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 2v4y_1_C DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRMAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGMNRV VGDHMGMLAT VMNGLAMRDA LHRAYVNARL DATA SEQUENCE MSAIPLNGVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFTAD PAKDPTATMY EQLTYSEVLE KELKVMDLAA DATA SEQUENCE FTLARDHKLP IRVFNMNKPG ALRRVVMGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.571 177.584 -0.022 0.000 1.274 5 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 5 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 6 K N 1.227 121.608 120.400 -0.031 0.000 2.358 6 K HA 0.589 4.913 4.320 0.007 0.000 0.260 6 K C -2.914 173.656 176.600 -0.051 0.000 0.956 6 K CA -1.868 54.398 56.287 -0.034 0.000 0.834 6 K CB 1.256 33.736 32.500 -0.033 0.000 1.102 6 K HN 0.405 nan 8.250 nan 0.000 0.431 7 P HA 0.004 nan 4.420 nan 0.000 0.267 7 P C 0.914 178.150 177.300 -0.107 0.000 1.205 7 P CA -0.355 62.712 63.100 -0.056 0.000 0.765 7 P CB 0.508 32.206 31.700 -0.005 0.000 0.828 8 V N 0.302 120.069 119.914 -0.244 0.000 3.630 8 V HA 0.145 4.269 4.120 0.007 0.000 0.273 8 V C -0.246 175.582 176.094 -0.443 0.000 1.248 8 V CA 0.396 62.471 62.300 -0.376 0.000 1.170 8 V CB -1.844 29.665 31.823 -0.524 0.000 0.899 8 V HN 0.346 nan 8.190 nan 0.000 0.457 9 Y N 0.628 120.921 120.300 -0.012 0.000 2.373 9 Y HA 0.461 5.015 4.550 0.007 0.000 0.336 9 Y C 1.136 177.034 175.900 -0.003 0.000 0.979 9 Y CA -1.098 56.999 58.100 -0.006 0.000 1.080 9 Y CB 2.304 40.758 38.460 -0.011 0.000 1.190 9 Y HN 0.008 nan 8.280 nan 0.000 0.446 10 K N 1.631 122.128 120.400 0.162 0.000 2.262 10 K HA 0.190 4.514 4.320 0.007 0.000 0.200 10 K C 0.385 177.031 176.600 0.078 0.000 1.049 10 K CA 0.439 56.781 56.287 0.091 0.000 0.979 10 K CB 0.891 33.429 32.500 0.063 0.000 0.773 10 K HN 0.505 nan 8.250 nan 0.000 0.474 11 R N 1.544 122.093 120.500 0.081 0.000 2.515 11 R HA 0.362 4.706 4.340 0.007 0.000 0.291 11 R C -1.364 174.937 176.300 0.002 0.000 1.046 11 R CA -0.725 55.400 56.100 0.042 0.000 0.914 11 R CB 1.213 31.536 30.300 0.039 0.000 1.191 11 R HN 0.345 nan 8.270 nan 0.000 0.435 12 I N 0.991 121.550 120.570 -0.019 0.000 2.846 12 I HA 0.572 4.746 4.170 0.007 0.000 0.307 12 I C -1.485 174.609 176.117 -0.038 0.000 1.053 12 I CA -1.272 59.980 61.300 -0.081 0.000 1.050 12 I CB 2.229 40.166 38.000 -0.106 0.000 1.239 12 I HN 0.543 nan 8.210 nan 0.000 0.439 13 L N 4.970 126.165 121.223 -0.046 0.000 2.318 13 L HA 0.487 4.831 4.340 0.007 0.000 0.277 13 L C -1.047 175.827 176.870 0.007 0.000 1.008 13 L CA -0.841 53.993 54.840 -0.009 0.000 0.846 13 L CB 1.358 43.414 42.059 -0.005 0.000 1.220 13 L HN 0.677 nan 8.230 nan 0.000 0.423 14 L N 5.794 127.035 121.223 0.029 0.000 2.313 14 L HA 0.359 4.703 4.340 0.007 0.000 0.282 14 L C -0.348 176.560 176.870 0.064 0.000 1.092 14 L CA 0.341 55.223 54.840 0.069 0.000 0.831 14 L CB 0.434 42.541 42.059 0.080 0.000 1.159 14 L HN 0.462 nan 8.230 nan 0.000 0.442 15 K N 7.011 127.455 120.400 0.074 0.000 2.293 15 K HA 0.401 4.725 4.320 0.007 0.000 0.267 15 K C -1.468 175.156 176.600 0.039 0.000 1.010 15 K CA -0.416 55.900 56.287 0.049 0.000 0.875 15 K CB 0.533 33.059 32.500 0.043 0.000 1.106 15 K HN 0.732 nan 8.250 nan 0.000 0.450 16 L N 1.945 123.186 121.223 0.030 0.000 2.334 16 L HA 0.328 4.672 4.340 0.007 0.000 0.275 16 L C 0.659 177.536 176.870 0.012 0.000 1.036 16 L CA -0.852 53.997 54.840 0.015 0.000 0.807 16 L CB 1.717 43.790 42.059 0.023 0.000 1.231 16 L HN 0.568 nan 8.230 nan 0.000 0.438 17 S N 0.698 116.398 115.700 -0.000 0.000 2.584 17 S HA 0.280 4.754 4.470 0.007 0.000 0.273 17 S C 1.237 175.848 174.600 0.018 0.000 1.311 17 S CA -0.009 58.197 58.200 0.010 0.000 1.034 17 S CB 1.522 64.722 63.200 -0.001 0.000 0.939 17 S HN 0.786 nan 8.310 nan 0.000 0.513 18 G N 2.973 111.791 108.800 0.031 0.000 2.469 18 G HA2 -0.220 3.744 3.960 0.007 0.000 0.219 18 G HA3 -0.220 3.744 3.960 0.007 0.000 0.219 18 G C 1.034 175.953 174.900 0.032 0.000 1.150 18 G CA 1.145 46.269 45.100 0.039 0.000 0.763 18 G HN 0.814 nan 8.290 nan 0.000 0.561 19 E N 0.609 120.825 120.200 0.026 0.000 2.209 19 E HA 0.010 4.364 4.350 0.007 0.000 0.196 19 E C 2.701 179.304 176.600 0.006 0.000 0.993 19 E CA 0.872 57.283 56.400 0.019 0.000 0.819 19 E CB -0.352 29.356 29.700 0.014 0.000 0.745 19 E HN 0.420 nan 8.360 nan 0.000 0.477 20 A N 0.314 123.135 122.820 0.002 0.000 2.084 20 A HA -0.170 4.154 4.320 0.007 0.000 0.221 20 A C 1.795 179.378 177.584 -0.001 0.000 1.161 20 A CA 1.136 53.170 52.037 -0.005 0.000 0.653 20 A CB -0.409 18.587 19.000 -0.007 0.000 0.802 20 A HN 0.256 nan 8.150 nan 0.000 0.457 21 L N -1.255 119.970 121.223 0.003 0.000 2.640 21 L HA 0.120 4.464 4.340 0.007 0.000 0.230 21 L C 0.728 177.588 176.870 -0.017 0.000 1.123 21 L CA -0.316 54.523 54.840 -0.001 0.000 0.900 21 L CB -0.232 41.832 42.059 0.009 0.000 1.146 21 L HN 0.388 nan 8.230 nan 0.000 0.484 22 Q N 0.592 120.381 119.800 -0.019 0.000 2.395 22 Q HA 0.189 4.533 4.340 0.007 0.000 0.271 22 Q C 0.737 176.693 176.000 -0.074 0.000 1.026 22 Q CA 0.284 56.059 55.803 -0.047 0.000 0.900 22 Q CB 1.299 30.022 28.738 -0.025 0.000 1.266 22 Q HN 0.291 nan 8.270 nan 0.000 0.430 23 G N 0.341 109.060 108.800 -0.135 0.000 2.582 23 G HA2 0.039 4.003 3.960 0.007 0.000 0.232 23 G HA3 0.039 4.003 3.960 0.007 0.000 0.232 23 G C 0.542 175.374 174.900 -0.114 0.000 1.458 23 G CA -0.146 44.876 45.100 -0.129 0.000 1.062 23 G HN 0.605 nan 8.290 nan 0.000 0.566 24 T N 0.871 115.361 114.554 -0.107 0.000 2.857 24 T HA -0.057 4.296 4.350 0.007 0.000 0.266 24 T C 2.088 176.743 174.700 -0.076 0.000 1.048 24 T CA 1.566 63.623 62.100 -0.071 0.000 1.139 24 T CB -0.148 68.689 68.868 -0.051 0.000 0.874 24 T HN 0.642 nan 8.240 nan 0.000 0.455 25 E N 1.503 121.611 120.200 -0.153 0.000 2.510 25 E HA 0.022 4.376 4.350 0.007 0.000 0.202 25 E C 1.512 178.114 176.600 0.003 0.000 1.072 25 E CA 0.655 56.984 56.400 -0.118 0.000 0.883 25 E CB -0.853 28.645 29.700 -0.338 0.000 0.818 25 E HN 0.543 nan 8.360 nan 0.000 0.548 26 G N 1.287 110.057 108.800 -0.050 0.000 2.160 26 G HA2 -0.272 3.692 3.960 0.007 0.000 0.251 26 G HA3 -0.272 3.692 3.960 0.007 0.000 0.251 26 G C -0.062 174.940 174.900 0.170 0.000 1.008 26 G CA 0.689 45.822 45.100 0.055 0.000 0.724 26 G HN 0.512 nan 8.290 nan 0.000 0.514 27 F N -3.657 116.293 119.950 0.001 0.000 2.773 27 F HA 0.722 5.253 4.527 0.006 0.000 0.314 27 F C 0.746 176.553 175.800 0.011 0.000 1.160 27 F CA -0.247 57.755 58.000 0.004 0.000 0.920 27 F CB 0.695 39.697 39.000 0.002 0.000 1.323 27 F HN 1.694 nan 8.300 nan 0.000 0.457 28 G N 0.964 109.902 108.800 0.230 0.000 2.598 28 G HA2 -0.103 3.861 3.960 0.007 0.000 0.244 28 G HA3 -0.103 3.861 3.960 0.007 0.000 0.244 28 G C -1.414 173.486 174.900 -0.000 0.000 1.302 28 G CA -0.266 44.902 45.100 0.114 0.000 0.903 28 G HN 1.142 nan 8.290 nan 0.000 0.575 29 I N 0.798 121.355 120.570 -0.022 0.000 2.439 29 I HA 0.348 4.522 4.170 0.007 0.000 0.285 29 I C -0.914 175.172 176.117 -0.051 0.000 1.021 29 I CA -0.557 60.730 61.300 -0.023 0.000 1.091 29 I CB 1.928 39.932 38.000 0.007 0.000 1.242 29 I HN 0.568 nan 8.210 nan 0.000 0.439 30 D N 5.010 125.375 120.400 -0.059 0.000 2.313 30 D HA 0.412 5.056 4.640 0.007 0.000 0.239 30 D C 0.992 177.273 176.300 -0.031 0.000 1.142 30 D CA -0.167 53.797 54.000 -0.059 0.000 0.847 30 D CB 1.911 42.669 40.800 -0.069 0.000 1.082 30 D HN 0.616 nan 8.370 nan 0.000 0.480 31 A N 3.250 126.055 122.820 -0.025 0.000 1.892 31 A HA -0.227 4.097 4.320 0.007 0.000 0.218 31 A C 2.105 179.684 177.584 -0.008 0.000 1.188 31 A CA 2.333 54.362 52.037 -0.012 0.000 0.631 31 A CB -0.781 18.214 19.000 -0.009 0.000 0.822 31 A HN 0.647 nan 8.150 nan 0.000 0.447 32 S N -0.435 115.259 115.700 -0.011 0.000 2.371 32 S HA -0.009 4.465 4.470 0.007 0.000 0.224 32 S C 1.828 176.426 174.600 -0.002 0.000 1.029 32 S CA 0.962 59.159 58.200 -0.005 0.000 0.978 32 S CB -0.438 62.758 63.200 -0.006 0.000 0.833 32 S HN 0.400 nan 8.310 nan 0.000 0.466 33 I N 1.257 121.822 120.570 -0.009 0.000 2.614 33 I HA -0.003 4.171 4.170 0.007 0.000 0.258 33 I C 1.976 178.094 176.117 0.002 0.000 1.189 33 I CA 0.834 62.132 61.300 -0.005 0.000 1.462 33 I CB -0.511 37.480 38.000 -0.014 0.000 1.092 33 I HN 0.315 nan 8.210 nan 0.000 0.442 34 L N 0.360 121.583 121.223 -0.000 0.000 