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 2e51_1_D 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 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.310 56.287 0.038 0.000 0.838 1 K CB 0.000 32.526 32.500 0.044 0.000 1.064 2 T N 1.558 116.134 114.554 0.036 0.000 3.318 2 T HA 0.323 4.673 4.350 0.000 0.000 0.304 2 T C -0.511 174.203 174.700 0.024 0.000 1.051 2 T CA -0.254 61.860 62.100 0.024 0.000 1.546 2 T CB -0.495 68.374 68.868 0.003 0.000 0.875 2 T HN 0.717 nan 8.240 nan 0.000 0.578 3 I N 3.012 123.616 120.570 0.057 0.000 2.696 3 I HA 0.582 4.752 4.170 0.000 0.000 0.284 3 I C -0.027 176.104 176.117 0.024 0.000 1.129 3 I CA 0.602 61.954 61.300 0.087 0.000 1.410 3 I CB 0.584 38.688 38.000 0.174 0.000 1.399 3 I HN 0.629 nan 8.210 nan 0.000 0.579 4 S N 6.833 122.543 115.700 0.015 0.000 2.560 4 S HA 0.547 5.017 4.470 0.000 0.000 0.283 4 S C -0.978 173.564 174.600 -0.096 0.000 1.141 4 S CA -0.865 57.248 58.200 -0.146 0.000 0.902 4 S CB 0.948 64.045 63.200 -0.172 0.000 1.104 4 S HN 0.707 nan 8.310 nan 0.000 0.454 5 F N 0.701 120.498 119.950 -0.254 0.000 2.675 5 F HA 0.938 5.465 4.527 0.000 0.000 0.324 5 F C -0.699 174.839 175.800 -0.438 0.000 1.106 5 F CA -0.958 56.815 58.000 -0.380 0.000 0.970 5 F CB 1.109 39.772 39.000 -0.561 0.000 1.385 5 F HN 0.778 nan 8.300 nan 0.000 0.489 6 N N -0.448 118.089 118.700 -0.271 0.000 2.367 6 N HA 0.562 5.302 4.740 0.000 0.000 0.278 6 N C -2.348 172.886 175.510 -0.459 0.000 1.117 6 N CA -0.556 52.320 53.050 -0.289 0.000 0.867 6 N CB 1.606 39.991 38.487 -0.171 0.000 1.649 6 N HN 0.605 nan 8.380 nan 0.000 0.479 7 F N 2.133 122.112 119.950 0.049 0.000 2.686 7 F HA 0.411 4.938 4.527 0.000 0.000 0.365 7 F C 1.109 176.794 175.800 -0.192 0.000 1.196 7 F CA -0.746 57.200 58.000 -0.091 0.000 1.198 7 F CB 0.656 39.563 39.000 -0.154 0.000 1.454 7 F HN 0.561 nan 8.300 nan 0.000 0.539 8 N N 0.916 119.622 118.700 0.011 0.000 2.192 8 N HA -0.175 4.565 4.740 0.000 0.000 0.188 8 N C 0.741 176.207 175.510 -0.074 0.000 1.013 8 N CA 1.042 54.085 53.050 -0.012 0.000 0.863 8 N CB 0.151 38.636 38.487 -0.004 0.000 0.990 8 N HN 0.553 nan 8.380 nan 0.000 0.430 9 Q N -0.337 119.369 119.800 -0.157 0.000 2.687 9 Q HA 0.183 4.523 4.340 0.000 0.000 0.295 9 Q C -1.936 173.837 176.000 -0.379 0.000 0.920 9 Q CA -0.621 55.035 55.803 -0.244 0.000 0.766 9 Q CB 0.644 29.360 28.738 -0.037 0.000 1.467 9 Q HN -0.035 nan 8.270 nan 0.000 0.415 10 F N 0.565 120.584 119.950 0.114 0.000 2.427 10 F HA 0.576 5.104 4.527 0.000 0.000 0.346 10 F C 0.820 176.653 175.800 0.055 0.000 1.120 10 F CA 0.140 58.173 58.000 0.055 0.000 1.033 10 F CB 1.144 40.126 39.000 -0.030 0.000 1.126 10 F HN 0.770 nan 8.300 nan 0.000 0.462 11 H N 1.616 120.814 119.070 0.212 0.000 2.458 11 H HA 0.503 5.059 4.556 0.000 0.000 0.330 11 H C -0.093 175.307 175.328 0.120 0.000 1.111 11 H CA -1.117 55.017 56.048 0.142 0.000 1.245 11 H CB 1.031 30.864 29.762 0.119 0.000 1.456 11 H HN 0.743 nan 8.280 nan 0.000 0.488 12 Q N 1.433 121.285 119.800 0.088 0.000 2.263 12 Q HA 0.298 4.638 4.340 0.000 0.000 0.289 12 Q C 0.799 176.831 176.000 0.054 0.000 1.061 12 Q CA 1.425 57.265 55.803 0.060 0.000 0.927 12 Q CB -0.601 28.165 28.738 0.047 0.000 1.154 12 Q HN 1.508 nan 8.270 nan 0.000 0.378 13 N N 2.060 120.786 118.700 0.043 0.000 2.920 13 N HA -0.187 4.553 4.740 0.000 0.000 0.247 13 N C -0.577 174.963 175.510 0.050 0.000 1.123 13 N CA 0.852 53.924 53.050 0.036 0.000 0.711 13 N CB -1.942 36.564 38.487 0.032 0.000 1.065 13 N HN 0.773 nan 8.380 nan 0.000 0.554 14 E N -0.143 120.096 120.200 0.065 0.000 2.290 14 E HA 0.554 4.904 4.350 0.000 0.000 0.277 14 E C 1.259 177.896 176.600 0.063 0.000 1.035 14 E CA 0.951 57.409 56.400 0.097 0.000 0.873 14 E CB 0.861 30.641 29.700 0.133 0.000 1.029 14 E HN 0.797 nan 8.360 nan 0.000 0.419 15 E N 4.193 124.431 120.200 0.062 0.000 2.442 15 E HA -0.065 4.285 4.350 0.000 0.000 0.195 15 E C 1.042 177.634 176.600 -0.013 0.000 1.030 15 E CA 0.516 56.925 56.400 0.016 0.000 0.869 15 E CB -0.311 29.394 29.700 0.009 0.000 0.857 15 E HN 0.523 nan 8.360 nan 0.000 0.505 16 Q N -0.815 119.014 119.800 0.049 0.000 2.425 16 Q HA 0.308 4.648 4.340 0.000 0.000 0.204 16 Q C 0.288 176.258 176.000 -0.049 0.000 0.933 16 Q CA 0.183 55.974 55.803 -0.020 0.000 0.939 16 Q CB 0.421 29.289 28.738 0.216 0.000 1.044 16 Q HN 0.466 nan 8.270 nan 0.000 0.513 17 L N 0.527 121.756 121.223 0.010 0.000 2.334 17 L HA 0.444 4.784 4.340 0.000 0.000 0.273 17 L C 0.191 177.036 176.870 -0.042 0.000 1.013 17 L CA -0.779 54.057 54.840 -0.007 0.000 0.816 17 L CB 1.450 43.492 42.059 -0.029 0.000 1.278 17 L HN -0.353 nan 8.230 nan 0.000 0.431 18 K N 3.013 123.389 120.400 -0.039 0.000 2.449 18 K HA 0.453 4.773 4.320 0.000 0.000 0.257 18 K C -1.349 175.232 176.600 -0.032 0.000 0.989 18 K CA -0.731 55.529 56.287 -0.045 0.000 0.916 18 K CB 1.277 33.743 32.500 -0.057 0.000 1.136 18 K HN 0.260 nan 8.250 nan 0.000 0.439 19 L N 3.130 124.331 121.223 -0.036 0.000 2.307 19 L HA 0.421 4.761 4.340 0.000 0.000 0.282 19 L C 0.302 177.155 176.870 -0.029 0.000 1.051 19 L CA -0.092 54.725 54.840 -0.037 0.000 0.804 19 L CB 1.388 43.419 42.059 -0.047 0.000 1.197 19 L HN 0.460 nan 8.230 nan 0.000 0.431 20 Q N 3.074 122.860 119.800 -0.024 0.000 2.413 20 Q HA 0.642 4.982 4.340 0.000 0.000 0.276 20 Q C -0.261 175.725 176.000 -0.023 0.000 1.099 20 Q CA -0.959 54.831 55.803 -0.021 0.000 0.814 20 Q CB 2.549 31.279 28.738 -0.015 0.000 1.379 20 Q HN 0.406 nan 8.270 nan 0.000 0.436 21 R N 0.595 121.081 120.500 -0.023 0.000 3.835 21 R HA -0.218 4.122 4.340 0.000 0.000 0.455 21 R C 0.187 176.475 176.300 -0.019 0.000 0.241 21 R CA 1.673 57.760 56.100 -0.022 0.000 1.439 21 R CB -1.475 28.809 30.300 -0.026 0.000 0.987 21 R HN 0.853 nan 8.270 nan 0.000 0.570 22 D N 1.715 122.106 120.400 -0.016 0.000 2.363 22 D HA 0.200 4.840 4.640 0.000 0.000 0.226 22 D C 0.407 176.698 176.300 -0.014 0.000 1.020 22 D CA 0.872 54.867 54.000 -0.008 0.000 0.892 22 D CB -0.222 40.580 40.800 0.004 0.000 0.900 22 D HN 0.521 nan 8.370 nan 0.000 0.531 23 A N 1.647 124.450 122.820 -0.027 0.000 2.511 23 A HA 0.391 4.711 4.320 0.000 0.000 0.242 23 A C 0.689 178.245 177.584 -0.046 0.000 1.069 23 A CA -0.008 52.002 52.037 -0.045 0.000 0.763 23 A CB 0.187 19.151 19.000 -0.060 0.000 1.001 23 A HN 0.262 nan 8.150 nan 0.000 0.498 24 R N 1.386 121.853 120.500 -0.054 0.000 2.663 24 R HA 0.611 4.951 4.340 0.000 0.000 0.267 24 R C -1.784 174.483 176.300 -0.054 0.000 1.038 24 R CA -0.883 55.191 56.100 -0.045 0.000 0.886 24 R CB 0.975 31.264 30.300 -0.020 0.000 1.249 24 R HN 0.437 nan 8.270 nan 0.000 0.463 25 I N 2.498 123.047 120.570 -0.036 0.000 2.331 25 I HA 0.180 4.350 4.170 0.000 0.000 0.292 25 I C 0.739 176.865 176.117 0.015 0.000 0.998 25 I CA -0.618 60.674 61.300 -0.014 0.000 1.267 25 I CB 1.847 39.856 38.000 0.015 0.000 1.386 25 I HN 0.827 nan 8.210 nan 0.000 0.476 26 S N 3.341 119.057 115.700 0.026 0.000 2.624 26 S HA 0.089 4.559 4.470 0.000 0.000 0.263 26 S C 1.277 175.903 174.600 0.043 0.000 1.287 26 S CA -0.162 58.057 58.200 0.032 0.000 0.990 26 S CB 1.392 64.612 63.200 0.034 0.000 0.950 26 S HN 0.754 nan 8.310 nan 0.000 0.561 27 S N 0.734 116.456 115.700 0.037 0.000 2.423 27 S HA -0.170 4.300 4.470 0.000 0.000 0.231 27 S C 1.319 175.946 174.600 0.045 0.000 1.014 27 S CA 0.831 59.055 58.200 0.039 0.000 0.965 27 S CB -0.960 62.258 63.200 0.030 0.000 0.785 27 S HN 0.911 nan 8.310 nan 0.000 0.495 28 N N 1.089 119.817 118.700 0.047 0.000 2.362 28 N HA 0.124 4.864 4.740 0.000 0.000 0.211 28 N C 0.701 176.253 175.510 0.070 0.000 1.170 28 N CA 0.868 53.948 53.050 0.051 0.000 0.828 28 N CB -0.387 38.126 38.487 0.043 0.000 1.034 28 N HN 0.701 nan 8.380 nan 0.000 0.475 29 S N -1.482 114.270 115.700 0.086 0.000 3.361 29 S HA -0.166 4.304 4.470 0.000 0.000 0.288 29 S C 0.171 174.890 174.600 0.199 0.000 1.269 29 S CA 0.956 59.233 58.200 0.128 0.000 0.976 29 S CB -2.516 60.745 63.200 0.101 0.000 1.162 29 S HN 0.984 nan 8.310 nan 0.000 0.643 30 V N -1.127 118.882 119.914 0.159 0.000 2.532 30 V HA 0.910 5.030 4.120 0.000 0.000 0.295 30 V C 0.234 176.375 176.094 0.078 0.000 1.041 30 