 176.228 176.600 -0.086 0.000 1.157 77 K CA 1.542 57.623 56.287 -0.342 0.000 0.341 77 K CB -1.361 30.858 32.500 -0.469 0.000 0.645 77 K HN 0.541 nan 8.250 nan 0.000 0.848 78 L N 0.710 121.909 121.223 -0.041 0.000 2.327 78 L HA 0.490 4.830 4.340 0.000 0.000 0.258 78 L C -2.479 174.364 176.870 -0.044 0.000 1.024 78 L CA -2.281 52.565 54.840 0.009 0.000 0.825 78 L CB 1.871 43.965 42.059 0.059 0.000 1.386 78 L HN 0.313 nan 8.230 nan 0.000 0.417 79 P HA 0.142 nan 4.420 nan 0.000 0.268 79 P C -0.619 176.342 177.300 -0.564 0.000 1.205 79 P CA 0.131 63.005 63.100 -0.376 0.000 0.771 79 P CB 0.355 31.675 31.700 -0.633 0.000 0.858 80 M N 3.022 122.444 119.600 -0.297 0.000 3.596 80 M HA 0.173 4.653 4.480 0.000 0.000 0.212 80 M C -0.437 175.792 176.300 -0.119 0.000 1.519 80 M CA -0.043 55.169 55.300 -0.146 0.000 1.670 80 M CB -0.976 31.610 32.600 -0.024 0.000 1.113 80 M HN 0.189 nan 8.290 nan 0.000 0.565 81 F N 0.917 120.922 119.950 0.091 0.000 2.572 81 F HA 0.259 4.787 4.527 0.000 0.000 0.370 81 F C 1.641 177.478 175.800 0.062 0.000 1.103 81 F CA 1.059 59.107 58.000 0.079 0.000 1.286 81 F CB -0.027 39.010 39.000 0.061 0.000 1.105 81 F HN 0.772 nan 8.300 nan 0.000 0.583 82 G N 0.932 109.877 108.800 0.243 0.000 2.184 82 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 82 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 82 G C 0.352 175.310 174.900 0.097 0.000 0.975 82 G CA -0.108 45.079 45.100 0.144 0.000 0.642 82 G HN 0.960 nan 8.290 nan 0.000 0.536 83 C N 1.201 120.555 119.300 0.091 0.000 2.651 83 C HA 0.645 5.105 4.460 0.000 0.000 0.410 83 C C 1.695 176.713 174.990 0.048 0.000 1.372 83 C CA 0.372 59.427 59.018 0.061 0.000 1.707 83 C CB -0.418 27.353 27.740 0.051 0.000 2.501 83 C HN 0.516 nan 8.230 nan 0.000 0.598 84 R N 2.080 122.602 120.500 0.037 0.000 2.535 84 R HA 0.195 4.535 4.340 0.000 0.000 0.323 84 R C -0.691 175.621 176.300 0.021 0.000 0.979 84 R CA -0.211 55.903 56.100 0.022 0.000 1.120 84 R CB 0.227 30.537 30.300 0.016 0.000 1.306 84 R HN 0.697 nan 8.270 nan 0.000 0.540 85 D N 1.514 121.931 120.400 0.028 0.000 2.441 85 D HA 0.147 4.788 4.640 0.000 0.000 0.231 85 D C -1.497 174.823 176.300 0.033 0.000 1.073 85 D CA -2.549 51.468 54.000 0.028 0.000 0.850 85 D CB 1.700 42.518 40.800 0.029 0.000 1.062 85 D HN -0.136 nan 8.370 nan 0.000 0.524 86 P HA -0.173 nan 4.420 nan 0.000 0.219 86 P C 1.473 178.797 177.300 0.039 0.000 1.146 86 P CA 0.774 63.899 63.100 0.041 0.000 0.808 86 P CB 0.252 31.978 31.700 