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 2dtw_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.638 176.600 0.063 0.000 0.988 1 K CA 0.000 56.319 56.287 0.053 0.000 0.838 1 K CB 0.000 32.535 32.500 0.058 0.000 1.064 2 T N 2.555 117.141 114.554 0.053 0.000 2.788 2 T HA 0.580 4.930 4.350 0.000 0.000 0.296 2 T C -0.274 174.463 174.700 0.060 0.000 1.009 2 T CA -0.496 61.636 62.100 0.053 0.000 0.949 2 T CB 0.447 69.332 68.868 0.028 0.000 0.946 2 T HN 0.630 nan 8.240 nan 0.000 0.453 3 I N 2.748 123.374 120.570 0.092 0.000 2.677 3 I HA 0.730 4.900 4.170 0.000 0.000 0.305 3 I C 0.026 176.196 176.117 0.089 0.000 0.988 3 I CA 0.232 61.602 61.300 0.117 0.000 1.260 3 I CB 1.654 39.762 38.000 0.181 0.000 1.410 3 I HN 0.603 nan 8.210 nan 0.000 0.523 4 S N 5.687 121.434 115.700 0.079 0.000 2.558 4 S HA 0.773 5.243 4.470 0.000 0.000 0.277 4 S C -1.428 173.170 174.600 -0.004 0.000 1.143 4 S CA -0.525 57.654 58.200 -0.035 0.000 0.865 4 S CB 0.549 63.707 63.200 -0.069 0.000 1.102 4 S HN 0.670 nan 8.310 nan 0.000 0.454 5 F N 1.327 121.136 119.950 -0.236 0.000 2.741 5 F HA 0.835 5.362 4.527 0.000 0.000 0.311 5 F C -1.369 174.172 175.800 -0.433 0.000 1.149 5 F CA -0.779 56.986 58.000 -0.393 0.000 0.930 5 F CB 0.826 39.456 39.000 -0.615 0.000 1.312 5 F HN 0.777 nan 8.300 nan 0.000 0.450 6 N N -0.106 118.457 118.700 -0.228 0.000 2.647 6 N HA 0.554 5.294 4.740 0.000 0.000 0.259 6 N C -2.511 172.819 175.510 -0.300 0.000 1.098 6 N CA -0.703 52.212 53.050 -0.224 0.000 0.984 6 N CB 1.459 39.852 38.487 -0.156 0.000 1.683 6 N HN 0.610 nan 8.380 nan 0.000 0.501 7 F N 1.225 121.194 119.950 0.032 0.000 2.382 7 F HA 0.482 5.009 4.527 0.000 0.000 0.361 7 F C 1.052 176.726 175.800 -0.211 0.000 1.109 7 F CA -0.759 57.160 58.000 -0.135 0.000 1.031 7 F CB 1.598 40.418 39.000 -0.300 0.000 1.234 7 F HN 0.624 nan 8.300 nan 0.000 0.445 8 N N 1.597 120.280 118.700 -0.028 0.000 2.457 8 N HA -0.038 4.702 4.740 0.000 0.000 0.180 8 N C 0.119 175.554 175.510 -0.125 0.000 1.050 8 N CA 0.347 53.370 53.050 -0.045 0.000 0.906 8 N CB 0.376 38.850 38.487 -0.022 0.000 0.968 8 N HN 0.621 nan 8.380 nan 0.000 0.445 9 Q N -0.704 118.934 119.800 -0.270 0.000 2.633 9 Q HA 0.308 4.648 4.340 0.000 0.000 0.289 9 Q C -1.902 173.717 176.000 -0.635 0.000 0.940 9 Q CA -0.649 54.941 55.803 -0.356 0.000 0.785 9 Q CB 0.962 29.581 28.738 -0.200 0.000 1.467 9 Q HN -0.081 nan 8.270 nan 0.000 0.401 10 F N 1.445 121.305 119.950 -0.151 0.000 2.458 10 F HA 0.493 5.020 4.527 0.000 0.000 0.336 10 F C -0.028 175.643 175.800 -0.215 0.000 1.114 10 F CA -0.508 57.382 58.000 -0.184 0.000 0.987 10 F CB 1.398 40.329 39.000 -0.115 0.000 1.130 10 F HN 0.392 nan 8.300 nan 0.000 0.458 11 H N 1.243 120.455 119.070 0.235 0.000 2.479 11 H HA 0.237 4.794 4.556 0.000 0.000 0.335 11 H C -0.440 174.963 175.328 0.126 0.000 1.142 11 H CA -0.855 55.285 56.048 0.153 0.000 1.234 11 H CB 1.467 31.307 29.762 0.129 0.000 1.503 11 H HN 0.488 nan 8.280 nan 0.000 0.510 12 Q N 0.952 120.887 119.800 0.224 0.000 2.269 12 Q HA 0.084 4.424 4.340 0.000 0.000 0.300 12 Q C 0.524 176.595 176.000 0.118 0.000 1.070 12 Q CA 1.294 57.175 55.803 0.130 0.000 0.957 12 Q CB -0.425 28.371 28.738 0.096 0.000 1.131 12 Q HN 0.961 nan 8.270 nan 0.000 0.377 13 N N 2.342 121.092 118.700 0.083 0.000 2.648 13 N HA -0.166 4.574 4.740 0.000 0.000 0.265 13 N C -0.673 174.894 175.510 0.095 0.000 1.100 13 N CA 0.724 53.814 53.050 0.066 0.000 0.715 13 N CB -1.437 37.080 38.487 0.049 0.000 0.881 13 N HN 0.566 nan 8.380 nan 0.000 0.548 14 E N 0.103 120.369 120.200 0.111 0.000 2.299 14 E HA 0.049 4.400 4.350 0.000 0.000 0.272 14 E C 1.195 177.861 176.600 0.109 0.000 1.043 14 E CA -0.306 56.188 56.400 0.156 0.000 0.895 14 E CB 1.070 30.869 29.700 0.167 0.000 1.011 14 E HN 0.717 nan 8.360 nan 0.000 0.432 15 E N 3.050 123.317 120.200 0.113 0.000 2.268 15 E HA -0.171 4.179 4.350 0.000 0.000 0.195 15 E C 0.715 177.340 176.600 0.041 0.000 0.995 15 E CA 0.768 57.204 56.400 0.059 0.000 0.836 15 E CB 0.460 30.190 29.700 0.050 0.000 0.763 15 E HN 0.428 nan 8.360 nan 0.000 0.491 16 Q N -0.341 119.531 119.800 0.120 0.000 2.432 16 Q HA 0.110 4.450 4.340 0.000 0.000 0.205 16 Q C 0.685 176.720 176.000 0.058 0.000 0.945 16 Q CA 0.389 56.256 55.803 0.106 0.000 0.924 16 Q CB 0.550 29.527 28.738 0.398 0.000 1.016 16 Q HN 0.276 nan 8.270 nan 0.000 0.503 17 L N 0.659 121.922 121.223 0.067 0.000 2.334 17 L HA 0.431 4.771 4.340 0.000 0.000 0.273 17 L C -0.058 176.798 176.870 -0.023 0.000 1.013 17 L CA -0.651 54.201 54.840 0.021 0.000 0.816 17 L CB 1.813 43.863 42.059 -0.016 0.000 1.278 17 L HN -0.210 nan 8.230 nan 0.000 0.431 18 K N 3.110 123.491 120.400 -0.032 0.000 2.425 18 K HA 0.427 4.747 4.320 0.000 0.000 0.259 18 K C -1.411 175.171 176.600 -0.031 0.000 0.978 18 K CA -0.696 55.567 56.287 -0.039 0.000 0.883 18 K CB 0.944 33.411 32.500 -0.055 0.000 1.110 18 K HN 0.314 nan 8.250 nan 0.000 0.436 19 L N 3.721 124.923 121.223 -0.034 0.000 2.334 19 L HA 0.398 4.738 4.340 0.000 0.000 0.277 19 L C 0.072 176.927 176.870 -0.026 0.000 1.075 19 L CA -0.124 54.694 54.840 -0.037 0.000 0.804 19 L CB 1.267 43.298 42.059 -0.046 0.000 1.174 19 L HN 0.729 nan 8.230 nan 0.000 0.438 20 Q N 2.851 122.639 119.800 -0.020 0.000 2.394 20 Q HA 0.584 4.924 4.340 0.000 0.000 0.273 20 Q C -0.278 175.713 176.000 -0.016 0.000 1.089 20 Q CA -0.891 54.903 55.803 -0.016 0.000 0.812 20 Q CB 2.930 31.663 28.738 -0.007 0.000 1.353 20 Q HN 0.414 nan 8.270 nan 0.000 0.438 21 R N 0.701 121.191 120.500 -0.017 0.000 3.923 21 R HA -0.215 4.125 4.340 0.000 0.000 0.400 21 R C 0.329 176.621 176.300 -0.013 0.000 0.241 21 R CA 1.757 57.847 56.100 -0.016 0.000 1.284 21 R CB -1.544 28.745 30.300 -0.018 0.000 1.006 21 R HN 0.846 nan 8.270 nan 0.000 0.559 22 D N 1.616 122.010 120.400 -0.009 0.000 2.363 22 D HA 0.190 4.830 4.640 0.000 0.000 0.220 22 D C 0.440 176.735 176.300 -0.008 0.000 0.994 22 D CA 0.981 54.980 54.000 -0.002 0.000 0.890 22 D CB -0.239 40.567 40.800 0.010 0.000 0.906 22 D HN 0.568 nan 8.370 nan 0.000 0.530 23 A N 1.373 124.180 122.820 -0.021 0.000 2.546 23 A HA 0.297 4.617 4.320 0.000 0.000 0.243 23 A C 0.547 178.102 177.584 -0.048 0.000 1.063 23 A CA 0.250 52.261 52.037 -0.043 0.000 0.757 23 A CB 0.310 19.275 19.000 -0.058 0.000 0.991 23 A HN -0.073 nan 8.150 nan 0.000 0.503 24 R N 1.263 121.728 120.500 -0.059 0.000 2.764 24 R HA 0.525 4.865 4.340 0.000 0.000 0.270 24 R C -1.420 174.838 176.300 -0.070 0.000 1.014 24 R CA -0.695 55.376 56.100 -0.049 0.000 0.904 24 R CB 1.256 31.545 30.300 -0.019 0.000 1.236 24 R HN 0.658 nan 8.270 nan 0.000 0.466 25 I N 1.476 122.019 120.570 -0.045 0.000 2.339 25 I HA 0.190 4.360 4.170 0.000 0.000 0.290 25 I C 1.003 177.128 176.117 0.014 0.000 0.994 25 I CA -0.456 60.826 61.300 -0.029 0.000 1.191 25 I CB 1.787 39.790 38.000 0.005 0.000 1.343 25 I HN 0.651 nan 8.210 nan 0.000 0.458 26 S N 3.375 119.088 115.700 0.022 0.000 2.624 26 S HA 0.124 4.594 4.470 0.000 0.000 0.263 26 S C 1.302 175.935 174.600 0.055 0.000 1.287 26 S CA -0.121 58.100 58.200 0.035 0.000 0.990 26 S CB 1.335 64.555 63.200 0.033 0.000 0.950 26 S HN 0.729 nan 8.310 nan 0.000 0.561 27 S N 1.012 116.743 115.700 0.050 0.000 2.399 27 S HA -0.176 4.294 4.470 0.000 0.000 0.231 27 S C 1.290 175.930 174.600 0.067 0.000 1.022 27 S CA 0.916 59.151 58.200 0.058 0.000 0.983 27 S CB -1.001 62.226 63.200 0.046 0.000 0.803 27 S HN 0.912 nan 8.310 nan 0.000 0.480 28 N N 1.081 119.817 118.700 0.061 0.000 2.375 28 N HA 0.187 4.927 4.740 0.000 0.000 0.220 28 N C 0.718 176.274 175.510 0.076 0.000 1.170 28 N CA 0.810 53.898 53.050 0.063 0.000 0.833 28 N CB -0.289 38.228 38.487 0.050 0.000 1.069 28 N HN 0.665 nan 8.380 nan 0.000 0.479 29 S N -1.490 114.266 115.700 0.093 0.000 3.084 29 S HA -0.180 4.290 4.470 0.000 0.000 0.277 29 S C 0.216 174.924 174.600 0.180 0.000 1.295 29 S CA 0.971 59.241 58.200 0.116 0.000 1.170 29 S CB -2.486 nan 63.200 nan 0.000 1.412 29 S HN 0.921 nan 8.310 nan 0.000 0.669 30 V N -0.862 119.135 119.914 0.139 0.000 2.612 30 V HA 0.907 5.027 4.120 0.000 0.000 0.301 30 V C 0.289 176.404 176.094 0.035 0.000 1.046 30 V CA -0.983 61.408 62.300 0.152 0.000 0.946 30 V CB 1.707 33.584 31.823 0.091 0.000 1.003 30 V HN 1.201 nan 8.190 nan 0.000 0.459 31 L N 4.163 125.322 121.223 -0.106 0.000 2.295 31 L HA 0.475 4.815 4.340 0.000 0.000 0.288 31 L C 0.254 176.995 176.870 -0.215 0.000 1.079 31 L CA 0.428 55.039 54.840 -0.380 0.000 0.830 31 L CB 0.002 41.487 42.059 -0.957 0.000 1.200 31 L HN 0.840 nan 8.230 nan 0.000 0.438 32 E N 5.815 125.937 120.200 -0.130 0.000 2.046 32 E HA 0.128 4.478 4.350 0.000 0.000 0.279 32 E C 0.738 177.300 176.600 -0.063 0.000 0.989 32 E CA -0.199 56.164 56.400 -0.063 0.000 0.798 32 E CB 1.078 30.765 29.700 -0.022 0.000 1.086 32 E HN 0.742 nan 8.360 nan 0.000 0.399 33 L N 1.804 122.997 121.223 -0.050 0.000 2.093 33 L HA -0.069 4.271 4.340 0.000 0.000 0.208 33 L C 1.324 178.207 176.870 0.021 0.000 1.085 33 L CA 1.039 55.858 54.840 -0.035 0.000 0.755 33 L CB -0.414 41.621 42.059 -0.040 0.000 0.904 33 L HN 0.485 nan 8.230 nan 0.000 0.435 34 T N -2.729 111.877 114.554 0.087 0.000 2.932 34 T HA 0.343 4.693 4.350 0.000 0.000 0.289 34 T C -0.368 174.381 174.700 0.082 0.000 1.039 34 T CA -0.958 61.209 62.100 0.112 0.000 1.024 34 T CB 2.396 71.412 68.868 0.245 0.000 1.090 34 T HN -0.128 nan 8.240 nan 0.000 0.496 35 K N 0.761 121.207 120.400 0.077 0.000 2.484 35 K HA 0.352 4.672 4.320 0.000 0.000 0.280 35 K C -0.728 175.917 176.600 0.075 0.000 1.013 35 K CA -0.315 56.012 56.287 0.067 0.000 1.029 35 K CB 0.062 32.604 32.500 0.070 0.000 0.902 35 K HN 0.596 nan 8.250 nan 0.000 0.481 36 V N 6.113 126.061 119.914 0.057 0.000 2.488 36 V HA 0.495 4.615 4.120 0.000 0.000 0.293 36 V C -1.357 174.766 176.094 0.048 0.000 1.027 36 V CA -0.620 61.712 62.300 0.053 0.000 0.862 36 V CB 1.595 33.438 31.823 0.032 0.000 1.008 36 V HN 0.574 nan 8.190 nan 0.000 0.428 37 V N 3.191 123.140 119.914 0.057 0.000 2.384 37 V HA 0.629 4.749 4.120 0.000 0.000 0.287 37 V C 0.269 176.391 176.094 0.046 0.000 1.020 37 V CA 0.096 62.425 62.300 0.049 0.000 0.850 37 V CB 0.638 32.493 31.823 0.053 0.000 0.987 37 V HN 1.093 nan 8.190 nan 0.000 0.436 38 N N 3.729 122.451 118.700 0.036 0.000 2.738 38 N HA -0.177 4.563 4.740 0.000 0.000 0.249 38 N C 1.052 176.581 175.510 0.032 0.000 1.047 38 N CA 0.575 53.644 53.050 0.032 0.000 0.707 38 N CB -1.144 37.362 38.487 0.032 0.000 0.937 38 N HN 1.935 nan 8.380 nan 0.000 0.545 39 G N -1.844 106.972 108.800 0.028 0.000 2.155 39 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 39 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 39 G C -0.014 174.898 174.900 0.020 0.000 0.983 39 G CA 0.485 45.597 45.100 0.019 0.000 0.676 39 G HN 0.488 nan 8.290 nan 0.000 0.528 40 V N 1.665 121.606 119.914 0.046 0.000 2.531 40 V HA 0.563 4.683 4.120 0.000 0.000 0.301 40 V C -1.858 174.292 176.094 0.094 0.000 1.034 40 V CA -1.779 60.567 62.300 0.077 0.000 0.865 40 V CB 2.393 34.300 31.823 0.140 0.000 0.995 40 V HN 0.165 nan 8.190 nan 0.000 0.424 41 P HA 0.261 nan 4.420 nan 0.000 0.275 41 P C -0.307 177.108 177.300 0.192 0.000 1.227 41 P CA 0.153 63.315 63.100 0.104 0.000 0.781 41 P CB 1.219 32.942 31.700 0.038 0.000 0.906 42 T N 0.091 114.758 114.554 0.188 0.000 2.950 42 T HA 0.603 4.953 4.350 0.000 0.000 0.288 42 T C 0.135 175.039 174.700 0.340 0.000 1.035 42 T CA -0.737 61.514 62.100 0.251 0.000 1.028 42 T CB 0.951 69.961 68.868 0.235 0.000 1.109 42 T HN 0.517 nan 8.240 nan 0.000 0.514 43 W N 1.350 122.684 121.300 0.057 0.000 2.030 43 W HA 0.487 5.147 4.660 0.000 0.000 0.412 43 W C 0.378 176.914 176.519 0.028 0.000 1.715 43 W CA -1.258 56.112 57.345 0.042 0.000 1.895 43 W CB -1.413 28.059 29.460 0.019 0.000 1.381 43 W HN 0.897 nan 8.180 nan 0.000 0.717 44 N N -0.169 118.390 118.700 -0.235 0.000 2.735 44 N HA -0.240 4.500 4.740 0.000 0.000 0.248 44 N C -1.229 174.194 175.510 -0.144 0.000 1.083 44 N CA 1.245 54.057 53.050 -0.396 0.000 0.703 44 N CB -1.347 36.667 38.487 -0.789 0.000 1.005 44 N HN 0.694 nan 8.380 nan 0.000 0.550 45 S N -0.826 114.858 115.700 -0.027 0.000 2.513 45 S HA 0.832 5.303 4.470 0.000 0.000 0.299 45 S C -0.755 173.854 174.600 0.014 0.000 1.087 45 S CA 0.117 58.324 58.200 0.013 0.000 1.012 45 S CB 1.487 64.730 63.200 0.071 0.000 1.044 45 S HN 0.249 nan 8.310 nan 0.000 0.485 46 T N 2.414 116.969 114.554 0.001 0.000 2.993 46 T HA 0.737 5.088 4.350 0.000 0.000 0.312 46 T C -0.398 174.297 174.700 -0.008 0.000 1.115 46 T CA -0.713 61.384 62.100 -0.006 0.000 1.027 46 T CB 1.567 70.423 68.868 -0.021 0.000 1.116 46 T HN 0.926 nan 8.240 nan 0.000 0.464 47 G N 1.771 110.564 108.800 -0.012 0.000 2.718 47 G HA2 0.753 4.713 3.960 0.000 0.000 0.295 47 G HA3 0.753 4.713 3.960 0.000 0.000 0.295 47 G C -1.724 173.169 174.900 -0.012 0.000 1.421 47 G CA -0.956 44.136 45.100 -0.014 0.000 0.902 47 G HN 0.661 nan 8.290 nan 0.000 0.501 48 R N -0.649 119.851 120.500 -0.001 0.000 2.808 48 R HA 0.838 5.178 4.340 0.000 0.000 0.272 48 R C -0.996 175.316 176.300 0.021 0.000 0.995 48 R CA -0.923 55.202 56.100 0.042 0.000 0.917 48 R CB 2.614 32.962 30.300 0.080 0.000 1.217 48 R HN 0.881 nan 8.270 nan 0.000 0.471 49 A N 2.305 125.151 122.820 0.044 0.000 2.414 49 A HA 0.544 4.864 4.320 0.000 0.000 0.286 49 A C -1.379 176.220 177.584 0.026 0.000 1.073 49 A CA -0.664 51.373 52.037 -0.000 0.000 0.727 49 A CB 1.007 19.960 19.000 -0.079 0.000 1.215 49 A HN 0.339 nan 8.150 nan 0.000 0.430 50 L N 1.921 123.159 121.223 0.025 0.000 2.334 50 L HA 0.401 4.741 4.340 0.000 0.000 0.273 50 L C -0.261 176.678 176.870 0.115 0.000 1.013 50 L CA -0.623 54.224 54.840 0.011 0.000 0.816 50 L CB 1.298 43.330 42.059 -0.045 0.000 1.278 50 L HN 0.815 nan 8.230 nan 0.000 0.431 51 Y N 1.529 121.859 120.300 0.050 0.000 2.544 51 Y HA 0.185 4.735 4.550 0.000 0.000 0.330 51 Y C 1.246 177.080 175.900 -0.109 0.000 1.136 51 Y CA 0.127 58.194 58.100 -0.055 0.000 1.417 51 Y CB 1.282 39.566 38.460 -0.293 0.000 1.229 51 Y HN 0.771 nan 8.280 nan 0.000 0.532 52 A N 6.025 128.490 122.820 -0.591 0.000 1.948 52 A HA -0.153 4.167 4.320 0.000 0.000 0.220 52 A C 0.954 178.229 177.584 -0.514 0.000 1.177 52 A CA 1.380 53.131 52.037 -0.477 0.000 0.636 52 A CB -0.486 18.287 19.000 -0.379 0.000 0.815 52 A HN 0.729 nan 8.150 nan 0.000 0.449 53 K N 0.483 120.363 120.400 -0.867 0.000 2.110 53 K HA 0.405 4.725 4.320 0.000 0.000 0.263 53 K C -2.784 173.726 176.600 -0.151 0.000 0.975 53 K CA -2.161 53.874 56.287 -0.420 0.000 0.895 53 K CB 0.922 33.233 32.500 -0.316 0.000 1.060 53 K HN 0.157 nan 8.250 nan 0.000 0.448 54 P HA 0.055 nan 4.420 nan 0.000 0.278 54 P C -0.681 176.639 177.300 0.032 0.000 1.238 54 P CA -0.501 62.583 63.100 -0.028 0.000 0.794 54 P CB 1.107 32.777 31.700 -0.051 0.000 0.955 55 V N 0.420 120.351 119.914 0.029 0.000 2.628 55 V HA 0.450 4.570 4.120 0.000 0.000 0.306 55 V C -0.382 175.742 176.094 0.049 0.000 1.045 55 V CA -1.002 61.338 62.300 0.066 0.000 0.905 55 V CB 1.661 33.526 31.823 0.069 0.000 0.997 55 V HN 0.542 nan 8.190 nan 0.000 0.436 56 Q N 2.759 122.599 119.800 0.067 0.000 2.349 56 Q HA 0.446 4.786 4.340 0.000 0.000 0.254 56 Q C 0.522 176.594 176.000 0.120 0.000 0.980 56 Q CA -0.195 55.633 55.803 0.042 0.000 0.924 56 Q CB 1.740 30.490 28.738 0.019 0.000 1.209 56 Q HN 1.065 nan 8.270 nan 0.000 0.445 57 V N 2.739 122.746 119.914 0.155 0.000 3.354 57 V HA 0.289 4.409 4.120 0.000 0.000 0.258 57 V C 0.149 176.510 176.094 0.445 0.000 1.159 57 V CA -0.048 62.436 62.300 0.305 0.000 1.125 57 V CB -0.769 31.258 31.823 0.339 0.000 0.774 57 V HN 0.711 nan 8.190 nan 0.000 0.464 58 W N -1.127 120.235 121.300 0.102 0.000 3.153 58 W HA 0.634 5.294 4.660 0.000 0.000 0.316 58 W C -2.436 174.125 176.519 0.070 0.000 1.255 58 W CA -0.991 56.410 57.345 0.093 0.000 1.192 58 W CB 1.191 30.707 29.460 0.094 0.000 1.400 58 W HN -0.032 nan 8.180 nan 0.000 0.568 59 D N 1.318 121.883 120.400 0.275 0.000 2.408 59 D HA 0.260 4.900 4.640 0.000 0.000 0.243 59 D C 1.185 177.599 176.300 0.189 0.000 1.075 59 D CA -0.162 53.886 54.000 0.079 0.000 0.832 59 D CB 2.220 43.076 40.800 0.093 0.000 1.162 59 D HN 0.372 nan 8.370 nan 0.000 0.515 60 S N 1.763 117.466 115.700 0.005 0.000 2.453 60 S HA -0.112 4.358 4.470 0.000 0.000 0.231 60 S C 1.524 