V CA -1.147 61.263 62.300 0.183 0.000 0.926 30 V CB 1.738 33.627 31.823 0.109 0.000 0.992 30 V HN 1.167 nan 8.190 nan 0.000 0.457 31 L N 4.319 125.511 121.223 -0.051 0.000 2.312 31 L HA 0.482 4.822 4.340 0.000 0.000 0.287 31 L C 0.252 176.994 176.870 -0.213 0.000 1.091 31 L CA 0.363 54.993 54.840 -0.350 0.000 0.846 31 L CB -0.166 41.293 42.059 -0.999 0.000 1.219 31 L HN 0.848 nan 8.230 nan 0.000 0.439 32 E N 5.517 125.644 120.200 -0.121 0.000 2.044 32 E HA 0.132 4.482 4.350 0.000 0.000 0.282 32 E C 0.781 177.340 176.600 -0.068 0.000 1.031 32 E CA -0.184 56.178 56.400 -0.063 0.000 0.824 32 E CB 1.103 30.791 29.700 -0.020 0.000 1.076 32 E HN 0.715 nan 8.360 nan 0.000 0.395 33 L N 1.930 123.116 121.223 -0.062 0.000 2.056 33 L HA -0.070 4.270 4.340 0.000 0.000 0.207 33 L C 1.378 178.243 176.870 -0.009 0.000 1.078 33 L CA 1.053 55.859 54.840 -0.057 0.000 0.749 33 L CB -0.343 41.675 42.059 -0.068 0.000 0.901 33 L HN 0.508 nan 8.230 nan 0.000 0.433 34 T N -3.010 111.577 114.554 0.055 0.000 2.912 34 T HA 0.290 4.640 4.350 0.000 0.000 0.288 34 T C -0.268 174.476 174.700 0.074 0.000 1.030 34 T CA -0.950 61.200 62.100 0.083 0.000 1.020 34 T CB 2.095 71.075 68.868 0.186 0.000 1.056 34 T HN -0.088 nan 8.240 nan 0.000 0.480 35 K N 1.210 121.651 120.400 0.068 0.000 2.504 35 K HA 0.273 4.593 4.320 0.000 0.000 0.278 35 K C -1.097 175.544 176.600 0.069 0.000 1.025 35 K CA 0.091 56.416 56.287 0.063 0.000 1.093 35 K CB -0.027 32.516 32.500 0.072 0.000 0.873 35 K HN 0.483 nan 8.250 nan 0.000 0.483 36 V N 5.627 125.571 119.914 0.050 0.000 2.488 36 V HA 0.188 4.308 4.120 0.000 0.000 0.293 36 V C -0.715 175.402 176.094 0.038 0.000 1.027 36 V CA -0.990 61.336 62.300 0.042 0.000 0.862 36 V CB 1.549 33.387 31.823 0.025 0.000 1.008 36 V HN 0.570 nan 8.190 nan 0.000 0.428 37 V N 1.737 121.678 119.914 0.045 0.000 2.384 37 V HA 0.584 4.704 4.120 0.000 0.000 0.287 37 V C 0.333 176.447 176.094 0.033 0.000 1.020 37 V CA -0.449 61.874 62.300 0.038 0.000 0.850 37 V CB 0.727 32.576 31.823 0.044 0.000 0.987 37 V HN 0.975 nan 8.190 nan 0.000 0.436 38 N N 3.734 122.449 118.700 0.025 0.000 2.738 38 N HA -0.200 4.540 4.740 0.000 0.000 0.249 38 N C 1.097 176.618 175.510 0.018 0.000 1.047 38 N CA 0.498 53.560 53.050 0.021 0.000 0.707 38 N CB -1.158 37.343 38.487 0.022 0.000 0.937 38 N HN 1.877 nan 8.380 nan 0.000 0.545 39 G N -1.905 106.903 108.800 0.013 0.000 2.189 39 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 39 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 39 G C 0.049 174.944 174.900 -0.007 0.000 0.975 39 G CA 0.456 45.557 45.100 0.001 0.000 0.644 39 G HN 0.434 nan 8.290 nan 0.000 0.537 40 V N 2.741 122.665 119.914 0.016 0.000 2.409 40 V HA 0.521 4.641 4.120 0.000 0.000 0.291 40 V C -1.674 174.450 176.094 0.051 0.000 1.020 40 V CA -1.675 60.643 62.300 0.030 0.000 0.848 40 V CB 2.094 33.975 31.823 0.096 0.000 0.990 40 V HN 0.190 nan 8.190 nan 0.000 0.430 41 P HA 0.246 nan 4.420 nan 0.000 0.275 41 P C -0.263 177.125 177.300 0.147 0.000 1.227 41 P CA 0.107 63.246 63.100 0.066 0.000 0.781 41 P CB 1.139 32.847 31.700 0.014 0.000 0.906 42 T N -0.090 114.560 114.554 0.160 0.000 2.949 42 T HA 0.608 4.958 4.350 0.000 0.000 0.287 42 T C 0.123 175.011 174.700 0.314 0.000 1.034 42 T CA -0.711 61.518 62.100 0.214 0.000 1.018 42 T CB 0.904 69.896 68.868 0.207 0.000 1.135 42 T HN 0.524 nan 8.240 nan 0.000 0.532 43 W N 0.868 122.200 121.300 0.054 0.000 2.030 43 W HA 0.514 5.174 4.660 0.000 0.000 0.412 43 W C 0.331 176.863 176.519 0.021 0.000 1.715 43 W CA -1.464 55.902 57.345 0.036 0.000 1.895 43 W CB -1.456 28.012 29.460 0.015 0.000 1.381 43 W HN 0.859 nan 8.180 nan 0.000 0.717 44 N N -0.187 118.410 118.700 -0.172 0.000 2.721 44 N HA -0.241 4.499 4.740 0.000 0.000 0.249 44 N C -1.177 174.272 175.510 -0.101 0.000 1.072 44 N CA 1.234 54.087 53.050 -0.329 0.000 0.710 44 N CB -1.302 36.808 38.487 -0.628 0.000 0.993 44 N HN 0.669 nan 8.380 nan 0.000 0.547 45 S N -0.702 114.993 115.700 -0.008 0.000 2.482 45 S HA 0.803 5.273 4.470 0.000 0.000 0.303 45 S C -0.678 173.921 174.600 -0.001 0.000 1.091 45 S CA -0.012 58.198 58.200 0.017 0.000 1.057 45 S CB 1.356 64.600 63.200 0.073 0.000 1.031 45 S HN 0.236 nan 8.310 nan 0.000 0.485 46 T N 2.665 117.209 114.554 -0.016 0.000 2.952 46 T HA 0.744 5.094 4.350 0.000 0.000 0.305 46 T C -0.368 174.314 174.700 -0.030 0.000 1.064 46 T CA -0.710 61.371 62.100 -0.030 0.000 1.008 46 T CB 1.608 70.452 68.868 -0.040 0.000 1.078 46 T HN 0.883 nan 8.240 nan 0.000 0.459 47 G N 1.821 110.597 108.800 -0.041 0.000 2.718 47 G HA2 0.750 4.710 3.960 0.000 0.000 0.295 47 G HA3 0.750 4.710 3.960 0.000 0.000 0.295 47 G C -1.686 173.190 174.900 -0.041 0.000 1.421 47 G CA -0.938 44.140 45.100 -0.037 0.000 0.902 47 G HN 0.654 nan 8.290 nan 0.000 0.501 48 R N -0.630 119.857 120.500 -0.022 0.000 2.836 48 R HA 0.839 5.180 4.340 0.000 0.000 0.269 48 R C -1.049 175.261 176.300 0.018 0.000 1.010 48 R CA -0.960 55.151 56.100 0.019 0.000 0.930 48 R CB 2.635 32.963 30.300 0.047 0.000 1.218 48 R HN 0.886 nan 8.270 nan 0.000 0.473 49 A N 2.281 125.135 122.820 0.057 0.000 2.476 49 A HA 0.500 4.820 4.320 0.000 0.000 0.280 49 A C -1.350 176.269 177.584 0.058 0.000 1.081 49 A CA -0.681 51.368 52.037 0.020 0.000 0.753 49 A CB 0.932 19.901 19.000 -0.052 0.000 1.248 49 A HN 0.325 nan 8.150 nan 0.000 0.424 50 L N 1.472 122.720 121.223 0.041 0.000 2.334 50 L HA 0.443 4.783 4.340 0.000 0.000 0.272 50 L C -0.145 176.797 176.870 0.119 0.000 1.020 50 L CA -0.661 54.197 54.840 0.030 0.000 0.812 50 L CB 0.990 43.023 42.059 -0.042 0.000 1.264 50 L HN 0.778 nan 8.230 nan 0.000 0.439 51 Y N 0.974 121.289 120.300 0.026 0.000 2.402 51 Y HA 0.258 4.808 4.550 0.000 0.000 0.333 51 Y C 1.236 177.067 175.900 -0.115 0.000 1.076 51 Y CA -0.028 58.021 58.100 -0.085 0.000 1.299 51 Y CB 1.398 39.673 38.460 -0.307 0.000 1.197 51 Y HN 0.762 nan 8.280 nan 0.000 0.517 52 A N 5.681 128.152 122.820 -0.583 0.000 1.986 52 A HA -0.146 4.174 4.320 0.000 0.000 0.220 52 A C 0.896 178.234 177.584 -0.410 0.000 1.171 52 A CA 1.339 53.115 52.037 -0.435 0.000 0.640 52 A CB -0.427 18.342 19.000 -0.386 0.000 0.811 52 A HN 0.712 nan 8.150 nan 0.000 0.451 53 K N 0.397 120.423 120.400 -0.623 0.000 2.138 53 K HA 0.396 4.716 4.320 0.000 0.000 0.263 53 K C -2.764 173.825 176.600 -0.018 0.000 0.965 53 K CA -2.259 53.882 56.287 -0.242 0.000 0.868 53 K CB 1.315 33.717 32.500 -0.163 0.000 1.083 53 K HN 0.146 nan 8.250 nan 0.000 0.443 54 P HA 0.041 nan 4.420 nan 0.000 0.274 54 P C -0.661 176.673 177.300 0.057 0.000 1.231 54 P CA -0.442 62.659 63.100 0.001 0.000 0.790 54 P CB 0.939 32.618 31.700 -0.035 0.000 0.951 55 V N -0.624 119.316 119.914 0.044 0.000 2.628 55 V HA 0.459 4.580 4.120 0.000 0.000 0.306 55 V C -0.256 175.865 176.094 0.044 0.000 1.045 55 V CA -1.010 61.340 62.300 0.084 0.000 0.905 55 V CB 1.618 33.511 31.823 0.117 0.000 0.997 55 V HN 0.488 nan 8.190 nan 0.000 0.436 56 Q N 1.746 121.579 119.800 0.056 0.000 2.349 56 Q HA 0.424 4.764 4.340 0.000 0.000 0.254 56 Q C 0.676 176.728 176.000 0.088 0.000 0.980 56 Q CA -0.251 55.562 55.803 0.016 0.000 0.924 56 Q CB 1.823 30.559 28.738 -0.004 0.000 1.209 56 Q HN 1.040 nan 8.270 nan 0.000 0.445 57 V N 2.597 122.579 119.914 0.114 0.000 3.354 57 V HA 0.258 4.378 4.120 0.000 0.000 0.258 57 V C 0.160 176.493 176.094 0.400 0.000 1.159 57 V CA 0.038 62.499 62.300 0.267 0.000 1.125 57 V CB -0.483 31.525 31.823 0.309 0.000 0.774 57 V HN 0.681 nan 8.190 nan 0.000 0.464 58 W N -1.010 120.349 121.300 0.099 0.000 3.146 58 W HA 0.655 5.315 4.660 0.000 0.000 0.319 58 W C -2.357 174.203 176.519 0.068 0.000 1.258 58 W CA -0.894 56.506 57.345 0.092 0.000 1.189 58 W CB 1.288 30.804 29.460 0.093 0.000 1.412 58 W HN -0.025 nan 8.180 nan 0.000 0.567 59 D N 1.353 121.928 120.400 0.291 0.000 2.481 59 D HA 0.229 4.869 4.640 0.000 0.000 0.246 59 D C 1.213 177.653 176.300 0.232 0.000 1.109 59 D CA -0.182 53.879 54.000 0.102 0.000 0.845 59 D CB 2.132 42.987 40.800 0.091 0.000 1.160 59 D HN 0.378 nan 8.370 nan 0.000 0.534 60 S N 1.855 117.613 115.700 0.097 0.000 2.442 60 S HA -0.151 4.319 4.470 0.000 0.000 0.236 60 S C 1.562 