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 1ncq_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPTTTLPGS GQFLTTDDRQ SPSALPNYEP TPRIHIPGKV HNLLEIIQVD DATA SEQUENCE TLIPMNNTHT KDEVNSYLIP LNANRQNEQV FGTNLFIGDG VFKTTLLGEI DATA SEQUENCE VQYYTHWSGS LRFSLMYTGP ALSSAKLILA YTPPGARGPQ DRREAMLGTH DATA SEQUENCE VVWDIGLQST IVMTIPWTSG VQFRYTDPDT YTSAGFLSCW YQTSLILPPE DATA SEQUENCE TTGQVYLLSF ISACPDFKLR LMKDTQTISQ TVALTE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 L N 3.904 125.128 121.223 0.002 0.000 2.433 2 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 2 L C -1.786 175.085 176.870 0.002 0.000 1.128 2 L CA -1.404 53.438 54.840 0.002 0.000 0.875 2 L CB 0.158 42.219 42.059 0.002 0.000 1.171 2 L HN 0.281 nan 8.230 nan 0.000 0.463 3 P HA 0.310 nan 4.420 nan 0.000 0.267 3 P C -1.060 176.242 177.300 0.003 0.000 1.205 3 P CA -0.145 62.956 63.100 0.002 0.000 0.765 3 P CB 0.718 32.419 31.700 0.002 0.000 0.828 4 T N -1.071 113.485 114.554 0.003 0.000 2.883 4 T HA 0.687 5.037 4.350 -0.000 0.000 0.296 4 T C -0.798 173.904 174.700 0.004 0.000 1.117 4 T CA -0.719 61.383 62.100 0.003 0.000 1.006 4 T CB 1.540 70.410 68.868 0.004 0.000 1.191 4 T HN 0.132 nan 8.240 nan 0.000 0.508 5 T N 2.253 116.810 114.554 0.004 0.000 2.890 5 T HA 0.563 4.913 4.350 -0.000 0.000 0.295 5 T C 0.019 174.722 174.700 0.005 0.000 0.993 5 T CA -0.724 61.379 62.100 0.004 0.000 0.979 5 T CB 1.139 70.009 68.868 0.004 0.000 0.967 5 T HN 1.056 nan 8.240 nan 0.000 0.441 6 T N 2.719 117.277 114.554 0.005 0.000 2.884 6 T HA 0.630 4.980 4.350 -0.000 0.000 0.298 6 T C 0.251 174.955 174.700 0.007 0.000 0.998 6 T CA -0.720 61.384 62.100 0.007 0.000 1.124 6 T CB 0.242 69.114 68.868 0.007 0.000 0.931 6 T HN 0.366 nan 8.240 nan 0.000 0.531 7 L N 3.527 124.755 121.223 0.008 0.000 2.387 7 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 7 L C -1.716 175.160 176.870 0.009 0.000 1.059 7 L CA -2.805 52.040 54.840 0.008 0.000 0.801 7 L CB 0.789 42.852 42.059 0.008 0.000 1.223 7 L HN 0.520 nan 8.230 nan 0.000 0.456 8 P HA 0.054 nan 4.420 nan 0.000 0.266 8 P C 0.541 177.847 177.300 0.010 0.000 1.195 8 P CA 0.576 63.681 63.100 0.008 0.000 0.768 8 P CB 0.934 32.638 31.700 0.006 0.000 0.838 9 G N 1.383 110.190 108.800 0.013 0.000 2.232 9 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 9 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 9 G C 0.359 175.273 174.900 0.023 0.000 0.996 9 G CA -0.050 45.059 45.100 0.016 0.000 0.626 9 G HN 0.620 nan 8.290 nan 0.000 0.509 10 S N 0.552 116.264 115.700 0.019 0.000 2.552 10 S HA 0.415 4.885 4.470 -0.000 0.000 0.289 10 S C 1.681 176.297 174.600 0.026 0.000 1.304 10 S CA 1.562 59.775 58.200 0.021 0.000 1.063 10 S CB 0.922 64.131 63.200 0.016 0.000 0.848 10 S HN 2.143 nan 8.310 nan 0.000 0.499 11 G N 1.946 110.765 108.800 0.031 0.000 2.205 11 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 11 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 11 G C 0.071 175.007 174.900 0.060 0.000 0.980 11 G CA 0.516 45.638 45.100 0.036 0.000 0.632 11 G HN 0.890 nan 8.290 nan 0.000 0.533 12 Q N -0.681 119.159 119.800 0.067 0.000 2.368 12 Q HA 0.615 4.955 4.340 -0.000 0.000 0.237 12 Q C -0.428 175.677 176.000 0.175 0.000 0.987 12 Q CA -0.680 55.179 55.803 0.094 0.000 0.896 12 Q CB 0.970 29.741 28.738 0.055 0.000 1.241 12 Q HN 0.640 nan 8.270 nan 0.000 0.485 13 F N 3.481 123.430 119.950 -0.002 0.000 2.359 13 F HA 0.367 4.894 4.527 -0.000 0.000 0.369 13 F C -1.931 173.867 175.800 -0.002 0.000 1.084 13 F CA -1.965 56.034 58.000 -0.002 0.000 1.096 13 F CB 0.868 39.866 39.000 -0.003 0.000 1.335 13 F HN 0.571 nan 8.300 nan 0.000 0.457 14 L N 6.977 128.149 121.223 -0.085 0.000 2.255 14 L HA 0.308 4.648 4.340 -0.000 0.000 0.289 14 L C 1.363 178.039 176.870 -0.324 0.000 1.046 14 L CA 0.226 54.930 54.840 -0.227 0.000 0.816 14 L CB 0.753 42.769 42.059 -0.071 0.000 1.197 14 L HN 0.742 nan 8.230 nan 0.000 0.427 15 T N -0.674 113.533 114.554 -0.579 0.000 2.946 15 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 15 T C 1.308 175.938 174.700 -0.116 0.000 1.104 15 T CA 1.729 63.585 62.100 -0.406 0.000 1.114 15 T CB -0.356 68.296 68.868 -0.360 0.000 0.867 15 T HN 0.623 nan 8.240 nan 0.000 0.513 16 T N 0.788 115.281 114.554 -0.102 0.000 3.060 16 T HA 0.152 4.502 4.350 -0.000 0.000 0.249 16 T C 0.336 175.031 174.700 -0.008 0.000 1.079 16 T CA -0.366 61.709 62.100 -0.043 0.000 1.013 16 T CB -0.242 68.595 68.868 -0.052 0.000 0.975 16 T HN 0.413 nan 8.240 nan 0.000 0.518 17 D N 2.005 122.410 120.400 0.008 0.000 2.362 17 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 17 D C -0.437 175.891 176.300 0.045 0.000 1.132 17 D CA -0.039 53.980 54.000 0.031 0.000 0.907 17 D CB 0.948 41.779 40.800 0.052 0.000 1.195 17 D HN 0.045 nan 8.370 nan 0.000 0.429 18 D N 1.976 122.397 120.400 0.036 0.000 2.412 18 D HA 0.190 4.830 4.640 -0.000 0.000 0.276 18 D C -0.668 175.651 176.300 0.032 0.000 1.196 18 D CA -0.628 53.392 54.000 0.035 0.000 0.905 18 D CB 0.089 40.905 40.800 0.026 0.000 1.081 18 D HN 0.098 nan 8.370 nan 0.000 0.502 19 R N 1.228 121.750 120.500 0.037 0.000 2.943 19 R HA 0.530 4.870 4.340 -0.000 0.000 0.246 19 R C 0.189 176.503 176.300 0.023 0.000 1.201 19 R CA -0.754 55.363 56.100 0.029 0.000 1.056 19 R CB 0.134 30.453 30.300 0.031 0.000 1.243 19 R HN 0.349 nan 8.270 nan 0.000 0.498 20 Q N 0.443 120.253 119.800 0.017 0.000 2.260 20 Q HA 0.486 4.826 4.340 -0.000 0.000 0.238 20 Q C -0.541 175.464 176.000 0.008 0.000 0.948 20 Q CA -0.349 55.462 55.803 0.012 0.000 0.895 20 Q CB 1.640 30.385 28.738 0.011 0.000 1.218 20 Q HN 0.728 nan 8.270 nan 0.000 0.470 21 S N 0.137 115.838 115.700 0.003 0.000 2.537 21 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 21 S C -2.638 171.959 174.600 -0.006 0.000 1.142 21 S CA -1.341 56.856 58.200 -0.005 0.000 0.870 21 S CB 0.888 64.081 63.200 -0.012 0.000 1.112 21 S HN 0.538 nan 8.310 nan 0.000 0.466 22 P HA 0.271 nan 4.420 nan 0.000 0.269 22 P C -0.423 176.870 177.300 -0.010 0.000 1.209 22 P CA -0.140 62.955 63.100 -0.007 0.000 0.776 22 P CB 0.774 32.468 31.700 -0.010 0.000 0.876 23 S N 0.747 116.445 115.700 -0.004 0.000 2.513 23 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 23 S C 1.259 175.851 174.600 -0.012 0.000 1.254 23 S CA -0.125 58.071 58.200 -0.007 0.000 1.053 23 S CB 0.384 63.589 63.200 0.008 0.000 0.958 23 S HN 0.540 nan 8.310 nan 0.000 0.491 24 A N 5.000 127.804 122.820 -0.027 0.000 2.167 24 A HA 0.302 4.622 4.320 -0.000 0.000 0.214 24 A C 0.707 178.273 177.584 -0.030 0.000 1.151 24 A CA 0.571 52.589 52.037 -0.031 0.000 0.735 24 A CB -0.259 18.714 19.000 -0.045 0.000 0.802 24 A HN 0.785 nan 8.150 nan 0.000 0.467 25 L N 1.786 122.991 121.223 -0.029 0.000 2.581 25 L HA 0.274 4.614 4.340 -0.000 0.000 0.241 25 L C -2.549 174.352 176.870 0.053 0.000 1.265 25 L CA -1.743 53.090 54.840 -0.012 0.000 0.954 25 L CB 1.002 42.999 42.059 -0.103 0.000 1.269 25 L HN 0.083 nan 8.230 nan 0.000 0.475 26 P HA 0.064 nan 4.420 nan 0.000 0.268 26 P C -0.151 177.195 177.300 0.076 0.000 1.204 26 P CA 0.352 63.483 63.100 0.052 0.000 0.768 26 P CB 0.720 32.438 31.700 0.030 0.000 0.842 27 N N -1.873 116.869 118.700 0.071 0.000 2.863 27 N HA -0.276 4.464 4.740 -0.000 0.000 0.245 27 N C -0.237 175.317 175.510 0.074 0.000 1.001 27 N CA 0.588 53.672 53.050 0.057 0.000 0.901 27 N CB -2.222 36.286 38.487 0.035 0.000 1.124 27 N HN 0.555 nan 8.380 nan 0.000 0.582 28 Y N 2.390 122.689 120.300 -0.002 0.000 2.526 28 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 28 Y C 0.222 176.122 175.900 -0.001 0.000 1.156 28 Y CA 0.059 58.158 58.100 -0.002 0.000 1.419 28 Y CB 0.542 39.001 38.460 -0.002 0.000 1.250 28 Y HN 0.023 nan 8.280 nan 0.000 0.540 29 E N 8.789 128.601 120.200 -0.648 0.000 2.063 29 E HA 0.238 4.588 4.350 -0.000 0.000 0.265 29 E C -2.298 173.936 176.600 -0.610 0.000 0.919 29 E CA -2.143 53.995 56.400 -0.437 0.000 0.756 29 E CB 0.525 30.064 29.700 -0.269 0.000 1.120 29 E HN 0.539 nan 8.360 nan 0.000 0.414 30 P HA -0.020 nan 4.420 nan 0.000 0.270 30 P C -0.153 177.107 177.300 -0.066 0.000 1.223 30 P CA -0.285 62.788 63.100 -0.045 0.000 0.785 30 P CB 0.565 32.348 31.700 0.138 0.000 0.923 31 T N 3.212 117.762 114.554 -0.006 0.000 