176.200 174.600 0.127 0.000 1.005 60 S CA 0.928 59.216 58.200 0.147 0.000 0.949 60 S CB -0.079 63.122 63.200 0.002 0.000 0.774 60 S HN 0.457 nan 8.310 nan 0.000 0.510 61 T N 2.498 117.095 114.554 0.072 0.000 2.770 61 T HA -0.044 4.306 4.350 0.000 0.000 0.263 61 T C 2.211 176.958 174.700 0.079 0.000 1.039 61 T CA 1.894 64.031 62.100 0.061 0.000 1.142 61 T CB -0.693 68.197 68.868 0.036 0.000 0.868 61 T HN 0.846 nan 8.240 nan 0.000 0.435 62 T N -1.648 112.963 114.554 0.095 0.000 3.044 62 T HA 0.404 4.754 4.350 0.000 0.000 0.255 62 T C 1.940 176.711 174.700 0.119 0.000 1.073 62 T CA 0.955 63.111 62.100 0.094 0.000 1.125 62 T CB -0.040 68.880 68.868 0.087 0.000 0.908 62 T HN 0.515 nan 8.240 nan 0.000 0.480 63 G N 1.676 110.585 108.800 0.181 0.000 2.199 63 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 63 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 63 G C -0.050 174.963 174.900 0.188 0.000 0.982 63 G CA -0.028 45.191 45.100 0.200 0.000 0.632 63 G HN 0.683 nan 8.290 nan 0.000 0.529 64 N N -0.109 118.701 118.700 0.184 0.000 2.492 64 N HA 0.401 5.141 4.740 0.000 0.000 0.260 64 N C -0.061 175.595 175.510 0.244 0.000 1.215 64 N CA 0.118 53.269 53.050 0.168 0.000 0.923 64 N CB 1.296 39.866 38.487 0.137 0.000 1.092 64 N HN 0.116 nan 8.380 nan 0.000 0.448 65 V N 1.277 121.314 119.914 0.205 0.000 2.581 65 V HA 0.552 4.672 4.120 0.000 0.000 0.303 65 V C 0.229 176.482 176.094 0.266 0.000 1.041 65 V CA -0.875 61.585 62.300 0.267 0.000 0.907 65 V CB 1.549 33.492 31.823 0.200 0.000 0.994 65 V HN 0.753 nan 8.190 nan 0.000 0.442 66 A N 3.025 126.042 122.820 0.328 0.000 2.322 66 A HA 0.713 5.033 4.320 0.000 0.000 0.269 66 A C 0.275 178.085 177.584 0.376 0.000 1.094 66 A CA -0.186 52.038 52.037 0.310 0.000 0.807 66 A CB 0.531 19.726 19.000 0.325 0.000 1.047 66 A HN 0.755 nan 8.150 nan 0.000 0.487 67 S N -0.114 115.743 115.700 0.262 0.000 2.549 67 S HA 0.814 5.284 4.470 0.000 0.000 0.297 67 S C -0.786 173.949 174.600 0.225 0.000 1.115 67 S CA -0.273 58.033 58.200 0.176 0.000 1.059 67 S CB 0.832 64.043 63.200 0.019 0.000 1.046 67 S HN 0.858 nan 8.310 nan 0.000 0.506 68 F N -0.228 119.768 119.950 0.076 0.000 2.686 68 F HA 0.806 5.333 4.527 0.000 0.000 0.311 68 F C -0.956 174.733 175.800 -0.185 0.000 1.128 68 F CA -0.984 56.935 58.000 -0.134 0.000 0.946 68 F CB 1.311 40.198 39.000 -0.188 0.000 1.336 68 F HN 0.533 nan 8.300 nan 0.000 0.457 69 E N 0.657 120.810 120.200 -0.077 0.000 2.308 69 E HA 0.545 4.895 4.350 0.000 0.000 0.275 69 E C -1.948 174.537 176.600 -0.192 0.000 0.890 69 E CA -0.666 55.661 56.400 -0.121 0.000 0.754 69 E CB 2.474 32.078 29.700 -0.159 0.000 1.207 69 E HN 0.922 nan 8.360 nan 0.000 0.426 70 T N 3.187 117.718 114.554 -0.039 0.000 2.952 70 T HA 0.553 4.903 4.350 0.000 0.000 0.305 70 T C -1.436 173.351 174.700 0.146 0.000 1.064 70 T CA -0.563 61.572 62.100 0.059 0.000 1.008 70 T CB 0.877 69.873 68.868 0.212 0.000 1.078 70 T HN 0.462 nan 8.240 nan 0.000 0.459 71 R N 2.829 123.477 120.500 0.246 0.000 2.686 71 R HA 0.803 5.143 4.340 0.000 0.000 0.286 71 R C -1.296 175.299 176.300 0.491 0.000 0.969 71 R CA -0.777 55.437 56.100 0.189 0.000 0.898 71 R CB 1.748 32.076 30.300 0.046 0.000 1.183 71 R HN 0.634 nan 8.270 nan 0.000 0.456 72 F N -2.055 118.034 119.950 0.233 0.000 2.713 72 F HA 0.635 5.162 4.527 0.000 0.000 0.311 72 F C -1.194 174.663 175.800 0.095 0.000 1.141 72 F CA -0.984 57.178 58.000 0.271 0.000 0.939 72 F CB 1.706 40.936 39.000 0.383 0.000 1.325 72 F HN 0.206 nan 8.300 nan 0.000 0.453 73 S N 1.512 117.362 115.700 0.250 0.000 2.482 73 S HA 0.832 5.302 4.470 0.000 0.000 0.303 73 S C -1.258 173.444 174.600 0.169 0.000 1.091 73 S CA -0.582 57.628 58.200 0.016 0.000 1.057 73 S CB 1.430 64.625 63.200 -0.008 0.000 1.031 73 S HN 0.727 nan 8.310 nan 0.000 0.485 74 F N -0.137 119.809 119.950 -0.007 0.000 2.650 74 F HA 0.908 5.435 4.527 0.000 0.000 0.320 74 F C -0.494 175.304 175.800 -0.003 0.000 1.091 74 F CA -1.143 56.857 58.000 -0.001 0.000 0.962 74 F CB 1.300 40.298 39.000 -0.003 0.000 1.363 74 F HN 0.437 nan 8.300 nan 0.000 0.482 75 S N 1.176 117.142 115.700 0.443 0.000 2.575 75 S HA 0.753 5.223 4.470 0.000 0.000 0.278 75 S C -1.596 173.189 174.600 0.309 0.000 1.139 75 S CA -0.542 57.840 58.200 0.302 0.000 0.954 75 S CB 0.850 64.129 63.200 0.132 0.000 1.054 75 S HN 0.689 nan 8.310 nan 0.000 0.483 76 I N 4.249 124.999 120.570 0.301 0.000 2.410 76 I HA 0.479 4.649 4.170 0.000 0.000 0.286 76 I C 0.029 176.187 176.117 0.069 0.000 1.009 76 I CA -0.573 60.816 61.300 0.149 0.000 1.111 76 I CB 1.666 39.799 38.000 0.222 0.000 1.262 76 I HN 0.490 nan 8.210 nan 0.000 0.443 77 R N 5.727 126.214 120.500 -0.021 0.000 2.338 77 R HA 0.433 4.773 4.340 0.000 0.000 0.317 77 R C -0.872 175.364 176.300 -0.106 0.000 0.968 77 R CA -0.492 55.576 56.100 -0.052 0.000 0.849 77 R CB 1.135 31.395 30.300 -0.066 0.000 1.128 77 R HN 0.565 nan 8.270 nan 0.000 0.448 78 Q N 5.291 125.028 119.800 -0.104 0.000 2.506 78 Q HA 0.218 4.558 4.340 0.000 0.000 0.242 78 Q C -1.898 173.963 176.000 -0.233 0.000 1.060 78 Q CA -1.883 53.840 55.803 -0.134 0.000 0.826 78 Q CB 2.019 30.730 28.738 -0.046 0.000 1.169 78 Q HN 0.510 nan 8.270 nan 0.000 0.521 79 P HA -0.101 nan 4.420 nan 0.000 0.217 79 P C -0.455 176.466 177.300 -0.631 0.000 1.151 79 P CA 1.033 63.695 63.100 -0.730 0.000 0.828 79 P CB 0.309 31.204 31.700 -1.341 0.000 0.788 80 F N 0.050 119.992 119.950 -0.013 0.000 2.311 80 F HA 0.349 4.876 4.527 0.000 0.000 0.371 80 F C -1.324 174.467 175.800 -0.015 0.000 1.083 80 F CA -3.037 54.949 58.000 -0.024 0.000 1.113 80 F CB 0.256 39.232 39.000 -0.040 0.000 1.349 80 F HN -0.086 nan 8.300 nan 0.000 0.470 81 P HA -0.141 nan 4.420 nan 0.000 0.216 81 P C 0.619 177.956 177.300 0.061 0.000 1.150 81 P CA 1.131 64.269 63.100 0.064 0.000 0.837 81 P CB 0.148 31.869 31.700 0.035 0.000 0.786 82 R N 1.213 121.742 120.500 0.048 0.000 2.474 82 R HA 0.415 4.755 4.340 0.000 0.000 0.295 82 R C -1.914 174.344 176.300 -0.070 0.000 0.980 82 R CA -1.633 54.461 56.100 -0.010 0.000 0.934 82 R CB -0.797 29.492 30.300 -0.018 0.000 1.101 82 R HN 0.168 nan 8.270 nan 0.000 0.469 83 P HA 0.047 nan 4.420 nan 0.000 0.239 83 P C -0.666 176.541 177.300 -0.154 0.000 1.188 83 P CA 0.815 63.773 63.100 -0.236 0.000 0.794 83 P CB 0.155 31.630 31.700 -0.375 0.000 0.937 84 H N -3.001 116.147 119.070 0.131 0.000 3.143 84 H HA 0.352 4.908 4.556 0.000 0.000 0.303 84 H C -3.436 172.021 175.328 0.215 0.000 1.109 84 H CA -1.921 54.237 56.048 0.182 0.000 1.494 84 H CB 0.168 30.096 29.762 0.278 0.000 2.132 84 H HN -0.204 nan 8.280 nan 0.000 0.433 85 P HA 0.506 nan 4.420 nan 0.000 0.274 85 P C -0.741 176.759 177.300 0.334 0.000 1.246 85 P CA -0.055 63.208 63.100 0.271 0.000 0.795 85 P CB 0.987 32.790 31.700 0.172 0.000 1.006 86 A N 0.671 123.646 122.820 0.258 0.000 2.608 86 A HA 0.474 4.794 4.320 0.000 0.000 0.292 86 A C -0.660 177.085 177.584 0.267 0.000 1.066 86 A CA -0.282 51.888 52.037 0.222 0.000 0.676 86 A CB 0.765 19.748 19.000 -0.028 0.000 1.277 86 A HN 0.432 nan 8.150 nan 0.000 0.413 87 D N -0.654 119.928 120.400 0.304 0.000 2.473 87 D HA 0.454 5.094 4.640 0.000 0.000 0.230 87 D C 0.707 177.259 176.300 0.420 0.000 1.097 87 D CA 1.443 55.598 54.000 0.259 0.000 0.861 87 D CB 1.050 41.897 40.800 0.078 0.000 1.114 87 D HN 1.396 nan 8.370 nan 0.000 0.500 88 G N -0.030 109.025 108.800 0.424 0.000 2.347 88 G HA2 0.315 4.275 3.960 0.000 0.000 0.341 88 G HA3 0.315 4.275 3.960 0.000 0.000 0.341 88 G C -1.971 172.865 174.900 -0.108 0.000 1.287 88 G CA -0.602 44.695 45.100 0.330 0.000 0.984 88 G HN 0.329 nan 8.290 nan 0.000 0.526 89 L N -2.063 119.071 121.223 -0.148 0.000 2.409 89 L HA 1.016 5.356 4.340 0.000 0.000 0.255 89 L C 0.069 176.825 176.870 -0.189 0.000 1.027 89 L CA -1.063 53.632 54.840 -0.242 0.000 0.834 89 L CB 1.706 43.645 42.059 -0.200 0.000 1.426 89 L HN 2.091 nan 8.230 nan 0.000 0.411 90 V N -1.325 118.519 119.914 -0.116 0.000 3.159 90 V HA 0.730 4.850 4.120 0.000 0.000 0.308 90 V C -1.415 174.801 176.094 0.203 0.000 1.190 90 V CA -0.628 61.672 62.300 0.000 0.000 1.037 90 V CB 1.972 33.639 31.823 -0.260 0.000 1.060 90 V