2.145 34 L HA -0.051 4.293 4.340 0.007 0.000 0.201 34 L C 2.011 178.886 176.870 0.008 0.000 1.075 34 L CA 1.639 56.482 54.840 0.005 0.000 0.773 34 L CB -0.661 41.399 42.059 0.002 0.000 0.936 34 L HN 0.055 nan 8.230 nan 0.000 0.451 35 D N -0.355 120.049 120.400 0.007 0.000 2.218 35 D HA -0.201 4.443 4.640 0.007 0.000 0.204 35 D C 2.159 178.468 176.300 0.016 0.000 0.976 35 D CA 0.814 54.820 54.000 0.010 0.000 0.853 35 D CB -0.013 40.792 40.800 0.010 0.000 0.939 35 D HN 0.352 nan 8.370 nan 0.000 0.481 36 R N 0.209 120.718 120.500 0.016 0.000 2.066 36 R HA -0.071 4.273 4.340 0.007 0.000 0.232 36 R C 2.248 178.564 176.300 0.027 0.000 1.131 36 R CA 0.911 57.024 56.100 0.022 0.000 0.955 36 R CB -0.236 30.076 30.300 0.020 0.000 0.851 36 R HN 0.076 nan 8.270 nan 0.000 0.432 37 M N 0.191 119.806 119.600 0.026 0.000 2.213 37 M HA -0.079 4.405 4.480 0.007 0.000 0.263 37 M C 2.142 178.459 176.300 0.029 0.000 1.062 37 M CA 1.760 57.080 55.300 0.033 0.000 1.105 37 M CB 0.027 32.645 32.600 0.030 0.000 1.385 37 M HN 0.344 nan 8.290 nan 0.000 0.417 38 A N -0.531 122.300 122.820 0.019 0.000 1.933 38 A HA -0.188 4.136 4.320 0.007 0.000 0.218 38 A C 2.043 179.637 177.584 0.017 0.000 1.175 38 A CA 1.335 53.379 52.037 0.011 0.000 0.628 38 A CB -0.567 18.435 19.000 0.003 0.000 0.814 38 A HN 0.491 nan 8.150 nan 0.000 0.444 39 Q N -0.131 119.684 119.800 0.024 0.000 2.079 39 Q HA -0.168 4.176 4.340 0.007 0.000 0.200 39 Q C 1.896 177.914 176.000 0.030 0.000 0.974 39 Q CA 1.674 57.495 55.803 0.029 0.000 0.840 39 Q CB -0.403 28.354 28.738 0.031 0.000 0.898 39 Q HN 0.821 nan 8.270 nan 0.000 0.430 40 E N 0.313 120.534 120.200 0.034 0.000 2.118 40 E HA -0.161 4.193 4.350 0.007 0.000 0.195 40 E C 2.060 178.680 176.600 0.034 0.000 0.992 40 E CA 0.911 57.335 56.400 0.040 0.000 0.804 40 E CB -0.160 29.575 29.700 0.057 0.000 0.741 40 E HN 0.344 nan 8.360 nan 0.000 0.458 41 I N 1.014 121.603 120.570 0.031 0.000 2.353 41 I HA -0.214 3.960 4.170 0.007 0.000 0.248 41 I C 2.561 178.688 176.117 0.016 0.000 1.119 41 I CA 0.821 62.135 61.300 0.024 0.000 1.417 41 I CB -0.150 37.861 38.000 0.018 0.000 1.078 41 I HN 0.006 nan 8.210 nan 0.000 0.421 42 K N 1.358 121.768 120.400 0.017 0.000 2.103 42 K HA -0.228 4.096 4.320 0.007 0.000 0.207 42 K C 1.870 178.482 176.600 0.019 0.000 1.048 42 K CA 1.583 57.881 56.287 0.019 0.000 0.930 42 K CB 0.047 32.565 32.500 0.029 0.000 0.716 42 K HN 0.334 nan 8.250 nan 0.000 0.444 43 E N 0.644 120.856 120.200 0.020 0.000 2.017 43 E HA -0.204 4.150 4.350 0.007 0.000 0.193 43 E C 2.062 178.670 176.600 0.014 0.000 0.997 43 E CA 1.666 58.076 56.400 0.017 0.000 0.804 43 E CB -0.183 29.526 29.700 0.016 0.000 0.757 43 E HN 0.268 nan 8.360 nan 0.000 0.448 44 L N 0.727 121.959 121.223 0.015 0.000 2.089 44 L HA -0.235 4.109 4.340 0.007 0.000 0.213 44 L C 2.513 179.392 176.870 0.016 0.000 1.079 44 L CA 0.841 55.690 54.840 0.015 0.000 0.758 44 L CB -0.738 41.331 42.059 0.016 0.000 0.891 44 L HN 0.078 nan 8.230 nan 0.000 0.433 45 V N -0.134 119.788 119.914 0.014 0.000 2.307 45 V HA -0.251 3.873 4.120 0.007 0.000 0.245 45 V C 2.356 178.457 176.094 0.012 0.000 1.045 45 V CA 1.834 64.141 62.300 0.012 0.000 1.024 45 V CB -0.459 31.369 31.823 0.008 0.000 0.651 45 V HN 0.453 nan 8.190 nan 0.000 0.449 46 E N -0.160 120.048 120.200 0.013 0.000 2.204 46 E HA -0.162 4.192 4.350 0.007 0.000 0.194 46 E C 1.725 178.330 176.600 0.009 0.000 0.989 46 E CA 0.700 57.107 56.400 0.011 0.000 0.824 46 E CB -0.095 29.612 29.700 0.011 0.000 0.756 46 E HN 0.344 nan 8.360 nan 0.000 0.477 47 L N -0.350 120.878 121.223 0.010 0.000 2.610 47 L HA 0.098 4.442 4.340 0.007 0.000 0.232 47 L C 1.386 178.262 176.870 0.010 0.000 1.149 47 L CA 1.105 55.950 54.840 0.008 0.000 0.872 47 L CB -0.411 41.653 42.059 0.008 0.000 0.992 47 L HN 0.222 nan 8.230 nan 0.000 0.447 48 G N -0.420 108.387 108.800 0.012 0.000 2.143 48 G HA2 -0.283 3.681 3.960 0.007 0.000 0.248 48 G HA3 -0.283 3.681 3.960 0.007 0.000 0.248 48 G C 0.391 175.303 174.900 0.020 0.000 0.991 48 G CA 0.145 45.253 45.100 0.014 0.000 0.689 48 G HN 0.334 nan 8.290 nan 0.000 0.522 49 I N 0.619 121.204 120.570 0.024 0.000 2.428 49 I HA 0.263 4.437 4.170 0.007 0.000 0.289 49 I C 0.790 176.923 176.117 0.027 0.000 1.019 49 I CA -0.476 60.844 61.300 0.034 0.000 1.351 49 I CB 1.096 39.121 38.000 0.042 0.000 1.412 49 I HN 0.107 nan 8.210 nan 0.000 0.513 50 Q N 5.071 124.889 119.800 0.029 0.000 2.294 50 Q HA 0.381 4.725 4.340 0.007 0.000 0.257 50 Q C -1.031 174.982 176.000 0.021 0.000 0.955 50 Q CA -0.385 55.431 55.803 0.022 0.000 0.936 50 Q CB 1.763 30.514 28.738 0.023 0.000 1.188 50 Q HN 0.427 nan 8.270 nan 0.000 0.420 51 V N 2.368 122.292 119.914 0.017 0.000 2.350 51 V HA 0.501 4.625 4.120 0.007 0.000 0.285 51 V C 0.329 176.435 176.094 0.020 0.000 1.014 51 V CA -0.736 61.574 62.300 0.016 0.000 0.831 51 V CB 1.565 33.397 31.823 0.015 0.000 1.000 51 V HN 0.853 nan 8.190 nan 0.000 0.433 52 G N 3.799 112.613 108.800 0.024 0.000 2.343 52 G HA2 0.601 4.565 3.960 0.007 0.000 0.319 52 G HA3 0.601 4.565 3.960 0.007 0.000 0.319 52 G C -0.885 174.033 174.900 0.029 0.000 1.126 52 G CA -0.366 44.754 45.100 0.033 0.000 0.889 52 G HN 0.530 nan 8.290 nan 0.000 0.457 53 V N 2.343 122.275 119.914 0.029 0.000 2.555 53 V HA 0.500 4.624 4.120 0.007 0.000 0.302 53 V C -0.296 175.811 176.094 0.022 0.000 1.038 53 V CA -0.763 61.554 62.300 0.028 0.000 0.887 53 V CB 1.844 33.684 31.823 0.028 0.000 0.991 53 V HN 0.492 nan 8.190 nan 0.000 0.434 54 V N 6.084 126.010 119.914 0.019 0.000 2.407 54 V HA 0.521 4.645 4.120 0.007 0.000 0.291 54 V C -0.258 175.846 176.094 0.017 0.000 1.018 54 V CA -0.262 62.043 62.300 0.009 0.000 0.842 54 V CB 1.608 33.429 31.823 -0.004 0.000 0.996 54 V HN 0.671 nan 8.190 nan 0.000 0.426 55 I N 3.538 124.118 120.570 0.017 0.000 2.562 55 I HA 0.666 4.840 4.170 0.007 0.000 0.301 55 I C 0.960 177.093 176.117 0.027 0.000 1.003 55 I CA -0.456 60.858 61.300 0.023 0.000 1.127 55 I CB 2.005 40.020 38.000 0.026 0.000 1.304 55 I HN 0.657 nan 8.210 nan 0.000 0.446 56 G N 1.869 110.690 108.800 0.034 0.000 2.532 56 G HA2 0.499 4.463 3.960 0.007 0.000 0.291 56 G HA3 0.499 4.463 3.960 0.007 0.000 0.291 56 G C 0.430 175.364 174.900 0.057 0.000 1.349 56 G CA -0.285 44.842 45.100 0.045 0.000 1.038 56 G HN 0.824 nan 8.290 nan 0.000 0.518 57 G N -1.597 107.250 108.800 0.079 0.000 3.839 57 G HA2 0.377 4.341 3.960 0.007 0.000 0.286 57 G HA3 0.377 4.341 3.960 0.007 0.000 0.286 57 G C 1.146 176.125 174.900 0.132 0.000 1.005 57 G CA 1.030 46.192 45.100 0.104 0.000 0.824 57 G HN 0.953 nan 8.290 nan 0.000 0.489 58 G N 2.085 110.943 108.800 0.097 0.000 2.448 58 G HA2 -0.236 3.728 3.960 0.007 0.000 0.219 58 G HA3 -0.236 3.728 3.960 0.007 0.000 0.219 58 G C 1.609 176.552 174.900 0.072 0.000 1.127 58 G CA 1.281 46.426 45.100 0.075 0.000 0.766 58 G HN 0.524 nan 8.290 nan 0.000 0.552 59 N N 0.429 119.179 118.700 0.083 0.000 2.457 59 N HA 0.029 4.773 4.740 0.007 0.000 0.180 59 N C 1.806 177.402 175.510 0.142 0.000 1.050 59 N CA 0.640 53.750 53.050 0.099 0.000 0.906 59 N CB -0.212 38.319 38.487 0.074 0.000 0.968 59 N HN 0.403 nan 8.380 nan 0.000 0.445 60 L N -2.028 119.283 121.223 0.145 0.000 2.642 60 L HA 0.360 4.704 4.340 0.007 0.000 0.233 60 L C -0.481 176.526 176.870 0.229 0.000 1.077 60 L CA -0.123 54.819 54.840 0.171 0.000 0.879 60 L CB 0.465 42.610 42.059 0.144 0.000 1.151 60 L HN -0.015 nan 8.230 nan 0.000 0.495 61 F N 0.264 120.238 119.950 0.040 0.000 2.612 61 F HA 0.398 4.929 4.527 0.007 0.000 0.332 61 F C 0.585 176.399 175.800 0.023 0.000 1.167 61 F CA -0.871 57.143 58.000 0.025 0.000 0.970 61 F CB 0.756 39.769 39.000 0.022 0.000 1.234 61 F HN -0.239 nan 8.300 nan 0.000 0.453 62 R N 3.034 123.171 120.500 -0.605 0.000 2.033 62 R HA 0.306 4.650 4.340 0.007 0.000 0.219 62 R C 1.305 177.030 176.300 -0.957 0.000 1.223 62 R CA 0.837 56.607 56.100 -0.551 0.000 0.971 62 R CB -1.052 29.068 30.300 -0.300 0.000 0.855 62 R HN 1.004 nan 8.270 nan 0.000 0.452 63 G N 0.725 108.973 108.800 -0.920 0.000 2.179 63 G HA2 -0.308 3.656 3.960 0.007 0.000 0.257 63 G HA3 -0.308 3.656 3.960 0.007 0.000 0.257 63 G C 0.939 175.667 174.900 -0.287 0.000 1.010 63 G CA 0.846 45.518 45.100 -0.714 0.000 0.736 63 G HN 0.588 nan 8.290 nan 0.000 0.513 64 A N -0.299 122.382 122.820 -0.231 