0.043 0.000 0.779 87 M N -0.359 119.260 119.600 0.033 0.000 2.229 87 M HA -0.100 4.380 4.480 0.000 0.000 0.264 87 M C 2.380 178.699 176.300 0.032 0.000 1.063 87 M CA 1.380 56.698 55.300 0.029 0.000 1.114 87 M CB -1.641 30.973 32.600 0.025 0.000 1.387 87 M HN 0.085 nan 8.290 nan 0.000 0.420 88 Q N 0.047 119.869 119.800 0.037 0.000 2.084 88 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 88 Q C 2.016 178.045 176.000 0.049 0.000 0.978 88 Q CA 1.439 57.268 55.803 0.044 0.000 0.844 88 Q CB 0.210 28.976 28.738 0.046 0.000 0.898 88 Q HN 0.328 nan 8.270 nan 0.000 0.426 89 V N 0.976 120.916 119.914 0.045 0.000 2.270 89 V HA -0.287 3.833 4.120 0.000 0.000 0.245 89 V C 2.322 178.433 176.094 0.029 0.000 1.043 89 V CA 1.550 63.875 62.300 0.041 0.000 1.014 89 V CB -0.587 31.261 31.823 0.041 0.000 0.645 89 V HN 0.398 nan 8.190 nan 0.000 0.447 90 L N -0.496 120.744 121.223 0.029 0.000 2.079 90 L HA -0.213 4.127 4.340 0.000 0.000 0.210 90 L C 2.813 179.685 176.870 0.004 0.000 1.081 90 L CA 1.707 56.557 54.840 0.017 0.000 0.752 90 L CB -0.633 41.440 42.059 0.023 0.000 0.896 90 L HN 0.267 nan 8.230 nan 0.000 0.433 91 R N -0.439 120.071 120.500 0.017 0.000 2.092 91 R HA -0.116 4.224 4.340 0.000 0.000 0.231 91 R C 2.143 178.455 176.300 0.019 0.000 1.119 91 R CA 0.814 56.924 56.100 0.018 0.000 0.970 91 R CB -0.140 30.180 30.300 0.034 0.000 0.864 91 R HN 0.327 nan 8.270 nan 0.000 0.440 92 E N 0.775 120.999 120.200 0.041 0.000 2.208 92 E HA -0.094 4.256 4.350 0.000 0.000 0.193 92 E C 1.990 178.519 176.600 -0.118 0.000 0.988 92 E CA 0.776 57.217 56.400 0.068 0.000 0.828 92 E CB -0.035 29.764 29.700 0.165 0.000 0.763 92 E HN 0.388 nan 8.360 nan 0.000 0.478 93 I N 0.324 120.828 120.570 -0.109 0.000 2.252 93 I HA -0.226 3.944 4.170 0.000 0.000 0.245 93 I C 2.300 178.293 176.117 -0.206 0.000 1.102 93 I CA 0.663 61.858 61.300 -0.175 0.000 1.385 93 I CB -0.235 37.707 38.000 -0.096 0.000 1.064 93 I HN -0.061 nan 8.210 nan 0.000 0.414 94 V N 1.135 120.970 119.914 -0.132 0.000 2.295 94 V HA -0.289 3.831 4.120 0.000 0.000 0.246 94 V C 2.753 178.746 176.094 -0.167 0.000 1.049 94 V CA 2.016 64.243 62.300 -0.121 0.000 1.024 94 V CB -1.032 30.753 31.823 -0.063 0.000 0.648 94 V HN 0.486 nan 8.190 nan 0.000 0.447 95 A N -0.972 121.758 122.820 -0.149 0.000 1.877 95 A HA -0.299 4.021 4.320 0.000 0.000 0.216 95 A C 2.443 179.748 177.584 -0.466 0.000 1.186 95 A CA 2.207 54.170 52.037 -0.122 0.000 0.620 95 A CB -1.210 17.866 19.000 0.126 