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_L 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 0.079 0.000 0.988 2 M CB 0.000 32.655 32.600 0.092 0.000 1.302 3 V N 1.570 121.544 119.914 0.100 0.000 2.417 3 V HA 0.369 4.489 4.120 0.000 0.000 0.291 3 V C -0.509 175.683 176.094 0.164 0.000 1.024 3 V CA -0.527 61.847 62.300 0.125 0.000 0.861 3 V CB 2.025 33.892 31.823 0.072 0.000 0.985 3 V HN 0.856 nan 8.190 nan 0.000 0.436 4 W N 4.390 125.704 121.300 0.023 0.000 2.446 4 W HA 0.139 4.799 4.660 0.000 0.000 0.316 4 W C 0.518 177.049 176.519 0.021 0.000 1.376 4 W CA 0.113 57.476 57.345 0.030 0.000 1.300 4 W CB 1.155 30.643 29.460 0.047 0.000 1.351 4 W HN 0.604 nan 8.180 nan 0.000 0.530 5 T N 8.124 122.491 114.554 -0.312 0.000 2.870 5 T HA 0.097 4.447 4.350 0.000 0.000 0.300 5 T C -1.044 173.592 174.700 -0.107 0.000 0.989 5 T CA -1.179 60.811 62.100 -0.183 0.000 1.139 5 T CB 1.219 69.958 68.868 -0.216 0.000 0.920 5 T HN 0.378 nan 8.240 nan 0.000 0.537 6 P HA 0.158 nan 4.420 nan 0.000 0.255 6 P C -0.189 177.103 177.300 -0.014 0.000 1.248 6 P CA 0.045 63.162 63.100 0.028 0.000 0.807 6 P CB 0.237 31.965 31.700 0.046 0.000 1.150 7 V N 1.311 121.196 119.914 -0.048 0.000 2.394 7 V HA 0.209 4.329 4.120 0.000 0.000 0.282 7 V C 0.471 176.522 176.094 -0.071 0.000 1.031 7 V CA -0.583 61.686 62.300 -0.052 0.000 0.881 7 V CB -0.235 31.557 31.823 -0.052 0.000 0.982 7 V HN 0.160 nan 8.190 nan 0.000 0.451 8 N N 3.718 122.385 118.700 -0.055 0.000 2.714 8 N HA -0.237 4.503 4.740 0.000 0.000 0.252 8 N C 0.365 175.844 175.510 -0.051 0.000 1.014 8 N CA 0.898 53.917 53.050 -0.051 0.000 0.735 8 N CB -0.800 37.643 38.487 -0.073 0.000 0.924 8 N HN 0.872 nan 8.380 nan 0.000 0.540 9 N N 0.113 118.791 118.700 -0.036 0.000 2.497 9 N HA 0.032 4.772 4.740 0.000 0.000 0.284 9 N C -0.791 174.742 175.510 0.039 0.000 1.459 9 N CA -0.429 52.601 53.050 -0.034 0.000 0.899 9 N CB 0.327 38.741 38.487 -0.121 0.000 1.316 9 N HN 0.099 nan 8.380 nan 0.000 0.500 10 K N 0.972 121.411 120.400 0.064 0.000 2.382 10 K HA 0.127 4.447 4.320 0.000 0.000 0.275 10 K C 0.320 177.041 176.600 0.202 0.000 1.009 10 K CA 0.254 56.575 56.287 0.056 0.000 0.970 10 K CB 0.982 33.401 32.500 -0.135 0.000 0.934 10 K HN 0.241 nan 8.250 nan 0.000 0.479 11 M N 1.194 120.908 119.600 0.190 0.000 2.872 11 M HA 0.386 4.866 4.480 0.000 0.000 0.290 11 M C -0.070 176.362 176.300 0.219 0.000 1.180 11 M CA -0.534 54.886 55.300 0.201 0.000 0.839 11 M CB 0.480 33.160 32.600 0.133 0.000 1.667 11 M HN 0.511 nan 8.290 nan 0.000 0.512 12 F N 0.475 120.513 119.950 0.146 0.000 2.538 12 F HA 0.190 4.717 4.527 0.000 0.000 0.390 12 F C 0.289 176.106 175.800 0.028 0.000 1.448 12 F CA -0.040 57.999 58.000 0.065 0.000 1.115 12 F CB 0.483 39.517 39.000 0.057 0.000 1.268 12 F HN 0.542 nan 8.300 nan 0.000 0.515 13 E N -0.882 119.395 120.200 0.129 0.000 3.365 13 E HA -0.252 4.098 4.350 0.000 0.000 0.286 13 E C 0.015 176.669 176.600 0.089 0.000 1.466 13 E CA 1.238 57.675 56.400 0.063 0.000 1.995 13 E CB -1.045 28.623 29.700 -0.052 0.000 1.981 13 E HN 0.178 nan 8.360 nan 0.000 0.495 14 T N 1.001 115.524 114.554 -0.052 0.000 2.871 14 T HA 0.221 4.571 4.350 0.000 0.000 0.296 14 T C 0.914 175.525 174.700 -0.148 0.000 0.998 14 T CA 1.262 63.216 62.100 -0.243 0.000 1.162 14 T CB -0.560 68.004 68.868 -0.506 0.000 0.947 14 T HN 0.445 nan 8.240 nan 0.000 0.536 15 F N 0.459 120.485 119.950 0.128 0.000 2.544 15 F HA -0.301 4.226 4.527 0.000 0.000 0.389 15 F C 1.913 177.801 175.800 0.146 0.000 0.588 15 F CA 0.245 58.300 58.000 0.091 0.000 1.461 15 F CB -2.060 36.921 39.000 -0.031 0.000 1.995 15 F HN 0.559 nan 8.300 nan 0.000 0.282 16 S N -0.996 114.923 115.700 0.364 0.000 2.507 16 S HA -0.105 4.365 4.470 0.000 0.000 0.235 16 S C 0.928 175.628 174.600 0.166 0.000 0.988 16 S CA 0.970 59.329 58.200 0.265 0.000 0.944 16 S CB -0.235 63.115 63.200 0.250 0.000 0.762 16 S HN 0.496 nan 8.310 nan 0.000 0.526 17 Y N 1.008 121.431 120.300 0.205 0.000 2.466 17 Y HA 0.388 4.938 4.550 0.000 0.000 0.272 17 Y C 0.701 176.703 175.900 0.170 0.000 1.169 17 Y CA -0.267 57.956 58.100 0.205 0.000 1.285 17 Y CB -0.109 38.452 38.460 0.168 0.000 1.078 17 Y HN 0.137 nan 8.280 nan 0.000 0.523 18 L N 0.573 121.950 121.223 0.256 0.000 2.400 18 L HA 0.399 4.739 4.340 0.000 0.000 0.264 18 L C -1.972 174.953 176.870 0.092 0.000 1.061 18 L CA -2.317 52.609 54.840 0.144 0.000 0.799 18 L CB 0.344 42.449 42.059 0.077 0.000 1.240 18 L HN -0.145 nan 8.230 nan 0.000 0.461 19 P HA 0.120 nan 4.420 nan 0.000 0.268 19 P C -2.498 174.810 177.300 0.013 0.000 1.208 19 P CA -0.854 62.264 63.100 0.030 0.000 0.777 19 P CB -0.528 31.177 31.700 0.007 0.000 0.875 20 P HA 0.025 nan 4.420 nan 0.000 0.264 20 P C -0.207 177.077 177.300 -0.028 0.000 1.183 20 P CA 0.346 63.453 63.100 0.013 0.000 0.763 20 P CB 0.218 31.932 31.700 0.024 0.000 0.807 21 L N 2.757 123.950 121.223 -0.050 0.000 2.462 21 L HA 0.076 4.416 4.340 0.000 0.000 0.272 21 L C 1.450 178.285 176.870 -0.058 0.000 1.166 21 L CA -0.041 54.736 54.840 -0.105 0.000 0.880 21 L CB -0.140 41.816 42.059 -0.172 0.000 1.142 21 L HN 0.505 nan 8.230 nan 0.000 0.473 22 T N -1.565 112.950 114.554 -0.065 0.000 2.766 22 T HA 0.034 4.384 4.350 0.000 0.000 0.295 22 T C 0.874 175.556 174.700 -0.030 0.000 1.024 22 T CA -0.777 61.299 62.100 -0.040 0.000 1.018 22 T CB 1.017 69.859 68.868 -0.042 0.000 1.002 22 T HN 0.494 nan 8.240 nan 0.000 0.532 23 D N -0.138 120.253 120.400 -0.015 0.000 2.149 23 D HA -0.109 4.531 4.640 0.000 0.000 0.198 23 D C 1.856 178.153 176.300 -0.005 0.000 0.990 23 D CA 1.387 55.385 54.000 -0.002 0.000 0.839 23 D CB -0.257 40.543 40.800 -0.001 0.000 0.948 23 D HN 0.883 nan 8.370 nan 0.000 0.460 24 E N 0.483 120.672 120.200 -0.018 0.000 2.077 24 E HA -0.202 4.148 4.350 0.000 0.000 0.193 24 E C 1.904 178.480 176.600 -0.039 0.000 0.989 24 E CA 0.885 57.271 56.400 -0.022 0.000 0.800 24 E CB 0.106 29.790 29.700 -0.028 0.000 0.746 24 E HN 0.295 nan 8.360 nan 0.000 0.452 25 Q N 0.099 119.858 119.800 -0.069 0.000 2.119 25 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 25 Q C 2.325 178.251 176.000 -0.124 0.000 0.972 25 Q CA 1.356 57.083 55.803 -0.127 0.000 0.847 25 Q CB -0.001 28.627 28.738 -0.182 0.000 0.903 25 Q HN 0.407 nan 8.270 nan 0.000 0.433 26 I N 0.477 121.013 120.570 -0.058 0.000 2.179 26 I HA -0.273 3.897 4.170 0.000 0.000 0.242 26 I C 2.399 178.576 176.117 0.100 0.000 1.088 26 I CA 0.964 62.296 61.300 0.054 0.000 1.357 26 I CB -0.420 37.661 38.000 0.135 0.000 1.051 26 I HN 0.157 nan 8.210 nan 0.000 0.409 27 A N 0.782 123.636 122.820 0.056 0.000 1.940 27 A HA -0.173 4.147 4.320 0.000 0.000 0.219 27 A C 2.528 180.151 177.584 0.064 0.000 1.176 27 A CA 1.892 53.966 52.037 0.061 0.000 0.631 27 A CB -0.753 18.268 19.000 0.035 0.000 0.814 27 A HN 0.450 nan 8.150 nan 0.000 0.446 28 A N -1.153 121.686 122.820 0.031 0.000 1.898 28 A HA -0.149 4.171 4.320 0.000 0.000 0.216 28 A C 2.109 179.744 177.584 0.085 0.000 1.181 28 A CA 1.547 53.602 52.037 0.030 0.000 0.620 28 A CB -0.416 18.565 19.000 -0.032 0.000 0.819 28 A HN 0.487 nan 8.150 nan 0.000 0.442 29 Q N -0.176 119.676 119.800 0.087 0.000 2.124 29 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 29 Q C 2.312 178.502 176.000 0.317 0.000 0.977 29 Q CA 1.578 57.513 55.803 0.220 0.000 0.850 29 Q CB -0.833 28.047 28.738 0.236 0.000 0.901 29 Q HN 0.490 nan 8.270 nan 0.000 0.429 30 V N 1.869 121.931 119.914 0.246 0.000 2.343 30 V HA -0.226 3.894 4.120 0.000 0.000 0.247 30 V C 1.756 177.947 176.094 0.161 0.000 1.051 30 V CA 1.876 64.295 62.300 0.198 0.000 1.036 30 V CB -0.557 31.352 31.823 0.143 0.000 0.654 30 V HN 0.227 nan 8.190 nan 0.000 0.451 31 D N -0.903 119.582 120.400 0.142 0.000 2.123 31 D HA -0.218 4.422 4.640 0.000 0.000 0.196 31 D C 1.950 178.333 176.300 0.137 0.000 0.992 31 D CA 1.530 55.597 54.000 0.112 0.000 0.833 31 D CB -0.279 40.578 40.800 0.095 0.000 0.954 31 D HN 0.545 nan 8.370 nan 0.000 0.455 32 Y N 1.185 121.524 120.300 0.065 0.000 2.181 32 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 32 Y C 2.240 178.176 175.900 0.060 0.000 1.146 32 Y CA 0.937 59.077 58.100 0.067 0.000 1.164 32 Y CB -0.370 38.178 38.460 0.146 0.000 0.982 32 Y HN -0.071 nan 8.280 nan 0.000 0.515 33 I N -1.419 119.275 120.570 0.207 0.000 2.163 33 I HA -0.338 3.832 4.170 0.000 0.000 0.243 33 I C 2.230 178.321 176.117 -0.043 0.000 1.085 33 I CA 1.423 62.838 61.300 0.192 0.000 1.347 33 I CB -0.632 37.517 38.000 0.248 0.000 1.044 33 I HN 0.021 nan 8.210 nan 0.000 0.408 34 V N 0.878 120.777 119.914 -0.025 0.000 2.358 34 V HA -0.251 3.869 4.120 0.000 0.000 0.246 34 V C 2.697 178.694 176.094 -0.161 0.000 1.047 34 V CA 1.853 64.117 62.300 -0.061 0.000 1.035 34 V CB -0.941 30.878 31.823 -0.007 0.000 0.658 34 V HN 0.497 nan 8.190 nan 0.000 0.452 35 A N 0.140 122.846 122.820 -0.190 0.000 1.978 35 A HA -0.225 4.095 4.320 0.000 0.000 0.220 35 A C 1.931 179.268 177.584 -0.412 0.000 1.170 35 A CA 2.006 53.901 52.037 -0.238 0.000 0.636 35 A CB -0.503 18.388 19.000 -0.182 0.000 0.810 35 A HN 0.626 nan 8.150 nan 0.000 0.448 36 N N -1.282 116.993 118.700 -0.708 0.000 2.280 36 N HA 0.136 4.876 4.740 0.000 0.000 0.192 36 N C 1.006 175.953 175.510 -0.937 0.000 1.109 36 N CA 0.861 53.257 53.050 -1.090 0.000 0.855 36 N CB 0.486 37.630 38.487 -2.237 0.000 0.974 36 N HN 0.604 nan 8.380 nan 0.000 0.482 37 G N 0.776 109.265 108.800 -0.518 0.000 2.160 37 G HA2 -0.206 3.754 3.960 0.000 0.000 0.251 37 G HA3 -0.206 3.754 3.960 