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 2e53_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 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.313 56.287 0.044 0.000 0.838 1 K CB 0.000 32.523 32.500 0.039 0.000 1.064 2 T N 1.446 116.025 114.554 0.041 0.000 2.794 2 T HA 0.543 4.893 4.350 0.000 0.000 0.280 2 T C -0.689 174.039 174.700 0.047 0.000 0.987 2 T CA -0.520 61.602 62.100 0.037 0.000 0.993 2 T CB 0.510 69.385 68.868 0.011 0.000 0.939 2 T HN 0.348 nan 8.240 nan 0.000 0.449 3 I N 2.883 123.493 120.570 0.067 0.000 2.648 3 I HA 0.770 4.940 4.170 0.000 0.000 0.304 3 I C -0.565 175.586 176.117 0.056 0.000 1.009 3 I CA -0.183 61.177 61.300 0.101 0.000 1.114 3 I CB 1.493 39.597 38.000 0.173 0.000 1.293 3 I HN 0.814 nan 8.210 nan 0.000 0.449 4 S N 5.464 121.199 115.700 0.058 0.000 2.614 4 S HA 0.591 5.061 4.470 0.000 0.000 0.280 4 S C -1.207 173.372 174.600 -0.035 0.000 1.111 4 S CA -0.818 57.326 58.200 -0.094 0.000 0.847 4 S CB 1.169 64.282 63.200 -0.144 0.000 1.079 4 S HN 0.751 nan 8.310 nan 0.000 0.452 5 F N -0.264 119.568 119.950 -0.197 0.000 2.711 5 F HA 0.914 5.441 4.527 0.000 0.000 0.313 5 F C -1.018 174.581 175.800 -0.334 0.000 1.141 5 F CA -0.843 56.968 58.000 -0.315 0.000 0.941 5 F CB 1.276 39.987 39.000 -0.482 0.000 1.349 5 F HN 0.881 nan 8.300 nan 0.000 0.464 6 N N 0.172 118.766 118.700 -0.177 0.000 2.493 6 N HA 0.502 5.242 4.740 0.000 0.000 0.279 6 N C -2.449 172.886 175.510 -0.291 0.000 1.082 6 N CA -0.443 52.508 53.050 -0.166 0.000 0.963 6 N CB 1.341 39.757 38.487 -0.118 0.000 1.627 6 N HN 0.635 nan 8.380 nan 0.000 0.499 7 F N 2.518 122.489 119.950 0.035 0.000 2.325 7 F HA 0.416 4.943 4.527 0.000 0.000 0.369 7 F C 1.230 176.917 175.800 -0.190 0.000 1.095 7 F CA -0.684 57.244 58.000 -0.120 0.000 1.082 7 F CB 1.184 40.025 39.000 -0.264 0.000 1.289 7 F HN 0.580 nan 8.300 nan 0.000 0.462 8 N N 1.942 120.626 118.700 -0.026 0.000 2.512 8 N HA -0.063 4.677 4.740 0.000 0.000 0.183 8 N C -0.019 175.425 175.510 -0.109 0.000 1.073 8 N CA 0.361 53.389 53.050 -0.036 0.000 0.911 8 N CB 0.219 38.695 38.487 -0.017 0.000 0.964 8 N HN 0.696 nan 8.380 nan 0.000 0.447 9 Q N -1.235 118.414 119.800 -0.253 0.000 2.900 9 Q HA 0.225 4.565 4.340 0.000 0.000 0.297 9 Q C -1.831 173.816 176.000 -0.589 0.000 0.889 9 Q CA -0.843 54.742 55.803 -0.364 0.000 0.777 9 Q CB 0.538 29.154 28.738 -0.203 0.000 1.518 9 Q HN -0.135 nan 8.270 nan 0.000 0.430 10 F N 1.092 120.981 119.950 -0.102 0.000 2.436 10 F HA 0.470 4.997 4.527 0.000 0.000 0.340 10 F C -0.061 175.624 175.800 -0.191 0.000 1.113 10 F CA -0.522 57.422 58.000 -0.093 0.000 1.022 10 F CB 1.432 40.401 39.000 -0.051 0.000 1.128 10 F HN 0.390 nan 8.300 nan 0.000 0.466 11 H N 2.411 121.649 119.070 0.280 0.000 2.488 11 H HA 0.168 4.724 4.556 0.000 0.000 0.322 11 H C -0.188 175.238 175.328 0.162 0.000 1.078 11 H CA -0.631 55.526 56.048 0.182 0.000 1.260 11 H CB 1.381 31.231 29.762 0.147 0.000 1.425 11 H HN 0.640 nan 8.280 nan 0.000 0.471 12 Q N 1.546 121.483 119.800 0.228 0.000 2.348 12 Q HA -0.055 4.285 4.340 0.000 0.000 0.331 12 Q C 0.541 176.621 176.000 0.133 0.000 1.099 12 Q CA 1.410 57.300 55.803 0.144 0.000 1.021 12 Q CB -0.063 28.741 28.738 0.110 0.000 1.166 12 Q HN 1.017 nan 8.270 nan 0.000 0.393 13 N N 2.104 120.860 118.700 0.095 0.000 2.699 13 N HA -0.148 4.592 4.740 0.000 0.000 0.257 13 N C -0.891 174.684 175.510 0.109 0.000 1.077 13 N CA 0.766 53.863 53.050 0.078 0.000 0.702 13 N CB -1.353 37.171 38.487 0.063 0.000 0.886 13 N HN 0.590 nan 8.380 nan 0.000 0.549 14 E N -0.233 120.042 120.200 0.125 0.000 2.259 14 E HA 0.139 4.489 4.350 0.000 0.000 0.281 14 E C 1.175 177.845 176.600 0.116 0.000 1.037 14 E CA -0.302 56.204 56.400 0.177 0.000 0.854 14 E CB 1.150 30.984 29.700 0.223 0.000 1.051 14 E HN 0.769 nan 8.360 nan 0.000 0.409 15 E N 2.672 122.940 120.200 0.113 0.000 2.208 15 E HA -0.157 4.193 4.350 0.000 0.000 0.193 15 E C 0.923 177.538 176.600 0.025 0.000 0.988 15 E CA 0.633 57.064 56.400 0.053 0.000 0.828 15 E CB 0.415 30.140 29.700 0.041 0.000 0.763 15 E HN 0.353 nan 8.360 nan 0.000 0.478 16 Q N -0.272 119.587 119.800 0.100 0.000 2.378 16 Q HA 0.055 4.395 4.340 0.000 0.000 0.205 16 Q C 0.505 176.500 176.000 -0.009 0.000 0.954 16 Q CA 0.578 56.416 55.803 0.058 0.000 0.901 16 Q CB 0.331 29.291 28.738 0.370 0.000 0.981 16 Q HN 0.312 nan 8.270 nan 0.000 0.483 17 L N 0.802 122.047 121.223 0.037 0.000 2.330 17 L HA 0.402 4.742 4.340 0.000 0.000 0.271 17 L C 0.113 176.958 176.870 -0.042 0.000 1.013 17 L CA -0.786 54.048 54.840 -0.010 0.000 0.816 17 L CB 1.350 43.392 42.059 -0.029 0.000 1.287 17 L HN -0.311 nan 8.230 nan 0.000 0.435 18 K N 2.957 123.329 120.400 -0.047 0.000 2.394 18 K HA 0.498 4.818 4.320 0.000 0.000 0.260 18 K C -1.295 175.282 176.600 -0.038 0.000 0.967 18 K CA -0.787 55.472 56.287 -0.048 0.000 0.855 18 K CB 1.999 34.465 32.500 -0.057 0.000 1.101 18 K HN 0.221 nan 8.250 nan 0.000 0.433 19 L N 2.781 123.981 121.223 -0.039 0.000 2.295 19 L HA 0.370 4.710 4.340 0.000 0.000 0.285 19 L C 0.202 177.054 176.870 -0.030 0.000 1.035 19 L CA -0.110 54.705 54.840 -0.042 0.000 0.806 19 L CB 1.314 43.342 42.059 -0.051 0.000 1.214 19 L HN 0.424 nan 8.230 nan 0.000 0.426 20 Q N 3.266 123.052 119.800 -0.024 0.000 2.377 20 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 20 Q C -0.236 175.751 176.000 -0.021 0.000 1.077 20 Q CA -0.952 54.839 55.803 -0.020 0.000 0.820 20 Q CB 2.514 31.245 28.738 -0.013 0.000 1.347 20 Q HN 0.407 nan 8.270 nan 0.000 0.444 21 R N 0.687 121.175 120.500 -0.021 0.000 3.853 21 R HA -0.225 4.115 4.340 0.000 0.000 0.440 21 R C 0.385 176.675 176.300 -0.016 0.000 0.241 21 R CA 1.740 57.828 56.100 -0.020 0.000 1.395 21 R CB -1.536 28.750 30.300 -0.023 0.000 0.984 21 R HN 0.844 nan 8.270 nan 0.000 0.570 22 D N 1.609 122.002 120.400 -0.012 0.000 2.371 22 D HA 0.164 4.805 4.640 0.000 0.000 0.221 22 D C 0.452 176.746 176.300 -0.009 0.000 0.986 22 D CA 1.007 55.005 54.000 -0.004 0.000 0.899 22 D CB -0.266 40.539 40.800 0.009 0.000 0.902 22 D HN 0.558 nan 8.370 nan 0.000 0.530 23 A N 1.302 124.108 122.820 -0.023 0.000 2.546 23 A HA 0.260 4.580 4.320 0.000 0.000 0.243 23 A C 0.598 178.153 177.584 -0.047 0.000 1.063 23 A CA 0.308 52.319 52.037 -0.043 0.000 0.757 23 A CB 0.332 19.297 19.000 -0.059 0.000 0.991 23 A HN -0.069 nan 8.150 nan 0.000 0.503 24 R N 1.224 121.690 120.500 -0.056 0.000 2.764 24 R HA 0.547 4.887 4.340 0.000 0.000 0.270 24 R C -1.412 174.848 176.300 -0.067 0.000 1.014 24 R CA -0.669 55.404 56.100 -0.046 0.000 0.904 24 R CB 1.519 31.809 30.300 -0.017 0.000 1.236 24 R HN 0.676 nan 8.270 nan 0.000 0.466 25 I N 1.466 122.011 120.570 -0.042 0.000 2.362 25 I HA 0.176 4.346 4.170 0.000 0.000 0.289 25 I C 0.854 176.982 176.117 0.018 0.000 0.994 25 I CA -0.443 60.843 61.300 -0.024 0.000 1.158 25 I CB 1.879 39.885 38.000 0.009 0.000 1.315 25 I HN 0.633 nan 8.210 nan 0.000 0.451 26 S N 3.256 118.972 115.700 0.026 0.000 2.614 26 S HA 0.113 4.583 4.470 0.000 0.000 0.265 26 S C 1.284 175.917 174.600 0.056 0.000 1.303 26 S CA -0.175 58.048 58.200 0.037 0.000 1.000 26 S CB 1.431 64.651 63.200 0.034 0.000 0.935 26 S HN 0.740 nan 8.310 nan 0.000 0.551 27 S N 0.927 116.659 115.700 0.052 0.000 2.419 27 S HA -0.185 4.285 4.470 0.000 0.000 0.233 27 S C 1.248 175.888 174.600 0.067 0.000 1.016 27 S CA 0.942 59.178 58.200 0.061 0.000 0.974 27 S CB -0.945 62.285 63.200 0.050 0.000 0.786 27 S HN 0.927 nan 8.310 nan 0.000 0.492 28 N N 0.905 119.639 118.700 0.058 0.000 2.346 28 N HA 0.222 4.962 4.740 0.000 0.000 0.225 28 N C 0.683 176.230 175.510 0.061 0.000 1.144 28 N CA 0.798 53.882 53.050 0.057 0.000 0.837 28 N CB -0.298 38.216 38.487 0.045 0.000 1.069 28 N HN 0.646 nan 8.380 nan 0.000 0.487 29 S N -1.776 113.968 115.700 0.073 0.000 2.857 29 S HA -0.180 4.290 4.470 0.000 0.000 0.268 29 S C 0.171 174.860 174.600 0.149 0.000 1.297 29 S CA 0.946 59.192 58.200 0.078 0.000 1.280 29 S CB -2.517 nan 63.200 nan 0.000 1.562 29 S HN 1.040 nan 8.310 nan 0.000 0.661 30 V N -0.359 119.630 119.914 0.125 0.000 2.617 30 V HA 0.906 5.026 4.120 0.000 0.000 0.298 30 V C 0.249 176.380 176.094 0.061 