HN 1.005 nan 8.190 nan 0.000 0.437 91 F N 4.771 124.792 119.950 0.118 0.000 2.436 91 F HA 0.919 5.447 4.527 0.000 0.000 0.340 91 F C -0.904 174.932 175.800 0.059 0.000 1.113 91 F CA -1.355 56.568 58.000 -0.129 0.000 1.022 91 F CB 1.568 40.542 39.000 -0.042 0.000 1.128 91 F HN 0.783 nan 8.300 nan 0.000 0.466 92 F N 4.973 124.298 119.950 -1.042 0.000 2.643 92 F HA 0.828 5.355 4.527 0.000 0.000 0.314 92 F C -2.021 173.382 175.800 -0.662 0.000 1.096 92 F CA -1.886 55.751 58.000 -0.605 0.000 0.953 92 F CB 1.199 39.996 39.000 -0.338 0.000 1.345 92 F HN 0.280 nan 8.300 nan 0.000 0.468 93 I N 2.078 122.532 120.570 -0.195 0.000 2.466 93 I HA 0.794 4.964 4.170 0.000 0.000 0.289 93 I C -0.539 175.669 176.117 0.151 0.000 1.026 93 I CA -0.830 60.359 61.300 -0.186 0.000 1.078 93 I CB 1.601 39.568 38.000 -0.055 0.000 1.249 93 I HN 1.050 nan 8.210 nan 0.000 0.429 94 A N 6.966 129.839 122.820 0.089 0.000 2.583 94 A HA 0.910 5.230 4.320 0.000 0.000 0.289 94 A C -2.973 174.630 177.584 0.033 0.000 1.151 94 A CA -1.672 50.485 52.037 0.199 0.000 0.695 94 A CB 1.582 20.776 19.000 0.325 0.000 1.290 94 A HN 0.360 nan 8.150 nan 0.000 0.419 95 P HA 0.253 nan 4.420 nan 0.000 0.269 95 P C -2.475 174.759 177.300 -0.110 0.000 1.215 95 P CA -0.676 62.397 63.100 -0.045 0.000 0.780 95 P CB -0.024 31.653 31.700 -0.038 0.000 0.898 96 P HA 0.010 nan 4.420 nan 0.000 0.272 96 P C -0.586 176.646 177.300 -0.113 0.000 1.230 96 P CA -0.015 63.025 63.100 -0.100 0.000 0.788 96 P CB 0.123 31.774 31.700 -0.081 0.000 0.949 97 N N -2.049 116.587 118.700 -0.108 0.000 2.738 97 N HA -0.126 4.614 4.740 0.000 0.000 0.249 97 N C -0.099 175.335 175.510 -0.127 0.000 1.047 97 N CA 0.450 53.440 53.050 -0.099 0.000 0.707 97 N CB -1.602 36.838 38.487 -0.077 0.000 0.937 97 N HN 0.663 nan 8.380 nan 0.000 0.545 98 T N -3.222 111.221 114.554 -0.184 0.000 2.944 98 T HA 0.560 4.910 4.350 0.000 0.000 0.284 98 T C 0.008 174.633 174.700 -0.125 0.000 1.010 98 T CA -0.669 61.271 62.100 -0.267 0.000 1.025 98 T CB 2.526 70.949 68.868 -0.742 0.000 1.079 98 T HN 0.109 nan 8.240 nan 0.000 0.516 99 Q N -0.007 119.766 119.800 -0.045 0.000 2.297 99 Q HA 0.503 4.843 4.340 0.000 0.000 0.268 99 Q C -0.535 175.490 176.000 0.042 0.000 1.045 99 Q CA -0.434 55.368 55.803 -0.000 0.000 0.861 99 Q CB 1.507 30.246 28.738 0.003 0.000 1.344 99 Q HN 0.842 nan 8.270 nan 0.000 0.452 100 T N 1.492 116.051 114.554 0.009 0.000 2.908 100 T HA 0.321 4.671 4.350 0.000 0.000 0.301 100 T C 0.327 175.019 174.700 -0.014 0.000 1.019 100 T CA 0.478 62.573 62.100 -0.008 0.000 1.152 100 T CB 0.230 69.084 68.868 -0.024 0.000 0.966 100 T HN 0.681 nan 8.240 nan 0.000 0.540 101 G N 1.900 110.676 108.800 -0.040 0.000 2.531 101 G HA2 0.417 4.377 3.960 0.000 0.000 0.253 101 G HA3 0.417 4.377 3.960 0.000 0.000 0.253 101 G C -0.113 174.738 174.900 -0.082 0.000 1.439 101 G CA -0.549 44.491 45.100 -0.099 0.000 1.056 101 G HN 0.663 nan 8.290 nan 0.000 0.555 102 E N -1.101 119.039 120.200 -0.101 0.000 2.398 102 E HA 0.429 4.779 4.350 0.000 0.000 0.263 102 E C 0.977 177.619 176.600 0.070 0.000 1.046 102 E CA 0.732 57.118 56.400 -0.023 0.000 0.908 102 E CB 0.688 30.352 29.700 -0.059 0.000 0.963 102 E HN 0.505 nan 8.360 nan 0.000 0.431 103 G N 1.725 110.556 108.800 0.053 0.000 2.666 103 G HA2 0.473 4.433 3.960 0.000 0.000 0.207 103 G HA3 0.473 4.433 3.960 0.000 0.000 0.207 103 G C 0.611 175.517 174.900 0.011 0.000 1.481 103 G CA -0.092 45.020 45.100 0.020 0.000 1.071 103 G HN 0.925 nan 8.290 nan 0.000 0.572 104 G N -0.701 108.058 108.800 -0.068 0.000 2.614 104 G HA2 0.010 3.971 3.960 0.000 0.000 0.303 104 G HA3 0.010 3.971 3.960 0.000 0.000 0.303 104 G C 1.479 176.205 174.900 -0.290 0.000 1.270 104 G CA 1.025 46.031 45.100 -0.158 0.000 0.988 104 G HN 1.774 nan 8.290 nan 0.000 0.551 105 G N -1.418 107.153 108.800 -0.382 0.000 2.586 105 G HA2 0.099 4.059 3.960 0.000 0.000 0.215 105 G HA3 0.099 4.059 3.960 0.000 0.000 0.215 105 G C 1.203 175.575 174.900 -0.880 0.000 1.128 105 G CA 1.679 46.450 45.100 -0.548 0.000 0.774 105 G HN 0.605 nan 8.290 nan 0.000 0.543 106 Y N -1.273 118.813 120.300 -0.356 0.000 2.466 106 Y HA 0.311 4.861 4.550 0.000 0.000 0.272 106 Y C 1.122 176.893 175.900 -0.215 0.000 1.169 106 Y CA -1.465 56.474 58.100 -0.268 0.000 1.285 106 Y CB -0.185 38.257 38.460 -0.029 0.000 1.078 106 Y HN 0.154 nan 8.280 nan 0.000 0.523 107 F N -0.941 119.042 119.950 0.055 0.000 2.945 107 F HA -0.325 4.202 4.527 0.000 0.000 0.334 107 F C 1.714 177.446 175.800 -0.113 0.000 0.683 107 F CA 1.077 59.044 58.000 -0.056 0.000 1.044 107 F CB -1.779 37.165 39.000 -0.093 0.000 1.478 107 F HN 0.158 nan 8.300 nan 0.000 0.324 108 G N 0.188 109.018 108.800 0.050 0.000 2.141 108 G HA2 -0.296 3.665 3.960 0.000 0.000 0.242 108 G HA3 -0.296 3.665 3.960 0.000 0.000 0.242 108 G C 0.710 175.517 174.900 -0.156 0.000 0.982 108 G CA 0.457 45.532 45.100 -0.043 0.000 0.662 108 G HN 1.086 nan 8.290 nan 0.000 0.527 109 I N -4.045 116.396 120.570 -0.215 0.000 4.187 109 I HA 0.557 4.727 4.170 0.000 0.000 0.326 109 I C 0.709 176.595 176.117 -0.384 0.000 1.302 109 I CA -0.545 60.486 61.300 -0.450 0.000 1.196 109 I CB 0.460 37.912 38.000 -0.914 0.000 1.095 109 I HN 0.053 nan 8.210 nan 0.000 0.411 110 Y N 3.408 123.507 120.300 -0.335 0.000 2.335 110 Y HA 0.438 4.989 4.550 0.000 0.000 0.339 110 Y C -0.493 175.175 175.900 -0.387 0.000 0.987 110 Y CA -1.173 56.743 58.100 -0.306 0.000 1.140 110 Y CB 0.805 39.188 38.460 -0.129 0.000 1.173 110 Y HN 0.116 nan 8.280 nan 0.000 0.486 111 N N 8.123 126.246 118.700 -0.961 0.000 2.564 111 N HA 0.269 5.009 4.740 0.000 0.000 0.248 111 N C -2.330 172.615 175.510 -0.942 0.000 0.986 111 N CA -2.082 50.518 53.050 -0.751 0.000 0.921 111 N CB 1.564 39.774 38.487 -0.462 0.000 1.136 111 N HN 0.397 nan 8.380 nan 0.000 0.509 112 P HA -0.170 nan 4.420 nan 0.000 0.216 112 P C 1.770 178.855 177.300 -0.359 0.000 1.150 112 P CA 1.153 63.885 63.100 -0.613 0.000 0.843 112 P CB 0.223 31.706 31.700 -0.361 0.000 0.787 113 L N -1.570 119.481 121.223 -0.287 0.000 1.976 113 L HA -0.014 4.326 4.340 0.000 0.000 0.209 113 L C 1.489 178.257 176.870 -0.171 0.000 1.071 113 L CA 2.410 57.140 54.840 -0.183 0.000 0.746 113 L CB -1.721 nan 42.059 nan 0.000 0.890 113 L HN 0.007 nan 8.230 nan 0.000 0.432 114 S N 0.607 116.191 115.700 -0.194 0.000 2.252 114 S HA 0.534 5.004 4.470 0.000 0.000 0.187 114 S C -2.779 171.704 174.600 -0.195 0.000 1.587 114 S CA -1.008 57.109 58.200 -0.137 0.000 1.215 114 S CB 0.693 63.856 63.200 -0.063 0.000 1.085 114 S HN 0.487 nan 8.310 nan 0.000 0.466 115 P HA 0.251 nan 4.420 nan 0.000 0.271 115 P C -0.907 176.316 177.300 -0.128 0.000 1.220 115 P CA -0.235 62.657 63.100 -0.348 0.000 0.768 115 P CB 0.028 31.557 31.700 -0.285 0.000 0.848 116 Y N 2.917 123.224 120.300 0.012 0.000 2.509 116 Y HA 0.745 5.295 4.550 0.000 0.000 0.341 116 Y C -2.532 173.451 175.900 0.138 0.000 1.038 116 Y CA -3.894 54.243 58.100 0.063 0.000 1.089 116 Y CB -0.217 38.281 38.460 0.063 0.000 1.241 116 Y HN 0.250 nan 8.280 nan 0.000 0.468 117 P HA 0.291 nan 4.420 nan 0.000 0.272 117 P C -1.104 176.425 177.300 0.383 0.000 1.230 117 P CA 0.246 63.455 63.100 0.182 0.000 0.788 117 P CB 0.874 32.646 31.700 0.120 0.000 0.949 118 F N -1.463 118.611 119.950 0.206 0.000 2.746 118 F HA 0.536 5.064 4.527 0.000 0.000 0.311 118 F C -2.242 173.655 175.800 0.163 0.000 1.135 118 F CA -1.344 56.789 58.000 0.223 0.000 0.954 118 F CB 0.407 39.586 39.000 0.298 0.000 1.276 118 F HN 0.071 nan 8.300 nan 0.000 0.440 119 V N 2.216 122.420 119.914 0.483 0.000 2.540 119 V HA 0.969 5.089 4.120 0.000 0.000 0.302 119 V C -0.361 176.006 176.094 0.455 0.000 1.035 119 V CA -0.117 62.400 62.300 0.362 0.000 0.873 119 V CB 1.163 33.119 31.823 0.222 0.000 0.992 119 V HN 1.379 nan 8.190 nan 0.000 0.428 120 A N 4.025 127.108 122.820 0.437 0.000 2.572 120 A HA 0.887 5.207 4.320 0.000 0.000 0.295 120 A C -1.505 176.235 177.584 0.261 0.000 1.072 120 A CA -0.555 51.682 52.037 0.333 0.000 0.691 120 A CB 2.176 21.324 19.000 0.246 0.000 1.291 120 A HN 0.608 nan 8.150 nan 0.000 0.404 121 V N 2.378 122.441 119.914 0.248 0.000 2.357 121 V HA 0.424 4.544 