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 3gnd_1_H DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.895 174.900 -0.008 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 K N 0.463 120.867 120.400 0.006 0.000 2.318 11 K HA 0.544 4.864 4.320 0.000 0.000 0.249 11 K C -1.786 174.785 176.600 -0.050 0.000 0.942 11 K CA -0.969 55.277 56.287 -0.068 0.000 0.808 11 K CB 2.552 35.005 32.500 -0.079 0.000 1.189 11 K HN 0.055 nan 8.250 nan 0.000 0.428 12 D N 2.010 122.313 120.400 -0.161 0.000 2.454 12 D HA 0.229 4.869 4.640 0.000 0.000 0.247 12 D C -0.566 175.644 176.300 -0.150 0.000 1.129 12 D CA -0.497 53.461 54.000 -0.070 0.000 0.877 12 D CB 0.383 41.156 40.800 -0.045 0.000 1.082 12 D HN 0.349 nan 8.370 nan 0.000 0.537 13 F N 1.838 121.789 119.950 0.002 0.000 2.773 13 F HA 0.242 4.769 4.527 0.000 0.000 0.304 13 F C 1.454 177.256 175.800 0.003 0.000 1.129 13 F CA -0.324 57.678 58.000 0.002 0.000 1.378 13 F CB -0.079 38.922 39.000 0.001 0.000 1.095 13 F HN 0.303 nan 8.300 nan 0.000 0.565 14 R N 1.280 121.860 120.500 0.134 0.000 2.955 14 R HA -0.237 4.103 4.340 0.000 0.000 0.239 14 R C 1.075 177.431 176.300 0.092 0.000 0.848 14 R CA 0.726 56.878 56.100 0.085 0.000 0.586 14 R CB -1.254 29.075 30.300 0.047 0.000 1.098 14 R HN 0.438 nan 8.270 nan 0.000 0.499 15 T N -2.873 111.741 114.554 0.100 0.000 3.160 15 T HA -0.077 4.273 4.350 0.000 0.000 0.257 15 T C 0.973 175.699 174.700 0.042 0.000 1.147 15 T CA 0.846 62.987 62.100 0.069 0.000 1.064 15 T CB -0.005 68.891 68.868 0.046 0.000 0.949 15 T HN 0.579 nan 8.240 nan 0.000 0.526 16 D N 0.157 120.582 120.400 0.040 0.000 2.349 16 D HA 0.032 4.672 4.640 0.000 0.000 0.224 16 D C 0.888 177.204 176.300 0.027 0.000 1.029 16 D CA 0.177 54.194 54.000 0.028 0.000 0.879 16 D CB -0.143 40.672 40.800 0.025 0.000 0.906 16 D HN 0.549 nan 8.370 nan 0.000 0.528 17 Q N 0.823 120.642 119.800 0.032 0.000 2.490 17 Q HA 0.339 4.679 4.340 0.000 0.000 0.255 17 Q C -2.703 173.316 176.000 0.032 0.000 0.997 17 Q CA -1.984 53.837 55.803 0.029 0.000 0.709 17 Q CB 1.570 30.325 28.738 0.028 0.000 1.255 17 Q HN -0.052 nan 8.270 nan 0.000 0.486 18 P HA -0.022 nan 4.420 nan 0.000 0.271 18 P C -1.058 176.260 177.300 0.029 0.000 1.218 18 P CA -0.262 62.855 63.100 0.028 0.000 0.780 18 P CB 0.593 32.306 31.700 0.021 0.000 0.901 19 Q N 2.064 121.883 119.800 0.032 0.000 2.332 19 Q HA 0.145 4.485 4.340 0.000 0.000 0.263 19 Q C -0.736 175.282 176.000 0.030 0.000 0.979 19 Q CA 0.223 56.045 55.803 0.033 0.000 0.885 19 Q CB 0.405 29.164 28.738 0.035 0.000 1.218 19 Q HN 0.296 nan 8.270 nan 0.000 0.405 20 K N 2.995 123.414 120.400 0.032 0.000 2.427 20 K HA 0.363 4.683 4.320 0.000 0.000 0.252 20 K C -1.155 175.468 176.600 0.038 0.000 0.931 20 K CA -0.964 55.342 56.287 0.032 0.000 0.793 20 K CB 1.391 33.908 32.500 0.028 0.000 1.211 20 K HN 0.615 nan 8.250 nan 0.000 0.426 21 N N 2.199 120.922 118.700 0.040 0.000 2.513 21 N HA 0.155 4.895 4.740 0.000 0.000 0.268 21 N C -0.289 175.253 175.510 0.054 0.000 1.180 21 N CA 0.054 53.134 53.050 0.050 0.000 0.948 21 N CB 0.498 39.014 38.487 0.048 0.000 1.083 21 N HN 0.413 nan 8.380 nan 0.000 0.455 22 I N 3.402 124.012 120.570 0.067 0.000 2.396 22 I HA 0.149 4.319 4.170 0.000 0.000 0.289 22 I C -1.559 174.610 176.117 0.088 0.000 1.056 22 I CA -1.562 59.781 61.300 0.071 0.000 1.365 22 I CB 0.383 38.429 38.000 0.078 0.000 1.407 22 I HN 0.252 nan 8.210 nan 0.000 0.509 23 P HA 0.085 nan 4.420 nan 0.000 0.271 23 P C -0.849 176.528 177.300 0.128 0.000 1.216 23 P CA -0.179 62.972 63.100 0.085 0.000 0.776 23 P CB 0.365 32.090 31.700 0.042 0.000 0.881 24 F N 2.279 122.216 119.950 -0.021 0.000 2.361 24 F HA 0.234 4.761 4.527 0.000 0.000 0.364 24 F C 1.368 177.141 175.800 -0.045 0.000 1.120 24 F CA -0.190 57.786 58.000 -0.039 0.000 1.102 24 F CB 0.856 39.825 39.000 -0.052 0.000 1.183 24 F HN 0.337 nan 8.300 nan 0.000 0.476 25 T N 2.820 117.144 114.554 -0.384 0.000 3.065 25 T HA 0.096 4.446 4.350 0.000 0.000 0.252 25 T C 0.697 175.209 174.700 -0.313 0.000 1.099 25 T CA -0.188 61.759 62.100 -0.255 0.000 1.063 25 T CB -0.251 68.503 68.868 -0.190 0.000 0.948 25 T HN 0.380 nan 8.240 nan 0.000 0.506 26 L N 3.027 123.920 121.223 -0.551 0.000 2.628 26 L HA 0.155 4.495 4.340 0.000 0.000 0.274 26 L C 0.586 177.318 176.870 -0.230 0.000 1.209 26 L CA -0.011 54.581 54.840 -0.413 0.000 0.930 26 L CB -0.167 41.606 42.059 -0.475 0.000 1.183 26 L HN 0.208 nan 8.230 nan 0.000 0.492 27 K N 5.262 125.526 120.400 -0.228 0.000 2.404 27 K HA 0.023 4.343 4.320 0.000 0.000 0.271 27 K C 1.079 177.609 176.600 -0.118 0.000 1.130 27 K CA 0.975 57.166 56.287 -0.161 0.000 1.181 27 K CB -0.429 31.964 32.500 -0.177 0.000 0.840 27 K HN 1.043 nan 8.250 nan 0.000 0.483 28 G N 3.157 111.917 108.800 -0.067 0.000 2.179 28 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 28 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 28 G C 0.303 175.199 174.900 -0.008 0.000 1.010 28 G CA 0.222 45.299 45.100 -0.039 0.000 0.736 28 G HN 0.692 nan 8.290 nan 0.000 0.513 29 C N 0.165 119.488 119.300 0.039 0.000 2.849 29 C HA 0.592 5.052 4.460 0.000 0.000 0.271 29 C C 2.124 177.236 174.990 0.203 0.000 1.519 29 C CA -0.031 59.056 59.018 0.115 0.000 1.783 29 C CB -0.092 27.768 27.740 0.200 0.000 2.869 29 C HN 0.782 nan 8.230 nan 0.000 0.527 30 G N 0.380 109.269 108.800 0.148 0.000 3.088 30 G HA2 0.380 4.340 3.960 0.000 0.000 0.212 30 G HA3 0.380 4.340 3.960 0.000 0.000 0.212 30 G C 0.773 175.703 174.900 0.051 0.000 1.173 30 G CA 0.896 46.089 45.100 0.156 0.000 0.779 30 G HN 0.637 nan 8.290 nan 0.000 0.540 31 A N 0.311 123.138 122.820 0.012 0.000 2.806 31 A HA 0.671 4.991 4.320 0.000 0.000 0.266 31 A C -0.186 177.379 177.584 -0.031 0.000 0.926 31 A CA -0.375 51.657 52.037 -0.010 0.000 1.068 31 A CB 0.114 19.113 19.000 -0.001 0.000 1.189 31 A HN 0.189 nan 8.150 nan 0.000 0.481 32 L N -0.520 120.661 121.223 -0.071 0.000 2.319 32 L HA 0.497 4.837 4.340 0.000 0.000 0.267 32 L C 0.020 176.831 176.870 -0.100 0.000 1.011 32 L CA -1.112 53.679 54.840 -0.082 0.000 0.818 32 L CB 1.528 43.527 42.059 -0.101 0.000 1.316 32 L HN 0.334 nan 8.230 nan 0.000 0.432 33 D N -0.280 120.088 120.400 -0.053 0.000 2.362 33 D HA -0.092 4.548 4.640 0.000 0.000 0.238 33 D C 0.529 176.824 176.300 -0.008 0.000 1.212 33 D CA 0.319 54.316 54.000 -0.005 0.000 0.902 33 D CB 0.818 41.635 40.800 0.028 0.000 1.180 33 D HN 0.420 nan 8.370 nan 0.000 0.445 34 W N 1.761 122.994 121.300 -0.112 0.000 2.335 34 W HA -0.097 4.563 4.660 0.000 0.000 0.311 34 W C 2.125 178.578 176.519 -0.110 0.000 1.213 34 W CA 1.957 59.226 57.345 -0.125 0.000 1.274 34 W CB -0.520 28.891 29.460 -0.081 0.000 1.148 34 W HN 0.548 nan 8.180 nan 0.000 0.498 35 G N 0.105 109.109 108.800 0.340 0.000 2.418 35 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 35 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 35 G C 1.463 176.350 174.900 -0.022 0.000 1.158 35 G CA 1.131 46.368 45.100 0.228 0.000 0.771 35 G HN 0.366 nan 8.290 nan 0.000 0.545 36 M N -0.010 119.562 119.600 -0.047 0.000 2.132 36 M HA -0.063 4.417 4.480 0.000 0.000 0.263 36 M C 2.751 178.954 176.300 -0.160 0.000 1.065 36 M CA 1.439 56.692 55.300 -0.077 0.000 1.122 36 M CB -0.107 32.459 32.600 -0.056 0.000 1.365 36 M HN 0.250 nan 8.290 nan 0.000 0.411 37 Q N -1.079 118.527 119.800 -0.324 0.000 2.170 37 Q HA -0.181 4.160 4.340 0.000 0.000 0.203 37 Q C 2.154 177.912 176.000 -0.403 0.000 0.976 37 Q CA 1.749 57.238 55.803 -0.523 0.000 0.858 37 Q CB -0.228 27.846 28.738 -1.106 0.000 0.907 37 Q HN 0.565 nan 8.270 nan 0.000 0.433 38 S N 0.603 115.985 115.700 -0.531 0.000 2.345 38 S HA -0.139 4.331 4.470 0.000 0.000 0.220 38 S C 1.865 176.357 174.600 -0.181 0.000 1.031 38 S CA 0.941 58.840 58.200 -0.501 0.000 0.996 38 S CB 0.032 62.831 63.200 -0.667 0.000 0.882 38 S HN 0.287 nan 8.310 nan 0.000 0.445 39 R N 0.354 120.789 120.500 -0.108 0.000 2.091 39 R HA -0.015 4.325 4.340 0.000 0.000 0.238 39 R C 2.359 178.662 176.300 0.005 0.000 1.136 39 R CA 1.571 57.650 56.100 -0.035 0.000 0.959 39 R CB -0.590 29.699 30.300 -0.018 0.000 0.856 39 R HN 0.425 nan 8.270 nan 0.000 0.437 40 L N 0.115 121.366 121.223 0.047 0.000 2.141 40 L HA -0.118 4.222 4.340 0.000 0.000 0.209 40 L C 2.136 179.139 176.870 0.221 0.000 1.094 40 L CA 0.995 55.944 54.840 0.182 0.000 0.763 40 L CB -0.167 42.038 42.059 0.244 0.000 0.908 40 L HN 0.118 nan 8.230 nan 0.000 0.437 41 S N -0.761 115.028 115.700 0.147 0.000 2.461 41 S HA -0.014 4.456 4.470 0.000 0.000 0.228 41 S C 1.941 176.576 174.600 0.058 0.000 1.005 41 S CA 0.477 58.757 58.200 0.133 0.000 0.942 41 S CB -0.051 63.213 63.200 0.106 0.000 0.776 41 S HN 0.360 nan 8.310 nan 0.000 0.514 42 R N 0.579 121.090 120.500 0.018 0.000 2.148 42 R HA 0.112 4.453 4.340 0.000 0.000 0.223 42 R C 1.780 178.054 176.300 -0.045 0.000 1.088 42 R CA 0.968 57.062 56.100 -0.011 0.000 0.985 42 R CB -0.294 29.995 30.300 -0.019 0.000 0.880 42 R HN 0.416 nan 8.270 nan 0.000 0.451 43 I N -0.578 119.944 120.570 -0.081 0.000 2.385 43 I HA -0.082 4.088 4.170 0.000 0.000 0.244 43 I C 0.176 176.076 176.117 -0.361 0.000 1.089 43 I CA 0.668 61.802 61.300 -0.277 0.000 1.410 43 I CB 0.140 37.881 38.000 -0.431 0.000 1.117 43 I HN -0.102 nan 8.210 nan 0.000 0.429 44 F N 2.129 122.086 119.950 0.012 0.000 2.361 44 F HA 0.253 4.780 4.527 0.000 0.000 0.364 44 F C 0.585 176.387 175.800 0.002 0.000 1.120 44 F CA -1.005 57.000 58.000 0.008 0.000 1.102 44 F CB -0.040 38.947 39.000 -0.022 0.000 1.183 44 F HN -0.027 nan 8.300 nan 0.000 0.476 45 N N 5.764 124.566 118.700 0.171 