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 3kl2_1_C DATA FIRST_RESID 37 DATA SEQUENCE ELDPARTAIV LIEYQNEFTS DGGVLHGAVA DVMQHTGMLA NTVAVVDAAR DATA SEQUENCE QAGVPIMHAP ITFAEGYGEL TRHPYGILKG VVDGKAFVKG TWGAAIVDEL DATA SEQUENCE APVNGDIVIE GKRGLDTFAS TNLDFILRSK GVDTIVLGGF LTNCCVESTM DATA SEQUENCE RTGYERGFRV ITLTDCVAAT SQEEHNNAIS YDFPMFSVPM TSADVIAALE 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.609 176.600 0.015 0.000 1.382 37 E CA 0.000 56.408 56.400 0.013 0.000 0.976 37 E CB 0.000 29.707 29.700 0.012 0.000 0.812 38 L N 1.804 123.035 121.223 0.013 0.000 2.386 38 L HA 0.680 5.020 4.340 -0.001 0.000 0.271 38 L C -1.044 175.833 176.870 0.012 0.000 0.993 38 L CA -1.295 53.553 54.840 0.014 0.000 0.819 38 L CB 2.391 44.457 42.059 0.012 0.000 1.294 38 L HN 0.692 nan 8.230 nan 0.000 0.414 39 D N 4.062 124.470 120.400 0.014 0.000 2.349 39 D HA 0.317 4.956 4.640 -0.001 0.000 0.232 39 D C -1.915 174.392 176.300 0.011 0.000 1.071 39 D CA -2.074 51.932 54.000 0.011 0.000 0.832 39 D CB 2.226 43.033 40.800 0.012 0.000 1.086 39 D HN 0.113 nan 8.370 nan 0.000 0.504 40 P HA -0.056 nan 4.420 nan 0.000 0.218 40 P C 0.917 178.221 177.300 0.007 0.000 1.149 40 P CA 0.959 64.062 63.100 0.005 0.000 0.817 40 P CB 0.203 31.905 31.700 0.003 0.000 0.785 41 A N -0.453 122.371 122.820 0.008 0.000 2.121 41 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 41 A C 1.824 179.416 177.584 0.014 0.000 1.154 41 A CA 1.130 53.172 52.037 0.009 0.000 0.679 41 A CB -0.707 18.297 19.000 0.007 0.000 0.795 41 A HN 0.146 nan 8.150 nan 0.000 0.458 42 R N -0.967 119.544 120.500 0.019 0.000 2.600 42 R HA 0.175 4.514 4.340 -0.001 0.000 0.392 42 R C -0.861 175.464 176.300 0.042 0.000 1.032 42 R CA 0.077 56.196 56.100 0.032 0.000 1.139 42 R CB 0.868 31.185 30.300 0.029 0.000 1.400 42 R HN 0.263 nan 8.270 nan 0.000 0.566 43 T N 0.465 115.035 114.554 0.027 0.000 2.863 43 T HA 0.721 5.071 4.350 -0.001 0.000 0.285 43 T C -0.748 173.954 174.700 0.003 0.000 1.009 43 T CA -0.650 61.462 62.100 0.020 0.000 0.989 43 T CB 2.159 71.034 68.868 0.012 0.000 1.004 43 T HN 0.160 nan 8.240 nan 0.000 0.455 44 A N 2.653 125.465 122.820 -0.013 0.000 2.401 44 A HA 0.798 5.117 4.320 -0.001 0.000 0.310 44 A C -0.883 176.666 177.584 -0.058 0.000 1.075 44 A CA -0.807 51.205 52.037 -0.041 0.000 0.746 44 A CB 0.890 19.855 19.000 -0.058 0.000 1.277 44 A HN 0.707 nan 8.150 nan 0.000 0.425 45 I N 2.315 122.841 120.570 -0.074 0.000 2.331 45 I HA 0.345 4.514 4.170 -0.001 0.000 0.292 45 I C -0.453 175.591 176.117 -0.122 0.000 0.998 45 I CA -0.484 60.763 61.300 -0.089 0.000 1.267 45 I CB 0.891 38.831 38.000 -0.100 0.000 1.386 45 I HN 0.240 nan 8.210 nan 0.000 0.476 46 V N 7.720 127.569 119.914 -0.110 0.000 2.350 46 V HA 0.380 4.500 4.120 -0.001 0.000 0.285 46 V C 0.120 176.175 176.094 -0.065 0.000 1.014 46 V CA -0.541 61.686 62.300 -0.121 0.000 0.831 46 V CB 1.747 33.483 31.823 -0.146 0.000 1.000 46 V HN 0.439 nan 8.190 nan 0.000 0.433 47 L N 6.358 127.537 121.223 -0.074 0.000 2.262 47 L HA 0.566 4.905 4.340 -0.001 0.000 0.288 47 L C -0.392 176.617 176.870 0.230 0.000 1.035 47 L CA -0.275 54.624 54.840 0.100 0.000 0.820 47 L CB 1.322 43.299 42.059 -0.138 0.000 1.204 47 L HN 0.496 nan 8.230 nan 0.000 0.424 48 I N 4.011 124.732 120.570 0.251 0.000 2.297 48 I HA 0.142 4.312 4.170 -0.001 0.000 0.291 48 I C 0.247 176.484 176.117 0.199 0.000 1.033 48 I CA -0.219 61.172 61.300 0.152 0.000 1.253 48 I CB 0.527 38.560 38.000 0.055 0.000 1.396 48 I HN 0.739 nan 8.210 nan 0.000 0.476 49 E N 3.621 123.964 120.200 0.237 0.000 2.553 49 E HA -0.252 4.098 4.350 -0.001 0.000 0.264 49 E C -0.840 175.963 176.600 0.338 0.000 1.068 49 E CA 0.342 56.901 56.400 0.264 0.000 0.774 49 E CB -1.508 28.369 29.700 0.296 0.000 1.349 49 E HN 0.593 nan 8.360 nan 0.000 0.404 50 Y N 1.176 121.681 120.300 0.342 0.000 2.889 50 Y HA 0.092 4.641 4.550 -0.001 0.000 0.367 50 Y C 1.053 177.049 175.900 0.159 0.000 1.197 50 Y CA 0.395 58.692 58.100 0.328 0.000 1.993 50 Y CB 0.108 38.739 38.460 0.284 0.000 2.112 50 Y HN 0.130 nan 8.280 nan 0.000 0.413 51 Q N -0.294 119.618 119.800 0.187 0.000 2.348 51 Q HA 0.254 4.593 4.340 -0.001 0.000 0.271 51 Q C 0.611 176.532 176.000 -0.131 0.000 1.067 51 Q CA -0.978 54.847 55.803 0.036 0.000 0.839 51 Q CB 1.269 30.073 28.738 0.110 0.000 1.354 51 Q HN 0.340 nan 8.270 nan 0.000 0.447 52 N N 1.095 119.577 118.700 -0.364 0.000 2.149 52 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 52 N C 1.208 176.429 175.510 -0.481 0.000 1.019 52 N CA 1.223 53.893 53.050 -0.634 0.000 0.857 52 N CB 0.172 37.721 38.487 -1.563 0.000 0.997 52 N HN 0.595 nan 8.380 nan 0.000 0.426 53 E N -0.241 119.677 120.200 -0.469 0.000 2.147 53 E HA -0.143 4.206 4.350 -0.001 0.000 0.199 53 E C 1.271 177.639 176.600 -0.386 0.000 1.005 53 E CA 1.245 57.327 56.400 -0.531 0.000 0.810 53 E CB -0.109 28.930 29.700 -1.102 0.000 0.736 53 E HN 0.296 nan 8.360 nan 0.000 0.460 54 F N -1.119 118.663 119.950 -0.280 0.000 2.383 54 F HA 0.077 4.604 4.527 -0.001 0.000 0.287 54 F C 2.510 178.192 175.800 -0.196 0.000 1.069 54 F CA 1.414 59.185 58.000 -0.381 0.000 1.402 54 F CB -0.807 37.563 39.000 -1.050 0.000 1.116 54 F HN 0.083 nan 8.300 nan 0.000 0.549 55 T N -3.217 111.330 114.554 -0.011 0.000 3.014 55 T HA 0.102 4.451 4.350 -0.001 0.000 0.263 55 T C 0.828 175.485 174.700 -0.071 0.000 1.078 55 T CA 0.483 62.645 62.100 0.104 0.000 1.135 55 T CB -0.296 68.646 68.868 0.123 0.000 0.895 55 T HN -0.023 nan 8.240 nan 0.000 0.480 56 S N 1.410 116.942 115.700 -0.279 0.000 2.532 56 S HA 0.455 4.924 4.470 -0.001 0.000 0.301 56 S C -1.021 173.299 174.600 -0.466 0.000 1.083 56 S CA -0.869 57.140 58.200 -0.319 0.000 1.025 56 S CB 1.510 64.718 63.200 0.014 0.000 1.056 56 S HN 0.259 nan 8.310 nan 0.000 0.494 57 D N 1.309 121.509 120.400 -0.332 0.000 2.487 57 D HA 0.387 5.026 4.640 -0.001 0.000 0.243 57 D C 1.252 177.591 176.300 0.064 0.000 1.154 57 D CA 1.730 55.674 54.000 -0.093 0.000 0.876 57 D CB 0.708 41.510 40.800 0.003 0.000 1.161 57 D HN 0.902 nan 8.370 nan 0.000 0.478 58 G N 2.007 110.863 108.800 0.093 0.000 2.254 58 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.225 58 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.225 58 G C 0.779 175.821 174.900 0.237 0.000 1.003 58 G CA -0.016 45.129 45.100 0.075 0.000 0.622 58 G HN 0.815 nan 8.290 nan 0.000 0.507 59 G N 0.183 109.175 108.800 0.319 0.000 2.353 59 G HA2 0.465 4.425 3.960 -0.001 0.000 0.239 59 G HA3 0.465 4.425 3.960 -0.001 0.000 0.239 59 G C 1.276 176.215 174.900 0.066 0.000 1.295 59 G CA 0.428 45.624 45.100 0.161 0.000 0.884 59 G HN 0.859 nan 8.290 nan 0.000 0.537 60 V N 2.900 122.783 119.914 -0.051 0.000 2.469 60 V HA -0.159 3.961 4.120 -0.001 0.000 0.251 60 V C 2.328 178.387 176.094 -0.060 0.000 1.064 60 V CA 1.513 63.770 62.300 -0.072 0.000 1.066 60 V CB -0.357 31.378 31.823 -0.147 0.000 0.667 60 V HN 0.646 nan 8.190 nan 0.000 0.461 61 L N -1.231 119.928 121.223 -0.107 0.000 2.769 61 L HA 0.180 4.519 4.340 -0.001 0.000 0.240 61 L C 1.999 178.961 176.870 0.153 0.000 1.163 61 L CA 0.039 54.878 54.840 -0.002 0.000 0.962 61 L CB -0.388 41.597 42.059 -0.123 