4.120 0.000 0.000 0.284 121 V C -0.077 175.962 176.094 -0.092 0.000 1.018 121 V CA -0.323 62.044 62.300 0.112 0.000 0.841 121 V CB 1.110 33.069 31.823 0.226 0.000 0.991 121 V HN 1.001 nan 8.190 nan 0.000 0.437 122 E N 4.104 124.149 120.200 -0.259 0.000 2.212 122 E HA 0.659 5.009 4.350 0.000 0.000 0.270 122 E C -1.554 174.674 176.600 -0.618 0.000 0.956 122 E CA -0.746 55.410 56.400 -0.408 0.000 0.825 122 E CB 1.802 31.286 29.700 -0.359 0.000 1.167 122 E HN 0.410 nan 8.360 nan 0.000 0.400 123 F N 1.333 121.235 119.950 -0.081 0.000 2.564 123 F HA 0.206 4.733 4.527 0.000 0.000 0.361 123 F C -0.257 175.581 175.800 0.062 0.000 1.161 123 F CA -0.919 57.142 58.000 0.100 0.000 1.198 123 F CB 1.079 40.093 39.000 0.024 0.000 1.424 123 F HN 0.438 nan 8.300 nan 0.000 0.517 124 D N 1.442 121.875 120.400 0.054 0.000 2.343 124 D HA 0.102 4.742 4.640 0.000 0.000 0.255 124 D C 1.085 177.363 176.300 -0.037 0.000 1.187 124 D CA 0.354 54.366 54.000 0.020 0.000 0.875 124 D CB 1.485 42.128 40.800 -0.262 0.000 1.136 124 D HN 0.564 nan 8.370 nan 0.000 0.469 125 T N 0.848 115.491 114.554 0.148 0.000 3.001 125 T HA 0.160 4.510 4.350 0.000 0.000 0.251 125 T C 0.416 175.201 174.700 0.142 0.000 1.040 125 T CA -0.411 61.758 62.100 0.115 0.000 0.985 125 T CB 0.041 69.031 68.868 0.204 0.000 1.011 125 T HN 0.229 nan 8.240 nan 0.000 0.509 126 F N 2.226 122.180 119.950 0.006 0.000 2.507 126 F HA 0.614 5.141 4.527 0.000 0.000 0.325 126 F C -0.053 175.677 175.800 -0.116 0.000 1.116 126 F CA -1.755 56.208 58.000 -0.061 0.000 0.930 126 F CB 1.740 40.689 39.000 -0.085 0.000 1.146 126 F HN -0.155 nan 8.300 nan 0.000 0.447 127 R N 5.283 125.172 120.500 -1.019 0.000 2.308 127 R HA 0.264 4.604 4.340 0.000 0.000 0.325 127 R C -0.660 175.093 176.300 -0.912 0.000 1.161 127 R CA -0.098 55.557 56.100 -0.742 0.000 1.022 127 R CB -0.295 29.688 30.300 -0.529 0.000 1.091 127 R HN 0.815 nan 8.270 nan 0.000 0.497 128 N N 0.038 118.325 118.700 -0.688 0.000 2.327 128 N HA 0.001 4.741 4.740 0.000 0.000 0.257 128 N C 1.255 176.282 175.510 -0.805 0.000 1.281 128 N CA 0.206 52.732 53.050 -0.873 0.000 0.942 128 N CB 0.845 38.275 38.487 -1.762 0.000 1.199 128 N HN 0.531 nan 8.380 nan 0.000 0.532 129 T N -2.616 111.515 114.554 -0.705 0.000 2.881 129 T HA -0.164 4.186 4.350 0.000 0.000 0.270 129 T C 1.237 175.825 174.700 -0.186 0.000 1.068 129 T CA 1.164 63.071 62.100 -0.322 0.000 1.131 129 T CB -0.461 68.334 68.868 -0.121 0.000 0.871 129 T HN 0.792 nan 8.240 nan 0.000 0.479 130 W N 1.207 122.482 121.300 -0.042 0.000 3.290 130 W HA 0.519 5.179 4.660 0.000 0.000 0.287 130 W C -0.682 175.817 176.519 -0.034 0.000 1.288 130 W CA -1.229 56.095 57.345 -0.035 0.000 1.725 130 W CB -0.190 29.250 29.460 -0.033 0.000 1.103 130 W HN -0.088 nan 8.180 nan 0.000 0.670 131 D N 2.483 122.769 120.400 -0.189 0.000 2.229 131 D HA 0.282 4.922 4.640 0.000 0.000 0.249 131 D C -1.878 174.360 176.300 -0.104 0.000 1.027 131 D CA -1.578 52.383 54.000 -0.065 0.000 0.923 131 D CB 1.681 42.457 40.800 -0.039 0.000 1.174 131 D HN -0.144 nan 8.370 nan 0.000 0.443 132 P HA 0.143 nan 4.420 nan 0.000 0.306 132 P C -0.223 177.022 177.300 -0.092 0.000 1.309 132 P CA -0.544 62.467 63.100 -0.149 0.000 0.759 132 P CB 0.750 32.320 31.700 -0.217 0.000 1.314 133 Q N -0.259 119.510 119.800 -0.052 0.000 2.540 133 Q HA 0.221 4.561 4.340 0.000 0.000 0.256 133 Q C -0.307 175.765 176.000 0.119 0.000 1.084 133 Q CA 0.638 56.435 55.803 -0.010 0.000 0.956 133 Q CB -0.509 28.217 28.738 -0.020 0.000 1.303 133 Q HN 0.364 nan 8.270 nan 0.000 0.509 134 I N -1.124 119.466 120.570 0.034 0.000 2.846 134 I HA 0.706 4.876 4.170 0.000 0.000 0.307 134 I C -2.456 173.576 176.117 -0.142 0.000 1.053 134 I CA -2.640 58.653 61.300 -0.012 0.000 1.050 134 I CB 1.289 39.240 38.000 -0.082 0.000 1.239 134 I HN 0.471 nan 8.210 nan 0.000 0.439 135 P HA 0.390 nan 4.420 nan 0.000 0.276 135 P C -1.327 175.695 177.300 -0.462 0.000 1.244 135 P CA 0.015 62.800 63.100 -0.524 0.000 0.801 135 P CB 0.411 31.514 31.700 -0.995 0.000 1.006 136 H N -1.012 117.980 119.070 -0.130 0.000 3.046 136 H HA 0.493 5.049 4.556 0.000 0.000 0.361 136 H C -1.227 174.355 175.328 0.423 0.000 1.235 136 H CA -0.921 55.229 56.048 0.171 0.000 1.146 136 H CB 0.568 30.387 29.762 0.094 0.000 1.859 136 H HN 0.162 nan 8.280 nan 0.000 0.548 137 I N 1.273 122.158 120.570 0.525 0.000 2.440 137 I HA 0.519 4.689 4.170 0.000 0.000 0.294 137 I C 0.606 176.840 176.117 0.195 0.000 0.995 137 I CA -0.307 61.086 61.300 0.154 0.000 1.306 137 I CB 1.752 39.781 38.000 0.048 0.000 1.407 137 I HN 0.771 nan 8.210 nan 0.000 0.501 138 G N 5.803 114.639 108.800 0.061 0.000 2.667 138 G HA2 0.684 4.644 3.960 0.000 0.000 0.298 138 G HA3 0.684 4.644 3.960 0.000 0.000 0.298 138 G C -1.235 173.710 174.900 0.075 0.000 1.377 138 G CA -0.507 44.677 45.100 0.139 0.000 0.964 138 G HN 0.445 nan 8.290 nan 0.000 0.493 139 I N 1.832 122.467 120.570 0.107 0.000 2.339 139 I HA 0.271 4.441 4.170 0.000 0.000 0.290 139 I C -0.985 175.216 176.117 0.140 0.000 0.994 139 I CA -0.719 60.655 61.300 0.123 0.000 1.191 139 I CB 1.740 39.812 38.000 0.121 0.000 1.343 139 I HN 0.248 nan 8.210 nan 0.000 0.458 140 D N 6.594 127.106 120.400 0.186 0.000 2.278 140 D HA 0.431 5.071 4.640 0.000 0.000 0.245 140 D C -0.640 175.759 176.300 0.165 0.000 1.052 140 D CA -0.213 53.915 54.000 0.213 0.000 0.834 140 D CB 2.816 43.840 40.800 0.374 0.000 1.194 140 D HN 0.033 nan 8.370 nan 0.000 0.481 141 V N 3.459 123.372 119.914 -0.001 0.000 2.380 141 V HA 0.204 4.324 4.120 0.000 0.000 0.286 141 V C 0.315 176.184 176.094 -0.376 0.000 1.015 141 V CA -0.864 61.353 62.300 -0.138 0.000 0.834 141 V CB 1.051 32.840 31.823 -0.058 0.000 1.009 141 V HN 0.528 nan 8.190 nan 0.000 0.428 142 N N 1.654 119.831 118.700 -0.870 0.000 2.857 142 N HA -0.191 4.549 4.740 0.000 0.000 0.242 142 N C 0.239 175.324 175.510 -0.709 0.000 0.983 142 N CA 1.810 54.279 53.050 -0.967 0.000 0.934 142 N CB -0.703 37.552 38.487 -0.387 0.000 1.115 142 N HN 1.037 nan 8.380 nan 0.000 0.593 143 S N -1.961 113.433 115.700 -0.510 0.000 2.588 143 S HA 0.547 5.017 4.470 0.000 0.000 0.269 143 S C 0.593 175.205 174.600 0.021 0.000 1.157 143 S CA -0.187 57.878 58.200 -0.225 0.000 0.824 143 S CB 1.617 64.655 63.200 -0.270 0.000 1.126 143 S HN 0.311 nan 8.310 nan 0.000 0.464 144 V N 0.205 120.032 119.914 -0.145 0.000 3.649 144 V HA 0.494 4.614 4.120 0.000 0.000 0.275 144 V C 0.480 176.516 176.094 -0.096 0.000 1.281 144 V CA 0.187 62.480 62.300 -0.011 0.000 1.143 144 V CB -1.018 30.743 31.823 -0.104 0.000 0.892 144 V HN 0.659 nan 8.190 nan 0.000 0.441 145 I N 2.340 122.786 120.570 -0.207 0.000 2.256 145 I HA 0.237 4.407 4.170 0.000 0.000 0.294 145 I C 0.560 176.689 176.117 0.019 0.000 1.127 145 I CA -0.007 61.239 61.300 -0.090 0.000 1.247 145 I CB 0.228 38.142 38.000 -0.143 0.000 1.460 145 I HN 0.106 nan 8.210 nan 0.000 0.511 146 S N 3.046 118.809 115.700 0.104 0.000 2.554 146 S HA -0.066 4.404 4.470 0.000 0.000 0.290 146 S C 1.640 176.276 174.600 0.059 0.000 1.309 146 S CA 0.202 58.463 58.200 0.102 0.000 1.047 146 S CB 0.740 64.022 63.200 0.136 0.000 0.828 146 S HN 0.803 nan 8.310 nan 0.000 0.509 147 T N -0.674 113.914 114.554 0.056 0.000 2.978 147 T HA 0.164 4.514 4.350 0.000 0.000 0.262 147 T C 0.366 175.093 174.700 0.045 0.000 1.063 147 T CA 0.568 62.693 62.100 0.041 0.000 1.140 147 T CB -0.013 68.880 68.868 0.041 0.000 0.886 147 T HN 0.367 nan 8.240 nan 0.000 0.470 148 K N 1.224 121.660 120.400 0.060 0.000 2.498 148 K HA 0.603 4.924 4.320 0.000 0.000 0.254 148 K C -1.156 175.484 176.600 0.067 0.000 0.933 148 K CA -0.369 55.953 56.287 0.059 0.000 0.806 148 K CB 2.471 35.012 32.500 0.068 0.000 1.301 148 K HN 0.342 nan 8.250 nan 0.000 0.432 149 T N -1.450 113.136 114.554 0.053 0.000 2.900 149 T HA 0.749 5.099 4.350 0.000 0.000 0.303 149 T C -1.474 173.280 174.700 0.090 0.000 1.142 149 T CA -0.891 61.246 62.100 0.062 0.000 1.007 149 T CB 1.541 70.368 68.868 -0.069 0.000 1.156 149 T HN 0.336 nan 8.240 nan 0.000 0.490 150 V N 2.825 122.835 119.914 0.161 0.000 2.777 150 V HA 0.729 4.849 4.120 0.000 0.000 0.306 150 V C -2.778 173.481 176.094 