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 5pgm_1_E DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.339 177.300 0.064 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.712 31.700 0.021 0.000 0.726 2 K N 1.287 121.726 120.400 0.066 0.000 2.443 2 K HA 0.758 5.078 4.320 0.001 0.000 0.252 2 K C -1.788 174.861 176.600 0.081 0.000 0.933 2 K CA -0.805 55.526 56.287 0.074 0.000 0.792 2 K CB 1.767 34.306 32.500 0.065 0.000 1.185 2 K HN 0.441 nan 8.250 nan 0.000 0.425 3 L N 4.257 125.541 121.223 0.100 0.000 2.386 3 L HA 0.569 4.909 4.340 0.001 0.000 0.271 3 L C -1.789 175.138 176.870 0.096 0.000 0.993 3 L CA -0.578 54.334 54.840 0.120 0.000 0.819 3 L CB 2.200 44.356 42.059 0.162 0.000 1.294 3 L HN 0.400 nan 8.230 nan 0.000 0.414 4 V N 5.669 125.629 119.914 0.077 0.000 2.487 4 V HA 0.506 4.626 4.120 0.001 0.000 0.298 4 V C -0.305 175.825 176.094 0.059 0.000 1.028 4 V CA -0.593 61.730 62.300 0.039 0.000 0.860 4 V CB 1.486 33.319 31.823 0.016 0.000 0.991 4 V HN 0.613 nan 8.190 nan 0.000 0.427 5 L N 4.953 126.206 121.223 0.049 0.000 2.307 5 L HA 0.731 5.071 4.340 0.001 0.000 0.284 5 L C -0.765 176.128 176.870 0.039 0.000 1.023 5 L CA -0.765 54.106 54.840 0.051 0.000 0.810 5 L CB 1.956 44.056 42.059 0.070 0.000 1.231 5 L HN 0.377 nan 8.230 nan 0.000 0.423 6 V N 3.693 123.628 119.914 0.036 0.000 2.483 6 V HA 0.411 4.532 4.120 0.001 0.000 0.297 6 V C -0.093 176.010 176.094 0.014 0.000 1.027 6 V CA -0.632 61.689 62.300 0.034 0.000 0.855 6 V CB 2.007 33.846 31.823 0.028 0.000 0.995 6 V HN 0.706 nan 8.190 nan 0.000 0.424 7 R N 3.160 123.667 120.500 0.011 0.000 2.297 7 R HA 0.435 4.775 4.340 0.001 0.000 0.308 7 R C -0.100 176.163 176.300 -0.061 0.000 1.029 7 R CA -0.619 55.445 56.100 -0.060 0.000 0.929 7 R CB 0.813 31.077 30.300 -0.059 0.000 1.046 7 R HN 0.990 nan 8.270 nan 0.000 0.461 8 H N 1.494 120.532 119.070 -0.054 0.000 2.707 8 H HA 0.349 4.906 4.556 0.001 0.000 0.359 8 H C 0.460 175.791 175.328 0.005 0.000 1.113 8 H CA -0.139 55.884 56.048 -0.040 0.000 1.422 8 H CB 0.749 30.459 29.762 -0.086 0.000 1.443 8 H HN 0.720 nan 8.280 nan 0.000 0.591 9 G N 1.565 110.473 108.800 0.181 0.000 2.611 9 G HA2 0.146 4.106 3.960 0.001 0.000 0.273 9 G HA3 0.146 4.106 3.960 0.001 0.000 0.273 9 G C -0.595 174.452 174.900 0.245 0.000 1.305 9 G CA -1.000 44.179 45.100 0.132 0.000 1.010 9 G HN 0.833 nan 8.290 nan 0.000 0.509 10 Q N -0.472 119.421 119.800 0.154 0.000 2.349 10 Q HA 0.250 4.590 4.340 0.001 0.000 0.287 10 Q C 0.913 177.006 176.000 0.155 0.000 1.044 10 Q CA 0.201 56.103 55.803 0.166 0.000 0.918 10 Q CB 0.608 29.412 28.738 0.109 0.000 1.242 10 Q HN 0.609 nan 8.270 nan 0.000 0.405 11 S N 1.047 116.843 115.700 0.161 0.000 2.686 11 S HA 0.122 4.592 4.470 0.001 0.000 0.270 11 S C 0.629 175.300 174.600 0.118 0.000 1.194 11 S CA -0.645 57.609 58.200 0.091 0.000 0.990 11 S CB 1.007 64.246 63.200 0.064 0.000 1.029 11 S HN 0.676 nan 8.310 nan 0.000 0.560 12 E N -0.481 119.787 120.200 0.113 0.000 2.208 12 E HA -0.069 4.282 4.350 0.001 0.000 0.193 12 E C 0.990 177.786 176.600 0.326 0.000 0.988 12 E CA 0.873 57.382 56.400 0.181 0.000 0.828 12 E CB -0.131 29.670 29.700 0.168 0.000 0.763 12 E HN 0.749 nan 8.360 nan 0.000 0.478 13 W N 1.477 122.786 121.300 0.016 0.000 2.584 13 W HA 0.023 4.684 4.660 0.001 0.000 0.264 13 W C 1.933 178.437 176.519 -0.024 0.000 1.264 13 W CA -0.210 57.129 57.345 -0.009 0.000 1.306 13 W CB -0.722 28.730 29.460 -0.015 0.000 1.110 13 W HN 0.108 nan 8.180 nan 0.000 0.606 14 N N 0.991 119.820 118.700 0.214 0.000 2.084 14 N HA -0.182 4.559 4.740 0.001 0.000 0.190 14 N C 1.370 176.912 175.510 0.053 0.000 1.030 14 N CA 1.860 54.977 53.050 0.113 0.000 0.849 14 N CB -0.062 38.496 38.487 0.118 0.000 1.012 14 N HN 0.303 nan 8.380 nan 0.000 0.423 15 E N 0.646 120.885 120.200 0.065 0.000 2.085 15 E HA -0.153 4.198 4.350 0.001 0.000 0.194 15 E C 1.565 178.161 176.600 -0.006 0.000 0.994 15 E CA 0.955 57.373 56.400 0.031 0.000 0.801 15 E CB -0.095 29.632 29.700 0.044 0.000 0.743 15 E HN 0.380 nan 8.360 nan 0.000 0.453 16 K N 0.661 121.052 120.400 -0.016 0.000 2.555 16 K HA -0.029 4.292 4.320 0.001 0.000 0.193 16 K C 0.190 176.692 176.600 -0.164 0.000 1.032 16 K CA 0.153 56.380 56.287 -0.100 0.000 1.004 16 K CB -0.321 32.076 32.500 -0.171 0.000 0.804 16 K HN 0.190 nan 8.250 nan 0.000 0.496 17 N N 0.939 119.557 118.700 -0.137 0.000 2.746 17 N HA -0.175 4.566 4.740 0.001 0.000 0.250 17 N C -1.390 173.930 175.510 -0.317 0.000 1.055 17 N CA 0.014 52.948 53.050 -0.192 0.000 0.699 17 N CB -0.800 37.591 38.487 -0.160 0.000 0.919 17 N HN 0.120 nan 8.380 nan 0.000 0.548 18 L N 1.118 122.143 121.223 -0.329 0.000 2.370 18 L HA 0.564 4.904 4.340 0.001 0.000 0.266 18 L C -0.149 176.562 176.870 -0.265 0.000 1.002 18 L CA -0.890 53.690 54.840 -0.433 0.000 0.818 18 L CB 1.183 42.797 42.059 -0.743 0.000 1.325 18 L HN -0.093 nan 8.230 nan 0.000 0.418 19 F N 0.585 120.430 119.950 -0.175 0.000 2.467 19 F HA 0.193 4.720 4.527 0.001 0.000 0.362 19 F C 1.407 177.245 175.800 0.063 0.000 1.090 19 F CA -0.024 57.830 58.000 -0.244 0.000 1.202 19 F CB 1.054 39.658 39.000 -0.660 0.000 1.113 19 F HN 0.511 nan 8.300 nan 0.000 0.541 20 T N 1.069 115.835 114.554 0.353 0.000 2.914 20 T HA 0.319 4.669 4.350 0.001 0.000 0.240 20 T C 1.653 176.497 174.700 0.239 0.000 1.025 20 T CA 0.592 62.884 62.100 0.319 0.000 1.198 20 T CB -0.823 68.179 68.868 0.222 0.000 0.892 20 T HN 0.912 nan 8.240 nan 0.000 0.417 21 G N 0.918 109.910 108.800 0.320 0.000 2.596 21 G HA2 -0.281 3.679 3.960 0.001 0.000 0.304 21 G HA3 -0.281 3.679 3.960 0.001 0.000 0.304 21 G C 0.507 175.538 174.900 0.218 0.000 1.189 21 G CA 0.525 45.798 45.100 0.287 0.000 0.986 21 G HN 0.455 nan 8.290 nan 0.000 0.548 22 W N 1.232 122.417 121.300 -0.191 0.000 3.047 22 W HA 0.450 5.110 4.660 0.001 0.000 0.250 22 W C 1.481 177.949 176.519 -0.085 0.000 1.314 22 W CA 0.240 57.496 57.345 -0.147 0.000 1.540 22 W CB -0.711 28.641 29.460 -0.181 0.000 1.127 22 W HN 0.351 nan 8.180 nan 0.000 0.679 23 V N 1.952 121.921 119.914 0.092 0.000 2.617 23 V HA -0.166 3.954 4.120 0.001 0.000 0.304 23 V C 0.413 176.425 176.094 -0.136 0.000 1.040 23 V CA 0.200 62.491 62.300 -0.014 0.000 1.149 23 V CB 0.376 32.114 31.823 -0.141 0.000 0.914 23 V HN -0.158 nan 8.190 nan 0.000 0.487 24 D N 4.489 124.819 120.400 -0.118 0.000 2.608 24 D HA 0.210 4.851 4.640 0.001 0.000 0.224 24 D C -0.153 176.009 176.300 -0.230 0.000 1.123 24 D CA 0.013 53.927 54.000 -0.143 0.000 1.030 24 D CB 0.108 40.856 40.800 -0.086 0.000 1.093 24 D HN 0.302 nan 8.370 nan 0.000 0.497 25 V N 3.558 123.265 119.914 -0.346 0.000 2.583 25 V HA 0.128 4.248 4.120 0.001 0.000 0.287 25 V C 0.799 176.751 176.094 -0.238 0.000 1.051 25 V CA -0.685 61.354 62.300 -0.435 0.000 1.010 25 V CB 1.106 32.468 31.823 -0.768 0.000 0.988 25 V HN 0.335 nan 8.190 nan 0.000 0.478 26 K N 3.860 124.161 120.400 -0.166 0.000 2.295 26 K HA 0.407 4.728 4.320 0.001 0.000 0.270 26 K C -0.409 176.148 176.600 -0.072 0.000 1.011 26 K CA -0.795 55.433 56.287 -0.098 0.000 0.953 26 K CB 0.576 33.043 32.500 -0.054 0.000 0.956 26 K HN 0.347 nan 8.250 nan 0.000 0.477 27 L N 2.129 123.312 121.223 -0.068 0.000 2.485 27 L HA -0.021 4.319 4.340 0.001 0.000 0.275 27 L C 0.166 177.039 176.870 0.004 0.000 1.207 27 L CA 0.718 55.535 54.840 -0.038 0.000 0.855 27 L CB 0.794 42.828 42.059 -0.042 0.000 1.114 27 L HN 0.932 nan 8.230 nan 0.000 0.485 28 S N 3.444 119.164 115.700 0.033 0.000 2.645 28 S HA 0.517 4.988 4.470 0.001 0.000 0.266 28 S C 1.271 175.891 174.600 0.034 0.000 1.258 28 S CA -0.247 57.979 58.200 0.042 0.000 0.990 28 S CB 1.013 64.249 63.200 0.060 0.000 0.967 28 S HN 0.911 nan 8.310 nan 0.000 0.556 29 A N 1.156 123.995 122.820 0.032 0.000 1.917 29 A HA -0.158 4.162 4.320 0.001 0.000 0.219 29 A C 2.148 179.749 177.584 0.028 0.000 1.182 29 A CA 1.937 53.990 52.037 0.026 0.000 0.633 29 A CB -0.945 18.070 19.000 0.025 0.000 0.819 29 A HN 0.912 nan 8.150 nan 0.000 0.448 30 K N -0.705 119.715 120.400 0.033 0.000 2.217 30 K HA -0.070 4.250 4.320 0.001 0.000 0.202 30 K C 1.994 