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 3oh7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.623 32.600 0.037 0.000 1.302 2 K N 1.428 121.850 120.400 0.037 0.000 3.569 2 K HA -0.208 4.112 4.320 -0.000 0.000 0.382 2 K C -0.278 176.353 176.600 0.052 0.000 0.865 2 K CA 1.811 58.121 56.287 0.039 0.000 0.865 2 K CB -0.702 31.820 32.500 0.036 0.000 1.719 2 K HN 0.907 nan 8.250 nan 0.000 0.338 3 E N 0.349 120.580 120.200 0.052 0.000 2.798 3 E HA 0.080 4.430 4.350 -0.000 0.000 0.170 3 E C -0.810 175.825 176.600 0.058 0.000 0.912 3 E CA -0.584 55.858 56.400 0.070 0.000 1.349 3 E CB 0.569 30.316 29.700 0.079 0.000 1.023 3 E HN 0.241 nan 8.360 nan 0.000 0.475 4 V N 2.251 122.186 119.914 0.035 0.000 2.322 4 V HA 0.467 4.587 4.120 -0.000 0.000 0.258 4 V C 0.778 176.869 176.094 -0.004 0.000 1.074 4 V CA 0.076 62.384 62.300 0.013 0.000 0.909 4 V CB 0.191 32.020 31.823 0.010 0.000 1.090 4 V HN 0.461 nan 8.190 nan 0.000 0.486 5 A N 5.333 128.130 122.820 -0.038 0.000 2.311 5 A HA 0.668 4.988 4.320 -0.000 0.000 0.272 5 A C 0.056 177.590 177.584 -0.083 0.000 1.438 5 A CA -0.212 51.778 52.037 -0.078 0.000 0.819 5 A CB 0.497 19.383 19.000 -0.190 0.000 1.336 5 A HN 0.737 nan 8.150 nan 0.000 0.528 6 V N -0.331 119.524 119.914 -0.099 0.000 2.538 6 V HA 0.181 4.301 4.120 -0.000 0.000 0.265 6 V C -0.670 175.434 176.094 0.017 0.000 0.977 6 V CA -0.647 61.634 62.300 -0.032 0.000 0.852 6 V CB 0.139 31.953 31.823 -0.014 0.000 1.058 6 V HN 0.708 nan 8.190 nan 0.000 0.462 7 Y N 3.059 123.283 120.300 -0.127 0.000 3.103 7 Y HA 0.056 4.606 4.550 -0.000 0.000 0.349 7 Y C 0.461 176.315 175.900 -0.076 0.000 1.277 7 Y CA 0.826 58.862 58.100 -0.106 0.000 1.493 7 Y CB 0.470 38.879 38.460 -0.086 0.000 1.290 7 Y HN 0.824 nan 8.280 nan 0.000 0.651 8 Q N 4.857 124.797 119.800 0.234 0.000 2.397 8 Q HA 0.370 4.710 4.340 -0.000 0.000 0.260 8 Q C -0.736 175.133 176.000 -0.219 0.000 1.002 8 Q CA -0.435 55.344 55.803 -0.039 0.000 0.716 8 Q CB -0.169 28.592 28.738 0.039 0.000 1.258 8 Q HN 0.603 nan 8.270 nan 0.000 0.477 9 I N 6.948 127.297 120.570 -0.368 0.000 2.739 9 I HA -0.296 3.874 4.170 -0.000 0.000 0.131 9 I C -1.262 174.736 176.117 -0.199 0.000 0.885 9 I CA -0.081 61.021 61.300 -0.331 0.000 2.776 9 I CB -0.019 37.861 38.000 -0.200 0.000 0.559 9 I HN 0.647 nan 8.210 nan 0.000 0.352 10 P HA -0.136 nan 4.420 nan 0.000 0.208 10 P C 1.143 178.430 177.300 -0.022 0.000 1.195 10 P CA 1.511 64.590 63.100 -0.034 0.000 0.927 10 P CB 0.375 32.095 31.700 0.033 0.000 0.778 11 V N -1.070 118.823 119.914 -0.034 0.000 6.522 11 V HA 0.136 4.256 4.120 -0.000 0.000 0.165 11 V C 2.472 178.540 176.094 -0.043 0.000 1.400 11 V CA -0.344 61.944 62.300 -0.020 0.000 1.067 11 V CB -1.137 30.685 31.823 -0.001 0.000 2.145 11 V HN -0.146 nan 8.190 nan 0.000 0.311 12 L N 1.431 122.633 121.223 -0.034 0.000 2.201 12 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 12 L C 1.301 178.134 176.870 -0.061 0.000 1.105 12 L CA 0.795 55.611 54.840 -0.040 0.000 0.775 12 L CB -0.391 41.652 42.059 -0.026 0.000 0.913 12 L HN 0.608 nan 8.230 nan 0.000 0.440 13 S N -0.500 115.156 115.700 -0.073 0.000 2.549 13 S HA 0.227 4.697 4.470 -0.000 0.000 0.283 13 S C -2.134 172.368 174.600 -0.164 0.000 1.320 13 S CA -1.346 56.795 58.200 -0.099 0.000 1.058 13 S CB 0.609 63.757 63.200 -0.086 0.000 0.882 13 S HN -0.102 nan 8.310 nan 0.000 0.498 14 P HA 0.159 nan 4.420 nan 0.000 0.310 14 P C -0.534 176.602 177.300 -0.273 0.000 1.309 14 P CA -0.464 62.538 63.100 -0.165 0.000 0.753 14 P CB 0.172 31.808 31.700 -0.106 0.000 1.491 15 S N -0.626 114.948 115.700 -0.211 0.000 2.474 15 S HA 0.531 5.001 4.470 -0.000 0.000 0.320 15 S C 0.601 175.140 174.600 -0.102 0.000 1.067 15 S CA -0.682 57.378 58.200 -0.234 0.000 1.127 15 S CB 0.416 63.535 63.200 -0.134 0.000 0.971 15 S HN 0.564 nan 8.310 nan 0.000 0.472 16 G N 2.049 110.831 108.800 -0.030 0.000 2.447 16 G HA2 0.440 4.400 3.960 -0.000 0.000 0.269 16 G HA3 0.440 4.400 3.960 -0.000 0.000 0.269 16 G C -0.275 174.722 174.900 0.163 0.000 1.455 16 G CA -0.613 44.626 45.100 0.232 0.000 1.061 16 G HN 0.628 nan 8.290 nan 0.000 0.545 17 R N -0.935 119.629 120.500 0.108 0.000 2.867 17 R HA 0.201 4.541 4.340 -0.000 0.000 0.288 17 R C 0.064 176.345 176.300 -0.031 0.000 1.360 17 R CA -0.574 55.539 56.100 0.021 0.000 1.042 17 R CB 1.623 31.931 30.300 0.014 0.000 1.287 17 R HN 0.587 nan 8.270 nan 0.000 0.404 18 R N 1.665 122.099 120.500 -0.111 0.000 2.611 18 R HA 0.315 4.655 4.340 -0.000 0.000 0.243 18 R C -0.421 175.836 176.300 -0.073 0.000 1.260 18 R CA -0.025 55.998 56.100 -0.127 0.000 1.095 18 R CB 0.807 30.956 30.300 -0.252 0.000 1.259 18 R HN 0.703 nan 8.270 nan 0.000 0.575 19 E N -0.342 119.849 120.200 -0.016 0.000 2.429 19 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 19 E C -1.495 175.204 176.600 0.165 0.000 1.068 19 E CA -0.875 55.560 56.400 0.059 0.000 0.837 19 E CB 1.367 31.096 29.700 0.047 0.000 1.357 19 E HN 0.334 nan 8.360 nan 0.000 0.455 20 L N 1.132 122.469 121.223 0.190 0.000 2.434 20 L HA 0.472 4.812 4.340 -0.000 0.000 0.255 20 L C -0.354 176.597 176.870 0.134 0.000 1.248 20 L CA 0.624 55.584 54.840 0.200 0.000 0.870 20 L CB 0.744 43.010 42.059 0.346 0.000 1.029 20 L HN 1.067 nan 8.230 nan 0.000 0.514 21 A N 1.432 124.304 122.820 0.088 0.000 6.069 21 A HA -0.182 4.138 4.320 -0.000 0.000 0.278 21 A C 1.477 179.101 177.584 0.067 0.000 2.017 21 A CA 1.181 53.254 52.037 0.059 0.000 0.717 21 A CB -1.437 17.584 19.000 0.035 0.000 1.159 21 A HN 1.663 nan 8.150 nan 0.000 0.378 22 A N -1.159 121.691 122.820 0.050 0.000 2.225 22 A HA 0.078 4.398 4.320 -0.000 0.000 0.215 22 A C 1.175 178.804 177.584 0.075 0.000 1.164 22 A CA 1.985 54.055 52.037 0.055 0.000 0.710 22 A CB -0.753 18.269 19.000 0.038 0.000 0.780 22 A HN 0.738 nan 8.150 nan 0.000 0.473 23 D N -0.710 119.738 120.400 0.080 0.000 2.349 23 D HA 0.115 4.755 4.640 -0.000 0.000 0.224 23 D C 0.592 177.019 176.300 0.212 0.000 1.029 23 D CA 0.248 54.315 54.000 0.111 0.000 0.879 23 D CB 0.320 41.131 40.800 0.018 0.000 0.906 23 D HN 0.263 nan 8.370 nan 0.000 0.528 24 L N 0.138 121.465 121.223 0.173 0.000 2.216 24 L HA 0.342 4.682 4.340 -0.000 0.000 0.260 24 L C -2.260 174.682 176.870 0.120 0.000 1.036 24 L CA -2.191 52.753 54.840 0.173 0.000 0.914 24 L CB 0.883 43.038 42.059 0.160 0.000 1.501 24 L HN -0.384 nan 8.230 nan 0.000 0.485 25 P HA -0.060 nan 4.420 nan 0.000 0.238 25 P C -0.432 176.908 177.300 0.067 0.000 1.090 25 P CA 0.615 63.761 63.100 0.077 0.000 0.944 25 P CB -0.003 31.735 31.700 0.063 0.000 0.881 26 A N 4.563 127.423 122.820 0.067 0.000 3.152 26 A HA 0.343 4.663 4.320 -0.000 0.000 0.206 26 A C -0.025 177.588 177.584 0.049 0.000 2.224 26 A CA 0.233 52.304 52.037 0.056 0.000 1.378 26 A CB 0.392 19.428 19.000 0.059 0.000 1.222 26 A HN 0.390 nan 8.150 nan 0.000 0.419 27 E N 0.212 120.442 120.200 0.050 0.000 2.302 27 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 27 E C -1.737 174.896 176.600 0.056 0.000 0.897 27 E CA -0.583 55.846 56.400 0.048 0.000 0.809 27 E CB 1.673 31.396 29.700 0.040 0.000 1.270 27 E HN 0.509 nan 8.360 nan 0.000 0.410 28 I N 0.372 120.978 120.570 0.060 0.000 2.441 28 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 28 I C 0.164 176.325 176.117 0.074 0.000 1.049 28 I CA -0.459 