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 3jq6_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.540 176.600 -0.101 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 3 A N 3.726 126.471 122.820 -0.125 0.000 2.354 3 A HA 0.595 4.915 4.320 0.000 0.000 0.269 3 A C -2.247 175.195 177.584 -0.236 0.000 1.109 3 A CA -0.943 50.972 52.037 -0.202 0.000 0.800 3 A CB 0.192 19.064 19.000 -0.214 0.000 1.045 3 A HN 0.305 nan 8.150 nan 0.000 0.489 4 P HA 0.460 nan 4.420 nan 0.000 0.274 4 P C -0.589 176.568 177.300 -0.238 0.000 1.256 4 P CA -0.082 62.825 63.100 -0.322 0.000 0.795 4 P CB 1.117 32.496 31.700 -0.536 0.000 1.038 5 A N -0.052 122.743 122.820 -0.041 0.000 2.435 5 A HA 0.758 5.078 4.320 0.000 0.000 0.304 5 A C -1.144 176.550 177.584 0.183 0.000 1.064 5 A CA -0.618 51.415 52.037 -0.006 0.000 0.727 5 A CB 1.559 20.512 19.000 -0.079 0.000 1.284 5 A HN 0.605 nan 8.150 nan 0.000 0.415 6 A N 0.934 123.845 122.820 0.152 0.000 2.414 6 A HA 0.704 5.024 4.320 0.000 0.000 0.306 6 A C -1.027 176.620 177.584 0.104 0.000 1.054 6 A CA -0.465 51.630 52.037 0.096 0.000 0.724 6 A CB 1.412 20.358 19.000 -0.090 0.000 1.267 6 A HN 1.226 nan 8.150 nan 0.000 0.418 7 V N 2.155 122.131 119.914 0.104 0.000 2.427 7 V HA 0.475 4.595 4.120 0.000 0.000 0.286 7 V C -0.389 175.735 176.094 0.051 0.000 1.034 7 V CA -0.340 62.024 62.300 0.107 0.000 0.893 7 V CB 1.428 33.324 31.823 0.122 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.452 8 V N 4.233 124.191 119.914 0.074 0.000 2.407 8 V HA 0.408 4.528 4.120 0.000 0.000 0.291 8 V C 0.353 176.519 176.094 0.120 0.000 1.018 8 V CA -0.605 61.728 62.300 0.056 0.000 0.842 8 V CB 2.004 33.850 31.823 0.040 0.000 0.996 8 V HN 1.004 nan 8.190 nan 0.000 0.426 9 T N 0.750 115.357 114.554 0.087 0.000 2.910 9 T HA 0.535 4.885 4.350 0.000 0.000 0.293 9 T C 1.032 175.890 174.700 0.264 0.000 1.015 9 T CA 0.353 62.553 62.100 0.168 0.000 1.094 9 T CB 1.346 70.162 68.868 -0.088 0.000 0.968 9 T HN 1.945 nan 8.240 nan 0.000 0.521 10 G N 1.174 110.275 108.800 0.501 0.000 2.323 10 G HA2 -0.028 3.932 3.960 0.000 0.000 0.292 10 G HA3 -0.028 3.932 3.960 0.000 0.000 0.292 10 G C 0.643 175.638 174.900 0.159 0.000 1.040 10 G CA -0.011 45.250 45.100 0.269 0.000 0.942 10 G HN 1.545 nan 8.290 nan 0.000 0.506 11 A N -0.979 121.934 122.820 0.154 0.000 2.308 11 A HA 0.721 5.041 4.320 0.000 0.000 0.217 11 A C 2.327 179.944 177.584 0.055 0.000 1.216 11 A CA 1.264 53.358 52.037 0.094 0.000 0.864 11 A CB -0.089 18.971 19.000 0.100 0.000 0.902 11 A HN 1.717 nan 8.150 nan 0.000 0.499 12 A N -0.129 122.723 122.820 0.053 0.000 1.968 12 A HA 0.161 4.481 4.320 0.000 0.000 0.217 12 A C 1.061 178.639 177.584 -0.009 0.000 1.169 12 A CA 1.079 53.115 52.037 -0.003 0.000 0.638 12 A CB 0.057 19.042 19.000 -0.026 0.000 0.812 12 A HN 0.433 nan 8.150 nan 0.000 0.446 13 K N -2.674 117.733 120.400 0.012 0.000 2.509 13 K HA 0.576 4.896 4.320 0.000 0.000 0.266 13 K C 0.000 176.605 176.600 0.007 0.000 0.987 13 K CA -0.961 55.329 56.287 0.004 0.000 0.868 13 K CB 2.060 34.565 32.500 0.009 0.000 1.421 13 K HN 0.271 nan 8.250 nan 0.000 0.444 14 R N -0.366 120.133 120.500 -0.002 0.000 3.910 14 R HA -0.323 4.017 4.340 0.000 0.000 0.415 14 R C 1.436 177.730 176.300 -0.010 0.000 0.241 14 R CA 1.599 57.694 56.100 -0.009 0.000 1.327 14 R CB -1.585 28.709 30.300 -0.011 0.000 1.012 14 R HN 0.598 nan 8.270 nan 0.000 0.557 15 I N 0.583 121.145 120.570 -0.015 0.000 2.252 15 I HA -0.173 3.997 4.170 0.000 0.000 0.245 15 I C 2.569 178.683 176.117 -0.006 0.000 1.102 15 I CA 1.852 63.142 61.300 -0.017 0.000 1.385 15 I CB -0.646 37.336 38.000 -0.030 0.000 1.064 15 I HN 0.756 nan 8.210 nan 0.000 0.414 16 G N 0.542 109.347 108.800 0.009 0.000 2.440 16 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 16 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 16 G C 1.779 176.690 174.900 0.017 0.000 1.154 16 G CA 0.774 45.887 45.100 0.022 0.000 0.767 16 G HN 0.272 nan 8.290 nan 0.000 0.552 17 R N 0.486 120.993 120.500 0.012 0.000 2.070 17 R HA -0.017 4.323 4.340 0.000 0.000 0.233 17 R C 2.930 179.229 176.300 -0.002 0.000 1.137 17 R CA 1.556 57.658 56.100 0.003 0.000 0.945 17 R CB -0.448 29.849 30.300 -0.005 0.000 0.845 17 R HN 0.287 nan 8.270 nan 0.000 0.430 18 A N 1.017 123.834 122.820 -0.004 0.000 1.908 18 A HA -0.172 4.148 4.320 0.000 0.000 0.218 18 A C 2.165 179.746 177.584 -0.004 0.000 1.181 18 A CA 1.574 53.608 52.037 -0.005 0.000 0.627 18 A CB -0.549 18.446 19.000 -0.008 0.000 0.818 18 A HN 0.385 nan 8.150 nan 0.000 0.445 19 I N -0.384 120.181 120.570 -0.010 0.000 2.142 19 I HA -0.292 3.878 4.170 0.000 0.000 0.240 19 I C 3.019 179.123 176.117 -0.022 0.000 1.078 19 I CA 1.126 62.413 61.300 -0.022 0.000 1.343 19 I CB -0.421 37.562 38.000 -0.029 0.000 1.046 19 I HN 0.364 nan 8.210 nan 0.000 0.405 20 A N 0.438 123.254 122.820 -0.006 0.000 1.883 20 A HA -0.173 4.147 4.320 0.000 0.000 0.217 20 A C 2.435 180.038 177.584 0.031 0.000 1.186 20 A CA 1.959 54.001 52.037 0.008 0.000 0.624 20 A CB -1.055 17.956 19.000 0.018 0.000 0.822 20 A HN 0.251 nan 8.150 nan 0.000 0.444 21 V N 0.219 120.145 119.914 0.020 0.000 2.295 21 V HA -0.286 3.834 4.120 0.000 0.000 0.246 21 V C 2.495 178.634 176.094 0.074 0.000 1.049 21 V CA 2.379 64.703 62.300 0.039 0.000 1.024 21 V CB -0.657 31.174 31.823 0.014 0.000 0.648 21 V HN 0.530 nan 8.190 nan 0.000 0.447 22 K N -0.387 120.038 120.400 0.040 0.000 2.057 22 K HA -0.079 4.241 4.320 0.000 0.000 0.206 22 K C 2.146 178.773 176.600 0.046 0.000 1.050 22 K CA 1.222 57.532 56.287 0.039 0.000 0.935 22 K CB -0.313 32.197 32.500 0.016 0.000 0.715 22 K HN 0.363 nan 8.250 nan 0.000 0.439 23 L N 0.322 121.548 121.223 0.006 0.000 1.989 23 L HA -0.247 4.093 4.340 0.000 0.000 0.211 23 L C 2.760 179.721 176.870 0.151 0.000 1.071 23 L CA 1.413 56.232 54.840 -0.034 0.000 0.749 23 L CB -0.731 41.190 42.059 -0.230 0.000 0.890 23 L HN 0.388 nan 8.230 nan 0.000 0.431 24 H N 0.394 119.491 119.070 0.046 0.000 2.353 24 H HA -0.213 4.343 4.556 0.000 0.000 0.298 24 H C 2.204 177.562 175.328 0.050 0.000 1.103 24 H CA 2.057 58.136 56.048 0.052 0.000 1.293 24 H CB 0.181 29.955 29.762 0.020 0.000 1.372 24 H HN 0.455 nan 8.280 nan 0.000 0.501 25 Q N -0.599 119.271 119.800 0.118 0.000 2.224 25 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 25 Q C 1.952 177.964 176.000 0.020 0.000 0.970 25 Q CA 1.721 57.559 55.803 0.057 0.000 0.865 25 Q CB 0.227 29.009 28.738 0.075 0.000 0.922 25 Q HN 0.431 nan 8.270 nan 0.000 0.445 26 T N -1.459 113.132 114.554 0.062 0.000 3.085 26 T HA 0.095 4.445 4.350 0.000 0.000 0.263 26 T C 1.133 175.846 174.700 0.022 0.000 1.127 26 T CA 0.873 63.021 62.100 0.080 0.000 1.103 26 T CB 0.356 69.331 68.868 0.178 0.000 0.921 26 T HN 0.560 nan 8.240 nan 0.000 0.510 27 G N 0.020 108.795 108.800 -0.041 0.000 2.205 27 G HA2 -0.170 3.790 3.960 0.000 0.000 0.180 27 G HA3 -0.170 3.790 3.960 0.000 0.000 0.180 27 G C -0.124 174.634 174.900 -0.237 0.000 1.004 27 G CA -0.821 44.175 45.100 -0.174 0.000 0.670 27 G HN 0.463 nan 8.290 nan 0.000 0.496 28 Y N 1.564 121.753 120.300 -0.185 0.000 2.397 28 Y HA 0.562 5.112 4.550 0.000 0.000 0.335 28 Y C 1.507 177.260 175.900 -0.245 0.000 1.213 28 Y CA 0.025 58.015 58.100 -0.183 0.000 1.391 28 Y CB 0.532 38.927 38.460 -0.107 0.000 1.293 28 Y HN 0.124 nan 8.280 nan 0.000 0.557 29 R N 1.708 122.072 120.500 -0.228 0.000 2.459 29 R HA 0.611 4.951 4.340 0.000 0.000 0.281 29 R C -1.095 174.993 176.300 -0.354 0.000 1.050 29 R CA -0.909 54.898 56.100 -0.488 0.000 1.055 29 R CB 1.021 30.568 30.300 -1.255 0.000 1.045 29 R HN 0.505 nan 8.270 nan 0.000 0.495 30 V N -1.018 118.817 119.914 -0.132 0.000 2.709 30 V HA 0.524 4.644 4.120 0.000 0.000 0.308 30 V C -0.366 175.914 176.094 0.310 0.000 1.062 30 V CA -1.019 61.344 62.300 0.104 0.000 0.901 30 V CB 2.038 33.928 31.823 0.113 0.000 1.003 30 V HN 0.402 nan 8.190 nan 0.000 0.425 31 V N 5.683 125.779 119.914 0.304 0.000 2.383 31 V HA 0.399 4.519 4.120 0.000 0.000 0.275 31 V C 0.087 176.303 176.094 0.202 0.000 1.036 31 V CA -0.379 62.087 62.300 0.277 0.000 0.889 31 V CB 1.253 33.224 31.823 0.246 0.000 0.985 31 V HN 0.727 nan 8.190 nan 0.000 0.459 32 I N 5.630 126.314 120.570 0.189 0.000 2.269 32 I HA 0.211 4.381 4.170 0.000 0.000 0.293 32 I C 0.518 176.778 176.117 0.238 0.000 1.106 32 I CA 0.011 61.414 61.300 0.172 0.000 1.248 32 I CB -0.219 37.849 38.000 0.114 0.000 1.444 32 I HN 0.673 nan 8.210 nan 0.000 0.497 33 H N 8.393 127.559 119.070 0.160 0.000 2.562 33 H HA 0.328 4.884 4.556 0.000 0.000 0.352 