2.946 31 T HA 0.155 4.505 4.350 -0.000 0.000 0.311 31 T C -1.819 172.879 174.700 -0.004 0.000 1.063 31 T CA -0.255 61.839 62.100 -0.011 0.000 1.139 31 T CB -0.946 67.932 68.868 0.017 0.000 0.994 31 T HN 0.398 nan 8.240 nan 0.000 0.547 32 P HA 0.163 nan 4.420 nan 0.000 0.268 32 P C 0.077 177.382 177.300 0.007 0.000 1.208 32 P CA -0.212 62.886 63.100 -0.003 0.000 0.777 32 P CB 0.505 32.202 31.700 -0.005 0.000 0.875 33 R N 1.742 122.250 120.500 0.013 0.000 2.490 33 R HA 0.547 4.887 4.340 -0.000 0.000 0.278 33 R C 0.399 176.714 176.300 0.024 0.000 1.069 33 R CA -0.549 55.561 56.100 0.018 0.000 1.080 33 R CB 0.404 30.718 30.300 0.024 0.000 1.030 33 R HN 0.538 nan 8.270 nan 0.000 0.491 34 I N -2.181 118.404 120.570 0.024 0.000 3.002 34 I HA 0.390 4.560 4.170 -0.000 0.000 0.310 34 I C -0.438 175.714 176.117 0.058 0.000 1.087 34 I CA -1.281 60.044 61.300 0.041 0.000 1.017 34 I CB 1.840 39.855 38.000 0.025 0.000 1.226 34 I HN 0.500 nan 8.210 nan 0.000 0.443 35 H N 3.663 122.733 119.070 -0.000 0.000 2.803 35 H HA 0.570 5.126 4.556 -0.000 0.000 0.330 35 H C -1.192 174.134 175.328 -0.003 0.000 1.057 35 H CA 0.250 56.298 56.048 -0.000 0.000 1.458 35 H CB 0.562 30.325 29.762 0.001 0.000 1.470 35 H HN 0.536 nan 8.280 nan 0.000 0.560 36 I N 8.324 128.488 120.570 -0.675 0.000 2.478 36 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 36 I C -2.069 173.690 176.117 -0.596 0.000 1.042 36 I CA -2.088 58.923 61.300 -0.481 0.000 1.067 36 I CB 2.069 39.935 38.000 -0.223 0.000 1.233 36 I HN 0.603 nan 8.210 nan 0.000 0.431 37 P HA 0.167 nan 4.420 nan 0.000 0.272 37 P C 0.585 177.812 177.300 -0.122 0.000 1.240 37 P CA 0.187 63.166 63.100 -0.203 0.000 0.791 37 P CB 0.771 32.437 31.700 -0.056 0.000 0.978 38 G N -0.279 108.487 108.800 -0.057 0.000 2.182 38 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 38 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 38 G C 0.126 174.981 174.900 -0.075 0.000 1.042 38 G CA 0.292 45.362 45.100 -0.050 0.000 0.775 38 G HN 0.804 nan 8.290 nan 0.000 0.501 39 K N 0.062 120.407 120.400 -0.091 0.000 2.401 39 K HA 0.464 4.784 4.320 -0.000 0.000 0.278 39 K C 0.316 176.782 176.600 -0.223 0.000 1.018 39 K CA -0.338 55.846 56.287 -0.171 0.000 0.981 39 K CB 0.617 33.001 32.500 -0.194 0.000 0.933 39 K HN 0.073 nan 8.250 nan 0.000 0.477 40 V N 5.272 125.035 119.914 -0.252 0.000 2.417 40 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 40 V C -0.128 175.800 176.094 -0.278 0.000 1.024 40 V CA -0.571 61.617 62.300 -0.186 0.000 0.861 40 V CB 1.318 33.090 31.823 -0.086 0.000 0.985 40 V HN 0.910 nan 8.190 nan 0.000 0.436 41 H N 2.240 121.311 119.070 0.002 0.000 2.545 41 H HA 0.275 4.831 4.556 -0.000 0.000 0.283 41 H C 0.711 176.042 175.328 0.005 0.000 0.997 41 H CA 0.335 56.386 56.048 0.004 0.000 1.269 41 H CB 0.525 30.291 29.762 0.006 0.000 1.451 41 H HN 0.612 nan 8.280 nan 0.000 0.508 42 N N -0.424 118.353 118.700 0.128 0.000 2.235 42 N HA 0.208 4.948 4.740 -0.000 0.000 0.293 42 N C 0.041 175.579 175.510 0.046 0.000 1.083 42 N CA -0.338 52.756 53.050 0.074 0.000 0.801 42 N CB 1.624 40.150 38.487 0.065 0.000 1.559 42 N HN -0.047 nan 8.380 nan 0.000 0.472 43 L N 2.092 123.336 121.223 0.036 0.000 2.275 43 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 43 L C 1.612 178.497 176.870 0.025 0.000 1.119 43 L CA 0.825 55.686 54.840 0.034 0.000 0.790 43 L CB -0.239 41.858 42.059 0.063 0.000 0.919 43 L HN 0.648 nan 8.230 nan 0.000 0.443 44 L N -0.557 120.680 121.223 0.023 0.000 2.362 44 L HA -0.171 4.169 4.340 -0.000 0.000 0.219 44 L C 2.335 179.217 176.870 0.020 0.000 1.134 44 L CA 0.833 55.693 54.840 0.033 0.000 0.807 44 L CB -0.306 41.781 42.059 0.046 0.000 0.927 44 L HN 0.322 nan 8.230 nan 0.000 0.447 45 E N 0.622 120.837 120.200 0.024 0.000 2.028 45 E HA -0.197 4.152 4.350 -0.000 0.000 0.190 45 E C 2.214 178.815 176.600 0.003 0.000 0.984 45 E CA 1.458 57.871 56.400 0.022 0.000 0.800 45 E CB -0.039 29.688 29.700 0.046 0.000 0.758 45 E HN 0.604 nan 8.360 nan 0.000 0.448 46 I N -0.222 120.349 120.570 0.002 0.000 2.676 46 I HA -0.064 4.106 4.170 -0.000 0.000 0.259 46 I C 2.224 178.324 176.117 -0.028 0.000 1.194 46 I CA 0.759 62.053 61.300 -0.010 0.000 1.473 46 I CB -0.575 37.423 38.000 -0.003 0.000 1.096 46 I HN 0.048 nan 8.210 nan 0.000 0.443 47 I N -0.884 119.659 120.570 -0.045 0.000 3.334 47 I HA -0.058 4.112 4.170 -0.000 0.000 0.282 47 I C 1.854 177.888 176.117 -0.139 0.000 1.313 47 I CA 0.778 62.016 61.300 -0.102 0.000 1.396 47 I CB -0.632 37.267 38.000 -0.170 0.000 1.054 47 I HN 0.285 nan 8.210 nan 0.000 0.495 48 Q N 1.107 120.852 119.800 -0.091 0.000 2.425 48 Q HA 0.205 4.545 4.340 -0.000 0.000 0.204 48 Q C 0.236 176.195 176.000 -0.068 0.000 0.933 48 Q CA 0.071 55.822 55.803 -0.086 0.000 0.939 48 Q CB 0.757 29.463 28.738 -0.053 0.000 1.044 48 Q HN 0.423 nan 8.270 nan 0.000 0.513 49 V N 3.252 123.134 119.914 -0.054 0.000 2.432 49 V HA 0.043 4.163 4.120 -0.000 0.000 0.275 49 V C -0.176 175.899 176.094 -0.031 0.000 1.043 49 V CA -0.734 61.542 62.300 -0.040 0.000 0.925 49 V CB 0.935 32.742 31.823 -0.026 0.000 0.985 49 V HN 0.251 nan 8.190 nan 0.000 0.466 50 D N 3.126 123.513 120.400 -0.023 0.000 2.283 50 D HA 0.548 5.188 4.640 -0.000 0.000 0.248 50 D C 0.127 176.484 176.300 0.095 0.000 1.072 50 D CA -0.405 53.613 54.000 0.030 0.000 0.929 50 D CB 1.410 42.232 40.800 0.038 0.000 1.182 50 D HN 0.599 nan 8.370 nan 0.000 0.433 51 T N -1.875 112.737 114.554 0.097 0.000 2.907 51 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 51 T C 0.249 174.933 174.700 -0.027 0.000 1.066 51 T CA -1.173 60.953 62.100 0.044 0.000 1.012 51 T CB 0.623 69.492 68.868 0.001 0.000 1.184 51 T HN 0.355 nan 8.240 nan 0.000 0.522 52 L N 1.213 122.305 121.223 -0.219 0.000 2.416 52 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 52 L C -0.012 176.789 176.870 -0.115 0.000 1.161 52 L CA -0.636 53.960 54.840 -0.406 0.000 0.845 52 L CB 0.266 41.914 42.059 -0.685 0.000 1.119 52 L HN 0.527 nan 8.230 nan 0.000 0.464 53 I N 5.077 125.597 120.570 -0.084 0.000 2.331 53 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 53 I C -1.822 174.333 176.117 0.064 0.000 0.998 53 I CA -1.745 59.557 61.300 0.005 0.000 1.267 53 I CB 1.560 39.513 38.000 -0.077 0.000 1.386 53 I HN 0.391 nan 8.210 nan 0.000 0.476 54 P HA 0.085 nan 4.420 nan 0.000 0.225 54 P C 0.587 177.733 177.300 -0.257 0.000 1.813 54 P CA -0.214 62.676 63.100 -0.350 0.000 1.013 54 P CB 0.602 31.976 31.700 -0.544 0.000 1.961 55 M N 1.835 121.306 119.600 -0.216 0.000 2.202 55 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 55 M C 1.050 177.253 176.300 -0.162 0.000 1.063 55 M CA 1.547 56.705 55.300 -0.237 0.000 1.097 55 M CB -0.759 31.644 32.600 -0.330 0.000 1.382 55 M HN 0.029 nan 8.290 nan 0.000 0.413 56 N N 0.287 118.913 118.700 -0.124 0.000 3.250 56 N HA 0.014 4.754 4.740 -0.000 0.000 0.307 56 N C 0.131 175.623 175.510 -0.031 0.000 1.355 56 N CA -0.251 52.772 53.050 -0.045 0.000 1.192 56 N CB -0.120 38.396 38.487 0.048 0.000 1.478 56 N HN 0.417 nan 8.380 nan 0.000 0.543 57 N N 0.488 119.140 118.700 -0.080 0.000 2.096 57 N HA -0.245 4.495 4.740 -0.000 0.000 0.195 57 N C 1.750 177.222 175.510 -0.063 0.000 1.017 57 N CA 2.063 55.072 53.050 -0.069 0.000 0.870 57 N CB -0.698 37.746 38.487 -0.071 0.000 1.024 57 N HN 0.569 nan 8.380 nan 0.000 0.434 58 T N -0.944 113.524 114.554 -0.144 0.000 3.140 58 T HA -0.261 4.089 4.350 -0.000 0.000 0.250 58 T C 0.517 175.005 174.700 -0.353 0.000 1.066 58 T CA 1.355 63.300 62.100 -0.257 0.000 1.187 58 T CB -0.971 67.700 68.868 -0.330 0.000 0.759 58 T HN 0.403 nan 8.240 nan 0.000 0.558 59 H N -0.519 118.515 119.070 -0.060 0.000 2.547 59 H HA 0.486 5.042 4.556 -0.000 0.000 0.362 59 H C 1.666 176.965 175.328 -0.048 0.000 1.181 59 H CA 0.237 56.253 56.048 -0.053 0.000 1.376 59 H CB 0.797 30.518 29.762 -0.069 0.000 1.488 59 H HN 0.035 nan 8.280 nan 0.000 0.583 60 T N 0.013 114.618 114.554 0.085 0.000 3.035 60 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 60 T C 0.170 174.885 174.700 0.024 0.000 1.109 60 T CA 0.734 62.854 62.100 0.034 0.000 1.119 60 T CB -0.198 68.685 68.868 0.025 0.000 0.900 60 T HN 0.629 nan 8.240 nan 0.000 0.503 61 K N -0.340 120.080 120.400 0.033 0.000 