0.275 0.000 1.112 150 V CA -2.253 60.166 62.300 0.197 0.000 0.917 150 V CB 2.516 34.471 31.823 0.220 0.000 1.018 150 V HN 0.963 nan 8.190 nan 0.000 0.426 151 P HA 0.447 nan 4.420 nan 0.000 0.276 151 P C -1.367 176.054 177.300 0.203 0.000 1.244 151 P CA -0.041 63.173 63.100 0.191 0.000 0.801 151 P CB 1.105 32.875 31.700 0.116 0.000 1.006 152 F N -2.323 117.570 119.950 -0.095 0.000 2.668 152 F HA 0.592 5.119 4.527 0.000 0.000 0.309 152 F C -1.325 174.365 175.800 -0.184 0.000 1.117 152 F CA -0.904 56.795 58.000 -0.502 0.000 0.951 152 F CB 0.863 39.284 39.000 -0.966 0.000 1.323 152 F HN 0.035 nan 8.300 nan 0.000 0.451 153 T N 3.932 118.515 114.554 0.048 0.000 2.758 153 T HA 0.481 4.831 4.350 0.000 0.000 0.285 153 T C -0.688 173.999 174.700 -0.021 0.000 0.981 153 T CA -0.370 61.729 62.100 -0.001 0.000 0.965 153 T CB 1.072 69.984 68.868 0.075 0.000 0.927 153 T HN 0.761 nan 8.240 nan 0.000 0.448 154 L N 3.479 124.650 121.223 -0.086 0.000 2.416 154 L HA 0.339 4.679 4.340 0.000 0.000 0.272 154 L C 0.158 176.801 176.870 -0.379 0.000 1.161 154 L CA -0.151 54.612 54.840 -0.127 0.000 0.845 154 L CB 0.557 42.678 42.059 0.103 0.000 1.119 154 L HN 0.486 nan 8.230 nan 0.000 0.464 155 D N 3.761 123.739 120.400 -0.703 0.000 2.441 155 D HA 0.050 4.690 4.640 0.000 0.000 0.221 155 D C -0.251 175.977 176.300 -0.119 0.000 1.156 155 D CA -0.225 53.542 54.000 -0.388 0.000 0.896 155 D CB -0.106 40.469 40.800 -0.375 0.000 1.028 155 D HN 0.466 nan 8.370 nan 0.000 0.509 156 N N 2.913 121.568 118.700 -0.075 0.000 2.386 156 N HA 0.070 4.810 4.740 0.000 0.000 0.273 156 N C 1.350 176.854 175.510 -0.010 0.000 1.331 156 N CA 1.491 54.527 53.050 -0.024 0.000 0.891 156 N CB 0.237 38.702 38.487 -0.036 0.000 1.139 156 N HN 0.714 nan 8.380 nan 0.000 0.487 157 G N 1.749 110.560 108.800 0.018 0.000 2.205 157 G HA2 -0.223 3.738 3.960 0.000 0.000 0.261 157 G HA3 -0.223 3.738 3.960 0.000 0.000 0.261 157 G C 0.586 175.507 174.900 0.034 0.000 0.980 157 G CA 0.433 45.543 45.100 0.017 0.000 0.632 157 G HN 0.898 nan 8.290 nan 0.000 0.533 158 G N -0.682 108.145 108.800 0.045 0.000 2.588 158 G HA2 0.593 4.553 3.960 0.000 0.000 0.281 158 G HA3 0.593 4.553 3.960 0.000 0.000 0.281 158 G C 0.137 175.085 174.900 0.080 0.000 1.236 158 G CA -0.593 44.542 45.100 0.058 0.000 0.969 158 G HN 0.619 nan 8.290 nan 0.000 0.504 159 I N 0.576 121.179 120.570 0.056 0.000 2.385 159 I HA 0.492 4.662 4.170 0.000 0.000 0.294 159 I C 0.475 176.531 176.117 -0.101 0.000 0.988 159 I CA -0.524 60.759 61.300 -0.028 0.000 1.265 159 I CB 1.739 39.718 38.000 -0.035 0.000 1.388 159 I HN 0.478 nan 8.210 nan 0.000 0.480 160 A N 5.872 128.430 122.820 -0.437 0.000 2.355 160 A HA 0.668 4.988 4.320 0.000 0.000 0.317 160 A C -0.907 176.196 177.584 -0.802 0.000 1.094 160 A CA -0.755 50.763 52.037 -0.865 0.000 0.764 160 A CB 0.910 18.924 19.000 -1.644 0.000 1.230 160 A HN 0.682 nan 8.150 nan 0.000 0.448 161 N N 0.846 119.157 118.700 -0.648 0.000 2.392 161 N HA 0.555 5.295 4.740 0.000 0.000 0.283 161 N C -1.097 174.093 175.510 -0.533 0.000 1.003 161 N CA -0.224 52.538 53.050 -0.480 0.000 0.892 161 N CB 1.922 40.235 38.487 -0.290 0.000 1.193 161 N HN 0.316 nan 8.380 nan 0.000 0.487 162 V N 1.762 121.316 119.914 -0.601 0.000 2.604 162 V HA 0.531 4.651 4.120 0.000 0.000 0.305 162 V C -0.231 175.606 176.094 -0.427 0.000 1.043 162 V CA -0.774 61.177 62.300 -0.580 0.000 0.888 162 V CB 2.262 33.514 31.823 -0.952 0.000 0.995 162 V HN 0.290 nan 8.190 nan 0.000 0.429 163 V N 5.820 125.588 119.914 -0.244 0.000 2.483 163 V HA 0.539 4.659 4.120 0.000 0.000 0.297 163 V C -0.515 175.504 176.094 -0.125 0.000 1.027 163 V CA -0.306 61.894 62.300 -0.167 0.000 0.855 163 V CB 1.766 33.498 31.823 -0.151 0.000 0.995 163 V HN 0.687 nan 8.190 nan 0.000 0.424 164 I N 4.684 125.205 120.570 -0.081 0.000 2.406 164 I HA 0.553 4.723 4.170 0.000 0.000 0.290 164 I C -0.264 175.784 176.117 -0.114 0.000 0.999 164 I CA -0.555 60.722 61.300 -0.039 0.000 1.124 164 I CB 1.932 39.986 38.000 0.090 0.000 1.289 164 I HN 0.472 nan 8.210 nan 0.000 0.441 165 K N 5.130 125.363 120.400 -0.278 0.000 2.427 165 K HA 0.472 4.793 4.320 0.000 0.000 0.252 165 K C -1.864 174.561 176.600 -0.292 0.000 0.931 165 K CA -0.787 55.274 56.287 -0.376 0.000 0.793 165 K CB 2.475 34.627 32.500 -0.579 0.000 1.211 165 K HN 0.428 nan 8.250 nan 0.000 0.426 166 Y N 2.213 122.129 120.300 -0.640 0.000 2.338 166 Y HA 0.273 4.823 4.550 0.000 0.000 0.333 166 Y C -1.364 174.350 175.900 -0.311 0.000 0.968 166 Y CA -1.131 56.639 58.100 -0.550 0.000 1.123 166 Y CB 1.407 39.217 38.460 -1.084 0.000 1.165 166 Y HN 0.573 nan 8.280 nan 0.000 0.452 167 D N 4.462 124.395 120.400 -0.779 0.000 2.373 167 D HA 0.464 5.104 4.640 0.000 0.000 0.227 167 D C 0.623 176.462 176.300 -0.767 0.000 1.091 167 D CA 0.247 53.919 54.000 -0.547 0.000 0.840 167 D CB 1.681 42.302 40.800 -0.298 0.000 1.060 167 D HN 0.705 nan 8.370 nan 0.000 0.502 168 A N 2.955 125.500 122.820 -0.459 0.000 1.933 168 A HA -0.160 4.160 4.320 0.000 0.000 0.218 168 A C 2.123 179.619 177.584 -0.147 0.000 1.175 168 A CA 1.902 53.811 52.037 -0.213 0.000 0.628 168 A CB -0.707 18.324 19.000 0.051 0.000 0.814 168 A HN 0.630 nan 8.150 nan 0.000 0.444 169 S N -0.343 115.276 115.700 -0.135 0.000 2.399 169 S HA -0.156 4.314 4.470 0.000 0.000 0.231 169 S C 1.719 176.256 174.600 -0.105 0.000 1.022 169 S CA 1.954 60.100 58.200 -0.091 0.000 0.983 169 S CB -1.035 62.120 63.200 -0.075 0.000 0.803 169 S HN 0.809 nan 8.310 nan 0.000 0.480 170 T N -1.955 112.502 114.554 -0.161 0.000 3.001 170 T HA 0.364 4.714 4.350 0.000 0.000 0.251 170 T C 0.519 175.134 174.700 -0.142 0.000 1.040 170 T CA 0.003 62.019 62.100 -0.140 0.000 0.985 170 T CB -0.425 68.351 68.868 -0.153 0.000 1.011 170 T HN 0.439 nan 8.240 nan 0.000 0.509 171 K N 0.629 120.893 120.400 -0.227 0.000 3.281 171 K HA -0.126 4.194 4.320 0.000 0.000 0.295 171 K C -0.501 176.056 176.600 -0.072 0.000 1.233 171 K CA 0.463 56.675 56.287 -0.125 0.000 0.866 171 K CB -2.140 30.392 32.500 0.052 0.000 1.265 171 K HN 0.541 nan 8.250 nan 0.000 0.482 172 I N 1.643 122.073 120.570 -0.233 0.000 2.371 172 I HA 0.142 4.312 4.170 0.000 0.000 0.290 172 I C 0.116 176.251 176.117 0.031 0.000 1.028 172 I CA -0.838 60.410 61.300 -0.087 0.000 1.345 172 I CB 0.746 38.646 38.000 -0.167 0.000 1.407 172 I HN 0.006 nan 8.210 nan 0.000 0.501 173 L N 8.676 130.038 121.223 0.231 0.000 2.276 173 L HA 0.417 4.757 4.340 0.000 0.000 0.286 173 L C -0.582 176.458 176.870 0.283 0.000 1.024 173 L CA 0.026 55.065 54.840 0.332 0.000 0.826 173 L CB 0.402 42.667 42.059 0.344 0.000 1.211 173 L HN 0.616 nan 8.230 nan 0.000 0.422 174 H N 3.183 122.279 119.070 0.043 0.000 2.538 174 H HA 0.776 5.332 4.556 0.000 0.000 0.353 174 H C -0.988 174.369 175.328 0.047 0.000 1.109 174 H CA -1.282 54.788 56.048 0.037 0.000 1.192 174 H CB 1.802 31.566 29.762 0.002 0.000 1.555 174 H HN 0.460 nan 8.280 nan 0.000 0.518 175 V N 2.544 122.523 119.914 0.109 0.000 2.769 175 V HA 0.714 4.834 4.120 0.000 0.000 0.312 175 V C -1.298 174.831 176.094 0.058 0.000 1.061 175 V CA -0.669 61.663 62.300 0.053 0.000 0.931 175 V CB 1.759 33.650 31.823 0.112 0.000 1.010 175 V HN 0.696 nan 8.190 nan 0.000 0.433 176 V N 6.135 126.055 119.914 0.009 0.000 2.588 176 V HA 0.604 4.724 4.120 0.000 0.000 0.304 176 V C -0.690 175.381 176.094 -0.037 0.000 1.042 176 V CA -0.534 61.768 62.300 0.002 0.000 0.877 176 V CB 1.528 33.327 31.823 -0.040 0.000 0.996 176 V HN 0.979 nan 8.190 nan 0.000 0.425 177 L N 6.373 127.589 121.223 -0.012 0.000 2.349 177 L HA 0.834 5.174 4.340 0.000 0.000 0.278 177 L C -0.889 175.877 176.870 -0.174 0.000 0.996 177 L CA -0.049 54.698 54.840 -0.154 0.000 0.825 177 L CB 1.784 43.765 42.059 -0.130 0.000 1.243 177 L HN 0.437 nan 8.230 nan 0.000 0.412 178 V N 5.504 125.200 119.914 -0.363 0.000 2.656 178 V HA 0.485 4.605 4.120 0.000 0.000 0.307 178 V C -0.909 174.934 176.094 -0.418 0.000 1.051 178 V CA -0.306 61.838 62.300 -0.260 0.000 0.893 178 V CB 1.753 33.477 31.823 -0.166 0.000 0.999 178 V HN 0.544 nan 8.190 nan 0.000 0.426 179 F N 6.170 126.105 119.950 -0.024 0.000 2.307 179 F HA 0.413 4.940 4.527 