33 H C -1.429 174.042 175.328 0.239 0.000 1.125 33 H CA 0.080 56.218 56.048 0.150 0.000 1.379 33 H CB 1.240 31.044 29.762 0.071 0.000 1.464 33 H HN 0.549 nan 8.280 nan 0.000 0.563 34 Y N 1.722 121.446 120.300 -0.959 0.000 2.670 34 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 34 Y C 0.050 175.655 175.900 -0.492 0.000 1.185 34 Y CA -0.912 56.837 58.100 -0.586 0.000 1.053 34 Y CB 1.190 39.526 38.460 -0.207 0.000 1.298 34 Y HN 0.699 nan 8.280 nan 0.000 0.459 35 H N -0.033 118.934 119.070 -0.172 0.000 2.451 35 H HA 0.276 4.833 4.556 0.000 0.000 0.240 35 H C 0.104 175.465 175.328 0.055 0.000 1.071 35 H CA 0.329 56.312 56.048 -0.110 0.000 1.477 35 H CB 0.641 30.421 29.762 0.030 0.000 1.376 35 H HN 0.725 nan 8.280 nan 0.000 0.549 36 N N 0.512 119.151 118.700 -0.102 0.000 2.356 36 N HA 0.024 4.764 4.740 0.000 0.000 0.178 36 N C 0.052 175.598 175.510 0.060 0.000 1.075 36 N CA 0.237 53.218 53.050 -0.116 0.000 0.889 36 N CB 0.673 39.043 38.487 -0.194 0.000 0.999 36 N HN 0.037 nan 8.380 nan 0.000 0.464 37 S N 1.196 116.972 115.700 0.127 0.000 4.120 37 S HA 0.330 4.801 4.470 0.000 0.000 0.196 37 S C 1.287 175.770 174.600 -0.196 0.000 1.447 37 S CA -0.394 57.808 58.200 0.003 0.000 0.939 37 S CB 0.347 63.548 63.200 0.002 0.000 1.496 37 S HN 0.311 nan 8.310 nan 0.000 0.460 38 A N 1.953 124.660 122.820 -0.187 0.000 1.872 38 A HA -0.052 4.268 4.320 0.000 0.000 0.214 38 A C 2.052 179.400 177.584 -0.392 0.000 1.187 38 A CA 0.839 52.597 52.037 -0.465 0.000 0.614 38 A CB -0.266 18.703 19.000 -0.052 0.000 0.826 38 A HN 0.581 nan 8.150 nan 0.000 0.442 39 E N -0.220 119.861 120.200 -0.199 0.000 2.051 39 E HA -0.164 4.186 4.350 0.000 0.000 0.192 39 E C 2.352 178.856 176.600 -0.160 0.000 0.991 39 E CA 1.013 57.325 56.400 -0.147 0.000 0.799 39 E CB -0.271 29.377 29.700 -0.087 0.000 0.748 39 E HN 0.592 nan 8.360 nan 0.000 0.449 40 A N 1.437 124.161 122.820 -0.159 0.000 1.902 40 A HA -0.152 4.168 4.320 0.000 0.000 0.217 40 A C 2.371 179.850 177.584 -0.175 0.000 1.181 40 A CA 1.864 53.821 52.037 -0.133 0.000 0.623 40 A CB -0.605 18.338 19.000 -0.096 0.000 0.818 40 A HN 0.310 nan 8.150 nan 0.000 0.443 41 A N -0.679 121.958 122.820 -0.305 0.000 1.873 41 A HA 0.015 4.335 4.320 0.000 0.000 0.215 41 A C 2.238 179.674 177.584 -0.247 0.000 1.186 41 A CA 1.767 53.602 52.037 -0.337 0.000 0.616 41 A CB -0.970 17.582 19.000 -0.747 0.000 0.823 41 A HN 0.395 nan 8.150 nan 0.000 0.442 42 V N 0.022 119.770 119.914 -0.276 0.000 2.343 42 V HA -0.216 3.904 4.120 0.000 0.000 0.247 42 V C 2.793 178.826 176.094 -0.101 0.000 1.051 42 V CA 2.312 64.519 62.300 -0.154 0.000 1.036 42 V CB -0.782 30.960 31.823 -0.134 0.000 0.654 42 V HN 0.560 nan 8.190 nan 0.000 0.451 43 S N 0.063 115.700 115.700 -0.106 0.000 2.368 43 S HA -0.180 4.290 4.470 0.000 0.000 0.225 43 S C 1.868 176.426 174.600 -0.070 0.000 1.030 43 S CA 1.743 59.898 58.200 -0.075 0.000 0.999 43 S CB -0.400 62.758 63.200 -0.071 0.000 0.844 43 S HN 0.456 nan 8.310 nan 0.000 0.459 44 L N 2.027 123.202 121.223 -0.081 0.000 2.027 44 L HA 0.033 4.373 4.340 0.000 0.000 0.206 44 L C 2.366 179.189 176.870 -0.079 0.000 1.074 44 L CA 1.938 56.733 54.840 -0.075 0.000 0.745 44 L CB -1.142 40.875 42.059 -0.069 0.000 0.898 44 L HN 0.229 nan 8.230 nan 0.000 0.433 45 A N -0.733 122.049 122.820 -0.063 0.000 1.908 45 A HA -0.299 4.021 4.320 0.000 0.000 0.218 45 A C 2.099 179.658 177.584 -0.042 0.000 1.181 45 A CA 1.991 54.003 52.037 -0.040 0.000 0.627 45 A CB -1.101 17.896 19.000 -0.004 0.000 0.818 45 A HN 0.594 nan 8.150 nan 0.000 0.445 46 D N -0.527 119.850 120.400 -0.040 0.000 2.092 46 D HA -0.221 4.419 4.640 0.000 0.000 0.193 46 D C 1.968 178.246 176.300 -0.035 0.000 0.994 46 D CA 1.681 55.664 54.000 -0.029 0.000 0.828 46 D CB -0.297 40.485 40.800 -0.029 0.000 0.963 46 D HN 0.633 nan 8.370 nan 0.000 0.450 47 E N -0.341 119.829 120.200 -0.051 0.000 2.070 47 E HA -0.193 4.157 4.350 0.000 0.000 0.197 47 E C 2.357 178.909 176.600 -0.079 0.000 1.004 47 E CA 0.982 57.350 56.400 -0.054 0.000 0.805 47 E CB -0.193 29.472 29.700 -0.058 0.000 0.744 47 E HN 0.363 nan 8.360 nan 0.000 0.451 48 L N 0.696 121.825 121.223 -0.157 0.000 2.072 48 L HA -0.130 4.210 4.340 0.000 0.000 0.205 48 L C 2.356 179.153 176.870 -0.121 0.000 1.079 48 L CA 0.716 55.354 54.840 -0.337 0.000 0.752 48 L CB -0.524 41.135 42.059 -0.668 0.000 0.906 48 L HN 0.157 nan 8.230 nan 0.000 0.436 49 N N 0.536 119.214 118.700 -0.036 0.000 2.244 49 N HA -0.146 4.594 4.740 0.000 0.000 0.183 49 N C 1.737 177.276 175.510 0.047 0.000 1.016 49 N CA 1.066 54.143 53.050 0.045 0.000 0.866 49 N CB -0.068 38.446 38.487 0.045 0.000 0.980 49 N HN 0.347 nan 8.380 nan 0.000 0.430 50 K N 0.891 121.304 120.400 0.022 0.000 2.103 50 K HA -0.087 4.233 4.320 0.000 0.000 0.207 50 K C 1.682 178.308 176.600 0.043 0.000 1.048 50 K CA 0.846 57.148 56.287 0.025 0.000 0.930 50 K CB 0.089 32.595 32.500 0.010 0.000 0.716 50 K HN 0.189 nan 8.250 nan 0.000 0.444 51 E N 0.559 120.796 120.200 0.062 0.000 2.031 51 E HA -0.078 4.272 4.350 0.000 0.000 0.193 51 E C 0.469 177.134 176.600 0.109 0.000 0.994 51 E CA 1.143 57.603 56.400 0.100 0.000 0.800 51 E CB 0.168 29.969 29.700 0.170 0.000 0.752 51 E HN 0.185 nan 8.360 nan 0.000 0.447 52 R N 0.342 120.933 120.500 0.151 0.000 2.515 52 R HA 0.297 4.638 4.340 0.000 0.000 0.291 52 R C -0.891 175.476 176.300 0.112 0.000 1.046 52 R CA -0.260 55.904 56.100 0.107 0.000 0.914 52 R CB 2.063 32.406 30.300 0.071 0.000 1.191 52 R HN -0.099 nan 8.270 nan 0.000 0.435 53 S N 3.043 118.788 115.700 0.075 0.000 2.546 53 S HA -0.032 4.438 4.470 0.000 0.000 0.290 53 S C 0.567 175.229 174.600 0.104 0.000 1.290 53 S CA 0.047 58.293 58.200 0.076 0.000 1.069 53 S CB 0.059 63.291 63.200 0.054 0.000 0.846 53 S HN 0.670 nan 8.310 nan 0.000 0.495 54 N N 1.142 119.915 118.700 0.120 0.000 2.714 54 N HA -0.153 4.587 4.740 0.000 0.000 0.252 54 N C 0.644 176.322 175.510 0.279 0.000 1.014 54 N CA 1.224 54.377 53.050 0.171 0.000 0.735 54 N CB -1.271 37.297 38.487 0.135 0.000 0.924 54 N HN 0.912 nan 8.380 nan 0.000 0.540 55 T N -3.942 110.762 114.554 0.250 0.000 3.085 55 T HA 0.580 4.930 4.350 0.000 0.000 0.264 55 T C 0.417 175.272 174.700 0.259 0.000 1.019 55 T CA 0.338 62.562 62.100 0.206 0.000 0.910 55 T CB 0.812 69.786 68.868 0.178 0.000 1.059 55 T HN 0.468 nan 8.240 nan 0.000 0.542 56 A N 1.171 124.192 122.820 0.336 0.000 2.455 56 A HA 0.795 5.115 4.320 0.000 0.000 0.300 56 A C -0.704 177.045 177.584 0.276 0.000 1.040 56 A CA -0.784 51.436 52.037 0.304 0.000 0.697 56 A CB 1.823 20.876 19.000 0.090 0.000 1.265 56 A HN 0.928 nan 8.150 nan 0.000 0.407 57 V N -0.050 120.025 119.914 0.268 0.000 3.007 57 V HA 0.926 5.046 4.120 0.000 0.000 0.311 57 V C -0.068 176.109 176.094 0.139 0.000 1.120 57 V CA -0.595 61.784 62.300 0.131 0.000 0.980 57 V CB 1.134 32.963 31.823 0.009 0.000 1.033 57 V HN 1.742 nan 8.190 nan 0.000 0.429 58 V N -0.168 119.821 119.914 0.124 0.000 2.713 58 V HA 0.865 4.986 4.120 0.000 0.000 0.307 58 V C -0.105 176.107 176.094 0.197 0.000 1.052 58 V CA -0.419 61.997 62.300 0.194 0.000 0.967 58 V CB 1.173 33.125 31.823 0.215 0.000 1.019 58 V HN 1.486 nan 8.190 nan 0.000 0.459 59 C N 4.981 124.408 119.300 0.211 0.000 2.505 59 C HA 0.475 4.935 4.460 0.000 0.000 0.342 59 C C -0.501 174.414 174.990 -0.126 0.000 1.121 59 C CA -0.289 58.783 59.018 0.091 0.000 1.306 59 C CB 1.001 28.813 27.740 0.120 0.000 1.897 59 C HN 1.101 nan 8.230 nan 0.000 0.446 60 Q N 3.310 122.904 119.800 -0.343 0.000 2.243 60 Q HA 0.720 5.060 4.340 0.000 0.000 0.252 60 Q C -0.620 175.246 176.000 -0.223 0.000 0.909 60 Q CA 0.202 55.567 55.803 -0.730 0.000 0.922 60 Q CB 1.774 30.040 28.738 -0.787 0.000 1.215 60 Q HN 1.040 nan 8.270 nan 0.000 0.427 61 A N 3.722 126.480 122.820 -0.102 0.000 2.555 61 A HA 0.261 4.581 4.320 0.000 0.000 0.297 61 A C -1.426 176.235 177.584 0.129 0.000 1.060 61 A CA -0.792 51.297 52.037 0.086 0.000 0.710 61 A CB 1.210 20.284 19.000 0.124 0.000 1.282 61 A HN 0.685 nan 8.150 nan 0.000 0.399 62 D N 1.752 122.154 120.400 0.003 0.000 2.348 62 D HA 0.348 4.988 4.640 0.000 0.000 0.253 62 D C 0.414 176.626 176.300 -0.146 0.000 1.161 62 D CA 0.077 53.918 54.000 -0.265 0.000 0.876 62 D CB 0.785 41.501 40.800 -0.139 0.000 1.160 62 D HN 0.415 nan 8.370 nan 0.000 0.459 63 L N 2.925 124.042 121.223 -0.175 0.000 2.741 63 L HA 0.128 4.468 4.340 0.000 0.000 0.237 63 L C 0.750 177.581 176.870 -0.065 0.000 1.178 63 L CA -0.183 54.600 54.840 -0.095 0.000 0.973 63 L CB 0.043 42.047 42.059 -0.093 0.000 1.255 63 L HN 0.261 nan 