2.533 61 K HA 0.366 4.686 4.320 -0.000 0.000 0.284 61 K C -1.924 174.660 176.600 -0.027 0.000 1.025 61 K CA -0.987 55.299 56.287 -0.002 0.000 0.900 61 K CB 0.790 33.284 32.500 -0.010 0.000 1.519 61 K HN -0.288 nan 8.250 nan 0.000 0.432 62 D N 1.737 122.108 120.400 -0.049 0.000 2.417 62 D HA 0.193 4.833 4.640 -0.000 0.000 0.250 62 D C -0.667 175.566 176.300 -0.112 0.000 1.166 62 D CA 0.606 54.554 54.000 -0.088 0.000 0.881 62 D CB 0.833 41.595 40.800 -0.064 0.000 1.164 62 D HN 0.385 nan 8.370 nan 0.000 0.467 63 E N 0.406 120.492 120.200 -0.189 0.000 2.413 63 E HA 0.193 4.543 4.350 -0.000 0.000 0.277 63 E C 0.703 177.179 176.600 -0.207 0.000 0.958 63 E CA -0.837 55.440 56.400 -0.205 0.000 0.779 63 E CB 1.800 31.314 29.700 -0.310 0.000 1.278 63 E HN -0.051 nan 8.360 nan 0.000 0.456 64 V N 1.329 121.173 119.914 -0.118 0.000 2.469 64 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 64 V C 1.667 177.686 176.094 -0.124 0.000 1.064 64 V CA 1.733 64.020 62.300 -0.020 0.000 1.066 64 V CB -0.509 31.278 31.823 -0.059 0.000 0.667 64 V HN 0.647 nan 8.190 nan 0.000 0.461 65 N N 0.577 119.094 118.700 -0.305 0.000 2.443 65 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 65 N C 1.815 177.105 175.510 -0.367 0.000 1.037 65 N CA 1.556 54.356 53.050 -0.417 0.000 0.896 65 N CB -0.023 38.109 38.487 -0.592 0.000 0.959 65 N HN 0.595 nan 8.380 nan 0.000 0.442 66 S N -0.511 114.940 115.700 -0.415 0.000 2.555 66 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 66 S C 1.008 175.387 174.600 -0.370 0.000 0.978 66 S CA 0.363 58.391 58.200 -0.286 0.000 0.934 66 S CB -0.222 62.757 63.200 -0.368 0.000 0.766 66 S HN 0.380 nan 8.310 nan 0.000 0.533 67 Y N 1.102 121.301 120.300 -0.169 0.000 2.462 67 Y HA 0.432 4.982 4.550 -0.000 0.000 0.261 67 Y C 0.537 176.314 175.900 -0.206 0.000 1.146 67 Y CA -0.606 57.375 58.100 -0.199 0.000 1.283 67 Y CB -0.009 38.319 38.460 -0.220 0.000 1.090 67 Y HN 0.155 nan 8.280 nan 0.000 0.526 68 L N 1.772 122.939 121.223 -0.092 0.000 2.257 68 L HA 0.333 4.673 4.340 -0.000 0.000 0.290 68 L C -0.520 176.394 176.870 0.072 0.000 1.044 68 L CA -0.258 54.494 54.840 -0.146 0.000 0.810 68 L CB 0.948 42.615 42.059 -0.652 0.000 1.193 68 L HN -0.010 nan 8.230 nan 0.000 0.425 69 I N 6.448 127.108 120.570 0.150 0.000 2.301 69 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 69 I C -1.817 174.487 176.117 0.312 0.000 1.046 69 I CA -1.815 59.590 61.300 0.175 0.000 1.282 69 I CB 1.048 39.096 38.000 0.080 0.000 1.409 69 I HN 0.333 nan 8.210 nan 0.000 0.484 70 P HA 0.123 nan 4.420 nan 0.000 0.271 70 P C -0.973 176.377 177.300 0.083 0.000 1.216 70 P CA -0.314 62.860 63.100 0.125 0.000 0.776 70 P CB 1.679 33.456 31.700 0.128 0.000 0.881 71 L N 4.155 125.381 121.223 0.004 0.000 2.385 71 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 71 L C -0.395 176.539 176.870 0.107 0.000 0.990 71 L CA -0.440 54.477 54.840 0.128 0.000 0.821 71 L CB 1.419 43.566 42.059 0.146 0.000 1.279 71 L HN 0.273 nan 8.230 nan 0.000 0.412 72 N N 3.292 122.124 118.700 0.219 0.000 2.372 72 N HA 0.613 5.353 4.740 -0.000 0.000 0.291 72 N C -0.471 175.042 175.510 0.006 0.000 1.024 72 N CA -0.495 52.598 53.050 0.072 0.000 0.873 72 N CB 2.106 40.616 38.487 0.038 0.000 1.206 72 N HN 0.726 nan 8.380 nan 0.000 0.486 73 A N 1.734 124.544 122.820 -0.017 0.000 2.425 73 A HA 0.159 4.479 4.320 -0.000 0.000 0.242 73 A C 0.448 177.972 177.584 -0.101 0.000 1.077 73 A CA -0.173 51.841 52.037 -0.039 0.000 0.781 73 A CB -0.485 18.503 19.000 -0.019 0.000 1.020 73 A HN 0.869 nan 8.150 nan 0.000 0.494 74 N N -0.206 118.429 118.700 -0.107 0.000 2.699 74 N HA -0.153 4.587 4.740 -0.000 0.000 0.256 74 N C -0.666 174.732 175.510 -0.187 0.000 0.993 74 N CA 0.938 53.914 53.050 -0.123 0.000 0.759 74 N CB -0.829 37.614 38.487 -0.074 0.000 0.906 74 N HN 0.573 nan 8.380 nan 0.000 0.541 75 R N 0.968 121.258 120.500 -0.350 0.000 2.599 75 R HA 0.453 4.793 4.340 -0.000 0.000 0.295 75 R C -0.151 175.872 176.300 -0.461 0.000 0.963 75 R CA -0.527 55.308 56.100 -0.441 0.000 0.883 75 R CB 1.814 31.698 30.300 -0.693 0.000 1.171 75 R HN 0.364 nan 8.270 nan 0.000 0.450 76 Q N 0.856 120.526 119.800 -0.216 0.000 2.297 76 Q HA 0.249 4.589 4.340 -0.000 0.000 0.268 76 Q C -0.008 176.015 176.000 0.039 0.000 1.045 76 Q CA -0.358 55.401 55.803 -0.074 0.000 0.861 76 Q CB 1.470 30.184 28.738 -0.039 0.000 1.344 76 Q HN 0.626 nan 8.270 nan 0.000 0.452 77 N N -0.248 118.529 118.700 0.129 0.000 2.640 77 N HA -0.325 4.414 4.740 -0.000 0.000 0.230 77 N C -0.677 175.043 175.510 0.351 0.000 0.779 77 N CA 1.935 55.093 53.050 0.179 0.000 1.874 77 N CB -0.820 37.720 38.487 0.088 0.000 0.895 77 N HN 0.624 nan 8.380 nan 0.000 0.574 78 E N 1.216 121.625 120.200 0.348 0.000 2.570 78 E HA -0.156 4.194 4.350 -0.000 0.000 0.274 78 E C 0.274 177.172 176.600 0.497 0.000 1.073 78 E CA 0.561 57.214 56.400 0.421 0.000 1.005 78 E CB 0.291 30.170 29.700 0.298 0.000 1.008 78 E HN 0.262 nan 8.360 nan 0.000 0.460 79 Q N 1.522 121.415 119.800 0.155 0.000 2.243 79 Q HA 0.164 4.504 4.340 -0.000 0.000 0.252 79 Q C 0.111 175.916 176.000 -0.326 0.000 0.909 79 Q CA -0.549 54.947 55.803 -0.512 0.000 0.922 79 Q CB 1.410 29.531 28.738 -1.027 0.000 1.215 79 Q HN 0.427 nan 8.270 nan 0.000 0.427 80 V N 4.813 124.428 119.914 -0.498 0.000 2.575 80 V HA 0.159 4.279 4.120 -0.000 0.000 0.242 80 V C 0.191 176.253 176.094 -0.053 0.000 1.045 80 V CA 1.186 63.336 62.300 -0.250 0.000 1.065 80 V CB -0.418 31.240 31.823 -0.275 0.000 0.717 80 V HN 0.773 nan 8.190 nan 0.000 0.467 81 F N -2.221 117.562 119.950 -0.279 0.000 2.858 81 F HA 0.790 5.317 4.527 -0.000 0.000 0.319 81 F C -0.549 175.120 175.800 -0.218 0.000 1.166 81 F CA -0.369 57.524 58.000 -0.179 0.000 0.899 81 F CB 1.100 40.063 39.000 -0.061 0.000 1.332 81 F HN 0.005 nan 8.300 nan 0.000 0.461 82 G N -0.374 108.540 108.800 0.190 0.000 2.677 82 G HA2 0.642 4.602 3.960 -0.000 0.000 0.291 82 G HA3 0.642 4.602 3.960 -0.000 0.000 0.291 82 G C -1.841 173.200 174.900 0.236 0.000 1.435 82 G CA -0.434 44.724 45.100 0.097 0.000 0.826 82 G HN 1.237 nan 8.290 nan 0.000 0.491 83 T N -0.613 114.090 114.554 0.250 0.000 3.033 83 T HA 0.364 4.714 4.350 -0.000 0.000 0.362 83 T C -0.890 174.027 174.700 0.362 0.000 1.723 83 T CA -0.553 61.705 62.100 0.265 0.000 1.110 83 T CB 0.893 69.879 68.868 0.197 0.000 1.515 83 T HN 1.013 nan 8.240 nan 0.000 0.484 84 N N 3.102 122.027 118.700 0.374 0.000 2.379 84 N HA 0.328 5.068 4.740 -0.000 0.000 0.260 84 N C 0.094 175.704 175.510 0.168 0.000 1.254 84 N CA -0.689 52.512 53.050 0.252 0.000 0.958 84 N CB 0.931 39.553 38.487 0.226 0.000 1.208 84 N HN 0.550 nan 8.380 nan 0.000 0.532 85 L N 0.463 121.597 121.223 -0.147 0.000 3.073 85 L HA 0.305 4.645 4.340 -0.000 0.000 0.242 85 L C -0.614 176.152 176.870 -0.173 0.000 1.317 85 L CA -0.446 54.331 54.840 -0.104 0.000 1.081 85 L CB -0.392 41.595 42.059 -0.120 0.000 1.456 85 L HN 0.387 nan 8.230 nan 0.000 0.525 86 F N 1.342 121.375 119.950 0.138 0.000 2.515 86 F HA 0.142 4.669 4.527 -0.000 0.000 0.353 86 F C 1.686 177.540 175.800 0.089 0.000 1.213 86 F CA -0.676 57.406 58.000 0.138 0.000 1.194 86 F CB 0.146 39.245 39.000 0.166 0.000 1.488 86 F HN 0.174 nan 8.300 nan 0.000 0.619 87 I N -0.596 119.947 120.570 -0.045 0.000 2.850 87 I HA -0.025 4.145 4.170 -0.000 0.000 0.266 87 I C 1.709 177.837 176.117 0.019 0.000 1.257 87 I CA 1.210 62.348 61.300 -0.270 0.000 1.465 87 I CB -0.466 37.137 38.000 -0.662 0.000 1.091 87 I HN 0.534 nan 8.210 nan 0.000 0.467 88 G N 0.434 109.308 108.800 0.123 0.000 3.371 88 G HA2 0.156 4.116 3.960 -0.000 0.000 0.248 88 G HA3 0.156 4.116 3.960 -0.000 0.000 0.248 88 G C -0.350 174.640 174.900 0.150 0.000 1.161 88 G CA 0.057 45.236 45.100 0.131 0.000 0.796 88 G HN 0.425 nan 8.290 nan 0.000 0.539 89 D N -2.394 118.137 120.400 0.217 0.000 2.838 89 D HA 0.482 5.122 4.640 -0.000 0.000 0.334 89 D C 1.012 177.446 176.300 0.224 0.000 1.315 89 D CA 0.793 54.898 54.000 0.175 0.000 0.917 89 D CB 0.669 41.545 40.800 0.126 0.000 1.435 89 D HN 0.497 nan 8.370 nan 0.000 0.517 90 G N -0.326 108.562 108.800 0.147 0.000 2.594 90 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.297 90 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.297 90 G C 1.474 