0.000 1.258 61 L HN 0.360 nan 8.230 nan 0.000 0.513 62 H N 0.962 120.056 119.070 0.039 0.000 2.333 62 H HA -0.052 4.503 4.556 -0.001 0.000 0.302 62 H C 2.090 177.470 175.328 0.087 0.000 1.075 62 H CA 1.654 57.750 56.048 0.081 0.000 1.348 62 H CB 0.024 29.831 29.762 0.075 0.000 1.393 62 H HN 0.193 nan 8.280 nan 0.000 0.509 63 G N 0.070 108.859 108.800 -0.018 0.000 2.469 63 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.220 63 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.220 63 G C 1.867 176.720 174.900 -0.078 0.000 1.136 63 G CA 1.134 46.185 45.100 -0.081 0.000 0.759 63 G HN 0.625 nan 8.290 nan 0.000 0.562 64 A N 0.179 122.993 122.820 -0.009 0.000 1.968 64 A HA 0.149 4.469 4.320 -0.001 0.000 0.217 64 A C 2.467 180.055 177.584 0.007 0.000 1.169 64 A CA 2.157 54.205 52.037 0.020 0.000 0.638 64 A CB -0.388 18.657 19.000 0.076 0.000 0.812 64 A HN 0.937 nan 8.150 nan 0.000 0.446 65 V N -3.892 116.026 119.914 0.007 0.000 3.621 65 V HA 0.471 4.591 4.120 -0.001 0.000 0.285 65 V C 2.073 178.146 176.094 -0.034 0.000 1.346 65 V CA 0.691 63.009 62.300 0.029 0.000 1.104 65 V CB -0.713 31.195 31.823 0.142 0.000 0.913 65 V HN 0.413 nan 8.190 nan 0.000 0.432 66 A N 1.576 124.290 122.820 -0.177 0.000 1.877 66 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 66 A C 1.932 179.471 177.584 -0.076 0.000 1.186 66 A CA 2.309 54.209 52.037 -0.228 0.000 0.620 66 A CB -0.882 17.894 19.000 -0.373 0.000 0.822 66 A HN 0.627 nan 8.150 nan 0.000 0.443 67 D N -0.672 119.689 120.400 -0.065 0.000 2.104 67 D HA -0.135 4.505 4.640 -0.001 0.000 0.194 67 D C 1.703 177.983 176.300 -0.034 0.000 0.994 67 D CA 1.745 55.723 54.000 -0.037 0.000 0.830 67 D CB -0.067 40.704 40.800 -0.048 0.000 0.959 67 D HN 0.145 nan 8.370 nan 0.000 0.452 68 V N 0.165 120.031 119.914 -0.079 0.000 2.453 68 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 68 V C 2.519 178.553 176.094 -0.100 0.000 1.048 68 V CA 1.365 63.575 62.300 -0.150 0.000 1.049 68 V CB -0.433 31.231 31.823 -0.265 0.000 0.672 68 V HN 0.330 nan 8.190 nan 0.000 0.457 69 M N -0.311 119.271 119.600 -0.029 0.000 2.082 69 M HA -0.253 4.226 4.480 -0.001 0.000 0.258 69 M C 2.413 178.736 176.300 0.037 0.000 1.069 69 M CA 2.154 57.473 55.300 0.032 0.000 1.102 69 M CB -0.496 32.190 32.600 0.143 0.000 1.336 69 M HN 0.380 nan 8.290 nan 0.000 0.404 70 Q N -0.322 119.503 119.800 0.041 0.000 2.083 70 Q HA -0.227 4.113 4.340 -0.001 0.000 0.198 70 Q C 1.724 177.744 176.000 0.033 0.000 0.969 70 Q CA 1.935 57.764 55.803 0.043 0.000 0.838 70 Q CB -0.472 28.293 28.738 0.044 0.000 0.900 70 Q HN 0.658 nan 8.270 nan 0.000 0.436 71 H N 0.243 119.276 119.070 -0.063 0.000 2.387 71 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 71 H C 1.755 177.039 175.328 -0.074 0.000 1.090 71 H CA 2.656 58.661 56.048 -0.073 0.000 1.332 71 H CB 0.134 29.832 29.762 -0.106 0.000 1.386 71 H HN 0.455 nan 8.280 nan 0.000 0.516 72 T N -3.926 110.633 114.554 0.007 0.000 3.044 72 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 72 T C 1.635 176.319 174.700 -0.026 0.000 1.081 72 T CA 0.399 62.484 62.100 -0.024 0.000 1.040 72 T CB -0.104 68.743 68.868 -0.035 0.000 0.962 72 T HN 0.554 nan 8.240 nan 0.000 0.506 73 G N 2.492 111.283 108.800 -0.015 0.000 2.249 73 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.273 73 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.273 73 G C 0.686 175.603 174.900 0.029 0.000 1.036 73 G CA 0.739 45.844 45.100 0.008 0.000 0.824 73 G HN 0.782 nan 8.290 nan 0.000 0.504 74 M N -1.727 117.888 119.600 0.025 0.000 2.159 74 M HA 0.196 4.675 4.480 -0.001 0.000 0.263 74 M C 2.056 178.418 176.300 0.104 0.000 1.063 74 M CA 2.402 57.722 55.300 0.033 0.000 1.110 74 M CB -0.487 32.080 32.600 -0.055 0.000 1.374 74 M HN 0.305 nan 8.290 nan 0.000 0.411 75 L N 0.716 122.021 121.223 0.137 0.000 2.056 75 L HA 0.137 4.477 4.340 -0.001 0.000 0.207 75 L C 2.656 179.593 176.870 0.112 0.000 1.078 75 L CA 2.025 56.979 54.840 0.190 0.000 0.749 75 L CB -1.109 41.073 42.059 0.204 0.000 0.901 75 L HN 0.435 nan 8.230 nan 0.000 0.433 76 A N -0.567 122.301 122.820 0.079 0.000 1.898 76 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 76 A C 2.047 179.652 177.584 0.035 0.000 1.181 76 A CA 1.650 53.717 52.037 0.049 0.000 0.620 76 A CB -0.714 18.308 19.000 0.038 0.000 0.819 76 A HN 0.580 nan 8.150 nan 0.000 0.442 77 N N 0.074 118.797 118.700 0.037 0.000 2.104 77 N HA -0.121 4.619 4.740 -0.001 0.000 0.190 77 N C 1.701 177.225 175.510 0.023 0.000 1.024 77 N CA 1.997 55.063 53.050 0.028 0.000 0.853 77 N CB -0.885 37.620 38.487 0.030 0.000 1.008 77 N HN 0.499 nan 8.380 nan 0.000 0.424 78 T N 1.226 115.803 114.554 0.037 0.000 2.746 78 T HA -0.034 4.315 4.350 -0.001 0.000 0.267 78 T C 2.225 176.894 174.700 -0.052 0.000 1.039 78 T CA 0.690 62.784 62.100 -0.009 0.000 1.142 78 T CB -0.326 68.537 68.868 -0.008 0.000 0.866 78 T HN -0.017 nan 8.240 nan 0.000 0.444 79 V N 1.710 121.609 119.914 -0.024 0.000 2.407 79 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 79 V C 2.874 178.956 176.094 -0.020 0.000 1.055 79 V CA 1.653 63.938 62.300 -0.026 0.000 1.049 79 V CB -1.166 30.657 31.823 0.000 0.000 0.662 79 V HN 0.539 nan 8.190 nan 0.000 0.455 80 A N -0.335 122.480 122.820 -0.008 0.000 1.902 80 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 80 A C 2.393 179.969 177.584 -0.014 0.000 1.181 80 A CA 1.989 54.022 52.037 -0.006 0.000 0.623 80 A CB -0.610 18.391 19.000 0.001 0.000 0.818 80 A HN 0.332 nan 8.150 nan 0.000 0.443 81 V N -0.353 119.550 119.914 -0.019 0.000 2.261 81 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 81 V C 2.592 178.663 176.094 -0.037 0.000 1.047 81 V CA 2.030 64.316 62.300 -0.024 0.000 1.015 81 V CB -0.854 30.955 31.823 -0.024 0.000 0.642 81 V HN 0.368 nan 8.190 nan 0.000 0.446 82 V N 0.220 120.100 119.914 -0.057 0.000 2.287 82 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 82 V C 2.322 178.394 176.094 -0.038 0.000 1.053 82 V CA 2.322 64.583 62.300 -0.065 0.000 1.027 82 V CB -0.788 30.982 31.823 -0.090 0.000 0.646 82 V HN 0.551 nan 8.190 nan 0.000 0.447 83 D N 0.309 120.693 120.400 -0.027 0.000 2.116 83 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 83 D C 2.218 178.510 176.300 -0.013 0.000 0.998 83 D CA 1.836 55.827 54.000 -0.015 0.000 0.836 83 D CB -0.399 40.395 40.800 -0.009 0.000 0.951 83 D HN 0.452 nan 8.370 nan 0.000 0.449 84 A N 0.790 123.601 122.820 -0.014 0.000 1.898 84 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 84 A C 2.305 179.882 177.584 -0.012 0.000 1.181 84 A CA 2.270 54.300 52.037 -0.010 0.000 0.620 84 A CB -0.760 18.235 19.000 -0.008 0.000 0.819 84 A HN 0.238 nan 8.150 nan 0.000 0.442 85 A N -0.069 122.740 122.820 -0.019 0.000 1.877 85 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 85 A C 2.250 179.823 177.584 -0.018 0.000 1.186 85 A CA 1.488 53.512 52.037 -0.021 0.000 0.620 85 A CB -0.513 18.466 19.000 -0.034 0.000 0.822 85 A HN 0.526 nan 8.150 nan 0.000 0.443 86 R N -1.112 119.377 120.500 -0.018 0.000 2.091 86 R HA -0.190 4.149 4.340 -0.001 0.000 0.238 86 R C 2.431 178.727 176.300 -0.007 0.000 1.136 86 R CA 1.696 57.789 56.100 -0.011 0.000 