0.000 0.822 95 A HN 0.619 nan 8.150 nan 0.000 0.443 96 C N -0.135 118.574 119.300 -0.985 0.000 2.462 96 C HA -0.104 4.356 4.460 0.000 0.000 0.278 96 C C 3.221 177.764 174.990 -0.745 0.000 1.253 96 C CA 2.346 60.370 59.018 -1.658 0.000 1.713 96 C CB -1.450 25.280 27.740 -1.682 0.000 2.049 96 C HN 0.744 nan 8.230 nan 0.000 0.477 97 T N -1.006 113.269 114.554 -0.465 0.000 2.881 97 T HA -0.222 4.128 4.350 0.000 0.000 0.270 97 T C 1.878 176.445 174.700 -0.221 0.000 1.068 97 T CA 1.873 63.810 62.100 -0.272 0.000 1.131 97 T CB -0.538 68.210 68.868 -0.200 0.000 0.871 97 T HN 0.753 nan 8.240 nan 0.000 0.479 98 K N 1.291 121.551 120.400 -0.234 0.000 2.103 98 K HA 0.194 4.514 4.320 0.000 0.000 0.204 98 K C 2.548 179.024 176.600 -0.207 0.000 1.052 98 K CA 0.899 57.081 56.287 -0.175 0.000 0.945 98 K CB -0.456 31.966 32.500 -0.130 0.000 0.722 98 K HN 0.398 nan 8.250 nan 0.000 0.443 99 A N 0.200 122.856 122.820 -0.273 0.000 1.968 99 A HA 0.034 4.354 4.320 0.000 0.000 0.217 99 A C 0.440 177.584 177.584 -0.733 0.000 1.169 99 A CA 0.715 52.512 52.037 -0.400 0.000 0.638 99 A CB -0.021 18.853 19.000 -0.210 0.000 0.812 99 A HN 0.276 nan 8.150 nan 0.000 0.446 100 F N -0.338 119.453 119.950 -0.264 0.000 2.622 100 F HA 0.305 4.832 4.527 0.000 0.000 0.338 100 F C -1.695 173.989 175.800 -0.193 0.000 1.334 100 F CA -1.799 56.069 58.000 -0.220 0.000 1.179 100 F CB 1.509 40.313 39.000 -0.326 0.000 1.471 100 F HN 0.076 nan 8.300 nan 0.000 0.576 101 P HA -0.159 nan 4.420 nan 0.000 0.222 101 P C 0.596 177.856 177.300 -0.068 0.000 1.147 101 P CA 1.383 64.435 63.100 -0.079 0.000 0.790 101 P CB 0.469 32.118 31.700 -0.086 0.000 0.780 102 D N -0.710 119.671 120.400 -0.031 0.000 2.559 102 D HA 0.387 5.027 4.640 0.000 0.000 0.234 102 D C -0.170 176.093 176.300 -0.062 0.000 1.226 102 D CA -0.441 53.529 54.000 -0.050 0.000 0.830 102 D CB -0.044 40.746 40.800 -0.017 0.000 1.028 102 D HN 0.027 nan 8.370 nan 0.000 0.492 103 A N -0.306 122.480 122.820 -0.056 0.000 2.350 103 A HA 0.600 4.920 4.320 0.000 0.000 0.318 103 A C -1.096 176.374 177.584 -0.190 0.000 1.132 103 A CA -0.616 51.383 52.037 -0.063 0.000 0.811 103 A CB 0.662 19.715 19.000 0.088 0.000 1.313 103 A HN 0.168 nan 8.150 nan 0.000 0.454 104 Y N -0.116 120.045 120.300 -0.231 0.000 2.309 104 Y HA 0.457 5.007 4.550 0.000 0.000 0.327 104 Y C 0.217 176.039 175.900 -0.130 0.000 1.172 104 Y CA 0.445 58.374 58.100 -0.284 0.000 1.280 104 Y CB 1.390 39.550 38.460 -0.500 0.000 1.234 104 Y HN 0.337 nan 