176.381 174.900 0.010 0.000 1.273 90 G CA 2.124 47.286 45.100 0.103 0.000 0.974 90 G HN 1.292 nan 8.290 nan 0.000 0.552 91 V N -2.595 117.240 119.914 -0.133 0.000 2.469 91 V HA -0.050 4.070 4.120 -0.000 0.000 0.251 91 V C 2.536 178.452 176.094 -0.297 0.000 1.064 91 V CA 3.046 65.165 62.300 -0.302 0.000 1.066 91 V CB -1.037 30.473 31.823 -0.521 0.000 0.667 91 V HN 0.655 nan 8.190 nan 0.000 0.461 92 F N 0.527 120.507 119.950 0.051 0.000 2.456 92 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 92 F C 2.504 178.323 175.800 0.030 0.000 1.104 92 F CA 1.377 59.401 58.000 0.040 0.000 1.435 92 F CB -0.475 38.544 39.000 0.032 0.000 1.078 92 F HN 0.039 nan 8.300 nan 0.000 0.546 93 K N 0.552 121.062 120.400 0.184 0.000 2.144 93 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 93 K C 1.768 178.416 176.600 0.080 0.000 1.047 93 K CA 1.999 58.355 56.287 0.115 0.000 0.927 93 K CB -0.292 32.254 32.500 0.076 0.000 0.716 93 K HN 0.381 nan 8.250 nan 0.000 0.454 94 T N -2.157 112.437 114.554 0.067 0.000 3.060 94 T HA 0.022 4.372 4.350 -0.000 0.000 0.249 94 T C 0.852 175.600 174.700 0.081 0.000 1.079 94 T CA 0.137 62.274 62.100 0.060 0.000 1.013 94 T CB -0.238 68.654 68.868 0.042 0.000 0.975 94 T HN 0.237 nan 8.240 nan 0.000 0.518 95 T N 0.568 115.183 114.554 0.101 0.000 2.813 95 T HA 0.367 4.717 4.350 -0.000 0.000 0.297 95 T C 1.231 175.978 174.700 0.079 0.000 1.036 95 T CA -0.725 61.434 62.100 0.099 0.000 1.044 95 T CB 0.795 69.745 68.868 0.136 0.000 0.993 95 T HN -0.008 nan 8.240 nan 0.000 0.535 96 L N 1.102 122.359 121.223 0.056 0.000 2.042 96 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 96 L C 2.224 179.119 176.870 0.042 0.000 1.076 96 L CA 1.609 56.477 54.840 0.047 0.000 0.749 96 L CB -1.353 40.721 42.059 0.024 0.000 0.893 96 L HN 0.800 nan 8.230 nan 0.000 0.432 97 L N -0.288 120.944 121.223 0.015 0.000 1.994 97 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 97 L C 2.373 179.246 176.870 0.005 0.000 1.071 97 L CA 2.205 57.019 54.840 -0.042 0.000 0.745 97 L CB -1.446 40.543 42.059 -0.116 0.000 0.892 97 L HN 0.287 nan 8.230 nan 0.000 0.431 98 G N -1.458 107.372 108.800 0.051 0.000 2.442 98 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 98 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 98 G C 1.475 176.424 174.900 0.082 0.000 1.141 98 G CA 0.938 46.082 45.100 0.074 0.000 0.763 98 G HN 0.464 nan 8.290 nan 0.000 0.554 99 E N 0.420 120.675 120.200 0.090 0.000 2.031 99 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 99 E C 2.480 179.189 176.600 0.183 0.000 0.994 99 E CA 0.837 57.299 56.400 0.103 0.000 0.800 99 E CB -0.296 29.471 29.700 0.112 0.000 0.752 99 E HN 0.494 nan 8.360 nan 0.000 0.447 100 I N -0.505 120.196 120.570 0.217 0.000 2.252 100 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 100 I C 2.175 178.518 176.117 0.378 0.000 1.102 100 I CA 0.490 61.991 61.300 0.335 0.000 1.385 100 I CB -0.128 38.000 38.000 0.213 0.000 1.064 100 I HN 0.034 nan 8.210 nan 0.000 0.414 101 V N 0.655 120.717 119.914 0.247 0.000 2.469 101 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 101 V C 2.192 178.448 176.094 0.271 0.000 1.064 101 V CA 1.811 64.272 62.300 0.269 0.000 1.066 101 V CB -0.615 31.281 31.823 0.122 0.000 0.667 101 V HN 0.515 nan 8.190 nan 0.000 0.461 102 Q N -1.922 117.969 119.800 0.151 0.000 2.515 102 Q HA -0.090 4.250 4.340 -0.000 0.000 0.212 102 Q C 1.360 177.309 176.000 -0.085 0.000 0.970 102 Q CA 0.821 56.640 55.803 0.027 0.000 0.941 102 Q CB -0.044 28.651 28.738 -0.073 0.000 0.998 102 Q HN 0.740 nan 8.270 nan 0.000 0.518 103 Y N -1.278 119.074 120.300 0.086 0.000 2.466 103 Y HA 0.054 4.604 4.550 -0.000 0.000 0.272 103 Y C -0.256 175.349 175.900 -0.491 0.000 1.169 103 Y CA -0.037 57.978 58.100 -0.142 0.000 1.285 103 Y CB 0.615 39.001 38.460 -0.124 0.000 1.078 103 Y HN 0.003 nan 8.280 nan 0.000 0.523 104 Y N -2.140 118.265 120.300 0.174 0.000 2.576 104 Y HA 0.238 4.788 4.550 -0.000 0.000 0.346 104 Y C 1.139 177.108 175.900 0.115 0.000 1.018 104 Y CA -1.147 57.026 58.100 0.121 0.000 1.050 104 Y CB 1.562 40.105 38.460 0.139 0.000 1.280 104 Y HN -0.279 nan 8.280 nan 0.000 0.474 105 T N -1.377 113.276 114.554 0.165 0.000 3.009 105 T HA 0.072 4.422 4.350 -0.000 0.000 0.258 105 T C -0.086 174.851 174.700 0.396 0.000 1.063 105 T CA 0.778 62.988 62.100 0.183 0.000 1.139 105 T CB -0.190 68.668 68.868 -0.017 0.000 0.890 105 T HN 0.523 nan 8.240 nan 0.000 0.471 106 H N -0.006 119.204 119.070 0.233 0.000 2.569 106 H HA 0.530 5.086 4.556 -0.000 0.000 0.357 106 H C -0.840 174.671 175.328 0.305 0.000 1.153 106 H CA -1.485 54.659 56.048 0.161 0.000 1.193 106 H CB 1.711 31.407 29.762 -0.110 0.000 1.602 106 H HN 0.350 nan 8.280 nan 0.000 0.523 107 W N 1.315 122.763 121.300 0.246 0.000 3.083 107 W HA 0.678 5.338 4.660 -0.000 0.000 0.333 107 W C -1.729 174.661 176.519 -0.216 0.000 1.217 107 W CA -1.033 56.300 57.345 -0.021 0.000 1.170 107 W CB 1.799 31.240 29.460 -0.031 0.000 1.437 107 W HN 0.603 nan 8.180 nan 0.000 0.557 108 S N 0.668 115.943 115.700 -0.709 0.000 2.567 108 S HA 0.766 5.236 4.470 -0.000 0.000 0.270 108 S C -0.428 173.416 174.600 -1.260 0.000 1.152 108 S CA 0.580 57.809 58.200 -1.618 0.000 0.835 108 S CB 0.966 62.945 63.200 -2.036 0.000 1.115 108 S HN 2.153 nan 8.310 nan 0.000 0.459 109 G N 1.517 109.530 108.800 -1.312 0.000 2.384 109 G HA2 0.181 4.141 3.960 -0.000 0.000 0.668 109 G HA3 0.181 4.141 3.960 -0.000 0.000 0.668 109 G C -1.002 174.052 174.900 0.258 0.000 1.280 109 G CA -0.244 44.608 45.100 -0.413 0.000 0.992 109 G HN 1.233 nan 8.290 nan 0.000 0.512 110 S N -0.492 115.398 115.700 0.318 0.000 2.525 110 S HA 0.762 5.232 4.470 -0.000 0.000 0.290 110 S C 0.244 175.026 174.600 0.303 0.000 1.152 110 S CA -0.590 57.801 58.200 0.318 0.000 1.072 110 S CB 1.361 64.674 63.200 0.188 0.000 1.027 110 S HN 0.638 nan 8.310 nan 0.000 0.500 111 L N 2.254 123.594 121.223 0.195 0.000 2.334 111 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 111 L C 0.328 177.226 176.870 0.048 0.000 1.036 111 L CA -0.717 54.164 54.840 0.069 0.000 0.807 111 L CB 1.078 43.133 42.059 -0.006 0.000 1.231 111 L HN 0.538 nan 8.230 nan 0.000 0.438 112 R N 2.356 122.872 120.500 0.027 0.000 2.288 112 R HA 0.383 4.723 4.340 -0.000 0.000 0.326 112 R C -1.620 174.748 176.300 0.114 0.000 0.959 112 R CA -0.390 55.739 56.100 0.048 0.000 0.834 112 R CB 0.791 31.085 30.300 -0.010 0.000 1.157 112 R HN 0.480 nan 8.270 nan 0.000 0.470 113 F N 3.616 123.576 119.950 0.016 0.000 2.411 113 F HA 0.494 5.021 4.527 -0.000 0.000 0.352 113 F C -1.052 174.780 175.800 0.054 0.000 1.123 113 F CA -0.163 57.882 58.000 0.074 0.000 1.044 113 F CB 1.645 40.715 39.000 0.117 0.000 1.135 113 F HN 0.459 nan 8.300 nan 0.000 0.461 114 S N 5.734 121.113 115.700 -0.536 0.000 2.566 114 S HA 0.773 5.243 4.470 -0.000 0.000 0.298 114 S C -1.634 172.715 174.600 -0.418 0.000 1.083 114 S CA -0.661 57.297 58.200 -0.404 0.000 0.978 114 S CB 1.984 64.987 63.200 -0.329 0.000 1.073 114 S HN 0.523 nan 8.310 nan 0.000 0.491 115 L N 2.268 123.299 121.223 -0.319 0.000 2.406 115 L HA 0.551 4.891 4.340 -0.000 0.000 0.272 115 L C -0.791 176.032 176.870 -0.080 0.000 0.980 115 L CA -0.198 54.547 54.840 -0.159 0.000 0.831 115 L CB 1.653 43.606 42.059 -0.176 0.000 1.253 115 L HN 0.755 nan 8.230 nan 0.000 0.406 116 M N 3.981 123.750 119.600 0.282 0.000 2.167 116 M HA 0.357 4.837 4.480 -0.000 0.000 0.333 116 M C -1.581 175.011 176.300 0.486 0.000 1.030 116 M CA -0.722 54.794 55.300 0.360 0.000 0.963 116 M CB 1.270 34.094 32.600 0.373 0.000 1.589 116 M HN 0.626 nan 8.290 nan 0.000 0.431 117 Y N 3.644 124.237 120.300 0.490 0.000 2.359 117 Y HA 0.225 4.775 4.550 -0.000 0.000 0.330 117 Y C 0.926 176.954 175.900 0.213 0.000 1.143 117 Y CA 0.871 59.178 58.100 0.345 0.000 1.318 117 Y CB 1.078 39.685 38.460 0.244 0.000 1.234 117 Y HN 0.793 nan 8.280 nan 0.000 0.522 118 T N 1.302 115.638 114.554 -0.363 0.000 3.091 118 T HA 0.351 4.701 4.350 -0.000 0.000 0.277 118 T C 0.714 175.193 174.700 -0.369 0.000 0.996 118 T CA 0.060 62.030 62.100 -0.216 0.000 0.897 118 T CB -0.350 68.484 68.868 -0.056 0.000 1.109 118 T HN 0.771 nan 8.240 nan 0.000 0.534 119 G N 3.167 111.372 108.800 -0.991 0.000 2.667 119 G HA2 0.506 