8.230 nan 0.000 0.498 64 T N 0.623 115.131 114.554 -0.076 0.000 2.946 64 T HA -0.052 4.298 4.350 0.000 0.000 0.311 64 T C 0.468 175.163 174.700 -0.009 0.000 1.063 64 T CA -0.006 62.079 62.100 -0.024 0.000 1.139 64 T CB 0.399 69.261 68.868 -0.010 0.000 0.994 64 T HN 0.129 nan 8.240 nan 0.000 0.547 65 N N 2.005 120.708 118.700 0.005 0.000 2.454 65 N HA 0.239 4.979 4.740 0.000 0.000 0.260 65 N C -0.297 175.220 175.510 0.010 0.000 1.218 65 N CA 0.319 53.375 53.050 0.009 0.000 0.904 65 N CB 0.263 38.755 38.487 0.009 0.000 1.065 65 N HN 0.810 nan 8.380 nan 0.000 0.462 66 S N 1.774 117.480 115.700 0.012 0.000 2.655 66 S HA 0.211 4.681 4.470 0.000 0.000 0.266 66 S C 0.632 175.240 174.600 0.014 0.000 1.149 66 S CA -0.722 57.485 58.200 0.012 0.000 0.818 66 S CB 0.186 63.393 63.200 0.011 0.000 1.130 66 S HN 0.582 nan 8.310 nan 0.000 0.476 67 N N 0.726 119.433 118.700 0.012 0.000 2.289 67 N HA -0.131 4.609 4.740 0.000 0.000 0.184 67 N C 1.604 177.121 175.510 0.012 0.000 1.016 67 N CA 1.929 54.986 53.050 0.012 0.000 0.872 67 N CB -0.867 37.626 38.487 0.010 0.000 0.973 67 N HN 1.164 nan 8.380 nan 0.000 0.433 68 V N -2.729 117.191 119.914 0.011 0.000 3.647 68 V HA 0.197 4.317 4.120 0.000 0.000 0.279 68 V C 2.119 178.218 176.094 0.007 0.000 1.314 68 V CA -0.063 62.242 62.300 0.009 0.000 1.125 68 V CB -0.686 31.142 31.823 0.008 0.000 0.907 68 V HN 0.068 nan 8.190 nan 0.000 0.434 69 L N 1.562 122.791 121.223 0.010 0.000 2.046 69 L HA 0.105 4.445 4.340 0.000 0.000 0.208 69 L C -0.032 176.843 176.870 0.008 0.000 1.077 69 L CA 2.428 57.273 54.840 0.007 0.000 0.747 69 L CB -1.520 40.546 42.059 0.011 0.000 0.896 69 L HN 0.271 nan 8.230 nan 0.000 0.432 70 P HA -0.166 nan 4.420 nan 0.000 0.215 70 P C 1.540 178.838 177.300 -0.003 0.000 1.153 70 P CA 2.056 65.162 63.100 0.011 0.000 0.853 70 P CB -0.192 31.521 31.700 0.022 0.000 0.788 71 A N -0.833 121.987 122.820 -0.001 0.000 1.930 71 A HA -0.154 4.166 4.320 0.000 0.000 0.217 71 A C 2.356 179.938 177.584 -0.003 0.000 1.175 71 A CA 2.019 54.054 52.037 -0.004 0.000 0.627 71 A CB -1.517 17.482 19.000 -0.001 0.000 0.815 71 A HN 0.104 nan 8.150 nan 0.000 0.443 72 S N -0.740 114.958 115.700 -0.002 0.000 2.359 72 S HA -0.218 4.252 4.470 0.000 0.000 0.224 72 S C 1.962 176.557 174.600 -0.007 0.000 1.035 72 S CA 1.569 59.768 58.200 -0.002 0.000 1.018 72 S CB -0.698 62.499 63.200 -0.005 0.000 0.876 72 S HN 0.731 nan 8.310 nan 0.000 0.448 73 C N 1.201 120.491 119.300 -0.017 0.000 2.446 73 C HA -0.020 4.440 4.460 0.000 0.000 0.277 73 C C 2.754 177.740 174.990 -0.006 0.000 1.275 73 C CA 0.891 59.894 59.018 -0.025 0.000 1.727 73 C CB -1.200 26.519 27.740 -0.035 0.000 2.010 73 C HN 0.672 nan 8.230 nan 0.000 0.486 74 E N 1.771 121.966 120.200 -0.009 0.000 2.118 74 E HA -0.234 4.116 4.350 0.000 0.000 0.195 74 E C 1.917 178.525 176.600 0.014 0.000 0.992 74 E CA 1.894 58.291 56.400 -0.005 0.000 0.804 74 E CB -0.310 29.378 29.700 -0.021 0.000 0.741 74 E HN 0.584 nan 8.360 nan 0.000 0.458 75 E N 0.065 120.273 120.200 0.014 0.000 2.152 75 E HA -0.069 4.282 4.350 0.000 0.000 0.192 75 E C 1.895 178.523 176.600 0.046 0.000 0.983 75 E CA 1.126 57.541 56.400 0.025 0.000 0.818 75 E CB -0.314 29.396 29.700 0.017 0.000 0.758 75 E HN 0.486 nan 8.360 nan 0.000 0.467 76 I N 0.325 120.923 120.570 0.046 0.000 2.142 76 I HA -0.259 3.911 4.170 0.000 0.000 0.240 76 I C 1.909 178.088 176.117 0.103 0.000 1.078 76 I CA 0.696 62.036 61.300 0.068 0.000 1.343 76 I CB -0.292 37.727 38.000 0.030 0.000 1.046 76 I HN 0.176 nan 8.210 nan 0.000 0.405 77 I N 0.772 121.412 120.570 0.115 0.000 2.179 77 I HA -0.299 3.871 4.170 0.000 0.000 0.242 77 I C 2.313 178.588 176.117 0.262 0.000 1.088 77 I CA 1.668 63.087 61.300 0.198 0.000 1.357 77 I CB -1.815 36.303 38.000 0.196 0.000 1.051 77 I HN 0.341 nan 8.210 nan 0.000 0.409 78 N N 1.074 119.872 118.700 0.163 0.000 2.137 78 N HA -0.180 4.560 4.740 0.000 0.000 0.190 78 N C 1.885 177.482 175.510 0.144 0.000 1.017 78 N CA 1.808 54.944 53.050 0.144 0.000 0.859 78 N CB -0.025 38.491 38.487 0.049 0.000 1.002 78 N HN 0.177 nan 8.380 nan 0.000 0.428 79 S N -1.097 114.661 115.700 0.097 0.000 2.402 79 S HA -0.120 4.350 4.470 0.000 0.000 0.229 79 S C 2.197 176.797 174.600 -0.002 0.000 1.021 79 S CA 0.876 59.099 58.200 0.040 0.000 0.974 79 S CB -0.634 62.591 63.200 0.042 0.000 0.800 79 S HN 0.607 nan 8.310 nan 0.000 0.484 80 C N 0.827 120.169 119.300 0.069 0.000 2.432 80 C HA -0.056 4.404 4.460 0.000 0.000 0.277 80 C C 2.227 177.182 174.990 -0.059 0.000 1.249 80 C CA 0.601 59.647 59.018 0.045 0.000 1.725 80 C CB -1.590 26.192 27.740 0.071 0.000 2.028 80 C HN 0.587 nan 8.230 nan 0.000 0.477 81 F N 0.727 120.687 119.950 0.016 0.000 2.146 81 F HA -0.029 4.498 4.527 0.000 0.000 0.298 81 F C 2.626 178.398 175.800 -0.047 0.000 1.096 81 F CA 1.963 59.963 58.000 -0.000 0.000 1.275 81 F CB -0.620 38.370 39.000 -0.016 0.000 1.008 81 F HN 0.153 nan 8.300 nan 0.000 0.480 82 R N 0.420 120.979 120.500 0.098 0.000 2.091 82 R HA -0.201 4.139 4.340 0.000 0.000 0.238 82 R C 2.231 178.454 176.300 -0.128 0.000 1.136 82 R CA 1.590 57.686 56.100 -0.007 0.000 0.959 82 R CB -0.467 29.820 30.300 -0.021 0.000 0.856 82 R HN 0.281 nan 8.270 nan 0.000 0.437 83 A N -0.800 121.824 122.820 -0.327 0.000 1.898 83 A HA 0.010 4.330 4.320 0.000 0.000 0.214 83 A C 1.500 178.713 177.584 -0.619 0.000 1.183 83 A CA 0.929 52.553 52.037 -0.690 0.000 0.622 83 A CB -0.082 18.099 19.000 -1.364 0.000 0.824 83 A HN 0.437 nan 8.150 nan 0.000 0.444 84 F N -2.521 117.424 119.950 -0.008 0.000 2.831 84 F HA 0.387 4.914 4.527 0.000 0.000 0.334 84 F C 1.700 177.467 175.800 -0.055 0.000 1.071 84 F CA 0.327 58.304 58.000 -0.037 0.000 1.172 84 F CB 0.803 39.768 39.000 -0.059 0.000 1.054 84 F HN 0.352 nan 8.300 nan 0.000 0.572 85 G N 2.090 110.941 108.800 0.085 0.000 2.179 85 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 85 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 85 G C 0.152 175.084 174.900 0.053 0.000 0.977 85 G CA 0.300 45.468 45.100 0.113 0.000 0.641 85 G HN 0.541 nan 8.290 nan 0.000 0.533 86 R N -2.284 118.049 120.500 -0.279 0.000 2.709 86 R HA 0.633 4.973 4.340 0.000 0.000 0.270 86 R C -1.574 174.229 176.300 -0.827 0.000 1.038 86 R CA -0.419 55.355 56.100 -0.542 0.000 0.872 86 R CB 0.819 31.024 30.300 -0.158 0.000 1.259 86 R HN 0.732 nan 8.270 nan 0.000 0.473 87 C N 1.996 120.814 119.300 -0.802 0.000 2.571 87 C HA 0.406 4.866 4.460 0.000 0.000 0.343 87 C C -0.271 174.658 174.990 -0.101 0.000 1.082 87 C CA -0.324 58.458 59.018 -0.393 0.000 1.339 87 C CB 0.395 27.880 27.740 -0.425 0.000 1.893 87 C HN 1.029 nan 8.230 nan 0.000 0.445 88 D N 2.048 122.509 120.400 0.103 0.000 2.324 88 D HA 0.189 4.829 4.640 0.000 0.000 0.212 88 D C 0.095 176.649 176.300 0.424 0.000 0.984 88 D CA 0.792 54.926 54.000 0.224 0.000 0.885 88 D CB 0.516 41.421 40.800 0.175 0.000 0.996 88 D HN 0.382 nan 8.370 nan 0.000 0.505 89 V N 1.222 121.351 119.914 0.359 0.000 2.709 89 V HA 0.428 4.548 4.120 0.000 0.000 0.308 89 V C -1.401 174.721 176.094 0.047 0.000 1.062 89 V CA -1.000 61.382 62.300 0.137 0.000 0.901 89 V CB 2.554 34.365 31.823 -0.019 0.000 1.003 89 V HN -0.036 nan 8.190 nan 0.000 0.425 90 L N 5.932 127.011 121.223 -0.240 0.000 2.356 90 L HA 0.784 5.124 4.340 0.000 0.000 0.277 90 L C -0.892 175.858 176.870 -0.201 0.000 0.996 90 L CA -0.125 54.578 54.840 -0.230 0.000 0.822 90 L CB 1.936 43.737 42.059 -0.429 0.000 1.256 90 L HN 0.420 nan 8.230 nan 0.000 0.413 91 V N 5.124 124.967 119.914 -0.118 0.000 2.350 91 V HA 0.462 4.582 4.120 0.000 0.000 0.285 91 V C -0.264 175.788 176.094 -0.070 0.000 1.014 91 V CA -0.678 61.563 62.300 -0.098 0.000 0.831 91 V CB 1.247 33.022 31.823 -0.080 0.000 1.000 91 V HN 0.721 nan 8.190 nan 0.000 0.433 92 N N 3.974 122.627 118.700 -0.077 0.000 2.602 92 N HA 0.144 4.884 4.740 0.000 0.000 0.238 92 N C 0.677 176.168 175.510 -0.033 0.000 1.084 92 N CA 0.078 53.093 53.050 -0.059 0.000 0.952 92 N CB 1.002 39.449 38.487 -0.066 0.000 1.244 92 N HN 0.787 nan 8.380 nan 0.000 0.512 93 N N 1.302 119.996 118.700 -0.009 0.000 2.510 93 N HA 0.074 4.814 4.740 0.000 0.000 0.186 93 N C 0.265 175.800 175.510 0.041 0.000 1.051 93 N CA -0.153 52.904 53.050 0.012 0.000 0.877 93 N CB 0.299 38.796 38.487 0.018 0.000 1.183 93 N HN 0.377 nan 8.380 nan 0.000 0.443 94 A N 0.205 123.063 122.820 0.064 0.000 2.531 94 A HA 0.412 4.732 4.320 0.000 0.000 0.236 94 A C 0.011 177.648 177.584 0.088 0.000 1.062 94 A CA 0.417 52.516 52.037 0.104 0.000 0.760 94 A CB -0.058 19.025 19.000 0.139 