176.256 174.600 0.156 0.000 1.007 60 S CA 1.172 59.514 58.200 0.237 0.000 0.965 60 S CB -0.212 63.047 63.200 0.099 0.000 0.773 60 S HN 0.485 nan 8.310 nan 0.000 0.504 61 T N 2.591 117.198 114.554 0.090 0.000 2.701 61 T HA -0.073 4.278 4.350 0.000 0.000 0.263 61 T C 2.274 177.021 174.700 0.080 0.000 1.040 61 T CA 2.001 64.142 62.100 0.068 0.000 1.147 61 T CB -0.938 67.955 68.868 0.041 0.000 0.865 61 T HN 0.838 nan 8.240 nan 0.000 0.426 62 T N -1.517 113.092 114.554 0.091 0.000 3.051 62 T HA 0.398 4.748 4.350 0.000 0.000 0.255 62 T C 1.934 176.698 174.700 0.107 0.000 1.085 62 T CA 0.929 63.080 62.100 0.086 0.000 1.109 62 T CB -0.119 68.795 68.868 0.078 0.000 0.921 62 T HN 0.582 nan 8.240 nan 0.000 0.488 63 G N 1.728 110.624 108.800 0.159 0.000 2.179 63 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 63 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 63 G C -0.073 174.925 174.900 0.164 0.000 0.977 63 G CA 0.019 45.220 45.100 0.169 0.000 0.641 63 G HN 0.709 nan 8.290 nan 0.000 0.533 64 N N -0.281 118.516 118.700 0.163 0.000 2.479 64 N HA 0.434 5.174 4.740 0.000 0.000 0.257 64 N C -0.075 175.569 175.510 0.223 0.000 1.232 64 N CA 0.063 53.204 53.050 0.151 0.000 0.920 64 N CB 1.444 40.004 38.487 0.121 0.000 1.105 64 N HN 0.138 nan 8.380 nan 0.000 0.444 65 V N 0.778 120.812 119.914 0.200 0.000 2.715 65 V HA 0.617 4.738 4.120 0.000 0.000 0.310 65 V C 0.196 176.444 176.094 0.256 0.000 1.054 65 V CA -0.976 61.487 62.300 0.272 0.000 0.928 65 V CB 1.566 33.531 31.823 0.236 0.000 1.007 65 V HN 0.774 nan 8.190 nan 0.000 0.437 66 A N 2.593 125.606 122.820 0.321 0.000 2.322 66 A HA 0.740 5.060 4.320 0.000 0.000 0.269 66 A C 0.249 178.056 177.584 0.371 0.000 1.094 66 A CA -0.213 52.003 52.037 0.298 0.000 0.807 66 A CB 0.600 19.782 19.000 0.303 0.000 1.047 66 A HN 0.759 nan 8.150 nan 0.000 0.487 67 S N -0.232 115.618 115.700 0.250 0.000 2.549 67 S HA 0.821 5.291 4.470 0.000 0.000 0.297 67 S C -0.796 173.943 174.600 0.231 0.000 1.115 67 S CA -0.270 58.026 58.200 0.160 0.000 1.059 67 S CB 0.841 64.041 63.200 -0.000 0.000 1.046 67 S HN 0.864 nan 8.310 nan 0.000 0.506 68 F N -0.213 119.790 119.950 0.088 0.000 2.686 68 F HA 0.815 5.342 4.527 0.000 0.000 0.311 68 F C -0.986 174.747 175.800 -0.112 0.000 1.128 68 F CA -0.990 56.955 58.000 -0.092 0.000 0.946 68 F CB 1.349 40.292 39.000 -0.094 0.000 1.336 68 F HN 0.522 nan 8.300 nan 0.000 0.457 69 E N 0.685 120.861 120.200 -0.040 0.000 2.290 69 E HA 0.524 4.874 4.350 0.000 0.000 0.274 69 E C -1.917 174.649 176.600 -0.056 0.000 0.889 69 E CA -0.635 55.718 56.400 -0.078 0.000 0.760 69 E CB 2.338 31.952 29.700 -0.143 0.000 1.206 69 E HN 0.932 nan 8.360 nan 0.000 0.419 70 T N 3.257 117.869 114.554 0.097 0.000 2.933 70 T HA 0.603 4.953 4.350 0.000 0.000 0.305 70 T C -1.404 173.404 174.700 0.179 0.000 1.092 70 T CA -0.581 61.644 62.100 0.208 0.000 1.008 70 T CB 0.875 70.040 68.868 0.495 0.000 1.102 70 T HN 0.467 nan 8.240 nan 0.000 0.469 71 R N 2.646 123.304 120.500 0.264 0.000 2.744 71 R HA 0.817 5.157 4.340 0.000 0.000 0.279 71 R C -1.290 175.282 176.300 0.454 0.000 0.977 71 R CA -0.813 55.381 56.100 0.156 0.000 0.906 71 R CB 1.848 32.172 30.300 0.040 0.000 1.197 71 R HN 0.659 nan 8.270 nan 0.000 0.463 72 F N -2.212 117.885 119.950 0.244 0.000 2.741 72 F HA 0.632 5.159 4.527 0.000 0.000 0.311 72 F C -1.302 174.557 175.800 0.099 0.000 1.149 72 F CA -0.979 57.197 58.000 0.293 0.000 0.930 72 F CB 1.713 40.964 39.000 0.418 0.000 1.312 72 F HN 0.236 nan 8.300 nan 0.000 0.450 73 S N 1.464 117.354 115.700 0.316 0.000 2.500 73 S HA 0.830 5.300 4.470 0.000 0.000 0.301 73 S C -1.267 173.454 174.600 0.202 0.000 1.092 73 S CA -0.597 57.641 58.200 0.064 0.000 1.030 73 S CB 1.511 64.721 63.200 0.018 0.000 1.031 73 S HN 0.741 nan 8.310 nan 0.000 0.483 74 F N -0.203 119.780 119.950 0.056 0.000 2.675 74 F HA 0.918 5.445 4.527 0.000 0.000 0.324 74 F C -0.477 175.337 175.800 0.023 0.000 1.106 74 F CA -1.175 56.841 58.000 0.027 0.000 0.970 74 F CB 1.267 40.269 39.000 0.003 0.000 1.385 74 F HN 0.446 nan 8.300 nan 0.000 0.489 75 S N 0.841 116.837 115.700 0.493 0.000 2.572 75 S HA 0.761 5.231 4.470 0.000 0.000 0.274 75 S C -1.626 173.171 174.600 0.329 0.000 1.150 75 S CA -0.576 57.829 58.200 0.342 0.000 0.944 75 S CB 0.888 64.177 63.200 0.148 0.000 1.071 75 S HN 0.676 nan 8.310 nan 0.000 0.479 76 I N 4.063 124.815 120.570 0.304 0.000 2.410 76 I HA 0.495 4.666 4.170 0.000 0.000 0.286 76 I C 0.003 176.152 176.117 0.053 0.000 1.009 76 I CA -0.610 60.760 61.300 0.118 0.000 1.111 76 I CB 1.808 39.901 38.000 0.155 0.000 1.262 76 I HN 0.453 nan 8.210 nan 0.000 0.443 77 R N 5.443 125.922 120.500 -0.035 0.000 2.338 77 R HA 0.435 4.775 4.340 0.000 0.000 0.317 77 R C -0.861 175.376 176.300 -0.106 0.000 0.968 77 R CA -0.524 55.543 56.100 -0.056 0.000 0.849 77 R CB 1.257 31.518 30.300 -0.066 0.000 1.128 77 R HN 0.578 nan 8.270 nan 0.000 0.448 78 Q N 5.177 124.921 119.800 -0.095 0.000 2.506 78 Q HA 0.211 4.551 4.340 0.000 0.000 0.242 78 Q C -1.898 173.992 176.000 -0.183 0.000 1.060 78 Q CA -1.857 53.878 55.803 -0.113 0.000 0.826 78 Q CB 1.907 30.622 28.738 -0.039 0.000 1.169 78 Q HN 0.487 nan 8.270 nan 0.000 0.521 79 P HA -0.125 nan 4.420 nan 0.000 0.217 79 P C -0.452 176.530 177.300 -0.531 0.000 1.150 79 P CA 1.115 63.864 63.100 -0.586 0.000 0.832 79 P CB 0.301 31.369 31.700 -1.054 0.000 0.787 80 F N 0.019 119.954 119.950 -0.025 0.000 2.311 80 F HA 0.324 4.851 4.527 0.000 0.000 0.371 80 F C -1.310 174.473 175.800 -0.028 0.000 1.083 80 F CA -3.083 54.896 58.000 -0.035 0.000 1.113 80 F CB 0.342 39.310 39.000 -0.054 0.000 1.349 80 F HN -0.051 nan 8.300 nan 0.000 0.470 81 P HA -0.129 nan 4.420 nan 0.000 0.222 81 P C 0.211 177.550 177.300 0.064 0.000 1.147 81 P CA 1.084 64.222 63.100 0.063 0.000 0.790 81 P CB 0.604 32.327 31.700 0.038 0.000 0.780 82 R N -0.791 119.749 120.500 0.067 0.000 2.750 82 R HA 0.358 4.698 4.340 0.000 0.000 0.281 82 R C -2.059 174.219 176.300 -0.037 0.000 0.972 82 R CA -2.224 53.889 56.100 0.022 0.000 0.912 82 R CB 0.803 31.111 30.300 0.013 0.000 1.187 82 R HN -0.127 nan 8.270 nan 0.000 0.464 83 P HA 0.021 nan 4.420 nan 0.000 0.224 83 P C -0.615 176.712 177.300 0.046 0.000 1.157 83 P CA 0.920 63.982 63.100 -0.062 0.000 0.799 83 P CB 0.293 31.928 31.700 -0.108 0.000 0.809 84 H N -4.520 114.622 119.070 0.119 0.000 3.174 84 H HA 0.298 4.854 4.556 0.000 0.000 0.307 84 H C -3.472 171.982 175.328 0.211 0.000 1.116 84 H CA -2.127 54.014 56.048 0.155 0.000 1.489 84 H CB 0.001 29.884 29.762 0.201 0.000 2.104 84 H HN -0.202 nan 8.280 nan 0.000 0.414 85 P HA 0.492 nan 4.420 nan 0.000 0.272 85 P C -0.675 176.825 177.300 0.333 0.000 1.223 85 P CA 0.072 63.307 63.100 0.225 0.000 0.784 85 P CB 1.043 32.828 31.700 0.142 0.000 0.923 86 A N 1.173 124.159 122.820 0.277 0.000 2.612 86 A HA 0.448 4.768 4.320 0.000 0.000 0.293 86 A C -0.247 177.509 177.584 0.286 0.000 1.075 86 A CA -0.358 51.842 52.037 0.272 0.000 0.680 86 A CB 0.982 20.027 19.000 0.075 0.000 1.279 86 A HN 0.447 nan 8.150 nan 0.000 0.411 87 D N -0.407 120.177 120.400 0.306 0.000 2.470 87 D HA 0.413 5.053 4.640 0.000 0.000 0.238 87 D C 0.806 177.380 176.300 0.457 0.000 1.054 87 D CA 1.650 55.815 54.000 0.275 0.000 0.896 87 D CB 1.428 42.287 40.800 0.097 0.000 1.118 87 D HN 1.333 nan 8.370 nan 0.000 0.497 88 G N 0.673 109.747 108.800 0.457 0.000 2.359 88 G HA2 0.279 4.239 3.960 0.000 0.000 0.303 88 G HA3 0.279 4.239 3.960 0.000 0.000 0.303 88 G C -1.912 172.966 174.900 -0.036 0.000 1.293 88 G CA -0.468 44.847 45.100 0.358 0.000 0.964 88 G HN 0.181 nan 8.290 nan 0.000 0.531 89 L N -1.782 119.373 121.223 -0.115 0.000 2.376 89 L HA 1.014 5.354 4.340 0.000 0.000 0.258 89 L C 0.043 176.794 176.870 -0.198 0.000 1.013 89 L CA -1.140 53.567 54.840 -0.221 0.000 0.822 89 L CB 1.943 43.909 42.059 -0.154 0.000 1.388 89 L HN 1.932 nan 8.230 nan 0.000 0.413 90 V N -1.096 118.739 119.914 -0.131 0.000 3.130 90 V HA 0.709 4.829 4.120 0.000 0.000 0.310 90 V C -1.310 174.926 176.094 0.237 0.000 1.158 90 V CA -0.622 61.685 62.300 0.012 0.000 1.029 90 V CB 1.900 33.600 31.823 -0.205 0.000 1.057 90 V HN 0.978 nan 