4.466 3.960 -0.000 0.000 0.250 119 G HA3 0.506 4.466 3.960 -0.000 0.000 0.250 119 G C -2.251 172.647 174.900 -0.003 0.000 1.212 119 G CA -1.231 43.578 45.100 -0.484 0.000 0.874 119 G HN 0.253 nan 8.290 nan 0.000 0.561 120 P HA 0.064 nan 4.420 nan 0.000 0.266 120 P C 0.808 178.203 177.300 0.159 0.000 1.193 120 P CA 0.510 63.669 63.100 0.099 0.000 0.770 120 P CB 0.925 32.666 31.700 0.067 0.000 0.836 121 A N 3.278 126.167 122.820 0.114 0.000 1.940 121 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 121 A C 2.109 179.739 177.584 0.076 0.000 1.176 121 A CA 1.437 53.535 52.037 0.103 0.000 0.631 121 A CB -1.254 17.790 19.000 0.072 0.000 0.814 121 A HN 0.576 nan 8.150 nan 0.000 0.446 122 L N 0.820 122.080 121.223 0.062 0.000 2.627 122 L HA 0.036 4.376 4.340 -0.000 0.000 0.233 122 L C 1.079 177.972 176.870 0.038 0.000 1.144 122 L CA 0.114 54.978 54.840 0.040 0.000 0.892 122 L CB -0.360 41.718 42.059 0.032 0.000 1.039 122 L HN 0.513 nan 8.230 nan 0.000 0.442 123 S N -1.227 114.512 115.700 0.065 0.000 2.713 123 S HA 0.715 5.185 4.470 -0.000 0.000 0.283 123 S C 0.003 174.595 174.600 -0.014 0.000 1.161 123 S CA -0.425 57.811 58.200 0.059 0.000 0.999 123 S CB 2.081 65.369 63.200 0.148 0.000 1.039 123 S HN 0.159 nan 8.310 nan 0.000 0.548 124 S N -0.576 115.088 115.700 -0.061 0.000 2.607 124 S HA 0.925 5.395 4.470 -0.000 0.000 0.273 124 S C -0.828 173.657 174.600 -0.191 0.000 1.148 124 S CA -0.426 57.678 58.200 -0.160 0.000 0.833 124 S CB 1.120 64.260 63.200 -0.100 0.000 1.130 124 S HN 2.220 nan 8.310 nan 0.000 0.470 125 A N 0.935 123.588 122.820 -0.278 0.000 2.569 125 A HA 0.726 5.046 4.320 -0.000 0.000 0.292 125 A C -1.894 175.517 177.584 -0.288 0.000 1.032 125 A CA -0.950 50.946 52.037 -0.234 0.000 0.669 125 A CB 1.004 19.855 19.000 -0.248 0.000 1.290 125 A HN 0.781 nan 8.150 nan 0.000 0.422 126 K N 1.182 121.489 120.400 -0.155 0.000 2.545 126 K HA 0.674 4.994 4.320 -0.000 0.000 0.252 126 K C -1.304 175.279 176.600 -0.029 0.000 0.948 126 K CA -0.275 55.940 56.287 -0.120 0.000 0.827 126 K CB 1.787 34.269 32.500 -0.030 0.000 1.128 126 K HN 0.597 nan 8.250 nan 0.000 0.429 127 L N 3.013 124.224 121.223 -0.021 0.000 2.286 127 L HA 0.665 5.005 4.340 -0.000 0.000 0.265 127 L C -0.471 176.536 176.870 0.228 0.000 1.012 127 L CA -1.301 53.597 54.840 0.096 0.000 0.818 127 L CB 1.719 43.846 42.059 0.115 0.000 1.337 127 L HN 0.566 nan 8.230 nan 0.000 0.438 128 I N 1.376 122.090 120.570 0.241 0.000 2.478 128 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 128 I C -1.580 174.714 176.117 0.296 0.000 1.042 128 I CA -0.594 60.872 61.300 0.278 0.000 1.067 128 I CB 1.600 39.723 38.000 0.205 0.000 1.233 128 I HN 0.330 nan 8.210 nan 0.000 0.431 129 L N 7.772 129.181 121.223 0.310 0.000 2.307 129 L HA 0.813 5.153 4.340 -0.000 0.000 0.282 129 L C 0.038 177.074 176.870 0.277 0.000 1.051 129 L CA -0.040 54.959 54.840 0.265 0.000 0.804 129 L CB 1.513 43.757 42.059 0.309 0.000 1.197 129 L HN 0.670 nan 8.230 nan 0.000 0.431 130 A N 2.527 125.490 122.820 0.238 0.000 2.414 130 A HA 0.671 4.991 4.320 -0.000 0.000 0.306 130 A C -1.904 175.836 177.584 0.260 0.000 1.054 130 A CA -0.489 51.703 52.037 0.259 0.000 0.724 130 A CB 1.150 20.279 19.000 0.215 0.000 1.267 130 A HN 0.526 nan 8.150 nan 0.000 0.418 131 Y N 1.478 121.848 120.300 0.118 0.000 2.328 131 Y HA 0.617 5.167 4.550 -0.000 0.000 0.336 131 Y C -0.479 175.475 175.900 0.090 0.000 0.960 131 Y CA -0.740 57.410 58.100 0.084 0.000 1.134 131 Y CB 1.698 40.193 38.460 0.059 0.000 1.166 131 Y HN 0.506 nan 8.280 nan 0.000 0.464 132 T N 9.815 124.218 114.554 -0.252 0.000 2.801 132 T HA 0.322 4.672 4.350 -0.000 0.000 0.306 132 T C -2.750 171.582 174.700 -0.613 0.000 1.020 132 T CA -1.390 60.528 62.100 -0.303 0.000 0.948 132 T CB 0.849 69.753 68.868 0.059 0.000 0.962 132 T HN 0.458 nan 8.240 nan 0.000 0.465 133 P HA 0.187 nan 4.420 nan 0.000 0.272 133 P C -2.490 174.642 177.300 -0.280 0.000 1.223 133 P CA -1.468 61.265 63.100 -0.612 0.000 0.784 133 P CB -0.314 31.121 31.700 -0.441 0.000 0.923 134 P HA -0.043 nan 4.420 nan 0.000 0.267 134 P C 0.909 178.145 177.300 -0.106 0.000 1.195 134 P CA 1.046 64.044 63.100 -0.170 0.000 0.773 134 P CB -0.079 31.494 31.700 -0.213 0.000 0.837 135 G N -0.076 108.701 108.800 -0.037 0.000 2.316 135 G HA2 0.064 4.024 3.960 -0.000 0.000 0.203 135 G HA3 0.064 4.024 3.960 -0.000 0.000 0.203 135 G C 0.023 174.934 174.900 0.018 0.000 0.999 135 G CA 0.201 45.288 45.100 -0.022 0.000 0.649 135 G HN 0.916 nan 8.290 nan 0.000 0.489 136 A N 0.112 122.963 122.820 0.053 0.000 2.485 136 A HA 0.905 5.225 4.320 -0.000 0.000 0.292 136 A C 0.385 178.047 177.584 0.131 0.000 1.147 136 A CA 0.224 52.294 52.037 0.054 0.000 0.750 136 A CB 0.898 19.903 19.000 0.009 0.000 1.331 136 A HN 1.166 nan 8.150 nan 0.000 0.419 137 R N 0.309 120.821 120.500 0.019 0.000 2.738 137 R HA 0.502 4.842 4.340 -0.000 0.000 0.275 137 R C 0.473 176.519 176.300 -0.424 0.000 1.121 137 R CA 0.156 56.169 56.100 -0.146 0.000 1.207 137 R CB 0.011 30.224 30.300 -0.144 0.000 1.141 137 R HN 0.844 nan 8.270 nan 0.000 0.571 138 G N 1.554 109.729 108.800 -1.042 0.000 2.365 138 G HA2 0.203 4.163 3.960 -0.000 0.000 0.249 138 G HA3 0.203 4.163 3.960 -0.000 0.000 0.249 138 G C -2.010 172.726 174.900 -0.273 0.000 1.288 138 G CA -1.212 43.336 45.100 -0.920 0.000 0.887 138 G HN 0.555 nan 8.290 nan 0.000 0.524 139 P HA 0.025 nan 4.420 nan 0.000 0.266 139 P C -0.095 177.298 177.300 0.155 0.000 1.195 139 P CA 0.284 63.398 63.100 0.024 0.000 0.768 139 P CB 1.202 32.929 31.700 0.046 0.000 0.838 140 Q N 0.852 120.686 119.800 0.057 0.000 2.282 140 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 140 Q C -0.085 176.006 176.000 0.151 0.000 0.878 140 Q CA 0.270 56.162 55.803 0.147 0.000 0.944 140 Q CB 0.365 29.128 28.738 0.041 0.000 1.100 140 Q HN 0.633 nan 8.270 nan 0.000 0.509 141 D N -2.402 117.842 120.400 -0.260 0.000 2.639 141 D HA 0.080 4.720 4.640 -0.000 0.000 0.271 141 D C 0.016 175.508 176.300 -1.346 0.000 1.254 141 D CA -0.779 52.857 54.000 -0.607 0.000 0.810 141 D CB 0.626 41.282 40.800 -0.240 0.000 1.351 141 D HN -0.213 nan 8.370 nan 0.000 0.427 142 R N -0.044 119.692 120.500 -1.273 0.000 2.091 142 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 142 R C 2.127 178.009 176.300 -0.698 0.000 1.136 142 R CA 1.671 57.069 56.100 -1.169 0.000 0.959 142 R CB -0.068 29.923 30.300 -0.515 0.000 0.856 142 R HN 0.538 nan 8.270 nan 0.000 0.437 143 R N 0.515 120.746 120.500 -0.449 0.000 2.096 143 R HA -0.212 4.127 4.340 -0.000 0.000 0.240 143 R C 2.146 178.267 176.300 -0.299 0.000 1.139 143 R CA 2.185 58.104 56.100 -0.302 0.000 0.952 143 R CB -0.231 29.946 30.300 -0.205 0.000 0.854 143 R HN 0.366 nan 8.270 nan 0.000 0.436 144 E N -0.556 119.449 120.200 -0.324 0.000 2.072 144 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 144 E C 1.769 178.220 176.600 -0.249 0.000 0.985 144 E CA 1.097 57.351 56.400 -0.244 0.000 0.801 144 E CB -0.074 29.501 29.700 -0.208 0.000 0.750 144 E HN 0.487 nan 8.360 nan 0.000 0.452 145 A N 1.764 124.357 122.820 -0.378 0.000 1.898 145 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 145 A C 2.218 179.654 177.584 -0.247 0.000 1.181 145 A CA 1.548 53.428 52.037 -0.262 0.000 0.620 145 A CB -0.610 18.180 19.000 -0.351 0.000 0.819 145 A HN 0.446 nan 8.150 nan 0.000 0.442 146 M N 0.073 119.440 119.600 -0.388 0.000 2.346 146 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 146 M C 1.377 177.504 176.300 -0.288 0.000 1.064 146 M CA 1.615 56.607 55.300 -0.514 0.000 1.083 146 M CB -0.891 31.428 32.600 -0.469 0.000 1.399 146 M HN 0.415 nan 8.290 nan 0.000 0.435 147 L N -0.039 121.088 121.223 -0.160 0.000 2.551 147 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 147 L C 1.438 178.306 176.870 -0.005 0.000 1.153 147 L CA 0.197 54.998 54.840 -0.065 0.000 0.851 147 L CB -0.793 41.219 42.059 -0.078 0.000 0.959 147 L HN 0.382 nan 8.230 nan 0.000 0.451 148 G N -1.249 107.561 108.800 0.016 0.000 3.075 148 G HA2 0.306 4.266 3.960 -0.000 0.000 0.253 148 G HA3 0.306 4.266 3.960 -0.000 0.000 0.253 148 G C -0.623 174.378 174.900 0.170 0.000 1.353 148 G CA -0.364 44.759 45.100 0.038 0.000 1.051 148 G HN -0.136 nan 8.290 nan 0.000 0.553 149 T N 1.515 