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 3b4t_1_E DATA FIRST_RESID 1 DATA SEQUENCE SKREDGRLDH ELRPVIITRG FTENPAGSVL IEFGHTKVLC TASVTEGVPX DATA SEQUENCE XXXXXXLGWL TAEYAMLPSA THSRSDRESV RGRLSGRTQE ISRLIGRSLR DATA SEQUENCE AcIDLAALGE NTIAIDCDVL QADGGTRTAA ITGAYVALAD AVTYLSAAGK DATA SEQUENCE LSDPRPLScA IAAVSVGVVD GRIRVDLPYE EDSRAEVDMN VVATDTGTLV DATA SEQUENCE EIQGTGEGAT FARSTLDKLL DMALGACDTL FAAQRDALAL PYPGVLP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 K N 2.004 122.401 120.400 -0.005 0.000 2.371 2 K HA 0.679 4.999 4.320 0.000 0.000 0.251 2 K C -0.796 175.798 176.600 -0.011 0.000 0.934 2 K CA -0.575 55.706 56.287 -0.010 0.000 0.798 2 K CB 1.548 34.044 32.500 -0.008 0.000 1.204 2 K HN 0.280 nan 8.250 nan 0.000 0.427 3 R N 1.058 121.549 120.500 -0.016 0.000 2.553 3 R HA 0.263 4.603 4.340 0.000 0.000 0.263 3 R C 0.856 177.152 176.300 -0.006 0.000 1.066 3 R CA -0.672 55.420 56.100 -0.013 0.000 1.135 3 R CB 0.535 30.824 30.300 -0.019 0.000 1.148 3 R HN 0.677 nan 8.270 nan 0.000 0.558 4 E N 1.083 121.282 120.200 -0.001 0.000 2.114 4 E HA -0.245 4.105 4.350 0.000 0.000 0.199 4 E C 0.548 177.156 176.600 0.013 0.000 1.008 4 E CA 1.945 58.348 56.400 0.005 0.000 0.810 4 E CB 0.009 29.714 29.700 0.008 0.000 0.739 4 E HN 0.578 nan 8.360 nan 0.000 0.456 5 D N -1.427 118.983 120.400 0.018 0.000 2.336 5 D HA 0.072 4.712 4.640 0.000 0.000 0.228 5 D C 1.000 177.306 176.300 0.010 0.000 1.120 5 D CA 0.592 54.610 54.000 0.030 0.000 0.839 5 D CB 0.188 41.020 40.800 0.053 0.000 0.932 5 D HN 0.216 nan 8.370 nan 0.000 0.509 6 G N 0.372 109.171 108.800 -0.001 0.000 2.148 6 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 6 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 6 G C 0.300 175.182 174.900 -0.029 0.000 0.981 6 G CA -0.056 45.037 45.100 -0.011 0.000 0.670 6 G HN 0.466 nan 8.290 nan 0.000 0.528 7 R N -0.692 119.784 120.500 -0.039 0.000 2.528 7 R HA 0.661 5.001 4.340 0.000 0.000 0.271 7 R C 0.992 177.239 176.300 -0.088 0.000 1.056 7 R CA -0.627 55.429 56.100 -0.074 0.000 1.117 7 R CB 0.596 30.848 30.300 -0.079 0.000 1.085 7 R HN 0.243 nan 8.270 nan 0.000 0.530 8 L N 1.070 122.202 121.223 -0.153 0.000 2.439 8 L HA 0.069 4.409 4.340 0.000 0.000 0.259 8 L C 1.060 177.829 176.870 -0.169 0.000 1.129 8 L CA -0.473 54.270 54.840 -0.162 0.000 0.803 8 L CB 0.685 42.591 42.059 -0.255 0.000 1.161 8 L HN 0.590 nan 8.230 nan 0.000 0.462 9 D N -0.516 119.851 120.400 -0.054 0.000 2.182 9 D HA -0.190 4.450 4.640 0.000 0.000 0.201 9 D C 1.624 177.919 176.300 -0.008 0.000 0.986 9 D CA 1.546 55.542 54.000 -0.006 0.000 0.847 9 D CB -0.014 40.817 40.800 0.052 0.000 0.942 9 D HN 0.592 nan 8.370 nan 0.000 0.467 10 H N -0.820 118.232 119.070 -0.030 0.000 2.551 10 H HA 0.306 4.862 4.556 0.000 0.000 0.271 10 H C -0.123 175.177 175.328 -0.046 0.000 0.984 10 H CA -0.119 55.907 56.048 -0.036 0.000 1.164 10 H CB 0.072 29.816 29.762 -0.030 0.000 1.437 10 H HN 0.050 nan 8.280 nan 0.000 0.550 11 E N 1.747 121.706 120.200 -0.403 0.000 2.283 11 E HA 0.339 4.689 4.350 0.000 0.000 0.278 11 E C -0.275 176.221 176.600 -0.174 0.000 1.027 11 E CA -0.587 55.637 56.400 -0.294 0.000 0.843 11 E CB 2.187 31.692 29.700 -0.324 0.000 1.062 11 E HN 0.220 nan 8.360 nan 0.000 0.401 12 L N 2.870 123.996 121.223 -0.162 0.000 2.453 12 L HA 0.293 4.633 4.340 0.000 0.000 0.261 12 L C 0.905 177.668 176.870 -0.178 0.000 1.179 12 L CA -0.368 54.355 54.840 -0.196 0.000 0.813 12 L CB 0.447 42.350 42.059 -0.260 0.000 1.110 12 L HN 0.381 nan 8.230 nan 0.000 0.466 13 R N 1.426 121.815 120.500 -0.184 0.000 2.774 13 R HA 0.174 4.514 4.340 0.000 0.000 0.269 13 R C -2.222 173.985 176.300 -0.156 0.000 1.068 13 R CA -1.498 54.525 56.100 -0.130 0.000 1.180 13 R CB -0.290 29.969 30.300 -0.070 0.000 1.077 13 R HN 0.334 nan 8.270 nan 0.000 0.513 14 P HA -0.045 nan 4.420 nan 0.000 0.261 14 P C -0.944 176.304 177.300 -0.087 0.000 1.183 14 P CA 0.294 63.338 63.100 -0.092 0.000 0.761 14 P CB 0.467 32.123 31.700 -0.074 0.000 0.785 15 V N 6.228 126.089 119.914 -0.088 0.000 2.370 15 V HA 0.360 4.480 4.120 0.000 0.000 0.283 15 V C 0.385 176.489 176.094 0.018 0.000 1.023 15 V CA -0.298 61.980 62.300 -0.038 0.000 0.857 15 V CB 0.940 32.699 31.823 -0.107 0.000 0.985 15 V HN 0.376 nan 8.190 nan 0.000 0.443 16 I N 6.273 126.876 120.570 0.056 0.000 2.436 16 I HA 0.526 4.696 4.170 0.000 0.000 0.289 16 I C -0.635 175.509 176.117 0.045 0.000 1.010 16 I CA -0.373 60.948 61.300 0.034 0.000 1.098 16 I CB 1.915 39.921 38.000 0.010 0.000 1.266 16 I HN 0.404 nan 8.210 nan 0.000 0.434 17 I N 5.404 125.999 120.570 0.040 0.000 2.411 17 I HA 0.294 4.464 4.170 0.000 0.000 0.284 17 I C -0.525 175.610 176.117 0.030 0.000 1.012 17 I CA -0.253 61.069 61.300 0.037 0.000 1.119 17 I CB 1.834 39.870 38.000 0.059 0.000 1.261 17 I HN 0.491 nan 8.210 nan 0.000 0.448 18 T N 6.124 120.690 114.554 0.020 0.000 2.821 18 T HA 0.422 4.772 4.350 0.000 0.000 0.307 18 T C 0.162 174.900 174.700 0.062 0.000 1.034 18 T CA -0.630 61.501 62.100 0.052 0.000 0.953 18 T CB 0.532 69.459 68.868 0.098 0.000 0.968 18 T HN 0.439 nan 8.240 nan 0.000 0.462 19 R N 1.115 121.639 120.500 0.040 0.000 2.637 19 R HA 0.526 4.866 4.340 0.000 0.000 0.269 19 R C 1.320 177.623 176.300 0.004 0.000 1.089 19 R CA -0.029 56.079 56.100 0.014 0.000 1.177 19 R CB 0.309 30.601 30.300 -0.013 0.000 1.091 19 R HN 0.854 nan 8.270 nan 0.000 0.540 20 G N 1.276 110.049 108.800 -0.044 0.000 2.305 20 G HA2 -0.309 3.651 3.960 0.000 0.000 0.287 20 G HA3 -0.309 3.651 3.960 0.000 0.000 0.287 20 G C 0.285 175.182 174.900 -0.005 0.000 1.036 20 G CA 0.539 45.590 45.100 -0.080 0.000 0.887 20 G HN 0.665 nan 8.290 nan 0.000 0.505 21 F N 1.327 121.233 119.950 -0.073 0.000 2.171 21 F HA 0.126 4.653 4.527 0.000 0.000 0.300 21 F C 1.854 177.622 175.800 -0.054 0.000 1.090 21 F CA 2.196 60.163 58.000 -0.056 0.000 1.293 21 F CB 0.153 39.124 39.000 -0.047 0.000 1.013 21 F HN 0.459 nan 8.300 nan 0.000 0.486 22 T N -3.056 111.506 114.554 0.013 0.000 2.926 22 T HA 0.412 4.762 4.350 0.000 0.000 0.289 22 T C 0.309 174.973 174.700 -0.060 0.000 1.054 22 T CA -0.588 61.470 62.100 -0.070 0.000 1.015 22 T CB 1.947 70.817 68.868 0.004 0.000 1.167 22 T HN 0.201 nan 8.240 nan 0.000 0.526 23 E N -0.087 120.074 120.200 -0.065 0.000 2.372 23 E HA 0.112 4.462 4.350 0.000 0.000 0.201 23 E C 1.589 178.170 176.600 -0.030 0.000 0.938 23 E CA -0.127 56.242 56.400 -0.052 0.000 0.944 23 E CB 0.106 29.776 29.700 -0.050 0.000 0.937 23 E HN 0.452 nan 8.360 nan 0.000 0.495 24 N N 1.114 119.795 118.700 -0.031 0.000 2.084 24 N HA -0.020 4.720 4.740 0.000 0.000 0.190 24 N C -1.651 173.825 175.510 -0.056 0.000 1.030 24 N CA 0.844 53.876 53.050 -0.030 0.000 0.849 24 N CB -1.329 37.143 38.487 -0.026 0.000 1.012 24 N HN 0.172 nan 8.380 nan 0.000 0.423 25 P HA 0.223 nan 4.420 nan 0.000 0.277 25 P C 0.192 177.417 177.300 -0.125 0.000 1.240 25 P CA -0.161 62.885 63.100 -0.091 0.000 0.798 25 P CB 0.829 32.497 31.700 -0.054 0.000 0.979 26 A N 2.112 124.792 122.820 -0.235 0.000 1.933 26 A HA 0.148 4.468 4.320 0.000 0.000 0.218 26 A C 1.212 178.811 177.584 0.024 0.000 1.175 26 A CA 1.661 53.535 52.037 -0.272 0.000 0.628 26 A CB -1.103 17.581 19.000 -0.526 0.000 0.814 26 A HN 0.639 nan 8.150 nan 0.000 0.444 27 G N -1.250 107.540 108.800 -0.017 0.000 2.609 27 G HA2 0.479 4.439 3.960 0.000 0.000 0.308 27 G HA3 0.479 4.439 3.960 0.000 0.000 0.308 27 G C -0.905 173.988 174.900 -0.011 0.000 1.369 27 G CA 0.244 45.352 45.100 0.014 0.000 0.958 27 G HN 0.336 nan 8.290 nan 0.000 0.499 28 S N 1.390 117.086 115.700 -0.006 0.000 2.775 28 S HA 0.527 4.997 4.470 0.000 0.000 0.277 28 S C -0.969 173.654 174.600 0.037 0.000 1.156 28 S CA -0.437 57.775 58.200 0.018 0.000 1.081 28 S CB 0.969 64.190 63.200 0.035 0.000 1.054 28 S HN 0.577 nan 8.310 nan 0.000 0.482 29 V N 5.628 125.549 119.914 0.010 0.000 2.443 29 V HA 0.506 4.627 4.120 0.000 0.000 0.293 29 V C -0.493 175.550 176.094 -0.085 0.000 1.021 29 V CA -0.787 61.507 62.300 -0.010 0.000 0.848 29 V CB 1.469 33.285 31.823 -0.011 0.000 0.998 29 V HN 0.781 nan 8.190 nan 0.000 0.424 30 L N 6.744 127.877 121.223 -0.150 0.000 2.261 30 L HA 0.576 4.916 4.340 0.000 0.000 0.289 30 L C -0.415 176.353 176.870 -0.171 0.000 1.059 30 L CA 0.435 55.085 54.840 -0.316 0.000 0.816 30 L CB 0.627 42.272 42.059 -0.690 0.000 1.191 30 L HN 