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 1ow3_1_A DATA FIRST_RESID 39 DATA SEQUENCE PLPNQQFGVS LQHLQEKNPE QEPIPIVLRE TVAYLQAHAL TTEGIFRRSA DATA SEQUENCE NTQVVREVQQ KYNMGLPVDF DQYNELHLPA VILKTFLREL PEPLLTFDLY DATA SEQUENCE PHVVGFLNID ESQRVPATLQ VLQTLPEENY QVLRFLTAFL VQISAHSDQN DATA SEQUENCE KMTNTNLAVV FGPNLLWAKD AAITLKAINP INTFTKFLLD HQGELF 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.324 177.300 0.040 0.000 1.155 39 P CA 0.000 63.115 63.100 0.025 0.000 0.800 39 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 40 L N 3.713 124.972 121.223 0.059 0.000 2.464 40 L HA 0.311 4.652 4.340 0.003 0.000 0.264 40 L C -0.874 176.044 176.870 0.081 0.000 1.199 40 L CA -1.523 53.356 54.840 0.066 0.000 0.818 40 L CB -0.168 41.935 42.059 0.075 0.000 1.102 40 L HN 0.309 nan 8.230 nan 0.000 0.473 41 P HA -0.102 nan 4.420 nan 0.000 0.218 41 P C 0.203 177.567 177.300 0.107 0.000 1.148 41 P CA 1.385 64.537 63.100 0.086 0.000 0.822 41 P CB 0.164 31.901 31.700 0.062 0.000 0.784 42 N N -1.658 117.104 118.700 0.105 0.000 2.238 42 N HA 0.067 4.808 4.740 0.003 0.000 0.222 42 N C 0.146 175.749 175.510 0.154 0.000 1.133 42 N CA -0.305 52.816 53.050 0.118 0.000 0.854 42 N CB -0.216 38.332 38.487 0.101 0.000 1.041 42 N HN 0.028 nan 8.380 nan 0.000 0.510 43 Q N 1.158 121.053 119.800 0.158 0.000 2.304 43 Q HA -0.089 4.253 4.340 0.003 0.000 0.315 43 Q C 0.689 176.807 176.000 0.197 0.000 1.075 43 Q CA 0.979 56.887 55.803 0.176 0.000 0.988 43 Q CB 0.516 29.330 28.738 0.127 0.000 1.146 43 Q HN 0.207 nan 8.270 nan 0.000 0.383 44 Q N 2.973 122.916 119.800 0.239 0.000 2.431 44 Q HA 0.191 4.533 4.340 0.003 0.000 0.244 44 Q C -0.480 175.563 176.000 0.070 0.000 0.880 44 Q CA 0.475 56.361 55.803 0.138 0.000 0.954 44 Q CB 0.505 29.263 28.738 0.033 0.000 1.105 44 Q HN 0.559 nan 8.270 nan 0.000 0.558 45 F N 0.398 120.445 119.950 0.162 0.000 2.399 45 F HA 0.506 5.036 4.527 0.004 0.000 0.334 45 F C 1.386 177.189 175.800 0.006 0.000 1.097 45 F CA 0.194 58.245 58.000 0.085 0.000 1.076 45 F CB 1.598 40.651 39.000 0.089 0.000 1.162 45 F HN 0.262 nan 8.300 nan 0.000 0.495 46 G N 1.254 110.097 108.800 0.071 0.000 2.143 46 G HA2 -0.113 3.848 3.960 0.003 0.000 0.248 46 G HA3 -0.113 3.848 3.960 0.003 0.000 0.248 46 G C -0.553 174.345 174.900 -0.004 0.000 0.991 46 G CA 0.114 45.231 45.100 0.029 0.000 0.689 46 G HN 1.074 nan 8.290 nan 0.000 0.522 47 V N -2.062 117.838 119.914 -0.023 0.000 2.914 47 V HA 0.929 5.051 4.120 0.003 0.000 0.314 47 V C 0.667 176.763 176.094 0.003 0.000 1.084 47 V CA -0.335 61.950 62.300 -0.025 0.000 0.963 47 V CB 1.572 33.381 31.823 -0.023 0.000 1.025 47 V HN 1.498 nan 8.190 nan 0.000 0.432 48 S N 2.821 118.538 115.700 0.029 0.000 2.568 48 S HA 0.256 4.728 4.470 0.003 0.000 0.282 48 S C 0.968 175.628 174.600 0.099 0.000 1.338 48 S CA -0.240 57.992 58.200 0.053 0.000 1.045 48 S CB 0.373 63.611 63.200 0.063 0.000 0.873 48 S HN 0.796 nan 8.310 nan 0.000 0.516 49 L N 1.369 122.637 121.223 0.074 0.000 2.127 49 L HA -0.174 4.168 4.340 0.003 0.000 0.211 49 L C 2.784 179.701 176.870 0.077 0.000 1.089 49 L CA 1.307 56.202 54.840 0.093 0.000 0.757 49 L CB -0.643 41.463 42.059 0.078 0.000 0.899 49 L HN 0.687 nan 8.230 nan 0.000 0.434 50 Q N -1.083 118.762 119.800 0.075 0.000 2.079 50 Q HA -0.228 4.113 4.340 0.003 0.000 0.200 50 Q C 2.099 178.144 176.000 0.074 0.000 0.974 50 Q CA 1.708 57.548 55.803 0.063 0.000 0.840 50 Q CB -0.440 28.334 28.738 0.060 0.000 0.898 50 Q HN 0.520 nan 8.270 nan 0.000 0.430 51 H N -0.097 118.987 119.070 0.022 0.000 2.353 51 H HA -0.039 4.519 4.556 0.003 0.000 0.300 51 H C 1.559 176.901 175.328 0.023 0.000 1.090 51 H CA 1.474 57.536 56.048 0.023 0.000 1.327 51 H CB -0.089 29.689 29.762 0.027 0.000 1.383 51 H HN 0.170 nan 8.280 nan 0.000 0.508 52 L N 0.001 121.254 121.223 0.049 0.000 2.093 52 L HA -0.168 4.173 4.340 0.003 0.000 0.208 52 L C 2.761 179.592 176.870 -0.065 0.000 1.085 52 L CA 1.644 56.478 54.840 -0.010 0.000 0.755 52 L CB -0.461 41.645 42.059 0.079 0.000 0.904 52 L HN 0.455 nan 8.230 nan 0.000 0.435 53 Q N 0.094 119.871 119.800 -0.039 0.000 2.079 53 Q HA -0.243 4.099 4.340 0.003 0.000 0.200 53 Q C 2.228 178.188 176.000 -0.066 0.000 0.974 53 Q CA 1.366 57.141 55.803 -0.045 0.000 0.840 53 Q CB -0.025 28.700 28.738 -0.022 0.000 0.898 53 Q HN 0.343 nan 8.270 nan 0.000 0.430 54 E N 0.650 120.799 120.200 -0.085 0.000 2.118 54 E HA -0.229 4.123 4.350 0.003 0.000 0.195 54 E C 1.514 178.044 176.600 -0.116 0.000 0.992 54 E CA 1.128 57.473 56.400 -0.092 0.000 0.804 54 E CB 0.105 29.748 29.700 -0.095 0.000 0.741 54 E HN 0.223 nan 8.360 nan 0.000 0.458 55 K N 1.035 121.329 120.400 -0.177 0.000 2.283 55 K HA -0.045 4.277 4.320 0.003 0.000 0.202 55 K C 1.161 177.712 176.600 -0.081 0.000 1.048 55 K CA 0.059 56.257 56.287 -0.148 0.000 0.948 55 K CB -0.496 31.891 32.500 -0.189 0.000 0.742 55 K HN 0.108 nan 8.250 nan 0.000 0.458 56 N N 1.910 120.568 118.700 -0.071 0.000 2.497 56 N HA 0.009 4.751 4.740 0.003 0.000 0.271 56 N C -1.728 173.757 175.510 -0.040 0.000 1.142 56 N CA -1.300 51.720 53.050 -0.050 0.000 0.965 56 N CB 1.488 39.944 38.487 -0.052 0.000 1.077 56 N HN -0.122 nan 8.380 nan 0.000 0.462 57 P HA -0.115 nan 4.420 nan 0.000 0.215 57 P C 0.107 177.394 177.300 -0.023 0.000 1.153 57 P CA 1.490 64.576 63.100 -0.024 0.000 0.853 57 P CB 0.378 32.067 31.700 -0.018 0.000 0.788 58 E N -0.610 119.576 120.200 -0.025 0.000 2.465 58 E HA 0.037 4.389 4.350 0.003 0.000 0.191 58 E C 0.044 176.628 176.600 -0.026 0.000 1.053 58 E CA -0.176 56.211 56.400 -0.023 0.000 0.869 58 E CB -0.170 29.517 29.700 -0.022 0.000 0.977 58 E HN 0.146 nan 8.360 nan 0.000 0.483 59 Q N 0.522 120.303 119.800 -0.031 0.000 2.451 59 Q HA -0.234 4.108 4.340 0.003 0.000 0.305 59 Q C -0.674 175.303 176.000 -0.037 0.000 1.345 59 Q CA 0.700 56.484 55.803 -0.032 0.000 0.854 59 Q CB -1.715 27.009 28.738 -0.023 0.000 1.162 59 Q HN 0.469 nan 8.270 nan 0.000 0.440 60 E N 0.703 120.874 120.200 -0.049 0.000 2.417 60 E HA -0.021 4.331 4.350 0.003 0.000 0.261 60 E C -1.378 175.176 176.600 -0.077 0.000 1.000 60 E CA -1.367 54.993 56.400 -0.066 0.000 0.919 60 E CB 0.707 30.360 29.700 -0.079 0.000 0.955 60 E HN 0.069 nan 8.360 nan 0.000 0.455 61 P HA -0.096 nan 4.420 nan 0.000 0.217 61 P C -0.157 177.067 177.300 -0.126 0.000 1.151 61 P CA 0.877 63.931 63.100 -0.076 0.000 0.828 61 P CB 0.270 31.934 31.700 -0.060 0.000 0.788 62 I N 1.876 122.311 120.570 -0.225 0.000 2.325 62 I HA 0.218 4.389 4.170 0.003 0.000 0.291 62 I C -2.122 173.835 176.117 -0.266 0.000 1.019 62 I CA -3.423 57.680 61.300 -0.329 0.000 1.302 62 I CB 0.017 37.617 38.000 -0.667 0.000 1.401 62 I HN -0.075 nan 8.210 nan 0.000 0.485 63 P HA 0.212 nan 4.420 nan 0.000 0.274 63 P C 1.263 178.369 177.300 -0.323 0.000 1.246 63 P CA -0.404 62.548 63.100 -0.247 0.000 