0.000 1.048 30 V CA -0.853 61.535 62.300 0.146 0.000 0.964 30 V CB 1.718 33.592 31.823 0.085 0.000 1.004 30 V HN 1.194 nan 8.190 nan 0.000 0.466 31 L N 4.478 125.678 121.223 -0.037 0.000 2.268 31 L HA 0.506 4.846 4.340 0.000 0.000 0.289 31 L C 0.200 176.962 176.870 -0.180 0.000 1.064 31 L CA 0.345 55.002 54.840 -0.305 0.000 0.824 31 L CB 0.125 41.688 42.059 -0.826 0.000 1.202 31 L HN 0.843 nan 8.230 nan 0.000 0.433 32 E N 5.817 125.950 120.200 -0.111 0.000 2.014 32 E HA 0.133 4.483 4.350 0.000 0.000 0.275 32 E C 0.765 177.331 176.600 -0.056 0.000 0.997 32 E CA -0.191 56.177 56.400 -0.054 0.000 0.804 32 E CB 1.061 30.750 29.700 -0.017 0.000 1.090 32 E HN 0.723 nan 8.360 nan 0.000 0.401 33 L N 1.813 123.009 121.223 -0.045 0.000 2.093 33 L HA -0.076 4.264 4.340 0.000 0.000 0.208 33 L C 1.394 178.276 176.870 0.020 0.000 1.085 33 L CA 1.063 55.883 54.840 -0.032 0.000 0.755 33 L CB -0.408 41.631 42.059 -0.033 0.000 0.904 33 L HN 0.491 nan 8.230 nan 0.000 0.435 34 T N -3.104 111.501 114.554 0.085 0.000 2.940 34 T HA 0.277 4.628 4.350 0.000 0.000 0.288 34 T C -0.247 174.501 174.700 0.080 0.000 1.033 34 T CA -0.945 61.220 62.100 0.108 0.000 1.033 34 T CB 2.147 71.156 68.868 0.235 0.000 1.079 34 T HN -0.089 nan 8.240 nan 0.000 0.496 35 K N 0.769 121.214 120.400 0.074 0.000 2.472 35 K HA 0.294 4.614 4.320 0.000 0.000 0.280 35 K C -0.939 175.704 176.600 0.071 0.000 1.028 35 K CA -0.183 56.143 56.287 0.066 0.000 1.045 35 K CB 0.184 32.727 32.500 0.072 0.000 0.902 35 K HN 0.516 nan 8.250 nan 0.000 0.478 36 V N 6.154 126.100 119.914 0.053 0.000 2.488 36 V HA 0.333 4.453 4.120 0.000 0.000 0.293 36 V C -1.072 175.049 176.094 0.044 0.000 1.027 36 V CA -0.714 61.614 62.300 0.047 0.000 0.862 36 V CB 1.649 33.488 31.823 0.027 0.000 1.008 36 V HN 0.501 nan 8.190 nan 0.000 0.428 37 V N 3.504 123.450 119.914 0.053 0.000 2.370 37 V HA 0.620 4.740 4.120 0.000 0.000 0.283 37 V C 0.289 176.408 176.094 0.042 0.000 1.023 37 V CA 0.071 62.398 62.300 0.046 0.000 0.857 37 V CB 0.667 32.520 31.823 0.051 0.000 0.985 37 V HN 1.070 nan 8.190 nan 0.000 0.443 38 N N 3.851 122.571 118.700 0.033 0.000 2.725 38 N HA -0.176 4.564 4.740 0.000 0.000 0.251 38 N C 1.067 176.595 175.510 0.029 0.000 1.031 38 N CA 0.660 53.728 53.050 0.029 0.000 0.720 38 N CB -1.183 37.322 38.487 0.029 0.000 0.930 38 N HN 1.931 nan 8.380 nan 0.000 0.543 39 G N -2.070 106.745 108.800 0.024 0.000 2.155 39 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 39 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 39 G C 0.005 174.912 174.900 0.012 0.000 0.983 39 G CA 0.443 45.552 45.100 0.015 0.000 0.676 39 G HN 0.471 nan 8.290 nan 0.000 0.528 40 V N 2.190 122.125 119.914 0.034 0.000 2.487 40 V HA 0.562 4.682 4.120 0.000 0.000 0.298 40 V C -1.851 174.285 176.094 0.070 0.000 1.028 40 V CA -1.684 60.649 62.300 0.055 0.000 0.860 40 V CB 2.415 34.308 31.823 0.116 0.000 0.991 40 V HN 0.169 nan 8.190 nan 0.000 0.427 41 P HA 0.259 nan 4.420 nan 0.000 0.275 41 P C -0.336 177.062 177.300 0.163 0.000 1.227 41 P CA 0.087 63.235 63.100 0.079 0.000 0.781 41 P CB 1.203 32.913 31.700 0.016 0.000 0.906 42 T N 0.126 114.784 114.554 0.174 0.000 2.952 42 T HA 0.585 4.935 4.350 0.000 0.000 0.286 42 T C 0.228 175.128 174.700 0.334 0.000 1.024 42 T CA -0.722 61.521 62.100 0.240 0.000 1.029 42 T CB 0.890 69.897 68.868 0.232 0.000 1.094 42 T HN 0.515 nan 8.240 nan 0.000 0.515 43 W N 1.273 122.610 121.300 0.062 0.000 2.030 43 W HA 0.464 5.124 4.660 0.000 0.000 0.412 43 W C 0.380 176.916 176.519 0.028 0.000 1.715 43 W CA -1.321 56.051 57.345 0.046 0.000 1.895 43 W CB -1.494 27.982 29.460 0.026 0.000 1.381 43 W HN 0.885 nan 8.180 nan 0.000 0.717 44 N N -0.121 118.453 118.700 -0.212 0.000 2.721 44 N HA -0.243 4.497 4.740 0.000 0.000 0.249 44 N C -1.208 174.219 175.510 -0.138 0.000 1.072 44 N CA 1.244 54.060 53.050 -0.391 0.000 0.710 44 N CB -1.289 36.723 38.487 -0.792 0.000 0.993 44 N HN 0.695 nan 8.380 nan 0.000 0.547 45 S N -0.702 114.983 115.700 -0.025 0.000 2.513 45 S HA 0.822 5.292 4.470 0.000 0.000 0.299 45 S C -0.748 173.855 174.600 0.005 0.000 1.087 45 S CA 0.038 58.246 58.200 0.012 0.000 1.012 45 S CB 1.474 64.719 63.200 0.074 0.000 1.044 45 S HN 0.248 nan 8.310 nan 0.000 0.485 46 T N 2.487 117.037 114.554 -0.008 0.000 2.993 46 T HA 0.738 5.088 4.350 0.000 0.000 0.312 46 T C -0.418 174.272 174.700 -0.018 0.000 1.115 46 T CA -0.700 61.389 62.100 -0.019 0.000 1.027 46 T CB 1.571 70.418 68.868 -0.035 0.000 1.116 46 T HN 0.926 nan 8.240 nan 0.000 0.464 47 G N 1.858 110.645 108.800 -0.023 0.000 2.720 47 G HA2 0.740 4.700 3.960 0.000 0.000 0.295 47 G HA3 0.740 4.700 3.960 0.000 0.000 0.295 47 G C -1.730 173.155 174.900 -0.024 0.000 1.437 47 G CA -0.951 44.135 45.100 -0.023 0.000 0.886 47 G HN 0.659 nan 8.290 nan 0.000 0.509 48 R N -0.555 119.938 120.500 -0.012 0.000 2.808 48 R HA 0.850 5.190 4.340 0.000 0.000 0.272 48 R C -0.937 175.375 176.300 0.020 0.000 0.995 48 R CA -0.921 55.197 56.100 0.029 0.000 0.917 48 R CB 2.596 32.931 30.300 0.058 0.000 1.217 48 R HN 0.884 nan 8.270 nan 0.000 0.471 49 A N 2.229 125.079 122.820 0.051 0.000 2.402 49 A HA 0.582 4.902 4.320 0.000 0.000 0.291 49 A C -1.393 176.208 177.584 0.030 0.000 1.051 49 A CA -0.668 51.371 52.037 0.003 0.000 0.716 49 A CB 1.055 20.011 19.000 -0.074 0.000 1.223 49 A HN 0.338 nan 8.150 nan 0.000 0.425 50 L N 1.744 122.980 121.223 0.021 0.000 2.342 50 L HA 0.417 4.757 4.340 0.000 0.000 0.271 50 L C -0.319 176.606 176.870 0.091 0.000 1.008 50 L CA -0.619 54.226 54.840 0.009 0.000 0.818 50 L CB 1.295 43.327 42.059 -0.044 0.000 1.296 50 L HN 0.816 nan 8.230 nan 0.000 0.427 51 Y N 1.269 121.572 120.300 0.004 0.000 2.442 51 Y HA 0.226 4.776 4.550 0.000 0.000 0.330 51 Y C 1.241 177.061 175.900 -0.134 0.000 1.129 51 Y CA 0.126 58.156 58.100 -0.116 0.000 1.365 51 Y CB 1.387 39.627 38.460 -0.366 0.000 1.233 51 Y HN 0.766 nan 8.280 nan 0.000 0.529 52 A N 5.770 128.215 122.820 -0.625 0.000 1.978 52 A HA -0.121 4.199 4.320 0.000 0.000 0.220 52 A C 0.853 178.163 177.584 -0.456 0.000 1.170 52 A CA 1.281 53.037 52.037 -0.468 0.000 0.636 52 A CB -0.419 18.347 19.000 -0.391 0.000 0.810 52 A HN 0.711 nan 8.150 nan 0.000 0.448 53 K N 0.371 120.348 120.400 -0.706 0.000 2.138 53 K HA 0.406 4.726 4.320 0.000 0.000 0.263 53 K C -2.817 173.747 176.600 -0.059 0.000 0.965 53 K CA -2.286 53.822 56.287 -0.298 0.000 0.868 53 K CB 1.340 33.710 32.500 -0.217 0.000 1.083 53 K HN 0.119 nan 8.250 nan 0.000 0.443 54 P HA 0.036 nan 4.420 nan 0.000 0.275 54 P C -0.637 176.698 177.300 0.057 0.000 1.228 54 P CA -0.442 62.658 63.100 0.000 0.000 0.786 54 P CB 1.017 32.699 31.700 -0.029 0.000 0.927 55 V N 0.092 120.036 119.914 0.050 0.000 2.628 55 V HA 0.445 4.565 4.120 0.000 0.000 0.306 55 V C -0.351 175.783 176.094 0.067 0.000 1.045 55 V CA -0.983 61.370 62.300 0.089 0.000 0.905 55 V CB 1.682 33.570 31.823 0.108 0.000 0.997 55 V HN 0.506 nan 8.190 nan 0.000 0.436 56 Q N 2.034 121.882 119.800 0.081 0.000 2.322 56 Q HA 0.431 4.772 4.340 0.000 0.000 0.256 56 Q C 0.629 176.706 176.000 0.130 0.000 0.960 56 Q CA -0.202 55.635 55.803 0.055 0.000 0.934 56 Q CB 1.826 30.581 28.738 0.027 0.000 1.200 56 Q HN 1.032 nan 8.270 nan 0.000 0.435 57 V N 2.686 122.701 119.914 0.168 0.000 3.174 57 V HA 0.269 4.389 4.120 0.000 0.000 0.254 57 V C 0.213 176.561 176.094 0.423 0.000 1.120 57 V CA -0.004 62.476 62.300 0.301 0.000 1.114 57 V CB -0.488 31.529 31.823 0.323 0.000 0.756 57 V HN 0.708 nan 8.190 nan 0.000 0.467 58 W N -0.379 120.982 121.300 0.102 0.000 3.146 58 W HA 0.691 5.351 4.660 0.000 0.000 0.319 58 W C -2.506 174.055 176.519 0.070 0.000 1.258 58 W CA -1.143 56.257 57.345 0.093 0.000 1.189 58 W CB 1.371 30.887 29.460 0.093 0.000 1.412 58 W HN 0.056 nan 8.180 nan 0.000 0.567 59 D N 0.833 121.350 120.400 0.195 0.000 2.481 59 D HA 0.317 4.957 4.640 0.000 0.000 0.246 59 D C 1.143 177.492 176.300 0.081 0.000 1.109 59 D CA -0.200 53.789 54.000 -0.018 0.000 0.845 59 D CB 2.181 43.006 40.800 0.041 0.000 1.160 59 D HN 0.367 nan 8.370 nan 0.000 0.534 60 S N 1.657 117.272 115.700 -0.141 0.000 2.442 60 S HA -0.156 4.314 4.470 0.000 0.000 0.236 60 