0.000 0.000 0.251 37 G C -0.197 174.667 174.900 -0.061 0.000 1.008 37 G CA -0.157 44.805 45.100 -0.229 0.000 0.724 37 G HN 0.201 nan 8.290 nan 0.000 0.514 38 W N -0.618 120.680 121.300 -0.004 0.000 2.253 38 W HA 0.683 5.343 4.660 0.000 0.000 0.348 38 W C 0.760 177.302 176.519 0.039 0.000 1.229 38 W CA -1.534 55.825 57.345 0.024 0.000 1.335 38 W CB 0.270 29.727 29.460 -0.004 0.000 1.165 38 W HN 0.039 nan 8.180 nan 0.000 0.631 39 I N 3.891 124.656 120.570 0.324 0.000 2.307 39 I HA 0.153 4.323 4.170 0.000 0.000 0.289 39 I C -2.000 174.170 176.117 0.090 0.000 1.021 39 I CA -1.936 59.478 61.300 0.190 0.000 1.224 39 I CB 0.836 38.977 38.000 0.234 0.000 1.376 39 I HN -0.198 nan 8.210 nan 0.000 0.470 40 P HA 0.198 nan 4.420 nan 0.000 0.275 40 P C -0.814 176.466 177.300 -0.032 0.000 1.228 40 P CA -0.421 62.671 63.100 -0.012 0.000 0.786 40 P CB 1.113 32.827 31.700 0.023 0.000 0.927 41 C N 3.074 122.334 119.300 -0.067 0.000 3.171 41 C HA 0.581 5.041 4.460 0.000 0.000 0.336 41 C C -1.360 173.640 174.990 0.017 0.000 1.198 41 C CA -0.511 58.519 59.018 0.021 0.000 1.319 41 C CB 0.341 28.151 27.740 0.118 0.000 1.682 41 C HN 0.454 nan 8.230 nan 0.000 0.497 42 L N 3.736 125.047 121.223 0.146 0.000 2.325 42 L HA 0.694 5.034 4.340 0.000 0.000 0.278 42 L C -0.153 176.892 176.870 0.293 0.000 1.023 42 L CA -0.105 54.832 54.840 0.161 0.000 0.811 42 L CB 1.606 43.755 42.059 0.149 0.000 1.249 42 L HN 0.667 nan 8.230 nan 0.000 0.431 43 E N 2.246 122.614 120.200 0.281 0.000 2.343 43 E HA 0.633 4.983 4.350 0.000 0.000 0.270 43 E C -1.556 175.379 176.600 0.558 0.000 0.895 43 E CA -0.662 55.971 56.400 0.388 0.000 0.767 43 E CB 2.903 32.777 29.700 0.290 0.000 1.248 43 E HN 0.382 nan 8.360 nan 0.000 0.440 44 F N -0.715 119.393 119.950 0.263 0.000 2.662 44 F HA 0.921 5.448 4.527 0.000 0.000 0.312 44 F C -1.440 174.161 175.800 -0.332 0.000 1.113 44 F CA -1.079 56.926 58.000 0.010 0.000 0.951 44 F CB 1.481 40.385 39.000 -0.161 0.000 1.344 44 F HN 0.511 nan 8.300 nan 0.000 0.462 45 A N 1.153 123.610 122.820 -0.604 0.000 2.547 45 A HA 0.565 4.885 4.320 0.000 0.000 0.297 45 A C -1.039 176.347 177.584 -0.330 0.000 1.056 45 A CA -0.754 50.825 52.037 -0.764 0.000 0.688 45 A CB 1.300 19.341 19.000 -1.597 0.000 1.282 45 A HN 1.027 nan 8.150 nan 0.000 0.400 46 E N 1.467 121.557 120.200 -0.183 0.000 2.408 46 E HA 0.458 4.808 4.350 0.000 0.000 0.259 46 E C 1.097 177.716 176.600 0.032 0.000 1.110 46 E CA -0.053 56.336 56.400 -0.020 0.000 0.929 46 E CB 0.911 30.619 29.700 0.013 0.000 0.971 46 E HN 0.870 nan 8.360 nan 0.000 0.438 47 A N 2.685 125.605 122.820 0.166 0.000 1.948 47 A HA -0.242 4.078 4.320 0.000 0.000 0.220 47 A C 1.550 179.231 177.584 0.162 0.000 1.177 47 A CA 1.954 54.174 52.037 0.306 0.000 0.636 47 A CB -0.681 18.512 19.000 0.323 0.000 0.815 47 A HN 0.747 nan 8.150 nan 0.000 0.449 48 D N -0.502 119.955 120.400 0.095 0.000 2.350 48 D HA -0.041 4.599 4.640 0.000 0.000 0.216 48 D C 1.109 177.430 176.300 0.035 0.000 0.968 48 D CA 0.826 54.868 54.000 0.070 0.000 0.894 48 D CB 0.060 40.892 40.800 0.054 0.000 0.909 48 D HN 0.338 nan 8.370 nan 0.000 0.520 49 K N -0.327 120.055 120.400 -0.030 0.000 2.438 49 K HA 0.344 4.664 4.320 0.000 0.000 0.205 49 K C 1.150 177.653 176.600 -0.162 0.000 1.033 49 K CA -0.084 56.153 56.287 -0.083 0.000 1.089 49 K CB 1.329 33.743 32.500 -0.144 0.000 0.857 49 K HN -0.032 nan 8.250 nan 0.000 0.522 50 A N 0.127 122.851 122.820 -0.160 0.000 1.935 50 A HA 0.065 4.385 4.320 0.000 0.000 0.214 50 A C 0.319 177.817 177.584 -0.144 0.000 1.178 50 A CA 0.850 52.720 52.037 -0.278 0.000 0.640 50 A CB -0.050 18.550 19.000 -0.667 0.000 0.825 50 A HN 0.156 nan 8.150 nan 0.000 0.447 51 Y N -0.602 119.677 120.300 -0.036 0.000 2.420 51 Y HA 0.432 4.982 4.550 0.000 0.000 0.334 51 Y C 0.536 176.410 175.900 -0.043 0.000 1.094 51 Y CA -1.169 56.870 58.100 -0.100 0.000 1.126 51 Y CB 1.369 39.739 38.460 -0.150 0.000 1.217 51 Y HN 0.163 nan 8.280 nan 0.000 0.462 52 V N 0.942 120.894 119.914 0.063 0.000 2.814 52 V HA 0.373 4.493 4.120 0.000 0.000 0.307 52 V C 0.023 176.167 176.094 0.084 0.000 1.089 52 V CA -0.206 62.111 62.300 0.028 0.000 1.212 52 V CB -0.077 31.668 31.823 -0.130 0.000 0.912 52 V HN 0.810 nan 8.190 nan 0.000 0.497 53 S N 2.004 117.776 115.700 0.121 0.000 2.720 53 S HA 0.593 5.063 4.470 0.000 0.000 0.287 53 S C -0.097 174.605 174.600 0.169 0.000 1.168 53 S CA -0.758 57.517 58.200 0.125 0.000 0.832 53 S CB 1.981 65.237 63.200 0.094 0.000 1.166 53 S HN 0.695 nan 8.310 nan 0.000 0.493 54 N N 0.626 119.404 118.700 0.129 0.000 2.177 54 N HA 0.081 4.822 4.740 0.000 0.000 0.218 54 N C 1.318 176.850 175.510 0.037 0.000 1.182 54 N CA 0.267 53.387 53.050 0.116 0.000 0.882 54 N CB 0.200 38.737 38.487 0.083 0.000 