0.795 63 P CB 1.713 33.269 31.700 -0.240 0.000 1.006 64 I N 1.317 121.734 120.570 -0.254 0.000 2.264 64 I HA -0.234 3.938 4.170 0.003 0.000 0.248 64 I C 1.804 177.758 176.117 -0.271 0.000 1.111 64 I CA 1.581 62.772 61.300 -0.181 0.000 1.382 64 I CB 0.011 37.985 38.000 -0.042 0.000 1.060 64 I HN 0.013 nan 8.210 nan 0.000 0.418 65 V N 1.191 120.743 119.914 -0.603 0.000 2.358 65 V HA -0.284 3.838 4.120 0.003 0.000 0.246 65 V C 2.343 178.170 176.094 -0.445 0.000 1.047 65 V CA 1.778 63.632 62.300 -0.743 0.000 1.035 65 V CB -0.518 30.606 31.823 -1.165 0.000 0.658 65 V HN 0.422 nan 8.190 nan 0.000 0.452 66 L N -0.767 120.124 121.223 -0.554 0.000 2.109 66 L HA -0.104 4.238 4.340 0.003 0.000 0.207 66 L C 2.807 179.634 176.870 -0.072 0.000 1.086 66 L CA 1.390 56.072 54.840 -0.264 0.000 0.760 66 L CB -0.604 41.306 42.059 -0.248 0.000 0.910 66 L HN 0.237 nan 8.230 nan 0.000 0.437 67 R N 0.254 120.669 120.500 -0.141 0.000 2.073 67 R HA -0.172 4.170 4.340 0.003 0.000 0.234 67 R C 2.161 178.498 176.300 0.061 0.000 1.134 67 R CA 1.569 57.640 56.100 -0.048 0.000 0.952 67 R CB -0.294 29.946 30.300 -0.101 0.000 0.850 67 R HN 0.473 nan 8.270 nan 0.000 0.433 68 E N -0.229 120.024 120.200 0.088 0.000 2.072 68 E HA -0.127 4.225 4.350 0.003 0.000 0.190 68 E C 2.137 178.897 176.600 0.266 0.000 0.982 68 E CA 1.714 58.253 56.400 0.231 0.000 0.803 68 E CB -0.073 29.835 29.700 0.347 0.000 0.755 68 E HN 0.473 nan 8.360 nan 0.000 0.453 69 T N -0.551 114.097 114.554 0.156 0.000 2.737 69 T HA -0.106 4.246 4.350 0.003 0.000 0.265 69 T C 2.188 176.851 174.700 -0.061 0.000 1.038 69 T CA 0.987 63.073 62.100 -0.024 0.000 1.144 69 T CB -0.672 68.160 68.868 -0.060 0.000 0.866 69 T HN -0.062 nan 8.240 nan 0.000 0.434 70 V N 2.349 122.176 119.914 -0.145 0.000 2.343 70 V HA -0.099 4.023 4.120 0.003 0.000 0.247 70 V C 3.264 179.244 176.094 -0.189 0.000 1.051 70 V CA 1.725 63.749 62.300 -0.460 0.000 1.036 70 V CB -1.439 30.066 31.823 -0.531 0.000 0.654 70 V HN 0.701 nan 8.190 nan 0.000 0.451 71 A N -1.258 121.569 122.820 0.013 0.000 1.902 71 A HA -0.266 4.056 4.320 0.003 0.000 0.217 71 A C 2.152 179.812 177.584 0.127 0.000 1.181 71 A CA 2.053 54.138 52.037 0.080 0.000 0.623 71 A CB -0.743 18.333 19.000 0.127 0.000 0.818 71 A HN 0.625 nan 8.150 nan 0.000 0.443 72 Y N 0.317 120.670 120.300 0.088 0.000 2.200 72 Y HA -0.088 4.463 4.550 0.002 0.000 0.290 72 Y C 1.981 177.978 175.900 0.161 0.000 1.137 72 Y CA 1.752 59.961 58.100 0.182 0.000 1.163 72 Y CB -0.175 38.379 38.460 0.156 0.000 0.988 72 Y HN 0.214 nan 8.280 nan 0.000 0.518 73 L N -0.299 121.030 121.223 0.176 0.000 2.141 73 L HA -0.243 4.099 4.340 0.003 0.000 0.209 73 L C 2.362 179.307 176.870 0.126 0.000 1.094 73 L CA 1.385 56.311 54.840 0.143 0.000 0.763 73 L CB -0.542 41.654 42.059 0.228 0.000 0.908 73 L HN 0.268 nan 8.230 nan 0.000 0.437 74 Q N -0.375 119.493 119.800 0.115 0.000 2.119 74 Q HA -0.136 4.206 4.340 0.003 0.000 0.201 74 Q C 2.396 178.344 176.000 -0.087 0.000 0.972 74 Q CA 1.468 57.317 55.803 0.077 0.000 0.847 74 Q CB -0.148 28.635 28.738 0.075 0.000 0.903 74 Q HN 0.564 nan 8.270 nan 0.000 0.433 75 A N -0.203 122.502 122.820 -0.191 0.000 1.970 75 A HA -0.113 4.209 4.320 0.003 0.000 0.216 75 A C 0.902 178.081 177.584 -0.675 0.000 1.170 75 A CA 1.288 53.044 52.037 -0.467 0.000 0.645 75 A CB -0.158 18.459 19.000 -0.638 0.000 0.816 75 A HN 0.386 nan 8.150 nan 0.000 0.447 76 H N -2.922 115.980 119.070 -0.281 0.000 3.457 76 H HA 0.493 5.051 4.556 0.004 0.000 0.255 76 H C 1.401 176.623 175.328 -0.178 0.000 1.082 76 H CA 0.499 56.388 56.048 -0.265 0.000 1.189 76 H CB 0.588 30.099 29.762 -0.418 0.000 1.511 76 H HN 0.419 nan 8.280 nan 0.000 0.527 77 A N 0.768 123.565 122.820 -0.040 0.000 2.470 77 A HA 0.254 4.575 4.320 0.003 0.000 0.251 77 A C 1.407 178.944 177.584 -0.078 0.000 1.245 77 A CA -0.171 51.829 52.037 -0.061 0.000 0.932 77 A CB -0.294 18.665 19.000 -0.068 0.000 1.037 77 A HN 0.249 nan 8.150 nan 0.000 0.522 78 L N 0.122 121.267 121.223 -0.130 0.000 2.191 78 L HA -0.103 4.239 4.340 0.003 0.000 0.212 78 L C 2.180 178.941 176.870 -0.183 0.000 1.103 78 L CA 1.769 56.474 54.840 -0.225 0.000 0.769 78 L CB -0.453 41.304 42.059 -0.503 0.000 0.908 78 L HN 0.594 nan 8.230 nan 0.000 0.438 79 T N -5.556 108.921 114.554 -0.127 0.000 3.215 79 T HA 0.118 4.470 4.350 0.003 0.000 0.271 79 T C 0.545 175.233 174.700 -0.021 0.000 1.012 79 T CA -0.320 61.747 62.100 -0.055 0.000 0.899 79 T CB -0.068 68.771 68.868 -0.048 0.000 1.089 79 T HN -0.097 nan 8.240 nan 0.000 0.552 80 T N 3.180 117.717 114.554 -0.028 0.000 2.729 80 T HA 0.238 4.590 4.350 0.003 0.000 0.296 80 T C -0.025 174.702 174.700 0.044 0.000 0.928 80 T CA -0.404 61.688 62.100 -0.013 0.000 1.045 80 T CB 1.037 69.852 68.868 -0.087 0.000 0.902 80 T HN 0.494 nan 8.240 nan 0.000 0.500 81 E N 2.331 122.571 120.200 0.067 0.000 2.480 81 E HA 0.206 4.558 4.350 0.003 0.000 0.258 81 E C 1.197 177.878 176.600 0.136 0.000 0.984 81 E CA 0.645 57.096 56.400 0.085 0.000 0.930 81 E CB -0.046 29.694 29.700 0.067 0.000 0.936 81 E HN 0.964 nan 8.360 nan 0.000 0.466 82 G N 4.218 113.089 108.800 0.118 0.000 2.160 82 G HA2 -0.308 3.654 3.960 0.003 0.000 0.251 82 G HA3 -0.308 3.654 3.960 0.003 0.000 0.251 82 G C 0.199 175.215 174.900 0.193 0.000 1.008 82 G CA 0.206 45.380 45.100 0.123 0.000 0.724 82 G HN 0.611 nan 8.290 nan 0.000 0.514 83 I N -0.304 120.385 120.570 0.198 0.000 2.683 83 I HA 0.430 4.602 4.170 0.003 0.000 0.286 83 I C 1.326 177.546 176.117 0.172 0.000 1.175 83 I CA 0.605 61.970 61.300 0.108 0.000 1.429 83 I CB -0.378 37.586 38.000 -0.060 0.000 1.371 83 I HN 0.541 nan 8.210 nan 0.000 0.569 84 F N 3.777 123.853 119.950 0.211 0.000 2.619 84 F HA -0.295 4.234 4.527 0.004 0.000 0.425 84 F C 1.730 177.574 175.800 0.074 0.000 0.575 84 F CA 1.386 59.477 58.000 0.152 0.000 1.289 84 F CB -1.521 37.630 39.000 0.251 0.000 1.859 84 F HN 0.632 nan 8.300 nan 0.000 0.280 85 R N 0.426 121.037 120.500 0.186 0.000 2.142 85 R HA 0.161 4.502 4.340 0.003 0.000 0.204 85 R C 1.048 177.340 176.300 -0.013 0.000 1.059 85 R CA 0.129 56.280 56.100 0.084 0.000 1.055 85 R CB 0.316 30.659 30.300 0.071 0.000 0.976 85 R HN -0.091 nan 8.270 nan 0.000 0.483 86 R N 1.255 121.684 120.500 -0.119 0.000 2.641 86 R HA 0.148 4.489 4.340 0.003 0.000 0.269 86 R C -0.146 176.040 176.300 -0.190 0.000 1.074 86 R CA 0.084 56.011 56.100 -0.288 0.000 1.133 86 R CB 1.150 30.957 30.300 -0.822 0.000 1.029 86 R HN 0.117 nan 8.270 nan 0.000 0.488 87 S N 0.123 115.734 115.700 -0.149 0.000 2.645 87 S HA 0.564 5.035 4.470 0.003 0.000 0.266 87 S C 0.055 174.625 174.600 -0.050 0.000 1.258 87 S CA -0.605 57.552 58.200 -0.072 0.000 0.990 87 S CB 1.553 64.721 63.200 -0.054 0.000 0.967 87 S HN 0.705 nan 8.310 nan 0.000 0.556 88 A N 1.209 124.022 122.820 -0.013 0.000 2.344 88 A HA 