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 3jqg_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA 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 0.000 176.541 176.600 -0.098 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 4.259 127.005 122.820 -0.122 0.000 2.354 3 A HA 0.611 4.867 4.320 -0.107 0.000 0.269 3 A C -2.285 175.163 177.584 -0.227 0.000 1.109 3 A CA -1.038 50.880 52.037 -0.197 0.000 0.800 3 A CB 0.245 19.122 19.000 -0.206 0.000 1.045 3 A HN 0.387 nan 8.150 nan 0.000 0.489 4 P HA 0.450 nan 4.420 nan 0.000 0.274 4 P C -0.621 176.589 177.300 -0.149 0.000 1.256 4 P CA -0.129 62.814 63.100 -0.261 0.000 0.795 4 P CB 1.109 32.560 31.700 -0.415 0.000 1.038 5 A N 0.146 122.979 122.820 0.021 0.000 2.371 5 A HA 0.738 4.994 4.320 -0.107 0.000 0.311 5 A C -0.838 176.844 177.584 0.164 0.000 1.068 5 A CA -0.637 51.417 52.037 0.028 0.000 0.744 5 A CB 1.383 20.337 19.000 -0.077 0.000 1.239 5 A HN 0.605 nan 8.150 nan 0.000 0.435 6 A N 1.041 123.929 122.820 0.113 0.000 2.380 6 A HA 0.768 5.024 4.320 -0.107 0.000 0.315 6 A C -1.021 176.606 177.584 0.072 0.000 1.101 6 A CA -0.537 51.518 52.037 0.031 0.000 0.771 6 A CB 1.487 20.370 19.000 -0.195 0.000 1.287 6 A HN 1.213 nan 8.150 nan 0.000 0.436 7 V N 1.868 121.822 119.914 0.067 0.000 2.384 7 V HA 0.459 4.515 4.120 -0.107 0.000 0.287 7 V C -0.612 175.503 176.094 0.035 0.000 1.020 7 V CA -0.368 61.982 62.300 0.085 0.000 0.850 7 V CB 1.428 33.313 31.823 0.104 0.000 0.987 7 V HN 0.644 nan 8.190 nan 0.000 0.436 8 V N 4.453 124.403 119.914 0.060 0.000 2.448 8 V HA 0.498 4.554 4.120 -0.107 0.000 0.295 8 V C 0.428 176.589 176.094 0.112 0.000 1.025 8 V CA -0.548 61.780 62.300 0.046 0.000 0.859 8 V CB 2.141 33.982 31.823 0.031 0.000 0.988 8 V HN 0.980 nan 8.190 nan 0.000 0.431 9 T N 0.648 115.258 114.554 0.094 0.000 2.913 9 T HA 0.552 4.838 4.350 -0.107 0.000 0.287 9 T C 1.024 175.885 174.700 0.269 0.000 1.008 9 T CA 0.209 62.429 62.100 0.200 0.000 1.067 9 T CB 1.398 70.264 68.868 -0.003 0.000 0.996 9 T HN 1.831 nan 8.240 nan 0.000 0.513 10 G N 0.677 109.751 108.800 0.456 0.000 2.395 10 G HA2 -0.047 3.849 3.960 -0.107 0.000 0.300 10 G HA3 -0.047 3.849 3.960 -0.107 0.000 0.300 10 G C 0.698 175.677 174.900 0.131 0.000 0.998 10 G CA 0.084 45.315 45.100 0.217 0.000 1.046 10 G HN 1.520 nan 8.290 nan 0.000 0.513 11 A N -0.842 122.054 122.820 0.127 0.000 2.307 11 A HA 0.688 4.944 4.320 -0.107 0.000 0.218 11 A C 2.327 179.941 177.584 0.051 0.000 1.228 11 A CA 1.272 53.358 52.037 0.082 0.000 0.857 11 A CB -0.075 18.978 19.000 0.089 0.000 0.897 11 A HN 1.682 nan 8.150 nan 0.000 0.495 12 A N -0.031 122.817 122.820 0.048 0.000 2.014 12 A HA 0.147 4.403 4.320 -0.107 0.000 0.218 12 A C 1.062 178.639 177.584 -0.013 0.000 1.163 12 A CA 0.975 53.012 52.037 -0.000 0.000 0.652 12 A CB 0.061 19.044 19.000 -0.030 0.000 0.808 12 A HN 0.473 nan 8.150 nan 0.000 0.449 13 K N -2.927 117.475 120.400 0.003 0.000 2.499 13 K HA 0.572 4.828 4.320 -0.107 0.000 0.277 13 K C -0.094 176.505 176.600 -0.002 0.000 1.025 13 K CA -1.079 55.205 56.287 -0.006 0.000 0.900 13 K CB 1.540 34.036 32.500 -0.006 0.000 1.494 13 K HN 0.165 nan 8.250 nan 0.000 0.442 14 R N -0.315 120.180 120.500 -0.010 0.000 3.853 14 R HA -0.306 3.970 4.340 -0.107 0.000 0.440 14 R C 1.583 177.875 176.300 -0.013 0.000 0.241 14 R CA 1.765 57.856 56.100 -0.015 0.000 1.395 14 R CB -1.515 28.773 30.300 -0.019 0.000 0.984 14 R HN 0.654 nan 8.270 nan 0.000 0.570 15 I N 0.213 120.772 120.570 -0.017 0.000 2.353 15 I HA -0.130 3.976 4.170 -0.107 0.000 0.248 15 I C 2.457 178.570 176.117 -0.006 0.000 1.119 15 I CA 1.676 62.965 61.300 -0.018 0.000 1.417 15 I CB -0.485 37.497 38.000 -0.029 0.000 1.078 15 I HN 0.740 nan 8.210 nan 0.000 0.421 16 G N 0.425 109.228 108.800 0.006 0.000 2.408 16 G HA2 -0.252 3.644 3.960 -0.107 0.000 0.217 16 G HA3 -0.252 3.644 3.960 -0.107 0.000 0.217 16 G C 1.767 176.676 174.900 0.016 0.000 1.150 16 G CA 0.430 45.541 45.100 0.019 0.000 0.776 16 G HN 0.248 nan 8.290 nan 0.000 0.542 17 R N 0.530 121.037 120.500 0.010 0.000 2.080 17 R HA -0.039 4.237 4.340 -0.107 0.000 0.236 17 R C 2.898 179.198 176.300 0.000 0.000 1.137 17 R CA 1.573 57.675 56.100 0.003 0.000 0.943 17 R CB -0.463 29.833 30.300 -0.006 0.000 0.846 17 R HN 0.268 nan 8.270 nan 0.000 0.431 18 A N 1.262 124.081 122.820 -0.002 0.000 1.892 18 A HA -0.206 4.050 4.320 -0.107 0.000 0.218 18 A C 2.191 179.775 177.584 0.000 0.000 1.188 18 A CA 1.855 53.891 52.037 -0.001 0.000 0.631 18 A CB -0.670 18.327 19.000 -0.005 0.000 0.822 18 A HN 0.398 nan 8.150 nan 0.000 0.447 19 I N -0.248 120.319 120.570 -0.006 0.000 2.127 19 I HA -0.333 3.773 4.170 -0.107 0.000 0.241 19 I C 3.014 179.121 176.117 -0.016 0.000 1.075 19 I CA 1.317 62.606 61.300 -0.017 0.000 1.334 19 I CB -0.496 37.487 38.000 -0.027 0.000 1.040 19 I HN 0.369 nan 8.210 nan 0.000 0.405 20 A N 0.436 123.255 122.820 -0.002 0.000 1.883 20 A HA -0.175 4.081 4.320 -0.107 0.000 0.217 20 A C 2.456 180.065 177.584 0.040 0.000 1.186 20 A CA 2.093 54.137 52.037 0.012 0.000 0.624 20 A CB -1.108 17.904 19.000 0.019 0.000 0.822 20 A HN 0.252 nan 8.150 nan 0.000 0.444 21 V N 0.020 119.952 119.914 0.029 0.000 2.287 21 V HA -0.281 3.775 4.120 -0.107 0.000 0.248 21 V C 2.560 178.708 176.094 0.090 0.000 1.053 21 V CA 2.492 64.823 62.300 0.052 0.000 1.027 21 V CB -0.635 31.202 31.823 0.023 0.000 0.646 21 V HN 0.668 nan 8.190 nan 0.000 0.447 22 K N -0.375 120.056 120.400 0.053 0.000 2.057 22 K HA -0.089 4.167 4.320 -0.107 0.000 0.206 22 K C 2.143 178.780 176.600 0.063 0.000 1.050 22 K CA 1.220 57.537 56.287 0.051 0.000 0.935 22 K CB -0.178 32.339 32.500 0.028 0.000 0.715 22 K HN 0.358 nan 8.250 nan 0.000 0.439 23 L N 0.165 121.408 121.223 0.032 0.000 2.083 23 L HA -0.231 4.045 4.340 -0.107 0.000 0.209 23 L C 2.719 179.691 176.870 0.170 0.000 1.083 23 L CA 1.278 56.123 54.840 0.009 0.000 0.752 23 L CB -0.515 41.437 42.059 -0.179 0.000 0.899 23 L HN 0.437 nan 8.230 nan 0.000 0.433 24 H N 0.173 119.276 119.070 0.055 0.000 2.363 24 H HA -0.138 4.353 4.556 -0.109 0.000 0.301 24 H C 2.086 177.445 175.328 0.050 0.000 1.074 24 H CA 1.530 57.612 56.048 0.055 0.000 1.354 24 H CB 0.282 30.060 29.762 0.025 0.000 1.397 24 H HN 0.421 nan 8.280 nan 0.000 0.516 25 Q N -0.402 119.463 119.800 0.108 0.000 2.291 25 Q HA -0.082 4.194 4.340 -0.107 0.000 0.206 25 Q C 1.834 177.838 176.000 0.007 0.000 0.976 25 Q CA 1.733 57.562 55.803 0.042 0.000 0.875 25 Q CB 0.183 28.961 28.738 0.066 0.000 0.927 25 Q HN 0.348 nan 8.270 nan 0.000 0.450 26 T N -1.474 113.111 114.554 0.051 0.000 3.088 26 T HA 0.126 4.412 4.350 -0.107 0.000 0.259 26 T C 1.095 175.794 174.700 -0.002 0.000 1.122 26 T CA 0.854 62.996 62.100 0.069 0.000 1.095 26 T CB 0.390 69.363 68.868 0.175 0.000 0.930 26 T HN 0.575 nan 8.240 nan 0.000 0.508 27 G N 0.102 108.864 108.800 -0.064 0.000 2.205 27 G HA2 -0.170 3.726 3.960 -0.107 0.000 0.180 27 G HA3 -0.170 3.726 3.960 -0.107 0.000 0.180 27 G C -0.132 174.624 174.900 -0.241 0.000 1.004 27 G CA -0.775 44.214 45.100 -0.185 0.000 0.670 27 G HN 0.462 nan 8.290 nan 0.000 0.496 28 Y N 1.346 121.545 120.300 -0.169 0.000 2.336 28 Y HA 0.586 5.072 4.550 -0.107 0.000 0.331 28 Y C 1.492 177.262 175.900 -0.217 0.000 1.211 28 Y CA -0.088 57.913 58.100 -0.166 0.000 1.346 28 Y CB 0.565 38.966 38.460 -0.098 0.000 1.271 28 Y HN 0.112 nan 8.280 nan 0.000 0.538 29 R N 1.587 121.979 120.500 -0.181 0.000 2.459 29 R HA 0.571 4.847 4.340 -0.107 0.000 0.281 29 R C -1.128 174.981 176.300 -0.319 0.000 1.050 29 R CA -0.836 54.980 56.100 -0.472 0.000 1.055 29 R CB 0.913 30.452 30.300 -1.267 0.000 1.045 29 R HN 0.503 nan 8.270 nan 0.000 0.495 30 V N -0.805 119.028 119.914 -0.136 0.000 2.656 30 V HA 0.501 4.557 4.120 -0.107 0.000 0.307 30 V C -0.361 175.918 176.094 0.308 0.000 1.051 30 V CA -1.008 61.352 62.300 0.100 0.000 0.893 30 V CB 2.005 33.892 31.823 0.106 0.000 0.999 30 V HN 0.399 nan 8.190 nan 0.000 0.426 31 V N 5.942 126.036 119.914 0.300 0.000 2.364 31 V HA 0.424 4.480 4.120 -0.107 0.000 0.272 31 V C 0.196 176.407 176.094 0.195 0.000 1.036 31 V CA -0.182 62.283 62.300 0.274 0.000 0.880 31 V CB 1.149 33.116 31.823 0.240 0.000 0.991 31 V HN 0.805 nan 8.190 nan 0.000 0.460 32 I N 5.962 126.641 120.570 0.183 0.000 2.269 32 I HA 0.210 4.316 4.170 -0.107 0.000 0.293 32 I C 0.607 176.854 176.117 0.216 0.000 1.106 32 I CA -0.060 61.340 61.300 0.165 0.000 1.248 32 I CB 0.016 38.088 38.000 0.121 