S C 1.567 176.223 174.600 0.094 0.000 1.007 60 S CA 1.109 59.345 58.200 0.059 0.000 0.965 60 S CB -0.290 62.865 63.200 -0.073 0.000 0.773 60 S HN 0.494 nan 8.310 nan 0.000 0.504 61 T N 2.500 117.079 114.554 0.042 0.000 2.770 61 T HA -0.055 4.295 4.350 0.000 0.000 0.263 61 T C 2.234 176.977 174.700 0.070 0.000 1.039 61 T CA 1.967 64.095 62.100 0.046 0.000 1.142 61 T CB -0.738 68.144 68.868 0.022 0.000 0.868 61 T HN 0.858 nan 8.240 nan 0.000 0.435 62 T N -1.675 112.930 114.554 0.086 0.000 3.051 62 T HA 0.395 4.745 4.350 0.000 0.000 0.255 62 T C 1.889 176.661 174.700 0.121 0.000 1.085 62 T CA 0.942 63.096 62.100 0.090 0.000 1.109 62 T CB -0.019 68.898 68.868 0.082 0.000 0.921 62 T HN 0.527 nan 8.240 nan 0.000 0.488 63 G N 1.652 110.562 108.800 0.185 0.000 2.179 63 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 63 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 63 G C -0.093 174.930 174.900 0.205 0.000 0.977 63 G CA -0.009 45.221 45.100 0.218 0.000 0.641 63 G HN 0.689 nan 8.290 nan 0.000 0.533 64 N N -0.325 118.492 118.700 0.196 0.000 2.508 64 N HA 0.447 5.187 4.740 0.000 0.000 0.264 64 N C -0.094 175.567 175.510 0.252 0.000 1.216 64 N CA -0.075 53.080 53.050 0.176 0.000 0.943 64 N CB 1.492 40.060 38.487 0.137 0.000 1.113 64 N HN 0.102 nan 8.380 nan 0.000 0.447 65 V N 1.116 121.159 119.914 0.215 0.000 2.581 65 V HA 0.567 4.687 4.120 0.000 0.000 0.303 65 V C 0.223 176.476 176.094 0.265 0.000 1.041 65 V CA -0.911 61.556 62.300 0.277 0.000 0.907 65 V CB 1.533 33.492 31.823 0.228 0.000 0.994 65 V HN 0.763 nan 8.190 nan 0.000 0.442 66 A N 2.908 125.923 122.820 0.324 0.000 2.322 66 A HA 0.701 5.021 4.320 0.000 0.000 0.269 66 A C 0.291 178.097 177.584 0.369 0.000 1.094 66 A CA -0.155 52.065 52.037 0.305 0.000 0.807 66 A CB 0.522 19.715 19.000 0.321 0.000 1.047 66 A HN 0.748 nan 8.150 nan 0.000 0.487 67 S N -0.178 115.674 115.700 0.253 0.000 2.549 67 S HA 0.806 5.276 4.470 0.000 0.000 0.297 67 S C -0.801 173.925 174.600 0.211 0.000 1.115 67 S CA -0.280 58.018 58.200 0.164 0.000 1.059 67 S CB 0.785 63.993 63.200 0.013 0.000 1.046 67 S HN 0.838 nan 8.310 nan 0.000 0.506 68 F N -0.029 119.969 119.950 0.081 0.000 2.685 68 F HA 0.815 5.342 4.527 0.000 0.000 0.315 68 F C -0.933 174.766 175.800 -0.168 0.000 1.126 68 F CA -1.010 56.913 58.000 -0.128 0.000 0.950 68 F CB 1.333 40.228 39.000 -0.175 0.000 1.360 68 F HN 0.517 nan 8.300 nan 0.000 0.469 69 E N 0.705 120.877 120.200 -0.047 0.000 2.290 69 E HA 0.498 4.848 4.350 0.000 0.000 0.274 69 E C -1.946 174.584 176.600 -0.117 0.000 0.889 69 E CA -0.609 55.737 56.400 -0.089 0.000 0.760 69 E CB 2.368 31.979 29.700 -0.149 0.000 1.206 69 E HN 0.928 nan 8.360 nan 0.000 0.419 70 T N 3.246 117.825 114.554 0.041 0.000 2.912 70 T HA 0.608 4.958 4.350 0.000 0.000 0.299 70 T C -1.330 173.478 174.700 0.180 0.000 1.052 70 T CA -0.554 61.636 62.100 0.150 0.000 0.996 70 T CB 0.945 70.019 68.868 0.343 0.000 1.070 70 T HN 0.463 nan 8.240 nan 0.000 0.465 71 R N 2.612 123.285 120.500 0.287 0.000 2.628 71 R HA 0.782 5.122 4.340 0.000 0.000 0.288 71 R C -1.300 175.296 176.300 0.493 0.000 0.980 71 R CA -0.734 55.486 56.100 0.200 0.000 0.891 71 R CB 1.696 32.039 30.300 0.071 0.000 1.188 71 R HN 0.650 nan 8.270 nan 0.000 0.450 72 F N -2.006 118.074 119.950 0.217 0.000 2.713 72 F HA 0.657 5.184 4.527 0.000 0.000 0.311 72 F C -1.188 174.657 175.800 0.074 0.000 1.141 72 F CA -0.989 57.155 58.000 0.240 0.000 0.939 72 F CB 1.730 40.925 39.000 0.324 0.000 1.325 72 F HN 0.205 nan 8.300 nan 0.000 0.453 73 S N 1.420 117.283 115.700 0.272 0.000 2.500 73 S HA 0.826 5.296 4.470 0.000 0.000 0.301 73 S C -1.252 173.455 174.600 0.178 0.000 1.092 73 S CA -0.591 57.633 58.200 0.039 0.000 1.030 73 S CB 1.430 64.630 63.200 -0.001 0.000 1.031 73 S HN 0.727 nan 8.310 nan 0.000 0.483 74 F N -0.124 119.827 119.950 0.002 0.000 2.675 74 F HA 0.915 5.442 4.527 0.000 0.000 0.324 74 F C -0.478 175.318 175.800 -0.006 0.000 1.106 74 F CA -1.115 56.881 58.000 -0.007 0.000 0.970 74 F CB 1.312 40.304 39.000 -0.014 0.000 1.385 74 F HN 0.436 nan 8.300 nan 0.000 0.489 75 S N 0.949 116.912 115.700 0.437 0.000 2.572 75 S HA 0.731 5.201 4.470 0.000 0.000 0.274 75 S C -1.614 173.175 174.600 0.314 0.000 1.150 75 S CA -0.543 57.830 58.200 0.289 0.000 0.944 75 S CB 0.819 64.091 63.200 0.120 0.000 1.071 75 S HN 0.675 nan 8.310 nan 0.000 0.479 76 I N 4.289 125.047 120.570 0.313 0.000 2.410 76 I HA 0.484 4.654 4.170 0.000 0.000 0.286 76 I C 0.003 176.167 176.117 0.078 0.000 1.009 76 I CA -0.591 60.807 61.300 0.163 0.000 1.111 76 I CB 1.694 39.844 38.000 0.251 0.000 1.262 76 I HN 0.473 nan 8.210 nan 0.000 0.443 77 R N 5.727 126.216 120.500 -0.017 0.000 2.338 77 R HA 0.433 4.773 4.340 0.000 0.000 0.317 77 R C -0.865 175.373 176.300 -0.104 0.000 0.968 77 R CA -0.473 55.597 56.100 -0.049 0.000 0.849 77 R CB 1.141 31.403 30.300 -0.064 0.000 1.128 77 R HN 0.566 nan 8.270 nan 0.000 0.448 78 Q N 5.347 125.088 119.800 -0.098 0.000 2.506 78 Q HA 0.220 4.560 4.340 0.000 0.000 0.242 78 Q C -1.905 173.964 176.000 -0.218 0.000 1.060 78 Q CA -1.887 53.842 55.803 -0.124 0.000 0.826 78 Q CB 1.990 30.706 28.738 -0.036 0.000 1.169 78 Q HN 0.530 nan 8.270 nan 0.000 0.521 79 P HA -0.109 nan 4.420 nan 0.000 0.218 79 P C -0.523 176.401 177.300 -0.627 0.000 1.149 79 P CA 1.075 63.753 63.100 -0.704 0.000 0.817 79 P CB 0.317 31.270 31.700 -1.245 0.000 0.785 80 F N -0.365 119.579 119.950 -0.010 0.000 2.366 80 F HA 0.346 4.873 4.527 0.000 0.000 0.366 80 F C -1.366 174.427 175.800 -0.011 0.000 1.096 80 F CA -3.070 54.919 58.000 -0.020 0.000 1.060 80 F CB 0.485 39.464 39.000 -0.035 0.000 1.282 80 F HN -0.131 nan 8.300 nan 0.000 0.450 81 P HA -0.134 nan 4.420 nan 0.000 0.215 81 P C 0.604 177.944 177.300 0.066 0.000 1.153 81 P CA 1.210 64.352 63.100 0.070 0.000 0.853 81 P CB 0.167 31.892 31.700 0.042 0.000 0.788 82 R N 0.898 121.430 120.500 0.053 0.000 2.604 82 R HA 0.437 4.777 4.340 0.000 0.000 0.287 82 R C -1.909 174.359 176.300 -0.054 0.000 0.970 82 R CA -1.593 54.507 56.100 -0.000 0.000 0.946 82 R CB -0.882 29.410 30.300 -0.012 0.000 1.127 82 R HN 0.135 nan 8.270 nan 0.000 0.473 83 P HA 0.022 nan 4.420 nan 0.000 0.226 83 P C -0.593 176.634 177.300 -0.123 0.000 1.161 83 P CA 0.953 63.926 63.100 -0.211 0.000 0.804 83 P CB 0.179 31.656 31.700 -0.371 0.000 0.829 84 H N -3.103 116.044 119.070 0.129 0.000 3.143 84 H HA 0.353 4.909 4.556 0.000 0.000 0.303 84 H C -3.397 172.059 175.328 0.214 0.000 1.109 84 H CA -1.949 54.203 56.048 0.172 0.000 1.494 84 H CB 0.112 30.021 29.762 0.243 0.000 2.132 84 H HN -0.193 nan 8.280 nan 0.000 0.433 85 P HA 0.462 nan 4.420 nan 0.000 0.272 85 P C -0.723 176.777 177.300 0.333 0.000 1.230 85 P CA 0.039 63.298 63.100 0.265 0.000 0.788 85 P CB 0.980 32.781 31.700 0.168 0.000 0.949 86 A N 0.927 123.904 122.820 0.263 0.000 2.608 86 A HA 0.407 4.727 4.320 0.000 0.000 0.292 86 A C -0.315 177.422 177.584 0.256 0.000 1.066 86 A CA -0.376 51.793 52.037 0.220 0.000 0.676 86 A CB 0.909 19.888 19.000 -0.035 0.000 1.277 86 A HN 0.476 nan 8.150 nan 0.000 0.413 87 D N -0.251 120.310 120.400 0.268 0.000 2.469 87 D HA 0.409 5.050 4.640 0.000 0.000 0.240 87 D C 0.797 177.334 176.300 0.394 0.000 1.087 87 D CA 1.502 55.636 54.000 0.223 0.000 0.876 87 D CB 1.410 42.227 40.800 0.028 0.000 1.160 87 D HN 1.361 nan 8.370 nan 0.000 0.497 88 G N 0.849 109.879 108.800 0.384 0.000 2.347 88 G HA2 0.239 4.200 3.960 0.000 0.000 0.341 88 G HA3 0.239 4.200 3.960 0.000 0.000 0.341 88 G C -1.882 172.975 174.900 -0.072 0.000 1.287 88 G CA -0.488 44.800 45.100 0.313 0.000 0.984 88 G HN 0.172 nan 8.290 nan 0.000 0.526 89 L N -2.036 119.112 121.223 -0.125 0.000 2.376 89 L HA 1.011 5.352 4.340 0.000 0.000 0.258 89 L C 0.046 176.798 176.870 -0.198 0.000 1.013 89 L CA -1.093 53.614 54.840 -0.221 0.000 0.822 89 L CB 1.798 43.758 42.059 -0.166 0.000 1.388 89 L HN 2.019 nan 8.230 nan 0.000 0.413 90 V N -1.235 118.597 119.914 -0.137 0.000 3.078 90 V HA 0.727 4.847 4.120 0.000 0.000 0.311 90 V C -1.288 174.920 176.094 0.190 0.000 1.138 90 V CA -0.617 61.673 62.300 -0.016 0.000 1.007 90 V CB 1.928 33.599 31.823 -0.252 0.000 