8.190 nan 0.000 0.436 91 F N 4.976 125.022 119.950 0.160 0.000 2.458 91 F HA 0.917 5.444 4.527 0.000 0.000 0.336 91 F C -0.966 174.937 175.800 0.172 0.000 1.114 91 F CA -1.351 56.629 58.000 -0.035 0.000 0.987 91 F CB 1.572 40.594 39.000 0.037 0.000 1.130 91 F HN 0.777 nan 8.300 nan 0.000 0.458 92 F N 5.010 124.459 119.950 -0.835 0.000 2.664 92 F HA 0.828 5.355 4.527 0.000 0.000 0.317 92 F C -1.997 173.438 175.800 -0.607 0.000 1.108 92 F CA -2.276 55.428 58.000 -0.494 0.000 0.957 92 F CB 1.092 39.953 39.000 -0.232 0.000 1.365 92 F HN 0.283 nan 8.300 nan 0.000 0.475 93 I N 1.920 122.302 120.570 -0.315 0.000 2.499 93 I HA 0.785 4.956 4.170 0.000 0.000 0.288 93 I C -0.576 175.539 176.117 -0.004 0.000 1.048 93 I CA -0.868 60.230 61.300 -0.337 0.000 1.062 93 I CB 1.560 39.457 38.000 -0.171 0.000 1.238 93 I HN 1.044 nan 8.210 nan 0.000 0.426 94 A N 7.000 129.777 122.820 -0.073 0.000 2.593 94 A HA 0.922 5.243 4.320 0.000 0.000 0.290 94 A C -2.968 174.617 177.584 0.002 0.000 1.126 94 A CA -1.702 50.414 52.037 0.132 0.000 0.695 94 A CB 1.663 20.847 19.000 0.306 0.000 1.290 94 A HN 0.362 nan 8.150 nan 0.000 0.414 95 P HA 0.260 nan 4.420 nan 0.000 0.270 95 P C -2.483 174.752 177.300 -0.108 0.000 1.223 95 P CA -0.719 62.361 63.100 -0.033 0.000 0.785 95 P CB 0.017 31.711 31.700 -0.010 0.000 0.923 96 P HA 0.052 nan 4.420 nan 0.000 0.274 96 P C 0.236 177.465 177.300 -0.119 0.000 1.237 96 P CA 0.512 63.547 63.100 -0.108 0.000 0.793 96 P CB -0.141 31.507 31.700 -0.086 0.000 0.977 97 N N -1.870 116.761 118.700 -0.115 0.000 2.754 97 N HA -0.137 4.603 4.740 0.000 0.000 0.248 97 N C 0.210 175.635 175.510 -0.143 0.000 1.093 97 N CA 1.280 54.265 53.050 -0.108 0.000 0.699 97 N CB -2.775 35.663 38.487 -0.082 0.000 1.016 97 N HN 0.960 nan 8.380 nan 0.000 0.552 98 T N -3.219 111.207 114.554 -0.214 0.000 2.929 98 T HA 0.662 5.012 4.350 0.000 0.000 0.284 98 T C -0.319 174.265 174.700 -0.194 0.000 1.014 98 T CA -0.555 61.343 62.100 -0.337 0.000 1.051 98 T CB 1.795 70.139 68.868 -0.873 0.000 1.028 98 T HN 0.420 nan 8.240 nan 0.000 0.485 99 Q N 1.474 121.207 119.800 -0.111 0.000 2.215 99 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 99 Q C 0.007 176.025 176.000 0.030 0.000 0.972 99 Q CA -0.582 55.203 55.803 -0.031 0.000 0.889 99 Q CB 1.372 30.098 28.738 -0.019 0.000 1.281 99 Q HN 0.858 nan 8.270 nan 0.000 0.456 100 T N 1.165 115.722 114.554 0.004 0.000 2.891 100 T HA 0.171 4.521 4.350 0.000 0.000 0.296 100 T C 0.701 175.398 174.700 -0.005 0.000 1.025 100 T CA 0.448 62.543 62.100 -0.007 0.000 1.149 100 T CB 0.249 69.098 68.868 -0.032 0.000 1.007 100 T HN 0.644 nan 8.240 nan 0.000 0.528 101 G N 1.791 110.572 108.800 -0.032 0.000 2.531 101 G HA2 0.406 4.366 3.960 0.000 0.000 0.253 101 G HA3 0.406 4.366 3.960 0.000 0.000 0.253 101 G C -0.131 174.712 174.900 -0.094 0.000 1.439 101 G CA -0.615 44.424 45.100 -0.101 0.000 1.056 101 G HN 0.703 nan 8.290 nan 0.000 0.555 102 E N -1.195 118.933 120.200 -0.120 0.000 2.404 102 E HA 0.429 4.779 4.350 0.000 0.000 0.261 102 E C 1.032 177.655 176.600 0.038 0.000 1.074 102 E CA 0.646 57.021 56.400 -0.041 0.000 0.917 102 E CB 0.775 30.445 29.700 -0.050 0.000 0.965 102 E HN 0.494 nan 8.360 nan 0.000 0.433 103 G N 1.437 110.252 108.800 0.024 0.000 2.735 103 G HA2 0.439 4.399 3.960 0.000 0.000 0.192 103 G HA3 0.439 4.399 3.960 0.000 0.000 0.192 103 G C 0.594 175.489 174.900 -0.008 0.000 1.547 103 G CA -0.092 45.007 45.100 -0.002 0.000 1.080 103 G HN 0.904 nan 8.290 nan 0.000 0.569 104 G N -0.758 107.991 108.800 -0.085 0.000 2.594 104 G HA2 0.027 3.987 3.960 0.000 0.000 0.297 104 G HA3 0.027 3.987 3.960 0.000 0.000 0.297 104 G C 1.428 176.155 174.900 -0.289 0.000 1.273 104 G CA 0.966 45.959 45.100 -0.178 0.000 0.974 104 G HN 1.762 nan 8.290 nan 0.000 0.552 105 G N -1.484 107.070 108.800 -0.410 0.000 2.653 105 G HA2 0.147 4.107 3.960 0.000 0.000 0.212 105 G HA3 0.147 4.107 3.960 0.000 0.000 0.212 105 G C 1.135 175.505 174.900 -0.882 0.000 1.138 105 G CA 1.581 46.333 45.100 -0.580 0.000 0.782 105 G HN 0.560 nan 8.290 nan 0.000 0.535 106 Y N -1.152 118.906 120.300 -0.402 0.000 2.457 106 Y HA 0.295 4.846 4.550 0.000 0.000 0.263 106 Y C 1.133 176.898 175.900 -0.224 0.000 1.164 106 Y CA -1.662 56.264 58.100 -0.290 0.000 1.274 106 Y CB -0.156 38.270 38.460 -0.057 0.000 1.097 106 Y HN 0.179 nan 8.280 nan 0.000 0.523 107 F N -0.957 119.029 119.950 0.060 0.000 2.945 107 F HA -0.325 4.202 4.527 0.000 0.000 0.334 107 F C 1.738 177.454 175.800 -0.140 0.000 0.683 107 F CA 1.078 59.038 58.000 -0.066 0.000 1.044 107 F CB -1.795 37.152 39.000 -0.088 0.000 1.478 107 F HN 0.140 nan 8.300 nan 0.000 0.324 108 G N 0.115 108.935 108.800 0.033 0.000 2.157 108 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 108 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 108 G C 0.722 175.510 174.900 -0.186 0.000 0.979 108 G CA 0.391 45.449 45.100 -0.070 0.000 0.650 108 G HN 1.039 nan 8.290 nan 0.000 0.529 109 I N -3.942 116.475 120.570 -0.254 0.000 4.187 109 I HA 0.532 4.703 4.170 0.000 0.000 0.326 109 I C 0.665 176.476 176.117 -0.510 0.000 1.302 109 I CA -0.484 60.515 61.300 -0.502 0.000 1.196 109 I CB 0.412 37.845 38.000 -0.945 0.000 1.095 109 I HN 0.033 nan 8.210 nan 0.000 0.411 110 Y N 3.179 123.222 120.300 -0.428 0.000 2.331 110 Y HA 0.466 5.016 4.550 0.000 0.000 0.338 110 Y C -0.611 175.025 175.900 -0.440 0.000 0.992 110 Y CA -1.317 56.539 58.100 -0.407 0.000 1.121 110 Y CB 1.068 39.385 38.460 -0.239 0.000 1.184 110 Y HN 0.083 nan 8.280 nan 0.000 0.469 111 N N 7.700 125.794 118.700 -1.011 0.000 2.573 111 N HA 0.282 5.022 4.740 0.000 0.000 0.262 111 N C -2.390 172.568 175.510 -0.920 0.000 1.029 111 N CA -2.033 50.568 53.050 -0.747 0.000 0.882 111 N CB 1.686 39.921 38.487 -0.421 0.000 1.204 111 N HN 0.369 nan 8.380 nan 0.000 0.519 112 P HA -0.170 nan 4.420 nan 0.000 0.217 112 P C 1.318 178.412 177.300 -0.344 0.000 1.148 112 P CA 0.716 63.464 63.100 -0.586 0.000 0.828 112 P CB 0.357 31.844 31.700 -0.354 0.000 0.783 113 L N -0.767 120.285 121.223 -0.284 0.000 1.961 113 L HA -0.063 4.278 4.340 0.000 0.000 0.209 113 L C 1.273 178.046 176.870 -0.162 0.000 1.075 113 L CA 2.260 56.993 54.840 -0.177 0.000 0.749 113 L CB -2.207 39.770 42.059 -0.137 0.000 0.890 113 L HN 0.073 nan 8.230 nan 0.000 0.433 114 S N 0.350 115.950 115.700 -0.166 0.000 2.217 114 S HA 0.410 4.880 4.470 0.000 0.000 0.168 114 S C -2.415 172.103 174.600 -0.136 0.000 1.526 114 S CA -1.309 56.827 58.200 -0.106 0.000 1.150 114 S CB 0.334 63.510 63.200 -0.041 0.000 1.158 114 S HN 0.129 nan 8.310 nan 0.000 0.473 115 P HA 0.150 nan 4.420 nan 0.000 0.268 115 P C -0.925 176.332 177.300 -0.072 0.000 1.204 115 P CA -0.051 62.864 63.100 -0.307 0.000 0.768 115 P CB 0.080 31.599 31.700 -0.300 0.000 0.842 116 Y N 2.224 122.546 120.300 0.037 0.000 2.509 116 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 116 Y C -2.429 173.591 175.900 0.201 0.000 1.038 116 Y CA -3.779 54.377 58.100 0.093 0.000 1.089 116 Y CB -0.018 38.492 38.460 0.082 0.000 1.241 116 Y HN 0.231 nan 8.280 nan 0.000 0.468 117 P HA 0.293 nan 4.420 nan 0.000 0.272 117 P C -1.126 176.444 177.300 0.451 0.000 1.223 117 P CA 0.226 63.472 63.100 0.244 0.000 0.784 117 P CB 0.895 32.685 31.700 0.151 0.000 0.923 118 F N -1.191 118.878 119.950 0.198 0.000 2.744 118 F HA 0.556 5.083 4.527 0.000 0.000 0.311 118 F C -2.188 173.705 175.800 0.155 0.000 1.144 118 F CA -1.269 56.864 58.000 0.222 0.000 0.938 118 F CB 0.527 39.724 39.000 0.328 0.000 1.292 118 F HN 0.067 nan 8.300 nan 0.000 0.444 119 V N 2.003 122.154 119.914 0.396 0.000 2.540 119 V HA 0.977 5.097 4.120 0.000 0.000 0.302 119 V C -0.336 176.011 176.094 0.421 0.000 1.035 119 V CA -0.195 62.265 62.300 0.267 0.000 0.873 119 V CB 1.080 32.998 31.823 0.159 0.000 0.992 119 V HN 1.371 nan 8.190 nan 0.000 0.428 120 A N 3.690 126.760 122.820 0.417 0.000 2.587 120 A HA 0.903 5.224 4.320 0.000 0.000 0.293 120 A C -1.502 176.264 177.584 0.304 0.000 1.087 120 A CA -0.583 51.683 52.037 0.382 0.000 0.692 120 A CB 2.188 21.425 19.000 0.395 0.000 1.291 120 A HN 0.643 nan 8.150 nan 0.000 0.407 121 V N 2.252 122.356 119.914 0.316 