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 1t5e_1_M DATA FIRST_RESID 29 DATA SEQUENCE TELPGRTNAF RIAEVRPQVN GIILKRLFKE GSDVKAGQQL YQIDPATYEA DATA SEQUENCE DYQSAQANLA STQEQAQRYK LLVADQAVSK QQYADANAAY LQSKAAVEQA DATA SEQUENCE RINLRYTKVL SPISGRIGRS AVTEGALVTN GQANAMATVQ QLDPIYVDVT DATA SEQUENCE QPSTALLRLR RELASGQLER AGDNAAKVSL KLEDGSQYPL EGRLEFSEVS DATA SEQUENCE VDEGTGSVTI RAVFPNPNNE LLPGMFVHAQ L 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.723 174.700 0.038 0.000 1.109 29 T CA 0.000 62.120 62.100 0.033 0.000 1.349 29 T CB 0.000 68.897 68.868 0.049 0.000 0.612 30 E N 2.005 122.217 120.200 0.019 0.000 2.185 30 E HA 0.491 4.841 4.350 0.000 0.000 0.261 30 E C -0.884 175.766 176.600 0.082 0.000 0.879 30 E CA -0.604 55.807 56.400 0.018 0.000 0.756 30 E CB 1.395 31.018 29.700 -0.127 0.000 1.152 30 E HN 0.394 nan 8.360 nan 0.000 0.416 31 L N 5.702 127.020 121.223 0.158 0.000 2.265 31 L HA 0.446 4.786 4.340 0.000 0.000 0.289 31 L C -2.100 174.931 176.870 0.269 0.000 1.033 31 L CA -2.118 52.829 54.840 0.178 0.000 0.814 31 L CB 0.765 42.900 42.059 0.126 0.000 1.203 31 L HN 0.263 nan 8.230 nan 0.000 0.423 32 P HA 0.336 nan 4.420 nan 0.000 0.275 32 P C -0.299 176.999 177.300 -0.004 0.000 1.228 32 P CA 0.035 63.205 63.100 0.115 0.000 0.786 32 P CB 1.925 33.727 31.700 0.170 0.000 0.927 33 G N 1.632 110.367 108.800 -0.110 0.000 2.559 33 G HA2 0.492 4.452 3.960 0.000 0.000 0.291 33 G HA3 0.492 4.452 3.960 0.000 0.000 0.291 33 G C -1.485 173.305 174.900 -0.184 0.000 1.424 33 G CA -0.680 44.359 45.100 -0.102 0.000 0.786 33 G HN 0.328 nan 8.290 nan 0.000 0.485 34 R N 0.282 120.664 120.500 -0.196 0.000 2.637 34 R HA 0.632 4.972 4.340 0.000 0.000 0.291 34 R C 0.019 176.218 176.300 -0.168 0.000 0.963 34 R CA -0.584 55.346 56.100 -0.283 0.000 0.901 34 R CB 1.434 31.524 30.300 -0.351 0.000 1.160 34 R HN 0.832 nan 8.270 nan 0.000 0.457 35 T N 0.126 114.579 114.554 -0.168 0.000 2.897 35 T HA 0.462 4.812 4.350 0.000 0.000 0.294 35 T C 0.168 174.837 174.700 -0.051 0.000 1.004 35 T CA -0.704 61.341 62.100 -0.091 0.000 1.106 35 T CB 0.885 69.683 68.868 -0.117 0.000 0.949 35 T HN 0.323 nan 8.240 nan 0.000 0.520 36 N N 0.039 118.758 118.700 0.032 0.000 2.329 36 N HA 0.529 5.269 4.740 0.000 0.000 0.282 36 N C -0.696 174.877 175.510 0.105 0.000 1.198 36 N CA -0.690 52.395 53.050 0.059 0.000 0.790 36 N CB 2.187 40.721 38.487 0.077 0.000 1.579 36 N HN 0.967 nan 8.380 nan 0.000 0.475 37 A N 0.618 123.481 122.820 0.073 0.000 2.531 37 A HA 0.054 4.374 4.320 0.000 0.000 0.236 37 A C 0.829 178.473 177.584 0.101 0.000 1.062 37 A CA 0.085 52.162 52.037 0.067 0.000 0.760 37 A CB -0.260 18.765 19.000 0.042 0.000 0.995 37 A HN 0.709 nan 8.150 nan 0.000 0.501 38 F N 1.116 120.953 119.950 -0.189 0.000 2.325 38 F HA 0.126 4.653 4.527 0.000 0.000 0.299 38 F C 1.167 176.875 175.800 -0.153 0.000 1.090 38 F CA 1.648 59.377 58.000 -0.451 0.000 1.392 38 F CB 0.051 38.770 39.000 -0.469 0.000 1.053 38 F HN 0.661 nan 8.300 nan 0.000 0.521 39 R N -0.121 120.387 120.500 0.014 0.000 2.664 39 R HA 0.415 4.755 4.340 0.000 0.000 0.260 39 R C -2.097 174.212 176.300 0.014 0.000 1.062 39 R CA -0.526 55.563 56.100 -0.018 0.000 0.902 39 R CB 1.039 31.338 30.300 -0.003 0.000 1.258 39 R HN 0.003 nan 8.270 nan 0.000 0.465 40 I N 2.990 123.561 120.570 0.003 0.000 2.468 40 I HA 0.510 4.680 4.170 0.000 0.000 0.285 40 I C -0.471 175.645 176.117 -0.001 0.000 1.039 40 I CA -0.702 60.600 61.300 0.003 0.000 1.074 40 I CB 1.964 39.966 38.000 0.004 0.000 1.228 40 I HN 0.700 nan 8.210 nan 0.000 0.436 41 A N 5.818 128.637 122.820 -0.003 0.000 2.340 41 A HA 0.755 5.075 4.320 0.000 0.000 0.331 41 A C -0.674 176.908 177.584 -0.004 0.000 1.140 41 A CA -0.530 51.505 52.037 -0.004 0.000 0.801 41 A CB 1.285 20.282 19.000 -0.004 0.000 1.234 41 A HN 0.714 nan 8.150 nan 0.000 0.469 42 E N 0.328 120.529 120.200 0.001 0.000 2.195 42 E HA 0.519 4.869 4.350 0.000 0.000 0.271 42 E C -1.230 175.377 176.600 0.013 0.000 0.923 42 E CA -0.802 55.601 56.400 0.006 0.000 0.790 42 E CB 2.203 31.905 29.700 0.003 0.000 1.155 42 E HN 0.406 nan 8.360 nan 0.000 0.402 43 V N 3.099 123.030 119.914 0.028 0.000 2.370 43 V HA 0.490 4.610 4.120 0.000 0.000 0.279 43 V C -0.056 176.050 176.094 0.020 0.000 1.029 43 V CA -0.572 61.758 62.300 0.050 0.000 0.870 43 V CB 0.784 32.680 31.823 0.120 0.000 0.984 43 V HN 0.600 nan 8.190 nan 0.000 0.451 44 R N 4.764 125.263 120.500 -0.001 0.000 2.698 44 R HA 0.569 4.909 4.340 0.000 0.000 0.275 44 R C -2.869 173.392 176.300 -0.066 0.000 1.001 44 R CA -1.615 54.459 56.100 -0.043 0.000 0.896 44 R CB 2.907 33.181 30.300 -0.043 0.000 1.218 44 R HN 0.509 nan 8.270 nan 0.000 0.462 45 P HA 0.129 nan 4.420 nan 0.000 0.278 45 P C -0.976 176.222 177.300 -0.171 0.000 1.238 45 P CA -0.310 62.720 63.100 -0.116 0.000 0.794 45 P CB 1.113 32.748 31.700 -0.109 0.000 0.955 46 Q N 0.152 119.783 119.800 -0.282 0.000 2.089 46 Q HA 0.433 4.773 4.340 0.000 0.000 0.248 46 Q C -0.417 175.326 176.000 -0.430 0.000 0.828 46 Q CA -0.199 55.334 55.803 -0.451 0.000 1.102 46 Q CB 1.409 29.617 28.738 -0.883 0.000 1.221 46 Q HN 0.211 nan 8.270 nan 0.000 0.455 47 V N -0.091 119.680 119.914 -0.238 0.000 3.204 47 V HA 0.310 4.430 4.120 0.000 0.000 0.298 47 V C -1.636 174.457 176.094 -0.003 0.000 1.328 47 V CA -0.755 61.453 62.300 -0.154 0.000 1.035 47 V CB 2.697 34.339 31.823 -0.302 0.000 1.095 47 V HN 0.299 nan 8.190 nan 0.000 0.442 48 N N 1.730 120.519 118.700 0.148 0.000 2.524 48 N HA 0.788 5.528 4.740 0.000 0.000 0.283 48 N C -0.090 175.551 175.510 0.218 0.000 1.142 48 N CA 0.308 53.443 53.050 0.143 0.000 0.984 48 N CB 1.694 40.246 38.487 0.108 0.000 1.155 48 N HN 1.132 nan 8.380 nan 0.000 0.467 49 G N 0.492 109.357 108.800 0.108 0.000 2.327 49 G HA2 0.166 4.126 3.960 0.000 0.000 0.291 49 G HA3 0.166 4.126 3.960 0.000 0.000 0.291 49 G C -1.966 172.964 174.900 0.050 0.000 1.290 49 G CA -0.714 44.447 45.100 0.102 0.000 0.857 49 G HN 0.299 nan 8.290 nan 0.000 0.520 50 I N 1.230 121.830 120.570 0.049 0.000 2.377 50 I HA 0.366 4.536 4.170 0.000 0.000 0.293 50 I C 0.253 176.396 176.117 0.044 0.000 0.987 50 I CA -1.032 60.286 61.300 0.031 0.000 1.185 50 I CB 1.475 39.486 38.000 0.019 0.000 1.341 50 I HN 0.298 nan 8.210 nan 0.000 0.455 51 I N 6.917 127.506 120.570 0.032 0.000 2.578 51 I HA -0.077 4.093 4.170 0.000 0.000 0.286 51 I C 1.136 177.293 176.117 0.066 0.000 1.126 51 I CA 0.155 61.489 61.300 0.055 0.000 1.380 51 I CB 0.326 38.356 38.000 0.050 0.000 1.408 51 I HN 0.507 nan 8.210 nan 0.000 0.532 52 L N 7.638 128.909 121.223 0.078 0.000 2.049 52 L HA 0.076 4.416 4.340 0.000 0.000 0.203 52 L C 0.867 177.772 176.870 0.057 0.000 1.074 52 L CA 1.746 56.622 54.840 0.060 0.000 0.749 52 L CB -0.081 42.015 42.059 0.060 0.000 0.907 52 L HN 0.516 nan 8.230 nan 0.000 0.439 53 K N -0.924 119.523 120.400 0.078 0.000 2.469 53 K HA 0.384 4.704 4.320 0.000 0.000 0.254 53 K C -0.868 175.771 176.600 0.064 0.000 0.939 53 K CA -0.787 55.529 56.287 0.047 0.000 0.812 53 K CB 2.385 34.897 32.500 0.021 0.000 1.301 53 K HN -0.228 nan 8.250 nan 0.000 0.433 54 R N 4.108 124.577 120.500 -0.052 0.000 2.312 54 R HA 0.222 4.562 4.340 0.000 0.000 0.310 54 R C -0.337 175.751 176.300 -0.354 0.000 1.064 54 R CA -0.300 55.633 56.100 -0.279 0.000 0.983 54 R CB 0.132 30.222 30.300 -0.351 0.000 1.139 54 R HN 0.684 nan 8.270 nan 0.000 0.536 55 L N 5.632 126.721 121.223 -0.222 0.000 2.855 55 L HA 0.159 4.499 4.340 0.000 0.000 0.257 55 L C -0.158 176.704 176.870 -0.013 0.000 1.206 55 L CA 0.088 54.870 54.840 -0.097 0.000 1.042 55 L CB -1.218 40.833 42.059 -0.013 0.000 1.321 55 L HN 0.345 nan 8.230 nan 0.000 0.417 56 F N -2.056 117.788 119.950 -0.177 0.000 2.631 56 F HA 0.549 5.076 4.527 0.000 0.000 0.308 56 F C -0.496 175.245 175.800 -0.099 0.000 1.097 56 F CA -1.867 56.052 58.000 -0.134 0.000 0.952 56 F CB 1.219 40.122 39.000 -0.162 0.000 1.307 56 F HN -0.246 nan 8.300 nan 0.000 0.450 57 K N 2.486 123.017 120.400 0.219 0.000 2.276 57 K HA 0.193 4.513 4.320 0.000 0.000 0.285 57 K C -0.412 176.343 176.600 0.258 0.000 1.062 57 K CA -0.264 56.092 56.287 0.116 0.000 