178.617 176.600 0.040 0.000 1.051 30 K CA 1.090 57.398 56.287 0.034 0.000 0.952 30 K CB -0.408 32.113 32.500 0.035 0.000 0.736 30 K HN 0.421 nan 8.250 nan 0.000 0.453 31 G N 0.942 109.771 108.800 0.049 0.000 2.402 31 G HA2 -0.255 3.706 3.960 0.001 0.000 0.216 31 G HA3 -0.255 3.706 3.960 0.001 0.000 0.216 31 G C 1.270 176.196 174.900 0.043 0.000 1.162 31 G CA 0.364 45.501 45.100 0.061 0.000 0.777 31 G HN 0.395 nan 8.290 nan 0.000 0.539 32 Q N -0.140 119.678 119.800 0.029 0.000 2.135 32 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 32 Q C 2.643 178.655 176.000 0.021 0.000 0.981 32 Q CA 1.442 57.257 55.803 0.020 0.000 0.856 32 Q CB -0.178 28.569 28.738 0.015 0.000 0.902 32 Q HN 0.581 nan 8.270 nan 0.000 0.425 33 Q N 0.553 120.366 119.800 0.023 0.000 2.137 33 Q HA -0.116 4.224 4.340 0.001 0.000 0.198 33 Q C 1.773 177.786 176.000 0.022 0.000 0.960 33 Q CA 0.950 56.765 55.803 0.021 0.000 0.847 33 Q CB 0.158 28.908 28.738 0.019 0.000 0.915 33 Q HN 0.418 nan 8.270 nan 0.000 0.448 34 E N 0.777 120.993 120.200 0.026 0.000 2.150 34 E HA -0.162 4.189 4.350 0.001 0.000 0.193 34 E C 1.974 178.591 176.600 0.028 0.000 0.985 34 E CA 0.820 57.236 56.400 0.027 0.000 0.814 34 E CB -0.117 29.602 29.700 0.032 0.000 0.752 34 E HN 0.342 nan 8.360 nan 0.000 0.466 35 A N 1.804 124.641 122.820 0.030 0.000 1.877 35 A HA -0.129 4.191 4.320 0.001 0.000 0.216 35 A C 2.449 180.044 177.584 0.020 0.000 1.186 35 A CA 1.745 53.797 52.037 0.025 0.000 0.620 35 A CB -0.693 18.319 19.000 0.021 0.000 0.822 35 A HN 0.292 nan 8.150 nan 0.000 0.443 36 A N -0.333 122.498 122.820 0.018 0.000 1.902 36 A HA -0.157 4.163 4.320 0.001 0.000 0.217 36 A C 2.185 179.780 177.584 0.018 0.000 1.181 36 A CA 2.193 54.240 52.037 0.017 0.000 0.623 36 A CB -0.427 18.583 19.000 0.017 0.000 0.818 36 A HN 0.472 nan 8.150 nan 0.000 0.443 37 R N 0.268 120.779 120.500 0.019 0.000 2.092 37 R HA 0.044 4.385 4.340 0.001 0.000 0.231 37 R C 2.081 178.394 176.300 0.021 0.000 1.119 37 R CA 1.843 57.954 56.100 0.019 0.000 0.970 37 R CB -0.937 29.373 30.300 0.017 0.000 0.864 37 R HN 0.365 nan 8.270 nan 0.000 0.440 38 A N -0.363 122.470 122.820 0.023 0.000 1.902 38 A HA -0.025 4.295 4.320 0.001 0.000 0.217 38 A C 2.376 179.972 177.584 0.020 0.000 1.181 38 A CA 1.691 53.744 52.037 0.026 0.000 0.623 38 A CB -1.364 17.653 19.000 0.028 0.000 0.818 38 A HN 0.522 nan 8.150 nan 0.000 0.443 39 G N -0.786 108.024 108.800 0.017 0.000 2.421 39 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 39 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 39 G C 1.402 176.314 174.900 0.019 0.000 1.143 39 G CA 0.901 46.009 45.100 0.014 0.000 0.784 39 G HN 0.643 nan 8.290 nan 0.000 0.541 40 E N -0.077 120.136 120.200 0.021 0.000 2.110 40 E HA -0.015 4.336 4.350 0.001 0.000 0.193 40 E C 2.487 179.098 176.600 0.019 0.000 0.988 40 E CA 0.390 56.804 56.400 0.023 0.000 0.804 40 E CB -0.135 29.578 29.700 0.022 0.000 0.745 40 E HN 0.371 nan 8.360 nan 0.000 0.458 41 L N 0.568 121.801 121.223 0.016 0.000 2.056 41 L HA -0.193 4.147 4.340 0.001 0.000 0.207 41 L C 2.365 179.233 176.870 -0.003 0.000 1.078 41 L CA 0.798 55.646 54.840 0.014 0.000 0.749 41 L CB -0.288 41.787 42.059 0.026 0.000 0.901 41 L HN 0.190 nan 8.230 nan 0.000 0.433 42 L N -0.245 120.972 121.223 -0.010 0.000 2.012 42 L HA -0.287 4.054 4.340 0.001 0.000 0.210 42 L C 2.736 179.552 176.870 -0.090 0.000 1.073 42 L CA 1.539 56.350 54.840 -0.049 0.000 0.748 42 L CB -0.534 41.507 42.059 -0.029 0.000 0.891 42 L HN 0.286 nan 8.230 nan 0.000 0.431 43 K N 0.240 120.629 120.400 -0.017 0.000 2.001 43 K HA -0.228 4.092 4.320 0.001 0.000 0.208 43 K C 2.064 178.669 176.600 0.008 0.000 1.048 43 K CA 1.530 57.836 56.287 0.031 0.000 0.932 43 K CB -0.035 32.516 32.500 0.084 0.000 0.715 43 K HN 0.235 nan 8.250 nan 0.000 0.437 44 E N 0.519 120.724 120.200 0.008 0.000 2.049 44 E HA -0.223 4.128 4.350 0.001 0.000 0.198 44 E C 1.260 177.852 176.600 -0.015 0.000 1.007 44 E CA 1.591 57.995 56.400 0.008 0.000 0.809 44 E CB 0.146 29.852 29.700 0.010 0.000 0.749 44 E HN 0.018 nan 8.360 nan 0.000 0.450 45 K N 0.466 120.842 120.400 -0.039 0.000 2.487 45 K HA 0.084 4.404 4.320 0.001 0.000 0.192 45 K C -0.246 176.276 176.600 -0.129 0.000 1.027 45 K CA 0.182 56.437 56.287 -0.054 0.000 1.054 45 K CB 0.250 32.740 32.500 -0.017 0.000 0.824 45 K HN 0.088 nan 8.250 nan 0.000 0.510 46 K N -0.165 120.088 120.400 -0.245 0.000 3.150 46 K HA -0.146 4.174 4.320 0.001 0.000 0.267 46 K C -1.055 175.078 176.600 -0.777 0.000 1.028 46 K CA 0.384 56.325 56.287 -0.576 0.000 0.753 46 K CB -2.049 30.333 32.500 -0.197 0.000 1.288 46 K HN -0.079 nan 8.250 nan 0.000 0.473 47 V N 2.178 121.697 119.914 -0.658 0.000 2.313 47 V HA 0.243 4.363 4.120 0.001 0.000 0.278 47 V C -0.494 175.366 176.094 -0.391 0.000 1.017 47 V CA -0.575 61.496 62.300 -0.382 0.000 0.823 47 V CB 0.428 32.164 31.823 -0.144 0.000 1.010 47 V HN 0.147 nan 8.190 nan 0.000 0.443 48 Y N 5.666 125.982 120.300 0.027 0.000 2.593 48 Y HA 0.474 5.024 4.550 0.000 0.000 0.331 48 Y C -2.215 173.674 175.900 -0.018 0.000 0.986 48 Y CA -3.589 54.515 58.100 0.006 0.000 1.262 48 Y CB 0.494 38.973 38.460 0.032 0.000 1.098 48 Y HN 0.475 nan 8.280 nan 0.000 0.506 49 P HA 0.049 nan 4.420 nan 0.000 0.268 49 P C 0.144 177.409 177.300 -0.058 0.000 1.205 49 P CA 0.139 63.240 63.100 0.002 0.000 0.771 49 P CB 1.205 32.883 31.700 -0.037 0.000 0.858 50 D N 0.492 120.874 120.400 -0.030 0.000 2.366 50 D HA 0.113 4.754 4.640 0.001 0.000 0.205 50 D C 0.207 176.452 176.300 -0.091 0.000 1.022 50 D CA 0.688 54.662 54.000 -0.044 0.000 0.868 50 D CB 0.707 41.529 40.800 0.037 0.000 0.953 50 D HN 0.129 nan 8.370 nan 0.000 0.514 51 V N 0.561 120.423 119.914 -0.086 0.000 3.167 51 V HA 0.452 4.573 4.120 0.001 0.000 0.293 51 V C -2.175 173.836 176.094 -0.138 0.000 1.379 51 V CA -0.952 61.270 62.300 -0.131 0.000 1.019 51 V CB 2.601 34.371 31.823 -0.088 0.000 1.115 51 V HN -0.089 nan 8.190 nan 0.000 0.442 52 L N 5.254 126.330 121.223 -0.245 0.000 2.362 52 L HA 0.815 5.156 4.340 0.001 0.000 0.271 52 L C -1.893 174.746 176.870 -0.385 0.000 1.002 52 L CA -0.137 54.592 54.840 -0.186 0.000 0.818 52 L CB 2.094 44.071 42.059 -0.136 0.000 1.298 52 L HN 0.699 nan 8.230 nan 0.000 0.420 53 Y N 1.973 122.295 120.300 0.037 0.000 2.391 53 Y HA 0.724 5.274 4.550 0.001 0.000 0.341 53 Y C 0.231 176.152 175.900 0.035 0.000 0.965 53 Y CA -0.267 57.876 58.100 0.073 0.000 1.067 53 Y CB 2.381 40.925 38.460 0.140 0.000 1.199 53 Y HN 0.750 nan 8.280 nan 0.000 0.450 54 T N -1.594 113.043 114.554 0.138 0.000 2.865 54 T HA 0.694 5.044 4.350 0.001 0.000 0.294 54 T C -0.092 174.633 174.700 0.042 0.000 1.119 54 T CA -0.808 61.330 62.100 0.063 0.000 1.007 54 T CB 1.308 70.181 68.868 0.009 0.000 1.225 54 T HN 0.600 nan 8.240 nan 0.000 0.515 55 S N 0.332 116.053 115.700 0.034 0.000 2.652 55 S HA 0.411 4.882 4.470 0.001 0.000 0.267 55 S C 0.580 175.182 174.600 0.003 0.000 1.201 55 S CA -0.910 57.306 58.200 0.027 0.000 0.996 55 S CB 0.317 63.622 63.200 0.176 0.000 1.054 55 S HN 0.776 nan 8.310 nan 0.000 0.561 56 K N 0.034 120.418 120.400 -0.026 0.000 2.469 56 K HA 0.314 4.634 4.320 0.001 0.000 0.201 56 K C -0.631 175.918 176.600 -0.085 0.000 1.028 56 K CA 0.031 56.279 56.287 -0.064 0.000 1.170 56 K CB -0.458 31.988 32.500 -0.091 0.000 0.874 56 K HN 0.460 nan 8.250 nan 0.000 0.507 57 L N 0.462 121.670 121.223 -0.024 0.000 2.295 57 L HA 0.169 4.510 4.340 0.001 0.000 0.285 57 L C 1.361 178.212 176.870 -0.032 0.000 1.035 57 L CA -0.410 54.414 54.840 -0.027 0.000 0.806 57 L CB 1.810 43.878 42.059 0.016 0.000 1.214 57 L HN -0.000 nan 8.230 nan 0.000 0.426 58 S N 2.097 117.754 115.700 -0.072 0.000 2.372 58 S HA -0.256 4.214 4.470 0.001 0.000 0.227 58 S C 1.915 176.449 174.600 -0.110 0.000 1.044 58 S CA 2.084 60.233 58.200 -0.084 0.000 1.050 58 S CB -0.362 62.786 63.200 -0.086 0.000 0.901 58 S HN 0.772 nan 8.310 nan 0.000 0.447 59 R N 1.908 122.309 120.500 -0.165 0.000 2.105 59 R HA -0.019 4.321 4.340 0.001 0.000 0.239 59 R C 2.285 178.411 176.300 -0.289 0.000 1.135 59 R CA 1.476 57.408 