60.883 61.300 0.069 0.000 1.381 28 I CB 0.312 38.354 38.000 0.070 0.000 1.409 28 I HN 0.269 nan 8.210 nan 0.000 0.523 29 N N 7.611 126.363 118.700 0.088 0.000 2.500 29 N HA 0.330 5.070 4.740 -0.000 0.000 0.236 29 N C -1.940 173.652 175.510 0.137 0.000 1.022 29 N CA -2.141 50.973 53.050 0.107 0.000 0.935 29 N CB 1.197 39.753 38.487 0.115 0.000 1.147 29 N HN 0.333 nan 8.380 nan 0.000 0.512 30 P HA -0.210 nan 4.420 nan 0.000 0.216 30 P C 0.993 178.415 177.300 0.202 0.000 1.167 30 P CA 1.567 64.750 63.100 0.138 0.000 0.914 30 P CB 0.029 31.791 31.700 0.105 0.000 0.793 31 H N -0.803 118.342 119.070 0.124 0.000 2.252 31 H HA -0.171 4.385 4.556 -0.000 0.000 0.292 31 H C 1.983 177.497 175.328 0.310 0.000 1.082 31 H CA 2.047 58.209 56.048 0.190 0.000 1.229 31 H CB -1.095 28.736 29.762 0.114 0.000 1.353 31 H HN -0.074 nan 8.280 nan 0.000 0.488 32 L N -0.563 120.853 121.223 0.322 0.000 2.043 32 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 32 L C 2.010 178.969 176.870 0.149 0.000 1.075 32 L CA 1.125 56.099 54.840 0.222 0.000 0.752 32 L CB -0.383 41.782 42.059 0.176 0.000 0.891 32 L HN 0.309 nan 8.230 nan 0.000 0.432 33 L N -0.936 120.383 121.223 0.160 0.000 2.012 33 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 33 L C 2.229 179.189 176.870 0.151 0.000 1.073 33 L CA 2.208 57.133 54.840 0.141 0.000 0.748 33 L CB -1.701 40.443 42.059 0.143 0.000 0.891 33 L HN 0.637 nan 8.230 nan 0.000 0.431 34 W N 0.846 122.141 121.300 -0.008 0.000 2.342 34 W HA -0.243 4.417 4.660 -0.000 0.000 0.297 34 W C 2.549 179.052 176.519 -0.027 0.000 1.213 34 W CA 1.919 59.248 57.345 -0.027 0.000 1.251 34 W CB -0.103 29.296 29.460 -0.102 0.000 1.136 34 W HN 0.304 nan 8.180 nan 0.000 0.526 35 E N -0.380 119.743 120.200 -0.128 0.000 2.152 35 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 35 E C 1.986 178.465 176.600 -0.203 0.000 0.983 35 E CA 1.589 57.771 56.400 -0.364 0.000 0.818 35 E CB -0.148 29.552 29.700 0.000 0.000 0.758 35 E HN 0.192 nan 8.360 nan 0.000 0.467 36 V N -0.153 119.726 119.914 -0.058 0.000 2.379 36 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 36 V C 2.229 178.402 176.094 0.131 0.000 1.044 36 V CA 1.105 63.450 62.300 0.075 0.000 1.036 36 V CB -0.006 31.868 31.823 0.085 0.000 0.664 36 V HN 0.191 nan 8.190 nan 0.000 0.453 37 V N 1.034 120.951 119.914 0.005 0.000 2.343 37 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 37 V C 2.664 178.663 176.094 -0.158 0.000 1.051 37 V CA 2.531 64.828 62.300 -0.006 0.000 1.036 37 V CB -0.825 31.046 31.823 0.080 0.000 0.654 37 V HN 0.685 nan 8.190 nan 0.000 0.451 38 R N -0.478 119.804 120.500 -0.363 0.000 2.120 38 R HA -0.244 4.096 4.340 -0.000 0.000 0.234 38 R C 2.035 178.275 176.300 -0.100 0.000 1.123 38 R CA 2.148 58.027 56.100 -0.368 0.000 0.975 38 R CB -0.771 29.032 30.300 -0.827 0.000 0.866 38 R HN 0.614 nan 8.270 nan 0.000 0.446 39 W N 1.443 122.608 121.300 -0.226 0.000 2.381 39 W HA -0.066 4.594 4.660 -0.000 0.000 0.301 39 W C 1.769 178.079 176.519 -0.349 0.000 1.205 39 W CA 1.611 58.764 57.345 -0.321 0.000 1.285 39 W CB -0.084 29.205 29.460 -0.286 0.000 1.133 39 W HN 0.178 nan 8.180 nan 0.000 0.521 40 Q N 0.199 119.769 119.800 -0.385 0.000 2.046 40 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 40 Q C 2.297 177.969 176.000 -0.548 0.000 0.975 40 Q CA 1.985 57.417 55.803 -0.619 0.000 0.836 40 Q CB -0.674 27.869 28.738 -0.324 0.000 0.896 40 Q HN 0.382 nan 8.270 nan 0.000 0.428 41 L N 0.074 121.036 121.223 -0.435 0.000 2.217 41 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 41 L C 2.413 179.097 176.870 -0.311 0.000 1.107 41 L CA 0.596 55.197 54.840 -0.399 0.000 0.783 41 L CB -0.495 41.356 42.059 -0.346 0.000 0.919 41 L HN 0.188 nan 8.230 nan 0.000 0.442 42 A N 1.572 124.223 122.820 -0.282 0.000 1.872 42 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 42 A C 2.304 179.753 177.584 -0.226 0.000 1.187 42 A CA 1.655 53.590 52.037 -0.170 0.000 0.614 42 A CB -0.306 18.695 19.000 0.002 0.000 0.826 42 A HN 0.485 nan 8.150 nan 0.000 0.442 43 K N 0.465 120.605 120.400 -0.434 0.000 2.283 43 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 43 K C 1.827 178.253 176.600 -0.290 0.000 1.048 43 K CA 1.283 57.330 56.287 -0.401 0.000 0.948 43 K CB -0.311 31.789 32.500 -0.666 0.000 0.742 43 K HN 0.596 nan 8.250 nan 0.000 0.458 44 R N 1.513 121.825 120.500 -0.313 0.000 2.276 44 R HA 0.063 4.403 4.340 -0.000 0.000 0.203 44 R C 0.316 176.507 176.300 -0.181 0.000 1.017 44 R CA -0.109 55.846 56.100 -0.242 0.000 1.010 44 R CB -0.222 29.920 30.300 -0.264 0.000 0.900 44 R HN 0.036 nan 8.270 nan 0.000 0.469 45 R N 1.071 121.463 120.500 -0.180 0.000 2.811 45 R HA 0.051 4.391 4.340 -0.000 0.000 0.265 45 R C 0.938 177.186 176.300 -0.087 0.000 1.026 45 R CA 0.127 56.126 56.100 -0.170 0.000 1.142 45 R CB 0.485 30.617 30.300 -0.279 0.000 1.027 45 R HN 0.243 nan 8.270 nan 0.000 0.465 46 R N 0.688 121.142 120.500 -0.077 0.000 2.146 46 R HA 0.069 4.409 4.340 -0.000 0.000 0.206 46 R C 0.578 176.898 176.300 0.034 0.000 1.049 46 R CA 0.676 56.761 56.100 -0.026 0.000 1.029 46 R CB 0.231 30.509 30.300 -0.037 0.000 0.949 46 R HN 0.973 nan 8.270 nan 0.000 0.471 47 G N 1.934 110.766 108.800 0.054 0.000 2.370 47 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.295 47 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.295 47 G C 0.359 175.318 174.900 0.099 0.000 1.045 47 G CA 0.706 45.912 45.100 0.177 0.000 1.199 47 G HN 0.455 nan 8.290 nan 0.000 0.513 48 T N -3.308 111.281 114.554 0.058 0.000 3.091 48 T HA 0.633 4.983 4.350 -0.000 0.000 0.277 48 T C 1.068 175.790 174.700 0.035 0.000 0.996 48 T CA 0.947 63.068 62.100 0.035 0.000 0.897 48 T CB 0.990 69.865 68.868 0.013 0.000 1.109 48 T HN 1.725 nan 8.240 nan 0.000 0.534 49 A N 2.032 124.883 122.820 0.051 0.000 2.457 49 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 49 A C 0.568 178.182 177.584 0.050 0.000 1.288 49 A CA -0.444 51.621 52.037 0.046 0.000 0.956 49 A CB -0.245 18.788 19.000 0.054 0.000 1.135 49 A HN 0.491 nan 8.150 nan 0.000 0.535 50 S N 2.409 118.130 115.700 0.036 0.000 2.621 50 S HA 0.894 5.364 4.470 -0.000 0.000 0.302 50 S C 0.084 174.702 174.600 0.030 0.000 1.093 50 S CA 0.294 58.514 58.200 0.033 0.000 1.017 50 S CB 1.582 64.797 63.200 0.024 0.000 1.077 50 S HN 1.428 nan 8.310 nan 0.000 0.517 51 T N 0.234 114.806 114.554 0.030 0.000 2.754 51 T HA 0.637 4.987 4.350 -0.000 0.000 0.296 51 T C -1.574 173.139 174.700 0.021 0.000 1.205 51 T CA -0.967 61.149 62.100 0.027 0.000 1.009 51 T CB 1.138 70.027 68.868 0.034 0.000 1.368 51 T HN 0.549 nan 8.240 nan 0.000 0.509 52 K N 1.111 121.522 120.400 0.018 0.000 2.394 52 K HA 0.603 4.923 4.320 -0.000 0.000 0.260 52 K C -0.056 176.550 176.600 0.010 0.000 0.967 52 K CA -0.357 55.938 56.287 0.014 0.000 0.855 52 K CB 1.527 34.036 32.500 0.015 0.000 1.101 52 K HN 0.723 nan 8.250 nan 0.000 0.433 53 T N 1.703 116.258 114.554 0.003 0.000 2.855 53 T HA -0.047 4.303 4.350 -0.000 0.000 0.322 53 T C 1.447 176.147 174.700 -0.001 0.000 1.088 53 T CA 0.119 62.212 62.100 -0.012 0.000 1.104 53 T CB 0.360 69.221 68.868 -0.011 0.000 0.996 53 T HN 0.673 nan 8.240 nan 0.000 0.549 54 R N 1.393 121.885 120.500 -0.013 0.000 2.261 54 R HA -0.059 4.281 4.340 -0.000 0.000 0.236 54 R C 2.079 178.391 176.300 