0.000 2.378 121 V HA 0.449 4.570 4.120 0.000 0.000 0.288 121 V C -0.113 176.015 176.094 0.057 0.000 1.016 121 V CA -0.347 62.077 62.300 0.207 0.000 0.840 121 V CB 1.228 33.253 31.823 0.336 0.000 0.994 121 V HN 1.008 nan 8.190 nan 0.000 0.431 122 E N 4.054 124.170 120.200 -0.140 0.000 2.212 122 E HA 0.660 5.010 4.350 0.000 0.000 0.270 122 E C -1.617 174.664 176.600 -0.533 0.000 0.956 122 E CA -0.750 55.478 56.400 -0.285 0.000 0.825 122 E CB 1.945 31.495 29.700 -0.251 0.000 1.167 122 E HN 0.406 nan 8.360 nan 0.000 0.400 123 F N 1.468 121.389 119.950 -0.048 0.000 2.564 123 F HA 0.210 4.738 4.527 0.000 0.000 0.368 123 F C -0.309 175.537 175.800 0.078 0.000 1.127 123 F CA -0.895 57.179 58.000 0.122 0.000 1.170 123 F CB 1.187 40.196 39.000 0.015 0.000 1.397 123 F HN 0.441 nan 8.300 nan 0.000 0.493 124 D N 1.326 121.777 120.400 0.084 0.000 2.277 124 D HA 0.152 4.792 4.640 0.000 0.000 0.249 124 D C 1.014 177.292 176.300 -0.037 0.000 1.134 124 D CA 0.238 54.265 54.000 0.045 0.000 0.863 124 D CB 1.590 42.296 40.800 -0.158 0.000 1.143 124 D HN 0.559 nan 8.370 nan 0.000 0.458 125 T N 0.728 115.365 114.554 0.139 0.000 2.985 125 T HA 0.187 4.537 4.350 0.000 0.000 0.254 125 T C 0.372 175.156 174.700 0.140 0.000 1.021 125 T CA -0.432 61.730 62.100 0.104 0.000 0.957 125 T CB -0.046 68.940 68.868 0.197 0.000 1.047 125 T HN 0.235 nan 8.240 nan 0.000 0.511 126 F N 2.194 122.152 119.950 0.013 0.000 2.507 126 F HA 0.616 5.143 4.527 0.000 0.000 0.325 126 F C -0.109 175.628 175.800 -0.106 0.000 1.116 126 F CA -1.601 56.379 58.000 -0.033 0.000 0.930 126 F CB 1.718 40.706 39.000 -0.020 0.000 1.146 126 F HN -0.141 nan 8.300 nan 0.000 0.447 127 R N 5.285 125.263 120.500 -0.870 0.000 2.272 127 R HA 0.273 4.613 4.340 0.000 0.000 0.334 127 R C -0.756 175.079 176.300 -0.775 0.000 1.117 127 R CA -0.131 55.593 56.100 -0.627 0.000 0.966 127 R CB -0.207 29.816 30.300 -0.462 0.000 1.049 127 R HN 0.794 nan 8.270 nan 0.000 0.477 128 N N 0.233 118.589 118.700 -0.574 0.000 2.364 128 N HA 0.031 4.771 4.740 0.000 0.000 0.264 128 N C 1.267 176.309 175.510 -0.781 0.000 1.263 128 N CA 0.076 52.655 53.050 -0.784 0.000 0.959 128 N CB 0.799 38.307 38.487 -1.633 0.000 1.204 128 N HN 0.540 nan 8.380 nan 0.000 0.550 129 T N -2.507 111.625 114.554 -0.703 0.000 2.759 129 T HA -0.195 4.155 4.350 0.000 0.000 0.269 129 T C 1.278 175.869 174.700 -0.182 0.000 1.042 129 T CA 1.420 63.330 62.100 -0.317 0.000 1.140 129 T CB -0.534 68.274 68.868 -0.099 0.000 0.864 129 T HN 0.796 nan 8.240 nan 0.000 0.455 130 W N 1.288 122.572 121.300 -0.028 0.000 3.256 130 W HA 0.518 5.178 4.660 0.000 0.000 0.269 130 W C -0.623 175.883 176.519 -0.021 0.000 1.310 130 W CA -1.117 56.214 57.345 -0.024 0.000 1.673 130 W CB -0.272 29.174 29.460 -0.022 0.000 1.115 130 W HN -0.078 nan 8.180 nan 0.000 0.686 131 D N 2.428 122.723 120.400 -0.175 0.000 2.229 131 D HA 0.276 4.916 4.640 0.000 0.000 0.249 131 D C -1.843 174.418 176.300 -0.065 0.000 1.027 131 D CA -1.748 52.224 54.000 -0.047 0.000 0.923 131 D CB 1.564 42.343 40.800 -0.035 0.000 1.174 131 D HN -0.137 nan 8.370 nan 0.000 0.443 132 P HA 0.117 nan 4.420 nan 0.000 0.297 132 P C -0.383 176.911 177.300 -0.010 0.000 1.307 132 P CA -0.631 62.414 63.100 -0.092 0.000 0.773 132 P CB 0.745 32.346 31.700 -0.165 0.000 1.265 133 Q N 0.301 120.101 119.800 0.000 0.000 2.369 133 Q HA 0.074 4.414 4.340 0.000 0.000 0.295 133 Q C -0.574 175.502 176.000 0.126 0.000 1.075 133 Q CA 0.263 56.077 55.803 0.019 0.000 0.941 133 Q CB -0.120 28.618 28.738 0.001 0.000 1.260 133 Q HN 0.306 nan 8.270 nan 0.000 0.417 134 I N 0.692 121.273 120.570 0.017 0.000 2.797 134 I HA 0.641 4.811 4.170 0.000 0.000 0.307 134 I C -2.586 173.429 176.117 -0.170 0.000 1.033 134 I CA -2.929 58.332 61.300 -0.065 0.000 1.071 134 I CB 1.021 38.937 38.000 -0.141 0.000 1.255 134 I HN 0.489 nan 8.210 nan 0.000 0.445 135 P HA 0.383 nan 4.420 nan 0.000 0.276 135 P C -1.330 175.687 177.300 -0.472 0.000 1.244 135 P CA -0.054 62.721 63.100 -0.542 0.000 0.801 135 P CB 0.465 31.581 31.700 -0.974 0.000 1.006 136 H N -0.768 118.245 119.070 -0.096 0.000 3.016 136 H HA 0.534 5.090 4.556 0.000 0.000 0.362 136 H C -1.109 174.445 175.328 0.376 0.000 1.233 136 H CA -0.983 55.166 56.048 0.169 0.000 1.124 136 H CB 0.812 30.631 29.762 0.094 0.000 1.850 136 H HN 0.166 nan 8.280 nan 0.000 0.549 137 I N 1.129 121.975 120.570 0.461 0.000 2.428 137 I HA 0.504 4.674 4.170 0.000 0.000 0.296 137 I C 0.530 176.739 176.117 0.154 0.000 0.985 137 I CA -0.335 61.008 61.300 0.072 0.000 1.260 137 I CB 1.793 39.773 38.000 -0.034 0.000 1.389 137 I HN 0.784 nan 8.210 nan 0.000 0.484 138 G N 5.804 114.635 108.800 0.051 0.000 2.696 138 G HA2 0.691 4.652 3.960 0.000 0.000 0.295 138 G HA3 0.691 4.652 3.960 0.000 0.000 0.295 138 G C -1.270 173.676 174.900 0.077 0.000 1.398 138 G CA -0.494 44.681 45.100 0.124 0.000 0.920 138 G HN 0.442 nan 8.290 nan 0.000 0.492 139 I N 1.853 122.482 120.570 0.098 0.000 2.330 139 I HA 0.274 4.445 4.170 0.000 0.000 0.289 139 I C -0.990 175.197 176.117 0.117 0.000 1.001 139 I CA -0.746 60.623 61.300 0.115 0.000 1.193 139 I CB 1.749 39.815 38.000 0.109 0.000 1.345 139 I HN 0.260 nan 8.210 nan 0.000 0.461 140 D N 6.741 127.234 120.400 0.154 0.000 2.256 140 D HA 0.441 5.081 4.640 0.000 0.000 0.246 140 D C -0.629 175.697 176.300 0.044 0.000 1.042 140 D CA -0.258 53.826 54.000 0.140 0.000 0.841 140 D CB 2.964 43.945 40.800 0.302 0.000 1.223 140 D HN 0.039 nan 8.370 nan 0.000 0.470 141 V N 3.361 123.208 119.914 -0.112 0.000 2.419 141 V HA 0.194 4.314 4.120 0.000 0.000 0.287 141 V C 0.323 176.149 176.094 -0.447 0.000 1.017 141 V CA -0.816 61.344 62.300 -0.233 0.000 0.844 141 V CB 1.054 32.812 31.823 -0.108 0.000 1.011 141 V HN 0.537 nan 8.190 nan 0.000 0.429 142 N N 2.004 120.142 118.700 -0.937 0.000 2.857 142 N HA -0.183 4.557 4.740 0.000 0.000 0.242 142 N C 0.210 175.342 175.510 -0.630 0.000 0.983 142 N CA 1.698 54.212 53.050 -0.893 0.000 0.934 142 N CB -0.774 37.505 38.487 -0.347 0.000 1.115 142 N HN 1.068 nan 8.380 nan 0.000 0.593 143 S N -2.979 112.385 115.700 -0.560 0.000 2.587 143 S HA 0.517 4.987 4.470 0.000 0.000 0.269 143 S C 0.488 175.026 174.600 -0.103 0.000 1.154 143 S CA -0.352 57.634 58.200 -0.355 0.000 0.824 143 S CB 1.916 64.882 63.200 -0.391 0.000 1.118 143 S HN 0.343 nan 8.310 nan 0.000 0.462 144 V N -1.478 118.306 119.914 -0.218 0.000 3.577 144 V HA 0.494 4.614 4.120 0.000 0.000 0.294 144 V C 0.209 176.251 176.094 -0.086 0.000 1.317 144 V CA 0.040 62.340 62.300 0.000 0.000 1.169 144 V CB -1.081 30.774 31.823 0.054 0.000 1.011 144 V HN 0.685 nan 8.190 nan 0.000 0.426 145 I N 2.273 122.717 120.570 -0.210 0.000 2.276 145 I HA 0.259 4.429 4.170 0.000 0.000 0.290 145 I C 0.491 176.605 176.117 -0.006 0.000 1.109 145 I CA -0.100 61.138 61.300 -0.104 0.000 1.229 145 I CB 0.482 38.379 38.000 -0.171 0.000 1.452 145 I HN 0.159 nan 8.210 nan 0.000 0.497 146 S N 3.060 118.806 115.700 0.077 0.000 2.573 146 S HA -0.069 4.401 4.470 0.000 0.000 0.297 146 S C 1.659 176.280 174.600 0.034 0.000 1.280 146 S CA 0.160 58.403 58.200 0.072 0.000 1.061 146 S CB 0.777 64.036 63.200 0.098 0.000 0.812 146 S HN 0.803 nan 8.310 nan 0.000 0.500 147 T N -0.120 114.453 114.554 0.031 0.000 2.942 147 T HA 0.104 4.454 4.350 0.000 0.000 0.265 147 T C 0.402 175.119 174.700 0.028 0.000 1.062 147 T CA 0.686 62.799 62.100 0.021 0.000 1.139 147 T CB -0.028 68.853 68.868 0.022 0.000 0.883 147 T HN 0.384 nan 8.240 nan 0.000 0.468 148 K N 1.014 121.439 120.400 0.041 0.000 2.502 148 K HA 0.616 4.936 4.320 0.000 0.000 0.257 148 K C -1.010 175.616 176.600 0.043 0.000 0.938 148 K CA -0.390 55.922 56.287 0.041 0.000 0.819 148 K CB 2.526 35.059 32.500 0.055 0.000 1.333 148 K HN 0.358 nan 8.250 nan 0.000 0.434 149 T N -1.702 112.869 114.554 0.029 0.000 2.883 149 T HA 0.764 5.114 4.350 0.000 0.000 0.301 149 T C -1.519 173.223 174.700 0.070 0.000 1.158 149 T CA -0.854 61.262 62.100 0.028 0.000 1.007 149 T CB 1.546 70.339 68.868 -0.124 0.000 1.186 149 T HN 0.303 nan 8.240 nan 0.000 0.499 150 V N 2.914 122.911 119.914 0.138 0.000 2.777 150 V HA 0.715 4.836 4.120 0.000 0.000 0.306 150 V C -2.727 173.523 176.094 0.260 0.000 1.112 150 V CA -2.155 60.255 62.300 0.182 0.000 0.917 150 V CB 2.665 34.609 31.823 0.202 0.000 1.018 150 V HN 0.973 nan 8.190 nan 0.000 0.426 151 P HA 0.476 nan 4.420 nan 0.000 0.279 151 P C -1.421 175.991 177.300 0.186 0.000 1.252 151 P CA -0.118 63.096 63.100 0.190 0.000 0.811 151 P CB 1.202 32.976 31.700 0.123 0.000 1.035 152 F N -2.318 117.556 119.950 -0.127 0.000 2.668 152 F HA 0.593 5.120 4.527 0.000 0.000 0.309 152 F C -1.279 174.419 175.800 -0.171 0.000 1.117 152 F CA -0.909 56.769 58.000 -0.537 0.000 0.951 152 F CB 0.852 39.261 39.000 -0.984 0.000 1.323 152 F HN 0.026 nan 8.300 nan 0.000 0.451 153 T N 4.076 118.683 114.554 0.088 0.000 2.743 153 T HA 0.456 4.807 4.350 0.000 0.000 0.292 153 T C -0.614 174.114 174.700 0.048 0.000 0.972 153 T CA -0.354 61.770 62.100 0.041 0.000 0.967 153 T CB 0.981 69.919 68.868 0.117 0.000 0.926 153 T HN 0.726 nan 8.240 nan 0.000 0.459 154 L N 3.383 124.573 121.223 -0.055 0.000 2.456 154 L HA 0.302 4.642 4.340 0.000 0.000 0.272 154 L C 0.152 176.792 176.870 -0.383 0.000 1.189 154 L CA -0.080 54.705 54.840 -0.092 0.000 0.846 154 L CB 0.487 42.595 42.059 0.082 0.000 1.111 154 L HN 0.518 nan 8.230 nan 0.000 0.475 155 D N 3.416 123.375 120.400 -0.734 0.000 2.479 155 D HA 0.083 4.723 4.640 0.000 0.000 0.218 155 D C -0.210 176.002 176.300 -0.146 0.000 1.131 155 D CA -0.216 53.517 54.000 -0.446 0.000 0.916 155 D CB -0.096 40.407 40.800 -0.495 0.000 1.022 155 D HN 0.441 nan 8.370 nan 0.000 0.515 156 N N 2.973 121.621 118.700 -0.088 0.000 2.332 156 N HA 0.031 4.772 4.740 0.000 0.000 0.274 156 N C 1.329 176.832 175.510 -0.012 0.000 1.351 156 N CA 1.492 54.524 53.050 -0.030 0.000 0.875 156 N CB 0.293 38.758 38.487 -0.037 0.000 1.140 156 N HN 0.735 nan 8.380 nan 0.000 0.489 157 G N 1.777 110.588 108.800 0.018 0.000 2.184 157 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 157 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 157 G C 0.597 175.520 174.900 0.037 0.000 0.975 157 G CA 0.494 45.607 45.100 0.020 0.000 0.642 157 G HN 0.888 nan 8.290 nan 0.000 0.536 158 G N -0.867 107.961 108.800 0.047 0.000 2.588 158 G HA2 0.596 4.556 3.960 0.000 0.000 0.281 158 G HA3 0.596 4.556 3.960 0.000 0.000 0.281 158 G C 0.087 175.041 174.900 0.090 0.000 1.236 158 G CA -0.661 44.476 45.100 0.061 0.000 0.969 158 G HN 0.568 nan 8.290 nan 0.000 0.504 159 I N 0.539 121.151 120.570 0.069 0.000 2.385 159 I HA 0.492 4.663 4.170 0.000 0.000 0.294 159 I C 0.446 176.521 176.117 -0.070 0.000 0.988 159 I CA -0.473 60.821 61.300 -0.010 0.000 1.265 159 I CB 1.788 39.775 38.000 -0.022 0.000 1.388 159 I HN 0.486 nan 8.210 nan 0.000 0.480 160 A N 6.266 128.846 122.820 -0.401 0.000 2.343 160 A HA 0.628 4.948 4.320 0.000 0.000 0.316 160 A C -0.950 176.182 177.584 -0.754 0.000 1.104 160 A CA -0.771 50.779 52.037 -0.811 0.000 0.768 160 A CB 0.823 18.880 19.000 -1.572 0.000 1.213 160 A HN 0.682 nan 8.150 nan 0.000 0.456 161 N N 1.017 119.359 118.700 -0.596 0.000 2.400 161 N HA 0.554 5.294 4.740 0.000 0.000 0.288 161 N C -1.045 174.159 175.510 -0.510 0.000 1.024 161 N CA -0.201 52.581 53.050 -0.446 0.000 0.894 161 N CB 2.023 40.346 38.487 -0.272 0.000 1.173 161 N HN 0.324 nan 8.380 nan 0.000 0.487 162 V N 1.621 121.185 119.914 -0.583 0.000 2.680 162 V HA 0.512 4.633 4.120 0.000 0.000 0.309 162 V C -0.213 175.611 176.094 -0.450 0.000 1.052 162 V CA -0.787 61.165 62.300 -0.581 0.000 0.908 162 V CB 2.348 33.603 31.823 -0.947 0.000 1.001 162 V HN 0.295 nan 8.190 nan 0.000 0.431 163 V N 5.616 125.374 119.914 -0.260 0.000 2.443 163 V HA 0.541 4.661 4.120 0.000 0.000 0.293 163 V C -0.532 175.487 176.094 -0.125 0.000 1.021 163 V CA -0.280 61.915 62.300 -0.175 0.000 0.848 163 V CB 1.697 33.436 31.823 -0.140 0.000 0.998 163 V HN 0.686 nan 8.190 nan 0.000 0.424 164 I N 4.653 125.171 120.570 -0.086 0.000 2.433 164 I HA 0.578 4.748 4.170 0.000 0.000 0.292 164 I C -0.324 175.725 176.117 -0.114 0.000 1.001 164 I CA -0.575 60.705 61.300 -0.035 0.000 1.119 164 I CB 2.009 40.071 38.000 0.103 0.000 1.289 164 I HN 0.498 nan 8.210 nan 0.000 0.438 165 K N 5.277 125.498 120.400 -0.298 0.000 2.427 165 K HA 0.462 4.782 4.320 0.000 0.000 0.252 165 K C -1.973 174.416 176.600 -0.352 0.000 0.931 165 K CA -0.691 55.326 56.287 -0.450 0.000 0.793 165 K CB 2.232 34.286 32.500 -0.744 0.000 1.211 165 K HN 0.462 nan 8.250 nan 0.000 0.426 166 Y N 2.314 122.240 120.300 -0.623 0.000 2.338 166 Y HA 0.320 4.870 4.550 0.000 0.000 0.333 166 Y C -1.496 174.249 175.900 -0.258 0.000 0.968 166 Y CA -1.122 56.685 58.100 -0.488 0.000 1.123 166 Y CB 1.594 39.472 38.460 -0.970 0.000 1.165 166 Y HN 0.645 nan 8.280 nan 0.000 0.452 167 D N 4.368 124.349 120.400 -0.697 0.000 2.392 167 D HA 0.487 5.127 4.640 0.000 0.000 0.228 167 D C 0.648 176.499 176.300 -0.749 0.000 1.074 167 D CA 0.275 53.965 54.000 -0.517 0.000 0.838 167 D CB 1.626 42.276 40.800 -0.250 0.000 1.067 167 D HN 0.714 nan 8.370 nan 0.000 0.511 168 A N 2.795 125.309 122.820 -0.510 0.000 1.978 168 A HA -0.170 4.150 4.320 0.000 0.000 0.220 168 A C 2.128 179.614 177.584 -0.162 0.000 1.170 168 A CA 1.902 53.775 52.037 -0.273 0.000 0.636 168 A CB -0.614 18.391 19.000 0.009 0.000 0.810 168 A HN 0.602 nan 8.150 nan 0.000 0.448 169 S N -0.623 114.991 115.700 -0.144 0.000 2.423 169 S HA -0.121 4.349 4.470 0.000 0.000 0.231 169 S C 1.651 176.193 174.600 -0.097 0.000 1.014 169 S CA 1.882 60.028 58.200 -0.090 0.000 0.965 169 S CB -0.807 62.349 63.200 -0.072 0.000 0.785 169 S HN 0.831 nan 8.310 nan 0.000 0.495 170 T N -2.493 111.973 114.554 -0.146 0.000 3.010 170 T HA 0.390 4.741 4.350 0.000 0.000 0.257 170 T C 0.481 175.116 174.700 -0.109 0.000 1.020 170 T CA -0.049 61.981 62.100 -0.117 0.000 0.938 170 T CB -0.398 68.395 68.868 -0.126 0.000 1.049 170 T HN 0.405 nan 8.240 nan 0.000 0.522 171 K N 0.557 120.850 120.400 -0.177 0.000 3.281 171 K HA -0.119 4.201 4.320 0.000 0.000 0.295 171 K C -0.489 176.130 176.600 0.031 0.000 1.233 171 K CA 0.498 56.752 56.287 -0.056 0.000 0.866 171 K CB -1.986 30.556 32.500 0.070 0.000 1.265 171 K HN 0.558 nan 8.250 nan 0.000 0.482 172 I N 1.606 122.107 120.570 -0.114 0.000 2.395 172 I HA 0.145 4.315 4.170 0.000 0.000 0.289 172 I C 0.052 176.271 176.117 0.170 0.000 1.023 172 I CA -0.857 60.445 61.300 0.003 0.000 1.350 172 I CB 0.806 38.731 38.000 -0.125 0.000 1.409 172 I HN -0.012 nan 8.210 nan 0.000 0.507 173 L N 8.554 129.964 121.223 0.311 0.000 2.294 173 L HA 0.404 4.744 4.340 0.000 0.000 0.283 173 L C -0.639 176.428 176.870 0.327 0.000 1.015 173 L CA -0.017 55.056 54.840 0.388 0.000 0.831 173 L CB 0.384 42.647 42.059 0.340 0.000 1.217 173 L HN 0.580 nan 8.230 nan 0.000 0.420 174 H N 3.386 122.497 119.070 0.068 0.000 2.489 174 H HA 0.748 5.304 4.556 0.000 0.000 0.343 174 H C -0.695 174.669 175.328 0.060 0.000 1.086 174 H CA -1.329 54.750 56.048 0.052 0.000 1.198 174 H CB 1.623 31.395 29.762 0.016 0.000 1.490 174 H HN 0.442 nan 8.280 nan 0.000 0.504 175 V N 1.730 121.726 119.914 0.136 0.000 2.604 175 V HA 0.672 4.792 4.120 0.000 0.000 0.305 175 V C -0.910 175.231 176.094 0.078 0.000 1.043 175 V CA -0.755 61.594 62.300 0.083 0.000 0.888 175 V CB 1.471 33.374 31.823 0.133 0.000 0.995 175 V HN 0.642 nan 8.190 nan 0.000 0.429 176 V N 6.200 126.129 119.914 0.025 0.000 2.495 176 V HA 0.609 4.729 4.120 0.000 0.000 0.298 176 V C -0.454 175.624 176.094 -0.026 0.000 1.031 176 V CA -0.507 61.801 62.300 0.014 0.000 0.871 176 V CB 1.515 33.323 31.823 -0.025 0.000 0.988 176 V HN 0.983 nan 8.190 nan 0.000 0.432 177 L N 6.404 127.626 121.223 -0.002 0.000 2.356 177 L HA 0.847 5.187 4.340 0.000 0.000 0.277 177 L C -0.886 175.884 176.870 -0.167 0.000 0.996 177 L CA -0.007 54.757 54.840 -0.126 0.000 0.822 177 L CB 1.818 43.840 42.059 -0.061 0.000 1.256 177 L HN 0.438 nan 8.230 nan 0.000 0.413 178 V N 5.332 125.029 119.914 -0.361 0.000 2.709 178 V HA 0.478 4.599 4.120 0.000 0.000 0.308 178 V C -0.991 174.832 176.094 -0.451 0.000 1.062 178 V CA -0.316 61.818 62.300 -0.277 0.000 0.901 178 V CB 1.819 33.539 31.823 -0.173 0.000 1.003 178 V HN 0.541 nan 8.190 nan 0.000 0.425 179 F N 6.282 126.228 119.950 -0.007 0.000 