56.100 -0.280 0.000 0.967 59 R CB -0.695 29.299 30.300 -0.509 0.000 0.861 59 R HN 0.379 nan 8.270 nan 0.000 0.442 60 A N 1.669 124.328 122.820 -0.270 0.000 1.897 60 A HA 0.035 4.355 4.320 0.001 0.000 0.215 60 A C 2.275 179.801 177.584 -0.097 0.000 1.181 60 A CA 0.969 52.886 52.037 -0.200 0.000 0.620 60 A CB -0.330 18.492 19.000 -0.295 0.000 0.821 60 A HN 0.284 nan 8.150 nan 0.000 0.443 61 I N -0.662 119.861 120.570 -0.078 0.000 2.142 61 I HA -0.320 3.850 4.170 0.001 0.000 0.240 61 I C 2.813 178.901 176.117 -0.048 0.000 1.078 61 I CA 1.907 63.175 61.300 -0.053 0.000 1.343 61 I CB -0.430 37.541 38.000 -0.048 0.000 1.046 61 I HN 0.472 nan 8.210 nan 0.000 0.405 62 Q N 0.311 120.078 119.800 -0.055 0.000 2.181 62 Q HA -0.202 4.138 4.340 0.001 0.000 0.205 62 Q C 2.112 178.095 176.000 -0.029 0.000 0.980 62 Q CA 2.047 57.825 55.803 -0.041 0.000 0.862 62 Q CB 0.019 28.730 28.738 -0.044 0.000 0.905 62 Q HN 0.467 nan 8.270 nan 0.000 0.429 63 T N 0.238 114.773 114.554 -0.031 0.000 2.746 63 T HA -0.125 4.225 4.350 0.001 0.000 0.267 63 T C 1.697 176.393 174.700 -0.008 0.000 1.039 63 T CA 1.185 63.282 62.100 -0.005 0.000 1.142 63 T CB -0.293 68.588 68.868 0.022 0.000 0.866 63 T HN 0.464 nan 8.240 nan 0.000 0.444 64 A N 2.028 124.837 122.820 -0.019 0.000 1.877 64 A HA -0.150 4.170 4.320 0.001 0.000 0.216 64 A C 2.134 179.702 177.584 -0.025 0.000 1.186 64 A CA 1.887 53.911 52.037 -0.022 0.000 0.620 64 A CB -0.916 18.067 19.000 -0.028 0.000 0.822 64 A HN 0.621 nan 8.150 nan 0.000 0.443 65 N N -0.223 118.461 118.700 -0.026 0.000 2.069 65 N HA -0.153 4.587 4.740 0.001 0.000 0.191 65 N C 1.681 177.183 175.510 -0.013 0.000 1.031 65 N CA 1.610 54.647 53.050 -0.022 0.000 0.852 65 N CB -0.369 38.106 38.487 -0.020 0.000 1.018 65 N HN 0.502 nan 8.380 nan 0.000 0.423 66 I N 1.159 121.724 120.570 -0.008 0.000 2.226 66 I HA -0.263 3.908 4.170 0.001 0.000 0.245 66 I C 2.511 178.629 176.117 0.002 0.000 1.100 66 I CA 0.887 62.187 61.300 -0.001 0.000 1.374 66 I CB -0.348 37.654 38.000 0.003 0.000 1.057 66 I HN 0.180 nan 8.210 nan 0.000 0.413 67 A N 0.739 123.558 122.820 -0.001 0.000 1.902 67 A HA -0.142 4.179 4.320 0.001 0.000 0.217 67 A C 2.270 179.851 177.584 -0.005 0.000 1.181 67 A CA 1.424 53.462 52.037 0.001 0.000 0.623 67 A CB -0.772 18.228 19.000 0.001 0.000 0.818 67 A HN 0.405 nan 8.150 nan 0.000 0.443 68 L N -0.879 120.333 121.223 -0.020 0.000 2.240 68 L HA -0.094 4.247 4.340 0.001 0.000 0.211 68 L C 2.643 179.504 176.870 -0.015 0.000 1.106 68 L CA 1.058 55.877 54.840 -0.036 0.000 0.793 68 L CB -0.410 41.604 42.059 -0.076 0.000 0.927 68 L HN 0.434 nan 8.230 nan 0.000 0.446 69 E N 0.985 121.184 120.200 -0.002 0.000 2.051 69 E HA -0.217 4.133 4.350 0.001 0.000 0.192 69 E C 1.952 178.566 176.600 0.024 0.000 0.991 69 E CA 1.264 57.672 56.400 0.014 0.000 0.799 69 E CB 0.188 29.896 29.700 0.014 0.000 0.748 69 E HN 0.286 nan 8.360 nan 0.000 0.449 70 K N -0.050 120.362 120.400 0.020 0.000 2.211 70 K HA -0.011 4.309 4.320 0.001 0.000 0.203 70 K C 1.839 178.463 176.600 0.039 0.000 1.050 70 K CA 0.925 57.228 56.287 0.028 0.000 0.945 70 K CB -0.182 32.332 32.500 0.024 0.000 0.732 70 K HN 0.123 nan 8.250 nan 0.000 0.451 71 A N 1.043 123.884 122.820 0.035 0.000 2.178 71 A HA -0.027 4.294 4.320 0.001 0.000 0.211 71 A C -0.340 177.293 177.584 0.081 0.000 1.157 71 A CA 0.330 52.402 52.037 0.058 0.000 0.780 71 A CB 0.063 19.087 19.000 0.040 0.000 0.828 71 A HN 0.296 nan 8.150 nan 0.000 0.476 72 D N -1.128 119.310 120.400 0.062 0.000 2.775 72 D HA -0.126 4.514 4.640 0.001 0.000 0.235 72 D C 0.062 176.419 176.300 0.096 0.000 1.120 72 D CA 0.823 54.878 54.000 0.091 0.000 0.708 72 D CB -1.150 39.716 40.800 0.109 0.000 1.084 72 D HN 0.630 nan 8.370 nan 0.000 0.434 73 R N 0.020 120.498 120.500 -0.037 0.000 2.635 73 R HA 0.117 4.457 4.340 0.001 0.000 0.393 73 R C 1.166 177.219 176.300 -0.412 0.000 1.070 73 R CA -0.669 55.230 56.100 -0.335 0.000 1.118 73 R CB 0.325 30.442 30.300 -0.306 0.000 1.341 73 R HN -0.058 nan 8.270 nan 0.000 0.628 74 L N 1.332 122.467 121.223 -0.147 0.000 2.275 74 L HA -0.058 4.283 4.340 0.001 0.000 0.215 74 L C 1.885 178.734 176.870 -0.034 0.000 1.119 74 L CA 1.417 56.217 54.840 -0.067 0.000 0.790 74 L CB -0.442 41.638 42.059 0.035 0.000 0.919 74 L HN 0.503 nan 8.230 nan 0.000 0.443 75 W N 0.634 121.934 121.300 -0.001 0.000 2.678 75 W HA 0.103 4.764 4.660 0.000 0.000 0.256 75 W C 0.937 177.448 176.519 -0.013 0.000 1.280 75 W CA -0.548 56.792 57.345 -0.008 0.000 1.345 75 W CB -1.237 28.218 29.460 -0.008 0.000 1.118 75 W HN 0.100 nan 8.180 nan 0.000 0.629 76 I N 2.205 122.477 120.570 -0.497 0.000 2.892 76 I HA 0.158 4.328 4.170 0.001 0.000 0.287 76 I C -1.592 174.454 176.117 -0.119 0.000 1.205 76 I CA -1.742 59.302 61.300 -0.426 0.000 1.409 76 I CB -0.338 37.286 38.000 -0.627 0.000 1.367 76 I HN -0.340 nan 8.210 nan 0.000 0.597 77 P HA 0.097 nan 4.420 nan 0.000 0.271 77 P C -0.741 176.471 177.300 -0.146 0.000 1.218 77 P CA -0.145 62.918 63.100 -0.062 0.000 0.780 77 P CB 1.664 33.341 31.700 -0.039 0.000 0.901 78 V N 3.294 123.130 119.914 -0.131 0.000 2.588 78 V HA 0.483 4.603 4.120 0.001 0.000 0.304 78 V C -1.035 174.962 176.094 -0.162 0.000 1.042 78 V CA -0.732 61.466 62.300 -0.170 0.000 0.877 78 V CB 1.554 33.313 31.823 -0.106 0.000 0.996 78 V HN 0.500 nan 8.190 nan 0.000 0.425 79 N N 5.770 124.322 118.700 -0.246 0.000 2.284 79 N HA 0.606 5.346 4.740 0.001 0.000 0.300 79 N C -1.222 174.311 175.510 0.039 0.000 1.047 79 N CA -0.648 52.346 53.050 -0.093 0.000 0.821 79 N CB 2.651 41.068 38.487 -0.117 0.000 1.337 79 N HN 0.677 nan 8.380 nan 0.000 0.482 80 R N 0.205 120.758 120.500 0.088 0.000 2.740 80 R HA 0.647 4.987 4.340 0.001 0.000 0.282 80 R C -0.743 175.576 176.300 0.031 0.000 0.969 80 R CA -0.826 55.309 56.100 0.059 0.000 0.918 80 R CB 2.152 32.463 30.300 0.018 0.000 1.175 80 R HN 0.461 nan 8.270 nan 0.000 0.464 81 S N 1.445 117.076 115.700 -0.116 0.000 2.546 81 S HA 0.190 4.661 4.470 0.001 0.000 0.272 81 S C 0.316 174.789 174.600 -0.211 0.000 1.140 81 S CA -0.949 57.082 58.200 -0.282 0.000 0.920 81 S CB 0.729 63.286 63.200 -1.071 0.000 1.083 81 S HN 0.853 nan 8.310 nan 0.000 0.476 82 W N 5.094 126.336 121.300 -0.095 0.000 2.468 82 W HA -0.024 4.637 4.660 0.001 0.000 0.262 82 W C 0.760 177.205 176.519 -0.125 0.000 1.241 82 W CA 0.416 57.706 57.345 -0.092 0.000 1.232 82 W CB -0.580 28.918 29.460 0.063 0.000 1.124 82 W HN 0.682 nan 8.180 nan 0.000 0.597 83 R N 0.834 120.706 120.500 -1.046 0.000 2.280 83 R HA 0.063 4.404 4.340 0.001 0.000 0.207 83 R C 1.958 177.967 176.300 -0.484 0.000 1.043 83 R CA 0.665 56.137 56.100 -1.046 0.000 1.006 83 R CB -0.190 29.457 30.300 -1.089 0.000 0.885 83 R HN 0.291 nan 8.270 nan 0.000 0.467 84 L N 0.266 121.277 121.223 -0.355 0.000 2.640 84 L HA 0.115 4.456 4.340 0.001 0.000 0.230 84 L C 0.004 176.870 176.870 -0.006 0.000 1.123 84 L CA -0.387 54.368 54.840 -0.140 0.000 0.900 84 L CB -0.090 41.911 42.059 -0.096 0.000 1.146 84 L HN 0.041 nan 8.230 nan 0.000 0.484 85 N N 1.288 119.933 118.700 -0.092 0.000 2.305 85 N HA -0.060 4.681 4.740 0.001 0.000 0.232 85 N C 0.302 175.761 175.510 -0.086 0.000 1.274 85 N CA 0.205 53.141 53.050 -0.190 0.000 0.870 85 N CB 0.311 38.471 38.487 -0.544 0.000 1.105 85 N HN 0.042 nan 8.380 nan 0.000 0.436 86 E N 0.772 120.743 120.200 -0.382 0.000 2.425 86 E HA -0.029 4.322 4.350 0.001 0.000 0.258 86 E C -0.096 176.615 176.600 0.185 0.000 1.151 86 E CA -0.370 55.938 56.400 -0.153 0.000 0.958 86 E CB 0.566 30.090 29.700 -0.293 0.000 0.968 86 E HN 0.263 nan 8.360 nan 0.000 0.451 87 R N 3.120 123.691 120.500 0.118 0.000 2.484 87 R HA -0.061 4.279 4.340 0.001 0.000 0.293 87 R C -0.442 175.904 176.300 0.076 0.000 1.023 87 R CA -0.072 56.067 56.100 0.066 0.000 1.037 87 R CB -0.104 30.130 30.300 -0.110 0.000 0.951 87 R HN 0.686 nan 8.270 nan 0.000 0.418 88 H N 4.126 123.124 119.070 -0.120 0.000 2.848 88 H HA -0.102 4.454 4.556 0.001 0.000 0.341 88 H C -0.365 174.797 175.328 -0.276 0.000 1.060 88 H CA 0.689 56.536 56.048 -0.336 0.000 1.444 88 H CB 0.561 29.848 29.762 -0.792 0.000 1.446 88 H HN 0.594 nan 8.280 nan 0.000 0.583 89 Y N 3.377 123.617 120.300 -0.099 0.000 2.457 89 Y HA 0.108 4.658 4.550 0.001 0.000 0.263 89 Y C 1.643 177.478 175.900 -0.108 0.000 1.164 89 Y CA 0.844 58.871 58.100 -0.121 0.000 1.274 89 Y CB 0.178 38.552 38.460 -0.143 0.000 1.097 89 Y HN 1.076 nan 8.280 nan 0.000 0.523 90 G N 0.607 109.560 108.800 0.255 0.000 2.547 90 G HA2 -0.452 3.508 3.960 0.001 0.000 0.271 90 G HA3 -0.452 3.508 3.960 0.001 0.000 0.271 90 G C 0.724 175.676 174.900 0.087 0.000 1.209 90 G CA 0.435 45.593 45.100 0.097 0.000 0.959 90 G HN 0.308 nan 8.290 nan 0.000 0.563 91 D N -0.403 119.999 120.400 0.004 0.000 2.310 91 D HA 0.067 4.707 4.640 0.001 0.000 0.212 91 D C 2.503 178.842 176.300 0.065 0.000 0.965 91 D CA 0.784 54.816 54.000 0.053 0.000 0.879 91 D CB -0.126 40.699 40.800 0.041 0.000 0.921 91 D HN 0.239 nan 8.370 nan 0.000 0.510 92 L N 0.635 121.855 121.223 -0.005 0.000 2.465 92 L HA 0.080 4.421 4.340 0.001 0.000 0.224 92 L C 0.642 177.525 176.870 0.021 0.000 1.145 92 L CA 0.828 55.641 54.840 -0.046 0.000 0.834 92 L CB -0.704 41.123 42.059 -0.387 0.000 0.944 92 L HN 0.075 nan 8.230 nan 0.000 0.451 93 Q N -0.197 119.644 119.800 0.068 0.000 2.262 93 Q HA 0.330 4.671 4.340 0.001 0.000 0.272 93 Q C 1.126 177.050 176.000 -0.126 0.000 1.076 93 Q CA 0.678 56.531 55.803 0.085 0.000 0.905 93 Q CB 0.125 28.941 28.738 0.129 0.000 1.182 93 Q HN 0.424 nan 8.270 nan 0.000 0.390 94 G N 2.827 111.497 108.800 -0.217 0.000 2.136 94 G HA2 -0.258 3.702 3.960 0.001 0.000 0.242 94 G HA3 -0.258 3.702 3.960 0.001 0.000 0.242 94 G C -0.148 174.342 174.900 -0.682 0.000 0.989 94 G CA -0.184 44.339 45.100 -0.961 0.000 0.682 94 G HN 0.458 nan 8.290 nan 0.000 0.522 95 K N 0.240 120.486 120.400 -0.255 0.000 2.208 95 K HA 0.348 4.669 4.320 0.001 0.000 0.247 95 K C -0.748 175.778 176.600 -0.124 0.000 0.953 95 K CA -0.901 55.330 56.287 -0.094 0.000 0.837 95 K CB 1.479 34.044 32.500 0.109 0.000 1.131 95 K HN 0.156 nan 8.250 nan 0.000 0.431 96 D N 2.201 122.529 120.400 -0.120 0.000 2.383 96 D HA 0.000 4.641 4.640 0.001 0.000 0.252 96 D C 0.436 176.666 176.300 -0.116 0.000 1.166 96 D CA 0.360 54.258 54.000 -0.170 0.000 0.879 96 D CB 0.943 41.669 40.800 -0.123 0.000 1.164 96 D HN 0.388 nan 8.370 nan 0.000 0.462 97 K N 2.645 122.865 120.400 -0.301 0.000 2.147 97 K HA -0.141 4.179 4.320 0.001 0.000 0.205 97 K C 1.791 178.400 176.600 0.015 0.000 1.049 97 K CA 1.059 57.221 56.287 -0.209 0.000 0.936 97 K CB 0.089 32.343 32.500 -0.410 0.000 0.722 97 K HN 0.415 nan 8.250 nan 0.000 0.446 98 A N 1.675 124.449 122.820 -0.076 0.000 1.855 98 A HA -0.175 4.146 4.320 0.001 0.000 0.215 98 A C 1.920 179.467 177.584 -0.063 0.000 1.191 98 A CA 1.369 53.348 52.037 -0.098 0.000 0.613 98 A CB -0.370 18.575 19.000 -0.092 0.000 0.829 98 A HN 0.221 nan 8.150 nan 0.000 0.442 99 E N -0.747 119.440 120.200 -0.021 0.000 2.204 99 E HA -0.102 4.249 4.350 0.001 0.000 0.195 99 E C 1.943 178.587 176.600 0.073 0.000 0.990 99 E CA 1.531 57.934 56.400 0.005 0.000 0.821 99 E CB -0.156 29.544 29.700 0.002 0.000 0.750 99 E HN 0.615 nan 8.360 nan 0.000 0.477 100 T N 0.767 115.447 114.554 0.210 0.000 2.857 100 T HA -0.104 4.247 4.350 0.001 0.000 0.266 100 T C 1.666 176.638 174.700 0.454 0.000 1.048 100 T CA 0.633 63.016 62.100 0.471 0.000 1.139 100 T CB -0.129 69.229 68.868 0.816 0.000 0.874 100 T HN 0.069 nan 8.240 nan 0.000 0.455 101 L N 1.364 122.640 121.223 0.088 0.000 2.056 101 L HA 0.049 4.389 4.340 0.001 0.000 0.207 101 L C 2.093 178.921 176.870 -0.070 0.000 1.078 101 L CA 1.781 56.462 54.840 -0.265 0.000 0.749 101 L CB -0.525 41.073 42.059 -0.768 0.000 0.901 101 L HN 0.061 nan 8.230 nan 0.000 0.433 102 K N -0.509 119.852 120.400 -0.064 0.000 2.097 102 K HA -0.207 4.113 4.320 0.001 0.000 0.205 102 K C 2.172 178.735 176.600 -0.062 0.000 1.050 102 K CA 1.551 57.803 56.287 -0.059 0.000 0.938 102 K CB -0.124 32.340 32.500 -0.060 0.000 0.718 102 K HN 0.309 nan 8.250 nan 0.000 0.442 103 K N -0.026 120.325 120.400 -0.083 0.000 2.103 103 K HA -0.068 4.252 4.320 0.001 0.000 0.204 103 K C 1.401 177.771 176.600 -0.385 0.000 1.052 103 K CA 1.192 57.315 56.287 -0.273 0.000 0.945 103 K CB 0.132 32.379 32.500 -0.422 0.000 0.722 103 K HN -0.010 nan 8.250 nan 0.000 0.443 104 F N -0.051 119.970 119.950 0.117 0.000 2.622 104 F HA 0.310 4.837 4.527 0.001 0.000 0.288 104 F C 0.930 176.764 175.800 0.057 0.000 1.120 104 F CA 0.580 58.646 58.000 0.110 0.000 1.423 104 F CB 0.749 39.859 39.000 0.185 0.000 1.127 104 F HN 0.205 nan 8.300 nan 0.000 0.588 105 G N 0.797 109.707 108.800 0.184 0.000 2.690 105 G HA2 -0.243 3.718 3.960 0.001 0.000 0.686 105 G HA3 -0.243 3.718 3.960 0.001 0.000 0.686 105 G C 0.347 175.320 174.900 0.121 0.000 1.277 105 G CA -0.065 45.092 45.100 0.095 0.000 0.799 105 G HN 0.232 nan 8.290 nan 0.000 0.613 106 E N 0.030 120.265 120.200 0.058 0.000 2.055 106 E HA -0.231 4.119 4.350 0.001 0.000 0.209 106 E C 2.042 178.717 176.600 0.125 0.000 1.036 106 E CA 2.720 59.165 56.400 0.075 0.000 0.849 106 E CB -0.293 29.427 29.700 0.034 0.000 0.767 106 E HN 0.700 nan 8.360 nan 0.000 0.461 107 E N -0.436 119.807 120.200 0.071 0.000 2.023 107 E HA -0.278 4.072 4.350 0.001 0.000 0.196 107 E C 2.100 178.695 176.600 -0.008 0.000 1.003 107 E CA 1.665 58.087 56.400 0.037 0.000 0.809 107 E CB -0.157 29.552 29.700 0.015 0.000 0.755 107 E HN 0.034 nan 8.360 nan 0.000 0.449 108 K N 0.222 120.598 120.400 -0.040 0.000 2.097 108 K HA -0.155 4.166 4.320 0.001 0.000 0.206 108 K C 1.828 178.224 176.600 -0.340 0.000 1.049 108 K CA 1.112 57.243 56.287 -0.259 0.000 0.933 108 K CB -0.573 31.816 32.500 -0.185 0.000 0.717 108 K HN 0.123 nan 8.250 nan 0.000 0.442 109 F N 1.069 120.942 119.950 -0.130 0.000 2.134 109 F HA -0.176 4.352 4.527 0.001 0.000 0.299 109 F C 1.512 177.323 175.800 0.019 0.000 1.097 109 F CA 1.556 59.562 58.000 0.011 0.000 1.264 109 F CB -0.239 38.847 39.000 0.144 0.000 1.001 109 F HN 0.118 nan 8.300 nan 0.000 0.479 110 N N -0.203 118.615 118.700 0.198 0.000 2.244 110 N HA -0.127 4.613 4.740 0.001 0.000 0.183 110 N C 1.840 177.339 175.510 -0.018 0.000 1.016 110 N CA 1.679 54.791 53.050 0.103 0.000 0.866 110 N CB -0.898 37.666 38.487 0.128 0.000 0.980 110 N HN 0.288 nan 8.380 nan 0.000 0.430 111 T N 0.664 115.164 114.554 -0.091 0.000 2.643 111 T HA -0.121 4.229 4.350 0.001 0.000 0.264 111 T C 1.429 176.094 174.700 -0.060 0.000 1.045 111 T CA 1.094 63.122 62.100 -0.121 0.000 1.155 111 T CB -0.368 68.363 68.868 -0.228 0.000 0.863 111 T HN 0.174 nan 8.240 nan 0.000 0.420 112 Y N 1.527 121.723 120.300 -0.173 0.000 2.256 112 Y HA -0.012 4.538 4.550 0.001 0.000 0.288 112 Y C 2.586 178.341 175.900 -0.242 0.000 1.155 112 Y CA 0.417 58.367 58.100 -0.250 0.000 1.203 112 Y CB -0.530 37.721 38.460 -0.349 0.000 0.980 112 Y HN 0.141 nan 8.280 nan 0.000 0.530 113 R N -0.737 119.717 120.500 -0.076 0.000 2.066 113 R HA 0.031 4.371 4.340 0.001 0.000 0.224 113 R C 1.408 177.701 176.300 -0.011 0.000 1.122 113 R CA 0.832 56.898 56.100 -0.057 0.000 0.974 113 R CB 0.155 30.373 30.300 -0.137 0.000 0.871 113 R HN 0.035 nan 8.270 nan 0.000 0.435 114 R N 0.411 120.911 120.500 0.001 0.000 2.572 114 R HA 0.156 4.497 4.340 0.001 0.000 0.370 114 R C -0.091 176.237 176.300 0.045 0.000 1.005 114 R CA 0.005 56.123 56.100 0.031 0.000 1.146 114 R CB 1.104 31.436 30.300 0.052 0.000 1.390 114 R HN 0.125 nan 8.270 nan 0.000 0.553 115 S N -0.592 115.127 115.700 0.032 0.000 2.601 115 S HA 0.153 4.623 4.470 0.001 0.000 0.271 115 S C 0.968 175.628 174.600 0.101 0.000 1.305 115 S CA -0.608 57.630 58.200 0.063 0.000 1.022 115 S CB 0.913 64.136 63.200 0.037 0.000 0.940 115 S HN 0.172 nan 8.310 nan 0.000 0.525 116 F N 1.976 121.912 119.950 -0.023 0.000 2.186 116 F HA -0.004 4.524 4.527 0.001 0.000 0.299 116 F C 1.283 177.063 175.800 -0.033 0.000 1.090 116 F CA 1.838 59.822 58.000 -0.027 0.000 1.307 116 F CB -0.102 38.887 39.000 -0.019 0.000 1.019 116 F HN 0.777 nan 8.300 nan 0.000 0.489 117 D N -1.370 119.007 120.400 -0.038 0.000 2.540 117 D HA 0.166 4.806 4.640 0.001 0.000 0.229 117 