0.000 2.315 45 N HA -0.064 4.676 4.740 0.000 0.000 0.270 45 N C -1.745 173.804 175.510 0.065 0.000 1.329 45 N CA -0.954 52.150 53.050 0.091 0.000 0.860 45 N CB 1.013 39.545 38.487 0.076 0.000 1.095 45 N HN 0.228 nan 8.380 nan 0.000 0.487 46 P HA -0.167 nan 4.420 nan 0.000 0.216 46 P C 1.048 178.327 177.300 -0.035 0.000 1.150 46 P CA 1.509 64.592 63.100 -0.029 0.000 0.843 46 P CB 0.325 32.019 31.700 -0.011 0.000 0.787 47 K N -0.671 119.726 120.400 -0.006 0.000 1.973 47 K HA -0.076 4.244 4.320 0.000 0.000 0.210 47 K C 2.172 178.777 176.600 0.008 0.000 1.045 47 K CA 2.316 58.603 56.287 -0.001 0.000 0.937 47 K CB -1.780 30.727 32.500 0.011 0.000 0.721 47 K HN 0.293 nan 8.250 nan 0.000 0.438 48 T N -2.376 112.204 114.554 0.045 0.000 3.043 48 T HA 0.102 4.452 4.350 0.000 0.000 0.263 48 T C 1.467 176.187 174.700 0.033 0.000 1.094 48 T CA 1.121 63.259 62.100 0.063 0.000 1.127 48 T CB -0.060 68.910 68.868 0.170 0.000 0.905 48 T HN 0.446 nan 8.240 nan 0.000 0.490 49 G N 1.187 110.011 108.800 0.040 0.000 2.148 49 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 49 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 49 G C -0.035 174.919 174.900 0.089 0.000 0.981 49 G CA 0.568 45.669 45.100 0.002 0.000 0.670 49 G HN 0.741 nan 8.290 nan 0.000 0.528 50 K N -1.129 119.371 120.400 0.166 0.000 2.331 50 K HA 0.831 5.151 4.320 0.000 0.000 0.238 50 K C -0.569 176.154 176.600 0.204 0.000 1.058 50 K CA -0.406 55.977 56.287 0.159 0.000 0.871 50 K CB 2.067 34.497 32.500 -0.116 0.000 1.292 50 K HN 0.122 nan 8.250 nan 0.000 0.470 51 T N 0.004 114.580 114.554 0.037 0.000 3.041 51 T HA 0.333 4.683 4.350 0.000 0.000 0.321 51 T C -1.758 172.903 174.700 -0.065 0.000 1.184 51 T CA -0.625 61.460 62.100 -0.026 0.000 1.050 51 T CB 1.232 69.921 68.868 -0.299 0.000 1.159 51 T HN 0.183 nan 8.240 nan 0.000 0.469 52 V N 6.084 126.018 119.914 0.033 0.000 2.333 52 V HA 0.490 4.610 4.120 0.000 0.000 0.274 52 V C 0.231 176.350 176.094 0.042 0.000 1.028 52 V CA -0.572 61.747 62.300 0.031 0.000 0.851 52 V CB 1.018 32.896 31.823 0.093 0.000 1.000 52 V HN 0.887 nan 8.190 nan 0.000 0.456 53 M N 5.705 125.318 119.600 0.021 0.000 2.205 53 M HA 0.526 5.006 4.480 0.000 0.000 0.344 53 M C -1.025 175.342 176.300 0.110 0.000 1.085 53 M CA -0.958 54.364 55.300 0.037 0.000 1.001 53 M CB 1.464 34.053 32.600 -0.018 0.000 1.626 53 M HN 0.592 nan 8.290 nan 0.000 0.442 54 L N 5.742 127.078 121.223 0.187 0.000 2.261 54 L HA 0.604 4.944 4.340 0.000 0.000 0.289 54 L C -0.717 176.409 176.870 0.426 0.000 1.059 54 L CA 0.149 55.178 54.840 0.314 0.000 0.816 54 L CB 0.682 42.970 42.059 0.381 0.000 1.191 54 L HN 0.730 nan 8.230 nan 0.000 0.431 55 A N 5.837 128.906 122.820 0.415 0.000 2.260 55 A HA 0.602 4.922 4.320 0.000 0.000 0.308 55 A C -0.466 177.539 177.584 0.700 0.000 1.254 55 A CA -0.474 51.788 52.037 0.374 0.000 0.874 55 A CB -0.258 18.879 19.000 0.229 0.000 1.153 55 A HN 0.806 nan 8.150 nan 0.000 0.527 56 F N 1.326 121.478 119.950 0.336 0.000 2.619 56 F HA 0.303 4.830 4.527 0.000 0.000 0.382 56 F C 0.314 176.285 175.800 0.286 0.000 1.466 56 F CA -0.869 57.353 58.000 0.370 0.000 1.137 56 F CB 0.538 39.644 39.000 0.178 0.000 1.205 56 F HN 0.426 nan 8.300 nan 0.000 0.525 57 D N -1.033 119.444 120.400 0.129 0.000 2.349 57 D HA -0.090 4.550 4.640 0.000 0.000 0.214 57 D C 1.359 177.821 176.300 0.271 0.000 1.063 57 D CA 0.232 54.294 54.000 0.103 0.000 0.847 57 D CB -0.754 40.055 40.800 0.016 0.000 0.933 57 D HN 0.520 nan 8.370 nan 0.000 0.513 58 H N 1.171 120.363 119.070 0.203 0.000 2.394 58 H HA -0.105 4.451 4.556 0.000 0.000 0.297 58 H C 2.134 177.372 175.328 -0.151 0.000 1.113 58 H CA 1.508 57.591 56.048 0.059 0.000 1.277 58 H CB -0.370 29.432 29.762 0.067 0.000 1.370 58 H HN 0.373 nan 8.280 nan 0.000 0.506 59 G N 1.262 110.122 108.800 0.099 0.000 2.501 59 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 59 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 59 G C 1.517 176.428 174.900 0.020 0.000 1.114 59 G CA 0.766 45.867 45.100 0.002 0.000 0.757 59 G HN 0.675 nan 8.290 nan 0.000 0.559 60 Y N 0.637 120.989 120.300 0.086 0.000 2.315 60 Y HA 0.005 4.555 4.550 0.000 0.000 0.288 60 Y C 1.762 177.803 175.900 0.236 0.000 1.154 60 Y CA 1.178 59.368 58.100 0.149 0.000 1.229 60 Y CB -0.522 38.038 38.460 0.166 0.000 0.980 60 Y HN 0.311 nan 8.280 nan 0.000 0.540 61 F N -1.767 117.941 119.950 -0.403 0.000 2.856 61 F HA 0.438 4.965 4.527 0.000 0.000 0.338 61 F C 1.094 176.800 175.800 -0.156 0.000 1.100 61 F CA -0.508 57.327 58.000 -0.276 0.000 1.150 61 F CB -0.102 38.645 39.000 -0.421 0.000 1.101 61 F HN -0.046 nan 8.300 nan 0.000 0.548 62 Q N 1.447 120.837 119.800 -0.684 0.000 2.246 62 Q HA 0.411 4.751 4.340 0.000 0.000 0.222 62 Q C 1.263 177.130 176.000 -0.222 0.000 0.851 62 Q CA 0.198 55.690 55.803 -0.519 0.000 0.945 62 Q CB 1.294 29.640 28.738 -0.653 0.000 1.122 62 Q HN 0.591 nan 8.270 nan 0.000 0.508 63 G N 2.377 111.094 108.800 -0.139 0.000 2.569 63 G HA2 -0.251 3.710 3.960 0.000 0.000 0.259 63 G HA3 -0.251 3.710 3.960 0.000 0.000 0.259 63 G C -2.497 172.367 174.900 -0.061 0.000 1.263 63 G CA -0.711 44.351 45.100 -0.064 0.000 0.928 63 G HN 0.136 nan 8.290 nan 0.000 0.572 64 P HA 0.360 nan 4.420 nan 0.000 0.263 64 P C 0.274 177.541 177.300 -0.056 0.000 1.601 64 P CA 0.439 63.512 63.100 -0.044 0.000 1.161 64 P CB 0.629 32.310 31.700 -0.032 0.000 1.730 65 T N 2.218 116.730 114.554 -0.071 0.000 2.860 65 T HA 0.141 4.491 4.350 0.000 0.000 0.299 65 T C 0.252 174.917 174.700 -0.058 0.000 1.045 65 T CA -0.049 62.011 62.100 -0.066 0.000 1.071 65 T CB 0.008 68.833 68.868 -0.072 0.000 0.985 65 T HN 0.151 nan 8.240 nan 0.000 0.537 66 T N 3.300 117.843 114.554 -0.019 0.000 2.908 66 T HA 0.409 4.759 4.350 0.000 0.000 0.301 66 T C 1.468 176.190 174.700 0.036 0.000 1.019 66 T CA 0.819 62.922 62.100 0.005 0.000 1.152 66 T CB 0.103 68.987 68.868 0.027 0.000 0.966 66 T HN 1.116 nan 8.240 nan 0.000 0.540 67 G N 2.615 111.413 108.800 -0.002 0.000 2.268 67 G HA2 -0.223 3.737 3.960 0.000 0.000 0.240 67 G HA3 -0.223 3.737 3.960 0.000 0.000 0.240 67 G C 0.525 175.255 174.900 -0.284 0.000 1.010 67 G CA 0.004 45.099 45.100 -0.009 0.000 0.618 67 G HN 0.663 nan 8.290 nan 0.000 0.516 68 L N 0.640 121.668 121.223 -0.327 0.000 3.017 68 L HA 0.390 4.730 4.340 0.000 0.000 0.255 68 L C 1.747 178.524 176.870 -0.155 0.000 1.247 68 L CA -0.070 54.570 54.840 -0.334 0.000 1.038 68 L CB 0.564 42.396 42.059 -0.378 0.000 1.380 68 L HN 0.116 nan 8.230 nan 0.000 0.548 69 E N 0.681 120.813 120.200 -0.113 0.000 2.077 69 E HA -0.038 4.312 4.350 0.000 0.000 0.193 69 E C 0.550 177.115 176.600 -0.058 0.000 0.989 69 E CA 1.030 57.390 56.400 -0.067 0.000 0.800 69 E CB 0.186 29.856 29.700 -0.051 0.000 0.746 69 E HN 0.134 nan 8.360 nan 0.000 0.452 70 R N 0.951 121.406 120.500 -0.075 0.000 2.494 70 R HA 0.214 4.554 4.340 0.000 0.000 0.284 70 R C 0.431 176.677 176.300 -0.089 0.000 1.525 70 R CA -0.184 55.879 56.100 -0.062 0.000 1.460 70 R CB 0.463 30.731 30.300 -0.053 0.000 1.134 70 R HN 0.121 nan 8.270 nan 0.000 0.592 71 I N 1.409 121.935 120.570 -0.073 0.000 2.264 71 I HA -0.304 3.866 4.170 0.000 0.000 0.248 71 I C 1.866 177.922 176.117 -0.102 0.000 1.111 71 I CA 1.634 62.873 61.300 -0.102 0.000 1.382 71 I CB -0.562 37.454 38.000 0.027 0.000 1.060 71 I HN 0.437 nan 8.210 nan 0.000 0.418 72 D N 0.657 121.036 120.400 -0.035 0.000 2.263 72 D HA -0.174 4.467 4.640 0.000 0.000 0.208 72 D C 1.988 178.247 176.300 -0.067 0.000 0.971 72 D CA 1.223 55.212 54.000 -0.019 0.000 0.867 72 D CB -0.228 40.578 40.800 0.011 0.000 0.929 72 D HN 0.404 nan 8.370 nan 0.000 0.492 73 I N -0.256 120.260 120.570 -0.089 0.000 3.136 73 I HA -0.033 4.137 4.170 0.000 0.000 0.262 73 I C 1.706 177.743 176.117 -0.133 0.000 1.132 73 I CA 0.073 61.318 61.300 -0.093 0.000 1.450 73 I CB 0.011 37.971 38.000 -0.065 0.000 1.315 73 I HN -0.184 nan 8.210 nan 0.000 0.460 74 N N 0.984 119.597 118.700 -0.146 0.000 2.250 74 N HA 0.007 4.747 4.740 0.000 0.000 0.181 74 N C 1.679 177.051 175.510 -0.230 0.000 1.017 74 N CA 1.203 54.161 53.050 -0.153 0.000 0.866 74 N CB 0.074 38.487 38.487 -0.124 0.000 0.985 74 N HN 0.183 nan 8.380 nan 0.000 0.429 75 I N 0.658 121.025 120.570 -0.339 0.000 2.852 75 I HA 0.125 4.296 4.170 0.000 0.000 0.264 75 I C 2.155 177.712 176.117 -0.934 0.000 1.179 75 I CA 0.206 61.178 61.300 -0.547 0.000 1.480 75 I CB -1.506 36.099 38.000 -0.659 0.000 1.111 75 I HN -0.057 nan 8.210 nan 0.000 0.441 76 A N 2.590 124.944 122.820 -0.777 0.000 1.884 76 A HA -0.169 4.151 4.320 0.000 0.000 0.219 76 A C -0.079 177.055 177.584 -0.751 0.000 1.197 76 A CA 2.123 53.624 52.037 -0.892 0.000 0.637 76 A CB -2.204 16.621 19.000 -0.292 0.000 0.827 76 A HN 0.302 nan 8.150 nan 0.000 0.450 77 P HA -0.003 nan 4.420 nan 0.000 0.234 77 P C 0.941 178.189 177.300 -0.087 0.000 1.167 77 P CA 0.633 63.630 63.100 -0.172 0.000 0.763 77 P CB -0.043 31.598 31.700 -0.098 0.000 0.835 78 L N -3.407 117.674 121.223 -0.237 0.000 2.416 78 L HA 0.060 4.401 4.340 0.000 0.000 0.216 78 L C 1.856 178.777 176.870 0.085 0.000 1.098 78 L CA 0.294 55.122 54.840 -0.019 0.000 0.840 78 L CB -0.671 41.339 42.059 -0.082 0.000 0.981 78 L HN -0.106 nan 8.230 nan 0.000 0.462 79 F N 1.731 121.703 119.950 0.035 0.000 2.065 79 F HA -0.286 4.241 4.527 0.000 0.000 0.298 79 F C 2.614 178.424 175.800 0.016 0.000 1.112 79 F CA 1.673 59.692 58.000 0.032 0.000 1.212 79 F CB -1.121 37.888 39.000 0.015 0.000 0.975 79 F HN 0.279 nan 8.300 nan 0.000 0.476 80 E N -0.689 119.590 120.200 0.132 0.000 2.219 80 E HA -0.247 4.103 4.350 