0.000 0.995 94 A HN 0.298 nan 8.150 nan 0.000 0.501 95 S N 0.651 116.425 115.700 0.123 0.000 2.584 95 S HA 0.557 5.027 4.470 0.000 0.000 0.280 95 S C -0.551 174.170 174.600 0.202 0.000 1.162 95 S CA 0.039 58.330 58.200 0.153 0.000 0.951 95 S CB 0.648 63.947 63.200 0.165 0.000 1.108 95 S HN 2.036 nan 8.310 nan 0.000 0.464 96 A N 3.641 126.585 122.820 0.208 0.000 2.354 96 A HA 0.803 5.123 4.320 0.000 0.000 0.269 96 A C -0.740 177.013 177.584 0.282 0.000 1.109 96 A CA -0.340 51.840 52.037 0.238 0.000 0.800 96 A CB 0.139 19.253 19.000 0.191 0.000 1.045 96 A HN 1.340 nan 8.150 nan 0.000 0.489 97 F N 3.650 123.642 119.950 0.069 0.000 2.831 97 F HA 0.577 5.104 4.527 0.000 0.000 0.346 97 F C -1.422 174.458 175.800 0.133 0.000 1.224 97 F CA -0.508 57.469 58.000 -0.037 0.000 1.048 97 F CB 1.097 40.001 39.000 -0.160 0.000 1.339 97 F HN 0.752 nan 8.300 nan 0.000 0.514 98 Y N 4.048 124.127 120.300 -0.368 0.000 2.662 98 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 98 Y C -3.269 172.025 175.900 -1.011 0.000 1.185 98 Y CA -2.933 54.851 58.100 -0.527 0.000 1.074 98 Y CB 0.467 38.783 38.460 -0.240 0.000 1.330 98 Y HN 0.240 nan 8.280 nan 0.000 0.458 99 P HA 0.252 nan 4.420 nan 0.000 0.274 99 P C -0.414 176.628 177.300 -0.429 0.000 1.231 99 P CA -0.118 62.227 63.100 -1.259 0.000 0.790 99 P CB 1.366 32.538 31.700 -0.878 0.000 0.951 100 T N -1.606 112.741 114.554 -0.344 0.000 3.296 100 T HA 0.395 4.745 4.350 0.000 0.000 0.333 100 T C -2.814 171.832 174.700 -0.090 0.000 1.280 100 T CA -2.178 59.846 62.100 -0.127 0.000 1.558 100 T CB -0.126 68.696 68.868 -0.077 0.000 0.929 100 T HN 0.098 nan 8.240 nan 0.000 0.596 101 P HA 0.200 nan 4.420 nan 0.000 0.265 101 P C 0.966 178.255 177.300 -0.018 0.000 1.193 101 P CA -0.400 62.677 63.100 -0.038 0.000 0.765 101 P CB 0.751 32.431 31.700 -0.032 0.000 0.823 102 L N 1.741 122.961 121.223 -0.005 0.000 2.217 102 L HA -0.012 4.328 4.340 0.000 0.000 0.211 102 L C 1.042 177.911 176.870 -0.001 0.000 1.107 102 L CA 0.878 55.718 54.840 -0.001 0.000 0.783 102 L CB -0.155 41.908 42.059 0.006 0.000 0.919 102 L HN 0.198 nan 8.230 nan 0.000 0.442 114 K N 2.007 122.368 120.400 -0.064 0.000 2.382 114 K HA 0.413 4.733 4.320 0.000 0.000 0.275 114 K C 1.028 177.619 176.600 -0.016 0.000 1.009 114 K CA 0.269 56.532 56.287 -0.040 0.000 0.970 114 K CB 0.814 33.281 32.500 -0.056 0.000 0.934 114 K HN 0.300 nan 8.250 nan 0.000 0.479 115 T N -1.401 113.152 114.554 -0.001 0.000 2.868 115 T HA 0.011 4.361 4.350 0.000 0.000 0.292 115 T C 1.256 175.968 174.700 0.019 0.000 1.028 115 T CA -0.878 61.225 62.100 0.006 0.000 1.059 115 T CB 1.291 70.162 68.868 0.006 0.000 0.991 115 T HN 0.306 nan 8.240 nan 0.000 0.531 116 V N 1.685 121.608 119.914 0.016 0.000 2.407 116 V HA -0.157 3.963 4.120 0.000 0.000 0.248 116 V C 2.814 178.924 176.094 0.027 0.000 1.055 116 V CA 2.416 64.730 62.300 0.023 0.000 1.049 116 V CB -0.984 30.846 31.823 0.012 0.000 0.662 116 V HN 1.027 nan 8.190 nan 0.000 0.455 117 E N -0.921 119.291 120.200 0.020 0.000 2.153 117 E HA -0.218 4.132 4.350 0.000 0.000 0.194 117 E C 1.988 178.606 176.600 0.031 0.000 0.988 117 E CA 1.948 58.360 56.400 0.020 0.000 0.811 117 E CB -1.021 28.686 29.700 0.013 0.000 0.746 117 E HN 0.585 nan 8.360 nan 0.000 0.466 118 T N 1.583 116.160 114.554 0.038 0.000 2.812 118 T HA -0.117 4.233 4.350 0.000 0.000 0.264 118 T C 1.952 176.709 174.700 0.095 0.000 1.042 118 T CA 1.542 63.675 62.100 0.055 0.000 1.140 118 T CB -0.116 68.778 68.868 0.045 0.000 0.870 118 T HN 0.276 nan 8.240 nan 0.000 0.445 119 Q N 0.408 120.276 119.800 0.113 0.000 2.061 119 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 119 Q C 2.545 178.597 176.000 0.086 0.000 0.984 119 Q CA 1.297 57.207 55.803 0.178 0.000 0.846 119 Q CB -0.546 28.288 28.738 0.160 0.000 0.902 119 Q HN 0.314 nan 8.270 nan 0.000 0.421 120 V N 1.142 121.085 119.914 0.047 0.000 2.255 120 V HA -0.335 3.785 4.120 0.000 0.000 0.247 120 V C 2.312 178.418 176.094 0.020 0.000 1.051 120 V CA 1.994 64.305 62.300 0.018 0.000 1.018 120 V CB -1.103 30.727 31.823 0.011 0.000 0.641 120 V HN 0.464 nan 8.190 nan 0.000 0.445 121 A N -0.599 122.241 122.820 0.032 0.000 1.908 121 A HA -0.262 4.058 4.320 0.000 0.000 0.218 121 A C 2.175 179.782 177.584 0.038 0.000 1.181 121 A CA 2.086 54.140 52.037 0.029 0.000 0.627 121 A CB -0.469 18.550 19.000 0.032 0.000 0.818 121 A HN 0.666 nan 8.150 nan 0.000 0.445 122 E N -0.481 119.761 120.200 0.070 0.000 2.046 122 E HA -0.068 4.283 4.350 0.000 0.000 0.190 122 E C 1.990 178.622 176.600 0.052 0.000 0.982 122 E CA 1.088 57.541 56.400 0.089 0.000 0.800 122 E CB -0.221 29.597 29.700 0.197 0.000 0.756 122 E HN 0.606 nan 8.360 nan 0.000 0.449 123 L N 0.704 121.931 121.223 0.007 0.000 2.095 123 L HA -0.109 4.231 4.340 0.000 0.000 0.204 123 L C 2.265 179.128 176.870 -0.012 0.000 1.080 123 L CA 0.412 55.232 54.840 -0.033 0.000 0.759 123 L CB -0.135 41.852 42.059 -0.120 0.000 0.914 123 L HN 0.165 nan 8.230 nan 0.000 0.439 124 I N -0.101 120.461 120.570 -0.014 0.000 2.406 124 I HA -0.068 4.102 4.170 0.000 0.000 0.249 124 I C 2.603 178.715 176.117 -0.009 0.000 1.122 124 I CA 1.340 62.628 61.300 -0.019 0.000 1.431 124 I CB -1.994 35.992 38.000 -0.023 0.000 1.087 124 I HN 0.197 nan 8.210 nan 0.000 0.424 125 G N 1.575 110.377 108.800 0.002 0.000 2.511 125 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 125 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 125 G C 1.754 176.657 174.900 0.005 0.000 1.218 125 G CA 2.134 47.237 45.100 0.006 0.000 0.788 125 G HN 0.456 nan 8.290 nan 0.000 0.560 126 T N -0.751 113.811 114.554 0.013 0.000 2.746 126 T HA -0.105 4.245 4.350 0.000 0.000 0.267 126 T C 2.044 176.754 174.700 0.017 0.000 1.039 126 T CA 1.503 63.614 62.100 0.018 0.000 1.142 126 T CB -0.326 68.575 68.868 0.054 0.000 0.866 126 T HN 0.225 nan 8.240 nan 0.000 0.444 127 N N 1.276 119.984 118.700 0.014 0.000 2.446 127 N HA 0.267 5.007 4.740 0.000 0.000 0.179 127 N C 1.597 177.092 175.510 -0.024 0.000 1.054 127 N CA 1.065 54.109 53.050 -0.010 0.000 0.905 127 N CB 0.206 38.663 38.487 -0.049 0.000 0.973 127 N HN 0.680 nan 8.380 nan 0.000 0.448 128 A N -0.043 122.771 122.820 -0.011 0.000 1.773 128 A HA 0.208 4.528 4.320 0.000 0.000 0.210 128 A C 1.686 179.293 177.584 0.039 0.000 1.775 128 A CA -0.157 51.878 52.037 -0.003 0.000 1.157 128 A CB 0.084 19.067 19.000 -0.029 0.000 1.119 128 A HN -0.049 nan 8.150 nan 0.000 0.501 129 I N 1.245 121.835 120.570 0.033 0.000 2.202 129 I HA -0.134 4.036 4.170 0.000 0.000 0.242 129 I C 2.904 179.101 176.117 0.134 0.000 1.091 129 I CA 1.807 63.156 61.300 0.082 0.000 1.368 129 I CB -1.696 36.328 38.000 0.040 0.000 1.058 129 I HN 0.351 nan 8.210 nan 0.000 0.410 130 A N 1.773 124.627 122.820 0.056 0.000 1.877 130 A HA -0.117 4.203 4.320 0.000 0.000 0.216 130 A C 0.268 177.861 177.584 0.015 0.000 1.186 130 A CA 1.694 53.743 52.037 0.020 0.000 0.620 130 A CB -2.054 16.926 19.000 -0.034 0.000 0.822 130 A HN 0.269 nan 8.150 nan 0.000 0.443 131 P HA -0.208 nan 4.420 nan 0.000 0.216 131 P C 1.495 178.819 177.300 0.040 0.000 1.154 131 P CA 1.388 64.491 63.100 0.005 0.000 0.865 131 P CB -0.188 31.515 31.700 0.006 0.000 0.789 132 F N 0.149 120.075 119.950 -0.041 0.000 2.069 132 F HA -0.195 4.332 4.527 0.000 0.000 0.298 132 F C 1.959 177.747 175.800 -0.021 0.000 1.113 132 F CA 1.618 59.600 58.000 -0.030 0.000 1.214 132 F CB -1.047 37.938 39.000 -0.025 0.000 0.978 132 F HN -0.250 nan 8.300 nan 0.000 0.474 133 L N -0.151 120.989 121.223 -0.137 0.000 2.093 133 L HA -0.206 4.134 4.340 0.000 0.000 0.208 133 L C 2.501 179.260 176.870 -0.184 0.000 1.085 133 L CA 1.038 55.739 54.840 -0.233 0.000 0.755 133 L CB -0.736 41.315 42.059 -0.014 0.000 0.904 133 L HN 0.246 nan 8.230 nan 0.000 0.435 134 L N -0.869 120.292 121.223 -0.103 0.000 2.083 134 L HA -0.201 4.139 4.340 0.000 0.000 0.209 134 L C 2.603 179.446 176.870 -0.046 0.000 1.083 134 L CA 1.432 56.237 54.840 -0.059 0.000 0.752 134 L CB -0.827 41.199 42.059 -0.056 0.000 0.899 134 L HN 0.246 nan 8.230 nan 0.000 0.433 135 T N -0.551 113.933 114.554 -0.117 0.000 2.746 135 T HA -0.196 4.154 4.350 0.000 0.000 0.267 135 T C 1.956 176.596 174.700 -0.099 0.000 1.039 135 T CA 1.340 63.376 62.100 -0.107 0.000 1.142 135 T CB -0.149 68.640 68.868 -0.132 0.000 0.866 135 T HN 0.210 nan 8.240 nan 0.000 0.444 136 M N 0.999 120.432 119.600 -0.278 0.000 2.065 136 M HA -0.124 4.356 4.480 0.000 0.000 0.259 136 M C 2.686 178.906 176.300 -0.134 0.000 1.069 136 M CA 1.496 56.629 55.300 -0.278 0.000 1.110 136 M CB -0.477 31.853 32.600 -0.449 0.000 1.328 136 M HN 0.172 nan 8.290 nan 0.000 0.405 137 S N 0.141 115.788 115.700 -0.090 0.000 2.382 137 S HA -0.138 4.332 4.470 0.000 0.000 0.228 137 S C 1.577 176.196 174.600 0.031 0.000 1.027 137 S CA 1.169 59.348 58.200 -0.036 0.000 0.991 137 S CB -0.476 62.716 63.200 -0.013 0.000 0.823 137 S HN 0.430 nan 8.310 nan 0.000 0.469 138 F N 2.478 122.398 119.950 -0.050 0.000 2.075 138 F HA -0.125 4.403 4.527 0.000 0.000 0.297 138 F C 2.336 178.125 175.800 -0.018 0.000 1.113 138 F CA 1.288 59.294 58.000 0.010 0.000 1.218 138 F CB -0.607 38.388 39.000 -0.007 0.000 0.984 138 F HN 0.182 nan 8.300 nan 0.000 0.472 139 A N -0.328 122.575 122.820 0.137 0.000 1.898 139 A HA -0.225 4.096 4.320 0.000 0.000 0.216 139 A C 2.064 179.529 177.584 -0.197 0.000 1.181 139 A CA 1.673 53.680 52.037 -0.050 0.000 0.620 139 A CB -0.986 17.962 19.000 -0.087 0.000 0.819 139 A HN 0.530 nan 8.150 nan 0.000 0.442 140 Q N -0.353 119.347 119.800 -0.168 0.000 2.124 140 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 140 Q C 1.922 177.807 176.000 -0.192 0.000 0.977 140 Q CA 1.387 57.085 55.803 -0.175 0.000 0.850 140 Q CB -0.140 28.512 28.738 -0.143 0.000 0.901 140 Q HN 0.437 nan 8.270 nan 0.000 0.429 141 R N 0.208 120.577 120.500 -0.218 0.000 2.307 141 R HA 0.065 4.405 4.340 0.000 0.000 0.199 141 R C 0.384 176.504 176.300 -0.300 0.000 1.000 141 R CA 0.189 56.082 56.100 -0.345 0.000 1.023 141 R CB -0.098 29.927 30.300 -0.458 0.000 0.908 141 R HN 0.373 nan 8.270 nan 0.000 0.473 153 N N 1.039 119.766 118.700 0.045 0.000 2.716 153 N HA 0.371 5.111 4.740 0.000 0.000 0.245 153 N C -1.573 173.996 175.510 0.098 0.000 1.495 153 N CA -0.309 52.775 53.050 0.057 0.000 0.759 153 N CB 0.234 38.745 38.487 0.040 0.000 1.261 153 N HN 0.720 nan 8.380 nan 0.000 0.515 154 L N 1.289 122.586 121.223 0.122 0.000 2.326 154 L HA 0.649 4.989 4.340 0.000 0.000 0.278 154 L C 0.437 177.407 176.870 0.167 0.000 1.092 154 L CA -0.361 54.605 54.840 0.210 0.000 0.810 154 L CB 1.216 43.428 42.059 0.255 0.000 1.153 154 L HN 0.571 nan 8.230 nan 0.000 0.439 155 S N 2.981 118.762 115.700 0.136 0.000 2.611 155 S HA 0.715 5.185 4.470 0.000 0.000 0.268 155 S C -1.121 173.352 174.600 -0.212 0.000 1.156 155 S CA -0.919 57.266 58.200 -0.025 0.000 0.817 155 S CB 1.472 64.651 63.200 -0.035 0.000 1.122 155 S HN 0.406 nan 8.310 nan 0.000 0.466 156 I N 1.183 121.602 120.570 -0.252 0.000 2.545 156 I HA 0.632 4.802 4.170 0.000 0.000 0.292 156 I C -1.235 174.770 176.117 -0.186 0.000 1.040 156 I CA -1.145 59.961 61.300 -0.324 0.000 1.068 156 I CB 2.284 40.054 38.000 -0.383 0.000 1.251 156 I HN 0.530 nan 8.210 nan 0.000 0.424 157 V N 5.001 124.816 119.914 -0.164 0.000 2.443 157 V HA 0.393 4.513 4.120 0.000 0.000 0.293 157 V C -0.559 175.477 176.094 -0.096 0.000 1.021 157 V CA -0.788 61.446 62.300 -0.110 0.000 0.848 157 V CB 1.716 33.483 31.823 -0.094 0.000 0.998 157 V HN 0.625 nan 8.190 nan 0.000 0.424 158 N N 4.486 123.140 118.700 -0.076 0.000 2.419 158 N HA 0.417 5.158 4.740 0.000 0.000 0.277 158 N C -0.799 174.680 175.510 -0.051 0.000 1.006 158 N CA -0.592 52.420 53.050 -0.063 0.000 0.923 158 N CB 2.203 40.655 38.487 -0.058 0.000 1.140 158 N HN 0.406 nan 8.380 nan 0.000 0.488 159 L N 2.616 123.813 121.223 -0.044 0.000 2.342 159 L HA 0.211 4.551 4.340 0.000 0.000 0.285 159 L C 0.742 177.588 176.870 -0.040 0.000 1.095 159 L CA -0.009 54.809 54.840 -0.037 0.000 0.843 159 L CB -0.424 41.618 42.059 -0.027 0.000 1.201 159 L HN 0.567 nan 8.230 nan 0.000 0.445 160 C N 2.542 121.813 119.300 -0.049 0.000 1.709 160 C HA 0.515 4.975 4.460 0.000 0.000 0.229 160 C C 0.477 175.433 174.990 -0.058 0.000 3.002 160 C CA -0.425 58.553 59.018 -0.066 0.000 1.897 160 C CB 1.378 29.073 27.740 -0.075 0.000 2.506 160 C HN 0.787 nan 8.230 nan 0.000 0.288 161 D N -1.388 118.969 120.400 -0.072 0.000 2.738 161 D HA 0.370 5.010 4.640 0.000 0.000 0.218 161 D C 0.144 176.407 176.300 -0.061 0.000 1.345 161 D CA -0.076 53.894 54.000 -0.051 0.000 0.943 161 D CB 1.475 42.274 40.800 -0.002 0.000 1.514 161 D HN 0.514 nan 8.370 nan 0.000 0.585 162 A N 3.801 126.589 122.820 -0.053 0.000 2.070 162 A HA -0.099 4.221 4.320 0.000 0.000 0.220 162 A C 1.517 179.086 177.584 -0.025 0.000 1.159 162 A CA 0.989 53.001 52.037 -0.041 0.000 0.656 162 A CB -0.175 18.803 19.000 -0.036 0.000 0.800 162 A HN 0.554 nan 8.150 nan 0.000 0.453 163 M N 0.459 120.049 119.600 -0.018 0.000 2.493 163 M HA 0.076 4.557 4.480 0.000 0.000 0.244 163 M C 1.641 177.962 176.300 0.036 0.000 1.182 163 M CA 0.164 55.474 55.300 0.017 0.000 0.981 163 M CB -0.589 32.023 32.600 0.021 0.000 1.551 163 M HN 0.372 nan 8.290 nan 0.000 0.476 164 V N -1.547 118.356 119.914 -0.019 0.000 2.469 164 V HA -0.186 3.934 4.120 0.000 0.000 0.251 164 V C 1.240 177.398 176.094 0.108 0.000 1.064 164 V CA 1.820 64.090 62.300 -0.051 0.000 1.066 164 V CB -0.689 30.900 31.823 -0.390 0.000 0.667 164 V HN 0.292 nan 8.190 nan 0.000 0.461 165 D N -0.207 120.244 120.400 0.085 0.000 2.339 165 D HA 0.125 4.765 4.640 0.000 0.000 0.217 165 D C 0.726 177.093 176.300 0.110 0.000 1.050 165 D CA 0.419 54.498 54.000 0.132 0.000 0.856 165 D CB 0.365 41.222 40.800 0.096 0.000 0.922 165 D HN 0.625 nan 8.370 nan 0.000 0.518 166 Q N 1.055 120.917 119.800 0.104 0.000 3.122 166 Q HA 0.225 4.565 4.340 0.000 0.000 0.282 166 Q C -2.475 173.597 176.000 0.120 0.000 0.947 166 Q CA -1.311 54.555 55.803 0.105 0.000 0.812 166 Q CB 2.284 31.080 28.738 0.096 0.000 1.333 166 Q HN 0.054 nan 8.270 nan 0.000 0.430 167 P HA 0.140 nan 4.420 nan 0.000 0.276 167 P C -0.289 177.095 177.300 0.140 0.000 1.252 167 P CA -0.489 62.704 63.100 0.154 0.000 0.802 167 P CB 0.885 32.700 31.700 0.192 0.000 1.035 168 C N 1.674 121.029 119.300 0.090 0.000 2.634 168 C HA 0.127 4.587 4.460 0.000 0.000 0.418 168 C C 1.233 176.347 174.990 0.206 0.000 1.373 168 C CA -0.271 58.766 59.018 0.033 0.000 1.756 168 C CB -1.489 25.960 27.740 -0.486 0.000 2.589 168 C HN 0.578 nan 8.230 nan 0.000 0.602 169 M N 4.098 123.829 119.600 0.218 0.000 2.261 169 M HA 0.332 4.812 4.480 0.000 0.000 0.350 169 M C 0.982 177.484 176.300 0.337 0.000 1.343 169 M CA 1.307 56.744 55.300 0.228 0.000 1.003 169 M CB -0.538 32.164 32.600 0.169 0.000 1.848 169 M HN 1.249 nan 8.290 nan 0.000 0.456 170 A N 4.090 127.045 122.820 0.226 0.000 2.952 170 A HA -0.210 4.110 4.320 0.000 0.000 0.252 170 A C 0.148 177.755 177.584 0.038 0.000 1.323 170 A CA 1.161 53.267 52.037 0.115 0.000 0.957 170 A CB -2.693 16.331 19.000 0.041 0.000 1.130 170 A HN 0.788 nan 8.150 nan 0.000 0.799 171 F N 0.546 120.512 119.950 0.028 0.000 2.963 171 F HA 0.326 4.853 4.527 0.000 0.000 0.321 171 F C 1.673 177.526 175.800 0.088 0.000 1.234 171 F CA 0.571 58.588 58.000 0.028 0.000 1.296 171 F CB 0.303 39.323 39.000 0.034 0.000 0.981 171 F HN 0.163 nan 8.300 nan 0.000 0.507 172 S N 0.257 116.045 115.700 0.147 0.000 2.359 172 S HA -0.200 4.270 4.470 0.000 0.000 0.223 172 S C 2.266 176.913 174.600 0.079 0.000 1.039 172 S CA 1.439 59.699 58.200 0.100 0.000 1.042 172 S CB -0.261 62.966 63.200 0.044 0.000 0.915 172 S HN 0.458 nan 8.310 nan 0.000 0.439 173 L N -0.238 121.009 121.223 0.041 0.000 2.046 173 L HA -0.148 4.192 4.340 0.000 0.000 0.208 173 L C 2.378 179.266 176.870 0.030 0.000 1.077 173 L CA 1.691 56.536 54.840 0.009 0.000 0.747 173 L CB -0.609 41.431 42.059 -0.032 0.000 0.896 173 L HN 0.374 nan 8.230 nan 0.000 0.432 174 Y N 1.233 121.527 120.300 -0.010 0.000 2.097 174 Y HA -0.345 4.205 4.550 0.000 0.000 0.282 174 Y C 2.494 178.467 175.900 0.121 0.000 1.152 174 Y CA 2.226 60.365 58.100 0.066 0.000 1.136 174 Y CB -0.383 38.193 38.460 0.193 0.000 0.975 174 Y HN 0.209 nan 8.280 nan 0.000 0.498 175 N N -0.079 118.658 118.700 0.063 0.000 2.166 175 N HA -0.191 4.549 4.740 0.000 0.000 0.186 175 N C 1.758 177.301 175.510 0.056 0.000 1.019 175 N CA 1.962 55.036 53.050 0.041 0.000 0.856 175 N CB -0.313 38.309 38.487 0.226 0.000 0.993 175 N HN 0.498 nan 8.380 nan 0.000 0.426 176 M N -0.755 118.858 119.600 0.021 0.000 2.108 176 M HA -0.049 4.432 4.480 0.000 0.000 0.261 176 M C 2.164 178.448 176.300 -0.026 0.000 1.066 176 M CA 1.729 57.029 55.300 -0.001 0.000 1.107 176 M CB -0.615 31.971 32.600 -0.023 0.000 1.356 176 M HN 0.295 nan 8.290 nan 0.000 0.406 177 G N 0.404 109.147 108.800 -0.095 0.000 2.421 177 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 177 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 177 G C 1.677 176.489 174.900 -0.148 0.000 1.171 177 G CA 0.758 45.788 45.100 -0.116 0.000 0.775 177 G HN 0.238 