8.280 nan 0.000 0.512 105 V N 4.344 124.340 119.914 0.138 0.000 2.686 105 V HA 0.558 4.678 4.120 0.000 0.000 0.306 105 V C -0.850 175.337 176.094 0.155 0.000 1.065 105 V CA -1.170 61.238 62.300 0.180 0.000 0.894 105 V CB 1.985 33.806 31.823 -0.004 0.000 1.004 105 V HN 0.784 nan 8.190 nan 0.000 0.424 106 R N 3.701 124.305 120.500 0.173 0.000 2.686 106 R HA 0.857 5.197 4.340 0.000 0.000 0.286 106 R C -1.682 174.519 176.300 -0.166 0.000 0.969 106 R CA -0.879 55.188 56.100 -0.054 0.000 0.898 106 R CB 2.347 32.561 30.300 -0.143 0.000 1.183 106 R HN 0.535 nan 8.270 nan 0.000 0.456 107 L N 3.381 124.371 121.223 -0.389 0.000 2.289 107 L HA 0.553 4.893 4.340 0.000 0.000 0.285 107 L C -0.576 176.022 176.870 -0.453 0.000 1.049 107 L CA -0.375 54.212 54.840 -0.423 0.000 0.804 107 L CB 1.722 43.432 42.059 -0.581 0.000 1.195 107 L HN 0.682 nan 8.230 nan 0.000 0.428 108 V N 1.940 121.645 119.914 -0.348 0.000 3.158 108 V HA 1.076 5.196 4.120 0.000 0.000 0.311 108 V C -0.653 175.172 176.094 -0.448 0.000 1.181 108 V CA -0.292 61.761 62.300 -0.413 0.000 1.054 108 V CB 1.322 32.846 31.823 -0.499 0.000 1.085 108 V HN 1.191 nan 8.190 nan 0.000 0.446 109 A N 0.839 123.332 122.820 -0.545 0.000 2.520 109 A HA 0.909 5.229 4.320 0.000 0.000 0.298 109 A C -1.554 175.675 177.584 -0.592 0.000 1.051 109 A CA -0.395 51.379 52.037 -0.439 0.000 0.690 109 A CB 1.442 20.374 19.000 -0.113 0.000 1.281 109 A HN 0.835 nan 8.150 nan 0.000 0.402 110 F N 0.993 120.905 119.950 -0.065 0.000 2.492 110 F HA 0.528 5.055 4.527 0.000 0.000 0.327 110 F C 0.222 175.987 175.800 -0.058 0.000 1.079 110 F CA -0.643 57.308 58.000 -0.081 0.000 0.967 110 F CB 1.891 40.889 39.000 -0.003 0.000 1.169 110 F HN 0.539 nan 8.300 nan 0.000 0.472 111 D N 1.978 122.434 120.400 0.094 0.000 2.414 111 D HA 0.089 4.729 4.640 0.000 0.000 0.232 111 D C 0.404 176.792 176.300 0.147 0.000 1.070 111 D CA -0.289 53.769 54.000 0.095 0.000 0.839 111 D CB 0.812 41.562 40.800 -0.084 0.000 1.079 111 D HN 0.634 nan 8.370 nan 0.000 0.521 112 N N 3.279 122.089 118.700 0.184 0.000 2.467 112 N HA -0.126 4.614 4.740 0.000 0.000 0.184 112 N C 0.737 176.300 175.510 0.089 0.000 1.106 112 N CA 0.531 53.657 53.050 0.127 0.000 0.892 112 N CB 0.271 38.839 38.487 0.136 0.000 0.969 112 N HN 0.389 nan 8.380 nan 0.000 0.454 113 Q N 0.849 120.711 119.800 0.103 0.000 2.123 113 Q HA 0.119 4.459 4.340 0.000 0.000 0.196 113 Q C 1.427 177.462 176.000 0.058 0.000 0.958 113 Q CA 0.849 56.698 55.803 0.078 0.000 