1.045 90 V HN 0.996 nan 8.190 nan 0.000 0.432 91 F N 5.074 125.098 119.950 0.124 0.000 2.436 91 F HA 0.911 5.438 4.527 0.000 0.000 0.340 91 F C -0.945 174.902 175.800 0.078 0.000 1.113 91 F CA -1.481 56.456 58.000 -0.104 0.000 1.022 91 F CB 1.516 40.517 39.000 0.002 0.000 1.128 91 F HN 0.772 nan 8.300 nan 0.000 0.466 92 F N 5.220 124.531 119.950 -1.066 0.000 2.650 92 F HA 0.837 5.364 4.527 0.000 0.000 0.320 92 F C -1.974 173.398 175.800 -0.713 0.000 1.091 92 F CA -2.075 55.528 58.000 -0.662 0.000 0.962 92 F CB 1.191 39.987 39.000 -0.339 0.000 1.363 92 F HN 0.289 nan 8.300 nan 0.000 0.482 93 I N 2.002 122.385 120.570 -0.312 0.000 2.499 93 I HA 0.796 4.966 4.170 0.000 0.000 0.288 93 I C -0.587 175.574 176.117 0.073 0.000 1.048 93 I CA -0.898 60.237 61.300 -0.275 0.000 1.062 93 I CB 1.561 39.486 38.000 -0.124 0.000 1.238 93 I HN 1.054 nan 8.210 nan 0.000 0.426 94 A N 6.943 129.779 122.820 0.026 0.000 2.588 94 A HA 0.907 5.227 4.320 0.000 0.000 0.290 94 A C -2.994 174.613 177.584 0.038 0.000 1.136 94 A CA -1.589 50.562 52.037 0.190 0.000 0.681 94 A CB 1.648 20.883 19.000 0.391 0.000 1.282 94 A HN 0.369 nan 8.150 nan 0.000 0.421 95 P HA 0.267 nan 4.420 nan 0.000 0.270 95 P C -2.498 174.742 177.300 -0.101 0.000 1.223 95 P CA -0.698 62.384 63.100 -0.031 0.000 0.785 95 P CB -0.056 31.628 31.700 -0.026 0.000 0.923 96 P HA 0.036 nan 4.420 nan 0.000 0.274 96 P C -0.553 176.676 177.300 -0.117 0.000 1.237 96 P CA -0.104 62.936 63.100 -0.099 0.000 0.793 96 P CB 0.206 31.860 31.700 -0.076 0.000 0.977 97 N N -2.126 116.507 118.700 -0.113 0.000 2.758 97 N HA -0.118 4.622 4.740 0.000 0.000 0.248 97 N C -0.090 175.332 175.510 -0.145 0.000 1.076 97 N CA 0.339 53.324 53.050 -0.107 0.000 0.696 97 N CB -1.650 36.787 38.487 -0.084 0.000 0.979 97 N HN 0.654 nan 8.380 nan 0.000 0.550 98 T N -2.063 112.364 114.554 -0.210 0.000 2.927 98 T HA 0.437 4.788 4.350 0.000 0.000 0.281 98 T C 0.135 174.739 174.700 -0.160 0.000 0.998 98 T CA -0.867 61.036 62.100 -0.327 0.000 1.019 98 T CB 2.086 70.452 68.868 -0.836 0.000 1.061 98 T HN 0.289 nan 8.240 nan 0.000 0.518 99 Q N 0.075 119.825 119.800 -0.084 0.000 2.257 99 Q HA 0.472 4.813 4.340 0.000 0.000 0.262 99 Q C -0.943 175.078 176.000 0.035 0.000 0.997 99 Q CA -0.947 54.847 55.803 -0.015 0.000 0.873 99 Q CB 0.828 29.562 28.738 -0.007 0.000 1.312 99 Q HN 0.595 nan 8.270 nan 0.000 0.450 100 T N 2.124 116.679 114.554 0.002 0.000 2.866 100 T HA 0.174 4.524 4.350 0.000 0.000 0.293 100 T C 0.595 175.283 174.700 -0.020 0.000 1.005 100 T CA 0.416 62.507 62.100 -0.016 0.000 1.162 100 T CB 0.406 69.254 68.868 -0.033 0.000 0.968 100 T HN 0.699 nan 8.240 nan 0.000 0.530 101 G N 2.007 110.779 108.800 -0.048 0.000 2.504 101 G HA2 0.368 4.328 3.960 0.000 0.000 0.257 101 G HA3 0.368 4.328 3.960 0.000 0.000 0.257 101 G C -0.068 174.776 174.900 -0.095 0.000 1.451 101 G CA -0.542 44.494 45.100 -0.107 0.000 1.059 101 G HN 0.685 nan 8.290 nan 0.000 0.550 102 E N -1.050 119.081 120.200 -0.114 0.000 2.383 102 E HA 0.441 4.791 4.350 0.000 0.000 0.264 102 E C 0.969 177.597 176.600 0.046 0.000 1.050 102 E CA 0.607 56.984 56.400 -0.037 0.000 0.896 102 E CB 0.702 30.367 29.700 -0.059 0.000 0.982 102 E HN 0.501 nan 8.360 nan 0.000 0.424 103 G N 1.948 110.765 108.800 0.028 0.000 2.624 103 G HA2 0.466 4.426 3.960 0.000 0.000 0.217 103 G HA3 0.466 4.426 3.960 0.000 0.000 0.217 103 G C 0.616 175.506 174.900 -0.016 0.000 1.506 103 G CA -0.110 44.987 45.100 -0.004 0.000 1.072 103 G HN 0.943 nan 8.290 nan 0.000 0.568 104 G N -0.764 107.979 108.800 -0.094 0.000 2.596 104 G HA2 0.020 3.980 3.960 0.000 0.000 0.295 104 G HA3 0.020 3.980 3.960 0.000 0.000 0.295 104 G C 1.463 176.171 174.900 -0.320 0.000 1.240 104 G CA 1.002 45.991 45.100 -0.185 0.000 0.985 104 G HN 1.780 nan 8.290 nan 0.000 0.555 105 G N -1.407 107.149 108.800 -0.406 0.000 2.586 105 G HA2 0.126 4.086 3.960 0.000 0.000 0.215 105 G HA3 0.126 4.086 3.960 0.000 0.000 0.215 105 G C 1.173 175.547 174.900 -0.876 0.000 1.128 105 G CA 1.665 46.426 45.100 -0.565 0.000 0.774 105 G HN 0.591 nan 8.290 nan 0.000 0.543 106 Y N -1.201 118.865 120.300 -0.389 0.000 2.457 106 Y HA 0.313 4.863 4.550 0.000 0.000 0.263 106 Y C 1.058 176.815 175.900 -0.239 0.000 1.164 106 Y CA -1.674 56.253 58.100 -0.288 0.000 1.274 106 Y CB -0.212 38.216 38.460 -0.054 0.000 1.097 106 Y HN 0.159 nan 8.280 nan 0.000 0.523 107 F N -0.822 119.151 119.950 0.038 0.000 3.030 107 F HA -0.324 4.203 4.527 0.000 0.000 0.302 107 F C 1.721 177.435 175.800 -0.144 0.000 0.749 107 F CA 1.071 59.023 58.000 -0.080 0.000 1.040 107 F CB -1.795 37.135 39.000 -0.116 0.000 1.383 107 F HN 0.169 nan 8.300 nan 0.000 0.368 108 G N 0.134 108.943 108.800 0.016 0.000 2.157 108 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 108 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 108 G C 0.713 175.500 174.900 -0.189 0.000 0.979 108 G CA 0.421 45.477 45.100 -0.074 0.000 0.650 108 G HN 1.045 nan 8.290 nan 0.000 0.529 109 I N -3.893 116.521 120.570 -0.260 0.000 4.181 109 I HA 0.555 4.726 4.170 0.000 0.000 0.331 109 I C 0.634 176.477 176.117 -0.456 0.000 1.312 109 I CA -0.562 60.440 61.300 -0.496 0.000 1.146 109 I CB 0.440 37.875 38.000 -0.942 0.000 1.074 109 I HN 0.052 nan 8.210 nan 0.000 0.402 110 Y N 3.101 123.161 120.300 -0.399 0.000 2.331 110 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 110 Y C -0.628 175.026 175.900 -0.409 0.000 0.992 110 Y CA -1.284 56.590 58.100 -0.376 0.000 1.121 110 Y CB 1.017 39.341 38.460 -0.228 0.000 1.184 110 Y HN 0.083 nan 8.280 nan 0.000 0.469 111 N N 7.953 126.062 118.700 -0.984 0.000 2.564 111 N HA 0.277 5.017 4.740 0.000 0.000 0.248 111 N C -2.317 172.627 175.510 -0.943 0.000 0.986 111 N CA -2.085 50.519 53.050 -0.743 0.000 0.921 111 N CB 1.602 39.835 38.487 -0.424 0.000 1.136 111 N HN 0.400 nan 8.380 nan 0.000 0.509 112 P HA -0.176 nan 4.420 nan 0.000 0.217 112 P C 1.724 178.816 177.300 -0.347 0.000 1.148 112 P CA 1.072 63.825 63.100 -0.579 0.000 0.828 112 P CB 0.220 31.723 31.700 -0.328 0.000 0.783 113 L N -0.692 120.361 121.223 -0.284 0.000 1.910 113 L HA -0.074 4.266 4.340 0.000 0.000 0.221 113 L C 1.471 178.240 176.870 -0.169 0.000 1.084 113 L CA 2.616 57.349 54.840 -0.177 0.000 0.779 113 L CB -2.065 39.911 42.059 -0.139 0.000 0.888 113 L HN 0.232 nan 8.230 nan 0.000 0.432 114 S N -0.135 115.465 115.700 -0.167 0.000 2.516 114 S HA 0.611 5.081 4.470 0.000 0.000 0.268 114 S C -2.867 171.641 174.600 -0.153 0.000 1.251 114 S CA -1.437 56.693 58.200 -0.116 0.000 1.153 114 S CB 0.366 63.538 63.200 -0.047 0.000 1.009 114 S HN 0.487 nan 8.310 nan 0.000 0.479 115 P HA 0.277 nan 4.420 nan 0.000 0.271 115 P C -0.885 176.365 177.300 -0.083 0.000 1.216 115 P CA -0.191 62.727 63.100 -0.304 0.000 0.771 115 P CB 0.001 31.559 31.700 -0.236 0.000 0.864 116 Y N 2.261 122.578 120.300 0.027 0.000 2.509 116 Y HA 0.745 5.295 4.550 0.000 0.000 0.341 116 Y C -2.583 173.411 175.900 0.156 0.000 1.038 116 Y CA -3.783 54.362 58.100 0.074 0.000 1.089 116 Y CB -0.102 38.399 38.460 0.069 0.000 1.241 116 Y HN 0.246 nan 8.280 nan 0.000 0.468 117 P HA 0.292 nan 4.420 nan 0.000 0.272 117 P C -1.108 176.421 177.300 0.382 0.000 1.230 117 P CA 0.242 63.452 63.100 0.184 0.000 0.788 117 P CB 0.886 32.658 31.700 0.120 0.000 0.949 118 F N -1.479 118.581 119.950 0.183 0.000 2.725 118 F HA 0.543 5.070 4.527 0.000 0.000 0.309 118 F C -2.210 173.673 175.800 0.138 0.000 1.132 118 F CA -1.329 56.792 58.000 0.203 0.000 0.957 118 F CB 0.493 39.657 39.000 0.274 0.000 1.286 118 F HN 0.058 nan 8.300 nan 0.000 0.440 119 V N 2.268 122.434 119.914 0.420 0.000 2.487 119 V HA 0.952 5.072 4.120 0.000 0.000 0.298 119 V C -0.320 176.023 176.094 0.415 0.000 1.028 119 V CA -0.137 62.344 62.300 0.302 0.000 0.860 119 V CB 1.034 32.965 31.823 0.180 0.000 0.991 119 V HN 1.340 nan 8.190 nan 0.000 0.427 120 A N 4.121 127.195 122.820 0.424 0.000 2.556 120 A HA 0.919 5.239 4.320 0.000 0.000 0.294 120 A C -1.419 176.321 177.584 0.260 0.000 1.091 120 A CA -0.601 51.629 52.037 0.322 0.000 0.704 120 A CB 2.242 21.400 19.000 0.263 0.000 1.300 120 A HN 0.617 nan 8.150 nan 0.000 0.406 121 V N 2.289 122.357 