0.918 57 K CB 0.594 33.136 32.500 0.070 0.000 1.055 57 K HN 0.808 nan 8.250 nan 0.000 0.477 58 E N 2.395 122.690 120.200 0.158 0.000 2.465 58 E HA -0.034 4.316 4.350 0.000 0.000 0.260 58 E C 0.701 177.386 176.600 0.142 0.000 0.980 58 E CA 0.920 57.455 56.400 0.225 0.000 0.927 58 E CB 0.348 30.116 29.700 0.113 0.000 0.934 58 E HN 0.991 nan 8.360 nan 0.000 0.459 59 G N 2.541 111.417 108.800 0.126 0.000 2.159 59 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 59 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 59 G C 0.437 175.365 174.900 0.047 0.000 0.977 59 G CA 0.527 45.666 45.100 0.065 0.000 0.652 59 G HN 0.663 nan 8.290 nan 0.000 0.531 60 S N -0.902 114.834 115.700 0.060 0.000 2.623 60 S HA 0.675 5.145 4.470 0.000 0.000 0.278 60 S C -0.437 174.159 174.600 -0.006 0.000 1.148 60 S CA -0.384 57.836 58.200 0.033 0.000 1.028 60 S CB 1.851 65.085 63.200 0.056 0.000 1.145 60 S HN 0.096 nan 8.310 nan 0.000 0.523 61 D N 0.524 120.917 120.400 -0.012 0.000 2.344 61 D HA 0.521 5.161 4.640 0.000 0.000 0.239 61 D C -1.213 175.063 176.300 -0.041 0.000 1.064 61 D CA -0.201 53.781 54.000 -0.030 0.000 0.829 61 D CB 1.883 42.670 40.800 -0.021 0.000 1.129 61 D HN 0.338 nan 8.370 nan 0.000 0.506 62 V N 2.593 122.466 119.914 -0.068 0.000 2.815 62 V HA 0.449 4.569 4.120 0.000 0.000 0.314 62 V C -0.793 175.266 176.094 -0.059 0.000 1.064 62 V CA -0.631 61.624 62.300 -0.075 0.000 0.952 62 V CB 2.156 33.892 31.823 -0.144 0.000 1.020 62 V HN 0.327 nan 8.190 nan 0.000 0.439 63 K N 3.990 124.363 120.400 -0.045 0.000 2.138 63 K HA 0.732 5.052 4.320 0.000 0.000 0.263 63 K C -0.151 176.430 176.600 -0.032 0.000 0.965 63 K CA -0.277 55.990 56.287 -0.033 0.000 0.868 63 K CB 1.749 34.235 32.500 -0.024 0.000 1.083 63 K HN 0.917 nan 8.250 nan 0.000 0.443 64 A N 1.236 124.041 122.820 -0.024 0.000 2.540 64 A HA 0.358 4.678 4.320 0.000 0.000 0.239 64 A C 1.224 178.799 177.584 -0.015 0.000 1.061 64 A CA 1.082 53.109 52.037 -0.018 0.000 0.758 64 A CB -0.690 18.305 19.000 -0.009 0.000 0.991 64 A HN 0.974 nan 8.150 nan 0.000 0.502 65 G N 0.549 109.342 108.800 -0.012 0.000 2.195 65 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 65 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 65 G C 0.393 175.287 174.900 -0.009 0.000 0.984 65 G CA 0.484 45.577 45.100 -0.011 0.000 0.633 65 G HN 1.127 nan 8.290 nan 0.000 0.525 66 Q N 0.677 120.470 119.800 -0.012 0.000 2.314 66 Q HA 0.425 4.765 4.340 0.000 0.000 0.258 66 Q C 0.522 176.525 176.000 0.005 0.000 0.954 66 Q CA -0.290 55.508 55.803 -0.008 0.000 0.890 66 Q CB 0.447 29.173 28.738 -0.020 0.000 1.210 66 Q HN 0.505 nan 8.270 nan 0.000 0.410 67 Q N 3.910 123.721 119.800 0.018 0.000 2.271 67 Q HA 0.031 4.371 4.340 0.000 0.000 0.273 67 Q C -0.073 175.961 176.000 0.057 0.000 1.051 67 Q CA 0.105 55.934 55.803 0.044 0.000 0.901 67 Q CB 0.573 29.335 28.738 0.041 0.000 1.174 67 Q HN 0.829 nan 8.270 nan 0.000 0.385 68 L N 3.746 125.024 121.223 0.092 0.000 2.408 68 L HA 0.204 4.544 4.340 0.000 0.000 0.215 68 L C -0.256 176.562 176.870 -0.085 0.000 1.081 68 L CA 0.234 55.120 54.840 0.076 0.000 0.840 68 L CB 0.277 42.367 42.059 0.051 0.000 1.002 68 L HN 0.676 nan 8.230 nan 0.000 0.468 69 Y N -1.176 119.221 120.300 0.162 0.000 2.615 69 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 69 Y C -0.516 175.428 175.900 0.074 0.000 1.089 69 Y CA -1.070 57.097 58.100 0.112 0.000 1.049 69 Y CB 1.653 40.180 38.460 0.112 0.000 1.296 69 Y HN -0.217 nan 8.280 nan 0.000 0.470 70 Q N 1.905 121.852 119.800 0.245 0.000 2.290 70 Q HA 0.556 4.896 4.340 0.000 0.000 0.269 70 Q C -1.916 174.168 176.000 0.139 0.000 1.016 70 Q CA -0.185 55.707 55.803 0.149 0.000 0.754 70 Q CB 1.241 30.038 28.738 0.099 0.000 1.247 70 Q HN 0.664 nan 8.270 nan 0.000 0.451 71 I N 2.745 123.391 120.570 0.126 0.000 2.385 71 I HA 0.192 4.362 4.170 0.000 0.000 0.294 71 I C 0.177 176.378 176.117 0.141 0.000 0.988 71 I CA -0.796 60.579 61.300 0.124 0.000 1.265 71 I CB 1.223 39.300 38.000 0.128 0.000 1.388 71 I HN 0.677 nan 8.210 nan 0.000 0.480 72 D N 8.952 129.423 120.400 0.118 0.000 2.581 72 D HA -0.043 4.597 4.640 0.000 0.000 0.238 72 D C -1.566 174.823 176.300 0.149 0.000 1.145 72 D CA -0.667 53.392 54.000 0.099 0.000 0.866 72 D CB 1.112 41.944 40.800 0.054 0.000 1.151 72 D HN 0.312 nan 8.370 nan 0.000 0.500 73 P HA 0.103 nan 4.420 nan 0.000 0.264 73 P C 1.050 178.414 177.300 0.107 0.000 1.259 73 P CA 0.032 63.246 63.100 0.190 0.000 0.841 73 P CB 0.387 32.176 31.700 0.148 0.000 1.232 74 A N 1.284 124.133 122.820 0.049 0.000 1.923 74 A HA -0.263 4.057 4.320 0.000 0.000 0.222 74 A C 2.204 179.790 177.584 0.004 0.000 1.258 74 A CA 3.182 55.232 52.037 0.022 0.000 0.670 74 A CB -1.936 17.064 19.000 0.000 0.000 0.834 74 A HN 0.291 nan 8.150 nan 0.000 0.470 75 T N -1.973 112.541 114.554 -0.067 0.000 2.770 75 T HA -0.048 4.302 4.350 0.000 0.000 0.258 75 T C 1.773 176.434 174.700 -0.066 0.000 1.039 75 T CA 1.350 63.378 62.100 -0.119 0.000 1.143 75 T CB -0.550 68.167 68.868 -0.251 0.000 0.866 75 T HN 0.543 nan 8.240 nan 0.000 0.428 76 Y N 1.632 121.960 120.300 0.046 0.000 2.139 76 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 76 Y C 2.835 178.789 175.900 0.090 0.000 1.179 76 Y CA 1.357 59.492 58.100 0.059 0.000 1.161 76 Y CB -0.221 38.264 38.460 0.041 0.000 0.970 76 Y HN 0.211 nan 8.280 nan 0.000 0.511 77 E N 0.558 120.895 120.200 0.228 0.000 2.110 77 E HA -0.188 4.162 4.350 0.000 0.000 0.193 77 E C 2.101 178.809 176.600 0.180 0.000 0.988 77 E CA 1.326 57.843 56.400 0.195 0.000 0.804 77 E CB -0.325 29.455 29.700 0.133 0.000 0.745 77 E HN 0.353 nan 8.360 nan 0.000 0.458 78 A N 0.685 123.572 122.820 0.111 0.000 1.897 78 A HA -0.131 4.189 4.320 0.000 0.000 0.215 78 A C 1.896 179.526 177.584 0.077 0.000 1.181 78 A CA 1.584 53.663 52.037 0.070 0.000 0.620 78 A CB -0.566 18.451 19.000 0.027 0.000 0.821 78 A HN 0.267 nan 8.150 nan 0.000 0.443 79 D N -1.314 119.145 120.400 0.098 0.000 2.117 79 D HA -0.174 4.466 4.640 0.000 0.000 0.197 79 D C 1.679 178.061 176.300 0.138 0.000 0.987 79 D CA 1.592 55.653 54.000 0.101 0.000 0.829 79 D CB -0.509 40.365 40.800 0.123 0.000 0.961 79 D HN 0.560 nan 8.370 nan 0.000 0.460 80 Y N 1.758 122.097 120.300 0.066 0.000 2.165 80 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 80 Y C 2.192 178.111 175.900 0.032 0.000 1.155 80 Y CA 1.691 59.822 58.100 0.052 0.000 1.164 80 Y CB -0.196 38.299 38.460 0.059 0.000 0.978 80 Y HN 0.008 nan 8.280 nan 0.000 0.513 81 Q N -1.437 118.321 119.800 -0.070 0.000 2.269 81 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 81 Q C 2.535 178.464 176.000 -0.119 0.000 0.946 81 Q CA 1.059 56.761 55.803 -0.169 0.000 0.877 81 Q CB -0.134 28.579 28.738 -0.041 0.000 0.963 81 Q HN 0.435 nan 8.270 nan 0.000 0.472 82 S N 0.860 116.529 115.700 -0.052 0.000 2.368 82 S HA -0.184 4.286 4.470 0.000 0.000 0.225 82 S C 1.997 176.561 174.600 -0.059 0.000 1.030 82 S CA 1.182 59.359 58.200 -0.038 0.000 0.999 82 S CB -0.127 63.068 63.200 -0.008 0.000 0.844 82 S HN 0.431 nan 8.310 nan 0.000 0.459 83 A N 1.061 123.839 122.820 -0.069 0.000 1.835 83 A HA -0.140 4.180 4.320 0.000 0.000 0.215 83 A C 2.145 179.655 177.584 -0.123 0.000 1.199 83 A CA 1.763 53.755 52.037 -0.075 0.000 0.615 83 A CB -1.193 17.780 19.000 -0.045 0.000 0.838 83 A HN 0.697 nan 8.150 nan 0.000 0.444 84 Q N -0.678 118.983 119.800 -0.231 0.000 2.217 84 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 84 Q C 2.335 178.260 176.000 -0.126 0.000 0.988 84 Q CA 1.503 57.172 55.803 -0.224 0.000 0.878 84 Q CB -0.467 28.050 28.738 -0.368 0.000 0.909 84 Q HN 0.719 nan 8.270 nan 0.000 0.424 85 A N 1.412 124.167 122.820 -0.107 0.000 1.858 85 A HA -0.248 4.072 4.320 0.000 0.000 0.216 85 A C 1.933 179.489 177.584 -0.047 0.000 1.190 85 A CA 1.550 53.547 52.037 -0.066 0.000 0.617 85 A CB -0.779 18.189 19.000 -0.054 0.000 0.827 85 A HN 0.392 nan 8.150 nan 0.000 0.443 86 N N 0.239 118.910 118.700 -0.048 0.000 2.007 86 N HA -0.203 4.537 4.740 0.000 0.000 0.197 86 N C 1.811 177.308 175.510 -0.023 0.000 1.050 86 N CA 2.097 55.127 53.050 -0.034 0.000 0.856 86 N CB -0.523 