0.665 nan 8.230 nan 0.000 0.431 31 I N 4.419 124.900 120.570 -0.148 0.000 2.460 31 I HA 0.444 4.615 4.170 0.000 0.000 0.298 31 I C -0.777 175.290 176.117 -0.083 0.000 0.989 31 I CA -0.331 60.920 61.300 -0.081 0.000 1.173 31 I CB 1.215 39.164 38.000 -0.084 0.000 1.338 31 I HN 0.675 nan 8.210 nan 0.000 0.456 32 E N 6.832 127.050 120.200 0.030 0.000 2.241 32 E HA 0.324 4.674 4.350 0.000 0.000 0.263 32 E C -1.635 175.159 176.600 0.322 0.000 0.882 32 E CA -0.544 55.898 56.400 0.070 0.000 0.769 32 E CB 1.902 31.607 29.700 0.008 0.000 1.185 32 E HN 0.324 nan 8.360 nan 0.000 0.415 33 F N 2.477 122.403 119.950 -0.041 0.000 2.291 33 F HA 0.349 4.877 4.527 0.000 0.000 0.368 33 F C 1.212 176.997 175.800 -0.026 0.000 1.085 33 F CA -0.452 57.530 58.000 -0.031 0.000 1.165 33 F CB 0.502 39.493 39.000 -0.014 0.000 1.429 33 F HN 0.817 nan 8.300 nan 0.000 0.503 34 G N 3.131 111.975 108.800 0.074 0.000 2.629 34 G HA2 -0.363 3.597 3.960 0.000 0.000 0.313 34 G HA3 -0.363 3.597 3.960 0.000 0.000 0.313 34 G C 1.301 176.141 174.900 -0.100 0.000 1.217 34 G CA 0.484 45.560 45.100 -0.041 0.000 0.994 34 G HN 0.597 nan 8.290 nan 0.000 0.549 35 H N 1.150 120.252 119.070 0.052 0.000 2.535 35 H HA 0.115 4.671 4.556 0.000 0.000 0.273 35 H C 1.155 176.489 175.328 0.010 0.000 0.983 35 H CA 1.208 57.270 56.048 0.025 0.000 1.238 35 H CB -0.161 29.614 29.762 0.022 0.000 1.412 35 H HN 0.333 nan 8.280 nan 0.000 0.562 36 T N 3.027 117.663 114.554 0.136 0.000 2.799 36 T HA 0.130 4.480 4.350 0.000 0.000 0.296 36 T C 0.351 175.048 174.700 -0.005 0.000 0.947 36 T CA 0.171 62.308 62.100 0.061 0.000 1.141 36 T CB 0.413 69.329 68.868 0.079 0.000 0.891 36 T HN 0.207 nan 8.240 nan 0.000 0.533 37 K N 2.789 123.157 120.400 -0.054 0.000 2.358 37 K HA 0.635 4.956 4.320 0.000 0.000 0.260 37 K C -1.176 175.338 176.600 -0.143 0.000 0.956 37 K CA -0.810 55.413 56.287 -0.106 0.000 0.834 37 K CB 2.086 34.519 32.500 -0.112 0.000 1.102 37 K HN 0.263 nan 8.250 nan 0.000 0.431 38 V N 3.623 123.432 119.914 -0.175 0.000 2.531 38 V HA 0.265 4.385 4.120 0.000 0.000 0.301 38 V C -0.975 175.001 176.094 -0.198 0.000 1.034 38 V CA -1.027 61.166 62.300 -0.178 0.000 0.865 38 V CB 1.646 33.371 31.823 -0.164 0.000 0.995 38 V HN 0.571 nan 8.190 nan 0.000 0.424 39 L N 5.897 127.003 121.223 -0.194 0.000 2.260 39 L HA 0.569 4.909 4.340 0.000 0.000 0.289 39 L C -0.299 176.501 176.870 -0.116 0.000 1.057 39 L CA 0.271 55.001 54.840 -0.184 0.000 0.811 39 L CB 0.291 42.254 42.059 -0.162 0.000 1.184 39 L HN 0.813 nan 8.230 nan 0.000 0.429 40 C N 3.550 122.795 119.300 -0.092 0.000 2.322 40 C HA 0.842 5.302 4.460 0.000 0.000 0.324 40 C C 0.420 175.389 174.990 -0.035 0.000 1.284 40 C CA -0.571 58.414 59.018 -0.056 0.000 1.606 40 C CB 0.630 28.342 27.740 -0.047 0.000 2.251 40 C HN 0.899 nan 8.230 nan 0.000 0.502 41 T N -0.208 114.328 114.554 -0.030 0.000 2.907 41 T HA 0.845 5.195 4.350 0.000 0.000 0.292 41 T C -0.725 173.956 174.700 -0.031 0.000 1.043 41 T CA -0.517 61.569 62.100 -0.025 0.000 1.003 41 T CB 1.916 70.772 68.868 -0.020 0.000 1.084 41 T HN 1.036 nan 8.240 nan 0.000 0.483 42 A N 1.695 124.492 122.820 -0.038 0.000 2.332 42 A HA 0.709 5.029 4.320 0.000 0.000 0.300 42 A C -0.140 177.404 177.584 -0.067 0.000 1.153 42 A CA -0.787 51.222 52.037 -0.048 0.000 0.764 42 A CB 1.020 19.993 19.000 -0.046 0.000 1.174 42 A HN 0.779 nan 8.150 nan 0.000 0.467 43 S N 1.094 116.757 115.700 -0.062 0.000 2.462 43 S HA 0.539 5.009 4.470 0.000 0.000 0.294 43 S C -0.157 174.404 174.600 -0.065 0.000 1.144 43 S CA -0.490 57.666 58.200 -0.074 0.000 1.088 43 S CB 1.456 64.627 63.200 -0.049 0.000 1.009 43 S HN 0.569 nan 8.310 nan 0.000 0.484 44 V N 3.787 123.646 119.914 -0.091 0.000 2.427 44 V HA 0.726 4.846 4.120 0.000 0.000 0.286 44 V C 0.541 176.631 176.094 -0.007 0.000 1.034 44 V CA -0.314 61.960 62.300 -0.043 0.000 0.893 44 V CB 1.487 33.286 31.823 -0.040 0.000 0.982 44 V HN 1.078 nan 8.190 nan 0.000 0.452 45 T N 0.178 114.746 114.554 0.022 0.000 2.812 45 T HA 0.466 4.816 4.350 0.000 0.000 0.294 45 T C 0.659 175.387 174.700 0.047 0.000 1.159 45 T CA -0.624 61.497 62.100 0.034 0.000 1.008 45 T CB 1.822 70.709 68.868 0.031 0.000 1.289 45 T HN 0.492 nan 8.240 nan 0.000 0.514 46 E N 0.713 120.939 120.200 0.044 0.000 2.019 46 E HA 0.178 4.528 4.350 0.000 0.000 0.208 46 E C 1.021 177.649 176.600 0.047 0.000 1.030 46 E CA 1.764 58.190 56.400 0.043 0.000 0.856 46 E CB -0.503 29.218 29.700 0.035 0.000 0.781 46 E HN 0.846 nan 8.360 nan 0.000 0.471 47 G N -0.667 108.163 108.800 0.049 0.000 2.695 47 G HA2 0.450 4.410 3.960 0.000 0.000 0.290 47 G HA3 0.450 4.410 3.960 0.000 0.000 0.290 47 G C -0.694 174.246 174.900 0.066 0.000 1.410 47 G CA -0.398 44.734 45.100 0.054 0.000 0.844 47 G HN 0.220 nan 8.290 nan 0.000 0.478 48 V N -0.460 119.496 119.914 0.070 0.000 2.963 48 V HA 0.659 4.779 4.120 0.000 0.000 0.306 48 V C -1.311 174.799 176.094 0.027 0.000 1.077 48 V CA -0.928 61.419 62.300 0.077 0.000 1.124 48 V CB 0.340 32.200 31.823 0.060 0.000 0.987 48 V HN 0.758 nan 8.190 nan 0.000 0.487 58 G N 0.628 109.501 108.800 0.123 0.000 2.653 58 G HA2 0.368 4.328 3.960 0.000 0.000 0.265 58 G HA3 0.368 4.328 3.960 0.000 0.000 0.265 58 G C -1.341 173.731 174.900 0.288 0.000 1.237 58 G CA -0.223 44.972 45.100 0.158 0.000 0.946 58 G HN 0.628 nan 8.290 nan 0.000 0.522 59 W N 0.171 121.482 121.300 0.017 0.000 3.033 59 W HA 0.623 5.283 4.660 0.000 0.000 0.336 59 W C -1.942 174.588 176.519 0.019 0.000 1.173 59 W CA -0.890 56.465 57.345 0.018 0.000 1.185 59 W CB 1.867 31.336 29.460 0.015 0.000 1.425 59 W HN 0.499 nan 8.180 nan 0.000 0.536 60 L N 4.295 124.949 121.223 -0.950 0.000 2.385 60 L HA 0.610 4.950 4.340 0.000 0.000 0.273 60 L C -0.829 175.479 176.870 -0.938 0.000 0.990 60 L CA 0.025 54.442 54.840 -0.705 0.000 0.821 60 L CB 2.359 44.151 42.059 -0.444 0.000 1.279 60 L HN 0.375 nan 8.230 nan 0.000 0.412 61 T N 3.181 117.487 114.554 -0.412 0.000 2.916 61 T HA 0.885 5.235 4.350 0.000 0.000 0.292 61 T C -1.217 173.420 174.700 -0.106 0.000 1.055 61 T CA -0.166 61.812 62.100 -0.202 0.000 1.009 61 T CB 1.647 70.528 68.868 0.020 0.000 1.118 61 T HN 0.819 nan 8.240 nan 0.000 0.497 62 A N 2.823 125.614 122.820 -0.050 0.000 2.422 62 A HA 0.793 5.113 4.320 0.000 0.000 0.302 62 A C -1.078 176.521 177.584 0.025 0.000 1.041 62 A CA -0.668 51.359 52.037 -0.017 0.000 0.708 62 A CB 1.355 20.341 19.000 -0.023 0.000 1.257 62 A HN 0.800 nan 8.150 nan 0.000 0.414 63 E N 0.591 120.814 120.200 0.038 0.000 2.256 63 E HA 0.406 4.756 4.350 0.000 0.000 0.268 63 E C -1.910 174.749 176.600 0.099 0.000 0.877 63 E CA -0.429 56.010 56.400 0.065 0.000 0.757 63 E CB 2.513 32.236 29.700 0.039 0.000 1.183 63 E HN 0.657 nan 8.360 nan 0.000 0.418 64 Y N 2.082 122.372 120.300 -0.016 0.000 2.468 64 Y HA 0.744 5.294 4.550 0.000 0.000 0.342 64 Y C -1.261 174.628 175.900 -0.019 0.000 1.021 64 Y CA -0.603 57.483 58.100 -0.023 0.000 1.079 64 Y CB 1.448 39.893 38.460 -0.025 0.000 1.226 64 Y HN 0.617 nan 8.280 nan 0.000 0.460 65 A N 6.265 128.703 122.820 -0.637 0.000 2.605 65 A HA 0.623 4.943 4.320 0.000 0.000 0.294 65 A C -1.751 175.490 177.584 -0.572 0.000 1.062 65 A CA -1.026 50.755 52.037 -0.427 0.000 0.682 65 A CB 1.403 20.300 19.000 -0.171 0.000 1.278 65 A HN 0.760 nan 8.150 nan 0.000 0.410 66 M N 2.779 122.187 119.600 -0.321 0.000 2.205 66 M HA 0.384 4.865 4.480 0.000 0.000 0.344 66 M C -0.548 175.671 176.300 -0.136 0.000 1.085 66 M CA -0.418 54.745 55.300 -0.229 0.000 1.001 66 M CB 1.290 33.825 32.600 -0.109 0.000 1.626 66 M HN 0.597 nan 8.290 nan 0.000 0.442 67 L N 4.406 125.552 121.223 -0.129 0.000 2.514 67 L HA 0.006 4.346 4.340 0.000 0.000 0.280 67 L C -1.327 175.502 176.870 -0.069 0.000 1.223 67 L CA -1.137 53.650 54.840 -0.088 0.000 0.864 67 L CB 0.150 42.159 42.059 -0.083 0.000 1.118 67 L HN 0.425 nan 8.230 nan 0.000 0.494 68 P HA -0.177 nan 4.420 nan 0.000 0.216 68 P C 1.363 178.636 177.300 -0.046 0.000 1.150 68 P CA 1.306 64.382 63.100 -0.039 0.000 0.843 68 P CB 0.194 31.876 31.700 -0.030 0.000 0.787 69 S N -1.824 113.844 115.700 -0.054 0.000 2.593 69 S HA 0.234 4.704 4.470 0.000 0.000 0.217 69 S C 1.886 176.433 174.600 -0.089 0.000 0.966 69 S CA 0.388 58.550 58.200 -0.062 0.000 0.914 69 S CB -0.860 62.309 63.200 -0.053 0.000 0.776 69 S HN 0.071 nan 8.310 nan 0.000 0.523 70 A N 2.366 125.130 