116.138 114.554 0.115 0.000 2.871 149 T HA 0.351 4.700 4.350 -0.000 0.000 0.296 149 T C -0.004 174.855 174.700 0.265 0.000 0.998 149 T CA 0.664 62.867 62.100 0.171 0.000 1.162 149 T CB -0.435 68.575 68.868 0.235 0.000 0.947 149 T HN 0.722 nan 8.240 nan 0.000 0.536 150 H N -0.328 118.805 119.070 0.105 0.000 2.981 150 H HA 0.663 5.219 4.556 -0.000 0.000 0.327 150 H C -1.998 173.398 175.328 0.114 0.000 1.342 150 H CA -1.084 55.034 56.048 0.117 0.000 1.123 150 H CB 0.911 30.729 29.762 0.094 0.000 1.851 150 H HN 0.342 nan 8.280 nan 0.000 0.531 151 V N 1.603 121.650 119.914 0.222 0.000 2.623 151 V HA 0.213 4.333 4.120 -0.000 0.000 0.304 151 V C -0.251 176.010 176.094 0.279 0.000 1.054 151 V CA -0.876 61.519 62.300 0.157 0.000 0.882 151 V CB 1.820 33.727 31.823 0.140 0.000 1.002 151 V HN 0.585 nan 8.190 nan 0.000 0.424 152 V N 4.503 124.568 119.914 0.253 0.000 2.368 152 V HA 0.276 4.396 4.120 -0.000 0.000 0.266 152 V C -0.536 175.739 176.094 0.300 0.000 1.045 152 V CA -0.339 62.123 62.300 0.270 0.000 0.899 152 V CB 1.041 32.990 31.823 0.209 0.000 1.006 152 V HN 0.879 nan 8.190 nan 0.000 0.470 153 W N 6.227 127.588 121.300 0.103 0.000 2.335 153 W HA 0.508 5.168 4.660 -0.000 0.000 0.307 153 W C -0.377 176.170 176.519 0.048 0.000 1.117 153 W CA -1.482 55.910 57.345 0.079 0.000 1.228 153 W CB 1.034 30.555 29.460 0.102 0.000 1.240 153 W HN 0.589 nan 8.180 nan 0.000 0.468 154 D N 6.033 126.556 120.400 0.204 0.000 2.317 154 D HA 0.253 4.893 4.640 -0.000 0.000 0.234 154 D C -0.230 175.930 176.300 -0.234 0.000 1.112 154 D CA -0.262 53.695 54.000 -0.072 0.000 0.840 154 D CB 0.588 41.403 40.800 0.025 0.000 1.078 154 D HN 0.348 nan 8.370 nan 0.000 0.486 155 I N 3.487 123.709 120.570 -0.580 0.000 2.556 155 I HA 0.472 4.642 4.170 -0.000 0.000 0.284 155 I C 1.337 177.300 176.117 -0.256 0.000 1.114 155 I CA 0.467 61.410 61.300 -0.595 0.000 1.418 155 I CB 0.982 38.364 38.000 -1.030 0.000 1.394 155 I HN 0.547 nan 8.210 nan 0.000 0.552 156 G N 4.093 112.847 108.800 -0.077 0.000 2.510 156 G HA2 0.167 4.127 3.960 -0.000 0.000 0.277 156 G HA3 0.167 4.127 3.960 -0.000 0.000 0.277 156 G C 0.220 175.155 174.900 0.058 0.000 1.223 156 G CA -0.692 44.399 45.100 -0.015 0.000 0.887 156 G HN 0.482 nan 8.290 nan 0.000 0.485 157 L N -0.361 120.895 121.223 0.055 0.000 2.010 157 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 157 L C 1.242 178.164 176.870 0.085 0.000 1.077 157 L CA 1.432 56.310 54.840 0.064 0.000 0.773 157 L CB -0.088 41.999 42.059 0.047 0.000 0.892 157 L HN 0.380 nan 8.230 nan 0.000 0.436 158 Q N -0.730 119.127 119.800 0.096 0.000 2.323 158 Q HA 0.018 4.358 4.340 -0.000 0.000 0.257 158 Q C 1.127 177.232 176.000 0.174 0.000 1.022 158 Q CA 0.543 56.408 55.803 0.103 0.000 0.919 158 Q CB 1.279 30.070 28.738 0.088 0.000 1.220 158 Q HN 0.312 nan 8.270 nan 0.000 0.427 159 S N 0.816 116.618 115.700 0.170 0.000 2.447 159 S HA -0.003 4.467 4.470 -0.000 0.000 0.233 159 S C 0.599 175.395 174.600 0.325 0.000 1.006 159 S CA 0.531 58.891 58.200 0.267 0.000 0.957 159 S CB 0.243 63.572 63.200 0.215 0.000 0.773 159 S HN 0.463 nan 8.310 nan 0.000 0.507 160 T N 2.282 116.911 114.554 0.126 0.000 2.855 160 T HA 0.669 5.019 4.350 -0.000 0.000 0.281 160 T C -0.927 173.615 174.700 -0.263 0.000 1.007 160 T CA -0.558 61.502 62.100 -0.068 0.000 1.009 160 T CB 1.707 70.474 68.868 -0.168 0.000 0.983 160 T HN 0.252 nan 8.240 nan 0.000 0.455 161 I N 2.965 123.134 120.570 -0.669 0.000 2.441 161 I HA 0.563 4.732 4.170 -0.000 0.000 0.295 161 I C -1.084 174.769 176.117 -0.439 0.000 0.994 161 I CA -0.832 60.035 61.300 -0.722 0.000 1.144 161 I CB 1.406 38.521 38.000 -1.474 0.000 1.314 161 I HN 0.397 nan 8.210 nan 0.000 0.445 162 V N 8.421 128.186 119.914 -0.248 0.000 2.326 162 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 162 V C -0.029 176.035 176.094 -0.049 0.000 1.015 162 V CA -0.542 61.669 62.300 -0.150 0.000 0.823 162 V CB 1.102 32.850 31.823 -0.124 0.000 1.009 162 V HN 0.772 nan 8.190 nan 0.000 0.436 163 M N 4.026 123.651 119.600 0.041 0.000 2.180 163 M HA 0.465 4.945 4.480 -0.000 0.000 0.350 163 M C -0.168 176.212 176.300 0.132 0.000 1.125 163 M CA 0.054 55.424 55.300 0.116 0.000 1.031 163 M CB 1.607 34.337 32.600 0.217 0.000 1.623 163 M HN 0.599 nan 8.290 nan 0.000 0.451 164 T N 5.230 119.833 114.554 0.081 0.000 2.882 164 T HA 0.507 4.856 4.350 -0.000 0.000 0.287 164 T C -0.119 174.597 174.700 0.026 0.000 0.992 164 T CA -0.351 61.785 62.100 0.060 0.000 1.076 164 T CB 0.391 69.286 68.868 0.045 0.000 0.961 164 T HN 0.606 nan 8.240 nan 0.000 0.490 165 I N 6.804 127.350 120.570 -0.039 0.000 2.395 165 I HA 0.248 4.418 4.170 -0.000 0.000 0.282 165 I C -1.911 174.118 176.117 -0.147 0.000 1.107 165 I CA -2.219 58.918 61.300 -0.271 0.000 1.210 165 I CB 1.052 38.802 38.000 -0.417 0.000 1.456 165 I HN 0.354 nan 8.210 nan 0.000 0.504 166 P HA -0.186 nan 4.420 nan 0.000 0.264 166 P C -0.105 177.270 177.300 0.125 0.000 1.193 166 P CA -0.093 63.058 63.100 0.084 0.000 0.763 166 P CB 0.585 32.343 31.700 0.097 0.000 0.810 167 W N 5.270 126.562 121.300 -0.013 0.000 2.812 167 W HA 0.002 4.662 4.660 -0.000 0.000 0.366 167 W C -1.190 175.309 176.519 -0.033 0.000 1.373 167 W CA 0.504 57.820 57.345 -0.049 0.000 1.374 167 W CB -0.295 29.102 29.460 -0.106 0.000 1.500 167 W HN 0.247 nan 8.180 nan 0.000 0.568 168 T N 5.491 119.774 114.554 -0.451 0.000 2.977 168 T HA 0.286 4.636 4.350 -0.000 0.000 0.346 168 T C -0.543 173.734 174.700 -0.706 0.000 1.140 168 T CA -0.263 61.591 62.100 -0.409 0.000 1.040 168 T CB 1.178 70.006 68.868 -0.067 0.000 1.046 168 T HN 0.342 nan 8.240 nan 0.000 0.494 169 S N 1.233 116.405 115.700 -0.881 0.000 2.565 169 S HA 0.693 5.163 4.470 -0.000 0.000 0.269 169 S C 1.001 175.332 174.600 -0.449 0.000 1.153 169 S CA -0.137 57.591 58.200 -0.787 0.000 0.835 169 S CB 1.255 63.661 63.200 -1.323 0.000 1.122 169 S HN 0.571 nan 8.310 nan 0.000 0.462 170 G N 1.016 109.631 108.800 -0.309 0.000 2.508 170 G HA2 0.197 4.157 3.960 -0.000 0.000 0.212 170 G HA3 0.197 4.157 3.960 -0.000 0.000 0.212 170 G C 0.663 175.515 174.900 -0.081 0.000 1.206 170 G CA 0.753 45.758 45.100 -0.159 0.000 0.822 170 G HN 0.932 nan 8.290 nan 0.000 0.550 171 V N 2.207 122.078 119.914 -0.072 0.000 2.740 171 V HA 0.097 4.217 4.120 -0.000 0.000 0.303 171 V C 1.455 177.595 176.094 0.078 0.000 1.054 171 V CA 0.102 62.422 62.300 0.034 0.000 1.106 171 V CB 1.450 33.332 31.823 0.099 0.000 0.957 171 V HN 0.615 nan 8.190 nan 0.000 0.486 172 Q N 4.864 124.729 119.800 0.108 0.000 2.482 172 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 172 Q C -0.534 175.283 176.000 -0.306 0.000 0.961 172 Q CA 0.794 56.624 55.803 0.045 0.000 0.945 172 Q CB 0.041 28.748 28.738 -0.052 0.000 1.012 172 Q HN 0.616 nan 8.270 nan 0.000 0.515 173 F N 0.006 119.942 119.950 -0.023 0.000 2.631 173 F HA 0.505 5.032 4.527 -0.000 0.000 0.308 173 F C -0.004 175.637 175.800 -0.264 0.000 1.097 173 F CA -0.964 56.890 58.000 -0.244 0.000 0.952 173 F CB 1.860 40.652 39.000 -0.347 0.000 1.307 173 F HN -0.268 nan 8.300 nan 0.000 0.450 174 R N 0.583 120.952 120.500 -0.218 0.000 2.888 174 R HA 0.493 4.833 4.340 -0.000 0.000 0.266 174 R C -1.731 174.527 176.300 -0.070 0.000 1.020 174 R CA -1.219 54.744 56.100 -0.229 0.000 0.963 174 R CB 2.123 32.208 30.300 -0.359 0.000 1.197 174 R HN 0.558 nan 8.270 nan 0.000 0.481 175 Y N 0.182 120.647 120.300 0.275 0.000 2.304 175 Y HA -0.002 4.548 4.550 -0.000 0.000 0.328 175 Y C 2.011 178.232 175.900 0.534 0.000 1.123 175 Y CA 0.104 58.434 58.100 0.384 0.000 1.218 175 Y CB 1.376 40.010 38.460 0.289 0.000 1.207 175 Y HN 0.738 nan 8.280 nan 0.000 0.495 176 T N -2.236 112.720 114.554 0.672 0.000 2.904 176 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 176 T C 0.343 175.266 174.700 0.371 0.000 1.059 176 T CA 0.768 63.178 62.100 0.518 0.000 1.137 176 T CB -0.288 68.803 68.868 0.372 0.000 0.879 176 T HN 0.576 nan 8.240 nan 0.000 0.467 177 D N 3.305 123.904 120.400 0.331 0.000 2.348 177 D HA 0.260 4.900 4.640 -0.000 0.000 0.253 177 D C -2.722 173.670 176.300 0.154 0.000 1.161 177 D CA -2.212 51.892 54.000 0.175 0.000 0.876 177 D CB 0.773 41.633 40.800 0.100 0.000 1.160 177 D HN 0.093 nan 8.370 nan 0.000 0.459 178 P HA 0.040 nan 