D C -0.636 175.611 176.300 -0.089 0.000 1.250 117 D CA 0.202 54.114 54.000 -0.146 0.000 0.817 117 D CB -0.532 40.239 40.800 -0.049 0.000 1.060 117 D HN 0.012 nan 8.370 nan 0.000 0.508 118 V N 2.775 122.659 119.914 -0.050 0.000 2.328 118 V HA 0.438 4.558 4.120 0.001 0.000 0.278 118 V C -2.135 173.934 176.094 -0.041 0.000 1.021 118 V CA -1.395 60.894 62.300 -0.018 0.000 0.838 118 V CB 1.479 33.323 31.823 0.035 0.000 0.999 118 V HN 0.084 nan 8.190 nan 0.000 0.447 119 P HA 0.461 nan 4.420 nan 0.000 0.278 119 P C -2.833 174.284 177.300 -0.306 0.000 1.266 119 P CA -2.116 60.864 63.100 -0.201 0.000 0.807 119 P CB 0.957 32.526 31.700 -0.217 0.000 1.094 120 P HA 0.263 nan 4.420 nan 0.000 0.274 120 P C -2.334 174.580 177.300 -0.644 0.000 1.260 120 P CA -1.074 61.487 63.100 -0.898 0.000 0.793 120 P CB -1.195 30.168 31.700 -0.562 0.000 1.048 121 P HA 0.152 nan 4.420 nan 0.000 0.272 121 P C -2.273 174.894 177.300 -0.221 0.000 1.223 121 P CA -1.104 61.807 63.100 -0.314 0.000 0.784 121 P CB -0.790 30.790 31.700 -0.201 0.000 0.923 122 P HA 0.165 nan 4.420 nan 0.000 0.274 122 P C -0.391 176.862 177.300 -0.079 0.000 1.231 122 P CA 0.080 63.093 63.100 -0.146 0.000 0.790 122 P CB 0.824 32.437 31.700 -0.146 0.000 0.951 123 I N 1.159 121.697 120.570 -0.053 0.000 2.577 123 I HA 0.202 4.373 4.170 0.001 0.000 0.300 123 I C 0.253 176.370 176.117 0.000 0.000 0.990 123 I CA -0.529 60.786 61.300 0.025 0.000 1.283 123 I CB 0.980 39.056 38.000 0.127 0.000 1.411 123 I HN 0.277 nan 8.210 nan 0.000 0.515 124 D N 4.280 124.696 120.400 0.026 0.000 2.302 124 D HA 0.321 4.962 4.640 0.001 0.000 0.248 124 D C 0.883 177.193 176.300 0.016 0.000 1.094 124 D CA 0.161 54.167 54.000 0.011 0.000 0.897 124 D CB 1.837 42.649 40.800 0.020 0.000 1.200 124 D HN 0.608 nan 8.370 nan 0.000 0.429 125 A N 2.307 125.125 122.820 -0.004 0.000 2.076 125 A HA -0.138 4.183 4.320 0.001 0.000 0.220 125 A C 2.069 179.657 177.584 0.007 0.000 1.160 125 A CA 1.368 53.403 52.037 -0.003 0.000 0.653 125 A CB -0.312 18.677 19.000 -0.019 0.000 0.801 125 A HN 0.499 nan 8.150 nan 0.000 0.455 126 S N -0.625 115.080 115.700 0.007 0.000 2.470 126 S HA 0.060 4.531 4.470 0.001 0.000 0.225 126 S C 1.177 175.777 174.600 -0.000 0.000 1.006 126 S CA 0.481 58.682 58.200 0.002 0.000 0.934 126 S CB -0.227 62.974 63.200 0.001 0.000 0.778 126 S HN 0.600 nan 8.310 nan 0.000 0.517 127 S N 2.860 118.572 115.700 0.022 0.000 2.558 127 S HA 0.038 4.508 4.470 0.001 0.000 0.293 127 S C -1.489 173.082 174.600 -0.049 0.000 1.292 127 S CA -1.042 57.174 58.200 0.026 0.000 1.063 127 S CB 0.720 63.991 63.200 0.117 0.000 0.831 127 S HN 0.192 nan 8.310 nan 0.000 0.499 128 P HA 0.034 nan 4.420 nan 0.000 0.239 128 P C 0.116 177.145 177.300 -0.452 0.000 1.184 128 P CA 0.685 63.574 63.100 -0.351 0.000 0.760 128 P CB -0.098 31.311 31.700 -0.487 0.000 0.884 129 F N -0.575 119.445 119.950 0.117 0.000 2.639 129 F HA 0.249 4.776 4.527 0.001 0.000 0.302 129 F C 1.304 177.173 175.800 0.116 0.000 1.097 129 F CA -0.504 57.582 58.000 0.143 0.000 1.294 129 F CB -0.124 38.986 39.000 0.184 0.000 1.027 129 F HN -0.180 nan 8.300 nan 0.000 0.550 130 S N 0.180 115.998 115.700 0.198 0.000 2.499 130 S HA 0.274 4.745 4.470 0.001 0.000 0.279 130 S C 0.803 175.502 174.600 0.165 0.000 1.219 130 S CA -0.401 57.901 58.200 0.170 0.000 1.062 130 S CB 1.100 64.361 63.200 0.102 0.000 0.978 130 S HN 0.189 nan 8.310 nan 0.000 0.489 131 Q N 2.379 122.309 119.800 0.216 0.000 2.320 131 Q HA 0.233 4.574 4.340 0.001 0.000 0.201 131 Q C 0.128 176.253 176.000 0.208 0.000 0.910 131 Q CA 0.207 56.171 55.803 0.268 0.000 0.946 131 Q CB -0.025 28.999 28.738 0.476 0.000 1.062 131 Q HN 0.639 nan 8.270 nan 0.000 0.503 132 K N 0.335 120.798 120.400 0.105 0.000 2.447 132 K HA 0.196 4.517 4.320 0.001 0.000 0.281 132 K C 0.617 177.249 176.600 0.054 0.000 1.031 132 K CA 0.995 57.309 56.287 0.044 0.000 1.019 132 K CB -0.141 32.352 32.500 -0.011 0.000 0.918 132 K HN 0.345 nan 8.250 nan 0.000 0.476 133 G N 3.150 111.982 108.800 0.054 0.000 2.176 133 G HA2 -0.214 3.746 3.960 0.001 0.000 0.253 133 G HA3 -0.214 3.746 3.960 0.001 0.000 0.253 133 G C -0.458 174.469 174.900 0.046 0.000 0.979 133 G CA 0.142 45.260 45.100 0.031 0.000 0.641 133 G HN 0.733 nan 8.290 nan 0.000 0.530 134 D N 0.155 120.626 120.400 0.119 0.000 2.414 134 D HA 0.337 4.977 4.640 0.001 0.000 0.242 134 D C 1.352 177.652 176.300 -0.000 0.000 1.129 134 D CA 0.201 54.255 54.000 0.090 0.000 0.885 134 D CB 0.906 41.819 40.800 0.187 0.000 1.198 134 D HN 0.439 nan 8.370 nan 0.000 0.437 135 E N 2.292 122.448 120.200 -0.073 0.000 2.118 135 E HA -0.261 4.090 4.350 0.001 0.000 0.195 135 E C 1.531 178.012 176.600 -0.198 0.000 0.992 135 E CA 0.892 57.215 56.400 -0.128 0.000 0.804 135 E CB 0.163 29.801 29.700 -0.103 0.000 0.741 135 E HN 0.452 nan 8.360 nan 0.000 0.458 136 R N -0.685 119.625 120.500 -0.316 0.000 2.357 136 R HA -0.123 4.217 4.340 0.001 0.000 0.202 136 R C 0.355 176.339 176.300 -0.528 0.000 1.047 136 R CA 1.030 56.858 56.100 -0.452 0.000 1.034 136 R CB -0.125 29.814 30.300 -0.602 0.000 0.875 136 R HN 0.276 nan 8.270 nan 0.000 0.473 137 Y N 1.004 121.279 120.300 -0.041 0.000 2.588 137 Y HA 0.211 4.761 4.550 0.001 0.000 0.247 137 Y C 1.443 177.278 175.900 -0.109 0.000 1.157 137 Y CA -0.884 57.182 58.100 -0.056 0.000 1.215 137 Y CB 0.573 39.005 38.460 -0.046 0.000 1.245 137 Y HN 0.089 nan 8.280 nan 0.000 0.534 138 K N -0.648 119.687 120.400 -0.108 0.000 2.360 138 K HA -0.168 4.153 4.320 0.001 0.000 0.201 138 K C 0.222 176.624 176.600 -0.329 0.000 1.046 138 K CA 1.751 57.879 56.287 -0.265 0.000 0.945 138 K CB -0.389 31.862 32.500 -0.416 0.000 0.750 138 K HN 0.245 nan 8.250 nan 0.000 0.464 139 Y N 1.013 121.340 120.300 0.045 0.000 2.485 139 Y HA 0.241 4.791 4.550 0.001 0.000 0.260 139 Y C 0.262 176.197 175.900 0.058 0.000 1.173 139 Y CA -0.793 57.336 58.100 0.048 0.000 1.252 139 Y CB 0.629 39.122 38.460 0.055 0.000 1.123 139 Y HN -0.190 nan 8.280 nan 0.000 0.524 140 V N 0.424 120.418 119.914 0.134 0.000 2.612 140 V HA 0.100 4.220 4.120 0.001 0.000 0.301 140 V C -0.020 176.073 176.094 -0.002 0.000 1.046 140 V CA -1.392 60.947 62.300 0.064 0.000 0.946 140 V CB 1.480 33.235 31.823 -0.113 0.000 1.003 140 V HN 0.009 nan 8.190 nan 0.000 0.459 141 D N 5.185 125.590 120.400 0.008 0.000 2.479 141 D HA 0.023 4.664 4.640 0.001 0.000 0.257 141 D C -1.532 174.718 176.300 -0.083 0.000 1.230 141 D CA -1.115 52.877 54.000 -0.013 0.000 0.912 141 D CB 1.380 42.188 40.800 0.013 0.000 1.130 141 D HN 0.228 nan 8.370 nan 0.000 0.515 142 P HA -0.142 nan 4.420 nan 0.000 0.217 142 P C 0.865 178.091 177.300 -0.123 0.000 1.148 142 P CA 0.924 63.963 63.100 -0.101 0.000 0.828 142 P CB 0.159 31.819 31.700 -0.066 0.000 0.783 143 N N -0.813 117.832 118.700 -0.091 0.000 2.309 143 N HA -0.087 4.653 4.740 0.001 0.000 0.182 143 N C 1.632 177.076 175.510 -0.111 0.000 1.018 143 N CA 0.834 53.831 53.050 -0.088 0.000 0.876 143 N CB -0.521 37.935 38.487 -0.051 0.000 0.972 143 N HN 0.086 nan 8.380 nan 0.000 0.434 144 V N 1.245 121.082 119.914 -0.127 0.000 3.052 144 V HA 0.037 4.157 4.120 0.001 0.000 0.254 144 V C 0.305 176.235 176.094 -0.273 0.000 1.100 144 V CA 0.269 62.491 62.300 -0.129 0.000 1.112 144 V CB -0.103 31.705 31.823 -0.025 0.000 0.738 144 V HN 0.032 nan 8.190 nan 0.000 0.469 145 L N 3.774 124.750 121.223 -0.410 0.000 2.477 145 L HA 0.278 4.619 4.340 0.001 0.000 0.272 145 L C -1.666 174.917 176.870 -0.480 0.000 1.157 145 L CA -1.734 52.776 54.840 -0.549 0.000 0.889 145 L CB -0.128 41.634 42.059 -0.495 0.000 1.158 145 L HN 0.232 nan 8.230 nan 0.000 0.473 146 P HA 0.094 nan 4.420 nan 0.000 0.271 146 P C -0.302 176.436 177.300 -0.936 0.000 1.218 146 P CA -0.200 62.512 63.100 -0.647 0.000 0.780 146 P CB 0.998 32.326 31.700 -0.620 0.000 0.901 147 E N -0.466 119.267 120.200 -0.779 0.000 2.538 147 E HA 0.165 4.516 4.350 0.001 0.000 0.207 147 E C 0.128 176.264 176.600 -0.773 0.000 1.002 147 E CA 0.015 55.948 56.400 -0.779 0.000 0.952 147 E CB 0.728 30.200 29.700 -0.380 0.000 1.031 147 E HN 0.507 nan 8.360 nan 0.000 0.476 