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 2vtn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGXXX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.063 55.300 -0.394 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 2 E N 0.585 120.734 120.200 -0.085 0.000 4.120 2 E HA -0.228 4.120 4.350 -0.002 0.000 0.191 2 E C 0.472 177.010 176.600 -0.103 0.000 1.227 2 E CA 2.306 58.661 56.400 -0.075 0.000 2.327 2 E CB -1.491 28.165 29.700 -0.074 0.000 1.820 2 E HN 0.818 nan 8.360 nan 0.000 0.383 3 N N 0.314 118.911 118.700 -0.172 0.000 2.551 3 N HA 0.014 4.753 4.740 -0.002 0.000 0.199 3 N C -0.208 174.913 175.510 -0.648 0.000 1.277 3 N CA 0.716 53.536 53.050 -0.383 0.000 0.870 3 N CB -0.149 38.023 38.487 -0.525 0.000 1.028 3 N HN 0.056 nan 8.380 nan 0.000 0.452 4 F N 0.512 120.395 119.950 -0.113 0.000 2.653 4 F HA 0.153 4.679 4.527 -0.002 0.000 0.327 4 F C -0.417 175.320 175.800 -0.104 0.000 1.195 4 F CA -1.271 56.667 58.000 -0.104 0.000 0.993 4 F CB 1.360 40.287 39.000 -0.121 0.000 1.259 4 F HN -0.114 nan 8.300 nan 0.000 0.478 5 Q N 3.127 122.978 119.800 0.085 0.000 2.314 5 Q HA 0.371 4.710 4.340 -0.002 0.000 0.257 5 Q C -0.912 175.098 176.000 0.017 0.000 0.975 5 Q CA -0.799 55.017 55.803 0.022 0.000 0.933 5 Q CB 1.233 29.971 28.738 -0.001 0.000 1.195 5 Q HN 0.498 nan 8.270 nan 0.000 0.426 6 K N 2.056 122.436 120.400 -0.033 0.000 2.412 6 K HA -0.021 4.298 4.320 -0.002 0.000 0.284 6 K C 0.900 177.506 176.600 0.010 0.000 1.046 6 K CA 0.006 56.268 56.287 -0.041 0.000 0.999 6 K CB 1.066 33.454 32.500 -0.187 0.000 0.941 6 K HN 0.676 nan 8.250 nan 0.000 0.474 7 V N 1.844 121.777 119.914 0.032 0.000 2.825 7 V HA 0.012 4.131 4.120 -0.002 0.000 0.246 7 V C 0.134 176.264 176.094 0.060 0.000 1.068 7 V CA 1.194 63.507 62.300 0.021 0.000 1.088 7 V CB -0.404 31.403 31.823 -0.026 0.000 0.733 7 V HN 0.953 nan 8.190 nan 0.000 0.468 8 E N -0.660 119.612 120.200 0.120 0.000 2.392 8 E HA 0.314 4.662 4.350 -0.002 0.000 0.281 8 E C -1.229 175.514 176.600 0.238 0.000 1.088 8 E CA -0.913 55.583 56.400 0.160 0.000 0.850 8 E CB 0.808 30.563 29.700 0.090 0.000 1.267 8 E HN 0.127 nan 8.360 nan 0.000 0.438 9 K N 2.036 122.537 120.400 0.169 0.000 2.339 9 K HA 0.256 4.575 4.320 -0.002 0.000 0.286 9 K C 0.568 177.133 176.600 -0.057 0.000 1.050 9 K CA -0.153 56.081 56.287 -0.088 0.000 0.956 9 K CB 0.435 32.869 32.500 -0.109 0.000 0.990 9 K HN 0.649 nan 8.250 nan 0.000 0.475 10 I N 0.332 120.845 120.570 -0.094 0.000 4.081 10 I HA 0.415 4.584 4.170 -0.002 0.000 0.333 10 I C 0.239 176.321 176.117 -0.059 0.000 1.413 10 I CA -0.465 60.824 61.300 -0.019 0.000 1.110 10 I CB 0.852 38.899 38.000 0.079 0.000 1.082 10 I HN 0.606 nan 8.210 nan 0.000 0.402 11 G N 1.572 110.299 108.800 -0.122 0.000 2.377 11 G HA2 0.277 4.236 3.960 -0.002 0.000 0.297 11 G HA3 0.277 4.236 3.960 -0.002 0.000 0.297 11 G C -1.577 173.241 174.900 -0.136 0.000 1.547 11 G CA -0.532 44.504 45.100 -0.107 0.000 0.833 11 G HN 0.110 nan 8.290 nan 0.000 0.583 12 E N 1.165 121.307 120.200 -0.097 0.000 2.969 12 E HA 0.395 4.744 4.350 -0.002 0.000 0.213 12 E C 1.083 177.644 176.600 -0.066 0.000 1.107 12 E CA -0.234 56.116 56.400 -0.083 0.000 1.007 12 E CB 0.924 30.585 29.700 -0.066 0.000 1.326 12 E HN 0.852 nan 8.360 nan 0.000 0.432 13 G N 0.855 109.622 108.800 -0.055 0.000 2.714 13 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.278 13 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.278 13 G C 1.002 175.858 174.900 -0.073 0.000 1.288 13 G CA 0.132 45.203 45.100 -0.049 0.000 1.027 13 G HN 0.224 nan 8.290 nan 0.000 0.607 14 T N -0.598 113.883 114.554 -0.121 0.000 2.732 14 T HA -0.074 4.274 4.350 -0.002 0.000 0.261 14 T C 1.175 175.711 174.700 -0.274 0.000 1.040 14 T CA 1.418 63.361 62.100 -0.261 0.000 1.145 14 T CB -0.264 68.352 68.868 -0.421 0.000 0.866 14 T HN 0.365 nan 8.240 nan 0.000 0.427 15 Y N 1.571 121.875 120.300 0.006 0.000 2.882 15 Y HA 0.523 5.072 4.550 -0.002 0.000 0.361 15 Y C 1.127 177.033 175.900 0.009 0.000 1.058 15 Y CA -0.344 57.761 58.100 0.008 0.000 1.575 15 Y CB -0.198 38.271 38.460 0.015 0.000 1.383 15 Y HN 0.389 nan 8.280 nan 0.000 0.515 16 G N -1.293 107.568 108.800 0.101 0.000 2.343 16 G HA2 0.063 4.021 3.960 -0.002 0.000 0.465 16 G HA3 0.063 4.021 3.960 -0.002 0.000 0.465 16 G C -1.722 173.201 174.900 0.038 0.000 1.282 16 G CA -1.126 44.019 45.100 0.075 0.000 0.996 16 G HN -0.038 nan 8.290 nan 0.000 0.521 17 V N -0.251 119.687 119.914 0.039 0.000 2.644 17 V HA 0.626 4.744 4.120 -0.002 0.000 0.295 17 V C 0.559 176.600 176.094 -0.087 0.000 1.053 17 V CA -0.554 61.705 62.300 -0.067 0.000 0.987 17 V CB 1.497 33.265 31.823 -0.091 0.000 1.006 17 V HN 0.887 nan 8.190 nan 0.000 0.472 18 V N 4.458 124.235 119.914 -0.228 0.000 2.459 18 V HA 0.519 4.637 4.120 -0.002 0.000 0.295 18 V C -1.094 174.821 176.094 -0.298 0.000 1.029 18 V CA -0.758 61.473 62.300 -0.115 0.000 0.874 18 V CB 1.367 33.175 31.823 -0.026 0.000 0.985 18 V HN 0.725 nan 8.190 nan 0.000 0.438 19 Y N 2.058 122.413 120.300 0.092 0.000 2.446 19 Y HA 0.502 5.051 4.550 -0.002 0.000 0.345 19 Y C 0.246 176.196 175.900 0.082 0.000 0.984 19 Y CA -0.903 57.241 58.100 0.074 0.000 1.058 19 Y CB 1.894 40.386 38.460 0.052 0.000 1.220 19 Y HN 0.539 nan 8.280 nan 0.000 0.455 20 K N 2.098 122.624 120.400 0.209 0.000 2.298 20 K HA 0.753 5.072 4.320 -0.002 0.000 0.280 20 K C -0.949 175.669 176.600 0.031 0.000 1.032 20 K CA -0.058 56.260 56.287 0.052 0.000 0.958 20 K CB 0.404 32.834 32.500 -0.118 0.000 0.978 20 K HN 0.825 nan 8.250 nan 0.000 0.472 21 A N 3.807 126.607 122.820 -0.032 0.000 2.602 21 A HA 0.550 4.869 4.320 -0.002 0.000 0.290 21 A C -1.570 176.029 177.584 0.024 0.000 1.114 21 A CA -0.924 51.121 52.037 0.012 0.000 0.683 21 A CB 1.504 20.520 19.000 0.026 0.000 1.281 21 A HN 0.810 nan 8.150 nan 0.000 0.416 22 R N 1.466 122.023 120.500 0.095 0.000 2.513 22 R HA 0.309 4.647 4.340 -0.002 0.000 0.301 22 R C -1.132 175.284 176.300 0.193 0.000 0.968 22 R CA -0.645 55.516 56.100 0.101 0.000 0.872 22 R CB 1.100 31.412 30.300 0.020 0.000 1.177 22 R HN 0.817 nan 8.270 nan 0.000 0.444 23 N N 3.620 122.450 118.700 0.217 0.000 2.452 23 N HA -0.025 4.714 4.740 -0.002 0.000 0.266 23 N C 0.025 175.458 175.510 -0.128 0.000 1.209 23 N CA 0.463 53.490 53.050 -0.039 0.000 0.929 23 N CB 1.101 39.595 38.487 0.012 0.000 1.063 23 N HN 0.652 nan 8.380 nan 0.000 0.472 24 K N 3.101 123.365 120.400 -0.227 0.000 2.211 24 K HA -0.095 4.223 4.320 -0.002 0.000 0.203 24 K C 1.462 177.978 176.600 -0.140 0.000 1.050 24 K CA 1.081 57.275 56.287 -0.155 0.000 0.945 24 K CB -0.019 32.388 32.500 -0.156 0.000 0.732 24 K HN 0.556 nan 8.250 nan 0.000 0.451 25 L N -0.619 120.496 121.223 -0.180 0.000 1.958 25 L HA 0.007 4.346 4.340 -0.002 0.000 0.211 25 L C 2.368 179.191 176.870 -0.079 0.000 1.139 25 L CA 1.231 55.997 54.840 -0.122 0.000 0.815 25 L CB -1.977 40.006 42.059 -0.127 0.000 0.910 25 L HN 0.017 nan 8.230 nan 0.000 0.456 26 T N -2.012 112.502 114.554 -0.067 0.000 2.903 26 T HA -0.199 4.149 4.350 -0.002 0.000 0.263 26 T C 1.682 176.376 174.700 -0.010 0.000 1.100 26 T CA 1.621 63.707 62.100 -0.023 0.000 1.135 26 T CB -1.540 67.332 68.868 0.007 0.000 0.807 26 T HN 1.134 nan 8.240 nan 0.000 0.542 27 G N 1.802 110.590 108.800 -0.021 0.000 2.270 27 G HA2 -0.395 3.563 3.960 -0.002 0.000 0.268 27 G HA3 -0.395 3.563 3.960 -0.002 0.000 0.268 27 G C -0.014 174.896 174.900 0.016 0.000 0.982 27 G CA 0.675 45.771 45.100 -0.007 0.000 0.628 27 G HN 1.219 nan 8.290 nan 0.000 0.544 28 E N 0.374 120.597 120.200 0.038 0.000 2.415 28 E HA 0.407 4.755 4.350 -0.002 0.000 0.262 28 E C -0.187 176.458 176.600 0.075 0.000 1.038 28 E CA -0.451 55.988 56.400 0.065 0.000 0.921 28 E CB 1.277 31.028 29.700 0.085 0.000 0.950 28 E HN 0.203 nan 8.360 nan 0.000 0.438 29 V N 4.420 124.361 119.914 0.045 0.000 2.407 29 V HA 0.327 4.445 4.120 -0.002 0.000 0.278 29 V C 0.319 176.438 176.094 0.042 0.000 1.037 29 V CA -0.331 61.953 62.300 -0.026 0.000 0.900 29 V CB 0.844 32.593 31.823 -0.123 0.000 0.983 29 V HN 0.648 nan 8.190 nan 0.000 0.459 30 V N 2.388 122.324 119.914 0.037 0.000 3.167 30 V HA 1.024 5.142 4.120 -0.002 0.000 0.310 30 V C -0.240 175.973 176.094 0.199 0.000 1.207 30 V CA -1.092 61.289 62.300 0.136 0.000 1.059 30 V CB 2.034 33.887 31.823 0.050 0.000 1.079 30 V HN 0.955 nan 8.190 nan 0.000 0.446 31 A N 1.853 124.841 122.820 0.281 0.000 2.271 31 A HA 0.796 5.115 4.320 -0.002 0.000 0.317 31 A C -0.717 176.984 177.584 0.196 0.000 1.245 31 A CA -0.553 51.666 52.037 0.303 0.000 0.857 31 A CB 0.740 19.929 19.000 0.314 0.000 1.175 31 A HN 1.004 nan 8.150 nan 0.000 0.512 32 L N 3.043 124.352 121.223 0.143 0.000 2.280 32 L HA 0.421 4.760 4.340 -0.002 0.000 0.287 32 L C -0.154 176.857 176.870 0.235 0.000 1.023 32 L CA -0.362 54.523 54.840 0.075 0.000 0.819 32 L CB 1.326 43.363 42.059 -0.037 0.000 1.212 32 L HN 0.784 nan 8.230 nan 0.000 0.420 33 K N 5.191 125.736 120.400 0.241 0.000 2.240 33 K HA 0.335 4.654 4.320 -0.002 0.000 0.271 33 K C -0.728 176.004 176.600 0.219 0.000 1.018 33 K CA -0.651 55.787 56.287 0.252 0.000 0.874 33 K CB 1.097 33.779 32.500 0.302 0.000 1.098 33 K HN 0.476 nan 8.250 nan 0.000 0.458 34 K N 5.117 125.645 120.400 0.213 0.000 2.262 34 K HA 0.270 4.589 4.320 -0.002 0.000 0.282 34 K C -0.022 176.571 176.600 -0.012 0.000 1.066 34 K CA -0.651 55.661 56.287 0.042 0.000 0.901 34 K CB 0.804 33.374 32.500 0.116 0.000 1.089 34 K HN 