nan 8.290 nan 0.000 0.543 178 K N 0.138 120.377 120.400 -0.269 0.000 2.097 178 K HA -0.014 4.306 4.320 0.000 0.000 0.205 178 K C 2.075 178.576 176.600 -0.167 0.000 1.050 178 K CA 0.675 56.806 56.287 -0.259 0.000 0.938 178 K CB -0.556 31.698 32.500 -0.410 0.000 0.718 178 K HN 0.438 nan 8.250 nan 0.000 0.442 179 H N 0.482 119.476 119.070 -0.127 0.000 2.321 179 H HA -0.041 4.515 4.556 0.000 0.000 0.300 179 H C 1.957 177.245 175.328 -0.066 0.000 1.087 179 H CA 1.519 57.522 56.048 -0.076 0.000 1.319 179 H CB 0.117 29.844 29.762 -0.058 0.000 1.379 179 H HN 0.188 nan 8.280 nan 0.000 0.501 180 A N 1.121 123.970 122.820 0.049 0.000 1.940 180 A HA -0.166 4.154 4.320 0.000 0.000 0.219 180 A C 2.469 180.044 177.584 -0.015 0.000 1.176 180 A CA 1.370 53.407 52.037 -0.000 0.000 0.631 180 A CB -0.751 18.232 19.000 -0.028 0.000 0.814 180 A HN 0.288 nan 8.150 nan 0.000 0.446 181 L N -0.242 120.960 121.223 -0.035 0.000 2.141 181 L HA -0.080 4.260 4.340 0.000 0.000 0.209 181 L C 2.365 179.212 176.870 -0.038 0.000 1.094 181 L CA 1.568 56.386 54.840 -0.037 0.000 0.763 181 L CB -0.379 41.644 42.059 -0.060 0.000 0.908 181 L HN 0.164 nan 8.230 nan 0.000 0.437 182 V N -0.306 119.576 119.914 -0.052 0.000 2.358 182 V HA -0.187 3.933 4.120 0.000 0.000 0.246 182 V C 2.593 178.677 176.094 -0.016 0.000 1.047 182 V CA 1.715 63.987 62.300 -0.047 0.000 1.035 182 V CB -1.528 30.253 31.823 -0.071 0.000 0.658 182 V HN 0.597 nan 8.190 nan 0.000 0.452 183 G N -0.013 108.787 108.800 -0.001 0.000 2.440 183 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 183 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 183 G C 1.591 176.497 174.900 0.010 0.000 1.154 183 G CA 1.235 46.339 45.100 0.007 0.000 0.767 183 G HN 0.450 nan 8.290 nan 0.000 0.552 184 L N 1.007 122.239 121.223 0.014 0.000 2.017 184 L HA -0.004 4.336 4.340 0.000 0.000 0.208 184 L C 2.880 179.767 176.870 0.027 0.000 1.073 184 L CA 2.680 57.546 54.840 0.043 0.000 0.745 184 L CB -1.094 41.003 42.059 0.063 0.000 0.894 184 L HN 0.187 nan 8.230 nan 0.000 0.432 185 T N -0.419 114.136 114.554 0.002 0.000 2.665 185 T HA -0.262 4.088 4.350 0.000 0.000 0.268 185 T C 1.808 176.504 174.700 -0.006 0.000 1.035 185 T CA 2.078 64.170 62.100 -0.013 0.000 1.151 185 T CB -0.258 68.595 68.868 -0.026 0.000 0.862 185 T HN 0.524 nan 8.240 nan 0.000 0.438 186 Q N 0.554 120.353 119.800 -0.001 0.000 2.016 186 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 186 Q C 2.843 178.851 176.000 0.013 0.000 0.978 186 Q CA 1.437 57.241 55.803 0.002 0.000 0.833 186 Q CB -0.239 28.501 28.738 0.003 0.000 0.895 186 Q HN 0.381 nan 8.270 nan 0.000 0.427 187 S N 0.877 116.591 115.700 0.023 0.000 2.370 187 S HA -0.186 4.284 4.470 0.000 0.000 0.226 187 S C 2.028 176.657 174.600 0.048 0.000 1.033 187 S CA 1.203 59.425 58.200 0.038 0.000 1.011 187 S CB -0.269 62.961 63.200 0.050 0.000 0.852 187 S HN 0.493 nan 8.310 nan 0.000 0.457 188 A N 1.241 124.089 122.820 0.045 0.000 1.930 188 A HA 0.337 4.657 4.320 0.000 0.000 0.215 188 A C 2.329 179.931 177.584 0.031 0.000 1.176 188 A CA 1.326 53.389 52.037 0.042 0.000 0.632 188 A CB -0.965 18.050 19.000 0.026 0.000 0.819 188 A HN 0.481 nan 8.150 nan 0.000 0.445 189 A N 0.075 122.903 122.820 0.013 0.000 1.883 189 A HA -0.129 4.191 4.320 0.000 0.000 0.217 189 A C 2.185 179.777 177.584 0.013 0.000 1.186 189 A CA 1.630 53.668 52.037 0.003 0.000 0.624 189 A CB -0.699 18.292 19.000 -0.015 0.000 0.822 189 A HN 0.466 nan 8.150 nan 0.000 0.444 190 L N -1.105 120.129 121.223 0.017 0.000 1.989 190 L HA -0.228 4.112 4.340 0.000 0.000 0.211 190 L C 2.769 179.666 176.870 0.045 0.000 1.071 190 L CA 2.116 56.969 54.840 0.021 0.000 0.749 190 L CB -0.359 41.713 42.059 0.021 0.000 0.890 190 L HN 0.614 nan 8.230 nan 0.000 0.431 191 E N -0.081 120.160 120.200 0.068 0.000 2.158 191 E HA -0.146 4.204 4.350 0.000 0.000 0.191 191 E C 2.061 178.775 176.600 0.189 0.000 0.982 191 E CA 0.617 57.083 56.400 0.110 0.000 0.823 191 E CB 0.156 29.918 29.700 0.104 0.000 0.766 191 E HN 0.478 nan 8.360 nan 0.000 0.468 192 L N -0.089 121.233 121.223 0.165 0.000 2.567 192 L HA 0.230 4.570 4.340 0.000 0.000 0.225 192 L C 2.294 179.300 176.870 0.226 0.000 1.119 192 L CA 0.223 55.217 54.840 0.255 0.000 0.871 192 L CB 0.018 42.162 42.059 0.142 0.000 1.036 192 L HN 0.121 nan 8.230 nan 0.000 0.459 193 A N 1.532 124.420 122.820 0.113 0.000 1.908 193 A HA -0.120 4.200 4.320 0.000 0.000 0.218 193 A C -0.060 177.541 177.584 0.029 0.000 1.181 193 A CA 1.573 53.640 52.037 0.049 0.000 0.627 193 A CB -1.643 17.356 19.000 -0.003 0.000 0.818 193 A HN 0.278 nan 8.150 nan 0.000 0.445 194 P HA -0.117 nan 4.420 nan 0.000 0.225 194 P C 0.315 177.476 177.300 -0.232 0.000 1.148 194 P CA 0.976 63.978 63.100 -0.163 0.000 0.779 194 P CB -0.173 31.351 31.700 -0.293 0.000 0.780 195 Y N -1.812 118.500 120.300 0.020 0.000 2.457 195 Y HA 0.351 4.901 4.550 0.000 0.000 0.263 195 Y C 1.827 177.748 175.900 0.035 0.000 1.164 195 Y CA 0.342 58.457 58.100 0.026 0.000 1.274 195 Y CB -0.363 38.117 38.460 0.034 0.000 1.097 195 Y HN -0.035 nan 8.280 nan 0.000 0.523 196 G N 1.178 110.063 108.800 0.141 0.000 2.143 196 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 196 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 196 G C -0.070 174.902 174.900 0.120 0.000 0.991 196 G CA 0.078 45.238 45.100 0.100 0.000 0.689 196 G HN 0.350 nan 8.290 nan 0.000 0.522 197 I N 0.923 121.586 120.570 0.155 0.000 2.312 197 I HA 0.393 4.563 4.170 0.000 0.000 0.290 197 I C 0.947 177.112 176.117 0.079 0.000 1.008 197 I CA -0.771 60.622 61.300 0.155 0.000 1.226 197 I CB 0.941 39.078 38.000 0.228 0.000 1.371 197 I HN 0.027 nan 8.210 nan 0.000 0.468 198 R N 4.806 125.328 120.500 0.036 0.000 2.459 198 R HA 0.692 5.032 4.340 0.000 0.000 0.281 198 R C -1.036 175.240 176.300 -0.039 0.000 1.050 198 R CA -0.686 55.407 56.100 -0.012 0.000 1.055 198 R CB 1.654 31.935 30.300 -0.033 0.000 1.045 198 R HN 0.344 nan 8.270 nan 0.000 0.495 199 V N 2.953 122.838 119.914 -0.047 0.000 2.524 199 V HA 0.375 4.495 4.120 0.000 0.000 0.297 199 V C -0.598 175.463 176.094 -0.055 0.000 1.035 199 V CA -0.923 61.339 62.300 -0.065 0.000 0.867 199 V CB 1.546 33.338 31.823 -0.052 0.000 1.004 199 V HN 0.801 nan 8.190 nan 0.000 0.426 200 N N 2.022 120.684 118.700 -0.062 0.000 2.697 200 N HA 0.768 5.508 4.740 0.000 0.000 0.272 200 N C -0.386 175.098 175.510 -0.044 0.000 1.381 200 N CA -0.398 52.626 53.050 -0.044 0.000 0.797 200 N CB 2.873 41.339 38.487 -0.036 0.000 1.523 200 N HN 0.819 nan 8.380 nan 0.000 0.518 201 G N -0.490 108.293 108.800 -0.028 0.000 2.563 201 G HA2 0.598 4.558 3.960 0.000 0.000 0.302 201 G HA3 0.598 4.558 3.960 0.000 0.000 0.302 201 G C -1.365 173.525 174.900 -0.016 0.000 1.301 201 G CA -0.321 44.761 45.100 -0.031 0.000 0.965 201 G HN 0.246 nan 8.290 nan 0.000 0.480 202 V N 0.516 120.416 119.914 -0.023 0.000 2.487 202 V HA 0.705 4.825 4.120 0.000 0.000 0.298 202 V C 0.121 176.197 176.094 -0.031 0.000 1.028 202 V CA -0.724 61.566 62.300 -0.016 0.000 0.860 202 V CB 1.620 33.437 31.823 -0.012 0.000 0.991 202 V HN 1.150 nan 8.190 nan 0.000 0.427 203 A N 7.211 130.012 122.820 -0.032 0.000 2.508 203 A HA 0.809 5.130 4.320 0.000 0.000 0.336 203 A C -2.760 174.795 177.584 -0.048 0.000 1.360 203 A CA -1.631 50.380 52.037 -0.044 0.000 0.841 203 A CB 0.492 19.465 19.000 -0.046 0.000 1.136 203 A HN 0.591 nan 8.150 nan 0.000 0.489 204 P HA 0.265 nan 4.420 nan 0.000 0.272 204 P C 0.990 178.237 177.300 -0.087 0.000 1.223 204 P CA 0.247 63.303 63.100 -0.073 0.000 0.784 204 P CB 1.293 32.938 31.700 -0.091 0.000 0.923 205 G N 0.734 109.480 108.800 -0.089 0.000 2.549 205 G HA2 0.164 4.124 3.960 0.000 0.000 0.219 205 G HA3 0.164 4.124 3.960 0.000 0.000 0.219 205 G C -0.376 174.416 174.900 -0.179 0.000 1.677 205 G CA 0.214 45.253 45.100 -0.102 0.000 0.929 205 G HN 0.527 nan 8.290 nan 0.000 0.549 206 V N 1.188 121.006 119.914 -0.161 0.000 2.409 206 V HA 0.708 4.828 4.120 0.000 0.000 0.291 206 V C -1.081 174.922 176.094 -0.151 0.000 1.020 206 V CA -0.519 61.644 62.300 -0.228 0.000 0.848 206 V CB 1.620 33.297 31.823 -0.243 0.000 0.990 206 V HN 0.403 nan 8.190 nan 0.000 0.430 207 S N 6.448 122.045 115.700 -0.171 0.000 2.547 207 S HA 0.587 5.057 4.470 0.000 0.000 0.281 207 S C -0.420 174.112 174.600 -0.113 0.000 1.118 207 S CA -0.682 57.447 58.200 -0.118 0.000 0.947 207 S CB 1.626 64.761 63.200 -0.108 0.000 1.053 207 S HN 1.062 nan 8.310 nan 0.000 0.482 208 L N 2.857 124.035 121.223 -0.074 0.000 3.844 208 L HA -0.155 4.185 4.340 0.000 0.000 