122.820 -0.093 0.000 1.902 70 A HA 0.063 4.383 4.320 0.000 0.000 0.217 70 A C 1.676 179.163 177.584 -0.163 0.000 1.181 70 A CA 1.504 53.471 52.037 -0.117 0.000 0.623 70 A CB -1.563 17.375 19.000 -0.104 0.000 0.818 70 A HN 0.716 nan 8.150 nan 0.000 0.443 71 T N -3.301 111.177 114.554 -0.128 0.000 2.899 71 T HA 0.301 4.651 4.350 0.000 0.000 0.295 71 T C 0.864 175.452 174.700 -0.187 0.000 1.033 71 T CA -0.058 61.955 62.100 -0.146 0.000 1.084 71 T CB 0.383 69.226 68.868 -0.042 0.000 0.979 71 T HN 0.387 nan 8.240 nan 0.000 0.532 72 H N 1.192 120.132 119.070 -0.217 0.000 2.353 72 H HA -0.064 4.492 4.556 0.000 0.000 0.298 72 H C 1.380 176.630 175.328 -0.129 0.000 1.103 72 H CA 1.835 57.754 56.048 -0.215 0.000 1.293 72 H CB -0.222 29.324 29.762 -0.360 0.000 1.372 72 H HN 0.768 nan 8.280 nan 0.000 0.501 73 S N 0.760 116.469 115.700 0.016 0.000 2.437 73 S HA 0.305 4.775 4.470 0.000 0.000 0.305 73 S C 0.034 174.628 174.600 -0.010 0.000 1.109 73 S CA -1.020 57.182 58.200 0.003 0.000 1.099 73 S CB 2.627 65.836 63.200 0.015 0.000 1.004 73 S HN 0.274 nan 8.310 nan 0.000 0.475 74 R N 2.422 122.912 120.500 -0.017 0.000 2.494 74 R HA 0.063 4.403 4.340 0.000 0.000 0.291 74 R C 0.352 176.647 176.300 -0.009 0.000 0.953 74 R CA 0.445 56.533 56.100 -0.020 0.000 1.098 74 R CB 0.065 30.354 30.300 -0.018 0.000 0.911 74 R HN 0.895 nan 8.270 nan 0.000 0.407 75 S N 2.975 118.669 115.700 -0.010 0.000 2.687 75 S HA 0.233 4.703 4.470 0.000 0.000 0.283 75 S C -0.475 174.124 174.600 -0.003 0.000 1.170 75 S CA -1.079 57.122 58.200 0.000 0.000 1.008 75 S CB 1.615 64.819 63.200 0.007 0.000 1.026 75 S HN 0.582 nan 8.310 nan 0.000 0.541 76 D N 1.075 121.477 120.400 0.003 0.000 2.350 76 D HA 0.161 4.801 4.640 0.000 0.000 0.249 76 D C 0.193 176.492 176.300 -0.001 0.000 1.119 76 D CA -0.006 53.995 54.000 0.001 0.000 0.886 76 D CB 0.676 41.479 40.800 0.005 0.000 1.195 76 D HN 0.492 nan 8.370 nan 0.000 0.437 77 R N 1.826 122.323 120.500 -0.005 0.000 2.449 77 R HA -0.026 4.314 4.340 0.000 0.000 0.296 77 R C 1.068 177.367 176.300 -0.002 0.000 1.047 77 R CA 0.130 56.225 56.100 -0.008 0.000 1.018 77 R CB 0.460 30.754 30.300 -0.011 0.000 0.962 77 R HN 0.463 nan 8.270 nan 0.000 0.428 78 E N 1.179 121.378 120.200 -0.001 0.000 2.110 78 E HA -0.213 4.137 4.350 0.000 0.000 0.193 78 E C 1.806 178.409 176.600 0.005 0.000 0.988 78 E CA 1.859 58.263 56.400 0.006 0.000 0.804 78 E CB 0.131 29.838 29.700 0.011 0.000 0.745 78 E HN 0.786 nan 8.360 nan 0.000 0.458 79 S N 0.331 116.032 115.700 0.001 0.000 2.382 79 S HA -0.137 4.333 4.470 0.000 0.000 0.228 79 S C 2.174 176.775 174.600 0.002 0.000 1.027 79 S CA 1.109 59.310 58.200 0.002 0.000 0.991 79 S CB -0.482 62.717 63.200 -0.002 0.000 0.823 79 S HN 0.058 nan 8.310 nan 0.000 0.469 80 V N 2.035 121.949 119.914 0.000 0.000 2.453 80 V HA -0.026 4.094 4.120 0.000 0.000 0.247 80 V C 2.952 179.048 176.094 0.003 0.000 1.048 80 V CA 1.600 63.901 62.300 0.001 0.000 1.049 80 V CB -0.741 31.081 31.823 -0.001 0.000 0.672 80 V HN 0.444 nan 8.190 nan 0.000 0.457 81 R N -0.053 120.449 120.500 0.005 0.000 2.096 81 R HA -0.041 4.299 4.340 0.000 0.000 0.235 81 R C 1.822 178.127 176.300 0.008 0.000 1.127 81 R CA 1.148 57.253 56.100 0.007 0.000 0.968 81 R CB -0.338 29.968 30.300 0.009 0.000 0.861 81 R HN 0.633 nan 8.270 nan 0.000 0.440 82 G N 1.066 109.871 108.800 0.008 0.000 2.144 82 G HA2 -0.273 3.688 3.960 0.000 0.000 0.218 82 G HA3 -0.273 3.688 3.960 0.000 0.000 0.218 82 G C -0.129 174.778 174.900 0.011 0.000 0.988 82 G CA 0.239 45.344 45.100 0.009 0.000 0.659 82 G HN 0.503 nan 8.290 nan 0.000 0.522 83 R N -1.092 119.416 120.500 0.013 0.000 2.634 83 R HA 0.667 5.007 4.340 0.000 0.000 0.263 83 R C -0.886 175.426 176.300 0.020 0.000 1.060 83 R CA -1.245 54.865 56.100 0.016 0.000 0.898 83 R CB 0.667 30.976 30.300 0.016 0.000 1.253 83 R HN 0.156 nan 8.270 nan 0.000 0.461 84 L N 2.744 123.982 121.223 0.024 0.000 2.380 84 L HA 0.275 4.615 4.340 0.000 0.000 0.273 84 L C 0.675 177.565 176.870 0.033 0.000 1.138 84 L CA -0.499 54.360 54.840 0.032 0.000 0.832 84 L CB 1.459 43.539 42.059 0.036 0.000 1.124 84 L HN 0.906 nan 8.230 nan 0.000 0.454 85 S N 1.574 117.297 115.700 0.040 0.000 2.579 85 S HA 0.134 4.604 4.470 0.000 0.000 0.275 85 S C 1.272 175.895 174.600 0.038 0.000 1.345 85 S CA -0.264 57.960 58.200 0.039 0.000 1.031 85 S CB 1.454 64.682 63.200 0.047 0.000 0.892 85 S HN 0.785 nan 8.310 nan 0.000 0.529 86 G N 1.314 110.132 108.800 0.030 0.000 2.422 86 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 86 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 86 G C 1.420 176.332 174.900 0.019 0.000 1.146 86 G CA 0.736 45.850 45.100 0.023 0.000 0.769 86 G HN 0.847 nan 8.290 nan 0.000 0.547 87 R N -0.053 120.460 120.500 0.021 0.000 2.105 87 R HA -0.097 4.243 4.340 0.000 0.000 0.239 87 R C 2.409 178.710 176.300 0.001 0.000 1.135 87 R CA 1.955 58.058 56.100 0.005 0.000 0.967 87 R CB -0.656 29.657 30.300 0.022 0.000 0.861 87 R HN 0.309 nan 8.270 nan 0.000 0.442 88 T N 1.183 115.773 114.554 0.060 0.000 2.674 88 T HA -0.140 4.210 4.350 0.000 0.000 0.265 88 T C 1.799 176.541 174.700 0.070 0.000 1.039 88 T CA 1.575 63.747 62.100 0.120 0.000 1.150 88 T CB -0.131 68.820 68.868 0.138 0.000 0.864 88 T HN 0.436 nan 8.240 nan 0.000 0.427 89 Q N 0.527 120.355 119.800 0.047 0.000 2.119 89 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 89 Q C 2.407 178.415 176.000 0.013 0.000 0.972 89 Q CA 1.223 57.047 55.803 0.036 0.000 0.847 89 Q CB -0.201 28.558 28.738 0.034 0.000 0.903 89 Q HN 0.655 nan 8.270 nan 0.000 0.433 90 E N 1.261 121.458 120.200 -0.006 0.000 2.038 90 E HA -0.217 4.133 4.350 0.000 0.000 0.195 90 E C 1.978 178.542 176.600 -0.060 0.000 1.000 90 E CA 1.164 57.549 56.400 -0.025 0.000 0.803 90 E CB -0.107 29.575 29.700 -0.030 0.000 0.750 90 E HN 0.340 nan 8.360 nan 0.000 0.448 91 I N 0.803 121.300 120.570 -0.122 0.000 2.252 91 I HA -0.226 3.944 4.170 0.000 0.000 0.245 91 I C 2.606 178.651 176.117 -0.121 0.000 1.102 91 I CA 0.901 62.069 61.300 -0.220 0.000 1.385 91 I CB -0.294 37.364 38.000 -0.570 0.000 1.064 91 I HN 0.101 nan 8.210 nan 0.000 0.414 92 S N 0.717 116.397 115.700 -0.032 0.000 2.359 92 S HA -0.201 4.269 4.470 0.000 0.000 0.224 92 S C 2.069 176.678 174.600 0.015 0.000 1.035 92 S CA 1.431 59.652 58.200 0.036 0.000 1.018 92 S CB -0.311 62.932 63.200 0.072 0.000 0.876 92 S HN 0.393 nan 8.310 nan 0.000 0.448 93 R N 0.445 120.951 120.500 0.010 0.000 2.073 93 R HA -0.024 4.316 4.340 0.000 0.000 0.234 93 R C 2.380 178.680 176.300 0.001 0.000 1.134 93 R CA 1.200 57.311 56.100 0.018 0.000 0.952 93 R CB -0.636 29.679 30.300 0.026 0.000 0.850 93 R HN 0.279 nan 8.270 nan 0.000 0.433 94 L N 1.327 122.540 121.223 -0.017 0.000 2.042 94 L HA -0.168 4.173 4.340 0.000 0.000 0.210 94 L C 1.953 178.810 176.870 -0.022 0.000 1.076 94 L CA 1.716 56.542 54.840 -0.023 0.000 0.749 94 L CB -0.295 41.737 42.059 -0.045 0.000 0.893 94 L HN 0.155 nan 8.230 nan 0.000 0.432 95 I N -0.591 119.963 120.570 -0.026 0.000 2.179 95 I HA -0.223 3.947 4.170 0.000 0.000 0.242 95 I C 2.518 178.622 176.117 -0.022 0.000 1.088 95 I CA 1.312 62.603 61.300 -0.014 0.000 1.357 95 I CB -1.254 36.748 38.000 0.004 0.000 1.051 95 I HN 0.435 nan 8.210 nan 0.000 0.409 96 G N 0.467 109.246 108.800 -0.035 0.000 2.446 96 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 96 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 96 G C 1.841 176.687 174.900 -0.089 0.000 1.168 96 G CA 0.546 45.596 45.100 -0.084 0.000 0.771 96 G HN 0.240 nan 8.290 nan 0.000 0.551 97 R N 0.156 120.632 120.500 -0.039 0.000 2.073 97 R HA -0.059 4.281 4.340 0.000 0.000 0.234 97 R C 3.017 179.308 176.300 -0.014 0.000 1.134 97 R CA 1.514 57.603 56.100 -0.018 0.000 0.952 97 R CB -0.346 29.961 30.300 0.012 0.000 0.850 97 R HN 0.365 nan 8.270 nan 0.000 0.433 98 S N 1.172 116.869 115.700 -0.006 0.000 2.359 98 S HA -0.183 4.287 4.470 0.000 0.000 0.223 98 S C 1.937 176.547 174.600 0.016 0.000 1.039 98 S CA 1.390 59.594 58.200 0.007 0.000 1.042 98 S CB -0.314 62.892 63.200 0.009 0.000 0.915 98 S HN 0.275 nan 8.310 nan 0.000 0.439 99 L N 0.790 122.021 121.223 0.013 0.000 2.046 99 L HA -0.066 4.274 4.340 0.000 0.000 0.208 99 L C 2.618 179.494 176.870 0.009 0.000 1.077 99 L CA 1.186 56.050 54.840 0.040 0.000 0.747 99 L CB -0.442 41.629 42.059 0.021 0.000 