0.841 113 Q CB 0.017 28.812 28.738 0.094 0.000 0.915 113 Q HN 0.461 nan 8.270 nan 0.000 0.455 114 K N 0.710 121.146 120.400 0.060 0.000 2.361 114 K HA -0.008 4.312 4.320 0.000 0.000 0.196 114 K C 0.055 176.670 176.600 0.025 0.000 1.039 114 K CA -0.037 56.271 56.287 0.035 0.000 1.001 114 K CB 0.327 32.840 32.500 0.023 0.000 0.795 114 K HN 0.138 nan 8.250 nan 0.000 0.495 115 Q N 0.887 120.708 119.800 0.036 0.000 2.448 115 Q HA -0.190 4.150 4.340 0.000 0.000 0.356 115 Q C -1.718 174.295 176.000 0.022 0.000 1.430 115 Q CA 0.231 56.049 55.803 0.026 0.000 1.011 115 Q CB -0.924 27.819 28.738 0.008 0.000 1.203 115 Q HN 0.104 nan 8.270 nan 0.000 0.351 116 V N 1.281 121.224 119.914 0.048 0.000 3.236 116 V HA 0.281 4.401 4.120 0.000 0.000 0.287 116 V C -1.243 174.917 176.094 0.110 0.000 1.491 116 V CA -0.456 61.878 62.300 0.057 0.000 1.037 116 V CB 2.176 33.998 31.823 -0.001 0.000 1.160 116 V HN 0.525 nan 8.190 nan 0.000 0.453 117 Q N 2.280 122.169 119.800 0.147 0.000 2.313 117 Q HA 0.269 4.609 4.340 0.000 0.000 0.266 117 Q C 0.409 176.297 176.000 -0.187 0.000 0.989 117 Q CA 0.224 56.036 55.803 0.016 0.000 0.890 117 Q CB 1.052 29.766 28.738 -0.040 0.000 1.200 117 Q HN 0.749 nan 8.270 nan 0.000 0.396 118 I N 1.082 121.427 120.570 -0.375 0.000 4.057 118 I HA 0.253 4.423 4.170 0.000 0.000 0.334 118 I C -0.335 175.534 176.117 -0.412 0.000 1.308 118 I CA -0.124 60.869 61.300 -0.513 0.000 1.125 118 I CB 0.111 37.475 38.000 -1.059 0.000 1.034 118 I HN 0.595 nan 8.210 nan 0.000 0.401 119 M N -0.544 118.873 119.600 -0.305 0.000 2.895 119 M HA 0.904 5.384 4.480 0.000 0.000 0.271 119 M C -0.607 175.612 176.300 -0.135 0.000 1.174 119 M CA -0.523 54.700 55.300 -0.128 0.000 0.816 119 M CB 1.266 33.905 32.600 0.066 0.000 1.647 119 M HN 0.149 nan 8.290 nan 0.000 0.506 120 G N 0.734 109.521 108.800 -0.021 0.000 2.402 120 G HA2 0.607 4.567 3.960 0.000 0.000 0.301 120 G HA3 0.607 4.567 3.960 0.000 0.000 0.301 120 G C -2.029 172.922 174.900 0.085 0.000 1.615 120 G CA -0.415 44.623 45.100 -0.102 0.000 0.889 120 G HN 2.010 nan 8.290 nan 0.000 0.647 121 F N -0.599 119.334 119.950 -0.029 0.000 2.719 121 F HA 0.774 5.301 4.527 0.000 0.000 0.309 121 F C -1.256 174.559 175.800 0.024 0.000 1.138 121 F CA -1.577 56.446 58.000 0.039 0.000 0.943 121 F CB 1.131 40.267 39.000 0.227 0.000 1.304 121 F HN 0.609 nan 8.300 nan 0.000 0.445 122 L N 2.320 123.665 121.223 0.203 0.000 2.426 122 L HA 0.558 4.898 4.340 0.000 0.000 0.271 122 L C 0.609 177.546 