0.000 1.444 32 I HN 0.655 nan 8.210 nan 0.000 0.497 33 H N 8.091 127.238 119.070 0.129 0.000 2.582 33 H HA 0.275 4.766 4.556 -0.108 0.000 0.345 33 H C -1.420 174.012 175.328 0.173 0.000 1.104 33 H CA -0.154 55.956 56.048 0.102 0.000 1.390 33 H CB 1.092 30.881 29.762 0.044 0.000 1.461 33 H HN 0.571 nan 8.280 nan 0.000 0.551 34 Y N 2.235 122.025 120.300 -0.849 0.000 2.644 34 Y HA 0.281 4.766 4.550 -0.108 0.000 0.338 34 Y C 0.108 175.725 175.900 -0.471 0.000 1.119 34 Y CA -0.923 56.840 58.100 -0.560 0.000 1.060 34 Y CB 1.212 39.554 38.460 -0.196 0.000 1.294 34 Y HN 0.715 nan 8.280 nan 0.000 0.472 35 H N -0.181 118.808 119.070 -0.136 0.000 2.302 35 H HA 0.268 4.760 4.556 -0.107 0.000 0.252 35 H C 0.218 175.611 175.328 0.108 0.000 1.017 35 H CA 0.323 56.328 56.048 -0.072 0.000 1.404 35 H CB 0.645 30.425 29.762 0.030 0.000 1.394 35 H HN 0.713 nan 8.280 nan 0.000 0.560 36 N N 0.462 119.150 118.700 -0.019 0.000 2.415 36 N HA 0.015 4.691 4.740 -0.107 0.000 0.174 36 N C 0.210 175.756 175.510 0.060 0.000 1.048 36 N CA 0.320 53.326 53.050 -0.073 0.000 0.895 36 N CB 0.523 38.894 38.487 -0.193 0.000 1.036 36 N HN 0.041 nan 8.380 nan 0.000 0.449 37 S N 1.470 117.221 115.700 0.085 0.000 4.183 37 S HA 0.305 4.711 4.470 -0.107 0.000 0.195 37 S C 1.361 175.749 174.600 -0.354 0.000 1.421 37 S CA -0.326 57.833 58.200 -0.069 0.000 0.920 37 S CB 0.182 63.357 63.200 -0.042 0.000 1.525 37 S HN 0.314 nan 8.310 nan 0.000 0.447 38 A N 2.016 124.604 122.820 -0.387 0.000 1.877 38 A HA -0.177 4.079 4.320 -0.107 0.000 0.216 38 A C 2.093 179.414 177.584 -0.438 0.000 1.186 38 A CA 1.585 53.229 52.037 -0.655 0.000 0.620 38 A CB -0.439 18.432 19.000 -0.215 0.000 0.822 38 A HN 0.668 nan 8.150 nan 0.000 0.443 39 E N -0.162 119.895 120.200 -0.237 0.000 2.077 39 E HA -0.116 4.170 4.350 -0.107 0.000 0.193 39 E C 2.079 178.582 176.600 -0.162 0.000 0.989 39 E CA 1.128 57.433 56.400 -0.159 0.000 0.800 39 E CB -0.277 29.364 29.700 -0.100 0.000 0.746 39 E HN 0.512 nan 8.360 nan 0.000 0.452 40 A N 1.195 123.914 122.820 -0.169 0.000 1.898 40 A HA -0.012 4.244 4.320 -0.107 0.000 0.216 40 A C 2.404 179.896 177.584 -0.154 0.000 1.181 40 A CA 1.603 53.562 52.037 -0.131 0.000 0.620 40 A CB -0.741 18.201 19.000 -0.098 0.000 0.819 40 A HN 0.426 nan 8.150 nan 0.000 0.442 41 A N -0.444 122.220 122.820 -0.260 0.000 1.865 41 A HA -0.057 4.199 4.320 -0.107 0.000 0.217 41 A C 2.234 179.717 177.584 -0.168 0.000 1.191 41 A CA 1.954 53.842 52.037 -0.248 0.000 0.623 41 A CB -1.062 17.611 19.000 -0.545 0.000 0.826 41 A HN 0.407 nan 8.150 nan 0.000 0.444 42 V N -0.383 119.406 119.914 -0.207 0.000 2.343 42 V HA -0.199 3.857 4.120 -0.107 0.000 0.247 42 V C 2.819 178.865 176.094 -0.079 0.000 1.051 42 V CA 2.268 64.499 62.300 -0.114 0.000 1.036 42 V CB -0.673 31.082 31.823 -0.113 0.000 0.654 42 V HN 0.679 nan 8.190 nan 0.000 0.451 43 S N -0.190 115.456 115.700 -0.089 0.000 2.368 43 S HA -0.195 4.211 4.470 -0.107 0.000 0.225 43 S C 1.928 176.493 174.600 -0.057 0.000 1.030 43 S CA 2.061 60.222 58.200 -0.064 0.000 0.999 43 S CB -0.286 62.875 63.200 -0.064 0.000 0.844 43 S HN 0.463 nan 8.310 nan 0.000 0.459 44 L N 1.609 122.793 121.223 -0.064 0.000 2.072 44 L HA 0.282 4.558 4.340 -0.107 0.000 0.205 44 L C 2.424 179.255 176.870 -0.065 0.000 1.079 44 L CA 1.963 56.767 54.840 -0.060 0.000 0.752 44 L CB -1.093 40.934 42.059 -0.053 0.000 0.906 44 L HN 0.280 nan 8.230 nan 0.000 0.436 45 A N -0.738 122.054 122.820 -0.046 0.000 2.019 45 A HA -0.195 4.061 4.320 -0.107 0.000 0.219 45 A C 1.913 179.478 177.584 -0.031 0.000 1.164 45 A CA 1.754 53.774 52.037 -0.028 0.000 0.644 45 A CB -0.773 18.235 19.000 0.012 0.000 0.805 45 A HN 0.534 nan 8.150 nan 0.000 0.449 46 D N -0.130 120.250 120.400 -0.032 0.000 2.097 46 D HA -0.129 4.447 4.640 -0.107 0.000 0.195 46 D C 1.935 178.217 176.300 -0.030 0.000 0.989 46 D CA 1.413 55.399 54.000 -0.023 0.000 0.827 46 D CB -0.405 40.380 40.800 -0.024 0.000 0.966 46 D HN 0.607 nan 8.370 nan 0.000 0.456 47 E N 0.004 120.177 120.200 -0.045 0.000 2.085 47 E HA -0.136 4.150 4.350 -0.107 0.000 0.194 47 E C 2.306 178.864 176.600 -0.069 0.000 0.994 47 E CA 0.603 56.975 56.400 -0.047 0.000 0.801 47 E CB -0.050 29.620 29.700 -0.050 0.000 0.743 47 E HN 0.290 nan 8.360 nan 0.000 0.453 48 L N 0.827 121.961 121.223 -0.147 0.000 2.131 48 L HA -0.099 4.177 4.340 -0.107 0.000 0.206 48 L C 2.052 178.863 176.870 -0.100 0.000 1.087 48 L CA 0.486 55.131 54.840 -0.325 0.000 0.767 48 L CB -0.350 41.300 42.059 -0.682 0.000 0.917 48 L HN 0.079 nan 8.230 nan 0.000 0.441 49 N N 0.512 119.197 118.700 -0.025 0.000 2.309 49 N HA -0.181 4.495 4.740 -0.107 0.000 0.182 49 N C 1.751 177.293 175.510 0.054 0.000 1.018 49 N CA 1.040 54.122 53.050 0.053 0.000 0.876 49 N CB -0.010 38.508 38.487 0.051 0.000 0.972 49 N HN 0.325 nan 8.380 nan 0.000 0.434 50 K N 0.872 121.290 120.400 0.031 0.000 2.217 50 K HA -0.090 4.166 4.320 -0.107 0.000 0.202 50 K C 1.676 178.305 176.600 0.049 0.000 1.051 50 K CA 0.874 57.180 56.287 0.032 0.000 0.952 50 K CB 0.213 32.722 32.500 0.015 0.000 0.736 50 K HN -0.086 nan 8.250 nan 0.000 0.453 51 E N 0.489 120.734 120.200 0.075 0.000 2.028 51 E HA 0.003 4.289 4.350 -0.107 0.000 0.190 51 E C -0.235 176.433 176.600 0.114 0.000 0.984 51 E CA 1.164 57.631 56.400 0.111 0.000 0.800 51 E CB 0.400 30.213 29.700 0.187 0.000 0.758 51 E HN 0.058 nan 8.360 nan 0.000 0.448 52 R N 0.180 120.776 120.500 0.159 0.000 2.500 52 R HA 0.283 4.559 4.340 -0.107 0.000 0.299 52 R C -0.954 175.416 176.300 0.116 0.000 1.038 52 R CA -0.266 55.897 56.100 0.106 0.000 0.903 52 R CB 1.840 32.175 30.300 0.058 0.000 1.177 52 R HN 0.109 nan 8.270 nan 0.000 0.455 53 S N 2.871 118.618 115.700 0.079 0.000 2.558 53 S HA -0.025 4.381 4.470 -0.107 0.000 0.293 53 S C 0.604 175.264 174.600 0.101 0.000 1.292 53 S CA -0.271 57.977 58.200 0.079 0.000 1.063 53 S CB 0.321 63.554 63.200 0.055 0.000 0.831 53 S HN 0.825 nan 8.310 nan 0.000 0.499 54 N N 0.411 119.185 118.700 0.123 0.000 2.780 54 N HA -0.145 4.531 4.740 -0.107 0.000 0.248 54 N C 0.422 176.100 175.510 0.280 0.000 1.102 54 N CA 1.285 54.440 53.050 0.174 0.000 0.697 54 N CB -1.836 36.735 38.487 0.139 0.000 1.028 54 N HN 1.071 nan 8.380 nan 0.000 0.554 55 T N -3.924 110.782 114.554 0.255 0.000 3.091 55 T HA 0.603 4.889 4.350 -0.107 0.000 0.277 55 T C 0.237 175.090 174.700 0.256 0.000 0.996 55 T CA 0.400 62.627 62.100 0.212 0.000 0.897 55 T CB 0.943 69.935 68.868 0.207 0.000 1.109 55 T HN 0.474 nan 8.240 nan 0.000 0.534 56 A N 1.286 124.302 122.820 0.327 0.000 2.437 56 A HA 0.765 5.021 4.320 -0.107 0.000 0.293 56 A C -0.621 177.120 177.584 0.261 0.000 1.038 56 A CA -0.730 51.468 52.037 0.269 0.000 0.708 56 A CB 1.620 20.658 19.000 0.063 0.000 1.251 56 A HN 0.946 nan 8.150 nan 0.000 0.409 57 V N 0.676 120.752 119.914 0.271 0.000 3.001 57 V HA 0.951 5.007 4.120 -0.107 0.000 0.314 57 V C 0.256 176.435 176.094 0.142 0.000 1.099 57 V CA -0.341 62.040 62.300 0.135 0.000 0.989 57 V CB 1.081 32.913 31.823 0.014 0.000 1.040 57 V HN 1.715 nan 8.190 nan 0.000 0.434 61 A N 2.843 125.627 122.820 -0.060 0.000 2.565 61 A HA 0.500 4.756 4.320 -0.107 0.000 0.298 61 A C -1.761 175.854 177.584 0.051 0.000 1.062 61 A CA -0.625 51.454 52.037 0.071 0.000 0.723 61 A CB 1.573 20.626 19.000 0.087 0.000 1.282 61 A HN 0.559 nan 8.150 nan 0.000 0.400 62 D N 1.517 121.861 120.400 -0.093 0.000 2.264 62 D HA 0.476 5.052 4.640 -0.107 0.000 0.250 62 D C 0.168 176.351 176.300 -0.195 0.000 1.113 62 D CA -0.064 53.715 54.000 -0.369 0.000 0.871 62 D CB 0.947 41.622 40.800 -0.208 0.000 1.167 62 D HN 0.383 nan 8.370 nan 0.000 0.447 63 L N 2.900 123.998 121.223 -0.209 0.000 2.965 63 L HA 0.175 4.451 4.340 -0.107 0.000 0.254 63 L C 0.577 177.414 176.870 -0.054 0.000 1.220 63 L CA -0.272 54.511 54.840 -0.096 0.000 1.023 63 L CB 0.304 42.319 42.059 -0.073 0.000 1.355 63 L HN 0.257 nan 8.230 nan 0.000 0.545 64 T N 0.330 114.848 114.554 -0.060 0.000 2.930 64 T HA 0.003 4.289 4.350 -0.107 0.000 0.306 64 T C 0.410 175.110 174.700 0.001 0.000 1.045 64 T CA -0.082 62.015 62.100 -0.005 0.000 1.134 64 T CB 0.692 69.567 68.868 0.011 0.000 0.961 64 T HN 0.128 nan 8.240 nan 0.000 0.545 65 N N 1.707 120.416 118.700 0.016 0.000 2.454 65 N HA 0.276 4.952 4.740 -0.107 0.000 0.254 65 N C -0.316 175.203 175.510 0.016 0.000 1.228 65 N CA 0.301 53.361 53.050 0.017 0.000 0.900 65 N CB 0.337 38.835 38.487 0.019 0.000 1.089 65 N HN 0.816 nan 8.380 nan 0.000 