0.896 99 L HN 0.225 nan 8.230 nan 0.000 0.432 100 R N -0.050 120.420 120.500 -0.050 0.000 2.237 100 R HA -0.071 4.269 4.340 0.000 0.000 0.219 100 R C 2.187 178.484 176.300 -0.005 0.000 1.080 100 R CA 0.898 56.959 56.100 -0.064 0.000 0.995 100 R CB -0.292 29.926 30.300 -0.135 0.000 0.875 100 R HN 0.327 nan 8.270 nan 0.000 0.462 101 A N -0.216 122.609 122.820 0.009 0.000 2.119 101 A HA -0.073 4.247 4.320 0.000 0.000 0.217 101 A C 1.502 179.101 177.584 0.025 0.000 1.153 101 A CA 0.670 52.719 52.037 0.020 0.000 0.692 101 A CB 0.085 19.096 19.000 0.018 0.000 0.799 101 A HN 0.364 nan 8.150 nan 0.000 0.458 102 c N 0.060 118.684 118.600 0.039 0.000 2.863 102 c HA 0.537 5.107 4.570 0.000 0.000 0.284 102 c C 0.104 174.240 174.090 0.076 0.000 1.426 102 c CA -0.631 55.731 56.329 0.055 0.000 1.782 102 c CB -1.733 40.814 42.510 0.062 0.000 2.554 102 c HN 0.444 nan 8.230 nan 0.000 0.566 103 I N 0.446 121.047 120.570 0.051 0.000 2.545 103 I HA 0.314 4.484 4.170 0.000 0.000 0.292 103 I C -0.811 175.328 176.117 0.037 0.000 1.040 103 I CA -0.141 61.184 61.300 0.043 0.000 1.068 103 I CB 1.553 39.566 38.000 0.022 0.000 1.251 103 I HN -0.056 nan 8.210 nan 0.000 0.424 104 D N 6.336 126.758 120.400 0.037 0.000 2.456 104 D HA 0.258 4.898 4.640 0.000 0.000 0.219 104 D C 1.010 177.336 176.300 0.044 0.000 1.126 104 D CA -0.159 53.865 54.000 0.039 0.000 0.890 104 D CB 1.045 41.865 40.800 0.033 0.000 1.025 104 D HN 0.490 nan 8.370 nan 0.000 0.511 105 L N 2.607 123.864 121.223 0.058 0.000 2.187 105 L HA -0.207 4.134 4.340 0.000 0.000 0.213 105 L C 2.440 179.351 176.870 0.068 0.000 1.100 105 L CA 1.179 56.064 54.840 0.074 0.000 0.765 105 L CB -0.319 41.814 42.059 0.124 0.000 0.904 105 L HN 0.370 nan 8.230 nan 0.000 0.437 106 A N 0.295 123.150 122.820 0.058 0.000 1.877 106 A HA -0.131 4.189 4.320 0.000 0.000 0.216 106 A C 2.496 180.102 177.584 0.037 0.000 1.186 106 A CA 1.543 53.608 52.037 0.046 0.000 0.620 106 A CB -0.682 18.341 19.000 0.039 0.000 0.822 106 A HN 0.380 nan 8.150 nan 0.000 0.443 107 A N -1.250 121.590 122.820 0.033 0.000 2.225 107 A HA 0.082 4.402 4.320 0.000 0.000 0.215 107 A C 1.886 179.485 177.584 0.025 0.000 1.164 107 A CA 1.535 53.588 52.037 0.025 0.000 0.710 107 A CB -0.375 18.639 19.000 0.023 0.000 0.780 107 A HN 0.656 nan 8.150 nan 0.000 0.473 108 L N -1.783 119.460 121.223 0.033 0.000 2.556 108 L HA 0.415 4.755 4.340 0.000 0.000 0.226 108 L C 1.047 177.940 176.870 0.038 0.000 1.089 108 L CA 1.349 56.210 54.840 0.034 0.000 0.864 108 L CB -0.485 41.597 42.059 0.039 0.000 1.067 108 L HN 0.651 nan 8.230 nan 0.000 0.477 109 G N 0.914 109.738 108.800 0.040 0.000 2.870 109 G HA2 -0.255 3.706 3.960 0.000 0.000 0.685 109 G HA3 -0.255 3.706 3.960 0.000 0.000 0.685 109 G C -0.339 174.592 174.900 0.051 0.000 1.556 109 G CA -0.128 44.996 45.100 0.040 0.000 1.042 109 G HN 0.429 nan 8.290 nan 0.000 0.592 110 E N 1.673 121.902 120.200 0.049 0.000 3.025 110 E HA 0.091 4.441 4.350 0.000 0.000 0.248 110 E C 0.456 177.092 176.600 0.060 0.000 0.938 110 E CA 0.805 57.239 56.400 0.057 0.000 0.958 110 E CB 0.025 29.750 29.700 0.042 0.000 0.898 110 E HN 0.506 nan 8.360 nan 0.000 0.537 111 N N 1.421 120.168 118.700 0.079 0.000 4.104 111 N HA 0.193 4.933 4.740 0.000 0.000 0.214 111 N C -1.581 173.986 175.510 0.095 0.000 1.270 111 N CA -0.482 52.612 53.050 0.074 0.000 0.894 111 N CB 2.008 40.532 38.487 0.061 0.000 1.495 111 N HN 0.185 nan 8.380 nan 0.000 0.506 112 T N 1.280 115.882 114.554 0.080 0.000 2.879 112 T HA 0.598 4.948 4.350 0.000 0.000 0.290 112 T C -0.240 174.478 174.700 0.031 0.000 0.993 112 T CA -0.361 61.789 62.100 0.084 0.000 0.975 112 T CB 0.928 69.868 68.868 0.119 0.000 0.981 112 T HN 0.275 nan 8.240 nan 0.000 0.439 113 I N 2.774 123.338 120.570 -0.010 0.000 2.328 113 I HA 0.543 4.713 4.170 0.000 0.000 0.287 113 I C 0.361 176.442 176.117 -0.059 0.000 1.012 113 I CA -0.969 60.308 61.300 -0.038 0.000 1.195 113 I CB 1.270 39.239 38.000 -0.053 0.000 1.350 113 I HN 0.649 nan 8.210 nan 0.000 0.464 114 A N 8.273 131.071 122.820 -0.037 0.000 2.279 114 A HA 0.585 4.905 4.320 0.000 0.000 0.306 114 A C -0.257 177.304 177.584 -0.039 0.000 1.300 114 A CA -0.447 51.571 52.037 -0.033 0.000 0.925 114 A CB 0.155 19.149 19.000 -0.009 0.000 1.152 114 A HN 0.537 nan 8.150 nan 0.000 0.544 115 I N 2.866 123.409 120.570 -0.045 0.000 2.342 115 I HA 0.271 4.441 4.170 0.000 0.000 0.291 115 I C -0.408 175.698 176.117 -0.018 0.000 1.010 115 I CA -0.148 61.132 61.300 -0.034 0.000 1.308 115 I CB 1.062 39.039 38.000 -0.037 0.000 1.400 115 I HN 0.534 nan 8.210 nan 0.000 0.488 116 D N 6.111 126.499 120.400 -0.020 0.000 2.492 116 D HA 0.305 4.945 4.640 0.000 0.000 0.248 116 D C -1.107 175.174 176.300 -0.031 0.000 1.101 116 D CA -0.055 53.933 54.000 -0.021 0.000 0.840 116 D CB 2.297 43.081 40.800 -0.027 0.000 1.209 116 D HN 0.406 nan 8.370 nan 0.000 0.524 117 C N 2.421 121.702 119.300 -0.032 0.000 2.335 117 C HA 0.352 4.812 4.460 0.000 0.000 0.318 117 C C -0.316 174.565 174.990 -0.182 0.000 1.150 117 C CA -0.930 58.052 59.018 -0.060 0.000 1.466 117 C CB -0.198 27.564 27.740 0.036 0.000 2.024 117 C HN 0.459 nan 8.230 nan 0.000 0.429 118 D N 1.761 122.051 120.400 -0.183 0.000 2.381 118 D HA 0.373 5.013 4.640 0.000 0.000 0.235 118 D C -0.317 175.842 176.300 -0.234 0.000 1.068 118 D CA -0.220 53.639 54.000 -0.236 0.000 0.832 118 D CB 1.449 42.157 40.800 -0.152 0.000 1.101 118 D HN 0.264 nan 8.370 nan 0.000 0.515 119 V N 4.247 123.980 119.914 -0.302 0.000 2.470 119 V HA 0.038 4.158 4.120 0.000 0.000 0.276 119 V C 1.325 177.323 176.094 -0.160 0.000 1.040 119 V CA 0.044 62.214 62.300 -0.216 0.000 1.008 119 V CB 0.677 32.375 31.823 -0.208 0.000 0.990 119 V HN 0.616 nan 8.190 nan 0.000 0.477 120 L N 3.060 124.201 121.223 -0.137 0.000 2.249 120 L HA 0.236 4.576 4.340 0.000 0.000 0.207 120 L C 0.992 177.802 176.870 -0.100 0.000 1.090 120 L CA 0.772 55.545 54.840 -0.113 0.000 0.802 120 L CB 0.077 42.065 42.059 -0.117 0.000 0.947 120 L HN 0.675 nan 8.230 nan 0.000 0.453 121 Q N 0.124 119.865 119.800 -0.098 0.000 2.268 121 Q HA 0.579 4.919 4.340 0.000 0.000 0.266 121 Q C -1.640 174.311 176.000 -0.082 0.000 1.006 121 Q CA -0.425 55.320 55.803 -0.097 0.000 0.824 121 Q CB 2.550 31.244 28.738 -0.074 0.000 1.306 121 Q HN 0.139 nan 8.270 nan 0.000 0.424 122 A N 3.047 125.802 122.820 -0.109 0.000 2.249 122 A HA 0.452 4.772 4.320 0.000 0.000 0.314 122 A C -0.703 176.856 177.584 -0.042 0.000 1.290 122 A CA -0.315 51.693 52.037 -0.047 0.000 0.893 122 A CB 0.724 19.713 19.000 -0.018 0.000 1.165 122 A HN 0.704 nan 8.150 nan 0.000 0.530 123 D N 2.122 122.566 120.400 0.074 0.000 2.952 123 D HA 0.434 5.074 4.640 0.000 0.000 0.373 123 D C 0.394 176.829 176.300 0.224 0.000 1.360 123 D CA 0.951 55.060 54.000 0.181 0.000 0.788 123 D CB 0.006 40.907 40.800 0.168 0.000 1.192 123 D HN 1.361 nan 8.370 nan 0.000 0.462 124 G N -0.490 108.442 108.800 0.221 0.000 2.722 124 G HA2 0.336 4.296 3.960 0.000 0.000 0.686 124 G HA3 0.336 4.296 3.960 0.000 0.000 0.686 124 G C 0.806 175.792 174.900 0.143 0.000 1.282 124 G CA -0.082 45.125 45.100 0.178 0.000 0.817 124 G HN 1.174 nan 8.290 nan 0.000 0.605 125 G N 0.109 108.976 108.800 0.112 0.000 2.249 125 G HA2 0.021 3.981 3.960 0.000 0.000 0.273 125 G HA3 0.021 3.981 3.960 0.000 0.000 0.273 125 G C 1.594 176.513 174.900 0.031 0.000 1.036 125 G CA 1.759 46.923 45.100 0.105 0.000 0.824 125 G HN 2.650 nan 8.290 nan 0.000 0.504 126 T N -1.754 112.824 114.554 0.040 0.000 2.904 126 T HA -0.077 4.273 4.350 0.000 0.000 0.267 126 T C 2.285 177.009 174.700 0.039 0.000 1.059 126 T CA 1.558 63.678 62.100 0.035 0.000 1.137 126 T CB -0.170 68.781 68.868 0.140 0.000 0.879 126 T HN 0.842 nan 8.240 nan 0.000 0.467 127 R N 1.549 122.046 120.500 -0.006 0.000 2.119 127 R HA -0.005 4.335 4.340 0.000 0.000 0.222 127 R C 2.414 178.664 176.300 -0.083 0.000 1.088 127 R CA 1.591 57.636 56.100 -0.091 0.000 0.984 127 R CB -1.173 28.982 30.300 -0.241 0.000 0.884 127 R HN 0.548 nan 8.270 nan 0.000 0.447 128 T N -1.471 113.040 114.554 -0.072 0.000 2.896 128 T HA 0.166 4.516 4.350 0.000 0.000 0.263 128 T C 2.235 176.826 174.700 -0.182 0.000 1.050 128 T CA 0.658 62.730 62.100 -0.047 0.000 1.140 128 T CB -0.101 68.806 68.868 0.066 0.000 0.877 128 T HN 0.315 nan 8.240 nan 0.000 0.457 129 A N 2.009 124.532 122.820 -0.496 