0.000 0.000 0.198 80 E C 1.375 177.892 176.600 -0.139 0.000 0.998 80 E CA 1.877 58.240 56.400 -0.063 0.000 0.818 80 E CB -0.844 28.728 29.700 -0.213 0.000 0.741 80 E HN 0.534 nan 8.360 nan 0.000 0.477 81 H N 0.514 119.643 119.070 0.097 0.000 2.533 81 H HA 0.410 4.966 4.556 0.000 0.000 0.271 81 H C 0.313 175.703 175.328 0.103 0.000 1.000 81 H CA 0.555 56.654 56.048 0.086 0.000 1.149 81 H CB 0.260 30.064 29.762 0.071 0.000 1.375 81 H HN 0.237 nan 8.280 nan 0.000 0.582 82 A N 0.485 123.421 122.820 0.193 0.000 2.337 82 A HA 0.275 4.595 4.320 0.000 0.000 0.331 82 A C 0.386 178.041 177.584 0.118 0.000 1.137 82 A CA -0.690 51.453 52.037 0.176 0.000 0.807 82 A CB 1.322 20.454 19.000 0.220 0.000 1.250 82 A HN -0.023 nan 8.150 nan 0.000 0.468 83 D N -0.317 120.143 120.400 0.099 0.000 2.123 83 D HA 0.077 4.717 4.640 0.000 0.000 0.200 83 D C 0.533 176.846 176.300 0.022 0.000 0.976 83 D CA 1.982 56.014 54.000 0.053 0.000 0.831 83 D CB 0.277 41.112 40.800 0.059 0.000 0.974 83 D HN 0.400 nan 8.370 nan 0.000 0.469 84 V N 0.079 120.010 119.914 0.028 0.000 3.012 84 V HA 0.382 4.502 4.120 0.000 0.000 0.307 84 V C -1.737 174.391 176.094 0.057 0.000 1.166 84 V CA -0.916 61.386 62.300 0.003 0.000 0.974 84 V CB 2.041 33.822 31.823 -0.070 0.000 1.040 84 V HN -0.093 nan 8.190 nan 0.000 0.428 85 L N 5.818 127.068 121.223 0.044 0.000 2.322 85 L HA 0.672 5.012 4.340 0.000 0.000 0.279 85 L C -0.219 176.619 176.870 -0.052 0.000 1.036 85 L CA -0.493 54.409 54.840 0.103 0.000 0.807 85 L CB 1.669 43.784 42.059 0.093 0.000 1.226 85 L HN 0.803 nan 8.230 nan 0.000 0.433 86 M N 4.860 124.380 119.600 -0.133 0.000 2.190 86 M HA 0.650 5.130 4.480 0.000 0.000 0.312 86 M C -0.800 175.161 176.300 -0.566 0.000 0.990 86 M CA -0.128 55.019 55.300 -0.256 0.000 0.927 86 M CB 1.358 33.875 32.600 -0.138 0.000 1.571 86 M HN 0.932 nan 8.290 nan 0.000 0.427 87 C N 0.174 119.189 119.300 -0.475 0.000 3.260 87 C HA 0.859 5.319 4.460 0.000 0.000 0.366 87 C C 0.211 175.054 174.990 -0.245 0.000 1.537 87 C CA -0.118 58.598 59.018 -0.504 0.000 1.160 87 C CB 1.167 28.396 27.740 -0.850 0.000 1.760 87 C HN 1.002 nan 8.230 nan 0.000 0.432 88 T N -1.244 113.221 114.554 -0.148 0.000 2.881 88 T HA 0.471 4.821 4.350 0.000 0.000 0.278 88 T C 1.067 175.730 174.700 -0.061 0.000 0.982 88 T CA 0.045 62.096 62.100 -0.082 0.000 0.989 88 T CB 0.862 69.725 68.868 -0.008 0.000 1.058 88 T HN 1.152 nan 8.240 nan 0.000 0.529 89 R N 0.198 120.671 120.500 -0.046 0.000 2.189 89 R HA 0.127 4.467 4.340 0.000 0.000 0.218 89 R C 2.173 178.470 176.300 -0.005 0.000 1.074 89 R CA 1.072 57.153 56.100 -0.031 0.000 0.991 89 R CB -1.066 29.216 30.300 -0.029 0.000 0.883 89 R HN 0.697 nan 8.270 nan 0.000 0.457 90 G N 2.094 110.900 108.800 0.009 0.000 2.414 90 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 90 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 90 G C 1.443 176.369 174.900 0.042 0.000 1.188 90 G CA 0.559 45.676 45.100 0.028 0.000 0.783 90 G HN 0.122 nan 8.290 nan 0.000 0.537 91 I N 0.553 121.158 120.570 0.058 0.000 2.226 91 I HA -0.073 4.097 4.170 0.000 0.000 0.245 91 I C 2.701 178.873 176.117 0.093 0.000 1.100 91 I CA 0.643 62.003 61.300 0.100 0.000 1.374 91 I CB -1.084 37.008 38.000 0.154 0.000 1.057 91 I HN 0.104 nan 8.210 nan 0.000 0.413 92 L N 1.104 122.351 121.223 0.041 0.000 1.978 92 L HA -0.243 4.097 4.340 0.000 0.000 0.218 92 L C 2.774 179.655 176.870 0.017 0.000 1.075 92 L CA 2.019 56.865 54.840 0.011 0.000 0.767 92 L CB -0.631 41.407 42.059 -0.033 0.000 0.890 92 L HN 0.135 nan 8.230 nan 0.000 0.434 93 R N -1.033 119.476 120.500 0.015 0.000 2.092 93 R HA -0.107 4.233 4.340 0.000 0.000 0.231 93 R C 2.379 178.696 176.300 0.028 0.000 1.119 93 R CA 1.497 57.606 56.100 0.015 0.000 0.970 93 R CB -0.387 29.920 30.300 0.011 0.000 0.864 93 R HN 0.670 nan 8.270 nan 0.000 0.440 94 S N -0.004 115.721 115.700 0.041 0.000 2.362 94 S HA -0.076 4.394 4.470 0.000 0.000 0.221 94 S C 1.935 176.571 174.600 0.059 0.000 1.032 94 S CA 1.202 59.430 58.200 0.046 0.000 0.973 94 S CB -0.096 63.133 63.200 0.048 0.000 0.849 94 S HN 0.252 nan 8.310 nan 0.000 0.465 95 V N -2.029 117.936 119.914 0.085 0.000 3.485 95 V HA 0.516 4.636 4.120 0.000 0.000 0.280 95 V C 0.174 176.360 176.094 0.154 0.000 1.495 95 V CA -0.510 61.855 62.300 0.109 0.000 1.018 95 V CB 0.176 32.069 31.823 0.115 0.000 0.818 95 V HN 0.253 nan 8.190 nan 0.000 0.436 96 V N 4.127 124.115 119.914 0.124 0.000 2.389 96 V HA 0.410 4.530 4.120 0.000 0.000 0.264 96 V C -2.268 173.838 176.094 0.020 0.000 1.049 96 V CA -1.308 61.026 62.300 0.057 0.000 0.932 96 V CB 0.744 32.510 31.823 -0.094 0.000 1.011 96 V HN 0.368 nan 8.190 nan 0.000 0.475 97 P HA 0.241 nan 4.420 nan 0.000 0.276 97 P C -2.122 175.178 177.300 -0.000 0.000 1.235 97 P CA -1.560 61.565 63.100 0.041 0.000 0.772 97 P CB 0.447 32.192 31.700 0.074 0.000 0.871 98 P HA -0.177 nan 4.420 nan 0.000 0.218 98 P C 1.096 178.390 177.300 -0.009 0.000 1.148 98 P CA 1.388 64.479 63.100 -0.015 0.000 0.822 98 P CB -0.273 31.423 31.700 -0.006 0.000 0.784 99 A N -1.037 121.787 122.820 0.006 0.000 2.216 99 A HA -0.110 4.210 4.320 0.000 0.000 0.214 99 A C 1.987 179.580 177.584 0.016 0.000 1.160 99 A CA 1.522 53.566 52.037 0.012 0.000 0.725 99 A CB -1.702 17.310 19.000 0.019 0.000 0.784 99 A HN 0.151 nan 8.150 nan 0.000 0.472 100 T N 0.495 115.056 114.554 0.012 0.000 2.897 100 T HA -0.142 4.208 4.350 0.000 0.000 0.271 100 T C 1.053 175.754 174.700 0.003 0.000 1.084 100 T CA 1.140 63.252 62.100 0.020 0.000 1.123 100 T CB -0.467 68.378 68.868 -0.039 0.000 0.865 100 T HN 0.686 nan 8.240 nan 0.000 0.496 101 N N 1.042 119.735 118.700 -0.011 0.000 2.714 101 N HA -0.176 4.564 4.740 0.000 0.000 0.252 101 N C -0.513 174.991 175.510 -0.011 0.000 1.014 101 N CA 0.473 53.518 53.050 -0.009 0.000 0.735 101 N CB -0.653 37.835 38.487 0.001 0.000 0.924 101 N HN 0.276 nan 8.380 nan 0.000 0.540 102 R N 0.230 120.714 120.500 -0.027 0.000 2.621 102 R HA 0.604 4.945 4.340 0.000 0.000 0.292 102 R C -2.426 173.851 176.300 -0.037 0.000 0.969 102 R CA -1.941 54.145 56.100 -0.022 0.000 0.887 102 R CB 1.051 31.343 30.300 -0.013 0.000 1.180 102 R HN -0.007 nan 8.270 nan 0.000 0.450 103 P HA 0.055 nan 4.420 nan 0.000 0.268 103 P C -0.886 176.382 177.300 -0.054 0.000 1.205 103 P CA -0.325 62.751 63.100 -0.041 0.000 0.771 103 P CB 0.609 32.283 31.700 -0.044 0.000 0.858 104 V N 0.499 120.375 119.914 -0.064 0.000 2.864 104 V HA 0.675 4.796 4.120 0.000 0.000 0.314 104 V C -0.642 175.401 176.094 -0.084 0.000 1.073 104 V CA -0.947 61.304 62.300 -0.081 0.000 0.956 104 V CB 2.295 34.061 31.823 -0.094 0.000 1.023 104 V HN 0.196 nan 8.190 nan 0.000 0.435 105 V N 5.000 124.853 119.914 -0.101 0.000 2.376 105 V HA 0.430 4.550 4.120 0.000 0.000 0.287 105 V C -0.075 175.947 176.094 -0.121 0.000 1.015 105 V CA -0.393 61.847 62.300 -0.100 0.000 0.834 105 V CB 1.319 33.083 31.823 -0.099 0.000 1.001 105 V HN 0.827 nan 8.190 nan 0.000 0.428 106 L N 4.496 125.654 121.223 -0.109 0.000 2.305 106 L HA 0.493 4.833 4.340 0.000 0.000 0.281 106 L C 0.700 177.487 176.870 -0.138 0.000 1.085 106 L CA -0.570 54.197 54.840 -0.122 0.000 0.813 106 L CB 0.941 42.942 42.059 -0.096 0.000 1.157 106 L HN 0.606 nan 8.230 nan 0.000 0.436 107 R N 3.651 124.049 120.500 -0.170 0.000 2.458 107 R HA 0.141 4.481 4.340 0.000 0.000 0.303 107 R C 0.060 176.234 176.300 -0.210 0.000 1.013 107 R CA 0.481 56.445 56.100 -0.227 0.000 1.026 107 R CB 0.545 30.666 30.300 -0.299 0.000 0.948 107 R HN 0.669 nan 8.270 nan 0.000 0.417 108 A N 3.451 126.154 122.820 -0.196 0.000 2.631 108 A HA 0.302 4.622 4.320 0.000 0.000 0.294 108 A C -0.538 176.956 177.584 -0.150 0.000 1.156 108 A CA 0.101 52.051 52.037 -0.145 0.000 0.963 108 A CB -0.161 18.779 19.000 -0.100 0.000 1.202 108 A HN 0.789 nan 8.150 nan 0.000 0.523 109 S N -1.953 113.606 115.700 -0.235 0.000 2.627 109 S HA 0.958 5.428 4.470 0.000 0.000 0.283 109 S C 0.001 174.467 174.600 -0.223 0.000 1.127 109 S CA -0.188 57.906 58.200 -0.177 0.000 0.863 109 S CB 1.859 64.984 63.200 -0.125 0.000 1.121 109 S HN 1.627 nan 8.310 nan 0.000 0.479 110 G N -0.541 108.251 108.800 -0.013 0.000 2.399 110 G HA2 0.610 4.570 3.960 0.000 0.000 0.256 110 G HA3 0.610 4.570 3.960 0.000 0.000 0.256 110 G C 0.073 175.048 174.900 0.125 0.000 1.236 110 G CA 0.401 45.601 45.100 0.167 0.000 0.914 110 G HN 2.165 nan 8.290 nan 0.000 0.482 111 A N -1.078 121.820 122.820 0.130 0.000 3.080 111 A HA -0.104 4.216 4.320 0.000 0.000 0.254 111 A C 0.544 178.150 177.584 0.036 0.000 1.277 111 A CA 2.116 54.190 52.037 0.062 0.000 1.065 111 A CB -2.500 16.510 19.000 0.016 0.000 1.160 111 A HN 2.495 nan 8.150 nan 0.000 0.886 112 N N 0.041 118.786 118.700 0.074 0.000 2.525 112 N HA 0.823 5.563 4.740 0.000 0.000 0.288 112 N C -0.327 175.247 175.510 0.106 0.000 1.242 112 N CA 0.190 53.254 53.050 0.023 0.000 0.905 112 N CB 1.573 40.022 38.487 -0.064 0.000 1.258 112 N HN 1.335 nan 8.380 nan 0.000 0.551 113 S N -2.040 113.722 115.700 0.104 0.000 2.615 113 S HA 0.325 4.795 4.470 0.000 0.000 0.269 113 S C 0.769 175.487 174.600 0.196 0.000 1.161 113 S CA -0.815 57.493 58.200 0.181 0.000 0.817 113 S CB 0.013 63.272 63.200 0.098 0.000 1.131 113 S HN 0.656 nan 8.310 nan 0.000 0.467 114 I N -0.744 119.940 120.570 0.190 0.000 3.334 114 I HA 0.205 4.375 4.170 0.000 0.000 0.282 114 I C 0.869 177.033 176.117 0.077 0.000 1.313 114 I CA 0.720 62.106 61.300 0.143 0.000 1.396 114 I CB -0.577 37.468 38.000 0.076 0.000 1.054 114 I HN 0.519 nan 8.210 nan 0.000 0.495 115 L N 0.920 122.179 121.223 0.060 0.000 2.607 115 L HA 