2.307 179 F HA 0.416 4.943 4.527 0.000 0.000 0.369 179 F C -1.100 174.688 175.800 -0.020 0.000 1.076 179 F CA -2.304 55.684 58.000 -0.019 0.000 1.149 179 F CB 1.524 40.562 39.000 0.063 0.000 1.410 179 F HN 0.364 nan 8.300 nan 0.000 0.481 180 P HA -0.210 nan 4.420 nan 0.000 0.216 180 P C 1.469 178.808 177.300 0.065 0.000 1.154 180 P CA 1.522 64.648 63.100 0.045 0.000 0.865 180 P CB 0.348 32.050 31.700 0.004 0.000 0.789 181 S N -0.048 115.702 115.700 0.084 0.000 2.383 181 S HA -0.062 4.408 4.470 0.000 0.000 0.229 181 S C 1.983 176.619 174.600 0.060 0.000 1.030 181 S CA 1.101 59.338 58.200 0.060 0.000 1.002 181 S CB -0.723 62.509 63.200 0.053 0.000 0.829 181 S HN 0.185 nan 8.310 nan 0.000 0.467 182 L N -0.066 121.215 121.223 0.097 0.000 2.554 182 L HA 0.256 4.596 4.340 0.000 0.000 0.225 182 L C 1.753 178.671 176.870 0.080 0.000 1.104 182 L CA 0.440 55.328 54.840 0.080 0.000 0.866 182 L CB -0.449 41.660 42.059 0.083 0.000 1.047 182 L HN 0.494 nan 8.230 nan 0.000 0.468 183 G N 1.193 110.046 108.800 0.089 0.000 2.155 183 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 183 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 183 G C 0.443 175.367 174.900 0.041 0.000 0.983 183 G CA 0.559 45.689 45.100 0.050 0.000 0.676 183 G HN 0.417 nan 8.290 nan 0.000 0.528 184 T N -1.006 113.608 114.554 0.100 0.000 2.897 184 T HA 0.698 5.048 4.350 0.000 0.000 0.294 184 T C 0.154 174.819 174.700 -0.058 0.000 1.004 184 T CA -0.482 61.632 62.100 0.024 0.000 1.106 184 T CB 2.201 71.173 68.868 0.173 0.000 0.949 184 T HN 0.552 nan 8.240 nan 0.000 0.520 185 I N 2.427 122.822 120.570 -0.292 0.000 2.499 185 I HA 0.408 4.578 4.170 0.000 0.000 0.288 185 I C -1.274 174.595 176.117 -0.414 0.000 1.048 185 I CA -1.114 60.047 61.300 -0.230 0.000 1.062 185 I CB 1.703 39.629 38.000 -0.124 0.000 1.238 185 I HN 0.659 nan 8.210 nan 0.000 0.426 186 Y N 3.204 123.534 120.300 0.050 0.000 2.425 186 Y HA 0.638 5.188 4.550 0.000 0.000 0.344 186 Y C 0.245 176.179 175.900 0.055 0.000 0.969 186 Y CA -0.762 57.389 58.100 0.085 0.000 1.052 186 Y CB 2.413 40.952 38.460 0.131 0.000 1.215 186 Y HN 0.390 nan 8.280 nan 0.000 0.451 187 T N 4.449 119.128 114.554 0.208 0.000 2.909 187 T HA 0.766 5.116 4.350 0.000 0.000 0.299 187 T C -1.703 173.085 174.700 0.147 0.000 1.073 187 T CA -0.532 61.655 62.100 0.146 0.000 0.999 187 T CB 0.973 69.900 68.868 0.097 0.000 1.098 187 T HN 0.675 nan 8.240 nan 0.000 0.477 188 I N 2.493 123.143 120.570 0.133 0.000 2.841 188 I HA 0.762 4.932 4.170 0.000 0.000 0.298 188 I C -1.680 174.512 176.117 0.126 0.000 1.304 188 I CA -0.635 60.737 61.300 0.121 0.000 1.019 188 I CB 1.849 39.920 38.000 0.118 0.000 1.282 188 I HN 0.913 nan 8.210 nan 0.000 0.432 189 A N 4.337 127.222 122.820 0.108 0.000 2.606 189 A HA 0.827 5.147 4.320 0.000 0.000 0.293 189 A C -1.924 175.714 177.584 0.091 0.000 1.082 189 A CA -0.369 51.738 52.037 0.117 0.000 0.685 189 A CB 2.051 21.104 19.000 0.088 0.000 1.284 189 A HN 0.686 nan 8.150 nan 0.000 0.408 190 D N -0.532 119.929 120.400 0.102 0.000 2.671 190 D HA 0.472 5.112 4.640 0.000 0.000 0.273 190 D C -1.440 174.919 176.300 0.099 0.000 1.264 190 D CA -0.311 53.739 54.000 0.084 0.000 0.788 190 D CB 1.221 42.071 40.800 0.083 0.000 1.324 190 D HN 0.462 nan 8.370 nan 0.000 0.424 191 I N 1.315 121.932 120.570 0.079 0.000 2.342 191 I HA 0.435 4.605 4.170 0.000 0.000 0.291 191 I C -0.462 175.721 176.117 0.109 0.000 1.010 191 I CA -0.622 60.733 61.300 0.091 0.000 1.308 191 I CB 1.372 39.402 38.000 0.051 0.000 1.400 191 I HN 0.059 nan 8.210 nan 0.000 0.488 192 V N 5.229 125.248 119.914 0.174 0.000 2.623 192 V HA 0.232 4.352 4.120 0.000 0.000 0.304 192 V C -0.577 175.615 176.094 0.164 0.000 1.054 192 V CA -0.698 61.681 62.300 0.133 0.000 0.882 192 V CB 2.142 34.027 31.823 0.102 0.000 1.002 192 V HN 0.612 nan 8.190 nan 0.000 0.424 193 D N 4.251 124.698 120.400 0.079 0.000 2.479 193 D HA 0.325 4.965 4.640 0.000 0.000 0.218 193 D C 1.152 177.449 176.300 -0.005 0.000 1.131 193 D CA -0.140 53.897 54.000 0.062 0.000 0.916 193 D CB 1.184 41.987 40.800 0.005 0.000 1.022 193 D HN 0.469 nan 8.370 nan 0.000 0.515 194 L N 2.909 124.132 121.223 -0.001 0.000 2.013 194 L HA -0.208 4.132 4.340 0.000 0.000 0.212 194 L C 2.475 179.265 176.870 -0.133 0.000 1.073 194 L CA 1.181 55.993 54.840 -0.047 0.000 0.753 194 L CB -0.317 41.735 42.059 -0.011 0.000 0.890 194 L HN 0.357 nan 8.230 nan 0.000 0.432 195 K N -0.109 120.110 120.400 -0.301 0.000 2.211 195 K HA -0.265 4.055 4.320 0.000 0.000 0.204 195 K C 2.145 178.406 176.600 -0.564 0.000 1.047 195 K CA 1.472 57.274 56.287 -0.807 0.000 0.935 195 K CB 0.084 32.132 32.500 -0.752 0.000 0.728 195 K HN 0.124 nan 8.250 nan 0.000 0.452 196 Q N -0.188 119.450 119.800 -0.270 0.000 2.331 196 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 196 Q C 1.612 177.562 176.000 -0.083 0.000 0.944 196 Q CA 0.905 56.611 55.803 -0.161 0.000 0.892 196 Q CB 0.633 29.311 28.738 -0.100 0.000 0.983 196 Q HN 0.334 nan 8.270 nan 0.000 0.482 197 V N -3.828 116.053 119.914 -0.055 0.000 3.307 197 V HA 0.378 4.499 4.120 0.000 0.000 0.244 197 V C 0.608 176.742 176.094 0.066 0.000 1.196 197 V CA -0.007 62.292 62.300 -0.002 0.000 1.132 197 V CB 0.103 31.916 31.823 -0.017 0.000 0.875 197 V HN 0.029 nan 8.190 nan 0.000 0.468 198 L N 1.733 123.026 121.223 0.117 0.000 2.313 198 L HA 0.627 4.967 4.340 0.000 0.000 0.268 198 L C -2.385 174.753 176.870 0.448 0.000 1.010 198 L CA -2.145 52.831 54.840 0.228 0.000 0.814 198 L CB 2.208 44.397 42.059 0.215 0.000 1.304 198 L HN 0.031 nan 8.230 nan 0.000 0.441 199 P HA 0.149 nan 4.420 nan 0.000 0.276 199 P C -0.268 177.106 177.300 0.123 0.000 1.261 199 P CA -0.399 62.896 63.100 0.325 0.000 0.800 199 P CB 0.923 32.692 31.700 0.114 0.000 1.066 200 E N -0.450 119.402 120.200 -0.581 0.000 2.085 200 E HA -0.063 4.287 4.350 0.000 0.000 0.194 200 E C 0.351 176.708 176.600 -0.406 0.000 0.994 200 E CA 1.192 56.929 56.400 -1.104 0.000 0.801 200 E CB -0.114 28.956 29.700 -1.049 0.000 0.743 200 E HN 0.331 nan 8.360 nan 0.000 0.453 201 S N 0.156 115.721 115.700 -0.225 0.000 2.475 201 S HA 0.435 4.905 4.470 0.000 0.000 0.298 201 S C -0.333 174.230 174.600 -0.062 0.000 1.119 201 S CA -0.791 57.340 58.200 -0.115 0.000 1.085 201 S CB 1.815 64.952 63.200 -0.104 0.000 1.028 201 S HN 0.169 nan 8.310 nan 0.000 0.489 202 V N 1.353 121.236 119.914 -0.052 0.000 3.182 202 V HA 0.680 4.800 4.120 0.000 0.000 0.308 202 V C -1.079 174.950 176.094 -0.107 0.000 1.240 202 V CA -1.148 61.112 62.300 -0.066 0.000 1.063 202 V CB 1.780 33.572 31.823 -0.051 0.000 1.076 202 V HN 0.797 nan 8.190 nan 0.000 0.446 203 N N -0.508 118.089 118.700 -0.171 0.000 2.319 203 N HA 0.806 5.546 4.740 0.000 0.000 0.305 203 N C -1.149 174.118 175.510 -0.407 0.000 1.103 203 N CA -0.687 52.228 53.050 -0.225 0.000 0.815 203 N CB 2.434 40.790 38.487 -0.219 0.000 1.288 203 N HN 0.942 nan 8.380 nan 0.000 0.493 204 V N -1.392 118.278 119.914 -0.406 0.000 2.735 204 V HA 1.049 5.169 4.120 0.000 0.000 0.310 204 V C 0.226 175.998 176.094 -0.536 0.000 1.061 204 V CA -0.370 61.556 62.300 -0.624 0.000 0.913 204 V CB 1.060 32.569 31.823 -0.522 0.000 1.005 204 V HN 0.845 nan 8.190 nan 0.000 0.428 205 G N 2.085 110.280 108.800 -1.009 0.000 2.348 205 G HA2 0.585 4.545 3.960 0.000 0.000 0.296 205 G HA3 0.585 4.545 3.960 0.000 0.000 0.296 205 G C -1.972 172.366 174.900 -0.937 0.000 1.258 205 G CA -0.675 43.942 45.100 -0.805 0.000 0.868 205 G HN 0.758 nan 8.290 nan 0.000 0.488 206 F N -0.095 119.767 119.950 -0.146 0.000 2.579 206 F HA 0.872 5.400 4.527 0.000 0.000 0.324 206 F C 0.547 176.385 175.800 0.063 0.000 1.058 206 F CA -0.745 57.223 58.000 -0.053 0.000 0.944 206 F CB 2.634 41.445 39.000 -0.314 0.000 1.245 206 F HN 0.566 nan 8.300 nan 0.000 0.477 207 S N 0.592 116.362 115.700 0.117 0.000 2.537 207 S HA 0.903 5.373 4.470 0.000 0.000 0.270 207 S C -1.526 173.006 174.600 -0.114 0.000 1.142 207 S CA -0.239 57.917 58.200 -0.073 0.000 0.870 207 S CB 1.437 64.439 63.200 -0.329 0.000 1.112 207 S HN 1.142 nan 8.310 nan 0.000 0.466 208 A N 1.713 124.451 122.820 -0.136 0.000 2.602 208 A HA 1.036 5.356 4.320 0.000 