0.565 4.887 4.320 0.003 0.000 0.307 88 A C -0.178 177.403 177.584 -0.005 0.000 1.151 88 A CA -0.853 51.188 52.037 0.006 0.000 0.842 88 A CB 0.513 19.518 19.000 0.009 0.000 1.350 88 A HN 0.800 nan 8.150 nan 0.000 0.459 89 N N 0.113 118.813 118.700 -0.001 0.000 2.475 89 N HA 0.017 4.759 4.740 0.003 0.000 0.267 89 N C 0.675 176.176 175.510 -0.014 0.000 1.169 89 N CA 0.407 53.455 53.050 -0.004 0.000 0.947 89 N CB 0.891 39.383 38.487 0.008 0.000 1.061 89 N HN 0.522 nan 8.380 nan 0.000 0.466 90 T N 2.778 117.323 114.554 -0.016 0.000 2.665 90 T HA -0.236 4.115 4.350 0.003 0.000 0.268 90 T C 1.644 176.329 174.700 -0.026 0.000 1.035 90 T CA 1.604 63.690 62.100 -0.023 0.000 1.151 90 T CB -0.152 68.704 68.868 -0.021 0.000 0.862 90 T HN 0.596 nan 8.240 nan 0.000 0.438 91 Q N 0.611 120.401 119.800 -0.017 0.000 2.079 91 Q HA -0.034 4.308 4.340 0.003 0.000 0.200 91 Q C 2.188 178.177 176.000 -0.017 0.000 0.974 91 Q CA 1.352 57.145 55.803 -0.015 0.000 0.840 91 Q CB -0.620 28.115 28.738 -0.005 0.000 0.898 91 Q HN 0.386 nan 8.270 nan 0.000 0.430 92 V N -0.488 119.417 119.914 -0.014 0.000 2.427 92 V HA -0.194 3.927 4.120 0.003 0.000 0.248 92 V C 2.242 178.293 176.094 -0.071 0.000 1.051 92 V CA 1.440 63.724 62.300 -0.026 0.000 1.048 92 V CB -0.484 31.328 31.823 -0.019 0.000 0.666 92 V HN 0.226 nan 8.190 nan 0.000 0.456 93 V N 0.189 120.065 119.914 -0.063 0.000 2.343 93 V HA -0.269 3.853 4.120 0.003 0.000 0.247 93 V C 2.587 178.626 176.094 -0.091 0.000 1.051 93 V CA 2.416 64.675 62.300 -0.069 0.000 1.036 93 V CB -0.771 31.022 31.823 -0.050 0.000 0.654 93 V HN 0.529 nan 8.190 nan 0.000 0.451 94 R N 0.069 120.522 120.500 -0.077 0.000 2.096 94 R HA -0.189 4.152 4.340 0.003 0.000 0.235 94 R C 2.192 178.447 176.300 -0.075 0.000 1.127 94 R CA 1.935 57.984 56.100 -0.084 0.000 0.968 94 R CB -0.143 30.123 30.300 -0.056 0.000 0.861 94 R HN 0.619 nan 8.270 nan 0.000 0.440 95 E N -0.358 119.812 120.200 -0.050 0.000 2.112 95 E HA -0.098 4.254 4.350 0.003 0.000 0.190 95 E C 1.954 178.535 176.600 -0.032 0.000 0.979 95 E CA 1.063 57.446 56.400 -0.028 0.000 0.814 95 E CB 0.214 29.916 29.700 0.002 0.000 0.762 95 E HN 0.151 nan 8.360 nan 0.000 0.460 96 V N 1.470 121.352 119.914 -0.053 0.000 2.427 96 V HA -0.261 3.860 4.120 0.003 0.000 0.248 96 V C 2.193 178.321 176.094 0.057 0.000 1.051 96 V CA 1.651 63.927 62.300 -0.039 0.000 1.048 96 V CB -0.407 31.385 31.823 -0.051 0.000 0.666 96 V HN 0.244 nan 8.190 nan 0.000 0.456 97 Q N -0.562 119.199 119.800 -0.066 0.000 2.050 97 Q HA -0.258 4.084 4.340 0.003 0.000 0.202 97 Q C 2.413 178.418 176.000 0.009 0.000 0.980 97 Q CA 1.776 57.445 55.803 -0.224 0.000 0.840 97 Q CB -0.195 28.196 28.738 -0.578 0.000 0.898 97 Q HN 0.679 nan 8.270 nan 0.000 0.424 98 Q N 0.586 120.377 119.800 -0.016 0.000 2.061 98 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 98 Q C 2.040 178.073 176.000 0.055 0.000 0.984 98 Q CA 1.353 57.170 55.803 0.024 0.000 0.846 98 Q CB -0.122 28.615 28.738 -0.002 0.000 0.902 98 Q HN 0.195 nan 8.270 nan 0.000 0.421 99 K N -0.180 120.232 120.400 0.020 0.000 2.026 99 K HA -0.197 4.125 4.320 0.003 0.000 0.208 99 K C 1.890 178.493 176.600 0.004 0.000 1.048 99 K CA 1.363 57.630 56.287 -0.033 0.000 0.929 99 K CB -0.094 32.331 32.500 -0.124 0.000 0.713 99 K HN 0.139 nan 8.250 nan 0.000 0.439 100 Y N 1.348 121.715 120.300 0.111 0.000 2.181 100 Y HA -0.183 4.369 4.550 0.002 0.000 0.288 100 Y C 2.084 178.085 175.900 0.167 0.000 1.146 100 Y CA 1.373 59.574 58.100 0.169 0.000 1.164 100 Y CB -0.284 38.389 38.460 0.355 0.000 0.982 100 Y HN 0.208 nan 8.280 nan 0.000 0.515 101 N N -0.491 118.418 118.700 0.349 0.000 2.309 101 N HA -0.124 4.617 4.740 0.003 0.000 0.182 101 N C 1.468 177.072 175.510 0.157 0.000 1.018 101 N CA 1.301 54.502 53.050 0.252 0.000 0.876 101 N CB -0.316 38.300 38.487 0.214 0.000 0.972 101 N HN 0.410 nan 8.380 nan 0.000 0.434 102 M N -0.855 118.816 119.600 0.118 0.000 2.561 102 M HA 0.160 4.642 4.480 0.003 0.000 0.238 102 M C 0.844 177.181 176.300 0.063 0.000 1.131 102 M CA 0.244 55.587 55.300 0.072 0.000 1.046 102 M CB 0.344 32.969 32.600 0.041 0.000 1.532 102 M HN 0.150 nan 8.290 nan 0.000 0.497 103 G N 1.794 110.645 108.800 0.085 0.000 2.147 103 G HA2 -0.232 3.730 3.960 0.003 0.000 0.244 103 G HA3 -0.232 3.730 3.960 0.003 0.000 0.244 103 G C -0.071 174.842 174.900 0.022 0.000 1.005 103 G CA -0.220 44.921 45.100 0.068 0.000 0.713 103 G HN 0.401 nan 8.290 nan 0.000 0.515 104 L N 0.567 121.784 121.223 -0.010 0.000 2.350 104 L HA 0.418 4.759 4.340 0.003 0.000 0.275 104 L C -1.718 175.084 176.870 -0.114 0.000 1.099 104 L CA -2.162 52.645 54.840 -0.054 0.000 0.808 104 L CB 0.987 43.009 42.059 -0.061 0.000 1.149 104 L HN -0.104 nan 8.230 nan 0.000 0.442 105 P HA 0.087 nan 4.420 nan 0.000 0.271 105 P C -0.859 176.298 177.300 -0.238 0.000 1.220 105 P CA -0.132 62.883 63.100 -0.141 0.000 0.768 105 P CB 0.793 32.438 31.700 -0.092 0.000 0.848 106 V N 3.831 123.530 119.914 -0.358 0.000 2.435 106 V HA 0.342 4.464 4.120 0.003 0.000 0.290 106 V C -0.101 175.730 176.094 -0.439 0.000 1.030 106 V CA -0.133 61.864 62.300 -0.505 0.000 0.881 106 V CB 1.689 32.949 31.823 -0.937 0.000 0.983 106 V HN 0.499 nan 8.190 nan 0.000 0.445 107 D N 3.289 123.452 120.400 -0.395 0.000 2.469 107 D HA 0.351 4.993 4.640 0.003 0.000 0.251 107 D C 0.305 176.418 176.300 -0.313 0.000 1.173 107 D CA -0.527 53.302 54.000 -0.286 0.000 0.882 107 D CB 1.241 41.938 40.800 -0.171 0.000 1.129 107 D HN 0.287 nan 8.370 nan 0.000 0.549 108 F N 1.234 121.062 119.950 -0.202 0.000 2.546 108 F HA -0.025 4.503 4.527 0.001 0.000 0.298 108 F C 1.891 177.503 175.800 -0.313 0.000 1.120 108 F CA 0.342 58.114 58.000 -0.379 0.000 1.456 108 F CB 0.050 38.345 39.000 -1.176 0.000 1.088 108 F HN 0.347 nan 8.300 nan 0.000 0.572 109 D N -0.140 120.244 120.400 -0.025 0.000 2.264 109 D HA -0.139 4.503 4.640 0.003 0.000 0.208 109 D C 2.031 178.288 176.300 -0.070 0.000 0.966 109 D CA 0.811 54.844 54.000 0.056 0.000 0.864 109 D CB -0.220 40.628 40.800 0.080 0.000 0.933 109 D HN 0.395 nan 8.370 nan 0.000 0.499 110 Q N -0.807 118.840 119.800 -0.255 0.000 2.224 110 Q HA -0.101 4.241 4.340 0.003 0.000 0.203 110 Q C 0.046 175.734 176.000 -0.520 0.000 0.970 110 Q CA 0.777 56.287 55.803 -0.488 0.000 0.865 110 Q CB 0.171 28.416 28.738 -0.822 0.000 0.922 110 Q HN 0.377 nan 8.270 nan 0.000 0.445 111 Y N 0.367 120.647 120.300 -0.033 0.000 2.488 111 Y HA 0.089 4.639 4.550 0.000 0.000 0.325 111 Y C 1.407 177.313 175.900 0.010 0.000 1.204 111 Y CA -0.997 57.100 58.100 -0.005 0.000 1.229 111 Y CB 0.391 38.864 38.460 0.023 0.000 1.274 111 Y HN -0.009 nan 8.280 nan 0.000 0.493 112 N N 0.755 119.568 118.700 0.188 0.000 2.216 112 N HA -0.128 4.614 4.740 0.003 0.000 0.183 112 N C -0.146 175.425 175.510 0.102 0.000 1.017 112 N CA 0.951 54.067 