0.959 86 R CB -0.370 29.925 30.300 -0.008 0.000 0.856 86 R HN 0.621 nan 8.270 nan 0.000 0.437 87 Q N 0.715 120.511 119.800 -0.007 0.000 2.050 87 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 87 Q C 1.927 177.925 176.000 -0.003 0.000 0.980 87 Q CA 2.090 57.891 55.803 -0.004 0.000 0.840 87 Q CB -0.292 28.444 28.738 -0.003 0.000 0.898 87 Q HN 0.361 nan 8.270 nan 0.000 0.424 88 A N -1.100 121.717 122.820 -0.005 0.000 2.067 88 A HA 0.208 4.527 4.320 -0.001 0.000 0.219 88 A C 1.589 179.171 177.584 -0.003 0.000 1.158 88 A CA 1.289 53.324 52.037 -0.004 0.000 0.661 88 A CB -0.730 18.268 19.000 -0.004 0.000 0.801 88 A HN 0.728 nan 8.150 nan 0.000 0.452 89 G N -2.069 106.728 108.800 -0.004 0.000 2.132 89 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.234 89 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.234 89 G C 0.063 174.960 174.900 -0.005 0.000 0.989 89 G CA 0.049 45.147 45.100 -0.003 0.000 0.676 89 G HN 0.805 nan 8.290 nan 0.000 0.522 90 V N 3.102 123.011 119.914 -0.009 0.000 2.455 90 V HA 0.396 4.516 4.120 -0.001 0.000 0.273 90 V C -0.969 175.113 176.094 -0.020 0.000 1.045 90 V CA -1.235 61.057 62.300 -0.013 0.000 0.976 90 V CB 1.260 33.074 31.823 -0.016 0.000 0.993 90 V HN 0.287 nan 8.190 nan 0.000 0.475 91 P HA 0.154 nan 4.420 nan 0.000 0.268 91 P C -0.878 176.392 177.300 -0.050 0.000 1.205 91 P CA -0.053 63.032 63.100 -0.024 0.000 0.771 91 P CB 0.771 32.462 31.700 -0.016 0.000 0.858 92 I N 4.133 124.667 120.570 -0.061 0.000 2.339 92 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 92 I C 0.700 176.735 176.117 -0.136 0.000 0.994 92 I CA -0.629 60.596 61.300 -0.125 0.000 1.191 92 I CB 0.617 38.539 38.000 -0.130 0.000 1.343 92 I HN 0.298 nan 8.210 nan 0.000 0.458 93 M N 5.663 125.148 119.600 -0.191 0.000 2.243 93 M HA 0.397 4.876 4.480 -0.001 0.000 0.324 93 M C -0.541 175.618 176.300 -0.235 0.000 1.031 93 M CA -0.483 54.731 55.300 -0.144 0.000 0.949 93 M CB 1.824 34.360 32.600 -0.106 0.000 1.615 93 M HN 0.373 nan 8.290 nan 0.000 0.430 94 H N 1.757 120.810 119.070 -0.028 0.000 2.489 94 H HA 0.537 5.093 4.556 -0.001 0.000 0.322 94 H C -0.632 174.686 175.328 -0.017 0.000 1.091 94 H CA -0.359 55.686 56.048 -0.005 0.000 1.291 94 H CB 1.648 31.410 29.762 -0.001 0.000 1.436 94 H HN 0.801 nan 8.280 nan 0.000 0.480 95 A N 6.131 129.010 122.820 0.100 0.000 2.938 95 A HA 0.316 4.636 4.320 -0.001 0.000 0.344 95 A C -2.546 175.054 177.584 0.027 0.000 1.142 95 A CA -1.443 50.606 52.037 0.019 0.000 0.841 95 A CB 0.145 19.119 19.000 -0.044 0.000 1.083 95 A HN 0.351 nan 8.150 nan 0.000 0.479 96 P HA 0.413 nan 4.420 nan 0.000 0.279 96 P C -0.419 176.803 177.300 -0.130 0.000 1.252 96 P CA -0.319 62.769 63.100 -0.020 0.000 0.811 96 P CB 1.501 33.197 31.700 -0.007 0.000 1.035 97 I N 1.545 121.969 120.570 -0.243 0.000 2.412 97 I HA 0.450 4.619 4.170 -0.001 0.000 0.296 97 I C -0.205 175.699 176.117 -0.355 0.000 0.987 97 I CA -0.116 60.943 61.300 -0.401 0.000 1.180 97 I CB 1.618 39.277 38.000 -0.568 0.000 1.340 97 I HN 0.491 nan 8.210 nan 0.000 0.455 98 T N 2.732 117.033 114.554 -0.422 0.000 2.864 98 T HA 0.645 4.995 4.350 -0.001 0.000 0.299 98 T C -1.040 173.310 174.700 -0.584 0.000 1.166 98 T CA -0.646 61.309 62.100 -0.241 0.000 1.007 98 T CB 1.684 70.471 68.868 -0.134 0.000 1.219 98 T HN 0.285 nan 8.240 nan 0.000 0.506 99 F N 0.366 120.332 119.950 0.025 0.000 2.588 99 F HA 0.689 5.215 4.527 -0.001 0.000 0.314 99 F C 0.472 176.194 175.800 -0.129 0.000 1.134 99 F CA -1.103 56.883 58.000 -0.024 0.000 0.961 99 F CB 1.927 40.952 39.000 0.042 0.000 1.239 99 F HN 1.039 nan 8.300 nan 0.000 0.448 100 A N 2.096 124.935 122.820 0.032 0.000 2.540 100 A HA 0.306 4.625 4.320 -0.001 0.000 0.239 100 A C 0.232 177.729 177.584 -0.145 0.000 1.061 100 A CA -0.299 51.713 52.037 -0.041 0.000 0.758 100 A CB -0.153 18.832 19.000 -0.024 0.000 0.991 100 A HN 0.813 nan 8.150 nan 0.000 0.502 101 E N 1.972 122.080 120.200 -0.152 0.000 2.414 101 E HA 0.391 4.741 4.350 -0.001 0.000 0.263 101 E C 0.969 177.437 176.600 -0.219 0.000 1.000 101 E CA 0.403 56.664 56.400 -0.232 0.000 0.914 101 E CB 0.264 29.892 29.700 -0.121 0.000 0.948 101 E HN 1.803 nan 8.360 nan 0.000 0.444 102 G N 2.739 111.362 108.800 -0.296 0.000 2.213 102 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.226 102 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.226 102 G C 0.272 175.161 174.900 -0.019 0.000 0.992 102 G CA -0.075 44.962 45.100 -0.105 0.000 0.632 102 G HN 0.716 nan 8.290 nan 0.000 0.511 103 Y N -1.460 118.852 120.300 0.019 0.000 4.079 103 Y HA -0.250 4.299 4.550 -0.001 0.000 0.223 103 Y C 2.055 177.966 175.900 0.019 0.000 1.155 103 Y CA 1.258 59.363 58.100 0.008 0.000 1.805 103 Y CB -1.816 36.595 38.460 -0.081 0.000 1.571 103 Y HN 0.871 nan 8.280 nan 0.000 0.654 104 G N -0.172 108.677 108.800 0.082 0.000 2.598 104 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.215 104 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.215 104 G C 1.145 176.087 174.900 0.069 0.000 1.131 104 G CA 0.627 45.763 45.100 0.059 0.000 0.785 104 G HN 0.613 nan 8.290 nan 0.000 0.539 105 E N -0.452 119.809 120.200 0.101 0.000 2.511 105 E HA 0.182 4.531 4.350 -0.001 0.000 0.196 105 E C 0.438 177.116 176.600 0.131 0.000 1.066 105 E CA -0.019 56.445 56.400 0.108 0.000 0.871 105 E CB 0.148 29.921 29.700 0.122 0.000 0.863 105 E HN 0.367 nan 8.360 nan 0.000 0.520 106 L N -0.628 120.676 121.223 0.135 0.000 2.279 106 L HA 0.305 4.644 4.340 -0.001 0.000 0.262 106 L C 0.454 177.357 176.870 0.055 0.000 1.019 106 L CA -1.094 53.809 54.840 0.106 0.000 0.823 106 L CB 1.660 43.785 42.059 0.109 0.000 1.358 106 L HN -0.192 nan 8.230 nan 0.000 0.432 107 T N 0.246 114.824 114.554 0.040 0.000 2.933 107 T HA 0.040 4.390 4.350 -0.001 0.000 0.306 107 T C 1.232 175.914 174.700 -0.031 0.000 1.045 107 T CA 0.712 62.824 62.100 0.020 0.000 1.143 107 T CB 0.846 69.750 68.868 0.060 0.000 1.003 107 T HN 0.772 nan 8.240 nan 0.000 0.540 108 R N 3.097 123.526 120.500 -0.119 0.000 2.241 108 R HA -0.031 4.309 4.340 -0.001 0.000 0.224 108 R C 1.013 177.106 176.300 -0.343 0.000 1.101 108 R CA 1.611 57.552 56.100 -0.266 0.000 0.995 108 R CB -0.821 29.231 30.300 -0.412 0.000 0.870 108 R HN 0.882 nan 8.270 nan 0.000 0.463 109 H N 0.265 119.352 119.070 0.028 0.000 2.336 109 H HA 0.306 4.862 4.556 -0.001 0.000 0.230 109 H C -2.500 172.862 175.328 0.057 0.000 1.426 109 H CA -2.769 53.300 56.048 0.036 0.000 1.359 109 H CB 0.715 30.504 29.762 0.044 0.000 1.555 109 H HN 0.369 nan 8.280 nan 0.000 0.512 110 P HA 0.122 nan 4.420 nan 0.000 0.274 110 P C -0.332 177.049 177.300 0.135 0.000 1.237 110 P CA -0.203 62.936 63.100 0.064 0.000 0.793 110 P CB 1.310 32.977 31.700 -0.055 0.000 0.977 111 Y N -1.890 118.419 120.300 0.016 0.000 2.665 111 Y HA 0.675 5.225 4.550 -0.001 0.000 0.336 111 Y C 0.543 176.449 175.900 0.010 0.000 1.085 111 Y CA -0.416 57.691 58.100 0.011 0.000 1.096 111 Y CB 0.576 39.045 38.460 0.016 0.000 1.301 111 Y HN 0.894 nan 8.280 nan 0.000 0.493 112 G N 1.339 110.212 108.800 0.121 0.000 2.641 112 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.254 112 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.254 