1.052 54 N HN 0.809 nan 8.380 nan 0.000 0.519 55 E N 0.709 120.931 120.200 0.037 0.000 2.118 55 E HA -0.099 4.251 4.350 0.000 0.000 0.195 55 E C 0.933 177.470 176.600 -0.104 0.000 0.992 55 E CA 1.155 57.543 56.400 -0.020 0.000 0.804 55 E CB -0.373 29.331 29.700 0.006 0.000 0.741 55 E HN -0.030 nan 8.360 nan 0.000 0.458 56 S N 1.165 116.802 115.700 -0.104 0.000 2.447 56 S HA 0.087 4.557 4.470 0.000 0.000 0.233 56 S C 1.977 176.071 174.600 -0.842 0.000 1.006 56 S CA 0.732 58.758 58.200 -0.291 0.000 0.957 56 S CB -0.180 62.960 63.200 -0.100 0.000 0.773 56 S HN 0.545 nan 8.310 nan 0.000 0.507 57 A N 1.301 123.597 122.820 -0.874 0.000 2.178 57 A HA 0.028 4.348 4.320 0.000 0.000 0.218 57 A C 1.865 179.063 177.584 -0.644 0.000 1.157 57 A CA 0.605 51.919 52.037 -1.206 0.000 0.689 57 A CB -0.682 18.033 19.000 -0.475 0.000 0.787 57 A HN 0.550 nan 8.150 nan 0.000 0.465 58 I N -0.820 119.514 120.570 -0.394 0.000 2.423 58 I HA -0.248 3.922 4.170 0.000 0.000 0.254 58 I C 2.105 178.118 176.117 -0.172 0.000 1.151 58 I CA 1.200 62.377 61.300 -0.205 0.000 1.421 58 I CB -0.047 37.873 38.000 -0.132 0.000 1.079 58 I HN 0.320 nan 8.210 nan 0.000 0.431 59 R N -0.480 119.866 120.500 -0.257 0.000 2.310 59 R HA 0.160 4.500 4.340 0.000 0.000 0.202 59 R C 0.115 176.496 176.300 0.134 0.000 0.933 59 R CA -0.040 56.020 56.100 -0.067 0.000 1.054 59 R CB 0.061 30.337 30.300 -0.039 0.000 0.985 59 R HN 0.239 nan 8.270 nan 0.000 0.489 60 F N -0.348 119.541 119.950 -0.102 0.000 2.399 60 F HA 0.346 4.873 4.527 0.000 0.000 0.328 60 F C 1.635 177.390 175.800 -0.074 0.000 1.084 60 F CA -1.337 56.597 58.000 -0.111 0.000 1.053 60 F CB 1.034 39.941 39.000 -0.154 0.000 1.209 60 F HN -0.007 nan 8.300 nan 0.000 0.502 61 G N 0.077 108.952 108.800 0.124 0.000 2.580 61 G HA2 0.024 3.984 3.960 0.000 0.000 0.225 61 G HA3 0.024 3.984 3.960 0.000 0.000 0.225 61 G C -0.119 174.814 174.900 0.056 0.000 1.521 61 G CA -0.517 44.615 45.100 0.054 0.000 1.068 61 G HN 0.522 nan 8.290 nan 0.000 0.564 62 S N 0.462 116.169 115.700 0.011 0.000 3.456 62 S HA 0.237 4.707 4.470 0.000 0.000 0.229 62 S C 0.735 175.323 174.600 -0.021 0.000 1.416 62 S CA -0.077 58.128 58.200 0.009 0.000 1.197 62 S CB -0.212 62.988 63.200 0.001 0.000 1.201 62 S HN 0.843 nan 8.310 nan 0.000 0.479 63 V N -2.258 117.628 119.914 -0.046 0.000 2.991 63 V HA 0.340 4.460 4.120 0.000 0.000 0.355 63 V C 0.882 176.898 176.094 -0.130 0.000 1.384 63 V CA -0.378 61.836 62.300 -0.143 0.000 1.171 63 V CB -0.038 31.614 31.823 -0.285 0.000 1.190 63 V HN 0.312 nan 8.190 nan 0.000 0.540 64 S N -0.124 115.603 115.700 0.046 0.000 2.489 64 S HA -0.022 4.448 4.470 0.000 0.000 0.228 64 S C 1.194 175.809 174.600 0.024 0.000 0.995 64 S CA 0.767 59.052 58.200 0.141 0.000 0.934 64 S CB -0.323 62.974 63.200 0.163 0.000 0.771 64 S HN 0.827 nan 8.310 nan 0.000 0.522 65 C N 2.922 122.214 119.300 -0.014 0.000 2.419 65 C HA 0.047 4.507 4.460 0.000 0.000 0.398 65 C C 1.399 176.354 174.990 -0.058 0.000 1.498 65 C CA 0.010 59.009 59.018 -0.033 0.000 1.494 65 C CB -2.207 25.524 27.740 -0.016 0.000 2.485 65 C HN 0.703 nan 8.230 nan 0.000 0.608 66 L N 4.065 125.215 121.223 -0.121 0.000 3.976 66 L HA -0.243 4.097 4.340 0.000 0.000 0.418 66 L C -0.102 176.642 176.870 -0.210 0.000 1.177 66 L CA 0.638 55.409 54.840 -0.115 0.000 0.968 66 L CB -1.794 40.284 42.059 0.032 0.000 1.933 66 L HN 0.887 nan 8.230 nan 0.000 0.976 67 Y N 0.138 120.163 120.300 -0.458 0.000 2.328 67 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 67 Y C -0.221 175.300 175.900 -0.633 0.000 1.008 67 Y CA -0.521 57.400 58.100 -0.299 0.000 1.129 67 Y CB 0.752 39.215 38.460 0.005 0.000 1.185 67 Y HN 0.014 nan 8.280 nan 0.000 0.476 68 Y N 3.342 123.286 120.300 -0.594 0.000 2.504 68 Y HA 0.298 4.848 4.550 0.000 0.000 0.344 68 Y C -0.433 175.151 175.900 -0.528 0.000 1.023 68 Y CA -1.464 56.432 58.100 -0.340 0.000 1.020 68 Y CB 1.333 39.696 38.460 -0.163 0.000 1.282 68 Y HN 0.534 nan 8.280 nan 0.000 0.454 69 D N 1.817 122.194 120.400 -0.038 0.000 2.329 69 D HA 0.127 4.767 4.640 0.000 0.000 0.246 69 D C -0.026 176.305 176.300 0.053 0.000 1.111 69 D CA 0.294 54.306 54.000 0.021 0.000 0.941 69 D CB 0.689 41.567 40.800 0.131 0.000 1.169 69 D HN 0.690 nan 8.370 nan 0.000 0.441 70 N N 0.195 118.944 118.700 0.083 0.000 2.925 70 N HA -0.186 4.554 4.740 0.000 0.000 0.244 70 N C 0.924 176.521 175.510 0.144 0.000 1.000 70 N CA 0.576 53.710 53.050 0.141 0.000 0.895 70 N CB -0.855 37.710 38.487 0.130 0.000 1.119 70 N HN 0.470 nan 8.380 nan 0.000 0.569 71 R N -0.593 119.901 120.500 -0.010 0.000 2.062 71 R HA 0.019 4.359 4.340 0.000 0.000 0.229 71 R C 0.126 176.352 176.300 -0.124 0.000 1.128 71 R CA 0.876 56.880 56.100 -0.159 0.000 0.960 71 R CB -0.101 