4.420 nan 0.000 0.256 178 P C -1.276 175.916 177.300 -0.180 0.000 1.173 178 P CA 0.489 63.370 63.100 -0.365 0.000 0.768 178 P CB 0.296 31.546 31.700 -0.750 0.000 0.758 179 D N 1.613 122.068 120.400 0.091 0.000 2.863 179 D HA 0.202 4.842 4.640 -0.000 0.000 0.245 179 D C 0.826 177.327 176.300 0.336 0.000 1.211 179 D CA -0.577 53.529 54.000 0.177 0.000 0.888 179 D CB 1.080 42.020 40.800 0.234 0.000 1.483 179 D HN 0.034 nan 8.370 nan 0.000 0.533 180 T N 1.936 116.644 114.554 0.255 0.000 2.652 180 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 180 T C 1.512 176.367 174.700 0.258 0.000 1.039 180 T CA 1.401 63.671 62.100 0.283 0.000 1.153 180 T CB -0.623 68.367 68.868 0.203 0.000 0.863 180 T HN 0.612 nan 8.240 nan 0.000 0.428 181 Y N 1.355 121.743 120.300 0.147 0.000 2.256 181 Y HA -0.142 4.407 4.550 -0.000 0.000 0.288 181 Y C 2.280 178.247 175.900 0.112 0.000 1.155 181 Y CA 1.316 59.484 58.100 0.112 0.000 1.203 181 Y CB -0.291 38.234 38.460 0.109 0.000 0.980 181 Y HN 0.097 nan 8.280 nan 0.000 0.530 182 T N 0.784 115.480 114.554 0.236 0.000 3.163 182 T HA 0.101 4.451 4.350 -0.000 0.000 0.252 182 T C 0.259 175.041 174.700 0.137 0.000 1.056 182 T CA 0.385 62.584 62.100 0.164 0.000 0.947 182 T CB -0.734 68.382 68.868 0.413 0.000 1.016 182 T HN 0.458 nan 8.240 nan 0.000 0.554 183 S N 0.384 116.143 115.700 0.099 0.000 2.563 183 S HA 0.387 4.857 4.470 -0.000 0.000 0.284 183 S C 1.374 175.846 174.600 -0.213 0.000 1.331 183 S CA -0.099 58.057 58.200 -0.072 0.000 1.047 183 S CB 1.235 64.358 63.200 -0.128 0.000 0.859 183 S HN 0.303 nan 8.310 nan 0.000 0.514 184 A N 2.444 125.081 122.820 -0.304 0.000 2.220 184 A HA 0.644 4.964 4.320 -0.000 0.000 0.211 184 A C 1.325 178.817 177.584 -0.153 0.000 1.176 184 A CA 0.501 52.454 52.037 -0.140 0.000 0.834 184 A CB -0.968 18.093 19.000 0.101 0.000 0.868 184 A HN 2.218 nan 8.150 nan 0.000 0.488 185 G N -1.492 107.026 108.800 -0.469 0.000 2.378 185 G HA2 0.122 4.082 3.960 -0.000 0.000 0.198 185 G HA3 0.122 4.082 3.960 -0.000 0.000 0.198 185 G C -0.698 173.647 174.900 -0.924 0.000 1.223 185 G CA -0.423 44.324 45.100 -0.588 0.000 1.088 185 G HN 0.538 nan 8.290 nan 0.000 0.530 186 F N -0.731 119.266 119.950 0.079 0.000 2.599 186 F HA 0.810 5.337 4.527 -0.000 0.000 0.311 186 F C -0.127 175.782 175.800 0.181 0.000 1.076 186 F CA -0.867 57.196 58.000 0.105 0.000 0.937 186 F CB 2.161 41.196 39.000 0.058 0.000 1.282 186 F HN 0.577 nan 8.300 nan 0.000 0.460 187 L N 2.303 123.726 121.223 0.333 0.000 2.362 187 L HA 0.863 5.203 4.340 -0.000 0.000 0.275 187 L C -0.589 176.341 176.870 0.101 0.000 0.998 187 L CA -0.210 54.744 54.840 0.191 0.000 0.820 187 L CB 1.679 43.777 42.059 0.065 0.000 1.270 187 L HN 0.696 nan 8.230 nan 0.000 0.415 188 S N 3.450 119.140 115.700 -0.018 0.000 2.607 188 S HA 0.778 5.248 4.470 -0.000 0.000 0.273 188 S C -1.198 173.096 174.600 -0.510 0.000 1.148 188 S CA -0.800 57.219 58.200 -0.300 0.000 0.833 188 S CB 1.410 64.620 63.200 0.018 0.000 1.130 188 S HN 0.920 nan 8.310 nan 0.000 0.470 189 C N 1.746 120.399 119.300 -1.079 0.000 2.609 189 C HA 0.935 5.395 4.460 -0.000 0.000 0.313 189 C C -1.969 172.504 174.990 -0.861 0.000 1.175 189 C CA -0.341 58.225 59.018 -0.754 0.000 1.434 189 C CB -0.074 27.100 27.740 -0.944 0.000 2.005 189 C HN 0.906 nan 8.230 nan 0.000 0.471 190 W N 2.286 123.466 121.300 -0.201 0.000 3.032 190 W HA 0.540 5.200 4.660 -0.000 0.000 0.341 190 W C -1.207 175.216 176.519 -0.160 0.000 1.202 190 W CA -0.742 56.510 57.345 -0.156 0.000 1.132 190 W CB 0.361 29.784 29.460 -0.061 0.000 1.465 190 W HN 0.553 nan 8.180 nan 0.000 0.576 191 Y N 1.874 122.317 120.300 0.238 0.000 2.393 191 Y HA 0.106 4.656 4.550 -0.000 0.000 0.338 191 Y C 1.573 177.548 175.900 0.125 0.000 1.029 191 Y CA 0.049 58.232 58.100 0.137 0.000 1.239 191 Y CB 1.042 39.557 38.460 0.093 0.000 1.170 191 Y HN 0.431 nan 8.280 nan 0.000 0.515 192 Q N 1.907 121.831 119.800 0.206 0.000 2.089 192 Q HA -0.068 4.272 4.340 -0.000 0.000 0.195 192 Q C 1.382 177.449 176.000 0.112 0.000 0.963 192 Q CA 2.195 58.080 55.803 0.135 0.000 0.834 192 Q CB 0.188 28.990 28.738 0.108 0.000 0.906 192 Q HN 0.872 nan 8.270 nan 0.000 0.452 193 T N -3.444 111.177 114.554 0.112 0.000 3.479 193 T HA 0.511 4.861 4.350 -0.000 0.000 0.197 193 T C 0.259 175.015 174.700 0.093 0.000 0.912 193 T CA 0.288 62.430 62.100 0.071 0.000 1.281 193 T CB -0.096 68.791 68.868 0.033 0.000 1.588 193 T HN 0.363 nan 8.240 nan 0.000 0.389 194 S N -0.046 115.710 115.700 0.092 0.000 2.686 194 S HA 0.478 4.948 4.470 -0.000 0.000 0.273 194 S C -1.916 172.730 174.600 0.076 0.000 1.060 194 S CA -1.056 57.192 58.200 0.080 0.000 0.845 194 S CB 0.759 63.920 63.200 -0.065 0.000 1.086 194 S HN 0.897 nan 8.310 nan 0.000 0.461 195 L N 2.008 123.288 121.223 0.094 0.000 2.319 195 L HA 0.689 5.029 4.340 -0.000 0.000 0.280 195 L C -1.056 175.828 176.870 0.023 0.000 1.099 195 L CA -0.239 54.652 54.840 0.085 0.000 0.828 195 L CB 0.184 42.346 42.059 0.172 0.000 1.150 195 L HN 0.688 nan 8.230 nan 0.000 0.442 196 I N 6.740 127.317 120.570 0.012 0.000 2.389 196 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 196 I C -0.211 175.917 176.117 0.019 0.000 0.999 196 I CA -0.474 60.828 61.300 0.003 0.000 1.129 196 I CB 1.352 39.346 38.000 -0.011 0.000 1.288 196 I HN 0.595 nan 8.210 nan 0.000 0.444 197 L N 7.358 128.592 121.223 0.018 0.000 2.360 197 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 197 L C -1.892 174.988 176.870 0.017 0.000 1.057 197 L CA -1.525 53.331 54.840 0.027 0.000 0.803 197 L CB 1.598 43.670 42.059 0.021 0.000 1.207 197 L HN 0.391 nan 8.230 nan 0.000 0.445 198 P HA 0.372 nan 4.420 nan 0.000 0.279 198 P C -2.725 174.581 177.300 0.011 0.000 1.276 198 P CA -1.750 61.359 63.100 0.015 0.000 0.801 198 P CB -0.039 31.673 31.700 0.020 0.000 1.127 199 P HA 0.002 nan 4.420 nan 0.000 0.269 199 P C 0.132 177.437 177.300 0.008 0.000 1.217 199 P CA 0.600 63.704 63.100 0.006 0.000 0.783 199 P CB -0.035 31.668 31.700 0.006 0.000 0.898 200 E N -2.458 117.746 120.200 0.006 0.000 3.253 200 E HA -0.188 4.162 4.350 -0.000 0.000 0.284 200 E C -0.380 176.225 176.600 0.008 0.000 0.958 200 E CA 1.299 57.703 56.400 0.007 0.000 0.917 200 E CB -2.515 27.189 29.700 0.008 0.000 1.466 200 E HN 0.429 nan 8.360 nan 0.000 0.455 201 T N 0.418 114.977 114.554 0.009 0.000 2.807 201 T HA 0.505 4.855 4.350 -0.000 0.000 0.279 201 T C -0.244 174.459 174.700 0.005 0.000 0.993 201 T CA 0.011 62.117 62.100 0.010 0.000 0.970 201 T CB 2.465 71.342 68.868 0.015 0.000 0.950 201 T HN 0.093 nan 8.240 nan 0.000 0.441 202 T N 1.482 116.037 114.554 0.002 0.000 2.896 202 T HA 0.723 5.073 4.350 -0.000 0.000 0.297 202 T C 0.301 174.994 174.700 -0.011 0.000 1.108 202 T CA 0.917 63.015 62.100 -0.003 0.000 1.004 202 T CB 1.041 69.908 68.868 -0.001 0.000 1.159 202 T HN 1.091 nan 8.240 nan 0.000 0.499 203 G N 2.498 111.287 108.800 -0.018 0.000 2.578 203 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.232 203 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.232 203 G C -0.776 174.081 174.900 -0.070 0.000 1.176 203 G CA -0.140 44.940 45.100 -0.033 0.000 0.968 203 G HN 0.875 nan 8.290 nan 0.000 0.583 204 Q N -0.236 119.489 119.800 -0.125 0.000 2.337 204 Q HA 0.597 4.937 4.340 -0.000 0.000 0.266 204 Q C 0.036 175.815 176.000 -0.370 0.000 1.023 204 Q CA -0.488 55.151 55.803 -0.272 0.000 0.829 204 Q CB 2.615 31.101 28.738 -0.420 0.000 1.306 204 Q HN 1.312 nan 8.270 nan 0.000 0.449 205 V N -0.199 119.497 119.914 -0.363 0.000 2.732 205 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 205 V C -1.356 174.475 176.094 -0.439 0.000 1.053 205 V CA -0.454 61.658 62.300 -0.313 0.000 0.957 205 V CB 1.096 32.797 31.823 -0.202 0.000 1.018 205 V HN 0.695 nan 8.190 nan 0.000 0.452 206 Y N 2.230 122.463 120.300 -0.111 0.000 2.562 206 Y HA 0.764 5.314 4.550 -0.000 0.000 0.343 206 Y C -0.091 175.777 175.900 -0.053 0.000 1.025 206 Y CA -0.955 57.116 58.100 -0.049 0.000 1.082 206 Y CB 2.213 40.654 38.460 -0.033 0.000 1.264 206 Y HN 0.586 nan 8.280 nan 0.000 0.478 207 L N 2.588 123.947 121.223 0.226 0.000 2.346 207 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 207 L C -1.360 175.577 176.870 0.113 0.000 1.007 207 L CA -1.049 53.920 54.840 