119.914 0.255 0.000 2.378 121 V HA 0.413 4.533 4.120 0.000 0.000 0.288 121 V C -0.108 175.956 176.094 -0.050 0.000 1.016 121 V CA -0.366 62.024 62.300 0.149 0.000 0.840 121 V CB 1.123 33.130 31.823 0.306 0.000 0.994 121 V HN 1.010 nan 8.190 nan 0.000 0.431 122 E N 4.117 124.172 120.200 -0.241 0.000 2.222 122 E HA 0.663 5.013 4.350 0.000 0.000 0.272 122 E C -1.578 174.627 176.600 -0.659 0.000 0.982 122 E CA -0.724 55.434 56.400 -0.404 0.000 0.842 122 E CB 1.779 31.268 29.700 -0.352 0.000 1.144 122 E HN 0.408 nan 8.360 nan 0.000 0.397 123 F N 1.455 121.360 119.950 -0.074 0.000 2.564 123 F HA 0.222 4.749 4.527 0.000 0.000 0.368 123 F C -0.345 175.495 175.800 0.067 0.000 1.127 123 F CA -0.924 57.138 58.000 0.104 0.000 1.170 123 F CB 1.230 40.227 39.000 -0.005 0.000 1.397 123 F HN 0.435 nan 8.300 nan 0.000 0.493 124 D N 1.466 121.921 120.400 0.091 0.000 2.277 124 D HA 0.180 4.820 4.640 0.000 0.000 0.249 124 D C 0.972 177.245 176.300 -0.046 0.000 1.134 124 D CA 0.171 54.198 54.000 0.045 0.000 0.863 124 D CB 1.587 42.289 40.800 -0.163 0.000 1.143 124 D HN 0.571 nan 8.370 nan 0.000 0.458 125 T N 0.653 115.287 114.554 0.132 0.000 3.010 125 T HA 0.187 4.537 4.350 0.000 0.000 0.257 125 T C 0.381 175.158 174.700 0.129 0.000 1.020 125 T CA -0.406 61.754 62.100 0.100 0.000 0.938 125 T CB 0.006 68.993 68.868 0.199 0.000 1.049 125 T HN 0.228 nan 8.240 nan 0.000 0.522 126 F N 2.192 122.131 119.950 -0.018 0.000 2.507 126 F HA 0.610 5.137 4.527 0.000 0.000 0.325 126 F C -0.098 175.620 175.800 -0.137 0.000 1.116 126 F CA -1.706 56.246 58.000 -0.081 0.000 0.930 126 F CB 1.747 40.688 39.000 -0.098 0.000 1.146 126 F HN -0.158 nan 8.300 nan 0.000 0.447 127 R N 5.176 125.113 120.500 -0.938 0.000 2.248 127 R HA 0.260 4.600 4.340 0.000 0.000 0.337 127 R C -0.655 175.112 176.300 -0.888 0.000 1.106 127 R CA -0.133 55.549 56.100 -0.697 0.000 0.959 127 R CB -0.264 29.736 30.300 -0.501 0.000 1.075 127 R HN 0.791 nan 8.270 nan 0.000 0.480 128 N N 0.074 118.373 118.700 -0.669 0.000 2.364 128 N HA 0.011 4.751 4.740 0.000 0.000 0.264 128 N C 1.244 176.263 175.510 -0.818 0.000 1.263 128 N CA 0.204 52.733 53.050 -0.869 0.000 0.959 128 N CB 0.793 38.251 38.487 -1.715 0.000 1.204 128 N HN 0.525 nan 8.380 nan 0.000 0.550 129 T N -2.709 111.395 114.554 -0.750 0.000 2.881 129 T HA -0.159 4.191 4.350 0.000 0.000 0.270 129 T C 1.257 175.831 174.700 -0.210 0.000 1.068 129 T CA 1.210 63.099 62.100 -0.352 0.000 1.131 129 T CB -0.472 68.309 68.868 -0.145 0.000 0.871 129 T HN 0.785 nan 8.240 nan 0.000 0.479 130 W N 1.222 122.498 121.300 -0.040 0.000 3.290 130 W HA 0.522 5.182 4.660 0.000 0.000 0.287 130 W C -0.678 175.824 176.519 -0.029 0.000 1.288 130 W CA -1.238 56.088 57.345 -0.032 0.000 1.725 130 W CB -0.227 29.216 29.460 -0.029 0.000 1.103 130 W HN -0.091 nan 8.180 nan 0.000 0.670 131 D N 2.470 122.771 120.400 -0.166 0.000 2.229 131 D HA 0.288 4.928 4.640 0.000 0.000 0.249 131 D C -1.917 174.340 176.300 -0.072 0.000 1.027 131 D CA -1.619 52.360 54.000 -0.035 0.000 0.923 131 D CB 1.684 42.475 40.800 -0.015 0.000 1.174 131 D HN -0.142 nan 8.370 nan 0.000 0.443 132 P HA 0.152 nan 4.420 nan 0.000 0.297 132 P C -0.573 176.707 177.300 -0.034 0.000 1.307 132 P CA -0.554 62.480 63.100 -0.111 0.000 0.773 132 P CB 0.710 32.296 31.700 -0.189 0.000 1.265 133 Q N 0.264 120.055 119.800 -0.015 0.000 2.428 133 Q HA 0.241 4.581 4.340 0.000 0.000 0.276 133 Q C -0.252 175.830 176.000 0.137 0.000 1.059 133 Q CA 0.033 55.844 55.803 0.012 0.000 0.923 133 Q CB -0.304 28.428 28.738 -0.010 0.000 1.283 133 Q HN 0.326 nan 8.270 nan 0.000 0.447 134 I N -2.232 118.357 120.570 0.030 0.000 2.910 134 I HA 0.674 4.844 4.170 0.000 0.000 0.310 134 I C -2.629 173.389 176.117 -0.165 0.000 1.043 134 I CA -3.205 58.063 61.300 -0.054 0.000 1.053 134 I CB 0.742 38.654 38.000 -0.146 0.000 1.242 134 I HN 0.541 nan 8.210 nan 0.000 0.452 135 P HA 0.378 nan 4.420 nan 0.000 0.276 135 P C -1.290 175.708 177.300 -0.505 0.000 1.244 135 P CA 0.006 62.771 63.100 -0.559 0.000 0.801 135 P CB 0.402 31.500 31.700 -1.003 0.000 1.006 136 H N -1.104 117.878 119.070 -0.147 0.000 3.037 136 H HA 0.507 5.063 4.556 0.000 0.000 0.355 136 H C -1.201 174.353 175.328 0.376 0.000 1.263 136 H CA -0.950 55.182 56.048 0.139 0.000 1.129 136 H CB 0.612 30.420 29.762 0.077 0.000 1.861 136 H HN 0.154 nan 8.280 nan 0.000 0.546 137 I N 1.113 121.984 120.570 0.502 0.000 2.428 137 I HA 0.527 4.697 4.170 0.000 0.000 0.296 137 I C 0.550 176.772 176.117 0.176 0.000 0.985 137 I CA -0.379 61.007 61.300 0.143 0.000 1.260 137 I CB 1.788 39.815 38.000 0.045 0.000 1.389 137 I HN 0.766 nan 8.210 nan 0.000 0.484 138 G N 5.739 114.570 108.800 0.051 0.000 2.667 138 G HA2 0.685 4.645 3.960 0.000 0.000 0.298 138 G HA3 0.685 4.645 3.960 0.000 0.000 0.298 138 G C -1.217 173.722 174.900 0.064 0.000 1.377 138 G CA -0.512 44.657 45.100 0.114 0.000 0.964 138 G HN 0.449 nan 8.290 nan 0.000 0.493 139 I N 1.885 122.511 120.570 0.093 0.000 2.330 139 I HA 0.264 4.434 4.170 0.000 0.000 0.289 139 I C -0.986 175.204 176.117 0.121 0.000 1.001 139 I CA -0.702 60.666 61.300 0.113 0.000 1.193 139 I CB 1.684 39.751 38.000 0.112 0.000 1.345 139 I HN 0.239 nan 8.210 nan 0.000 0.461 140 D N 6.572 127.069 120.400 0.163 0.000 2.278 140 D HA 0.417 5.057 4.640 0.000 0.000 0.245 140 D C -0.606 175.758 176.300 0.107 0.000 1.052 140 D CA -0.211 53.894 54.000 0.176 0.000 0.834 140 D CB 2.806 43.811 40.800 0.342 0.000 1.194 140 D HN 0.032 nan 8.370 nan 0.000 0.481 141 V N 3.663 123.541 119.914 -0.060 0.000 2.380 141 V HA 0.206 4.326 4.120 0.000 0.000 0.286 141 V C 0.315 176.144 176.094 -0.442 0.000 1.015 141 V CA -0.822 61.358 62.300 -0.200 0.000 0.834 141 V CB 0.999 32.766 31.823 -0.094 0.000 1.009 141 V HN 0.534 nan 8.190 nan 0.000 0.428 142 N N 1.659 119.781 118.700 -0.965 0.000 2.857 142 N HA -0.187 4.553 4.740 0.000 0.000 0.242 142 N C 0.186 175.261 175.510 -0.726 0.000 0.983 142 N CA 1.791 54.248 53.050 -0.988 0.000 0.934 142 N CB -0.676 37.575 38.487 -0.393 0.000 1.115 142 N HN 0.938 nan 8.380 nan 0.000 0.593 143 S N -1.602 113.759 115.700 -0.565 0.000 2.588 143 S HA 0.544 5.014 4.470 0.000 0.000 0.269 143 S C 0.364 174.972 174.600 0.012 0.000 1.157 143 S CA -0.132 57.917 58.200 -0.252 0.000 0.824 143 S CB 1.583 64.610 63.200 -0.288 0.000 1.126 143 S HN 0.407 nan 8.310 nan 0.000 0.464 144 V N 0.747 120.572 119.914 -0.149 0.000 3.514 144 V HA 0.561 4.681 4.120 0.000 0.000 0.301 144 V C 0.084 176.102 176.094 -0.127 0.000 1.346 144 V CA 0.123 62.418 62.300 -0.009 0.000 1.156 144 V CB -0.710 31.133 31.823 0.033 0.000 1.029 144 V HN 0.634 nan 8.190 nan 0.000 0.428 145 I N 2.451 122.889 120.570 -0.221 0.000 2.268 145 I HA 0.273 4.443 4.170 0.000 0.000 0.290 145 I C 0.600 176.717 176.117 -0.001 0.000 1.125 145 I CA -0.107 61.127 61.300 -0.111 0.000 1.236 145 I CB 0.423 38.331 38.000 -0.154 0.000 1.469 145 I HN 0.160 nan 8.210 nan 0.000 0.512 146 S N 2.899 118.647 115.700 0.082 0.000 2.561 146 S HA -0.079 4.391 4.470 0.000 0.000 0.294 146 S C 1.645 176.270 174.600 0.042 0.000 1.294 146 S CA 0.270 58.518 58.200 0.080 0.000 1.055 146 S CB 0.682 63.947 63.200 0.108 0.000 0.819 146 S HN 0.797 nan 8.310 nan 0.000 0.503 147 T N -0.699 113.878 114.554 0.040 0.000 3.014 147 T HA 0.179 4.529 4.350 0.000 0.000 0.263 147 T C 0.333 175.053 174.700 0.033 0.000 1.078 147 T CA 0.545 62.662 62.100 0.028 0.000 1.135 147 T CB -0.020 68.865 68.868 0.029 0.000 0.895 147 T HN 0.399 nan 8.240 nan 0.000 0.480 148 K N 1.017 121.444 120.400 0.045 0.000 2.542 148 K HA 0.570 4.890 4.320 0.000 0.000 0.259 148 K C -1.132 175.496 176.600 0.048 0.000 0.932 148 K CA -0.334 55.979 56.287 0.043 0.000 0.820 148 K CB 2.447 34.981 32.500 0.056 0.000 1.345 148 K HN 0.317 nan 8.250 nan 0.000 0.432 149 T N -1.596 112.977 114.554 0.031 0.000 2.864 149 T HA 0.801 5.151 4.350 0.000 0.000 0.299 149 T C -1.426 173.316 174.700 0.071 0.000 1.166 149 T CA -0.899 61.221 62.100 0.033 0.000 1.007 149 T CB 1.645 70.439 68.868 -0.123 0.000 1.219 149 T HN 0.347 nan 8.240 nan 0.000 0.506 150 V N 2.259 122.258 119.914 0.142 0.000 2.891 150 V HA 0.703 4.823 4.120 0.000 