0.000 1.968 64 A HA 0.404 4.728 4.320 0.007 0.000 0.217 64 A C 2.677 180.216 177.584 -0.075 0.000 1.169 64 A CA 1.943 53.912 52.037 -0.114 0.000 0.638 64 A CB -0.667 18.274 19.000 -0.097 0.000 0.812 64 A HN 1.487 nan 8.150 nan 0.000 0.446 65 G N -0.074 108.673 108.800 -0.088 0.000 2.402 65 G HA2 -0.121 3.843 3.960 0.007 0.000 0.216 65 G HA3 -0.121 3.843 3.960 0.007 0.000 0.216 65 G C 1.519 176.403 174.900 -0.027 0.000 1.162 65 G CA 0.995 46.063 45.100 -0.053 0.000 0.777 65 G HN 0.418 nan 8.290 nan 0.000 0.539 66 L N 0.606 121.818 121.223 -0.020 0.000 2.156 66 L HA 0.043 4.387 4.340 0.007 0.000 0.208 66 L C 3.351 180.243 176.870 0.037 0.000 1.095 66 L CA 0.815 55.672 54.840 0.029 0.000 0.770 66 L CB -0.281 41.831 42.059 0.088 0.000 0.914 66 L HN 0.289 nan 8.230 nan 0.000 0.439 67 A N 0.079 122.916 122.820 0.029 0.000 1.902 67 A HA -0.247 4.077 4.320 0.007 0.000 0.217 67 A C 2.398 179.991 177.584 0.015 0.000 1.181 67 A CA 1.822 53.879 52.037 0.033 0.000 0.623 67 A CB -0.437 18.580 19.000 0.028 0.000 0.818 67 A HN 0.303 nan 8.150 nan 0.000 0.443 68 K N -0.228 120.173 120.400 0.000 0.000 2.103 68 K HA -0.120 4.204 4.320 0.007 0.000 0.207 68 K C 1.843 178.443 176.600 0.001 0.000 1.048 68 K CA 1.284 57.569 56.287 -0.004 0.000 0.930 68 K CB -0.290 32.203 32.500 -0.013 0.000 0.716 68 K HN 0.385 nan 8.250 nan 0.000 0.444 69 A N -0.154 122.669 122.820 0.005 0.000 2.235 69 A HA 0.138 4.462 4.320 0.007 0.000 0.208 69 A C 1.236 178.828 177.584 0.013 0.000 1.172 69 A CA 1.046 53.088 52.037 0.008 0.000 0.786 69 A CB -0.289 18.717 19.000 0.010 0.000 0.804 69 A HN 0.593 nan 8.150 nan 0.000 0.479 70 G N -1.559 107.251 108.800 0.017 0.000 2.148 70 G HA2 -0.219 3.745 3.960 0.007 0.000 0.203 70 G HA3 -0.219 3.745 3.960 0.007 0.000 0.203 70 G C 0.226 175.143 174.900 0.028 0.000 0.993 70 G CA 0.079 45.190 45.100 0.019 0.000 0.661 70 G HN 0.769 nan 8.290 nan 0.000 0.518 71 M N 1.560 121.183 119.600 0.039 0.000 2.251 71 M HA 0.228 4.712 4.480 0.007 0.000 0.343 71 M C 0.746 177.077 176.300 0.052 0.000 1.245 71 M CA -0.193 55.137 55.300 0.050 0.000 1.061 71 M CB 0.345 32.990 32.600 0.076 0.000 1.723 71 M HN 0.287 nan 8.290 nan 0.000 0.449 72 N N 3.317 122.044 118.700 0.045 0.000 2.412 72 N HA -0.080 4.664 4.740 0.007 0.000 0.258 72 N C 0.520 176.068 175.510 0.063 0.000 1.236 72 N CA 0.163 53.242 53.050 0.048 0.000 0.882 72 N CB 0.825 39.333 38.487 0.035 0.000 1.066 72 N HN 0.764 nan 8.380 nan 0.000 0.465 73 R N 3.181 123.746 120.500 0.107 0.000 2.091 73 R HA -0.084 4.260 4.340 0.007 0.000 0.238 73 R C 1.845 178.199 176.300 0.091 0.000 1.136 73 R CA 1.375 57.586 56.100 0.184 0.000 0.959 73 R CB -0.787 29.703 30.300 0.316 0.000 0.856 73 R HN 0.578 nan 8.270 nan 0.000 0.437 74 V N -0.507 119.414 119.914 0.010 0.000 2.255 74 V HA -0.254 3.870 4.120 0.007 0.000 0.247 74 V C 2.313 178.124 176.094 -0.471 0.000 1.051 74 V CA 1.972 64.047 62.300 -0.374 0.000 1.018 74 V CB -0.542 31.118 31.823 -0.270 0.000 0.641 74 V HN 0.149 nan 8.190 nan 0.000 0.445 75 V N 0.950 120.737 119.914 -0.212 0.000 2.324 75 V HA -0.251 3.873 4.120 0.007 0.000 0.250 75 V C 2.611 178.636 176.094 -0.114 0.000 1.060 75 V CA 2.276 64.509 62.300 -0.112 0.000 1.042 75 V CB -1.548 30.265 31.823 -0.016 0.000 0.650 75 V HN 0.635 nan 8.190 nan 0.000 0.450 76 G N -0.350 108.418 108.800 -0.054 0.000 2.459 76 G HA2 -0.276 3.688 3.960 0.007 0.000 0.217 76 G HA3 -0.276 3.688 3.960 0.007 0.000 0.217 76 G C 1.240 176.105 174.900 -0.057 0.000 1.183 76 G CA 1.111 46.233 45.100 0.038 0.000 0.776 76 G HN 0.502 nan 8.290 nan 0.000 0.552 77 D N -0.193 120.146 120.400 -0.102 0.000 2.178 77 D HA -0.032 4.612 4.640 0.007 0.000 0.201 77 D C 2.077 178.310 176.300 -0.113 0.000 0.980 77 D CA 0.685 54.614 54.000 -0.119 0.000 0.842 77 D CB -0.391 40.265 40.800 -0.241 0.000 0.948 77 D HN 0.574 nan 8.370 nan 0.000 0.472 78 H N -0.659 118.304 119.070 -0.177 0.000 2.387 78 H HA 0.013 4.572 4.556 0.005 0.000 0.299 78 H C 2.133 177.323 175.328 -0.230 0.000 1.090 78 H CA 0.622 56.568 56.048 -0.171 0.000 1.332 78 H CB 0.143 29.820 29.762 -0.140 0.000 1.386 78 H HN 0.097 nan 8.280 nan 0.000 0.516 79 M N -0.303 119.143 119.600 -0.257 0.000 2.132 79 M HA -0.095 4.389 4.480 0.007 0.000 0.263 79 M C 2.722 178.708 176.300 -0.523 0.000 1.065 79 M CA 1.417 56.396 55.300 -0.535 0.000 1.122 79 M CB -0.196 31.761 32.600 -1.071 0.000 1.365 79 M HN 0.378 nan 8.290 nan 0.000 0.411 80 G N 0.051 108.588 108.800 -0.438 0.000 2.418 80 G HA2 -0.236 3.728 3.960 0.007 0.000 0.217 80 G HA3 -0.236 3.728 3.960 0.007 0.000 0.217 80 G C 1.548 176.437 174.900 -0.019 0.000 1.158 80 G CA 0.656 45.721 45.100 -0.057 0.000 0.771 80 G HN 0.356 nan 8.290 nan 0.000 0.545 81 M N -0.014 119.565 119.600 -0.034 0.000 2.080 81 M HA 0.025 4.509 4.480 0.007 0.000 0.260 81 M C 2.463 178.747 176.300 -0.026 0.000 1.068 81 M CA 1.333 56.627 55.300 -0.010 0.000 1.109 81 M CB -0.189 32.417 32.600 0.010 0.000 1.342 81 M HN 0.189 nan 8.290 nan 0.000 0.405 82 L N -0.311 120.879 121.223 -0.055 0.000 2.083 82 L HA -0.181 4.163 4.340 0.007 0.000 0.209 82 L C 2.737 179.593 176.870 -0.024 0.000 1.083 82 L CA 1.140 55.950 54.840 -0.050 0.000 0.752 82 L CB -1.178 40.837 42.059 -0.073 0.000 0.899 82 L HN 0.414 nan 8.230 nan 0.000 0.433 83 A N 0.621 123.429 122.820 -0.020 0.000 1.883 83 A HA -0.277 4.047 4.320 0.007 0.000 0.217 83 A C 2.461 180.069 177.584 0.041 0.000 1.186 83 A CA 2.602 54.659 52.037 0.034 0.000 0.624 83 A CB -1.121 17.935 19.000 0.094 0.000 0.822 83 A HN 0.545 nan 8.150 nan 0.000 0.444 84 T N -2.477 112.098 114.554 0.034 0.000 2.849 84 T HA -0.105 4.249 4.350 0.007 0.000 0.270 84 T C 1.591 176.304 174.700 0.021 0.000 1.066 84 T CA 1.676 63.795 62.100 0.031 0.000 1.130 84 T CB -0.688 68.194 68.868 0.024 0.000 0.864 84 T HN 0.117 nan 8.240 nan 0.000 0.481 85 V N 1.107 121.029 119.914 0.012 0.000 2.591 85 V HA 0.013 4.137 4.120 0.007 0.000 0.249 85 V C 2.723 178.827 176.094 0.017 0.000 1.053 85 V CA 1.569 63.876 62.300 0.011 0.000 1.068 85 V CB -0.702 31.121 31.823 0.001 0.000 0.689 85 V HN 0.463 nan 8.190 nan 0.000 0.462 86 M N 0.094 119.706 119.600 0.020 0.000 2.132 86 M HA -0.131 4.353 4.480 0.007 0.000 0.263 86 M C 2.204 178.522 176.300 0.030 0.000 1.065 86 M CA 1.635 56.951 55.300 0.026 0.000 1.122 86 M CB -0.572 32.048 32.600 0.033 0.000 1.365 86 M HN 0.328 nan 8.290 nan 0.000 0.411 87 N N 0.670 119.391 118.700 0.034 0.000 2.084 87 N HA -0.104 4.640 4.740 0.007 0.000 0.190 87 N C 1.830 177.357 175.510 0.028 0.000 1.030 87 N CA 1.796 54.865 53.050 0.033 0.000 0.849 87 N CB -0.900 37.608 38.487 0.037 0.000 1.012 87 N HN 0.437 nan 8.380 nan 0.000 0.423 88 G N 1.398 110.215 108.800 0.027 0.000 2.440 88 G HA2 -0.210 3.754 3.960 0.007 0.000 0.218 88 G HA3 -0.210 3.754 3.960 0.007 0.000 0.218 88 G C 1.550 176.469 174.900 0.031 0.000 1.154 88 G CA 0.464 45.580 45.100 0.027 0.000 0.767 88 G HN 0.176 nan 8.290 nan 0.000 0.552 89 L N 1.377 122.618 121.223 0.029 0.000 2.012 89 L HA 0.036 4.380 4.340 0.007 0.000 0.210 89 L C 3.227 180.117 176.870 0.033 0.000 1.073 89 L CA 1.946 56.804 54.840 0.030 0.000 0.748 89 L CB -1.057 41.016 42.059 0.023 0.000 0.891 89 L HN 0.293 nan 8.230 nan 0.000 0.431 90 A N -1.567 121.270 122.820 0.028 0.000 1.933 90 A HA -0.260 4.064 4.320 0.007 0.000 0.218 90 A C 2.288 179.887 177.584 0.026 0.000 1.175 90 A CA 2.070 54.122 52.037 0.025 0.000 0.628 90 A CB -0.549 18.464 19.000 0.023 0.000 0.814 90 A HN 0.455 nan 8.150 nan 0.000 0.444 91 M N -0.315 119.300 119.600 0.025 0.000 2.156 91 M HA -0.035 4.449 4.480 0.007 0.000 0.264 91 M C 2.087 178.397 176.300 0.016 0.000 1.067 91 M CA 1.893 57.204 55.300 0.018 0.000 1.131 91 M CB -0.445 32.165 32.600 0.017 0.000 1.368 91 M HN 0.432 nan 8.290 nan 0.000 0.416 92 R N -0.350 120.171 120.500 0.034 0.000 2.091 92 R HA -0.221 4.123 4.340 0.007 0.000 0.238 92 R C 1.856 178.233 176.300 0.130 0.000 1.136 92 R CA 2.292 58.427 56.100 0.058 0.000 0.959 92 R CB -0.652 29.711 30.300 0.105 0.000 0.856 92 R HN 0.582 nan 8.270 nan 0.000 0.437 93 D N -0.250 120.216 120.400 0.111 0.000 2.084 93 D HA -0.121 4.523 4.640 0.007 0.000 0.194 93 D C 1.813 178.150 176.300 0.061 0.000 0.990 93 D CA 1.788 55.853 54.000 0.108 0.000 0.826 93 D CB -0.111 40.717 40.800 0.047 0.000 0.971 93 D HN 0.338 nan 8.370 nan 0.000 