0.428 nan 8.250 nan 0.000 0.476 35 I N 3.812 124.322 120.570 -0.100 0.000 2.575 35 I HA 0.188 4.357 4.170 -0.002 0.000 0.285 35 I C 0.930 177.022 176.117 -0.041 0.000 1.085 35 I CA 0.226 61.503 61.300 -0.038 0.000 1.403 35 I CB 0.259 38.219 38.000 -0.066 0.000 1.409 35 I HN 0.763 nan 8.210 nan 0.000 0.557 46 S N -0.494 115.188 115.700 -0.030 0.000 2.469 46 S HA -0.162 4.307 4.470 -0.002 0.000 0.238 46 S C 1.334 175.908 174.600 -0.043 0.000 0.998 46 S CA 1.906 60.090 58.200 -0.027 0.000 0.957 46 S CB -0.853 62.346 63.200 -0.002 0.000 0.764 46 S HN 0.695 nan 8.310 nan 0.000 0.514 47 T N -0.389 114.137 114.554 -0.046 0.000 2.937 47 T HA 0.354 4.703 4.350 -0.002 0.000 0.260 47 T C 2.058 176.719 174.700 -0.066 0.000 1.051 47 T CA 0.643 62.716 62.100 -0.045 0.000 1.141 47 T CB -0.769 68.079 68.868 -0.033 0.000 0.879 47 T HN 0.504 nan 8.240 nan 0.000 0.459 48 A N 1.860 124.625 122.820 -0.091 0.000 1.972 48 A HA 0.084 4.402 4.320 -0.002 0.000 0.219 48 A C 2.324 179.831 177.584 -0.129 0.000 1.169 48 A CA 1.076 53.039 52.037 -0.123 0.000 0.635 48 A CB -0.722 18.185 19.000 -0.155 0.000 0.810 48 A HN 0.481 nan 8.150 nan 0.000 0.446 49 I N -0.882 119.609 120.570 -0.133 0.000 2.315 49 I HA -0.126 4.042 4.170 -0.002 0.000 0.248 49 I C 2.501 178.571 176.117 -0.078 0.000 1.117 49 I CA 1.408 62.630 61.300 -0.131 0.000 1.404 49 I CB -1.088 36.837 38.000 -0.124 0.000 1.071 49 I HN 0.256 nan 8.210 nan 0.000 0.419 50 R N 0.915 121.380 120.500 -0.059 0.000 2.127 50 R HA -0.109 4.230 4.340 -0.002 0.000 0.217 50 R C 2.218 178.492 176.300 -0.043 0.000 1.074 50 R CA 0.914 56.989 56.100 -0.041 0.000 0.991 50 R CB -0.060 30.223 30.300 -0.028 0.000 0.895 50 R HN 0.594 nan 8.270 nan 0.000 0.450 51 E N 0.152 120.322 120.200 -0.050 0.000 2.076 51 E HA -0.111 4.238 4.350 -0.002 0.000 0.190 51 E C 1.765 178.332 176.600 -0.055 0.000 0.979 51 E CA 0.850 57.223 56.400 -0.046 0.000 0.807 51 E CB -0.308 29.366 29.700 -0.042 0.000 0.761 51 E HN 0.217 nan 8.360 nan 0.000 0.454 52 I N 1.841 122.371 120.570 -0.067 0.000 2.194 52 I HA -0.279 3.890 4.170 -0.002 0.000 0.246 52 I C 2.224 178.303 176.117 -0.064 0.000 1.093 52 I CA 1.476 62.735 61.300 -0.068 0.000 1.355 52 I CB -0.116 37.832 38.000 -0.086 0.000 1.046 52 I HN 0.129 nan 8.210 nan 0.000 0.413 53 S N 0.238 115.904 115.700 -0.057 0.000 2.453 53 S HA -0.020 4.448 4.470 -0.002 0.000 0.231 53 S C 1.921 176.493 174.600 -0.046 0.000 1.005 53 S CA 0.686 58.857 58.200 -0.047 0.000 0.949 53 S CB -0.147 63.032 63.200 -0.035 0.000 0.774 53 S HN 0.368 nan 8.310 nan 0.000 0.510 54 L N 1.017 122.210 121.223 -0.049 0.000 2.141 54 L HA -0.033 4.306 4.340 -0.002 0.000 0.209 54 L C 2.030 178.856 176.870 -0.073 0.000 1.094 54 L CA 0.923 55.731 54.840 -0.054 0.000 0.763 54 L CB -0.341 41.689 42.059 -0.049 0.000 0.908 54 L HN 0.352 nan 8.230 nan 0.000 0.437 55 L N -0.321 120.853 121.223 -0.081 0.000 2.083 55 L HA -0.261 4.077 4.340 -0.002 0.000 0.209 55 L C 2.464 179.288 176.870 -0.076 0.000 1.083 55 L CA 1.243 56.018 54.840 -0.108 0.000 0.752 55 L CB -0.415 41.586 42.059 -0.097 0.000 0.899 55 L HN 0.246 nan 8.230 nan 0.000 0.433 56 K N -0.163 120.203 120.400 -0.057 0.000 2.442 56 K HA -0.194 4.125 4.320 -0.002 0.000 0.198 56 K C 1.251 177.834 176.600 -0.028 0.000 1.044 56 K CA 1.008 57.270 56.287 -0.042 0.000 0.948 56 K CB 0.256 32.730 32.500 -0.043 0.000 0.762 56 K HN 0.130 nan 8.250 nan 0.000 0.472 57 E N -0.269 119.910 120.200 -0.035 0.000 2.511 57 E HA 0.061 4.409 4.350 -0.002 0.000 0.209 57 E C -0.656 175.939 176.600 -0.009 0.000 0.986 57 E CA -0.062 56.324 56.400 -0.024 0.000 0.974 57 E CB 0.419 30.099 29.700 -0.034 0.000 1.030 57 E HN 0.041 nan 8.360 nan 0.000 0.490 58 L N 2.217 123.431 121.223 -0.014 0.000 2.382 58 L HA 0.216 4.555 4.340 -0.002 0.000 0.259 58 L C -0.985 175.988 176.870 0.172 0.000 1.291 58 L CA 0.317 55.212 54.840 0.092 0.000 1.176 58 L CB -0.746 41.291 42.059 -0.038 0.000 1.373 58 L HN -0.081 nan 8.230 nan 0.000 0.426 59 N N 2.339 121.121 118.700 0.137 0.000 2.400 59 N HA 0.546 5.285 4.740 -0.002 0.000 0.288 59 N C -1.255 174.063 175.510 -0.319 0.000 1.024 59 N CA -0.652 52.374 53.050 -0.038 0.000 0.894 59 N CB 0.955 39.421 38.487 -0.035 0.000 1.173 59 N HN 0.498 nan 8.380 nan 0.000 0.487 60 H N 1.066 119.902 119.070 -0.391 0.000 3.112 60 H HA 0.224 4.779 4.556 -0.002 0.000 0.347 60 H C -2.274 172.905 175.328 -0.249 0.000 1.188 60 H CA -1.458 54.271 56.048 -0.531 0.000 1.240 60 H CB 1.769 31.032 29.762 -0.832 0.000 1.920 60 H HN 0.313 nan 8.280 nan 0.000 0.535 61 P HA -0.108 nan 4.420 nan 0.000 0.218 61 P C -0.199 177.112 177.300 0.018 0.000 1.146 61 P CA 1.446 64.423 63.100 -0.204 0.000 0.813 61 P CB 0.181 31.687 31.700 -0.323 0.000 0.778 62 N N -1.290 117.600 118.700 0.317 0.000 2.275 62 N HA 0.232 4.970 4.740 -0.002 0.000 0.236 62 N C -0.233 175.344 175.510 0.111 0.000 1.154 62 N CA -0.093 53.059 53.050 0.169 0.000 0.866 62 N CB 0.233 38.787 38.487 0.112 0.000 1.093 62 N HN 0.124 nan 8.380 nan 0.000 0.515 63 I N 0.929 121.582 120.570 0.138 0.000 2.436 63 I HA 0.261 4.429 4.170 -0.002 0.000 0.289 63 I C -0.141 176.035 176.117 0.098 0.000 1.010 63 I CA -1.259 60.131 61.300 0.151 0.000 1.098 63 I CB 2.026 40.134 38.000 0.180 0.000 1.266 63 I HN -0.229 nan 8.210 nan 0.000 0.434 64 V N 5.547 125.509 119.914 0.081 0.000 2.584 64 V HA -0.111 4.008 4.120 -0.002 0.000 0.303 64 V C 0.697 176.882 176.094 0.152 0.000 1.035 64 V CA 0.062 62.392 62.300 0.049 0.000 1.172 64 V CB -0.173 31.596 31.823 -0.089 0.000 0.896 64 V HN 0.721 nan 8.190 nan 0.000 0.486 65 K N 4.553 125.044 120.400 0.151 0.000 2.383 65 K HA 0.235 4.553 4.320 -0.002 0.000 0.286 65 K C -0.446 176.319 176.600 0.276 0.000 1.051 65 K CA -0.728 55.653 56.287 0.157 0.000 0.974 65 K CB 0.542 33.094 32.500 0.087 0.000 0.968 65 K HN 0.546 nan 8.250 nan 0.000 0.475 66 L N 6.543 127.894 121.223 0.213 0.000 2.385 66 L HA 0.078 4.416 4.340 -0.002 0.000 0.281 66 L C 0.261 177.090 176.870 -0.068 0.000 1.106 66 L CA 0.158 54.996 54.840 -0.004 0.000 0.856 66 L CB 0.553 42.579 42.059 -0.055 0.000 1.186 66 L HN 0.808 nan 8.230 nan 0.000 0.453 67 L N 3.527 124.687 121.223 -0.106 0.000 2.131 67 L HA 0.231 4.569 4.340 -0.002 0.000 0.206 67 L C 0.178 177.016 176.870 -0.053 0.000 1.087 67 L CA 0.908 55.724 54.840 -0.040 0.000 0.767 67 L CB -0.504 41.554 42.059 -0.000 0.000 0.917 67 L HN 0.638 nan 8.230 nan 0.000 0.441 68 D N -2.147 118.185 120.400 -0.114 0.000 2.745 68 D HA 0.291 4.930 4.640 -0.002 0.000 0.221 68 D C -1.353 174.877 176.300 -0.116 0.000 1.237 68 D CA -0.230 53.730 54.000 -0.067 0.000 0.781 68 D CB 2.725 43.530 40.800 0.008 0.000 1.575 68 D HN -0.411 nan 8.370 nan 0.000 0.482 69 V N 2.297 122.175 119.914 -0.060 0.000 2.334 69 V HA 0.418 4.537 4.120 -0.002 0.000 0.281 69 V C 0.265 176.385 176.094 0.042 0.000 1.016 69 V CA -0.586 61.690 62.300 -0.040 0.000 0.832 69 V CB 1.206 33.000 31.823 -0.048 0.000 0.999 69 V HN 0.379 nan 8.190 nan 0.000 0.439 70 I N 4.686 125.316 120.570 0.101 0.000 2.310 70 I HA 0.327 4.496 4.170 -0.002 0.000 0.287 70 I C 0.285 176.558 176.117 0.261 0.000 1.073 70 I CA -0.212 61.194 61.300 0.177 0.000 1.216 70 I CB 0.235 38.350 38.000 0.192 0.000 1.415 70 I HN 0.643 nan 8.210 nan 0.000 0.480 71 H N 6.059 125.175 119.070 0.078 0.000 2.761 71 H HA 0.422 4.977 4.556 -0.002 0.000 0.284 71 H C -0.784 174.588 175.328 0.073 0.000 1.105 71 H CA 0.000 56.084 56.048 0.060 0.000 1.352 71 H CB 0.708 30.483 29.762 0.021 0.000 1.423 71 H HN 0.538 nan 8.280 nan 0.000 0.464 72 T N 3.586 118.205 114.554 0.109 0.000 2.840 72 T HA -0.003 4.346 4.350 -0.002 0.000 0.317 72 T C -0.316 174.420 174.700 0.061 0.000 1.401 72 T CA -0.796 61.327 62.100 0.039 0.000 1.028 72 T CB 1.532 70.463 68.868 0.104 0.000 1.317 72 T HN 0.705 nan 8.240 nan 0.000 0.495 73 E N 1.412 121.622 120.200 0.017 0.000 2.405 73 E HA -0.249 4.100 4.350 -0.002 0.000 0.240 73 E C 0.222 176.834 176.600 0.021 0.000 1.269 73 E CA 1.221 57.637 56.400 0.026 0.000 0.716 73 E CB -1.829 27.912 29.700 0.068 0.000 1.228 73 E HN 0.751 nan 8.360 nan 0.000 0.393 74 N N -1.547 117.133 118.700 -0.033 0.000 2.725 74 N HA -0.237 4.502 4.740 -0.002 0.000 0.249 74 N C -0.617 174.952 175.510 0.099 0.000 1.103 74 N CA 1.430 54.487 53.050 0.012 0.000 0.707 74 N CB -0.047 38.449 38.487 0.016 0.000 1.043 74 N HN 0.173 nan 8.380 nan 0.000 0.553 75 K N 0.317 120.787 120.400 0.116 0.000 2.258 75 K HA 0.559 4.878 4.320 -0.002 0.000 0.236 75 K C -0.289 176.323 176.600 0.020 0.000 1.008 75 K CA -0.658 55.634 56.287 0.008 0.000 0.869 75 K CB 1.714 34.163 32.500 -0.086 0.000 1.171 75 K HN 0.026 nan 8.250 nan 0.000 0.447 76 L N 2.478 123.570 121.223 -0.218 0.000 2.319 76 L HA 0.407 4.745 4.340 -0.002 0.000 0.281 76 L C -1.453 175.191 176.870 -0.377 0.000 1.005 76 L CA -0.788 53.941 54.840 -0.184 0.000 0.828 76 L CB 0.713 42.674 42.059 -0.164 0.000 1.227 76 L HN 0.525 nan 8.230 nan 0.000 0.415 77 Y N 4.349 124.659 120.300 0.016 0.000 2.364 77 Y HA 0.503 5.051 4.550 -0.002 0.000 0.340 77 Y C -0.210 175.640 175.900 -0.083 0.000 0.975 77 Y CA -0.772 57.319 58.100 -0.016 0.000 1.089 77 Y CB 1.831 40.278 38.460 -0.021 0.000 1.192 77 Y HN 0.323 nan 8.280 nan 0.000 0.454 78 L N 4.206 125.442 121.223 0.021 0.000 2.296 78 L HA 0.629 4.968 4.340 -0.002 0.000 0.286 78 L C -0.825 175.834 176.870 -0.350 0.000 1.023 78 L CA -1.119 53.577 54.840 -0.239 0.000 0.812 78 L CB 1.283 43.155 42.059 -0.312 0.000 