0.580 208 L C -1.027 175.802 176.870 -0.068 0.000 1.156 208 L CA -0.217 54.589 54.840 -0.058 0.000 0.848 208 L CB -0.651 41.377 42.059 -0.052 0.000 1.283 208 L HN 0.550 nan 8.230 nan 0.000 0.803 209 L N 4.473 125.661 121.223 -0.059 0.000 2.490 209 L HA 0.197 4.537 4.340 0.000 0.000 0.274 209 L C -1.228 175.629 176.870 -0.023 0.000 1.201 209 L CA -1.024 53.785 54.840 -0.051 0.000 0.869 209 L CB -0.155 41.893 42.059 -0.019 0.000 1.123 209 L HN 0.243 nan 8.230 nan 0.000 0.484 210 P HA -0.014 nan 4.420 nan 0.000 0.263 210 P C 1.187 178.494 177.300 0.012 0.000 1.195 210 P CA -0.146 62.956 63.100 0.003 0.000 0.762 210 P CB 0.458 32.169 31.700 0.019 0.000 0.799 211 V N 1.739 121.658 119.914 0.009 0.000 2.439 211 V HA -0.288 3.833 4.120 0.000 0.000 0.253 211 V C 2.031 178.135 176.094 0.017 0.000 1.074 211 V CA 2.149 64.455 62.300 0.011 0.000 1.076 211 V CB -1.987 29.840 31.823 0.006 0.000 0.664 211 V HN 0.504 nan 8.190 nan 0.000 0.461 212 A N -0.227 122.605 122.820 0.020 0.000 2.119 212 A HA 0.212 4.532 4.320 0.000 0.000 0.216 212 A C 1.514 179.118 177.584 0.032 0.000 1.152 212 A CA 0.847 52.899 52.037 0.024 0.000 0.708 212 A CB -0.412 18.603 19.000 0.025 0.000 0.805 212 A HN 0.673 nan 8.150 nan 0.000 0.460 213 M N 1.360 120.983 119.600 0.038 0.000 2.269 213 M HA 0.272 4.752 4.480 0.000 0.000 0.350 213 M C 0.704 177.032 176.300 0.046 0.000 1.429 213 M CA 0.050 55.381 55.300 0.051 0.000 1.063 213 M CB 0.244 32.881 32.600 0.062 0.000 1.841 213 M HN 0.315 nan 8.290 nan 0.000 0.455 214 G N 4.042 112.870 108.800 0.048 0.000 2.321 214 G HA2 -0.027 3.933 3.960 0.000 0.000 0.237 214 G HA3 -0.027 3.933 3.960 0.000 0.000 0.237 214 G C 0.595 175.521 174.900 0.043 0.000 1.282 214 G CA -0.483 44.641 45.100 0.040 0.000 0.886 214 G HN 0.905 nan 8.290 nan 0.000 0.528 215 E N 1.269 121.489 120.200 0.033 0.000 2.118 215 E HA -0.173 4.177 4.350 0.000 0.000 0.195 215 E C 2.492 179.112 176.600 0.034 0.000 0.992 215 E CA 1.362 57.782 56.400 0.032 0.000 0.804 215 E CB 0.035 29.749 29.700 0.022 0.000 0.741 215 E HN 0.882 nan 8.360 nan 0.000 0.458 216 E N 1.151 121.367 120.200 0.028 0.000 2.110 216 E HA -0.238 4.112 4.350 0.000 0.000 0.193 216 E C 1.857 178.473 176.600 0.027 0.000 0.988 216 E CA 1.507 57.920 56.400 0.021 0.000 0.804 216 E CB -0.212 29.497 29.700 0.014 0.000 0.745 216 E HN 0.211 nan 8.360 nan 0.000 0.458 217 E N 1.192 121.420 120.200 0.047 0.000 2.112 217 E HA -0.049 4.301 4.350 0.000 0.000 0.190 217 E C 2.035 178.710 176.600 0.125 0.000 0.979 217 E CA 1.075 57.519 56.400 0.073 0.000 0.814 217 E CB 0.022 29.780 29.700 0.098 0.000 0.762 217 E HN 0.241 nan 8.360 nan 0.000 0.460 218 K N 0.211 120.677 120.400 0.111 0.000 2.063 218 K HA -0.159 4.161 4.320 0.000 0.000 0.208 218 K C 1.471 178.138 176.600 0.112 0.000 1.048 218 K CA 1.542 57.901 56.287 0.122 0.000 0.928 218 K CB -0.094 32.450 32.500 0.073 0.000 0.713 218 K HN 0.154 nan 8.250 nan 0.000 0.442 219 D N 0.411 120.851 120.400 0.066 0.000 2.219 219 D HA -0.090 4.550 4.640 0.000 0.000 0.205 219 D C 1.507 177.820 176.300 0.023 0.000 0.970 219 D CA 1.054 55.079 54.000 0.041 0.000 0.851 219 D CB 0.122 40.934 40.800 0.020 0.000 0.943 219 D HN 0.153 nan 8.370 nan 0.000 0.488 220 K N -0.915 119.485 120.400 0.001 0.000 2.103 220 K HA -0.091 4.229 4.320 0.000 0.000 0.204 220 K C 1.967 178.475 176.600 -0.154 0.000 1.052 220 K CA 0.743 56.967 56.287 -0.104 0.000 0.945 220 K CB -0.069 32.328 32.500 -0.172 0.000 0.722 220 K HN 0.235 nan 8.250 nan 0.000 0.443 221 W N 1.130 122.423 121.300 -0.011 0.000 2.453 221 W HA 0.028 4.688 4.660 0.000 0.000 0.289 221 W C 2.242 178.748 176.519 -0.021 0.000 1.215 221 W CA 0.336 57.670 57.345 -0.018 0.000 1.297 221 W CB 0.111 29.558 29.460 -0.021 0.000 1.113 221 W HN -0.040 nan 8.180 nan 0.000 0.551 222 R N 0.236 120.853 120.500 0.195 0.000 2.091 222 R HA -0.130 4.210 4.340 0.000 0.000 0.238 222 R C 2.087 178.423 176.300 0.061 0.000 1.136 222 R CA 1.439 57.603 56.100 0.107 0.000 0.959 222 R CB -0.424 29.918 30.300 0.070 0.000 0.856 222 R HN 0.143 nan 8.270 nan 0.000 0.437 223 R N 0.503 121.020 120.500 0.028 0.000 2.193 223 R HA -0.096 4.244 4.340 0.000 0.000 0.229 223 R C 1.856 178.149 176.300 -0.012 0.000 1.110 223 R CA 1.125 57.222 56.100 -0.005 0.000 0.988 223 R CB 0.027 30.309 30.300 -0.031 0.000 0.871 223 R HN 0.192 nan 8.270 nan 0.000 0.458 224 K N 0.057 120.458 120.400 0.002 0.000 2.296 224 K HA 0.042 4.362 4.320 0.000 0.000 0.200 224 K C 0.286 176.903 176.600 0.027 0.000 1.048 224 K CA 0.372 56.659 56.287 -0.000 0.000 0.966 224 K CB 0.414 32.921 32.500 0.012 0.000 0.754 224 K HN -0.073 nan 8.250 nan 0.000 0.466 225 V N 3.488 123.431 119.914 0.049 0.000 2.439 225 V HA 0.020 4.140 4.120 0.000 0.000 0.271 225 V C -1.692 174.409 176.094 0.012 0.000 1.040 225 V CA -1.038 61.286 62.300 0.039 0.000 1.002 225 V CB 0.928 32.778 31.823 0.044 0.000 1.000 225 V HN 0.053 nan 8.190 nan 0.000 0.477 226 P HA -0.102 nan 4.420 nan 0.000 0.215 226 P C 0.569 177.866 177.300 -0.005 0.000 1.153 226 P CA 0.597 63.693 63.100 -0.007 0.000 0.853 226 P CB 0.192 31.885 31.700 -0.012 0.000 0.788 227 L N -0.205 121.016 121.223 -0.003 0.000 2.375 227 L HA 0.445 4.785 4.340 0.000 0.000 0.276 227 L C 1.099 177.967 176.870 -0.003 0.000 1.162 227 L CA 0.474 55.311 54.840 -0.005 0.000 0.991 227 L CB -1.164 40.890 42.059 -0.008 0.000 1.315 227 L HN 0.310 nan 8.230 nan 0.000 0.431 228 G N 3.021 111.820 108.800 -0.002 0.000 2.175 228 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 228 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 228 G C 0.685 175.587 174.900 0.004 0.000 0.982 228 G CA 0.035 45.134 45.100 -0.001 0.000 0.641 228 G HN 0.608 nan 8.290 nan 0.000 0.527 229 R N -1.096 119.409 120.500 0.007 0.000 3.422 229 R HA -0.190 4.150 4.340 0.000 0.000 0.267 229 R C 0.694 177.007 176.300 0.021 0.000 1.074 229 R CA 2.036 58.144 56.100 0.013 0.000 0.718 229 R CB -1.653 28.651 30.300 0.007 0.000 1.157 229 R HN 1.284 nan 8.270 nan 0.000 0.440 230 R N -0.947 119.566 120.500 0.022 0.000 2.710 230 R HA 0.419 4.759 4.340 0.000 0.000 0.270 230 R C -0.668 175.643 176.300 0.019 0.000 1.021 230 R CA -1.196 54.917 56.100 0.022 0.000 0.889 230 R CB 1.236 31.543 30.300 0.011 0.000 1.243 230 R HN 0.053 nan 8.270 nan 0.000 0.464 231 E N 1.946 122.154 120.200 0.014 0.000 2.371 231 E HA 0.356 4.706 4.350 0.000 0.000 0.257 231 E C -0.488 176.100 176.600 -0.020 0.000 1.134 231 E CA -0.451 55.944 56.400 -0.008 0.000 0.919 231 E CB 0.983 30.669 29.700 -0.023 0.000 1.025 231 E HN 0.664 nan 8.360 nan 0.000 0.438 232 A N 1.828 124.627 122.820 -0.034 0.000 2.407 232 A HA 0.281 4.602 4.320 0.000 0.000 0.248 232 A C 0.533 178.097 177.584 -0.033 0.000 1.082 232 A CA 0.056 52.073 52.037 -0.033 0.000 0.785 232 A CB -0.063 18.912 19.000 -0.042 0.000 1.020 232 A HN 0.735 nan 8.150 nan 0.000 0.489 233 S N 1.284 116.969 115.700 -0.025 0.000 2.600 233 S HA 0.443 4.913 4.470 0.000 0.000 0.265 233 S C 1.246 175.830 174.600 -0.027 0.000 1.325 233 S CA -0.132 58.054 58.200 -0.023 0.000 1.002 233 S CB 1.123 64.314 63.200 -0.016 0.000 0.921 233 S HN 1.590 nan 8.310 nan 0.000 0.554 234 A N 0.896 123.700 122.820 -0.026 0.000 1.972 234 A HA -0.027 4.293 4.320 0.000 0.000 0.219 234 A C 1.978 179.551 177.584 -0.019 0.000 1.169 234 A CA 1.570 53.592 52.037 -0.025 0.000 0.635 234 A CB -1.057 17.930 19.000 -0.022 0.000 0.810 234 A HN 0.896 nan 8.150 nan 0.000 0.446 235 E N -0.051 120.141 120.200 -0.014 0.000 2.110 235 E HA -0.184 4.166 4.350 0.000 0.000 0.193 235 E C 2.176 178.771 176.600 -0.008 0.000 0.988 235 E CA 1.460 57.856 56.400 -0.008 0.000 0.804 235 E CB -0.246 29.451 29.700 -0.004 0.000 0.745 235 E HN 0.751 nan 8.360 nan 0.000 0.458 236 Q N -0.226 119.566 119.800 -0.013 0.000 2.119 236 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 236 Q C 1.925 177.915 176.000 -0.016 0.000 0.972 236 Q CA 0.867 56.661 55.803 -0.015 0.000 0.847 236 Q CB -0.001 28.726 28.738 -0.020 0.000 0.903 236 Q HN 0.287 nan 8.270 nan 0.000 0.433 237 I N 0.615 121.173 120.570 -0.020 0.000 2.179 237 I HA -0.212 3.958 4.170 0.000 0.000 0.242 237 I C 2.358 178.468 176.117 -0.012 0.000 1.088 237 I CA 1.326 62.614 61.300 -0.021 0.000 1.357 237 I CB -1.646 36.335 38.000 -0.032 0.000 1.051 237 I HN 0.114 nan 8.210 nan 0.000 0.409 238 A N 0.719 123.533 122.820 -0.011 0.000 1.940 238 A HA -0.231 4.089 4.320 0.000 0.000 0.219 238 A C 1.987 179.575 177.584 0.007 0.000 1.176 238 A CA 1.947 53.980 52.037 -0.007 0.000 0.631 238 A CB -0.652 18.344 19.000 -0.007 0.000 0.814 