0.020 0.000 1.141 54 R CA 1.624 57.730 56.100 0.009 0.000 1.001 54 R CB -0.587 29.708 30.300 -0.008 0.000 0.866 54 R HN 0.617 nan 8.270 nan 0.000 0.468 55 G N 0.950 109.755 108.800 0.008 0.000 2.441 55 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 55 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 55 G C 1.096 176.003 174.900 0.012 0.000 1.164 55 G CA 0.021 45.127 45.100 0.010 0.000 0.811 55 G HN 0.309 nan 8.290 nan 0.000 0.535 56 E N -0.451 119.754 120.200 0.009 0.000 2.463 56 E HA 0.066 4.416 4.350 -0.000 0.000 0.201 56 E C 0.681 177.281 176.600 0.000 0.000 1.045 56 E CA -0.205 56.197 56.400 0.003 0.000 0.872 56 E CB 0.091 29.794 29.700 0.004 0.000 0.797 56 E HN 0.175 nan 8.360 nan 0.000 0.538 57 V N -0.292 119.633 119.914 0.019 0.000 2.863 57 V HA 0.239 4.359 4.120 -0.000 0.000 0.307 57 V C 0.998 177.071 176.094 -0.035 0.000 1.061 57 V CA 0.308 62.622 62.300 0.024 0.000 1.024 57 V CB 1.653 33.553 31.823 0.130 0.000 1.049 57 V HN 0.193 nan 8.190 nan 0.000 0.471 58 A N 3.239 125.948 122.820 -0.185 0.000 2.239 58 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 58 A C 0.526 177.905 177.584 -0.341 0.000 1.171 58 A CA 0.607 52.467 52.037 -0.296 0.000 0.768 58 A CB -0.495 18.273 19.000 -0.386 0.000 0.790 58 A HN 0.726 nan 8.150 nan 0.000 0.478 59 Y N -0.992 119.279 120.300 -0.049 0.000 2.356 59 Y HA 0.442 4.992 4.550 -0.000 0.000 0.341 59 Y C 1.427 177.294 175.900 -0.055 0.000 1.343 59 Y CA 0.013 58.075 58.100 -0.062 0.000 1.570 59 Y CB 0.224 38.630 38.460 -0.091 0.000 1.558 59 Y HN 0.076 nan 8.280 nan 0.000 0.557 60 S N -0.941 114.846 115.700 0.145 0.000 2.632 60 S HA 0.467 4.937 4.470 -0.000 0.000 0.267 60 S C 0.982 175.601 174.600 0.032 0.000 1.193 60 S CA 0.006 58.238 58.200 0.053 0.000 1.003 60 S CB 0.284 63.502 63.200 0.029 0.000 1.073 60 S HN 0.877 nan 8.310 nan 0.000 0.553 61 G N -0.077 108.727 108.800 0.006 0.000 3.342 61 G HA2 0.181 4.141 3.960 -0.000 0.000 0.252 61 G HA3 0.181 4.141 3.960 -0.000 0.000 0.252 61 G C 0.222 175.110 174.900 -0.019 0.000 1.011 61 G CA -0.433 44.663 45.100 -0.007 0.000 0.869 61 G HN 0.672 nan 8.290 nan 0.000 0.514 62 R N 1.500 121.988 120.500 -0.020 0.000 2.566 62 R HA 0.008 4.348 4.340 -0.000 0.000 0.273 62 R C 0.008 176.280 176.300 -0.047 0.000 0.981 62 R CA 0.262 56.348 56.100 -0.023 0.000 1.091 62 R CB 0.360 30.648 30.300 -0.019 0.000 0.924 62 R HN 0.137 nan 8.270 nan 0.000 0.411 63 K N 5.755 126.135 120.400 -0.033 0.000 2.276 63 K HA 0.058 4.378 4.320 -0.000 0.000 0.285 63 K C 1.506 178.064 176.600 -0.070 0.000 1.062 63 K CA -0.305 55.950 56.287 -0.053 0.000 0.918 63 K CB 0.586 33.077 32.500 -0.016 0.000 1.055 63 K HN 0.707 nan 8.250 nan 0.000 0.477 64 I N 1.401 121.854 120.570 -0.194 0.000 2.394 64 I HA 0.029 4.199 4.170 -0.000 0.000 0.251 64 I C -0.146 175.975 176.117 0.007 0.000 1.136 64 I CA 0.283 61.438 61.300 -0.242 0.000 1.425 64 I CB -0.051 37.613 38.000 -0.560 0.000 1.079 64 I HN 0.343 nan 8.210 nan 0.000 0.425 65 W N 0.234 121.578 121.300 0.074 0.000 3.032 65 W HA 0.406 5.066 4.660 -0.000 0.000 0.335 65 W C -2.004 174.546 176.519 0.051 0.000 1.154 65 W CA -2.618 54.765 57.345 0.064 0.000 1.204 65 W CB -0.348 29.159 29.460 0.079 0.000 1.416 65 W HN -0.339 nan 8.180 nan 0.000 0.521 66 P HA -0.364 nan 4.420 nan 0.000 0.222 66 P C 1.194 178.589 177.300 0.159 0.000 1.152 66 P CA 3.517 66.731 63.100 0.189 0.000 0.838 66 P CB 0.265 32.066 31.700 0.168 0.000 0.771 67 Q N -3.144 116.776 119.800 0.201 0.000 2.261 67 Q HA -0.333 4.007 4.340 -0.000 0.000 0.155 67 Q C 1.097 177.118 176.000 0.036 0.000 0.598 67 Q CA 2.328 58.199 55.803 0.113 0.000 1.376 67 Q CB -1.904 26.870 28.738 0.061 0.000 1.356 67 Q HN 0.301 nan 8.270 nan 0.000 0.947 68 K N -1.858 118.553 120.400 0.018 0.000 2.538 68 K HA 0.278 4.598 4.320 -0.000 0.000 0.215 68 K C -0.015 176.311 176.600 -0.457 0.000 1.345 68 K CA 0.707 56.885 56.287 -0.181 0.000 0.985 68 K CB 0.602 33.008 32.500 -0.157 0.000 1.116 68 K HN 0.498 nan 8.250 nan 0.000 0.582 69 H N -1.049 118.037 119.070 0.027 0.000 2.777 69 H HA 0.219 4.775 4.556 -0.000 0.000 0.244 69 H C 0.378 175.692 175.328 -0.023 0.000 1.185 69 H CA 0.040 56.090 56.048 0.002 0.000 0.945 69 H CB 1.081 30.843 29.762 0.000 0.000 1.994 69 H HN 0.001 nan 8.280 nan 0.000 0.638 70 T N -0.818 113.753 114.554 0.028 0.000 2.708 70 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 70 T C 2.136 176.775 174.700 -0.101 0.000 1.037 70 T CA 1.557 63.610 62.100 -0.079 0.000 1.146 70 T CB -0.328 68.431 68.868 -0.182 0.000 0.865 70 T HN 0.695 nan 8.240 nan 0.000 0.435 71 G N 1.220 109.974 108.800 -0.077 0.000 2.157 71 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.239 71 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.239 71 G C 0.273 175.107 174.900 -0.111 0.000 0.982 71 G CA -0.215 44.840 45.100 -0.074 0.000 0.650 71 G HN 0.398 nan 8.290 nan 0.000 0.527 72 R N 0.164 120.559 120.500 -0.175 0.000 2.700 72 R HA 0.774 5.114 4.340 -0.000 0.000 0.253 72 R C 0.810 177.134 176.300 0.040 0.000 1.091 72 R CA 0.041 56.036 56.100 -0.177 0.000 1.104 72 R CB 0.867 30.744 30.300 -0.705 0.000 1.202 72 R HN 0.555 nan 8.270 nan 0.000 0.532 73 A N 1.741 124.660 122.820 0.164 0.000 2.406 73 A HA 0.124 4.444 4.320 -0.000 0.000 0.243 73 A C 0.387 177.907 177.584 -0.106 0.000 1.082 73 A CA -0.233 51.805 52.037 0.002 0.000 0.786 73 A CB 0.213 19.153 19.000 -0.100 0.000 1.029 73 A HN 0.679 nan 8.150 nan 0.000 0.495 74 R N 2.150 122.495 120.500 -0.259 0.000 2.389 74 R HA 0.329 4.669 4.340 -0.000 0.000 0.295 74 R C -1.302 174.718 176.300 -0.466 0.000 1.075 74 R CA 0.255 56.235 56.100 -0.199 0.000 1.005 74 R CB 0.213 30.448 30.300 -0.108 0.000 0.987 74 R HN 0.787 nan 8.270 nan 0.000 0.452 75 H N 1.102 120.120 119.070 -0.087 0.000 2.980 75 H HA 0.406 4.962 4.556 -0.000 0.000 0.367 75 H C 0.058 175.290 175.328 -0.160 0.000 1.206 75 H CA -0.183 55.742 56.048 -0.205 0.000 1.126 75 H CB 2.092 31.585 29.762 -0.449 0.000 1.838 75 H HN 0.817 nan 8.280 nan 0.000 0.552 76 G N 0.099 108.935 108.800 0.060 0.000 3.434 76 G HA2 0.082 4.042 3.960 -0.000 0.000 0.192 76 G HA3 0.082 4.042 3.960 -0.000 0.000 0.192 76 G C -0.110 174.763 174.900 -0.045 0.000 1.704 76 G CA -0.299 44.802 45.100 0.001 0.000 0.936 76 G HN 0.705 nan 8.290 nan 0.000 0.623 77 D N 0.174 120.551 120.400 -0.039 0.000 2.348 77 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 77 D C 1.374 177.582 176.300 -0.153 0.000 1.110 77 D CA -0.565 53.371 54.000 -0.107 0.000 0.967 77 D CB 1.756 42.516 40.800 -0.066 0.000 1.139 77 D HN 0.356 nan 8.370 nan 0.000 0.466 78 I N -1.954 118.365 120.570 -0.419 0.000 3.646 78 I HA 0.141 4.311 4.170 -0.000 0.000 0.301 78 I C 1.351 177.181 176.117 -0.479 0.000 1.276 78 I CA 0.140 60.933 61.300 -0.845 0.000 1.254 78 I CB -0.953 36.286 38.000 -1.267 0.000 1.020 78 I HN 0.478 nan 8.210 nan 0.000 0.473 79 G N 1.440 110.120 108.800 -0.200 0.000 2.408 79 G HA2 0.086 4.046 3.960 -0.000 0.000 0.215 79 G HA3 0.086 4.046 3.960 -0.000 0.000 0.215 79 G C 0.997 175.913 174.900 0.026 0.000 1.156 79 G CA 0.455 45.528 45.100 -0.045 0.000 0.793 79 G HN 0.629 nan 8.290 nan 0.000 0.535 80 A N 1.654 124.515 122.820 0.069 0.000 2.584 80 A HA 0.308 4.628 4.320 -0.000 0.000 0.239 80 A C -0.263 177.352 177.584 0.051 0.000 1.043 80 A CA -0.134 51.936 52.037 0.056 0.000 0.756 80 A CB 0.333 19.365 19.000 0.054 0.000 0.963 80 A HN 0.250 nan 8.150 nan 0.000 0.511 81 P HA -0.170 nan 4.420 nan 0.000 0.229 81 P C 0.942 178.210 177.300 -0.053 0.000 1.150 81 P CA 1.102 64.188 63.100 -0.024 0.000 0.765 81 P CB -0.374 31.290 31.700 -0.060 0.000 0.783 82 I N -6.952 113.541 120.570 -0.128 0.000 3.528 82 I HA 0.068 4.238 4.170 -0.000 0.000 0.298 82 I C 1.360 177.314 176.117 -0.271 0.000 1.281 82 I CA 0.615 61.783 61.300 -0.220 0.000 1.269 82 I CB -1.145 36.665 38.000 -0.316 0.000 1.013 82 I HN -0.212 nan 8.210 nan 0.000 0.512 83 F N 0.144 120.023 119.950 -0.117 0.000 2.727 83 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 83 F C 1.556 177.279 175.800 -0.128 0.000 1.107 83 F CA 0.055 57.957 58.000 -0.163 0.000 1.277 83 F CB 0.846 39.699 39.000 -0.245 0.000 1.079 83 F HN -0.044 nan 8.300 nan 0.000 0.594 84 V N -0.176 119.804 119.914 0.110 0.000 0.621 84 V HA -0.418 3.702 4.120 -0.000 0.000 0.092 84 V C 2.182 178.303 176.094 0.045 0.000 1.583 84 V CA 1.228 63.568 62.300 0.066 0.000 3.311 84 V CB -2.176 29.686 31.823 0.065 0.000 0.582 84 V HN 0.323 nan 8.190 nan 0.000 0.594 85 G N 2.174 110.967 108.800 -0.011 0.000 2.656 85 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.223 85 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.223 85 G C 0.936 175.832 174.900 -0.006 0.000 1.130 85 G CA 1.780 46.829 45.100 -0.085 0.000 0.758 85 G HN 1.928 nan 8.290 nan 0.000 0.608 86 G N -0.161 108.636 108.800 -0.006 0.000 2.905 86 G HA2 0.415 4.375 3.960 -0.000 0.000 0.233 86 G HA3 0.415 4.375 3.960 -0.000 0.000 0.233 86 G C 0.649 175.594 174.900 0.075 0.000 1.243 86 G CA 0.212 45.340 45.100 0.045 0.000 0.856 86 G HN 0.705 nan 8.290 nan 0.000 0.594 87 G N -1.643 107.192 108.800 0.058 0.000 2.476 87 G HA2 0.464 4.424 3.960 -0.000 0.000 0.286 87 G HA3 0.464 4.424 3.960 -0.000 0.000 0.286 87 G C -0.165 174.739 174.900 0.007 0.000 1.177 87 G CA -0.436 44.689 45.100 0.041 0.000 0.870 87 G HN 0.735 nan 8.290 nan 0.000 0.528 88 V N 0.737 120.651 119.914 0.001 0.000 2.881 88 V HA 0.203 4.323 4.120 -0.000 0.000 0.303 88 V C 1.082 177.139 176.094 -0.063 0.000 1.070 88 V CA -0.237 62.056 62.300 -0.012 0.000 1.074 88 V CB 1.548 33.376 31.823 0.008 0.000 1.012 88 V HN 0.528 nan 8.190 nan 0.000 0.482 89 V N 4.417 124.276 119.914 -0.091 0.000 3.541 89 V HA 0.128 4.248 4.120 -0.000 0.000 0.147 89 V C 0.470 176.423 176.094 -0.234 0.000 1.193 89 V CA 0.191 62.348 62.300 -0.238 0.000 1.426 89 V CB -0.240 31.425 31.823 -0.262 0.000 1.157 89 V HN 0.733 nan 8.190 nan 0.000 0.420 90 F N 2.066 122.024 119.950 0.014 0.000 2.626 90 F HA 0.376 4.903 4.527 -0.000 0.000 0.374 90 F C 1.189 177.000 175.800 0.018 0.000 1.184 90 F CA -0.289 57.720 58.000 0.014 0.000 1.339 90 F CB -1.259 37.748 39.000 0.012 0.000 1.730 90 F HN 0.294 nan 8.300 nan 0.000 0.650 91 G N 2.064 110.939 108.800 0.125 0.000 2.664 91 G HA2 0.263 4.223 3.960 -0.000 0.000 0.242 91 G HA3 0.263 4.223 3.960 -0.000 0.000 0.242 91 G C -2.274 172.689 174.900 0.104 0.000 1.225 91 G CA -0.993 44.164 45.100 0.094 0.000 0.849 91 G HN 0.170 nan 8.290 nan 0.000 0.581 92 P HA 0.277 nan 4.420 nan 0.000 0.271 92 P C -0.677 176.665 177.300 0.069 0.000 1.218 92 P CA -0.148 63.002 63.100 0.083 0.000 0.780 92 P CB 1.276 33.026 31.700 0.083 0.000 0.901 93 K N 1.868 122.306 120.400 0.063 0.000 2.340 93 K HA 0.479 4.799 4.320 -0.000 0.000 0.244 93 K C -2.425 174.203 176.600 0.047 0.000 0.973 93 K CA -2.338 53.977 56.287 0.048 0.000 0.828 93 K CB 0.974 33.498 32.500 0.039 0.000 1.226 93 K HN 0.332 nan 8.250 nan 0.000 0.437 94 P HA 0.053 nan 4.420 nan 0.000 0.264 94 P C -0.536 176.780 177.300 0.027 0.000 1.193 94 P CA 0.243 63.370 63.100 0.045 0.000 0.763 94 P CB 0.435 32.153 31.700 0.030 0.000 0.810 95 R N 0.692 121.215 120.500 0.038 0.000 2.781 95 R HA 0.596 4.936 4.340 -0.000 0.000 0.269 95 R C -1.459 174.828 176.300 -0.022 0.000 1.025 95 R CA -0.963 55.110 56.100 -0.044 0.000 0.914 95 R CB 0.819 31.021 30.300 -0.163 0.000 1.236 95 R HN 0.159 nan 8.270 nan 0.000 0.465 96 D N 0.877 121.221 120.400 -0.093 0.000 2.460 96 D HA 0.204 4.844 4.640 -0.000 0.000 0.232 96 D C -0.534 175.741 176.300 -0.042 0.000 1.079 96 D CA -0.532 53.463 54.000 -0.008 0.000 0.864 96 D CB 0.553 41.348 40.800 -0.008 0.000 1.048 96 D HN 0.620 nan 8.370 nan 0.000 0.523 97 Y N 1.474 121.776 120.300 0.005 0.000 2.578 97 Y HA -0.018 4.532 4.550 -0.000 0.000 0.297 97 Y C 1.602 177.541 175.900 0.066 0.000 1.176 97 Y CA -0.097 58.025 58.100 0.035 0.000 1.315 97 Y CB 0.129 38.594 38.460 0.008 0.000 1.031 97 Y HN 0.278 nan 8.280 nan 0.000 0.524 98 S N 0.568 116.339 115.700 0.118 0.000 2.585 98 S HA 0.393 4.863 4.470 -0.000 0.000 0.273 98 S C -0.756 173.947 174.600 0.171 0.000 1.339 98 S CA -0.459 57.748 58.200 0.011 0.000 1.028 98 S CB 0.419 63.590 63.200 -0.048 0.000 0.906 98 S HN 0.331 nan 8.310 nan 0.000 0.528 99 Y N -2.500 117.881 120.300 0.135 0.000 2.592 99 Y HA 0.560 5.110 4.550 -0.000 0.000 0.334 99 Y C -0.788 175.309 175.900 0.328 0.000 1.136 99 Y CA -1.229 56.980 58.100 0.182 0.000 1.042 99 Y CB 0.514 39.066 38.460 0.153 0.000 1.325 99 Y HN 0.510 nan 8.280 nan 0.000 0.457 100 T N 4.594 119.364 114.554 0.360 0.000 2.987 100 T HA 0.223 4.573 4.350 -0.000 0.000 0.288 100 T C -0.379 174.371 174.700 0.084 0.000 0.981 100 T CA -0.199 62.035 62.100 0.222 0.000 1.031 100 T CB -0.351 68.592 68.868 0.125 0.000 0.976 100 T HN 0.598 nan 8.240 nan 0.000 0.612 101 L N 6.412 127.478 121.223 -0.262 0.000 2.433 101 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 101 L C -2.214 174.388 176.870 -0.446 0.000 1.128 101 L CA -2.209 52.314 54.840 -0.528 0.000 0.875 101 L CB -0.138 41.082 42.059 -1.399 0.000 1.171 101 L HN 0.247 nan 8.230 nan 0.000 0.463 102 P HA -0.173 nan 4.420 nan 0.000 0.247 102 P C 0.285 177.465 177.300 -0.200 0.000 1.103 102 P CA 0.692 63.700 63.100 -0.153 0.000 0.797 102 P CB 0.136 31.778 31.700 -0.098 0.000 0.710 103 K N 3.317 123.622 120.400 -0.160 0.000 2.071 103 K HA -0.288 4.032 4.320 -0.000 0.000 0.217 103 K C 1.822 178.351 176.600 -0.118 0.000 1.054 103 K CA 2.047 58.251 56.287 -0.140 0.000 0.937 103 K CB -0.233 32.220 32.500 -0.078 0.000 0.719 103 K HN 0.343 nan 8.250 nan 0.000 0.454 104 K N 0.499 120.849 120.400 -0.085 0.000 2.034 104 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 104 K C 2.050 178.609 176.600 -0.067 0.000 1.051 104 K CA 2.008 58.258 56.287 -0.062 0.000 0.931 104 K CB -0.290 32.184 32.500 -0.044 0.000 0.715 104 K HN -0.020 nan 8.250 nan 0.000 0.446 105 V N 1.708 121.569 119.914 -0.089 0.000 2.287 105 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 105 V C 2.241 178.273 176.094 -0.104 0.000 1.053 105 V CA 1.939 64.190 62.300 -0.083 0.000 1.027 105 V CB -0.651 31.111 31.823 -0.101 0.000 0.646 105 V HN 0.357 nan 8.190 nan 0.000 0.447 106 R N 0.422 120.808 120.500 -0.191 0.000 2.122 106 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 106 R C 2.311 178.584 176.300 -0.046 0.000 1.129 106 R CA 1.593 57.598 56.100 -0.159 0.000 0.925 106 R CB -0.868 29.293 30.300 -0.232 0.000 0.850 106 R HN 0.411 nan 8.270 nan 0.000 0.431 107 K N 1.286 121.660 120.400 -0.043 0.000 2.000 107 K HA -0.157 4.163 4.320 -0.000 0.000 0.218 107 K C 1.948 178.555 176.600 