0.000 0.304 150 V C -2.795 173.452 176.094 0.256 0.000 1.171 150 V CA -2.190 60.219 62.300 0.182 0.000 0.943 150 V CB 2.621 34.570 31.823 0.210 0.000 1.037 150 V HN 0.979 nan 8.190 nan 0.000 0.427 151 P HA 0.449 nan 4.420 nan 0.000 0.277 151 P C -1.401 176.007 177.300 0.179 0.000 1.240 151 P CA -0.048 63.159 63.100 0.177 0.000 0.798 151 P CB 1.114 32.882 31.700 0.112 0.000 0.979 152 F N -2.112 117.762 119.950 -0.126 0.000 2.645 152 F HA 0.600 5.127 4.527 0.000 0.000 0.310 152 F C -1.307 174.368 175.800 -0.208 0.000 1.102 152 F CA -0.907 56.761 58.000 -0.552 0.000 0.952 152 F CB 0.893 39.312 39.000 -0.967 0.000 1.326 152 F HN 0.035 nan 8.300 nan 0.000 0.456 153 T N 4.138 118.714 114.554 0.037 0.000 2.756 153 T HA 0.466 4.816 4.350 0.000 0.000 0.290 153 T C -0.602 174.097 174.700 -0.002 0.000 0.985 153 T CA -0.360 61.738 62.100 -0.004 0.000 0.955 153 T CB 0.999 69.910 68.868 0.072 0.000 0.930 153 T HN 0.751 nan 8.240 nan 0.000 0.451 154 L N 3.367 124.551 121.223 -0.065 0.000 2.456 154 L HA 0.301 4.641 4.340 0.000 0.000 0.272 154 L C 0.233 176.875 176.870 -0.380 0.000 1.189 154 L CA -0.041 54.748 54.840 -0.085 0.000 0.846 154 L CB 0.514 42.647 42.059 0.123 0.000 1.111 154 L HN 0.499 nan 8.230 nan 0.000 0.475 155 D N 3.680 123.660 120.400 -0.700 0.000 2.479 155 D HA 0.056 4.696 4.640 0.000 0.000 0.218 155 D C -0.234 176.001 176.300 -0.109 0.000 1.131 155 D CA -0.253 53.509 54.000 -0.396 0.000 0.916 155 D CB -0.183 40.383 40.800 -0.390 0.000 1.022 155 D HN 0.449 nan 8.370 nan 0.000 0.515 156 N N 2.833 121.492 118.700 -0.067 0.000 2.332 156 N HA 0.016 4.756 4.740 0.000 0.000 0.274 156 N C 1.362 176.870 175.510 -0.003 0.000 1.351 156 N CA 1.590 54.631 53.050 -0.015 0.000 0.875 156 N CB 0.257 38.726 38.487 -0.030 0.000 1.140 156 N HN 0.734 nan 8.380 nan 0.000 0.489 157 G N 1.808 110.623 108.800 0.024 0.000 2.205 157 G HA2 -0.231 3.729 3.960 0.000 0.000 0.261 157 G HA3 -0.231 3.729 3.960 0.000 0.000 0.261 157 G C 0.591 175.512 174.900 0.036 0.000 0.980 157 G CA 0.487 45.599 45.100 0.020 0.000 0.632 157 G HN 0.897 nan 8.290 nan 0.000 0.533 158 G N -0.691 108.138 108.800 0.048 0.000 2.588 158 G HA2 0.591 4.551 3.960 0.000 0.000 0.281 158 G HA3 0.591 4.551 3.960 0.000 0.000 0.281 158 G C 0.134 175.080 174.900 0.077 0.000 1.236 158 G CA -0.552 44.584 45.100 0.061 0.000 0.969 158 G HN 0.598 nan 8.290 nan 0.000 0.504 159 I N 0.426 121.024 120.570 0.048 0.000 2.428 159 I HA 0.506 4.676 4.170 0.000 0.000 0.296 159 I C 0.481 176.516 176.117 -0.137 0.000 0.985 159 I CA -0.525 60.745 61.300 -0.049 0.000 1.260 159 I CB 1.820 39.789 38.000 -0.051 0.000 1.389 159 I HN 0.497 nan 8.210 nan 0.000 0.484 160 A N 5.728 128.252 122.820 -0.493 0.000 2.371 160 A HA 0.648 4.968 4.320 0.000 0.000 0.311 160 A C -1.006 176.110 177.584 -0.779 0.000 1.068 160 A CA -0.774 50.718 52.037 -0.908 0.000 0.744 160 A CB 0.958 18.925 19.000 -1.721 0.000 1.239 160 A HN 0.682 nan 8.150 nan 0.000 0.435 161 N N 0.923 119.252 118.700 -0.618 0.000 2.408 161 N HA 0.541 5.281 4.740 0.000 0.000 0.280 161 N C -1.100 174.109 175.510 -0.502 0.000 1.002 161 N CA -0.209 52.573 53.050 -0.447 0.000 0.907 161 N CB 1.973 40.295 38.487 -0.275 0.000 1.161 161 N HN 0.319 nan 8.380 nan 0.000 0.488 162 V N 1.816 121.386 119.914 -0.575 0.000 2.604 162 V HA 0.498 4.618 4.120 0.000 0.000 0.305 162 V C -0.168 175.661 176.094 -0.441 0.000 1.043 162 V CA -0.780 61.165 62.300 -0.591 0.000 0.888 162 V CB 2.258 33.454 31.823 -1.044 0.000 0.995 162 V HN 0.290 nan 8.190 nan 0.000 0.429 163 V N 5.943 125.711 119.914 -0.243 0.000 2.483 163 V HA 0.540 4.660 4.120 0.000 0.000 0.297 163 V C -0.472 175.562 176.094 -0.100 0.000 1.027 163 V CA -0.313 61.895 62.300 -0.153 0.000 0.855 163 V CB 1.750 33.501 31.823 -0.120 0.000 0.995 163 V HN 0.687 nan 8.190 nan 0.000 0.424 164 I N 4.777 125.309 120.570 -0.063 0.000 2.406 164 I HA 0.556 4.726 4.170 0.000 0.000 0.290 164 I C -0.303 175.753 176.117 -0.102 0.000 0.999 164 I CA -0.548 60.743 61.300 -0.014 0.000 1.124 164 I CB 1.910 39.978 38.000 0.112 0.000 1.289 164 I HN 0.493 nan 8.210 nan 0.000 0.441 165 K N 5.419 125.637 120.400 -0.303 0.000 2.427 165 K HA 0.456 4.776 4.320 0.000 0.000 0.252 165 K C -1.924 174.398 176.600 -0.463 0.000 0.931 165 K CA -0.703 55.287 56.287 -0.494 0.000 0.793 165 K CB 2.202 34.224 32.500 -0.795 0.000 1.211 165 K HN 0.453 nan 8.250 nan 0.000 0.426 166 Y N 2.597 122.470 120.300 -0.711 0.000 2.338 166 Y HA 0.300 4.850 4.550 0.000 0.000 0.333 166 Y C -1.393 174.315 175.900 -0.321 0.000 0.968 166 Y CA -1.090 56.654 58.100 -0.593 0.000 1.123 166 Y CB 1.456 39.218 38.460 -1.163 0.000 1.165 166 Y HN 0.589 nan 8.280 nan 0.000 0.452 167 D N 4.612 124.575 120.400 -0.729 0.000 2.427 167 D HA 0.420 5.060 4.640 0.000 0.000 0.226 167 D C 0.611 176.486 176.300 -0.708 0.000 1.076 167 D CA 0.190 53.891 54.000 -0.498 0.000 0.849 167 D CB 1.632 42.298 40.800 -0.224 0.000 1.052 167 D HN 0.721 nan 8.370 nan 0.000 0.515 168 A N 2.955 125.494 122.820 -0.468 0.000 1.940 168 A HA -0.166 4.154 4.320 0.000 0.000 0.219 168 A C 2.098 179.593 177.584 -0.148 0.000 1.176 168 A CA 1.961 53.858 52.037 -0.234 0.000 0.631 168 A CB -0.598 18.425 19.000 0.038 0.000 0.814 168 A HN 0.617 nan 8.150 nan 0.000 0.446 169 S N -0.532 115.089 115.700 -0.131 0.000 2.423 169 S HA -0.132 4.338 4.470 0.000 0.000 0.231 169 S C 1.670 176.213 174.600 -0.096 0.000 1.014 169 S CA 1.885 60.035 58.200 -0.084 0.000 0.965 169 S CB -0.900 62.260 63.200 -0.067 0.000 0.785 169 S HN 0.811 nan 8.310 nan 0.000 0.495 170 T N -2.204 112.262 114.554 -0.146 0.000 2.985 170 T HA 0.376 4.727 4.350 0.000 0.000 0.254 170 T C 0.483 175.107 174.700 -0.126 0.000 1.021 170 T CA -0.047 61.979 62.100 -0.124 0.000 0.957 170 T CB -0.427 68.361 68.868 -0.133 0.000 1.047 170 T HN 0.418 nan 8.240 nan 0.000 0.511 171 K N 0.623 120.900 120.400 -0.204 0.000 3.281 171 K HA -0.121 4.199 4.320 0.000 0.000 0.295 171 K C -0.543 176.021 176.600 -0.059 0.000 1.233 171 K CA 0.436 56.651 56.287 -0.120 0.000 0.866 171 K CB -2.070 30.453 32.500 0.038 0.000 1.265 171 K HN 0.551 nan 8.250 nan 0.000 0.482 172 I N 1.565 122.025 120.570 -0.184 0.000 2.342 172 I HA 0.162 4.333 4.170 0.000 0.000 0.291 172 I C 0.030 176.209 176.117 0.103 0.000 1.010 172 I CA -0.921 60.355 61.300 -0.041 0.000 1.308 172 I CB 0.861 38.781 38.000 -0.133 0.000 1.400 172 I HN -0.006 nan 8.210 nan 0.000 0.488 173 L N 8.567 129.947 121.223 0.262 0.000 2.276 173 L HA 0.410 4.750 4.340 0.000 0.000 0.286 173 L C -0.636 176.419 176.870 0.309 0.000 1.024 173 L CA 0.008 55.056 54.840 0.347 0.000 0.826 173 L CB 0.336 42.599 42.059 0.340 0.000 1.211 173 L HN 0.574 nan 8.230 nan 0.000 0.422 174 H N 3.263 122.364 119.070 0.052 0.000 2.495 174 H HA 0.759 5.315 4.556 0.000 0.000 0.348 174 H C -0.768 174.596 175.328 0.060 0.000 1.113 174 H CA -1.339 54.736 56.048 0.044 0.000 1.195 174 H CB 1.824 31.590 29.762 0.006 0.000 1.521 174 H HN 0.451 nan 8.280 nan 0.000 0.509 175 V N 2.377 122.384 119.914 0.156 0.000 2.656 175 V HA 0.675 4.795 4.120 0.000 0.000 0.307 175 V C -1.229 174.925 176.094 0.100 0.000 1.051 175 V CA -0.657 61.706 62.300 0.104 0.000 0.893 175 V CB 1.668 33.579 31.823 0.146 0.000 0.999 175 V HN 0.676 nan 8.190 nan 0.000 0.426 176 V N 6.431 126.375 119.914 0.050 0.000 2.540 176 V HA 0.621 4.741 4.120 0.000 0.000 0.302 176 V C -0.622 175.465 176.094 -0.012 0.000 1.035 176 V CA -0.553 61.767 62.300 0.032 0.000 0.873 176 V CB 1.503 33.321 31.823 -0.008 0.000 0.992 176 V HN 0.976 nan 8.190 nan 0.000 0.428 177 L N 6.116 127.345 121.223 0.011 0.000 2.349 177 L HA 0.842 5.182 4.340 0.000 0.000 0.278 177 L C -0.876 175.903 176.870 -0.152 0.000 0.996 177 L CA -0.050 54.717 54.840 -0.121 0.000 0.825 177 L CB 1.786 43.804 42.059 -0.069 0.000 1.243 177 L HN 0.454 nan 8.230 nan 0.000 0.412 178 V N 5.401 125.109 119.914 -0.343 0.000 2.656 178 V HA 0.482 4.602 4.120 0.000 0.000 0.307 178 V C -0.933 174.905 176.094 -0.427 0.000 1.051 178 V CA -0.323 61.826 62.300 -0.252 0.000 0.893 178 V CB 1.856 33.585 31.823 -0.157 0.000 0.999 178 V HN 0.537 nan 8.190 nan 0.000 0.426 179 F N 6.115 126.052 119.950 -0.022 