30.018 30.300 -0.301 0.000 0.855 71 R HN 0.187 nan 8.270 nan 0.000 0.432 72 Y N -0.057 120.279 120.300 0.059 0.000 2.526 72 Y HA -0.094 4.456 4.550 0.000 0.000 0.330 72 Y C 0.418 176.495 175.900 0.294 0.000 1.156 72 Y CA -0.235 57.925 58.100 0.100 0.000 1.419 72 Y CB 0.162 38.659 38.460 0.063 0.000 1.250 72 Y HN 0.010 nan 8.280 nan 0.000 0.540 73 W N 0.472 121.824 121.300 0.086 0.000 2.848 73 W HA 0.500 5.160 4.660 0.000 0.000 0.396 73 W C -0.359 176.077 176.519 -0.139 0.000 1.553 73 W CA -1.290 56.019 57.345 -0.060 0.000 1.488 73 W CB 0.278 29.694 29.460 -0.074 0.000 1.732 73 W HN 0.131 nan 8.180 nan 0.000 0.681 74 T N 2.212 116.664 114.554 -0.170 0.000 2.795 74 T HA 0.343 4.693 4.350 0.000 0.000 0.282 74 T C -0.045 174.516 174.700 -0.231 0.000 0.980 74 T CA -0.608 61.261 62.100 -0.386 0.000 1.012 74 T CB 0.704 69.041 68.868 -0.884 0.000 0.936 74 T HN 0.207 nan 8.240 nan 0.000 0.457 75 M N 4.071 123.671 119.600 -0.001 0.000 2.219 75 M HA 0.172 4.652 4.480 0.000 0.000 0.353 75 M C -0.411 176.114 176.300 0.375 0.000 1.304 75 M CA -0.391 55.017 55.300 0.180 0.000 1.115 75 M CB 0.495 33.169 32.600 0.124 0.000 1.664 75 M HN 0.688 nan 8.290 nan 0.000 0.459 76 W N 8.759 130.249 121.300 0.318 0.000 2.437 76 W HA 0.181 4.841 4.660 0.000 0.000 0.312 76 W C -0.101 176.525 176.519 0.178 0.000 1.242 76 W CA -0.205 57.330 57.345 0.318 0.000 1.340 76 W CB 0.434 30.039 29.460 0.242 0.000 1.327 76 W HN 0.896 nan 8.180 nan 0.000 0.476 77 K N 1.893 122.071 120.400 -0.369 0.000 1.751 77 K HA -0.305 4.015 4.320 0.000 0.000 0.134 77 K C -0.351 176.207 176.600 -0.070 0.000 1.167 77 K CA 1.449 57.548 56.287 -0.313 0.000 0.330 77 K CB -1.370 30.864 32.500 -0.444 0.000 0.663 77 K HN 0.530 nan 8.250 nan 0.000 0.817 78 L N 1.064 122.268 121.223 -0.030 0.000 2.327 78 L HA 0.491 4.831 4.340 0.000 0.000 0.258 78 L C -2.425 174.418 176.870 -0.045 0.000 1.024 78 L CA -2.329 52.520 54.840 0.014 0.000 0.825 78 L CB 1.841 43.941 42.059 0.067 0.000 1.386 78 L HN 0.330 nan 8.230 nan 0.000 0.417 79 P HA 0.096 nan 4.420 nan 0.000 0.267 79 P C -0.622 176.338 177.300 -0.568 0.000 1.200 79 P CA 0.195 63.067 63.100 -0.380 0.000 0.772 79 P CB 0.341 31.634 31.700 -0.679 0.000 0.855 80 M N 2.390 121.805 119.600 -0.309 0.000 3.586 80 M HA 0.203 4.683 4.480 0.000 0.000 0.225 80 M C -0.493 175.750 176.300 -0.096 0.000 1.428 80 M CA -0.214 55.004 55.300 -0.135 0.000 1.613 80 M CB -0.855 31.737 32.600 -0.013 0.000 1.063 80 M HN 0.177 nan 8.290 nan 0.000 0.593 81 F N 1.040 121.046 119.950 0.094 0.000 2.608 81 F HA 0.262 4.789 4.527 0.000 0.000 0.380 81 F C 1.592 177.430 175.800 0.063 0.000 1.083 81 F CA 1.095 59.143 58.000 0.080 0.000 1.266 81 F CB -0.083 38.953 39.000 0.060 0.000 1.076 81 F HN 0.775 nan 8.300 nan 0.000 0.574 82 G N 1.094 110.036 108.800 0.237 0.000 2.205 82 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 82 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 82 G C 0.318 175.277 174.900 0.099 0.000 0.980 82 G CA -0.217 44.969 45.100 0.144 0.000 0.632 82 G HN 0.930 nan 8.290 nan 0.000 0.533 83 C N 1.436 120.792 119.300 0.093 0.000 2.651 83 C HA 0.643 5.103 4.460 0.000 0.000 0.410 83 C C 1.675 176.697 174.990 0.053 0.000 1.372 83 C CA 0.391 59.449 59.018 0.066 0.000 1.707 83 C CB -0.463 27.312 27.740 0.058 0.000 2.501 83 C HN 0.505 nan 8.230 nan 0.000 0.598 84 R N 2.142 122.666 120.500 0.040 0.000 2.572 84 R HA 0.196 4.536 4.340 0.000 0.000 0.370 84 R C -0.716 175.598 176.300 0.024 0.000 1.005 84 R CA -0.201 55.914 56.100 0.025 0.000 1.146 84 R CB 0.214 30.524 30.300 0.017 0.000 1.390 84 R HN 0.685 nan 8.270 nan 0.000 0.553 85 D N 1.258 121.677 120.400 0.032 0.000 2.441 85 D HA 0.161 4.801 4.640 0.000 0.000 0.231 85 D C -1.585 174.738 176.300 0.038 0.000 1.073 85 D CA -2.512 51.507 54.000 0.032 0.000 0.850 85 D CB 1.748 42.568 40.800 0.032 0.000 1.062 85 D HN -0.131 nan 8.370 nan 0.000 0.524 86 P HA -0.142 nan 4.420 nan 0.000 0.218 86 P C 1.633 178.959 177.300 0.044 0.000 1.148 86 P CA 0.911 64.038 63.100 0.046 0.000 0.822 86 P CB 0.286 32.013 31.700 0.046 0.000 0.784 87 M N -0.818 118.805 119.600 0.037 0.000 2.229 87 M HA -0.146 4.334 4.480 0.000 0.000 0.264 87 M C 2.418 178.741 176.300 0.038 0.000 1.063 87 M CA 1.681 57.002 55.300 0.034 0.000 1.114 87 M CB -0.712 31.905 32.600 0.028 0.000 1.387 87 M HN -0.008 nan 8.290 nan 0.000 0.420 88 Q N -0.338 119.488 119.800 0.042 0.000 2.084 88 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 88 Q C 2.171 178.206 176.000 0.058 0.000 0.978 88 Q CA 1.418 57.251 55.803 0.051 0.000 0.844 88 Q CB -0.193 28.576 28.738 0.052 0.000 0.898 88 Q HN 0.390 nan 8.270 nan 0.000 0.426 89 V N 1.243 121.190 119.914 0.055 0.000 2.295 89 V HA -0.271 3.849 4.120 0.000 0.000 0.246 