0.449 66 S N 1.673 117.382 115.700 0.015 0.000 2.636 66 S HA 0.310 4.716 4.470 -0.107 0.000 0.266 66 S C -0.102 174.507 174.600 0.015 0.000 1.147 66 S CA -0.923 57.285 58.200 0.014 0.000 0.815 66 S CB 0.422 63.629 63.200 0.011 0.000 1.119 66 S HN 0.454 nan 8.310 nan 0.000 0.470 67 N N 0.202 118.910 118.700 0.013 0.000 2.550 67 N HA 0.039 4.715 4.740 -0.107 0.000 0.186 67 N C 1.196 176.713 175.510 0.010 0.000 1.110 67 N CA 0.778 53.836 53.050 0.013 0.000 0.912 67 N CB -0.061 38.432 38.487 0.011 0.000 0.968 67 N HN 0.477 nan 8.380 nan 0.000 0.448 68 V N 0.389 120.307 119.914 0.008 0.000 3.650 68 V HA 0.091 4.147 4.120 -0.107 0.000 0.271 68 V C 1.757 177.851 176.094 -0.001 0.000 1.281 68 V CA 0.112 62.414 62.300 0.003 0.000 1.120 68 V CB -0.170 31.655 31.823 0.003 0.000 0.856 68 V HN 0.054 nan 8.190 nan 0.000 0.443 69 L N 1.751 122.975 121.223 0.002 0.000 2.013 69 L HA -0.055 4.221 4.340 -0.107 0.000 0.212 69 L C -0.201 176.666 176.870 -0.006 0.000 1.073 69 L CA 2.763 57.602 54.840 -0.002 0.000 0.753 69 L CB -1.595 40.469 42.059 0.008 0.000 0.890 69 L HN 0.260 nan 8.230 nan 0.000 0.432 70 P HA -0.227 nan 4.420 nan 0.000 0.214 70 P C 1.622 178.908 177.300 -0.023 0.000 1.163 70 P CA 2.299 65.392 63.100 -0.010 0.000 0.889 70 P CB -0.253 31.447 31.700 -0.001 0.000 0.790 71 A N -0.612 122.198 122.820 -0.017 0.000 1.903 71 A HA -0.264 3.992 4.320 -0.107 0.000 0.219 71 A C 2.375 179.947 177.584 -0.020 0.000 1.191 71 A CA 2.700 54.726 52.037 -0.018 0.000 0.638 71 A CB -1.719 17.274 19.000 -0.012 0.000 0.823 71 A HN 0.164 nan 8.150 nan 0.000 0.451 72 S N -0.843 114.845 115.700 -0.020 0.000 2.353 72 S HA -0.239 4.167 4.470 -0.107 0.000 0.222 72 S C 1.975 176.553 174.600 -0.036 0.000 1.035 72 S CA 1.552 59.738 58.200 -0.024 0.000 1.025 72 S CB -0.877 62.306 63.200 -0.027 0.000 0.902 72 S HN 0.733 nan 8.310 nan 0.000 0.440 73 C N 1.443 120.715 119.300 -0.046 0.000 2.429 73 C HA -0.068 4.328 4.460 -0.107 0.000 0.277 73 C C 2.697 177.667 174.990 -0.034 0.000 1.262 73 C CA 0.672 59.657 59.018 -0.055 0.000 1.733 73 C CB -1.272 26.432 27.740 -0.061 0.000 2.010 73 C HN 0.679 nan 8.230 nan 0.000 0.483 74 E N 0.906 121.086 120.200 -0.033 0.000 2.118 74 E HA -0.280 4.006 4.350 -0.107 0.000 0.195 74 E C 2.048 178.643 176.600 -0.009 0.000 0.992 74 E CA 1.613 57.996 56.400 -0.028 0.000 0.804 74 E CB -0.101 29.575 29.700 -0.040 0.000 0.741 74 E HN 0.638 nan 8.360 nan 0.000 0.458 75 E N 0.687 120.883 120.200 -0.008 0.000 2.107 75 E HA -0.133 4.153 4.350 -0.107 0.000 0.191 75 E C 1.881 178.496 176.600 0.026 0.000 0.982 75 E CA 0.962 57.366 56.400 0.006 0.000 0.809 75 E CB -0.268 29.431 29.700 -0.000 0.000 0.756 75 E HN 0.373 nan 8.360 nan 0.000 0.459 76 I N 0.498 121.078 120.570 0.017 0.000 2.118 76 I HA -0.293 3.813 4.170 -0.107 0.000 0.241 76 I C 1.945 178.110 176.117 0.080 0.000 1.070 76 I CA 0.896 62.216 61.300 0.032 0.000 1.327 76 I CB -0.326 37.656 38.000 -0.029 0.000 1.034 76 I HN 0.223 nan 8.210 nan 0.000 0.405 77 I N 0.656 121.283 120.570 0.095 0.000 2.226 77 I HA -0.272 3.834 4.170 -0.107 0.000 0.245 77 I C 2.211 178.472 176.117 0.239 0.000 1.100 77 I CA 1.564 62.973 61.300 0.181 0.000 1.374 77 I CB -1.755 36.346 38.000 0.169 0.000 1.057 77 I HN 0.323 nan 8.210 nan 0.000 0.413 78 N N 1.051 119.831 118.700 0.134 0.000 2.137 78 N HA -0.144 4.532 4.740 -0.107 0.000 0.190 78 N C 1.999 177.593 175.510 0.140 0.000 1.017 78 N CA 1.470 54.591 53.050 0.120 0.000 0.859 78 N CB -0.312 38.193 38.487 0.029 0.000 1.002 78 N HN 0.261 nan 8.380 nan 0.000 0.428 79 S N -0.387 115.371 115.700 0.096 0.000 2.402 79 S HA -0.098 4.308 4.470 -0.107 0.000 0.229 79 S C 2.207 176.822 174.600 0.025 0.000 1.021 79 S CA 0.564 58.792 58.200 0.047 0.000 0.974 79 S CB -0.388 62.835 63.200 0.039 0.000 0.800 79 S HN 0.522 nan 8.310 nan 0.000 0.484 80 C N 0.835 120.195 119.300 0.099 0.000 2.446 80 C HA 0.014 4.410 4.460 -0.107 0.000 0.277 80 C C 2.214 177.215 174.990 0.019 0.000 1.275 80 C CA 0.403 59.478 59.018 0.096 0.000 1.727 80 C CB -1.581 26.235 27.740 0.125 0.000 2.010 80 C HN 0.574 nan 8.230 nan 0.000 0.486 81 F N 0.786 120.760 119.950 0.040 0.000 2.186 81 F HA -0.024 4.440 4.527 -0.105 0.000 0.299 81 F C 2.734 178.519 175.800 -0.025 0.000 1.090 81 F CA 1.539 59.551 58.000 0.019 0.000 1.307 81 F CB -0.529 38.468 39.000 -0.006 0.000 1.019 81 F HN 0.147 nan 8.300 nan 0.000 0.489 82 R N 0.007 120.576 120.500 0.115 0.000 2.073 82 R HA -0.162 4.114 4.340 -0.107 0.000 0.234 82 R C 2.371 178.606 176.300 -0.107 0.000 1.134 82 R CA 1.414 57.518 56.100 0.007 0.000 0.952 82 R CB -0.664 29.627 30.300 -0.015 0.000 0.850 82 R HN 0.307 nan 8.270 nan 0.000 0.433 83 A N -0.534 122.114 122.820 -0.287 0.000 1.897 83 A HA -0.061 4.195 4.320 -0.107 0.000 0.215 83 A C 1.504 178.745 177.584 -0.572 0.000 1.181 83 A CA 1.096 52.739 52.037 -0.657 0.000 0.620 83 A CB -0.119 18.095 19.000 -1.311 0.000 0.821 83 A HN 0.357 nan 8.150 nan 0.000 0.443 84 F N -2.562 117.387 119.950 -0.001 0.000 2.817 84 F HA 0.386 4.850 4.527 -0.104 0.000 0.333 84 F C 1.699 177.467 175.800 -0.054 0.000 1.085 84 F CA 0.337 58.318 58.000 -0.031 0.000 1.170 84 F CB 0.856 39.826 39.000 -0.049 0.000 1.066 84 F HN 0.368 nan 8.300 nan 0.000 0.564 85 G N 2.047 110.905 108.800 0.097 0.000 2.179 85 G HA2 -0.283 3.613 3.960 -0.107 0.000 0.260 85 G HA3 -0.283 3.613 3.960 -0.107 0.000 0.260 85 G C 0.176 175.088 174.900 0.020 0.000 0.977 85 G CA 0.332 45.494 45.100 0.105 0.000 0.641 85 G HN 0.517 nan 8.290 nan 0.000 0.533 86 R N -2.215 118.107 120.500 -0.296 0.000 2.712 86 R HA 0.643 4.919 4.340 -0.107 0.000 0.272 86 R C -1.532 174.231 176.300 -0.895 0.000 1.032 86 R CA -0.415 55.309 56.100 -0.627 0.000 0.874 86 R CB 0.860 31.037 30.300 -0.204 0.000 1.256 86 R HN 0.740 nan 8.270 nan 0.000 0.468 87 C N 1.820 120.588 119.300 -0.886 0.000 2.571 87 C HA 0.412 4.808 4.460 -0.107 0.000 0.343 87 C C -0.235 174.713 174.990 -0.070 0.000 1.082 87 C CA -0.327 58.463 59.018 -0.380 0.000 1.339 87 C CB 0.438 27.974 27.740 -0.342 0.000 1.893 87 C HN 1.017 nan 8.230 nan 0.000 0.445 88 D N 2.249 122.717 120.400 0.114 0.000 2.277 88 D HA 0.197 4.773 4.640 -0.107 0.000 0.209 88 D C 0.111 176.652 176.300 0.402 0.000 0.970 88 D CA 0.798 54.939 54.000 0.235 0.000 0.874 88 D CB 0.476 41.400 40.800 0.207 0.000 0.982 88 D HN 0.389 nan 8.370 nan 0.000 0.504 89 V N 0.996 121.096 119.914 0.311 0.000 2.841 89 V HA 0.447 4.503 4.120 -0.107 0.000 0.310 89 V C -1.560 174.536 176.094 0.002 0.000 1.090 89 V CA -1.034 61.310 62.300 0.073 0.000 0.930 89 V CB 2.728 34.485 31.823 -0.111 0.000 1.014 89 V HN -0.044 nan 8.190 nan 0.000 0.425 90 L N 5.434 126.518 121.223 -0.233 0.000 2.376 90 L HA 0.816 5.092 4.340 -0.107 0.000 0.275 90 L C -1.093 175.653 176.870 -0.206 0.000 0.987 90 L CA -0.167 54.536 54.840 -0.228 0.000 0.828 90 L CB 1.983 43.775 42.059 -0.445 0.000 1.249 90 L HN 0.412 nan 8.230 nan 0.000 0.409 91 V N 4.986 124.826 119.914 -0.124 0.000 2.378 91 V HA 0.469 4.525 4.120 -0.107 0.000 0.288 91 V C -0.219 175.833 176.094 -0.070 0.000 1.016 91 V CA -0.663 61.576 62.300 -0.103 0.000 0.840 91 V CB 1.394 33.167 31.823 -0.083 0.000 0.994 91 V HN 0.728 nan 8.190 nan 0.000 0.431 92 N N 3.912 122.567 118.700 -0.074 0.000 2.868 92 N HA 0.100 4.776 4.740 -0.107 0.000 0.252 92 N C 0.806 176.302 175.510 -0.023 0.000 1.130 92 N CA 0.080 53.099 53.050 -0.052 0.000 1.026 92 N CB 0.687 39.139 38.487 -0.058 0.000 1.335 92 N HN 0.761 nan 8.380 nan 0.000 0.516 93 N N 1.338 120.038 118.700 0.000 0.000 2.368 93 N HA 0.028 4.704 4.740 -0.107 0.000 0.178 93 N C 0.339 175.880 175.510 0.051 0.000 1.021 93 N CA -0.002 53.060 53.050 0.021 0.000 0.875 93 N CB 0.172 38.674 38.487 0.025 0.000 1.020 93 N HN 0.363 nan 8.380 nan 0.000 0.433 94 A N 0.169 123.037 122.820 0.079 0.000 2.587 94 A HA 0.340 4.596 4.320 -0.107 0.000 0.235 94 A C 0.070 177.716 177.584 0.105 0.000 1.044 94 A CA 0.607 52.715 52.037 0.118 0.000 0.754 94 A CB -0.265 18.828 19.000 0.156 0.000 0.968 94 A HN 0.350 nan 8.150 nan 0.000 0.509 95 S N 1.162 116.943 115.700 0.134 0.000 2.592 95 S HA 0.602 5.008 4.470 -0.107 0.000 0.275 95 S C -0.513 174.214 174.600 0.213 0.000 1.169 95 S CA 0.039 58.339 58.200 0.167 0.000 0.958 95 S CB 0.893 64.202 63.200 0.182 0.000 1.095 95 S HN 2.046 nan 8.310 nan 0.000 0.471 96 A N 3.313 126.269 122.820 0.227 0.000 2.302 96 A HA 0.876 5.132 4.320 -0.107 0.000 0.285 96 A C -0.806 176.950 177.584 0.286 0.000 1.105 