1.223 78 L HN 0.341 nan 8.230 nan 0.000 0.421 79 V N 3.436 123.083 119.914 -0.445 0.000 2.370 79 V HA 0.432 4.550 4.120 -0.002 0.000 0.279 79 V C -0.434 175.426 176.094 -0.390 0.000 1.029 79 V CA -0.290 61.794 62.300 -0.360 0.000 0.870 79 V CB 1.095 32.743 31.823 -0.293 0.000 0.984 79 V HN 0.371 nan 8.190 nan 0.000 0.451 80 F N 1.536 121.481 119.950 -0.009 0.000 2.532 80 F HA 0.407 4.932 4.527 -0.002 0.000 0.321 80 F C 0.585 176.412 175.800 0.044 0.000 1.089 80 F CA -1.107 56.906 58.000 0.021 0.000 0.926 80 F CB 1.496 40.512 39.000 0.026 0.000 1.168 80 F HN 0.568 nan 8.300 nan 0.000 0.459 81 E N 2.553 122.909 120.200 0.259 0.000 2.900 81 E HA -0.177 4.172 4.350 -0.002 0.000 0.259 81 E C -1.051 175.652 176.600 0.172 0.000 0.918 81 E CA 0.103 56.611 56.400 0.180 0.000 0.960 81 E CB 0.283 30.058 29.700 0.125 0.000 0.908 81 E HN 0.454 nan 8.360 nan 0.000 0.511 82 F N 5.428 125.397 119.950 0.031 0.000 2.438 82 F HA 0.313 4.839 4.527 -0.002 0.000 0.356 82 F C -0.913 174.847 175.800 -0.067 0.000 1.099 82 F CA -0.423 57.553 58.000 -0.039 0.000 1.185 82 F CB 0.418 39.363 39.000 -0.092 0.000 1.115 82 F HN 0.365 nan 8.300 nan 0.000 0.526 83 L N 5.893 126.578 121.223 -0.897 0.000 2.333 83 L HA 0.334 4.672 4.340 -0.002 0.000 0.269 83 L C 0.367 176.613 176.870 -1.040 0.000 1.010 83 L CA -0.430 54.013 54.840 -0.662 0.000 0.818 83 L CB 1.772 43.632 42.059 -0.331 0.000 1.306 83 L HN 0.604 nan 8.230 nan 0.000 0.430 84 H N -0.726 118.080 119.070 -0.440 0.000 2.544 84 H HA 0.198 4.752 4.556 -0.002 0.000 0.269 84 H C -0.090 175.161 175.328 -0.129 0.000 0.970 84 H CA 0.344 56.270 56.048 -0.203 0.000 1.219 84 H CB 0.493 30.287 29.762 0.053 0.000 1.421 84 H HN 0.517 nan 8.280 nan 0.000 0.555 85 Q N 0.876 120.640 119.800 -0.059 0.000 2.391 85 Q HA 0.223 4.561 4.340 -0.002 0.000 0.279 85 Q C -1.783 174.160 176.000 -0.096 0.000 1.028 85 Q CA -1.004 54.779 55.803 -0.033 0.000 0.836 85 Q CB 1.840 30.605 28.738 0.045 0.000 1.414 85 Q HN 0.242 nan 8.270 nan 0.000 0.397 86 D N 1.462 121.824 120.400 -0.064 0.000 2.332 86 D HA 0.176 4.815 4.640 -0.002 0.000 0.252 86 D C 0.536 176.825 176.300 -0.018 0.000 1.050 86 D CA -0.726 53.223 54.000 -0.084 0.000 0.970 86 D CB 0.874 41.621 40.800 -0.088 0.000 1.141 86 D HN 0.527 nan 8.370 nan 0.000 0.485 87 L N 0.393 121.584 121.223 -0.052 0.000 2.275 87 L HA 0.010 4.349 4.340 -0.002 0.000 0.215 87 L C 1.954 178.890 176.870 0.110 0.000 1.119 87 L CA 1.559 56.425 54.840 0.043 0.000 0.790 87 L CB -0.613 41.414 42.059 -0.053 0.000 0.919 87 L HN 0.636 nan 8.230 nan 0.000 0.443 88 K N -0.256 120.168 120.400 0.039 0.000 2.007 88 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 88 K C 2.116 178.762 176.600 0.077 0.000 1.047 88 K CA 1.531 57.847 56.287 0.048 0.000 0.937 88 K CB -0.052 32.449 32.500 0.002 0.000 0.718 88 K HN 0.190 nan 8.250 nan 0.000 0.438 89 K N -0.331 120.116 120.400 0.078 0.000 2.209 89 K HA -0.133 4.186 4.320 -0.002 0.000 0.204 89 K C 1.794 178.486 176.600 0.154 0.000 1.048 89 K CA 1.295 57.638 56.287 0.092 0.000 0.940 89 K CB -0.176 32.371 32.500 0.079 0.000 0.729 89 K HN 0.152 nan 8.250 nan 0.000 0.451 90 F N 0.862 120.836 119.950 0.039 0.000 2.293 90 F HA -0.004 4.521 4.527 -0.002 0.000 0.297 90 F C 1.748 177.597 175.800 0.082 0.000 1.089 90 F CA 1.107 59.151 58.000 0.073 0.000 1.377 90 F CB 0.030 39.083 39.000 0.088 0.000 1.051 90 F HN -0.082 nan 8.300 nan 0.000 0.511 91 M N -0.173 119.454 119.600 0.045 0.000 2.099 91 M HA -0.192 4.287 4.480 -0.002 0.000 0.262 91 M C 1.741 178.006 176.300 -0.058 0.000 1.067 91 M CA 1.709 56.988 55.300 -0.035 0.000 1.124 91 M CB -0.574 32.063 32.600 0.063 0.000 1.353 91 M HN -0.011 nan 8.290 nan 0.000 0.410 92 D N 0.668 121.062 120.400 -0.009 0.000 2.117 92 D HA -0.070 4.569 4.640 -0.002 0.000 0.198 92 D C 1.975 178.253 176.300 -0.037 0.000 0.982 92 D CA 1.531 55.527 54.000 -0.007 0.000 0.828 92 D CB -0.205 40.606 40.800 0.020 0.000 0.967 92 D HN 0.321 nan 8.370 nan 0.000 0.464 93 A N 0.268 123.059 122.820 -0.049 0.000 2.070 93 A HA -0.086 4.233 4.320 -0.002 0.000 0.220 93 A C 2.135 179.639 177.584 -0.134 0.000 1.159 93 A CA 1.309 53.305 52.037 -0.069 0.000 0.656 93 A CB -0.069 18.920 19.000 -0.018 0.000 0.800 93 A HN 0.123 nan 8.150 nan 0.000 0.453 94 S N -1.078 114.492 115.700 -0.217 0.000 2.554 94 S HA 0.413 4.882 4.470 -0.002 0.000 0.226 94 S C 1.737 176.262 174.600 -0.125 0.000 0.980 94 S CA 0.283 58.349 58.200 -0.223 0.000 0.939 94 S CB 0.359 63.296 63.200 -0.439 0.000 0.832 94 S HN 0.716 nan 8.310 nan 0.000 0.486 95 A N 1.998 124.764 122.820 -0.090 0.000 1.978 95 A HA -0.039 4.280 4.320 -0.002 0.000 0.220 95 A C 1.980 179.536 177.584 -0.047 0.000 1.170 95 A CA 1.003 53.005 52.037 -0.057 0.000 0.636 95 A CB -0.486 18.491 19.000 -0.039 0.000 0.810 95 A HN 0.421 nan 8.150 nan 0.000 0.448 96 L N -0.035 121.161 121.223 -0.045 0.000 1.976 96 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 96 L C 2.767 179.618 176.870 -0.031 0.000 1.071 96 L CA 2.710 57.529 54.840 -0.036 0.000 0.746 96 L CB -1.476 40.562 42.059 -0.034 0.000 0.890 96 L HN 0.668 nan 8.230 nan 0.000 0.432 97 T N -3.684 110.852 114.554 -0.029 0.000 3.014 97 T HA 0.374 4.723 4.350 -0.002 0.000 0.250 97 T C 0.955 175.640 174.700 -0.025 0.000 1.060 97 T CA 0.372 62.460 62.100 -0.020 0.000 1.040 97 T CB 0.394 69.260 68.868 -0.003 0.000 0.971 97 T HN 0.503 nan 8.240 nan 0.000 0.497 98 G N 1.676 110.452 108.800 -0.040 0.000 2.716 98 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.686 98 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.686 98 G C -0.518 174.354 174.900 -0.046 0.000 1.337 98 G CA -0.764 44.309 45.100 -0.045 0.000 0.829 98 G HN 0.627 nan 8.290 nan 0.000 0.599 99 I N 2.669 123.209 120.570 -0.049 0.000 2.742 99 I HA 0.101 4.270 4.170 -0.002 0.000 0.287 99 I C -1.369 174.747 176.117 -0.002 0.000 1.186 99 I CA -0.976 60.312 61.300 -0.019 0.000 1.417 99 I CB 0.344 38.393 38.000 0.081 0.000 1.377 99 I HN 0.258 nan 8.210 nan 0.000 0.556 100 P HA -0.119 nan 4.420 nan 0.000 0.263 100 P C 0.583 177.876 177.300 -0.012 0.000 1.175 100 P CA -0.115 62.971 63.100 -0.023 0.000 0.761 100 P CB 0.543 32.214 31.700 -0.050 0.000 0.794 101 L N 6.990 128.218 121.223 0.009 0.000 2.127 101 L HA -0.091 4.247 4.340 -0.002 0.000 0.211 101 L C -0.993 175.875 176.870 -0.003 0.000 1.089 101 L CA 2.418 57.284 54.840 0.044 0.000 0.757 101 L CB -1.846 40.249 42.059 0.059 0.000 0.899 101 L HN 0.389 nan 8.230 nan 0.000 0.434 102 P HA -0.100 nan 4.420 nan 0.000 0.225 102 P C 1.784 179.010 177.300 -0.122 0.000 1.156 102 P CA 0.797 63.840 63.100 -0.095 0.000 0.787 102 P CB 0.044 31.687 31.700 -0.094 0.000 0.802 103 L N -0.862 120.273 121.223 -0.148 0.000 2.095 103 L HA -0.017 4.322 4.340 -0.002 0.000 0.204 103 L C 2.111 178.806 176.870 -0.291 0.000 1.080 103 L CA 1.528 56.185 54.840 -0.306 0.000 0.759 103 L CB -1.019 40.852 42.059 -0.313 0.000 0.914 103 L HN -0.146 nan 8.230 nan 0.000 0.439 104 I N -0.395 120.148 120.570 -0.047 0.000 2.226 104 I HA -0.331 3.838 4.170 -0.002 0.000 0.245 104 I C 2.519 178.746 176.117 0.185 0.000 1.100 104 I CA 1.589 62.974 61.300 0.141 0.000 1.374 104 I CB -0.309 37.835 38.000 0.241 0.000 1.057 104 I HN 0.303 nan 8.210 nan 0.000 0.413 105 K N 0.275 120.746 120.400 0.118 0.000 2.103 105 K HA -0.172 4.146 4.320 -0.002 0.000 0.204 105 K C 2.317 179.028 176.600 0.185 0.000 1.052 105 K CA 1.547 57.907 56.287 0.121 0.000 0.945 105 K CB -0.034 32.352 32.500 -0.190 0.000 0.722 105 K HN 0.133 nan 8.250 nan 0.000 0.443 106 S N -0.405 115.335 115.700 0.068 0.000 2.368 106 S HA -0.136 4.333 4.470 -0.002 0.000 0.224 106 S C 1.841 176.605 174.600 0.272 0.000 1.029 106 S CA 0.764 59.031 58.200 0.110 0.000 0.988 106 S CB -0.352 62.837 63.200 -0.018 0.000 0.838 106 S HN 0.375 nan 8.310 nan 0.000 0.462 107 Y N 1.353 121.697 120.300 0.072 0.000 2.097 107 Y HA -0.044 4.504 4.550 -0.002 0.000 0.282 107 Y C 2.404 178.324 175.900 0.032 0.000 1.152 107 Y CA 0.770 58.893 58.100 0.038 0.000 1.136 107 Y CB -1.456 37.026 38.460 0.036 0.000 0.975 107 Y HN 0.296 nan 8.280 nan 0.000 0.498 108 L N -0.533 120.831 121.223 0.235 0.000 2.013 108 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 108 L C 2.302 179.212 176.870 0.067 0.000 1.073 108 L CA 1.692 56.595 54.840 0.104 0.000 0.753 108 L CB -1.318 40.750 42.059 0.015 0.000 0.890 108 L HN 0.165 nan 8.230 nan 0.000 0.432 109 F N -0.069 119.839 119.950 -0.071 0.000 2.161 109 F HA -0.260 4.266 4.527 -0.002 0.000 0.300 109 F C 2.459 178.109 175.800 -0.250 0.000 1.089 109 F CA 1.999 59.734 58.000 -0.441 0.000 1.282 109 F CB -0.199 38.552 39.000 -0.414 0.000 1.010 109 F HN 0.269 nan 8.300 nan 0.000 0.485 110 Q N -0.131 119.645 119.800 -0.040 0.000 2.096 110 Q HA -0.102 4.237 4.340 -0.002 0.000 0.197 110 Q C 2.376 178.286 176.000 -0.149 0.000 0.964 110 Q CA 1.459 57.210 55.803 -0.087 0.000 0.838 110 Q CB -0.198 28.567 28.738 0.044 0.000 0.906 110 Q HN 0.446 nan 8.270 nan 0.000 0.444 111 L N 0.507 121.655 121.223 -0.125 0.000 2.012 111 L HA -0.232 4.106 4.340 -0.002 0.000 0.210 111 L C 2.339 179.089 176.870 -0.200 0.000 1.073 111 L CA 1.067 55.815 54.840 -0.153 0.000 0.748 111 L CB -0.556 41.426 42.059 -0.129 0.000 0.891 111 L HN 0.273 nan 8.230 nan 0.000 0.431 112 L N -0.617 120.469 121.223 -0.228 0.000 2.089 112 L HA -0.305 4.033 4.340 -0.002 0.000 0.213 112 L C 2.770 179.451 176.870 -0.315 0.000 1.079 112 L CA 1.453 56.131 54.840 -0.270 0.000 0.758 112 L CB -0.501 41.365 42.059 -0.321 0.000 0.891 112 L HN 0.397 nan 8.230 nan 0.000 0.433 113 Q N -0.691 118.884 119.800 -0.375 0.000 2.046 113 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 113 Q C 2.357 178.155 176.000 -0.338 0.000 0.975 113 Q CA 1.392 57.011 55.803 -0.307 0.000 0.836 113 Q CB -0.464 28.125 28.738 -0.249 0.000 0.896 113 Q HN 0.615 nan 8.270 nan 0.000 0.428 114 G N 1.228 109.797 108.800 -0.385 0.000 2.491 114 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 114 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 114 G C 1.318 176.070 174.900 -0.248 0.000 1.180 114 G CA 0.779 45.606 45.100 -0.455 0.000 0.774 114 G HN 0.141 nan 8.290 nan 0.000 0.562 115 L N 1.377 122.441 121.223 -0.265 0.000 2.046 115 L HA 0.094 4.433 4.340 -0.002 0.000 0.208 115 L C 3.308 179.911 176.870 -0.445 0.000 1.077 115 L CA 1.598 56.170 54.840 -0.447 0.000 0.747 115 L CB -1.137 40.663 42.059 -0.432 0.000 0.896 115 L HN 0.315 nan 8.230 nan 0.000 0.432 116 A N -1.137 121.543 122.820 -0.232 0.000 1.908 116 A HA -0.301 4.017 4.320 -0.002 0.000 0.218 116 A C 2.291 179.870 177.584 -0.008 0.000 1.181 116 A CA 1.894 53.876 52.037 -0.092 0.000 0.627 116 A CB -1.026 17.927 19.000 -0.078 0.000 0.818 116 A HN 0.391 nan 8.150 nan 0.000 0.445 117 F N 0.595 120.448 119.950 -0.162 0.000 2.026 117 F HA -0.282 4.244 4.527 -0.002 0.000 0.296 117 F C 2.614 178.487 175.800 0.122 0.000 1.133 117 F CA 1.849 59.831 58.000 -0.030 0.000 1.188 117 F CB -0.898 38.004 39.000 -0.163 0.000 0.968 117 F HN 0.327 nan 8.300 nan 0.000 0.476 118 C N 0.222 119.571 119.300 0.082 0.000 2.393 118 C HA -0.253 4.206 4.460 -0.002 0.000 0.276 118 C C 2.713 177.794 174.990 0.150 0.000 1.215 118 C CA 1.460 60.541 59.018 0.106 0.000 1.743 118 C CB -1.742 26.167 27.740 0.282 0.000 2.044 118 C HN 0.554 nan 8.230 nan 0.000 0.464 119 H N 1.172 120.264 119.070 0.037 0.000 2.421 119 H HA -0.074 4.481 4.556 -0.002 0.000 0.298 119 H C 2.506 177.801 175.328 -0.055 0.000 1.087 119 H CA 1.877 57.937 56.048 0.020 0.000 1.330 119 H CB -0.719 29.064 29.762 0.034 0.000 1.388 119 H HN 0.650 nan 8.280 nan 0.000 0.526 120 S N -0.170 115.514 115.700 -0.028 0.000 2.489 120 S HA -0.097 4.372 4.470 -0.002 0.000 0.228 120 S C 1.083 175.455 174.600 -0.380 0.000 0.995 120 S CA 0.567 58.644 58.200 -0.206 0.000 0.934 120 S CB -0.296 62.739 63.200 -0.274 0.000 0.771 120 S HN 0.533 nan 8.310 nan 0.000 0.522 121 H N 1.013 119.979 119.070 -0.174 0.000 2.505 121 H HA 0.482 5.037 4.556 -0.002 0.000 0.289 121 H C 0.319 175.603 175.328 -0.072 0.000 1.052 121 H CA -0.323 55.624 56.048 -0.168 0.000 1.156 121 H CB 0.099 29.680 29.762 -0.302 0.000 1.507 121 H HN 0.276 nan 8.280 nan 0.000 0.548 122 R N -1.035 119.493 120.500 0.048 0.000 3.875 122 R HA -0.133 4.205 4.340 -0.002 0.000 0.321 122 R C -0.907 175.448 176.300 0.091 0.000 1.196 122 R CA 0.557 56.690 56.100 0.053 0.000 0.868 122 R CB -2.251 28.067 30.300 0.030 0.000 1.333 122 R HN 0.077 nan 8.270 nan 0.000 0.522 123 V N 2.482 122.482 119.914 0.145 0.000 2.407 123 V HA 0.366 4.484 4.120 -0.002 0.000 0.278 123 V C 0.730 177.020 176.094 0.327 0.000 1.037 123 V CA -0.535 61.878 62.300 0.189 0.000 0.900 123 V CB 1.388 33.291 31.823 0.132 0.000 0.983 123 V HN 0.120 nan 8.190 nan 0.000 0.459 124 L N 3.189 124.587 121.223 0.291 0.000 2.343 124 L HA 0.514 4.853 4.340 -0.002 0.000 0.275 124 L C 1.251 178.367 176.870 0.410 0.000 1.056 124 L CA -0.695 54.356 54.840 0.351 0.000 0.804 124 L CB 0.858 43.066 42.059 0.248 0.000 1.203 124 L HN 0.667 nan 8.230 nan 0.000 0.440 125 H N 1.926 121.147 119.070 0.251 0.000 2.307 125 H HA -0.029 4.526 4.556 -0.002 0.000 0.303 125 H C 0.993 176.361 175.328 0.066 0.000 1.073 125 H CA 2.077 58.113 56.048 -0.020 0.000 1.338 125 H CB 0.321 29.843 29.762 -0.400 0.000 1.389 125 H HN 0.698 nan 8.280 nan 0.000 0.503 126 R N -1.837 118.851 120.500 0.312 0.000 3.606 126 R HA -0.186 4.153 4.340 -0.002 0.000 0.439 126 R C -0.450 175.987 176.300 0.229 0.000 0.585 126 R CA 1.325 57.569 56.100 0.240 0.000 1.521 126 R CB -1.567 28.878 30.300 0.242 0.000 2.112 126 R HN 0.438 nan 8.270 nan 0.000 0.375 127 D N 0.357 121.023 120.400 0.443 0.000 3.078 127 D HA 0.269 4.908 4.640 -0.002 0.000 0.363 127 D C -0.610 175.689 176.300 -0.001 0.000 1.391 127 D CA -0.175 53.968 54.000 0.239 0.000 0.754 127 D CB 0.342 41.255 40.800 0.188 0.000 1.238 127 D HN 0.098 nan 8.370 nan 0.000 0.500 128 L N 1.587 122.649 121.223 -0.267 0.000 2.426 128 L HA 0.331 4.670 4.340 -0.002 0.000 0.271 128 L C 0.425 177.079 176.870 -0.360 0.000 1.169 128 L CA 0.335 54.854 54.840 -0.535 0.000 0.836 128 L CB 0.639 42.422 42.059 -0.459 0.000 1.112 128 L HN 0.201 nan 8.230 nan 0.000 0.465 129 K N 1.800 121.914 120.400 -0.476 0.000 2.622 129 K HA 0.273 4.592 4.320 -0.002 0.000 0.273 129 K C -2.867 173.438 176.600 -0.491 0.000 0.957 129 K CA -1.271 54.614 56.287 -0.670 0.000 0.861 129 K CB 1.364 33.646 32.500 -0.364 0.000 1.405 129 K HN -0.032 nan 8.250 nan 0.000 0.406 130 P HA -0.271 nan 4.420 nan 0.000 0.217 130 P C 0.913 178.103 177.300 -0.183 0.000 1.148 130 P CA 1.455 64.399 63.100 -0.260 0.000 0.828 130 P CB 0.091 31.709 31.700 -0.136 0.000 0.783 131 Q N -1.409 118.289 119.800 -0.171 0.000 2.291 131 Q HA -0.087 4.252 4.340 -0.002 0.000 0.205 131 Q C 0.823 176.736 176.000 -0.145 0.000 0.970 131 Q CA 1.165 56.890 55.803 -0.131 0.000 0.876 131 Q CB -1.032 27.639 28.738 -0.111 0.000 0.935 131 Q HN 0.305 nan 8.270 nan 0.000 0.455 132 N N 0.130 118.723 118.700 -0.178 0.000 2.314 132 N HA 0.150 4.889 4.740 -0.002 0.000 0.200 132 N C -0.849 174.540 175.510 -0.201 0.000 1.135 132 N CA 0.071 53.020 53.050 -0.168 0.000 0.835 132 N CB 0.411 38.801 38.487 -0.162 0.000 0.989 132 N HN 0.103 nan 8.380 nan 0.000 0.478 133 L N 1.261 122.357 121.223 -0.212 0.000 2.319 133 L HA 0.486 4.825 4.340 -0.002 0.000 0.281 133 L C -0.559 176.175 176.870 -0.227 0.000 1.005 133 L CA -0.361 54.339 54.840 -0.233 0.000 0.828 133 L CB 1.476 43.386 42.059 -0.249 0.000 1.227 133 L HN -0.118 nan 8.230 nan 0.000 0.415 134 L N 5.324 126.406 121.223 -0.234 0.000 2.329 134 L HA 0.689 5.027 4.340 -0.002 0.000 0.279 134 L C -0.272 176.442 176.870 -0.259 0.000 1.014 134 L CA -0.737 53.964 54.840 -0.231 0.000 0.814 134 L CB 1.988 43.914 42.059 -0.221 0.000 1.257 134 L HN 0.526 nan 8.230 nan 0.000 0.424 135 I N -0.188 120.231 120.570 -0.251 0.000 2.785 135 I HA 0.654 4.823 4.170 -0.002 0.000 0.302 135 I C -1.011 175.015 176.117 -0.152 0.000 1.069 135 I CA -0.672 60.472 61.300 -0.259 0.000 1.045 135 I CB 2.177 39.955 38.000 -0.371 0.000 1.236 135 I HN 0.611 nan 8.210 nan 0.000 0.429 136 N N 1.078 119.715 118.700 -0.104 0.000 2.890 136 N HA 0.382 5.120 4.740 -0.002 0.000 0.317 136 N C 0.552 176.038 175.510 -0.040 0.000 1.355 136 N CA -0.123 52.903 53.050 -0.040 0.000 0.803 136 N CB 0.707 39.190 38.487 -0.006 0.000 1.465 136 N HN 0.730 nan 8.380 nan 0.000 0.591 137 T N -3.886 110.652 114.554 -0.026 0.000 3.055 137 T HA 0.045 4.394 4.350 -0.002 0.000 0.265 137 T C 0.759 175.451 174.700 -0.013 0.000 1.111 137 T CA 0.961 63.046 62.100 -0.025 0.000 1.118 137 T CB -0.273 68.575 68.868 -0.034 0.000 0.909 137 T HN 0.504 nan 8.240 nan 0.000 0.501 138 E N 0.938 121.134 120.200 -0.006 0.000 2.502 138 E HA 0.360 4.708 4.350 -0.002 0.000 0.194 138 E C 1.502 178.107 176.600 0.009 0.000 1.062 138 E CA 0.571 56.972 56.400 0.001 0.000 0.867 138 E CB -0.367 29.335 29.700 0.004 0.000 0.888 138 E HN 0.669 nan 8.360 nan 0.000 0.510 139 G N -0.518 108.294 108.800 0.020 0.000 2.141 139 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.231 139 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.231 139 G C 0.364 175.348 174.900 0.140 0.000 0.984 139 G CA 0.009 45.148 45.100 0.064 0.000 0.660 139 G HN 0.491 nan 8.290 nan 0.000 0.525 140 A N -0.430 122.428 122.820 0.062 0.000 2.302 140 A HA 0.848 5.167 4.320 -0.002 0.000 0.285 140 A C 0.048 177.584 177.584 -0.080 0.000 1.105 140 A CA 0.059 52.110 52.037 0.023 0.000 0.816 140 A CB 0.986 19.979 19.000 -0.012 0.000 1.067 140 A HN 1.352 nan 8.150 nan 0.000 0.489 141 I N 0.475 120.962 120.570 -0.139 0.000 2.569 141 I HA 0.449 4.618 4.170 -0.002 0.000 0.290 141 I C -0.984 175.025 176.117 -0.181 0.000 1.088 141 I CA -0.542 60.571 61.300 -0.311 0.000 1.047 141 I CB 1.738 39.340 38.000 -0.663 0.000 1.237 141 I HN 0.712 nan 8.210 nan 0.000 0.421 142 K N 7.270 127.562 120.400 -0.179 0.000 2.385 142 K HA 0.558 4.876 4.320 -0.002 0.000 0.248 142 K C -1.452 175.078 176.600 -0.118 0.000 0.955 142 K CA -0.911 55.314 56.287 -0.103 0.000 0.816 142 K CB 2.649 35.108 32.500 -0.067 0.000 1.250 142 K HN 0.460 nan 8.250 nan 0.000 0.434 143 L N 1.938 123.131 121.223 -0.050 0.000 2.331 143 L HA 0.452 4.791 4.340 -0.002 0.000 0.278 143 L C 0.054 176.959 176.870 0.058 0.000 1.106 143 L CA -0.169 54.637 54.840 -0.057 0.000 0.824 143 L CB 1.161 43.208 42.059 -0.020 0.000 1.142 143 L HN 0.764 nan 8.230 nan 0.000 0.443 144 A N 1.539 124.346 122.820 -0.022 0.000 2.485 144 A HA 0.614 4.933 4.320 -0.002 0.000 0.292 144 A C -0.242 177.378 177.584 0.059 0.000 1.147 144 A CA -0.426 51.593 52.037 -0.030 0.000 0.750 144 A CB 1.141 20.011 19.000 -0.216 0.000 1.331 144 A HN 0.690 nan 8.150 nan 0.000 0.419 145 D N -0.931 119.458 120.400 -0.019 0.000 2.723 145 D HA -0.140 4.498 4.640 -0.002 0.000 0.236 145 D C -0.436 175.850 176.300 -0.023 0.000 1.138 145 D CA 0.881 54.897 54.000 0.027 