89 V C 2.227 178.346 176.094 0.043 0.000 1.049 89 V CA 1.609 63.942 62.300 0.055 0.000 1.024 89 V CB -0.615 31.241 31.823 0.056 0.000 0.648 89 V HN 0.338 nan 8.190 nan 0.000 0.447 90 L N -0.596 120.651 121.223 0.040 0.000 2.046 90 L HA -0.179 4.161 4.340 0.000 0.000 0.208 90 L C 2.808 179.687 176.870 0.015 0.000 1.077 90 L CA 1.636 56.493 54.840 0.028 0.000 0.747 90 L CB -0.655 41.422 42.059 0.031 0.000 0.896 90 L HN 0.230 nan 8.230 nan 0.000 0.432 91 R N -0.263 120.253 120.500 0.027 0.000 2.096 91 R HA -0.143 4.197 4.340 0.000 0.000 0.235 91 R C 2.213 178.533 176.300 0.034 0.000 1.127 91 R CA 1.026 57.143 56.100 0.029 0.000 0.968 91 R CB -0.189 30.136 30.300 0.042 0.000 0.861 91 R HN 0.351 nan 8.270 nan 0.000 0.440 92 E N 0.715 120.949 120.200 0.058 0.000 2.106 92 E HA -0.117 4.233 4.350 0.000 0.000 0.192 92 E C 2.049 178.595 176.600 -0.091 0.000 0.984 92 E CA 0.828 57.281 56.400 0.090 0.000 0.806 92 E CB -0.118 29.697 29.700 0.192 0.000 0.750 92 E HN 0.376 nan 8.360 nan 0.000 0.458 93 I N 0.578 121.096 120.570 -0.087 0.000 2.163 93 I HA -0.276 3.894 4.170 0.000 0.000 0.243 93 I C 2.399 178.406 176.117 -0.184 0.000 1.085 93 I CA 0.881 62.092 61.300 -0.149 0.000 1.347 93 I CB -0.434 37.522 38.000 -0.074 0.000 1.044 93 I HN -0.060 nan 8.210 nan 0.000 0.408 94 V N 1.148 120.995 119.914 -0.113 0.000 2.287 94 V HA -0.342 3.778 4.120 0.000 0.000 0.248 94 V C 2.728 178.730 176.094 -0.153 0.000 1.053 94 V CA 2.173 64.409 62.300 -0.107 0.000 1.027 94 V CB -1.146 30.646 31.823 -0.052 0.000 0.646 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 A N -1.194 121.545 122.820 -0.135 0.000 1.902 95 A HA -0.275 4.045 4.320 0.000 0.000 0.217 95 A C 2.420 179.733 177.584 -0.453 0.000 1.181 95 A CA 2.049 54.022 52.037 -0.106 0.000 0.623 95 A CB -1.121 17.970 19.000 0.151 0.000 0.818 95 A HN 0.624 nan 8.150 nan 0.000 0.443 96 C N -0.105 118.627 119.300 -0.947 0.000 2.462 96 C HA -0.096 4.364 4.460 0.000 0.000 0.278 96 C C 3.233 177.772 174.990 -0.751 0.000 1.253 96 C CA 2.291 60.322 59.018 -1.645 0.000 1.713 96 C CB -1.390 25.362 27.740 -1.648 0.000 2.049 96 C HN 0.740 nan 8.230 nan 0.000 0.477 97 T N -0.994 113.285 114.554 -0.458 0.000 2.833 97 T HA -0.215 4.135 4.350 0.000 0.000 0.269 97 T C 1.901 176.473 174.700 -0.213 0.000 1.054 97 T CA 1.857 63.799 62.100 -0.263 0.000 1.135 97 T CB -0.534 68.220 68.868 -0.190 0.000 0.869 97 T HN 0.732 nan 8.240 nan 0.000 0.466 98 K N 1.418 121.686 120.400 -0.221 0.000 2.057 98 K HA 0.113 4.433 4.320 0.000 0.000 0.206 98 K C 2.611 179.088 176.600 -0.204 0.000 1.050 98 K CA 1.069 57.255 56.287 -0.168 0.000 0.935 98 K CB -0.564 31.863 32.500 -0.122 0.000 0.715 98 K HN 0.401 nan 8.250 nan 0.000 0.439 99 A N 0.163 122.817 122.820 -0.277 0.000 1.969 99 A HA -0.022 4.298 4.320 0.000 0.000 0.218 99 A C 0.601 177.762 177.584 -0.706 0.000 1.169 99 A CA 0.898 52.685 52.037 -0.417 0.000 0.635 99 A CB -0.116 18.709 19.000 -0.291 0.000 0.810 99 A HN 0.305 nan 8.150 nan 0.000 0.445 100 F N -0.530 119.264 119.950 -0.259 0.000 2.523 100 F HA 0.301 4.828 4.527 0.000 0.000 0.322 100 F C -1.736 173.951 175.800 -0.188 0.000 1.361 100 F CA -1.658 56.206 58.000 -0.226 0.000 1.151 100 F CB 1.593 40.371 39.000 -0.370 0.000 1.391 100 F HN 0.087 nan 8.300 nan 0.000 0.566 101 P HA -0.083 nan 4.420 nan 0.000 0.226 101 P C 0.293 177.560 177.300 -0.057 0.000 1.153 101 P CA 1.242 64.302 63.100 -0.066 0.000 0.777 101 P CB 0.445 32.100 31.700 -0.074 0.000 0.794 102 D N -0.751 119.639 120.400 -0.016 0.000 2.395 102 D HA 0.230 4.870 4.640 0.000 0.000 0.213 102 D C 0.745 177.013 176.300 -0.053 0.000 1.110 102 D CA -0.021 53.958 54.000 -0.035 0.000 0.835 102 D CB 0.660 41.462 40.800 0.004 0.000 0.965 102 D HN 0.113 nan 8.370 nan 0.000 0.505 103 A N 0.193 122.997 122.820 -0.026 0.000 2.295 103 A HA 0.480 4.800 4.320 0.000 0.000 0.318 103 A C -0.700 176.786 177.584 -0.164 0.000 1.134 103 A CA -0.471 51.548 52.037 -0.029 0.000 0.827 103 A CB 0.572 19.624 19.000 0.088 0.000 1.136 103 A HN -0.023 nan 8.150 nan 0.000 0.493 104 Y N 0.312 120.512 120.300 -0.167 0.000 2.425 104 Y HA 0.392 4.942 4.550 0.000 0.000 0.331 104 Y C 0.333 176.184 175.900 -0.082 0.000 1.157 104 Y CA 0.594 58.574 58.100 -0.199 0.000 1.372 104 Y CB 0.933 39.201 38.460 -0.319 0.000 1.253 104 Y HN 0.320 nan 8.280 nan 0.000 0.536 105 V N 4.614 124.626 119.914 0.163 0.000 2.638 105 V HA 0.576 4.696 4.120 0.000 0.000 0.306 105 V C -0.695 175.509 176.094 0.184 0.000 1.052 105 V CA -1.210 61.215 62.300 0.209 0.000 0.885 105 V CB 1.972 33.806 31.823 0.019 0.000 0.999 105 V HN 0.780 nan 8.190 nan 0.000 0.424 106 R N 3.632 124.254 120.500 0.204 0.000 2.750 106 R HA 0.845 5.185 4.340 0.000 0.000 0.281 106 R C -1.633 174.571 176.300 -0.160 