0.011 0.000 1.053 107 K CA 1.363 57.643 56.287 -0.012 0.000 0.946 107 K CB -0.472 32.009 32.500 -0.031 0.000 0.723 107 K HN 0.112 nan 8.250 nan 0.000 0.446 108 K N -0.025 120.376 120.400 0.001 0.000 2.052 108 K HA -0.176 4.144 4.320 -0.000 0.000 0.215 108 K C 2.282 178.911 176.600 0.049 0.000 1.053 108 K CA 1.870 58.171 56.287 0.023 0.000 0.934 108 K CB -1.215 31.297 32.500 0.020 0.000 0.717 108 K HN 0.464 nan 8.250 nan 0.000 0.450 109 G N 1.391 110.216 108.800 0.042 0.000 2.459 109 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 109 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 109 G C 1.727 176.678 174.900 0.085 0.000 1.183 109 G CA 0.828 45.966 45.100 0.063 0.000 0.776 109 G HN 0.267 nan 8.290 nan 0.000 0.552 110 L N 0.575 121.854 121.223 0.093 0.000 1.989 110 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 110 L C 3.332 180.310 176.870 0.181 0.000 1.071 110 L CA 1.653 56.570 54.840 0.128 0.000 0.749 110 L CB -0.420 41.735 42.059 0.160 0.000 0.890 110 L HN 0.318 nan 8.230 nan 0.000 0.431 111 A N -0.279 122.662 122.820 0.202 0.000 1.852 111 A HA -0.373 3.947 4.320 -0.000 0.000 0.217 111 A C 2.267 179.950 177.584 0.166 0.000 1.215 111 A CA 2.557 54.727 52.037 0.221 0.000 0.641 111 A CB -0.932 18.134 19.000 0.111 0.000 0.838 111 A HN 0.513 nan 8.150 nan 0.000 0.450 112 M N -0.792 118.877 119.600 0.114 0.000 2.116 112 M HA -0.306 4.174 4.480 -0.000 0.000 0.255 112 M C 2.297 178.653 176.300 0.093 0.000 1.075 112 M CA 1.968 57.326 55.300 0.097 0.000 1.087 112 M CB -0.336 32.316 32.600 0.086 0.000 1.340 112 M HN 0.562 nan 8.290 nan 0.000 0.402 113 A N -0.847 122.025 122.820 0.087 0.000 1.832 113 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 113 A C 2.045 179.657 177.584 0.047 0.000 1.200 113 A CA 1.873 53.947 52.037 0.062 0.000 0.610 113 A CB -1.164 17.866 19.000 0.050 0.000 0.842 113 A HN 0.317 nan 8.150 nan 0.000 0.444 114 V N 0.185 120.113 119.914 0.024 0.000 2.231 114 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 114 V C 3.057 179.207 176.094 0.093 0.000 1.054 114 V CA 2.313 64.612 62.300 -0.002 0.000 1.015 114 V CB -1.618 30.129 31.823 -0.127 0.000 0.638 114 V HN 0.692 nan 8.190 nan 0.000 0.444 115 A N 0.390 123.296 122.820 0.144 0.000 1.883 115 A HA -0.457 3.863 4.320 -0.000 0.000 0.222 115 A C 2.043 179.686 177.584 0.099 0.000 1.339 115 A CA 2.975 55.095 52.037 0.138 0.000 0.692 115 A CB -1.240 17.836 19.000 0.126 0.000 0.845 115 A HN 0.667 nan 8.150 nan 0.000 0.467 116 D N -1.215 119.234 120.400 0.082 0.000 2.137 116 D HA -0.245 4.395 4.640 -0.000 0.000 0.189 116 D C 2.047 178.383 176.300 0.060 0.000 0.998 116 D CA 2.106 56.146 54.000 0.066 0.000 0.839 116 D CB -0.291 40.546 40.800 0.060 0.000 0.962 116 D HN 0.257 nan 8.370 nan 0.000 0.446 117 R N 0.109 120.642 120.500 0.054 0.000 2.154 117 R HA -0.069 4.271 4.340 -0.000 0.000 0.248 117 R C 2.051 178.385 176.300 0.055 0.000 1.155 117 R CA 1.769 57.898 56.100 0.048 0.000 0.979 117 R CB -0.976 29.346 30.300 0.038 0.000 0.869 117 R HN 0.305 nan 8.270 nan 0.000 0.452 118 A N -0.245 122.618 122.820 0.072 0.000 1.874 118 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 118 A C 2.104 179.725 177.584 0.063 0.000 1.189 118 A CA 1.197 53.280 52.037 0.077 0.000 0.615 118 A CB -0.488 18.582 19.000 0.117 0.000 0.830 118 A HN 0.343 nan 8.150 nan 0.000 0.443 119 R N -0.000 120.538 120.500 0.064 0.000 2.341 119 R HA -0.099 4.241 4.340 -0.000 0.000 0.213 119 R C 1.174 177.499 176.300 0.041 0.000 1.082 119 R CA 1.369 57.501 56.100 0.053 0.000 1.017 119 R CB -0.132 30.200 30.300 0.054 0.000 0.860 119 R HN 0.677 nan 8.270 nan 0.000 0.473 120 E N -1.415 118.810 120.200 0.041 0.000 2.364 120 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 120 E C 0.589 177.206 176.600 0.028 0.000 0.990 120 E CA 0.470 56.890 56.400 0.033 0.000 0.886 120 E CB 0.771 30.491 29.700 0.033 0.000 0.866 120 E HN 0.505 nan 8.360 nan 0.000 0.493 121 G N 1.980 110.799 108.800 0.031 0.000 2.140 121 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.211 121 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.211 121 G C 0.702 175.619 174.900 0.028 0.000 1.013 121 G CA 0.242 45.357 45.100 0.025 0.000 0.705 121 G HN -0.005 nan 8.290 nan 0.000 0.508 122 K N -0.986 119.435 120.400 0.036 0.000 2.380 122 K HA 0.329 4.649 4.320 -0.000 0.000 0.198 122 K C 0.911 177.543 176.600 0.053 0.000 1.070 122 K CA -0.307 56.006 56.287 0.044 0.000 1.040 122 K CB 0.407 32.933 32.500 0.044 0.000 0.903 122 K HN 0.522 nan 8.250 nan 0.000 0.549 123 L N 2.224 123.477 121.223 0.049 0.000 2.360 123 L HA 0.353 4.693 4.340 -0.000 0.000 0.276 123 L C -0.804 176.088 176.870 0.036 0.000 1.121 123 L CA -0.581 54.291 54.840 0.053 0.000 0.845 123 L CB 0.372 42.470 42.059 0.064 0.000 1.143 123 L HN -0.044 nan 8.230 nan 0.000 0.452 124 L N 6.268 127.522 121.223 0.050 0.000 2.409 124 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 124 L C -1.493 175.399 176.870 0.036 0.000 0.980 124 L CA -0.419 54.446 54.840 0.041 0.000 0.826 124 L CB 1.778 43.885 42.059 0.080 0.000 1.268 124 L HN 0.540 nan 8.230 nan 0.000 0.407 125 L N 6.488 127.691 121.223 -0.034 0.000 2.255 125 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 125 L C 0.415 177.305 176.870 0.033 0.000 1.046 125 L CA -0.883 53.926 54.840 -0.051 0.000 0.816 125 L CB 1.112 43.024 42.059 -0.246 0.000 1.197 125 L HN 0.584 nan 8.230 nan 0.000 0.427 126 V N 0.100 120.045 119.914 0.052 0.000 3.556 126 V HA 0.565 4.685 4.120 -0.000 0.000 0.292 126 V C 0.219 176.261 176.094 -0.085 0.000 1.030 126 V CA 0.001 62.314 62.300 0.021 0.000 1.009 126 V CB 1.939 33.772 31.823 0.017 0.000 1.242 126 V HN 0.802 nan 8.190 nan 0.000 0.431 127 E N -0.069 120.029 120.200 -0.170 0.000 3.091 127 E HA 0.293 4.643 4.350 -0.000 0.000 0.264 127 E C 0.776 177.251 176.600 -0.207 0.000 1.170 127 E CA 0.444 56.764 56.400 -0.133 0.000 1.898 127 E CB -0.453 29.308 29.700 0.101 0.000 2.460 127 E HN 1.238 nan 8.360 nan 0.000 1.009 128 A N 1.996 124.794 122.820 -0.037 0.000 2.500 128 A HA 0.340 4.660 4.320 -0.000 0.000 0.285 128 A C -0.854 176.858 177.584 0.213 0.000 1.183 128 A CA 0.225 52.338 52.037 0.126 0.000 0.851 128 A CB -0.953 18.176 19.000 0.214 0.000 1.091 128 A HN 0.146 nan 8.150 nan 0.000 0.521 129 F N 2.493 122.500 119.950 0.096 0.000 2.359 129 F HA 0.439 4.966 4.527 -0.000 0.000 0.370 129 F C 1.185 176.959 175.800 -0.042 0.000 1.077 129 F CA -1.052 56.822 58.000 -0.209 0.000 1.136 129 F CB 0.921 39.742 39.000 -0.299 0.000 1.387 129 F HN 0.675 nan 8.300 nan 0.000 0.468 130 A N 2.170 125.186 122.820 0.326 0.000 2.216 130 A HA 0.212 4.532 4.320 -0.000 0.000 0.214 130 A C 1.542 179.214 177.584 0.147 0.000 1.160 130 A CA 0.632 52.814 52.037 0.243 0.000 0.725 130 A CB -0.812 18.363 19.000 0.292 0.000 0.784 130 A HN 0.655 nan 8.150 nan 0.000 0.472 131 G N -0.481 108.353 108.800 0.056 0.000 2.361 131 G HA2 0.451 4.411 3.960 -0.000 0.000 0.260 131 G HA3 0.451 4.411 3.960 -0.000 0.000 0.260 131 G C -0.508 174.383 174.900 -0.016 0.000 1.261 131 G CA 0.353 45.450 45.100 -0.006 0.000 0.897 131 G HN 0.598 nan 8.290 nan 0.000 0.499 132 V N 3.006 122.922 119.914 0.004 0.000 3.160 132 V HA 0.503 4.623 4.120 -0.000 0.000 0.310 132 V C 0.806 176.895 176.094 -0.009 0.000 1.181 132 V CA -0.762 