0.000 0.676 145 D CB -1.542 39.264 40.800 0.011 0.000 1.069 145 D HN 0.447 nan 8.370 nan 0.000 0.430 146 F N 0.211 120.006 119.950 -0.259 0.000 2.647 146 F HA 0.134 4.659 4.527 -0.002 0.000 0.363 146 F C 2.227 177.803 175.800 -0.374 0.000 1.130 146 F CA 1.043 58.659 58.000 -0.639 0.000 1.351 146 F CB 0.388 39.232 39.000 -0.260 0.000 1.026 146 F HN 0.114 nan 8.300 nan 0.000 0.607 165 T N 2.376 116.828 114.554 -0.170 0.000 2.919 165 T HA 0.567 4.916 4.350 -0.002 0.000 0.302 165 T C 0.543 175.190 174.700 -0.088 0.000 1.031 165 T CA 0.273 62.217 62.100 -0.260 0.000 1.127 165 T CB 2.282 70.938 68.868 -0.354 0.000 0.952 165 T HN 0.128 nan 8.240 nan 0.000 0.540 166 L N 0.788 121.997 121.223 -0.022 0.000 2.701 166 L HA 0.322 4.661 4.340 -0.002 0.000 0.238 166 L C 1.383 178.367 176.870 0.190 0.000 1.106 166 L CA 0.221 55.119 54.840 0.097 0.000 0.898 166 L CB -0.613 41.510 42.059 0.108 0.000 1.188 166 L HN 0.692 nan 8.230 nan 0.000 0.508 167 W N -0.369 120.830 121.300 -0.168 0.000 2.350 167 W HA -0.185 4.473 4.660 -0.002 0.000 0.289 167 W C 1.545 177.771 176.519 -0.488 0.000 1.215 167 W CA 0.796 57.900 57.345 -0.402 0.000 1.236 167 W CB -1.091 27.934 29.460 -0.724 0.000 1.130 167 W HN 0.211 nan 8.180 nan 0.000 0.541 168 Y N -0.941 119.577 120.300 0.363 0.000 2.607 168 Y HA 0.307 4.855 4.550 -0.002 0.000 0.266 168 Y C 1.066 177.181 175.900 0.358 0.000 1.178 168 Y CA -0.865 57.430 58.100 0.326 0.000 1.226 168 Y CB -0.551 38.017 38.460 0.181 0.000 1.144 168 Y HN -0.335 nan 8.280 nan 0.000 0.528 169 R N 1.672 122.359 120.500 0.313 0.000 2.298 169 R HA 0.530 4.869 4.340 -0.002 0.000 0.310 169 R C 0.254 176.508 176.300 -0.077 0.000 1.068 169 R CA -0.268 55.914 56.100 0.137 0.000 0.957 169 R CB 0.532 30.852 30.300 0.033 0.000 1.003 169 R HN 0.277 nan 8.270 nan 0.000 0.454 170 A N 5.896 128.526 122.820 -0.316 0.000 2.483 170 A HA 0.167 4.486 4.320 -0.002 0.000 0.238 170 A C -1.574 175.591 177.584 -0.698 0.000 1.070 170 A CA -1.141 50.320 52.037 -0.959 0.000 0.770 170 A CB 0.137 18.832 19.000 -0.510 0.000 1.008 170 A HN 0.640 nan 8.150 nan 0.000 0.497 171 P HA -0.132 nan 4.420 nan 0.000 0.225 171 P C 1.036 178.399 177.300 0.105 0.000 1.156 171 P CA 1.237 64.196 63.100 -0.235 0.000 0.787 171 P CB 0.095 31.797 31.700 0.004 0.000 0.802 172 E N 0.738 121.046 120.200 0.181 0.000 2.153 172 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 172 E C 2.012 178.692 176.600 0.134 0.000 0.988 172 E CA 0.953 57.555 56.400 0.336 0.000 0.811 172 E CB -1.210 28.738 29.700 0.414 0.000 0.746 172 E HN 0.292 nan 8.360 nan 0.000 0.466 173 I N 1.034 121.580 120.570 -0.041 0.000 2.202 173 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 173 I C 2.679 178.784 176.117 -0.021 0.000 1.091 173 I CA 0.903 62.150 61.300 -0.089 0.000 1.368 173 I CB -0.269 37.553 38.000 -0.297 0.000 1.058 173 I HN 0.028 nan 8.210 nan 0.000 0.410 174 L N 0.228 121.423 121.223 -0.047 0.000 2.191 174 L HA -0.175 4.163 4.340 -0.002 0.000 0.212 174 L C 2.073 178.959 176.870 0.027 0.000 1.103 174 L CA 1.046 55.864 54.840 -0.037 0.000 0.769 174 L CB -0.298 41.705 42.059 -0.094 0.000 0.908 174 L HN 0.303 nan 8.230 nan 0.000 0.438 175 L N -0.530 120.744 121.223 0.085 0.000 2.611 175 L HA 0.185 4.524 4.340 -0.002 0.000 0.229 175 L C 1.326 178.258 176.870 0.103 0.000 1.137 175 L CA 0.382 55.303 54.840 0.136 0.000 0.901 175 L CB -0.166 41.989 42.059 0.159 0.000 1.098 175 L HN 0.446 nan 8.230 nan 0.000 0.456 176 G N -0.414 108.436 108.800 0.082 0.000 2.136 176 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.242 176 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.242 176 G C 0.391 175.339 174.900 0.079 0.000 0.989 176 G CA 0.075 45.217 45.100 0.070 0.000 0.682 176 G HN 0.356 nan 8.290 nan 0.000 0.522 177 C N 1.778 121.152 119.300 0.123 0.000 2.596 177 C HA 0.438 4.897 4.460 -0.002 0.000 0.414 177 C C 2.107 177.175 174.990 0.130 0.000 1.396 177 C CA 0.646 59.753 59.018 0.148 0.000 1.698 177 C CB 0.194 28.078 27.740 0.239 0.000 2.572 177 C HN 0.589 nan 8.230 nan 0.000 0.604 178 K N 4.239 124.587 120.400 -0.087 0.000 2.242 178 K HA -0.005 4.314 4.320 -0.002 0.000 0.200 178 K C 0.012 176.178 176.600 -0.723 0.000 1.050 178 K CA 1.235 57.285 56.287 -0.396 0.000 0.981 178 K CB -0.183 31.944 32.500 -0.621 0.000 0.795 178 K HN 0.774 nan 8.250 nan 0.000 0.477 179 Y N 2.595 122.837 120.300 -0.097 0.000 2.845 179 Y HA 0.218 4.766 4.550 -0.002 0.000 0.385 179 Y C -0.077 175.762 175.900 -0.101 0.000 1.133 179 Y CA -1.861 56.142 58.100 -0.162 0.000 1.660 179 Y CB -0.721 37.701 38.460 -0.063 0.000 1.683 179 Y HN 0.036 nan 8.280 nan 0.000 0.503 180 Y N -1.406 118.960 120.300 0.110 0.000 2.334 180 Y HA 0.718 5.266 4.550 -0.002 0.000 0.325 180 Y C 0.649 176.601 175.900 0.087 0.000 1.308 180 Y CA -1.131 57.030 58.100 0.102 0.000 1.389 180 Y CB 0.639 39.144 38.460 0.075 0.000 1.328 180 Y HN 0.153 nan 8.280 nan 0.000 0.532 181 S N -1.170 114.729 115.700 0.330 0.000 2.801 181 S HA 0.280 4.749 4.470 -0.002 0.000 0.312 181 S C 0.894 175.561 174.600 0.111 0.000 1.112 181 S CA -0.192 58.105 58.200 0.161 0.000 0.943 181 S CB 0.732 63.992 63.200 0.100 0.000 1.269 181 S HN 0.891 nan 8.310 nan 0.000 0.558 182 T N -1.568 112.942 114.554 -0.073 0.000 2.929 182 T HA 0.021 4.370 4.350 -0.002 0.000 0.271 182 T C 1.913 176.537 174.700 -0.126 0.000 1.085 182 T CA 1.036 62.915 62.100 -0.369 0.000 1.125 182 T CB -1.049 67.305 68.868 -0.858 0.000 0.874 182 T HN 0.945 nan 8.240 nan 0.000 0.494 183 A N 1.846 124.670 122.820 0.006 0.000 2.131 183 A HA 0.046 4.364 4.320 -0.002 0.000 0.220 183 A C 2.632 180.303 177.584 0.146 0.000 1.158 183 A CA 1.552 53.646 52.037 0.095 0.000 0.665 183 A CB -1.094 17.958 19.000 0.087 0.000 0.795 183 A HN 0.778 nan 8.150 nan 0.000 0.460 184 V N -2.383 117.603 119.914 0.120 0.000 2.515 184 V HA -0.168 3.951 4.120 -0.002 0.000 0.250 184 V C 1.647 177.859 176.094 0.197 0.000 1.058 184 V CA 2.247 64.612 62.300 0.107 0.000 1.064 184 V CB -0.713 31.077 31.823 -0.054 0.000 0.675 184 V HN 0.376 nan 8.190 nan 0.000 0.461 185 D N 0.623 121.151 120.400 0.212 0.000 2.183 185 D HA -0.022 4.616 4.640 -0.002 0.000 0.203 185 D C 2.194 178.614 176.300 0.200 0.000 0.969 185 D CA 1.204 55.336 54.000 0.219 0.000 0.842 185 D CB -0.067 40.925 40.800 0.322 0.000 0.957 185 D HN 0.404 nan 8.370 nan 0.000 0.484 186 I N 0.478 121.189 120.570 0.234 0.000 2.226 186 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 186 I C 2.341 178.571 176.117 0.187 0.000 1.100 186 I CA 0.740 62.150 61.300 0.183 0.000 1.374 186 I CB -1.034 37.073 38.000 0.178 0.000 1.057 186 I HN 0.274 nan 8.210 nan 0.000 0.413 187 W N 2.136 123.479 121.300 0.072 0.000 2.355 187 W HA -0.207 4.452 4.660 -0.002 0.000 0.309 187 W C 2.521 179.113 176.519 0.122 0.000 1.206 187 W CA 1.824 59.218 57.345 0.082 0.000 1.284 187 W CB -0.382 29.115 29.460 0.062 0.000 1.145 187 W HN 0.100 nan 8.180 nan 0.000 0.502 188 S N 1.292 117.221 115.700 0.383 0.000 2.382 188 S HA -0.227 4.242 4.470 -0.002 0.000 0.228 188 S C 1.700 176.382 174.600 0.137 0.000 1.027 188 S CA 1.508 59.896 58.200 0.313 0.000 0.991 188 S CB -0.833 62.506 63.200 0.232 0.000 0.823 188 S HN 0.236 nan 8.310 nan 0.000 0.469 189 L N 2.142 123.404 121.223 0.064 0.000 2.156 189 L HA 0.142 4.481 4.340 -0.002 0.000 0.208 189 L C 2.209 179.113 176.870 0.057 0.000 1.095 189 L CA 1.645 56.496 54.840 0.018 0.000 0.770 189 L CB -1.310 40.744 42.059 -0.009 0.000 0.914 189 L HN 0.296 nan 8.230 nan 0.000 0.439 190 G N -1.396 107.416 108.800 0.020 0.000 2.422 190 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 190 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 190 G C 1.569 176.437 174.900 -0.054 0.000 1.146 190 G CA 0.951 46.065 45.100 0.023 0.000 0.769 190 G HN 0.514 nan 8.290 nan 0.000 0.547 191 C N 0.385 119.620 119.300 -0.107 0.000 2.440 191 C HA 0.104 4.562 4.460 -0.002 0.000 0.278 191 C C 2.806 177.861 174.990 0.108 0.000 1.295 191 C CA 0.267 59.246 59.018 -0.065 0.000 1.738 191 C CB -0.855 26.957 27.740 0.120 0.000 1.987 191 C HN 0.463 nan 8.230 nan 0.000 0.492 192 I N -0.039 120.635 120.570 0.173 0.000 2.286 192 I HA -0.149 4.019 4.170 -0.002 0.000 0.245 192 I C 2.481 178.700 176.117 0.170 0.000 1.104 192 I CA 1.323 62.707 61.300 0.140 0.000 1.397 192 I CB -0.652 37.336 38.000 -0.021 0.000 1.072 192 I HN 0.232 nan 8.210 nan 0.000 0.417 193 F N 2.603 122.543 119.950 -0.017 0.000 2.025 193 F HA -0.309 4.216 4.527 -0.002 0.000 0.297 193 F C 2.556 178.320 175.800 -0.059 0.000 1.132 193 F CA 1.521 59.510 58.000 -0.017 0.000 1.191 193 F CB -0.981 37.994 39.000 -0.042 0.000 0.963 193 F HN 0.038 nan 8.300 nan 0.000 0.481 194 A N -0.068 122.618 122.820 -0.223 0.000 1.892 194 A HA -0.303 4.016 4.320 -0.002 0.000 0.218 194 A C 2.296 179.738 177.584 -0.237 0.000 1.188 194 A CA 2.009 53.804 52.037 -0.403 0.000 0.631 194 A CB -1.278 17.446 19.000 -0.460 0.000 0.822 194 A HN 0.619 nan 8.150 nan 0.000 0.447 195 E N -0.854 119.277 120.200 -0.116 0.000 2.118 195 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 195 E C 2.058 178.657 176.600 -0.003 0.000 0.992 195 E CA 1.511 57.886 56.400 -0.041 0.000 0.804 195 E CB -0.188 29.560 29.700 0.081 0.000 0.741 195 E HN 0.691 nan 8.360 nan 0.000 0.458 196 M N -0.273 119.358 119.600 0.052 0.000 2.175 196 M HA -0.140 4.338 4.480 -0.002 0.000 0.264 196 M C 2.261 178.582 176.300 0.034 0.000 1.063 196 M CA 0.866 56.221 55.300 0.091 0.000 