37.943 38.487 -0.035 0.000 1.050 86 N HN 0.335 nan 8.380 nan 0.000 0.423 87 L N 1.528 122.733 121.223 -0.030 0.000 2.021 87 L HA -0.153 4.187 4.340 0.000 0.000 0.215 87 L C 2.416 179.309 176.870 0.038 0.000 1.074 87 L CA 2.474 57.313 54.840 -0.001 0.000 0.760 87 L CB -1.378 40.663 42.059 -0.030 0.000 0.889 87 L HN 0.281 nan 8.230 nan 0.000 0.433 88 A N -1.479 121.344 122.820 0.005 0.000 1.948 88 A HA -0.275 4.045 4.320 0.000 0.000 0.220 88 A C 2.509 180.096 177.584 0.005 0.000 1.177 88 A CA 2.278 54.320 52.037 0.008 0.000 0.636 88 A CB -1.159 17.832 19.000 -0.015 0.000 0.815 88 A HN 0.651 nan 8.150 nan 0.000 0.449 89 S N -0.612 115.086 115.700 -0.004 0.000 2.325 89 S HA -0.161 4.309 4.470 0.000 0.000 0.213 89 S C 2.318 176.908 174.600 -0.017 0.000 1.031 89 S CA 2.513 60.703 58.200 -0.016 0.000 0.984 89 S CB -0.992 62.195 63.200 -0.022 0.000 0.939 89 S HN 0.833 nan 8.310 nan 0.000 0.438 90 T N -0.018 114.538 114.554 0.004 0.000 2.778 90 T HA -0.216 4.134 4.350 0.000 0.000 0.269 90 T C 1.966 176.691 174.700 0.042 0.000 1.050 90 T CA 1.823 63.932 62.100 0.014 0.000 1.137 90 T CB -0.790 68.109 68.868 0.051 0.000 0.860 90 T HN 0.589 nan 8.240 nan 0.000 0.468 91 Q N 0.499 120.370 119.800 0.119 0.000 2.084 91 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 91 Q C 2.558 178.476 176.000 -0.136 0.000 0.978 91 Q CA 1.493 57.305 55.803 0.015 0.000 0.844 91 Q CB -0.134 28.685 28.738 0.136 0.000 0.898 91 Q HN 0.599 nan 8.270 nan 0.000 0.426 92 E N 0.531 120.687 120.200 -0.073 0.000 2.031 92 E HA -0.264 4.086 4.350 0.000 0.000 0.193 92 E C 1.919 178.447 176.600 -0.119 0.000 0.994 92 E CA 1.692 58.043 56.400 -0.081 0.000 0.800 92 E CB -0.122 29.547 29.700 -0.052 0.000 0.752 92 E HN 0.340 nan 8.360 nan 0.000 0.447 93 Q N 0.761 120.473 119.800 -0.146 0.000 2.082 93 Q HA -0.214 4.126 4.340 0.000 0.000 0.211 93 Q C 1.977 177.775 176.000 -0.337 0.000 1.002 93 Q CA 2.912 58.561 55.803 -0.256 0.000 0.868 93 Q CB -0.743 27.836 28.738 -0.265 0.000 0.931 93 Q HN 0.299 nan 8.270 nan 0.000 0.414 94 A N 0.113 122.767 122.820 -0.275 0.000 1.841 94 A HA -0.290 4.030 4.320 0.000 0.000 0.216 94 A C 2.044 179.563 177.584 -0.109 0.000 1.199 94 A CA 1.935 53.821 52.037 -0.251 0.000 0.621 94 A CB -0.991 17.809 19.000 -0.333 0.000 0.835 94 A HN 0.633 nan 8.150 nan 0.000 0.445 95 Q N -1.135 118.573 119.800 -0.153 0.000 2.242 95 Q HA -0.267 4.073 4.340 0.000 0.000 0.211 95 Q C 2.300 178.313 176.000 0.022 0.000 0.992 95 Q CA 1.912 57.677 55.803 -0.064 0.000 0.889 95 Q CB -0.222 28.458 28.738 -0.097 0.000 0.913 95 Q HN 0.654 nan 8.270 nan 0.000 0.422 96 R N -0.402 120.108 120.500 0.017 0.000 2.075 96 R HA -0.081 4.259 4.340 0.000 0.000 0.226 96 R C 1.910 178.349 176.300 0.231 0.000 1.114 96 R CA 0.989 57.138 56.100 0.083 0.000 0.972 96 R CB -0.060 30.267 30.300 0.045 0.000 0.869 96 R HN 0.377 nan 8.270 nan 0.000 0.437 97 Y N 0.281 120.630 120.300 0.082 0.000 2.242 97 Y HA -0.259 4.291 4.550 0.000 0.000 0.291 97 Y C 2.256 178.295 175.900 0.232 0.000 1.137 97 Y CA 0.697 58.896 58.100 0.165 0.000 1.181 97 Y CB 0.058 38.648 38.460 0.217 0.000 0.989 97 Y HN 0.041 nan 8.280 nan 0.000 0.527 98 K N 0.922 121.601 120.400 0.465 0.000 2.242 98 K HA -0.255 4.065 4.320 0.000 0.000 0.206 98 K C 1.660 178.266 176.600 0.010 0.000 1.045 98 K CA 1.488 57.935 56.287 0.267 0.000 0.930 98 K CB -0.488 32.151 32.500 0.231 0.000 0.726 98 K HN 0.285 nan 8.250 nan 0.000 0.462 99 L N -0.693 120.563 121.223 0.055 0.000 2.253 99 L HA 0.185 4.525 4.340 0.000 0.000 0.205 99 L C 1.351 178.211 176.870 -0.016 0.000 1.078 99 L CA 1.017 55.859 54.840 0.004 0.000 0.805 99 L CB -0.208 41.864 42.059 0.022 0.000 0.963 99 L HN 0.092 nan 8.230 nan 0.000 0.459 100 L N -0.932 120.297 121.223 0.009 0.000 2.362 100 L HA -0.047 4.293 4.340 0.000 0.000 0.219 100 L C 2.193 179.014 176.870 -0.083 0.000 1.134 100 L CA 0.951 55.771 54.840 -0.034 0.000 0.807 100 L CB -0.873 41.159 42.059 -0.044 0.000 0.927 100 L HN 0.091 nan 8.230 nan 0.000 0.447 101 V N -1.303 118.544 119.914 -0.113 0.000 2.878 101 V HA -0.003 4.117 4.120 0.000 0.000 0.250 101 V C 2.548 178.556 176.094 -0.143 0.000 1.075 101 V CA 1.073 63.277 62.300 -0.161 0.000 1.096 101 V CB -0.944 30.692 31.823 -0.312 0.000 0.724 101 V HN 0.399 nan 8.190 nan 0.000 0.467 102 A N -0.148 122.593 122.820 -0.132 0.000 1.930 102 A HA -0.143 4.177 4.320 0.000 0.000 0.217 102 A C 1.487 179.030 177.584 -0.068 0.000 1.175 102 A CA 1.571 53.548 52.037 -0.099 0.000 0.627 102 A CB -0.319 18.632 19.000 -0.083 0.000 0.815 102 A HN 0.490 nan 8.150 nan 0.000 0.443 103 D N 0.266 120.631 120.400 -0.059 0.000 2.889 103 D HA 0.271 4.911 4.640 0.000 0.000 0.243 103 D C -0.183 176.088 176.300 -0.048 0.000 1.270 103 D CA -0.038 53.935 54.000 -0.045 0.000 0.838 103 D CB -0.251 40.530 40.800 -0.033 0.000 1.040 103 D HN 0.493 nan 8.370 nan 0.000 0.480 104 Q N -0.411 119.354 119.800 -0.058 0.000 2.312 104 Q HA -0.293 4.047 4.340 0.000 0.000 0.309 104 Q C 1.080 177.046 176.000 -0.057 0.000 1.183 104 Q CA 0.775 56.544 55.803 -0.057 0.000 0.950 104 Q CB -1.241 27.471 28.738 -0.043 0.000 1.254 104 Q HN 0.371 nan 8.270 nan 0.000 0.502 105 A N -0.716 122.064 122.820 -0.066 0.000 1.997 105 A HA 0.243 4.563 4.320 0.000 0.000 0.212 105 A C 0.779 178.303 177.584 -0.101 0.000 1.178 105 A CA 0.559 52.556 52.037 -0.067 0.000 0.698 105 A CB 0.897 19.864 19.000 -0.055 0.000 0.842 105 A HN 0.181 nan 8.150 nan 0.000 0.458 106 V N 1.638 121.468 119.914 -0.140 0.000 2.459 106 V HA 0.356 4.476 4.120 0.000 0.000 0.295 106 V C 0.368 176.379 176.094 -0.138 0.000 1.029 106 V CA -0.480 61.691 62.300 -0.215 0.000 0.874 106 V CB 1.498 33.062 31.823 -0.432 0.000 0.985 106 V HN 0.503 nan 8.190 nan 0.000 0.438 107 S N 3.790 119.427 115.700 -0.105 0.000 2.546 107 S HA 0.031 4.501 4.470 0.000 0.000 0.290 107 S C 1.096 175.689 174.600 -0.013 0.000 1.290 107 S CA -0.044 58.127 58.200 -0.049 0.000 1.069 107 S CB 0.343 63.525 63.200 -0.030 0.000 0.846 107 S HN 0.823 nan 8.310 nan 0.000 0.495 108 K N 2.494 122.897 120.400 0.004 0.000 2.362 108 K HA -0.234 4.086 4.320 0.000 0.000 0.202 108 K C 1.954 178.615 176.600 0.101 0.000 1.045 108 K CA 1.781 58.098 56.287 0.050 0.000 0.936 108 K CB -0.161 32.351 32.500 0.020 0.000 0.747 108 K HN 0.850 nan 8.250 nan 0.000 0.467 109 Q N -0.095 119.741 119.800 0.061 0.000 2.049 109 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 109 Q C 2.185 178.233 176.000 0.081 0.000 0.971 109 Q CA 1.458 57.298 55.803 0.062 0.000 0.833 109 Q CB -0.063 28.696 28.738 0.035 0.000 0.896 109 Q HN 0.403 nan 8.270 nan 0.000 0.434 110 Q N 0.013 119.853 119.800 0.067 0.000 2.020 110 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 110 Q C 1.922 178.040 176.000 0.196 0.000 0.982 110 Q CA 1.645 57.504 55.803 0.094 0.000 0.838 110 Q CB -0.358 28.371 28.738 -0.014 0.000 0.899 110 Q HN 0.393 nan 8.270 nan 0.000 0.423 111 Y N 1.148 121.488 120.300 0.067 0.000 2.228 111 Y HA -0.326 4.224 4.550 0.000 0.000 0.285 111 Y C 2.075 178.075 175.900 0.166 0.000 1.178 111 Y CA 1.381 59.597 58.100 0.193 0.000 1.202 111 Y CB -0.390 38.113 38.460 0.072 0.000 0.974 111 Y HN 0.114 nan 8.280 nan 0.000 0.527 112 A N 0.368 123.265 122.820 0.128 0.000 1.877 112 A HA -0.206 4.114 4.320 0.000 0.000 0.216 112 A C 2.021 179.585 177.584 -0.033 0.000 1.186 112 A CA 1.982 54.040 52.037 0.036 0.000 0.620 112 A CB -0.891 18.170 19.000 0.103 0.000 0.822 112 A HN 0.588 nan 8.150 nan 0.000 0.443 113 D N 0.250 120.665 120.400 0.026 0.000 2.097 113 D HA -0.100 4.540 4.640 0.000 0.000 0.195 113 D C 2.269 178.561 176.300 -0.014 0.000 0.989 113 D CA 1.574 55.588 54.000 0.023 0.000 0.827 113 D CB -0.555 40.281 40.800 0.061 0.000 0.966 113 D HN 0.434 nan 8.370 nan 0.000 0.456 114 A N 1.515 124.327 122.820 -0.014 0.000 1.865 114 A HA -0.230 4.090 4.320 0.000 0.000 0.217 114 A C 2.041 179.537 177.584 -0.147 0.000 1.191 114 A CA 1.636 53.602 52.037 -0.120 0.000 0.623 114 A CB -0.769 18.108 19.000 -0.205 0.000 0.826 114 A HN 0.180 nan 8.150 nan 0.000 0.444 115 N N 0.209 118.746 118.700 -0.272 0.000 2.381 115 N HA -0.077 4.663 4.740 0.000 0.000 