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 1ar7_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVMNTPGS NQYLTADNFQ SPCALPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPFDLSAT KKNTMEMYRV RLSDKPHTDD PILCLSLSPA SDPRLSHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAD PPKKRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI DDSFTEGGYI SVFYQTRIVV DATA SEQUENCE PLSTPREMDI LGFVSACNDF SVRLLRDTTH IEQKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 1.402 122.620 121.223 -0.007 0.000 2.584 2 L HA 0.403 4.743 4.340 0.000 0.000 0.272 2 L C -1.701 175.164 176.870 -0.008 0.000 1.195 2 L CA -0.832 54.004 54.840 -0.007 0.000 0.920 2 L CB -0.193 41.861 42.059 -0.008 0.000 1.173 2 L HN 0.262 nan 8.230 nan 0.000 0.489 3 P HA 0.145 nan 4.420 nan 0.000 0.261 3 P C -1.184 176.112 177.300 -0.007 0.000 1.203 3 P CA 0.023 63.120 63.100 -0.006 0.000 0.767 3 P CB 0.480 32.177 31.700 -0.005 0.000 0.785 4 V N 1.038 120.947 119.914 -0.009 0.000 2.914 4 V HA 0.695 4.815 4.120 0.000 0.000 0.314 4 V C -0.665 175.423 176.094 -0.009 0.000 1.084 4 V CA -1.020 61.274 62.300 -0.010 0.000 0.963 4 V CB 2.565 34.379 31.823 -0.015 0.000 1.025 4 V HN 0.424 nan 8.190 nan 0.000 0.432 5 M N 3.766 123.360 119.600 -0.009 0.000 2.093 5 M HA 0.516 4.996 4.480 0.000 0.000 0.297 5 M C -0.924 175.371 176.300 -0.009 0.000 0.938 5 M CA -0.487 54.809 55.300 -0.007 0.000 0.920 5 M CB 1.333 33.930 32.600 -0.005 0.000 1.517 5 M HN 0.894 nan 8.290 nan 0.000 0.427 6 N N 3.237 121.932 118.700 -0.010 0.000 2.447 6 N HA 0.072 4.812 4.740 0.000 0.000 0.263 6 N C -0.120 175.387 175.510 -0.006 0.000 1.226 6 N CA 0.432 53.476 53.050 -0.011 0.000 0.906 6 N CB 0.878 39.359 38.487 -0.011 0.000 1.060 6 N HN 0.643 nan 8.380 nan 0.000 0.468 7 T N -0.623 113.929 114.554 -0.005 0.000 2.927 7 T HA 0.511 4.861 4.350 0.000 0.000 0.281 7 T C -2.492 172.212 174.700 0.006 0.000 0.998 7 T CA -1.835 60.266 62.100 0.002 0.000 1.019 7 T CB 1.159 70.030 68.868 0.005 0.000 1.061 7 T HN 0.162 nan 8.240 nan 0.000 0.518 8 P HA 0.299 nan 4.420 nan 0.000 0.266 8 P C 1.123 178.437 177.300 0.023 0.000 1.193 8 P CA 1.001 64.109 63.100 0.014 0.000 0.770 8 P CB 0.041 31.749 31.700 0.013 0.000 0.836 9 G N 1.074 109.890 108.800 0.027 0.000 2.254 9 G HA2 -0.241 3.719 3.960 0.000 0.000 0.225 9 G HA3 -0.241 3.719 3.960 0.000 0.000 0.225 9 G C 0.374 175.299 174.900 0.041 0.000 1.003 9 G CA 0.039 45.165 45.100 0.042 0.000 0.622 9 G HN 0.639 nan 8.290 nan 0.000 0.507 10 S N 1.628 117.340 115.700 0.021 0.000 2.575 10 S HA 0.317 4.787 4.470 0.000 0.000 0.295 10 S C 1.278 175.888 174.600 0.016 0.000 1.267 10 S CA 0.803 59.007 58.200 0.007 0.000 1.074 10 S CB 0.289 63.487 63.200 -0.004 0.000 0.829 10 S HN 0.667 nan 8.310 nan 0.000 0.497 11 N N -0.070 118.639 118.700 0.014 0.000 2.936 11 N HA -0.181 4.559 4.740 0.000 0.000 0.236 11 N C 0.219 175.768 175.510 0.066 0.000 0.930 11 N CA 1.377 54.444 53.050 0.028 0.000 0.966 11 N CB -0.948 37.549 38.487 0.017 0.000 1.090 11 N HN 0.944 nan 8.380 nan 0.000 0.592 12 Q N 0.039 119.890 119.800 0.084 0.000 2.417 12 Q HA 0.225 4.565 4.340 0.000 0.000 0.241 12 Q C -0.599 175.527 176.000 0.210 0.000 1.008 12 Q CA -0.145 55.727 55.803 0.115 0.000 0.901 12 Q CB 0.663 29.452 28.738 0.084 0.000 1.259 12 Q HN 0.273 nan 8.270 nan 0.000 0.489 13 Y N 2.793 123.122 120.300 0.048 0.000 2.464 13 Y HA 0.353 4.903 4.550 0.000 0.000 0.326 13 Y C -1.795 174.130 175.900 0.041 0.000 0.969 13 Y CA -2.007 56.127 58.100 0.056 0.000 1.270 13 Y CB 0.848 39.332 38.460 0.040 0.000 1.103 13 Y HN 0.695 nan 8.280 nan 0.000 0.491 14 L N 7.002 128.206 121.223 -0.031 0.000 2.278 14 L HA 0.313 4.653 4.340 0.000 0.000 0.287 14 L C 1.246 177.933 176.870 -0.304 0.000 1.072 14 L CA 0.521 55.248 54.840 -0.189 0.000 0.819 14 L CB 0.751 42.785 42.059 -0.042 0.000 1.176 14 L HN 0.791 nan 8.230 nan 0.000 0.435 15 T N 1.128 115.388 114.554 -0.489 0.000 2.977 15 T HA -0.046 4.304 4.350 0.000 0.000 0.271 15 T C 1.193 175.839 174.700 -0.091 0.000 1.105 15 T CA 0.881 62.800 62.100 -0.301 0.000 1.116 15 T CB -0.225 68.475 68.868 -0.281 0.000 0.878 15 T HN 0.656 nan 8.240 nan 0.000 0.509 16 A N 1.926 124.680 122.820 -0.109 0.000 2.308 16 A HA 0.281 4.601 4.320 0.000 0.000 0.217 16 A C 0.836 178.351 177.584 -0.115 0.000 1.216 16 A CA -0.060 51.923 52.037 -0.089 0.000 0.864 16 A CB -0.369 18.578 19.000 -0.089 0.000 0.902 16 A HN 0.732 nan 8.150 nan 0.000 0.499 17 D N -0.401 119.923 120.400 -0.127 0.000 2.369 17 D HA 0.085 4.725 4.640 0.000 0.000 0.241 17 D C -0.225 175.865 176.300 -0.349 0.000 1.271 17 D CA -0.197 53.622 54.000 -0.301 0.000 0.942 17 D CB 0.291 40.902 40.800 -0.315 0.000 1.129 17 D HN 0.021 nan 8.370 nan 0.000 0.476 18 N N -0.417 117.898 118.700 -0.642 0.000 2.697 18 N HA 0.194 4.934 4.740 0.000 0.000 0.253 18 N C -2.050 173.232 175.510 -0.379 0.000 1.604 18 N CA -0.501 52.321 53.050 -0.381 0.000 0.772 18 N CB -0.313 38.027 38.487 -0.244 0.000 1.267 18 N HN 0.190 nan 8.380 nan 0.000 0.510 19 F N 0.005 119.968 119.950 0.022 0.000 2.541 19 F HA 0.531 5.058 4.527 0.000 0.000 0.331 19 F C 1.151 176.953 175.800 0.005 0.000 1.057 19 F CA -0.680 57.328 58.000 0.013 0.000 0.975 19 F CB 0.949 39.958 39.000 0.016 0.000 1.246 19 F HN 0.055 nan 8.300 nan 0.000 0.484 20 Q N 0.461 120.404 119.800 0.239 0.000 2.368 20 Q HA 0.550 4.890 4.340 0.000 0.000 0.237 20 Q C -0.560 175.493 176.000 0.088 0.000 0.987 20 Q CA -0.312 55.559 55.803 0.114 0.000 0.896 20 Q CB 1.369 30.152 28.738 0.074 0.000 1.241 20 Q HN 0.743 nan 8.270 nan 0.000 0.485 21 S N -0.021 115.707 115.700 0.046 0.000 2.570 21 S HA 0.644 5.114 4.470 0.000 0.000 0.270 21 S C -2.757 171.845 174.600 0.003 0.000 1.149 21 S CA -1.371 56.841 58.200 0.020 0.000 0.837 21 S CB 0.733 63.943 63.200 0.016 0.000 1.124 21 S HN 0.430 nan 8.310 nan 0.000 0.465 22 P HA 0.352 nan 4.420 nan 0.000 0.271 22 P C -0.646 176.647 177.300 -0.012 0.000 1.218 22 P CA -0.404 62.691 63.100 -0.008 0.000 0.780 22 P CB 0.145 31.838 31.700 -0.012 0.000 0.901 23 C N 2.247 121.542 119.300 -0.009 0.000 2.394 23 C HA 0.495 4.955 4.460 0.000 0.000 0.362 23 C C 1.759 176.740 174.990 -0.015 0.000 1.268 23 C CA 0.120 59.129 59.018 -0.015 0.000 1.828 23 C CB -1.000 26.736 27.740 -0.007 0.000 2.442 23 C HN 0.753 nan 8.230 nan 0.000 0.549 24 A N 5.252 128.055 122.820 -0.028 0.000 2.119 24 A HA 0.171 4.491 4.320 0.000 0.000 0.217 24 A C 0.859 178.435 177.584 -0.014 0.000 1.153 24 A CA 0.964 52.987 52.037 -0.024 0.000 0.692 24 A CB -0.155 18.825 19.000 -0.035 0.000 0.799 24 A HN 0.845 nan 8.150 nan 0.000 0.458 25 L N 1.432 122.643 121.223 -0.020 0.000 2.581 25 L HA 0.283 4.623 4.340 0.000 0.000 0.241 25 L C -2.618 174.295 176.870 0.073 0.000 1.265 25 L CA -1.865 52.989 54.840 0.023 0.000 0.954 25 L CB 1.083 43.117 42.059 -0.041 0.000 1.269 25 L HN 0.031 nan 8.230 nan 0.000 0.475 26 P HA 0.018 nan 4.420 nan 0.000 0.267 26 P C 0.319 177.676 177.300 0.094 0.000 1.200 26 P CA 0.218 63.356 63.100 0.063 0.000 0.772 26 P CB 0.529 32.253 31.700 0.040 0.000 0.855 27 E N -0.981 119.270 120.200 0.086 0.000 2.735 27 E HA -0.271 4.079 4.350 0.000 0.000 0.261 27 E C -0.054 176.611 176.600 0.108 0.000 1.137 27 E CA 0.621 57.068 56.400 0.078 0.000 0.754 27 E CB -2.019 27.706 29.700 0.041 0.000 1.352 27 E HN 0.520 nan 8.360 nan 0.000 0.430 28 F N 1.848 121.797 119.950 -0.002 0.000 2.608 28 F HA 0.030 4.557 4.527 0.000 0.000 0.380 28 F C 0.933 176.732 175.800 -0.002 0.000 1.083 28 F CA 0.032 58.031 58.000 -0.002 0.000 1.266 28 F CB 0.473 39.472 39.000 -0.002 0.000 1.076 28 F HN -0.231 nan 8.300 nan 0.000 0.574 29 D N 6.003 126.098 120.400 -0.508 0.000 2.441 29 D HA 0.113 4.753 4.640 0.000 0.000 0.243 29 D C -0.514 175.614 176.300 -0.287 0.000 1.257 29 D CA -0.004 53.793 54.000 -0.339 