53.050 0.111 0.000 0.861 112 N CB -0.244 38.295 38.487 0.087 0.000 0.986 112 N HN 0.863 nan 8.380 nan 0.000 0.428 113 E N -0.222 120.045 120.200 0.113 0.000 2.277 113 E HA 0.306 4.658 4.350 0.003 0.000 0.266 113 E C 0.219 176.830 176.600 0.018 0.000 0.901 113 E CA -0.702 55.741 56.400 0.072 0.000 0.782 113 E CB 1.803 31.574 29.700 0.118 0.000 1.228 113 E HN -0.069 nan 8.360 nan 0.000 0.424 114 L N 1.051 122.217 121.223 -0.096 0.000 2.376 114 L HA -0.061 4.281 4.340 0.003 0.000 0.219 114 L C 1.897 178.596 176.870 -0.286 0.000 1.133 114 L CA 0.429 55.171 54.840 -0.164 0.000 0.816 114 L CB -0.466 41.450 42.059 -0.240 0.000 0.933 114 L HN 0.615 nan 8.230 nan 0.000 0.449 115 H N -0.682 118.349 119.070 -0.065 0.000 2.524 115 H HA -0.077 4.480 4.556 0.002 0.000 0.282 115 H C 2.047 177.304 175.328 -0.119 0.000 1.016 115 H CA 0.835 56.818 56.048 -0.108 0.000 1.270 115 H CB 0.262 29.984 29.762 -0.067 0.000 1.394 115 H HN 0.236 nan 8.280 nan 0.000 0.568 116 L N 2.397 123.605 121.223 -0.025 0.000 1.970 116 L HA -0.063 4.278 4.340 0.003 0.000 0.212 116 L C -0.735 176.038 176.870 -0.161 0.000 1.071 116 L CA 1.746 56.543 54.840 -0.072 0.000 0.751 116 L CB -1.334 40.669 42.059 -0.093 0.000 0.889 116 L HN 0.067 nan 8.230 nan 0.000 0.432 117 P HA -0.162 nan 4.420 nan 0.000 0.218 117 P C 1.471 178.617 177.300 -0.256 0.000 1.148 117 P CA 2.104 64.807 63.100 -0.662 0.000 0.822 117 P CB -0.306 30.750 31.700 -1.074 0.000 0.784 118 A N -0.211 122.471 122.820 -0.231 0.000 1.877 118 A HA -0.129 4.193 4.320 0.003 0.000 0.216 118 A C 2.435 180.068 177.584 0.080 0.000 1.186 118 A CA 1.891 53.785 52.037 -0.238 0.000 0.620 118 A CB -1.631 16.962 19.000 -0.680 0.000 0.822 118 A HN 0.069 nan 8.150 nan 0.000 0.443 119 V N 0.476 120.409 119.914 0.032 0.000 2.427 119 V HA -0.197 3.925 4.120 0.003 0.000 0.248 119 V C 2.407 178.574 176.094 0.122 0.000 1.051 119 V CA 1.437 63.785 62.300 0.079 0.000 1.048 119 V CB -0.587 31.258 31.823 0.037 0.000 0.666 119 V HN 0.494 nan 8.190 nan 0.000 0.456 120 I N -0.307 120.336 120.570 0.121 0.000 2.226 120 I HA -0.239 3.933 4.170 0.003 0.000 0.245 120 I C 2.389 178.691 176.117 0.309 0.000 1.100 120 I CA 1.682 63.122 61.300 0.233 0.000 1.374 120 I CB -0.920 37.252 38.000 0.287 0.000 1.057 120 I HN 0.316 nan 8.210 nan 0.000 0.413 121 L N 0.921 122.293 121.223 0.248 0.000 2.012 121 L HA -0.264 4.078 4.340 0.003 0.000 0.210 121 L C 2.672 179.747 176.870 0.342 0.000 1.073 121 L CA 1.775 56.790 54.840 0.293 0.000 0.748 121 L CB -0.277 42.003 42.059 0.369 0.000 0.891 121 L HN 0.154 nan 8.230 nan 0.000 0.431 122 K N -1.120 119.444 120.400 0.273 0.000 2.097 122 K HA -0.131 4.191 4.320 0.003 0.000 0.205 122 K C 1.916 178.612 176.600 0.160 0.000 1.050 122 K CA 1.812 58.173 56.287 0.123 0.000 0.938 122 K CB -0.300 32.166 32.500 -0.057 0.000 0.718 122 K HN 0.391 nan 8.250 nan 0.000 0.442 123 T N 1.368 116.045 114.554 0.206 0.000 2.720 123 T HA -0.179 4.173 4.350 0.003 0.000 0.268 123 T C 1.460 176.369 174.700 0.348 0.000 1.037 123 T CA 1.314 63.546 62.100 0.221 0.000 1.144 123 T CB -0.373 68.620 68.868 0.209 0.000 0.864 123 T HN 0.210 nan 8.240 nan 0.000 0.444 124 F N 1.738 121.889 119.950 0.334 0.000 2.091 124 F HA -0.107 4.421 4.527 0.002 0.000 0.299 124 F C 1.910 177.777 175.800 0.110 0.000 1.103 124 F CA 1.254 59.339 58.000 0.142 0.000 1.228 124 F CB -0.484 38.432 39.000 -0.139 0.000 0.984 124 F HN 0.064 nan 8.300 nan 0.000 0.477 125 L N -0.017 121.318 121.223 0.188 0.000 2.046 125 L HA -0.212 4.130 4.340 0.003 0.000 0.208 125 L C 2.689 179.639 176.870 0.134 0.000 1.077 125 L CA 1.776 56.694 54.840 0.131 0.000 0.747 125 L CB -0.763 41.453 42.059 0.262 0.000 0.896 125 L HN 0.102 nan 8.230 nan 0.000 0.432 126 R N 0.568 121.129 120.500 0.101 0.000 2.120 126 R HA -0.170 4.172 4.340 0.003 0.000 0.234 126 R C 1.747 177.978 176.300 -0.115 0.000 1.123 126 R CA 1.455 57.535 56.100 -0.032 0.000 0.975 126 R CB 0.002 30.259 30.300 -0.072 0.000 0.866 126 R HN 0.429 nan 8.270 nan 0.000 0.446 127 E N 0.140 120.320 120.200 -0.033 0.000 2.479 127 E HA 0.054 4.406 4.350 0.003 0.000 0.193 127 E C -0.126 176.450 176.600 -0.040 0.000 1.049 127 E CA -0.301 56.083 56.400 -0.026 0.000 0.870 127 E CB 0.239 29.990 29.700 0.085 0.000 0.944 127 E HN 0.315 nan 8.360 nan 0.000 0.492 128 L N 2.061 123.247 121.223 -0.061 0.000 2.525 128 L HA -0.024 4.318 4.340 0.003 0.000 0.278 128 L C -1.370 175.569 176.870 0.115 0.000 1.218 128 L CA -1.019 53.784 54.840 -0.061 0.000 0.878 128 L CB 0.250 42.264 42.059 -0.074 0.000 1.127 128 L HN -0.101 nan 8.230 nan 0.000 0.492 129 P HA -0.127 nan 4.420 nan 0.000 0.218 129 P C -0.110 177.293 177.300 0.172 0.000 1.149 129 P CA 1.135 64.305 63.100 0.116 0.000 0.817 129 P CB 0.262 31.998 31.700 0.060 0.000 0.785 130 E N -0.347 119.878 120.200 0.042 0.000 2.238 130 E HA 0.292 4.643 4.350 0.003 0.000 0.267 130 E C -2.573 173.782 176.600 -0.408 0.000 0.887 130 E CA -3.154 53.129 56.400 -0.195 0.000 0.769 130 E CB 1.721 31.288 29.700 -0.221 0.000 1.187 130 E HN -0.131 nan 8.360 nan 0.000 0.416 131 P HA -0.077 nan 4.420 nan 0.000 0.267 131 P C 0.833 177.816 177.300 -0.527 0.000 1.200 131 P CA -0.139 62.278 63.100 -1.138 0.000 0.772 131 P CB 0.816 31.458 31.700 -1.763 0.000 0.855 132 L N 3.576 124.640 121.223 -0.265 0.000 2.043 132 L HA -0.193 4.149 4.340 0.003 0.000 0.212 132 L C 2.158 178.967 176.870 -0.101 0.000 1.075 132 L CA 1.838 56.616 54.840 -0.104 0.000 0.752 132 L CB -1.149 40.917 42.059 0.011 0.000 0.891 132 L HN 0.351 nan 8.230 nan 0.000 0.432 133 L N -0.559 120.585 121.223 -0.131 0.000 2.465 133 L HA 0.004 4.346 4.340 0.003 0.000 0.224 133 L C 0.562 177.363 176.870 -0.115 0.000 1.145 133 L CA 0.593 55.396 54.840 -0.061 0.000 0.834 133 L CB -0.947 41.104 42.059 -0.012 0.000 0.944 133 L HN 0.695 nan 8.230 nan 0.000 0.451 134 T N -5.766 108.633 114.554 -0.259 0.000 0.541 134 T HA -0.268 4.084 4.350 0.003 0.000 0.774 134 T C 0.271 174.817 174.700 -0.258 0.000 0.992 134 T CA 0.115 62.040 62.100 -0.292 0.000 4.077 134 T CB -1.140 67.662 68.868 -0.109 0.000 2.303 134 T HN 0.004 nan 8.240 nan 0.000 0.398 135 F N 1.052 120.949 119.950 -0.088 0.000 2.365 135 F HA 0.152 4.680 4.527 0.002 0.000 0.300 135 F C 2.345 178.146 175.800 0.002 0.000 1.090 135 F CA 1.131 59.092 58.000 -0.066 0.000 1.408 135 F CB -0.664 38.263 39.000 -0.122 0.000 1.060 135 F HN 0.859 nan 8.300 nan 0.000 0.534 136 D N -0.299 120.186 120.400 0.142 0.000 2.310 136 D HA -0.102 4.540 4.640 0.003 0.000 0.212 136 D C 1.710 178.061 176.300 0.086 0.000 0.965 136 D CA 0.806 54.866 54.000 0.101 0.000 0.879 136 D CB 0.017 40.853 40.800 0.060 0.000 0.921 136 D HN 0.120 nan 8.370 nan 0.000 0.510 137 L N -0.209 121.053 121.223 0.066 0.000 2.607 137 L HA 0.121 4.462 4.340 0.003 0.000 0.228 137 L C 1.301 178.202 176.870 0.051 0.000 