0.182 115 N C 1.776 177.278 175.510 -0.013 0.000 1.025 115 N CA 1.203 54.140 53.050 -0.188 0.000 0.888 115 N CB -0.201 38.036 38.487 -0.416 0.000 0.965 115 N HN 0.416 nan 8.380 nan 0.000 0.438 116 A N 0.941 123.736 122.820 -0.042 0.000 1.855 116 A HA 0.061 4.381 4.320 0.000 0.000 0.215 116 A C 2.436 180.016 177.584 -0.008 0.000 1.191 116 A CA 1.697 53.727 52.037 -0.012 0.000 0.613 116 A CB -1.042 17.952 19.000 -0.011 0.000 0.829 116 A HN 0.357 nan 8.150 nan 0.000 0.442 117 A N -1.118 121.698 122.820 -0.007 0.000 1.865 117 A HA -0.191 4.129 4.320 0.000 0.000 0.217 117 A C 2.163 179.747 177.584 0.001 0.000 1.191 117 A CA 1.944 53.975 52.037 -0.009 0.000 0.623 117 A CB -1.092 17.900 19.000 -0.014 0.000 0.826 117 A HN 0.868 nan 8.150 nan 0.000 0.444 118 Y N 0.616 120.866 120.300 -0.083 0.000 2.102 118 Y HA -0.239 4.311 4.550 0.000 0.000 0.280 118 Y C 1.916 177.787 175.900 -0.048 0.000 1.178 118 Y CA 2.034 60.090 58.100 -0.072 0.000 1.146 118 Y CB -0.442 37.965 38.460 -0.089 0.000 0.968 118 Y HN 0.226 nan 8.280 nan 0.000 0.504 119 L N -0.117 120.955 121.223 -0.252 0.000 2.093 119 L HA -0.242 4.098 4.340 0.000 0.000 0.208 119 L C 2.560 179.291 176.870 -0.233 0.000 1.085 119 L CA 1.575 56.226 54.840 -0.316 0.000 0.755 119 L CB -0.596 41.405 42.059 -0.097 0.000 0.904 119 L HN 0.335 nan 8.230 nan 0.000 0.435 120 Q N -0.602 119.114 119.800 -0.141 0.000 2.050 120 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 120 Q C 2.414 178.347 176.000 -0.111 0.000 0.980 120 Q CA 1.808 57.553 55.803 -0.095 0.000 0.840 120 Q CB -0.163 28.542 28.738 -0.056 0.000 0.898 120 Q HN 0.422 nan 8.270 nan 0.000 0.424 121 S N 1.328 116.950 115.700 -0.131 0.000 2.365 121 S HA -0.237 4.233 4.470 0.000 0.000 0.221 121 S C 1.822 176.334 174.600 -0.145 0.000 1.037 121 S CA 1.540 59.670 58.200 -0.116 0.000 1.060 121 S CB -0.361 62.779 63.200 -0.100 0.000 0.974 121 S HN 0.295 nan 8.310 nan 0.000 0.427 122 K N 1.187 121.427 120.400 -0.267 0.000 2.173 122 K HA -0.204 4.116 4.320 0.000 0.000 0.207 122 K C 2.083 178.603 176.600 -0.134 0.000 1.046 122 K CA 1.346 57.483 56.287 -0.249 0.000 0.929 122 K CB -0.326 31.899 32.500 -0.458 0.000 0.720 122 K HN 0.353 nan 8.250 nan 0.000 0.453 123 A N 0.619 123.365 122.820 -0.123 0.000 1.872 123 A HA -0.007 4.313 4.320 0.000 0.000 0.214 123 A C 2.301 179.869 177.584 -0.026 0.000 1.187 123 A CA 1.520 53.519 52.037 -0.063 0.000 0.614 123 A CB -0.759 18.206 19.000 -0.059 0.000 0.826 123 A HN 0.449 nan 8.150 nan 0.000 0.442 124 A N -0.272 122.531 122.820 -0.029 0.000 1.865 124 A HA -0.080 4.240 4.320 0.000 0.000 0.217 124 A C 2.224 179.830 177.584 0.035 0.000 1.191 124 A CA 2.027 54.065 52.037 0.002 0.000 0.623 124 A CB -1.185 17.810 19.000 -0.009 0.000 0.826 124 A HN 0.447 nan 8.150 nan 0.000 0.444 125 V N 0.171 120.096 119.914 0.019 0.000 2.324 125 V HA -0.283 3.837 4.120 0.000 0.000 0.250 125 V C 2.649 178.830 176.094 0.146 0.000 1.060 125 V CA 2.555 64.896 62.300 0.069 0.000 1.042 125 V CB -0.828 31.000 31.823 0.007 0.000 0.650 125 V HN 0.712 nan 8.190 nan 0.000 0.450 126 E N 0.269 120.513 120.200 0.075 0.000 2.077 126 E HA -0.255 4.095 4.350 0.000 0.000 0.193 126 E C 2.157 178.797 176.600 0.067 0.000 0.989 126 E CA 1.677 58.117 56.400 0.067 0.000 0.800 126 E CB -0.373 29.342 29.700 0.026 0.000 0.746 126 E HN 0.584 nan 8.360 nan 0.000 0.452 127 Q N -0.104 119.734 119.800 0.063 0.000 2.119 127 Q HA 0.021 4.361 4.340 0.000 0.000 0.201 127 Q C 1.927 177.980 176.000 0.087 0.000 0.972 127 Q CA 1.931 57.772 55.803 0.063 0.000 0.847 127 Q CB -0.624 28.145 28.738 0.052 0.000 0.903 127 Q HN 0.308 nan 8.270 nan 0.000 0.433 128 A N 0.654 123.559 122.820 0.141 0.000 1.858 128 A HA -0.222 4.098 4.320 0.000 0.000 0.216 128 A C 2.163 179.814 177.584 0.112 0.000 1.190 128 A CA 1.736 53.900 52.037 0.212 0.000 0.617 128 A CB -0.739 18.473 19.000 0.353 0.000 0.827 128 A HN 0.439 nan 8.150 nan 0.000 0.443 129 R N -0.378 120.171 120.500 0.081 0.000 2.083 129 R HA -0.149 4.191 4.340 0.000 0.000 0.237 129 R C 1.904 178.083 176.300 -0.203 0.000 1.137 129 R CA 1.883 57.816 56.100 -0.279 0.000 0.951 129 R CB -0.376 29.880 30.300 -0.072 0.000 0.851 129 R HN 0.446 nan 8.270 nan 0.000 0.434 130 I N 1.899 122.426 120.570 -0.071 0.000 2.127 130 I HA -0.299 3.871 4.170 0.000 0.000 0.241 130 I C 1.874 177.995 176.117 0.008 0.000 1.075 130 I CA 1.465 62.739 61.300 -0.043 0.000 1.334 130 I CB -1.536 36.512 38.000 0.080 0.000 1.040 130 I HN 0.302 nan 8.210 nan 0.000 0.405 131 N N 1.000 119.708 118.700 0.012 0.000 2.104 131 N HA -0.175 4.565 4.740 0.000 0.000 0.190 131 N C 2.078 177.411 175.510 -0.295 0.000 1.024 131 N CA 0.988 53.966 53.050 -0.120 0.000 0.853 131 N CB -0.493 37.870 38.487 -0.208 0.000 1.008 131 N HN 0.342 nan 8.380 nan 0.000 0.424 132 L N 1.191 122.283 121.223 -0.219 0.000 2.042 132 L HA -0.148 4.192 4.340 0.000 0.000 0.210 132 L C 2.700 179.460 176.870 -0.183 0.000 1.076 132 L CA 1.161 55.892 54.840 -0.181 0.000 0.749 132 L CB -0.120 41.806 42.059 -0.221 0.000 0.893 132 L HN 0.147 nan 8.230 nan 0.000 0.432 133 R N -1.032 119.330 120.500 -0.230 0.000 2.091 133 R HA -0.231 4.109 4.340 0.000 0.000 0.238 133 R C 2.143 178.300 176.300 -0.238 0.000 1.136 133 R CA 1.924 57.867 56.100 -0.261 0.000 0.959 133 R CB -0.439 29.644 30.300 -0.362 0.000 0.856 133 R HN 0.395 nan 8.270 nan 0.000 0.437 134 Y N -0.333 119.870 120.300 -0.162 0.000 2.574 134 Y HA -0.119 4.431 4.550 0.000 0.000 0.294 134 Y C 2.295 178.120 175.900 -0.126 0.000 1.142 134 Y CA 0.992 59.009 58.100 -0.138 0.000 1.314 134 Y CB 0.003 38.363 38.460 -0.167 0.000 0.991 134 Y HN 0.088 nan 8.280 nan 0.000 0.555 135 T N 0.147 114.689 114.554 -0.021 0.000 2.918 135 T HA -0.159 4.191 4.350 0.000 0.000 0.271 135 T C 0.495 175.229 174.700 0.057 0.000 1.104 135 T CA 1.191 63.296 62.100 0.008 0.000 1.114 135 T CB -0.289 68.588 68.868 0.016 0.000 0.855 135 T HN 0.180 nan 8.240 nan 0.000 0.518 136 K N 1.341 121.768 120.400 0.044 0.000 2.473 136 K HA 0.414 4.734 4.320 0.000 0.000 0.246 136 K C -1.098 175.558 176.600 0.094 0.000 1.011 136 K CA -0.365 55.959 56.287 0.062 0.000 0.984 136 K CB 1.971 34.480 32.500 0.016 0.000 1.250 136 K HN -0.090 nan 8.250 nan 0.000 0.454 137 V N 5.580 125.588 119.914 0.156 0.000 2.415 137 V HA 0.103 4.223 4.120 0.000 0.000 0.267 137 V C 0.189 176.386 176.094 0.172 0.000 1.042 137 V CA -0.081 62.331 62.300 0.187 0.000 1.000 137 V CB -0.039 31.923 31.823 0.231 0.000 1.015 137 V HN 0.592 nan 8.190 nan 0.000 0.478 138 L N 3.943 125.236 121.223 0.118 0.000 2.387 138 L HA 0.480 4.820 4.340 0.000 0.000 0.266 138 L C 0.650 177.558 176.870 0.063 0.000 1.059 138 L CA -0.244 54.638 54.840 0.071 0.000 0.801 138 L CB 1.585 43.661 42.059 0.029 0.000 1.223 138 L HN 0.548 nan 8.230 nan 0.000 0.456 139 S N 1.771 117.485 115.700 0.022 0.000 2.499 139 S HA 0.250 4.720 4.470 0.000 0.000 0.275 139 S C -1.292 173.308 174.600 -0.000 0.000 1.257 139 S CA -1.451 56.746 58.200 -0.005 0.000 1.050 139 S CB 0.946 64.114 63.200 -0.054 0.000 0.937 139 S HN 0.431 nan 8.310 nan 0.000 0.490 140 P HA 0.032 nan 4.420 nan 0.000 0.217 140 P C 0.149 177.450 177.300 0.001 0.000 1.151 140 P CA 0.687 63.792 63.100 0.009 0.000 0.828 140 P CB 0.198 31.906 31.700 0.013 0.000 0.788 141 I N -1.306 119.260 120.570 -0.007 0.000 3.133 141 I HA 0.273 4.443 4.170 0.000 0.000 0.311 141 I C 0.157 176.264 176.117 -0.017 0.000 1.072 141 I CA -1.170 60.127 61.300 -0.005 0.000 1.015 141 I CB 1.858 39.858 38.000 0.001 0.000 1.233 141 I HN -0.304 nan 8.210 nan 0.000 0.473 142 S N 0.693 116.387 115.700 -0.010 0.000 2.451 142 S HA 0.875 5.345 4.470 0.000 0.000 0.301 142 S C 0.001 174.587 174.600 -0.023 0.000 1.116 142 S CA -0.054 58.133 58.200 -0.022 0.000 1.093 142 S CB 1.217 64.407 63.200 -0.017 0.000 1.017 142 S HN 0.964 nan 8.310 nan 0.000 0.482 143 G N 2.210 110.986 108.800 -0.040 0.000 2.441 143 G HA2 0.351 4.311 3.960 0.000 0.000 0.225 143 G HA3 0.351 4.311 3.960 0.000 0.000 0.225 143 G C -1.680 173.188 174.900 -0.053 0.000 1.200 143 G CA -0.857 44.219 45.100 -0.039 0.000 0.947 143 G HN 0.583 nan 8.290 nan 0.000 0.484 144 R N 