0.000 1.902 129 A HA 0.322 4.642 4.320 0.000 0.000 0.217 129 A C 2.803 180.131 177.584 -0.427 0.000 1.181 129 A CA 1.812 53.233 52.037 -1.026 0.000 0.623 129 A CB -1.389 16.896 19.000 -1.192 0.000 0.818 129 A HN 0.706 nan 8.150 nan 0.000 0.443 130 A N -0.044 122.651 122.820 -0.209 0.000 1.902 130 A HA -0.081 4.239 4.320 0.000 0.000 0.217 130 A C 2.126 179.686 177.584 -0.039 0.000 1.181 130 A CA 1.541 53.536 52.037 -0.069 0.000 0.623 130 A CB -0.590 18.464 19.000 0.090 0.000 0.818 130 A HN 0.507 nan 8.150 nan 0.000 0.443 131 I N -0.561 119.985 120.570 -0.039 0.000 2.202 131 I HA -0.212 3.958 4.170 0.000 0.000 0.242 131 I C 2.587 178.724 176.117 0.033 0.000 1.091 131 I CA 1.751 63.053 61.300 0.002 0.000 1.368 131 I CB -0.752 37.246 38.000 -0.005 0.000 1.058 131 I HN 0.250 nan 8.210 nan 0.000 0.410 132 T N 0.474 115.030 114.554 0.004 0.000 2.720 132 T HA -0.134 4.216 4.350 0.000 0.000 0.268 132 T C 1.887 176.642 174.700 0.092 0.000 1.037 132 T CA 1.577 63.714 62.100 0.061 0.000 1.144 132 T CB -0.720 68.214 68.868 0.109 0.000 0.864 132 T HN 0.587 nan 8.240 nan 0.000 0.444 133 G N 0.906 109.712 108.800 0.010 0.000 2.403 133 G HA2 0.056 4.016 3.960 0.000 0.000 0.216 133 G HA3 0.056 4.016 3.960 0.000 0.000 0.216 133 G C 1.855 176.776 174.900 0.035 0.000 1.154 133 G CA 0.758 45.865 45.100 0.012 0.000 0.784 133 G HN 0.566 nan 8.290 nan 0.000 0.538 134 A N 0.170 123.010 122.820 0.034 0.000 1.940 134 A HA -0.118 4.202 4.320 0.000 0.000 0.219 134 A C 2.186 179.810 177.584 0.067 0.000 1.176 134 A CA 1.808 53.867 52.037 0.036 0.000 0.631 134 A CB -0.700 18.321 19.000 0.035 0.000 0.814 134 A HN 0.508 nan 8.150 nan 0.000 0.446 135 Y N 0.626 120.936 120.300 0.016 0.000 2.181 135 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 135 Y C 2.291 178.218 175.900 0.044 0.000 1.146 135 Y CA 1.886 60.007 58.100 0.035 0.000 1.164 135 Y CB -0.346 38.153 38.460 0.065 0.000 0.982 135 Y HN 0.064 nan 8.280 nan 0.000 0.515 136 V N 0.519 120.441 119.914 0.014 0.000 2.407 136 V HA -0.326 3.794 4.120 0.000 0.000 0.248 136 V C 2.671 178.711 176.094 -0.090 0.000 1.055 136 V CA 1.778 64.046 62.300 -0.052 0.000 1.049 136 V CB -1.598 30.261 31.823 0.060 0.000 0.662 136 V HN 0.573 nan 8.190 nan 0.000 0.455 137 A N -0.024 122.764 122.820 -0.054 0.000 1.930 137 A HA -0.169 4.151 4.320 0.000 0.000 0.217 137 A C 2.154 179.698 177.584 -0.067 0.000 1.175 137 A CA 1.953 53.967 52.037 -0.039 0.000 0.627 137 A CB -0.527 18.457 19.000 -0.026 0.000 0.815 137 A HN 0.477 nan 8.150 nan 0.000 0.443 138 L N -0.161 120.989 121.223 -0.122 0.000 2.046 138 L HA -0.048 4.292 4.340 0.000 0.000 0.208 138 L C 2.564 179.329 176.870 -0.175 0.000 1.077 138 L CA 2.238 56.994 54.840 -0.140 0.000 0.747 138 L CB -0.789 41.180 42.059 -0.151 0.000 0.896 138 L HN 0.316 nan 8.230 nan 0.000 0.432 139 A N -0.710 121.929 122.820 -0.301 0.000 1.902 139 A HA -0.223 4.097 4.320 0.000 0.000 0.217 139 A C 2.027 179.575 177.584 -0.060 0.000 1.181 139 A CA 1.906 53.804 52.037 -0.233 0.000 0.623 139 A CB -0.905 17.912 19.000 -0.305 0.000 0.818 139 A HN 0.543 nan 8.150 nan 0.000 0.443 140 D N -0.117 120.288 120.400 0.008 0.000 2.218 140 D HA -0.012 4.628 4.640 0.000 0.000 0.204 140 D C 2.149 178.546 176.300 0.161 0.000 0.976 140 D CA 1.292 55.397 54.000 0.175 0.000 0.853 140 D CB -0.275 40.668 40.800 0.239 0.000 0.939 140 D HN 0.439 nan 8.370 nan 0.000 0.481 141 A N 0.358 123.214 122.820 0.060 0.000 1.930 141 A HA -0.094 4.227 4.320 0.000 0.000 0.217 141 A C 2.500 180.120 177.584 0.059 0.000 1.175 141 A CA 0.869 52.932 52.037 0.043 0.000 0.627 141 A CB -0.573 18.418 19.000 -0.015 0.000 0.815 141 A HN 0.129 nan 8.150 nan 0.000 0.443 142 V N -0.283 119.637 119.914 0.011 0.000 2.307 142 V HA -0.224 3.896 4.120 0.000 0.000 0.245 142 V C 2.747 178.835 176.094 -0.011 0.000 1.045 142 V CA 2.480 64.781 62.300 0.001 0.000 1.024 142 V CB -1.250 30.559 31.823 -0.024 0.000 0.651 142 V HN 0.591 nan 8.190 nan 0.000 0.449 143 T N -0.863 113.671 114.554 -0.032 0.000 2.699 143 T HA -0.307 4.044 4.350 0.000 0.000 0.268 143 T C 1.698 176.283 174.700 -0.190 0.000 1.036 143 T CA 2.476 64.510 62.100 -0.110 0.000 1.147 143 T CB -0.430 68.363 68.868 -0.126 0.000 0.862 143 T HN 0.611 nan 8.240 nan 0.000 0.446 144 Y N 1.300 121.431 120.300 -0.282 0.000 2.114 144 Y HA -0.067 4.483 4.550 0.000 0.000 0.284 144 Y C 2.129 177.943 175.900 -0.144 0.000 1.143 144 Y CA 1.209 59.149 58.100 -0.267 0.000 1.135 144 Y CB -0.399 37.986 38.460 -0.125 0.000 0.980 144 Y HN 0.103 nan 8.280 nan 0.000 0.499 145 L N -0.923 120.370 121.223 0.117 0.000 2.131 145 L HA -0.247 4.093 4.340 0.000 0.000 0.210 145 L C 2.795 179.631 176.870 -0.056 0.000 1.092 145 L CA 1.552 56.424 54.840 0.054 0.000 0.759 145 L CB -0.664 41.441 42.059 0.078 0.000 0.903 145 L HN 0.243 nan 8.230 nan 0.000 0.435 146 S N -0.476 115.178 115.700 -0.076 0.000 2.355 146 S HA -0.155 4.316 4.470 0.000 0.000 0.222 146 S C 2.118 176.642 174.600 -0.127 0.000 1.031 146 S CA 1.200 59.349 58.200 -0.085 0.000 0.993 146 S CB -0.073 63.082 63.200 -0.075 0.000 0.859 146 S HN 0.462 nan 8.310 nan 0.000 0.453 147 A N 0.723 123.424 122.820 -0.200 0.000 2.019 147 A HA 0.241 4.562 4.320 0.000 0.000 0.219 147 A C 2.123 179.569 177.584 -0.229 0.000 1.164 147 A CA 1.631 53.531 52.037 -0.228 0.000 0.644 147 A CB -0.824 17.986 19.000 -0.316 0.000 0.805 147 A HN 0.690 nan 8.150 nan 0.000 0.449 148 A N -1.396 121.267 122.820 -0.262 0.000 2.251 148 A HA 0.430 4.750 4.320 0.000 0.000 0.209 148 A C 1.622 179.144 177.584 -0.104 0.000 1.187 148 A CA 0.960 52.877 52.037 -0.201 0.000 0.823 148 A CB -1.026 17.841 19.000 -0.223 0.000 0.846 148 A HN 1.823 nan 8.150 nan 0.000 0.486 149 G N 0.171 108.917 108.800 -0.090 0.000 2.338 149 G HA2 -0.290 3.670 3.960 0.000 0.000 0.296 149 G HA3 -0.290 3.670 3.960 0.000 0.000 0.296 149 G C 0.479 175.360 174.900 -0.031 0.000 1.040 149 G CA 0.890 45.958 45.100 -0.054 0.000 1.004 149 G HN 0.580 nan 8.290 nan 0.000 0.509 150 K N -1.072 119.314 120.400 -0.023 0.000 2.387 150 K HA 0.346 4.666 4.320 0.000 0.000 0.203 150 K C 0.832 177.437 176.600 0.008 0.000 1.030 150 K CA -0.215 56.072 56.287 0.001 0.000 1.099 150 K CB 0.637 33.148 32.500 0.018 0.000 0.863 150 K HN 0.409 nan 8.250 nan 0.000 0.529 151 L N 1.069 122.292 121.223 -0.001 0.000 2.275 151 L HA 0.165 4.505 4.340 0.000 0.000 0.288 151 L C 1.082 177.954 176.870 0.004 0.000 1.046 151 L CA -0.295 54.547 54.840 0.005 0.000 0.805 151 L CB 1.735 43.793 42.059 -0.002 0.000 1.193 151 L HN 0.074 nan 8.230 nan 0.000 0.426 152 S N 1.096 116.803 115.700 0.011 0.000 2.359 152 S HA -0.158 4.312 4.470 0.000 0.000 0.224 152 S C 0.343 174.947 174.600 0.007 0.000 1.035 152 S CA 1.176 59.382 58.200 0.010 0.000 1.018 152 S CB -0.140 63.069 63.200 0.016 0.000 0.876 152 S HN 0.759 nan 8.310 nan 0.000 0.448 153 D N 0.053 120.458 120.400 0.009 0.000 2.350 153 D HA 0.319 4.959 4.640 0.000 0.000 0.245 153 D C -1.991 174.311 176.300 0.003 0.000 1.036 153 D CA -2.331 51.673 54.000 0.006 0.000 0.848 153 D CB 1.704 42.510 40.800 0.011 0.000 1.307 153 D HN -0.146 nan 8.370 nan 0.000 0.469 154 P HA -0.028 nan 4.420 nan 0.000 0.226 154 P C -0.048 177.251 177.300 -0.001 0.000 1.153 154 P CA 0.489 63.586 63.100 -0.005 0.000 0.777 154 P CB 0.386 32.082 31.700 -0.007 0.000 0.794 155 R N 0.197 120.700 120.500 0.005 0.000 2.835 155 R HA 0.238 4.579 4.340 0.000 0.000 0.290 155 R C -1.783 174.527 176.300 0.016 0.000 1.410 155 R CA -1.595 54.511 56.100 0.010 0.000 1.590 155 R CB 0.379 30.685 30.300 0.010 0.000 1.288 155 R HN 0.197 nan 8.270 nan 0.000 0.637 156 P HA -0.100 nan 4.420 nan 0.000 0.218 156 P C 0.409 177.728 177.300 0.033 0.000 1.149 156 P CA 0.670 63.784 63.100 0.022 0.000 0.817 156 P CB 0.562 32.273 31.700 0.018 0.000 0.785 157 L N 1.100 122.347 121.223 0.039 0.000 2.315 157 L HA 0.110 4.450 4.340 0.000 0.000 0.283 157 L C 1.600 178.508 176.870 0.063 0.000 1.089 157 L CA -0.129 54.754 54.840 0.071 0.000 0.833 157 L CB 0.757 42.872 42.059 0.094 0.000 1.170 157 L HN -0.005 nan 8.230 nan 0.000 0.442 158 S N 0.706 116.441 115.700 0.058 0.000 2.517 158 S HA 0.157 4.627 4.470 0.000 0.000 0.214 158 S C 0.408 175.016 174.600 0.014 0.000 0.991 158 S CA -0.196 58.023 58.200 0.030 0.000 0.906 158 S CB -0.097 63.116 63.200 0.022 0.000 0.789 158 S HN 0.764 nan 8.310 nan 0.000 0.513 159 c