112 G C 0.323 175.200 174.900 -0.039 0.000 1.315 112 G CA 0.431 45.535 45.100 0.006 0.000 0.907 112 G HN 1.417 nan 8.290 nan 0.000 0.572 113 I N 0.321 120.872 120.570 -0.033 0.000 2.236 113 I HA -0.135 4.035 4.170 -0.001 0.000 0.249 113 I C 2.618 178.715 176.117 -0.032 0.000 1.102 113 I CA 2.201 63.498 61.300 -0.006 0.000 1.365 113 I CB -0.347 37.666 38.000 0.022 0.000 1.051 113 I HN 0.470 nan 8.210 nan 0.000 0.420 114 L N -0.119 121.055 121.223 -0.082 0.000 2.291 114 L HA -0.183 4.157 4.340 -0.001 0.000 0.214 114 L C 2.449 179.223 176.870 -0.160 0.000 1.120 114 L CA 1.048 55.823 54.840 -0.109 0.000 0.799 114 L CB -0.656 41.339 42.059 -0.108 0.000 0.925 114 L HN 0.270 nan 8.230 nan 0.000 0.446 115 K N 0.602 120.930 120.400 -0.120 0.000 2.103 115 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 115 K C 1.975 178.502 176.600 -0.122 0.000 1.048 115 K CA 1.583 57.806 56.287 -0.106 0.000 0.930 115 K CB -0.268 32.214 32.500 -0.031 0.000 0.716 115 K HN 0.331 nan 8.250 nan 0.000 0.444 116 G N 0.130 108.880 108.800 -0.083 0.000 2.448 116 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.218 116 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.218 116 G C 1.420 176.253 174.900 -0.112 0.000 1.135 116 G CA 0.593 45.650 45.100 -0.071 0.000 0.784 116 G HN 0.195 nan 8.290 nan 0.000 0.543 117 V N 0.546 120.375 119.914 -0.141 0.000 2.307 117 V HA -0.146 3.973 4.120 -0.001 0.000 0.245 117 V C 2.969 178.822 176.094 -0.402 0.000 1.045 117 V CA 1.482 63.679 62.300 -0.172 0.000 1.024 117 V CB -0.227 31.520 31.823 -0.128 0.000 0.651 117 V HN 0.251 nan 8.190 nan 0.000 0.449 118 V N -0.028 119.523 119.914 -0.605 0.000 2.323 118 V HA -0.187 3.932 4.120 -0.001 0.000 0.244 118 V C 2.250 178.041 176.094 -0.506 0.000 1.041 118 V CA 1.965 63.673 62.300 -0.987 0.000 1.025 118 V CB -0.683 30.638 31.823 -0.837 0.000 0.656 118 V HN 0.500 nan 8.190 nan 0.000 0.451 119 D N 1.027 121.256 120.400 -0.285 0.000 2.144 119 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 119 D C 2.076 178.309 176.300 -0.111 0.000 0.984 119 D CA 1.657 55.566 54.000 -0.151 0.000 0.834 119 D CB -0.401 40.341 40.800 -0.097 0.000 0.955 119 D HN 0.496 nan 8.370 nan 0.000 0.465 120 G N -0.250 108.477 108.800 -0.121 0.000 2.985 120 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.209 120 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.209 120 G C 0.323 175.184 174.900 -0.065 0.000 1.165 120 G CA -0.245 44.806 45.100 -0.082 0.000 0.776 120 G HN 0.160 nan 8.290 nan 0.000 0.541 121 K N -0.594 119.772 120.400 -0.056 0.000 3.278 121 K HA -0.175 4.144 4.320 -0.001 0.000 0.270 121 K C 0.401 177.039 176.600 0.065 0.000 0.955 121 K CA 0.076 56.419 56.287 0.094 0.000 0.723 121 K CB -1.468 31.093 32.500 0.102 0.000 1.382 121 K HN 0.492 nan 8.250 nan 0.000 0.461 122 A N 0.322 123.147 122.820 0.008 0.000 2.303 122 A HA 0.717 5.037 4.320 -0.001 0.000 0.317 122 A C 0.471 178.110 177.584 0.092 0.000 1.149 122 A CA -0.317 51.622 52.037 -0.162 0.000 0.822 122 A CB 0.079 18.864 19.000 -0.359 0.000 1.131 122 A HN 0.461 nan 8.150 nan 0.000 0.493 123 F N -0.278 119.719 119.950 0.078 0.000 3.080 123 F HA -0.174 4.353 4.527 -0.001 0.000 0.292 123 F C 0.418 176.338 175.800 0.201 0.000 0.891 123 F CA 0.177 58.256 58.000 0.132 0.000 1.086 123 F CB -2.102 37.044 39.000 0.244 0.000 1.095 123 F HN 0.285 nan 8.300 nan 0.000 0.633 124 V N 1.116 121.155 119.914 0.207 0.000 2.572 124 V HA -0.018 4.101 4.120 -0.001 0.000 0.291 124 V C 1.022 177.162 176.094 0.078 0.000 1.039 124 V CA -0.445 61.917 62.300 0.104 0.000 1.055 124 V CB 1.273 33.101 31.823 0.008 0.000 0.969 124 V HN 0.227 nan 8.190 nan 0.000 0.482 125 K N 3.717 124.146 120.400 0.048 0.000 2.491 125 K HA 0.234 4.554 4.320 -0.001 0.000 0.279 125 K C 1.204 177.808 176.600 0.007 0.000 1.026 125 K CA 1.115 57.411 56.287 0.015 0.000 1.070 125 K CB -0.125 32.367 32.500 -0.014 0.000 0.887 125 K HN 1.089 nan 8.250 nan 0.000 0.481 126 G N 2.345 111.150 108.800 0.008 0.000 2.176 126 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.253 126 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.253 126 G C 0.171 175.089 174.900 0.030 0.000 0.979 126 G CA 0.506 45.612 45.100 0.011 0.000 0.641 126 G HN 0.814 nan 8.290 nan 0.000 0.530 127 T N -3.555 111.023 114.554 0.040 0.000 2.881 127 T HA 0.431 4.780 4.350 -0.001 0.000 0.278 127 T C 0.990 175.748 174.700 0.098 0.000 0.982 127 T CA 0.332 62.478 62.100 0.077 0.000 0.989 127 T CB 1.684 70.597 68.868 0.075 0.000 1.058 127 T HN 0.766 nan 8.240 nan 0.000 0.529 128 W N 1.699 122.980 121.300 -0.030 0.000 2.374 128 W HA 0.081 4.741 4.660 -0.000 0.000 0.288 128 W C 2.117 178.609 176.519 -0.044 0.000 1.218 128 W CA 1.587 58.912 57.345 -0.033 0.000 1.245 128 W CB -0.807 28.629 29.460 -0.039 0.000 1.126 128 W HN 0.904 nan 8.180 nan 0.000 0.545 129 G N 0.315 109.117 108.800 0.002 0.000 2.418 129 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 129 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 129 G C 1.576 176.311 174.900 -0.275 0.000 1.158 129 G CA 1.241 46.193 45.100 -0.246 0.000 0.771 129 G HN 0.441 nan 8.290 nan 0.000 0.545 130 A N 0.319 123.076 122.820 -0.105 0.000 2.119 130 A HA 0.627 4.946 4.320 -0.001 0.000 0.217 130 A C 1.671 179.223 177.584 -0.054 0.000 1.153 130 A CA 1.095 53.142 52.037 0.016 0.000 0.692 130 A CB -0.340 18.693 19.000 0.056 0.000 0.799 130 A HN 0.773 nan 8.150 nan 0.000 0.458 131 A N -0.221 122.497 122.820 -0.170 0.000 2.371 131 A HA 0.536 4.855 4.320 -0.001 0.000 0.257 131 A C 0.109 177.584 177.584 -0.182 0.000 1.089 131 A CA -0.429 51.507 52.037 -0.168 0.000 0.794 131 A CB -0.098 18.788 19.000 -0.191 0.000 1.029 131 A HN 0.359 nan 8.150 nan 0.000 0.488 132 I N 1.714 122.214 120.570 -0.116 0.000 2.648 132 I HA 0.032 4.201 4.170 -0.001 0.000 0.284 132 I C 0.769 176.834 176.117 -0.085 0.000 1.153 132 I CA 0.258 61.517 61.300 -0.069 0.000 1.426 132 I CB 1.058 38.989 38.000 -0.116 0.000 1.381 132 I HN 0.482 nan 8.210 nan 0.000 0.571 133 V N 7.153 127.053 119.914 -0.024 0.000 2.814 133 V HA -0.126 3.993 4.120 -0.001 0.000 0.307 133 V C 1.052 177.144 176.094 -0.004 0.000 1.089 133 V CA 0.322 62.609 62.300 -0.021 0.000 1.212 133 V CB 0.719 32.588 31.823 0.076 0.000 0.912 133 V HN 0.798 nan 8.190 nan 0.000 0.497 134 D N 3.756 124.158 120.400 0.004 0.000 2.144 134 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 134 D C 1.818 178.127 176.300 0.016 0.000 0.984 134 D CA 1.666 55.673 54.000 0.011 0.000 0.834 134 D CB 0.075 40.896 40.800 0.035 0.000 0.955 134 D HN 0.820 nan 8.370 nan 0.000 0.465 135 E N -0.110 120.111 120.200 0.034 0.000 2.265 135 E HA -0.035 4.314 4.350 -0.001 0.000 0.196 135 E C 1.132 177.744 176.600 0.019 0.000 0.996 135 E CA 0.478 56.898 56.400 0.033 0.000 0.832 135 E CB -0.016 29.715 29.700 0.051 0.000 0.756 135 E HN 0.295 nan 8.360 nan 0.000 0.491 136 L N -0.179 121.056 121.223 0.020 0.000 3.202 136 L HA 0.395 4.735 4.340 -0.001 0.000 0.278 136 L C 0.044 176.910 176.870 -0.007 0.000 1.268 136 L CA -0.750 54.103 54.840 0.022 0.000 1.034 136 L CB 0.494 42.548 42.059 -0.008 0.000 1.407 136 L HN -0.058 nan 8.230 