0.581 121.051 120.500 -0.050 0.000 2.320 144 R HA 0.524 4.864 4.340 0.000 0.000 0.319 144 R C -0.423 175.834 176.300 -0.072 0.000 0.969 144 R CA -0.602 55.466 56.100 -0.053 0.000 0.857 144 R CB 0.237 30.519 30.300 -0.031 0.000 1.160 144 R HN 0.461 nan 8.270 nan 0.000 0.491 145 I N 2.303 122.797 120.570 -0.127 0.000 2.638 145 I HA 0.412 4.582 4.170 0.000 0.000 0.286 145 I C 1.052 177.137 176.117 -0.055 0.000 1.088 145 I CA -0.211 60.980 61.300 -0.180 0.000 1.397 145 I CB 1.041 38.730 38.000 -0.519 0.000 1.414 145 I HN 0.588 nan 8.210 nan 0.000 0.566 146 G N 4.081 112.884 108.800 0.006 0.000 3.310 146 G HA2 0.469 4.429 3.960 0.000 0.000 0.176 146 G HA3 0.469 4.429 3.960 0.000 0.000 0.176 146 G C -0.166 174.832 174.900 0.163 0.000 1.307 146 G CA -1.014 44.128 45.100 0.071 0.000 0.935 146 G HN 0.552 nan 8.290 nan 0.000 0.628 147 R N -0.157 120.424 120.500 0.135 0.000 2.694 147 R HA 0.392 4.732 4.340 0.000 0.000 0.268 147 R C -0.091 176.343 176.300 0.223 0.000 1.061 147 R CA 0.083 56.275 56.100 0.153 0.000 1.133 147 R CB 0.935 31.291 30.300 0.094 0.000 1.020 147 R HN 0.323 nan 8.270 nan 0.000 0.475 148 S N 1.050 116.887 115.700 0.228 0.000 2.410 148 S HA 0.289 4.759 4.470 0.000 0.000 0.304 148 S C 0.903 175.609 174.600 0.177 0.000 1.095 148 S CA -0.536 57.844 58.200 0.300 0.000 1.089 148 S CB 1.194 64.528 63.200 0.224 0.000 0.968 148 S HN 0.691 nan 8.310 nan 0.000 0.480 149 A N 4.733 127.649 122.820 0.159 0.000 2.216 149 A HA 0.238 4.558 4.320 0.000 0.000 0.214 149 A C 0.607 178.229 177.584 0.065 0.000 1.160 149 A CA 0.484 52.575 52.037 0.089 0.000 0.725 149 A CB -0.022 19.018 19.000 0.067 0.000 0.784 149 A HN 0.652 nan 8.150 nan 0.000 0.472 150 V N 1.174 121.140 119.914 0.086 0.000 2.448 150 V HA 0.358 4.478 4.120 0.000 0.000 0.295 150 V C 0.572 176.708 176.094 0.070 0.000 1.025 150 V CA -0.188 62.138 62.300 0.042 0.000 0.859 150 V CB 1.679 33.481 31.823 -0.035 0.000 0.988 150 V HN 0.514 nan 8.190 nan 0.000 0.431 151 T N 2.281 116.858 114.554 0.038 0.000 2.849 151 T HA 0.441 4.791 4.350 0.000 0.000 0.284 151 T C 0.083 174.807 174.700 0.040 0.000 1.004 151 T CA -0.717 61.403 62.100 0.033 0.000 1.021 151 T CB 0.828 69.706 68.868 0.016 0.000 1.013 151 T HN 0.679 nan 8.240 nan 0.000 0.527 152 E N 0.131 120.350 120.200 0.032 0.000 2.409 152 E HA 0.389 4.739 4.350 0.000 0.000 0.257 152 E C 1.343 177.957 176.600 0.024 0.000 1.150 152 E CA -0.089 56.334 56.400 0.039 0.000 0.942 152 E CB -0.068 29.643 29.700 0.019 0.000 0.979 152 E HN 1.087 nan 8.360 nan 0.000 0.447 153 G N 0.318 109.134 108.800 0.026 0.000 2.196 153 G HA2 -0.364 3.596 3.960 0.000 0.000 0.268 153 G HA3 -0.364 3.596 3.960 0.000 0.000 0.268 153 G C 0.459 175.366 174.900 0.011 0.000 0.975 153 G CA 0.421 45.531 45.100 0.017 0.000 0.648 153 G HN 0.823 nan 8.290 nan 0.000 0.538 154 A N -0.678 122.148 122.820 0.009 0.000 2.346 154 A HA 0.715 5.035 4.320 0.000 0.000 0.252 154 A C 0.263 177.844 177.584 -0.005 0.000 1.089 154 A CA 0.190 52.227 52.037 -0.000 0.000 0.797 154 A CB 0.719 19.716 19.000 -0.004 0.000 1.047 154 A HN 1.364 nan 8.150 nan 0.000 0.494 155 L N 1.701 122.919 121.223 -0.009 0.000 2.275 155 L HA 0.606 4.946 4.340 0.000 0.000 0.288 155 L C -0.449 176.410 176.870 -0.018 0.000 1.046 155 L CA 0.037 54.872 54.840 -0.009 0.000 0.805 155 L CB 1.267 43.322 42.059 -0.007 0.000 1.193 155 L HN 0.431 nan 8.230 nan 0.000 0.426 156 V N 4.523 124.426 119.914 -0.018 0.000 2.604 156 V HA 0.663 4.783 4.120 0.000 0.000 0.305 156 V C -0.476 175.606 176.094 -0.020 0.000 1.043 156 V CA -0.206 62.074 62.300 -0.034 0.000 0.888 156 V CB 2.485 34.270 31.823 -0.063 0.000 0.995 156 V HN 0.919 nan 8.190 nan 0.000 0.429 157 T N 5.484 120.020 114.554 -0.030 0.000 2.812 157 T HA 0.320 4.670 4.350 0.000 0.000 0.282 157 T C -0.154 174.522 174.700 -0.041 0.000 0.990 157 T CA -0.398 61.687 62.100 -0.024 0.000 0.960 157 T CB 0.855 69.712 68.868 -0.020 0.000 0.948 157 T HN 0.791 nan 8.240 nan 0.000 0.438 158 N N 1.567 120.241 118.700 -0.045 0.000 2.411 158 N HA 0.217 4.957 4.740 0.000 0.000 0.261 158 N C 1.337 176.810 175.510 -0.061 0.000 1.248 158 N CA 1.080 54.085 53.050 -0.074 0.000 0.885 158 N CB 0.057 38.493 38.487 -0.085 0.000 1.062 158 N HN 1.002 nan 8.380 nan 0.000 0.471 159 G N 2.004 110.763 108.800 -0.068 0.000 2.176 159 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 159 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 159 G C 0.007 174.883 174.900 -0.040 0.000 0.979 159 G CA 0.457 45.526 45.100 -0.052 0.000 0.641 159 G HN 0.851 nan 8.290 nan 0.000 0.530 160 Q N -0.011 119.764 119.800 -0.041 0.000 2.369 160 Q HA 0.595 4.935 4.340 0.000 0.000 0.295 160 Q C 1.675 177.658 176.000 -0.030 0.000 1.075 160 Q CA 0.674 56.457 55.803 -0.033 0.000 0.941 160 Q CB 0.793 29.510 28.738 -0.036 0.000 1.260 160 Q HN 1.003 nan 8.270 nan 0.000 0.417 161 A N 3.999 126.806 122.820 -0.023 0.000 1.849 161 A HA -0.180 4.140 4.320 0.000 0.000 0.217 161 A C 0.654 178.228 177.584 -0.017 0.000 1.202 161 A CA 1.475 53.501 52.037 -0.018 0.000 0.629 161 A CB -0.626 18.366 19.000 -0.013 0.000 0.834 161 A HN 0.900 nan 8.150 nan 0.000 0.447 162 N N 0.126 118.817 118.700 -0.016 0.000 2.525 162 N HA 0.440 5.180 4.740 0.000 0.000 0.271 162 N C -0.246 175.254 175.510 -0.016 0.000 1.194 162 N CA 0.635 53.678 53.050 -0.011 0.000 0.964 162 N CB 0.866 39.349 38.487 -0.007 0.000 1.126 162 N HN 0.435 nan 8.380 nan 0.000 0.452 163 A N 1.491 124.307 122.820 -0.006 0.000 2.310 163 A HA 0.291 4.611 4.320 0.000 0.000 0.299 163 A C 1.305 178.893 177.584 0.006 0.000 1.147 163 A CA -0.492 51.542 52.037 -0.004 0.000 0.818 163 A CB 0.413 19.418 19.000 0.007 0.000 1.096 163 A HN 0.762 nan 8.150 nan 0.000 0.495 164 M N 1.144 120.737 119.600 -0.012 0.000 2.159 164 M HA 0.035 4.515 4.480 0.000 0.000 0.263 164 M C 0.868 177.259 176.300 0.152 0.000 1.063 164 M CA 2.172 57.468 55.300 -0.007 0.000 1.110 164 M CB -0.146 32.327 32.600 -0.211 0.000 1.374 164 M HN 0.878 nan 8.290 nan 0.000 0.411 165 A N -1.353 121.559 122.820 0.153 0.000 2.566 165 A HA 0.641 4.961 4.320 0.000 0.000 0.290 165 A C -1.015 176.609 177.584 0.067 0.000 1.071 165 A CA -0.835 51.300 52.037 0.163 0.000 0.658 165 A CB 1.022 20.184 19.000 0.271 0.000 1.285 165 A HN 0.043 nan 8.150 nan 0.000 0.427 166 T N 1.064 115.637 114.554 0.032 0.000 2.840 166 T HA 0.544 4.894 4.350 0.000 0.000 0.287 166 T C -0.936 173.743 174.700 -0.035 0.000 0.991 166 T CA -0.330 61.771 62.100 0.001 0.000 0.964 166 T CB 1.236 70.110 68.868 0.011 0.000 0.954 166 T HN 0.797 nan 8.240 nan 0.000 0.438 167 V N 4.702 124.588 119.914 -0.046 0.000 2.318 167 V HA 0.317 4.437 4.120 0.000 0.000 0.271 167 V C 0.144 176.219 176.094 -0.032 0.000 1.030 167 V CA -0.718 61.544 62.300 -0.064 0.000 0.844 167 V CB 0.719 32.495 31.823 -0.078 0.000 1.015 167 V HN 0.804 nan 8.190 nan 0.000 0.460 168 Q N 3.209 122.994 119.800 -0.025 0.000 2.257 168 Q HA 0.397 4.737 4.340 0.000 0.000 0.255 168 Q C -0.261 175.737 176.000 -0.004 0.000 0.920 168 Q CA -0.405 55.394 55.803 -0.006 0.000 0.927 168 Q CB 2.272 31.009 28.738 -0.002 0.000 1.229 168 Q HN 0.733 nan 8.270 nan 0.000 0.433 169 Q N 2.756 122.568 119.800 0.020 0.000 2.337 169 Q HA 0.135 4.475 4.340 0.000 0.000 0.255 169 Q C -0.480 175.531 176.000 0.017 0.000 0.997 169 Q CA 0.002 55.822 55.803 0.029 0.000 0.925 169 Q CB 0.490 29.288 28.738 0.100 0.000 1.212 169 Q HN 0.580 nan 8.270 nan 0.000 0.436 170 L N 3.833 125.040 121.223 -0.027 0.000 2.858 170 L HA 0.150 4.490 4.340 0.000 0.000 0.251 170 L C 0.912 177.728 176.870 -0.090 0.000 1.149 170 L CA 0.385 55.198 54.840 -0.045 0.000 0.955 170 L CB 0.375 42.414 42.059 -0.033 0.000 1.289 170 L HN 0.743 nan 8.230 nan 0.000 0.542 171 D N 1.124 121.450 120.400 -0.123 0.000 1.966 171 D HA -0.020 4.620 4.640 0.000 0.000 0.256 171 D C -1.701 174.445 176.300 -0.256 0.000 0.991 171 D CA 0.344 54.254 54.000 -0.150 0.000 0.928 171 D CB -0.657 40.054 40.800 -0.148 0.000 1.166 171 D HN 0.010 nan 8.370 nan 0.000 0.469 172 P HA 0.065 nan 4.420 nan 0.000 0.262 172 P C -0.410 176.522 177.300 -0.613 0.000 1.199 172 P CA 0.512 63.211 63.100 -0.669 