96 A CA -0.484 51.711 52.037 0.262 0.000 0.816 96 A CB 0.359 19.507 19.000 0.246 0.000 1.067 96 A HN 1.479 nan 8.150 nan 0.000 0.489 97 F N 2.663 122.656 119.950 0.073 0.000 2.839 97 F HA 0.563 5.029 4.527 -0.102 0.000 0.344 97 F C -1.592 174.280 175.800 0.121 0.000 1.242 97 F CA -0.502 57.459 58.000 -0.064 0.000 1.091 97 F CB 1.015 39.891 39.000 -0.208 0.000 1.374 97 F HN 0.783 nan 8.300 nan 0.000 0.553 98 Y N 3.557 123.647 120.300 -0.351 0.000 2.662 98 Y HA 0.698 5.184 4.550 -0.106 0.000 0.334 98 Y C -3.237 172.198 175.900 -0.776 0.000 1.185 98 Y CA -3.006 54.853 58.100 -0.401 0.000 1.074 98 Y CB 0.326 38.680 38.460 -0.177 0.000 1.330 98 Y HN 0.262 nan 8.280 nan 0.000 0.458 99 P HA 0.188 nan 4.420 nan 0.000 0.268 99 P C -0.230 176.814 177.300 -0.426 0.000 1.205 99 P CA 0.100 62.516 63.100 -1.140 0.000 0.771 99 P CB 0.731 32.008 31.700 -0.704 0.000 0.858 100 T N -0.704 113.630 114.554 -0.367 0.000 3.296 100 T HA 0.380 4.666 4.350 -0.107 0.000 0.333 100 T C -2.785 171.845 174.700 -0.116 0.000 1.280 100 T CA -2.245 59.767 62.100 -0.146 0.000 1.558 100 T CB -0.128 68.685 68.868 -0.091 0.000 0.929 100 T HN 0.088 nan 8.240 nan 0.000 0.596 101 P HA 0.183 nan 4.420 nan 0.000 0.265 101 P C 0.869 178.148 177.300 -0.035 0.000 1.187 101 P CA -0.370 62.693 63.100 -0.063 0.000 0.766 101 P CB 0.830 32.499 31.700 -0.052 0.000 0.820 102 L N 1.595 122.806 121.223 -0.020 0.000 2.313 102 L HA 0.013 4.289 4.340 -0.107 0.000 0.214 102 L C 1.034 177.898 176.870 -0.009 0.000 1.119 102 L CA 0.772 55.605 54.840 -0.012 0.000 0.809 102 L CB -0.048 42.009 42.059 -0.004 0.000 0.933 102 L HN 0.182 nan 8.230 nan 0.000 0.449 114 K N 1.958 122.322 120.400 -0.059 0.000 2.382 114 K HA 0.405 4.661 4.320 -0.107 0.000 0.275 114 K C 1.117 177.710 176.600 -0.012 0.000 1.009 114 K CA 0.296 56.559 56.287 -0.039 0.000 0.970 114 K CB 0.718 33.182 32.500 -0.060 0.000 0.934 114 K HN 0.331 nan 8.250 nan 0.000 0.479 115 T N -1.042 113.514 114.554 0.002 0.000 2.860 115 T HA 0.010 4.296 4.350 -0.107 0.000 0.299 115 T C 1.210 175.924 174.700 0.023 0.000 1.045 115 T CA -0.895 61.211 62.100 0.010 0.000 1.071 115 T CB 1.350 70.225 68.868 0.011 0.000 0.985 115 T HN 0.313 nan 8.240 nan 0.000 0.537 116 V N 0.831 120.756 119.914 0.019 0.000 2.427 116 V HA -0.116 3.940 4.120 -0.107 0.000 0.248 116 V C 2.645 178.757 176.094 0.029 0.000 1.051 116 V CA 2.265 64.580 62.300 0.025 0.000 1.048 116 V CB -0.822 31.008 31.823 0.012 0.000 0.666 116 V HN 1.073 nan 8.190 nan 0.000 0.456 117 E N -0.706 119.507 120.200 0.023 0.000 2.130 117 E HA -0.250 4.036 4.350 -0.107 0.000 0.196 117 E C 2.105 178.726 176.600 0.036 0.000 0.998 117 E CA 2.044 58.458 56.400 0.023 0.000 0.806 117 E CB -0.139 29.572 29.700 0.017 0.000 0.738 117 E HN 0.668 nan 8.360 nan 0.000 0.459 118 T N 0.700 115.281 114.554 0.046 0.000 2.812 118 T HA -0.113 4.173 4.350 -0.107 0.000 0.264 118 T C 1.807 176.573 174.700 0.110 0.000 1.042 118 T CA 1.174 63.314 62.100 0.066 0.000 1.140 118 T CB -0.105 68.797 68.868 0.056 0.000 0.870 118 T HN 0.268 nan 8.240 nan 0.000 0.445 119 Q N 0.519 120.396 119.800 0.130 0.000 2.045 119 Q HA -0.112 4.164 4.340 -0.107 0.000 0.206 119 Q C 2.519 178.570 176.000 0.084 0.000 0.991 119 Q CA 1.421 57.335 55.803 0.184 0.000 0.851 119 Q CB -0.684 28.159 28.738 0.176 0.000 0.911 119 Q HN 0.311 nan 8.270 nan 0.000 0.418 120 V N 1.338 121.281 119.914 0.049 0.000 2.231 120 V HA -0.364 3.692 4.120 -0.107 0.000 0.250 120 V C 2.365 178.475 176.094 0.028 0.000 1.058 120 V CA 2.097 64.411 62.300 0.023 0.000 1.022 120 V CB -1.190 30.641 31.823 0.014 0.000 0.640 120 V HN 0.494 nan 8.190 nan 0.000 0.445 121 A N -0.755 122.090 122.820 0.041 0.000 1.908 121 A HA -0.272 3.984 4.320 -0.107 0.000 0.218 121 A C 2.184 179.800 177.584 0.054 0.000 1.181 121 A CA 2.159 54.221 52.037 0.042 0.000 0.627 121 A CB -0.484 18.542 19.000 0.044 0.000 0.818 121 A HN 0.681 nan 8.150 nan 0.000 0.445 122 E N -0.543 119.711 120.200 0.090 0.000 2.076 122 E HA -0.039 4.247 4.350 -0.107 0.000 0.190 122 E C 2.026 178.670 176.600 0.073 0.000 0.979 122 E CA 0.936 57.406 56.400 0.116 0.000 0.807 122 E CB -0.199 29.643 29.700 0.237 0.000 0.761 122 E HN 0.612 nan 8.360 nan 0.000 0.454 123 L N 0.767 122.002 121.223 0.020 0.000 2.068 123 L HA -0.124 4.152 4.340 -0.107 0.000 0.204 123 L C 2.358 179.229 176.870 0.002 0.000 1.076 123 L CA 0.488 55.314 54.840 -0.023 0.000 0.753 123 L CB -0.224 41.770 42.059 -0.109 0.000 0.910 123 L HN 0.160 nan 8.230 nan 0.000 0.439 124 I N 0.081 120.648 120.570 -0.004 0.000 2.193 124 I HA -0.117 3.989 4.170 -0.107 0.000 0.240 124 I C 2.711 178.830 176.117 0.004 0.000 1.084 124 I CA 1.556 62.850 61.300 -0.010 0.000 1.365 124 I CB -2.091 35.900 38.000 -0.016 0.000 1.064 124 I HN 0.224 nan 8.210 nan 0.000 0.410 125 G N 1.553 110.362 108.800 0.016 0.000 2.553 125 G HA2 -0.358 3.538 3.960 -0.107 0.000 0.218 125 G HA3 -0.358 3.538 3.960 -0.107 0.000 0.218 125 G C 1.727 176.640 174.900 0.022 0.000 1.195 125 G CA 2.490 47.603 45.100 0.021 0.000 0.779 125 G HN 0.492 nan 8.290 nan 0.000 0.577 126 T N -1.166 113.408 114.554 0.034 0.000 2.812 126 T HA -0.061 4.225 4.350 -0.107 0.000 0.264 126 T C 2.078 176.801 174.700 0.039 0.000 1.042 126 T CA 1.402 63.527 62.100 0.043 0.000 1.140 126 T CB -0.256 68.661 68.868 0.083 0.000 0.870 126 T HN 0.226 nan 8.240 nan 0.000 0.445 127 N N 1.352 120.072 118.700 0.034 0.000 2.416 127 N HA 0.265 4.941 4.740 -0.107 0.000 0.177 127 N C 1.662 177.164 175.510 -0.013 0.000 1.036 127 N CA 1.118 54.172 53.050 0.006 0.000 0.901 127 N CB 0.163 38.630 38.487 -0.034 0.000 0.976 127 N HN 0.660 nan 8.380 nan 0.000 0.444 128 A N -0.163 122.655 122.820 -0.002 0.000 1.853 128 A HA 0.206 4.462 4.320 -0.107 0.000 0.204 128 A C 1.642 179.253 177.584 0.045 0.000 1.724 128 A CA -0.097 51.942 52.037 0.003 0.000 1.105 128 A CB 0.177 19.162 19.000 -0.025 0.000 1.101 128 A HN -0.033 nan 8.150 nan 0.000 0.495 129 I N 1.110 121.707 120.570 0.046 0.000 2.333 129 I HA -0.041 4.065 4.170 -0.107 0.000 0.246 129 I C 2.843 179.043 176.117 0.138 0.000 1.106 129 I CA 1.538 62.900 61.300 0.103 0.000 1.411 129 I CB -1.762 36.277 38.000 0.065 0.000 1.082 129 I HN 0.315 nan 8.210 nan 0.000 0.420 130 A N 1.966 124.822 122.820 0.060 0.000 1.883 130 A HA -0.115 4.141 4.320 -0.107 0.000 0.217 130 A C 0.253 177.843 177.584 0.010 0.000 1.186 130 A CA 1.744 53.791 52.037 0.017 0.000 0.624 130 A CB -2.093 16.891 19.000 -0.027 0.000 0.822 130 A HN 0.276 nan 8.150 nan 0.000 0.444 131 P HA -0.202 nan 4.420 nan 0.000 0.216 131 P C 1.462 178.785 177.300 0.039 0.000 1.153 131 P CA 1.354 64.458 63.100 0.007 0.000 0.858 131 P CB -0.180 31.527 31.700 0.012 0.000 0.789 132 F N 0.005 119.930 119.950 -0.042 0.000 2.146 132 F HA -0.130 4.332 4.527 -0.108 0.000 0.298 132 F C 1.911 177.695 175.800 -0.027 0.000 1.096 132 F CA 1.446 59.425 58.000 -0.034 0.000 1.275 132 F CB -0.992 37.991 39.000 -0.029 0.000 1.008 132 F HN -0.248 nan 8.300 nan 0.000 0.480 133 L N -0.249 120.867 121.223 -0.177 0.000 2.044 133 L HA -0.185 4.091 4.340 -0.107 0.000 0.205 133 L C 2.547 179.295 176.870 -0.204 0.000 1.075 133 L CA 1.091 55.766 54.840 -0.276 0.000 0.747 133 L CB -0.853 41.166 42.059 -0.067 0.000 0.903 133 L HN 0.191 nan 8.230 nan 0.000 0.435 134 L N -0.631 120.525 121.223 -0.113 0.000 2.042 134 L HA -0.244 4.032 4.340 -0.107 0.000 0.210 134 L C 2.651 179.492 176.870 -0.048 0.000 1.076 134 L CA 1.628 56.428 54.840 -0.067 0.000 0.749 134 L CB -0.865 41.155 42.059 -0.064 0.000 0.893 134 L HN 0.285 nan 8.230 nan 0.000 0.432 135 T N -0.568 113.922 114.554 -0.106 0.000 2.684 135 T HA -0.234 4.052 4.350 -0.107 0.000 0.267 135 T C 1.933 176.577 174.700 -0.094 0.000 1.036 135 T CA 1.488 63.532 62.100 -0.094 0.000 1.148 135 T CB -0.181 68.623 68.868 -0.108 0.000 0.863 135 T HN 0.227 nan 8.240 nan 0.000 0.436 136 M N 0.910 120.353 119.600 -0.262 0.000 2.080 136 M HA -0.115 4.301 4.480 -0.107 0.000 0.260 136 M C 2.647 178.863 176.300 -0.139 0.000 1.068 136 M CA 1.431 56.567 55.300 -0.273 0.000 1.109 136 M CB -0.410 31.920 32.600 -0.450 0.000 1.342 136 M HN 0.168 nan 8.290 nan 0.000 0.405 137 S N -0.004 115.639 115.700 -0.095 0.000 2.387 137 S HA -0.099 4.307 4.470 -0.107 0.000 0.226 137 S C 1.556 176.170 174.600 0.023 0.000 1.026 137 S CA 0.893 59.065 58.200 -0.047 0.000 0.972 137 S CB -0.388 62.792 63.200 -0.032 0.000 0.814 137 S HN 0.443 nan 8.310 nan 0.000 0.477 138 F N 2.597 122.510 119.950 -0.061 0.000 2.102 138 F HA -0.127 4.339 4.527 -0.102 0.000 0.298 138 F C 2.288 178.077 175.800 -0.018 0.000 1.105 138 F CA 1.245 59.246 58.000 0.001 0.000 1.239 138 F CB -0.550 38.444 39.000 -0.010 0.000 0.991 138 F HN 0.185 nan 8.300 nan 0.000 0.474 139 A N 0.224 123.109 122.820 0.110 0.000 1.873 139 A HA -0.212 4.044 4.320 -0.107 0.000 0.215 139 A C 2.105 179.585 177.584 -0.173 0.000 1.186 139 A CA 1.720 53.718 52.037 -0.065 0.000 0.616 139 A CB -0.943 17.980 19.000 -0.129 0.000 0.823 139 A HN 0.610 nan 8.150 nan 0.000 0.442 140 Q N -0.943 118.764 119.800 -0.155 0.000 2.226 140 Q HA -0.101 4.175 4.340 -0.107 0.000 0.204 140 Q C 1.950 177.844 176.000 -0.177 0.000 0.975 140 Q CA 0.817 56.526 55.803 -0.156 0.000 0.866 140 Q CB -0.172 28.485 28.738 -0.135 0.000 0.915 140 Q HN 0.391 nan 8.270 nan 0.000 0.440 141 R N 0.524 120.893 120.500 -0.218 0.000 2.280 141 R HA 0.031 4.307 4.340 -0.107 0.000 0.207 141 R C 0.716 176.855 176.300 -0.268 0.000 1.043 141 R CA 0.535 56.426 56.100 -0.348 0.000 1.006 141 R CB 0.159 30.163 30.300 -0.493 0.000 0.885 141 R HN 0.365 nan 8.270 nan 0.000 0.467 153 N N 4.939 123.672 118.700 0.055 0.000 2.722 153 N HA 0.329 5.005 4.740 -0.107 0.000 0.242 153 N C -1.298 174.276 175.510 0.107 0.000 1.398 153 N CA -0.332 52.758 53.050 0.067 0.000 0.755 153 N CB 0.313 38.830 38.487 0.050 0.000 1.268 153 N HN 0.662 nan 8.380 nan 0.000 0.522 154 L N 1.287 122.590 121.223 0.133 0.000 2.331 154 L HA 0.586 4.862 4.340 -0.107 0.000 0.278 154 L C 0.567 177.531 176.870 0.156 0.000 1.106 154 L CA -0.369 54.606 54.840 0.225 0.000 0.824 154 L CB 0.976 43.209 42.059 0.290 0.000 1.142 154 L HN 0.555 nan 8.230 nan 0.000 0.443 155 S N 3.340 119.099 115.700 0.099 0.000 2.588 155 S HA 0.760 5.166 4.470 -0.107 0.000 0.269 155 S C -1.075 173.378 174.600 -0.245 0.000 1.157 155 S CA -0.878 57.289 58.200 -0.056 0.000 0.824 155 S CB 1.706 64.872 63.200 -0.057 0.000 1.126 155 S HN 0.433 nan 8.310 nan 0.000 0.464 156 I N 1.459 121.868 120.570 -0.267 0.000 2.545 156 I HA 0.633 4.739 4.170 -0.107 0.000 0.292 156 I C -1.205 174.797 176.117 -0.193 0.000 1.040 156 I CA -1.080 60.025 61.300 -0.325 0.000 1.068 156 I CB 2.289 40.060 38.000 -0.382 0.000 1.251 156 I HN 0.545 nan 8.210 nan 0.000 0.424 157 V N 4.932 124.744 119.914 -0.171 0.000 2.531 157 V HA 0.446 4.502 4.120 -0.107 0.000 0.301 157 V C -0.603 175.432 176.094 -0.099 0.000 1.034 157 V CA -0.793 61.437 62.300 -0.116 0.000 0.865 157 V CB 1.886 33.649 31.823 -0.100 0.000 0.995 157 V HN 0.620 nan 8.190 nan 0.000 0.424 158 N N 4.031 122.685 118.700 -0.076 0.000 2.400 158 N HA 0.467 5.143 4.740 -0.107 0.000 0.288 158 N C -0.903 174.579 175.510 -0.047 0.000 1.024 158 N CA -0.581 52.432 53.050 -0.061 0.000 0.894 158 N CB 2.261 40.714 38.487 -0.057 0.000 1.173 158 N HN 0.452 nan 8.380 nan 0.000 0.487 159 L N 2.542 123.743 121.223 -0.037 0.000 2.325 159 L HA 0.258 4.534 4.340 -0.107 0.000 0.284 159 L C 0.701 177.553 176.870 -0.029 0.000 1.089 159 L CA -0.060 54.764 54.840 -0.028 0.000 0.836 159 L CB -0.187 41.861 42.059 -0.018 0.000 1.184 159 L HN 0.542 nan 8.230 nan 0.000 0.444 160 C N 2.478 121.756 119.300 -0.038 0.000 1.860 160 C HA 0.525 4.921 4.460 -0.107 0.000 0.305 160 C C 0.431 175.399 174.990 -0.037 0.000 2.992 160 C CA -0.417 58.570 59.018 -0.052 0.000 1.874 160 C CB 1.410 29.110 27.740 -0.067 0.000 2.420 160 C HN 0.773 nan 8.230 nan 0.000 0.313 161 D N -1.371 118.999 120.400 -0.051 0.000 2.861 161 D HA 0.401 4.977 4.640 -0.107 0.000 0.216 161 D C 0.073 176.350 176.300 -0.038 0.000 1.323 161 D CA -0.131 53.856 54.000 -0.022 0.000 0.917 161 D CB 1.593 42.411 40.800 0.030 0.000 1.582 161 D HN 0.516 nan 8.370 nan 0.000 0.576 162 A N 3.857 126.662 122.820 -0.024 0.000 2.066 162 A HA -0.036 4.220 4.320 -0.107 0.000 0.218 162 A C 1.548 179.133 177.584 0.001 0.000 1.157 162 A CA 0.760 52.787 52.037 -0.017 0.000 0.670 162 A CB -0.157 18.838 19.000 -0.009 0.000 0.804 162 A HN 0.576 nan 8.150 nan 0.000 0.453 163 M N 0.913 120.524 119.600 0.017 0.000 2.608 163 M HA 0.053 4.469 4.480 -0.107 0.000 0.224 163 M C 1.572 177.910 176.300 0.063 0.000 1.204 163 M CA 0.285 55.615 55.300 0.051 0.000 0.984 163 M CB -0.790 31.853 32.600 0.072 0.000 1.691 163 M HN 0.365 nan 8.290 nan 0.000 0.469 164 V N -1.727 118.190 119.914 0.006 0.000 2.594 164 V HA -0.171 3.885 4.120 -0.107 0.000 0.253 164 V C 1.228 177.403 176.094 0.135 0.000 1.069 164 V CA 1.684 63.972 62.300 -0.021 0.000 1.082 164 V CB -0.666 30.949 31.823 -0.346 0.000 0.680 164 V HN 0.311 nan 8.190 nan 0.000 0.469 165 D N -0.218 120.243 120.400 0.101 0.000 2.349 165 D HA 0.132 4.708 4.640 -0.107 0.000 0.214 165 D C 0.741 177.112 176.300 0.119 0.000 1.063 165 D CA 0.358 54.445 54.000 0.144 0.000 0.847 165 D CB 0.458 41.320 40.800 0.103 0.000 0.933 165 D HN 0.603 nan 8.370 nan 0.000 0.513 166 Q N 1.101 120.970 119.800 0.114 0.000 2.928 166 Q HA 0.216 4.492 4.340 -0.107 0.000 0.353 166 Q C -2.453 173.628 176.000 0.135 0.000 0.870 166 Q CA -1.293 54.578 55.803 0.114 0.000 0.963 166 Q CB 2.032 30.831 28.738 0.102 0.000 1.419 166 Q HN 0.056 nan 8.270 nan 0.000 0.396 167 P HA 0.073 nan 4.420 nan 0.000 0.272 167 P C -0.137 177.263 177.300 0.167 0.000 1.230 167 P CA -0.365 62.836 63.100 0.168 0.000 0.788 167 P CB 0.889 32.705 31.700 0.193 0.000 0.949 168 C N 1.748 121.127 119.300 0.132 0.000 2.703 168 C HA 0.159 4.555 4.460 -0.107 0.000 0.411 168 C C 1.214 176.370 174.990 0.276 0.000 1.290 168 C CA -0.211 58.894 59.018 0.145 0.000 2.054 168 C CB -0.928 26.714 27.740 -0.163 0.000 2.732 168 C HN 0.588 nan 8.230 nan 0.000 0.650 169 M N 3.235 123.005 119.600 0.284 0.000 2.238 169 M HA 0.408 4.824 4.480 -0.107 0.000 0.350 169 M C 0.874 177.357 176.300 0.306 0.000 1.321 169 M CA 1.162 56.608 55.300 0.243 0.000 1.097 169 M CB -0.231 32.476 32.600 0.179 0.000 1.713 169 M HN 1.137 nan 8.290 nan 0.000 0.455 170 A N 4.105 127.034 122.820 0.182 0.000 2.887 170 A HA -0.208 4.048 4.320 -0.107 0.000 0.257 170 A C 0.039 177.572 177.584 -0.084 0.000 1.372 170 A CA 1.147 53.211 52.037 0.044 0.000 0.879 170 A CB -2.711 16.275 19.000 -0.023 0.000 1.082 170 A HN 0.764 nan 8.150 nan 0.000 0.703 171 F N 0.585 120.543 119.950 0.013 0.000 2.963 171 F HA 0.285 4.750 4.527 -0.104 0.000 0.321 171 F C 1.699 177.536 175.800 0.061 0.000 1.234 171 F CA 0.597 58.601 58.000 0.006 0.000 1.296 171 F CB 0.213 39.223 39.000 0.017 0.000 0.981 171 F HN 0.195 nan 8.300 nan 0.000 0.507 172 S N 0.266 116.036 115.700 0.116 0.000 2.359 172 S HA -0.227 4.179 4.470 -0.107 0.000 0.223 172 S C 2.242 176.880 174.600 0.062 0.000 1.039 172 S CA 1.470 59.717 58.200 0.078 0.000 1.042 172 S CB -0.352 62.863 63.200 0.026 0.000 0.915 172 S HN 0.463 nan 8.310 nan 0.000 0.439 173 L N -0.232 121.007 121.223 0.026 0.000 2.017 173 L HA -0.152 4.124 4.340 -0.107 0.000 0.208 173 L C 2.436 179.321 176.870 0.025 0.000 1.073 173 L CA 1.749 56.591 54.840 0.003 0.000 0.745 173 L CB -0.578 41.460 42.059 -0.035 0.000 0.894 173 L HN 0.364 nan 8.230 nan 0.000 0.432 174 Y N 0.754 121.042 120.300 -0.021 0.000 2.128 174 Y HA -0.314 4.170 4.550 -0.109 0.000 0.284 174 Y C 2.500 178.464 175.900 0.107 0.000 1.154 174 Y CA 2.100 60.226 58.100 0.044 0.000 1.149 174 Y CB -0.475 38.060 38.460 0.124 0.000 0.976 174 Y HN 0.222 nan 8.280 nan 0.000 0.505 175 N N -0.135 118.607 118.700 0.070 0.000 2.166 175 N HA -0.205 4.471 4.740 -0.107 0.000 0.186 175 N C 1.782 177.309 175.510 0.029 0.000 1.019 175 N CA 1.685 54.756 53.050 0.035 0.000 0.856 175 N CB -0.172 38.436 38.487 0.203 0.000 0.993 175 N HN 0.469 nan 8.380 nan 0.000 0.426 176 M N 0.040 119.640 119.600 -0.000 0.000 2.159 176 M HA -0.047 4.369 4.480 -0.107 0.000 0.263 176 M C 2.299 178.583 176.300 -0.027 0.000 1.063 176 M CA 1.560 56.849 55.300 -0.017 0.000 1.110 176 M CB -0.312 32.267 32.600 -0.035 0.000 1.374 176 M HN 0.197 nan 8.290 nan 0.000 0.411 177 G N 0.288 109.034 108.800 -0.090 0.000 2.394 177 G HA2 -0.152 3.744 3.960 -0.107 0.000 0.215 177 G HA3 -0.152 3.744 3.960 -0.107 0.000 0.215 177 G C 1.677 176.491 174.900 -0.144 0.000 1.165 177 G CA 0.537 45.572 45.100 -0.108 0.000 0.784 177 G HN 0.200 nan 8.290 nan 0.000 0.535 178 K N 0.424 120.660 120.400 -0.273 0.000 2.097 178 K HA -0.056 4.200 4.320 -0.107 0.000 0.206 178 K C 2.054 178.562 176.600 -0.153 0.000 1.049 178 K CA 0.853 56.985 56.287 -0.259 0.000 0.933 178 K CB -0.667 31.586 32.500 -0.411 0.000 0.717 178 K HN 0.451 nan 8.250 nan 0.000 