148 T N -0.054 114.017 114.554 -0.805 0.000 3.013 148 T HA 0.148 4.498 4.350 0.001 0.000 0.359 148 T C -2.026 172.453 174.700 -0.369 0.000 1.845 148 T CA -0.636 61.210 62.100 -0.424 0.000 1.075 148 T CB 1.340 70.034 68.868 -0.290 0.000 1.727 148 T HN 0.023 nan 8.240 nan 0.000 0.503 149 E N 0.635 120.667 120.200 -0.280 0.000 2.433 149 E HA 0.667 5.018 4.350 0.001 0.000 0.278 149 E C -1.155 175.284 176.600 -0.268 0.000 0.976 149 E CA -1.071 55.178 56.400 -0.251 0.000 0.793 149 E CB 2.223 31.808 29.700 -0.192 0.000 1.311 149 E HN 0.757 nan 8.360 nan 0.000 0.460 150 S N 0.109 115.660 115.700 -0.249 0.000 2.677 150 S HA 0.331 4.802 4.470 0.001 0.000 0.304 150 S C 0.505 174.938 174.600 -0.280 0.000 1.108 150 S CA -0.748 57.293 58.200 -0.265 0.000 0.944 150 S CB 1.402 64.444 63.200 -0.264 0.000 1.127 150 S HN 0.549 nan 8.310 nan 0.000 0.511 151 L N 1.415 122.466 121.223 -0.287 0.000 2.131 151 L HA 0.110 4.451 4.340 0.001 0.000 0.210 151 L C 2.498 179.105 176.870 -0.438 0.000 1.092 151 L CA 2.349 57.036 54.840 -0.255 0.000 0.759 151 L CB -1.304 40.692 42.059 -0.105 0.000 0.903 151 L HN 0.945 nan 8.230 nan 0.000 0.435 152 A N -0.695 121.607 122.820 -0.863 0.000 1.877 152 A HA -0.180 4.140 4.320 0.001 0.000 0.216 152 A C 2.118 179.477 177.584 -0.374 0.000 1.186 152 A CA 1.934 53.395 52.037 -0.960 0.000 0.620 152 A CB -0.868 17.528 19.000 -1.006 0.000 0.822 152 A HN 0.396 nan 8.150 nan 0.000 0.443 153 L N -0.389 120.658 121.223 -0.293 0.000 2.046 153 L HA -0.134 4.207 4.340 0.001 0.000 0.208 153 L C 2.618 179.424 176.870 -0.106 0.000 1.077 153 L CA 1.365 56.106 54.840 -0.165 0.000 0.747 153 L CB -0.871 41.093 42.059 -0.159 0.000 0.896 153 L HN 0.209 nan 8.230 nan 0.000 0.432 154 V N -0.298 119.548 119.914 -0.114 0.000 2.255 154 V HA -0.313 3.807 4.120 0.001 0.000 0.247 154 V C 2.395 178.449 176.094 -0.066 0.000 1.051 154 V CA 2.002 64.269 62.300 -0.055 0.000 1.018 154 V CB -0.403 31.393 31.823 -0.044 0.000 0.641 154 V HN 0.339 nan 8.190 nan 0.000 0.445 155 I N 0.043 120.566 120.570 -0.077 0.000 2.335 155 I HA -0.242 3.929 4.170 0.001 0.000 0.251 155 I C 2.221 178.303 176.117 -0.060 0.000 1.129 155 I CA 1.450 62.716 61.300 -0.056 0.000 1.402 155 I CB -0.532 37.474 38.000 0.010 0.000 1.069 155 I HN 0.327 nan 8.210 nan 0.000 0.424 156 D N 1.142 121.509 120.400 -0.054 0.000 2.097 156 D HA -0.179 4.462 4.640 0.001 0.000 0.195 156 D C 2.194 178.477 176.300 -0.029 0.000 0.989 156 D CA 1.348 55.329 54.000 -0.032 0.000 0.827 156 D CB -0.190 40.593 40.800 -0.028 0.000 0.966 156 D HN 0.396 nan 8.370 nan 0.000 0.456 157 R N 0.462 120.939 120.500 -0.037 0.000 2.299 157 R HA 0.156 4.496 4.340 0.001 0.000 0.197 157 R C 2.010 178.191 176.300 -0.198 0.000 0.971 157 R CA 0.379 56.434 56.100 -0.075 0.000 1.030 157 R CB -0.946 29.352 30.300 -0.003 0.000 0.932 157 R HN 0.232 nan 8.270 nan 0.000 0.477 158 L N -0.252 120.882 121.223 -0.148 0.000 2.168 158 L HA 0.197 4.538 4.340 0.001 0.000 0.203 158 L C 1.810 178.644 176.870 -0.060 0.000 1.078 158 L CA 0.781 55.533 54.840 -0.146 0.000 0.780 158 L CB -0.072 41.909 42.059 -0.129 0.000 0.939 158 L HN 0.188 nan 8.230 nan 0.000 0.451 159 L N 0.384 121.558 121.223 -0.082 0.000 2.043 159 L HA -0.198 4.142 4.340 0.001 0.000 0.212 159 L C -0.344 176.550 176.870 0.039 0.000 1.075 159 L CA 1.581 56.385 54.840 -0.061 0.000 0.752 159 L CB -1.936 40.036 42.059 -0.145 0.000 0.891 159 L HN 0.280 nan 8.230 nan 0.000 0.432 160 P HA -0.221 nan 4.420 nan 0.000 0.218 160 P C 1.299 178.620 177.300 0.035 0.000 1.148 160 P CA 1.378 64.495 63.100 0.028 0.000 0.822 160 P CB -0.047 31.675 31.700 0.037 0.000 0.784 161 Y N -1.086 119.171 120.300 -0.073 0.000 2.220 161 Y HA -0.145 4.406 4.550 0.001 0.000 0.291 161 Y C 2.382 178.232 175.900 -0.084 0.000 1.129 161 Y CA 1.284 59.328 58.100 -0.094 0.000 1.161 161 Y CB -0.732 37.640 38.460 -0.147 0.000 0.997 161 Y HN 0.018 nan 8.280 nan 0.000 0.522 162 W N 1.218 122.442 121.300 -0.127 0.000 2.355 162 W HA -0.251 4.410 4.660 0.001 0.000 0.309 162 W C 1.764 178.143 176.519 -0.233 0.000 1.206 162 W CA 2.084 59.299 57.345 -0.217 0.000 1.284 162 W CB -0.438 28.900 29.460 -0.203 0.000 1.145 162 W HN 0.213 nan 8.180 nan 0.000 0.502 163 Q N 0.100 119.800 119.800 -0.168 0.000 2.096 163 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 163 Q C 1.649 177.478 176.000 -0.286 0.000 0.982 163 Q CA 2.396 58.053 55.803 -0.243 0.000 0.850 163 Q CB -0.190 28.509 28.738 -0.064 0.000 0.901 163 Q HN 0.207 nan 8.270 nan 0.000 0.422 164 D N -1.502 118.743 120.400 -0.257 0.000 2.490 164 D HA -0.005 4.635 4.640 0.001 0.000 0.244 164 D C 1.830 177.941 176.300 -0.315 0.000 0.979 164 D CA 0.547 54.405 54.000 -0.237 0.000 0.924 164 D CB 0.210 40.916 40.800 -0.157 0.000 1.075 164 D HN 0.019 nan 8.370 nan 0.000 0.488 165 V N 1.104 120.738 119.914 -0.468 0.000 2.326 165 V HA -0.020 4.101 4.120 0.001 0.000 0.238 165 V C 2.467 178.232 176.094 -0.548 0.000 1.038 165 V CA 0.714 62.686 62.300 -0.547 0.000 1.032 165 V CB -0.447 30.811 31.823 -0.941 0.000 0.675 165 V HN 0.078 nan 8.190 nan 0.000 0.467 166 I N 1.116 121.214 120.570 -0.786 0.000 2.226 166 I HA -0.219 3.952 4.170 0.001 0.000 0.245 166 I C 2.717 178.457 176.117 -0.627 0.000 1.100 166 I CA 1.545 62.372 61.300 -0.788 0.000 1.374 166 I CB -0.649 36.929 38.000 -0.704 0.000 1.057 166 I HN 0.312 nan 8.210 nan 0.000 0.413 167 A N 0.884 123.246 122.820 -0.763 0.000 1.978 167 A HA -0.268 4.052 4.320 0.001 0.000 0.220 167 A C 2.379 179.732 177.584 -0.385 0.000 1.170 167 A CA 1.934 53.551 52.037 -0.699 0.000 0.636 167 A CB -0.524 18.047 19.000 -0.715 0.000 0.810 167 A HN 0.385 nan 8.150 nan 0.000 0.448 168 K N -0.375 119.845 120.400 -0.301 0.000 2.009 168 K HA -0.213 4.107 4.320 0.001 0.000 0.210 168 K C 1.449 177.973 176.600 -0.127 0.000 1.049 168 K CA 1.821 58.000 56.287 -0.180 0.000 0.929 168 K CB -0.217 32.198 32.500 -0.141 0.000 0.714 168 K HN 0.359 nan 8.250 nan 0.000 0.440 169 D N 0.491 120.829 120.400 -0.104 0.000 2.117 169 D HA -0.150 4.490 4.640 0.001 0.000 0.197 169 D C 1.902 178.171 176.300 -0.051 0.000 0.987 169 D CA 0.792 54.774 54.000 -0.030 0.000 0.829 169 D CB -0.045 40.802 40.800 0.077 0.000 0.961 169 D HN 0.133 nan 8.370 nan 0.000 0.460 170 L N 0.353 121.504 121.223 -0.120 0.000 2.056 170 L HA -0.071 4.270 4.340 0.001 0.000 0.207 170 L C 2.401 179.220 176.870 -0.084 0.000 1.078 170 L CA 1.046 55.824 54.840 -0.103 0.000 0.749 170 L CB -1.158 40.790 42.059 -0.185 0.000 0.901 170 L HN 0.110 nan 8.230 nan 0.000 0.433 171 L N -1.293 119.859 121.223 -0.118 0.000 2.551 171 L HA -0.065 4.276 4.340 0.001 0.000 0.228 171 L C 1.930 178.768 176.870 -0.053 0.000 1.153 171 L CA 0.257 55.046 54.840 -0.085 0.000 0.851 171 L CB -0.272 41.722 42.059 -0.109 0.000 0.959 171 L HN 0.119 nan 8.230 nan 0.000 0.451 172 S N -0.508 115.165 115.700 -0.045 0.000 2.575 172 S HA 0.209 4.679 4.470 0.001 0.000 0.215 172 S C 1.447 176.044 174.600 -0.005 0.000 0.966 172 S CA 0.610 58.796 58.200 -0.023 0.000 0.911 172 S CB 0.540 63.729 63.200 -0.018 0.000 0.780 172 S HN 0.601 nan 8.310 nan 0.000 0.514 173 G N 1.937 110.734 108.800 -0.005 0.000 2.132 173 G HA2 -0.202 3.758 3.960 0.001 0.000 0.234 173 G HA3 -0.202 3.758 3.960 0.001 0.000 0.234 173 G C -0.237 174.680 174.900 0.028 0.000 0.989 173 G CA -0.301 44.807 45.100 0.013 0.000 0.676 173 G HN 0.299 nan 8.290 nan 0.000 0.522 174 K N 1.148 121.564 120.400 0.025 0.000 2.205 174 K HA 0.494 4.814 4.320 0.001 0.000 0.279 174 K C 0.302 176.932 176.600 0.050 0.000 1.027 174 K CA -0.237 56.075 56.287 0.042 0.000 0.932 174 K CB 1.100 33.626 32.500 0.043 0.000 1.032 174 K HN 0.106 nan 8.250 nan 0.000 0.466 175 T N 2.314 116.904 114.554 0.061 0.000 2.737 175 T HA 0.195 4.545 4.350 0.001 0.000 0.296 175 T C 0.169 174.912 174.700 0.071 0.000 0.922 175 T CA -0.419 61.721 62.100 0.066 0.000 1.079 175 T CB 0.374 69.285 68.868 0.073 0.000 0.892 175 T HN 0.116 nan 8.240 nan 0.000 0.514 176 V N 5.625 125.594 119.914 0.092 0.000 2.472 176 V HA 0.497 4.618 4.120 0.001 0.000 0.290 176 V C 0.085 176.260 176.094 0.134 0.000 