1.119 196 M CB 0.120 32.839 32.600 0.198 0.000 1.377 196 M HN 0.081 nan 8.290 nan 0.000 0.415 197 V N 0.019 119.917 119.914 -0.026 0.000 2.307 197 V HA -0.202 3.916 4.120 -0.002 0.000 0.245 197 V C 2.468 178.504 176.094 -0.096 0.000 1.045 197 V CA 2.293 64.547 62.300 -0.077 0.000 1.024 197 V CB -0.999 30.701 31.823 -0.205 0.000 0.651 197 V HN 0.620 nan 8.190 nan 0.000 0.449 198 T N -3.184 111.293 114.554 -0.128 0.000 3.044 198 T HA 0.085 4.433 4.350 -0.002 0.000 0.250 198 T C 1.043 175.685 174.700 -0.097 0.000 1.081 198 T CA 0.104 62.126 62.100 -0.130 0.000 1.040 198 T CB -0.087 68.671 68.868 -0.183 0.000 0.962 198 T HN 0.474 nan 8.240 nan 0.000 0.506 199 R N 0.058 120.515 120.500 -0.071 0.000 3.770 199 R HA -0.128 4.211 4.340 -0.002 0.000 0.305 199 R C -0.347 175.920 176.300 -0.055 0.000 1.184 199 R CA 0.597 56.668 56.100 -0.048 0.000 0.823 199 R CB -1.907 28.366 30.300 -0.045 0.000 1.285 199 R HN 0.489 nan 8.270 nan 0.000 0.499 200 R N -0.429 120.019 120.500 -0.086 0.000 2.651 200 R HA 0.552 4.890 4.340 -0.002 0.000 0.278 200 R C -0.751 175.460 176.300 -0.149 0.000 1.010 200 R CA -0.240 55.794 56.100 -0.109 0.000 0.896 200 R CB 1.731 31.944 30.300 -0.144 0.000 1.211 200 R HN 0.195 nan 8.270 nan 0.000 0.456 201 A N 3.046 125.769 122.820 -0.161 0.000 2.561 201 A HA -0.031 4.287 4.320 -0.002 0.000 0.251 201 A C 1.213 178.557 177.584 -0.399 0.000 1.062 201 A CA -0.070 51.824 52.037 -0.238 0.000 0.761 201 A CB 0.065 18.825 19.000 -0.400 0.000 0.986 201 A HN 0.767 nan 8.150 nan 0.000 0.510 202 L N 2.998 123.958 121.223 -0.440 0.000 1.997 202 L HA -0.092 4.247 4.340 -0.002 0.000 0.216 202 L C 0.361 176.764 176.870 -0.779 0.000 1.074 202 L CA 2.147 56.542 54.840 -0.742 0.000 0.763 202 L CB -0.430 41.033 42.059 -0.993 0.000 0.890 202 L HN 0.648 nan 8.230 nan 0.000 0.434 203 F N 0.251 119.981 119.950 -0.367 0.000 2.660 203 F HA 0.377 4.903 4.527 -0.002 0.000 0.352 203 F C -2.162 173.278 175.800 -0.601 0.000 1.257 203 F CA -2.605 55.179 58.000 -0.359 0.000 1.200 203 F CB 0.260 39.154 39.000 -0.178 0.000 1.473 203 F HN 0.004 nan 8.300 nan 0.000 0.561 204 P HA 0.153 nan 4.420 nan 0.000 0.238 204 P C 0.637 177.571 177.300 -0.610 0.000 1.794 204 P CA 0.227 62.438 63.100 -1.481 0.000 1.088 204 P CB 0.430 31.200 31.700 -1.550 0.000 1.923 205 G N 2.606 111.272 108.800 -0.222 0.000 2.491 205 G HA2 0.137 4.096 3.960 -0.002 0.000 0.242 205 G HA3 0.137 4.096 3.960 -0.002 0.000 0.242 205 G C 0.498 175.509 174.900 0.185 0.000 1.266 205 G CA -0.347 44.756 45.100 0.006 0.000 0.844 205 G HN 0.371 nan 8.290 nan 0.000 0.571 206 D N -1.370 119.085 120.400 0.091 0.000 2.469 206 D HA 0.124 4.763 4.640 -0.002 0.000 0.215 206 D C 0.753 177.078 176.300 0.041 0.000 1.154 206 D CA 0.223 54.291 54.000 0.113 0.000 0.832 206 D CB 0.209 41.068 40.800 0.098 0.000 1.008 206 D HN 0.424 nan 8.370 nan 0.000 0.506 207 S N -1.655 114.046 115.700 0.002 0.000 2.671 207 S HA 0.360 4.829 4.470 -0.002 0.000 0.277 207 S C 0.614 175.172 174.600 -0.070 0.000 1.165 207 S CA -0.806 57.373 58.200 -0.035 0.000 0.822 207 S CB 2.079 65.244 63.200 -0.059 0.000 1.150 207 S HN -0.136 nan 8.310 nan 0.000 0.479 208 E N -0.378 119.768 120.200 -0.089 0.000 2.077 208 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 208 E C 1.558 178.020 176.600 -0.230 0.000 0.989 208 E CA 1.151 57.477 56.400 -0.124 0.000 0.800 208 E CB -0.183 29.459 29.700 -0.097 0.000 0.746 208 E HN 0.563 nan 8.360 nan 0.000 0.452 209 I N 1.345 121.744 120.570 -0.284 0.000 2.286 209 I HA -0.213 3.955 4.170 -0.002 0.000 0.245 209 I C 1.866 177.646 176.117 -0.561 0.000 1.104 209 I CA 1.478 62.459 61.300 -0.532 0.000 1.397 209 I CB -0.115 37.578 38.000 -0.512 0.000 1.072 209 I HN 0.008 nan 8.210 nan 0.000 0.417 210 D N -0.779 119.446 120.400 -0.292 0.000 2.144 210 D HA -0.274 4.365 4.640 -0.002 0.000 0.199 210 D C 2.136 178.326 176.300 -0.184 0.000 0.984 210 D CA 1.196 55.091 54.000 -0.175 0.000 0.834 210 D CB -0.007 40.740 40.800 -0.088 0.000 0.955 210 D HN 0.346 nan 8.370 nan 0.000 0.465 211 Q N -0.210 119.476 119.800 -0.189 0.000 2.016 211 Q HA -0.090 4.248 4.340 -0.002 0.000 0.200 211 Q C 2.045 177.863 176.000 -0.304 0.000 0.978 211 Q CA 1.163 56.861 55.803 -0.175 0.000 0.833 211 Q CB -0.718 27.960 28.738 -0.099 0.000 0.895 211 Q HN 0.371 nan 8.270 nan 0.000 0.427 212 L N -0.343 120.636 121.223 -0.407 0.000 2.013 212 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 212 L C 2.008 178.373 176.870 -0.843 0.000 1.073 212 L CA 1.783 56.223 54.840 -0.666 0.000 0.753 212 L CB -0.697 40.917 42.059 -0.741 0.000 0.890 212 L HN 0.301 nan 8.230 nan 0.000 0.432 213 F N -0.295 119.214 119.950 -0.736 0.000 2.325 213 F HA -0.063 4.463 4.527 -0.003 0.000 0.299 213 F C 2.605 178.076 175.800 -0.549 0.000 1.090 213 F CA 0.851 58.496 58.000 -0.592 0.000 1.392 213 F CB -0.919 37.929 39.000 -0.253 0.000 1.053 213 F HN 0.132 nan 8.300 nan 0.000 0.521 214 R N 0.023 120.382 120.500 -0.236 0.000 2.092 214 R HA -0.088 4.251 4.340 -0.002 0.000 0.231 214 R C 2.247 178.416 176.300 -0.218 0.000 1.119 214 R CA 1.159 57.137 56.100 -0.204 0.000 0.970 214 R CB -0.360 29.875 30.300 -0.109 0.000 0.864 214 R HN 0.251 nan 8.270 nan 0.000 0.440 215 I N 0.077 120.385 120.570 -0.437 0.000 2.179 215 I HA -0.269 3.899 4.170 -0.002 0.000 0.242 215 I C 1.772 177.937 176.117 0.080 0.000 1.088 215 I CA 1.115 62.047 61.300 -0.613 0.000 1.357 215 I CB -0.309 37.418 38.000 -0.456 0.000 1.051 215 I HN 0.038 nan 8.210 nan 0.000 0.409 216 F N 1.527 121.456 119.950 -0.035 0.000 2.126 216 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 216 F C 2.678 178.459 175.800 -0.032 0.000 1.096 216 F CA 1.333 59.389 58.000 0.093 0.000 1.255 216 F CB -1.230 37.868 39.000 0.163 0.000 0.997 216 F HN 0.055 nan 8.300 nan 0.000 0.479 217 R N -0.974 119.405 120.500 -0.203 0.000 2.148 217 R HA -0.071 4.268 4.340 -0.002 0.000 0.227 217 R C 1.966 178.217 176.300 -0.082 0.000 1.103 217 R CA 1.598 57.442 56.100 -0.427 0.000 0.983 217 R CB -0.605 29.235 30.300 -0.767 0.000 0.874 217 R HN 0.211 nan 8.270 nan 0.000 0.451 218 T N 0.270 114.859 114.554 0.058 0.000 3.010 218 T HA 0.063 4.412 4.350 -0.002 0.000 0.252 218 T C 1.154 175.965 174.700 0.186 0.000 1.047 218 T CA 0.598 62.772 62.100 0.123 0.000 1.140 218 T CB 0.217 69.231 68.868 0.243 0.000 0.885 218 T HN -0.026 nan 8.240 nan 0.000 0.464 219 L N 0.120 121.508 121.223 0.274 0.000 2.731 219 L HA 0.484 4.823 4.340 -0.002 0.000 0.240 219 L C 1.068 178.187 176.870 0.415 0.000 1.120 219 L CA 0.433 55.472 54.840 0.332 0.000 0.913 219 L CB -0.328 41.890 42.059 0.266 0.000 1.213 219 L HN 0.401 nan 8.230 nan 0.000 0.515 220 G N -0.411 108.610 108.800 0.369 0.000 2.788 220 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.686 220 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.686 220 G C -0.181 174.839 174.900 0.199 0.000 1.147 220 G CA -0.564 44.716 45.100 0.300 0.000 0.755 220 G HN -0.052 nan 8.290 nan 0.000 0.634 221 T N 4.770 119.338 114.554 0.024 0.000 2.902 221 T HA 0.440 4.788 4.350 -0.002 0.000 0.301 221 T C -1.290 173.158 174.700 -0.420 0.000 1.012 221 T CA 0.448 62.277 62.100 -0.451 0.000 1.151 221 T CB 1.023 69.713 68.868 -0.297 0.000 0.946 221 T HN 0.635 nan 8.240 nan 0.000 0.542 222 P HA 0.448 nan 4.420 nan 0.000 0.279 222 P C -1.032 176.143 177.300 -0.209 0.000 1.252 222 P CA -0.535 62.255 63.100 -0.516 0.000 0.811 222 P CB 0.993 32.222 31.700 -0.784 0.000 1.035 223 D N -1.327 119.013 120.400 -0.100 0.000 2.744 223 D HA 0.163 4.802 4.640 -0.002 0.000 0.304 223 D C 0.788 177.057 176.300 -0.053 0.000 1.179 223 D CA -0.568 53.383 54.000 -0.081 0.000 1.024 223 D CB 0.020 40.794 40.800 -0.043 0.000 1.453 223 D HN 0.092 nan 8.370 nan 0.000 0.529 224 E N -0.356 119.798 120.200 -0.077 0.000 2.204 224 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 224 E C 2.024 178.630 176.600 0.010 0.000 0.990 224 E CA 0.695 57.064 56.400 -0.051 0.000 0.821 224 E CB -0.213 29.442 29.700 -0.075 0.000 0.750 224 E HN 0.372 nan 8.360 nan 0.000 0.477 225 V N 1.423 121.347 119.914 0.016 0.000 2.223 225 V HA -0.235 3.883 4.120 -0.002 0.000 0.244 225 V C 2.686 178.820 176.094 0.066 0.000 1.045 225 V CA 2.084 64.405 62.300 0.034 0.000 1.000 225 V CB -1.022 30.818 31.823 0.028 0.000 0.635 225 V HN 0.260 nan 8.190 nan 0.000 0.445 226 V N -4.515 115.456 119.914 0.094 0.000 2.871 226 V HA -0.010 4.109 4.120 -0.002 0.000 0.256 226 V C 0.777 177.003 176.094 0.221 0.000 1.082 226 V CA 0.808 63.190 62.300 0.135 0.000 1.105 226 V CB -0.158 31.771 31.823 0.176 0.000 0.713 226 V HN 0.629 nan 8.190 nan 0.000 0.473 227 W N 2.023 123.317 121.300 -0.009 0.000 2.258 227 W HA 0.568 5.226 4.660 -0.002 0.000 0.287 227 W C -3.340 173.155 176.519 -0.040 0.000 1.024 227 W CA -3.296 54.047 57.345 -0.003 0.000 1.377 227 W CB 0.830 30.284 29.460 -0.010 0.000 1.351 227 W HN 0.103 nan 8.180 nan 0.000 0.334 228 P HA 0.215 nan 4.420 nan 0.000 0.260 228 P C 0.872 178.191 177.300 0.031 0.000 1.185 228 P CA 2.351 65.505 63.100 0.089 0.000 0.763 228 P CB 0.514 32.275 31.700 0.101 0.000 0.776 229 G N 1.953 110.674 108.800 -0.132 0.000 2.179 229 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.220 229 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.220 229 G C 0.853 175.488 174.900 -0.443 0.000 0.990 229 G CA 0.067 45.047 45.100 -0.200 0.000 0.646 229 G HN 0.494 nan 8.290 nan 0.000 0.517 230 V N 1.677 121.183 119.914 -0.680 0.000 2.379 