0.000 1.027 29 D CB 0.137 40.741 40.800 -0.326 0.000 1.084 29 D HN 0.274 nan 8.370 nan 0.000 0.514 30 V N 3.528 123.491 119.914 0.082 0.000 2.599 30 V HA -0.009 4.111 4.120 0.000 0.000 0.300 30 V C 1.152 177.297 176.094 0.084 0.000 1.034 30 V CA 0.040 62.469 62.300 0.216 0.000 1.115 30 V CB 0.991 32.939 31.823 0.209 0.000 0.934 30 V HN 0.480 nan 8.190 nan 0.000 0.485 31 T N 7.993 122.607 114.554 0.100 0.000 2.853 31 T HA 0.191 4.541 4.350 0.000 0.000 0.298 31 T C -1.787 172.941 174.700 0.045 0.000 0.978 31 T CA -0.481 61.650 62.100 0.050 0.000 1.152 31 T CB 0.508 69.408 68.868 0.053 0.000 0.914 31 T HN 0.626 nan 8.240 nan 0.000 0.539 32 P HA 0.249 nan 4.420 nan 0.000 0.270 32 P C -2.370 174.941 177.300 0.019 0.000 1.223 32 P CA -1.226 61.886 63.100 0.021 0.000 0.785 32 P CB -0.509 31.198 31.700 0.011 0.000 0.923 33 P HA 0.309 nan 4.420 nan 0.000 0.274 33 P C -0.232 177.073 177.300 0.008 0.000 1.237 33 P CA -0.202 62.905 63.100 0.012 0.000 0.793 33 P CB 0.418 32.124 31.700 0.009 0.000 0.977 34 I N -2.874 117.699 120.570 0.006 0.000 3.067 34 I HA 0.507 4.677 4.170 0.000 0.000 0.312 34 I C -0.309 175.808 176.117 0.001 0.000 1.073 34 I CA -1.072 60.229 61.300 0.003 0.000 1.016 34 I CB 1.846 39.848 38.000 0.002 0.000 1.227 34 I HN -0.007 nan 8.210 nan 0.000 0.456 35 D N 3.590 123.990 120.400 -0.001 0.000 2.551 35 D HA 0.331 4.971 4.640 0.000 0.000 0.223 35 D C 0.021 176.319 176.300 -0.003 0.000 1.144 35 D CA -0.216 53.783 54.000 -0.002 0.000 1.025 35 D CB -0.360 40.438 40.800 -0.003 0.000 1.085 35 D HN 0.423 nan 8.370 nan 0.000 0.506 36 I N 3.426 123.994 120.570 -0.003 0.000 2.618 36 I HA 0.086 4.256 4.170 0.000 0.000 0.284 36 I C -1.397 174.716 176.117 -0.006 0.000 1.146 36 I CA -1.476 59.822 61.300 -0.004 0.000 1.425 36 I CB 0.281 38.279 38.000 -0.004 0.000 1.383 36 I HN 0.196 nan 8.210 nan 0.000 0.562 37 P HA 0.140 nan 4.420 nan 0.000 0.272 37 P C 0.512 177.806 177.300 -0.011 0.000 1.230 37 P CA 0.034 63.128 63.100 -0.010 0.000 0.788 37 P CB 0.639 32.333 31.700 -0.010 0.000 0.949 38 G N -0.087 108.705 108.800 -0.013 0.000 2.171 38 G HA2 -0.233 3.727 3.960 0.000 0.000 0.238 38 G HA3 -0.233 3.727 3.960 0.000 0.000 0.238 38 G C 0.010 174.901 174.900 -0.015 0.000 1.039 38 G CA -0.093 44.998 45.100 -0.015 0.000 0.759 38 G HN 0.728 nan 8.290 nan 0.000 0.501 39 E N -0.147 120.045 120.200 -0.014 0.000 2.360 39 E HA 0.435 4.785 4.350 0.000 0.000 0.269 39 E C 0.263 176.854 176.600 -0.015 0.000 1.022 39 E CA -0.439 55.953 56.400 -0.013 0.000 0.887 39 E CB 0.798 30.492 29.700 -0.011 0.000 0.990 39 E HN 0.162 nan 8.360 nan 0.000 0.426 40 V N 5.692 125.597 119.914 -0.016 0.000 2.435 40 V HA 0.182 4.302 4.120 0.000 0.000 0.290 40 V C 0.708 176.793 176.094 -0.015 0.000 1.030 40 V CA -0.643 61.647 62.300 -0.017 0.000 0.881 40 V CB 1.580 33.392 31.823 -0.019 0.000 0.983 40 V HN 0.709 nan 8.190 nan 0.000 0.445 41 K N 2.093 122.484 120.400 -0.014 0.000 2.348 41 K HA 0.262 4.582 4.320 0.000 0.000 0.194 41 K C 0.366 176.960 176.600 -0.009 0.000 1.052 41 K CA 0.275 56.555 56.287 -0.011 0.000 1.004 41 K CB 0.362 32.855 32.500 -0.011 0.000 0.873 41 K HN 0.604 nan 8.250 nan 0.000 0.523 42 N N 0.483 119.176 118.700 -0.011 0.000 2.324 42 N HA 0.124 4.865 4.740 0.000 0.000 0.285 42 N C 0.561 176.066 175.510 -0.007 0.000 1.076 42 N CA -0.112 52.933 53.050 -0.008 0.000 0.864 42 N CB 1.323 39.803 38.487 -0.011 0.000 1.632 42 N HN -0.302 nan 8.380 nan 0.000 0.478 43 M N 1.863 121.465 119.600 0.003 0.000 2.267 43 M HA -0.067 4.413 4.480 0.000 0.000 0.263 43 M C 1.638 177.937 176.300 -0.003 0.000 1.063 43 M CA 1.152 56.457 55.300 0.009 0.000 1.090 43 M CB -0.562 32.071 32.600 0.054 0.000 1.392 43 M HN 0.587 nan 8.290 nan 0.000 0.422 44 M N -0.313 119.282 119.600 -0.009 0.000 2.374 44 M HA -0.127 4.353 4.480 0.000 0.000 0.264 44 M C 1.751 178.033 176.300 -0.029 0.000 1.067 44 M CA 1.140 56.438 55.300 -0.004 0.000 1.103 44 M CB -1.150 31.464 32.600 0.023 0.000 1.402 44 M HN 0.355 nan 8.290 nan 0.000 0.444 45 E N 0.427 120.610 120.200 -0.029 0.000 2.085 45 E HA -0.168 4.182 4.350 0.000 0.000 0.194 45 E C 2.104 178.673 176.600 -0.052 0.000 0.994 45 E CA 1.049 57.425 56.400 -0.039 0.000 0.801 45 E CB -0.163 29.518 29.700 -0.031 0.000 0.743 45 E HN 0.481 nan 8.360 nan 0.000 0.453 46 L N 0.281 121.477 121.223 -0.045 0.000 2.093 46 L HA -0.087 4.253 4.340 0.000 0.000 0.208 46 L C 2.572 179.393 176.870 -0.081 0.000 1.085 46 L CA 0.834 55.643 54.840 -0.052 0.000 0.755 46 L CB -0.594 41.444 42.059 -0.034 0.000 0.904 46 L HN 0.126 nan 8.230 nan 0.000 0.435 47 A N 0.055 122.818 122.820 -0.095 0.000 2.070 47 A HA -0.168 4.152 4.320 0.000 0.000 0.220 47 A C 2.041 179.488 177.584 -0.228 0.000 1.159 47 A CA 1.226 53.158 52.037 -0.174 0.000 0.656 47 A CB -0.350 18.531 19.000 -0.198 0.000 0.800 47 A HN 0.472 nan 8.150 nan 0.000 0.453 48 E N -0.624 119.477 120.200 -0.166 0.000 2.481 48 E HA 0.101 4.452 4.350 0.000 0.000 0.195 48 E C -0.359 176.154 176.600 -0.145 0.000 1.047 48 E CA -0.182 56.120 56.400 -0.164 0.000 0.867 48 E CB -0.000 29.632 29.700 -0.112 0.000 0.858 48 E HN 0.645 nan 8.360 nan 0.000 0.513 49 I N 2.310 122.805 120.570 -0.126 0.000 2.441 49 I HA 0.004 4.174 4.170 0.000 0.000 0.287 49 I C 0.254 176.300 176.117 -0.118 0.000 1.049 49 I CA -0.495 60.739 61.300 -0.111 0.000 1.381 49 I CB 0.562 38.512 38.000 -0.084 0.000 1.409 49 I HN -0.201 nan 8.210 nan 0.000 0.523 50 D N 5.106 125.435 120.400 -0.119 0.000 2.472 50 D HA 0.073 4.713 4.640 0.000 0.000 0.248 50 D C 0.182 176.509 176.300 0.046 0.000 1.174 50 D CA 0.528 54.485 54.000 -0.073 0.000 0.883 50 D CB 0.680 41.390 40.800 -0.150 0.000 1.149 50 D HN 0.613 nan 8.370 nan 0.000 0.488 51 T N -0.196 114.401 114.554 0.072 0.000 2.924 51 T HA 0.525 4.875 4.350 0.000 0.000 0.291 51 T C 0.208 174.922 174.700 0.023 0.000 1.045 51 T CA -1.067 61.090 62.100 0.095 0.000 1.015 51 T CB 1.523 70.379 68.868 -0.020 0.000 1.103 51 T HN 0.262 nan 8.240 nan 0.000 0.496 52 M N 2.394 121.886 119.600 -0.180 0.000 2.200 52 M HA 0.426 4.906 4.480 0.000 0.000 0.355 52 M C -0.852 175.268 176.300 -0.300 0.000 1.283 52 M CA -0.599 54.328 55.300 -0.622 0.000 1.124 52 M CB 0.137 32.277 32.600 -0.767 0.000 1.625 52 M HN 0.593 nan 8.290 nan 0.000 0.463 53 I N 7.824 128.189 120.570 -0.342 0.000 2.441 53 I HA 0.231 4.401 4.170 0.000 0.000 0.287 53 I C -1.848 174.192 176.117 -0.129 0.000 1.049 53 I CA -1.906 59.182 61.300 -0.353 0.000 1.381 53 I CB 0.781 38.231 38.000 -0.916 0.000 1.409 53 I HN 0.509 nan 8.210 nan 0.000 0.523 54 P HA 0.119 nan 4.420 nan 0.000 0.237 54 P C 0.367 177.579 177.300 -0.145 0.000 1.788 54 P CA -0.027 62.906 63.100 -0.278 0.000 1.061 54 P CB -0.223 31.263 31.700 -0.356 0.000 1.967 55 F N 0.070 120.020 119.950 -0.000 0.000 2.134 55 F HA -0.124 4.403 4.527 0.000 0.000 0.299 55 F C 1.500 177.295 175.800 -0.009 0.000 1.097 55 F CA 1.488 59.502 58.000 0.023 0.000 1.264 55 F CB -0.335 38.704 39.000 0.065 0.000 1.001 55 F HN 0.127 nan 8.300 nan 0.000 0.479 56 D N 0.730 121.230 120.400 0.168 0.000 2.564 56 D HA 0.160 4.800 4.640 0.000 0.000 0.226 56 D C 0.038 176.343 176.300 0.009 0.000 1.149 56 D CA 0.058 54.105 54.000 0.079 0.000 0.994 56 D CB -0.091 40.745 40.800 0.061 0.000 1.029 56 D HN 0.153 nan 8.370 nan 0.000 0.517 57 L N 2.304 123.534 121.223 0.011 0.000 2.939 57 L HA 0.076 4.416 4.340 0.000 0.000 0.239 57 L C 1.162 178.028 176.870 -0.007 0.000 1.325 57 L CA -0.348 54.482 54.840 -0.016 0.000 1.170 57 L CB -0.635 41.419 42.059 -0.008 0.000 1.538 57 L HN 0.204 nan 8.230 nan 0.000 0.452 58 S N -0.460 115.238 115.700 -0.004 0.000 2.576 58 S HA 0.169 4.639 4.470 0.000 0.000 0.272 58 S C 1.588 176.182 174.600 -0.011 0.000 1.352 58 S CA 0.007 58.205 58.200 -0.003 0.000 1.021 58 S CB 1.586 64.785 63.200 -0.002 0.000 0.887 58 S HN 0.343 nan 8.310 nan 0.000 0.542 59 A N 2.047 124.862 122.820 -0.008 0.000 1.948 59 A HA -0.097 4.223 4.320 0.000 0.000 0.220 59 A C 2.400 179.975 177.584 -0.014 0.000 1.177 59 A CA 2.272 54.303 52.037 -0.011 0.000 0.636 59 A CB -1.844 17.151 19.000 -0.007 0.000 0.815 59 A HN 1.252 nan 8.150 nan 0.000 0.449 60 T N -3.603 110.944 114.554 -0.012 0.000 3.054 60 T HA 0.141 4.491 4.350 0.000 0.000 0.259 60 T C 1.660 176.350 174.700 -0.017 0.000 1.092 60 T CA 1.097 63.190 62.100 -0.012 0.000 1.121 60 T CB 0.019 68.882 68.868 -0.008 0.000 0.912 60 T HN 0.492 nan 8.240 nan 0.000 0.489 61 K N 1.335 121.723 120.400 -0.020 0.000 2.284 61 K HA 0.142 4.462 4.320 0.000 0.000 0.198 61 K C 0.747 177.314 176.600 -0.055 0.000 1.048 61 K CA 0.088 56.357 56.287 -0.029 0.000 0.987 61 K CB 0.167 32.654 32.500 -0.022 0.000 0.800 61 K HN 0.554 nan 8.250 nan 0.000 0.486 62 K N 1.779 122.145 120.400 -0.056 0.000 2.469 62 K HA 0.004 4.324 4.320 0.000 0.000 0.274 62 K C -0.172 176.378 176.600 -0.082 0.000 0.983 62 K CA 0.007 56.246 56.287 -0.080 0.000 0.974 62 K CB 0.145 32.609 32.500 -0.061 0.000 0.913 62 K HN 0.001 nan 8.250 nan 0.000 0.493 63 N N -0.091 118.543 118.700 -0.110 0.000 2.725 63 N HA -0.186 4.554 4.740 0.000 0.000 0.249 63 N C -0.826 174.647 175.510 -0.061 0.000 1.103 63 N CA 1.732 54.728 53.050 -0.089 0.000 0.707 63 N CB -1.614 36.832 38.487 -0.069 0.000 1.043 63 N HN 1.003 nan 8.380 nan 0.000 0.553 64 T N -4.925 109.586 114.554 -0.072 0.000 2.841 64 T HA 0.520 4.870 4.350 0.000 0.000 0.296 64 T C 1.361 176.049 174.700 -0.020 0.000 1.166 64 T CA -0.898 61.184 62.100 -0.030 0.000 1.007 64 T CB 1.406 70.262 68.868 -0.019 0.000 1.253 64 T HN -0.149 nan 8.240 nan 0.000 0.511 65 M N 0.543 120.171 119.600 0.045 0.000 2.267 65 M HA -0.066 4.414 4.480 0.000 0.000 0.263 65 M C 1.915 178.279 176.300 0.107 0.000 1.063 65 M CA 1.450 56.827 55.300 0.128 0.000 1.090 65 M CB -0.858 31.809 32.600 0.111 0.000 1.392 65 M HN 0.731 nan 8.290 nan 0.000 0.422 66 E N 0.614 120.835 120.200 0.036 0.000 2.209 66 E HA -0.192 4.158 4.350 0.000 0.000 0.196 66 E C 1.896 178.493 176.600 -0.005 0.000 0.993 66 E CA 1.321 57.737 56.400 0.026 0.000 0.819 66 E CB -0.415 29.291 29.700 0.009 0.000 0.745 66 E HN 0.706 nan 8.360 nan 0.000 0.477 67 M N -1.457 118.078 119.600 -0.108 0.000 2.358 67 M HA -0.139 4.341 4.480 0.000 0.000 0.264 67 M C 1.261 177.447 176.300 -0.190 0.000 1.064 67 M CA 1.514 56.697 55.300 -0.195 0.000 1.093 67 M CB -0.520 31.867 32.600 -0.355 0.000 1.401 67 M HN -0.065 nan 8.290 nan 0.000 0.440 68 Y N 1.276 121.597 120.300 0.035 0.000 2.544 68 Y HA 0.255 4.805 4.550 0.000 0.000 0.286 68 Y C 0.476 176.428 175.900 0.087 0.000 1.141 68 Y CA 0.148 58.270 58.100 0.037 0.000 1.299 68 Y CB -0.034 38.414 38.460 -0.020 0.000 1.030 68 Y HN 0.229 nan 8.280 nan 0.000 0.543 69 R N 0.494 121.111 120.500 0.195 0.000 2.207 69 R HA 0.433 4.773 4.340 0.000 0.000 0.334 69 R C -1.078 175.290 176.300 0.113 0.000 1.013 69 R CA -0.481 55.706 56.100 0.145 0.000 0.858 69 R CB 1.356 31.715 30.300 0.097 0.000 1.094 69 R HN -0.176 nan 8.270 nan 0.000 0.457 70 V N 4.421 124.397 119.914 0.104 0.000 2.348 70 V HA 0.221 4.341 4.120 0.000 0.000 0.270 70 V C 0.494 176.595 176.094 0.010 0.000 1.037 70 V CA -0.620 61.695 62.300 0.024 0.000 0.872 70 V CB 0.891 32.670 31.823 -0.073 0.000 1.002 70 V HN 0.599 nan 8.190 nan 0.000 0.464 71 R N 4.844 125.350 120.500 0.009 0.000 2.316 71 R HA 0.504 4.844 4.340 0.000 0.000 0.314 71 R C -0.676 175.643 176.300 0.033 0.000 1.069 71 R CA 0.012 56.123 56.100 0.018 0.000 0.959 71 R CB 0.318 30.631 30.300 0.020 0.000 0.987 71 R HN 0.681 nan 8.270 nan 0.000 0.446 72 L N 2.422 123.682 121.223 0.061 0.000 2.331 72 L HA 0.630 4.970 4.340 0.000 0.000 0.268 72 L C -0.007 176.951 176.870 0.147 0.000 1.015 72 L CA -0.847 54.083 54.840 0.150 0.000 0.807 72 L CB 1.939 44.105 42.059 0.179 0.000 1.293 72 L HN 0.804 nan 8.230 nan 0.000 0.451 73 S N -1.948 113.863 115.700 0.185 0.000 2.638 73 S HA 0.239 4.710 4.470 0.000 0.000 0.274 73 S C -0.464 174.158 174.600 0.036 0.000 1.157 73 S CA -0.676 57.573 58.200 0.082 0.000 0.826 73 S CB 1.701 64.918 63.200 0.028 0.000 1.139 73 S HN 0.725 nan 8.310 nan 0.000 0.474 74 D N 0.577 120.981 120.400 0.007 0.000 2.323 74 D HA 0.026 4.666 4.640 0.000 0.000 0.239 74 D C 0.449 176.695 176.300 -0.090 0.000 1.129 74 D CA -0.292 53.691 54.000 -0.028 0.000 0.865 74 D CB -0.633 40.167 40.800 -0.000 0.000 0.913 74 D HN 0.739 nan 8.370 nan 0.000 0.517 75 K N 0.351 120.669 120.400 -0.137 0.000 2.494 75 K HA 0.144 4.464 4.320 0.000 0.000 0.273 75 K C -2.205 174.278 176.600 -0.194 0.000 0.970 75 K CA -1.177 55.015 56.287 -0.158 0.000 0.963 75 K CB -0.588 31.808 32.500 -0.175 0.000 0.913 75 K HN -0.116 nan 8.250 nan 0.000 0.502 76 P HA -0.122 nan 4.420 nan 0.000 0.266 76 P C -0.634 176.580 177.300 -0.144 0.000 1.193 76 P CA 0.256 63.296 63.100 -0.100 0.000 0.770 76 P CB 0.190 31.854 31.700 -0.060 0.000 0.836 77 H N 0.931 119.916 119.070 -0.140 0.000 3.140 77 H HA 0.121 4.677 4.556 0.000 0.000 0.316 77 H C -0.005 175.273 175.328 -0.082 0.000 0.986 77 H CA 1.230 57.206 56.048 -0.120 0.000 1.397 77 H CB 0.067 29.799 29.762 -0.050 0.000 1.377 77 H HN 0.308 nan 8.280 nan 0.000 0.585 78 T N 2.918 116.955 114.554 -0.861 0.000 2.906 78 T HA 0.188 4.538 4.350 0.000 0.000 0.295 78 T C 0.069 174.436 174.700 -0.555 0.000 1.075 78 T CA -0.894 60.876 62.100 -0.550 0.000 1.005 78 T CB 1.119 69.847 68.868 -0.233 0.000 1.136 78 T HN 0.677 nan 8.240 nan 0.000 0.498 79 D N 1.885 122.184 120.400 -0.168 0.000 2.358 79 D HA 0.218 4.858 4.640 0.000 0.000 0.224 79 D C -0.359 176.083 176.300 0.237 0.000 1.123 79 D CA 0.036 54.069 54.000 0.054 0.000 0.833 79 D CB 0.259 41.086 40.800 0.044 0.000 0.946 79 D HN 0.472 nan 8.370 nan 0.000 0.505 80 D N 1.383 121.886 120.400 0.172 0.000 2.255 80 D HA 0.192 4.832 4.640 0.000 0.000 0.249 80 D C -2.205 174.129 176.300 0.057 0.000 1.078 80 D CA -1.559 52.541 54.000 0.167 0.000 0.896 80 D CB 1.431 42.262 40.800 0.052 0.000 1.194 80 D HN -0.036 nan 8.370 nan 0.000 0.429 81 P HA 0.132 nan 4.420 nan 0.000 0.268 81 P C 0.919 177.960 177.300 -0.432 0.000 1.204 81 P CA -0.071 62.583 63.100 -0.744 0.000 0.768 81 P CB 0.949 32.287 31.700 -0.603 0.000 0.842 82 I N 2.007 122.267 120.570 -0.517 0.000 2.286 82 I HA -0.118 4.052 4.170 0.000 0.000 0.245 82 I C 0.932 176.858 176.117 -0.319 0.000 1.104 82 I CA 1.406 62.488 61.300 -0.363 0.000 1.397 82 I CB -0.211 37.495 38.000 -0.489 0.000 1.072 82 I HN 0.331 nan 8.210 nan 0.000 0.417 83 L N -2.853 118.140 121.223 -0.383 0.000 2.540 83 L HA 0.633 4.973 4.340 0.000 0.000 0.256 83 L C -1.401 175.345 176.870 -0.206 0.000 1.001 83 L CA -0.858 53.825 54.840 -0.261 0.000 0.843 83 L CB 1.744 43.608 42.059 -0.326 0.000 1.436 83 L HN -0.291 nan 8.230 nan 0.000 0.410 84 C N 2.180 121.439 119.300 -0.068 0.000 2.535 84 C HA 0.849 5.309 4.460 0.000 0.000 0.319 84 C C -0.593 174.458 174.990 0.101 0.000 1.171 84 C CA -0.584 58.437 59.018 0.004 0.000 1.394 84 C CB 1.255 28.995 27.740 0.000 0.000 1.990 84 C HN 0.915 nan 8.230 nan 0.000 0.466 85 L N 2.130 123.442 121.223 0.148 0.000 2.455 85 L HA 0.515 4.855 4.340 0.000 0.000 0.264 85 L C -0.444 176.546 176.870 0.200 0.000 0.968 85 L CA 0.184 55.130 54.840 0.177 0.000 0.827 85 L CB 2.243 44.419 42.059 0.196 0.000 1.317 85 L HN 0.730 nan 8.230 nan 0.000 0.407 86 S N 3.646 119.459 115.700 0.188 0.000 2.513 86 S HA 0.290 4.760 4.470 0.000 0.000 0.276 86 S C -0.079 174.599 174.600 0.130 0.000 1.254 86 S CA -0.413 57.892 58.200 0.175 0.000 1.053 86 S CB 1.111 64.410 63.200 0.165 0.000 0.958 86 S HN 0.448 nan 8.310 nan 0.000 0.491 87 L N 4.801 126.092 121.223 0.113 0.000 2.382 87 L HA 0.227 4.567 4.340 0.000 0.000 