61.538 62.300 0.001 0.000 1.047 132 V CB 1.869 33.706 31.823 0.023 0.000 1.068 132 V HN 0.927 nan 8.190 nan 0.000 0.441 133 N N 2.076 120.769 118.700 -0.012 0.000 2.672 133 N HA -0.206 4.534 4.740 -0.000 0.000 0.247 133 N C 0.804 176.296 175.510 -0.030 0.000 1.137 133 N CA 1.688 54.728 53.050 -0.016 0.000 0.825 133 N CB -0.907 37.577 38.487 -0.005 0.000 1.165 133 N HN 1.939 nan 8.380 nan 0.000 0.578 134 G N 0.500 109.272 108.800 -0.046 0.000 2.381 134 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.281 134 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.281 134 G C -0.332 174.540 174.900 -0.046 0.000 0.984 134 G CA 0.802 45.862 45.100 -0.067 0.000 1.339 134 G HN 0.474 nan 8.290 nan 0.000 0.485 135 K N 0.742 121.130 120.400 -0.021 0.000 2.413 135 K HA 0.689 5.009 4.320 -0.000 0.000 0.257 135 K C 1.530 178.146 176.600 0.027 0.000 0.946 135 K CA -0.090 56.198 56.287 0.000 0.000 0.823 135 K CB 0.866 33.374 32.500 0.015 0.000 1.109 135 K HN 0.073 nan 8.250 nan 0.000 0.427 136 T N 2.625 117.190 114.554 0.018 0.000 2.684 136 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 136 T C 1.112 175.879 174.700 0.111 0.000 1.036 136 T CA 1.479 63.607 62.100 0.047 0.000 1.148 136 T CB -0.089 68.785 68.868 0.010 0.000 0.863 136 T HN 0.558 nan 8.240 nan 0.000 0.436 137 K N 0.835 121.285 120.400 0.083 0.000 2.071 137 K HA -0.260 4.060 4.320 -0.000 0.000 0.217 137 K C 2.385 179.055 176.600 0.116 0.000 1.054 137 K CA 2.109 58.450 56.287 0.091 0.000 0.937 137 K CB -0.224 32.314 32.500 0.064 0.000 0.719 137 K HN 0.554 nan 8.250 nan 0.000 0.454 138 E N -0.142 120.124 120.200 0.109 0.000 2.031 138 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 138 E C 2.021 178.720 176.600 0.165 0.000 0.994 138 E CA 1.218 57.689 56.400 0.118 0.000 0.800 138 E CB -0.326 29.426 29.700 0.087 0.000 0.752 138 E HN 0.289 nan 8.360 nan 0.000 0.447 139 F N 2.086 122.056 119.950 0.034 0.000 2.126 139 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 139 F C 2.060 177.990 175.800 0.218 0.000 1.096 139 F CA 0.934 58.956 58.000 0.037 0.000 1.255 139 F CB -0.083 38.843 39.000 -0.125 0.000 0.997 139 F HN -0.040 nan 8.300 nan 0.000 0.479 140 L N 0.942 122.327 121.223 0.269 0.000 1.933 140 L HA -0.257 4.083 4.340 -0.000 0.000 0.220 140 L C 2.829 179.768 176.870 0.115 0.000 1.078 140 L CA 2.321 57.302 54.840 0.236 0.000 0.773 140 L CB -1.991 40.209 42.059 0.235 0.000 0.890 140 L HN 0.308 nan 8.230 nan 0.000 0.434 141 A N -1.160 121.725 122.820 0.109 0.000 1.915 141 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 141 A C 2.156 179.763 177.584 0.038 0.000 1.198 141 A CA 2.494 54.572 52.037 0.068 0.000 0.647 141 A CB -1.586 17.460 19.000 0.077 0.000 0.825 141 A HN 0.724 nan 8.150 nan 0.000 0.456 142 W N 0.347 121.570 121.300 -0.128 0.000 2.333 142 W HA -0.150 4.510 4.660 -0.000 0.000 0.316 142 W C 2.446 178.838 176.519 -0.211 0.000 1.215 142 W CA 2.562 59.813 57.345 -0.157 0.000 1.278 142 W CB -0.292 29.061 29.460 -0.178 0.000 1.154 142 W HN 0.365 nan 8.180 nan 0.000 0.486 143 A N 0.333 123.132 122.820 -0.035 0.000 2.070 143 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 143 A C 1.927 179.411 177.584 -0.167 0.000 1.159 143 A CA 1.906 53.869 52.037 -0.123 0.000 0.656 143 A CB -0.869 18.154 19.000 0.039 0.000 0.800 143 A HN 0.476 nan 8.150 nan 0.000 0.453 144 K N 0.214 120.534 120.400 -0.134 0.000 1.963 144 K HA -0.141 4.179 4.320 -0.000 0.000 0.216 144 K C 1.180 177.659 176.600 -0.202 0.000 1.045 144 K CA 1.682 57.898 56.287 -0.117 0.000 0.954 144 K CB -0.244 32.216 32.500 -0.067 0.000 0.732 144 K HN 0.439 nan 8.250 nan 0.000 0.442 145 E N -0.403 119.646 120.200 -0.251 0.000 2.357 145 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 145 E C 0.411 176.767 176.600 -0.406 0.000 1.177 145 E CA 0.057 56.296 56.400 -0.268 0.000 0.998 145 E CB 0.325 29.895 29.700 -0.217 0.000 1.106 145 E HN 0.413 nan 8.360 nan 0.000 0.470 146 A N -0.765 121.754 122.820 -0.502 0.000 2.259 146 A HA 0.434 4.754 4.320 -0.000 0.000 0.213 146 A C 1.719 179.137 177.584 -0.277 0.000 1.209 146 A CA 0.544 52.234 52.037 -0.579 0.000 0.910 146 A CB 0.414 18.742 19.000 -1.120 0.000 0.946 146 A HN 0.347 nan 8.150 nan 0.000 0.497 147 G N -0.722 107.960 108.800 -0.196 0.000 2.259 147 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 147 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 147 G C 0.172 175.034 174.900 -0.063 0.000 1.001 147 G CA -0.027 45.008 45.100 -0.108 0.000 0.627 147 G HN 0.448 nan 8.290 nan 0.000 0.501 148 L N 2.983 124.193 121.223 -0.022 0.000 2.401 148 L HA 0.317 4.657 4.340 -0.000 0.000 0.283 148 L C 1.345 178.202 176.870 -0.022 0.000 1.151 148 L CA 0.060 54.948 54.840 0.080 0.000 0.942 148 L CB 0.496 42.750 42.059 0.325 0.000 1.283 148 L HN 0.377 nan 8.230 nan 0.000 0.442 149 D N 1.174 121.465 120.400 -0.180 0.000 2.305 149 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 149 D C 1.338 177.246 176.300 -0.653 0.000 0.974 149 D CA 0.922 54.757 54.000 -0.275 0.000 0.871 149 D CB 0.632 41.315 40.800 -0.195 0.000 0.947 149 D HN 0.594 nan 8.370 nan 0.000 0.516 150 G N 0.221 108.431 108.800 -0.984 0.000 2.229 150 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.189 150 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.189 150 G C 1.010 175.449 174.900 -0.767 0.000 1.000 150 G CA 0.535 44.586 45.100 -1.749 0.000 0.663 150 G HN 0.567 nan 8.290 nan 0.000 0.493 151 S N -0.276 115.174 115.700 -0.417 0.000 2.603 151 S HA 0.373 4.843 4.470 -0.000 0.000 0.229 151 S C 0.426 174.954 174.600 -0.119 0.000 0.972 151 S CA 1.003 59.075 58.200 -0.214 0.000 0.935 151 S CB 0.270 63.380 63.200 -0.149 0.000 0.769 151 S HN 0.616 nan 8.310 nan 0.000 0.536 152 E N 1.629 121.766 120.200 -0.104 0.000 2.290 152 E HA 0.326 4.676 4.350 -0.000 0.000 0.274 152 E C -1.117 175.577 176.600 0.157 0.000 0.889 152 E CA -0.573 55.841 56.400 0.023 0.000 0.760 152 E CB 2.150 31.867 29.700 0.029 0.000 1.206 152 E HN 0.375 nan 8.360 nan 0.000 0.419 153 S N 0.945 116.743 115.700 0.164 0.000 2.533 153 S HA 0.262 4.732 4.470 -0.000 0.000 0.282 153 S C 0.114 174.841 174.600 0.212 0.000 1.304 153 S CA -0.679 57.655 58.200 0.223 0.000 1.063 153 S CB 0.545 63.821 63.200 0.126 0.000 0.881 153 S HN 0.229 nan 8.310 nan 0.000 0.493 154 V N 4.283 124.353 119.914 0.259 0.000 2.448 154 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 154 V C -0.304 175.846 176.094 0.094 0.000 1.025 154 V CA -0.928 61.493 62.300 0.202 0.000 0.859 154 V CB 1.464 33.476 31.823 0.314 0.000 0.988 154 V HN 0.890 nan 8.190 nan 0.000 0.431 155 L N 6.670 127.936 121.223 0.071 0.000 2.334 155 L HA 0.478 4.818 4.340 -0.000 0.000 0.286 155 L C -0.527 176.376 176.870 0.055 0.000 1.108 155 L CA -0.086 54.772 54.840 0.030 0.000 0.875 155 L CB 0.551 42.618 42.059 0.013 0.000 1.246 155 L HN 0.618 nan 8.230 nan 0.000 0.439 156 L N 6.613 127.852 121.223 0.026 0.000 2.278 156 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 156 L C -0.714 176.173 176.870 0.027 0.000 1.072 156 L CA 0.146 55.019 54.840 0.055 0.000 0.819 156 L CB 1.087 43.129 42.059 -0.028 0.000 1.176 156 L HN 0.381 nan 8.230 nan 0.000 0.435 157 V N 4.874 124.838 119.914 0.084 0.000 2.334 157 V HA 0.631 4.751 4.120 -0.000 0.000 0.281 157 V C 0.191 176.355 176.094 