230 V HA -0.034 4.085 4.120 -0.002 0.000 0.245 230 V C 3.059 178.610 176.094 -0.904 0.000 1.044 230 V CA 3.704 65.404 62.300 -1.001 0.000 1.036 230 V CB -0.423 30.733 31.823 -1.111 0.000 0.664 230 V HN 1.063 nan 8.190 nan 0.000 0.453 231 T N -2.622 111.340 114.554 -0.987 0.000 3.025 231 T HA -0.096 4.253 4.350 -0.002 0.000 0.270 231 T C 1.524 175.881 174.700 -0.572 0.000 1.126 231 T CA 1.659 62.985 62.100 -1.290 0.000 1.105 231 T CB -0.359 68.024 68.868 -0.808 0.000 0.884 231 T HN 0.491 nan 8.240 nan 0.000 0.522 232 S N 0.642 116.117 115.700 -0.375 0.000 2.524 232 S HA 0.396 4.865 4.470 -0.002 0.000 0.215 232 S C 0.774 175.303 174.600 -0.118 0.000 0.986 232 S CA -0.378 57.713 58.200 -0.181 0.000 0.911 232 S CB -0.206 62.910 63.200 -0.140 0.000 0.805 232 S HN 0.516 nan 8.310 nan 0.000 0.501 233 M N 1.971 121.476 119.600 -0.157 0.000 2.252 233 M HA 0.094 4.573 4.480 -0.002 0.000 0.321 233 M C -1.637 174.677 176.300 0.024 0.000 1.070 233 M CA -1.169 54.093 55.300 -0.063 0.000 1.143 233 M CB -0.431 32.106 32.600 -0.105 0.000 1.498 233 M HN -0.140 nan 8.290 nan 0.000 0.445 234 P HA -0.142 nan 4.420 nan 0.000 0.215 234 P C 0.312 177.643 177.300 0.051 0.000 1.153 234 P CA 1.444 64.567 63.100 0.037 0.000 0.853 234 P CB 0.162 31.883 31.700 0.034 0.000 0.788 235 D N -3.198 117.253 120.400 0.086 0.000 2.363 235 D HA 0.024 4.663 4.640 -0.002 0.000 0.214 235 D C 0.296 176.673 176.300 0.129 0.000 1.093 235 D CA -0.263 53.792 54.000 0.092 0.000 0.837 235 D CB -0.395 40.467 40.800 0.103 0.000 0.948 235 D HN 0.209 nan 8.370 nan 0.000 0.507 236 Y N 2.392 122.696 120.300 0.007 0.000 2.497 236 Y HA 0.105 4.654 4.550 -0.002 0.000 0.334 236 Y C 0.029 175.647 175.900 -0.470 0.000 1.199 236 Y CA 0.086 58.127 58.100 -0.098 0.000 1.425 236 Y CB 0.498 38.916 38.460 -0.070 0.000 1.291 236 Y HN -0.353 nan 8.280 nan 0.000 0.562 237 K N 6.931 126.139 120.400 -1.987 0.000 2.427 237 K HA 0.265 4.584 4.320 -0.002 0.000 0.252 237 K C -2.442 173.374 176.600 -1.307 0.000 0.931 237 K CA -1.927 53.591 56.287 -1.282 0.000 0.793 237 K CB 1.663 33.543 32.500 -1.033 0.000 1.211 237 K HN 0.343 nan 8.250 nan 0.000 0.426 238 P HA -0.170 nan 4.420 nan 0.000 0.218 238 P C 1.082 178.253 177.300 -0.215 0.000 1.148 238 P CA 1.295 64.276 63.100 -0.198 0.000 0.822 238 P CB 0.248 31.911 31.700 -0.063 0.000 0.784 239 S N -2.484 113.068 115.700 -0.247 0.000 2.555 239 S HA -0.034 4.434 4.470 -0.002 0.000 0.230 239 S C 0.674 175.255 174.600 -0.032 0.000 0.978 239 S CA -0.126 57.998 58.200 -0.127 0.000 0.934 239 S CB -1.223 61.925 63.200 -0.087 0.000 0.766 239 S HN -0.147 nan 8.310 nan 0.000 0.533 240 F N 3.626 123.503 119.950 -0.122 0.000 2.635 240 F HA 0.274 4.800 4.527 -0.002 0.000 0.379 240 F C -1.886 173.750 175.800 -0.275 0.000 1.094 240 F CA -2.317 55.651 58.000 -0.054 0.000 1.300 240 F CB -0.644 38.354 39.000 -0.003 0.000 1.035 240 F HN 0.089 nan 8.300 nan 0.000 0.581 241 P HA 0.102 nan 4.420 nan 0.000 0.272 241 P C -0.920 175.977 177.300 -0.672 0.000 1.240 241 P CA -0.304 62.336 63.100 -0.768 0.000 0.791 241 P CB 0.565 31.302 31.700 -1.605 0.000 0.978 242 K N 1.134 121.168 120.400 -0.610 0.000 2.459 242 K HA 0.233 4.552 4.320 -0.002 0.000 0.218 242 K C -0.854 175.590 176.600 -0.260 0.000 1.067 242 K CA -0.125 55.976 56.287 -0.311 0.000 1.045 242 K CB -0.048 32.338 32.500 -0.191 0.000 1.623 242 K HN 0.412 nan 8.250 nan 0.000 0.509 243 W N 1.397 122.663 121.300 -0.056 0.000 2.237 243 W HA 0.455 5.114 4.660 -0.002 0.000 0.335 243 W C 0.625 177.150 176.519 0.010 0.000 1.230 243 W CA -1.199 56.137 57.345 -0.014 0.000 1.253 243 W CB 0.875 30.343 29.460 0.012 0.000 1.129 243 W HN 0.337 nan 8.180 nan 0.000 0.590 244 A N 2.882 125.862 122.820 0.268 0.000 2.322 244 A HA 0.407 4.726 4.320 -0.002 0.000 0.269 244 A C 0.231 177.932 177.584 0.194 0.000 1.094 244 A CA -0.579 51.566 52.037 0.180 0.000 0.807 244 A CB 0.387 19.464 19.000 0.129 0.000 1.047 244 A HN 0.687 nan 8.150 nan 0.000 0.487 245 R N 0.712 121.315 120.500 0.173 0.000 2.543 245 R HA 0.173 4.511 4.340 -0.002 0.000 0.277 245 R C -0.396 175.990 176.300 0.143 0.000 1.074 245 R CA -0.273 55.936 56.100 0.183 0.000 1.076 245 R CB 0.342 30.759 30.300 0.196 0.000 0.993 245 R HN 0.759 nan 8.270 nan 0.000 0.459 246 Q N 1.574 121.453 119.800 0.130 0.000 2.256 246 Q HA 0.101 4.440 4.340 -0.002 0.000 0.232 246 Q C -0.609 175.469 176.000 0.130 0.000 0.965 246 Q CA -0.171 55.687 55.803 0.092 0.000 0.908 246 Q CB 0.907 29.667 28.738 0.036 0.000 1.209 246 Q HN 0.613 nan 8.270 nan 0.000 0.489 247 D N 0.109 120.572 120.400 0.104 0.000 2.255 247 D HA 0.058 4.697 4.640 -0.002 0.000 0.249 247 D C 0.320 176.718 176.300 0.164 0.000 1.078 247 D CA -0.349 53.739 54.000 0.147 0.000 0.896 247 D CB 0.616 41.468 40.800 0.086 0.000 1.194 247 D HN 0.247 nan 8.370 nan 0.000 0.429 248 F N 1.624 121.547 119.950 -0.045 0.000 2.250 248 F HA -0.193 4.333 4.527 -0.002 0.000 0.301 248 F C 2.709 178.449 175.800 -0.099 0.000 1.077 248 F CA 1.212 59.160 58.000 -0.086 0.000 1.348 248 F CB -0.552 38.388 39.000 -0.099 0.000 1.040 248 F HN 0.427 nan 8.300 nan 0.000 0.509 249 S N -0.556 115.200 115.700 0.093 0.000 2.399 249 S HA -0.234 4.235 4.470 -0.002 0.000 0.231 249 S C 2.062 176.640 174.600 -0.037 0.000 1.022 249 S CA 1.207 59.417 58.200 0.016 0.000 0.983 249 S CB -0.535 62.677 63.200 0.020 0.000 0.803 249 S HN 0.483 nan 8.310 nan 0.000 0.480 250 K N 0.758 121.134 120.400 -0.042 0.000 2.305 250 K HA 0.112 4.431 4.320 -0.002 0.000 0.199 250 K C 1.712 178.229 176.600 -0.139 0.000 1.047 250 K CA 0.752 56.995 56.287 -0.073 0.000 0.976 250 K CB -0.017 32.454 32.500 -0.048 0.000 0.765 250 K HN 0.357 nan 8.250 nan 0.000 0.474 251 V N 0.934 120.724 119.914 -0.206 0.000 2.379 251 V HA -0.104 4.015 4.120 -0.002 0.000 0.243 251 V C 1.464 177.347 176.094 -0.351 0.000 1.035 251 V CA 1.352 63.451 62.300 -0.335 0.000 1.035 251 V CB 0.652 32.148 31.823 -0.545 0.000 0.673 251 V HN 0.325 nan 8.190 nan 0.000 0.457 252 V N -1.594 118.121 119.914 -0.331 0.000 2.666 252 V HA 0.466 4.585 4.120 -0.002 0.000 0.306 252 V C -2.585 173.384 176.094 -0.209 0.000 1.156 252 V CA -1.906 60.210 62.300 -0.306 0.000 1.274 252 V CB 0.266 31.843 31.823 -0.410 0.000 1.536 252 V HN 0.311 nan 8.190 nan 0.000 0.640 253 P HA 0.407 nan 4.420 nan 0.000 0.271 253 P C -2.694 174.539 177.300 -0.112 0.000 1.216 253 P CA -0.900 62.133 63.100 -0.111 0.000 0.771 253 P CB 1.091 32.740 31.700 -0.086 0.000 0.864 254 P HA 0.282 nan 4.420 nan 0.000 0.239 254 P C -0.684 176.580 177.300 -0.060 0.000 1.807 254 P CA -0.763 62.297 63.100 -0.066 0.000 1.132 254 P CB 0.293 31.967 31.700 -0.043 0.000 1.903 255 L N 2.514 123.676 121.223 -0.101 0.000 2.455 255 L HA 0.204 4.543 4.340 -0.002 0.000 0.272 255 L C 0.509 177.349 176.870 -0.050 0.000 1.174 255 L CA 0.242 55.023 54.840 -0.099 0.000 0.869 255 L CB -0.053 41.862 42.059 -0.241 0.000 1.130 255 L HN 0.193 nan 8.230 nan 0.000 0.474 256 D N 1.929 122.337 120.400 0.013 0.000 2.369 256 D HA -0.024 4.614 4.640 -0.002 0.000 0.241 256 D C 0.823 177.129 176.300 0.010 0.000 1.271 256 D CA -0.057 53.964 54.000 0.036 0.000 0.942 256 D CB 0.450 41.307 40.800 0.096 0.000 1.129 256 D HN 0.621 nan 8.370 nan 0.000 0.476 257 E N -0.469 119.747 120.200 0.027 0.000 2.110 257 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 257 E C 1.114 177.730 176.600 0.026 0.000 0.988 257 E CA 1.502 57.912 56.400 0.016 0.000 0.804 257 E CB -0.225 29.489 29.700 0.024 0.000 0.745 257 E HN 0.468 nan 8.360 nan 0.000 0.458 258 D N -0.630 119.822 120.400 0.087 0.000 2.084 258 D HA -0.109 4.530 4.640 -0.002 0.000 0.194 258 D C 1.888 178.107 176.300 -0.137 0.000 0.990 258 D CA 1.548 55.652 54.000 0.172 0.000 0.826 258 D CB -0.862 40.150 40.800 0.353 0.000 0.971 258 D HN 0.372 nan 8.370 nan 0.000 0.453 259 G N 0.960 109.504 108.800 -0.428 0.000 2.513 259 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.219 259 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.219 259 G C 1.731 176.359 174.900 -0.454 0.000 1.160 259 G CA 0.837 45.356 45.100 -0.967 0.000 0.767 259 G HN 0.252 nan 8.290 nan 0.000 0.571 260 R N 0.047 120.405 120.500 -0.237 0.000 2.092 260 R HA -0.001 4.337 4.340 -0.002 0.000 0.231 260 R C 2.941 179.163 176.300 -0.130 0.000 1.119 260 R CA 1.243 57.283 56.100 -0.099 0.000 0.970 260 R CB -0.461 29.834 30.300 -0.008 0.000 0.864 260 R HN 0.417 nan 8.270 nan 0.000 0.440 261 S N 1.096 116.727 115.700 -0.114 0.000 2.348 261 S HA -0.139 4.329 4.470 -0.002 0.000 0.221 261 S C 1.923 176.449 174.600 -0.124 0.000 1.033 261 S CA 1.199 59.359 58.200 -0.066 0.000 1.010 261 S CB -0.211 63.065 63.200 0.126 0.000 0.891 261 S HN 0.243 nan 8.310 nan 0.000 0.442 262 L N 1.522 122.551 121.223 -0.324 0.000 2.012 262 L HA 0.033 4.371 4.340 -0.002 0.000 0.210 262 L C 2.202 178.952 176.870 -0.201 0.000 1.073 262 L CA 1.932 56.467 54.840 -0.508 0.000 0.748 262 L CB -1.061 40.430 42.059 -0.947 0.000 0.891 262 L HN 0.481 nan 8.230 nan 0.000 0.431 263 L N -0.782 120.387 121.223 -0.091 0.000 2.083 263 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 263 L C 2.704 179.581 176.870 0.012 0.000 1.083 263 L CA 2.112 56.977 54.840 0.041 0.000 0.752 263 L CB -0.988 41.052 42.059 -0.032 0.000 0.899 263 L HN 0.540 nan 8.230 nan 0.000 0.433 264 S N -1.246 114.359 115.700 -0.157 0.000 2.399 264 S HA -0.227 4.241 4.470 -0.002 0.000 0.231 264 S C 1.895 176.170 174.600 -0.542 0.000 1.022 264 S CA 