0.259 87 L C -0.301 176.678 176.870 0.183 0.000 1.291 87 L CA 0.569 55.504 54.840 0.158 0.000 1.176 87 L CB -0.823 41.356 42.059 0.200 0.000 1.373 87 L HN 0.506 nan 8.230 nan 0.000 0.426 88 S N 4.312 120.090 115.700 0.131 0.000 2.112 88 S HA 0.327 4.797 4.470 0.000 0.000 0.151 88 S C -1.890 172.719 174.600 0.015 0.000 1.723 88 S CA -0.610 57.671 58.200 0.134 0.000 1.263 88 S CB 0.746 64.022 63.200 0.126 0.000 1.194 88 S HN 0.366 nan 8.310 nan 0.000 0.419 89 P HA -0.000 nan 4.420 nan 0.000 0.222 89 P C 1.092 178.275 177.300 -0.195 0.000 1.147 89 P CA 0.707 63.658 63.100 -0.248 0.000 0.790 89 P CB 0.171 31.552 31.700 -0.531 0.000 0.780 90 A N -0.481 122.255 122.820 -0.140 0.000 2.147 90 A HA 0.087 4.407 4.320 0.000 0.000 0.211 90 A C 2.044 179.612 177.584 -0.026 0.000 1.160 90 A CA 1.239 53.229 52.037 -0.078 0.000 0.781 90 A CB -0.531 18.461 19.000 -0.014 0.000 0.842 90 A HN 0.318 nan 8.150 nan 0.000 0.475 91 S N -1.352 114.353 115.700 0.008 0.000 2.575 91 S HA 0.081 4.551 4.470 0.000 0.000 0.230 91 S C 0.455 175.064 174.600 0.015 0.000 1.062 91 S CA 0.085 58.303 58.200 0.031 0.000 0.913 91 S CB -0.387 62.856 63.200 0.072 0.000 0.837 91 S HN 0.430 nan 8.310 nan 0.000 0.487 92 D N 4.005 124.416 120.400 0.018 0.000 2.458 92 D HA 0.103 4.743 4.640 0.000 0.000 0.243 92 D C -1.589 174.699 176.300 -0.020 0.000 1.146 92 D CA -1.174 52.839 54.000 0.022 0.000 0.877 92 D CB 1.476 42.304 40.800 0.046 0.000 1.176 92 D HN 0.055 nan 8.370 nan 0.000 0.461 93 P HA -0.085 nan 4.420 nan 0.000 0.220 93 P C 1.026 178.320 177.300 -0.010 0.000 1.148 93 P CA 0.971 64.062 63.100 -0.015 0.000 0.803 93 P CB 0.228 31.948 31.700 0.033 0.000 0.782 94 R N -1.013 119.478 120.500 -0.015 0.000 2.193 94 R HA 0.121 4.461 4.340 0.000 0.000 0.213 94 R C 2.148 178.385 176.300 -0.105 0.000 1.055 94 R CA 0.768 56.833 56.100 -0.058 0.000 0.995 94 R CB -0.405 29.862 30.300 -0.054 0.000 0.893 94 R HN 0.254 nan 8.270 nan 0.000 0.459 95 L N -0.699 120.470 121.223 -0.089 0.000 2.500 95 L HA 0.072 4.412 4.340 0.000 0.000 0.219 95 L C 2.195 178.979 176.870 -0.143 0.000 1.057 95 L CA 0.356 55.131 54.840 -0.109 0.000 0.854 95 L CB -0.112 41.905 42.059 -0.071 0.000 1.078 95 L HN 0.166 nan 8.230 nan 0.000 0.480 96 S N -0.797 114.787 115.700 -0.193 0.000 2.440 96 S HA -0.211 4.259 4.470 0.000 0.000 0.240 96 S C 1.580 176.009 174.600 -0.285 0.000 1.014 96 S CA 1.112 59.162 58.200 -0.249 0.000 0.980 96 S CB -0.531 62.505 63.200 -0.274 0.000 0.775 96 S HN 0.473 nan 8.310 nan 0.000 0.499 97 H N 1.761 120.873 119.070 0.071 0.000 2.586 97 H HA 0.249 4.805 4.556 0.000 0.000 0.273 97 H C 1.037 176.383 175.328 0.030 0.000 0.997 97 H CA 0.742 56.837 56.048 0.078 0.000 1.177 97 H CB -0.507 29.291 29.762 0.060 0.000 1.471 97 H HN 0.659 nan 8.280 nan 0.000 0.538 98 T N -1.776 112.803 114.554 0.042 0.000 2.802 98 T HA 0.002 4.352 4.350 0.000 0.000 0.305 98 T C 1.684 176.372 174.700 -0.020 0.000 1.053 98 T CA -0.436 61.657 62.100 -0.011 0.000 1.058 98 T CB 1.268 70.076 68.868 -0.099 0.000 0.988 98 T HN -0.033 nan 8.240 nan 0.000 0.539 99 M N 1.125 120.705 119.600 -0.034 0.000 2.108 99 M HA 0.001 4.481 4.480 0.000 0.000 0.261 99 M C 1.818 178.082 176.300 -0.060 0.000 1.066 99 M CA 1.414 56.696 55.300 -0.030 0.000 1.107 99 M CB -1.446 31.130 32.600 -0.039 0.000 1.356 99 M HN 0.764 nan 8.290 nan 0.000 0.406 100 L N -0.188 120.959 121.223 -0.127 0.000 2.012 100 L HA 0.001 4.341 4.340 0.000 0.000 0.210 100 L C 2.203 178.992 176.870 -0.136 0.000 1.073 100 L CA 2.334 57.065 54.840 -0.182 0.000 0.748 100 L CB -1.406 40.465 42.059 -0.313 0.000 0.891 100 L HN 0.395 nan 8.230 nan 0.000 0.431 101 G N -1.188 107.528 108.800 -0.139 0.000 2.421 101 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 101 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 101 G C 1.417 176.245 174.900 -0.120 0.000 1.171 101 G CA 0.700 45.719 45.100 -0.136 0.000 0.775 101 G HN 0.426 nan 8.290 nan 0.000 0.543 102 E N 0.538 120.697 120.200 -0.068 0.000 2.058 102 E HA -0.098 4.252 4.350 0.000 0.000 0.194 102 E C 2.605 179.247 176.600 0.069 0.000 0.997 102 E CA 0.686 57.059 56.400 -0.045 0.000 0.801 102 E CB -0.293 29.442 29.700 0.059 0.000 0.746 102 E HN 0.535 nan 8.360 nan 0.000 0.450 103 I N 0.479 121.118 120.570 0.115 0.000 2.252 103 I HA -0.255 3.915 4.170 0.000 0.000 0.245 103 I C 2.233 178.533 176.117 0.305 0.000 1.102 103 I CA 0.504 61.947 61.300 0.239 0.000 1.385 103 I CB -0.173 37.913 38.000 0.143 0.000 1.064 103 I HN 0.046 nan 8.210 nan 0.000 0.414 104 L N 0.632 121.954 121.223 0.165 0.000 2.187 104 L HA -0.205 4.135 4.340 0.000 0.000 0.213 104 L C 1.932 178.880 176.870 0.129 0.000 1.100 104 L CA 1.641 56.593 54.840 0.186 0.000 0.765 104 L CB -0.917 41.177 42.059 0.058 0.000 0.904 104 L HN 0.290 nan 8.230 nan 0.000 0.437 105 N N -1.666 117.007 118.700 -0.045 0.000 2.521 105 N HA -0.100 4.641 4.740 0.000 0.000 0.188 105 N C 0.662 175.983 175.510 -0.315 0.000 1.146 105 N CA 0.522 53.437 53.050 -0.225 0.000 0.893 105 N CB 0.137 38.292 38.487 -0.554 0.000 0.975 105 N HN 0.412 nan 8.380 nan 0.000 0.451 106 Y N -0.968 119.294 120.300 -0.063 0.000 2.468 106 Y HA 0.199 4.749 4.550 0.000 0.000 0.268 106 Y C -0.319 175.290 175.900 -0.485 0.000 1.177 106 Y CA -0.074 57.888 58.100 -0.231 0.000 1.265 106 Y CB 0.198 38.502 38.460 -0.259 0.000 1.103 106 Y HN -0.074 nan 8.280 nan 0.000 0.522 107 Y N -1.863 118.492 120.300 0.091 0.000 2.545 107 Y HA 0.256 4.806 4.550 0.000 0.000 0.348 107 Y C 1.229 177.138 175.900 0.014 0.000 1.002 107 Y CA -1.071 57.059 58.100 0.049 0.000 1.039 107 Y CB 1.707 40.219 38.460 0.087 0.000 1.271 107 Y HN -0.231 nan 8.280 nan 0.000 0.467 108 T N -1.067 113.526 114.554 0.066 0.000 3.014 108 T HA 0.046 4.396 4.350 0.000 0.000 0.263 108 T C -0.152 174.607 174.700 0.098 0.000 1.078 108 T CA 0.897 62.965 62.100 -0.053 0.000 1.135 108 T CB -0.225 68.432 68.868 -0.351 0.000 0.895 108 T HN 0.519 nan 8.240 nan 0.000 0.480 109 H N 0.058 119.237 119.070 0.182 0.000 2.600 109 H HA 0.479 5.035 4.556 0.000 0.000 0.357 109 H C -0.925 174.618 175.328 0.358 0.000 1.106 109 H CA -1.454 54.704 56.048 0.183 0.000 1.193 109 H CB 1.648 31.351 29.762 -0.098 0.000 1.594 109 H HN 0.333 nan 8.280 nan 0.000 0.526 110 W N 1.672 123.185 121.300 0.355 0.000 2.950 110 W HA 0.840 5.500 4.660 0.000 0.000 0.340 110 W C -1.875 174.481 176.519 -0.271 0.000 1.139 110 W CA -1.274 56.106 57.345 0.060 0.000 1.188 110 W CB 1.275 30.746 29.460 0.018 0.000 1.426 110 W HN 0.704 nan 8.180 nan 0.000 0.531 111 A N 1.629 123.938 122.820 -0.851 0.000 2.594 111 A HA 0.913 5.233 4.320 0.000 0.000 0.295 111 A C -0.188 176.472 177.584 -1.539 0.000 1.071 111 A CA -0.084 50.916 52.037 -1.729 0.000 0.685 111 A CB 1.027 18.724 19.000 -2.172 0.000 1.285 111 A HN 2.302 nan 8.150 nan 0.000 0.405 112 G N -0.378 107.465 108.800 -1.595 0.000 2.408 112 G HA2 0.447 4.407 3.960 0.000 0.000 0.682 112 G HA3 0.447 4.407 3.960 0.000 0.000 0.682 112 G C -0.378 174.712 174.900 0.315 0.000 1.303 112 G CA -0.264 44.508 45.100 -0.546 0.000 0.966 112 G HN 1.547 nan 8.290 nan 0.000 0.560 113 S N -0.531 115.374 115.700 0.341 0.000 2.586 113 S HA 0.776 5.246 4.470 0.000 0.000 0.274 113 S C 0.445 175.222 174.600 0.295 0.000 1.281 113 S CA -0.379 58.033 58.200 0.353 0.000 1.035 113 S CB 1.105 64.433 63.200 0.213 0.000 0.962 113 S HN 0.645 nan 8.310 nan 0.000 0.512 114 L N 1.852 123.170 121.223 0.158 0.000 2.279 114 L HA 0.690 5.030 4.340 0.000 0.000 0.262 114 L C -0.460 176.355 176.870 -0.093 0.000 1.019 114 L CA -0.984 53.811 54.840 -0.075 0.000 0.823 114 L CB 1.643 43.608 42.059 -0.156 0.000 1.358 114 L HN 0.613 nan 8.230 nan 0.000 0.432 115 K N 0.367 120.623 120.400 -0.239 0.000 2.525 115 K HA 0.573 4.893 4.320 0.000 0.000 0.254 115 K C -1.828 174.582 