0.215 0.000 0.818 207 L CB 1.625 43.869 42.059 0.308 0.000 1.284 207 L HN 0.339 nan 8.230 nan 0.000 0.424 208 L N 1.988 123.254 121.223 0.071 0.000 2.322 208 L HA 0.463 4.802 4.340 -0.000 0.000 0.281 208 L C 0.064 176.793 176.870 -0.234 0.000 1.014 208 L CA 0.071 54.825 54.840 -0.144 0.000 0.815 208 L CB 1.873 43.819 42.059 -0.189 0.000 1.247 208 L HN 0.664 nan 8.230 nan 0.000 0.421 209 S N 2.292 117.745 115.700 -0.411 0.000 2.501 209 S HA 0.852 5.322 4.470 -0.000 0.000 0.301 209 S C -0.732 173.516 174.600 -0.586 0.000 1.096 209 S CA -0.599 57.350 58.200 -0.418 0.000 1.063 209 S CB 1.180 64.178 63.200 -0.338 0.000 1.042 209 S HN 0.192 nan 8.310 nan 0.000 0.494 210 F N 0.992 120.702 119.950 -0.400 0.000 2.593 210 F HA 0.793 5.319 4.527 -0.000 0.000 0.320 210 F C -0.333 175.350 175.800 -0.195 0.000 1.060 210 F CA -1.323 56.533 58.000 -0.240 0.000 0.940 210 F CB 1.607 40.481 39.000 -0.210 0.000 1.268 210 F HN 0.594 nan 8.300 nan 0.000 0.475 211 I N 1.427 122.087 120.570 0.150 0.000 2.619 211 I HA 0.736 4.906 4.170 -0.000 0.000 0.292 211 I C -0.897 175.251 176.117 0.052 0.000 1.100 211 I CA -0.182 61.211 61.300 0.155 0.000 1.043 211 I CB 1.860 40.036 38.000 0.294 0.000 1.239 211 I HN 0.654 nan 8.210 nan 0.000 0.420 212 S N 4.959 120.646 115.700 -0.022 0.000 2.611 212 S HA 0.954 5.424 4.470 -0.000 0.000 0.268 212 S C -1.060 173.420 174.600 -0.200 0.000 1.156 212 S CA -0.521 57.613 58.200 -0.109 0.000 0.817 212 S CB 0.941 64.094 63.200 -0.078 0.000 1.122 212 S HN 1.053 nan 8.310 nan 0.000 0.466 213 A N 0.081 122.715 122.820 -0.311 0.000 2.295 213 A HA 0.743 5.063 4.320 -0.000 0.000 0.318 213 A C 0.136 177.632 177.584 -0.146 0.000 1.134 213 A CA -0.657 51.130 52.037 -0.417 0.000 0.827 213 A CB 0.188 18.623 19.000 -0.942 0.000 1.136 213 A HN 1.032 nan 8.150 nan 0.000 0.493 214 C N 1.671 120.965 119.300 -0.010 0.000 2.422 214 C HA 0.443 4.903 4.460 -0.000 0.000 0.364 214 C C -0.794 174.239 174.990 0.072 0.000 1.251 214 C CA -0.579 58.462 59.018 0.039 0.000 2.441 214 C CB 0.772 28.557 27.740 0.076 0.000 2.393 214 C HN 0.778 nan 8.230 nan 0.000 0.606 215 P HA -0.109 nan 4.420 nan 0.000 0.231 215 P C 0.458 177.793 177.300 0.057 0.000 1.158 215 P CA 1.374 64.501 63.100 0.045 0.000 0.763 215 P CB 0.089 31.800 31.700 0.019 0.000 0.805 216 D N -0.910 119.532 120.400 0.070 0.000 2.123 216 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 216 D C 0.444 176.750 176.300 0.010 0.000 0.992 216 D CA 0.407 54.424 54.000 0.027 0.000 0.833 216 D CB -0.465 40.373 40.800 0.062 0.000 0.954 216 D HN -0.009 nan 8.370 nan 0.000 0.455 217 F N 1.298 121.209 119.950 -0.065 0.000 2.604 217 F HA -0.031 4.496 4.527 -0.000 0.000 0.390 217 F C 0.424 176.188 175.800 -0.060 0.000 1.053 217 F CA 0.897 58.867 58.000 -0.050 0.000 1.256 217 F CB 0.355 39.353 39.000 -0.004 0.000 0.996 217 F HN -0.197 nan 8.300 nan 0.000 0.564 218 K N 4.799 124.951 120.400 -0.413 0.000 2.422 218 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 218 K C -1.815 174.683 176.600 -0.169 0.000 0.933 218 K CA -1.085 55.087 56.287 -0.192 0.000 0.798 218 K CB 2.518 34.932 32.500 -0.143 0.000 1.238 218 K HN 0.255 nan 8.250 nan 0.000 0.428 219 L N 2.572 123.757 121.223 -0.064 0.000 2.464 219 L HA 0.533 4.873 4.340 -0.000 0.000 0.266 219 L C -1.190 175.584 176.870 -0.161 0.000 0.965 219 L CA -0.293 54.490 54.840 -0.094 0.000 0.833 219 L CB 1.885 43.782 42.059 -0.270 0.000 1.296 219 L HN 0.776 nan 8.230 nan 0.000 0.405 220 R N 3.316 123.824 120.500 0.014 0.000 2.734 220 R HA 0.766 5.106 4.340 -0.000 0.000 0.271 220 R C -1.116 175.228 176.300 0.074 0.000 1.021 220 R CA -1.194 54.934 56.100 0.046 0.000 0.893 220 R CB 1.416 31.649 30.300 -0.112 0.000 1.244 220 R HN 0.452 nan 8.270 nan 0.000 0.464 221 L N 1.289 122.535 121.223 0.038 0.000 3.133 221 L HA -0.137 4.203 4.340 -0.000 0.000 0.697 221 L C -0.651 176.199 176.870 -0.033 0.000 1.093 221 L CA 0.060 54.846 54.840 -0.091 0.000 1.305 221 L CB -0.185 41.632 42.059 -0.403 0.000 1.841 221 L HN 0.871 nan 8.230 nan 0.000 0.896 222 M N 3.968 123.529 119.600 -0.064 0.000 2.250 222 M HA 0.167 4.647 4.480 -0.000 0.000 0.337 222 M C 0.289 176.461 176.300 -0.213 0.000 1.161 222 M CA 1.097 56.172 55.300 -0.375 0.000 1.088 222 M CB 0.335 32.761 32.600 -0.291 0.000 1.639 222 M HN 0.461 nan 8.290 nan 0.000 0.447 223 K N 2.413 122.685 120.400 -0.212 0.000 2.578 223 K HA 0.469 4.789 4.320 -0.000 0.000 0.287 223 K C -1.716 174.846 176.600 -0.062 0.000 1.010 223 K CA -0.967 55.261 56.287 -0.098 0.000 0.889 223 K CB 0.674 33.133 32.500 -0.068 0.000 1.514 223 K HN 0.393 nan 8.250 nan 0.000 0.424 224 D N 0.665 121.035 120.400 -0.050 0.000 2.372 224 D HA 0.107 4.747 4.640 -0.000 0.000 0.243 224 D C -0.496 175.712 176.300 -0.153 0.000 1.121 224 D CA 0.199 54.165 54.000 -0.058 0.000 0.898 224 D CB 1.623 42.404 40.800 -0.032 0.000 1.202 224 D HN 0.528 nan 8.370 nan 0.000 0.428 225 T N 0.570 114.960 114.554 -0.274 0.000 2.918 225 T HA 0.113 4.463 4.350 -0.000 0.000 0.283 225 T C 0.758 175.355 174.700 -0.172 0.000 1.001 225 T CA -0.317 61.585 62.100 -0.330 0.000 1.041 225 T CB 0.997 69.474 68.868 -0.651 0.000 1.028 225 T HN 0.213 nan 8.240 nan 0.000 0.511 226 Q N 0.946 120.669 119.800 -0.128 0.000 2.320 226 Q HA 0.095 4.435 4.340 -0.000 0.000 0.201 226 Q C 1.395 177.357 176.000 -0.065 0.000 0.910 226 Q CA 0.227 55.986 55.803 -0.074 0.000 0.946 226 Q CB 0.272 28.980 28.738 -0.050 0.000 1.062 226 Q HN 0.850 nan 8.270 nan 0.000 0.503 227 T N -2.073 112.428 114.554 -0.089 0.000 3.206 227 T HA 0.293 4.643 4.350 -0.000 0.000 0.253 227 T C 0.325 175.005 174.700 -0.033 0.000 1.042 227 T CA -0.098 61.969 62.100 -0.055 0.000 0.931 227 T CB 0.298 69.130 68.868 -0.060 0.000 1.029 227 T HN -0.037 nan 8.240 nan 0.000 0.564 228 I N 1.602 122.152 120.570 -0.034 0.000 2.785 228 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 228 I C -1.255 174.857 176.117 -0.010 0.000 1.446 228 I CA -0.157 61.137 61.300 -0.010 0.000 1.028 228 I CB 2.159 40.165 38.000 0.010 0.000 1.349 228 I HN 0.480 nan 8.210 nan 0.000 0.438 229 S N 5.895 121.594 115.700 -0.002 0.000 2.655 229 S HA 0.782 5.252 4.470 -0.000 0.000 0.266 229 S C -1.559 173.041 174.600 0.001 0.000 1.149 229 S CA -0.760 57.438 58.200 -0.002 0.000 0.818 229 S CB 2.624 65.819 63.200 -0.007 0.000 1.130 229 S HN 0.775 nan 8.310 nan 0.000 0.476 230 Q N -0.882 118.919 119.800 0.001 0.000 2.578 230 Q HA 0.583 4.923 4.340 -0.000 0.000 0.284 230 Q C -0.423 175.577 176.000 0.001 0.000 0.960 230 Q CA -0.460 55.345 55.803 0.002 0.000 0.809 230 Q CB 1.011 29.752 28.738 0.005 0.000 1.462 230 Q HN 0.884 nan 8.270 nan 0.000 0.392 231 T N -2.184 112.371 114.554 0.001 0.000 3.034 231 T HA 0.322 4.672 4.350 -0.000 0.000 0.248 231 T C 0.813 175.513 174.700 0.001 0.000 1.040 231 T CA 0.938 63.038 62.100 0.000 0.000 1.107 231 T CB 0.122 68.990 68.868 -0.001 0.000 0.932 231 T HN 0.803 nan 8.240 nan 0.000 0.474 232 V N -1.400 118.515 119.914 0.002 0.000 3.007 232 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 232 V C -0.174 175.922 176.094 0.003 0.000 1.120 232 V CA -1.839 60.463 62.300 0.002 0.000 0.980 232 V CB 1.148 32.972 31.823 0.002 0.000 1.033 232 V HN 0.437 nan 8.190 nan 0.000 0.429 233 A N 3.257 126.080 122.820 0.004 0.000 2.531 233 A HA 0.548 4.868 4.320 -0.000 0.000 0.236 233 A C 0.151 177.737 177.584 0.004 0.000 1.062 233 A CA -0.139 51.901 52.037 0.004 0.000 0.760 233 A CB -0.316 18.687 19.000 0.004 0.000 0.995 233 A HN 0.966 nan 8.150 nan 0.000 0.501 234 L N 1.702 122.927 121.223 0.004 0.000 2.453 234 L HA 0.453 4.793 4.340 -0.000 0.000 0.261 234 L C 1.126 177.997 176.870 0.002 0.000 1.179 234 L CA -0.064 54.777 54.840 0.003 0.000 0.813 234 L CB 0.908 42.970 42.059 0.004 0.000 1.110 234 L HN 0.951 nan 8.230 nan 0.000 0.466 235 T N -2.197 112.357 114.554 0.001 0.000 2.907 235 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 235 T C -0.406 174.294 174.700 0.000 0.000 1.066 235 T CA -0.924 61.176 62.100 0.001 0.000 1.012 235 T CB 2.144 71.012 68.868 0.000 0.000 1.184 235 T HN 0.581 nan 8.240 nan 0.000 0.522 236 E N 0.000 120.200 120.200 -0.000 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 236 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440