N -0.788 117.829 118.600 0.029 0.000 3.231 159 c HA 0.888 5.458 4.570 0.000 0.000 0.343 159 c C -0.526 173.523 174.090 -0.068 0.000 1.349 159 c CA -1.032 55.273 56.329 -0.041 0.000 1.209 159 c CB 0.933 43.392 42.510 -0.085 0.000 1.475 159 c HN 0.510 nan 8.230 nan 0.000 0.460 160 A N 0.900 123.555 122.820 -0.276 0.000 2.312 160 A HA 0.849 5.169 4.320 0.000 0.000 0.328 160 A C -0.689 176.575 177.584 -0.534 0.000 1.158 160 A CA -0.486 51.133 52.037 -0.697 0.000 0.821 160 A CB 0.432 19.155 19.000 -0.461 0.000 1.170 160 A HN 0.861 nan 8.150 nan 0.000 0.490 161 I N 1.031 121.126 120.570 -0.792 0.000 2.433 161 I HA 0.657 4.827 4.170 0.000 0.000 0.292 161 I C 0.348 176.445 176.117 -0.034 0.000 1.001 161 I CA -0.016 61.180 61.300 -0.173 0.000 1.119 161 I CB 1.206 39.149 38.000 -0.095 0.000 1.289 161 I HN 0.831 nan 8.210 nan 0.000 0.438 162 A N 4.815 127.655 122.820 0.033 0.000 2.569 162 A HA 1.016 5.336 4.320 0.000 0.000 0.290 162 A C -1.361 176.159 177.584 -0.105 0.000 1.136 162 A CA -0.499 51.445 52.037 -0.155 0.000 0.710 162 A CB 2.167 20.802 19.000 -0.608 0.000 1.303 162 A HN 0.857 nan 8.150 nan 0.000 0.413 163 A N -0.625 122.157 122.820 -0.063 0.000 2.594 163 A HA 0.814 5.134 4.320 0.000 0.000 0.295 163 A C -1.504 176.105 177.584 0.041 0.000 1.071 163 A CA -0.308 51.718 52.037 -0.018 0.000 0.685 163 A CB 1.418 20.417 19.000 -0.003 0.000 1.285 163 A HN 2.202 nan 8.150 nan 0.000 0.405 164 V N 1.039 120.968 119.914 0.025 0.000 3.087 164 V HA 0.754 4.874 4.120 0.000 0.000 0.306 164 V C -0.141 175.970 176.094 0.029 0.000 1.187 164 V CA 0.130 62.464 62.300 0.056 0.000 0.999 164 V CB 2.599 34.411 31.823 -0.018 0.000 1.049 164 V HN 1.729 nan 8.190 nan 0.000 0.431 165 S N 4.262 119.989 115.700 0.045 0.000 2.585 165 S HA 0.842 5.313 4.470 0.000 0.000 0.277 165 S C -0.663 173.930 174.600 -0.013 0.000 1.241 165 S CA -0.457 57.751 58.200 0.012 0.000 1.041 165 S CB 1.659 64.876 63.200 0.027 0.000 0.987 165 S HN 1.421 nan 8.310 nan 0.000 0.512 166 V N 1.172 121.065 119.914 -0.036 0.000 3.087 166 V HA 0.914 5.034 4.120 0.000 0.000 0.306 166 V C -0.061 175.990 176.094 -0.072 0.000 1.187 166 V CA 0.455 62.725 62.300 -0.049 0.000 0.999 166 V CB 1.870 33.661 31.823 -0.053 0.000 1.049 166 V HN 1.490 nan 8.190 nan 0.000 0.431 167 G N 2.646 111.405 108.800 -0.069 0.000 2.550 167 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 167 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 167 G C -1.832 173.028 174.900 -0.067 0.000 1.402 167 G CA -0.268 44.781 45.100 -0.085 0.000 0.784 167 G HN 0.948 nan 8.290 nan 0.000 0.482 168 V N 0.768 120.642 119.914 -0.067 0.000 2.334 168 V HA 0.516 4.637 4.120 0.000 0.000 0.267 168 V C -0.202 175.871 176.094 -0.035 0.000 1.040 168 V CA -0.438 61.836 62.300 -0.042 0.000 0.866 168 V CB 0.764 32.568 31.823 -0.032 0.000 1.019 168 V HN 0.556 nan 8.190 nan 0.000 0.468 169 V N 4.002 123.898 119.914 -0.030 0.000 2.531 169 V HA 0.471 4.591 4.120 0.000 0.000 0.301 169 V C 0.054 176.135 176.094 -0.022 0.000 1.034 169 V CA -0.746 61.536 62.300 -0.029 0.000 0.865 169 V CB 1.637 33.440 31.823 -0.033 0.000 0.995 169 V HN 0.912 nan 8.190 nan 0.000 0.424 170 D N 3.591 123.979 120.400 -0.021 0.000 2.811 170 D HA -0.200 4.440 4.640 0.000 0.000 0.231 170 D C 1.272 177.566 176.300 -0.010 0.000 1.157 170 D CA 1.692 55.683 54.000 -0.015 0.000 0.716 170 D CB -1.200 39.590 40.800 -0.015 0.000 1.077 170 D HN 1.573 nan 8.370 nan 0.000 0.428 171 G N -0.479 108.315 108.800 -0.009 0.000 2.143 171 G HA2 -0.359 3.601 3.960 0.000 0.000 0.248 171 G HA3 -0.359 3.601 3.960 0.000 0.000 0.248 171 G C 0.193 175.090 174.900 -0.004 0.000 0.991 171 G CA 0.523 45.620 45.100 -0.004 0.000 0.689 171 G HN 0.596 nan 8.290 nan 0.000 0.522 172 R N -0.600 119.895 120.500 -0.007 0.000 2.744 172 R HA 0.606 4.947 4.340 0.000 0.000 0.279 172 R C 0.060 176.354 176.300 -0.010 0.000 0.977 172 R CA -1.218 54.879 56.100 -0.005 0.000 0.906 172 R CB 1.496 31.795 30.300 -0.001 0.000 1.197 172 R HN 0.081 nan 8.270 nan 0.000 0.463 173 I N 3.217 123.783 120.570 -0.006 0.000 2.436 173 I HA 0.196 4.366 4.170 0.000 0.000 0.289 173 I C 0.319 176.433 176.117 -0.005 0.000 1.083 173 I CA 0.305 61.598 61.300 -0.012 0.000 1.372 173 I CB 0.060 38.055 38.000 -0.008 0.000 1.408 173 I HN 0.477 nan 8.210 nan 0.000 0.516 174 R N 3.930 124.420 120.500 -0.016 0.000 2.795 174 R HA 0.720 5.060 4.340 0.000 0.000 0.275 174 R C -1.127 175.160 176.300 -0.022 0.000 0.981 174 R CA -0.777 55.315 56.100 -0.014 0.000 0.917 174 R CB 3.130 33.418 30.300 -0.020 0.000 1.202 174 R HN 0.385 nan 8.270 nan 0.000 0.469 175 V N 1.527 121.427 119.914 -0.024 0.000 2.769 175 V HA 0.276 4.396 4.120 0.000 0.000 0.312 175 V C -0.853 175.218 176.094 -0.039 0.000 1.058 175 V CA -0.066 62.215 62.300 -0.032 0.000 0.952 175 V CB 1.753 33.556 31.823 -0.034 0.000 1.019 175 V HN 0.913 nan 8.190 nan 0.000 0.445 176 D N 3.201 123.585 120.400 -0.028 0.000 3.133 176 D HA -0.177 4.463 4.640 0.000 0.000 0.239 176 D C -0.584 175.725 176.300 0.015 0.000 1.136 176 D CA 0.754 54.749 54.000 -0.007 0.000 0.898 176 D CB -0.706 40.044 40.800 -0.083 0.000 0.959 176 D HN 0.465 nan 8.370 nan 0.000 0.415 177 L N 1.585 122.824 121.223 0.026 0.000 2.367 177 L HA 0.455 4.795 4.340 0.000 0.000 0.275 177 L C -1.479 175.428 176.870 0.061 0.000 1.129 177 L CA -1.711 53.143 54.840 0.024 0.000 0.839 177 L CB 0.417 42.477 42.059 0.000 0.000 1.133 177 L HN 0.118 nan 8.230 nan 0.000 0.453 178 P HA 0.002 nan 4.420 nan 0.000 0.286 178 P C 0.340 177.717 177.300 0.128 0.000 1.293 178 P CA -0.379 62.794 63.100 0.122 0.000 0.770 178 P CB 0.447 32.217 31.700 0.116 0.000 1.206 179 Y N 0.367 120.710 120.300 0.072 0.000 2.165 179 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 179 Y C 2.244 178.142 175.900 -0.003 0.000 1.155 179 Y CA 2.054 60.188 58.100 0.057 0.000 1.164 179 Y CB -0.470 38.062 38.460 0.121 0.000 0.978 179 Y HN 0.257 nan 8.280 nan 0.000 0.513 180 E N 0.438 120.596 120.200 -0.071 0.000 2.047 180 E HA -0.164 4.186 4.350 0.000 0.000 0.191 180 E C 2.106 178.601 176.600 -0.174 0.000 0.987 180 E CA 1.832 58.124 56.400 -0.180 0.000 0.799 180 E CB -0.176 29.507 29.700 -0.029 0.000 0.752 180 E HN 0.649 nan 8.360 nan 0.000 0.449 181 E N -0.010 120.136 120.200 -0.089 0.000 2.110 181 E HA -0.208 4.142 4.350 0.000 0.000 0.193 181 E C 1.697 178.240 176.600 -0.096 0.000 0.988 181 E CA 1.238 57.594 56.400 -0.073 0.000 0.804 181 E CB -0.122 29.557 29.700 -0.035 0.000 0.745 181 E HN 0.288 nan 8.360 nan 0.000 0.458 182 D N 0.507 120.841 120.400 -0.110 0.000 2.144 182 D HA -0.138 4.502 4.640 0.000 0.000 0.199 182 D C 2.009 178.219 176.300 -0.150 0.000 0.984 182 D CA 1.675 55.611 54.000 -0.106 0.000 0.834 182 D CB 0.027 40.780 40.800 -0.077 0.000 0.955 182 D HN 0.102 nan 8.370 nan 0.000 0.465 183 S N -0.885 114.665 115.700 -0.251 0.000 2.481 183 S HA -0.025 4.446 4.470 0.000 0.000 0.231 183 S C 1.793 176.305 174.600 -0.147 0.000 0.996 183 S CA 0.194 58.248 58.200 -0.244 0.000 0.942 183 S CB -0.203 62.758 63.200 -0.399 0.000 0.768 183 S HN 0.284 nan 8.310 nan 0.000 0.520 184 R N 1.197 121.623 120.500 -0.124 0.000 2.290 184 R HA 0.405 4.745 4.340 0.000 0.000 0.197 184 R C 0.673 176.937 176.300 -0.060 0.000 0.913 184 R CA 0.409 56.460 56.100 -0.081 0.000 1.040 184 R CB -0.140 30.118 30.300 -0.071 0.000 0.992 184 R HN 0.415 nan 8.270 nan 0.000 0.500 185 A N 2.301 125.082 122.820 -0.065 0.000 2.553 185 A HA -0.115 4.205 4.320 0.000 0.000 0.258 185 A C 1.175 178.736 177.584 -0.038 0.000 1.069 185 A CA 0.215 52.221 52.037 -0.051 0.000 0.767 185 A CB 0.042 19.009 19.000 -0.056 0.000 0.997 185 A HN 0.398 nan 8.150 nan 0.000 0.512 186 E N 1.996 122.180 120.200 -0.028 0.000 2.077 186 E HA -0.054 4.296 4.350 0.000 0.000 0.193 186 E C -0.061 176.536 176.600 -0.006 0.000 0.989 186 E CA 1.429 57.823 56.400 -0.011 0.000 0.800 186 E CB 0.074 29.772 29.700 -0.003 0.000 0.746 186 E HN 0.511 nan 8.360 nan 0.000 0.452 187 V N 0.833 120.728 119.914 -0.032 0.000 2.932 187 V HA 0.326 4.446 4.120 0.000 0.000 0.307 187 V C -1.420 174.610 176.094 -0.106 0.000 1.147 187 V CA -0.537 61.724 62.300 -0.065 0.000 0.951 187 V CB 2.088 33.852 31.823 -0.099 0.000 1.031 187 V HN 0.437 nan 8.190 nan 0.000 0.426 188 D N 2.858 123.184 120.400 -0.123 0.000 2.663 188 D HA 0.724 5.365 4.640 0.000 0.000 0.233 188 D C -0.795 175.434 176.300 -0.119 0.000 1.240 188 D CA -0.767 53.162 54.000 -0.117 0.000 0.774 188 D CB 1.779 42.535 40.800 -0.073 0.000 1.443 188 D HN 0.725 nan 8.370 nan 0.000 0.441 189 M N -0.705 118.830 119.600 -0.109 0.000 2.880 189 M HA 0.549 5.029 4.480 0.000 0.000 0.269 189 M C -1.919 174.346 176.300 -0.059 0.000 1.248 189 M CA -0.972 54.276 55.300 -0.088 0.000 0.821 189 M CB 2.164 34.691 32.600 -0.123 0.000 1.650 189 M HN 0.232 nan 8.290 nan 0.000 0.479 190 N N 1.276 119.950 118.700 -0.044 0.000 2.446 190 N HA 0.540 5.280 4.740 0.000 0.000 0.265 190 N C -1.424 174.072 175.510 -0.025 0.000 0.975 190 N CA -0.352 52.680 53.050 -0.030 0.000 0.928 190 N CB 2.647 41.115 38.487 -0.031 0.000 1.160 190 N HN 0.481 nan 8.380 nan 0.000 0.495 191 V N 2.480 122.382 119.914 -0.020 0.000 2.383 191 V HA 0.293 4.413 4.120 0.000 0.000 0.275 191 V C 0.225 176.315 176.094 -0.007 0.000 1.036 191 V CA -0.702 61.590 62.300 -0.013 0.000 0.889 191 V CB 1.539 33.353 31.823 -0.016 0.000 0.985 191 V HN 0.292 nan 8.190 nan 0.000 0.459 192 V N 4.926 124.841 119.914 0.002 0.000 2.347 192 V HA 0.826 4.946 4.120 0.000 0.000 0.280 192 V C 0.387 176.500 176.094 0.033 0.000 1.021 192 V CA -0.219 62.087 62.300 0.010 0.000 0.847 192 V CB 1.204 33.032 31.823 0.007 0.000 0.990 192 V HN 0.996 nan 8.190 nan 0.000 0.444 193 A N 3.730 126.587 122.820 0.061 0.000 2.430 193 A HA 0.976 5.296 4.320 0.000 0.000 0.300 193 A C 0.051 177.771 177.584 0.227 0.000 1.124 193 A CA -0.391 51.721 52.037 0.125 0.000 0.766 193 A CB 1.997 21.085 19.000 0.148 0.000 1.328 193 A HN 0.824 nan 8.150 nan 0.000 0.424 194 T N -1.817 112.833 114.554 0.159 0.000 2.952 194 T HA 0.471 4.821 4.350 0.000 0.000 0.286 194 T C 0.275 174.833 174.700 -0.236 0.000 1.024 194 T CA 0.144 62.256 62.100 0.021 0.000 1.029 194 T CB 1.399 70.227 68.868 -0.066 0.000 1.094 194 T HN 0.638 nan 8.240 nan 0.000 0.515 195 D N 0.185 120.065 120.400 -0.867 0.000 2.363 195 D HA -0.086 4.554 4.640 0.000 0.000 0.220 195 D C 1.721 177.717 176.300 -0.507 0.000 0.994 195 D CA 1.028 54.243 54.000 -1.308 0.000 0.890 195 D CB -0.697 39.213 40.800 -1.484 0.000 0.906 195 D HN 0.706 nan 8.370 nan 0.000 0.530 196 T N -3.089 111.285 114.554 -0.300 0.000 2.851 196 T HA 0.256 4.606 4.350 0.000 0.000 0.262 196 T C 1.780 176.418 174.700 -0.104 0.000 1.043 196 T CA 1.004 63.007 62.100 -0.162 0.000 1.140 196 T CB -0.183 68.620 68.868 -0.108 0.000 0.872 196 T HN 0.388 nan 8.240 nan 0.000 0.446 197 G N 1.073 109.826 108.800 -0.077 0.000 2.332 197 G HA2 0.144 4.104 3.960 0.000 0.000 0.216 197 G HA3 0.144 4.104 3.960 0.000 0.000 0.216 197 G C 0.035 174.931 174.900 -0.007 0.000 1.041 197 G CA -0.063 45.020 45.100 -0.027 0.000 0.836 197 G HN 1.031 nan 8.290 nan 0.000 0.530 198 T N -1.344 113.207 114.554 -0.005 0.000 2.930 198 T HA 0.834 5.184 4.350 0.000 0.000 0.290 198 T C -0.191 174.523 174.700 0.024 0.000 1.052 198 T CA -0.934 61.170 62.100 0.007 0.000 1.017 198 T CB 2.559 71.427 68.868 -0.002 0.000 1.137 198 T HN 0.407 nan 8.240 nan 0.000 0.511 199 L N 1.592 122.830 121.223 0.024 0.000 2.331 199 L HA 0.554 4.894 4.340 0.000 0.000 0.275 199 L C 0.820 177.705 176.870 0.025 0.000 1.022 199 L CA -0.897 53.961 54.840 0.030 0.000 0.812 199 L CB 2.018 44.093 42.059 0.027 0.000 1.257 199 L HN 0.600 nan 8.230 nan 0.000 0.435 200 V N 0.444 120.373 119.914 0.026 0.000 3.048 200 V HA 0.194 4.314 4.120 0.000 0.000 0.241 200 V C 0.010 176.115 176.094 0.019 0.000 1.129 200 V CA 0.537 62.850 62.300 0.021 0.000 1.128 200 V CB 0.682 32.517 31.823 0.020 0.000 0.849 200 V HN 0.850 nan 8.190 nan 0.000 0.475 201 E N -1.018 119.193 120.200 0.017 0.000 2.388 201 E HA 0.457 4.807 4.350 0.000 0.000 0.282 201 E C -1.751 174.856 176.600 0.012 0.000 1.026 201 E CA -0.437 55.971 56.400 0.014 0.000 0.820 201 E CB 1.634 31.339 29.700 0.008 0.000 1.226 201 E HN 0.166 nan 8.360 nan 0.000 0.432 202 I N 3.589 124.168 120.570 0.015 0.000 2.502 202 I HA 0.249 4.419 4.170 0.000 0.000 0.276 202 I C -0.423 175.700 176.117 0.010 0.000 1.057 202 I CA -0.529 60.777 61.300 0.010 0.000 1.163 202 I CB 1.481 39.495 38.000 0.023 0.000 1.288 202 I HN 0.414 nan 8.210 nan 0.000 0.479 203 Q N 4.521 124.317 119.800 -0.006 0.000 2.307 203 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 203 Q C 0.341 176.335 176.000 -0.010 0.000 0.998 203 Q CA -0.418 55.380 55.803 -0.007 0.000 0.923 203 Q CB 1.445 30.170 28.738 -0.022 0.000 1.196 203 Q HN 0.769 nan 8.270 nan 0.000 0.416 204 G N 1.750 110.557 108.800 0.011 0.000 2.527 204 G HA2 0.226 4.186 3.960 0.000 0.000 0.248 204 G HA3 0.226 4.186 3.960 0.000 0.000 0.248 204 G C 0.622 175.522 174.900 -0.000 0.000 1.231 204 G CA 0.398 45.507 45.100 0.015 0.000 0.838 204 G HN 0.801 nan 8.290 nan 0.000 0.570 205 T N -1.632 112.919 114.554 -0.005 0.000 3.236 205 T HA 0.293 4.643 4.350 0.000 0.000 0.265 205 T C 1.466 176.163 174.700 -0.004 0.000 0.912 205 T CA 0.927 63.020 62.100 -0.012 0.000 0.946 205 T CB -0.386 68.468 68.868 -0.024 0.000 1.241 205 T HN 0.921 nan 8.240 nan 0.000 0.513 206 G N 1.108 109.906 108.800 -0.002 0.000 2.443 206 G HA2 0.195 4.155 3.960 0.000 0.000 0.286 206 G HA3 0.195 4.155 3.960 0.000 0.000 0.286 206 G C 0.602 175.507 174.900 0.008 0.000 1.393 206 G CA 0.316 45.415 45.100 -0.001 0.000 1.080 206 G HN 0.510 nan 8.290 nan 0.000 0.566 207 E N -0.935 119.270 120.200 0.008 0.000 2.358 207 E HA 0.236 4.586 4.350 0.000 0.000 0.195 207 E C 0.846 177.456 176.600 0.018 0.000 1.010 207 E CA 0.620 57.026 56.400 0.011 0.000 0.856 207 E CB -0.213 29.491 29.700 0.007 0.000 0.795 207 E HN 1.004 nan 8.360 nan 0.000 0.504 208 G N -0.123 108.692 108.800 0.026 0.000 3.162 208 G HA2 0.331 4.291 3.960 0.000 0.000 0.599 208 G HA3 0.331 4.291 3.960 0.000 0.000 0.599 208 G C -0.913 174.015 174.900 0.047 0.000 1.335 208 G CA -0.410 44.712 45.100 0.037 0.000 1.091 208 G HN 0.422 nan 8.290 nan 0.000 0.570 209 A N 1.279 124.147 122.820 0.080 0.000 2.593 209 A HA 1.083 5.403 4.320 0.000 0.000 0.290 209 A C 0.078 177.748 177.584 0.143 0.000 1.126 209 A CA 0.116 52.213 52.037 0.100 0.000 0.695 209 A CB 1.826 20.889 19.000 0.105 0.000 1.290 209 A HN 2.321 nan 8.150 nan 0.000 0.414 210 T N -0.859 113.767 114.554 0.121 0.000 2.863 210 T HA 0.807 5.157 4.350 0.000 0.000 0.285 210 T C -0.680 174.111 174.700 0.151 0.000 1.009 210 T CA -0.470 61.658 62.100 0.046 0.000 0.989 210 T CB 0.798 69.648 68.868 -0.030 0.000 1.004 210 T HN 1.493 nan 8.240 nan 0.000 0.455 211 F N 0.041 119.989 119.950 -0.004 0.000 2.613 211 F HA 0.887 5.414 4.527 0.000 0.000 0.310 211 F C -0.162 175.636 175.800 -0.003 0.000 1.085 211 F CA -1.930 56.068 58.000 -0.003 0.000 0.945 211 F CB 0.810 39.808 39.000 -0.004 0.000 1.298 211 F HN 0.864 nan 8.300 nan 0.000 0.455 212 A N 2.318 125.218 122.820 0.132 0.000 2.366 212 A HA 0.389 4.709 4.320 0.000 0.000 0.249 212 A C 1.447 179.100 177.584 0.115 0.000 1.084 212 A CA -0.235 51.834 52.037 0.054 0.000 0.794 212 A CB 0.360 19.393 19.000 0.056 0.000 1.034 212 A HN 1.074 nan 8.150 nan 0.000 0.491 213 R N 0.515 121.042 120.500 0.045 0.000 2.096 213 R HA -0.136 4.204 4.340 0.000 0.000 0.235 213 R C 2.263 178.619 176.300 0.093 0.000 1.127 213 R CA 2.039 58.183 56.100 0.073 0.000 0.968 213 R CB -0.254 30.060 30.300 0.023 0.000 0.861 213 R HN 0.922 nan 8.270 nan 0.000 0.440 214 S N -0.976 114.765 115.700 0.068 0.000 2.382 214 S HA -0.116 4.355 4.470 0.000 0.000 0.228 214 S C 1.856 176.496 174.600 0.067 0.000 1.027 214 S CA 1.616 59.849 58.200 0.054 0.000 0.991 214 S CB -0.472 62.750 63.200 0.037 0.000 0.823 214 S HN 0.301 nan 8.310 nan 0.000 0.469 215 T N 2.880 117.493 114.554 0.097 0.000 2.746 215 T HA 0.015 4.365 4.350 0.000 0.000 0.267 215 T C 1.671 176.417 174.700 0.077 0.000 1.039 215 T CA 1.347 63.501 62.100 0.090 0.000 1.142 215 T CB -0.629 68.317 68.868 0.131 0.000 0.866 215 T HN 0.337 nan 8.240 nan 0.000 0.444 216 L N 1.787 123.110 121.223 0.168 0.000 2.012 216 L HA -0.120 4.220 4.340 0.000 0.000 0.210 216 L C 1.873 178.776 176.870 0.055 0.000 1.073 216 L CA 1.922 56.839 54.840 0.127 0.000 0.748 216 L CB -0.798 41.436 42.059 0.291 0.000 0.891 216 L HN 0.097 nan 8.230 nan 0.000 0.431 217 D N -0.301 120.135 120.400 0.060 0.000 2.117 217 D HA -0.185 4.455 4.640 0.000 0.000 0.197 217 D C 2.131 178.441 176.300 0.017 0.000 0.987 217 D CA 1.327 55.348 54.000 0.035 0.000 