nan 0.000 0.581 137 A N 1.069 123.862 122.820 -0.046 0.000 2.511 137 A HA 0.375 4.694 4.320 -0.001 0.000 0.242 137 A C -2.160 175.348 177.584 -0.126 0.000 1.069 137 A CA -0.712 51.256 52.037 -0.116 0.000 0.763 137 A CB -0.517 18.444 19.000 -0.065 0.000 1.001 137 A HN 0.025 nan 8.150 nan 0.000 0.498 138 P HA 0.236 nan 4.420 nan 0.000 0.267 138 P C -0.107 177.174 177.300 -0.032 0.000 1.209 138 P CA 0.082 63.107 63.100 -0.125 0.000 0.763 138 P CB 0.702 32.288 31.700 -0.191 0.000 0.816 139 V N 0.042 119.967 119.914 0.018 0.000 2.850 139 V HA 0.648 4.767 4.120 -0.001 0.000 0.315 139 V C 0.543 176.646 176.094 0.015 0.000 1.064 139 V CA -0.443 61.862 62.300 0.010 0.000 0.979 139 V CB 0.521 32.351 31.823 0.012 0.000 1.039 139 V HN 0.750 nan 8.190 nan 0.000 0.452 140 N N 1.699 120.403 118.700 0.008 0.000 2.524 140 N HA 0.199 4.939 4.740 -0.001 0.000 0.329 140 N C 1.582 177.100 175.510 0.013 0.000 1.153 140 N CA 1.516 54.572 53.050 0.008 0.000 0.804 140 N CB -1.370 37.121 38.487 0.006 0.000 1.031 140 N HN 2.745 nan 8.380 nan 0.000 0.574 141 G N 0.479 109.288 108.800 0.014 0.000 2.225 141 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.254 141 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.254 141 G C 0.135 175.049 174.900 0.024 0.000 0.988 141 G CA 0.410 45.520 45.100 0.017 0.000 0.625 141 G HN 1.052 nan 8.290 nan 0.000 0.527 142 D N 0.394 120.816 120.400 0.037 0.000 2.515 142 D HA 0.330 4.969 4.640 -0.001 0.000 0.232 142 D C 0.950 177.288 176.300 0.063 0.000 1.157 142 D CA 0.521 54.559 54.000 0.062 0.000 0.871 142 D CB 0.536 41.413 40.800 0.128 0.000 1.200 142 D HN 0.416 nan 8.370 nan 0.000 0.466 143 I N 1.161 121.768 120.570 0.060 0.000 2.437 143 I HA 0.207 4.376 4.170 -0.001 0.000 0.298 143 I C -0.323 175.841 176.117 0.078 0.000 0.984 143 I CA -0.800 60.528 61.300 0.047 0.000 1.214 143 I CB 1.691 39.703 38.000 0.021 0.000 1.365 143 I HN -0.047 nan 8.210 nan 0.000 0.469 144 V N 6.947 126.894 119.914 0.056 0.000 2.326 144 V HA 0.309 4.428 4.120 -0.001 0.000 0.281 144 V C 0.207 176.311 176.094 0.016 0.000 1.015 144 V CA -0.752 61.584 62.300 0.059 0.000 0.823 144 V CB 1.145 32.983 31.823 0.025 0.000 1.009 144 V HN 0.392 nan 8.190 nan 0.000 0.436 145 I N 4.365 124.937 120.570 0.004 0.000 2.683 145 I HA 0.158 4.327 4.170 -0.001 0.000 0.286 145 I C 0.746 176.836 176.117 -0.045 0.000 1.175 145 I CA 0.469 61.750 61.300 -0.033 0.000 1.429 145 I CB 0.103 38.063 38.000 -0.066 0.000 1.371 145 I HN 0.689 nan 8.210 nan 0.000 0.569 146 E N 3.368 123.537 120.200 -0.053 0.000 2.195 146 E HA 0.592 4.941 4.350 -0.001 0.000 0.271 146 E C 0.651 177.203 176.600 -0.079 0.000 0.923 146 E CA -0.258 56.103 56.400 -0.064 0.000 0.790 146 E CB 1.851 31.517 29.700 -0.058 0.000 1.155 146 E HN 0.817 nan 8.360 nan 0.000 0.402 147 G N 2.519 111.260 108.800 -0.099 0.000 2.253 147 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.209 147 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.209 147 G C 0.299 175.112 174.900 -0.145 0.000 0.997 147 G CA -0.248 44.787 45.100 -0.109 0.000 0.640 147 G HN 0.413 nan 8.290 nan 0.000 0.496 148 K N 0.973 121.277 120.400 -0.160 0.000 2.504 148 K HA 0.206 4.525 4.320 -0.001 0.000 0.278 148 K C 1.080 177.505 176.600 -0.291 0.000 1.025 148 K CA 0.396 56.572 56.287 -0.186 0.000 1.093 148 K CB 0.182 32.576 32.500 -0.177 0.000 0.873 148 K HN 0.223 nan 8.250 nan 0.000 0.483 149 R N 2.246 122.615 120.500 -0.219 0.000 2.541 149 R HA 0.162 4.501 4.340 -0.001 0.000 0.332 149 R C 0.440 176.752 176.300 0.020 0.000 0.951 149 R CA 0.093 56.038 56.100 -0.259 0.000 1.136 149 R CB 1.489 31.704 30.300 -0.142 0.000 1.449 149 R HN 0.757 nan 8.270 nan 0.000 0.531 150 G N -0.273 108.525 108.800 -0.003 0.000 3.243 150 G HA2 0.386 4.346 3.960 -0.001 0.000 0.248 150 G HA3 0.386 4.346 3.960 -0.001 0.000 0.248 150 G C 0.272 175.178 174.900 0.010 0.000 1.267 150 G CA -0.477 44.647 45.100 0.041 0.000 0.906 150 G HN -0.116 nan 8.290 nan 0.000 0.592 151 L N -0.182 121.051 121.223 0.018 0.000 2.200 151 L HA 0.226 4.565 4.340 -0.001 0.000 0.200 151 L C 0.793 177.670 176.870 0.012 0.000 1.072 151 L CA 0.690 55.541 54.840 0.019 0.000 0.787 151 L CB -1.057 41.017 42.059 0.026 0.000 0.957 151 L HN 0.412 nan 8.230 nan 0.000 0.459 152 D N 0.405 120.818 120.400 0.022 0.000 2.343 152 D HA 0.025 4.664 4.640 -0.001 0.000 0.255 152 D C 1.054 177.370 176.300 0.027 0.000 1.187 152 D CA 0.291 54.318 54.000 0.045 0.000 0.875 152 D CB 1.513 42.359 40.800 0.076 0.000 1.136 152 D HN 0.031 nan 8.370 nan 0.000 0.469 153 T N 3.421 117.962 114.554 -0.022 0.000 2.821 153 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 153 T C 1.587 176.195 174.700 -0.154 0.000 1.046 153 T CA 0.863 62.880 62.100 -0.138 0.000 1.139 153 T CB -0.315 68.393 68.868 -0.266 0.000 0.871 153 T HN 0.435 nan 8.240 nan 0.000 0.454 154 F N 1.454 121.393 119.950 -0.019 0.000 2.546 154 F HA 0.156 4.683 4.527 -0.001 0.000 0.298 154 F C 2.386 178.194 175.800 0.012 0.000 1.120 154 F CA 0.335 58.339 58.000 0.006 0.000 1.456 154 F CB -0.416 38.598 39.000 0.024 0.000 1.088 154 F HN 0.159 nan 8.300 nan 0.000 0.572 155 A N -0.877 122.031 122.820 0.148 0.000 2.081 155 A HA 0.052 4.371 4.320 -0.001 0.000 0.214 155 A C 1.628 179.246 177.584 0.057 0.000 1.158 155 A CA 1.147 53.243 52.037 0.099 0.000 0.724 155 A CB -0.417 18.626 19.000 0.072 0.000 0.826 155 A HN 0.252 nan 8.150 nan 0.000 0.463 156 S N -1.458 114.258 115.700 0.026 0.000 3.082 156 S HA 0.285 4.754 4.470 -0.001 0.000 0.253 156 S C 0.183 174.766 174.600 -0.028 0.000 0.961 156 S CA 0.343 58.541 58.200 -0.003 0.000 1.129 156 S CB -0.744 62.442 63.200 -0.022 0.000 1.083 156 S HN 0.735 nan 8.310 nan 0.000 0.605 157 T N -0.225 114.316 114.554 -0.021 0.000 2.864 157 T HA 0.519 4.869 4.350 -0.001 0.000 0.289 157 T C 0.046 174.740 174.700 -0.011 0.000 1.082 157 T CA -0.455 61.618 62.100 -0.044 0.000 1.009 157 T CB 1.145 69.960 68.868 -0.090 0.000 1.234 157 T HN 0.036 nan 8.240 nan 0.000 0.526 158 N N 0.442 119.131 118.700 -0.019 0.000 2.362 158 N HA 0.066 4.805 4.740 -0.001 0.000 0.204 158 N C 1.276 176.826 175.510 0.068 0.000 1.166 158 N CA -0.221 52.848 53.050 0.031 0.000 0.831 158 N CB -0.464 38.014 38.487 -0.015 0.000 1.008 158 N HN 0.497 nan 8.380 nan 0.000 0.472 159 L N 0.506 121.713 121.223 -0.025 0.000 1.976 159 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 159 L C 1.746 178.637 176.870 0.035 0.000 1.071 159 L CA 1.921 56.694 54.840 -0.112 0.000 0.746 159 L CB -0.900 40.906 42.059 -0.421 0.000 0.890 159 L HN 0.047 nan 8.230 nan 0.000 0.432 160 D N -0.948 119.574 120.400 0.202 0.000 2.106 160 D HA -0.304 4.335 4.640 -0.001 0.000 0.191 160 D C 2.140 178.615 176.300 0.292 0.000 0.997 160 D CA 1.724 55.973 54.000 0.415 0.000 0.834 160 D CB -0.390 40.690 40.800 0.466 0.000 0.956 160 D HN 0.404 nan 8.370 nan 0.000 0.448 161 F N 0.854 120.881 119.950 0.128 0.000 2.087 161 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 161 F C 2.315 178.160 175.800 0.075 0.000 1.100 161 F CA 1.558 59.609 58.000 0.085 0.000 1.226 161 F CB -0.194 38.837 39.000 0.051 0.000 0.983 161 F HN 0.005 nan 8.300 nan 0.000 0.479 162 I N -0.554 120.173 120.570 0.261 0.000 2.333 162 I HA -0.266 3.903 4.170 -0.001 0.000 0.246 162 I C 2.290 178.443 176.117 0.058 0.000 1.106 162 I CA 0.855 62.253 61.300 0.163 0.000 1.411 162 I CB -0.473 37.619 38.000 0.153 0.000 1.082 162 I HN 0.163 nan 8.210 nan 0.000 0.420 163 L N 0.242 121.517 121.223 0.087 0.000 2.042 163 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 163 L C 2.808 179.759 176.870 0.134 0.000 1.076 163 L CA 1.248 56.160 54.840 0.119 0.000 0.749 163 L CB -0.595 41.571 42.059 0.178 0.000 0.893 163 L HN 0.217 nan 8.230 nan 0.000 0.432 164 R N -0.724 119.839 120.500 0.105 0.000 2.062 164 R HA -0.067 4.273 4.340 -0.001 0.000 0.229 164 R C 2.502 178.740 176.300 -0.103 0.000 1.128 164 R CA 1.310 57.411 56.100 0.003 0.000 0.960 164 R CB -1.166 29.107 30.300 -0.046 0.000 0.855 164 R HN 0.209 nan 8.270 nan 0.000 0.432 165 S N 0.955 116.520 115.700 -0.224 0.000 2.387 165 S HA -0.125 4.344 4.470 -0.001 0.000 0.230 165 S C 1.457 176.005 174.600 -0.086 0.000 1.035 165 S CA 1.432 59.495 58.200 -0.230 0.000 1.014 165 S CB 0.048 63.058 63.200 -0.316 0.000 0.836 165 S HN 0.295 nan 8.310 nan 0.000 0.466 166 K N -0.180 120.199 120.400 -0.035 0.000 2.444 166 K HA 0.201 4.520 4.320 -0.001 0.000 0.193 166 K C 1.084 177.686 176.600 0.004 0.000 1.024 166 K CA 0.477 56.761 56.287 -0.004 0.000 1.077 166 K CB 0.023 32.531 32.500 0.014 0.000 0.833 166 K HN 0.435 nan 8.250 nan 0.000 0.517 167 G N 1.675 110.477 108.800 0.004 0.000 2.221 167 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.265 167 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.265 167 G C 0.010 174.938 174.900 0.047 0.000 1.041 167 G CA -0.074 45.034 45.100 0.014 0.000 0.807 167 G HN 0.133 nan 8.290 nan 0.000 0.502 168 V N 1.347 121.315 119.914 0.089 0.000 2.455 168 V HA 0.423 4.542 4.120 -0.001 0.000 0.273 168 V C 0.973 177.209 176.094 0.237 0.000 1.045 168 V CA 0.607 62.983 62.300 0.127 0.000 0.976 168 V CB 1.547 33.433 31.823 0.105 0.000 0.993 168 V HN 0.553 nan 8.190 nan 0.000 0.475 169 D N 1.684 122.197 120.400 0.190 0.000 2.500 169 D HA 0.083 4.722 4.640 -0.001 0.000 0.217 169 D C 0.320 176.784 176.300 0.275 0.000 1.159 169 D CA -0.063 54.085 54.000 0.246 0.000 0.828 169 D CB 0.646 41.485 40.800 0.065 0.000 1.039 169 D HN 0.443 nan 8.370 nan 0.000 0.512 170 T N 1.729 116.396 114.554 0.188 0.000 2.841 170 T HA 0.567 4.917 4.350 -0.001 0.000 0.285 170 T C -0.111 174.631 174.700 0.069 0.000 0.991 170 T CA -0.775 61.403 62.100 0.130 0.000 0.966 170 T CB 1.622 70.537 68.868 0.077 0.000 0.962 170 T HN 0.209 nan 8.240 nan 0.000 0.438 171 I N 0.116 120.707 120.570 0.036 0.000 2.465 171 I HA 0.818 4.988 4.170 -0.001 0.000 0.291 171 I C -1.076 175.027 176.117 -0.023 0.000 1.014 171 I CA -1.265 60.011 61.300 -0.040 0.000 1.093 171 I CB 1.751 39.667 38.000 -0.140 0.000 1.267 171 I HN 0.213 nan 8.210 nan 0.000 0.431 172 V N 7.123 127.017 119.914 -0.034 0.000 2.347 172 V HA 0.443 4.562 4.120 -0.001 0.000 0.280 172 V C 0.147 176.219 176.094 -0.036 0.000 1.021 172 V CA -0.395 61.890 62.300 -0.024 0.000 0.847 172 V CB 1.405 33.217 31.823 -0.019 0.000 0.990 172 V HN 0.587 nan 8.190 nan 0.000 0.444 173 L N 4.523 125.727 121.223 -0.032 0.000 2.317 173 L HA 0.930 5.270 4.340 -0.001 0.000 0.281 173 L C 0.537 177.412 176.870 0.009 0.000 1.024 173 L CA -0.208 54.614 54.840 -0.031 0.000 0.810 173 L CB 1.951 43.970 42.059 -0.067 0.000 1.240 173 L HN 0.767 nan 8.230 nan 0.000 0.427 174 G N 0.612 109.443 108.800 0.052 0.000 2.690 174 G HA2 0.741 4.700 3.960 -0.001 0.000 0.293 174 G HA3 0.741 4.700 3.960 -0.001 0.000 0.293 174 G C -0.682 174.300 174.900 0.136 0.000 1.399 174 G CA 0.029 45.197 45.100 0.113 0.000 0.890 174 G HN 0.957 nan 8.290 nan 0.000 0.485 175 G N -0.962 107.772 108.800 -0.109 0.000 2.236 175 G HA2 0.400 4.359 3.960 -0.001 0.000 0.231 175 G HA3 0.400 4.359 3.960 -0.001 0.000 0.231 175 G C -1.430 173.069 174.900 -0.667 0.000 1.334 175 G CA -0.646 44.129 45.100 -0.542 0.000 1.137 175 G HN 0.959 nan 8.290 nan 0.000 0.482 176 F N 0.049 119.794 119.950 -0.342 0.000 2.577 176 F HA 0.769 5.295 4.527 -0.001 0.000 0.318 176 F C 0.475 176.136 175.800 -0.232 0.000 1.065 176 F CA -0.890 56.861 58.000 -0.415 0.000 0.929 176 F CB 2.030 40.474 39.000 -0.927 0.000 1.237 176 F HN 0.378 nan 8.300 nan 0.000 0.468 177 L N 1.352 122.578 121.223 0.005 0.000 2.357 177 L HA 0.333 4.672 4.340 -0.001 0.000 0.273 177 L C 1.200 178.071 176.870 0.002 0.000 1.080 177 L CA -0.324 54.493 54.840 -0.037 0.000 0.803 177 L CB 1.218 43.284 42.059 0.011 0.000 1.174 177 L HN 0.758 nan 8.230 nan 0.000 0.443 178 T N 0.512 115.067 114.554 0.001 0.000 2.620 178 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 178 T C 1.347 176.103 174.700 0.093 0.000 1.044 178 T CA 2.234 64.364 62.100 0.049 0.000 1.161 178 T CB -0.291 68.558 68.868 -0.032 0.000 0.862 178 T HN 0.800 nan 8.240 nan 0.000 0.438 179 N N -0.193 118.537 118.700 0.050 0.000 2.270 179 N HA 0.108 4.847 4.740 -0.001 0.000 0.198 179 N C 1.273 176.819 175.510 0.060 0.000 1.117 179 N CA 0.008 53.094 53.050 0.060 0.000 0.845 179 N CB -0.509 37.995 38.487 0.028 0.000 0.980 179 N HN 0.473 nan 8.380 nan 0.000 0.486 180 C N -0.592 118.743 119.300 0.058 0.000 3.204 180 C HA 0.309 4.768 4.460 -0.001 0.000 0.159 180 C C 2.504 177.520 174.990 0.043 0.000 2.514 180 C CA 0.349 59.400 59.018 0.055 0.000 1.044 180 C CB -0.165 27.619 27.740 0.074 0.000 1.400 180 C HN 0.508 nan 8.230 nan 0.000 0.704 181 C N 1.441 120.771 119.300 0.051 0.000 2.466 181 C HA 0.026 4.485 4.460 -0.001 0.000 0.278 181 C C 2.576 177.574 174.990 0.013 0.000 1.288 181 C CA 1.166 60.206 59.018 0.036 0.000 1.722 181 C CB -1.336 26.438 27.740 0.056 0.000 2.017 181 C HN 0.634 nan 8.230 nan 0.000 0.488 182 V N 0.941 120.865 119.914 0.016 0.000 2.295 182 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 182 V C 2.507 178.572 176.094 -0.049 0.000 1.049 182 V CA 2.245 64.540 62.300 -0.009 0.000 1.024 182 V CB -0.756 31.084 31.823 0.028 0.000 0.648 182 V HN 0.597 nan 8.190 nan 0.000 0.447 183 E N 0.019 120.218 120.200 -0.000 0.000 2.072 183 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 183 E C 2.393 178.920 176.600 -0.121 0.000 0.985 183 E CA 1.385 57.754 56.400 -0.052 0.000 0.801 183 E CB -0.059 29.678 29.700 0.061 0.000 0.750 183 E HN 0.561 nan 8.360 nan 0.000 0.452 184 S N -0.151 115.513 115.700 -0.061 0.000 2.370 184 S HA -0.147 4.323 4.470 -0.001 0.000 0.226 184 S C 1.998 176.582 174.600 -0.027 0.000 1.033 184 S CA 1.643 59.808 58.200 -0.057 0.000 1.011 184 S CB -0.347 62.848 63.200 -0.008 0.000 0.852 184 S HN 0.359 nan 8.310 nan 0.000 0.457 185 T N 2.194 116.753 114.554 0.009 0.000 2.821 185 T HA -0.020 4.329 4.350 -0.001 0.000 0.267 185 T C 1.768 176.532 174.700 0.107 0.000 1.046 185 T CA 1.150 63.315 62.100 0.108 0.000 1.139 185 T CB -0.270 68.615 68.868 0.028 0.000 0.871 185 T HN 0.329 nan 8.240 nan 0.000 0.454 186 M N 0.813 120.385 119.600 -0.046 0.000 2.080 186 M HA -0.151 4.329 4.480 -0.001 0.000 0.260 186 M C 2.403 178.647 176.300 -0.092 0.000 1.068 186 M CA 1.704 56.946 55.300 -0.097 0.000 1.109 186 M CB -0.114 32.317 32.600 -0.282 0.000 1.342 