0.000 0.763 172 P CB 0.239 31.195 31.700 -1.239 0.000 0.790 173 I N 4.415 124.842 120.570 -0.239 0.000 2.530 173 I HA 0.338 4.508 4.170 0.000 0.000 0.297 173 I C -0.271 175.897 176.117 0.085 0.000 1.011 173 I CA -1.542 59.709 61.300 -0.082 0.000 1.107 173 I CB 1.509 39.474 38.000 -0.058 0.000 1.285 173 I HN 0.244 nan 8.210 nan 0.000 0.436 174 Y N 5.167 125.593 120.300 0.211 0.000 2.300 174 Y HA 0.431 4.981 4.550 0.000 0.000 0.328 174 Y C -0.053 175.898 175.900 0.085 0.000 1.270 174 Y CA -0.809 57.389 58.100 0.163 0.000 1.352 174 Y CB 1.500 40.023 38.460 0.104 0.000 1.286 174 Y HN 0.180 nan 8.280 nan 0.000 0.536 175 V N 2.308 122.396 119.914 0.290 0.000 2.445 175 V HA 0.101 4.221 4.120 0.000 0.000 0.283 175 V C -1.333 174.798 176.094 0.062 0.000 1.014 175 V CA -0.970 61.408 62.300 0.131 0.000 0.852 175 V CB 1.195 33.116 31.823 0.164 0.000 1.021 175 V HN 0.676 nan 8.190 nan 0.000 0.435 176 D N 3.577 123.975 120.400 -0.004 0.000 2.338 176 D HA 0.360 5.000 4.640 0.000 0.000 0.255 176 D C -0.110 176.163 176.300 -0.045 0.000 1.237 176 D CA 0.378 54.348 54.000 -0.051 0.000 0.883 176 D CB 1.537 42.293 40.800 -0.074 0.000 1.087 176 D HN 0.275 nan 8.370 nan 0.000 0.485 177 V N 2.764 122.658 119.914 -0.033 0.000 2.483 177 V HA 0.451 4.571 4.120 0.000 0.000 0.295 177 V C 0.471 176.559 176.094 -0.010 0.000 1.035 177 V CA -0.575 61.718 62.300 -0.011 0.000 0.896 177 V CB 2.026 33.855 31.823 0.010 0.000 0.986 177 V HN 0.447 nan 8.190 nan 0.000 0.447 178 T N 5.016 119.573 114.554 0.004 0.000 2.833 178 T HA 0.468 4.818 4.350 0.000 0.000 0.297 178 T C -0.609 174.108 174.700 0.029 0.000 1.015 178 T CA -0.496 61.609 62.100 0.009 0.000 0.963 178 T CB 0.958 69.826 68.868 0.000 0.000 0.955 178 T HN 0.564 nan 8.240 nan 0.000 0.449 179 Q N 2.718 122.539 119.800 0.035 0.000 2.377 179 Q HA 0.446 4.786 4.340 0.000 0.000 0.271 179 Q C -2.685 173.337 176.000 0.036 0.000 1.077 179 Q CA -2.613 53.217 55.803 0.045 0.000 0.820 179 Q CB 2.033 30.810 28.738 0.064 0.000 1.347 179 Q HN 0.302 nan 8.270 nan 0.000 0.444 180 P HA -0.001 nan 4.420 nan 0.000 0.268 180 P C 0.781 178.096 177.300 0.025 0.000 1.205 180 P CA 0.358 63.473 63.100 0.025 0.000 0.771 180 P CB 0.728 32.441 31.700 0.023 0.000 0.858 181 S N 2.163 117.875 115.700 0.019 0.000 2.399 181 S HA -0.246 4.224 4.470 0.000 0.000 0.235 181 S C 1.726 176.336 174.600 0.016 0.000 1.063 181 S CA 2.532 60.742 58.200 0.018 0.000 1.070 181 S CB -0.931 62.276 63.200 0.011 0.000 0.904 181 S HN 0.550 nan 8.310 nan 0.000 0.456 182 T N 2.016 116.578 114.554 0.013 0.000 2.580 182 T HA -0.137 4.213 4.350 0.000 0.000 0.265 182 T C 2.062 176.769 174.700 0.011 0.000 1.063 182 T CA 1.790 63.895 62.100 0.009 0.000 1.170 182 T CB -1.033 67.840 68.868 0.009 0.000 0.863 182 T HN 0.613 nan 8.240 nan 0.000 0.418 183 A N 1.671 124.504 122.820 0.021 0.000 1.997 183 A HA -0.089 4.231 4.320 0.000 0.000 0.221 183 A C 2.281 179.888 177.584 0.038 0.000 1.172 183 A CA 1.301 53.356 52.037 0.030 0.000 0.645 183 A CB -0.890 18.136 19.000 0.043 0.000 0.813 183 A HN 0.462 nan 8.150 nan 0.000 0.454 184 L N -0.589 120.662 121.223 0.047 0.000 2.046 184 L HA -0.109 4.231 4.340 0.000 0.000 0.208 184 L C 2.299 179.168 176.870 -0.001 0.000 1.077 184 L CA 1.798 56.680 54.840 0.070 0.000 0.747 184 L CB -0.745 41.362 42.059 0.079 0.000 0.896 184 L HN 0.470 nan 8.230 nan 0.000 0.432 185 L N -0.486 120.727 121.223 -0.016 0.000 2.027 185 L HA -0.196 4.144 4.340 0.000 0.000 0.206 185 L C 2.883 179.708 176.870 -0.076 0.000 1.074 185 L CA 0.883 55.693 54.840 -0.049 0.000 0.745 185 L CB -0.649 41.392 42.059 -0.029 0.000 0.898 185 L HN 0.300 nan 8.230 nan 0.000 0.433 186 R N 1.039 121.511 120.500 -0.048 0.000 2.112 186 R HA -0.210 4.130 4.340 0.000 0.000 0.242 186 R C 2.148 178.396 176.300 -0.087 0.000 1.137 186 R CA 1.937 58.008 56.100 -0.048 0.000 0.944 186 R CB -0.799 29.491 30.300 -0.017 0.000 0.857 186 R HN 0.365 nan 8.270 nan 0.000 0.435 187 L N 0.337 121.502 121.223 -0.096 0.000 2.083 187 L HA -0.120 4.220 4.340 0.000 0.000 0.209 187 L C 2.862 179.459 176.870 -0.455 0.000 1.083 187 L CA 1.078 55.814 54.840 -0.173 0.000 0.752 187 L CB -0.498 41.548 42.059 -0.021 0.000 0.899 187 L HN 0.157 nan 8.230 nan 0.000 0.433 188 R N 0.391 120.606 120.500 -0.476 0.000 2.096 188 R HA -0.137 4.203 4.340 0.000 0.000 0.235 188 R C 2.425 178.539 176.300 -0.310 0.000 1.127 188 R CA 1.310 57.093 56.100 -0.528 0.000 0.968 188 R CB -0.315 29.803 30.300 -0.303 0.000 0.861 188 R HN 0.429 nan 8.270 nan 0.000 0.440 189 R N 0.849 121.231 120.500 -0.196 0.000 2.075 189 R HA -0.122 4.218 4.340 0.000 0.000 0.230 189 R C 2.245 178.475 176.300 -0.117 0.000 1.140 189 R CA 1.662 57.688 56.100 -0.124 0.000 0.928 189 R CB -0.338 29.912 30.300 -0.083 0.000 0.834 189 R HN 0.361 nan 8.270 nan 0.000 0.429 190 E N 1.116 121.248 120.200 -0.112 0.000 2.147 190 E HA -0.250 4.100 4.350 0.000 0.000 0.199 190 E C 2.011 178.562 176.600 -0.082 0.000 1.005 190 E CA 1.054 57.407 56.400 -0.078 0.000 0.810 190 E CB -0.300 29.365 29.700 -0.058 0.000 0.736 190 E HN 0.249 nan 8.360 nan 0.000 0.460 191 L N 0.969 122.102 121.223 -0.151 0.000 2.017 191 L HA -0.136 4.204 4.340 0.000 0.000 0.208 191 L C 2.290 179.118 176.870 -0.070 0.000 1.073 191 L CA 2.169 56.938 54.840 -0.118 0.000 0.745 191 L CB -0.838 41.065 42.059 -0.260 0.000 0.894 191 L HN 0.109 nan 8.230 nan 0.000 0.432 192 A N -0.271 122.495 122.820 -0.089 0.000 1.929 192 A HA -0.121 4.199 4.320 0.000 0.000 0.216 192 A C 2.067 179.628 177.584 -0.038 0.000 1.176 192 A CA 1.250 53.254 52.037 -0.055 0.000 0.628 192 A CB -0.664 18.299 19.000 -0.061 0.000 0.816 192 A HN 0.662 nan 8.150 nan 0.000 0.444 193 S N -0.742 114.933 115.700 -0.042 0.000 2.840 193 S HA 0.369 4.839 4.470 0.000 0.000 0.235 193 S C 1.360 175.949 174.600 -0.019 0.000 0.968 193 S CA 0.821 59.005 58.200 -0.028 0.000 1.026 193 S CB -1.008 62.174 63.200 -0.030 0.000 0.788 193 S HN 1.774 nan 8.310 nan 0.000 0.487 194 G N 1.411 110.202 108.800 -0.015 0.000 2.230 194 G HA2 -0.444 3.516 3.960 0.000 0.000 0.270 194 G HA3 -0.444 3.516 3.960 0.000 0.000 0.270 194 G C 0.701 175.600 174.900 -0.002 0.000 0.987 194 G CA 0.857 45.953 45.100 -0.005 0.000 0.664 194 G HN 0.633 nan 8.290 nan 0.000 0.539 195 Q N -1.278 118.518 119.800 -0.008 0.000 2.488 195 Q HA 0.270 4.610 4.340 0.000 0.000 0.211 195 Q C 0.180 176.184 176.000 0.007 0.000 0.967 195 Q CA 0.398 56.199 55.803 -0.003 0.000 0.926 195 Q CB -0.044 28.688 28.738 -0.010 0.000 0.992 195 Q HN 0.458 nan 8.270 nan 0.000 0.506 196 L N 0.478 121.708 121.223 0.011 0.000 2.386 196 L HA 0.279 4.619 4.340 0.000 0.000 0.271 196 L C -0.728 176.168 176.870 0.042 0.000 0.993 196 L CA -0.453 54.408 54.840 0.036 0.000 0.819 196 L CB 2.065 44.153 42.059 0.047 0.000 1.294 196 L HN -0.045 nan 8.230 nan 0.000 0.414 197 E N 4.213 124.442 120.200 0.049 0.000 2.238 197 E HA 0.043 4.393 4.350 0.000 0.000 0.264 197 E C -0.204 176.426 176.600 0.051 0.000 1.136 197 E CA -0.439 55.986 56.400 0.042 0.000 0.929 197 E CB 0.341 30.063 29.700 0.037 0.000 1.010 197 E HN 0.283 nan 8.360 nan 0.000 0.440 198 R N 2.232 122.758 120.500 0.043 0.000 2.758 198 R HA -0.013 4.327 4.340 0.000 0.000 0.263 198 R C 0.190 176.512 176.300 0.037 0.000 1.010 198 R CA 0.807 56.936 56.100 0.048 0.000 1.114 198 R CB 0.927 31.247 30.300 0.034 0.000 0.985 198 R HN 0.677 nan 8.270 nan 0.000 0.439 199 A N 0.265 123.108 122.820 0.038 0.000 2.606 199 A HA 0.381 4.701 4.320 0.000 0.000 0.230 199 A C 0.457 178.049 177.584 0.014 0.000 1.279 199 A CA 0.673 52.718 52.037 0.013 0.000 1.010 199 A CB 0.845 19.841 19.000 -0.008 0.000 1.271 199 A HN 0.830 nan 8.150 nan 0.000 0.584 200 G N -0.435 108.384 108.800 0.032 0.000 2.352 200 G HA2 0.325 4.285 3.960 0.000 0.000 0.302 200 G HA3 0.325 4.285 3.960 0.000 0.000 0.302 200 G C -2.151 172.779 174.900 0.049 0.000 1.370 200 G CA -0.632 44.487 45.100 0.031 0.000 0.918 200 G HN -0.002 nan 8.290 nan 0.000 0.610 201 D N 1.367 121.793 120.400 0.043 0.000 2.472 201 D HA 0.105 4.745 4.640 0.000 0.000 0.248 201 D C 0.999 177.348 176.300 0.081 0.000 1.174 201 D CA 0.700 54.731 54.000 