1.037 176 V CA -0.857 61.530 62.300 0.145 0.000 0.908 176 V CB 1.588 33.522 31.823 0.185 0.000 0.985 176 V HN 0.862 nan 8.190 nan 0.000 0.454 177 M N 6.364 126.045 119.600 0.135 0.000 2.311 177 M HA 0.646 5.127 4.480 0.001 0.000 0.325 177 M C -1.596 174.798 176.300 0.157 0.000 1.061 177 M CA -0.311 55.050 55.300 0.101 0.000 0.957 177 M CB 1.322 33.945 32.600 0.039 0.000 1.646 177 M HN 0.528 nan 8.290 nan 0.000 0.434 178 I N 4.241 124.892 120.570 0.137 0.000 2.433 178 I HA 0.592 4.762 4.170 0.001 0.000 0.292 178 I C -0.452 175.711 176.117 0.077 0.000 1.001 178 I CA -0.853 60.537 61.300 0.150 0.000 1.119 178 I CB 2.059 40.139 38.000 0.133 0.000 1.289 178 I HN 0.846 nan 8.210 nan 0.000 0.438 179 A N 5.288 128.142 122.820 0.058 0.000 2.293 179 A HA 0.879 5.200 4.320 0.001 0.000 0.312 179 A C -0.223 177.339 177.584 -0.037 0.000 1.309 179 A CA -0.160 51.880 52.037 0.005 0.000 0.839 179 A CB 0.789 19.784 19.000 -0.008 0.000 1.155 179 A HN 0.878 nan 8.150 nan 0.000 0.501 180 A N 2.367 125.146 122.820 -0.068 0.000 4.069 180 A HA 0.920 5.241 4.320 0.001 0.000 0.188 180 A C -0.228 177.177 177.584 -0.298 0.000 0.718 180 A CA -0.459 51.500 52.037 -0.131 0.000 0.753 180 A CB 0.683 19.716 19.000 0.055 0.000 1.566 180 A HN 0.811 nan 8.150 nan 0.000 0.836 181 H N -1.945 117.177 119.070 0.086 0.000 2.869 181 H HA 0.434 4.990 4.556 0.001 0.000 0.342 181 H C 1.357 176.685 175.328 0.000 0.000 1.250 181 H CA -0.290 55.792 56.048 0.056 0.000 1.217 181 H CB 1.247 31.098 29.762 0.149 0.000 1.917 181 H HN 0.772 nan 8.280 nan 0.000 0.586 182 G N 0.318 109.188 108.800 0.118 0.000 2.459 182 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 182 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 182 G C 1.193 176.143 174.900 0.084 0.000 1.183 182 G CA 0.691 45.834 45.100 0.072 0.000 0.776 182 G HN 0.565 nan 8.290 nan 0.000 0.552 183 N N 0.844 119.601 118.700 0.096 0.000 2.106 183 N HA -0.137 4.604 4.740 0.001 0.000 0.188 183 N C 2.737 178.277 175.510 0.049 0.000 1.029 183 N CA 1.785 54.871 53.050 0.059 0.000 0.848 183 N CB -0.318 38.188 38.487 0.030 0.000 1.007 183 N HN 0.461 nan 8.380 nan 0.000 0.423 184 S N 1.252 116.996 115.700 0.073 0.000 2.382 184 S HA -0.037 4.433 4.470 0.001 0.000 0.228 184 S C 2.166 176.770 174.600 0.006 0.000 1.027 184 S CA 0.711 58.936 58.200 0.042 0.000 0.991 184 S CB -0.625 62.623 63.200 0.079 0.000 0.823 184 S HN 0.217 nan 8.310 nan 0.000 0.469 185 L N 0.370 121.609 121.223 0.027 0.000 2.179 185 L HA 0.135 4.476 4.340 0.001 0.000 0.208 185 L C 3.168 180.034 176.870 -0.007 0.000 1.096 185 L CA 0.781 55.620 54.840 -0.002 0.000 0.779 185 L CB -0.336 41.739 42.059 0.025 0.000 0.922 185 L HN 0.248 nan 8.230 nan 0.000 0.443 186 R N 0.008 120.522 120.500 0.024 0.000 2.073 186 R HA -0.073 4.267 4.340 0.001 0.000 0.229 186 R C 2.335 178.646 176.300 0.019 0.000 1.120 186 R CA 1.238 57.359 56.100 0.036 0.000 0.967 186 R CB -0.554 29.780 30.300 0.056 0.000 0.862 186 R HN 0.395 nan 8.270 nan 0.000 0.436 187 G N 1.374 110.181 108.800 0.012 0.000 2.440 187 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 187 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 187 G C 1.326 176.190 174.900 -0.060 0.000 1.154 187 G CA 0.433 45.538 45.100 0.007 0.000 0.767 187 G HN 0.191 nan 8.290 nan 0.000 0.552 188 L N 0.796 121.936 121.223 -0.138 0.000 2.056 188 L HA 0.045 4.386 4.340 0.001 0.000 0.207 188 L C 2.893 179.590 176.870 -0.288 0.000 1.078 188 L CA 1.327 55.991 54.840 -0.293 0.000 0.749 188 L CB -0.452 41.379 42.059 -0.379 0.000 0.901 188 L HN 0.079 nan 8.230 nan 0.000 0.433 189 V N -0.061 119.746 119.914 -0.179 0.000 2.407 189 V HA -0.295 3.825 4.120 0.001 0.000 0.248 189 V C 2.629 178.678 176.094 -0.075 0.000 1.055 189 V CA 1.987 64.218 62.300 -0.115 0.000 1.049 189 V CB -0.793 31.069 31.823 0.066 0.000 0.662 189 V HN 0.528 nan 8.190 nan 0.000 0.455 190 K N -0.082 120.294 120.400 -0.041 0.000 2.032 190 K HA -0.293 4.027 4.320 0.001 0.000 0.209 190 K C 2.253 178.812 176.600 -0.068 0.000 1.048 190 K CA 2.264 58.533 56.287 -0.029 0.000 0.927 190 K CB -0.289 32.221 32.500 0.017 0.000 0.712 190 K HN 0.658 nan 8.250 nan 0.000 0.441 191 H N 0.244 119.224 119.070 -0.150 0.000 2.357 191 H HA -0.025 4.531 4.556 0.001 0.000 0.301 191 H C 1.895 177.104 175.328 -0.199 0.000 1.082 191 H CA 1.841 57.784 56.048 -0.176 0.000 1.342 191 H CB -0.028 29.584 29.762 -0.250 0.000 1.389 191 H HN 0.145 nan 8.280 nan 0.000 0.511 192 L N -0.087 120.954 121.223 -0.303 0.000 2.093 192 L HA -0.082 4.258 4.340 0.001 0.000 0.208 192 L C 1.929 178.686 176.870 -0.187 0.000 1.085 192 L CA 1.568 56.219 54.840 -0.314 0.000 0.755 192 L CB -0.163 41.587 42.059 -0.515 0.000 0.904 192 L HN 0.435 nan 8.230 nan 0.000 0.435 193 E N -0.635 119.495 120.200 -0.117 0.000 2.452 193 E HA 0.109 4.460 4.350 0.001 0.000 0.197 193 E C 0.955 177.513 176.600 -0.071 0.000 1.022 193 E CA 0.470 56.846 56.400 -0.039 0.000 0.890 193 E CB 0.479 30.202 29.700 0.038 0.000 0.918 193 E HN 0.443 nan 8.360 nan 0.000 0.496 194 G N 2.338 111.065 108.800 -0.121 0.000 2.248 194 G HA2 -0.268 3.693 3.960 0.001 0.000 0.263 194 G HA3 -0.268 3.693 3.960 0.001 0.000 0.263 194 G C -0.008 174.840 174.900 -0.086 0.000 1.082 194 G CA -0.150 44.881 45.100 -0.115 0.000 0.863 194 G HN 0.161 nan 8.290 nan 0.000 0.495 195 I N 1.598 122.118 120.570 -0.082 0.000 2.474 195 I HA 0.322 4.493 4.170 0.001 0.000 0.287 195 I C 1.462 177.505 176.117 -0.123 0.000 1.048 195 I CA 0.048 61.302 61.300 -0.077 0.000 1.383 195 I CB 1.286 39.256 38.000 -0.051 0.000 1.412 195 I HN 0.468 nan 8.210 nan 0.000 0.531 196 S N 3.119 118.744 115.700 -0.126 0.000 2.572 196 S HA 0.029 4.500 4.470 0.001 0.000 0.279 196 S C 0.668 175.092 174.600 -0.295 0.000 1.341 196 S CA -0.638 57.458 58.200 -0.174 0.000 1.043 196 S CB 0.867 63.993 63.200 -0.125 0.000 0.887 196 S HN 0.591 nan 8.310 nan 0.000 0.516 197 D N 2.061 122.199 120.400 -0.436 0.000 2.315 197 D HA -0.061 4.580 4.640 0.001 0.000 0.211 197 D C 1.819 177.853 176.300 -0.444 0.000 0.977 197 D CA 1.710 55.217 54.000 -0.822 0.000 0.894 197 D CB -0.419 39.975 40.800 -0.676 0.000 0.910 197 D HN 0.721 nan 8.370 nan 0.000 0.490 198 A N 0.049 122.727 122.820 -0.236 0.000 2.044 198 A HA -0.011 4.310 4.320 0.001 0.000 0.213 198 A C 1.384 178.922 177.584 -0.077 0.000 1.169 198 A CA 0.580 52.547 52.037 -0.117 0.000 0.724 198 A CB 0.326 19.278 19.000 -0.080 0.000 0.840 198 A HN -0.040 nan 8.150 nan 0.000 0.463 199 D N -0.738 119.610 120.400 -0.086 0.000 2.367 199 D HA 0.057 4.698 4.640 0.001 0.000 0.207 199 D C 1.379 177.661 176.300 -0.030 0.000 1.034 199 D CA 0.060 54.032 54.000 -0.046 0.000 0.861 199 D CB 0.089 40.865 40.800 -0.041 0.000 0.943 199 D HN 0.343 nan 8.370 nan 0.000 0.515 200 I N 1.478 122.019 120.570 -0.048 0.000 2.493 200 I HA -0.112 4.058 4.170 0.001 0.000 0.254 200 I C 1.990 178.129 176.117 0.036 0.000 1.160 200 I CA 0.585 61.883 61.300 -0.004 0.000 1.445 200 I CB -0.226 37.773 38.000 -0.002 0.000 1.086 200 I HN -0.079 nan 8.210 nan 0.000 0.433 201 A N -0.060 122.783 122.820 0.038 0.000 2.076 201 A HA -0.219 4.101 4.320 0.001 0.000 0.220 201 A C 2.267 179.879 177.584 0.047 0.000 1.160 201 A CA 1.624 53.694 52.037 0.056 0.000 0.653 201 A CB -0.584 18.449 19.000 0.055 0.000 0.801 201 A HN 0.496 nan 8.150 nan 0.000 0.455 202 K N -1.257 119.164 120.400 0.034 0.000 2.243 202 K HA 0.126 4.447 4.320 0.001 0.000 0.201 202 K C 0.214 176.837 176.600 0.039 0.000 1.051 202 K CA -0.100 56.207 56.287 0.033 0.000 0.970 202 K CB -0.192 32.322 32.500 0.022 0.000 0.755 202 K HN 0.413 nan 8.250 nan 0.000 0.465 203 L N 2.543 123.792 121.223 0.044 0.000 2.477 203 L HA 0.049 4.389 4.340 0.001 0.000 0.272 203 L C -0.514 176.395 176.870 0.064 0.000 1.157 203 L CA 0.188 55.061 54.840 0.056 0.000 0.889 203 L CB 0.164 42.259 42.059 0.060 0.000 1.158 203 L HN 0.001 nan 8.230 nan 0.000 0.473 204 N N 4.970 123.710 118.700 0.067 0.000 2.372 204 N HA 0.458 5.199 4.740 0.001 0.000 0.285 204 N C -1.313 174.248 175.510 0.086 0.000 1.008 204 N CA -0.471 52.616 53.050 0.061 0.000 