186 M HN 0.094 nan 8.290 nan 0.000 0.405 187 R N -0.820 119.516 120.500 -0.273 0.000 2.073 187 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 187 R C 2.086 178.329 176.300 -0.095 0.000 1.134 187 R CA 2.202 58.031 56.100 -0.450 0.000 0.952 187 R CB -0.807 29.096 30.300 -0.661 0.000 0.850 187 R HN 0.429 nan 8.270 nan 0.000 0.433 188 T N -0.213 114.298 114.554 -0.072 0.000 2.746 188 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 188 T C 1.906 176.462 174.700 -0.241 0.000 1.039 188 T CA 1.420 63.450 62.100 -0.117 0.000 1.142 188 T CB -0.582 68.240 68.868 -0.078 0.000 0.866 188 T HN 0.545 nan 8.240 nan 0.000 0.444 189 G N 0.046 108.738 108.800 -0.179 0.000 2.440 189 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 189 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 189 G C 1.364 176.367 174.900 0.171 0.000 1.154 189 G CA 0.847 45.920 45.100 -0.045 0.000 0.767 189 G HN 0.513 nan 8.290 nan 0.000 0.552 190 Y N 1.591 121.934 120.300 0.071 0.000 2.128 190 Y HA -0.139 4.411 4.550 -0.001 0.000 0.284 190 Y C 2.853 178.789 175.900 0.061 0.000 1.154 190 Y CA 2.100 60.270 58.100 0.118 0.000 1.149 190 Y CB 0.047 38.666 38.460 0.265 0.000 0.976 190 Y HN 0.207 nan 8.280 nan 0.000 0.505 191 E N 0.145 120.405 120.200 0.100 0.000 2.150 191 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 191 E C 1.819 178.349 176.600 -0.117 0.000 0.985 191 E CA 1.119 57.514 56.400 -0.009 0.000 0.814 191 E CB -0.254 29.462 29.700 0.027 0.000 0.752 191 E HN 0.572 nan 8.360 nan 0.000 0.466 192 R N -0.228 120.188 120.500 -0.141 0.000 2.335 192 R HA 0.129 4.468 4.340 -0.001 0.000 0.223 192 R C 0.984 177.084 176.300 -0.333 0.000 0.940 192 R CA 0.504 56.476 56.100 -0.214 0.000 1.086 192 R CB 0.329 30.503 30.300 -0.210 0.000 1.073 192 R HN 0.189 nan 8.270 nan 0.000 0.504 193 G N 0.943 109.581 108.800 -0.269 0.000 2.143 193 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.249 193 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.249 193 G C 0.014 174.753 174.900 -0.268 0.000 0.981 193 G CA -0.299 44.623 45.100 -0.297 0.000 0.665 193 G HN 0.208 nan 8.290 nan 0.000 0.528 194 F N 0.405 120.305 119.950 -0.082 0.000 2.450 194 F HA 0.477 5.003 4.527 -0.001 0.000 0.339 194 F C 1.296 177.098 175.800 0.004 0.000 1.146 194 F CA -0.318 57.671 58.000 -0.018 0.000 1.267 194 F CB 0.662 39.679 39.000 0.029 0.000 1.178 194 F HN 0.090 nan 8.300 nan 0.000 0.585 195 R N 2.194 122.826 120.500 0.220 0.000 2.210 195 R HA 0.469 4.808 4.340 -0.001 0.000 0.338 195 R C -1.717 174.678 176.300 0.159 0.000 1.062 195 R CA -0.252 55.939 56.100 0.153 0.000 0.902 195 R CB 0.303 30.663 30.300 0.100 0.000 1.050 195 R HN 0.518 nan 8.270 nan 0.000 0.461 196 V N 7.457 127.465 119.914 0.157 0.000 2.347 196 V HA 0.327 4.447 4.120 -0.001 0.000 0.280 196 V C 0.132 176.261 176.094 0.058 0.000 1.021 196 V CA -0.601 61.762 62.300 0.106 0.000 0.847 196 V CB 1.421 33.318 31.823 0.122 0.000 0.990 196 V HN 0.702 nan 8.190 nan 0.000 0.444 197 I N 4.745 125.331 120.570 0.027 0.000 2.354 197 I HA 0.386 4.555 4.170 -0.001 0.000 0.292 197 I C 0.500 176.606 176.117 -0.017 0.000 0.989 197 I CA -0.094 61.215 61.300 0.015 0.000 1.188 197 I CB 2.054 40.068 38.000 0.023 0.000 1.342 197 I HN 0.695 nan 8.210 nan 0.000 0.457 198 T N 4.839 119.376 114.554 -0.027 0.000 2.749 198 T HA 0.542 4.892 4.350 -0.001 0.000 0.287 198 T C -0.215 174.535 174.700 0.083 0.000 0.970 198 T CA -0.778 61.301 62.100 -0.034 0.000 0.980 198 T CB 0.746 69.476 68.868 -0.230 0.000 0.924 198 T HN 0.289 nan 8.240 nan 0.000 0.456 199 L N 4.668 125.939 121.223 0.080 0.000 2.536 199 L HA 0.175 4.514 4.340 -0.001 0.000 0.282 199 L C 2.137 179.084 176.870 0.128 0.000 1.147 199 L CA -0.489 54.403 54.840 0.087 0.000 0.936 199 L CB 0.016 42.113 42.059 0.063 0.000 1.279 199 L HN 1.001 nan 8.230 nan 0.000 0.461 200 T N -2.423 112.203 114.554 0.120 0.000 2.881 200 T HA -0.158 4.191 4.350 -0.001 0.000 0.270 200 T C 1.002 175.744 174.700 0.070 0.000 1.068 200 T CA 1.167 63.315 62.100 0.080 0.000 1.131 200 T CB -0.194 68.695 68.868 0.036 0.000 0.871 200 T HN 0.678 nan 8.240 nan 0.000 0.479 201 D N -0.567 119.875 120.400 0.071 0.000 2.424 201 D HA 0.141 4.780 4.640 -0.001 0.000 0.220 201 D C 0.368 176.702 176.300 0.056 0.000 1.150 201 D CA -0.652 53.388 54.000 0.068 0.000 0.831 201 D CB -0.964 39.863 40.800 0.044 0.000 0.981 201 D HN 0.474 nan 8.370 nan 0.000 0.500 202 C N 1.053 120.390 119.300 0.062 0.000 2.741 202 C HA 0.500 4.960 4.460 -0.001 0.000 0.267 202 C C 0.315 175.301 174.990 -0.006 0.000 1.549 202 C CA -0.693 58.359 59.018 0.056 0.000 1.772 202 C CB -0.942 26.851 27.740 0.088 0.000 2.962 202 C HN 0.334 nan 8.230 nan 0.000 0.514 203 V N -1.814 118.080 119.914 -0.033 0.000 3.130 203 V HA 1.067 5.187 4.120 -0.001 0.000 0.310 203 V C -0.506 175.492 176.094 -0.160 0.000 1.158 203 V CA -0.599 61.614 62.300 -0.145 0.000 1.029 203 V CB 1.684 33.515 31.823 0.014 0.000 1.057 203 V HN 0.318 nan 8.190 nan 0.000 0.436 204 A N 1.043 123.652 122.820 -0.352 0.000 2.606 204 A HA 1.092 5.411 4.320 -0.001 0.000 0.293 204 A C -0.468 177.055 177.584 -0.102 0.000 1.082 204 A CA -0.243 51.654 52.037 -0.232 0.000 0.685 204 A CB 1.551 20.351 19.000 -0.334 0.000 1.284 204 A HN 2.642 nan 8.150 nan 0.000 0.408 205 A N -0.601 122.213 122.820 -0.011 0.000 2.569 205 A HA 0.759 5.078 4.320 -0.001 0.000 0.290 205 A C 0.835 178.425 177.584 0.011 0.000 1.136 205 A CA 0.383 52.433 52.037 0.021 0.000 0.710 205 A CB 0.332 19.372 19.000 0.067 0.000 1.303 205 A HN 1.972 nan 8.150 nan 0.000 0.413 206 T N -1.602 112.970 114.554 0.031 0.000 3.072 206 T HA 0.213 4.562 4.350 -0.001 0.000 0.266 206 T C 0.759 175.461 174.700 0.004 0.000 1.127 206 T CA 1.316 63.435 62.100 0.031 0.000 1.107 206 T CB -0.660 68.243 68.868 0.058 0.000 0.910 206 T HN 1.813 nan 8.240 nan 0.000 0.513 207 S N -0.958 114.739 115.700 -0.005 0.000 2.588 207 S HA 0.531 5.001 4.470 -0.001 0.000 0.275 207 S C 0.406 174.978 174.600 -0.046 0.000 1.130 207 S CA -0.830 57.353 58.200 -0.029 0.000 0.855 207 S CB 2.180 65.371 63.200 -0.016 0.000 1.116 207 S HN 0.003 nan 8.310 nan 0.000 0.472 208 Q N 0.794 120.539 119.800 -0.091 0.000 2.083 208 Q HA 0.082 4.422 4.340 -0.001 0.000 0.198 208 Q C 2.300 178.257 176.000 -0.072 0.000 0.969 208 Q CA 2.560 58.278 55.803 -0.141 0.000 0.838 208 Q CB -0.942 27.653 28.738 -0.239 0.000 0.900 208 Q HN 0.958 nan 8.270 nan 0.000 0.436 209 E N 0.867 121.031 120.200 -0.061 0.000 2.051 209 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 209 E C 1.803 178.379 176.600 -0.041 0.000 0.991 209 E CA 1.522 57.893 56.400 -0.048 0.000 0.799 209 E CB -0.861 28.821 29.700 -0.030 0.000 0.748 209 E HN 0.691 nan 8.360 nan 0.000 0.449 210 E N -0.906 119.283 120.200 -0.018 0.000 2.070 210 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 210 E C 2.166 178.742 176.600 -0.041 0.000 1.004 210 E CA 1.524 57.916 56.400 -0.014 0.000 0.805 210 E CB -0.294 29.412 29.700 0.010 0.000 0.744 210 E HN 0.813 nan 8.360 nan 0.000 0.451 211 H N 0.523 119.513 119.070 -0.134 0.000 2.319 211 H HA -0.093 4.462 4.556 -0.001 0.000 0.299 211 H C 1.826 177.003 175.328 -0.252 0.000 1.092 