0.000 0.290 208 A C -1.027 176.443 177.584 -0.191 0.000 1.114 208 A CA -0.191 51.692 52.037 -0.257 0.000 0.683 208 A CB 1.100 19.821 19.000 -0.466 0.000 1.281 208 A HN 1.930 nan 8.150 nan 0.000 0.416 209 A N -0.300 122.375 122.820 -0.243 0.000 2.604 209 A HA 0.886 5.206 4.320 0.000 0.000 0.295 209 A C -0.255 177.341 177.584 0.019 0.000 1.067 209 A CA 0.219 52.213 52.037 -0.071 0.000 0.683 209 A CB 0.860 19.851 19.000 -0.014 0.000 1.281 209 A HN 2.203 nan 8.150 nan 0.000 0.407 210 T N -1.045 113.561 114.554 0.087 0.000 2.938 210 T HA 0.726 5.076 4.350 0.000 0.000 0.285 210 T C 0.808 175.547 174.700 0.065 0.000 1.028 210 T CA -0.090 62.110 62.100 0.166 0.000 1.005 210 T CB 1.007 70.006 68.868 0.219 0.000 1.157 210 T HN 2.019 nan 8.240 nan 0.000 0.550 211 G N 0.478 109.334 108.800 0.093 0.000 2.187 211 G HA2 0.208 4.168 3.960 0.000 0.000 0.239 211 G HA3 0.208 4.168 3.960 0.000 0.000 0.239 211 G C -0.261 174.597 174.900 -0.070 0.000 1.200 211 G CA -0.071 45.036 45.100 0.012 0.000 0.888 211 G HN 0.937 nan 8.290 nan 0.000 0.482 212 D N 2.312 122.606 120.400 -0.177 0.000 2.302 212 D HA 0.290 4.930 4.640 0.000 0.000 0.248 212 D C -0.958 175.142 176.300 -0.333 0.000 1.094 212 D CA -1.679 52.172 54.000 -0.249 0.000 0.897 212 D CB 1.367 42.051 40.800 -0.194 0.000 1.200 212 D HN 0.062 nan 8.370 nan 0.000 0.429 213 P HA -0.211 nan 4.420 nan 0.000 0.217 213 P C 1.219 178.370 177.300 -0.249 0.000 1.151 213 P CA 1.398 64.052 63.100 -0.743 0.000 0.849 213 P CB -0.023 31.291 31.700 -0.643 0.000 0.787 214 S N -1.024 114.578 115.700 -0.164 0.000 2.440 214 S HA -0.112 4.358 4.470 0.000 0.000 0.238 214 S C 2.142 176.738 174.600 -0.005 0.000 1.010 214 S CA 1.412 59.575 58.200 -0.063 0.000 0.972 214 S CB -1.753 61.415 63.200 -0.054 0.000 0.774 214 S HN 0.243 nan 8.310 nan 0.000 0.501 215 G N 0.660 109.463 108.800 0.005 0.000 2.572 215 G HA2 0.062 4.022 3.960 0.000 0.000 0.216 215 G HA3 0.062 4.022 3.960 0.000 0.000 0.216 215 G C 0.562 175.565 174.900 0.171 0.000 1.133 215 G CA 0.178 45.327 45.100 0.081 0.000 0.791 215 G HN 0.425 nan 8.290 nan 0.000 0.538 216 K N -0.749 119.790 120.400 0.232 0.000 3.160 216 K HA -0.132 4.189 4.320 0.000 0.000 0.280 216 K C -0.416 176.329 176.600 0.241 0.000 1.154 216 K CA 0.918 57.370 56.287 0.274 0.000 0.822 216 K CB -1.266 31.322 32.500 0.145 0.000 1.239 216 K HN 0.425 nan 8.250 nan 0.000 0.489 217 Q N 0.162 120.156 119.800 0.323 0.000 2.303 217 Q HA 0.261 4.601 4.340 0.000 0.000 0.267 217 Q C 0.726 176.715 176.000 -0.018 0.000 1.011 217 Q CA -0.278 55.571 55.803 0.076 0.000 0.740 217 Q CB 1.386 30.152 28.738 0.047 0.000 1.250 217 Q HN 0.110 nan 8.270 nan 0.000 0.458 218 R N 0.855 121.056 120.500 -0.500 0.000 2.280 218 R HA 0.015 4.355 4.340 0.000 0.000 0.207 218 R C 0.687 176.758 176.300 -0.381 0.000 1.043 218 R CA 0.538 56.130 56.100 -0.848 0.000 1.006 218 R CB 0.407 30.052 30.300 -1.091 0.000 0.885 218 R HN 0.341 nan 8.270 nan 0.000 0.467 219 N N 0.669 119.199 118.700 -0.285 0.000 2.398 219 N HA 0.027 4.767 4.740 0.000 0.000 0.188 219 N C -0.104 175.425 175.510 0.032 0.000 1.122 219 N CA 0.247 53.190 53.050 -0.178 0.000 0.866 219 N CB 0.527 38.857 38.487 -0.261 0.000 0.970 219 N HN 0.092 nan 8.380 nan 0.000 0.462 220 A N 0.364 123.200 122.820 0.026 0.000 3.026 220 A HA 0.351 4.671 4.320 0.000 0.000 0.272 220 A C 0.514 178.218 177.584 0.200 0.000 1.782 220 A CA 0.166 52.271 52.037 0.113 0.000 1.451 220 A CB -0.528 18.572 19.000 0.166 0.000 1.081 220 A HN 0.086 nan 8.150 nan 0.000 0.611 221 T N 0.098 114.778 114.554 0.211 0.000 2.711 221 T HA 0.645 4.995 4.350 0.000 0.000 0.302 221 T C -1.546 173.226 174.700 0.121 0.000 1.373 221 T CA 0.047 62.271 62.100 0.207 0.000 1.000 221 T CB 1.272 70.287 68.868 0.244 0.000 1.483 221 T HN 0.859 nan 8.240 nan 0.000 0.499 222 E N -0.655 119.568 120.200 0.039 0.000 2.421 222 E HA 0.443 4.793 4.350 0.000 0.000 0.278 222 E C -1.309 175.158 176.600 -0.222 0.000 1.141 222 E CA -1.175 55.155 56.400 -0.117 0.000 0.880 222 E CB 0.234 29.845 29.700 -0.148 0.000 1.381 222 E HN 0.723 nan 8.360 nan 0.000 0.436 223 T N -1.535 112.865 114.554 -0.255 0.000 2.874 223 T HA 0.518 4.868 4.350 0.000 0.000 0.281 223 T C -0.424 174.006 174.700 -0.450 0.000 0.994 223 T CA -0.517 61.454 62.100 -0.215 0.000 1.015 223 T CB 0.586 69.399 68.868 -0.092 0.000 1.028 223 T HN 0.574 nan 8.240 nan 0.000 0.523 224 H N 0.077 119.150 119.070 0.005 0.000 2.538 224 H HA 0.353 4.909 4.556 0.000 0.000 0.239 224 H C -1.139 174.155 175.328 -0.056 0.000 1.401 224 H CA -0.797 55.232 56.048 -0.032 0.000 1.499 224 H CB 0.304 30.037 29.762 -0.048 0.000 1.624 224 H HN 0.560 nan 8.280 nan 0.000 0.524 225 D N 2.331 122.767 120.400 0.060 0.000 2.168 225 D HA 0.237 4.877 4.640 0.000 0.000 0.246 225 D C 0.213 176.533 176.300 0.034 0.000 1.050 225 D CA -0.457 53.559 54.000 0.025 0.000 0.857 225 D CB 2.149 42.979 40.800 0.049 0.000 1.169 225 D HN 0.306 nan 8.370 nan 0.000 0.453 226 I N 2.914 123.431 120.570 -0.088 0.000 2.339 226 I HA 0.069 4.239 4.170 0.000 0.000 0.290 226 I C 1.074 177.312 176.117 0.202 0.000 0.994 226 I CA -0.489 60.754 61.300 -0.095 0.000 1.191 226 I CB 1.662 39.313 38.000 -0.581 0.000 1.343 226 I HN 0.215 nan 8.210 nan 0.000 0.458 227 L N 4.084 125.471 121.223 0.274 0.000 2.249 227 L HA 0.132 4.472 4.340 0.000 0.000 0.207 227 L C 0.964 178.017 176.870 0.305 0.000 1.090 227 L CA 0.903 55.916 54.840 0.288 0.000 0.802 227 L CB -0.869 41.285 42.059 0.159 0.000 0.947 227 L HN 0.743 nan 8.230 nan 0.000 0.453 228 S N -3.017 112.897 115.700 0.356 0.000 2.615 228 S HA 0.576 5.046 4.470 0.000 0.000 0.269 228 S C -2.017 172.949 174.600 0.611 0.000 1.161 228 S CA -0.747 57.610 58.200 0.261 0.000 0.817 228 S CB 2.541 65.837 63.200 0.159 0.000 1.131 228 S HN 0.125 nan 8.310 nan 0.000 0.467 229 W N 1.548 123.077 121.300 0.381 0.000 4.020 229 W HA 0.614 5.274 4.660 0.000 0.000 0.293 229 W C -1.614 175.192 176.519 0.479 0.000 1.236 229 W CA -0.145 57.550 57.345 0.583 0.000 1.265 229 W CB 1.158 31.145 29.460 0.878 0.000 1.248 229 W HN 1.298 nan 8.180 nan 0.000 0.501 230 S N 4.809 120.642 115.700 0.221 0.000 2.548 230 S HA 0.883 5.353 4.470 0.000 0.000 0.286 230 S C -1.643 172.748 174.600 -0.350 0.000 1.098 230 S CA -0.581 57.505 58.200 -0.190 0.000 0.930 230 S CB 2.632 65.781 63.200 -0.084 0.000 1.070 230 S HN 0.635 nan 8.310 nan 0.000 0.480 231 F N 1.128 120.499 119.950 -0.964 0.000 2.599 231 F HA 0.787 5.314 4.527 0.000 0.000 0.311 231 F C -0.706 174.700 175.800 -0.656 0.000 1.076 231 F CA -0.169 57.288 58.000 -0.904 0.000 0.937 231 F CB 2.290 40.263 39.000 -1.712 0.000 1.282 231 F HN 0.869 nan 8.300 nan 0.000 0.460 232 S N 3.601 118.573 115.700 -1.214 0.000 2.652 232 S HA 0.818 5.288 4.470 0.000 0.000 0.273 232 S C -1.788 172.409 174.600 -0.672 0.000 1.172 232 S CA -0.051 57.722 58.200 -0.712 0.000 1.009 232 S CB 0.584 63.551 63.200 -0.389 0.000 1.094 232 S HN 1.275 nan 8.310 nan 0.000 0.471 233 A N 3.122 125.708 122.820 -0.390 0.000 2.401 233 A HA 0.904 5.224 4.320 0.000 0.000 0.310 233 A C -0.537 177.052 177.584 0.007 0.000 1.075 233 A CA -0.705 51.272 52.037 -0.099 0.000 0.746 233 A CB 1.964 21.008 19.000 0.073 0.000 1.277 233 A HN 0.794 nan 8.150 nan 0.000 0.425 234 S N 1.313 117.051 115.700 0.064 0.000 2.707 234 S HA 0.474 4.944 4.470 0.000 0.000 0.303 234 S C -1.013 173.643 174.600 0.093 0.000 1.132 234 S CA -0.292 57.942 58.200 0.056 0.000 1.046 234 S CB 0.914 64.129 63.200 0.024 0.000 1.004 234 S HN 0.615 nan 8.310 nan 0.000 0.483 235 L N 5.757 127.035 121.223 0.091 0.000 2.283 235 L HA 0.403 4.743 4.340 0.000 0.000 0.281 235 L C -2.128 174.788 176.870 0.076 0.000 1.033 235 L CA -2.325 52.577 54.840 0.104 0.000 0.848 235 L CB 1.267 43.391 42.059 0.108 0.000 1.226 235 L HN 0.367 nan 8.230 nan 0.000 0.429 236 P HA 0.114 nan 4.420 nan 0.000 0.258 236 P C 0.284 177.616 177.300 0.054 0.000 1.214 236 P CA 0.750 63.881 63.100 0.052 0.000 0.872 236 P CB 0.250 31.979 31.700 0.048 0.000 0.890 237 G N 0.000 108.826 108.800 0.044 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 45.124 45.100 0.040 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925