0.442 179 H N 0.254 119.247 119.070 -0.130 0.000 2.353 179 H HA -0.055 4.439 4.556 -0.103 0.000 0.300 179 H C 1.925 177.212 175.328 -0.068 0.000 1.090 179 H CA 1.475 57.476 56.048 -0.078 0.000 1.327 179 H CB 0.131 29.857 29.762 -0.059 0.000 1.383 179 H HN 0.208 nan 8.280 nan 0.000 0.508 180 A N 1.089 123.936 122.820 0.044 0.000 1.940 180 A HA -0.150 4.106 4.320 -0.107 0.000 0.219 180 A C 2.448 180.018 177.584 -0.022 0.000 1.176 180 A CA 1.151 53.185 52.037 -0.006 0.000 0.631 180 A CB -0.652 18.329 19.000 -0.032 0.000 0.814 180 A HN 0.267 nan 8.150 nan 0.000 0.446 181 L N -0.086 121.114 121.223 -0.040 0.000 2.093 181 L HA -0.096 4.180 4.340 -0.107 0.000 0.208 181 L C 2.418 179.262 176.870 -0.043 0.000 1.085 181 L CA 1.724 56.538 54.840 -0.042 0.000 0.755 181 L CB -0.535 41.487 42.059 -0.063 0.000 0.904 181 L HN 0.177 nan 8.230 nan 0.000 0.435 182 V N -0.108 119.769 119.914 -0.061 0.000 2.287 182 V HA -0.235 3.821 4.120 -0.107 0.000 0.248 182 V C 2.626 178.705 176.094 -0.025 0.000 1.053 182 V CA 1.837 64.103 62.300 -0.057 0.000 1.027 182 V CB -1.766 30.000 31.823 -0.095 0.000 0.646 182 V HN 0.595 nan 8.190 nan 0.000 0.447 183 G N 0.100 108.894 108.800 -0.011 0.000 2.459 183 G HA2 -0.297 3.599 3.960 -0.107 0.000 0.217 183 G HA3 -0.297 3.599 3.960 -0.107 0.000 0.217 183 G C 1.599 176.498 174.900 -0.001 0.000 1.183 183 G CA 1.344 46.443 45.100 -0.003 0.000 0.776 183 G HN 0.446 nan 8.290 nan 0.000 0.552 184 L N 1.012 122.236 121.223 0.002 0.000 1.989 184 L HA -0.081 4.195 4.340 -0.107 0.000 0.211 184 L C 2.897 179.777 176.870 0.017 0.000 1.071 184 L CA 2.921 57.778 54.840 0.028 0.000 0.749 184 L CB -1.204 40.884 42.059 0.049 0.000 0.890 184 L HN 0.223 nan 8.230 nan 0.000 0.431 185 T N -0.536 114.015 114.554 -0.005 0.000 2.685 185 T HA -0.285 4.001 4.350 -0.107 0.000 0.268 185 T C 1.836 176.529 174.700 -0.011 0.000 1.034 185 T CA 2.135 64.225 62.100 -0.018 0.000 1.149 185 T CB -0.269 68.581 68.868 -0.030 0.000 0.860 185 T HN 0.532 nan 8.240 nan 0.000 0.449 186 Q N 0.199 119.995 119.800 -0.006 0.000 2.049 186 Q HA 0.004 4.280 4.340 -0.107 0.000 0.198 186 Q C 2.841 178.845 176.000 0.007 0.000 0.971 186 Q CA 1.250 57.051 55.803 -0.003 0.000 0.833 186 Q CB -0.123 28.614 28.738 -0.002 0.000 0.896 186 Q HN 0.372 nan 8.270 nan 0.000 0.434 187 S N 0.702 116.411 115.700 0.016 0.000 2.368 187 S HA -0.153 4.253 4.470 -0.107 0.000 0.225 187 S C 2.005 176.628 174.600 0.039 0.000 1.030 187 S CA 1.054 59.271 58.200 0.029 0.000 0.999 187 S CB -0.239 62.982 63.200 0.036 0.000 0.844 187 S HN 0.480 nan 8.310 nan 0.000 0.459 188 A N 1.548 124.390 122.820 0.037 0.000 1.873 188 A HA 0.165 4.421 4.320 -0.107 0.000 0.215 188 A C 2.361 179.957 177.584 0.020 0.000 1.186 188 A CA 1.636 53.691 52.037 0.031 0.000 0.616 188 A CB -1.155 17.855 19.000 0.017 0.000 0.823 188 A HN 0.500 nan 8.150 nan 0.000 0.442 189 A N -0.296 122.527 122.820 0.005 0.000 1.865 189 A HA -0.126 4.130 4.320 -0.107 0.000 0.217 189 A C 2.183 179.774 177.584 0.011 0.000 1.191 189 A CA 1.854 53.889 52.037 -0.003 0.000 0.623 189 A CB -0.785 18.203 19.000 -0.020 0.000 0.826 189 A HN 0.703 nan 8.150 nan 0.000 0.444 190 L N -0.299 120.933 121.223 0.015 0.000 2.012 190 L HA -0.193 4.083 4.340 -0.107 0.000 0.210 190 L C 2.394 179.295 176.870 0.052 0.000 1.073 190 L CA 2.752 57.606 54.840 0.023 0.000 0.748 190 L CB -0.407 41.665 42.059 0.021 0.000 0.891 190 L HN 0.616 nan 8.230 nan 0.000 0.431 191 E N -0.971 119.270 120.200 0.068 0.000 2.158 191 E HA -0.122 4.164 4.350 -0.107 0.000 0.191 191 E C 1.974 178.686 176.600 0.187 0.000 0.982 191 E CA 0.761 57.226 56.400 0.109 0.000 0.823 191 E CB -0.013 29.739 29.700 0.087 0.000 0.766 191 E HN 0.572 nan 8.360 nan 0.000 0.468 192 L N -0.021 121.289 121.223 0.144 0.000 2.607 192 L HA 0.240 4.516 4.340 -0.107 0.000 0.228 192 L C 2.256 179.270 176.870 0.240 0.000 1.123 192 L CA 0.203 55.172 54.840 0.215 0.000 0.890 192 L CB 0.057 42.164 42.059 0.081 0.000 1.103 192 L HN 0.132 nan 8.230 nan 0.000 0.468 193 A N 1.541 124.442 122.820 0.134 0.000 1.892 193 A HA -0.131 4.125 4.320 -0.107 0.000 0.218 193 A C -0.062 177.561 177.584 0.065 0.000 1.188 193 A CA 1.625 53.703 52.037 0.069 0.000 0.631 193 A CB -1.682 17.323 19.000 0.008 0.000 0.822 193 A HN 0.274 nan 8.150 nan 0.000 0.447 194 P HA -0.134 nan 4.420 nan 0.000 0.221 194 P C 0.237 177.424 177.300 -0.188 0.000 1.145 194 P CA 1.046 64.079 63.100 -0.112 0.000 0.795 194 P CB -0.171 31.388 31.700 -0.235 0.000 0.775 195 Y N -2.091 118.220 120.300 0.018 0.000 2.485 195 Y HA 0.406 4.891 4.550 -0.108 0.000 0.260 195 Y C 1.866 177.786 175.900 0.034 0.000 1.173 195 Y CA 0.273 58.388 58.100 0.025 0.000 1.252 195 Y CB -0.441 38.038 38.460 0.032 0.000 1.123 195 Y HN -0.030 nan 8.280 nan 0.000 0.524 196 G N 0.907 109.796 108.800 0.148 0.000 2.148 196 G HA2 -0.316 3.580 3.960 -0.107 0.000 0.254 196 G HA3 -0.316 3.580 3.960 -0.107 0.000 0.254 196 G C 0.015 174.986 174.900 0.119 0.000 0.981 196 G CA 0.106 45.266 45.100 0.100 0.000 0.670 196 G HN 0.331 nan 8.290 nan 0.000 0.528 197 I N 0.979 121.645 120.570 0.160 0.000 2.342 197 I HA 0.430 4.536 4.170 -0.107 0.000 0.291 197 I C 0.955 177.115 176.117 0.071 0.000 1.010 197 I CA -0.599 60.791 61.300 0.151 0.000 1.308 197 I CB 0.903 39.036 38.000 0.222 0.000 1.400 197 I HN 0.042 nan 8.210 nan 0.000 0.488 198 R N 4.889 125.405 120.500 0.027 0.000 2.486 198 R HA 0.776 5.052 4.340 -0.107 0.000 0.286 198 R C -1.227 175.041 176.300 -0.054 0.000 0.999 198 R CA -0.843 55.243 56.100 -0.023 0.000 0.993 198 R CB 1.967 32.241 30.300 -0.043 0.000 1.084 198 R HN 0.336 nan 8.270 nan 0.000 0.487 199 V N 2.858 122.737 119.914 -0.060 0.000 2.524 199 V HA 0.406 4.462 4.120 -0.107 0.000 0.297 199 V C -0.703 175.352 176.094 -0.065 0.000 1.035 199 V CA -0.899 61.357 62.300 -0.075 0.000 0.867 199 V CB 1.605 33.392 31.823 -0.058 0.000 1.004 199 V HN 0.807 nan 8.190 nan 0.000 0.426 200 N N 2.004 120.661 118.700 -0.072 0.000 2.774 200 N HA 0.732 5.408 4.740 -0.107 0.000 0.264 200 N C -0.366 175.113 175.510 -0.051 0.000 1.415 200 N CA -0.382 52.636 53.050 -0.054 0.000 0.815 200 N CB 2.901 41.355 38.487 -0.055 0.000 1.514 200 N HN 0.800 nan 8.380 nan 0.000 0.523 201 G N -0.619 108.161 108.800 -0.034 0.000 2.537 201 G HA2 0.643 4.539 3.960 -0.107 0.000 0.308 201 G HA3 0.643 4.539 3.960 -0.107 0.000 0.308 201 G C -1.377 173.514 174.900 -0.015 0.000 1.237 201 G CA -0.376 44.705 45.100 -0.032 0.000 0.968 201 G HN 0.248 nan 8.290 nan 0.000 0.481 202 V N 0.350 120.253 119.914 -0.019 0.000 2.524 202 V HA 0.647 4.703 4.120 -0.107 0.000 0.297 202 V C -0.066 176.017 176.094 -0.019 0.000 1.035 202 V CA -0.711 61.584 62.300 -0.008 0.000 0.867 202 V CB 1.513 33.334 31.823 -0.004 0.000 1.004 202 V HN 1.169 nan 8.190 nan 0.000 0.426 203 A N 7.273 130.082 122.820 -0.018 0.000 2.511 203 A HA 0.815 5.071 4.320 -0.107 0.000 0.340 203 A C -2.737 174.832 177.584 -0.026 0.000 1.396 203 A CA -1.638 50.383 52.037 -0.027 0.000 0.887 203 A CB 0.464 19.446 19.000 -0.031 0.000 1.145 203 A HN 0.576 nan 8.150 nan 0.000 0.497 204 P HA 0.167 nan 4.420 nan 0.000 0.269 204 P C 1.038 178.311 177.300 -0.046 0.000 1.209 204 P CA 0.470 63.543 63.100 -0.044 0.000 0.776 204 P CB 1.236 32.897 31.700 -0.066 0.000 0.876 205 G N 1.692 110.469 108.800 -0.039 0.000 2.549 205 G HA2 0.199 4.095 3.960 -0.107 0.000 0.219 205 G HA3 0.199 4.095 3.960 -0.107 0.000 0.219 205 G C -0.160 174.690 174.900 -0.084 0.000 1.677 205 G CA 0.251 45.331 45.100 -0.034 0.000 0.929 205 G HN 0.549 nan 8.290 nan 0.000 0.549 206 V N -0.864 119.014 119.914 -0.059 0.000 2.370 206 V HA 0.759 4.815 4.120 -0.107 0.000 0.283 206 V C -0.064 175.980 176.094 -0.083 0.000 1.023 206 V CA -0.017 62.218 62.300 -0.109 0.000 0.857 206 V CB 1.106 32.887 31.823 -0.071 0.000 0.985 206 V HN 0.452 nan 8.190 nan 0.000 0.443 207 S N 4.674 120.303 115.700 -0.118 0.000 3.362 207 S HA 0.634 5.040 4.470 -0.107 0.000 0.235 207 S C 0.109 174.650 174.600 -0.099 0.000 1.026 207 S CA -0.903 57.244 58.200 -0.089 0.000 1.257 207 S CB 0.583 63.732 63.200 -0.084 0.000 1.187 207 S HN 0.871 nan 8.310 nan 0.000 0.660 208 L N 2.451 123.621 121.223 -0.088 0.000 2.640 208 L HA 0.062 4.338 4.340 -0.107 0.000 0.280 208 L C -0.363 176.436 176.870 -0.117 0.000 1.229 208 L CA 0.026 54.817 54.840 -0.082 0.000 0.919 208 L CB -0.403 41.616 42.059 -0.067 0.000 1.168 208 L HN 0.451 nan 8.230 nan 0.000 0.496 209 L N 5.384 126.550 121.223 -0.096 