0.459 4.799 4.340 0.000 0.000 0.228 115 L C 1.135 178.025 176.870 0.034 0.000 1.123 115 L CA 0.060 54.924 54.840 0.039 0.000 0.890 115 L CB -0.071 42.007 42.059 0.030 0.000 1.103 115 L HN 0.442 nan 8.230 nan 0.000 0.468 116 A N -0.407 122.435 122.820 0.036 0.000 2.681 116 A HA 0.486 4.806 4.320 0.000 0.000 0.278 116 A C -0.908 176.683 177.584 0.012 0.000 1.272 116 A CA -0.420 51.630 52.037 0.021 0.000 0.750 116 A CB 0.651 19.657 19.000 0.009 0.000 1.351 116 A HN 0.006 nan 8.150 nan 0.000 0.514 117 E N -0.128 120.075 120.200 0.004 0.000 2.351 117 E HA 0.199 4.549 4.350 0.000 0.000 0.266 117 E C 0.522 177.069 176.600 -0.089 0.000 1.031 117 E CA -0.103 56.297 56.400 0.000 0.000 0.911 117 E CB 0.627 30.390 29.700 0.104 0.000 0.986 117 E HN 0.578 nan 8.360 nan 0.000 0.446 118 L N 3.984 125.134 121.223 -0.121 0.000 2.141 118 L HA -0.096 4.244 4.340 0.000 0.000 0.209 118 L C 1.739 178.284 176.870 -0.541 0.000 1.094 118 L CA 2.185 56.880 54.840 -0.241 0.000 0.763 118 L CB -0.402 41.560 42.059 -0.161 0.000 0.908 118 L HN 0.664 nan 8.230 nan 0.000 0.437 119 S N -1.369 113.947 115.700 -0.640 0.000 2.650 119 S HA 0.014 4.484 4.470 0.000 0.000 0.219 119 S C 1.038 175.387 174.600 -0.418 0.000 0.960 119 S CA -0.019 57.532 58.200 -1.081 0.000 0.925 119 S CB -0.943 61.857 63.200 -0.666 0.000 0.775 119 S HN 0.493 nan 8.310 nan 0.000 0.525 120 N N 2.887 121.346 118.700 -0.401 0.000 3.124 120 N HA 0.184 4.924 4.740 0.000 0.000 0.284 120 N C -0.907 174.419 175.510 -0.308 0.000 1.209 120 N CA -0.027 52.645 53.050 -0.629 0.000 1.149 120 N CB -0.133 37.866 38.487 -0.814 0.000 1.434 120 N HN 0.539 nan 8.380 nan 0.000 0.529 121 E N 0.200 120.321 120.200 -0.133 0.000 2.202 121 E HA 0.674 5.024 4.350 0.000 0.000 0.272 121 E C -0.816 175.777 176.600 -0.011 0.000 0.951 121 E CA -0.991 55.403 56.400 -0.010 0.000 0.813 121 E CB 1.696 31.470 29.700 0.123 0.000 1.151 121 E HN 0.452 nan 8.360 nan 0.000 0.398 122 A N 1.816 124.632 122.820 -0.008 0.000 2.346 122 A HA 0.530 4.850 4.320 0.000 0.000 0.313 122 A C -0.460 177.117 177.584 -0.011 0.000 1.140 122 A CA -0.685 51.347 52.037 -0.008 0.000 0.826 122 A CB 1.014 20.006 19.000 -0.012 0.000 1.332 122 A HN 0.400 nan 8.150 nan 0.000 0.457 123 V N 0.804 120.708 119.914 -0.016 0.000 2.585 123 V HA 0.291 4.411 4.120 0.000 0.000 0.296 123 V C 1.268 177.345 176.094 -0.029 0.000 1.035 123 V CA 1.094 63.376 62.300 -0.029 0.000 1.084 123 V CB 0.858 32.665 31.823 -0.026 0.000 0.953 123 V HN 1.124 nan 8.190 nan 0.000 0.483 124 A N 5.515 128.308 122.820 -0.046 0.000 2.343 124 A HA 0.603 4.924 4.320 0.000 0.000 0.223 124 A C 0.136 177.698 177.584 -0.037 0.000 1.214 124 A CA 0.211 52.225 52.037 -0.039 0.000 0.900 124 A CB 0.049 19.014 19.000 -0.059 0.000 0.942 124 A HN 0.961 nan 8.150 nan 0.000 0.507 125 L N -2.895 118.303 121.223 -0.041 0.000 2.545 125 L HA 0.661 5.001 4.340 0.000 0.000 0.258 125 L C -0.353 176.499 176.870 -0.030 0.000 0.942 125 L CA -0.719 54.101 54.840 -0.034 0.000 0.855 125 L CB 0.906 42.940 42.059 -0.041 0.000 1.374 125 L HN 0.090 nan 8.230 nan 0.000 0.411 126 S N 1.793 117.479 115.700 -0.022 0.000 2.585 126 S HA 0.348 4.818 4.470 0.000 0.000 0.273 126 S C 1.051 175.638 174.600 -0.021 0.000 1.339 126 S CA -0.022 58.167 58.200 -0.019 0.000 1.028 126 S CB 0.874 64.066 63.200 -0.013 0.000 0.906 126 S HN 0.935 nan 8.310 nan 0.000 0.528 127 M N 1.437 121.026 119.600 -0.019 0.000 2.213 127 M HA -0.052 4.428 4.480 0.000 0.000 0.263 127 M C 1.460 177.750 176.300 -0.015 0.000 1.062 127 M CA 1.922 57.210 55.300 -0.019 0.000 1.105 127 M CB -1.304 31.286 32.600 -0.016 0.000 1.385 127 M HN 0.976 nan 8.290 nan 0.000 0.417 128 D N -0.100 120.293 120.400 -0.012 0.000 2.160 128 D HA -0.275 4.365 4.640 0.000 0.000 0.189 128 D C 1.599 177.893 176.300 -0.011 0.000 1.003 128 D CA 2.205 56.199 54.000 -0.010 0.000 0.846 128 D CB -0.354 40.441 40.800 -0.008 0.000 0.949 128 D HN 0.528 nan 8.370 nan 0.000 0.446 129 D N -1.338 119.054 120.400 -0.014 0.000 2.224 129 D HA 0.056 4.696 4.640 0.000 0.000 0.205 129 D C 1.858 178.146 176.300 -0.020 0.000 0.965 129 D CA 1.153 55.144 54.000 -0.015 0.000 0.852 129 D CB -0.285 40.505 40.800 -0.016 0.000 0.947 129 D HN 0.301 nan 8.370 nan 0.000 0.494 130 A N -0.242 122.564 122.820 -0.023 0.000 1.898 130 A HA -0.105 4.216 4.320 0.000 0.000 0.216 130 A C 2.435 180.007 177.584 -0.021 0.000 1.181 130 A CA 1.336 53.356 52.037 -0.028 0.000 0.620 130 A CB -0.740 18.241 19.000 -0.031 0.000 0.819 130 A HN 0.175 nan 8.150 nan 0.000 0.442 131 V N 0.034 119.939 119.914 -0.015 0.000 2.343 131 V HA -0.242 3.878 4.120 0.000 0.000 0.247 131 V C 2.625 178.714 176.094 -0.008 0.000 1.051 131 V CA 2.209 64.504 62.300 -0.009 0.000 1.036 131 V CB -0.811 31.009 31.823 -0.005 0.000 0.654 131 V HN 0.656 nan 8.190 nan 0.000 0.451 132 R N -0.129 120.366 120.500 -0.010 0.000 2.105 132 R HA -0.123 4.217 4.340 0.000 0.000 0.239 132 R C 1.933 178.227 176.300 -0.010 0.000 1.135 132 R CA 1.520 57.615 56.100 -0.008 0.000 0.967 132 R CB -0.208 30.087 30.300 -0.008 0.000 0.861 132 R HN 0.454 nan 8.270 nan 0.000 0.442 133 L N 0.865 122.078 121.223 -0.016 0.000 2.612 133 L HA 0.048 4.388 4.340 0.000 0.000 0.230 133 L C 0.273 177.131 176.870 -0.021 0.000 1.140 133 L CA -0.049 54.779 54.840 -0.020 0.000 0.896 133 L CB -0.240 41.802 42.059 -0.028 0.000 1.065 133 L HN 0.336 nan 8.230 nan 0.000 0.447 134 N N 0.020 118.711 118.700 -0.015 0.000 2.754 134 N HA -0.181 4.559 4.740 0.000 0.000 0.248 134 N C -0.143 175.356 175.510 -0.019 0.000 1.093 134 N CA 0.592 53.635 53.050 -0.012 0.000 0.699 134 N CB -1.085 37.396 38.487 -0.010 0.000 1.016 134 N HN 0.188 nan 8.380 nan 0.000 0.552 135 S N -0.709 114.976 115.700 -0.025 0.000 2.593 135 S HA 0.150 4.620 4.470 0.000 0.000 0.269 135 S C 1.455 176.038 174.600 -0.028 0.000 1.334 135 S CA -0.104 58.075 58.200 -0.035 0.000 1.015 135 S CB 1.119 64.294 63.200 -0.041 0.000 0.912 135 S HN 0.476 nan 8.310 nan 0.000 0.541 136 C N 1.487 120.765 119.300 -0.037 0.000 2.590 136 C HA 0.611 5.071 4.460 0.000 0.000 0.272 136 C C 1.133 176.106 174.990 -0.029 0.000 1.338 136 C CA 0.181 59.181 59.018 -0.031 0.000 1.746 136 C CB -1.379 26.336 27.740 -0.042 0.000 2.020 136 C HN 0.888 nan 8.230 nan 0.000 0.531 137 A N -0.259 122.537 122.820 -0.039 0.000 2.586 137 A HA 0.628 4.948 4.320 0.000 0.000 0.291 137 A C -1.189 176.365 177.584 -0.049 0.000 1.062 137 A CA -0.163 51.853 52.037 -0.035 0.000 0.666 137 A CB 0.550 19.532 19.000 -0.030 0.000 1.281 137 A HN 0.629 nan 8.150 nan 0.000 0.421 138 V N -1.790 118.095 119.914 -0.048 0.000 2.628 138 V HA 0.996 5.116 4.120 0.000 0.000 0.306 138 V C 0.032 176.086 176.094 -0.068 0.000 1.045 138 V CA -0.199 62.064 62.300 -0.062 0.000 0.905 138 V CB 1.130 32.919 31.823 -0.056 0.000 0.997 138 V HN 2.319 nan 8.190 nan 0.000 0.436 139 A N 2.882 125.648 122.820 -0.091 0.000 2.386 139 A HA 1.074 5.394 4.320 0.000 0.000 0.311 139 A C -0.178 177.334 177.584 -0.119 0.000 1.068 139 A CA -0.185 51.794 52.037 -0.096 0.000 0.743 139 A CB 1.729 20.668 19.000 -0.102 0.000 1.258 139 A HN 2.463 nan 8.150 nan 0.000 0.429 140 A N 1.243 124.000 122.820 -0.105 0.000 2.587 140 A HA 0.722 5.042 4.320 0.000 0.000 0.293 140 A C -1.206 176.312 177.584 -0.111 0.000 1.087 140 A CA -0.620 51.350 52.037 -0.111 0.000 0.692 140 A CB 1.205 20.155 19.000 -0.084 0.000 1.291 140 A HN 0.715 nan 8.150 nan 0.000 0.407 141 Q N 0.197 119.923 119.800 -0.123 0.000 2.230 141 Q HA 0.484 4.824 4.340 0.000 0.000 0.248 141 Q C -0.729 175.118 176.000 -0.255 0.000 0.915 141 Q CA -0.435 55.223 55.803 -0.241 0.000 0.900 141 Q CB 2.100 30.602 28.738 -0.393 0.000 1.229 141 Q HN 0.755 nan 8.270 nan 0.000 0.439 142 V N 3.151 122.884 119.914 -0.303 0.000 2.495 142 V HA 0.354 4.475 4.120 0.000 0.000 0.298 142 V C -1.577 174.357 176.094 -0.265 0.000 1.031 142 V CA -0.487 61.707 62.300 -0.178 0.000 0.871 142 V CB 0.970 32.749 31.823 -0.072 0.000 0.988 142 V HN 0.698 nan 8.190 nan 0.000 0.432 143 Y N 6.847 127.205 120.300 0.096 0.000 2.806 143 Y HA 0.476 5.026 4.550 0.000 0.000 0.364 143 Y C 0.490 176.471 175.900 0.136 0.000 1.101 143 Y CA -1.039 57.139 58.100 0.129 0.000 1.256 143 Y CB 0.328 38.858 38.460 0.117 0.000 1.363 143 Y HN 0.390 nan 8.280 nan 0.000 0.592 144 I N 1.394 122.103 120.570 0.230 0.000 2.683 144 I HA 0.027 4.197 4.170 0.000 0.000 0.286 144 I C 1.438 177.720 176.117 0.275 0.000 1.175 144 I CA 0.928 62.337 61.300 0.182 0.000 1.429 144 I CB -0.003 38.015 38.000 0.030 0.000 1.371 144 I HN 0.836 nan 8.210 nan 0.000 0.569 145 G N 4.634 113.550 108.800 0.193 0.000 2.225 145 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 145 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 145 G C 0.532 175.498 174.900 0.111 0.000 0.988 145 G CA 0.359 45.554 45.100 0.158 0.000 0.625 145 G HN 0.587 nan 8.290 nan 0.000 0.527 146 S N -0.564 115.222 115.700 0.143 0.000 2.686 146 S HA 0.496 4.966 4.470 0.000 0.000 0.270 146 S C 1.199 175.820 174.600 0.034 0.000 1.194 146 S CA 0.268 58.520 58.200 0.086 0.000 0.990 146 S CB 1.763 65.023 63.200 0.100 0.000 1.029 146 S HN 0.409 nan 8.310 nan 0.000 0.560 147 E N -0.342 119.842 120.200 -0.027 0.000 2.077 147 E HA -0.162 4.188 4.350 0.000 0.000 0.193 147 E C -0.049 176.377 176.600 -0.290 0.000 0.989 147 E CA 1.343 57.635 56.400 -0.180 0.000 0.800 147 E CB -0.074 29.470 29.700 -0.259 0.000 0.746 147 E HN 0.689 nan 8.360 nan 0.000 0.452 148 Y N 0.767 121.070 120.300 0.005 0.000 2.811 148 Y HA 0.138 4.688 4.550 0.000 0.000 0.330 148 Y C 1.515 177.479 175.900 0.107 0.000 1.081 148 Y CA -0.133 