0.453 94 A N 0.147 122.982 122.820 0.024 0.000 1.948 94 A HA -0.163 4.161 4.320 0.007 0.000 0.220 94 A C 2.428 179.998 177.584 -0.023 0.000 1.177 94 A CA 1.414 53.451 52.037 -0.000 0.000 0.636 94 A CB -0.944 18.057 19.000 0.001 0.000 0.815 94 A HN 0.417 nan 8.150 nan 0.000 0.449 95 L N -2.070 119.124 121.223 -0.048 0.000 2.093 95 L HA -0.162 4.182 4.340 0.007 0.000 0.208 95 L C 2.483 179.259 176.870 -0.157 0.000 1.085 95 L CA 1.511 56.286 54.840 -0.109 0.000 0.755 95 L CB -0.628 41.332 42.059 -0.166 0.000 0.904 95 L HN 0.492 nan 8.230 nan 0.000 0.435 96 H N -0.597 118.430 119.070 -0.072 0.000 2.423 96 H HA -0.045 4.515 4.556 0.006 0.000 0.297 96 H C 2.224 177.401 175.328 -0.251 0.000 1.075 96 H CA 0.991 56.968 56.048 -0.119 0.000 1.342 96 H CB 0.146 29.852 29.762 -0.092 0.000 1.395 96 H HN 0.142 nan 8.280 nan 0.000 0.530 97 R N -0.010 120.426 120.500 -0.107 0.000 2.236 97 R HA 0.116 4.460 4.340 0.007 0.000 0.208 97 R C 1.390 177.530 176.300 -0.266 0.000 1.036 97 R CA 0.698 56.663 56.100 -0.225 0.000 1.001 97 R CB 0.373 30.613 30.300 -0.100 0.000 0.896 97 R HN 0.183 nan 8.270 nan 0.000 0.464 98 A N -0.166 122.572 122.820 -0.136 0.000 2.415 98 A HA 0.104 4.428 4.320 0.007 0.000 0.248 98 A C -0.495 177.163 177.584 0.123 0.000 1.299 98 A CA -0.441 51.605 52.037 0.015 0.000 0.899 98 A CB -0.277 18.738 19.000 0.026 0.000 0.997 98 A HN 0.436 nan 8.150 nan 0.000 0.506 99 Y N -2.509 117.803 120.300 0.020 0.000 3.305 99 Y HA -0.198 4.356 4.550 0.007 0.000 0.212 99 Y C -0.079 175.818 175.900 -0.005 0.000 1.248 99 Y CA 0.439 58.552 58.100 0.021 0.000 1.359 99 Y CB -2.421 36.051 38.460 0.020 0.000 1.407 99 Y HN 0.140 nan 8.280 nan 0.000 0.572 100 V N 0.554 120.479 119.914 0.019 0.000 2.417 100 V HA 0.258 4.382 4.120 0.007 0.000 0.291 100 V C 0.308 176.308 176.094 -0.158 0.000 1.024 100 V CA -1.365 60.911 62.300 -0.039 0.000 0.861 100 V CB 1.857 33.644 31.823 -0.060 0.000 0.985 100 V HN 0.318 nan 8.190 nan 0.000 0.436 101 N N 3.004 121.655 118.700 -0.082 0.000 2.468 101 N HA 0.539 5.283 4.740 0.007 0.000 0.265 101 N C -0.247 175.160 175.510 -0.173 0.000 1.199 101 N CA 0.105 53.101 53.050 -0.090 0.000 0.928 101 N CB 0.843 39.337 38.487 0.011 0.000 1.059 101 N HN 0.938 nan 8.380 nan 0.000 0.467 102 A N 2.297 124.941 122.820 -0.293 0.000 2.488 102 A HA 0.601 4.925 4.320 0.007 0.000 0.298 102 A C -0.828 176.772 177.584 0.025 0.000 1.044 102 A CA -0.838 51.088 52.037 -0.185 0.000 0.693 102 A CB 1.432 20.257 19.000 -0.292 0.000 1.272 102 A HN 0.472 nan 8.150 nan 0.000 0.402 103 R N 0.865 121.389 120.500 0.040 0.000 2.637 103 R HA 0.562 4.906 4.340 0.007 0.000 0.291 103 R C -1.556 174.781 176.300 0.060 0.000 0.963 103 R CA -0.853 55.290 56.100 0.072 0.000 0.901 103 R CB 1.842 32.170 30.300 0.047 0.000 1.160 103 R HN 0.636 nan 8.270 nan 0.000 0.457 104 L N 3.660 124.923 121.223 0.066 0.000 2.282 104 L HA 0.504 4.848 4.340 0.007 0.000 0.288 104 L C -0.605 176.301 176.870 0.060 0.000 1.033 104 L CA 0.123 54.998 54.840 0.058 0.000 0.807 104 L CB 1.054 43.144 42.059 0.052 0.000 1.209 104 L HN 0.534 nan 8.230 nan 0.000 0.423 105 M N 3.313 122.960 119.600 0.079 0.000 2.598 105 M HA 0.478 4.962 4.480 0.007 0.000 0.317 105 M C -0.481 175.880 176.300 0.101 0.000 1.179 105 M CA -0.561 54.804 55.300 0.109 0.000 0.936 105 M CB 2.108 34.820 32.600 0.188 0.000 1.713 105 M HN 0.620 nan 8.290 nan 0.000 0.460 106 S N 0.052 115.812 115.700 0.100 0.000 2.521 106 S HA 0.670 5.144 4.470 0.007 0.000 0.295 106 S C 0.464 175.109 174.600 0.075 0.000 1.098 106 S CA -0.267 57.968 58.200 0.058 0.000 0.999 106 S CB 1.838 65.055 63.200 0.029 0.000 1.034 106 S HN 0.778 nan 8.310 nan 0.000 0.483 107 A N 4.229 127.058 122.820 0.015 0.000 2.015 107 A HA 0.253 4.577 4.320 0.007 0.000 0.219 107 A C 0.647 178.240 177.584 0.016 0.000 1.163 107 A CA 0.888 52.928 52.037 0.006 0.000 0.646 107 A CB -0.471 18.485 19.000 -0.074 0.000 0.806 107 A HN 0.775 nan 8.150 nan 0.000 0.448 108 I N 1.111 121.679 120.570 -0.003 0.000 2.328 108 I HA 0.242 4.416 4.170 0.007 0.000 0.287 108 I C -2.556 173.558 176.117 -0.006 0.000 1.012 108 I CA -2.386 58.903 61.300 -0.018 0.000 1.195 108 I CB 1.533 39.502 38.000 -0.052 0.000 1.350 108 I HN -0.042 nan 8.210 nan 0.000 0.464 109 P HA 0.038 nan 4.420 nan 0.000 0.261 109 P C -0.817 176.478 177.300 -0.008 0.000 1.173 109 P CA 0.302 63.405 63.100 0.004 0.000 0.760 109 P CB 0.354 32.055 31.700 0.002 0.000 0.783 110 L N 3.083 124.304 121.223 -0.004 0.000 2.433 110 L HA 0.283 4.627 4.340 0.007 0.000 0.256 110 L C 0.676 177.542 176.870 -0.007 0.000 1.063 110 L CA -0.511 54.323 54.840 -0.010 0.000 0.922 110 L CB 0.639 42.693 42.059 -0.008 0.000 1.238 110 L HN 0.397 nan 8.230 nan 0.000 0.466 111 N N 2.143 120.837 118.700 -0.010 0.000 2.365 111 N HA -0.048 4.696 4.740 0.007 0.000 0.265 111 N C 1.168 176.673 175.510 -0.009 0.000 1.288 111 N CA 1.546 54.590 53.050 -0.009 0.000 0.869 111 N CB 0.806 39.286 38.487 -0.011 0.000 1.071 111 N HN 0.876 nan 8.380 nan 0.000 0.480 112 G N 1.994 110.789 108.800 -0.009 0.000 2.205 112 G HA2 -0.274 3.690 3.960 0.007 0.000 0.261 112 G HA3 -0.274 3.690 3.960 0.007 0.000 0.261 112 G C 0.761 175.656 174.900 -0.009 0.000 0.980 112 G CA 0.422 45.516 45.100 -0.010 0.000 0.632 112 G HN 0.513 nan 8.290 nan 0.000 0.533 113 V N -0.038 119.872 119.914 -0.007 0.000 2.672 113 V HA 0.335 4.459 4.120 0.007 0.000 0.242 113 V C 1.495 177.590 176.094 0.001 0.000 1.059 113 V CA 1.612 63.910 62.300 -0.004 0.000 1.081 113 V CB 0.330 32.151 31.823 -0.004 0.000 0.752 113 V HN 1.578 nan 8.190 nan 0.000 0.472 114 C N -0.864 118.438 119.300 0.005 0.000 3.253 114 C HA 0.525 4.989 4.460 0.007 0.000 0.342 114 C C -1.596 173.402 174.990 0.013 0.000 1.306 114 C CA -1.271 57.755 59.018 0.013 0.000 1.207 114 C CB 0.934 28.688 27.740 0.023 0.000 1.479 114 C HN 0.450 nan 8.230 nan 0.000 0.469 115 D N 1.831 122.241 120.400 0.017 0.000 2.329 115 D HA 0.435 5.079 4.640 0.007 0.000 0.246 115 D C 0.091 176.408 176.300 0.027 0.000 1.111 115 D CA -0.045 53.961 54.000 0.011 0.000 0.941 115 D CB 0.928 41.727 40.800 -0.003 0.000 1.169 115 D HN 0.725 nan 8.370 nan 0.000 0.441 116 S N -0.177 115.536 115.700 0.021 0.000 2.576 116 S HA 0.060 4.534 4.470 0.007 0.000 0.276 116 S C -0.146 174.495 174.600 0.068 0.000 1.339 116 S CA -0.670 57.558 58.200 0.048 0.000 1.039 116 S CB 0.158 63.376 63.200 0.029 0.000 0.902 116 S HN 0.460 nan 8.310 nan 0.000 0.516 117 Y N 2.148 122.450 120.300 0.003 0.000 2.597 117 Y HA 0.304 4.857 4.550 0.005 0.000 0.336 117 Y C 0.389 176.305 175.900 0.026 0.000 1.216 117 Y CA 0.415 58.523 58.100 0.014 0.000 1.463 117 Y CB 0.424 38.895 38.460 0.019 0.000 1.303 117 Y HN 0.571 nan 8.280 nan 0.000 0.576 118 S N 7.433 122.605 115.700 -0.880 0.000 2.668 118 S HA 0.162 4.636 4.470 0.007 0.000 0.277 118 S C 0.445 174.471 174.600 -0.957 0.000 1.170 118 S CA -0.623 57.162 58.200 -0.692 0.000 0.994 118 S CB 0.018 63.000 63.200 -0.363 0.000 1.051 118 S HN 0.924 nan 8.310 nan 0.000 0.484 119 W N 4.664 125.490 121.300 -0.790 0.000 2.338 119 W HA -0.092 4.574 4.660 0.010 0.000 0.304 119 W C 1.364 177.745 176.519 -0.230 0.000 1.212 119 W CA 1.784 58.900 57.345 -0.383 0.000 1.264 119 W CB -1.730 27.691 29.460 -0.066 0.000 1.142 119 W HN 0.754 nan 8.180 nan 0.000 0.512 120 A N 1.294 123.263 122.820 -1.420 0.000 1.858 120 A HA -0.266 4.058 4.320 0.007 0.000 0.216 120 A C 2.158 179.393 177.584 -0.582 0.000 1.190 120 A CA 2.139 53.447 52.037 -1.216 0.000 0.617 120 A CB -1.243 17.037 19.000 -1.200 0.000 0.827 120 A HN 0.458 nan 8.150 nan 0.000 0.443 121 E N -0.300 119.622 120.200 -0.463 0.000 2.153 121 E HA -0.133 4.221 4.350 0.007 0.000 0.194 121 E C 2.156 178.627 176.600 -0.215 0.000 0.988 121 E CA 0.855 57.083 56.400 -0.287 0.000 0.811 121 E CB -0.194 29.366 29.700 -0.234 0.000 0.746 121 E HN 0.559 nan 8.360 nan 0.000 0.466 122 A N 1.081 123.760 122.820 -0.235 0.000 1.877 122 A HA -0.165 4.159 4.320 0.007 0.000 0.216 122 A C 2.125 179.669 177.584 -0.066 0.000 1.186 122 A CA 1.123 53.103 52.037 -0.095 0.000 0.620 122 A CB -0.539 18.460 19.000 -0.001 0.000 0.822 122 A HN 0.258 nan 8.150 nan 0.000 0.443 123 I N -0.940 119.567 120.570 -0.105 0.000 2.179 123 I HA -0.225 3.949 4.170 0.007 0.000 0.242 123 I C 2.834 178.902 176.117 -0.081 0.000 1.088 123 I CA 1.496 62.754 