0.000 2.439 209 L HA 0.384 4.660 4.340 -0.107 0.000 0.259 209 L C -1.826 174.991 176.870 -0.089 0.000 1.129 209 L CA -1.734 53.036 54.840 -0.118 0.000 0.803 209 L CB 0.234 42.247 42.059 -0.076 0.000 1.161 209 L HN 0.422 nan 8.230 nan 0.000 0.462 210 P HA -0.014 nan 4.420 nan 0.000 0.269 210 P C 0.684 177.978 177.300 -0.010 0.000 1.215 210 P CA -0.383 62.696 63.100 -0.035 0.000 0.780 210 P CB 0.549 32.253 31.700 0.006 0.000 0.898 211 V N 0.006 119.920 119.914 -0.001 0.000 2.626 211 V HA -0.155 3.901 4.120 -0.107 0.000 0.252 211 V C 1.819 177.922 176.094 0.014 0.000 1.067 211 V CA 1.858 64.160 62.300 0.004 0.000 1.081 211 V CB -1.998 29.828 31.823 0.003 0.000 0.686 211 V HN 0.527 nan 8.190 nan 0.000 0.468 212 A N -0.573 122.262 122.820 0.024 0.000 2.169 212 A HA 0.294 4.550 4.320 -0.107 0.000 0.212 212 A C 1.414 179.021 177.584 0.038 0.000 1.153 212 A CA 0.444 52.499 52.037 0.031 0.000 0.756 212 A CB -0.335 18.688 19.000 0.039 0.000 0.813 212 A HN 0.581 nan 8.150 nan 0.000 0.471 213 M N 0.797 120.420 119.600 0.038 0.000 2.238 213 M HA 0.359 4.775 4.480 -0.107 0.000 0.347 213 M C 0.605 176.931 176.300 0.045 0.000 1.173 213 M CA 0.014 55.343 55.300 0.048 0.000 1.147 213 M CB 0.651 33.276 32.600 0.042 0.000 1.547 213 M HN 0.274 nan 8.290 nan 0.000 0.455 214 G N 2.207 111.040 108.800 0.055 0.000 2.444 214 G HA2 0.143 4.039 3.960 -0.107 0.000 0.268 214 G HA3 0.143 4.039 3.960 -0.107 0.000 0.268 214 G C 0.310 175.241 174.900 0.052 0.000 1.203 214 G CA -0.434 44.694 45.100 0.047 0.000 0.835 214 G HN 0.941 nan 8.290 nan 0.000 0.543 215 E N 0.538 120.762 120.200 0.040 0.000 2.130 215 E HA -0.221 4.065 4.350 -0.107 0.000 0.196 215 E C 2.066 178.695 176.600 0.048 0.000 0.998 215 E CA 2.024 58.449 56.400 0.040 0.000 0.806 215 E CB -0.002 29.715 29.700 0.028 0.000 0.738 215 E HN 0.758 nan 8.360 nan 0.000 0.459 216 E N 0.052 120.279 120.200 0.046 0.000 2.077 216 E HA -0.249 4.037 4.350 -0.107 0.000 0.193 216 E C 2.050 178.689 176.600 0.065 0.000 0.989 216 E CA 1.394 57.820 56.400 0.044 0.000 0.800 216 E CB -0.160 29.560 29.700 0.034 0.000 0.746 216 E HN 0.415 nan 8.360 nan 0.000 0.452 217 E N 0.310 120.565 120.200 0.091 0.000 2.106 217 E HA -0.196 4.090 4.350 -0.107 0.000 0.192 217 E C 1.913 178.653 176.600 0.233 0.000 0.984 217 E CA 0.941 57.432 56.400 0.151 0.000 0.806 217 E CB 0.130 29.928 29.700 0.164 0.000 0.750 217 E HN 0.152 nan 8.360 nan 0.000 0.458 218 K N 0.513 121.015 120.400 0.169 0.000 2.032 218 K HA -0.178 4.078 4.320 -0.107 0.000 0.209 218 K C 1.853 178.553 176.600 0.166 0.000 1.048 218 K CA 1.680 58.066 56.287 0.165 0.000 0.927 218 K CB -0.095 32.455 32.500 0.083 0.000 0.712 218 K HN 0.121 nan 8.250 nan 0.000 0.441 219 D N 0.559 121.020 120.400 0.102 0.000 2.218 219 D HA -0.131 4.445 4.640 -0.107 0.000 0.204 219 D C 1.705 178.032 176.300 0.045 0.000 0.976 219 D CA 0.917 54.956 54.000 0.065 0.000 0.853 219 D CB 0.020 40.841 40.800 0.036 0.000 0.939 219 D HN 0.158 nan 8.370 nan 0.000 0.481 220 K N -0.551 119.868 120.400 0.032 0.000 2.057 220 K HA -0.162 4.094 4.320 -0.107 0.000 0.207 220 K C 2.019 178.522 176.600 -0.162 0.000 1.049 220 K CA 1.072 57.306 56.287 -0.088 0.000 0.931 220 K CB -0.090 32.324 32.500 -0.143 0.000 0.714 220 K HN 0.165 nan 8.250 nan 0.000 0.440 221 W N 0.813 122.109 121.300 -0.007 0.000 2.407 221 W HA 0.012 4.607 4.660 -0.107 0.000 0.305 221 W C 2.380 178.888 176.519 -0.019 0.000 1.196 221 W CA 0.697 58.033 57.345 -0.014 0.000 1.311 221 W CB -0.132 29.316 29.460 -0.019 0.000 1.135 221 W HN 0.027 nan 8.180 nan 0.000 0.514 222 R N 0.256 120.875 120.500 0.199 0.000 2.119 222 R HA -0.182 4.094 4.340 -0.107 0.000 0.246 222 R C 2.039 178.370 176.300 0.052 0.000 1.146 222 R CA 1.703 57.865 56.100 0.103 0.000 0.962 222 R CB -0.533 29.811 30.300 0.072 0.000 0.863 222 R HN 0.157 nan 8.270 nan 0.000 0.442 223 R N 0.531 121.043 120.500 0.021 0.000 2.285 223 R HA -0.066 4.210 4.340 -0.107 0.000 0.213 223 R C 1.575 177.857 176.300 -0.030 0.000 1.068 223 R CA 0.912 57.004 56.100 -0.013 0.000 1.004 223 R CB 0.105 30.387 30.300 -0.031 0.000 0.873 223 R HN 0.226 nan 8.270 nan 0.000 0.467 224 K N -0.087 120.296 120.400 -0.027 0.000 2.361 224 K HA 0.080 4.336 4.320 -0.107 0.000 0.196 224 K C 0.211 176.806 176.600 -0.007 0.000 1.039 224 K CA 0.216 56.477 56.287 -0.043 0.000 1.001 224 K CB 0.637 33.094 32.500 -0.071 0.000 0.795 224 K HN -0.092 nan 8.250 nan 0.000 0.495 225 V N 3.787 123.714 119.914 0.021 0.000 2.415 225 V HA 0.021 4.077 4.120 -0.107 0.000 0.267 225 V C -1.677 174.417 176.094 -0.000 0.000 1.042 225 V CA -1.035 61.278 62.300 0.021 0.000 1.000 225 V CB 0.806 32.649 31.823 0.034 0.000 1.015 225 V HN 0.034 nan 8.190 nan 0.000 0.478 226 P HA -0.134 nan 4.420 nan 0.000 0.216 226 P C 0.679 177.973 177.300 -0.010 0.000 1.153 226 P CA 0.744 63.834 63.100 -0.016 0.000 0.858 226 P CB 0.174 31.861 31.700 -0.021 0.000 0.789 227 L N -0.551 120.669 121.223 -0.006 0.000 2.387 227 L HA 0.433 4.709 4.340 -0.107 0.000 0.267 227 L C 1.125 177.994 176.870 -0.003 0.000 1.197 227 L CA 0.583 55.420 54.840 -0.006 0.000 1.070 227 L CB -1.158 40.897 42.059 -0.007 0.000 1.349 227 L HN 0.289 nan 8.230 nan 0.000 0.422 228 G N 1.948 110.746 108.800 -0.003 0.000 2.259 228 G HA2 -0.238 3.658 3.960 -0.107 0.000 0.217 228 G HA3 -0.238 3.658 3.960 -0.107 0.000 0.217 228 G C 0.518 175.419 174.900 0.002 0.000 1.001 228 G CA -0.187 44.912 45.100 -0.001 0.000 0.627 228 G HN 0.421 nan 8.290 nan 0.000 0.501 229 R N -0.432 120.071 120.500 0.004 0.000 3.416 229 R HA -0.188 4.088 4.340 -0.107 0.000 0.263 229 R C 0.610 176.920 176.300 0.017 0.000 1.053 229 R CA 1.997 58.102 56.100 0.008 0.000 0.705 229 R CB -2.480 27.821 30.300 0.002 0.000 1.124 229 R HN 1.329 nan 8.270 nan 0.000 0.444 230 R N -0.620 119.892 120.500 0.019 0.000 2.707 230 R HA 0.375 4.651 4.340 -0.107 0.000 0.272 230 R C -0.179 176.134 176.300 0.021 0.000 1.011 230 R CA -1.085 55.028 56.100 0.020 0.000 0.893 230 R CB 1.671 31.977 30.300 0.010 0.000 1.233 230 R HN 0.043 nan 8.270 nan 0.000 0.464 231 E N 2.186 122.397 120.200 0.019 0.000 2.390 231 E HA 0.264 4.550 4.350 -0.107 0.000 0.261 231 E C -0.483 176.113 176.600 -0.007 0.000 1.076 231 E CA -0.299 56.104 56.400 0.004 0.000 0.905 231 E CB 0.932 30.626 29.700 -0.009 0.000 0.984 231 E HN 0.651 nan 8.360 nan 0.000 0.427 232 A N 2.415 125.225 122.820 -0.017 0.000 2.462 232 A HA 0.252 4.508 4.320 -0.107 0.000 0.243 232 A C 0.547 178.117 177.584 -0.023 0.000 1.076 232 A CA 0.099 52.124 52.037 -0.020 0.000 0.773 232 A CB -0.015 18.971 19.000 -0.024 0.000 1.010 232 A HN 0.749 nan 8.150 nan 0.000 0.493 233 S N 1.372 117.061 115.700 -0.018 0.000 2.632 233 S HA 0.495 4.901 4.470 -0.107 0.000 0.267 233 S C 1.204 175.792 174.600 -0.020 0.000 1.276 233 S CA -0.135 58.055 58.200 -0.018 0.000 0.998 233 S CB 1.248 64.441 63.200 -0.012 0.000 0.953 233 S HN 1.571 nan 8.310 nan 0.000 0.547 234 A N 0.395 123.204 122.820 -0.020 0.000 1.969 234 A HA -0.043 4.213 4.320 -0.107 0.000 0.218 234 A C 2.106 179.683 177.584 -0.012 0.000 1.169 234 A CA 1.477 53.502 52.037 -0.020 0.000 0.635 234 A CB -1.074 17.914 19.000 -0.019 0.000 0.810 234 A HN 1.004 nan 8.150 nan 0.000 0.445 235 E N -0.284 119.911 120.200 -0.008 0.000 2.110 235 E HA -0.249 4.037 4.350 -0.107 0.000 0.193 235 E C 2.123 178.723 176.600 -0.001 0.000 0.988 235 E CA 1.303 57.702 56.400 -0.002 0.000 0.804 235 E CB -0.135 29.565 29.700 0.001 0.000 0.745 235 E HN 0.763 nan 8.360 nan 0.000 0.458 236 Q N -0.104 119.693 119.800 -0.006 0.000 2.084 236 Q HA -0.168 4.108 4.340 -0.107 0.000 0.202 236 Q C 2.223 178.220 176.000 -0.005 0.000 0.978 236 Q CA 1.169 56.968 55.803 -0.007 0.000 0.844 236 Q CB 0.030 28.761 28.738 -0.011 0.000 0.898 236 Q HN 0.370 nan 8.270 nan 0.000 0.426 237 I N 0.609 121.173 120.570 -0.010 0.000 2.202 237 I HA -0.215 3.891 4.170 -0.107 0.000 0.242 237 I C 2.388 178.505 176.117 -0.001 0.000 1.091 237 I CA 1.324 62.618 61.300 -0.010 0.000 1.368 237 I CB -1.689 36.298 38.000 -0.021 0.000 1.058 237 I HN 0.114 nan 8.210 nan 0.000 0.410 238 A N 0.778 123.597 122.820 -0.002 0.000 1.917 238 A HA -0.249 4.007 4.320 -0.107 0.000 0.219 238 A C 2.016 179.610 177.584 0.017 0.000 1.182 238 A CA 2.054 54.092 52.037 0.002 0.000 0.633 238 A CB -0.733 18.268 19.000 0.001 0.000 0.819 238 A HN 0.384 nan 8.150 nan 0.000 0.448 239 D N 0.048 120.461 120.400 0.022 0.000 2.133 239 D HA -0.190 4.386 4.640 -0.107 0.000 0.192 239 