176.600 -0.318 0.000 0.934 115 K CA -0.613 55.588 56.287 -0.143 0.000 0.802 115 K CB 2.055 34.504 32.500 -0.085 0.000 1.295 115 K HN 0.162 nan 8.250 nan 0.000 0.433 116 F N 1.139 121.055 119.950 -0.058 0.000 2.427 116 F HA 0.341 4.868 4.527 0.000 0.000 0.346 116 F C -0.017 175.690 175.800 -0.156 0.000 1.120 116 F CA -0.352 57.579 58.000 -0.115 0.000 1.033 116 F CB 2.401 41.389 39.000 -0.021 0.000 1.126 116 F HN 0.429 nan 8.300 nan 0.000 0.462 117 T N 4.472 118.961 114.554 -0.107 0.000 2.792 117 T HA 0.523 4.873 4.350 0.000 0.000 0.280 117 T C -0.877 173.697 174.700 -0.211 0.000 0.990 117 T CA -0.468 61.566 62.100 -0.110 0.000 0.960 117 T CB 0.494 69.312 68.868 -0.084 0.000 0.939 117 T HN 0.134 nan 8.240 nan 0.000 0.439 118 F N 2.480 122.407 119.950 -0.038 0.000 2.443 118 F HA 0.627 5.154 4.527 0.000 0.000 0.335 118 F C -0.102 175.717 175.800 0.033 0.000 1.104 118 F CA -1.183 56.838 58.000 0.034 0.000 1.013 118 F CB 1.320 40.299 39.000 -0.035 0.000 1.136 118 F HN 0.275 nan 8.300 nan 0.000 0.470 119 L N 4.707 126.227 121.223 0.495 0.000 2.305 119 L HA 0.477 4.817 4.340 0.000 0.000 0.284 119 L C -1.222 176.013 176.870 0.608 0.000 1.013 119 L CA -0.544 54.585 54.840 0.482 0.000 0.819 119 L CB 0.546 42.848 42.059 0.406 0.000 1.227 119 L HN 0.463 nan 8.230 nan 0.000 0.417 120 F N 5.489 125.760 119.950 0.535 0.000 2.445 120 F HA 0.274 4.801 4.527 0.000 0.000 0.359 120 F C 0.510 176.439 175.800 0.216 0.000 1.101 120 F CA -0.178 58.032 58.000 0.351 0.000 1.177 120 F CB 0.568 39.715 39.000 0.246 0.000 1.110 120 F HN 0.566 nan 8.300 nan 0.000 0.522 121 C N 5.752 124.806 119.300 -0.410 0.000 2.647 121 C HA 0.414 4.874 4.460 0.000 0.000 0.296 121 C C 1.354 176.048 174.990 -0.493 0.000 1.403 121 C CA -0.360 58.475 59.018 -0.304 0.000 1.781 121 C CB -1.473 26.205 27.740 -0.104 0.000 2.464 121 C HN 1.012 nan 8.230 nan 0.000 0.559 122 G N 1.242 109.375 108.800 -1.112 0.000 2.553 122 G HA2 0.427 4.387 3.960 0.000 0.000 0.278 122 G HA3 0.427 4.387 3.960 0.000 0.000 0.278 122 G C 0.288 175.121 174.900 -0.111 0.000 1.349 122 G CA 0.098 44.848 45.100 -0.583 0.000 1.037 122 G HN 0.547 nan 8.290 nan 0.000 0.508 123 S N -0.768 114.958 115.700 0.044 0.000 2.600 123 S HA 0.111 4.581 4.470 0.000 0.000 0.265 123 S C 1.618 176.314 174.600 0.161 0.000 1.325 123 S CA -0.232 58.021 58.200 0.087 0.000 1.002 123 S CB 1.077 64.317 63.200 0.067 0.000 0.921 123 S HN 0.573 nan 8.310 nan 0.000 0.554 124 M N 0.487 120.159 119.600 0.120 0.000 2.149 124 M HA -0.102 4.378 4.480 0.000 0.000 0.261 124 M C 1.370 177.728 176.300 0.097 0.000 1.064 124 M CA 1.703 57.072 55.300 0.116 0.000 1.102 124 M CB -0.581 32.066 32.600 0.078 0.000 1.369 124 M HN 0.695 nan 8.290 nan 0.000 0.408 125 M N 0.330 119.979 119.600 0.082 0.000 2.460 125 M HA 0.035 4.515 4.480 0.000 0.000 0.263 125 M C 0.938 177.279 176.300 0.068 0.000 1.071 125 M CA 0.535 55.872 55.300 0.061 0.000 1.096 125 M CB -1.493 31.137 32.600 0.049 0.000 1.408 125 M HN 0.232 nan 8.290 nan 0.000 0.463 126 A N 1.398 124.291 122.820 0.122 0.000 2.409 126 A HA 0.399 4.719 4.320 0.000 0.000 0.262 126 A C 0.689 178.274 177.584 0.002 0.000 1.113 126 A CA -0.182 51.932 52.037 0.129 0.000 0.790 126 A CB -0.009 19.188 19.000 0.327 0.000 1.046 126 A HN 0.473 nan 8.150 nan 0.000 0.496 127 T N -0.418 114.091 114.554 -0.075 0.000 2.926 127 T HA 0.899 5.249 4.350 0.000 0.000 0.289 127 T C -0.063 174.487 174.700 -0.250 0.000 1.054 127 T CA -0.226 61.763 62.100 -0.185 0.000 1.015 127 T CB 1.959 70.761 68.868 -0.109 0.000 1.167 127 T HN 2.164 nan 8.240 nan 0.000 0.526 128 G N 0.446 109.059 108.800 -0.312 0.000 2.384 128 G HA2 0.476 4.436 3.960 0.000 0.000 0.300 128 G HA3 0.476 4.436 3.960 0.000 0.000 0.300 128 G C -2.090 172.619 174.900 -0.318 0.000 1.582 128 G CA -1.077 43.857 45.100 -0.277 0.000 0.875 128 G HN 0.771 nan 8.290 nan 0.000 0.628 129 K N 0.645 120.935 120.400 -0.184 0.000 2.323 129 K HA 0.694 5.014 4.320 0.000 0.000 0.259 129 K C -0.510 176.027 176.600 -0.105 0.000 0.947 129 K CA -0.619 55.571 56.287 -0.160 0.000 0.819 129 K CB 2.312 34.777 32.500 -0.057 0.000 1.109 129 K HN 0.356 nan 8.250 nan 0.000 0.429 130 L N 3.145 124.290 121.223 -0.129 0.000 2.319 130 L HA 0.587 4.927 4.340 0.000 0.000 0.267 130 L C -0.810 176.129 176.870 0.116 0.000 1.011 130 L CA -1.246 53.571 54.840 -0.038 0.000 0.818 130 L CB 1.611 43.586 42.059 -0.139 0.000 1.316 130 L HN 0.451 nan 8.230 nan 0.000 0.432 131 L N 2.115 123.418 121.223 0.133 0.000 2.298 131 L HA 0.555 4.895 4.340 0.000 0.000 0.284 131 L C -1.011 175.973 176.870 0.191 0.000 1.013 131 L CA -0.536 54.416 54.840 0.186 0.000 0.824 131 L CB 1.620 43.765 42.059 0.143 0.000 1.221 131 L HN 0.281 nan 8.230 nan 0.000 0.418 132 V N 4.011 124.047 119.914 0.203 0.000 2.394 132 V HA 0.479 4.599 4.120 0.000 0.000 0.282 132 V C 0.080 176.316 176.094 0.237 0.000 1.031 132 V CA -0.279 62.118 62.300 0.162 0.000 0.881 132 V CB 1.407 33.329 31.823 0.165 0.000 0.982 132 V HN 0.792 nan 8.190 nan 0.000 0.451 133 S N 3.923 119.762 115.700 0.231 0.000 2.513 133 S HA 0.714 5.184 4.470 0.000 0.000 0.299 133 S C -1.603 173.176 174.600 0.298 0.000 1.087 133 S CA -0.479 57.880 58.200 0.264 0.000 1.012 133 S CB 1.301 64.641 63.200 0.233 0.000 1.044 133 S HN 0.642 nan 8.310 nan 0.000 0.485 134 Y N 3.167 123.562 120.300 0.157 0.000 2.326 134 Y HA 0.669 5.219 4.550 0.000 0.000 0.329 134 Y C -0.649 175.333 175.900 0.137 0.000 0.973 134 Y CA -1.264 56.918 58.100 0.137 0.000 1.162 134 Y CB 1.137 39.681 38.460 0.138 0.000 1.147 134 Y HN 0.753 nan 8.280 nan 0.000 0.456 135 A N 9.222 131.931 122.820 -0.185 0.000 2.273 135 A HA 0.646 4.966 4.320 0.000 0.000 0.320 135 A C -2.757 174.501 177.584 -0.543 0.000 1.358 135 A CA -1.873 50.001 52.037 -0.271 0.000 0.910 135 A CB -0.096 18.949 19.000 0.075 0.000 1.159 135 A HN 0.551 nan 8.150 nan 0.000 0.526 136 P HA 0.152 nan 4.420 nan 0.000 0.267 136 P C -2.401 174.778 177.300 -0.202 0.000 1.201 136 P CA -0.581 62.237 63.100 -0.470 0.000 0.775 136 P CB -0.239 31.256 31.700 -0.343 0.000 0.854 137 P HA 0.178 nan 4.420 nan 0.000 0.274 137 P C 0.870 178.175 177.300 0.008 0.000 1.260 137 P CA 0.374 63.421 63.100 -0.089 0.000 0.793 137 P CB 0.158 31.782 31.700 -0.126 0.000 1.048 138 G N -2.165 106.687 108.800 0.087 0.000 2.231 138 G HA2 0.052 4.012 3.960 0.000 0.000 0.206 138 G HA3 0.052 4.012 3.960 0.000 0.000 0.206 138 G C 0.155 175.094 174.900 0.065 0.000 0.996 138 G CA 0.190 45.323 45.100 0.055 0.000 0.645 138 G HN 0.870 nan 8.290 nan 0.000 0.498 139 A N -0.202 122.674 122.820 0.093 0.000 2.389 139 A HA 0.702 5.022 4.320 0.000 0.000 0.293 139 A C -0.480 177.123 177.584 0.032 0.000 1.186 139 A CA -0.238 51.829 52.037 0.049 0.000 0.828 139 A CB 0.738 19.753 19.000 0.024 0.000 1.369 139 A HN 0.133 nan 8.150 nan 0.000 0.446 140 D N 2.118 122.505 120.400 -0.023 0.000 2.472 140 D HA 0.214 4.854 4.640 0.000 0.000 0.248 140 D C -2.116 174.068 176.300 -0.194 0.000 1.174 140 D CA 0.120 54.069 54.000 -0.086 0.000 0.883 140 D CB 0.192 40.952 40.800 -0.066 0.000 1.149 140 D HN 0.135 nan 8.370 nan 0.000 0.488 141 P HA 0.086 nan 4.420 nan 0.000 0.262 141 P C -2.455 174.662 177.300 -0.305 0.000 1.182 141 P CA -0.955 61.683 63.100 -0.769 0.000 0.761 141 P CB -0.370 30.625 31.700 -1.175 0.000 0.795 142 P HA 0.111 nan 4.420 nan 0.000 0.271 142 P C 0.376 177.738 177.300 0.103 0.000 1.233 142 P CA 0.188 63.291 63.100 0.004 0.000 0.764 142 P CB 0.505 32.249 31.700 0.073 0.000 0.825 143 K N 1.563 122.019 120.400 0.092 0.000 2.402 143 K HA 0.199 4.519 4.320 0.000 0.000 0.204 143 K C 0.286 177.026 176.600 0.234 0.000 1.056 143 K CA 0.288 56.661 56.287 0.144 0.000 1.069 143 K CB 0.811 33.339 32.500 0.046 0.000 0.888 143 K HN 0.367 nan 8.250 nan 0.000 0.546 144 K N 0.550 121.034 120.400 