0.000 0.000 0.369 179 F C -1.157 174.624 175.800 -0.032 0.000 1.076 179 F CA -2.217 55.760 58.000 -0.039 0.000 1.149 179 F CB 1.572 40.597 39.000 0.041 0.000 1.410 179 F HN 0.370 nan 8.300 nan 0.000 0.481 180 P HA -0.196 nan 4.420 nan 0.000 0.217 180 P C 1.367 178.700 177.300 0.054 0.000 1.148 180 P CA 1.405 64.528 63.100 0.038 0.000 0.828 180 P CB 0.357 32.054 31.700 -0.006 0.000 0.783 181 S N -0.377 115.367 115.700 0.074 0.000 2.406 181 S HA 0.019 4.489 4.470 0.000 0.000 0.228 181 S C 1.902 176.532 174.600 0.050 0.000 1.020 181 S CA 0.858 59.088 58.200 0.050 0.000 0.965 181 S CB -0.595 62.630 63.200 0.041 0.000 0.798 181 S HN 0.183 nan 8.310 nan 0.000 0.488 182 L N 0.032 121.304 121.223 0.081 0.000 2.554 182 L HA 0.290 4.630 4.340 0.000 0.000 0.225 182 L C 1.777 178.688 176.870 0.068 0.000 1.104 182 L CA 0.411 55.291 54.840 0.065 0.000 0.866 182 L CB -0.506 41.591 42.059 0.064 0.000 1.047 182 L HN 0.446 nan 8.230 nan 0.000 0.468 183 G N 1.170 110.016 108.800 0.078 0.000 2.155 183 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 183 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 183 G C 0.460 175.383 174.900 0.037 0.000 0.983 183 G CA 0.585 45.711 45.100 0.044 0.000 0.676 183 G HN 0.429 nan 8.290 nan 0.000 0.528 184 T N -0.934 113.676 114.554 0.093 0.000 2.910 184 T HA 0.688 5.038 4.350 0.000 0.000 0.293 184 T C 0.201 174.874 174.700 -0.046 0.000 1.015 184 T CA -0.429 61.685 62.100 0.024 0.000 1.094 184 T CB 2.147 71.112 68.868 0.160 0.000 0.968 184 T HN 0.575 nan 8.240 nan 0.000 0.521 185 I N 2.187 122.583 120.570 -0.291 0.000 2.499 185 I HA 0.413 4.583 4.170 0.000 0.000 0.288 185 I C -1.279 174.567 176.117 -0.451 0.000 1.048 185 I CA -1.146 60.010 61.300 -0.239 0.000 1.062 185 I CB 1.754 39.678 38.000 -0.127 0.000 1.238 185 I HN 0.653 nan 8.210 nan 0.000 0.426 186 Y N 3.034 123.369 120.300 0.058 0.000 2.462 186 Y HA 0.635 5.185 4.550 0.000 0.000 0.346 186 Y C 0.244 176.179 175.900 0.059 0.000 0.976 186 Y CA -0.758 57.397 58.100 0.091 0.000 1.044 186 Y CB 2.424 40.967 38.460 0.139 0.000 1.230 186 Y HN 0.398 nan 8.280 nan 0.000 0.455 187 T N 4.360 119.042 114.554 0.213 0.000 2.909 187 T HA 0.768 5.118 4.350 0.000 0.000 0.299 187 T C -1.710 173.082 174.700 0.153 0.000 1.073 187 T CA -0.517 61.672 62.100 0.149 0.000 0.999 187 T CB 0.966 69.893 68.868 0.099 0.000 1.098 187 T HN 0.672 nan 8.240 nan 0.000 0.477 188 I N 2.496 123.149 120.570 0.138 0.000 2.841 188 I HA 0.776 4.946 4.170 0.000 0.000 0.298 188 I C -1.726 174.469 176.117 0.130 0.000 1.304 188 I CA -0.609 60.767 61.300 0.127 0.000 1.019 188 I CB 1.850 39.927 38.000 0.129 0.000 1.282 188 I HN 0.908 nan 8.210 nan 0.000 0.432 189 A N 4.228 127.114 122.820 0.111 0.000 2.606 189 A HA 0.813 5.133 4.320 0.000 0.000 0.293 189 A C -1.959 175.678 177.584 0.089 0.000 1.082 189 A CA -0.369 51.737 52.037 0.116 0.000 0.685 189 A CB 2.001 21.054 19.000 0.088 0.000 1.284 189 A HN 0.690 nan 8.150 nan 0.000 0.408 190 D N -0.526 119.933 120.400 0.099 0.000 2.639 190 D HA 0.496 5.136 4.640 0.000 0.000 0.271 190 D C -1.419 174.938 176.300 0.094 0.000 1.254 190 D CA -0.299 53.751 54.000 0.083 0.000 0.810 190 D CB 1.264 42.118 40.800 0.090 0.000 1.351 190 D HN 0.471 nan 8.370 nan 0.000 0.427 191 I N 1.427 122.042 120.570 0.076 0.000 2.331 191 I HA 0.439 4.609 4.170 0.000 0.000 0.292 191 I C -0.511 175.673 176.117 0.111 0.000 0.998 191 I CA -0.680 60.671 61.300 0.085 0.000 1.267 191 I CB 1.379 39.405 38.000 0.044 0.000 1.386 191 I HN 0.066 nan 8.210 nan 0.000 0.476 192 V N 5.138 125.160 119.914 0.180 0.000 2.569 192 V HA 0.240 4.360 4.120 0.000 0.000 0.301 192 V C -0.548 175.646 176.094 0.167 0.000 1.044 192 V CA -0.697 61.692 62.300 0.148 0.000 0.874 192 V CB 2.108 34.013 31.823 0.136 0.000 1.002 192 V HN 0.618 nan 8.190 nan 0.000 0.424 193 D N 4.232 124.677 120.400 0.074 0.000 2.479 193 D HA 0.335 4.975 4.640 0.000 0.000 0.218 193 D C 1.098 177.379 176.300 -0.033 0.000 1.131 193 D CA -0.170 53.855 54.000 0.042 0.000 0.916 193 D CB 1.295 42.090 40.800 -0.009 0.000 1.022 193 D HN 0.474 nan 8.370 nan 0.000 0.515 194 L N 3.074 124.265 121.223 -0.054 0.000 2.042 194 L HA -0.184 4.156 4.340 0.000 0.000 0.210 194 L C 2.481 179.250 176.870 -0.168 0.000 1.076 194 L CA 1.075 55.865 54.840 -0.083 0.000 0.749 194 L CB -0.311 41.702 42.059 -0.077 0.000 0.893 194 L HN 0.347 nan 8.230 nan 0.000 0.432 195 K N 0.193 120.347 120.400 -0.410 0.000 2.211 195 K HA -0.257 4.063 4.320 0.000 0.000 0.204 195 K C 2.150 178.400 176.600 -0.584 0.000 1.047 195 K CA 1.483 57.166 56.287 -1.007 0.000 0.935 195 K CB 0.016 31.932 32.500 -0.974 0.000 0.728 195 K HN 0.329 nan 8.250 nan 0.000 0.452 196 Q N 0.176 119.811 119.800 -0.275 0.000 2.331 196 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 196 Q C 1.601 177.572 176.000 -0.049 0.000 0.944 196 Q CA 0.967 56.686 55.803 -0.139 0.000 0.892 196 Q CB 0.542 29.223 28.738 -0.094 0.000 0.983 196 Q HN 0.335 nan 8.270 nan 0.000 0.482 197 V N -2.919 116.981 119.914 -0.023 0.000 3.455 197 V HA 0.322 4.442 4.120 0.000 0.000 0.250 197 V C 0.759 176.911 176.094 0.096 0.000 1.230 197 V CA -0.095 62.220 62.300 0.025 0.000 1.105 197 V CB 0.141 31.964 31.823 0.001 0.000 0.850 197 V HN 0.010 nan 8.190 nan 0.000 0.461 198 L N 1.957 123.275 121.223 0.159 0.000 2.322 198 L HA 0.616 4.956 4.340 0.000 0.000 0.269 198 L C -2.397 174.744 176.870 0.451 0.000 1.012 198 L CA -2.070 52.923 54.840 0.255 0.000 0.815 198 L CB 2.253 44.457 42.059 0.241 0.000 1.295 198 L HN 0.014 nan 8.230 nan 0.000 0.438 199 P HA 0.144 nan 4.420 nan 0.000 0.276 199 P C -0.215 177.079 177.300 -0.010 0.000 1.261 199 P CA -0.394 62.821 63.100 0.193 0.000 0.800 199 P CB 0.920 32.656 31.700 0.060 0.000 1.066 200 E N -0.448 119.424 120.200 -0.547 0.000 2.118 200 E HA -0.067 4.283 4.350 0.000 0.000 0.195 200 E C 0.271 176.677 176.600 -0.323 0.000 0.992 200 E CA 1.202 57.073 56.400 -0.882 0.000 0.804 200 E CB -0.101 29.071 29.700 -0.880 0.000 0.741 200 E HN 0.351 nan 8.360 nan 0.000 0.458 201 S N 0.141 115.732 115.700 -0.182 0.000 2.472 201 S HA 0.462 4.932 4.470 0.000 0.000 0.303 201 S C -0.350 174.224 174.600 -0.043 0.000 1.099 201 S CA -0.826 57.321 58.200 -0.088 0.000 1.077 201 S CB 1.931 65.079 63.200 -0.086 0.000 1.031 201 S HN 0.161 nan 8.310 nan 0.000 0.487 202 V N 1.015 120.912 119.914 -0.029 0.000 3.182 202 V HA 0.670 4.790 4.120 0.000 0.000 0.308 202 V C -1.104 174.943 176.094 -0.078 0.000 1.240 202 V CA -1.182 61.095 62.300 -0.038 0.000 1.063 202 V CB 1.773 33.589 31.823 -0.011 0.000 1.076 202 V HN 0.794 nan 8.190 nan 0.000 0.446 203 N N -0.408 118.218 118.700 -0.124 0.000 2.370 203 N HA 0.800 5.540 4.740 0.000 0.000 0.303 203 N C -1.021 174.292 175.510 -0.328 0.000 1.103 203 N CA -0.681 52.264 53.050 -0.175 0.000 0.848 203 N CB 2.355 40.740 38.487 -0.171 0.000 1.235 203 N HN 0.940 nan 8.380 nan 0.000 0.496 204 V N -1.311 118.400 119.914 -0.339 0.000 2.769 204 V HA 1.053 5.173 4.120 0.000 0.000 0.312 204 V C 0.271 176.058 176.094 -0.511 0.000 1.061 204 V CA -0.374 61.601 62.300 -0.543 0.000 0.931 204 V CB 1.072 32.671 31.823 -0.375 0.000 1.010 204 V HN 0.835 nan 8.190 nan 0.000 0.433 205 G N 1.926 110.071 108.800 -1.092 0.000 2.335 205 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 205 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 205 G C -1.946 172.182 174.900 -1.286 0.000 1.261 205 G CA -0.662 43.856 45.100 -0.970 0.000 0.871 205 G HN 0.783 nan 8.290 nan 0.000 0.491 206 F N -0.110 119.608 119.950 -0.385 0.000 2.598 206 F HA 0.886 5.413 4.527 0.000 0.000 0.327 206 F C 0.568 176.419 175.800 0.085 0.000 1.057 206 F CA -0.759 57.141 58.000 -0.167 0.000 0.957 206 F CB 2.568 41.355 39.000 -0.356 0.000 1.278 206 F HN 0.585 nan 8.300 nan 0.000 0.484 207 S N 0.446 116.270 115.700 0.208 0.000 2.537 207 S HA 0.896 5.366 4.470 0.000 0.000 0.271 207 S C -1.519 173.051 174.600 -0.049 0.000 1.148 207 S CA -0.205 58.016 58.200 0.034 0.000 0.868 207 S CB 1.381 64.487 63.200 -0.158 0.000 1.115 207 S HN 1.180 nan 8.310 nan 0.000 0.461 208 A N 1.804 124.574 122.820 -0.084 0.000 2.602 208 A HA 1.040 5.360 4.320 0.000 0.000 