D C 2.205 178.552 176.300 0.078 0.000 1.001 239 D CA 1.862 55.886 54.000 0.040 0.000 0.844 239 D CB -0.434 40.379 40.800 0.022 0.000 0.944 239 D HN 0.469 nan 8.370 nan 0.000 0.447 240 A N 0.449 123.311 122.820 0.070 0.000 1.930 240 A HA -0.095 4.161 4.320 -0.107 0.000 0.217 240 A C 2.574 180.241 177.584 0.139 0.000 1.175 240 A CA 1.074 53.187 52.037 0.126 0.000 0.627 240 A CB -0.533 18.513 19.000 0.077 0.000 0.815 240 A HN 0.158 nan 8.150 nan 0.000 0.443 241 V N 0.554 120.502 119.914 0.058 0.000 2.295 241 V HA -0.231 3.825 4.120 -0.107 0.000 0.246 241 V C 2.390 178.483 176.094 -0.002 0.000 1.049 241 V CA 1.646 63.950 62.300 0.006 0.000 1.024 241 V CB -0.700 31.105 31.823 -0.029 0.000 0.648 241 V HN 0.495 nan 8.190 nan 0.000 0.447 242 I N -0.193 120.393 120.570 0.026 0.000 2.264 242 I HA -0.231 3.875 4.170 -0.107 0.000 0.248 242 I C 2.354 178.522 176.117 0.085 0.000 1.111 242 I CA 1.767 63.089 61.300 0.037 0.000 1.382 242 I CB -1.215 36.819 38.000 0.057 0.000 1.060 242 I HN 0.403 nan 8.210 nan 0.000 0.418 243 F N 1.803 121.753 119.950 -0.001 0.000 2.102 243 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 243 F C 2.302 178.107 175.800 0.009 0.000 1.105 243 F CA 1.609 59.614 58.000 0.008 0.000 1.239 243 F CB -0.575 38.427 39.000 0.005 0.000 0.991 243 F HN -0.069 nan 8.300 nan 0.000 0.474 244 L N 0.195 121.256 121.223 -0.270 0.000 2.141 244 L HA -0.152 4.124 4.340 -0.107 0.000 0.209 244 L C 2.513 179.224 176.870 -0.264 0.000 1.094 244 L CA 1.197 55.816 54.840 -0.369 0.000 0.763 244 L CB -0.740 41.231 42.059 -0.147 0.000 0.908 244 L HN 0.307 nan 8.230 nan 0.000 0.437 245 V N -3.625 116.193 119.914 -0.160 0.000 2.719 245 V HA 0.006 4.062 4.120 -0.107 0.000 0.252 245 V C 1.579 177.645 176.094 -0.047 0.000 1.065 245 V CA 0.459 62.704 62.300 -0.092 0.000 1.086 245 V CB -0.741 31.028 31.823 -0.090 0.000 0.700 245 V HN 0.428 nan 8.190 nan 0.000 0.467 246 S N 1.014 116.668 115.700 -0.076 0.000 2.596 246 S HA 0.390 4.796 4.470 -0.107 0.000 0.260 246 S C 1.489 176.056 174.600 -0.055 0.000 1.336 246 S CA 0.222 58.407 58.200 -0.024 0.000 0.993 246 S CB 0.773 63.980 63.200 0.011 0.000 0.923 246 S HN 0.757 nan 8.310 nan 0.000 0.567 247 G N 0.280 109.076 108.800 -0.006 0.000 2.535 247 G HA2 -0.070 3.826 3.960 -0.107 0.000 0.218 247 G HA3 -0.070 3.826 3.960 -0.107 0.000 0.218 247 G C 1.171 176.071 174.900 0.001 0.000 1.122 247 G CA 0.504 45.603 45.100 -0.001 0.000 0.769 247 G HN 0.704 nan 8.290 nan 0.000 0.549 248 S N 0.011 115.713 115.700 0.004 0.000 2.561 248 S HA 0.289 4.695 4.470 -0.107 0.000 0.225 248 S C 1.800 176.393 174.600 -0.012 0.000 0.977 248 S CA 0.540 58.785 58.200 0.075 0.000 0.926 248 S CB 0.229 63.572 63.200 0.239 0.000 0.769 248 S HN 0.530 nan 8.310 nan 0.000 0.533 249 A N 0.272 122.948 122.820 -0.241 0.000 2.606 249 A HA 0.335 4.591 4.320 -0.107 0.000 0.290 249 A C 1.293 178.802 177.584 -0.125 0.000 1.174 249 A CA -0.369 51.463 52.037 -0.343 0.000 0.958 249 A CB 0.033 18.534 19.000 -0.832 0.000 1.194 249 A HN 0.299 nan 8.150 nan 0.000 0.526 250 Q N -1.498 118.287 119.800 -0.025 0.000 2.364 250 Q HA -0.130 4.146 4.340 -0.107 0.000 0.207 250 Q C 0.843 176.899 176.000 0.092 0.000 0.970 250 Q CA 1.204 57.022 55.803 0.024 0.000 0.888 250 Q CB -0.071 28.693 28.738 0.044 0.000 0.951 250 Q HN 0.839 nan 8.270 nan 0.000 0.469 251 Y N -0.169 120.118 120.300 -0.021 0.000 2.458 251 Y HA 0.219 4.701 4.550 -0.114 0.000 0.256 251 Y C 0.200 176.096 175.900 -0.008 0.000 1.159 251 Y CA -0.277 57.820 58.100 -0.005 0.000 1.261 251 Y CB 0.701 39.166 38.460 0.009 0.000 1.119 251 Y HN -0.113 nan 8.280 nan 0.000 0.524 252 I N 0.938 121.517 120.570 0.015 0.000 2.352 252 I HA 0.237 4.343 4.170 -0.107 0.000 0.290 252 I C 0.152 176.220 176.117 -0.081 0.000 1.036 252 I CA 0.099 61.383 61.300 -0.026 0.000 1.336 252 I CB 1.056 39.046 38.000 -0.017 0.000 1.407 252 I HN -0.074 nan 8.210 nan 0.000 0.497 253 T N 3.525 118.026 114.554 -0.088 0.000 3.012 253 T HA 0.513 4.799 4.350 -0.107 0.000 0.330 253 T C 0.347 175.011 174.700 -0.059 0.000 1.321 253 T CA 0.293 62.345 62.100 -0.080 0.000 1.067 253 T CB 1.434 70.245 68.868 -0.095 0.000 1.235 253 T HN 0.957 nan 8.240 nan 0.000 0.479 254 G N 2.337 111.112 108.800 -0.043 0.000 2.162 254 G HA2 -0.218 3.678 3.960 -0.107 0.000 0.260 254 G HA3 -0.218 3.678 3.960 -0.107 0.000 0.260 254 G C 0.078 174.967 174.900 -0.018 0.000 0.976 254 G CA 0.435 45.518 45.100 -0.028 0.000 0.655 254 G HN 1.063 nan 8.290 nan 0.000 0.533 255 S N 0.025 115.716 115.700 -0.014 0.000 2.480 255 S HA 0.712 5.118 4.470 -0.107 0.000 0.286 255 S C 0.179 174.780 174.600 0.003 0.000 1.180 255 S CA -0.473 57.730 58.200 0.004 0.000 1.075 255 S CB 1.777 64.993 63.200 0.027 0.000 0.996 255 S HN 0.374 nan 8.310 nan 0.000 0.487 256 I N 3.396 123.968 120.570 0.004 0.000 2.339 256 I HA 0.374 4.480 4.170 -0.107 0.000 0.290 256 I C -0.506 175.620 176.117 0.015 0.000 0.994 256 I CA -0.401 60.898 61.300 -0.001 0.000 1.191 256 I CB 0.915 38.903 38.000 -0.020 0.000 1.343 256 I HN 0.458 nan 8.210 nan 0.000 0.458 257 I N 6.625 127.211 120.570 0.027 0.000 2.304 257 I HA 0.249 4.355 4.170 -0.107 0.000 0.291 257 I C 0.256 176.383 176.117 0.016 0.000 1.018 257 I CA -0.642 60.681 61.300 0.038 0.000 1.260 257 I CB 1.068 39.116 38.000 0.079 0.000 1.390 257 I HN 0.544 nan 8.210 nan 0.000 0.475 258 K N 5.917 126.322 120.400 0.007 0.000 2.276 258 K HA 0.424 4.680 4.320 -0.107 0.000 0.283 258 K C -0.888 175.710 176.600 -0.003 0.000 1.044 258 K CA -0.299 55.986 56.287 -0.002 0.000 0.944 258 K CB 1.050 33.549 32.500 -0.002 0.000 1.012 258 K HN 0.449 nan 8.250 nan 0.000 0.472 259 V N 5.628 125.538 119.914 -0.008 0.000 2.383 259 V HA 0.101 4.157 4.120 -0.107 0.000 0.261 259 V C -0.543 175.543 176.094 -0.013 0.000 0.987 259 V CA -0.546 61.747 62.300 -0.010 0.000 0.853 259 V CB 0.637 32.455 31.823 -0.009 0.000 1.095 259 V HN 0.996 nan 8.190 nan 0.000 0.461 260 D N 1.280 121.676 120.400 -0.008 0.000 2.525 260 D HA 0.146 4.722 4.640 -0.107 0.000 0.231 260 D C 1.311 177.613 176.300 0.003 0.000 1.216 260 D CA 0.447 54.445 54.000 -0.003 0.000 0.813 260 D CB 0.759 41.560 40.800 0.002 0.000 1.108 260 D HN 0.630 nan 8.370 nan 0.000 0.524 261 G N 0.650 109.449 108.800 -0.002 0.000 2.283 261 G HA2 -0.070 3.826 3.960 -0.107 0.000 0.280 261 G HA3 -0.070 3.826 3.960 -0.107 0.000 0.280 261 G C 1.275 176.174 174.900 -0.000 0.000 1.029 261 G CA 0.815 45.914 45.100 -0.002 0.000 0.840 261 G HN 1.426 nan 8.290 nan 0.000 0.505 262 G N -1.709 107.091 108.800 0.000 0.000 2.179 262 G HA2 -0.202 3.694 3.960 -0.107 0.000 0.260 262 G HA3 -0.202 3.694 3.960 -0.107 0.000 0.260 262 G C 1.241 176.143 174.900 0.003 0.000 0.977 262 G CA 1.163 46.263 45.100 -0.001 0.000 0.641 262 G HN 1.706 nan 8.290 nan 0.000 0.533 263 L N 2.105 123.337 121.223 0.015 0.000 2.079 263 L HA 0.029 4.305 4.340 -0.107 0.000 0.210 263 L C 2.813 179.703 176.870 0.034 0.000 1.081 263 L CA 3.284 58.142 54.840 0.031 0.000 0.752 263 L CB -0.482 41.615 42.059 0.062 0.000 0.896 263 L HN 0.782 nan 8.230 nan 0.000 0.433 264 S N -1.529 114.190 115.700 0.031 0.000 2.555 264 S HA -0.043 4.363 4.470 -0.107 0.000 0.230 264 S C 1.653 176.270 174.600 0.028 0.000 0.978 264 S CA 0.844 59.065 58.200 0.035 0.000 0.934 264 S CB -0.728 62.490 63.200 0.030 0.000 0.766 264 S HN 0.545 nan 8.310 nan 0.000 0.533 265 L N 1.063 122.294 121.223 0.015 0.000 2.567 265 L HA 0.289 4.565 4.340 -0.107 0.000 0.225 265 L C -0.030 176.835 176.870 -0.009 0.000 1.119 265 L CA -0.170 54.677 54.840 0.012 0.000 0.871 265 L CB 0.046 42.108 42.059 0.005 0.000 1.036 265 L HN 0.159 nan 8.230 nan 0.000 0.459 266 V N 0.974 120.868 119.914 -0.033 0.000 2.408 266 V HA 0.051 4.107 4.120 -0.107 0.000 0.267 266 V C 0.221 176.259 176.094 -0.092 0.000 1.047 266 V CA -0.799 61.429 62.300 -0.121 0.000 0.937 266 V CB -0.051 31.702 31.823 -0.116 0.000 0.999 266 V HN 0.376 nan 8.190 nan 0.000 0.472 267 H N 3.545 122.618 119.070 0.006 0.000 2.745 267 H HA 0.631 5.124 4.556 -0.106 0.000 0.373 267 H C 0.579 175.906 175.328 -0.002 0.000 1.226 267 H CA 0.022 56.073 56.048 0.006 0.000 1.435 267 H CB 0.238 30.003 29.762 0.005 0.000 1.461 267 H HN 0.757 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.947 122.820 0.212 0.000 2.254 268 A HA 0.000 4.256 4.320 -0.107 0.000 0.244 268 A CA 0.000 52.116 52.037 0.131 0.000 0.836 268 A CB 0.000 19.053 19.000 0.089 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486