1.442 59.355 58.200 -0.479 0.000 0.983 264 S CB -0.300 62.385 63.200 -0.858 0.000 0.803 264 S HN 0.727 nan 8.310 nan 0.000 0.480 265 Q N -0.230 119.277 119.800 -0.489 0.000 2.311 265 Q HA 0.150 4.488 4.340 -0.002 0.000 0.203 265 Q C 2.099 177.862 176.000 -0.394 0.000 0.954 265 Q CA 1.010 56.405 55.803 -0.680 0.000 0.885 265 Q CB -0.153 28.453 28.738 -0.221 0.000 0.963 265 Q HN 0.627 nan 8.270 nan 0.000 0.471 266 M N -0.340 119.139 119.600 -0.201 0.000 2.492 266 M HA -0.045 4.433 4.480 -0.002 0.000 0.262 266 M C 0.528 176.787 176.300 -0.068 0.000 1.090 266 M CA 0.702 55.960 55.300 -0.069 0.000 1.110 266 M CB 0.382 32.964 32.600 -0.030 0.000 1.407 266 M HN 0.095 nan 8.290 nan 0.000 0.470 267 L N -1.035 120.100 121.223 -0.148 0.000 2.910 267 L HA 0.232 4.571 4.340 -0.002 0.000 0.252 267 L C -0.010 176.934 176.870 0.124 0.000 1.195 267 L CA -0.017 54.731 54.840 -0.154 0.000 1.003 267 L CB -1.167 40.733 42.059 -0.264 0.000 1.328 267 L HN 0.166 nan 8.230 nan 0.000 0.540 268 H N -1.586 117.541 119.070 0.096 0.000 3.004 268 H HA -0.066 4.489 4.556 -0.002 0.000 0.316 268 H C 0.654 176.000 175.328 0.030 0.000 1.014 268 H CA -0.043 56.035 56.048 0.050 0.000 1.454 268 H CB 0.846 30.621 29.762 0.022 0.000 1.472 268 H HN 0.056 nan 8.280 nan 0.000 0.571 269 Y N 1.020 121.393 120.300 0.123 0.000 2.081 269 Y HA -0.256 4.293 4.550 -0.002 0.000 0.280 269 Y C 1.547 176.835 175.900 -1.020 0.000 1.163 269 Y CA 1.550 59.468 58.100 -0.304 0.000 1.135 269 Y CB -0.161 38.257 38.460 -0.070 0.000 0.970 269 Y HN 0.654 nan 8.280 nan 0.000 0.498 270 D N 0.354 120.391 120.400 -0.605 0.000 2.382 270 D HA 0.009 4.648 4.640 -0.002 0.000 0.259 270 D C -1.968 174.102 176.300 -0.384 0.000 1.224 270 D CA -1.683 51.835 54.000 -0.803 0.000 0.894 270 D CB 1.224 41.857 40.800 -0.277 0.000 1.127 270 D HN 0.054 nan 8.370 nan 0.000 0.487 271 P HA -0.028 nan 4.420 nan 0.000 0.223 271 P C 0.393 177.697 177.300 0.006 0.000 1.151 271 P CA 0.826 63.878 63.100 -0.079 0.000 0.787 271 P CB 0.287 31.991 31.700 0.007 0.000 0.788 272 N N -0.688 118.016 118.700 0.006 0.000 2.457 272 N HA -0.027 4.712 4.740 -0.002 0.000 0.180 272 N C 1.358 176.894 175.510 0.042 0.000 1.050 272 N CA 0.702 53.776 53.050 0.040 0.000 0.906 272 N CB -0.200 38.321 38.487 0.056 0.000 0.968 272 N HN 0.171 nan 8.380 nan 0.000 0.445 273 K N 0.178 120.594 120.400 0.027 0.000 2.323 273 K HA 0.098 4.417 4.320 -0.002 0.000 0.197 273 K C 0.484 177.198 176.600 0.190 0.000 1.043 273 K CA -0.135 56.185 56.287 0.056 0.000 0.997 273 K CB 0.418 32.879 32.500 -0.067 0.000 0.807 273 K HN 0.063 nan 8.250 nan 0.000 0.497 274 R N 2.299 122.897 120.500 0.164 0.000 2.522 274 R HA 0.081 4.419 4.340 -0.002 0.000 0.284 274 R C -0.053 176.334 176.300 0.145 0.000 1.032 274 R CA -0.037 56.177 56.100 0.190 0.000 1.049 274 R CB 0.219 30.608 30.300 0.148 0.000 0.956 274 R HN 0.096 nan 8.270 nan 0.000 0.422 275 I N 3.624 124.266 120.570 0.120 0.000 2.815 275 I HA -0.103 4.065 4.170 -0.002 0.000 0.291 275 I C 0.367 176.550 176.117 0.110 0.000 1.209 275 I CA 0.500 61.867 61.300 0.110 0.000 1.431 275 I CB 0.730 38.786 38.000 0.094 0.000 1.351 275 I HN 0.841 nan 8.210 nan 0.000 0.585 276 S N 5.794 121.560 115.700 0.109 0.000 2.614 276 S HA 0.312 4.781 4.470 -0.002 0.000 0.265 276 S C 1.044 175.710 174.600 0.110 0.000 1.303 276 S CA -0.223 58.047 58.200 0.117 0.000 1.000 276 S CB 1.597 64.857 63.200 0.101 0.000 0.935 276 S HN 0.788 nan 8.310 nan 0.000 0.551 277 A N 1.458 124.350 122.820 0.119 0.000 1.902 277 A HA -0.123 4.195 4.320 -0.002 0.000 0.217 277 A C 2.146 179.734 177.584 0.006 0.000 1.181 277 A CA 1.882 53.943 52.037 0.039 0.000 0.623 277 A CB -0.973 18.015 19.000 -0.020 0.000 0.818 277 A HN 0.978 nan 8.150 nan 0.000 0.443 278 K N -0.265 120.152 120.400 0.028 0.000 2.057 278 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 278 K C 2.046 178.677 176.600 0.053 0.000 1.049 278 K CA 1.398 57.696 56.287 0.019 0.000 0.931 278 K CB -0.355 32.164 32.500 0.033 0.000 0.714 278 K HN 0.333 nan 8.250 nan 0.000 0.440 279 A N 0.793 123.661 122.820 0.081 0.000 1.930 279 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 279 A C 2.307 179.993 177.584 0.169 0.000 1.175 279 A CA 1.528 53.633 52.037 0.113 0.000 0.627 279 A CB -0.711 18.356 19.000 0.111 0.000 0.815 279 A HN 0.486 nan 8.150 nan 0.000 0.443 280 A N -0.066 122.852 122.820 0.163 0.000 1.930 280 A HA -0.015 4.303 4.320 -0.002 0.000 0.217 280 A C 2.078 179.873 177.584 0.352 0.000 1.175 280 A CA 1.353 53.540 52.037 0.249 0.000 0.627 280 A CB -0.597 18.500 19.000 0.161 0.000 0.815 280 A HN 0.468 nan 8.150 nan 0.000 0.443 281 L N -0.901 120.391 121.223 0.117 0.000 2.187 281 L HA -0.195 4.144 4.340 -0.002 0.000 0.213 281 L C 2.702 179.751 176.870 0.298 0.000 1.100 281 L CA 1.001 55.851 54.840 0.017 0.000 0.765 281 L CB -0.354 41.603 42.059 -0.170 0.000 0.904 281 L HN 0.439 nan 8.230 nan 0.000 0.437 282 A N -2.278 120.705 122.820 0.271 0.000 2.251 282 A HA -0.050 4.269 4.320 -0.002 0.000 0.209 282 A C 0.938 178.704 177.584 0.304 0.000 1.187 282 A CA -0.107 52.081 52.037 0.252 0.000 0.823 282 A CB -0.611 18.480 19.000 0.152 0.000 0.846 282 A HN 0.311 nan 8.150 nan 0.000 0.486 283 H N 0.640 119.913 119.070 0.338 0.000 2.815 283 H HA 0.121 4.675 4.556 -0.002 0.000 0.350 283 H C -1.879 173.581 175.328 0.221 0.000 1.080 283 H CA -1.272 54.931 56.048 0.259 0.000 1.433 283 H CB 1.203 31.115 29.762 0.251 0.000 1.432 283 H HN -0.012 nan 8.280 nan 0.000 0.592 284 P HA -0.140 nan 4.420 nan 0.000 0.225 284 P C 1.352 178.775 177.300 0.206 0.000 1.148 284 P CA 0.633 63.774 63.100 0.070 0.000 0.779 284 P CB -0.216 31.443 31.700 -0.069 0.000 0.780 285 F N -0.247 119.833 119.950 0.217 0.000 2.202 285 F HA -0.158 4.368 4.527 -0.002 0.000 0.301 285 F C 1.363 176.921 175.800 -0.404 0.000 1.082 285 F CA 1.413 59.296 58.000 -0.194 0.000 1.313 285 F CB -0.614 38.072 39.000 -0.523 0.000 1.024 285 F HN -0.161 nan 8.300 nan 0.000 0.495 286 F N -0.545 119.467 119.950 0.103 0.000 2.765 286 F HA 0.119 4.644 4.527 -0.002 0.000 0.302 286 F C 2.126 177.828 175.800 -0.164 0.000 1.111 286 F CA 0.088 58.009 58.000 -0.131 0.000 1.359 286 F CB -0.979 38.024 39.000 0.005 0.000 1.097 286 F HN -0.039 nan 8.300 nan 0.000 0.577 287 Q N 1.710 121.527 119.800 0.029 0.000 2.135 287 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 287 Q C 1.088 177.049 176.000 -0.066 0.000 0.981 287 Q CA 2.053 57.855 55.803 -0.001 0.000 0.856 287 Q CB -0.452 28.289 28.738 0.005 0.000 0.902 287 Q HN 0.451 nan 8.270 nan 0.000 0.425 288 D N -0.983 119.346 120.400 -0.119 0.000 2.587 288 D HA 0.083 4.722 4.640 -0.002 0.000 0.233 288 D C -0.387 175.800 176.300 -0.188 0.000 1.213 288 D CA -0.314 53.603 54.000 -0.138 0.000 0.827 288 D CB -0.465 40.260 40.800 -0.125 0.000 1.006 288 D HN 0.004 nan 8.370 nan 0.000 0.490 289 V N 0.757 120.532 119.914 -0.232 0.000 2.963 289 V HA 0.442 4.561 4.120 -0.002 0.000 0.306 289 V C 1.152 177.107 176.094 -0.232 0.000 1.077 289 V CA 0.098 62.228 62.300 -0.284 0.000 1.124 289 V CB 0.883 32.392 31.823 -0.525 0.000 0.987 289 V HN 0.576 nan 8.190 nan 0.000 0.487 290 T N 0.309 114.752 114.554 -0.185 0.000 2.778 290 T HA 0.522 4.871 4.350 -0.002 0.000 0.293 290 T C -0.773 173.867 174.700 -0.100 0.000 1.144 290 T CA -0.965 61.056 62.100 -0.131 0.000 1.010 290 T CB 2.060 70.866 68.868 -0.104 0.000 1.325 290 T HN 0.571 nan 8.240 nan 0.000 0.515 291 K N 2.070 122.429 120.400 -0.069 0.000 2.499 291 K HA 0.427 4.745 4.320 -0.002 0.000 0.215 291 K C -2.537 174.028 176.600 -0.057 0.000 1.041 291 K CA -1.798 54.462 56.287 -0.045 0.000 1.031 291 K CB 0.351 32.845 32.500 -0.011 0.000 1.479 291 K HN 0.436 nan 8.250 nan 0.000 0.518 292 P HA 0.012 nan 4.420 nan 0.000 0.274 292 P C -0.590 176.655 177.300 -0.092 0.000 1.237 292 P CA -0.668 62.376 63.100 -0.093 0.000 0.793 292 P CB 0.787 32.412 31.700 -0.124 0.000 0.977 293 V N -0.625 119.248 119.914 -0.069 0.000 2.509 293 V HA 0.591 4.710 4.120 -0.002 0.000 0.284 293 V C -2.243 173.802 176.094 -0.082 0.000 1.047 293 V CA -1.850 60.416 62.300 -0.057 0.000 0.952 293 V CB 0.533 32.341 31.823 -0.024 0.000 0.988 293 V HN 0.467 nan 8.190 nan 0.000 0.469 294 P HA 0.356 nan 4.420 nan 0.000 0.278 294 P C -1.102 176.202 177.300 0.008 0.000 1.258 294 P CA -0.226 62.807 63.100 -0.110 0.000 0.811 294 P CB 0.432 32.028 31.700 -0.174 0.000 1.063 295 H N 1.046 120.202 119.070 0.144 0.000 3.067 295 H HA 0.462 5.017 4.556 -0.002 0.000 0.265 295 H C -0.424 175.011 175.328 0.179 0.000 1.234 295 H CA -1.268 54.853 56.048 0.122 0.000 1.452 295 H CB -1.228 28.593 29.762 0.098 0.000 1.527 295 H HN 0.063 nan 8.280 nan 0.000 0.486 296 L N 1.088 122.478 121.223 0.278 0.000 2.287 296 L HA 0.578 4.917 4.340 -0.002 0.000 0.287 296 L C 0.246 177.200 176.870 0.140 0.000 1.022 296 L CA -1.389 53.591 54.840 0.234 0.000 0.814 296 L CB 1.179 43.319 42.059 0.136 0.000 1.217 296 L HN 0.344 nan 8.230 nan 0.000 0.420 297 R N 3.696 124.279 120.500 0.139 0.000 2.204 297 R HA 0.671 5.010 4.340 -0.002 0.000 0.341 297 R C -0.933 175.418 176.300 0.086 0.000 1.035 297 R CA -0.370 55.779 56.100 0.082 0.000 0.887 297 R CB -0.248 30.084 30.300 0.054 0.000 1.114 297 R HN 0.868 nan 8.270 nan 0.000 0.473 298 L N 0.000 121.262 121.223 0.065 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.890 54.840 0.083 0.000 0.813 298 L CB 0.000 42.085 42.059 0.043 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502