0.117 0.000 1.016 157 V CA -0.331 62.011 62.300 0.070 0.000 0.832 157 V CB 0.886 32.749 31.823 0.066 0.000 0.999 157 V HN 0.884 nan 8.190 nan 0.000 0.439 158 T N 2.704 117.308 114.554 0.083 0.000 2.816 158 T HA 0.594 4.944 4.350 -0.000 0.000 0.299 158 T C 0.966 175.702 174.700 0.061 0.000 1.230 158 T CA 0.378 62.549 62.100 0.119 0.000 1.007 158 T CB 2.015 71.015 68.868 0.220 0.000 1.289 158 T HN 0.676 nan 8.240 nan 0.000 0.508 159 G N 0.936 109.779 108.800 0.071 0.000 3.042 159 G HA2 0.086 4.046 3.960 -0.000 0.000 0.212 159 G HA3 0.086 4.046 3.960 -0.000 0.000 0.212 159 G C 0.519 175.434 174.900 0.025 0.000 1.166 159 G CA -0.223 44.901 45.100 0.040 0.000 0.767 159 G HN 0.733 nan 8.290 nan 0.000 0.546 160 N N 0.982 119.703 118.700 0.035 0.000 2.434 160 N HA 0.056 4.796 4.740 -0.000 0.000 0.273 160 N C 1.366 176.849 175.510 -0.046 0.000 1.210 160 N CA -0.117 52.940 53.050 0.012 0.000 0.992 160 N CB 0.222 38.737 38.487 0.047 0.000 1.355 160 N HN 0.218 nan 8.380 nan 0.000 0.495 161 E N 1.848 122.026 120.200 -0.038 0.000 2.169 161 E HA -0.251 4.098 4.350 -0.000 0.000 0.202 161 E C 1.231 177.780 176.600 -0.084 0.000 1.016 161 E CA 1.141 57.508 56.400 -0.056 0.000 0.817 161 E CB 0.070 29.747 29.700 -0.039 0.000 0.736 161 E HN 0.624 nan 8.360 nan 0.000 0.462 162 L N -0.057 121.118 121.223 -0.080 0.000 2.044 162 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 162 L C 2.411 179.179 176.870 -0.169 0.000 1.075 162 L CA 1.130 55.910 54.840 -0.100 0.000 0.747 162 L CB -0.964 41.054 42.059 -0.069 0.000 0.903 162 L HN 0.001 nan 8.230 nan 0.000 0.435 163 V N -0.909 118.867 119.914 -0.231 0.000 2.490 163 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 163 V C 2.682 178.531 176.094 -0.409 0.000 1.061 163 V CA 1.146 63.198 62.300 -0.414 0.000 1.064 163 V CB -0.591 30.796 31.823 -0.726 0.000 0.670 163 V HN 0.325 nan 8.190 nan 0.000 0.461 164 R N 0.605 120.933 120.500 -0.286 0.000 2.113 164 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 164 R C 2.563 178.701 176.300 -0.269 0.000 1.129 164 R CA 1.965 57.910 56.100 -0.259 0.000 0.915 164 R CB -0.538 29.663 30.300 -0.165 0.000 0.837 164 R HN 0.430 nan 8.270 nan 0.000 0.430 165 R N -0.103 120.279 120.500 -0.197 0.000 2.134 165 R HA -0.219 4.121 4.340 -0.000 0.000 0.248 165 R C 2.233 178.414 176.300 -0.199 0.000 1.143 165 R CA 1.681 57.681 56.100 -0.167 0.000 0.957 165 R CB -0.906 29.325 30.300 -0.117 0.000 0.867 165 R HN 0.346 nan 8.270 nan 0.000 0.441 166 A N 1.622 124.310 122.820 -0.220 0.000 1.851 166 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 166 A C 2.449 179.814 177.584 -0.365 0.000 1.195 166 A CA 1.973 53.889 52.037 -0.202 0.000 0.622 166 A CB -0.709 18.219 19.000 -0.119 0.000 0.831 166 A HN 0.434 nan 8.150 nan 0.000 0.444 167 A N -1.217 121.172 122.820 -0.719 0.000 2.119 167 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 167 A C 2.008 179.176 177.584 -0.694 0.000 1.152 167 A CA 1.281 52.596 52.037 -1.204 0.000 0.708 167 A CB -0.417 17.463 19.000 -1.867 0.000 0.805 167 A HN 0.534 nan 8.150 nan 0.000 0.460 168 R N 0.579 120.806 120.500 -0.456 0.000 2.196 168 R HA -0.224 4.116 4.340 -0.000 0.000 0.227 168 R C 2.108 178.249 176.300 -0.264 0.000 1.108 168 R CA 2.240 58.156 56.100 -0.307 0.000 0.884 168 R CB -0.547 29.621 30.300 -0.220 0.000 0.839 168 R HN 0.674 nan 8.270 nan 0.000 0.431 169 N N 0.182 118.755 118.700 -0.211 0.000 2.513 169 N HA -0.143 4.597 4.740 -0.000 0.000 0.187 169 N C -0.544 174.860 175.510 -0.176 0.000 1.056 169 N CA 0.022 52.979 53.050 -0.156 0.000 0.907 169 N CB 0.013 38.436 38.487 -0.107 0.000 0.954 169 N HN -0.002 nan 8.380 nan 0.000 0.445 170 L N 2.353 123.405 121.223 -0.284 0.000 2.477 170 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 170 L C -1.047 175.630 176.870 -0.323 0.000 1.157 170 L CA -1.047 53.569 54.840 -0.373 0.000 0.889 170 L CB 0.877 42.496 42.059 -0.734 0.000 1.158 170 L HN 0.059 nan 8.230 nan 0.000 0.473 171 P HA -0.198 nan 4.420 nan 0.000 0.216 171 P C 0.899 178.215 177.300 0.026 0.000 1.150 171 P CA 1.588 64.677 63.100 -0.019 0.000 0.843 171 P CB -0.156 31.603 31.700 0.099 0.000 0.787 172 W N -0.632 120.677 121.300 0.015 0.000 3.388 172 W HA 0.474 5.134 4.660 -0.000 0.000 0.324 172 W C -0.745 175.789 176.519 0.026 0.000 1.250 172 W CA -0.354 57.005 57.345 0.024 0.000 1.809 172 W CB -0.552 28.933 29.460 0.042 0.000 1.083 172 W HN -0.328 nan 8.180 nan 0.000 0.685 173 V N 1.963 121.704 119.914 -0.288 0.000 2.656 173 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 173 V C -0.336 175.641 176.094 -0.195 0.000 1.051 173 V CA -0.816 61.314 62.300 -0.283 0.000 0.893 173 V CB 2.388 33.868 31.823 -0.571 0.000 0.999 173 V HN -0.190 nan 8.190 nan 0.000 0.426 174 V N 3.395 123.237 119.914 -0.121 0.000 2.266 174 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 174 V C 0.410 176.438 176.094 -0.109 0.000 1.032 174 V CA -0.348 61.892 62.300 -0.099 0.000 0.806 174 V CB 1.202 32.993 31.823 -0.052 0.000 1.052 174 V HN 0.926 nan 8.190 nan 0.000 0.449 175 T N 4.845 119.305 114.554 -0.157 0.000 2.918 175 T HA 0.596 4.946 4.350 -0.000 0.000 0.302 175 T C -0.758 173.883 174.700 -0.099 0.000 1.045 175 T CA 0.182 62.186 62.100 -0.160 0.000 1.114 175 T CB 0.600 69.334 68.868 -0.223 0.000 0.965 175 T HN 0.472 nan 8.240 nan 0.000 0.540 176 L N 3.842 125.020 121.223 -0.075 0.000 2.641 176 L HA 0.687 5.027 4.340 -0.000 0.000 0.261 176 L C -0.230 176.626 176.870 -0.023 0.000 0.926 176 L CA -0.362 54.454 54.840 -0.041 0.000 0.917 176 L CB 1.254 43.301 42.059 -0.021 0.000 1.361 176 L HN 0.813 nan 8.230 nan 0.000 0.417 177 A N 6.275 129.084 122.820 -0.019 0.000 2.475 177 A HA 0.480 4.800 4.320 -0.000 0.000 0.239 177 A C -1.798 175.798 177.584 0.020 0.000 1.087 177 A CA -0.122 51.915 52.037 -0.000 0.000 0.779 177 A CB -0.448 18.550 19.000 -0.004 0.000 1.036 177 A HN 0.726 nan 8.150 nan 0.000 0.506 178 P HA -0.080 nan 4.420 nan 0.000 0.219 178 P C 0.485 177.815 177.300 0.050 0.000 1.150 178 P CA 1.187 64.320 63.100 0.054 0.000 0.814 178 P CB 0.086 31.828 31.700 0.070 0.000 0.787 179 E N -0.220 120.002 120.200 0.036 0.000 2.516 179 E HA 0.033 4.383 4.350 -0.000 0.000 0.199 179 E C 1.966 178.584 176.600 0.031 0.000 1.069 179 E CA 0.834 57.254 56.400 0.033 0.000 0.876 179 E CB -1.141 28.572 29.700 0.022 0.000 0.843 179 E HN 0.323 nan 8.360 nan 0.000 0.530 180 G N -0.080 108.736 108.800 0.026 0.000 3.020 180 G HA2 0.031 3.991 3.960 -0.000 0.000 0.217 180 G HA3 0.031 3.991 3.960 -0.000 0.000 0.217 180 G C 0.314 175.231 174.900 0.030 0.000 1.144 180 G CA -0.476 44.637 45.100 0.021 0.000 0.760 180 G HN 0.146 nan 8.290 nan 0.000 0.548 181 L N 2.439 123.683 121.223 0.035 0.000 2.615 181 L HA 0.232 4.572 4.340 -0.000 0.000 0.284 181 L C 0.010 176.910 176.870 0.051 0.000 1.237 181 L CA 0.293 55.150 54.840 0.028 0.000 0.905 181 L CB -0.014 42.060 42.059 0.025 0.000 1.149 181 L HN 0.583 nan 8.230 nan 0.000 0.499 182 N N 1.002 119.732 118.700 0.050 0.000 2.935 182 N HA 0.294 5.034 4.740 -0.000 0.000 0.248 182 N C 0.170 175.735 175.510 0.091 0.000 1.276 182 N CA -0.416 52.687 53.050 0.088 0.000 0.906 182 N CB 0.891 39.437 38.487 0.099 0.000 1.564 182 N HN 0.221 nan 8.380 nan 0.000 0.500 183 V N -0.708 119.279 119.914 0.122 0.000 2.358 183 