0.000 2.307 179 F HA 0.404 4.932 4.527 0.000 0.000 0.369 179 F C -1.110 174.671 175.800 -0.032 0.000 1.076 179 F CA -2.203 55.775 58.000 -0.037 0.000 1.149 179 F CB 1.464 40.489 39.000 0.043 0.000 1.410 179 F HN 0.374 nan 8.300 nan 0.000 0.481 180 P HA -0.220 nan 4.420 nan 0.000 0.217 180 P C 1.414 178.746 177.300 0.054 0.000 1.151 180 P CA 1.506 64.626 63.100 0.033 0.000 0.849 180 P CB 0.323 32.017 31.700 -0.009 0.000 0.787 181 S N -0.371 115.374 115.700 0.074 0.000 2.423 181 S HA -0.015 4.455 4.470 0.000 0.000 0.231 181 S C 1.921 176.553 174.600 0.054 0.000 1.014 181 S CA 0.940 59.173 58.200 0.054 0.000 0.965 181 S CB -0.606 62.622 63.200 0.047 0.000 0.785 181 S HN 0.195 nan 8.310 nan 0.000 0.495 182 L N -0.253 121.023 121.223 0.088 0.000 2.556 182 L HA 0.308 4.648 4.340 0.000 0.000 0.226 182 L C 1.752 178.664 176.870 0.070 0.000 1.089 182 L CA 0.399 55.282 54.840 0.071 0.000 0.864 182 L CB -0.454 41.651 42.059 0.076 0.000 1.067 182 L HN 0.434 nan 8.230 nan 0.000 0.477 183 G N 1.328 110.175 108.800 0.078 0.000 2.155 183 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 183 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 183 G C 0.441 175.361 174.900 0.032 0.000 0.983 183 G CA 0.564 45.689 45.100 0.042 0.000 0.676 183 G HN 0.423 nan 8.290 nan 0.000 0.528 184 T N -1.000 113.605 114.554 0.086 0.000 2.910 184 T HA 0.700 5.050 4.350 0.000 0.000 0.293 184 T C 0.172 174.831 174.700 -0.069 0.000 1.015 184 T CA -0.471 61.634 62.100 0.008 0.000 1.094 184 T CB 2.220 71.171 68.868 0.138 0.000 0.968 184 T HN 0.571 nan 8.240 nan 0.000 0.521 185 I N 2.179 122.561 120.570 -0.313 0.000 2.499 185 I HA 0.395 4.565 4.170 0.000 0.000 0.288 185 I C -1.307 174.527 176.117 -0.472 0.000 1.048 185 I CA -1.123 60.023 61.300 -0.257 0.000 1.062 185 I CB 1.717 39.637 38.000 -0.134 0.000 1.238 185 I HN 0.654 nan 8.210 nan 0.000 0.426 186 Y N 3.184 123.525 120.300 0.068 0.000 2.409 186 Y HA 0.614 5.165 4.550 0.000 0.000 0.343 186 Y C 0.279 176.220 175.900 0.069 0.000 0.973 186 Y CA -0.772 57.388 58.100 0.100 0.000 1.064 186 Y CB 2.363 40.913 38.460 0.151 0.000 1.207 186 Y HN 0.391 nan 8.280 nan 0.000 0.452 187 T N 4.643 119.324 114.554 0.212 0.000 2.893 187 T HA 0.770 5.120 4.350 0.000 0.000 0.293 187 T C -1.604 173.187 174.700 0.152 0.000 1.027 187 T CA -0.533 61.656 62.100 0.149 0.000 0.988 187 T CB 0.871 69.796 68.868 0.094 0.000 1.043 187 T HN 0.676 nan 8.240 nan 0.000 0.461 188 I N 2.774 123.428 120.570 0.139 0.000 2.841 188 I HA 0.781 4.951 4.170 0.000 0.000 0.298 188 I C -1.632 174.560 176.117 0.126 0.000 1.304 188 I CA -0.617 60.758 61.300 0.125 0.000 1.019 188 I CB 1.837 39.913 38.000 0.128 0.000 1.282 188 I HN 0.901 nan 8.210 nan 0.000 0.432 189 A N 4.420 127.303 122.820 0.105 0.000 2.587 189 A HA 0.834 5.154 4.320 0.000 0.000 0.293 189 A C -1.904 175.731 177.584 0.086 0.000 1.087 189 A CA -0.367 51.735 52.037 0.108 0.000 0.692 189 A CB 2.005 21.047 19.000 0.071 0.000 1.291 189 A HN 0.679 nan 8.150 nan 0.000 0.407 190 D N -0.480 119.978 120.400 0.097 0.000 2.671 190 D HA 0.465 5.105 4.640 0.000 0.000 0.273 190 D C -1.440 174.916 176.300 0.093 0.000 1.264 190 D CA -0.289 53.759 54.000 0.081 0.000 0.788 190 D CB 1.298 42.149 40.800 0.084 0.000 1.324 190 D HN 0.458 nan 8.370 nan 0.000 0.424 191 I N 1.322 121.936 120.570 0.073 0.000 2.331 191 I HA 0.444 4.614 4.170 0.000 0.000 0.292 191 I C -0.447 175.733 176.117 0.105 0.000 0.998 191 I CA -0.648 60.700 61.300 0.081 0.000 1.267 191 I CB 1.408 39.433 38.000 0.041 0.000 1.386 191 I HN 0.040 nan 8.210 nan 0.000 0.476 192 V N 5.098 125.114 119.914 0.171 0.000 2.623 192 V HA 0.246 4.366 4.120 0.000 0.000 0.304 192 V C -0.659 175.543 176.094 0.180 0.000 1.054 192 V CA -0.681 61.708 62.300 0.148 0.000 0.882 192 V CB 2.208 34.118 31.823 0.144 0.000 1.002 192 V HN 0.608 nan 8.190 nan 0.000 0.424 193 D N 4.068 124.517 120.400 0.081 0.000 2.485 193 D HA 0.349 4.990 4.640 0.000 0.000 0.221 193 D C 1.121 177.408 176.300 -0.022 0.000 1.112 193 D CA -0.168 53.863 54.000 0.052 0.000 0.911 193 D CB 1.226 42.021 40.800 -0.008 0.000 1.019 193 D HN 0.467 nan 8.370 nan 0.000 0.516 194 L N 2.835 124.044 121.223 -0.024 0.000 2.043 194 L HA -0.195 4.145 4.340 0.000 0.000 0.212 194 L C 2.456 179.218 176.870 -0.180 0.000 1.075 194 L CA 1.091 55.884 54.840 -0.077 0.000 0.752 194 L CB -0.295 41.722 42.059 -0.070 0.000 0.891 194 L HN 0.349 nan 8.230 nan 0.000 0.432 195 K N -0.147 120.026 120.400 -0.378 0.000 2.211 195 K HA -0.263 4.057 4.320 0.000 0.000 0.204 195 K C 2.157 178.370 176.600 -0.645 0.000 1.047 195 K CA 1.470 57.181 56.287 -0.959 0.000 0.935 195 K CB 0.101 32.097 32.500 -0.840 0.000 0.728 195 K HN 0.137 nan 8.250 nan 0.000 0.452 196 Q N -0.375 119.242 119.800 -0.304 0.000 2.269 196 Q HA -0.034 4.306 4.340 0.000 0.000 0.201 196 Q C 1.692 177.644 176.000 -0.081 0.000 0.946 196 Q CA 0.970 56.671 55.803 -0.170 0.000 0.877 196 Q CB 0.680 29.352 28.738 -0.109 0.000 0.963 196 Q HN 0.345 nan 8.270 nan 0.000 0.472 197 V N -3.602 116.279 119.914 -0.055 0.000 3.570 197 V HA 0.387 4.507 4.120 0.000 0.000 0.257 197 V C 0.474 176.608 176.094 0.066 0.000 1.272 197 V CA 0.029 62.328 62.300 -0.002 0.000 1.079 197 V CB 0.208 32.018 31.823 -0.021 0.000 0.829 197 V HN 0.018 nan 8.190 nan 0.000 0.454 198 L N 1.884 123.175 121.223 0.113 0.000 2.319 198 L HA 0.636 4.976 4.340 0.000 0.000 0.267 198 L C -2.413 174.722 176.870 0.442 0.000 1.011 198 L CA -2.153 52.820 54.840 0.221 0.000 0.818 198 L CB 2.373 44.556 42.059 0.205 0.000 1.316 198 L HN -0.004 nan 8.230 nan 0.000 0.432 199 P HA 0.127 nan 4.420 nan 0.000 0.275 199 P C -0.211 177.171 177.300 0.136 0.000 1.266 199 P CA -0.334 62.931 63.100 0.275 0.000 0.793 199 P CB 0.915 32.676 31.700 0.102 0.000 1.074 200 E N -0.570 119.387 120.200 -0.405 0.000 2.110 200 E HA -0.053 4.297 4.350 0.000 0.000 0.193 200 E C 0.326 176.782 176.600 -0.241 0.000 0.988 200 E CA 1.139 57.089 56.400 -0.750 0.000 0.804 200 E CB -0.067 29.131 29.700 -0.837 0.000 0.745 200 E HN 0.327 nan 8.360 nan 0.000 0.458 201 S N 0.064 115.685 115.700 -0.132 0.000 2.472 201 S HA 0.460 4.930 4.470 0.000 0.000 0.303 201 S C -0.412 174.176 174.600 -0.020 0.000 1.099 201 S CA -0.813 57.353 58.200 -0.057 0.000 1.077 201 S CB 1.845 65.006 63.200 -0.065 0.000 1.031 201 S HN 0.152 nan 8.310 nan 0.000 0.487 202 V N 1.227 121.133 119.914 -0.013 0.000 3.165 202 V HA 0.681 4.801 4.120 0.000 0.000 0.309 202 V C -1.119 174.931 176.094 -0.073 0.000 1.267 202 V CA -1.171 61.110 62.300 -0.032 0.000 1.067 202 V CB 1.769 33.584 31.823 -0.014 0.000 1.082 202 V HN 0.798 nan 8.190 nan 0.000 0.451 203 N N -0.455 118.168 118.700 -0.128 0.000 2.319 203 N HA 0.792 5.532 4.740 0.000 0.000 0.305 203 N C -1.066 174.239 175.510 -0.342 0.000 1.103 203 N CA -0.702 52.241 53.050 -0.179 0.000 0.815 203 N CB 2.432 40.814 38.487 -0.175 0.000 1.288 203 N HN 0.926 nan 8.380 nan 0.000 0.493 204 V N -1.268 118.440 119.914 -0.344 0.000 2.769 204 V HA 1.052 5.172 4.120 0.000 0.000 0.312 204 V C 0.327 176.131 176.094 -0.484 0.000 1.061 204 V CA -0.384 61.599 62.300 -0.528 0.000 0.931 204 V CB 1.041 32.616 31.823 -0.415 0.000 1.010 204 V HN 0.841 nan 8.190 nan 0.000 0.433 205 G N 1.908 110.100 108.800 -1.013 0.000 2.325 205 G HA2 0.569 4.529 3.960 0.000 0.000 0.295 205 G HA3 0.569 4.529 3.960 0.000 0.000 0.295 205 G C -1.953 172.232 174.900 -1.192 0.000 1.274 205 G CA -0.697 43.842 45.100 -0.935 0.000 0.857 205 G HN 0.754 nan 8.290 nan 0.000 0.499 206 F N -0.083 119.694 119.950 -0.288 0.000 2.579 206 F HA 0.878 5.405 4.527 0.000 0.000 0.324 206 F C 0.556 176.405 175.800 0.082 0.000 1.058 206 F CA -0.805 57.124 58.000 -0.119 0.000 0.944 206 F CB 2.606 41.396 39.000 -0.350 0.000 1.245 206 F HN 0.565 nan 8.300 nan 0.000 0.477 207 S N 0.595 116.394 115.700 0.165 0.000 2.537 207 S HA 0.903 5.373 4.470 0.000 0.000 0.270 207 S C -1.525 173.033 174.600 -0.069 0.000 1.142 207 S CA -0.249 57.940 58.200 -0.018 0.000 0.870 207 S CB 1.411 64.455 63.200 -0.260 0.000 1.112 207 S HN 1.152 nan 8.310 nan 0.000 0.466 208 A N 1.822 124.588 122.820 -0.091 0.000 2.609 208 A HA 1.024 5.344 4.320 0.000 0.000 