61.300 -0.071 0.000 1.357 123 I CB -0.338 37.607 38.000 -0.093 0.000 1.051 123 I HN 0.373 nan 8.210 nan 0.000 0.409 124 S N 0.893 116.516 115.700 -0.127 0.000 2.365 124 S HA -0.176 4.297 4.470 0.007 0.000 0.225 124 S C 2.037 176.599 174.600 -0.065 0.000 1.039 124 S CA 1.519 59.658 58.200 -0.102 0.000 1.033 124 S CB -0.314 62.809 63.200 -0.129 0.000 0.887 124 S HN 0.294 nan 8.310 nan 0.000 0.447 125 L N 0.722 121.908 121.223 -0.061 0.000 2.056 125 L HA -0.074 4.270 4.340 0.007 0.000 0.207 125 L C 2.348 179.208 176.870 -0.017 0.000 1.078 125 L CA 0.974 55.794 54.840 -0.033 0.000 0.749 125 L CB -0.487 41.557 42.059 -0.026 0.000 0.901 125 L HN 0.327 nan 8.230 nan 0.000 0.433 126 L N -0.768 120.447 121.223 -0.014 0.000 2.083 126 L HA -0.175 4.169 4.340 0.007 0.000 0.209 126 L C 2.690 179.559 176.870 -0.003 0.000 1.083 126 L CA 1.136 55.975 54.840 -0.001 0.000 0.752 126 L CB -0.492 41.572 42.059 0.010 0.000 0.899 126 L HN 0.170 nan 8.230 nan 0.000 0.433 127 R N 0.092 120.585 120.500 -0.011 0.000 2.237 127 R HA -0.062 4.282 4.340 0.007 0.000 0.219 127 R C 0.427 176.721 176.300 -0.009 0.000 1.080 127 R CA 0.603 56.697 56.100 -0.010 0.000 0.995 127 R CB -0.232 30.057 30.300 -0.018 0.000 0.875 127 R HN 0.354 nan 8.270 nan 0.000 0.462 128 N N 1.102 119.796 118.700 -0.011 0.000 2.453 128 N HA 0.044 4.788 4.740 0.007 0.000 0.270 128 N C -0.676 174.834 175.510 -0.000 0.000 1.195 128 N CA -0.081 52.965 53.050 -0.006 0.000 0.902 128 N CB 0.246 38.727 38.487 -0.010 0.000 1.186 128 N HN 0.035 nan 8.380 nan 0.000 0.510 129 N N 0.070 118.771 118.700 0.001 0.000 2.693 129 N HA -0.227 4.517 4.740 0.007 0.000 0.249 129 N C -0.462 175.048 175.510 -0.000 0.000 1.119 129 N CA 0.770 53.822 53.050 0.003 0.000 0.717 129 N CB -0.769 37.722 38.487 0.006 0.000 1.071 129 N HN 0.262 nan 8.380 nan 0.000 0.555 130 R N 0.064 120.562 120.500 -0.002 0.000 2.297 130 R HA 0.456 4.800 4.340 0.007 0.000 0.308 130 R C -0.082 176.212 176.300 -0.010 0.000 1.029 130 R CA -0.632 55.464 56.100 -0.007 0.000 0.929 130 R CB 1.033 31.333 30.300 -0.000 0.000 1.046 130 R HN -0.042 nan 8.270 nan 0.000 0.461 131 V N 4.545 124.444 119.914 -0.025 0.000 2.508 131 V HA 0.144 4.268 4.120 0.007 0.000 0.281 131 V C -0.120 175.970 176.094 -0.006 0.000 1.041 131 V CA -0.341 61.948 62.300 -0.017 0.000 1.016 131 V CB 1.395 33.197 31.823 -0.035 0.000 0.984 131 V HN 0.395 nan 8.190 nan 0.000 0.478 132 V N 7.501 127.423 119.914 0.014 0.000 2.328 132 V HA 0.404 4.528 4.120 0.007 0.000 0.278 132 V C 0.065 176.184 176.094 0.042 0.000 1.021 132 V CA -0.337 61.983 62.300 0.034 0.000 0.838 132 V CB 1.172 33.025 31.823 0.049 0.000 0.999 132 V HN 0.638 nan 8.190 nan 0.000 0.447 133 I N 6.185 126.779 120.570 0.040 0.000 2.342 133 I HA 0.351 4.525 4.170 0.007 0.000 0.291 133 I C -0.282 175.866 176.117 0.052 0.000 1.010 133 I CA -0.119 61.204 61.300 0.038 0.000 1.308 133 I CB 0.948 38.966 38.000 0.030 0.000 1.400 133 I HN 0.352 nan 8.210 nan 0.000 0.488 134 L N 6.306 127.551 121.223 0.036 0.000 2.294 134 L HA 0.470 4.814 4.340 0.007 0.000 0.283 134 L C -0.141 176.720 176.870 -0.014 0.000 1.015 134 L CA -0.142 54.709 54.840 0.018 0.000 0.831 134 L CB 1.201 43.247 42.059 -0.021 0.000 1.217 134 L HN 0.590 nan 8.230 nan 0.000 0.420 135 S N 1.611 117.306 115.700 -0.007 0.000 2.704 135 S HA 0.713 5.187 4.470 0.007 0.000 0.305 135 S C 0.707 175.289 174.600 -0.029 0.000 1.107 135 S CA 0.103 58.297 58.200 -0.009 0.000 0.993 135 S CB 1.830 65.035 63.200 0.009 0.000 1.110 135 S HN 0.816 nan 8.310 nan 0.000 0.534 136 A N 0.083 122.891 122.820 -0.020 0.000 2.860 136 A HA 0.023 4.347 4.320 0.007 0.000 0.267 136 A C 1.418 178.979 177.584 -0.039 0.000 1.421 136 A CA 1.381 53.404 52.037 -0.025 0.000 0.831 136 A CB -2.254 16.730 19.000 -0.028 0.000 1.041 136 A HN 2.476 nan 8.150 nan 0.000 0.623 137 G N -1.104 107.670 108.800 -0.044 0.000 2.652 137 G HA2 -0.252 3.712 3.960 0.007 0.000 0.318 137 G HA3 -0.252 3.712 3.960 0.007 0.000 0.318 137 G C 1.584 176.414 174.900 -0.117 0.000 1.295 137 G CA 2.445 47.512 45.100 -0.055 0.000 0.999 137 G HN 2.327 nan 8.290 nan 0.000 0.548 138 T N -1.629 112.857 114.554 -0.114 0.000 3.100 138 T HA 0.431 4.785 4.350 0.007 0.000 0.253 138 T C 2.414 177.022 174.700 -0.153 0.000 1.118 138 T CA 1.659 63.639 62.100 -0.199 0.000 1.058 138 T CB 0.220 68.880 68.868 -0.347 0.000 0.953 138 T HN 2.761 nan 8.240 nan 0.000 0.515 139 G N 1.229 109.980 108.800 -0.081 0.000 2.213 139 G HA2 -0.215 3.749 3.960 0.007 0.000 0.236 139 G HA3 -0.215 3.749 3.960 0.007 0.000 0.236 139 G C -0.030 174.869 174.900 -0.001 0.000 0.991 139 G CA -0.101 44.972 45.100 -0.045 0.000 0.629 139 G HN 0.623 nan 8.290 nan 0.000 0.517 140 N N 1.263 119.969 118.700 0.010 0.000 2.404 140 N HA 0.630 5.374 4.740 0.007 0.000 0.297 140 N C -2.871 172.707 175.510 0.114 0.000 1.163 140 N CA -1.192 51.916 53.050 0.098 0.000 0.864 140 N CB 2.017 40.605 38.487 0.169 0.000 1.247 140 N HN 0.093 nan 8.380 nan 0.000 0.510 141 P HA 0.392 nan 4.420 nan 0.000 0.278 141 P C -0.473 176.592 177.300 -0.391 0.000 1.258 141 P CA -0.222 62.592 63.100 -0.477 0.000 0.811 141 P CB 0.340 31.345 31.700 -1.157 0.000 1.063 142 F N -3.607 116.328 119.950 -0.025 0.000 2.884 142 F HA -0.178 4.351 4.527 0.004 0.000 0.294 142 F C -0.409 175.129 175.800 -0.436 0.000 0.723 142 F CA 0.308 58.184 58.000 -0.207 0.000 1.294 142 F CB -3.058 35.774 39.000 -0.280 0.000 1.551 142 F HN 0.099 nan 8.300 nan 0.000 0.363 143 F N 0.122 120.132 119.950 0.100 0.000 2.518 143 F HA 0.536 5.065 4.527 0.003 0.000 0.323 143 F C 0.858 176.686 175.800 0.047 0.000 1.129 143 F CA -0.807 57.233 58.000 0.067 0.000 0.920 143 F CB 1.579 40.599 39.000 0.034 0.000 1.160 143 F HN -0.004 nan 8.300 nan 0.000 0.440 144 T N -1.622 113.053 114.554 0.202 0.000 2.766 144 T HA 0.092 4.446 4.350 0.007 0.000 0.295 144 T C 1.166 175.938 174.700 0.120 0.000 1.024 144 T CA -0.388 61.791 62.100 0.132 0.000 1.018 144 T CB 0.997 69.927 68.868 0.102 0.000 1.002 144 T HN 0.626 nan 8.240 nan 0.000 0.532 145 T N 0.814 115.418 114.554 0.084 0.000 2.833 145 T HA -0.094 4.260 4.350 0.007 0.000 0.269 145 T C 1.456 176.188 174.700 0.054 0.000 1.054 145 T CA 1.321 63.456 62.100 0.059 0.000 1.135 145 T CB -0.460 68.437 68.868 0.049 0.000 0.869 145 T HN 0.644 nan 8.240 nan 0.000 0.466 146 D N 1.154 121.595 120.400 0.068 0.000 2.097 146 D HA -0.052 4.592 4.640 0.007 0.000 0.195 146 D C 2.429 178.772 176.300 0.072 0.000 0.989 146 D CA 0.994 55.037 54.000 0.072 0.000 0.827 146 D CB -0.485 40.369 40.800 0.089 0.000 0.966 146 D HN 0.232 nan 8.370 nan 0.000 0.456 147 S N 0.283 116.045 115.700 0.102 0.000 2.383 147 S HA -0.181 4.293 4.470 0.007 0.000 0.229 147 S C 2.040 176.654 174.600 0.023 0.000 1.030 147 S CA 1.255 59.519 58.200 0.107 0.000 1.002 147 S CB -0.187 63.159 63.200 0.242 0.000 0.829 147 S HN 0.385 nan 8.310 nan 0.000 0.467 148 A N 1.258 124.084 122.820 0.010 0.000 1.898 148 A HA 0.183 4.507 4.320 0.007 0.000 0.216 148 A C 2.347 179.894 177.584 -0.063 0.000 1.181 148 A CA 1.606 53.609 52.037 -0.058 0.000 0.620 148 A CB -1.051 17.920 19.000 -0.049 0.000 0.819 148 A HN 0.515 nan 8.150 nan 0.000 0.442 149 A N -0.729 122.078 122.820 -0.022 0.000 1.877 149 A HA -0.192 4.132 4.320 0.007 0.000 0.216 149 A C 2.330 179.899 177.584 -0.024 0.000 1.186 149 A CA 1.794 53.822 52.037 -0.015 0.000 0.620 149 A CB -1.306 17.702 19.000 0.013 0.000 0.822 149 A HN 0.610 nan 8.150 nan 0.000 0.443 150 C N -1.339 117.950 119.300 -0.019 0.000 2.453 150 C HA -0.027 4.437 4.460 0.007 0.000 0.277 150 C C 2.544 177.486 174.990 -0.080 0.000 1.262 150 C CA 0.965 59.960 59.018 -0.038 0.000 1.718 150 C CB -1.518 26.207 27.740 -0.025 0.000 2.031 150 C HN 0.705 nan 8.230 nan 0.000 0.480 151 L N 1.481 122.645 121.223 -0.098 0.000 1.990 151 L HA -0.160 4.184 4.340 0.007 0.000 0.213 151 L C 2.678 179.474 176.870 -0.124 0.000 1.072 151 L CA 2.030 56.783 54.840 -0.145 0.000 0.755 151 L CB -0.655 41.301 42.059 -0.172 0.000 0.889 151 L HN 0.167 nan 8.230 nan 0.000 0.432 152 R N 0.317 120.748 120.500 -0.116 0.000 2.080 152 R HA -0.084 4.260 4.340 0.007 0.000 0.236 152 R C 2.294 178.592 176.300 -0.003 0.000 1.137 152 R CA 1.333 57.391 56.100 -0.070 0.000 0.943 152 R CB -1.926 28.312 30.300 -0.102 0.000 0.846 152 R HN 0.601 nan 8.270 nan 0.000 0.431 153 