0.000 0.972 106 R CA -0.883 55.185 56.100 -0.053 0.000 0.912 106 R CB 2.266 32.461 30.300 -0.175 0.000 1.187 106 R HN 0.529 nan 8.270 nan 0.000 0.464 107 L N 3.384 124.373 121.223 -0.390 0.000 2.289 107 L HA 0.501 4.841 4.340 0.000 0.000 0.285 107 L C -0.539 176.036 176.870 -0.490 0.000 1.049 107 L CA -0.383 54.194 54.840 -0.437 0.000 0.804 107 L CB 1.676 43.376 42.059 -0.598 0.000 1.195 107 L HN 0.669 nan 8.230 nan 0.000 0.428 108 V N 2.255 121.952 119.914 -0.363 0.000 3.126 108 V HA 1.075 5.195 4.120 0.000 0.000 0.314 108 V C -0.641 175.186 176.094 -0.444 0.000 1.138 108 V CA -0.207 61.835 62.300 -0.431 0.000 1.034 108 V CB 1.424 32.939 31.823 -0.513 0.000 1.075 108 V HN 1.164 nan 8.190 nan 0.000 0.442 109 A N 1.212 123.716 122.820 -0.527 0.000 2.515 109 A HA 0.927 5.247 4.320 0.000 0.000 0.298 109 A C -1.548 175.680 177.584 -0.594 0.000 1.059 109 A CA -0.466 51.309 52.037 -0.437 0.000 0.698 109 A CB 1.565 20.521 19.000 -0.075 0.000 1.289 109 A HN 0.873 nan 8.150 nan 0.000 0.404 110 F N 0.913 120.832 119.950 -0.052 0.000 2.492 110 F HA 0.502 5.029 4.527 0.000 0.000 0.327 110 F C 0.185 175.958 175.800 -0.045 0.000 1.079 110 F CA -0.611 57.347 58.000 -0.069 0.000 0.967 110 F CB 1.929 40.932 39.000 0.005 0.000 1.169 110 F HN 0.540 nan 8.300 nan 0.000 0.472 111 D N 2.131 122.583 120.400 0.087 0.000 2.381 111 D HA 0.082 4.722 4.640 0.000 0.000 0.235 111 D C 0.434 176.831 176.300 0.161 0.000 1.068 111 D CA -0.274 53.797 54.000 0.118 0.000 0.832 111 D CB 0.886 41.645 40.800 -0.069 0.000 1.101 111 D HN 0.643 nan 8.370 nan 0.000 0.515 112 N N 3.327 122.145 118.700 0.197 0.000 2.467 112 N HA -0.132 4.608 4.740 0.000 0.000 0.184 112 N C 0.746 176.313 175.510 0.095 0.000 1.106 112 N CA 0.591 53.722 53.050 0.135 0.000 0.892 112 N CB 0.264 38.836 38.487 0.141 0.000 0.969 112 N HN 0.379 nan 8.380 nan 0.000 0.454 113 Q N 1.123 120.988 119.800 0.109 0.000 2.089 113 Q HA 0.123 4.463 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 0.952 56.804 55.803 0.082 0.000 0.834 113 Q CB -0.086 28.710 28.738 0.096 0.000 0.906 113 Q HN 0.492 nan 8.270 nan 0.000 0.452 114 K N 0.900 121.339 120.400 0.065 0.000 2.296 114 K HA -0.049 4.271 4.320 0.000 0.000 0.200 114 K C 0.262 176.880 176.600 0.031 0.000 1.048 114 K CA 0.041 56.351 56.287 0.039 0.000 0.966 114 K CB 0.108 32.622 32.500 0.023 0.000 0.754 114 K HN 0.202 nan 8.250 nan 0.000 0.466 115 Q N 0.902 120.728 119.800 0.043 0.000 2.453 115 Q HA -0.191 4.149 4.340 0.000 0.000 0.350 115 Q C -1.634 174.387 176.000 0.035 0.000 1.447 115 Q CA 0.098 55.922 55.803 0.035 0.000 0.968 115 Q CB -0.898 27.849 28.738 0.015 0.000 1.175 115 Q HN 0.122 nan 8.270 nan 0.000 0.354 116 V N 1.305 121.256 119.914 0.061 0.000 3.147 116 V HA 0.296 4.416 4.120 0.000 0.000 0.299 116 V C -1.083 175.084 176.094 0.123 0.000 1.302 116 V CA -0.447 61.892 62.300 0.066 0.000 1.015 116 V CB 2.161 33.984 31.823 0.001 0.000 1.086 116 V HN 0.514 nan 8.190 nan 0.000 0.437 117 Q N 2.591 122.486 119.800 0.157 0.000 2.289 117 Q HA 0.222 4.562 4.340 0.000 0.000 0.273 117 Q C 0.328 176.208 176.000 -0.199 0.000 1.029 117 Q CA 0.383 56.175 55.803 -0.018 0.000 0.896 117 Q CB 0.936 29.627 28.738 -0.079 0.000 1.182 117 Q HN 0.749 nan 8.270 nan 0.000 0.385 118 I N 1.006 121.356 120.570 -0.368 0.000 4.139 118 I HA 0.256 4.426 4.170 0.000 0.000 0.335 118 I C -0.346 175.520 176.117 -0.418 0.000 1.327 118 I CA -0.165 60.843 61.300 -0.486 0.000 1.112 118 I CB 0.201 37.653 38.000 -0.914 0.000 1.058 118 I HN 0.587 nan 8.210 nan 0.000 0.396 119 M N -0.352 119.051 119.600 -0.329 0.000 2.644 119 M HA 0.954 5.434 4.480 0.000 0.000 0.273 119 M C -0.537 175.651 176.300 -0.187 0.000 1.253 119 M CA -0.565 54.636 55.300 -0.165 0.000 0.852 119 M CB 1.665 34.276 32.600 0.018 0.000 1.708 119 M HN 0.063 nan 8.290 nan 0.000 0.471 120 G N 0.958 109.698 108.800 -0.099 0.000 2.473 120 G HA2 0.632 4.592 3.960 0.000 0.000 0.298 120 G HA3 0.632 4.592 3.960 0.000 0.000 0.298 120 G C -2.010 172.879 174.900 -0.018 0.000 1.575 120 G CA -0.573 44.413 45.100 -0.189 0.000 0.846 120 G HN 1.762 nan 8.290 nan 0.000 0.585 121 F N -0.323 119.586 119.950 -0.069 0.000 2.719 121 F HA 0.753 5.280 4.527 0.000 0.000 0.309 121 F C -1.382 174.414 175.800 -0.006 0.000 1.138 121 F CA -1.584 56.415 58.000 -0.001 0.000 0.943 121 F CB 1.204 40.306 39.000 0.170 0.000 1.304 121 F HN 0.573 nan 8.300 nan 0.000 0.445 122 L N 2.614 123.945 121.223 0.181 0.000 2.416 122 L HA 0.495 4.835 4.340 0.000 0.000 0.272 122 L C 0.660 177.599 176.870 0.115 0.000 1.161 122 L CA 0.176 55.018 54.840 0.003 0.000 0.845 122 L CB 1.585 43.526 42.059 -0.197 0.000 1.119 122 L HN 0.804 nan 8.230 nan 0.000 0.464 123 V N 0.998 120.919 119.914 0.012 0.000 3.635 123 V HA 0.354 