57.992 58.100 0.042 0.000 1.408 148 Y CB 0.072 38.532 38.460 -0.000 0.000 1.235 148 Y HN 0.157 nan 8.280 nan 0.000 0.529 149 E N 0.225 120.541 120.200 0.194 0.000 2.049 149 E HA -0.362 3.988 4.350 0.000 0.000 0.198 149 E C 1.734 178.451 176.600 0.196 0.000 1.007 149 E CA 1.991 58.513 56.400 0.204 0.000 0.809 149 E CB -0.065 29.726 29.700 0.151 0.000 0.749 149 E HN 0.706 nan 8.360 nan 0.000 0.450 150 H N 0.033 119.154 119.070 0.086 0.000 2.319 150 H HA -0.174 4.382 4.556 0.000 0.000 0.299 150 H C 2.186 177.567 175.328 0.089 0.000 1.092 150 H CA 2.455 58.544 56.048 0.068 0.000 1.302 150 H CB -0.174 29.615 29.762 0.044 0.000 1.373 150 H HN 0.128 nan 8.280 nan 0.000 0.497 151 Q N 0.399 120.305 119.800 0.177 0.000 2.084 151 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 151 Q C 2.609 178.649 176.000 0.067 0.000 0.978 151 Q CA 2.141 58.010 55.803 0.110 0.000 0.844 151 Q CB -0.578 28.286 28.738 0.210 0.000 0.898 151 Q HN 0.592 nan 8.270 nan 0.000 0.426 152 S N -0.661 115.121 115.700 0.137 0.000 2.382 152 S HA -0.151 4.319 4.470 0.000 0.000 0.228 152 S C 1.971 176.591 174.600 0.035 0.000 1.027 152 S CA 1.347 59.624 58.200 0.129 0.000 0.991 152 S CB -0.615 62.739 63.200 0.257 0.000 0.823 152 S HN 0.465 nan 8.310 nan 0.000 0.469 153 I N 1.710 122.281 120.570 0.002 0.000 2.286 153 I HA -0.110 4.060 4.170 0.000 0.000 0.245 153 I C 2.644 178.712 176.117 -0.081 0.000 1.104 153 I CA 1.155 62.428 61.300 -0.045 0.000 1.397 153 I CB -0.293 37.676 38.000 -0.051 0.000 1.072 153 I HN 0.245 nan 8.210 nan 0.000 0.417 154 K N 0.770 121.090 120.400 -0.132 0.000 2.160 154 K HA -0.186 4.134 4.320 0.000 0.000 0.206 154 K C 1.819 178.384 176.600 -0.058 0.000 1.047 154 K CA 1.428 57.645 56.287 -0.116 0.000 0.930 154 K CB -0.323 32.089 32.500 -0.147 0.000 0.720 154 K HN 0.316 nan 8.250 nan 0.000 0.450 155 N N 0.992 119.670 118.700 -0.037 0.000 2.120 155 N HA -0.118 4.622 4.740 0.000 0.000 0.188 155 N C 1.712 177.201 175.510 -0.034 0.000 1.024 155 N CA 0.986 54.020 53.050 -0.026 0.000 0.852 155 N CB -0.168 38.312 38.487 -0.012 0.000 1.003 155 N HN 0.090 nan 8.380 nan 0.000 0.424 156 I N 1.420 121.967 120.570 -0.037 0.000 2.179 156 I HA -0.174 3.996 4.170 0.000 0.000 0.242 156 I C 2.220 178.315 176.117 -0.037 0.000 1.088 156 I CA 0.773 62.049 61.300 -0.039 0.000 1.357 156 I CB -1.081 36.895 38.000 -0.040 0.000 1.051 156 I HN 0.066 nan 8.210 nan 0.000 0.409 157 I N 0.505 121.050 120.570 -0.041 0.000 2.194 157 I HA -0.370 3.800 4.170 0.000 0.000 0.246 157 I C 2.745 178.844 176.117 -0.030 0.000 1.093 157 I CA 1.611 62.889 61.300 -0.036 0.000 1.355 157 I CB -0.413 37.561 38.000 -0.043 0.000 1.046 157 I HN 0.384 nan 8.210 nan 0.000 0.413 158 Q N 1.214 120.996 119.800 -0.030 0.000 2.079 158 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 158 Q C 2.377 178.363 176.000 -0.023 0.000 0.974 158 Q CA 1.436 57.224 55.803 -0.024 0.000 0.840 158 Q CB -0.032 28.692 28.738 -0.023 0.000 0.898 158 Q HN 0.514 nan 8.270 nan 0.000 0.430 159 L N 0.022 121.229 121.223 -0.028 0.000 2.046 159 L HA -0.168 4.172 4.340 0.000 0.000 0.208 159 L C 2.429 179.285 176.870 -0.024 0.000 1.077 159 L CA 0.744 55.567 54.840 -0.028 0.000 0.747 159 L CB -0.378 41.660 42.059 -0.035 0.000 0.896 159 L HN 0.138 nan 8.230 nan 0.000 0.432 160 V N -0.430 119.470 119.914 -0.024 0.000 2.307 160 V HA -0.271 3.849 4.120 0.000 0.000 0.245 160 V C 2.156 178.240 176.094 -0.016 0.000 1.045 160 V CA 1.790 64.078 62.300 -0.020 0.000 1.024 160 V CB -0.520 31.291 31.823 -0.020 0.000 0.651 160 V HN 0.406 nan 8.190 nan 0.000 0.449 161 D N 0.657 121.047 120.400 -0.016 0.000 2.106 161 D HA -0.202 4.438 4.640 0.000 0.000 0.191 161 D C 2.214 178.507 176.300 -0.012 0.000 0.997 161 D CA 1.978 55.970 54.000 -0.013 0.000 0.834 161 D CB -0.368 40.424 40.800 -0.013 0.000 0.956 161 D HN 0.450 nan 8.370 nan 0.000 0.448 162 A N 0.521 123.333 122.820 -0.013 0.000 1.898 162 A HA 0.009 4.329 4.320 0.000 0.000 0.216 162 A C 2.389 179.966 177.584 -0.011 0.000 1.181 162 A CA 2.075 54.104 52.037 -0.012 0.000 0.620 162 A CB -0.992 17.999 19.000 -0.014 0.000 0.819 162 A HN 0.314 nan 8.150 nan 0.000 0.442 163 G N -1.053 107.739 108.800 -0.013 0.000 2.422 163 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 163 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 163 G C 1.436 176.331 174.900 -0.008 0.000 1.140 163 G CA 1.129 46.222 45.100 -0.011 0.000 0.775 163 G HN 0.324 nan 8.290 nan 0.000 0.545 164 M N 0.644 120.239 119.600 -0.008 0.000 2.279 164 M HA 0.038 4.518 4.480 0.000 0.000 0.264 164 M C 2.252 178.550 176.300 -0.003 0.000 1.062 164 M CA 0.883 56.179 55.300 -0.006 0.000 1.099 164 M CB -0.719 31.876 32.600 -0.008 0.000 1.394 164 M HN 0.235 nan 8.290 nan 0.000 0.426 165 K N -0.716 119.682 120.400 -0.004 0.000 2.280 165 K HA -0.048 4.272 4.320 0.000 0.000 0.202 165 K C 1.710 178.310 176.600 0.002 0.000 1.047 165 K CA 0.878 57.164 56.287 -0.002 0.000 0.942 165 K CB 0.227 32.725 32.500 -0.003 0.000 0.739 165 K HN 0.179 nan 8.250 nan 0.000 0.457 166 V N -0.880 119.036 119.914 0.002 0.000 3.548 166 V HA 0.133 4.253 4.120 0.000 0.000 0.279 166 V C 0.730 176.830 176.094 0.011 0.000 1.446 166 V CA 0.600 62.903 62.300 0.006 0.000 1.023 166 V CB 1.060 32.884 31.823 0.001 0.000 0.820 166 V HN 0.492 nan 8.190 nan 0.000 0.438 167 G N 1.355 110.160 108.800 0.008 0.000 2.160 167 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 167 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 167 G C -0.060 174.842 174.900 0.003 0.000 1.022 167 G CA 0.531 45.636 45.100 0.009 0.000 0.741 167 G HN 0.403 nan 8.290 nan 0.000 0.508 168 M N 1.436 121.035 119.600 -0.002 0.000 2.080 168 M HA 0.591 5.071 4.480 0.000 0.000 0.350 168 M C -2.225 174.071 176.300 -0.007 0.000 1.173 168 M CA -2.572 52.725 55.300 -0.006 0.000 1.052 168 M CB 1.070 33.664 32.600 -0.010 0.000 1.577 168 M HN -0.051 nan 8.290 nan 0.000 0.455 169 P HA 0.204 nan 4.420 nan 0.000 0.269 169 P C -1.100 176.197 177.300 -0.005 0.000 1.209 169 P CA -0.185 62.917 63.100 0.004 0.000 0.776 169 P CB 0.572 32.288 31.700 0.026 0.000 0.876 170 T N 2.932 117.482 114.554 -0.006 0.000 2.829 170 T HA 0.542 4.892 4.350 0.000 0.000 0.280 170 T C -0.247 174.445 174.700 -0.013 0.000 0.999 170 T CA -0.439 61.650 62.100 -0.018 0.000 0.983 170 T CB 0.637 69.491 68.868 -0.024 0.000 0.968 170 T HN 0.343 nan 8.240 nan 0.000 0.446 171 M N 3.423 123.009 119.600 -0.024 0.000 2.149 171 M HA 0.687 5.167 4.480 0.000 0.000 0.342 171 M C -0.746 175.529 176.300 -0.043 0.000 1.068 171 M CA -0.776 54.511 55.300 -0.022 0.000 0.991 171 M CB 0.638 33.224 32.600 -0.023 0.000 1.596 171 M HN 0.679 nan 8.290 nan 0.000 0.439 172 A N 5.288 128.084 122.820 -0.040 0.000 2.274 172 A HA 0.652 4.972 4.320 0.000 0.000 0.309 172 A C -0.925 176.621 177.584 -0.064 0.000 1.226 172 A CA -0.618 51.386 52.037 -0.055 0.000 0.853 172 A CB 0.658 19.630 19.000 -0.047 0.000 1.146 172 A HN 0.669 nan 8.150 nan 0.000 0.518 173 V N 2.825 122.687 119.914 -0.086 0.000 2.398 173 V HA 0.390 4.510 4.120 0.000 0.000 0.286 173 V C 0.714 176.750 176.094 -0.096 0.000 1.026 173 V CA -0.229 62.014 62.300 -0.095 0.000 0.868 173 V CB 1.505 33.268 31.823 -0.099 0.000 0.982 173 V HN 0.973 nan 8.190 nan 0.000 0.443 174 T N 1.638 116.173 114.554 -0.032 0.000 2.855 174 T HA 0.478 4.828 4.350 0.000 0.000 0.290 174 T C 0.466 175.281 174.700 0.190 0.000 0.941 174 T CA -0.208 61.943 62.100 0.085 0.000 1.030 174 T CB 0.315 69.331 68.868 0.247 0.000 0.935 174 T HN 0.866 nan 8.240 nan 0.000 0.564 175 G N 2.438 111.234 108.800 -0.008 0.000 2.377 175 G HA2 0.567 4.527 3.960 0.000 0.000 0.299 175 G HA3 0.567 4.527 3.960 0.000 0.000 0.299 175 G C -0.430 174.657 174.900 0.312 0.000 1.150 175 G CA -0.664 44.484 45.100 0.080 0.000 0.847 175 G HN 0.729 nan 8.290 nan 0.000 0.501 182 R N 4.670 125.043 120.500 -0.211 0.000 2.937 182 R HA 0.491 4.831 4.340 0.000 0.000 0.264 182 R C -0.627 175.671 176.300 -0.004 0.000 1.334 182 R CA -0.566 55.418 56.100 -0.193 0.000 1.516 182 R CB 0.412 30.754 30.300 0.070 0.000 1.187 182 R HN 0.823 nan 8.270 nan 0.000 0.609 183 D N -0.656 119.707 120.400 -0.062 0.000 2.506 183 D HA -0.018 4.622 4.640 0.000 0.000 0.254 183 D C 0.625 177.017 176.300 0.154 0.000 1.089 183 D CA -0.772 53.267 54.000 0.065 0.000 1.050 183 D CB 0.778 41.592 40.800 0.023 0.000 1.221 183 D HN 0.033 nan 8.370 nan 0.000 0.589 184 Q N 0.310 120.198 119.800 0.147 0.000 2.050 184 Q HA -0.203 4.138 4.340 0.000 0.000 0.202 184 Q C 2.020 178.085 176.000 0.109 0.000 0.980 184 Q CA 1.716 57.614 55.803 0.158 0.000 0.840 184 Q CB -0.131 28.663 28.738 0.092 0.000 0.898 184 Q HN 0.703 nan 8.270 nan 0.000 0.424 185 R N -0.933 119.607 120.500 0.065 0.000 2.127 185 R HA -0.193 4.148 4.340 0.000 0.000 0.238 185 R C 2.210 178.524 176.300 0.024 0.000 1.134 185 R CA 1.573 57.694 56.100 0.036 0.000 0.975 185 R CB -1.104 29.212 30.300 0.027 0.000 0.865 185 R HN 0.316 nan 8.270 nan 0.000 0.447 186 Y N 1.233 121.470 120.300 -0.106 0.000 2.109 186 Y HA -0.115 4.435 4.550 0.000 0.000 0.285 186 Y C 1.747 177.552 175.900 -0.159 0.000 1.131 186 Y CA 1.429 59.411 58.100 -0.196 0.000 1.121 186 Y CB -0.361 37.870 38.460 -0.382 0.000 0.987 186 Y HN -0.086 nan 8.280 nan 0.000 0.495 187 F N 0.042 120.006 119.950 0.023 0.000 2.269 187 F HA -0.168 4.359 4.527 0.000 0.000 0.301 187 F C 2.630 178.349 175.800 -0.135 0.000 1.082 187 F CA 1.453 59.412 58.000 -0.068 0.000 1.360 187 F CB -1.059 38.012 39.000 0.119 0.000 1.041 187 F HN 0.011 nan 8.300 nan 0.000 0.512 188 S N 0.284 116.012 115.700 0.045 0.000 