0.140 0.000 2.464 144 K HA 0.294 4.614 4.320 0.000 0.000 0.253 144 K C 0.611 176.936 176.600 -0.458 0.000 0.933 144 K CA -0.492 55.800 56.287 0.008 0.000 0.801 144 K CB 2.495 34.974 32.500 -0.036 0.000 1.271 144 K HN -0.199 nan 8.250 nan 0.000 0.430 145 R N 1.667 121.696 120.500 -0.785 0.000 2.133 145 R HA -0.215 4.125 4.340 0.000 0.000 0.247 145 R C 1.557 177.533 176.300 -0.540 0.000 1.151 145 R CA 2.028 57.497 56.100 -1.051 0.000 0.971 145 R CB 0.090 30.074 30.300 -0.528 0.000 0.866 145 R HN 0.521 nan 8.270 nan 0.000 0.447 146 K N 0.001 120.218 120.400 -0.304 0.000 2.089 146 K HA -0.223 4.097 4.320 0.000 0.000 0.210 146 K C 1.768 178.254 176.600 -0.189 0.000 1.048 146 K CA 2.265 58.435 56.287 -0.194 0.000 0.926 146 K CB 0.062 32.489 32.500 -0.121 0.000 0.714 146 K HN 0.166 nan 8.250 nan 0.000 0.448 147 E N -0.599 119.483 120.200 -0.197 0.000 2.060 147 E HA 0.023 4.373 4.350 0.000 0.000 0.189 147 E C 1.745 178.246 176.600 -0.165 0.000 0.974 147 E CA 1.033 57.348 56.400 -0.143 0.000 0.808 147 E CB -0.194 29.448 29.700 -0.098 0.000 0.768 147 E HN 0.358 nan 8.360 nan 0.000 0.453 148 A N 1.588 124.255 122.820 -0.255 0.000 1.940 148 A HA -0.246 4.074 4.320 0.000 0.000 0.219 148 A C 2.254 179.684 177.584 -0.256 0.000 1.176 148 A CA 2.071 53.982 52.037 -0.209 0.000 0.631 148 A CB -0.838 17.966 19.000 -0.327 0.000 0.814 148 A HN 0.448 nan 8.150 nan 0.000 0.446 149 M N -0.887 118.483 119.600 -0.384 0.000 2.267 149 M HA -0.057 4.423 4.480 0.000 0.000 0.263 149 M C 1.443 177.567 176.300 -0.293 0.000 1.063 149 M CA 1.816 56.788 55.300 -0.547 0.000 1.090 149 M CB -0.456 31.912 32.600 -0.388 0.000 1.392 149 M HN 0.275 nan 8.290 nan 0.000 0.422 150 L N 0.731 121.872 121.223 -0.136 0.000 2.478 150 L HA 0.176 4.516 4.340 0.000 0.000 0.223 150 L C 1.663 178.543 176.870 0.017 0.000 1.140 150 L CA 0.100 54.918 54.840 -0.037 0.000 0.842 150 L CB -0.773 41.258 42.059 -0.048 0.000 0.953 150 L HN 0.482 nan 8.230 nan 0.000 0.452 151 G N -0.976 107.837 108.800 0.021 0.000 2.583 151 G HA2 0.241 4.201 3.960 0.000 0.000 0.280 151 G HA3 0.241 4.201 3.960 0.000 0.000 0.280 151 G C -0.453 174.552 174.900 0.174 0.000 1.376 151 G CA -0.348 44.778 45.100 0.043 0.000 1.043 151 G HN -0.101 nan 8.290 nan 0.000 0.538 152 T N 1.345 115.975 114.554 0.128 0.000 2.853 152 T HA 0.394 4.744 4.350 0.000 0.000 0.298 152 T C -0.093 174.789 174.700 0.302 0.000 0.978 152 T CA 0.472 62.691 62.100 0.198 0.000 1.152 152 T CB -0.192 68.831 68.868 0.258 0.000 0.914 152 T HN 0.702 nan 8.240 nan 0.000 0.539 153 H N -0.216 118.925 119.070 0.119 0.000 3.014 153 H HA 0.624 5.180 4.556 0.000 0.000 0.337 153 H C -1.973 173.425 175.328 0.116 0.000 1.320 153 H CA -1.054 55.069 56.048 0.126 0.000 1.128 153 H CB 0.696 30.517 29.762 0.097 0.000 1.862 153 H HN 0.322 nan 8.280 nan 0.000 0.536 154 V N 2.427 122.466 119.914 0.208 0.000 2.531 154 V HA 0.299 4.419 4.120 0.000 0.000 0.301 154 V C 0.257 176.493 176.094 0.237 0.000 1.034 154 V CA -0.649 61.739 62.300 0.145 0.000 0.865 154 V CB 1.648 33.550 31.823 0.132 0.000 0.995 154 V HN 0.595 nan 8.190 nan 0.000 0.424 155 I N 4.618 125.317 120.570 0.214 0.000 2.301 155 I HA 0.219 4.389 4.170 0.000 0.000 0.292 155 I C -0.636 175.634 176.117 0.255 0.000 1.046 155 I CA -0.080 61.356 61.300 0.227 0.000 1.282 155 I CB 0.638 38.745 38.000 0.177 0.000 1.409 155 I HN 0.690 nan 8.210 nan 0.000 0.484 156 W N 8.421 129.750 121.300 0.049 0.000 2.358 156 W HA 0.256 4.916 4.660 0.000 0.000 0.307 156 W C -0.385 176.133 176.519 -0.001 0.000 1.203 156 W CA -1.083 56.281 57.345 0.032 0.000 1.279 156 W CB 0.508 29.989 29.460 0.035 0.000 1.264 156 W HN 0.385 nan 8.180 nan 0.000 0.474 157 D N 6.015 126.571 120.400 0.261 0.000 2.313 157 D HA 0.228 4.868 4.640 0.000 0.000 0.239 157 D C 0.067 176.311 176.300 -0.093 0.000 1.142 157 D CA -0.221 53.777 54.000 -0.003 0.000 0.847 157 D CB 0.504 41.331 40.800 0.045 0.000 1.082 157 D HN 0.315 nan 8.370 nan 0.000 0.480 158 I N 3.520 123.826 120.570 -0.440 0.000 2.618 158 I HA 0.405 4.575 4.170 0.000 0.000 0.284 158 I C 1.379 177.396 176.117 -0.166 0.000 1.146 158 I CA 0.504 61.545 61.300 -0.431 0.000 1.425 158 I CB 0.732 38.193 38.000 -0.899 0.000 1.383 158 I HN 0.538 nan 8.210 nan 0.000 0.562 159 G N 4.437 113.228 108.800 -0.015 0.000 2.474 159 G HA2 0.236 4.196 3.960 0.000 0.000 0.234 159 G HA3 0.236 4.196 3.960 0.000 0.000 0.234 159 G C 0.202 175.155 174.900 0.089 0.000 1.204 159 G CA -0.726 44.391 45.100 0.029 0.000 0.939 159 G HN 0.430 nan 8.290 nan 0.000 0.491 160 L N 0.454 121.725 121.223 0.080 0.000 2.083 160 L HA 0.047 4.387 4.340 0.000 0.000 0.209 160 L C 0.942 177.873 176.870 0.103 0.000 1.083 160 L CA 0.802 55.693 54.840 0.085 0.000 0.752 160 L CB -0.348 41.748 42.059 0.062 0.000 0.899 160 L HN 0.244 nan 8.230 nan 0.000 0.433 161 Q N 0.939 120.805 119.800 0.109 0.000 2.348 161 Q HA 0.029 4.369 4.340 0.000 0.000 0.251 161 Q C 1.413 177.526 176.000 0.189 0.000 1.113 161 Q CA 0.386 56.259 55.803 0.116 0.000 0.902 161 Q CB 1.020 29.816 28.738 0.097 0.000 1.333 161 Q HN 0.334 nan 8.270 nan 0.000 0.457 162 S N 0.981 116.792 115.700 0.186 0.000 2.419 162 S HA -0.063 4.407 4.470 0.000 0.000 0.235 162 S C 0.703 175.533 174.600 0.383 0.000 1.019 162 S CA 0.562 58.930 58.200 0.280 0.000 0.982 162 S CB 0.282 63.614 63.200 0.221 0.000 0.789 162 S HN 0.363 nan 8.310 nan 0.000 0.490 163 S N -0.596 115.228 115.700 0.205 0.000 2.638 163 S HA 0.721 5.191 4.470 0.000 0.000 0.302 163 S C -0.835 173.634 174.600 -0.220 0.000 1.096 163 S CA -0.771 57.451 58.200 0.037 0.000 0.953 163 S CB 1.727 64.920 63.200 -0.013 0.000 1.107 163 S HN 0.528 nan 8.310 nan 0.000 0.503 164 C N 1.652 120.599 119.300 -0.588 0.000 2.783 164 C HA 0.781 5.241 4.460 0.000 0.000 0.312 164 C C -0.704 174.096 174.990 -0.317 0.000 1.182 164 C CA -0.149 58.511 59.018 -0.597 0.000 1.432 164 C CB 1.029 28.003 27.740 -1.278 0.000 1.933 164 C HN 0.905 nan 8.230 nan 0.000 0.473 165 T N 5.738 120.206 114.554 -0.143 0.000 2.792 165 T HA 0.454 4.804 4.350 0.000 0.000 0.280 165 T C -0.500 174.228 174.700 0.047 0.000 0.990 165 T CA -0.200 61.881 62.100 -0.031 0.000 0.960 165 T CB 1.287 70.133 68.868 -0.036 0.000 0.939 165 T HN 0.781 nan 8.240 nan 0.000 0.439 166 M N 4.291 123.977 119.600 0.144 0.000 2.205 166 M HA 0.517 4.997 4.480 0.000 0.000 0.344 166 M C -1.261 175.145 176.300 0.177 0.000 1.085 166 M CA -0.731 54.675 55.300 0.177 0.000 1.001 166 M CB 0.778 33.529 32.600 0.251 0.000 1.626 166 M HN 0.304 nan 8.290 nan 0.000 0.442 167 V N 5.810 125.803 119.914 0.130 0.000 2.461 167 V HA 0.208 4.328 4.120 0.000 0.000 0.275 167 V C -0.127 176.048 176.094 0.134 0.000 1.047 167 V CA -0.641 61.726 62.300 0.112 0.000 0.955 167 V CB 1.254 33.126 31.823 0.081 0.000 0.988 167 V HN 0.653 nan 8.190 nan 0.000 0.471 168 V N 8.796 128.767 119.914 0.096 0.000 2.322 168 V HA 0.228 4.348 4.120 0.000 0.000 0.258 168 V C -1.994 174.132 176.094 0.053 0.000 1.074 168 V CA -1.562 60.700 62.300 -0.063 0.000 0.909 168 V CB 0.821 32.517 31.823 -0.211 0.000 1.090 168 V HN 0.762 nan 8.190 nan 0.000 0.486 169 P HA -0.042 nan 4.420 nan 0.000 0.271 169 P C 0.056 177.517 177.300 0.268 0.000 1.218 169 P CA -0.479 62.743 63.100 0.203 0.000 0.780 169 P CB 0.594 32.406 31.700 0.186 0.000 0.901 170 W N 5.683 127.032 121.300 0.082 0.000 2.804 170 W HA 0.135 4.795 4.660 0.000 0.000 0.360 170 W C -1.338 175.204 176.519 0.039 0.000 1.386 170 W CA 0.139 57.512 57.345 0.045 0.000 1.407 170 W CB -0.234 29.211 29.460 -0.024 0.000 1.534 170 W HN 0.253 nan 8.180 nan 0.000 0.552 171 I N 6.655 127.020 120.570 -0.343 0.000 2.495 171 I HA 0.113 4.283 4.170 0.000 0.000 0.277 171 I C -0.135 175.593 176.117 -0.649 0.000 1.045 171 I CA -0.207 60.854 61.300 -0.397 0.000 1.135 171 I CB 1.351 39.307 