0.880 204 N CB 1.063 39.572 38.487 0.036 0.000 1.239 204 N HN 0.565 nan 8.380 nan 0.000 0.484 205 I N 4.151 124.777 120.570 0.094 0.000 2.312 205 I HA 0.344 4.515 4.170 0.001 0.000 0.290 205 I C -2.007 174.153 176.117 0.073 0.000 1.008 205 I CA -2.188 59.202 61.300 0.150 0.000 1.226 205 I CB 1.563 39.657 38.000 0.155 0.000 1.371 205 I HN 0.396 nan 8.210 nan 0.000 0.468 206 P HA 0.003 nan 4.420 nan 0.000 0.265 206 P C -0.105 177.190 177.300 -0.008 0.000 1.193 206 P CA -0.026 63.033 63.100 -0.068 0.000 0.765 206 P CB 0.337 31.884 31.700 -0.255 0.000 0.823 207 T N -0.376 114.165 114.554 -0.022 0.000 2.913 207 T HA 0.398 4.748 4.350 0.001 0.000 0.297 207 T C 1.228 175.930 174.700 0.003 0.000 1.029 207 T CA 0.092 62.182 62.100 -0.017 0.000 1.104 207 T CB 0.343 69.199 68.868 -0.020 0.000 0.964 207 T HN 0.789 nan 8.240 nan 0.000 0.532 208 G N 1.855 110.666 108.800 0.019 0.000 2.168 208 G HA2 -0.210 3.750 3.960 0.001 0.000 0.257 208 G HA3 -0.210 3.750 3.960 0.001 0.000 0.257 208 G C 0.040 174.962 174.900 0.037 0.000 0.997 208 G CA 0.400 45.517 45.100 0.029 0.000 0.708 208 G HN 0.963 nan 8.290 nan 0.000 0.520 209 I N 0.362 120.968 120.570 0.061 0.000 2.447 209 I HA 0.300 4.471 4.170 0.001 0.000 0.287 209 I C -2.449 173.773 176.117 0.174 0.000 1.023 209 I CA -2.517 58.844 61.300 0.101 0.000 1.083 209 I CB 2.428 40.470 38.000 0.071 0.000 1.245 209 I HN -0.207 nan 8.210 nan 0.000 0.434 210 P HA 0.134 nan 4.420 nan 0.000 0.268 210 P C -0.845 176.481 177.300 0.043 0.000 1.204 210 P CA -0.039 63.105 63.100 0.072 0.000 0.768 210 P CB 0.686 32.407 31.700 0.036 0.000 0.842 211 L N 4.547 125.710 121.223 -0.100 0.000 2.298 211 L HA 0.394 4.734 4.340 0.001 0.000 0.284 211 L C -0.901 175.752 176.870 -0.361 0.000 1.013 211 L CA -0.904 53.668 54.840 -0.447 0.000 0.824 211 L CB 1.250 42.988 42.059 -0.534 0.000 1.221 211 L HN 0.050 nan 8.230 nan 0.000 0.418 212 V N 5.457 125.020 119.914 -0.585 0.000 2.394 212 V HA 0.362 4.483 4.120 0.001 0.000 0.282 212 V C -0.511 175.148 176.094 -0.725 0.000 1.031 212 V CA -0.243 61.701 62.300 -0.594 0.000 0.881 212 V CB 1.516 32.881 31.823 -0.764 0.000 0.982 212 V HN 0.454 nan 8.190 nan 0.000 0.451 213 F N 2.680 122.420 119.950 -0.350 0.000 2.427 213 F HA 0.432 4.959 4.527 0.000 0.000 0.348 213 F C 0.661 176.383 175.800 -0.130 0.000 1.125 213 F CA -0.508 57.351 58.000 -0.235 0.000 0.989 213 F CB 1.459 40.381 39.000 -0.131 0.000 1.165 213 F HN 0.468 nan 8.300 nan 0.000 0.442 214 E N 5.157 125.403 120.200 0.078 0.000 2.194 214 E HA 0.416 4.766 4.350 0.001 0.000 0.284 214 E C -0.796 175.886 176.600 0.138 0.000 1.035 214 E CA -0.335 56.129 56.400 0.106 0.000 0.836 214 E CB 1.247 31.018 29.700 0.117 0.000 1.070 214 E HN 0.494 nan 8.360 nan 0.000 0.401 215 L N 2.801 124.098 121.223 0.122 0.000 2.330 215 L HA 0.352 4.692 4.340 0.001 0.000 0.271 215 L C 0.233 177.149 176.870 0.077 0.000 1.013 215 L CA -1.133 53.773 54.840 0.111 0.000 0.816 215 L CB 1.159 43.291 42.059 0.120 0.000 1.287 215 L HN 0.559 nan 8.230 nan 0.000 0.435 216 D N -0.070 120.369 120.400 0.066 0.000 2.506 216 D HA 0.006 4.646 4.640 0.001 0.000 0.272 216 D C 0.839 177.160 176.300 0.034 0.000 1.214 216 D CA -0.561 53.467 54.000 0.046 0.000 1.067 216 D CB 0.354 41.178 40.800 0.041 0.000 1.117 216 D HN 0.610 nan 8.370 nan 0.000 0.578 217 E N -0.139 120.073 120.200 0.022 0.000 2.448 217 E HA -0.250 4.100 4.350 0.001 0.000 0.203 217 E C -0.022 176.582 176.600 0.007 0.000 1.046 217 E CA 0.868 57.273 56.400 0.008 0.000 0.871 217 E CB -0.485 29.217 29.700 0.005 0.000 0.790 217 E HN 0.389 nan 8.360 nan 0.000 0.545 218 N N 0.611 119.324 118.700 0.022 0.000 2.203 218 N HA 0.164 4.904 4.740 0.001 0.000 0.207 218 N C 0.291 175.839 175.510 0.062 0.000 1.130 218 N CA 0.087 53.156 53.050 0.031 0.000 0.861 218 N CB 0.515 39.022 38.487 0.032 0.000 1.005 218 N HN 0.153 nan 8.380 nan 0.000 0.507 219 L N -0.411 120.852 121.223 0.066 0.000 3.865 219 L HA -0.262 4.079 4.340 0.001 0.000 0.408 219 L C -0.343 176.620 176.870 0.156 0.000 1.209 219 L CA 1.043 55.964 54.840 0.134 0.000 0.940 219 L CB -1.297 40.866 42.059 0.174 0.000 1.971 219 L HN 0.052 nan 8.230 nan 0.000 0.899 220 K N 0.139 120.593 120.400 0.090 0.000 2.259 220 K HA 0.534 4.854 4.320 0.001 0.000 0.252 220 K C -2.324 174.320 176.600 0.073 0.000 0.936 220 K CA -1.946 54.375 56.287 0.057 0.000 0.810 220 K CB 1.714 34.233 32.500 0.031 0.000 1.143 220 K HN -0.313 nan 8.250 nan 0.000 0.427 221 P HA -0.080 nan 4.420 nan 0.000 0.260 221 P C 0.380 177.734 177.300 0.091 0.000 1.172 221 P CA 0.564 63.746 63.100 0.136 0.000 0.760 221 P CB 0.452 32.257 31.700 0.176 0.000 0.773 222 S N 3.011 118.766 115.700 0.091 0.000 2.517 222 S HA 0.088 4.559 4.470 0.001 0.000 0.214 222 S C 0.410 175.049 174.600 0.065 0.000 0.991 222 S CA 0.063 58.304 58.200 0.068 0.000 0.906 222 S CB -0.387 62.852 63.200 0.066 0.000 0.789 222 S HN 0.550 nan 8.310 nan 0.000 0.513 223 K N 0.102 120.548 120.400 0.076 0.000 2.587 223 K HA 0.476 4.797 4.320 0.001 0.000 0.276 223 K C -3.558 173.079 176.600 0.061 0.000 0.956 223 K CA -1.830 54.498 56.287 0.068 0.000 0.857 223 K CB 0.360 32.910 32.500 0.082 0.000 1.431 223 K HN -0.166 nan 8.250 nan 0.000 0.420 224 P HA -0.061 nan 4.420 nan 0.000 0.267 224 P C 0.001 177.253 177.300 -0.079 0.000 1.200 224 P CA 0.014 63.110 63.100 -0.007 0.000 0.772 224 P CB 0.670 32.370 31.700 0.001 0.000 0.855 225 S N 2.226 117.720 115.700 -0.343 0.000 2.580 225 S HA 0.231 4.701 4.470 0.001 0.000 0.261 225 S C -0.295 174.082 174.600 -0.372 0.000 1.366 225 S CA 0.112 57.852 58.200 -0.767 0.000 0.996 225 S CB -0.428 61.805 63.200 -1.612 0.000 0.902 225 S HN 0.579 nan 8.310 nan 0.000 0.566 226 Y N -3.425 116.605 120.300 -0.451 0.000 2.436 226 Y HA 0.614 5.165 4.550 0.000 0.000 0.327 226 Y C -1.478 174.276 175.900 -0.243 0.000 1.138 226 Y CA -1.741 56.213 58.100 -0.244 0.000 1.042 226 Y CB -0.221 38.163 38.460 -0.127 0.000 1.302 226 Y HN 0.593 nan 8.280 nan 0.000 0.439 227 Y N 2.831 123.163 120.300 0.054 0.000 2.326 227 Y HA 0.305 4.855 4.550 0.001 0.000 0.333 227 Y C 1.336 177.298 175.900 0.104 0.000 1.240 227 Y CA -0.409 57.705 58.100 0.022 0.000 1.365 227 Y CB 1.091 39.550 38.460 -0.000 0.000 1.289 227 Y HN 0.779 nan 8.280 nan 0.000 0.548 228 L N 0.770 122.136 121.223 0.238 0.000 2.478 228 L HA -0.023 4.317 4.340 0.001 0.000 0.223 228 L C 0.172 177.108 176.870 0.110 0.000 1.140 228 L CA 0.974 55.912 54.840 0.163 0.000 0.842 228 L CB 0.061 42.183 42.059 0.105 0.000 0.953 228 L HN 0.591 nan 8.230 nan 0.000 0.452 229 D N -0.932 119.535 120.400 0.111 0.000 2.412 229 D HA 0.195 4.835 4.640 0.001 0.000 0.276 229 D C -1.838 174.487 176.300 0.041 0.000 1.196 229 D CA -1.903 52.128 54.000 0.051 0.000 0.905 229 D CB 1.329 42.142 40.800 0.022 0.000 1.081 229 D HN -0.167 nan 8.370 nan 0.000 0.502 230 P HA -0.138 nan 4.420 nan 0.000 0.216 230 P C 0.862 178.156 177.300 -0.011 0.000 1.150 230 P CA 1.161 64.292 63.100 0.051 0.000 0.843 230 P CB 0.655 32.383 31.700 0.046 0.000 0.787 231 E N -0.485 119.705 120.200 -0.017 0.000 2.046 231 E HA -0.052 4.299 4.350 0.001 0.000 0.190 231 E C 2.181 178.750 176.600 -0.052 0.000 0.982 231 E CA 1.325 57.707 56.400 -0.030 0.000 0.800 231 E CB -1.199 28.489 29.700 -0.019 0.000 0.756 231 E HN 0.098 nan 8.360 nan 0.000 0.449 232 A N 0.751 123.539 122.820 -0.054 0.000 2.019 232 A HA -0.068 4.253 4.320 0.001 0.000 0.219 232 A C 2.246 179.753 177.584 -0.128 0.000 1.164 232 A CA 1.772 53.768 52.037 -0.069 0.000 0.644 232 A CB -0.581 18.389 19.000 -0.050 0.000 0.805 232 A HN 0.268 nan 8.150 nan 0.000 0.449 233 A N -0.760 121.942 122.820 -0.196 0.000 1.935 233 A HA 0.582 4.902 4.320 0.001 0.000 0.214 233 A C 1.533 178.941 177.584 -0.294 0.000 1.178 233 A CA 1.097 52.896 52.037 -0.395 0.000 0.640 233 A CB -0.567 17.973 19.000 -0.767 0.000 0.825 233 A HN 0.903 nan 8.150 nan 0.000 0.447 234 A N 0.000 122.722 122.820 -0.164 0.000 2.254 234 A HA 0.000 4.320 4.320 0.001 0.000 0.244 234 A CA 0.000 51.981 52.037 -0.092 0.000 0.836 234 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486