176.870 0.111 0.000 1.169 122 L CA 0.145 55.012 54.840 0.045 0.000 0.836 122 L CB 1.640 43.657 42.059 -0.071 0.000 1.112 122 L HN 0.822 nan 8.230 nan 0.000 0.465 123 V N 0.669 120.584 119.914 0.002 0.000 3.502 123 V HA 0.418 4.538 4.120 0.000 0.000 0.288 123 V C 0.002 176.061 176.094 -0.058 0.000 1.461 123 V CA -0.043 62.266 62.300 0.015 0.000 1.029 123 V CB -0.307 31.502 31.823 -0.024 0.000 0.843 123 V HN 0.847 nan 8.190 nan 0.000 0.438 124 Q N 0.774 120.510 119.800 -0.106 0.000 2.403 124 Q HA 0.537 4.877 4.340 0.000 0.000 0.267 124 Q C -1.618 174.211 176.000 -0.285 0.000 0.991 124 Q CA -0.595 55.102 55.803 -0.175 0.000 0.906 124 Q CB 2.598 31.243 28.738 -0.154 0.000 1.422 124 Q HN 0.576 nan 8.270 nan 0.000 0.400 125 R N 2.559 122.816 120.500 -0.405 0.000 2.832 125 R HA 0.618 4.958 4.340 0.000 0.000 0.271 125 R C -2.532 173.418 176.300 -0.583 0.000 0.996 125 R CA -1.997 53.681 56.100 -0.704 0.000 0.977 125 R CB 1.417 31.341 30.300 -0.627 0.000 1.168 125 R HN 0.384 nan 8.270 nan 0.000 0.482 126 P HA 0.012 nan 4.420 nan 0.000 0.269 126 P C 0.023 177.217 177.300 -0.176 0.000 1.215 126 P CA -0.211 62.671 63.100 -0.362 0.000 0.780 126 P CB 0.655 32.163 31.700 -0.319 0.000 0.898 127 K N 0.872 121.216 120.400 -0.093 0.000 2.283 127 K HA -0.072 4.248 4.320 0.000 0.000 0.202 127 K C 1.577 178.193 176.600 0.026 0.000 1.048 127 K CA 1.585 57.859 56.287 -0.022 0.000 0.948 127 K CB -0.547 31.942 32.500 -0.019 0.000 0.742 127 K HN 0.548 nan 8.250 nan 0.000 0.458 128 S N 0.274 115.983 115.700 0.014 0.000 2.527 128 S HA 0.143 4.613 4.470 0.000 0.000 0.222 128 S C 0.978 175.641 174.600 0.104 0.000 0.985 128 S CA -0.124 58.106 58.200 0.051 0.000 0.921 128 S CB -0.064 63.161 63.200 0.040 0.000 0.772 128 S HN 0.198 nan 8.310 nan 0.000 0.529 129 A N 1.941 124.842 122.820 0.136 0.000 2.511 129 A HA 0.526 4.846 4.320 0.000 0.000 0.242 129 A C 0.921 178.712 177.584 0.346 0.000 1.069 129 A CA -0.381 51.825 52.037 0.281 0.000 0.763 129 A CB 0.192 19.377 19.000 0.309 0.000 1.001 129 A HN 0.370 nan 8.150 nan 0.000 0.498 130 R N 1.284 121.944 120.500 0.268 0.000 2.544 130 R HA 0.062 4.402 4.340 0.000 0.000 0.426 130 R C -0.755 175.572 176.300 0.045 0.000 0.943 130 R CA 0.248 56.393 56.100 0.076 0.000 1.162 130 R CB 0.429 30.747 30.300 0.029 0.000 1.588 130 R HN 0.882 nan 8.270 nan 0.000 0.563 131 D N -0.172 120.372 120.400 0.240 0.000 2.388 131 D HA 0.011 4.651 4.640 0.000 0.000 0.221 131 D C 0.442 176.903 176.300 0.269 0.000 1.133 