1.123 137 L CA 0.151 55.007 54.840 0.027 0.000 0.890 137 L CB -0.585 41.454 42.059 -0.034 0.000 1.103 137 L HN 0.112 nan 8.230 nan 0.000 0.468 138 Y N 1.956 122.256 120.300 -0.000 0.000 2.114 138 Y HA -0.237 4.314 4.550 0.002 0.000 0.282 138 Y C -0.551 175.346 175.900 -0.005 0.000 1.165 138 Y CA 2.012 60.119 58.100 0.011 0.000 1.148 138 Y CB -1.256 37.268 38.460 0.107 0.000 0.972 138 Y HN 0.199 nan 8.280 nan 0.000 0.504 139 P HA -0.220 nan 4.420 nan 0.000 0.215 139 P C 1.492 178.760 177.300 -0.054 0.000 1.153 139 P CA 2.244 65.362 63.100 0.030 0.000 0.853 139 P CB -0.334 31.427 31.700 0.102 0.000 0.788 140 H N -0.192 118.807 119.070 -0.118 0.000 2.321 140 H HA -0.090 4.468 4.556 0.003 0.000 0.300 140 H C 1.639 176.817 175.328 -0.250 0.000 1.087 140 H CA 1.610 57.573 56.048 -0.142 0.000 1.319 140 H CB -0.346 29.326 29.762 -0.150 0.000 1.379 140 H HN -0.115 nan 8.280 nan 0.000 0.501 141 V N 1.434 121.118 119.914 -0.384 0.000 2.307 141 V HA -0.217 3.905 4.120 0.003 0.000 0.245 141 V C 3.051 178.929 176.094 -0.360 0.000 1.045 141 V CA 1.548 63.492 62.300 -0.594 0.000 1.024 141 V CB -0.672 30.792 31.823 -0.599 0.000 0.651 141 V HN 0.527 nan 8.190 nan 0.000 0.449 142 V N -0.534 119.133 119.914 -0.411 0.000 2.970 142 V HA 0.104 4.226 4.120 0.003 0.000 0.260 142 V C 1.872 177.853 176.094 -0.188 0.000 1.100 142 V CA 1.915 64.013 62.300 -0.337 0.000 1.122 142 V CB -0.963 30.531 31.823 -0.549 0.000 0.721 142 V HN 0.437 nan 8.190 nan 0.000 0.483 143 G N -1.636 107.056 108.800 -0.181 0.000 3.337 143 G HA2 0.073 4.035 3.960 0.003 0.000 0.246 143 G HA3 0.073 4.035 3.960 0.003 0.000 0.246 143 G C 0.876 175.694 174.900 -0.138 0.000 1.131 143 G CA 0.078 45.100 45.100 -0.130 0.000 0.773 143 G HN 0.410 nan 8.290 nan 0.000 0.544 144 F N 1.523 121.282 119.950 -0.319 0.000 2.126 144 F HA -0.052 4.477 4.527 0.003 0.000 0.299 144 F C 2.245 177.911 175.800 -0.224 0.000 1.096 144 F CA 1.216 59.007 58.000 -0.348 0.000 1.255 144 F CB 0.076 38.910 39.000 -0.277 0.000 0.997 144 F HN 0.091 nan 8.300 nan 0.000 0.479 145 L N -0.385 120.757 121.223 -0.135 0.000 2.456 145 L HA -0.175 4.166 4.340 0.003 0.000 0.224 145 L C 1.328 178.073 176.870 -0.208 0.000 1.148 145 L CA 1.153 55.885 54.840 -0.180 0.000 0.825 145 L CB -0.826 41.199 42.059 -0.057 0.000 0.937 145 L HN 0.216 nan 8.230 nan 0.000 0.450 146 N N -0.328 118.251 118.700 -0.202 0.000 2.412 146 N HA 0.147 4.888 4.740 0.003 0.000 0.184 146 N C 0.356 175.745 175.510 -0.202 0.000 1.101 146 N CA -0.044 52.907 53.050 -0.164 0.000 0.881 146 N CB 0.388 38.805 38.487 -0.117 0.000 0.969 146 N HN 0.227 nan 8.380 nan 0.000 0.459 147 I N 1.331 121.710 120.570 -0.318 0.000 2.474 147 I HA 0.037 4.209 4.170 0.003 0.000 0.287 147 I C -0.036 175.903 176.117 -0.296 0.000 1.048 147 I CA -0.552 60.558 61.300 -0.317 0.000 1.383 147 I CB 0.582 38.315 38.000 -0.446 0.000 1.412 147 I HN -0.029 nan 8.210 nan 0.000 0.531 148 D N 5.515 125.801 120.400 -0.190 0.000 2.455 148 D HA -0.069 4.572 4.640 0.003 0.000 0.241 148 D C 1.219 177.421 176.300 -0.164 0.000 1.138 148 D CA 0.183 54.095 54.000 -0.146 0.000 0.877 148 D CB 0.923 41.669 40.800 -0.089 0.000 1.187 148 D HN 0.519 nan 8.370 nan 0.000 0.451 149 E N 1.814 121.932 120.200 -0.136 0.000 2.086 149 E HA -0.265 4.087 4.350 0.003 0.000 0.200 149 E C 1.464 178.029 176.600 -0.058 0.000 1.012 149 E CA 1.730 58.067 56.400 -0.106 0.000 0.812 149 E CB 0.011 29.684 29.700 -0.044 0.000 0.743 149 E HN 0.480 nan 8.360 nan 0.000 0.453 150 S N -0.288 115.389 115.700 -0.039 0.000 2.469 150 S HA -0.096 4.375 4.470 0.003 0.000 0.238 150 S C 1.656 176.249 174.600 -0.012 0.000 0.998 150 S CA 0.733 58.926 58.200 -0.012 0.000 0.957 150 S CB 0.030 63.225 63.200 -0.009 0.000 0.764 150 S HN 0.222 nan 8.310 nan 0.000 0.514 151 Q N 0.305 120.081 119.800 -0.041 0.000 2.319 151 Q HA 0.269 4.610 4.340 0.003 0.000 0.209 151 Q C 1.901 177.895 176.000 -0.010 0.000 0.884 151 Q CA -0.067 55.721 55.803 -0.024 0.000 0.938 151 Q CB 0.039 28.754 28.738 -0.039 0.000 1.098 151 Q HN 0.639 nan 8.270 nan 0.000 0.517 152 R N 0.038 120.501 120.500 -0.062 0.000 2.081 152 R HA -0.089 4.253 4.340 0.003 0.000 0.235 152 R C 2.265 178.702 176.300 0.228 0.000 1.131 152 R CA 1.368 57.424 56.100 -0.073 0.000 0.960 152 R CB -0.280 29.780 30.300 -0.400 0.000 0.856 152 R HN 0.010 nan 8.270 nan 0.000 0.436 153 V N 1.281 121.354 119.914 0.265 0.000 2.270 153 V HA -0.145 3.976 4.120 0.003 0.000 0.245 153 V C -0.976 175.214 176.094 0.160 0.000 1.043 153 V CA 1.756 64.211 62.300 0.260 0.000 1.014 153 V CB -1.121 30.764 31.823 0.104 0.000 0.645 153 V HN 0.220 nan 8.190 nan 0.000 0.447 154 P HA -0.177 nan 4.420 nan 0.000 0.215 154 P C 1.650 178.997 177.300 0.078 0.000 1.157 154 P CA 2.257 65.397 63.100 0.067 0.000 0.874 154 P CB -0.176 31.552 31.700 0.046 0.000 0.790 155 A N -1.227 121.663 122.820 0.117 0.000 1.930 155 A HA -0.131 4.190 4.320 0.003 0.000 0.217 155 A C 2.233 179.887 177.584 0.116 0.000 1.175 155 A CA 2.168 54.290 52.037 0.142 0.000 0.627 155 A CB -1.793 17.338 19.000 0.219 0.000 0.815 155 A HN 0.157 nan 8.150 nan 0.000 0.443 156 T N 0.437 115.131 114.554 0.232 0.000 2.777 156 T HA -0.041 4.311 4.350 0.003 0.000 0.266 156 T C 1.805 176.526 174.700 0.036 0.000 1.040 156 T CA 1.284 63.485 62.100 0.169 0.000 1.141 156 T CB -0.355 68.828 68.868 0.524 0.000 0.868 156 T HN 0.350 nan 8.240 nan 0.000 0.444 157 L N 0.884 122.135 121.223 0.046 0.000 2.042 157 L HA -0.200 4.141 4.340 0.003 0.000 0.210 157 L C 2.903 179.761 176.870 -0.020 0.000 1.076 157 L CA 1.532 56.367 54.840 -0.009 0.000 0.749 157 L CB -0.520 41.537 42.059 -0.004 0.000 0.893 157 L HN 0.342 nan 8.230 nan 0.000 0.432 158 Q N -0.015 119.772 119.800 -0.021 0.000 2.050 158 Q HA -0.205 4.137 4.340 0.003 0.000 0.202 158 Q C 2.233 178.200 176.000 -0.056 0.000 0.980 158 Q CA 2.613 58.397 55.803 -0.032 0.000 0.840 158 Q CB -0.038 28.689 28.738 -0.019 0.000 0.898 158 Q HN 0.520 nan 8.270 nan 0.000 0.424 159 V N -1.597 118.246 119.914 -0.118 0.000 2.548 159 V HA -0.167 3.955 4.120 0.003 0.000 0.249 159 V C 2.162 178.228 176.094 -0.048 0.000 1.055 159 V CA 1.332 63.553 62.300 -0.132 0.000 1.065 159 V CB -0.751 30.889 31.823 -0.306 0.000 0.681 159 V HN 0.335 nan 8.190 nan 0.000 0.462 160 L N 1.081 122.298 121.223 -0.011 0.000 2.131 160 L HA -0.180 4.161 4.340 0.003 0.000 0.210 160 L C 3.038 179.973 176.870 0.108 0.000 1.092 160 L CA 2.171 57.074 54.840 0.105 0.000 0.759 160 L CB -0.733 41.388 42.059 0.103 0.000 0.903 160 L HN 0.562 nan 8.230 nan 0.000 0.435 161 Q N 0.338 120.142 119.800 0.007 0.000 2.364 161 Q HA -0.186 4.156 4.340 0.003 0.000 0.207 161 Q C 1.680 177.649 176.000 -0.052 0.000 0.970 161 Q CA 1.897 57.662 55.803 -0.064 0.000 0.888 161 Q CB -0.289 28.411 28.738 -0.064 0.000 0.951 161 Q HN 0.558 nan 8.270 nan 0.000 