0.052 0.000 0.883 201 D CB 0.469 41.291 40.800 0.038 0.000 1.149 201 D HN 0.536 nan 8.370 nan 0.000 0.488 202 N N -0.071 118.700 118.700 0.117 0.000 2.753 202 N HA -0.210 4.530 4.740 0.000 0.000 0.251 202 N C -0.769 174.941 175.510 0.333 0.000 1.097 202 N CA 1.138 54.320 53.050 0.220 0.000 0.786 202 N CB -0.662 37.922 38.487 0.161 0.000 1.137 202 N HN 0.595 nan 8.380 nan 0.000 0.566 203 A N -0.298 122.651 122.820 0.217 0.000 2.374 203 A HA 0.829 5.149 4.320 0.000 0.000 0.305 203 A C -0.297 177.370 177.584 0.138 0.000 1.053 203 A CA 0.152 52.251 52.037 0.103 0.000 0.726 203 A CB 1.786 20.789 19.000 0.004 0.000 1.229 203 A HN 0.354 nan 8.150 nan 0.000 0.431 204 A N 2.433 125.330 122.820 0.127 0.000 2.337 204 A HA 0.669 4.989 4.320 0.000 0.000 0.329 204 A C -0.016 177.577 177.584 0.016 0.000 1.146 204 A CA -0.688 51.434 52.037 0.141 0.000 0.800 204 A CB 0.566 19.749 19.000 0.304 0.000 1.220 204 A HN 0.776 nan 8.150 nan 0.000 0.472 205 K N 0.746 121.156 120.400 0.016 0.000 2.448 205 K HA 0.386 4.706 4.320 0.000 0.000 0.278 205 K C -0.677 175.917 176.600 -0.010 0.000 1.009 205 K CA 0.261 56.536 56.287 -0.021 0.000 0.995 205 K CB 0.575 33.075 32.500 0.000 0.000 0.917 205 K HN 0.412 nan 8.250 nan 0.000 0.481 206 V N 1.143 121.027 119.914 -0.049 0.000 3.114 206 V HA 0.284 4.404 4.120 0.000 0.000 0.308 206 V C -0.613 175.559 176.094 0.130 0.000 1.168 206 V CA -0.953 61.364 62.300 0.027 0.000 1.015 206 V CB 2.481 34.311 31.823 0.011 0.000 1.050 206 V HN 0.774 nan 8.190 nan 0.000 0.433 207 S N 1.814 117.663 115.700 0.248 0.000 2.607 207 S HA 0.818 5.288 4.470 0.000 0.000 0.303 207 S C -1.106 173.737 174.600 0.404 0.000 1.086 207 S CA -0.466 57.942 58.200 0.347 0.000 0.995 207 S CB 1.836 65.155 63.200 0.198 0.000 1.084 207 S HN 0.533 nan 8.310 nan 0.000 0.507 208 L N 2.332 123.745 121.223 0.316 0.000 2.329 208 L HA 0.598 4.939 4.340 0.000 0.000 0.279 208 L C -0.582 176.320 176.870 0.053 0.000 1.014 208 L CA -0.214 54.629 54.840 0.005 0.000 0.814 208 L CB 1.303 42.980 42.059 -0.636 0.000 1.257 208 L HN 0.633 nan 8.230 nan 0.000 0.424 209 K N 5.910 126.340 120.400 0.050 0.000 2.572 209 K HA 0.456 4.776 4.320 0.000 0.000 0.244 209 K C -1.146 175.494 176.600 0.066 0.000 0.965 209 K CA -0.565 55.773 56.287 0.084 0.000 0.943 209 K CB 0.601 33.175 32.500 0.125 0.000 1.154 209 K HN 0.670 nan 8.250 nan 0.000 0.447 210 L N 3.571 124.812 121.223 0.031 0.000 2.499 210 L HA -0.022 4.318 4.340 0.000 0.000 0.281 210 L C 1.674 178.575 176.870 0.051 0.000 1.234 210 L CA 0.175 55.022 54.840 0.012 0.000 0.839 210 L CB 0.360 42.428 42.059 0.015 0.000 1.104 210 L HN 0.748 nan 8.230 nan 0.000 0.500 211 E N -0.307 119.918 120.200 0.042 0.000 2.510 211 E HA -0.238 4.112 4.350 0.000 0.000 0.202 211 E C 0.827 177.452 176.600 0.043 0.000 1.072 211 E CA 0.932 57.367 56.400 0.058 0.000 0.883 211 E CB -0.070 29.655 29.700 0.042 0.000 0.818 211 E HN 0.743 nan 8.360 nan 0.000 0.548 212 D N 0.391 120.813 120.400 0.037 0.000 2.149 212 D HA -0.068 4.572 4.640 0.000 0.000 0.201 212 D C 1.574 177.894 176.300 0.034 0.000 0.972 212 D CA 2.087 56.104 54.000 0.029 0.000 0.835 212 D CB 0.112 40.929 40.800 0.028 0.000 0.966 212 D HN 0.367 nan 8.370 nan 0.000 0.476 213 G N -0.590 108.239 108.800 0.048 0.000 2.391 213 G HA2 -0.217 3.743 3.960 0.000 0.000 0.204 213 G HA3 -0.217 3.743 3.960 0.000 0.000 0.204 213 G C 0.449 175.377 174.900 0.046 0.000 1.012 213 G CA 0.451 45.580 45.100 0.048 0.000 0.651 213 G HN 0.628 nan 8.290 nan 0.000 0.494 214 S N 0.960 116.686 115.700 0.043 0.000 2.580 214 S HA 0.510 4.980 4.470 0.000 0.000 0.261 214 S C -0.026 174.610 174.600 0.059 0.000 1.366 214 S CA 0.134 58.361 58.200 0.044 0.000 0.996 214 S CB 1.163 64.388 63.200 0.042 0.000 0.902 214 S HN 0.389 nan 8.310 nan 0.000 0.566 215 Q N 1.196 121.030 119.800 0.057 0.000 2.372 215 Q HA 0.242 4.582 4.340 0.000 0.000 0.259 215 Q C -1.207 174.846 176.000 0.088 0.000 0.993 215 Q CA -0.421 55.425 55.803 0.073 0.000 0.854 215 Q CB 1.123 29.892 28.738 0.051 0.000 1.231 215 Q HN 0.772 nan 8.270 nan 0.000 0.462 216 Y N 6.660 126.950 120.300 -0.016 0.000 2.745 216 Y HA -0.046 4.504 4.550 0.000 0.000 0.335 216 Y C -1.133 174.776 175.900 0.016 0.000 1.212 216 Y CA -1.127 56.957 58.100 -0.027 0.000 1.535 216 Y CB 0.559 38.959 38.460 -0.099 0.000 1.220 216 Y HN 0.507 nan 8.280 nan 0.000 0.531 217 P HA -0.256 nan 4.420 nan 0.000 0.217 217 P C 0.135 177.274 177.300 -0.269 0.000 1.158 217 P CA 1.594 64.510 63.100 -0.307 0.000 0.887 217 P CB 0.313 31.821 31.700 -0.321 0.000 0.792 218 L N -0.408 120.529 121.223 -0.477 0.000 2.469 218 L HA 0.327 4.667 4.340 0.000 0.000 0.253 218 L C 0.991 178.001 176.870 0.232 0.000 1.143 218 L CA -0.760 54.024 54.840 -0.094 0.000 0.804 218 L CB 0.368 42.407 42.059 -0.034 0.000 1.214 218 L HN 0.055 nan 8.230 nan 0.000 0.476 219 E N -0.820 119.524 120.200 0.240 0.000 2.408 219 E HA 0.773 5.123 4.350 0.000 0.000 0.275 219 E C -0.949 175.655 176.600 0.007 0.000 0.935 219 E CA -0.980 55.578 56.400 0.262 0.000 0.775 219 E CB 2.284 32.068 29.700 0.140 0.000 1.277 219 E HN 0.622 nan 8.360 nan 0.000 0.455 220 G N 0.523 109.080 108.800 -0.406 0.000 2.788 220 G HA2 0.440 4.400 3.960 0.000 0.000 0.293 220 G HA3 0.440 4.400 3.960 0.000 0.000 0.293 220 G C -0.989 173.615 174.900 -0.494 0.000 1.392 220 G CA -1.197 43.599 45.100 -0.506 0.000 0.810 220 G HN 0.387 nan 8.290 nan 0.000 0.508 221 R N -1.073 119.225 120.500 -0.336 0.000 2.738 221 R HA 0.346 4.686 4.340 0.000 0.000 0.268 221 R C -0.870 175.264 176.300 -0.277 0.000 1.062 221 R CA -0.295 55.666 56.100 -0.231 0.000 1.158 221 R CB 0.774 30.998 30.300 -0.126 0.000 1.046 221 R HN 0.260 nan 8.270 nan 0.000 0.493 222 L N 2.449 123.517 121.223 -0.258 0.000 2.470 222 L HA 0.228 4.568 4.340 0.000 0.000 0.253 222 L C -0.782 175.764 176.870 -0.540 0.000 1.163 222 L CA -0.321 54.308 54.840 -0.352 0.000 0.932 222 L CB 0.942 42.783 42.059 -0.362 0.000 1.213 222 L HN 0.415 nan 8.230 nan 0.000 0.485 223 E N 2.413 122.413 120.200 -0.332 0.000 2.452 223 E HA -0.031 4.319 4.350 0.000 0.000 0.261 223 E C 0.237 176.595 176.600 -0.403 0.000 0.987 223 E CA 0.599 56.840 56.400 -0.265 0.000 0.926 223 E CB 0.470 30.102 29.700 -0.113 0.000 0.934 223 E HN 0.547 nan 8.360 nan 0.000 0.452 224 F N 0.154 120.096 119.950 -0.012 0.000 2.749 224 F HA -0.027 4.500 4.527 0.000 0.000 0.300 224 F C 1.501 177.289 175.800 -0.020 0.000 1.103 224 F CA -0.201 57.791 58.000 -0.013 0.000 1.342 224 F CB 0.431 39.427 39.000 -0.008 0.000 1.098 224 F HN 0.176 nan 8.300 nan 0.000 0.586 225 S N 1.585 117.342 115.700 0.094 0.000 2.498 225 S HA 0.109 4.579 4.470 0.000 0.000 0.281 225 S C -0.014 174.590 174.600 0.007 0.000 1.265 225 S CA -0.920 57.309 58.200 0.048 0.000 1.071 225 S CB 0.115 63.326 63.200 0.017 0.000 0.894 225 S HN 0.368 nan 8.310 nan 0.000 0.491 226 E N 2.901 123.110 120.200 0.015 0.000 2.415 226 E HA 0.217 4.567 4.350 0.000 0.000 0.262 226 E C 0.193 176.769 176.600 -0.040 0.000 1.038 226 E CA -0.602 55.793 56.400 -0.009 0.000 0.921 226 E CB 0.528 30.230 29.700 0.003 0.000 0.950 226 E HN 0.304 nan 8.360 nan 0.000 0.438 227 V N 0.921 120.798 119.914 -0.062 0.000 3.307 227 V HA 0.166 4.286 4.120 0.000 0.000 0.244 227 V C 0.204 176.259 176.094 -0.065 0.000 1.196 227 V CA 0.869 63.118 62.300 -0.085 0.000 1.132 227 V CB -0.179 31.561 31.823 -0.138 0.000 0.875 227 V HN 0.866 nan 8.190 nan 0.000 0.468 228 S N -0.997 114.673 115.700 -0.050 0.000 2.578 228 S HA 0.685 5.155 4.470 0.000 0.000 0.272 228 S C -1.455 173.129 174.600 -0.026 0.000 1.145 228 S CA -0.627 57.550 58.200 -0.038 0.000 0.835 228 S CB 2.264 65.438 63.200 -0.044 0.000 1.104 228 S HN 0.018 nan 8.310 nan 0.000 0.458 229 V N 1.571 121.474 119.914 -0.019 0.000 2.524 229 V HA 0.414 4.534 4.120 0.000 0.000 0.297 229 V C -1.175 174.913 176.094 -0.010 0.000 1.035 229 V CA -0.736 61.557 62.300 -0.012 0.000 0.867 229 V CB 1.757 33.576 31.823 -0.007 0.000 1.004 229 V HN 0.979 nan 8.190 nan 0.000 0.426 230 D N 4.023 124.418 120.400 -0.008 0.000 2.498 230 D HA 0.091 4.731 4.640 0.000 0.000 0.229 230 D C 1.186 177.484 176.300 -0.003 