4.474 4.120 0.000 0.000 0.266 123 V C 0.173 176.247 176.094 -0.034 0.000 1.316 123 V CA 0.128 62.451 62.300 0.038 0.000 1.060 123 V CB -0.305 31.522 31.823 0.007 0.000 0.820 123 V HN 0.847 nan 8.190 nan 0.000 0.447 124 Q N 1.645 121.395 119.800 -0.084 0.000 2.320 124 Q HA 0.551 4.891 4.340 0.000 0.000 0.272 124 Q C -1.172 174.679 176.000 -0.249 0.000 1.023 124 Q CA -0.783 54.934 55.803 -0.145 0.000 0.855 124 Q CB 2.650 31.307 28.738 -0.134 0.000 1.367 124 Q HN 0.693 nan 8.270 nan 0.000 0.406 125 R N 2.118 122.406 120.500 -0.354 0.000 2.803 125 R HA 0.724 5.064 4.340 0.000 0.000 0.276 125 R C -2.658 173.325 176.300 -0.528 0.000 0.978 125 R CA -1.881 53.825 56.100 -0.657 0.000 0.939 125 R CB 1.475 31.424 30.300 -0.586 0.000 1.179 125 R HN 0.331 nan 8.270 nan 0.000 0.472 126 P HA 0.056 nan 4.420 nan 0.000 0.269 126 P C -0.465 176.738 177.300 -0.161 0.000 1.209 126 P CA -0.255 62.658 63.100 -0.312 0.000 0.776 126 P CB 0.811 32.352 31.700 -0.265 0.000 0.876 127 K N 0.601 120.953 120.400 -0.081 0.000 2.209 127 K HA -0.097 4.223 4.320 0.000 0.000 0.204 127 K C 1.694 178.318 176.600 0.039 0.000 1.048 127 K CA 1.953 58.234 56.287 -0.010 0.000 0.940 127 K CB -0.607 31.886 32.500 -0.012 0.000 0.729 127 K HN 0.627 nan 8.250 nan 0.000 0.451 128 T N -1.125 113.444 114.554 0.025 0.000 3.085 128 T HA 0.134 4.484 4.350 0.000 0.000 0.263 128 T C 0.851 175.615 174.700 0.107 0.000 1.127 128 T CA 0.077 62.209 62.100 0.054 0.000 1.103 128 T CB -0.084 68.808 68.868 0.039 0.000 0.921 128 T HN 0.107 nan 8.240 nan 0.000 0.510 129 A N 1.747 124.658 122.820 0.152 0.000 2.488 129 A HA 0.479 4.799 4.320 0.000 0.000 0.249 129 A C 1.039 178.842 177.584 0.365 0.000 1.083 129 A CA -0.526 51.682 52.037 0.284 0.000 0.768 129 A CB 0.196 19.382 19.000 0.309 0.000 1.017 129 A HN 0.291 nan 8.150 nan 0.000 0.496 130 R N 1.491 122.138 120.500 0.244 0.000 2.600 130 R HA 0.068 4.408 4.340 0.000 0.000 0.392 130 R C -0.573 175.754 176.300 0.044 0.000 1.032 130 R CA 0.303 56.446 56.100 0.072 0.000 1.139 130 R CB 0.501 30.815 30.300 0.023 0.000 1.400 130 R HN 0.887 nan 8.270 nan 0.000 0.566 131 D N 0.021 120.556 120.400 0.226 0.000 2.388 131 D HA 0.023 4.663 4.640 0.000 0.000 0.221 131 D C 0.361 176.798 176.300 0.227 0.000 1.133 131 D CA -0.329 53.768 54.000 0.162 0.000 0.831 131 D CB -0.387 40.501 40.800 0.146 0.000 0.962 131 D HN 0.154 nan 8.370 nan 0.000 0.502 132 F N -1.398 118.587 119.950 0.058 0.000 2.613 132 F HA 0.707 5.234 4.527 0.000 0.000 0.314 132 F C -0.892 174.908 175.800 -0.000 0.000 1.075 132 F CA -1.211 56.821 58.000 0.054 0.000 0.945 132 F CB 1.347 40.429 39.000 0.138 0.000 1.310 132 F HN -0.376 nan 8.300 nan 0.000 0.467 133 Q N 2.497 122.253 119.800 -0.073 0.000 2.309 133 Q HA 0.468 4.808 4.340 0.000 0.000 0.264 133 Q C -2.635 173.339 176.000 -0.044 0.000 1.008 133 Q CA -2.068 53.617 55.803 -0.196 0.000 0.853 133 Q CB 2.049 30.667 28.738 -0.199 0.000 1.314 133 Q HN 0.475 nan 8.270 nan 0.000 0.448 134 P HA 0.053 nan 4.420 nan 0.000 0.269 134 P C 0.080 177.367 177.300 -0.021 0.000 1.215 134 P CA 0.087 63.193 63.100 0.009 0.000 0.780 134 P CB 0.673 32.359 31.700 -0.024 0.000 0.898 135 A N 3.205 126.034 122.820 0.014 0.000 1.927 135 A HA -0.257 4.063 4.320 0.000 0.000 0.220 135 A C 1.735 179.304 177.584 -0.026 0.000 1.185 135 A CA 2.204 54.244 52.037 0.006 0.000 0.639 135 A CB -1.413 17.613 19.000 0.043 0.000 0.820 135 A HN 0.756 nan 8.150 nan 0.000 0.451 136 N N -0.805 117.881 118.700 -0.025 0.000 2.550 136 N HA -0.069 4.671 4.740 0.000 0.000 0.186 136 N C 0.775 176.245 175.510 -0.068 0.000 1.110 136 N CA 1.000 54.031 53.050 -0.032 0.000 0.912 136 N CB -0.153 38.322 38.487 -0.019 0.000 0.968 136 N HN 0.509 nan 8.380 nan 0.000 0.448 137 K N 0.001 120.337 120.400 -0.108 0.000 2.413 137 K HA 0.255 4.575 4.320 0.000 0.000 0.204 137 K C 1.082 177.536 176.600 -0.244 0.000 1.041 137 K CA -0.256 55.943 56.287 -0.147 0.000 1.082 137 K CB 0.702 33.120 32.500 -0.136 0.000 0.871 137 K HN 0.126 nan 8.250 nan 0.000 0.535 138 R N 0.970 121.274 120.500 -0.327 0.000 2.148 138 R HA -0.035 4.305 4.340 0.000 0.000 0.227 138 R C 0.963 176.783 176.300 -0.799 0.000 1.103 138 R CA 0.963 56.656 56.100 -0.679 0.000 0.983 138 R CB 0.142 29.924 30.300 -0.864 0.000 0.874 138 R HN 0.063 nan 8.270 nan 0.000 0.451 139 S N -0.706 114.762 115.700 -0.386 0.000 2.568 139 S HA 0.622 5.092 4.470 0.000 0.000 0.293 139 S C -0.263 174.287 174.600 -0.084 0.000 1.089 139 S CA -0.937 57.162 58.200 -0.169 0.000 0.945 139 S CB 2.230 65.474 63.200 0.074 0.000 1.077 139 S HN 0.001 nan 8.310 nan 0.000 0.485 140 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 62.283 62.300 -0.028 0.000 1.235 140 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556