238 A HN 0.365 nan 8.150 nan 0.000 0.446 239 D N 0.058 120.465 120.400 0.012 0.000 2.123 239 D HA -0.101 4.539 4.640 0.000 0.000 0.196 239 D C 2.200 178.537 176.300 0.062 0.000 0.992 239 D CA 1.589 55.607 54.000 0.029 0.000 0.833 239 D CB -0.357 40.450 40.800 0.012 0.000 0.954 239 D HN 0.453 nan 8.370 nan 0.000 0.455 240 A N 0.383 123.232 122.820 0.049 0.000 1.929 240 A HA -0.083 4.237 4.320 0.000 0.000 0.216 240 A C 2.528 180.183 177.584 0.118 0.000 1.176 240 A CA 0.882 52.974 52.037 0.093 0.000 0.628 240 A CB -0.542 18.486 19.000 0.046 0.000 0.816 240 A HN 0.134 nan 8.150 nan 0.000 0.444 241 V N 0.695 120.637 119.914 0.047 0.000 2.261 241 V HA -0.251 3.869 4.120 0.000 0.000 0.246 241 V C 2.435 178.529 176.094 -0.000 0.000 1.047 241 V CA 1.763 64.066 62.300 0.005 0.000 1.015 241 V CB -0.699 31.104 31.823 -0.034 0.000 0.642 241 V HN 0.499 nan 8.190 nan 0.000 0.446 242 I N -0.185 120.396 120.570 0.018 0.000 2.151 242 I HA -0.281 3.889 4.170 0.000 0.000 0.243 242 I C 2.363 178.523 176.117 0.073 0.000 1.080 242 I CA 1.937 63.253 61.300 0.026 0.000 1.339 242 I CB -1.330 36.700 38.000 0.049 0.000 1.039 242 I HN 0.394 nan 8.210 nan 0.000 0.409 243 F N 1.691 121.636 119.950 -0.009 0.000 2.069 243 F HA -0.217 4.310 4.527 0.000 0.000 0.298 243 F C 2.406 178.209 175.800 0.004 0.000 1.113 243 F CA 1.685 59.687 58.000 0.002 0.000 1.214 243 F CB -0.619 38.380 39.000 -0.000 0.000 0.978 243 F HN -0.065 nan 8.300 nan 0.000 0.474 244 L N 0.205 121.322 121.223 -0.177 0.000 2.131 244 L HA -0.171 4.169 4.340 0.000 0.000 0.210 244 L C 2.402 179.135 176.870 -0.229 0.000 1.092 244 L CA 1.298 55.972 54.840 -0.276 0.000 0.759 244 L CB -0.770 41.248 42.059 -0.070 0.000 0.903 244 L HN 0.317 nan 8.230 nan 0.000 0.435 245 V N -3.904 115.923 119.914 -0.145 0.000 3.306 245 V HA 0.049 4.169 4.120 0.000 0.000 0.264 245 V C 1.430 177.496 176.094 -0.046 0.000 1.149 245 V CA 0.310 62.558 62.300 -0.087 0.000 1.143 245 V CB -0.651 31.114 31.823 -0.097 0.000 0.767 245 V HN 0.399 nan 8.190 nan 0.000 0.476 246 S N 0.847 116.484 115.700 -0.105 0.000 2.614 246 S HA 0.497 4.967 4.470 0.000 0.000 0.265 246 S C 1.450 175.994 174.600 -0.092 0.000 1.303 246 S CA 0.195 58.359 58.200 -0.060 0.000 1.000 246 S CB 1.003 64.176 63.200 -0.045 0.000 0.935 246 S HN 0.638 nan 8.310 nan 0.000 0.551 247 G N 0.424 109.203 108.800 -0.036 0.000 2.535 247 G HA2 -0.063 3.897 3.960 0.000 0.000 0.218 247 G HA3 -0.063 3.897 3.960 0.000 0.000 0.218 247 G C 1.127 176.004 174.900 -0.038 0.000 1.122 247 G CA 0.449 45.532 45.100 -0.029 0.000 0.769 247 G HN 0.704 nan 8.290 nan 0.000 0.549 248 S N 0.063 115.728 115.700 -0.059 0.000 2.561 248 S HA 0.271 4.741 4.470 0.000 0.000 0.225 248 S C 1.792 176.309 174.600 -0.139 0.000 0.977 248 S CA 0.556 58.749 58.200 -0.011 0.000 0.926 248 S CB 0.204 63.493 63.200 0.149 0.000 0.769 248 S HN 0.531 nan 8.310 nan 0.000 0.533 249 A N 0.235 122.859 122.820 -0.326 0.000 2.606 249 A HA 0.315 4.635 4.320 0.000 0.000 0.290 249 A C 1.455 178.961 177.584 -0.130 0.000 1.174 249 A CA -0.360 51.453 52.037 -0.373 0.000 0.958 249 A CB 0.101 18.647 19.000 -0.756 0.000 1.194 249 A HN 0.147 nan 8.150 nan 0.000 0.526 250 Q N -1.225 118.552 119.800 -0.039 0.000 2.297 250 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 250 Q C 0.688 176.748 176.000 0.099 0.000 0.981 250 Q CA 1.408 57.225 55.803 0.024 0.000 0.876 250 Q CB -0.142 28.622 28.738 0.044 0.000 0.921 250 Q HN 0.855 nan 8.270 nan 0.000 0.446 251 Y N -0.300 119.985 120.300 -0.025 0.000 2.458 251 Y HA 0.255 4.805 4.550 0.000 0.000 0.256 251 Y C 0.280 176.178 175.900 -0.003 0.000 1.159 251 Y CA -0.359 57.737 58.100 -0.006 0.000 1.261 251 Y CB 0.601 39.065 38.460 0.007 0.000 1.119 251 Y HN -0.116 nan 8.280 nan 0.000 0.524 252 I N 1.146 121.726 120.570 0.017 0.000 2.301 252 I HA 0.208 4.378 4.170 0.000 0.000 0.292 252 I C 0.121 176.196 176.117 -0.069 0.000 1.046 252 I CA 0.069 61.357 61.300 -0.019 0.000 1.282 252 I CB 0.882 38.886 38.000 0.008 0.000 1.409 252 I HN -0.048 nan 8.210 nan 0.000 0.484 253 T N 3.607 118.106 114.554 -0.090 0.000 2.923 253 T HA 0.542 4.892 4.350 0.000 0.000 0.311 253 T C 0.439 175.105 174.700 -0.057 0.000 1.183 253 T CA 0.302 62.357 62.100 -0.075 0.000 1.020 253 T CB 1.533 70.349 68.868 -0.087 0.000 1.165 253 T HN 0.909 nan 8.240 nan 0.000 0.482 254 G N 2.181 110.958 108.800 -0.039 0.000 2.153 254 G HA2 -0.196 3.764 3.960 0.000 0.000 0.252 254 G HA3 -0.196 3.764 3.960 0.000 0.000 0.252 254 G C 0.187 175.077 174.900 -0.016 0.000 0.994 254 G CA 0.620 45.704 45.100 -0.026 0.000 0.698 254 G HN 1.106 nan 8.290 nan 0.000 0.521 255 S N -0.543 115.151 115.700 -0.010 0.000 2.489 255 S HA 0.774 5.244 4.470 0.000 0.000 0.291 255 S C 0.097 174.701 174.600 0.006 0.000 1.151 255 S CA -0.788 57.417 58.200 0.007 0.000 1.082 255 S CB 0.782 64.000 63.200 0.030 0.000 1.019 255 S HN 0.480 nan 8.310 nan 0.000 0.492 256 I N 5.240 125.812 120.570 0.005 0.000 2.382 256 I HA 0.399 4.569 4.170 0.000 0.000 0.286 256 I C -0.610 175.511 176.117 0.007 0.000 1.002 256 I CA -0.492 60.806 61.300 -0.003 0.000 1.135 256 I CB 1.533 39.520 38.000 -0.021 0.000 1.288 256 I HN 0.556 nan 8.210 nan 0.000 0.448 257 I N 6.488 127.068 120.570 0.017 0.000 2.301 257 I HA 0.213 4.383 4.170 0.000 0.000 0.292 257 I C 0.452 176.568 176.117 -0.002 0.000 1.046 257 I CA -0.571 60.741 61.300 0.019 0.000 1.282 257 I CB 0.741 38.770 38.000 0.048 0.000 1.409 257 I HN 0.495 nan 8.210 nan 0.000 0.484 258 K N 5.181 125.575 120.400 -0.010 0.000 2.412 258 K HA 0.256 4.576 4.320 0.000 0.000 0.281 258 K C -0.684 175.903 176.600 -0.022 0.000 1.027 258 K CA -0.037 56.239 56.287 -0.019 0.000 0.989 258 K CB 0.719 33.209 32.500 -0.017 0.000 0.935 258 K HN 0.410 nan 8.250 nan 0.000 0.475 259 V N 5.415 125.313 119.914 -0.027 0.000 2.313 259 V HA 0.094 4.214 4.120 0.000 0.000 0.262 259 V C -0.372 175.702 176.094 -0.033 0.000 1.011 259 V CA -0.508 61.775 62.300 -0.029 0.000 0.858 259 V CB 0.617 32.423 31.823 -0.028 0.000 1.104 259 V HN 0.948 nan 8.190 nan 0.000 0.456 260 D N 1.422 121.805 120.400 -0.028 0.000 2.539 260 D HA 0.146 4.786 4.640 0.000 0.000 0.232 260 D C 1.360 177.651 176.300 -0.015 0.000 1.256 260 D CA 0.418 54.402 54.000 -0.026 0.000 0.810 260 D CB 0.681 41.466 40.800 -0.024 0.000 1.090 260 D HN 0.599 nan 8.370 nan 0.000 0.519 261 G N 0.596 109.387 108.800 -0.015 0.000 2.233 261 G HA2 -0.105 3.855 3.960 0.000 0.000 0.270 261 G HA3 -0.105 3.855 3.960 0.000 0.000 0.270 261 G C 1.270 176.168 174.900 -0.004 0.000 1.011 261 G CA 0.868 45.962 45.100 -0.010 0.000 0.762 261 G HN 1.468 nan 8.290 nan 0.000 0.511 262 G N -1.902 106.895 108.800 -0.004 0.000 2.175 262 G HA2 -0.150 3.810 3.960 0.000 0.000 0.244 262 G HA3 -0.150 3.810 3.960 0.000 0.000 0.244 262 G C 1.164 176.068 174.900 0.006 0.000 0.982 262 G CA 0.999 46.098 45.100 -0.001 0.000 0.641 262 G HN 1.530 nan 8.290 nan 0.000 0.527 263 L N 2.303 123.535 121.223 0.015 0.000 2.013 263 L HA -0.020 4.320 4.340 0.000 0.000 0.212 263 L C 2.913 179.807 176.870 0.039 0.000 1.073 263 L CA 3.460 58.322 54.840 0.037 0.000 0.753 263 L CB -0.672 41.419 42.059 0.053 0.000 0.890 263 L HN 0.820 nan 8.230 nan 0.000 0.432 264 S N -1.616 114.100 115.700 0.027 0.000 2.507 264 S HA -0.083 4.387 4.470 0.000 0.000 0.235 264 S C 1.753 176.372 174.600 0.031 0.000 0.988 264 S CA 0.969 59.188 58.200 0.032 0.000 0.944 264 S CB -0.747 62.464 63.200 0.019 0.000 0.762 264 S HN 0.530 nan 8.310 nan 0.000 0.526 265 L N 1.252 122.487 121.223 0.021 0.000 2.558 265 L HA 0.258 4.598 4.340 0.000 0.000 0.225 265 L C -0.053 176.825 176.870 0.013 0.000 1.128 265 L CA -0.146 54.706 54.840 0.020 0.000 0.868 265 L CB -0.061 42.005 42.059 0.012 0.000 1.006 265 L HN 0.170 nan 8.230 nan 0.000 0.454 266 V N 0.739 120.650 119.914 -0.005 0.000 2.408 266 V HA 0.064 4.184 4.120 0.000 0.000 0.267 266 V C 0.211 176.280 176.094 -0.042 0.000 1.047 266 V CA -0.841 61.416 62.300 -0.071 0.000 0.937 266 V CB 0.166 31.945 31.823 -0.074 0.000 0.999 266 V HN 0.368 nan 8.190 nan 0.000 0.472 267 H N 3.622 122.702 119.070 0.017 0.000 2.745 267 H HA 0.640 5.197 4.556 0.000 0.000 0.373 267 H C 0.452 175.786 175.328 0.010 0.000 1.226 267 H CA 0.106 56.163 56.048 0.016 0.000 1.435 267 H CB 0.373 30.142 29.762 0.012 0.000 1.461 267 H HN 0.748 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.968 122.820 0.247 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.131 52.037 0.156 0.000 0.836 268 A CB 0.000 19.061 19.000 0.101 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486