38.000 -0.074 0.000 1.241 171 I HN 0.152 nan 8.210 nan 0.000 0.469 172 S N 3.626 118.753 115.700 -0.955 0.000 2.564 172 S HA 0.360 4.830 4.470 0.000 0.000 0.274 172 S C 0.656 174.936 174.600 -0.533 0.000 1.124 172 S CA -0.744 56.929 58.200 -0.880 0.000 0.869 172 S CB 1.421 63.711 63.200 -1.517 0.000 1.105 172 S HN 0.670 nan 8.310 nan 0.000 0.472 173 N N 1.910 120.366 118.700 -0.407 0.000 2.135 173 N HA -0.038 4.702 4.740 0.000 0.000 0.186 173 N C 0.853 176.227 175.510 -0.227 0.000 1.027 173 N CA 1.582 54.457 53.050 -0.291 0.000 0.849 173 N CB -1.594 36.704 38.487 -0.316 0.000 1.002 173 N HN 0.713 nan 8.380 nan 0.000 0.425 174 T N -2.251 112.145 114.554 -0.263 0.000 2.849 174 T HA 0.264 4.614 4.350 0.000 0.000 0.284 174 T C 1.387 176.097 174.700 0.016 0.000 1.004 174 T CA 0.111 62.144 62.100 -0.112 0.000 1.021 174 T CB 1.211 70.013 68.868 -0.111 0.000 1.013 174 T HN 0.389 nan 8.240 nan 0.000 0.527 175 T N -2.132 112.471 114.554 0.083 0.000 3.023 175 T HA 0.114 4.464 4.350 0.000 0.000 0.266 175 T C -0.083 174.640 174.700 0.037 0.000 1.093 175 T CA 0.396 62.575 62.100 0.133 0.000 1.129 175 T CB -0.573 68.358 68.868 0.104 0.000 0.899 175 T HN 0.670 nan 8.240 nan 0.000 0.491 176 Y N 0.226 120.493 120.300 -0.055 0.000 2.534 176 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 176 Y C 0.184 175.952 175.900 -0.221 0.000 1.031 176 Y CA -1.444 56.536 58.100 -0.200 0.000 1.022 176 Y CB 1.830 40.121 38.460 -0.281 0.000 1.292 176 Y HN -0.133 nan 8.280 nan 0.000 0.459 177 R N 1.563 121.926 120.500 -0.227 0.000 2.643 177 R HA 0.422 4.762 4.340 0.000 0.000 0.272 177 R C -0.752 175.555 176.300 0.012 0.000 0.995 177 R CA -1.066 54.883 56.100 -0.251 0.000 1.032 177 R CB 1.135 31.090 30.300 -0.575 0.000 1.126 177 R HN 0.607 nan 8.270 nan 0.000 0.505 178 Q N 0.543 120.449 119.800 0.176 0.000 2.299 178 Q HA 0.085 4.425 4.340 0.000 0.000 0.246 178 Q C 0.479 176.730 176.000 0.419 0.000 0.935 178 Q CA 0.105 56.102 55.803 0.322 0.000 0.887 178 Q CB 1.278 30.170 28.738 0.257 0.000 1.223 178 Q HN 0.685 nan 8.270 nan 0.000 0.439 179 T N -1.510 113.281 114.554 0.394 0.000 3.366 179 T HA 0.338 4.688 4.350 0.000 0.000 0.249 179 T C 0.718 175.543 174.700 0.208 0.000 1.028 179 T CA -0.190 62.116 62.100 0.344 0.000 0.938 179 T CB -0.939 68.092 68.868 0.272 0.000 1.046 179 T HN 0.511 nan 8.240 nan 0.000 0.587 180 I N -3.767 116.926 120.570 0.206 0.000 3.145 180 I HA 0.633 4.803 4.170 0.000 0.000 0.313 180 I C -1.350 174.859 176.117 0.154 0.000 1.122 180 I CA -1.482 59.906 61.300 0.147 0.000 0.987 180 I CB 1.558 39.630 38.000 0.120 0.000 1.236 180 I HN -0.302 nan 8.210 nan 0.000 0.453 181 D N 2.753 123.226 120.400 0.122 0.000 2.389 181 D HA 0.221 4.861 4.640 0.000 0.000 0.263 181 D C -0.983 175.390 176.300 0.123 0.000 1.255 181 D CA 1.110 55.181 54.000 0.119 0.000 0.914 181 D CB 0.333 41.191 40.800 0.097 0.000 1.116 181 D HN 0.569 nan 8.370 nan 0.000 0.502 182 D N 0.472 120.955 120.400 0.137 0.000 2.736 182 D HA 0.153 4.793 4.640 0.000 0.000 0.243 182 D C 0.646 177.030 176.300 0.140 0.000 1.304 182 D CA -0.537 53.547 54.000 0.141 0.000 0.934 182 D CB 1.287 42.186 40.800 0.165 0.000 1.382 182 D HN -0.055 nan 8.370 nan 0.000 0.571 183 S N 2.405 118.187 115.700 0.135 0.000 2.374 183 S HA -0.165 4.305 4.470 0.000 0.000 0.227 183 S C 1.550 176.241 174.600 0.151 0.000 1.037 183 S CA 0.802 59.080 58.200 0.130 0.000 1.024 183 S CB -0.357 62.919 63.200 0.127 0.000 0.861 183 S HN 0.639 nan 8.310 nan 0.000 0.456 184 F N 2.586 122.553 119.950 0.027 0.000 2.171 184 F HA -0.102 4.425 4.527 0.000 0.000 0.300 184 F C 2.057 177.856 175.800 -0.002 0.000 1.090 184 F CA 1.621 59.628 58.000 0.010 0.000 1.293 184 F CB -0.403 38.604 39.000 0.011 0.000 1.013 184 F HN 0.237 nan 8.300 nan 0.000 0.486 185 T N -1.246 113.307 114.554 -0.002 0.000 3.269 185 T HA 0.175 4.525 4.350 0.000 0.000 0.269 185 T C 0.123 174.802 174.700 -0.035 0.000 0.993 185 T CA -0.609 61.424 62.100 -0.111 0.000 0.909 185 T CB -0.973 67.894 68.868 -0.002 0.000 1.115 185 T HN 0.466 nan 8.240 nan 0.000 0.543 186 E N 0.272 120.455 120.200 -0.028 0.000 2.398 186 E HA 0.381 4.731 4.350 0.000 0.000 0.263 186 E C 0.945 177.529 176.600 -0.027 0.000 1.046 186 E CA -0.416 55.987 56.400 0.006 0.000 0.908 186 E CB 0.648 30.345 29.700 -0.005 0.000 0.963 186 E HN 0.237 nan 8.360 nan 0.000 0.431 187 G N 1.789 110.614 108.800 0.042 0.000 2.833 187 G HA2 0.442 4.402 3.960 0.000 0.000 0.210 187 G HA3 0.442 4.402 3.960 0.000 0.000 0.210 187 G C 0.723 175.660 174.900 0.061 0.000 1.139 187 G CA 0.277 45.441 45.100 0.106 0.000 0.771 187 G HN 1.034 nan 8.290 nan 0.000 0.535 188 G N -0.788 107.869 108.800 -0.238 0.000 2.428 188 G HA2 -0.011 3.949 3.960 0.000 0.000 0.202 188 G HA3 -0.011 3.949 3.960 0.000 0.000 0.202 188 G C -1.169 173.321 174.900 -0.684 0.000 1.247 188 G CA -0.692 44.054 45.100 -0.590 0.000 1.020 188 G HN 0.408 nan 8.290 nan 0.000 0.529 189 Y N -0.745 119.689 120.300 0.222 0.000 2.338 189 Y HA 0.724 5.274 4.550 0.000 0.000 0.333 189 Y C 0.327 176.371 175.900 0.240 0.000 0.968 189 Y CA -0.921 57.292 58.100 0.188 0.000 1.123 189 Y CB 1.710 40.232 38.460 0.104 0.000 1.165 189 Y HN 0.550 nan 8.280 nan 0.000 0.452 190 I N 3.458 124.195 120.570 0.279 0.000 2.359 190 I HA 0.577 4.747 4.170 0.000 0.000 0.294 190 I C -0.116 176.071 176.117 0.117 0.000 0.987 190 I CA 0.095 61.479 61.300 0.139 0.000 1.225 190 I CB 1.267 39.169 38.000 -0.164 0.000 1.366 190 I HN 0.688 nan 8.210 nan 0.000 0.466 191 S N 5.021 120.787 115.700 0.109 0.000 2.579 191 S HA 0.877 5.347 4.470 0.000 0.000 0.272 191 S C -1.201 173.364 174.600 -0.057 0.000 1.141 191 S CA -0.802 57.407 58.200 0.015 0.000 0.843 191 S CB 1.787 65.052 63.200 0.108 0.000 1.122 191 S HN 0.216 nan 8.310 nan 0.000 0.468 192 V N 1.905 121.620 119.914 -0.333 0.000 2.656 192 V HA 0.705 4.825 4.120 0.000 0.000 0.307 192 V C -1.435 174.302 176.094 -0.595 0.000 1.051 192 V CA -0.497 61.596 62.300 -0.345 0.000 0.893 192 V CB 1.274 32.788 31.823 -0.514 0.000 0.999 192 V HN 0.882 nan 8.190 nan 0.000 0.426 193 F N 1.716 121.560 119.950 -0.176 0.000 2.593 193 F HA 0.611 5.138 4.527 0.000 0.000 0.320 193 F C -0.442 175.254 175.800 -0.173 0.000 1.060 193 F CA -1.013 56.903 58.000 -0.139 0.000 0.940 193 F CB 1.523 40.503 39.000 -0.034 0.000 1.268 193 F HN 0.333 nan 8.300 nan 0.000 0.475 194 Y N 1.414 121.808 120.300 0.157 0.000 2.436 194 Y HA 0.134 4.684 4.550 0.000 0.000 0.336 194 Y C 1.263 177.298 175.900 0.225 0.000 1.049 194 Y CA 0.122 58.292 58.100 0.117 0.000 1.294 194 Y CB 0.878 39.376 38.460 0.063 0.000 1.179 194 Y HN 0.569 nan 8.280 nan 0.000 0.520 195 Q N 2.031 121.986 119.800 0.258 0.000 2.089 195 Q HA -0.048 4.292 4.340 0.000 0.000 0.195 195 Q C 1.317 177.363 176.000 0.077 0.000 0.963 195 Q CA 1.998 57.898 55.803 0.162 0.000 0.834 195 Q CB 0.147 28.933 28.738 0.081 0.000 0.906 195 Q HN 0.845 nan 8.270 nan 0.000 0.452 196 T N -1.975 112.635 114.554 0.093 0.000 2.435 196 T HA 0.448 4.798 4.350 0.000 0.000 0.177 196 T C 0.089 174.887 174.700 0.164 0.000 0.716 196 T CA -0.115 61.998 62.100 0.021 0.000 1.523 196 T CB 0.097 68.952 68.868 -0.021 0.000 2.878 196 T HN 0.387 nan 8.240 nan 0.000 0.405 197 R N -0.688 119.867 120.500 0.092 0.000 2.733 197 R HA 0.576 4.916 4.340 0.000 0.000 0.272 197 R C -1.515 174.811 176.300 0.044 0.000 1.029 197 R CA -1.044 55.092 56.100 0.060 0.000 0.888 197 R CB 0.707 30.983 30.300 -0.039 0.000 1.251 197 R HN 0.309 nan 8.270 nan 0.000 0.464 198 I N 2.337 122.941 120.570 0.056 0.000 2.496 198 I HA 0.204 4.374 4.170 0.000 0.000 0.285 198 I C -0.079 176.043 176.117 0.007 0.000 1.080 198 I CA -0.386 60.940 61.300 0.044 0.000 1.404 198 I CB 1.175 39.258 38.000 0.137 0.000 1.403 198 I HN 0.373 nan 8.210 nan 0.000 0.539 199 V N 7.244 127.153 