211 H CA 2.036 57.975 56.048 -0.182 0.000 1.302 211 H CB 0.135 29.800 29.762 -0.162 0.000 1.373 211 H HN 0.039 nan 8.280 nan 0.000 0.497 212 N N -0.218 118.402 118.700 -0.132 0.000 2.216 212 N HA -0.149 4.590 4.740 -0.001 0.000 0.183 212 N C 2.053 177.325 175.510 -0.397 0.000 1.017 212 N CA 1.213 54.124 53.050 -0.232 0.000 0.861 212 N CB -0.999 37.405 38.487 -0.137 0.000 0.986 212 N HN 0.701 nan 8.380 nan 0.000 0.428 213 N N 1.062 119.553 118.700 -0.348 0.000 2.043 213 N HA -0.112 4.627 4.740 -0.001 0.000 0.193 213 N C 1.993 177.241 175.510 -0.435 0.000 1.037 213 N CA 2.070 54.846 53.050 -0.456 0.000 0.851 213 N CB -0.925 37.489 38.487 -0.120 0.000 1.027 213 N HN 0.349 nan 8.380 nan 0.000 0.422 214 A N 0.449 123.081 122.820 -0.314 0.000 1.865 214 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 214 A C 2.397 179.671 177.584 -0.517 0.000 1.191 214 A CA 1.586 53.457 52.037 -0.276 0.000 0.623 214 A CB -0.469 18.371 19.000 -0.267 0.000 0.826 214 A HN 0.590 nan 8.150 nan 0.000 0.444 215 I N -0.462 119.596 120.570 -0.854 0.000 2.315 215 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 215 I C 2.624 178.491 176.117 -0.417 0.000 1.117 215 I CA 1.376 62.114 61.300 -0.937 0.000 1.404 215 I CB -0.108 37.399 38.000 -0.822 0.000 1.071 215 I HN 0.235 nan 8.210 nan 0.000 0.419 216 S N -0.445 114.997 115.700 -0.430 0.000 2.377 216 S HA -0.093 4.376 4.470 -0.001 0.000 0.223 216 S C 1.715 176.242 174.600 -0.122 0.000 1.030 216 S CA 1.158 59.160 58.200 -0.330 0.000 0.970 216 S CB -0.121 62.768 63.200 -0.518 0.000 0.830 216 S HN 0.333 nan 8.310 nan 0.000 0.473 217 Y N 1.162 121.442 120.300 -0.032 0.000 2.396 217 Y HA 0.259 4.808 4.550 -0.001 0.000 0.292 217 Y C 1.945 177.880 175.900 0.057 0.000 1.128 217 Y CA -0.254 57.850 58.100 0.007 0.000 1.194 217 Y CB -0.625 37.839 38.460 0.007 0.000 1.124 217 Y HN 0.144 nan 8.280 nan 0.000 0.543 218 D N -0.819 119.741 120.400 0.266 0.000 2.262 218 D HA -0.001 4.638 4.640 -0.001 0.000 0.212 218 D C 2.095 178.652 176.300 0.428 0.000 0.964 218 D CA 0.602 54.807 54.000 0.341 0.000 0.875 218 D CB -0.550 40.456 40.800 0.343 0.000 0.996 218 D HN 0.212 nan 8.370 nan 0.000 0.497 219 F N 1.133 121.123 119.950 0.067 0.000 2.095 219 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 219 F C -0.467 175.353 175.800 0.033 0.000 1.104 219 F CA 0.724 58.753 58.000 0.049 0.000 1.232 219 F CB -1.112 37.879 39.000 -0.014 0.000 0.987 219 F HN 0.049 nan 8.300 nan 0.000 0.475 220 P HA -0.178 nan 4.420 nan 0.000 0.221 220 P C 1.410 178.670 177.300 -0.066 0.000 1.145 220 P CA 1.501 64.635 63.100 0.058 0.000 0.795 220 P CB -0.140 31.591 31.700 0.053 0.000 0.775 221 M N -2.724 116.796 119.600 -0.134 0.000 2.132 221 M HA -0.069 4.411 4.480 -0.001 0.000 0.263 221 M C 0.800 176.559 176.300 -0.902 0.000 1.065 221 M CA 1.839 56.827 55.300 -0.519 0.000 1.122 221 M CB -0.351 31.823 32.600 -0.710 0.000 1.365 221 M HN -0.095 nan 8.290 nan 0.000 0.411 222 F N -0.876 118.830 119.950 -0.406 0.000 2.688 222 F HA 0.258 4.784 4.527 -0.001 0.000 0.310 222 F C 0.691 176.328 175.800 -0.271 0.000 1.098 222 F CA -0.538 57.062 58.000 -0.666 0.000 1.228 222 F CB 0.359 39.105 39.000 -0.423 0.000 1.042 222 F HN -0.019 nan 8.300 nan 0.000 0.557 223 S N -1.299 114.393 115.700 -0.013 0.000 2.643 223 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 223 S C -1.308 173.320 174.600 0.046 0.000 1.166 223 S CA -0.889 57.334 58.200 0.038 0.000 0.815 223 S CB 1.806 64.966 63.200 -0.066 0.000 1.139 223 S HN -0.237 nan 8.310 nan 0.000 0.472 224 V N 2.410 122.357 119.914 0.055 0.000 2.294 224 V HA 0.463 4.582 4.120 -0.001 0.000 0.272 224 V C -2.606 173.523 176.094 0.058 0.000 1.027 224 V CA -1.699 60.634 62.300 0.055 0.000 0.823 224 V CB 0.640 32.496 31.823 0.055 0.000 1.030 224 V HN 0.716 nan 8.190 nan 0.000 0.457 225 P HA 0.441 nan 4.420 nan 0.000 0.281 225 P C -0.532 176.815 177.300 0.077 0.000 1.252 225 P CA -0.048 63.120 63.100 0.113 0.000 0.778 225 P CB 0.651 32.441 31.700 0.151 0.000 0.895 226 M N 1.264 120.908 119.600 0.075 0.000 2.531 226 M HA 0.333 4.812 4.480 -0.001 0.000 0.286 226 M C 0.327 176.657 176.300 0.050 0.000 1.232 226 M CA -0.695 54.636 55.300 0.052 0.000 0.877 226 M CB 2.699 35.323 32.600 0.040 0.000 1.726 226 M HN 0.245 nan 8.290 nan 0.000 0.463 227 T N -1.523 113.053 114.554 0.037 0.000 2.788 227 T HA 0.240 4.589 4.350 -0.001 0.000 0.287 227 T C 1.172 175.889 174.700 0.029 0.000 1.007 227 T CA -0.128 61.991 62.100 0.033 0.000 1.005 227 T CB 0.793 69.675 68.868 0.024 0.000 1.012 227 T HN 0.781 nan 8.240 nan 0.000 0.530 228 S N 0.857 116.573 115.700 0.026 0.000 2.382 228 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 228 S C 2.403 177.011 174.600 0.014 0.000 1.027 228 S CA 0.584 58.796 58.200 0.020 0.000 0.991 228 S CB -1.169 62.043 63.200 0.019 0.000 0.823 228 S HN 1.010 nan 8.310 nan 0.000 0.469 229 A N 2.645 125.473 122.820 0.013 0.000 1.902 229 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 229 A C 1.958 179.548 177.584 0.010 0.000 1.181 229 A CA 1.663 53.706 52.037 0.010 0.000 0.623 229 A CB -0.854 18.151 19.000 0.008 0.000 0.818 229 A HN 0.449 nan 8.150 nan 0.000 0.443 230 D N -0.232 120.177 120.400 0.014 0.000 2.123 230 D HA -0.112 4.527 4.640 -0.001 0.000 0.196 230 D C 2.026 178.333 176.300 0.013 0.000 0.992 230 D CA 1.530 55.539 54.000 0.014 0.000 0.833 230 D CB -0.416 40.395 40.800 0.018 0.000 0.954 230 D HN 0.235 nan 8.370 nan 0.000 0.455 231 V N 0.946 120.868 119.914 0.014 0.000 2.453 231 V HA -0.148 3.971 4.120 -0.001 0.000 0.247 231 V C 2.487 178.584 176.094 0.006 0.000 1.048 231 V CA 0.757 63.063 62.300 0.011 0.000 1.049 231 V CB -0.213 31.617 31.823 0.011 0.000 0.672 231 V HN 0.148 nan 8.190 nan 0.000 0.457 232 I N 0.495 121.068 120.570 0.005 0.000 2.179 232 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 232 I C 2.653 178.772 176.117 0.003 0.000 1.088 232 I CA 1.579 62.880 61.300 0.002 0.000 1.357 232 I CB -0.487 37.514 38.000 0.002 0.000 1.051 232 I HN 0.288 nan 8.210 nan 0.000 0.409 233 A N 0.557 123.380 122.820 0.005 0.000 1.902 233 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 233 A C 2.518 180.106 177.584 0.006 0.000 1.181 233 A CA 1.862 53.903 52.037 0.005 0.000 0.623 233 A CB -0.938 18.066 19.000 0.007 0.000 0.818 233 A HN 0.438 nan 8.150 nan 0.000 0.443 234 A N -0.526 122.298 122.820 0.007 0.000 1.972 234 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 234 A C 2.062 179.649 177.584 0.005 0.000 1.169 234 A CA 1.510 53.551 52.037 0.008 0.000 0.635 234 A CB -0.533 18.473 19.000 0.010 0.000 0.810 234 A HN 0.478 nan 8.150 nan 0.000 0.446 235 L N -0.762 120.463 121.223 0.003 0.000 2.395 235 L HA 0.017 4.356 4.340 -0.001 0.000 0.218 235 L C 1.028 177.899 176.870 0.001 0.000 1.130 235 L CA 0.288 55.128 54.840 0.001 0.000 0.826 235 L CB -0.174 41.884 42.059 -0.002 0.000 0.941 235 L HN 0.426 nan 8.230 nan 0.000 0.451 236 E N 0.000 120.201 120.200 0.002 0.000 2.725 236 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 236 E CA 0.000 56.401 56.400 0.002 0.000 0.976 236 E CB 0.000 29.701 29.700 0.002 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440