0.000 1.188 230 D CA 0.123 54.120 54.000 -0.006 0.000 1.028 230 D CB 0.960 41.758 40.800 -0.005 0.000 1.087 230 D HN 0.641 nan 8.370 nan 0.000 0.510 231 E N 0.852 121.050 120.200 -0.004 0.000 2.273 231 E HA -0.167 4.183 4.350 0.000 0.000 0.198 231 E C 1.964 178.564 176.600 -0.001 0.000 1.002 231 E CA 0.646 57.045 56.400 -0.002 0.000 0.828 231 E CB 0.134 29.832 29.700 -0.003 0.000 0.747 231 E HN 0.443 nan 8.360 nan 0.000 0.491 232 G N -0.048 108.751 108.800 -0.001 0.000 2.650 232 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 232 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 232 G C 1.317 176.218 174.900 0.002 0.000 1.136 232 G CA 0.864 45.964 45.100 0.001 0.000 0.789 232 G HN 0.171 nan 8.290 nan 0.000 0.536 233 T N -1.307 113.248 114.554 0.003 0.000 2.954 233 T HA 0.363 4.713 4.350 0.000 0.000 0.252 233 T C 1.915 176.618 174.700 0.005 0.000 0.983 233 T CA 0.862 62.965 62.100 0.005 0.000 0.941 233 T CB 0.659 69.530 68.868 0.006 0.000 1.141 233 T HN 0.817 nan 8.240 nan 0.000 0.500 234 G N 2.460 111.262 108.800 0.004 0.000 2.234 234 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 234 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 234 G C 0.481 175.384 174.900 0.006 0.000 0.987 234 G CA 0.393 45.496 45.100 0.004 0.000 0.625 234 G HN 0.982 nan 8.290 nan 0.000 0.532 235 S N -0.116 115.588 115.700 0.007 0.000 2.562 235 S HA 0.612 5.082 4.470 0.000 0.000 0.281 235 S C 0.409 175.012 174.600 0.006 0.000 1.333 235 S CA -0.006 58.200 58.200 0.010 0.000 1.052 235 S CB 2.327 65.533 63.200 0.011 0.000 0.884 235 S HN 1.095 nan 8.310 nan 0.000 0.506 236 V N 1.981 121.902 119.914 0.011 0.000 2.966 236 V HA 0.633 4.753 4.120 0.000 0.000 0.317 236 V C 0.347 176.441 176.094 0.001 0.000 1.070 236 V CA -0.754 61.550 62.300 0.006 0.000 1.008 236 V CB 1.952 33.786 31.823 0.018 0.000 1.070 236 V HN 1.041 nan 8.190 nan 0.000 0.457 237 T N 3.866 118.411 114.554 -0.014 0.000 2.881 237 T HA 0.659 5.009 4.350 0.000 0.000 0.291 237 T C -0.533 174.136 174.700 -0.051 0.000 0.990 237 T CA -0.164 61.916 62.100 -0.032 0.000 0.976 237 T CB 0.771 69.612 68.868 -0.047 0.000 0.970 237 T HN 0.623 nan 8.240 nan 0.000 0.438 238 I N 0.199 120.736 120.570 -0.056 0.000 2.957 238 I HA 0.769 4.939 4.170 0.000 0.000 0.310 238 I C -0.551 175.490 176.117 -0.126 0.000 1.063 238 I CA -1.510 59.736 61.300 -0.091 0.000 1.033 238 I CB 2.105 40.059 38.000 -0.078 0.000 1.230 238 I HN 0.266 nan 8.210 nan 0.000 0.447 239 R N 2.119 122.514 120.500 -0.175 0.000 2.514 239 R HA 0.791 5.131 4.340 0.000 0.000 0.301 239 R C -0.830 175.419 176.300 -0.086 0.000 0.962 239 R CA -0.790 55.209 56.100 -0.168 0.000 0.882 239 R CB 2.164 32.224 30.300 -0.400 0.000 1.143 239 R HN 0.875 nan 8.270 nan 0.000 0.452 240 A N 2.148 124.990 122.820 0.036 0.000 2.312 240 A HA 0.602 4.922 4.320 0.000 0.000 0.328 240 A C -0.642 177.057 177.584 0.190 0.000 1.158 240 A CA -0.608 51.456 52.037 0.044 0.000 0.821 240 A CB 1.352 20.459 19.000 0.177 0.000 1.170 240 A HN 0.442 nan 8.150 nan 0.000 0.490 241 V N 2.749 122.665 119.914 0.002 0.000 2.340 241 V HA 0.355 4.475 4.120 0.000 0.000 0.277 241 V C -1.243 174.782 176.094 -0.114 0.000 1.017 241 V CA -0.148 62.213 62.300 0.101 0.000 0.820 241 V CB -0.010 31.910 31.823 0.162 0.000 1.028 241 V HN 0.684 nan 8.190 nan 0.000 0.436 242 F N 5.067 125.013 119.950 -0.007 0.000 2.397 242 F HA 0.624 5.151 4.527 0.000 0.000 0.331 242 F C -2.121 173.653 175.800 -0.042 0.000 1.090 242 F CA -2.852 55.144 58.000 -0.007 0.000 1.065 242 F CB 1.192 40.172 39.000 -0.033 0.000 1.184 242 F HN 0.255 nan 8.300 nan 0.000 0.499 243 P HA 0.155 nan 4.420 nan 0.000 0.276 243 P C -0.706 176.699 177.300 0.176 0.000 1.230 243 P CA -0.166 62.989 63.100 0.091 0.000 0.776 243 P CB 0.579 32.327 31.700 0.080 0.000 0.888 244 N N 2.615 121.355 118.700 0.065 0.000 2.672 244 N HA 0.233 4.973 4.740 0.000 0.000 0.295 244 N C -2.602 172.937 175.510 0.049 0.000 1.924 244 N CA -2.175 50.930 53.050 0.093 0.000 0.851 244 N CB 0.384 38.867 38.487 -0.006 0.000 1.281 244 N HN 0.173 nan 8.380 nan 0.000 0.494 245 P HA 0.269 nan 4.420 nan 0.000 0.289 245 P C -0.229 177.092 177.300 0.035 0.000 1.299 245 P CA 0.106 63.217 63.100 0.018 0.000 0.766 245 P CB 0.728 32.432 31.700 0.007 0.000 1.226 246 N N -1.750 116.961 118.700 0.018 0.000 2.922 246 N HA -0.250 4.490 4.740 0.000 0.000 0.231 246 N C 0.440 175.966 175.510 0.027 0.000 0.889 246 N CA 1.379 54.443 53.050 0.022 0.000 1.027 246 N CB -2.214 36.290 38.487 0.028 0.000 1.059 246 N HN 0.693 nan 8.380 nan 0.000 0.613 247 N N 0.944 119.661 118.700 0.028 0.000 2.727 247 N HA -0.206 4.534 4.740 0.000 0.000 0.249 247 N C 0.370 175.896 175.510 0.026 0.000 1.048 247 N CA 1.415 54.475 53.050 0.017 0.000 0.714 247 N CB -0.598 37.891 38.487 0.003 0.000 0.959 247 N HN 0.648 nan 8.380 nan 0.000 0.544 248 E N -0.382 119.856 120.200 0.063 0.000 2.152 248 E HA -0.004 4.346 4.350 0.000 0.000 0.192 248 E C 0.543 177.155 176.600 0.021 0.000 0.983 248 E CA 0.618 57.063 56.400 0.076 0.000 0.818 248 E CB 0.202 30.009 29.700 0.178 0.000 0.758 248 E HN 0.441 nan 8.360 nan 0.000 0.467 249 L N 2.039 123.240 121.223 -0.037 0.000 2.292 249 L HA 0.355 4.695 4.340 0.000 0.000 0.284 249 L C -0.348 176.471 176.870 -0.086 0.000 1.065 249 L CA -0.341 54.419 54.840 -0.133 0.000 0.806 249 L CB 0.825 42.701 42.059 -0.305 0.000 1.175 249 L HN -0.001 nan 8.230 nan 0.000 0.431 250 L N 4.151 125.330 121.223 -0.073 0.000 2.370 250 L HA 0.556 4.896 4.340 0.000 0.000 0.266 250 L C -2.346 174.495 176.870 -0.050 0.000 1.002 250 L CA -2.169 52.644 54.840 -0.046 0.000 0.818 250 L CB 2.281 44.327 42.059 -0.022 0.000 1.325 250 L HN 0.303 nan 8.230 nan 0.000 0.418 251 P HA 0.057 nan 4.420 nan 0.000 0.266 251 P C 0.688 177.960 177.300 -0.048 0.000 1.193 251 P CA 0.870 63.946 63.100 -0.040 0.000 0.770 251 P CB 0.599 32.286 31.700 -0.021 0.000 0.836 252 G N 0.977 109.723 108.800 -0.089 0.000 2.195 252 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 252 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 252 G C 0.187 175.016 174.900 -0.119 0.000 0.984 252 G CA -0.209 44.823 45.100 -0.113 0.000 0.633 252 G HN 0.449 nan 8.290 nan 0.000 0.525 253 M N 0.472 120.023 119.600 -0.082 0.000 2.228 253 M HA 0.478 4.958 4.480 0.000 0.000 0.351 253 M C -0.276 175.980 176.300 -0.074 0.000 1.233 253 M CA 0.150 55.454 55.300 0.006 0.000 1.129 253 M CB 0.261 32.836 32.600 -0.041 0.000 1.604 253 M HN 0.041 nan 8.290 nan 0.000 0.457 254 F N 3.228 123.118 119.950 -0.100 0.000 2.335 254 F HA 0.398 4.925 4.527 0.000 0.000 0.365 254 F C 0.404 176.083 175.800 -0.201 0.000 1.122 254 F CA -0.784 57.133 58.000 -0.138 0.000 1.151 254 F CB 0.018 38.951 39.000 -0.112 0.000 1.282 254 F HN 0.308 nan 8.300 nan 0.000 0.513 255 V N 0.029 119.860 119.914 -0.139 0.000 3.352 255 V HA 0.651 4.771 4.120 0.000 0.000 0.299 255 V C -0.774 175.090 176.094 -0.385 0.000 1.228 255 V CA -0.682 61.500 62.300 -0.198 0.000 1.017 255 V CB 2.189 33.906 31.823 -0.176 0.000 1.237 255 V HN 0.548 nan 8.190 nan 0.000 0.472 256 H N 0.173 119.242 119.070 -0.001 0.000 2.934 256 H HA 0.733 5.289 4.556 0.000 0.000 0.340 256 H C -0.241 175.113 175.328 0.044 0.000 1.008 256 H CA 0.228 56.292 56.048 0.028 0.000 1.317 256 H CB 1.584 31.369 29.762 0.038 0.000 1.670 256 H HN 1.151 nan 8.280 nan 0.000 0.516 257 A N 3.319 126.258 122.820 0.199 0.000 2.340 257 A HA 0.486 4.806 4.320 0.000 0.000 0.268 257 A C -0.141 177.552 177.584 0.183 0.000 1.100 257 A CA -0.448 51.718 52.037 0.215 0.000 0.803 257 A CB 0.694 19.816 19.000 0.203 0.000 1.043 257 A HN 0.717 nan 8.150 nan 0.000 0.488 258 Q N 0.750 120.656 119.800 0.178 0.000 2.356 258 Q HA 0.705 5.045 4.340 0.000 0.000 0.270 258 Q C -1.211 174.856 176.000 0.111 0.000 1.058 258 Q CA -0.317 55.563 55.803 0.127 0.000 0.802 258 Q CB 2.385 31.191 28.738 0.114 0.000 1.303 258 Q HN 0.707 nan 8.270 nan 0.000 0.444 259 L N 0.000 121.278 121.223 0.091 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.891 54.840 0.084 0.000 0.813 259 L CB 0.000 42.119 42.059 0.100 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502