2.356 188 S HA -0.172 4.298 4.470 0.000 0.000 0.223 188 S C 2.056 176.610 174.600 -0.076 0.000 1.032 188 S CA 1.067 59.253 58.200 -0.023 0.000 1.005 188 S CB -0.643 62.543 63.200 -0.023 0.000 0.867 188 S HN 0.273 nan 8.310 nan 0.000 0.449 189 L N 2.005 123.150 121.223 -0.130 0.000 1.971 189 L HA -0.141 4.200 4.340 0.000 0.000 0.215 189 L C 2.406 179.169 176.870 -0.179 0.000 1.072 189 L CA 2.249 56.994 54.840 -0.159 0.000 0.758 189 L CB -1.209 40.730 42.059 -0.201 0.000 0.889 189 L HN 0.257 nan 8.230 nan 0.000 0.433 190 A N -1.236 121.408 122.820 -0.294 0.000 1.865 190 A HA -0.274 4.046 4.320 0.000 0.000 0.217 190 A C 2.376 179.911 177.584 -0.081 0.000 1.191 190 A CA 3.089 55.004 52.037 -0.204 0.000 0.623 190 A CB -1.549 17.305 19.000 -0.243 0.000 0.826 190 A HN 0.667 nan 8.150 nan 0.000 0.444 191 T N -2.061 112.468 114.554 -0.042 0.000 2.746 191 T HA -0.203 4.148 4.350 0.000 0.000 0.267 191 T C 1.984 176.654 174.700 -0.050 0.000 1.039 191 T CA 1.674 63.754 62.100 -0.034 0.000 1.142 191 T CB -0.307 68.542 68.868 -0.032 0.000 0.866 191 T HN 0.388 nan 8.240 nan 0.000 0.444 192 R N 1.393 121.858 120.500 -0.057 0.000 2.073 192 R HA 0.169 4.509 4.340 0.000 0.000 0.234 192 R C 2.423 178.695 176.300 -0.047 0.000 1.134 192 R CA 1.362 57.430 56.100 -0.053 0.000 0.952 192 R CB -1.089 29.179 30.300 -0.053 0.000 0.850 192 R HN 0.582 nan 8.270 nan 0.000 0.433 193 I N 0.418 120.958 120.570 -0.051 0.000 2.151 193 I HA -0.315 3.855 4.170 0.000 0.000 0.243 193 I C 2.294 178.389 176.117 -0.037 0.000 1.080 193 I CA 1.588 62.863 61.300 -0.041 0.000 1.339 193 I CB -0.536 37.439 38.000 -0.042 0.000 1.039 193 I HN 0.348 nan 8.210 nan 0.000 0.409 194 A N 0.651 123.447 122.820 -0.040 0.000 1.902 194 A HA -0.150 4.170 4.320 0.000 0.000 0.217 194 A C 2.555 180.118 177.584 -0.035 0.000 1.181 194 A CA 1.838 53.853 52.037 -0.037 0.000 0.623 194 A CB -0.820 18.156 19.000 -0.039 0.000 0.818 194 A HN 0.447 nan 8.150 nan 0.000 0.443 195 A N -0.359 122.439 122.820 -0.037 0.000 1.877 195 A HA -0.182 4.138 4.320 0.000 0.000 0.216 195 A C 1.962 179.527 177.584 -0.032 0.000 1.186 195 A CA 2.114 54.130 52.037 -0.036 0.000 0.620 195 A CB -0.561 18.413 19.000 -0.042 0.000 0.822 195 A HN 0.562 nan 8.150 nan 0.000 0.443 196 E N -0.835 119.346 120.200 -0.032 0.000 2.085 196 E HA -0.179 4.171 4.350 0.000 0.000 0.194 196 E C 1.975 178.561 176.600 -0.024 0.000 0.994 196 E CA 1.573 57.957 56.400 -0.027 0.000 0.801 196 E CB -0.184 29.500 29.700 -0.027 0.000 0.743 196 E HN 0.448 nan 8.360 nan 0.000 0.453 197 M N -1.711 117.874 119.600 -0.026 0.000 2.296 197 M HA 0.086 4.566 4.480 0.000 0.000 0.265 197 M C 1.602 177.888 176.300 -0.023 0.000 1.064 197 M CA 1.603 56.889 55.300 -0.024 0.000 1.109 197 M CB -0.013 32.570 32.600 -0.028 0.000 1.396 197 M HN 0.397 nan 8.290 nan 0.000 0.430 198 G N -1.231 107.555 108.800 -0.024 0.000 2.613 198 G HA2 0.011 3.971 3.960 0.000 0.000 0.199 198 G HA3 0.011 3.971 3.960 0.000 0.000 0.199 198 G C 0.279 175.167 174.900 -0.020 0.000 0.991 198 G CA -0.127 44.960 45.100 -0.021 0.000 0.756 198 G HN 0.700 nan 8.290 nan 0.000 0.515 199 A N 0.287 123.093 122.820 -0.023 0.000 2.567 199 A HA 0.497 4.817 4.320 0.000 0.000 0.240 199 A C 1.230 178.805 177.584 -0.015 0.000 1.053 199 A CA 1.337 53.362 52.037 -0.020 0.000 0.755 199 A CB 0.337 19.322 19.000 -0.025 0.000 0.978 199 A HN 0.389 nan 8.150 nan 0.000 0.507 200 Q N 0.965 120.763 119.800 -0.003 0.000 2.354 200 Q HA 0.296 4.636 4.340 0.000 0.000 0.203 200 Q C -0.226 175.785 176.000 0.017 0.000 0.933 200 Q CA 0.963 56.769 55.803 0.005 0.000 0.901 200 Q CB 0.222 28.971 28.738 0.020 0.000 1.007 200 Q HN 0.785 nan 8.270 nan 0.000 0.495 201 I N 0.675 121.265 120.570 0.034 0.000 2.498 201 I HA 0.328 4.498 4.170 0.000 0.000 0.290 201 I C -0.965 175.165 176.117 0.023 0.000 1.032 201 I CA -0.955 60.383 61.300 0.064 0.000 1.073 201 I CB 2.033 40.117 38.000 0.140 0.000 1.251 201 I HN -0.094 nan 8.210 nan 0.000 0.426 202 I N 5.290 125.867 120.570 0.012 0.000 2.433 202 I HA 0.378 4.548 4.170 0.000 0.000 0.292 202 I C -0.224 175.884 176.117 -0.015 0.000 1.001 202 I CA -0.662 60.629 61.300 -0.015 0.000 1.119 202 I CB 1.745 39.725 38.000 -0.033 0.000 1.289 202 I HN 0.588 nan 8.210 nan 0.000 0.438 203 K N 4.354 124.728 120.400 -0.044 0.000 2.323 203 K HA 0.629 4.949 4.320 0.000 0.000 0.259 203 K C -0.742 175.774 176.600 -0.140 0.000 0.947 203 K CA -0.149 56.092 56.287 -0.078 0.000 0.819 203 K CB 1.930 34.377 32.500 -0.088 0.000 1.109 203 K HN 0.765 nan 8.250 nan 0.000 0.429 204 T N 1.968 116.414 114.554 -0.180 0.000 2.669 204 T HA 0.445 4.795 4.350 0.000 0.000 0.283 204 T C -1.527 172.921 174.700 -0.421 0.000 1.019 204 T CA -0.503 61.423 62.100 -0.289 0.000 1.039 204 T CB 0.405 69.148 68.868 -0.208 0.000 1.374 204 T HN 0.410 nan 8.240 nan 0.000 0.523 205 Y N 0.333 120.370 120.300 -0.439 0.000 2.419 205 Y HA 0.568 5.119 4.550 0.000 0.000 0.328 205 Y C -0.229 175.581 175.900 -0.151 0.000 1.162 205 Y CA -0.676 57.260 58.100 -0.272 0.000 1.174 205 Y CB 0.839 39.130 38.460 -0.282 0.000 1.228 205 Y HN 0.623 nan 8.280 nan 0.000 0.473 206 Y N 1.158 121.453 120.300 -0.009 0.000 2.336 206 Y HA 0.520 5.070 4.550 0.000 0.000 0.331 206 Y C -0.848 175.054 175.900 0.004 0.000 1.211 206 Y CA -0.632 57.342 58.100 -0.210 0.000 1.346 206 Y CB 0.624 38.865 38.460 -0.365 0.000 1.271 206 Y HN 0.337 nan 8.280 nan 0.000 0.538 207 V N 6.141 125.554 119.914 -0.835 0.000 2.735 207 V HA 0.176 4.296 4.120 0.000 0.000 0.310 207 V C 0.610 176.288 176.094 -0.694 0.000 1.061 207 V CA -0.817 61.223 62.300 -0.433 0.000 0.913 207 V CB 1.906 33.739 31.823 0.016 0.000 1.005 207 V HN 0.880 nan 8.190 nan 0.000 0.428 208 E N 2.580 122.626 120.200 -0.256 0.000 2.097 208 E HA -0.182 4.168 4.350 0.000 0.000 0.196 208 E C 0.446 177.013 176.600 -0.055 0.000 1.000 208 E CA 1.441 57.788 56.400 -0.089 0.000 0.804 208 E CB 0.010 29.714 29.700 0.007 0.000 0.740 208 E HN 0.764 nan 8.360 nan 0.000 0.454 209 K N -2.540 117.838 120.400 -0.037 0.000 2.501 209 K HA 0.555 4.875 4.320 0.000 0.000 0.252 209 K C 0.411 177.034 176.600 0.037 0.000 0.934 209 K CA -0.244 56.054 56.287 0.017 0.000 0.797 209 K CB 2.287 34.808 32.500 0.034 0.000 1.270 209 K HN 0.022 nan 8.250 nan 0.000 0.431 210 G N 1.718 110.555 108.800 0.063 0.000 2.179 210 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 210 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 210 G C 0.313 175.262 174.900 0.081 0.000 0.990 210 G CA 0.152 45.290 45.100 0.064 0.000 0.646 210 G HN 0.637 nan 8.290 nan 0.000 0.517 211 F N 1.627 121.542 119.950 -0.058 0.000 2.126 211 F HA -0.005 4.522 4.527 0.000 0.000 0.299 211 F C 2.410 178.213 175.800 0.004 0.000 1.096 211 F CA 2.599 60.569 58.000 -0.051 0.000 1.255 211 F CB -0.076 38.866 39.000 -0.097 0.000 0.997 211 F HN 0.399 nan 8.300 nan 0.000 0.479 212 E N -0.194 120.067 120.200 0.102 0.000 2.147 212 E HA -0.297 4.053 4.350 0.000 0.000 0.199 212 E C 2.201 178.739 176.600 -0.103 0.000 1.005 212 E CA 1.690 58.091 56.400 0.001 0.000 0.810 212 E CB -0.225 29.510 29.700 0.058 0.000 0.736 212 E HN 0.487 nan 8.360 nan 0.000 0.460 213 R N 0.118 120.569 120.500 -0.082 0.000 2.148 213 R HA -0.024 4.316 4.340 0.000 0.000 0.223 213 R C 2.316 178.534 176.300 -0.136 0.000 1.088 213 R CA 0.743 56.794 56.100 -0.081 0.000 0.985 213 R CB -0.101 30.177 30.300 -0.037 0.000 0.880 213 R HN 0.207 nan 8.270 nan 0.000 0.451 214 I N -0.143 120.289 120.570 -0.230 0.000 2.233 214 I HA -0.231 3.939 4.170 0.000 0.000 0.243 214 I C 2.075 178.006 176.117 -0.311 0.000 1.093 214 I CA 1.057 62.194 61.300 -0.272 0.000 1.380 214 I CB -0.239 37.531 38.000 -0.384 0.000 1.067 214 I HN -0.042 nan 8.210 nan 0.000 0.413 215 V N 1.218 120.871 119.914 -0.435 0.000 2.295 215 V HA -0.298 3.822 4.120 0.000 0.000 0.246 215 V C 2.730 178.720 176.094 -0.173 0.000 1.049 215 V CA 2.080 64.199 62.300 -0.301 0.000 1.024 215 V CB -1.014 30.644 31.823 -0.275 0.000 0.648 215 V HN 0.498 nan 8.190 nan 0.000 0.447 216 A N 0.321 123.056 122.820 -0.143 0.000 1.972 216 A HA -0.058 4.262 4.320 0.000 0.000 0.219 216 A C 2.264 179.797 177.584 -0.086 0.000 1.169 216 A CA 1.792 53.772 52.037 -0.095 0.000 0.635 216 A CB -0.891 18.067 19.000 -0.070 0.000 0.810 216 A HN 0.566 nan 8.150 nan 0.000 0.446 217 G N -2.024 106.720 108.800 -0.094 0.000 2.880 217 G HA2 0.173 4.133 3.960 0.000 0.000 0.209 217 G HA3 0.173 4.133 3.960 0.000 0.000 0.209 217 G C 0.468 175.323 174.900 -0.076 0.000 1.157 217 G CA 0.715 45.770 45.100 -0.075 0.000 0.779 217 G HN 0.529 nan 8.290 nan 0.000 0.539 218 C N 1.591 120.836 119.300 -0.092 0.000 2.273 218 C HA 0.615 5.075 4.460 0.000 0.000 0.328 218 C C -1.137 173.805 174.990 -0.080 0.000 1.275 218 C CA -2.088 56.879 59.018 -0.085 0.000 1.704 218 C CB 1.612 29.291 27.740 -0.101 0.000 2.326 218 C HN 0.183 nan 8.230 nan 0.000 0.517 219 P HA 0.020 nan 4.420 nan 0.000 0.233 219 P C 0.194 177.451 177.300 -0.071 0.000 1.167 219 P CA 0.921 63.984 63.100 -0.062 0.000 0.770 219 P CB -0.231 31.440 31.700 -0.048 0.000 0.837 220 V N -6.201 113.667 119.914 -0.078 0.000 3.158 220 V HA 0.715 4.835 4.120 0.000 0.000 0.315 220 V C -2.985 173.038 176.094 -0.118 0.000 1.148 220 V CA -3.393 58.851 62.300 -0.092 0.000 1.042 220 V CB 0.988 32.771 31.823 -0.067 0.000 1.101 220 V HN -0.369 nan 8.190 nan 0.000 0.448 221 P HA 0.326 nan 4.420 nan 0.000 0.265 221 P C -0.677 176.575 177.300 -0.080 0.000 1.193 221 P CA 0.489 63.460 63.100 -0.215 0.000 0.765 221 P CB 0.201 31.605 31.700 -0.494 0.000 0.823 222 I N 2.875 123.417 120.570 -0.047 0.000 