0.290 208 A C -1.040 176.469 177.584 -0.126 0.000 1.114 208 A CA -0.222 51.685 52.037 -0.217 0.000 0.683 208 A CB 1.103 19.820 19.000 -0.471 0.000 1.281 208 A HN 1.963 nan 8.150 nan 0.000 0.416 209 A N -0.239 122.486 122.820 -0.158 0.000 2.589 209 A HA 0.850 5.170 4.320 0.000 0.000 0.296 209 A C -0.262 177.388 177.584 0.110 0.000 1.062 209 A CA 0.217 52.256 52.037 0.002 0.000 0.686 209 A CB 0.843 19.853 19.000 0.018 0.000 1.282 209 A HN 2.087 nan 8.150 nan 0.000 0.404 210 T N -0.731 113.906 114.554 0.138 0.000 2.937 210 T HA 0.721 5.071 4.350 0.000 0.000 0.283 210 T C 0.842 175.591 174.700 0.080 0.000 1.012 210 T CA -0.111 62.103 62.100 0.189 0.000 0.997 210 T CB 1.002 70.005 68.868 0.225 0.000 1.136 210 T HN 1.978 nan 8.240 nan 0.000 0.551 211 G N 0.377 109.241 108.800 0.107 0.000 2.163 211 G HA2 0.168 4.128 3.960 0.000 0.000 0.239 211 G HA3 0.168 4.128 3.960 0.000 0.000 0.239 211 G C -0.271 174.601 174.900 -0.048 0.000 1.148 211 G CA -0.065 45.056 45.100 0.035 0.000 0.880 211 G HN 0.952 nan 8.290 nan 0.000 0.466 212 D N 2.365 122.678 120.400 -0.145 0.000 2.345 212 D HA 0.286 4.926 4.640 0.000 0.000 0.247 212 D C -1.006 175.138 176.300 -0.260 0.000 1.108 212 D CA -1.466 52.411 54.000 -0.206 0.000 0.894 212 D CB 1.387 42.093 40.800 -0.157 0.000 1.203 212 D HN 0.073 nan 8.370 nan 0.000 0.430 213 P HA -0.180 nan 4.420 nan 0.000 0.217 213 P C 1.097 178.314 177.300 -0.137 0.000 1.148 213 P CA 1.117 63.849 63.100 -0.612 0.000 0.828 213 P CB 0.021 31.346 31.700 -0.625 0.000 0.783 214 S N -1.310 114.330 115.700 -0.101 0.000 2.465 214 S HA -0.086 4.384 4.470 0.000 0.000 0.241 214 S C 2.112 176.728 174.600 0.026 0.000 1.000 214 S CA 1.274 59.462 58.200 -0.021 0.000 0.964 214 S CB -1.698 61.487 63.200 -0.025 0.000 0.763 214 S HN 0.230 nan 8.310 nan 0.000 0.512 215 G N 1.043 109.865 108.800 0.038 0.000 2.744 215 G HA2 0.101 4.061 3.960 0.000 0.000 0.211 215 G HA3 0.101 4.061 3.960 0.000 0.000 0.211 215 G C 0.543 175.543 174.900 0.166 0.000 1.143 215 G CA -0.043 45.103 45.100 0.077 0.000 0.788 215 G HN 0.559 nan 8.290 nan 0.000 0.534 216 K N -1.090 119.452 120.400 0.238 0.000 3.130 216 K HA -0.159 4.161 4.320 0.000 0.000 0.282 216 K C -0.476 176.231 176.600 0.178 0.000 1.145 216 K CA 0.872 57.312 56.287 0.256 0.000 0.831 216 K CB -0.827 31.753 32.500 0.132 0.000 1.226 216 K HN 0.342 nan 8.250 nan 0.000 0.478 217 Q N 0.244 120.184 119.800 0.233 0.000 2.363 217 Q HA 0.222 4.562 4.340 0.000 0.000 0.265 217 Q C 0.403 176.319 176.000 -0.140 0.000 1.032 217 Q CA -0.218 55.590 55.803 0.008 0.000 0.746 217 Q CB 1.662 30.433 28.738 0.057 0.000 1.237 217 Q HN 0.156 nan 8.270 nan 0.000 0.475 218 R N 1.646 121.757 120.500 -0.649 0.000 2.189 218 R HA -0.034 4.306 4.340 0.000 0.000 0.218 218 R C 0.733 176.746 176.300 -0.478 0.000 1.074 218 R CA 0.885 56.331 56.100 -1.089 0.000 0.991 218 R CB 0.481 30.081 30.300 -1.167 0.000 0.883 218 R HN 0.403 nan 8.270 nan 0.000 0.457 219 N N 0.385 118.891 118.700 -0.324 0.000 2.457 219 N HA -0.022 4.718 4.740 0.000 0.000 0.180 219 N C -0.090 175.477 175.510 0.096 0.000 1.050 219 N CA 0.696 53.636 53.050 -0.184 0.000 0.906 219 N CB 0.209 38.572 38.487 -0.205 0.000 0.968 219 N HN 0.112 nan 8.380 nan 0.000 0.445 220 A N 0.452 123.339 122.820 0.112 0.000 2.981 220 A HA 0.318 4.638 4.320 0.000 0.000 0.280 220 A C 0.506 178.237 177.584 0.246 0.000 1.797 220 A CA 0.257 52.431 52.037 0.230 0.000 1.456 220 A CB -0.625 18.529 19.000 0.256 0.000 1.057 220 A HN 0.104 nan 8.150 nan 0.000 0.602 221 T N 0.167 114.875 114.554 0.257 0.000 2.739 221 T HA 0.646 4.996 4.350 0.000 0.000 0.303 221 T C -1.450 173.336 174.700 0.144 0.000 1.389 221 T CA 0.060 62.300 62.100 0.234 0.000 1.001 221 T CB 1.345 70.381 68.868 0.279 0.000 1.436 221 T HN 0.936 nan 8.240 nan 0.000 0.500 222 E N -0.368 119.855 120.200 0.039 0.000 2.427 222 E HA 0.434 4.784 4.350 0.000 0.000 0.279 222 E C -1.314 175.132 176.600 -0.257 0.000 1.120 222 E CA -1.041 55.286 56.400 -0.121 0.000 0.869 222 E CB 0.458 30.075 29.700 -0.139 0.000 1.393 222 E HN 0.733 nan 8.360 nan 0.000 0.443 223 T N -1.415 112.972 114.554 -0.278 0.000 2.902 223 T HA 0.523 4.873 4.350 0.000 0.000 0.280 223 T C -0.397 174.018 174.700 -0.475 0.000 0.992 223 T CA -0.481 61.473 62.100 -0.244 0.000 1.015 223 T CB 0.649 69.457 68.868 -0.100 0.000 1.044 223 T HN 0.571 nan 8.240 nan 0.000 0.520 224 H N -0.038 119.042 119.070 0.016 0.000 2.538 224 H HA 0.341 4.897 4.556 0.000 0.000 0.239 224 H C -1.194 174.105 175.328 -0.048 0.000 1.401 224 H CA -0.837 55.200 56.048 -0.019 0.000 1.499 224 H CB 0.298 30.041 29.762 -0.031 0.000 1.624 224 H HN 0.550 nan 8.280 nan 0.000 0.524 225 D N 2.141 122.580 120.400 0.064 0.000 2.177 225 D HA 0.288 4.928 4.640 0.000 0.000 0.247 225 D C 0.253 176.572 176.300 0.031 0.000 1.063 225 D CA -0.287 53.728 54.000 0.025 0.000 0.867 225 D CB 2.156 42.983 40.800 0.045 0.000 1.168 225 D HN 0.396 nan 8.370 nan 0.000 0.445 226 I N 2.547 123.068 120.570 -0.081 0.000 2.339 226 I HA 0.050 4.220 4.170 0.000 0.000 0.290 226 I C 0.708 176.913 176.117 0.145 0.000 0.994 226 I CA -0.574 60.675 61.300 -0.085 0.000 1.191 226 I CB 1.558 39.252 38.000 -0.510 0.000 1.343 226 I HN 0.131 nan 8.210 nan 0.000 0.458 227 L N 4.505 125.856 121.223 0.215 0.000 2.298 227 L HA 0.165 4.505 4.340 0.000 0.000 0.209 227 L C 0.803 177.825 176.870 0.254 0.000 1.084 227 L CA 0.722 55.700 54.840 0.229 0.000 0.816 227 L CB -0.537 41.599 42.059 0.128 0.000 0.967 227 L HN 0.751 nan 8.230 nan 0.000 0.460 228 S N -3.233 112.649 115.700 0.304 0.000 2.587 228 S HA 0.567 5.037 4.470 0.000 0.000 0.269 228 S C -2.061 172.861 174.600 0.537 0.000 1.154 228 S CA -0.800 57.547 58.200 0.245 0.000 0.824 228 S CB 1.819 65.103 63.200 0.141 0.000 1.118 228 S HN 0.093 nan 8.310 nan 0.000 0.462 229 W N 1.889 123.379 121.300 0.316 0.000 3.827 229 W HA 0.627 5.287 4.660 0.000 0.000 0.307 229 W C -1.549 175.220 176.519 0.418 0.000 1.204 229 W CA -0.102 57.545 57.345 0.504 0.000 1.250 229 W CB 1.274 31.186 29.460 0.753 0.000 1.281 229 W HN 1.299 nan 8.180 nan 0.000 0.494 230 S N 4.988 120.838 115.700 0.250 0.000 2.542 230 S HA 0.886 5.356 4.470 0.000 0.000 0.293 230 S C -1.582 172.794 174.600 -0.374 0.000 1.089 230 S CA -0.597 57.494 58.200 -0.182 0.000 0.961 230 S CB 2.479 65.631 63.200 -0.081 0.000 1.062 230 S HN 0.657 nan 8.310 nan 0.000 0.483 231 F N 1.208 120.531 119.950 -1.045 0.000 2.591 231 F HA 0.747 5.274 4.527 0.000 0.000 0.309 231 F C -0.698 174.652 175.800 -0.751 0.000 1.098 231 F CA -0.109 57.308 58.000 -0.972 0.000 0.937 231 F CB 2.178 40.190 39.000 -1.646 0.000 1.250 231 F HN 0.836 nan 8.300 nan 0.000 0.447 232 S N 3.742 118.873 115.700 -0.948 0.000 2.546 232 S HA 0.894 5.364 4.470 0.000 0.000 0.272 232 S C -1.718 172.555 174.600 -0.545 0.000 1.140 232 S CA -0.114 57.779 58.200 -0.512 0.000 0.920 232 S CB 1.307 64.322 63.200 -0.308 0.000 1.083 232 S HN 1.264 nan 8.310 nan 0.000 0.476 233 A N 2.514 125.239 122.820 -0.158 0.000 2.422 233 A HA 0.824 5.144 4.320 0.000 0.000 0.302 233 A C -0.683 176.953 177.584 0.087 0.000 1.041 233 A CA -0.617 51.445 52.037 0.042 0.000 0.708 233 A CB 1.955 21.121 19.000 0.276 0.000 1.257 233 A HN 0.879 nan 8.150 nan 0.000 0.414 234 S N 2.265 118.028 115.700 0.105 0.000 2.733 234 S HA 0.522 4.992 4.470 0.000 0.000 0.307 234 S C -1.078 173.591 174.600 0.116 0.000 1.127 234 S CA -0.387 57.864 58.200 0.085 0.000 1.097 234 S CB 0.170 63.397 63.200 0.045 0.000 1.003 234 S HN 0.797 nan 8.310 nan 0.000 0.477 235 L N 7.765 129.059 121.223 0.118 0.000 2.297 235 L HA 0.536 4.876 4.340 0.000 0.000 0.277 235 L C -2.122 174.805 176.870 0.095 0.000 1.040 235 L CA -2.174 52.743 54.840 0.128 0.000 0.867 235 L CB 1.272 43.416 42.059 0.141 0.000 1.244 235 L HN 0.465 nan 8.230 nan 0.000 0.433 236 P HA 0.272 nan 4.420 nan 0.000 0.266 236 P C 0.023 177.362 177.300 0.065 0.000 1.215 236 P CA 0.629 63.767 63.100 0.064 0.000 0.763 236 P CB 0.954 32.687 31.700 0.054 0.000 0.806 237 G N 0.000 108.832 108.800 0.053 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.130 45.100 0.050 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925