0.469 162 T N -1.886 112.659 114.554 -0.015 0.000 3.081 162 T HA 0.281 4.633 4.350 0.003 0.000 0.250 162 T C 0.919 175.628 174.700 0.015 0.000 1.100 162 T CA -0.386 61.710 62.100 -0.008 0.000 1.038 162 T CB -0.098 68.766 68.868 -0.007 0.000 0.962 162 T HN 0.127 nan 8.240 nan 0.000 0.516 163 L N 2.180 123.434 121.223 0.052 0.000 2.461 163 L HA 0.306 4.648 4.340 0.003 0.000 0.272 163 L C -1.951 174.958 176.870 0.066 0.000 1.197 163 L CA -2.088 52.803 54.840 0.085 0.000 0.836 163 L CB 0.014 42.185 42.059 0.188 0.000 1.105 163 L HN 0.046 nan 8.230 nan 0.000 0.477 164 P HA -0.047 nan 4.420 nan 0.000 0.267 164 P C 0.275 177.625 177.300 0.083 0.000 1.200 164 P CA -0.055 63.076 63.100 0.051 0.000 0.772 164 P CB 0.621 32.347 31.700 0.044 0.000 0.855 165 E N 2.467 122.700 120.200 0.056 0.000 2.086 165 E HA -0.292 4.060 4.350 0.003 0.000 0.200 165 E C 1.294 177.969 176.600 0.125 0.000 1.012 165 E CA 2.057 58.501 56.400 0.074 0.000 0.812 165 E CB -0.407 29.314 29.700 0.034 0.000 0.743 165 E HN 0.431 nan 8.360 nan 0.000 0.453 166 E N 0.116 120.367 120.200 0.084 0.000 2.058 166 E HA -0.172 4.180 4.350 0.003 0.000 0.194 166 E C 1.924 178.580 176.600 0.094 0.000 0.997 166 E CA 1.687 58.131 56.400 0.073 0.000 0.801 166 E CB -0.378 29.351 29.700 0.049 0.000 0.746 166 E HN 0.365 nan 8.360 nan 0.000 0.450 167 N N -0.532 118.229 118.700 0.102 0.000 2.120 167 N HA -0.179 4.562 4.740 0.003 0.000 0.188 167 N C 1.559 177.155 175.510 0.143 0.000 1.024 167 N CA 1.093 54.203 53.050 0.101 0.000 0.852 167 N CB -0.383 38.152 38.487 0.080 0.000 1.003 167 N HN 0.224 nan 8.380 nan 0.000 0.424 168 Y N 1.504 121.853 120.300 0.081 0.000 2.145 168 Y HA -0.199 4.353 4.550 0.003 0.000 0.286 168 Y C 2.126 178.094 175.900 0.113 0.000 1.145 168 Y CA 1.511 59.692 58.100 0.135 0.000 1.148 168 Y CB -0.040 38.496 38.460 0.126 0.000 0.981 168 Y HN 0.049 nan 8.280 nan 0.000 0.507 169 Q N -0.475 119.462 119.800 0.228 0.000 2.119 169 Q HA -0.131 4.210 4.340 0.003 0.000 0.201 169 Q C 2.515 178.522 176.000 0.011 0.000 0.972 169 Q CA 1.576 57.447 55.803 0.112 0.000 0.847 169 Q CB -0.788 28.016 28.738 0.110 0.000 0.903 169 Q HN 0.463 nan 8.270 nan 0.000 0.433 170 V N 1.136 121.063 119.914 0.021 0.000 2.358 170 V HA -0.223 3.898 4.120 0.003 0.000 0.246 170 V C 2.324 178.423 176.094 0.009 0.000 1.047 170 V CA 1.286 63.608 62.300 0.038 0.000 1.035 170 V CB -0.570 31.292 31.823 0.064 0.000 0.658 170 V HN 0.208 nan 8.190 nan 0.000 0.452 171 L N 0.323 121.497 121.223 -0.082 0.000 2.046 171 L HA -0.140 4.202 4.340 0.003 0.000 0.208 171 L C 2.579 179.110 176.870 -0.565 0.000 1.077 171 L CA 2.134 56.847 54.840 -0.212 0.000 0.747 171 L CB -0.664 41.327 42.059 -0.112 0.000 0.896 171 L HN 0.248 nan 8.230 nan 0.000 0.432 172 R N -1.484 118.601 120.500 -0.692 0.000 2.073 172 R HA -0.239 4.102 4.340 0.003 0.000 0.234 172 R C 2.348 178.397 176.300 -0.418 0.000 1.134 172 R CA 1.937 57.491 56.100 -0.909 0.000 0.952 172 R CB -0.665 29.332 30.300 -0.504 0.000 0.850 172 R HN 0.372 nan 8.270 nan 0.000 0.433 173 F N 1.098 120.864 119.950 -0.307 0.000 2.069 173 F HA -0.224 4.304 4.527 0.002 0.000 0.298 173 F C 1.895 177.604 175.800 -0.152 0.000 1.113 173 F CA 1.702 59.595 58.000 -0.178 0.000 1.214 173 F CB -0.550 38.375 39.000 -0.124 0.000 0.978 173 F HN 0.145 nan 8.300 nan 0.000 0.474 174 L N 0.490 121.642 121.223 -0.119 0.000 2.017 174 L HA -0.166 4.175 4.340 0.003 0.000 0.208 174 L C 2.608 179.311 176.870 -0.278 0.000 1.073 174 L CA 2.730 57.464 54.840 -0.177 0.000 0.745 174 L CB -1.413 40.599 42.059 -0.078 0.000 0.894 174 L HN 0.437 nan 8.230 nan 0.000 0.432 175 T N -2.859 111.473 114.554 -0.370 0.000 2.821 175 T HA -0.074 4.278 4.350 0.003 0.000 0.267 175 T C 1.913 176.415 174.700 -0.330 0.000 1.046 175 T CA 0.963 62.832 62.100 -0.385 0.000 1.139 175 T CB -0.945 67.666 68.868 -0.428 0.000 0.871 175 T HN 0.392 nan 8.240 nan 0.000 0.454 176 A N 1.186 123.815 122.820 -0.318 0.000 1.902 176 A HA 0.092 4.413 4.320 0.003 0.000 0.217 176 A C 2.042 179.505 177.584 -0.202 0.000 1.181 176 A CA 1.515 53.414 52.037 -0.230 0.000 0.623 176 A CB -1.086 17.798 19.000 -0.194 0.000 0.818 176 A HN 0.580 nan 8.150 nan 0.000 0.443 177 F N 0.534 120.248 119.950 -0.394 0.000 2.186 177 F HA -0.043 4.485 4.527 0.002 0.000 0.299 177 F C 1.749 177.392 175.800 -0.262 0.000 1.090 177 F CA 1.393 59.187 58.000 -0.343 0.000 1.307 177 F CB -0.272 38.450 39.000 -0.464 0.000 1.019 177 F HN 0.117 nan 8.300 nan 0.000 0.489 178 L N -0.397 120.479 121.223 -0.578 0.000 2.141 178 L HA -0.176 4.166 4.340 0.003 0.000 0.209 178 L C 2.357 178.955 176.870 -0.454 0.000 1.094 178 L CA 0.767 55.202 54.840 -0.674 0.000 0.763 178 L CB -0.751 40.921 42.059 -0.646 0.000 0.908 178 L HN 0.053 nan 8.230 nan 0.000 0.437 179 V N -0.310 119.402 119.914 -0.336 0.000 2.515 179 V HA -0.288 3.834 4.120 0.003 0.000 0.250 179 V C 2.446 178.415 176.094 -0.207 0.000 1.058 179 V CA 1.663 63.821 62.300 -0.237 0.000 1.064 179 V CB -0.375 31.334 31.823 -0.190 0.000 0.675 179 V HN 0.536 nan 8.190 nan 0.000 0.461 180 Q N -0.354 119.310 119.800 -0.227 0.000 2.119 180 Q HA -0.189 4.153 4.340 0.003 0.000 0.201 180 Q C 2.296 178.242 176.000 -0.091 0.000 0.972 180 Q CA 1.671 57.395 55.803 -0.133 0.000 0.847 180 Q CB -0.002 28.676 28.738 -0.099 0.000 0.903 180 Q HN 0.484 nan 8.270 nan 0.000 0.433 181 I N 1.195 121.595 120.570 -0.283 0.000 2.142 181 I HA -0.250 3.922 4.170 0.003 0.000 0.240 181 I C 2.569 178.648 176.117 -0.062 0.000 1.078 181 I CA 1.819 63.011 61.300 -0.181 0.000 1.343 181 I CB -1.481 36.345 38.000 -0.290 0.000 1.046 181 I HN 0.346 nan 8.210 nan 0.000 0.405 182 S N 1.362 116.991 115.700 -0.118 0.000 2.447 182 S HA -0.015 4.457 4.470 0.003 0.000 0.233 182 S C 2.155 176.704 174.600 -0.085 0.000 1.006 182 S CA 0.751 58.902 58.200 -0.081 0.000 0.957 182 S CB -0.505 62.634 63.200 -0.101 0.000 0.773 182 S HN 0.391 nan 8.310 nan 0.000 0.507 183 A N 1.563 124.311 122.820 -0.121 0.000 2.070 183 A HA -0.092 4.230 4.320 0.003 0.000 0.220 183 A C 1.695 179.096 177.584 -0.305 0.000 1.159 183 A CA 1.132 53.041 52.037 -0.214 0.000 0.656 183 A CB -0.737 18.102 19.000 -0.268 0.000 0.800 183 A HN 0.756 nan 8.150 nan 0.000 0.453 184 H N -0.344 118.687 119.070 -0.064 0.000 2.507 184 H HA 0.120 4.678 4.556 0.003 0.000 0.294 184 H C 1.885 177.194 175.328 -0.031 0.000 1.064 184 H CA 0.652 56.673 56.048 -0.044 0.000 1.138 184 H CB 0.135 29.871 29.762 -0.043 0.000 1.515 184 H HN 0.692 nan 8.280 nan 0.000 0.547 185 S N -0.022 115.696 115.700 0.030 0.000 2.419 185 S HA -0.196 4.276 4.470 0.003 0.000 0.233 185 S C 1.709 176.324 174.600 0.025 0.000 1.016 185 S CA 1.523 59.738 58.200 0.026 0.000 0.974 185 S CB -0.010 63.189 63.200 -0.000 0.000 0.786 185 S HN 0.299 nan 8.310 nan 0.000 0.492 186 D N 0.991 121.400 120.400 0.014 0.000 2.182 