G N 1.369 110.155 108.800 -0.024 0.000 2.513 153 G HA2 -0.261 3.703 3.960 0.007 0.000 0.219 153 G HA3 -0.261 3.703 3.960 0.007 0.000 0.219 153 G C 1.641 176.530 174.900 -0.018 0.000 1.160 153 G CA 1.124 46.216 45.100 -0.014 0.000 0.767 153 G HN 0.313 nan 8.290 nan 0.000 0.571 154 I N 0.310 120.840 120.570 -0.065 0.000 2.315 154 I HA -0.095 4.079 4.170 0.007 0.000 0.248 154 I C 2.758 178.837 176.117 -0.064 0.000 1.117 154 I CA 1.116 62.354 61.300 -0.103 0.000 1.404 154 I CB -0.267 37.573 38.000 -0.266 0.000 1.071 154 I HN 0.252 nan 8.210 nan 0.000 0.419 155 E N 1.190 121.373 120.200 -0.028 0.000 2.047 155 E HA -0.193 4.161 4.350 0.007 0.000 0.191 155 E C 2.118 178.852 176.600 0.223 0.000 0.987 155 E CA 1.574 58.009 56.400 0.059 0.000 0.799 155 E CB -0.173 29.628 29.700 0.169 0.000 0.752 155 E HN 0.624 nan 8.360 nan 0.000 0.449 156 I N -1.106 119.586 120.570 0.203 0.000 3.444 156 I HA 0.065 4.239 4.170 0.007 0.000 0.287 156 I C -0.450 175.746 176.117 0.132 0.000 1.302 156 I CA 0.331 61.748 61.300 0.195 0.000 1.368 156 I CB -0.314 37.778 38.000 0.154 0.000 1.048 156 I HN -0.022 nan 8.210 nan 0.000 0.487 157 E N 0.974 121.235 120.200 0.102 0.000 2.340 157 E HA -0.180 4.174 4.350 0.007 0.000 0.240 157 E C 0.365 176.997 176.600 0.052 0.000 1.154 157 E CA 0.180 56.623 56.400 0.073 0.000 0.717 157 E CB -1.355 28.403 29.700 0.097 0.000 1.250 157 E HN 0.764 nan 8.360 nan 0.000 0.386 158 A N 0.292 123.131 122.820 0.033 0.000 2.386 158 A HA 0.284 4.608 4.320 0.007 0.000 0.248 158 A C 0.871 178.454 177.584 -0.002 0.000 1.082 158 A CA 0.353 52.395 52.037 0.009 0.000 0.789 158 A CB 0.309 19.301 19.000 -0.013 0.000 1.025 158 A HN 0.418 nan 8.150 nan 0.000 0.490 159 N N -0.865 117.825 118.700 -0.017 0.000 2.376 159 N HA 0.188 4.932 4.740 0.007 0.000 0.177 159 N C -0.111 175.333 175.510 -0.109 0.000 1.024 159 N CA 0.897 53.948 53.050 0.002 0.000 0.893 159 N CB 0.422 38.980 38.487 0.119 0.000 0.980 159 N HN 0.402 nan 8.380 nan 0.000 0.439 160 V N 0.116 119.886 119.914 -0.240 0.000 3.147 160 V HA 0.324 4.448 4.120 0.007 0.000 0.299 160 V C -1.688 174.290 176.094 -0.193 0.000 1.302 160 V CA -0.822 61.299 62.300 -0.299 0.000 1.015 160 V CB 2.190 33.564 31.823 -0.748 0.000 1.086 160 V HN -0.323 nan 8.190 nan 0.000 0.437 161 V N 6.305 126.158 119.914 -0.102 0.000 2.370 161 V HA 0.486 4.610 4.120 0.007 0.000 0.283 161 V C -0.123 175.970 176.094 -0.002 0.000 1.023 161 V CA -0.475 61.802 62.300 -0.038 0.000 0.857 161 V CB 1.442 33.267 31.823 0.003 0.000 0.985 161 V HN 0.649 nan 8.190 nan 0.000 0.443 162 L N 5.222 126.467 121.223 0.036 0.000 2.287 162 L HA 0.444 4.788 4.340 0.007 0.000 0.280 162 L C 0.524 177.544 176.870 0.249 0.000 1.055 162 L CA -0.277 54.664 54.840 0.168 0.000 0.863 162 L CB 0.603 42.757 42.059 0.157 0.000 1.245 162 L HN 0.592 nan 8.230 nan 0.000 0.432 163 K N 3.362 123.880 120.400 0.197 0.000 2.228 163 K HA 0.342 4.666 4.320 0.007 0.000 0.284 163 K C 0.137 176.706 176.600 -0.052 0.000 1.088 163 K CA -0.335 56.008 56.287 0.093 0.000 0.941 163 K CB 0.570 33.115 32.500 0.076 0.000 1.158 163 K HN 0.647 nan 8.250 nan 0.000 0.438 164 A N 3.906 126.621 122.820 -0.174 0.000 2.396 164 A HA 0.202 4.526 4.320 0.007 0.000 0.279 164 A C 0.259 177.619 177.584 -0.374 0.000 1.165 164 A CA -0.212 51.443 52.037 -0.638 0.000 0.824 164 A CB 0.089 18.857 19.000 -0.386 0.000 1.100 164 A HN 0.819 nan 8.150 nan 0.000 0.516 165 T N -0.271 114.041 114.554 -0.404 0.000 2.858 165 T HA 0.500 4.854 4.350 0.007 0.000 0.285 165 T C 0.611 175.221 174.700 -0.150 0.000 1.052 165 T CA -0.653 61.335 62.100 -0.187 0.000 1.009 165 T CB 1.240 70.050 68.868 -0.098 0.000 1.241 165 T HN 0.411 nan 8.240 nan 0.000 0.542 166 K N -0.354 120.005 120.400 -0.067 0.000 2.418 166 K HA 0.326 4.650 4.320 0.007 0.000 0.195 166 K C 0.275 176.876 176.600 0.002 0.000 1.035 166 K CA 0.110 56.377 56.287 -0.034 0.000 1.003 166 K CB 0.187 32.676 32.500 -0.018 0.000 0.793 166 K HN 0.319 nan 8.250 nan 0.000 0.494 167 V N 1.218 121.149 119.914 0.028 0.000 2.834 167 V HA 0.048 4.172 4.120 0.007 0.000 0.313 167 V C 0.130 176.313 176.094 0.148 0.000 1.060 167 V CA -0.629 61.740 62.300 0.117 0.000 0.989 167 V CB 1.677 33.602 31.823 0.171 0.000 1.041 167 V HN 0.029 nan 8.190 nan 0.000 0.459 168 D N 1.743 122.310 120.400 0.278 0.000 3.060 168 D HA 0.446 5.090 4.640 0.007 0.000 0.245 168 D C 0.455 176.809 176.300 0.091 0.000 1.274 168 D CA 1.220 55.347 54.000 0.213 0.000 0.864 168 D CB -0.295 40.655 40.800 0.250 0.000 1.073 168 D HN 0.900 nan 8.370 nan 0.000 0.473 169 G N -0.910 107.922 108.800 0.054 0.000 2.396 169 G HA2 -0.130 3.834 3.960 0.007 0.000 0.254 169 G HA3 -0.130 3.834 3.960 0.007 0.000 0.254 169 G C -1.036 173.799 174.900 -0.109 0.000 1.248 169 G CA -0.419 44.639 45.100 -0.070 0.000 1.033 169 G HN 0.144 nan 8.290 nan 0.000 0.502 170 V N 0.703 120.531 119.914 -0.144 0.000 2.407 170 V HA 0.654 4.778 4.120 0.007 0.000 0.278 170 V C -0.170 175.883 176.094 -0.068 0.000 1.037 170 V CA -0.197 62.082 62.300 -0.035 0.000 0.900 170 V CB 0.802 32.617 31.823 -0.013 0.000 0.983 170 V HN 0.557 nan 8.190 nan 0.000 0.459 171 F N 2.206 122.267 119.950 0.185 0.000 2.450 171 F HA 0.346 4.876 4.527 0.007 0.000 0.332 171 F C 1.840 177.780 175.800 0.233 0.000 1.093 171 F CA -0.252 57.853 58.000 0.175 0.000 1.003 171 F CB 2.063 41.109 39.000 0.077 0.000 1.151 171 F HN 0.682 nan 8.300 nan 0.000 0.474 172 T N -0.099 114.665 114.554 0.349 0.000 2.685 172 T HA -0.040 4.314 4.350 0.007 0.000 0.268 172 T C 0.763 175.589 174.700 0.210 0.000 1.034 172 T CA 1.253 63.518 62.100 0.275 0.000 1.149 172 T CB -0.234 68.654 68.868 0.032 0.000 0.860 172 T HN 0.621 nan 8.240 nan 0.000 0.449 173 A N 0.698 123.629 122.820 0.185 0.000 2.539 173 A HA 0.651 4.975 4.320 0.007 0.000 0.272 173 A C -1.133 176.507 177.584 0.093 0.000 1.286 173 A CA -0.547 51.556 52.037 0.109 0.000 0.792 173 A CB 0.767 19.796 19.000 0.048 0.000 1.355 173 A HN 0.360 nan 8.150 nan 0.000 0.472 174 D N -0.347 120.057 120.400 0.007 0.000 2.264 174 D HA 0.450 5.094 4.640 0.007 0.000 0.250 174 D C -1.465 174.712 176.300 -0.205 0.000 1.113 174 D CA -1.591 52.370 54.000 -0.066 0.000 0.871 174 D CB 1.336 42.112 40.800 -0.041 0.000 1.167 174 D HN 0.085 nan 8.370 nan 0.000 0.447 175 P HA -0.117 nan 4.420 nan 0.000 0.215 175 P C 0.920 178.053 177.300 -0.279 0.000 1.157 175 P CA 0.884 63.650 63.100 -0.556 0.000 0.859 175 P CB -0.002 31.094 31.700 -1.007 0.000 0.786 176 A N -0.233 122.463 122.820 -0.206 0.000 2.225 176 A HA -0.106 4.218 4.320 0.007 0.000 0.215 176 A C 1.887 179.419 177.584 -0.087 0.000 1.164 176 A CA 1.446 53.411 52.037 -0.119 0.000 0.710 176 A CB -0.788 18.163 19.000 -0.082 0.000 0.780 176 A HN 0.265 nan 8.150 nan 0.000 0.473 177 K N -1.754 118.592 120.400 -0.090 0.000 2.538 177 K HA 0.121 4.445 4.320 0.007 0.000 0.215 177 K C -0.725 175.840 176.600 -0.058 0.000 1.345 177 K CA 0.102 56.353 56.287 -0.060 0.000 0.985 177 K CB 0.820 33.294 32.500 -0.045 0.000 1.116 177 K HN 0.242 nan 8.250 nan 0.000 0.582 178 D N 0.737 121.091 120.400 -0.076 0.000 2.629 178 D HA 0.219 4.863 4.640 0.007 0.000 0.250 178 D C -2.441 173.814 176.300 -0.075 0.000 1.126 178 D CA -2.272 51.691 54.000 -0.061 0.000 0.852 178 D CB 2.174 42.947 40.800 -0.046 0.000 1.335 178 D HN -0.247 nan 8.370 nan 0.000 0.518 179 P HA 0.100 nan 4.420 nan 0.000 0.249 179 P C 0.792 178.072 177.300 -0.033 0.000 1.229 179 P CA 0.338 63.410 63.100 -0.047 0.000 0.788 179 P CB 0.527 32.207 31.700 -0.033 0.000 1.072 180 T N -1.365 113.173 114.554 -0.028 0.000 3.040 180 T HA 0.318 4.672 4.350 0.007 0.000 0.250 180 T C 0.741 175.441 174.700 -0.000 0.000 1.058 180 T CA -0.238 61.855 62.100 -0.011 0.000 0.988 180 T CB -0.380 68.485 68.868 -0.005 0.000 0.993 180 T HN -0.038 nan 8.240 nan 0.000 0.519 181 A N 2.429 125.238 122.820 -0.019 0.000 2.484 181 A HA 0.497 4.821 4.320 0.007 0.000 0.268 181 A C 0.788 178.439 177.584 0.111 0.000 1.114 181 A CA -0.133 51.911 52.037 0.012 0.000 0.780 181 A CB -0.298 18.627 19.000 -0.125 0.000 1.061 181 A HN 0.520 nan 8.150 nan 0.000 0.505 182 T N 0.741 115.430 114.554 0.225 0.000 2.942 182 T HA 0.648 5.002 4.350 0.007 0.000 0.289 182 T C -0.090 174.787 174.700 0.295 0.000 1.044 182 T CA -0.814 61.442 62.100 0.260 0.000 1.023 182 T CB 1.294 70.182 68.868 0.032 0.000 