2.493 222 I HA 0.370 4.540 4.170 0.000 0.000 0.298 222 I C -0.346 175.817 176.117 0.078 0.000 0.998 222 I CA -0.934 60.370 61.300 0.007 0.000 1.137 222 I CB 2.026 40.009 38.000 -0.029 0.000 1.310 222 I HN -0.018 nan 8.210 nan 0.000 0.445 223 V N 6.462 126.423 119.914 0.078 0.000 2.656 223 V HA 0.450 4.570 4.120 0.000 0.000 0.307 223 V C -0.196 175.915 176.094 0.029 0.000 1.051 223 V CA -0.658 61.687 62.300 0.074 0.000 0.893 223 V CB 2.276 34.142 31.823 0.071 0.000 0.999 223 V HN 0.544 nan 8.190 nan 0.000 0.426 224 I N 2.254 122.838 120.570 0.023 0.000 2.428 224 I HA 0.907 5.078 4.170 0.000 0.000 0.296 224 I C 0.372 176.441 176.117 -0.079 0.000 0.985 224 I CA -0.354 60.931 61.300 -0.025 0.000 1.260 224 I CB 1.607 39.601 38.000 -0.011 0.000 1.389 224 I HN 0.620 nan 8.210 nan 0.000 0.484 225 A N 4.150 126.868 122.820 -0.171 0.000 2.351 225 A HA 0.534 4.854 4.320 0.000 0.000 0.257 225 A C 1.304 178.888 177.584 -0.000 0.000 1.087 225 A CA 0.095 52.053 52.037 -0.132 0.000 0.798 225 A CB 0.560 19.362 19.000 -0.330 0.000 1.033 225 A HN 1.065 nan 8.150 nan 0.000 0.488 226 G N 0.626 109.450 108.800 0.040 0.000 2.422 226 G HA2 0.385 4.346 3.960 0.000 0.000 0.218 226 G HA3 0.385 4.346 3.960 0.000 0.000 0.218 226 G C 1.183 176.141 174.900 0.097 0.000 1.146 226 G CA 0.998 46.123 45.100 0.043 0.000 0.769 226 G HN 2.363 nan 8.290 nan 0.000 0.547 227 G N -0.123 108.790 108.800 0.188 0.000 2.782 227 G HA2 -0.145 3.815 3.960 0.000 0.000 0.228 227 G HA3 -0.145 3.815 3.960 0.000 0.000 0.228 227 G C 0.134 175.105 174.900 0.119 0.000 1.372 227 G CA 0.035 45.271 45.100 0.226 0.000 0.862 227 G HN 1.079 nan 8.290 nan 0.000 0.547 228 K N -0.150 120.306 120.400 0.093 0.000 2.344 228 K HA 0.434 4.754 4.320 0.000 0.000 0.260 228 K C 0.528 177.132 176.600 0.006 0.000 0.988 228 K CA 0.239 56.554 56.287 0.047 0.000 0.909 228 K CB 0.427 32.951 32.500 0.040 0.000 0.968 228 K HN 0.570 nan 8.250 nan 0.000 0.505 229 K N 1.659 122.048 120.400 -0.018 0.000 2.484 229 K HA 0.070 4.390 4.320 0.000 0.000 0.280 229 K C -0.912 175.673 176.600 -0.026 0.000 1.013 229 K CA 0.449 56.712 56.287 -0.040 0.000 1.029 229 K CB 0.013 32.489 32.500 -0.039 0.000 0.902 229 K HN 0.594 nan 8.250 nan 0.000 0.481 230 L N 5.572 126.772 121.223 -0.037 0.000 2.283 230 L HA 0.550 4.890 4.340 0.000 0.000 0.259 230 L C -2.118 174.725 176.870 -0.044 0.000 1.027 230 L CA -2.879 51.940 54.840 -0.035 0.000 0.828 230 L CB 1.907 43.942 42.059 -0.039 0.000 1.380 230 L HN 0.558 nan 8.230 nan 0.000 0.425 231 P HA 0.003 nan 4.420 nan 0.000 0.264 231 P C -0.113 177.132 177.300 -0.092 0.000 1.183 231 P CA 0.140 63.211 63.100 -0.049 0.000 0.763 231 P CB 0.610 32.274 31.700 -0.059 0.000 0.807 232 E N 2.127 122.271 120.200 -0.092 0.000 2.114 232 E HA -0.241 4.109 4.350 0.000 0.000 0.199 232 E C 1.926 178.407 176.600 -0.199 0.000 1.008 232 E CA 1.401 57.687 56.400 -0.190 0.000 0.810 232 E CB -0.288 29.175 29.700 -0.395 0.000 0.739 232 E HN 0.360 nan 8.360 nan 0.000 0.456 233 R N 0.450 120.776 120.500 -0.289 0.000 2.081 233 R HA -0.135 4.205 4.340 0.000 0.000 0.235 233 R C 1.909 178.045 176.300 -0.273 0.000 1.131 233 R CA 1.467 57.268 56.100 -0.498 0.000 0.960 233 R CB -0.022 29.740 30.300 -0.897 0.000 0.856 233 R HN 0.301 nan 8.270 nan 0.000 0.436 234 E N -0.340 119.739 120.200 -0.200 0.000 2.107 234 E HA -0.118 4.232 4.350 0.000 0.000 0.191 234 E C 1.938 178.473 176.600 -0.108 0.000 0.982 234 E CA 0.874 57.194 56.400 -0.134 0.000 0.809 234 E CB -0.042 29.600 29.700 -0.097 0.000 0.756 234 E HN 0.348 nan 8.360 nan 0.000 0.459 235 A N 1.530 124.285 122.820 -0.108 0.000 1.883 235 A HA -0.186 4.134 4.320 0.000 0.000 0.217 235 A C 2.218 179.745 177.584 -0.095 0.000 1.186 235 A CA 1.177 53.157 52.037 -0.095 0.000 0.624 235 A CB -0.726 18.216 19.000 -0.097 0.000 0.822 235 A HN 0.132 nan 8.150 nan 0.000 0.444 236 L N -0.878 120.290 121.223 -0.092 0.000 2.083 236 L HA -0.170 4.170 4.340 0.000 0.000 0.209 236 L C 2.680 179.533 176.870 -0.029 0.000 1.083 236 L CA 1.265 56.076 54.840 -0.049 0.000 0.752 236 L CB -0.592 41.453 42.059 -0.023 0.000 0.899 236 L HN 0.350 nan 8.230 nan 0.000 0.433 237 E N 0.075 120.233 120.200 -0.070 0.000 2.085 237 E HA -0.273 4.077 4.350 0.000 0.000 0.194 237 E C 2.144 178.702 176.600 -0.070 0.000 0.994 237 E CA 1.414 57.782 56.400 -0.053 0.000 0.801 237 E CB -0.176 29.468 29.700 -0.092 0.000 0.743 237 E HN 0.450 nan 8.360 nan 0.000 0.453 238 M N -0.039 119.467 119.600 -0.156 0.000 2.080 238 M HA -0.213 4.267 4.480 0.000 0.000 0.260 238 M C 2.381 178.434 176.300 -0.412 0.000 1.068 238 M CA 1.510 56.599 55.300 -0.350 0.000 1.109 238 M CB -0.163 32.292 32.600 -0.241 0.000 1.342 238 M HN 0.186 nan 8.290 nan 0.000 0.405 239 C N -0.667 118.508 119.300 -0.209 0.000 2.432 239 C HA -0.210 4.250 4.460 0.000 0.000 0.277 239 C C 2.262 177.167 174.990 -0.142 0.000 1.249 239 C CA 0.877 59.791 59.018 -0.173 0.000 1.725 239 C CB -1.651 26.039 27.740 -0.084 0.000 2.028 239 C HN 0.883 nan 8.230 nan 0.000 0.477 240 W N 1.272 122.452 121.300 -0.199 0.000 2.338 240 W HA -0.182 4.478 4.660 0.000 0.000 0.304 240 W C 2.535 178.953 176.519 -0.168 0.000 1.212 240 W CA 1.578 58.836 57.345 -0.145 0.000 1.264 240 W CB -0.294 29.105 29.460 -0.103 0.000 1.142 240 W HN 0.292 nan 8.180 nan 0.000 0.512 241 Q N 0.310 120.139 119.800 0.048 0.000 2.020 241 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 241 Q C 2.395 178.205 176.000 -0.317 0.000 0.982 241 Q CA 2.027 57.774 55.803 -0.093 0.000 0.838 241 Q CB -1.506 27.113 28.738 -0.198 0.000 0.899 241 Q HN 0.430 nan 8.270 nan 0.000 0.423 242 A N 1.538 124.025 122.820 -0.556 0.000 1.859 242 A HA -0.204 4.116 4.320 0.000 0.000 0.217 242 A C 2.114 179.599 177.584 -0.165 0.000 1.198 242 A CA 1.657 53.425 52.037 -0.449 0.000 0.629 242 A CB -0.746 17.953 19.000 -0.501 0.000 0.830 242 A HN 0.297 nan 8.150 nan 0.000 0.446 243 I N 0.335 120.756 120.570 -0.248 0.000 2.163 243 I HA -0.245 3.926 4.170 0.000 0.000 0.243 243 I C 2.207 178.143 176.117 -0.302 0.000 1.085 243 I CA 2.325 63.481 61.300 -0.239 0.000 1.347 243 I CB -1.609 36.216 38.000 -0.290 0.000 1.044 243 I HN 0.461 nan 8.210 nan 0.000 0.408 244 D N 0.623 120.699 120.400 -0.540 0.000 2.182 244 D HA -0.219 4.421 4.640 0.000 0.000 0.201 244 D C 1.940 178.100 176.300 -0.233 0.000 0.986 244 D CA 1.218 54.869 54.000 -0.582 0.000 0.847 244 D CB 0.061 40.176 40.800 -1.141 0.000 0.942 244 D HN 0.422 nan 8.370 nan 0.000 0.467 245 Q N -1.523 118.231 119.800 -0.076 0.000 2.280 245 Q HA 0.315 4.655 4.340 0.000 0.000 0.201 245 Q C 0.903 176.975 176.000 0.120 0.000 0.890 245 Q CA 0.402 56.264 55.803 0.098 0.000 0.947 245 Q CB 1.110 30.033 28.738 0.308 0.000 1.081 245 Q HN 0.343 nan 8.270 nan 0.000 0.502 246 G N 0.164 108.997 108.800 0.057 0.000 2.183 246 G HA2 -0.165 3.795 3.960 0.000 0.000 0.168 246 G HA3 -0.165 3.795 3.960 0.000 0.000 0.168 246 G C 0.211 175.136 174.900 0.042 0.000 1.008 246 G CA -0.306 44.804 45.100 0.016 0.000 0.677 246 G HN 0.446 nan 8.290 nan 0.000 0.498 247 A N 0.338 123.243 122.820 0.142 0.000 2.466 247 A HA 0.636 4.956 4.320 0.000 0.000 0.238 247 A C 1.381 178.980 177.584 0.025 0.000 1.074 247 A CA 1.174 53.294 52.037 0.138 0.000 0.774 247 A CB 0.397 19.514 19.000 0.196 0.000 1.015 247 A HN 0.994 nan 8.150 nan 0.000 0.498 248 S N 0.241 115.961 115.700 0.032 0.000 2.597 248 S HA 0.489 4.960 4.470 0.000 0.000 0.224 248 S C 0.650 175.330 174.600 0.134 0.000 0.955 248 S CA 0.452 58.675 58.200 0.038 0.000 0.933 248 S CB -0.490 62.677 63.200 -0.055 0.000 0.788 248 S HN 1.823 nan 8.310 nan 0.000 0.488 249 G N 0.696 109.531 108.800 0.057 0.000 2.369 249 G HA2 0.283 4.244 3.960 0.000 0.000 0.307 249 G HA3 0.283 4.244 3.960 0.000 0.000 0.307 249 G C -1.371 173.525 174.900 -0.007 0.000 1.327 249 G CA -0.328 44.771 45.100 -0.001 0.000 0.963 249 G HN 0.737 nan 8.290 nan 0.000 0.590 250 V N -2.593 117.299 119.914 -0.036 0.000 2.914 250 V HA 0.888 5.008 4.120 0.000 0.000 0.314 250 V C -1.069 175.016 176.094 -0.016 0.000 1.084 250 V CA -0.633 61.649 62.300 -0.030 0.000 0.963 250 V CB 2.293 34.088 31.823 -0.047 0.000 1.025 250 V HN 0.798 nan 8.190 nan 0.000 0.432 251 D N 3.989 124.382 120.400 -0.011 0.000 2.551 251 D HA 0.364 5.004 4.640 0.000 0.000 0.294 251 D C 0.047 176.374 176.300 0.044 0.000 1.201 251 D CA -0.324 53.682 54.000 0.009 0.000 0.941 251 D CB 0.295 41.086 40.800 -0.016 0.000 0.995 251 D HN 0.573 nan 8.370 nan 0.000 0.502 252 M N 0.697 120.330 119.600 0.057 0.000 2.238 252 M HA 0.334 4.814 4.480 0.000 0.000 0.347 252 M C 1.167 177.542 176.300 0.125 0.000 1.173 252 M CA 0.121 55.454 55.300 0.055 0.000 1.147 252 M CB 1.536 34.152 32.600 0.026 0.000 1.547 252 M HN 0.365 nan 8.290 nan 0.000 0.455 253 G N 2.419 111.262 108.800 0.072 0.000 2.465 253 G HA2 0.135 4.096 3.960 0.000 0.000 0.178 253 G HA3 0.135 4.096 3.960 0.000 0.000 0.178 253 G C 1.228 175.606 174.900 -0.871 0.000 1.591 253 G CA -0.235 44.912 45.100 0.078 0.000 0.689 253 G HN 0.643 nan 8.290 nan 0.000 0.708 254 R N 0.920 120.913 120.500 -0.846 0.000 2.091 254 R HA -0.017 4.323 4.340 0.000 0.000 0.238 254 R C 1.933 177.881 176.300 -0.586 0.000 1.136 254 R CA 1.331 56.829 56.100 -1.004 0.000 0.959 254 R CB -0.318 29.753 30.300 -0.382 0.000 0.856 254 R HN 0.227 nan 8.270 nan 0.000 0.437 255 N N 0.492 119.002 118.700 -0.317 0.000 2.585 255 N HA -0.072 4.668 4.740 0.000 0.000 0.188 255 N C 1.436 176.845 175.510 -0.168 0.000 1.102 255 N CA 0.971 53.908 53.050 -0.188 0.000 0.920 255 N CB 0.203 38.621 38.487 -0.115 0.000 0.963 255 N HN 0.354 nan 8.380 nan 0.000 