131 D CA -0.313 53.805 54.000 0.197 0.000 0.831 131 D CB 0.046 40.981 40.800 0.225 0.000 0.962 131 D HN 0.186 nan 8.370 nan 0.000 0.502 132 W N -0.345 121.007 121.300 0.088 0.000 2.975 132 W HA 0.670 5.330 4.660 0.000 0.000 0.342 132 W C -0.944 175.582 176.519 0.012 0.000 1.168 132 W CA -0.949 56.441 57.345 0.075 0.000 1.141 132 W CB 0.501 30.054 29.460 0.156 0.000 1.445 132 W HN -0.358 nan 8.180 nan 0.000 0.560 133 Q N 2.066 121.894 119.800 0.047 0.000 2.375 133 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 133 Q C -2.245 173.788 176.000 0.055 0.000 1.074 133 Q CA -1.920 53.788 55.803 -0.160 0.000 0.808 133 Q CB 2.765 31.395 28.738 -0.181 0.000 1.327 133 Q HN 0.187 nan 8.270 nan 0.000 0.441 134 P HA 0.093 nan 4.420 nan 0.000 0.274 134 P C 0.096 177.426 177.300 0.050 0.000 1.237 134 P CA 0.038 63.215 63.100 0.128 0.000 0.793 134 P CB 0.741 32.473 31.700 0.053 0.000 0.977 135 A N 2.715 125.584 122.820 0.081 0.000 1.958 135 A HA -0.255 4.065 4.320 0.000 0.000 0.221 135 A C 1.772 179.364 177.584 0.014 0.000 1.178 135 A CA 2.225 54.295 52.037 0.055 0.000 0.642 135 A CB -1.393 17.656 19.000 0.081 0.000 0.816 135 A HN 0.779 nan 8.150 nan 0.000 0.453 136 N N -0.821 117.880 118.700 0.002 0.000 2.467 136 N HA -0.053 4.687 4.740 0.000 0.000 0.184 136 N C 0.692 176.167 175.510 -0.059 0.000 1.106 136 N CA 0.853 53.894 53.050 -0.016 0.000 0.892 136 N CB -0.124 38.358 38.487 -0.007 0.000 0.969 136 N HN 0.536 nan 8.380 nan 0.000 0.454 137 K N 0.243 120.584 120.400 -0.099 0.000 2.455 137 K HA 0.275 4.595 4.320 0.000 0.000 0.206 137 K C 0.967 177.425 176.600 -0.236 0.000 1.027 137 K CA -0.258 55.942 56.287 -0.145 0.000 1.113 137 K CB 0.723 33.134 32.500 -0.149 0.000 0.850 137 K HN 0.085 nan 8.250 nan 0.000 0.503 138 R N 0.379 120.692 120.500 -0.311 0.000 2.200 138 R HA 0.087 4.427 4.340 0.000 0.000 0.208 138 R C 0.205 176.069 176.300 -0.726 0.000 1.033 138 R CA 0.518 56.225 56.100 -0.655 0.000 1.000 138 R CB 0.384 30.174 30.300 -0.849 0.000 0.906 138 R HN -0.067 nan 8.270 nan 0.000 0.462 139 S N 0.024 115.529 115.700 -0.325 0.000 2.536 139 S HA 0.531 5.001 4.470 0.000 0.000 0.298 139 S C -0.405 174.147 174.600 -0.080 0.000 1.083 139 S CA -0.931 57.195 58.200 -0.123 0.000 0.995 139 S CB 2.385 65.622 63.200 0.062 0.000 1.058 139 S HN 0.068 nan 8.310 nan 0.000 0.488 140 V N 0.000 119.890 119.914 -0.040 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 140 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556