0.291 208 A C -1.024 176.476 177.584 -0.140 0.000 1.096 208 A CA -0.206 51.710 52.037 -0.202 0.000 0.684 208 A CB 1.188 19.949 19.000 -0.398 0.000 1.282 208 A HN 1.866 nan 8.150 nan 0.000 0.412 209 A N -0.098 122.612 122.820 -0.183 0.000 2.594 209 A HA 0.892 5.212 4.320 0.000 0.000 0.295 209 A C -0.188 177.425 177.584 0.049 0.000 1.071 209 A CA 0.188 52.200 52.037 -0.041 0.000 0.685 209 A CB 0.977 19.964 19.000 -0.021 0.000 1.285 209 A HN 2.090 nan 8.150 nan 0.000 0.405 210 T N -0.920 113.697 114.554 0.105 0.000 2.922 210 T HA 0.719 5.069 4.350 0.000 0.000 0.281 210 T C 0.826 175.561 174.700 0.057 0.000 1.005 210 T CA -0.100 62.103 62.100 0.171 0.000 0.982 210 T CB 0.926 69.925 68.868 0.218 0.000 1.158 210 T HN 1.913 nan 8.240 nan 0.000 0.566 211 G N 0.332 109.185 108.800 0.088 0.000 2.187 211 G HA2 0.210 4.170 3.960 0.000 0.000 0.239 211 G HA3 0.210 4.170 3.960 0.000 0.000 0.239 211 G C -0.305 174.545 174.900 -0.082 0.000 1.200 211 G CA -0.095 45.011 45.100 0.010 0.000 0.888 211 G HN 0.931 nan 8.290 nan 0.000 0.482 212 D N 2.242 122.535 120.400 -0.179 0.000 2.302 212 D HA 0.303 4.943 4.640 0.000 0.000 0.248 212 D C -1.027 175.093 176.300 -0.299 0.000 1.094 212 D CA -1.584 52.273 54.000 -0.239 0.000 0.897 212 D CB 1.438 42.128 40.800 -0.183 0.000 1.200 212 D HN 0.063 nan 8.370 nan 0.000 0.429 213 P HA -0.184 nan 4.420 nan 0.000 0.217 213 P C 1.123 178.320 177.300 -0.171 0.000 1.148 213 P CA 1.173 63.899 63.100 -0.624 0.000 0.828 213 P CB 0.007 31.348 31.700 -0.599 0.000 0.783 214 S N -1.266 114.361 115.700 -0.123 0.000 2.440 214 S HA -0.093 4.377 4.470 0.000 0.000 0.238 214 S C 2.145 176.751 174.600 0.010 0.000 1.010 214 S CA 1.318 59.495 58.200 -0.039 0.000 0.972 214 S CB -1.728 61.450 63.200 -0.038 0.000 0.774 214 S HN 0.236 nan 8.310 nan 0.000 0.501 215 G N 0.998 109.808 108.800 0.016 0.000 2.650 215 G HA2 0.091 4.051 3.960 0.000 0.000 0.214 215 G HA3 0.091 4.051 3.960 0.000 0.000 0.214 215 G C 0.518 175.518 174.900 0.166 0.000 1.136 215 G CA -0.005 45.138 45.100 0.072 0.000 0.789 215 G HN 0.561 nan 8.290 nan 0.000 0.536 216 K N -0.977 119.565 120.400 0.237 0.000 3.069 216 K HA -0.147 4.173 4.320 0.000 0.000 0.267 216 K C -0.566 176.166 176.600 0.219 0.000 1.082 216 K CA 0.762 57.215 56.287 0.278 0.000 0.782 216 K CB -0.859 31.727 32.500 0.145 0.000 1.230 216 K HN 0.326 nan 8.250 nan 0.000 0.488 217 Q N 0.125 120.101 119.800 0.294 0.000 2.337 217 Q HA 0.226 4.566 4.340 0.000 0.000 0.264 217 Q C 0.346 176.330 176.000 -0.027 0.000 1.007 217 Q CA -0.271 55.570 55.803 0.064 0.000 0.727 217 Q CB 1.475 30.261 28.738 0.080 0.000 1.256 217 Q HN 0.158 nan 8.270 nan 0.000 0.467 218 R N 0.776 120.950 120.500 -0.544 0.000 2.235 218 R HA 0.002 4.342 4.340 0.000 0.000 0.213 218 R C 0.764 176.848 176.300 -0.361 0.000 1.059 218 R CA 0.651 56.191 56.100 -0.933 0.000 0.997 218 R CB 0.394 29.977 30.300 -1.194 0.000 0.884 218 R HN 0.372 nan 8.270 nan 0.000 0.462 219 N N 0.720 119.281 118.700 -0.231 0.000 2.467 219 N HA 0.005 4.745 4.740 0.000 0.000 0.184 219 N C 0.016 175.611 175.510 0.142 0.000 1.106 219 N CA 0.352 53.354 53.050 -0.080 0.000 0.892 219 N CB 0.429 38.821 38.487 -0.157 0.000 0.969 219 N HN 0.085 nan 8.380 nan 0.000 0.454 220 A N 0.669 123.580 122.820 0.151 0.000 3.030 220 A HA 0.317 4.637 4.320 0.000 0.000 0.273 220 A C 0.503 178.238 177.584 0.252 0.000 1.841 220 A CA 0.204 52.388 52.037 0.245 0.000 1.479 220 A CB -0.516 18.638 19.000 0.257 0.000 1.048 220 A HN 0.074 nan 8.150 nan 0.000 0.612 221 T N 0.211 114.916 114.554 0.252 0.000 2.739 221 T HA 0.639 4.989 4.350 0.000 0.000 0.303 221 T C -1.468 173.310 174.700 0.130 0.000 1.389 221 T CA 0.012 62.248 62.100 0.226 0.000 1.001 221 T CB 1.306 70.333 68.868 0.265 0.000 1.436 221 T HN 0.871 nan 8.240 nan 0.000 0.500 222 E N -0.520 119.700 120.200 0.034 0.000 2.427 222 E HA 0.464 4.814 4.350 0.000 0.000 0.279 222 E C -1.298 175.138 176.600 -0.274 0.000 1.120 222 E CA -1.153 55.169 56.400 -0.129 0.000 0.869 222 E CB 0.409 30.026 29.700 -0.138 0.000 1.393 222 E HN 0.712 nan 8.360 nan 0.000 0.443 223 T N -1.539 112.836 114.554 -0.299 0.000 2.902 223 T HA 0.537 4.887 4.350 0.000 0.000 0.280 223 T C -0.472 173.918 174.700 -0.517 0.000 0.992 223 T CA -0.538 61.401 62.100 -0.267 0.000 1.015 223 T CB 0.646 69.448 68.868 -0.109 0.000 1.044 223 T HN 0.578 nan 8.240 nan 0.000 0.520 224 H N 0.043 119.126 119.070 0.022 0.000 2.538 224 H HA 0.363 4.919 4.556 0.000 0.000 0.239 224 H C -1.198 174.108 175.328 -0.038 0.000 1.401 224 H CA -0.816 55.227 56.048 -0.008 0.000 1.499 224 H CB 0.312 30.059 29.762 -0.024 0.000 1.624 224 H HN 0.548 nan 8.280 nan 0.000 0.524 225 D N 2.336 122.776 120.400 0.067 0.000 2.177 225 D HA 0.238 4.879 4.640 0.000 0.000 0.247 225 D C 0.196 176.513 176.300 0.028 0.000 1.063 225 D CA -0.446 53.571 54.000 0.028 0.000 0.867 225 D CB 2.001 42.828 40.800 0.044 0.000 1.168 225 D HN 0.303 nan 8.370 nan 0.000 0.445 226 I N 3.015 123.537 120.570 -0.079 0.000 2.339 226 I HA 0.077 4.247 4.170 0.000 0.000 0.290 226 I C 0.996 177.188 176.117 0.124 0.000 0.994 226 I CA -0.512 60.727 61.300 -0.101 0.000 1.191 226 I CB 1.621 39.304 38.000 -0.528 0.000 1.343 226 I HN 0.204 nan 8.210 nan 0.000 0.458 227 L N 3.989 125.319 121.223 0.177 0.000 2.253 227 L HA 0.144 4.484 4.340 0.000 0.000 0.205 227 L C 0.992 177.991 176.870 0.215 0.000 1.078 227 L CA 0.946 55.901 54.840 0.192 0.000 0.805 227 L CB -0.952 41.171 42.059 0.106 0.000 0.963 227 L HN 0.738 nan 8.230 nan 0.000 0.459 228 S N -2.917 112.937 115.700 0.257 0.000 2.596 228 S HA 0.582 5.052 4.470 0.000 0.000 0.270 228 S C -1.969 172.937 174.600 0.510 0.000 1.155 228 S CA -0.698 57.644 58.200 0.236 0.000 0.827 228 S CB 2.635 65.922 63.200 0.146 0.000 1.130 228 S HN 0.138 nan 8.310 nan 0.000 0.467 229 W N 1.916 123.403 121.300 0.312 0.000 3.827 229 W HA 0.630 5.290 4.660 0.000 0.000 0.307 229 W C -1.496 175.302 176.519 0.464 0.000 1.204 229 W CA -0.318 57.328 57.345 0.501 0.000 1.250 229 W CB 1.354 31.235 29.460 0.703 0.000 1.281 229 W HN 1.226 nan 8.180 nan 0.000 0.494 230 S N 4.824 120.737 115.700 0.356 0.000 2.542 230 S HA 0.889 5.359 4.470 0.000 0.000 0.293 230 S C -1.585 172.885 174.600 -0.216 0.000 1.089 230 S CA -0.605 57.560 58.200 -0.059 0.000 0.961 230 S CB 2.584 65.778 63.200 -0.011 0.000 1.062 230 S HN 0.638 nan 8.310 nan 0.000 0.483 231 F N 1.078 120.525 119.950 -0.838 0.000 2.591 231 F HA 0.745 5.272 4.527 0.000 0.000 0.309 231 F C -0.765 174.610 175.800 -0.710 0.000 1.098 231 F CA -0.095 57.397 58.000 -0.846 0.000 0.937 231 F CB 2.156 40.249 39.000 -1.512 0.000 1.250 231 F HN 0.824 nan 8.300 nan 0.000 0.447 232 S N 3.721 118.795 115.700 -1.042 0.000 2.546 232 S HA 0.915 5.385 4.470 0.000 0.000 0.272 232 S C -1.649 172.562 174.600 -0.648 0.000 1.140 232 S CA -0.089 57.740 58.200 -0.619 0.000 0.920 232 S CB 1.346 64.339 63.200 -0.344 0.000 1.083 232 S HN 1.271 nan 8.310 nan 0.000 0.476 233 A N 2.709 125.364 122.820 -0.274 0.000 2.486 233 A HA 0.835 5.155 4.320 0.000 0.000 0.300 233 A C -0.937 176.674 177.584 0.044 0.000 1.048 233 A CA -0.617 51.394 52.037 -0.043 0.000 0.696 233 A CB 1.946 21.028 19.000 0.137 0.000 1.278 233 A HN 0.692 nan 8.150 nan 0.000 0.405 234 S N 1.298 117.046 115.700 0.082 0.000 2.605 234 S HA 0.596 5.066 4.470 0.000 0.000 0.308 234 S C -1.072 173.592 174.600 0.107 0.000 1.113 234 S CA -0.350 57.893 58.200 0.072 0.000 1.049 234 S CB 1.070 64.292 63.200 0.037 0.000 1.001 234 S HN 0.650 nan 8.310 nan 0.000 0.480 235 L N 6.051 127.336 121.223 0.103 0.000 2.353 235 L HA 0.432 4.772 4.340 0.000 0.000 0.270 235 L C -1.688 175.232 176.870 0.084 0.000 1.003 235 L CA -2.324 52.585 54.840 0.115 0.000 0.862 235 L CB 2.095 44.230 42.059 0.127 0.000 1.221 235 L HN 0.448 nan 8.230 nan 0.000 0.430 236 P HA -0.031 nan 4.420 nan 0.000 0.236 236 P C 0.621 177.955 177.300 0.057 0.000 1.172 236 P CA 0.337 63.471 63.100 0.057 0.000 0.759 236 P CB 0.257 31.987 31.700 0.051 0.000 0.843 237 G N 0.000 108.842 108.800 0.070 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 45.137 45.100 0.062 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925