186 D HA -0.115 4.526 4.640 0.003 0.000 0.201 186 D C 2.072 178.389 176.300 0.029 0.000 0.986 186 D CA 1.295 55.303 54.000 0.014 0.000 0.847 186 D CB -0.082 40.720 40.800 0.004 0.000 0.942 186 D HN 0.442 nan 8.370 nan 0.000 0.467 187 Q N -0.488 119.340 119.800 0.047 0.000 2.200 187 Q HA 0.052 4.394 4.340 0.003 0.000 0.197 187 Q C 1.661 177.689 176.000 0.046 0.000 0.953 187 Q CA 1.267 57.097 55.803 0.046 0.000 0.851 187 Q CB -0.231 28.539 28.738 0.055 0.000 0.938 187 Q HN 0.419 nan 8.270 nan 0.000 0.488 188 N N -0.226 118.508 118.700 0.057 0.000 2.467 188 N HA -0.060 4.682 4.740 0.003 0.000 0.184 188 N C -0.157 175.391 175.510 0.063 0.000 1.106 188 N CA 0.392 53.477 53.050 0.059 0.000 0.892 188 N CB 0.345 38.869 38.487 0.062 0.000 0.969 188 N HN -0.131 nan 8.380 nan 0.000 0.454 189 K N -1.394 119.036 120.400 0.051 0.000 3.472 189 K HA -0.144 4.177 4.320 0.003 0.000 0.315 189 K C -0.637 175.993 176.600 0.051 0.000 1.320 189 K CA 0.835 57.149 56.287 0.045 0.000 0.962 189 K CB -2.002 30.524 32.500 0.044 0.000 1.251 189 K HN 0.390 nan 8.250 nan 0.000 0.443 190 M N 2.137 121.774 119.600 0.061 0.000 2.589 190 M HA 0.101 4.583 4.480 0.003 0.000 0.340 190 M C 0.807 177.126 176.300 0.030 0.000 1.308 190 M CA 0.021 55.362 55.300 0.068 0.000 1.332 190 M CB 0.027 32.698 32.600 0.119 0.000 1.219 190 M HN 0.204 nan 8.290 nan 0.000 0.467 191 T N -1.104 113.461 114.554 0.019 0.000 2.726 191 T HA 0.229 4.580 4.350 0.003 0.000 0.294 191 T C 1.315 176.006 174.700 -0.015 0.000 1.013 191 T CA -0.497 61.599 62.100 -0.006 0.000 0.996 191 T CB 1.023 69.890 68.868 -0.000 0.000 1.016 191 T HN 0.440 nan 8.240 nan 0.000 0.529 192 N N 0.432 119.109 118.700 -0.038 0.000 2.205 192 N HA -0.085 4.657 4.740 0.003 0.000 0.186 192 N C 2.005 177.510 175.510 -0.009 0.000 1.015 192 N CA 1.394 54.415 53.050 -0.049 0.000 0.862 192 N CB -1.101 37.344 38.487 -0.069 0.000 0.986 192 N HN 0.708 nan 8.380 nan 0.000 0.429 193 T N 1.468 116.027 114.554 0.009 0.000 2.708 193 T HA -0.068 4.284 4.350 0.003 0.000 0.266 193 T C 1.556 176.284 174.700 0.046 0.000 1.037 193 T CA 1.120 63.239 62.100 0.032 0.000 1.146 193 T CB -0.209 68.678 68.868 0.032 0.000 0.865 193 T HN 0.257 nan 8.240 nan 0.000 0.435 194 N N 1.159 119.886 118.700 0.045 0.000 2.188 194 N HA 0.050 4.792 4.740 0.003 0.000 0.184 194 N C 1.824 177.391 175.510 0.096 0.000 1.018 194 N CA 0.746 53.836 53.050 0.067 0.000 0.858 194 N CB -0.548 37.978 38.487 0.066 0.000 0.989 194 N HN 0.335 nan 8.380 nan 0.000 0.426 195 L N 0.306 121.580 121.223 0.084 0.000 2.141 195 L HA -0.039 4.303 4.340 0.003 0.000 0.209 195 L C 2.292 179.264 176.870 0.171 0.000 1.094 195 L CA 0.919 55.837 54.840 0.129 0.000 0.763 195 L CB -0.443 41.605 42.059 -0.018 0.000 0.908 195 L HN 0.111 nan 8.230 nan 0.000 0.437 196 A N -0.328 122.549 122.820 0.094 0.000 1.933 196 A HA -0.139 4.183 4.320 0.003 0.000 0.218 196 A C 2.339 180.000 177.584 0.129 0.000 1.175 196 A CA 1.634 53.734 52.037 0.105 0.000 0.628 196 A CB -0.724 18.319 19.000 0.071 0.000 0.814 196 A HN 0.195 nan 8.150 nan 0.000 0.444 197 V N 0.166 120.145 119.914 0.109 0.000 2.358 197 V HA -0.220 3.902 4.120 0.003 0.000 0.246 197 V C 2.647 178.793 176.094 0.087 0.000 1.047 197 V CA 2.052 64.407 62.300 0.092 0.000 1.035 197 V CB -0.572 31.295 31.823 0.073 0.000 0.658 197 V HN 0.621 nan 8.190 nan 0.000 0.452 198 V N -4.188 115.784 119.914 0.097 0.000 3.052 198 V HA 0.070 4.192 4.120 0.003 0.000 0.254 198 V C 2.017 178.042 176.094 -0.116 0.000 1.100 198 V CA 1.213 63.517 62.300 0.007 0.000 1.112 198 V CB -0.663 31.165 31.823 0.007 0.000 0.738 198 V HN 0.362 nan 8.190 nan 0.000 0.469 199 F N 2.044 122.006 119.950 0.020 0.000 2.505 199 F HA 0.432 4.961 4.527 0.003 0.000 0.289 199 F C 2.584 178.425 175.800 0.068 0.000 1.101 199 F CA 0.900 58.912 58.000 0.020 0.000 1.446 199 F CB -0.664 38.306 39.000 -0.049 0.000 1.123 199 F HN 0.230 nan 8.300 nan 0.000 0.564 200 G N 1.979 110.915 108.800 0.226 0.000 2.681 200 G HA2 -0.295 3.667 3.960 0.003 0.000 0.220 200 G HA3 -0.295 3.667 3.960 0.003 0.000 0.220 200 G C -0.761 174.259 174.900 0.200 0.000 1.210 200 G CA 1.158 46.372 45.100 0.191 0.000 0.783 200 G HN 0.204 nan 8.290 nan 0.000 0.609 201 P HA -0.005 nan 4.420 nan 0.000 0.226 201 P C 1.340 178.827 177.300 0.312 0.000 1.153 201 P CA 0.768 64.000 63.100 0.221 0.000 0.777 201 P CB 0.028 31.808 31.700 0.134 0.000 0.794 202 N N -1.038 117.809 118.700 0.245 0.000 2.422 202 N HA 0.086 4.828 4.740 0.003 0.000 0.181 202 N C 1.428 177.162 175.510 0.373 0.000 1.080 202 N CA 0.609 53.836 53.050 0.295 0.000 0.893 202 N CB -0.073 38.490 38.487 0.126 0.000 0.973 202 N HN 0.253 nan 8.380 nan 0.000 0.456 203 L N -0.602 120.791 121.223 0.283 0.000 2.470 203 L HA 0.271 4.613 4.340 0.003 0.000 0.219 203 L C -0.097 176.776 176.870 0.005 0.000 1.071 203 L CA 0.176 55.115 54.840 0.164 0.000 0.850 203 L CB 0.459 42.627 42.059 0.183 0.000 1.040 203 L HN 0.005 nan 8.230 nan 0.000 0.475 204 L N -0.285 120.979 121.223 0.068 0.000 2.549 204 L HA 0.449 4.790 4.340 0.003 0.000 0.259 204 L C -1.966 175.012 176.870 0.181 0.000 0.934 204 L CA -0.319 54.466 54.840 -0.092 0.000 0.865 204 L CB 1.861 43.908 42.059 -0.020 0.000 1.352 204 L HN 0.122 nan 8.230 nan 0.000 0.410 205 W N 3.583 124.993 121.300 0.183 0.000 3.075 205 W HA 0.938 5.601 4.660 0.004 0.000 0.334 205 W C -1.268 175.484 176.519 0.387 0.000 1.243 205 W CA -0.836 56.649 57.345 0.233 0.000 1.170 205 W CB 0.720 30.274 29.460 0.157 0.000 1.452 205 W HN 0.790 nan 8.180 nan 0.000 0.572 206 A N 1.477 124.658 122.820 0.602 0.000 2.293 206 A HA 0.460 4.781 4.320 0.003 0.000 0.302 206 A C 0.864 178.701 177.584 0.421 0.000 1.119 206 A CA -0.711 51.564 52.037 0.396 0.000 0.823 206 A CB 1.018 20.198 19.000 0.300 0.000 1.097 206 A HN 0.798 nan 8.150 nan 0.000 0.491 207 K N 0.120 120.637 120.400 0.196 0.000 2.147 207 K HA -0.098 4.224 4.320 0.003 0.000 0.205 207 K C -0.100 176.563 176.600 0.105 0.000 1.049 207 K CA 1.118 57.507 56.287 0.170 0.000 0.936 207 K CB 0.064 32.555 32.500 -0.015 0.000 0.722 207 K HN 0.714 nan 8.250 nan 0.000 0.446 208 D N -0.052 120.391 120.400 0.073 0.000 2.313 208 D HA 0.170 4.812 4.640 0.003 0.000 0.239 208 D C 0.539 176.890 176.300 0.085 0.000 1.142 208 D CA -0.148 53.885 54.000 0.055 0.000 0.847 208 D CB 1.548 42.367 40.800 0.031 0.000 1.082 208 D HN 0.090 nan 8.370 nan 0.000 0.480 209 A N 3.998 126.856 122.820 0.064 0.000 1.978 209 A HA -0.106 4.215 4.320 0.003 0.000 0.220 209 A C 2.056 179.681 177.584 0.068 0.000 1.170 209 A CA 1.865 53.941 52.037 0.065 0.000 0.636 209 A CB -0.393 18.624 19.000 0.028 0.000 0.810 209 A HN 0.643 nan 8.150 nan 0.000 0.448 210 A N -0.107 122.746 122.820 0.055 0.000 1.933 210 A HA -0.044 4.278 4.320 0.003 0.000 0.218 210 A C 1.948 179.573 177.584 0.069 0.000 1.175 210 A CA 