0.829 217 D CB 0.004 40.824 40.800 0.033 0.000 0.961 217 D HN 0.452 nan 8.370 nan 0.000 0.460 218 K N 0.366 120.775 120.400 0.014 0.000 2.002 218 K HA -0.078 4.242 4.320 0.000 0.000 0.209 218 K C 2.406 178.999 176.600 -0.011 0.000 1.048 218 K CA 0.650 56.938 56.287 0.001 0.000 0.930 218 K CB -0.230 32.272 32.500 0.002 0.000 0.714 218 K HN 0.117 nan 8.250 nan 0.000 0.438 219 L N 1.041 122.248 121.223 -0.027 0.000 2.012 219 L HA -0.233 4.107 4.340 0.000 0.000 0.210 219 L C 2.409 179.258 176.870 -0.036 0.000 1.073 219 L CA 1.247 56.056 54.840 -0.051 0.000 0.748 219 L CB -0.531 41.463 42.059 -0.108 0.000 0.891 219 L HN 0.198 nan 8.230 nan 0.000 0.431 220 L N -0.767 120.443 121.223 -0.021 0.000 2.056 220 L HA -0.215 4.125 4.340 0.000 0.000 0.207 220 L C 2.304 179.173 176.870 -0.002 0.000 1.078 220 L CA 1.003 55.839 54.840 -0.008 0.000 0.749 220 L CB -0.679 41.385 42.059 0.007 0.000 0.901 220 L HN 0.277 nan 8.230 nan 0.000 0.433 221 D N -0.101 120.298 120.400 -0.001 0.000 2.092 221 D HA -0.267 4.373 4.640 0.000 0.000 0.193 221 D C 2.147 178.446 176.300 -0.002 0.000 0.994 221 D CA 1.577 55.577 54.000 -0.000 0.000 0.828 221 D CB -0.139 40.659 40.800 -0.003 0.000 0.963 221 D HN 0.242 nan 8.370 nan 0.000 0.450 222 M N 0.286 119.883 119.600 -0.005 0.000 2.132 222 M HA -0.124 4.356 4.480 0.000 0.000 0.263 222 M C 2.041 178.338 176.300 -0.005 0.000 1.065 222 M CA 1.551 56.851 55.300 0.000 0.000 1.122 222 M CB 0.071 32.675 32.600 0.006 0.000 1.365 222 M HN 0.007 nan 8.290 nan 0.000 0.411 223 A N 0.549 123.361 122.820 -0.014 0.000 1.908 223 A HA -0.164 4.156 4.320 0.000 0.000 0.218 223 A C 1.979 179.551 177.584 -0.020 0.000 1.181 223 A CA 1.534 53.557 52.037 -0.023 0.000 0.627 223 A CB -1.055 17.930 19.000 -0.026 0.000 0.818 223 A HN 0.590 nan 8.150 nan 0.000 0.445 224 L N -0.871 120.351 121.223 -0.001 0.000 2.201 224 L HA -0.081 4.259 4.340 0.000 0.000 0.212 224 L C 2.745 179.629 176.870 0.023 0.000 1.105 224 L CA 0.789 55.641 54.840 0.020 0.000 0.775 224 L CB -0.652 41.427 42.059 0.033 0.000 0.913 224 L HN 0.512 nan 8.230 nan 0.000 0.440 225 G N -0.323 108.483 108.800 0.010 0.000 2.404 225 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 225 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 225 G C 1.786 176.683 174.900 -0.005 0.000 1.174 225 G CA 0.703 45.809 45.100 0.011 0.000 0.780 225 G HN 0.433 nan 8.290 nan 0.000 0.537 226 A N -0.038 122.765 122.820 -0.028 0.000 1.933 226 A HA -0.086 4.234 4.320 0.000 0.000 0.218 226 A C 2.534 180.041 177.584 -0.128 0.000 1.175 226 A CA 1.763 53.758 52.037 -0.070 0.000 0.628 226 A CB -0.996 17.955 19.000 -0.082 0.000 0.814 226 A HN 0.415 nan 8.150 nan 0.000 0.444 227 C N -0.412 118.801 119.300 -0.145 0.000 2.425 227 C HA -0.098 4.362 4.460 0.000 0.000 0.277 227 C C 2.327 177.102 174.990 -0.359 0.000 1.280 227 C CA 0.992 59.812 59.018 -0.331 0.000 1.744 227 C CB -1.164 26.408 27.740 -0.280 0.000 1.989 227 C HN 0.595 nan 8.230 nan 0.000 0.491 228 D N 0.419 120.806 120.400 -0.022 0.000 2.123 228 D HA -0.119 4.521 4.640 0.000 0.000 0.196 228 D C 2.177 178.514 176.300 0.062 0.000 0.992 228 D CA 1.704 55.795 54.000 0.153 0.000 0.833 228 D CB -0.637 40.233 40.800 0.117 0.000 0.954 228 D HN 0.423 nan 8.370 nan 0.000 0.455 229 T N 1.101 115.640 114.554 -0.026 0.000 2.788 229 T HA -0.076 4.274 4.350 0.000 0.000 0.268 229 T C 2.197 176.854 174.700 -0.072 0.000 1.044 229 T CA 0.514 62.590 62.100 -0.041 0.000 1.139 229 T CB -0.160 68.666 68.868 -0.070 0.000 0.867 229 T HN 0.139 nan 8.240 nan 0.000 0.454 230 L N -0.378 120.739 121.223 -0.176 0.000 2.056 230 L HA -0.000 4.340 4.340 0.000 0.000 0.207 230 L C 2.265 179.064 176.870 -0.119 0.000 1.078 230 L CA 1.170 55.890 54.840 -0.199 0.000 0.749 230 L CB -0.575 41.295 42.059 -0.316 0.000 0.901 230 L HN 0.208 nan 8.230 nan 0.000 0.433 231 F N 0.338 120.293 119.950 0.008 0.000 2.161 231 F HA -0.199 4.329 4.527 0.000 0.000 0.300 231 F C 2.595 178.411 175.800 0.027 0.000 1.089 231 F CA 1.031 59.035 58.000 0.007 0.000 1.282 231 F CB -1.114 37.876 39.000 -0.017 0.000 1.010 231 F HN 0.019 nan 8.300 nan 0.000 0.485 232 A N 0.063 122.993 122.820 0.183 0.000 1.873 232 A HA -0.010 4.310 4.320 0.000 0.000 0.215 232 A C 2.471 180.110 177.584 0.090 0.000 1.186 232 A CA 1.702 53.808 52.037 0.115 0.000 0.616 232 A CB -1.326 17.719 19.000 0.074 0.000 0.823 232 A HN 0.281 nan 8.150 nan 0.000 0.442 233 A N -0.692 122.168 122.820 0.065 0.000 1.940 233 A HA -0.247 4.073 4.320 0.000 0.000 0.219 233 A C 2.120 179.759 177.584 0.091 0.000 1.176 233 A CA 1.795 53.866 52.037 0.058 0.000 0.631 233 A CB -0.588 18.432 19.000 0.033 0.000 0.814 233 A HN 0.676 nan 8.150 nan 0.000 0.446 234 Q N -0.809 119.069 119.800 0.130 0.000 2.084 234 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 234 Q C 2.404 178.499 176.000 0.158 0.000 0.978 234 Q CA 1.512 57.420 55.803 0.175 0.000 0.844 234 Q CB -0.167 28.733 28.738 0.269 0.000 0.898 234 Q HN 0.648 nan 8.270 nan 0.000 0.426 235 R N 0.543 121.132 120.500 0.148 0.000 2.073 235 R HA -0.128 4.212 4.340 0.000 0.000 0.234 235 R C 1.802 178.153 176.300 0.086 0.000 1.134 235 R CA 1.415 57.585 56.100 0.116 0.000 0.952 235 R CB -0.228 30.133 30.300 0.102 0.000 0.850 235 R HN 0.265 nan 8.270 nan 0.000 0.433 236 D N 0.823 121.268 120.400 0.076 0.000 2.116 236 D HA -0.162 4.478 4.640 0.000 0.000 0.193 236 D C 1.850 178.184 176.300 0.057 0.000 0.998 236 D CA 1.736 55.771 54.000 0.057 0.000 0.836 236 D CB -0.321 40.507 40.800 0.048 0.000 0.951 236 D HN 0.258 nan 8.370 nan 0.000 0.449 237 A N 0.412 123.270 122.820 0.065 0.000 1.902 237 A HA -0.090 4.230 4.320 0.000 0.000 0.217 237 A C 2.314 179.935 177.584 0.062 0.000 1.181 237 A CA 0.891 52.964 52.037 0.059 0.000 0.623 237 A CB -0.717 18.322 19.000 0.065 0.000 0.818 237 A HN 0.237 nan 8.150 nan 0.000 0.443 238 L N -0.826 120.442 121.223 0.075 0.000 2.478 238 L HA -0.011 4.329 4.340 0.000 0.000 0.223 238 L C 2.632 179.543 176.870 0.069 0.000 1.140 238 L CA 0.485 55.370 54.840 0.076 0.000 0.842 238 L CB -0.230 41.881 42.059 0.087 0.000 0.953 238 L HN 0.431 nan 8.230 nan 0.000 0.452 239 A N -0.202 122.655 122.820 0.062 0.000 2.167 239 A HA 0.132 4.452 4.320 0.000 0.000 0.214 239 A C 1.149 178.762 177.584 0.048 0.000 1.151 239 A CA 0.227 52.295 52.037 0.052 0.000 0.735 239 A CB -0.198 18.830 19.000 0.047 0.000 0.802 239 A HN 0.248 nan 8.150 nan 0.000 0.467 240 L N -0.023 121.230 121.223 0.050 0.000 2.468 240 L HA 0.306 4.646 4.340 0.000 0.000 0.254 240 L C -2.189 174.717 176.870 0.059 0.000 1.171 240 L CA -2.107 52.760 54.840 0.045 0.000 0.809 240 L CB -0.039 42.041 42.059 0.036 0.000 1.155 240 L HN 0.017 nan 8.230 nan 0.000 0.473 241 P HA 0.024 nan 4.420 nan 0.000 0.275 241 P C -1.048 176.317 177.300 0.108 0.000 1.228 241 P CA -0.293 62.856 63.100 0.082 0.000 0.786 241 P CB 0.234 31.971 31.700 0.061 0.000 0.927 242 Y N 4.693 125.006 120.300 0.021 0.000 2.729 242 Y HA 0.033 4.583 4.550 0.000 0.000 0.331 242 Y C -1.291 174.627 175.900 0.029 0.000 1.208 242 Y CA -1.284 56.833 58.100 0.029 0.000 1.521 242 Y CB -0.092 38.388 38.460 0.033 0.000 1.233 242 Y HN 0.423 nan 8.280 nan 0.000 0.539 243 P HA 0.046 nan 4.420 nan 0.000 0.244 243 P C 0.499 177.609 177.300 -0.316 0.000 1.211 243 P CA 0.619 63.549 63.100 -0.282 0.000 0.760 243 P CB -0.093 31.454 31.700 -0.254 0.000 0.961 244 G N -0.137 108.387 108.800 -0.460 0.000 2.750 244 G HA2 0.189 4.149 3.960 0.000 0.000 0.250 244 G HA3 0.189 4.149 3.960 0.000 0.000 0.250 244 G C 0.416 175.365 174.900 0.081 0.000 1.230 244 G CA -0.042 45.043 45.100 -0.026 0.000 0.883 244 G HN 0.050 nan 8.290 nan 0.000 0.573 245 V N -1.432 118.552 119.914 0.116 0.000 4.032 245 V HA -0.185 3.935 4.120 0.000 0.000 0.231 245 V C 0.555 176.856 176.094 0.343 0.000 0.429 245 V CA 0.692 63.105 62.300 0.189 0.000 0.934 245 V CB -2.420 29.489 31.823 0.144 0.000 1.004 245 V HN 0.565 nan 8.190 nan 0.000 1.283 246 L N 1.771 123.161 121.223 0.279 0.000 2.490 246 L HA 0.407 4.747 4.340 0.000 0.000 0.274 246 L C -0.402 176.482 176.870 0.025 0.000 1.201 246 L CA -0.221 54.709 54.840 0.150 0.000 0.869 246 L CB -0.552 41.558 42.059 0.084 0.000 1.123 246 L HN 0.169 nan 8.230 nan 0.000 0.484 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 62.981 63.100 -0.198 0.000 0.800 247 P CB 0.000 31.402 31.700 -0.497 0.000 0.726