1.123 182 T HN 0.630 nan 8.240 nan 0.000 0.512 183 M N 2.610 122.222 119.600 0.021 0.000 2.129 183 M HA 0.390 4.874 4.480 0.007 0.000 0.348 183 M C -1.312 174.815 176.300 -0.288 0.000 1.116 183 M CA -0.826 54.184 55.300 -0.483 0.000 1.022 183 M CB 0.486 32.733 32.600 -0.588 0.000 1.599 183 M HN 0.763 nan 8.290 nan 0.000 0.449 184 Y N 2.430 122.594 120.300 -0.227 0.000 2.459 184 Y HA -0.085 4.469 4.550 0.007 0.000 0.349 184 Y C 1.267 177.095 175.900 -0.120 0.000 1.266 184 Y CA 0.732 58.758 58.100 -0.124 0.000 1.483 184 Y CB 0.494 38.898 38.460 -0.093 0.000 1.362 184 Y HN 0.703 nan 8.280 nan 0.000 0.628 185 E N -0.512 119.752 120.200 0.108 0.000 2.414 185 E HA 0.074 4.428 4.350 0.007 0.000 0.208 185 E C -0.541 176.089 176.600 0.049 0.000 0.820 185 E CA 0.072 56.498 56.400 0.042 0.000 1.143 185 E CB 0.758 30.470 29.700 0.019 0.000 1.150 185 E HN 0.648 nan 8.360 nan 0.000 0.540 186 Q N 0.293 120.137 119.800 0.072 0.000 2.426 186 Q HA 0.478 4.822 4.340 0.007 0.000 0.278 186 Q C -1.958 174.051 176.000 0.014 0.000 1.007 186 Q CA -0.535 55.285 55.803 0.028 0.000 0.850 186 Q CB 1.477 30.223 28.738 0.013 0.000 1.427 186 Q HN 0.057 nan 8.270 nan 0.000 0.391 187 L N 0.767 121.956 121.223 -0.056 0.000 2.301 187 L HA 0.750 5.094 4.340 0.007 0.000 0.249 187 L C -0.549 176.235 176.870 -0.144 0.000 1.069 187 L CA -0.858 53.919 54.840 -0.104 0.000 0.865 187 L CB 2.695 44.647 42.059 -0.179 0.000 1.467 187 L HN 0.910 nan 8.230 nan 0.000 0.419 188 T N -4.176 110.296 114.554 -0.135 0.000 2.924 188 T HA 0.421 4.775 4.350 0.007 0.000 0.291 188 T C 0.724 175.362 174.700 -0.104 0.000 1.045 188 T CA -0.513 61.465 62.100 -0.204 0.000 1.015 188 T CB 0.939 69.751 68.868 -0.092 0.000 1.103 188 T HN 0.417 nan 8.240 nan 0.000 0.496 189 Y N 0.929 121.289 120.300 0.101 0.000 2.114 189 Y HA -0.157 4.398 4.550 0.009 0.000 0.282 189 Y C 3.238 179.288 175.900 0.249 0.000 1.165 189 Y CA 1.678 59.909 58.100 0.218 0.000 1.148 189 Y CB -0.745 37.701 38.460 -0.024 0.000 0.972 189 Y HN 0.619 nan 8.280 nan 0.000 0.504 190 S N -0.268 115.586 115.700 0.256 0.000 2.368 190 S HA -0.250 4.224 4.470 0.007 0.000 0.225 190 S C 1.868 176.522 174.600 0.091 0.000 1.030 190 S CA 1.520 59.813 58.200 0.155 0.000 0.999 190 S CB -0.341 62.920 63.200 0.102 0.000 0.844 190 S HN 0.489 nan 8.310 nan 0.000 0.459 191 E N 0.485 120.715 120.200 0.050 0.000 2.204 191 E HA -0.105 4.249 4.350 0.007 0.000 0.195 191 E C 1.760 178.330 176.600 -0.050 0.000 0.990 191 E CA 0.832 57.227 56.400 -0.008 0.000 0.821 191 E CB 0.060 29.736 29.700 -0.040 0.000 0.750 191 E HN 0.295 nan 8.360 nan 0.000 0.477 192 V N 0.733 120.635 119.914 -0.020 0.000 2.407 192 V HA -0.196 3.928 4.120 0.007 0.000 0.245 192 V C 2.244 178.247 176.094 -0.152 0.000 1.041 192 V CA 1.120 63.348 62.300 -0.119 0.000 1.040 192 V CB -0.313 31.446 31.823 -0.106 0.000 0.671 192 V HN 0.313 nan 8.190 nan 0.000 0.455 193 L N -0.124 121.059 121.223 -0.067 0.000 2.027 193 L HA -0.178 4.166 4.340 0.007 0.000 0.206 193 L C 2.571 179.419 176.870 -0.037 0.000 1.074 193 L CA 1.940 56.743 54.840 -0.061 0.000 0.745 193 L CB -0.608 41.475 42.059 0.040 0.000 0.898 193 L HN 0.396 nan 8.230 nan 0.000 0.433 194 E N 0.966 121.160 120.200 -0.010 0.000 2.038 194 E HA -0.234 4.120 4.350 0.007 0.000 0.195 194 E C 1.771 178.361 176.600 -0.017 0.000 1.000 194 E CA 1.378 57.775 56.400 -0.005 0.000 0.803 194 E CB 0.127 29.832 29.700 0.008 0.000 0.750 194 E HN 0.353 nan 8.360 nan 0.000 0.448 195 K N 0.547 120.926 120.400 -0.034 0.000 2.551 195 K HA -0.014 4.310 4.320 0.007 0.000 0.192 195 K C -0.483 176.093 176.600 -0.040 0.000 1.027 195 K CA 0.291 56.561 56.287 -0.028 0.000 1.059 195 K CB 0.081 32.557 32.500 -0.040 0.000 0.831 195 K HN 0.195 nan 8.250 nan 0.000 0.508 196 E N 1.069 121.234 120.200 -0.059 0.000 2.183 196 E HA -0.220 4.134 4.350 0.007 0.000 0.196 196 E C -0.916 175.637 176.600 -0.078 0.000 1.364 196 E CA 0.187 56.546 56.400 -0.069 0.000 0.700 196 E CB -1.338 28.339 29.700 -0.038 0.000 1.106 196 E HN 0.336 nan 8.360 nan 0.000 0.347 197 L N 0.647 121.794 121.223 -0.127 0.000 2.325 197 L HA 0.307 4.651 4.340 0.007 0.000 0.279 197 L C 0.807 177.591 176.870 -0.143 0.000 1.054 197 L CA -0.528 54.241 54.840 -0.118 0.000 0.804 197 L CB 1.175 43.135 42.059 -0.164 0.000 1.200 197 L HN 0.042 nan 8.230 nan 0.000 0.436 198 K N 2.211 122.563 120.400 -0.079 0.000 2.150 198 K HA 0.220 4.544 4.320 0.007 0.000 0.261 198 K C 0.141 176.707 176.600 -0.055 0.000 1.127 198 K CA -0.214 56.030 56.287 -0.071 0.000 0.989 198 K CB 0.634 33.120 32.500 -0.024 0.000 1.475 198 K HN 0.500 nan 8.250 nan 0.000 0.391 199 V N 4.432 124.284 119.914 -0.103 0.000 2.436 199 V HA 0.083 4.207 4.120 0.007 0.000 0.240 199 V C 0.737 176.854 176.094 0.039 0.000 1.040 199 V CA 0.973 63.262 62.300 -0.019 0.000 1.052 199 V CB -0.202 31.628 31.823 0.013 0.000 0.707 199 V HN 0.850 nan 8.190 nan 0.000 0.469 200 M N -1.670 117.948 119.600 0.030 0.000 2.833 200 M HA 0.485 4.969 4.480 0.007 0.000 0.270 200 M C -1.445 174.893 176.300 0.063 0.000 1.209 200 M CA -0.931 54.417 55.300 0.080 0.000 0.826 200 M CB 1.330 34.024 32.600 0.156 0.000 1.657 200 M HN 0.041 nan 8.290 nan 0.000 0.492 201 D N 1.334 121.777 120.400 0.073 0.000 2.703 201 D HA -0.097 4.547 4.640 0.007 0.000 0.225 201 D C 0.451 176.812 176.300 0.101 0.000 1.119 201 D CA 0.248 54.288 54.000 0.067 0.000 0.845 201 D CB 0.918 41.764 40.800 0.077 0.000 1.182 201 D HN 0.749 nan 8.370 nan 0.000 0.493 202 L N 4.407 125.669 121.223 0.065 0.000 2.083 202 L HA -0.033 4.310 4.340 0.007 0.000 0.209 202 L C 2.196 179.155 176.870 0.147 0.000 1.083 202 L CA 2.439 57.335 54.840 0.093 0.000 0.752 202 L CB -0.955 41.127 42.059 0.037 0.000 0.899 202 L HN 0.596 nan 8.230 nan 0.000 0.433 203 A N -0.404 122.483 122.820 0.111 0.000 1.898 203 A HA -0.057 4.267 4.320 0.007 0.000 0.216 203 A C 2.465 180.142 177.584 0.155 0.000 1.181 203 A CA 1.709 53.821 52.037 0.125 0.000 0.620 203 A CB -1.169 17.897 19.000 0.110 0.000 0.819 203 A HN 0.575 nan 8.150 nan 0.000 0.442 204 A N -1.189 121.730 122.820 0.165 0.000 1.877 204 A HA -0.069 4.255 4.320 0.007 0.000 0.216 204 A C 2.061 179.732 177.584 0.145 0.000 1.186 204 A CA 1.633 53.759 52.037 0.149 0.000 0.620 204 A CB -0.774 18.314 19.000 0.147 0.000 0.822 204 A HN 0.608 nan 8.150 nan 0.000 0.443 205 F N 1.519 121.495 119.950 0.044 0.000 2.095 205 F HA -0.181 4.350 4.527 0.006 0.000 0.298 205 F C 2.559 178.357 175.800 -0.004 0.000 1.104 205 F CA 2.310 60.334 58.000 0.041 0.000 1.232 205 F CB -0.620 38.413 39.000 0.054 0.000 0.987 205 F HN 0.233 nan 8.300 nan 0.000 0.475 206 T N 1.039 115.674 114.554 0.134 0.000 2.759 206 T HA -0.227 4.127 4.350 0.007 0.000 0.269 206 T C 1.854 176.507 174.700 -0.080 0.000 1.042 206 T CA 1.466 63.573 62.100 0.012 0.000 1.140 206 T CB -0.598 68.312 68.868 0.071 0.000 0.864 206 T HN 0.176 nan 8.240 nan 0.000 0.455 207 L N 1.308 122.520 121.223 -0.019 0.000 2.017 207 L HA 0.094 4.438 4.340 0.007 0.000 0.208 207 L C 2.649 179.501 176.870 -0.030 0.000 1.073 207 L CA 1.820 56.672 54.840 0.021 0.000 0.745 207 L CB -1.148 40.922 42.059 0.018 0.000 0.894 207 L HN 0.241 nan 8.230 nan 0.000 0.432 208 A N -0.533 122.183 122.820 -0.174 0.000 1.898 208 A HA -0.223 4.101 4.320 0.007 0.000 0.216 208 A C 2.528 179.760 177.584 -0.586 0.000 1.181 208 A CA 1.651 53.528 52.037 -0.267 0.000 0.620 208 A CB -0.653 18.202 19.000 -0.242 0.000 0.819 208 A HN 0.479 nan 8.150 nan 0.000 0.442 209 R N -0.091 119.842 120.500 -0.945 0.000 2.080 209 R HA -0.198 4.146 4.340 0.007 0.000 0.236 209 R C 1.111 176.994 176.300 -0.696 0.000 1.137 209 R CA 2.144 57.410 56.100 -1.390 0.000 0.943 209 R CB -0.593 29.166 30.300 -0.902 0.000 0.846 209 R HN 0.382 nan 8.270 nan 0.000 0.431 210 D N -0.522 119.633 120.400 -0.408 0.000 2.310 210 D HA -0.096 4.548 4.640 0.007 0.000 0.212 210 D C 0.604 176.599 176.300 -0.509 0.000 0.965 210 D CA 1.172 54.950 54.000 -0.370 0.000 0.879 210 D CB -0.048 40.565 40.800 -0.312 0.000 0.921 210 D HN 0.521 nan 8.370 nan 0.000 0.510 211 H N -0.633 118.305 119.070 -0.221 0.000 2.674 211 H HA 0.273 4.832 4.556 0.005 0.000 0.274 211 H C -0.146 175.108 175.328 -0.123 0.000 1.121 211 H CA -0.315 55.647 56.048 -0.144 0.000 1.132 211 H CB 0.414 30.104 29.762 -0.120 0.000 1.606 211 H HN -0.150 nan 8.280 