1.592 53.660 52.037 0.051 0.000 0.628 210 A CB -0.403 18.619 19.000 0.037 0.000 0.814 210 A HN 0.411 nan 8.150 nan 0.000 0.444 211 I N -0.010 120.612 120.570 0.087 0.000 2.286 211 I HA -0.133 4.038 4.170 0.003 0.000 0.245 211 I C 2.462 178.668 176.117 0.149 0.000 1.104 211 I CA 1.765 63.135 61.300 0.116 0.000 1.397 211 I CB -2.013 36.068 38.000 0.135 0.000 1.072 211 I HN 0.218 nan 8.210 nan 0.000 0.417 212 T N 1.922 116.578 114.554 0.171 0.000 2.720 212 T HA -0.191 4.161 4.350 0.003 0.000 0.268 212 T C 1.980 176.758 174.700 0.131 0.000 1.037 212 T CA 1.390 63.605 62.100 0.192 0.000 1.144 212 T CB -0.451 68.547 68.868 0.216 0.000 0.864 212 T HN 0.178 nan 8.240 nan 0.000 0.444 213 L N 1.250 122.532 121.223 0.099 0.000 2.017 213 L HA -0.024 4.318 4.340 0.003 0.000 0.208 213 L C 2.137 179.046 176.870 0.065 0.000 1.073 213 L CA 1.812 56.696 54.840 0.073 0.000 0.745 213 L CB -0.545 41.548 42.059 0.056 0.000 0.894 213 L HN -0.041 nan 8.230 nan 0.000 0.432 214 K N -0.036 120.403 120.400 0.065 0.000 2.152 214 K HA 0.002 4.324 4.320 0.003 0.000 0.206 214 K C 1.687 178.316 176.600 0.049 0.000 1.048 214 K CA 1.265 57.583 56.287 0.053 0.000 0.933 214 K CB -0.529 32.003 32.500 0.052 0.000 0.721 214 K HN 0.475 nan 8.250 nan 0.000 0.447 215 A N 0.382 123.238 122.820 0.060 0.000 2.379 215 A HA 0.092 4.413 4.320 0.003 0.000 0.236 215 A C 1.726 179.339 177.584 0.048 0.000 1.272 215 A CA -0.190 51.869 52.037 0.036 0.000 0.886 215 A CB -0.201 18.807 19.000 0.013 0.000 0.962 215 A HN 0.115 nan 8.150 nan 0.000 0.504 216 I N 0.444 121.053 120.570 0.065 0.000 2.286 216 I HA -0.211 3.960 4.170 0.003 0.000 0.248 216 I C 1.966 178.127 176.117 0.073 0.000 1.115 216 I CA 1.684 63.030 61.300 0.076 0.000 1.392 216 I CB -0.285 37.760 38.000 0.075 0.000 1.065 216 I HN 0.442 nan 8.210 nan 0.000 0.418 217 N N 0.526 119.263 118.700 0.062 0.000 2.058 217 N HA -0.106 4.636 4.740 0.003 0.000 0.191 217 N C -0.846 174.714 175.510 0.085 0.000 1.037 217 N CA 1.926 55.017 53.050 0.067 0.000 0.848 217 N CB -1.216 37.303 38.487 0.053 0.000 1.021 217 N HN 0.197 nan 8.380 nan 0.000 0.422 218 P HA -0.069 nan 4.420 nan 0.000 0.215 218 P C 1.428 178.790 177.300 0.104 0.000 1.153 218 P CA 1.115 64.271 63.100 0.094 0.000 0.853 218 P CB 0.025 31.741 31.700 0.025 0.000 0.788 219 I N -0.673 119.940 120.570 0.072 0.000 2.179 219 I HA -0.258 3.914 4.170 0.003 0.000 0.242 219 I C 1.931 178.138 176.117 0.151 0.000 1.088 219 I CA 1.518 62.877 61.300 0.098 0.000 1.357 219 I CB -0.656 37.402 38.000 0.096 0.000 1.051 219 I HN -0.066 nan 8.210 nan 0.000 0.409 220 N N 0.172 118.950 118.700 0.129 0.000 2.244 220 N HA -0.114 4.627 4.740 0.003 0.000 0.183 220 N C 1.809 177.397 175.510 0.130 0.000 1.016 220 N CA 1.439 54.564 53.050 0.125 0.000 0.866 220 N CB -0.564 37.986 38.487 0.105 0.000 0.980 220 N HN 0.277 nan 8.380 nan 0.000 0.430 221 T N 0.501 115.147 114.554 0.152 0.000 2.821 221 T HA -0.071 4.281 4.350 0.003 0.000 0.267 221 T C 1.572 176.388 174.700 0.194 0.000 1.046 221 T CA 0.549 62.763 62.100 0.191 0.000 1.139 221 T CB -0.343 68.663 68.868 0.231 0.000 0.871 221 T HN 0.190 nan 8.240 nan 0.000 0.454 222 F N 2.015 121.928 119.950 -0.061 0.000 2.171 222 F HA -0.114 4.414 4.527 0.002 0.000 0.300 222 F C 2.396 178.154 175.800 -0.069 0.000 1.090 222 F CA 1.157 58.942 58.000 -0.358 0.000 1.293 222 F CB -0.731 37.952 39.000 -0.528 0.000 1.013 222 F HN 0.049 nan 8.300 nan 0.000 0.486 223 T N 0.343 114.888 114.554 -0.016 0.000 2.777 223 T HA -0.222 4.130 4.350 0.003 0.000 0.266 223 T C 2.026 176.682 174.700 -0.073 0.000 1.040 223 T CA 1.636 63.702 62.100 -0.058 0.000 1.141 223 T CB -0.308 68.604 68.868 0.074 0.000 0.868 223 T HN 0.243 nan 8.240 nan 0.000 0.444 224 K N 0.091 120.499 120.400 0.013 0.000 2.097 224 K HA -0.113 4.209 4.320 0.003 0.000 0.206 224 K C 2.050 178.675 176.600 0.043 0.000 1.049 224 K CA 1.140 57.445 56.287 0.029 0.000 0.933 224 K CB -0.309 32.240 32.500 0.082 0.000 0.717 224 K HN 0.312 nan 8.250 nan 0.000 0.442 225 F N 1.685 121.579 119.950 -0.093 0.000 2.102 225 F HA -0.152 4.376 4.527 0.002 0.000 0.298 225 F C 1.683 177.424 175.800 -0.099 0.000 1.105 225 F CA 1.319 59.301 58.000 -0.029 0.000 1.239 225 F CB -0.191 38.743 39.000 -0.110 0.000 0.991 225 F HN -0.045 nan 8.300 nan 0.000 0.474 226 L N -0.182 120.871 121.223 -0.282 0.000 2.079 226 L HA -0.274 4.068 4.340 0.003 0.000 0.210 226 L C 2.403 179.169 176.870 -0.174 0.000 1.081 226 L CA 1.375 56.059 54.840 -0.260 0.000 0.752 226 L CB -0.780 41.141 42.059 -0.230 0.000 0.896 226 L HN 0.263 nan 8.230 nan 0.000 0.433 227 L N -1.131 119.987 121.223 -0.175 0.000 2.095 227 L HA -0.136 4.206 4.340 0.003 0.000 0.204 227 L C 2.188 178.943 176.870 -0.190 0.000 1.080 227 L CA 0.769 55.504 54.840 -0.174 0.000 0.759 227 L CB -0.644 41.311 42.059 -0.173 0.000 0.914 227 L HN 0.195 nan 8.230 nan 0.000 0.439 228 D N -0.315 119.961 120.400 -0.208 0.000 2.144 228 D HA -0.163 4.479 4.640 0.003 0.000 0.199 228 D C 1.235 177.227 176.300 -0.514 0.000 0.984 228 D CA 1.531 55.336 54.000 -0.324 0.000 0.834 228 D CB -0.101 40.513 40.800 -0.311 0.000 0.955 228 D HN 0.459 nan 8.370 nan 0.000 0.465 229 H N -0.227 118.630 119.070 -0.355 0.000 2.469 229 H HA 0.175 4.733 4.556 0.003 0.000 0.286 229 H C 1.523 176.709 175.328 -0.238 0.000 1.106 229 H CA -0.237 55.593 56.048 -0.363 0.000 1.055 229 H CB 0.612 29.968 29.762 -0.677 0.000 1.618 229 H HN -0.094 nan 8.280 nan 0.000 0.559 230 Q N 0.804 120.556 119.800 -0.080 0.000 2.112 230 Q HA -0.126 4.216 4.340 0.003 0.000 0.206 230 Q C 2.213 178.273 176.000 0.100 0.000 0.987 230 Q CA 1.863 57.698 55.803 0.052 0.000 0.858 230 Q CB -0.324 28.394 28.738 -0.032 0.000 0.905 230 Q HN 0.678 nan 8.270 nan 0.000 0.420 231 G N 0.020 108.828 108.800 0.014 0.000 2.443 231 G HA2 -0.216 3.745 3.960 0.003 0.000 0.219 231 G HA3 -0.216 3.745 3.960 0.003 0.000 0.219 231 G C 1.199 176.115 174.900 0.027 0.000 1.131 231 G CA 0.635 45.749 45.100 0.024 0.000 0.775 231 G HN 0.445 nan 8.290 nan 0.000 0.547 232 E N -0.326 119.877 120.200 0.006 0.000 2.122 232 E HA 0.123 4.474 4.350 0.003 0.000 0.190 232 E C 2.379 178.948 176.600 -0.052 0.000 0.977 232 E CA 0.147 56.544 56.400 -0.004 0.000 0.820 232 E CB -0.013 29.696 29.700 0.014 0.000 0.770 232 E HN 0.363 nan 8.360 nan 0.000 0.462 233 L N -0.287 120.864 121.223 -0.120 0.000 2.341 233 L HA 0.093 4.434 4.340 0.003 0.000 0.214 233 L C 0.333 176.838 176.870 -0.609 0.000 1.115 233 L CA 0.385 55.003 54.840 -0.370 0.000 0.820 233 L CB 0.175 41.925 42.059 -0.514 0.000 0.944 233 L HN -0.012 nan 8.230 nan 0.000 0.452 234 F N 0.000 119.950 119.950 -0.000 0.000 2.286 234 F HA 0.000 4.529 4.527 0.003 0.000 0.279 234 F CA 0.000 58.011 58.000 0.018 0.000 1.383 234 F CB 0.000 38.947 39.000 -0.089 0.000 1.145 234 F HN 0.000 nan 8.300 nan 0.000 0.574