0.447 256 I N -0.659 119.770 120.570 -0.234 0.000 3.345 256 I HA -0.050 4.120 4.170 0.000 0.000 0.258 256 I C 1.512 177.592 176.117 -0.062 0.000 1.134 256 I CA 0.187 61.427 61.300 -0.100 0.000 1.457 256 I CB -0.217 37.773 38.000 -0.017 0.000 1.425 256 I HN -0.085 nan 8.210 nan 0.000 0.461 257 F N 1.052 121.007 119.950 0.009 0.000 2.661 257 F HA 0.100 4.627 4.527 0.000 0.000 0.298 257 F C 1.839 177.619 175.800 -0.034 0.000 1.137 257 F CA 0.500 58.486 58.000 -0.024 0.000 1.454 257 F CB -1.066 37.913 39.000 -0.036 0.000 1.103 257 F HN 0.037 nan 8.300 nan 0.000 0.577 258 Q N 0.467 120.248 119.800 -0.032 0.000 2.247 258 Q HA 0.156 4.497 4.340 0.000 0.000 0.204 258 Q C 0.657 176.657 176.000 -0.001 0.000 0.872 258 Q CA -0.158 55.660 55.803 0.024 0.000 0.951 258 Q CB 0.336 29.050 28.738 -0.040 0.000 1.099 258 Q HN 0.395 nan 8.270 nan 0.000 0.501 259 S N 0.035 115.735 115.700 0.001 0.000 2.632 259 S HA 0.049 4.519 4.470 0.000 0.000 0.271 259 S C 0.555 175.163 174.600 0.014 0.000 1.260 259 S CA -0.619 57.602 58.200 0.034 0.000 1.010 259 S CB 0.862 64.103 63.200 0.069 0.000 0.965 259 S HN 0.116 nan 8.310 nan 0.000 0.534 260 D N 0.765 121.161 120.400 -0.006 0.000 2.347 260 D HA 0.024 4.665 4.640 0.000 0.000 0.215 260 D C -0.000 176.008 176.300 -0.486 0.000 0.976 260 D CA 0.993 54.855 54.000 -0.231 0.000 0.884 260 D CB -0.067 40.562 40.800 -0.285 0.000 0.915 260 D HN 0.584 nan 8.370 nan 0.000 0.526 261 H N -0.893 118.232 119.070 0.092 0.000 2.439 261 H HA 0.180 4.737 4.556 0.000 0.000 0.228 261 H C -1.842 173.546 175.328 0.099 0.000 1.423 261 H CA -1.263 54.823 56.048 0.064 0.000 1.386 261 H CB 1.608 31.370 29.762 -0.001 0.000 1.641 261 H HN -0.047 nan 8.280 nan 0.000 0.508 262 P HA -0.184 nan 4.420 nan 0.000 0.213 262 P C 1.879 179.204 177.300 0.042 0.000 1.170 262 P CA 0.823 63.966 63.100 0.072 0.000 0.902 262 P CB 0.462 32.183 31.700 0.035 0.000 0.789 263 V N 0.174 120.071 119.914 -0.028 0.000 2.332 263 V HA -0.297 3.824 4.120 0.000 0.000 0.248 263 V C 2.511 178.543 176.094 -0.103 0.000 1.055 263 V CA 2.354 64.546 62.300 -0.179 0.000 1.038 263 V CB -1.865 29.777 31.823 -0.301 0.000 0.651 263 V HN 0.118 nan 8.190 nan 0.000 0.450 264 A N -0.434 122.393 122.820 0.010 0.000 1.877 264 A HA -0.287 4.033 4.320 0.000 0.000 0.216 264 A C 2.180 179.890 177.584 0.210 0.000 1.186 264 A CA 2.471 54.549 52.037 0.067 0.000 0.620 264 A CB -0.575 18.421 19.000 -0.007 0.000 0.822 264 A HN 0.487 nan 8.150 nan 0.000 0.443 265 M N -0.301 119.462 119.600 0.271 0.000 2.108 265 M HA -0.114 4.366 4.480 0.000 0.000 0.261 265 M C 2.069 178.417 176.300 0.080 0.000 1.066 265 M CA 1.879 57.272 55.300 0.156 0.000 1.107 265 M CB -0.630 32.017 32.600 0.078 0.000 1.356 265 M HN 0.440 nan 8.290 nan 0.000 0.406 266 M N -0.477 119.163 119.600 0.066 0.000 2.086 266 M HA -0.256 4.224 4.480 0.000 0.000 0.261 266 M C 2.053 178.405 176.300 0.087 0.000 1.067 266 M CA 1.866 57.208 55.300 0.070 0.000 1.116 266 M CB -0.643 32.000 32.600 0.072 0.000 1.348 266 M HN 0.216 nan 8.290 nan 0.000 0.407 267 K N 0.385 120.828 120.400 0.071 0.000 2.152 267 K HA -0.112 4.208 4.320 0.000 0.000 0.206 267 K C 2.113 178.782 176.600 0.115 0.000 1.048 267 K CA 1.419 57.763 56.287 0.096 0.000 0.933 267 K CB -0.301 32.235 32.500 0.060 0.000 0.721 267 K HN 0.316 nan 8.250 nan 0.000 0.447 268 A N 1.113 123.999 122.820 0.110 0.000 1.855 268 A HA -0.119 4.201 4.320 0.000 0.000 0.215 268 A C 2.404 180.045 177.584 0.095 0.000 1.191 268 A CA 1.401 53.505 52.037 0.111 0.000 0.613 268 A CB -0.739 18.327 19.000 0.110 0.000 0.829 268 A HN 0.058 nan 8.150 nan 0.000 0.442 269 V N 0.475 120.431 119.914 0.070 0.000 2.332 269 V HA -0.322 3.798 4.120 0.000 0.000 0.248 269 V C 2.743 178.872 176.094 0.059 0.000 1.055 269 V CA 2.171 64.499 62.300 0.046 0.000 1.038 269 V CB -0.915 30.925 31.823 0.029 0.000 0.651 269 V HN 0.574 nan 8.190 nan 0.000 0.450 270 Q N -0.123 119.742 119.800 0.108 0.000 2.061 270 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 270 Q C 2.529 178.631 176.000 0.170 0.000 0.984 270 Q CA 1.997 57.899 55.803 0.165 0.000 0.846 270 Q CB -0.646 28.223 28.738 0.218 0.000 0.902 270 Q HN 0.658 nan 8.270 nan 0.000 0.421 271 A N 0.716 123.665 122.820 0.215 0.000 1.892 271 A HA -0.182 4.139 4.320 0.000 0.000 0.218 271 A C 2.450 180.147 177.584 0.188 0.000 1.188 271 A CA 1.994 54.197 52.037 0.276 0.000 0.631 271 A CB -0.860 18.259 19.000 0.200 0.000 0.822 271 A HN 0.227 nan 8.150 nan 0.000 0.447 272 V N -0.812 119.176 119.914 0.123 0.000 2.358 272 V HA -0.192 3.928 4.120 0.000 0.000 0.246 272 V C 2.524 178.612 176.094 -0.010 0.000 1.047 272 V CA 1.895 64.255 62.300 0.100 0.000 1.035 272 V CB -0.629 31.256 31.823 0.104 0.000 0.658 272 V HN 0.375 nan 8.190 nan 0.000 0.452 273 V N -0.725 119.134 119.914 -0.092 0.000 2.302 273 V HA -0.157 3.963 4.120 0.000 0.000 0.243 273 V C 2.329 178.218 176.094 -0.340 0.000 1.036 273 V CA 1.795 63.944 62.300 -0.252 0.000 1.020 273 V CB -0.696 30.913 31.823 -0.355 0.000 0.657 273 V HN 0.586 nan 8.190 nan 0.000 0.453 274 H N -1.119 117.813 119.070 -0.230 0.000 2.497 274 H HA 0.120 4.676 4.556 0.000 0.000 0.282 274 H C 1.323 176.404 175.328 -0.412 0.000 1.003 274 H CA 1.093 56.901 56.048 -0.401 0.000 1.307 274 H CB 0.262 29.636 29.762 -0.647 0.000 1.437 274 H HN 0.519 nan 8.280 nan 0.000 0.544 275 H N 0.087 119.237 119.070 0.133 0.000 2.581 275 H HA 0.131 4.687 4.556 0.000 0.000 0.275 275 H C 0.232 175.607 175.328 0.078 0.000 1.126 275 H CA -0.336 55.770 56.048 0.097 0.000 1.097 275 H CB 0.426 30.245 29.762 0.096 0.000 1.626 275 H HN 0.140 nan 8.280 nan 0.000 0.565 276 N N 1.541 120.314 118.700 0.122 0.000 2.714 276 N HA -0.172 4.568 4.740 0.000 0.000 0.250 276 N C 0.053 175.681 175.510 0.195 0.000 1.117 276 N CA 0.700 53.817 53.050 0.112 0.000 0.719 276 N CB -0.623 37.920 38.487 0.093 0.000 1.081 276 N HN 0.475 nan 8.380 nan 0.000 0.557 277 E N 0.329 120.655 120.200 0.210 0.000 2.422 277 E HA 0.073 4.423 4.350 0.000 0.000 0.260 277 E C 0.957 177.740 176.600 0.306 0.000 1.108 277 E CA 0.369 56.896 56.400 0.212 0.000 0.943 277 E CB 0.493 30.300 29.700 0.179 0.000 0.961 277 E HN 0.424 nan 8.360 nan 0.000 0.443 278 T N -1.875 112.788 114.554 0.181 0.000 2.874 278 T HA 0.445 4.795 4.350 0.000 0.000 0.281 278 T C 1.225 175.897 174.700 -0.047 0.000 0.994 278 T CA -0.227 61.871 62.100 -0.004 0.000 1.015 278 T CB 1.453 70.242 68.868 -0.133 0.000 1.028 278 T HN 0.378 nan 8.240 nan 0.000 0.523 279 A N 1.384 124.046 122.820 -0.263 0.000 1.908 279 A HA -0.109 4.211 4.320 0.000 0.000 0.218 279 A C 1.989 179.548 177.584 -0.042 0.000 1.181 279 A CA 1.886 53.850 52.037 -0.123 0.000 0.627 279 A CB -1.036 17.830 19.000 -0.222 0.000 0.818 279 A HN 0.910 nan 8.150 nan 0.000 0.445 280 D N -0.717 119.636 120.400 -0.079 0.000 2.077 280 D HA -0.108 4.532 4.640 0.000 0.000 0.196 280 D C 2.160 178.504 176.300 0.073 0.000 0.986 280 D CA 0.876 54.881 54.000 0.010 0.000 0.829 280 D CB -0.403 40.375 40.800 -0.036 0.000 0.983 280 D HN 0.112 nan 8.370 nan 0.000 0.453 281 R N 0.803 121.323 120.500 0.033 0.000 2.119 281 R HA -0.101 4.239 4.340 0.000 0.000 0.246 281 R C 2.113 178.458 176.300 0.075 0.000 1.146 281 R CA 1.320 57.449 56.100 0.048 0.000 0.962 281 R CB -0.967 29.358 30.300 0.042 0.000 0.863 281 R HN 0.204 nan 8.270 nan 0.000 0.442 282 A N -0.388 122.489 122.820 0.096 0.000 1.898 282 A HA -0.203 4.117 4.320 0.000 0.000 0.216 282 A C 2.097 179.775 177.584 0.157 0.000 1.181 282 A CA 1.277 53.385 52.037 0.119 0.000 0.620 282 A CB -0.820 18.253 19.000 0.122 0.000 0.819 282 A HN 0.409 nan 8.150 nan 0.000 0.442 283 Y N 1.113 121.434 120.300 0.035 0.000 2.207 283 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 283 Y C 2.165 178.136 175.900 0.118 0.000 1.156 283 Y CA 2.145 60.287 58.100 0.070 0.000 1.182 283 Y CB -0.299 38.172 38.460 0.018 0.000 0.979 283 Y HN 0.519 nan 8.280 nan 0.000 0.521 284 E N -0.597 119.615 120.200 0.021 0.000 2.152 284 E HA -0.172 4.178 4.350 0.000 0.000 0.192 284 E C 2.160 178.716 176.600 -0.073 0.000 0.983 284 E CA 0.687 57.046 56.400 -0.070 0.000 0.818 284 E CB -0.254 29.439 29.700 -0.010 0.000 0.758 284 E HN 0.342 nan 8.360 nan 0.000 0.467 285 L N 0.567 121.785 121.223 -0.007 0.000 2.131 285 L HA -0.187 4.153 4.340 0.000 0.000 0.210 285 L C 2.105 178.964 176.870 -0.018 0.000 1.092 285 L CA 1.766 56.605 54.840 -0.001 0.000 0.759 285 L CB -0.512 41.576 42.059 0.048 0.000 0.903 285 L HN 0.224 nan 8.230 nan 0.000 0.435 286 Y N 0.245 120.451 120.300 -0.156 0.000 2.286 286 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 286 Y C 2.349 178.063 175.900 -0.310 0.000 1.124 286 Y CA 1.325 59.303 58.100 -0.203 0.000 1.178 286 Y CB -0.147 38.203 38.460 -0.183 0.000 1.010 286 Y HN 0.108 nan 8.280 nan 0.000 0.536 287 L N -0.032 120.914 121.223 -0.461 0.000 2.291 287 L HA -0.106 4.234 4.340 0.000 0.000 0.214 287 L C 2.459 179.109 176.870 -0.366 0.000 1.120 287 L CA 1.196 55.732 54.840 -0.506 0.000 0.799 287 L CB -0.642 41.182 42.059 -0.393 0.000 0.925 287 L HN 0.330 nan 8.230 nan 0.000 0.446 288 S N -1.639 113.902 115.700 -0.265 0.000 2.489 288 S HA 0.008 4.478 4.470 0.000 0.000 0.228 288 S C 0.746 175.220 174.600 -0.210 0.000 0.995 288 S CA 0.080 58.164 58.200 -0.193 0.000 0.934 288 S CB 0.075 63.203 63.200 -0.121 0.000 0.771 288 S HN 0.358 nan 8.310 nan 0.000 0.522 289 E N 0.000 120.032 120.200 -0.280 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.234 56.400 -0.277 0.000 0.976 289 E CB 0.000 29.588 29.700 -0.186 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440