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 183 V C 1.872 178.033 176.094 0.111 0.000 1.047 183 V CA 1.629 63.991 62.300 0.104 0.000 1.035 183 V CB -1.241 30.649 31.823 0.112 0.000 0.658 183 V HN 0.757 nan 8.190 nan 0.000 0.452 184 Y N 2.434 122.748 120.300 0.023 0.000 2.053 184 Y HA -0.252 4.298 4.550 -0.000 0.000 0.277 184 Y C 2.366 178.269 175.900 0.005 0.000 1.159 184 Y CA 2.509 60.613 58.100 0.007 0.000 1.125 184 Y CB -0.717 37.732 38.460 -0.018 0.000 0.969 184 Y HN 0.337 nan 8.280 nan 0.000 0.492 185 D N 0.188 120.615 120.400 0.045 0.000 2.123 185 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 185 D C 2.357 178.603 176.300 -0.089 0.000 0.992 185 D CA 1.660 55.622 54.000 -0.063 0.000 0.833 185 D CB -0.303 40.513 40.800 0.025 0.000 0.954 185 D HN 0.351 nan 8.370 nan 0.000 0.455 186 I N 0.945 121.492 120.570 -0.038 0.000 2.118 186 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 186 I C 2.541 178.628 176.117 -0.049 0.000 1.070 186 I CA 0.936 62.216 61.300 -0.034 0.000 1.327 186 I CB -1.139 36.851 38.000 -0.017 0.000 1.034 186 I HN -0.056 nan 8.210 nan 0.000 0.405 187 V N 0.665 120.537 119.914 -0.070 0.000 2.453 187 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 187 V C 2.564 178.580 176.094 -0.130 0.000 1.048 187 V CA 1.192 63.449 62.300 -0.072 0.000 1.049 187 V CB -0.852 30.946 31.823 -0.042 0.000 0.672 187 V HN 0.329 nan 8.190 nan 0.000 0.457 188 R N 1.070 121.408 120.500 -0.270 0.000 2.140 188 R HA -0.158 4.182 4.340 -0.000 0.000 0.250 188 R C 1.150 177.379 176.300 -0.119 0.000 1.150 188 R CA 1.837 57.771 56.100 -0.277 0.000 0.966 188 R CB -0.819 29.252 30.300 -0.382 0.000 0.869 188 R HN 0.710 nan 8.270 nan 0.000 0.445 189 T N -1.787 112.720 114.554 -0.078 0.000 2.902 189 T HA 0.225 4.575 4.350 -0.000 0.000 0.283 189 T C 0.669 175.375 174.700 0.010 0.000 1.009 189 T CA -0.940 61.151 62.100 -0.014 0.000 1.051 189 T CB 2.273 71.143 68.868 0.004 0.000 0.999 189 T HN 0.089 nan 8.240 nan 0.000 0.474 190 E N 0.897 121.120 120.200 0.038 0.000 2.046 190 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 190 E C 0.601 177.233 176.600 0.053 0.000 0.982 190 E CA 0.712 57.138 56.400 0.042 0.000 0.800 190 E CB 0.200 29.928 29.700 0.047 0.000 0.756 190 E HN 0.470 nan 8.360 nan 0.000 0.449 191 R N 0.651 121.199 120.500 0.080 0.000 2.637 191 R HA 0.482 4.822 4.340 -0.000 0.000 0.291 191 R C -0.772 175.587 176.300 0.098 0.000 0.963 191 R CA -0.534 55.621 56.100 0.093 0.000 0.901 191 R CB 2.019 32.393 30.300 0.123 0.000 1.160 191 R HN 0.033 nan 8.270 nan 0.000 0.457 192 L N 3.072 124.348 121.223 0.089 0.000 2.349 192 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 192 L C -1.341 175.599 176.870 0.115 0.000 0.996 192 L CA -0.850 54.041 54.840 0.085 0.000 0.825 192 L CB 1.867 43.955 42.059 0.048 0.000 1.243 192 L HN 0.343 nan 8.230 nan 0.000 0.412 193 V N 6.177 126.179 119.914 0.148 0.000 2.447 193 V HA 0.475 4.595 4.120 -0.000 0.000 0.292 193 V C -0.223 175.995 176.094 0.206 0.000 1.021 193 V CA -0.382 62.039 62.300 0.202 0.000 0.850 193 V CB 1.677 33.681 31.823 0.301 0.000 1.005 193 V HN 0.780 nan 8.190 nan 0.000 0.426 194 M N 2.058 121.769 119.600 0.186 0.000 2.457 194 M HA 0.669 5.149 4.480 -0.000 0.000 0.300 194 M C -0.984 175.415 176.300 0.166 0.000 1.141 194 M CA -0.797 54.622 55.300 0.199 0.000 0.901 194 M CB 2.058 34.790 32.600 0.219 0.000 1.687 194 M HN 0.460 nan 8.290 nan 0.000 0.449 195 D N 1.997 122.494 120.400 0.162 0.000 2.389 195 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 195 D C 0.902 177.282 176.300 0.133 0.000 1.128 195 D CA -0.143 53.902 54.000 0.075 0.000 0.884 195 D CB 0.985 41.846 40.800 0.102 0.000 1.194 195 D HN 0.770 nan 8.370 nan 0.000 0.441 196 L N 2.447 123.723 121.223 0.089 0.000 2.051 196 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 196 L C 2.088 179.073 176.870 0.191 0.000 1.076 196 L CA 1.551 56.481 54.840 0.151 0.000 0.758 196 L CB -0.735 41.349 42.059 0.042 0.000 0.890 196 L HN 0.637 nan 8.230 nan 0.000 0.433 197 D N 0.767 121.242 120.400 0.125 0.000 2.303 197 D HA -0.319 4.321 4.640 -0.000 0.000 0.190 197 D C 1.986 178.369 176.300 0.138 0.000 1.011 197 D CA 2.539 56.606 54.000 0.113 0.000 0.860 197 D CB 0.230 41.088 40.800 0.097 0.000 0.961 197 D HN 0.367 nan 8.370 nan 0.000 0.453 198 A N -0.501 122.419 122.820 0.167 0.000 1.929 198 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 198 A C 2.134 179.864 177.584 0.244 0.000 1.176 198 A CA 1.303 53.444 52.037 0.174 0.000 0.628 198 A CB -1.356 17.741 19.000 0.162 0.000 0.816 198 A HN 0.560 nan 8.150 nan 0.000 0.444 199 W N 0.941 122.319 121.300 0.130 0.000 2.421 199 W HA -0.112 4.548 4.660 -0.000 0.000 0.270 199 W C 2.021 178.654 176.519 0.189 0.000 1.233 199 W CA 1.634 59.106 57.345 0.211 0.000 1.226 199 W CB 0.123 29.672 29.460 0.147 0.000 1.121 199 W HN 0.565 nan 8.180 nan 0.000 0.579 200 E N -0.626 119.702 120.200 0.214 0.000 2.033 200 E HA -0.201 4.149 4.350 -0.000 0.000 0.189 200 E C 2.151 178.721 176.600 -0.050 0.000 0.979 200 E CA 1.565 57.995 56.400 0.050 0.000 0.802 200 E CB -0.641 29.108 29.700 0.082 0.000 0.763 200 E HN 0.013 nan 8.360 nan 0.000 0.449 201 V N 0.654 120.579 119.914 0.018 0.000 2.469 201 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 201 V C 1.934 178.013 176.094 -0.024 0.000 1.064 201 V CA 2.057 64.357 62.300 0.000 0.000 1.066 201 V CB -0.617 31.230 31.823 0.040 0.000 0.667 201 V HN 0.489 nan 8.190 nan 0.000 0.461 202 F N 0.821 120.671 119.950 -0.167 0.000 2.084 202 F HA -0.105 4.421 4.527 -0.000 0.000 0.296 202 F C 2.305 177.906 175.800 -0.332 0.000 1.111 202 F CA 1.944 59.801 58.000 -0.238 0.000 1.224 202 F CB -0.789 38.032 39.000 -0.300 0.000 0.991 202 F HN 0.106 nan 8.300 nan 0.000 0.471 203 Q N 0.656 119.854 119.800 -1.003 0.000 2.576 203 Q HA -0.183 4.157 4.340 -0.000 0.000 0.218 203 Q C 1.264 176.929 176.000 -0.559 0.000 0.983 203 Q CA 0.885 56.072 55.803 -1.025 0.000 0.920 203 Q CB -0.693 27.545 28.738 -0.833 0.000 0.973 203 Q HN 0.608 nan 8.270 nan 0.000 0.528 204 N N -0.652 117.815 118.700 -0.388 0.000 2.210 204 N HA 0.036 4.776 4.740 -0.000 0.000 0.203 204 N C 1.204 176.608 175.510 -0.178 0.000 1.175 204 N CA -0.036 52.882 53.050 -0.220 0.000 0.894 204 N CB 0.546 38.955 38.487 -0.131 0.000 1.041 204 N HN 0.020 nan 8.380 nan 0.000 0.506 205 R N 0.357 120.738 120.500 -0.198 0.000 2.148 205 R HA 0.169 4.509 4.340 -0.000 0.000 0.223 205 R C -0.046 176.158 176.300 -0.160 0.000 1.088 205 R CA 1.056 57.084 56.100 -0.120 0.000 0.985 205 R CB 0.216 30.493 30.300 -0.039 0.000 0.880 205 R HN 0.193 nan 8.270 nan 0.000 0.451 206 I N -3.956 116.443 120.570 -0.285 0.000 2.692 206 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 206 I C 0.709 176.635 176.117 -0.318 0.000 1.200 206 I CA -0.867 60.279 61.300 -0.257 0.000 1.036 206 I CB 2.305 40.157 38.000 -0.246 0.000 1.258 206 I HN -0.148 nan 8.210 nan 0.000 0.421 207 G N 2.552 111.225 108.800 -0.212 0.000 2.595 207 G HA2 0.606 4.566 3.960 -0.000 0.000 0.213 207 G HA3 0.606 4.566 3.960 -0.000 0.000 0.213 207 G C 0.438 175.238 174.900 -0.166 0.000 1.141 207 G CA 0.503 45.488 45.100 -0.191 0.000 0.806 207 G HN 1.098 nan 8.290 nan 0.000 0.530 208 G N 0.000 108.718 108.800 -0.137 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925