nan 0.000 0.558 212 K N 0.526 120.857 120.400 -0.115 0.000 3.071 212 K HA -0.199 4.125 4.320 0.007 0.000 0.262 212 K C -0.733 175.917 176.600 0.083 0.000 0.977 212 K CA 0.110 56.401 56.287 0.007 0.000 0.721 212 K CB -1.164 31.365 32.500 0.048 0.000 1.293 212 K HN 0.174 nan 8.250 nan 0.000 0.475 213 L N 1.008 122.254 121.223 0.037 0.000 2.268 213 L HA 0.306 4.650 4.340 0.007 0.000 0.289 213 L C -2.315 174.636 176.870 0.135 0.000 1.064 213 L CA -1.894 52.981 54.840 0.059 0.000 0.824 213 L CB 0.612 42.671 42.059 0.000 0.000 1.202 213 L HN -0.146 nan 8.230 nan 0.000 0.433 214 P HA 0.146 nan 4.420 nan 0.000 0.265 214 P C -0.903 176.431 177.300 0.057 0.000 1.193 214 P CA 0.522 63.681 63.100 0.098 0.000 0.765 214 P CB 0.423 32.164 31.700 0.068 0.000 0.823 215 I N 3.638 124.251 120.570 0.071 0.000 2.436 215 I HA 0.389 4.563 4.170 0.007 0.000 0.289 215 I C 0.575 176.737 176.117 0.075 0.000 1.010 215 I CA -0.637 60.708 61.300 0.075 0.000 1.098 215 I CB 1.931 40.007 38.000 0.128 0.000 1.266 215 I HN 0.094 nan 8.210 nan 0.000 0.434 216 R N 5.065 125.614 120.500 0.082 0.000 2.288 216 R HA 0.542 4.885 4.340 0.007 0.000 0.326 216 R C -1.110 175.314 176.300 0.207 0.000 0.959 216 R CA -0.628 55.545 56.100 0.122 0.000 0.834 216 R CB 1.829 32.188 30.300 0.098 0.000 1.157 216 R HN 0.371 nan 8.270 nan 0.000 0.470 217 V N 5.844 125.863 119.914 0.174 0.000 2.461 217 V HA 0.436 4.559 4.120 0.007 0.000 0.275 217 V C -0.063 176.177 176.094 0.245 0.000 1.047 217 V CA -0.236 62.165 62.300 0.168 0.000 0.955 217 V CB 0.215 32.093 31.823 0.090 0.000 0.988 217 V HN 0.649 nan 8.190 nan 0.000 0.471 218 F N 2.292 122.265 119.950 0.038 0.000 2.869 218 F HA 0.644 5.175 4.527 0.006 0.000 0.325 218 F C -0.755 175.075 175.800 0.051 0.000 1.184 218 F CA -1.233 56.791 58.000 0.040 0.000 0.951 218 F CB 1.953 40.976 39.000 0.039 0.000 1.421 218 F HN 0.283 nan 8.300 nan 0.000 0.501 219 N N 1.992 120.711 118.700 0.031 0.000 2.511 219 N HA 0.262 5.006 4.740 0.007 0.000 0.249 219 N C 0.352 175.831 175.510 -0.053 0.000 0.971 219 N CA -0.518 52.481 53.050 -0.084 0.000 0.938 219 N CB 1.541 40.071 38.487 0.071 0.000 1.131 219 N HN 0.921 nan 8.380 nan 0.000 0.505 220 M N 1.578 121.007 119.600 -0.284 0.000 2.358 220 M HA 0.010 4.494 4.480 0.007 0.000 0.264 220 M C 0.544 176.870 176.300 0.043 0.000 1.064 220 M CA 1.161 56.424 55.300 -0.062 0.000 1.093 220 M CB -0.107 32.410 32.600 -0.138 0.000 1.401 220 M HN 0.136 nan 8.290 nan 0.000 0.440 221 N N 1.474 120.184 118.700 0.016 0.000 2.376 221 N HA 0.021 4.765 4.740 0.007 0.000 0.177 221 N C 0.340 175.884 175.510 0.057 0.000 1.024 221 N CA 0.607 53.676 53.050 0.031 0.000 0.893 221 N CB -0.019 38.476 38.487 0.014 0.000 0.980 221 N HN 0.468 nan 8.380 nan 0.000 0.439 222 K N 2.760 123.209 120.400 0.081 0.000 2.351 222 K HA 0.120 4.444 4.320 0.007 0.000 0.287 222 K C -2.476 174.183 176.600 0.099 0.000 1.068 222 K CA -1.476 54.866 56.287 0.092 0.000 0.998 222 K CB 0.514 33.084 32.500 0.116 0.000 0.968 222 K HN -0.110 nan 8.250 nan 0.000 0.464 223 P HA -0.044 nan 4.420 nan 0.000 0.262 223 P C 0.385 177.724 177.300 0.064 0.000 1.182 223 P CA 0.767 63.905 63.100 0.063 0.000 0.761 223 P CB 0.683 32.410 31.700 0.045 0.000 0.795 224 G N 2.801 111.639 108.800 0.062 0.000 2.196 224 G HA2 -0.369 3.595 3.960 0.007 0.000 0.268 224 G HA3 -0.369 3.595 3.960 0.007 0.000 0.268 224 G C 1.213 176.139 174.900 0.043 0.000 0.975 224 G CA 0.572 45.699 45.100 0.045 0.000 0.648 224 G HN 0.682 nan 8.290 nan 0.000 0.538 225 A N -0.447 122.425 122.820 0.086 0.000 1.933 225 A HA 0.197 4.521 4.320 0.007 0.000 0.218 225 A C 2.375 179.928 177.584 -0.051 0.000 1.175 225 A CA 2.220 54.313 52.037 0.093 0.000 0.628 225 A CB -0.264 18.887 19.000 0.251 0.000 0.814 225 A HN 1.307 nan 8.150 nan 0.000 0.444 226 L N 0.147 121.348 121.223 -0.037 0.000 1.994 226 L HA -0.161 4.183 4.340 0.007 0.000 0.208 226 L C 2.519 179.289 176.870 -0.168 0.000 1.071 226 L CA 2.578 57.271 54.840 -0.245 0.000 0.745 226 L CB -0.639 41.413 42.059 -0.012 0.000 0.892 226 L HN 0.513 nan 8.230 nan 0.000 0.431 227 R N -0.617 119.847 120.500 -0.060 0.000 2.103 227 R HA -0.200 4.144 4.340 0.007 0.000 0.242 227 R C 2.361 178.631 176.300 -0.051 0.000 1.142 227 R CA 1.820 57.897 56.100 -0.039 0.000 0.960 227 R CB -0.250 30.044 30.300 -0.011 0.000 0.858 227 R HN 0.402 nan 8.270 nan 0.000 0.439 228 R N -0.003 120.463 120.500 -0.056 0.000 2.066 228 R HA -0.057 4.287 4.340 0.007 0.000 0.232 228 R C 2.388 178.647 176.300 -0.068 0.000 1.131 228 R CA 1.462 57.533 56.100 -0.048 0.000 0.955 228 R CB -0.519 29.765 30.300 -0.026 0.000 0.851 228 R HN 0.120 nan 8.270 nan 0.000 0.432 229 V N 1.025 120.861 119.914 -0.130 0.000 2.380 229 V HA -0.234 3.890 4.120 0.007 0.000 0.251 229 V C 2.393 178.482 176.094 -0.008 0.000 1.063 229 V CA 1.668 63.891 62.300 -0.128 0.000 1.055 229 V CB -0.367 31.232 31.823 -0.374 0.000 0.657 229 V HN 0.137 nan 8.190 nan 0.000 0.455 230 V N -0.845 119.058 119.914 -0.018 0.000 2.379 230 V HA -0.194 3.930 4.120 0.007 0.000 0.245 230 V C 2.366 178.441 176.094 -0.031 0.000 1.044 230 V CA 1.529 63.869 62.300 0.068 0.000 1.036 230 V CB -0.403 31.444 31.823 0.041 0.000 0.664 230 V HN 0.426 nan 8.190 nan 0.000 0.453 231 M N -0.418 119.153 119.600 -0.049 0.000 2.435 231 M HA -0.010 4.474 4.480 0.007 0.000 0.262 231 M C 1.924 178.161 176.300 -0.106 0.000 1.065 231 M CA 1.501 56.761 55.300 -0.067 0.000 1.076 231 M CB -1.336 31.237 32.600 -0.046 0.000 1.403 231 M HN 0.599 nan 8.290 nan 0.000 0.454 232 G N -0.107 108.619 108.800 -0.124 0.000 2.234 232 G HA2 -0.219 3.745 3.960 0.007 0.000 0.235 232 G HA3 -0.219 3.745 3.960 0.007 0.000 0.235 232 G C 0.124 174.979 174.900 -0.076 0.000 0.997 232 G CA 0.143 45.154 45.100 -0.148 0.000 0.623 232 G HN 0.471 nan 8.290 nan 0.000 0.514 233 E N 0.933 121.100 120.200 -0.054 0.000 2.461 233 E HA 0.229 4.583 4.350 0.007 0.000 0.263 233 E C 0.237 176.826 176.600 -0.019 0.000 1.143 233 E CA 0.303 56.683 56.400 -0.032 0.000 0.994 233 E CB 0.348 30.033 29.700 -0.025 0.000 0.973 233 E HN 0.291 nan 8.360 nan 0.000 0.457 234 K N 2.656 123.051 120.400 -0.008 0.000 2.278 234 K HA 0.113 4.437 4.320 0.007 0.000 0.289 234 K C -0.330 176.278 176.600 0.013 0.000 1.080 234 K CA 0.157 56.445 56.287 0.002 0.000 0.934 234 K CB 0.403 32.904 32.500 0.002 0.000 1.093 234 K HN 0.290 nan 8.250 nan 0.000 0.459 235 E N 1.453 121.666 120.200 0.021 0.000 2.292 235 E HA 0.287 4.641 4.350 0.007 0.000 0.272 235 E C 0.263 176.906 176.600 0.071 0.000 0.881 235 E CA -0.237 56.190 56.400 0.045 0.000 0.754 235 E CB 2.086 31.805 29.700 0.031 0.000 1.201 235 E HN 0.724 nan 8.360 nan 0.000 0.425 236 G N 2.624 111.475 108.800 0.084 0.000 2.606 236 G HA2 -0.276 3.688 3.960 0.007 0.000 0.285 236 G HA3 -0.276 3.688 3.960 0.007 0.000 0.285 236 G C -0.171 174.752 174.900 0.037 0.000 1.311 236 G CA 0.222 45.366 45.100 0.074 0.000 0.922 236 G HN 0.482 nan 8.290 nan 0.000 0.559 237 T N 0.276 114.851 114.554 0.036 0.000 2.907 237 T HA 0.551 4.905 4.350 0.007 0.000 0.284 237 T C 0.093 174.824 174.700 0.052 0.000 1.004 237 T CA 0.000 62.118 62.100 0.030 0.000 1.063 237 T CB 1.797 70.672 68.868 0.011 0.000 0.992 237 T HN 0.930 nan 8.240 nan 0.000 0.483 238 L N 2.732 123.977 121.223 0.037 0.000 2.330 238 L HA 0.755 5.099 4.340 0.007 0.000 0.271 238 L C -1.416 175.448 176.870 -0.010 0.000 1.013 238 L CA -0.657 54.203 54.840 0.034 0.000 0.816 238 L CB 1.093 43.178 42.059 0.042 0.000 1.287 238 L HN 0.649 nan 8.230 nan 0.000 0.435 239 I N 3.864 124.412 120.570 -0.036 0.000 2.497 239 I HA 0.504 4.678 4.170 0.007 0.000 0.284 239 I C -0.773 175.152 176.117 -0.320 0.000 1.060 239 I CA -0.197 61.011 61.300 -0.152 0.000 1.071 239 I CB 1.756 39.726 38.000 -0.050 0.000 1.216 239 I HN 0.750 nan 8.210 nan 0.000 0.442 240 T N 1.423 115.714 114.554 -0.438 0.000 2.696 240 T HA 0.809 5.163 4.350 0.007 0.000 0.291 240 T C -0.745 173.697 174.700 -0.430 0.000 1.095 240 T CA -0.882 60.982 62.100 -0.393 0.000 1.026 240 T CB 3.117 71.924 68.868 -0.102 0.000 1.390 240 T HN 0.670 nan 8.240 nan 0.000 0.513 241 E N 0.000 120.139 120.200 -0.101 0.000 2.725 241 E HA 0.000 4.354 4.350 0.007 0.000 0.291 241 E CA 0.000 56.412 56.400 0.020 0.000 0.976 241 E CB 0.000 29.716 29.700 0.027 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440