119.914 -0.007 0.000 2.540 199 V HA 0.558 4.678 4.120 0.000 0.000 0.302 199 V C 0.008 176.109 176.094 0.012 0.000 1.035 199 V CA -0.729 61.568 62.300 -0.005 0.000 0.873 199 V CB 2.196 34.009 31.823 -0.018 0.000 0.992 199 V HN 0.569 nan 8.190 nan 0.000 0.428 200 V N 2.777 122.702 119.914 0.019 0.000 2.914 200 V HA 0.825 4.945 4.120 0.000 0.000 0.314 200 V C -2.421 173.683 176.094 0.017 0.000 1.084 200 V CA -1.858 60.459 62.300 0.028 0.000 0.963 200 V CB 1.581 33.429 31.823 0.042 0.000 1.025 200 V HN 0.712 nan 8.190 nan 0.000 0.432 201 P HA 0.485 nan 4.420 nan 0.000 0.297 201 P C -0.177 177.131 177.300 0.012 0.000 1.303 201 P CA -0.753 62.355 63.100 0.013 0.000 0.753 201 P CB 0.527 32.235 31.700 0.014 0.000 1.281 202 L N -1.137 120.092 121.223 0.010 0.000 2.475 202 L HA 0.074 4.414 4.340 0.000 0.000 0.250 202 L C 1.003 177.880 176.870 0.012 0.000 1.224 202 L CA -0.130 54.715 54.840 0.009 0.000 0.821 202 L CB -0.483 41.580 42.059 0.006 0.000 1.141 202 L HN 0.467 nan 8.230 nan 0.000 0.494 203 S N -1.291 114.416 115.700 0.011 0.000 3.445 203 S HA -0.168 4.302 4.470 0.000 0.000 0.319 203 S C 0.024 174.633 174.600 0.015 0.000 1.209 203 S CA 1.133 59.340 58.200 0.012 0.000 0.934 203 S CB -1.513 61.694 63.200 0.011 0.000 0.999 203 S HN 0.831 nan 8.310 nan 0.000 0.582 204 T N 2.321 116.886 114.554 0.017 0.000 2.876 204 T HA 0.556 4.906 4.350 0.000 0.000 0.289 204 T C -2.751 171.962 174.700 0.022 0.000 1.014 204 T CA -1.430 60.684 62.100 0.023 0.000 0.986 204 T CB 1.742 70.629 68.868 0.031 0.000 1.021 204 T HN -0.135 nan 8.240 nan 0.000 0.458 205 P HA 0.209 nan 4.420 nan 0.000 0.264 205 P C 0.292 177.609 177.300 0.027 0.000 1.193 205 P CA -0.118 62.993 63.100 0.018 0.000 0.763 205 P CB 0.714 32.420 31.700 0.011 0.000 0.810 206 R N 1.175 121.688 120.500 0.022 0.000 2.297 206 R HA 0.099 4.439 4.340 0.000 0.000 0.197 206 R C 0.387 176.706 176.300 0.032 0.000 0.943 206 R CA 0.446 56.561 56.100 0.026 0.000 1.038 206 R CB 0.325 30.633 30.300 0.013 0.000 0.957 206 R HN 0.618 nan 8.270 nan 0.000 0.484 207 E N 1.144 121.360 120.200 0.026 0.000 2.288 207 E HA 0.410 4.760 4.350 0.000 0.000 0.268 207 E C -0.367 176.237 176.600 0.007 0.000 0.885 207 E CA -0.671 55.745 56.400 0.027 0.000 0.767 207 E CB 2.240 31.951 29.700 0.018 0.000 1.220 207 E HN -0.099 nan 8.360 nan 0.000 0.427 208 M N -0.261 119.337 119.600 -0.004 0.000 2.773 208 M HA 0.520 5.000 4.480 0.000 0.000 0.270 208 M C -1.939 174.315 176.300 -0.076 0.000 1.238 208 M CA -0.881 54.372 55.300 -0.078 0.000 0.832 208 M CB 1.740 34.220 32.600 -0.199 0.000 1.672 208 M HN 0.218 nan 8.290 nan 0.000 0.480 209 D N 2.258 122.590 120.400 -0.114 0.000 2.198 209 D HA 0.771 5.411 4.640 0.000 0.000 0.247 209 D C -0.394 175.869 176.300 -0.061 0.000 1.010 209 D CA -0.204 53.766 54.000 -0.051 0.000 0.880 209 D CB 2.471 43.270 40.800 -0.003 0.000 1.209 209 D HN 0.725 nan 8.370 nan 0.000 0.451 210 I N -1.736 118.873 120.570 0.065 0.000 2.562 210 I HA 0.544 4.714 4.170 0.000 0.000 0.301 210 I C -0.902 175.365 176.117 0.249 0.000 1.003 210 I CA -0.944 60.484 61.300 0.212 0.000 1.127 210 I CB 1.539 39.749 38.000 0.350 0.000 1.304 210 I HN 0.031 nan 8.210 nan 0.000 0.446 211 L N 4.240 125.652 121.223 0.315 0.000 2.334 211 L HA 0.832 5.172 4.340 0.000 0.000 0.273 211 L C 0.280 177.309 176.870 0.264 0.000 1.013 211 L CA -0.672 54.309 54.840 0.236 0.000 0.816 211 L CB 1.841 43.985 42.059 0.141 0.000 1.278 211 L HN 0.879 nan 8.230 nan 0.000 0.431 212 G N 1.095 109.958 108.800 0.106 0.000 2.482 212 G HA2 0.756 4.716 3.960 0.000 0.000 0.317 212 G HA3 0.756 4.716 3.960 0.000 0.000 0.317 212 G C -1.564 173.026 174.900 -0.517 0.000 1.241 212 G CA -0.277 44.761 45.100 -0.103 0.000 0.967 212 G HN 0.260 nan 8.290 nan 0.000 0.482 213 F N 0.214 120.029 119.950 -0.226 0.000 2.551 213 F HA 0.655 5.182 4.527 0.000 0.000 0.316 213 F C -0.012 175.595 175.800 -0.321 0.000 1.089 213 F CA -0.991 56.877 58.000 -0.219 0.000 0.915 213 F CB 2.671 41.557 39.000 -0.190 0.000 1.186 213 F HN 0.397 nan 8.300 nan 0.000 0.456 214 V N 2.387 122.167 119.914 -0.224 0.000 2.735 214 V HA 0.894 5.014 4.120 0.000 0.000 0.310 214 V C -1.057 174.811 176.094 -0.377 0.000 1.061 214 V CA -0.239 61.751 62.300 -0.517 0.000 0.913 214 V CB 1.999 33.379 31.823 -0.738 0.000 1.005 214 V HN 0.908 nan 8.190 nan 0.000 0.428 215 S N 4.557 119.996 115.700 -0.435 0.000 2.596 215 S HA 0.892 5.362 4.470 0.000 0.000 0.270 215 S C -0.503 173.835 174.600 -0.437 0.000 1.155 215 S CA -0.291 57.688 58.200 -0.369 0.000 0.827 215 S CB 1.478 64.527 63.200 -0.252 0.000 1.130 215 S HN 1.722 nan 8.310 nan 0.000 0.467 216 A N 0.420 122.949 122.820 -0.484 0.000 2.340 216 A HA 0.639 4.959 4.320 0.000 0.000 0.268 216 A C 0.402 177.834 177.584 -0.253 0.000 1.100 216 A CA -0.563 51.130 52.037 -0.573 0.000 0.803 216 A CB -0.391 18.084 19.000 -0.874 0.000 1.043 216 A HN 1.009 nan 8.150 nan 0.000 0.488 217 C N 0.482 119.720 119.300 -0.104 0.000 2.470 217 C HA 0.185 4.645 4.460 0.000 0.000 0.350 217 C C 2.202 177.204 174.990 0.020 0.000 1.341 217 C CA 0.095 59.100 59.018 -0.021 0.000 2.440 217 C CB 0.171 27.930 27.740 0.031 0.000 2.295 217 C HN 1.055 nan 8.230 nan 0.000 0.645 218 N N 0.654 119.359 118.700 0.008 0.000 2.585 218 N HA -0.152 4.588 4.740 0.000 0.000 0.188 218 N C 0.368 175.887 175.510 0.016 0.000 1.102 218 N CA 1.077 54.132 53.050 0.008 0.000 0.920 218 N CB -0.276 38.208 38.487 -0.006 0.000 0.963 218 N HN 0.824 nan 8.380 nan 0.000 0.447 219 D N -0.613 119.804 120.400 0.029 0.000 2.368 219 D HA -0.018 4.622 4.640 0.000 0.000 0.218 219 D C -0.488 175.777 176.300 -0.058 0.000 1.112 219 D CA -0.627 53.358 54.000 -0.024 0.000 0.834 219 D CB -0.572 40.206 40.800 -0.036 0.000 0.953 219 D HN 0.222 nan 8.370 nan 0.000 0.505 220 F N 2.260 122.132 119.950 -0.129 0.000 2.404 220 F HA 0.454 4.981 4.527 0.000 0.000 0.345 220 F C 0.115 175.838 175.800 -0.128 0.000 1.110 220 F CA -0.389 57.530 58.000 -0.135 0.000 1.130 220 F CB 1.262 40.217 39.000 -0.076 0.000 1.129 220 F HN -0.020 nan 8.300 nan 0.000 0.500 221 S N 4.946 120.366 115.700 -0.467 0.000 2.607 221 S HA 0.859 5.329 4.470 0.000 0.000 0.273 221 S C -1.088 173.396 174.600 -0.194 0.000 1.148 221 S CA -0.532 57.538 58.200 -0.217 0.000 0.833 221 S CB 1.409 64.523 63.200 -0.143 0.000 1.130 221 S HN 0.966 nan 8.310 nan 0.000 0.470 222 V N -1.062 118.798 119.914 -0.090 0.000 3.074 222 V HA 1.002 5.122 4.120 0.000 0.000 0.314 222 V C -0.655 175.327 176.094 -0.186 0.000 1.117 222 V CA -1.135 61.111 62.300 -0.090 0.000 1.014 222 V CB 1.430 33.028 31.823 -0.374 0.000 1.057 222 V HN 1.461 nan 8.190 nan 0.000 0.438 223 R N 1.912 122.358 120.500 -0.090 0.000 2.762 223 R HA 0.731 5.071 4.340 0.000 0.000 0.271 223 R C -0.847 175.526 176.300 0.122 0.000 1.038 223 R CA -1.001 55.084 56.100 -0.025 0.000 0.906 223 R CB 1.260 31.423 30.300 -0.228 0.000 1.259 223 R HN 1.119 nan 8.270 nan 0.000 0.457 224 L N 1.356 122.612 121.223 0.056 0.000 3.423 224 L HA -0.172 4.169 4.340 0.000 0.000 0.671 224 L C -0.805 176.064 176.870 -0.002 0.000 1.083 224 L CA -0.165 54.651 54.840 -0.042 0.000 1.201 224 L CB -0.289 41.601 42.059 -0.281 0.000 1.578 224 L HN 0.654 nan 8.230 nan 0.000 0.839 225 L N 5.460 126.654 121.223 -0.048 0.000 2.514 225 L HA 0.340 4.680 4.340 0.000 0.000 0.280 225 L C 0.667 177.398 176.870 -0.231 0.000 1.223 225 L CA 1.031 55.664 54.840 -0.344 0.000 0.864 225 L CB 0.541 42.443 42.059 -0.261 0.000 1.118 225 L HN 0.613 nan 8.230 nan 0.000 0.494 226 R N 2.025 122.383 120.500 -0.236 0.000 2.734 226 R HA 0.488 4.828 4.340 0.000 0.000 0.271 226 R C -1.386 174.864 176.300 -0.084 0.000 1.021 226 R CA -0.998 55.025 56.100 -0.128 0.000 0.893 226 R CB 0.720 30.954 30.300 -0.111 0.000 1.244 226 R HN 0.471 nan 8.270 nan 0.000 0.464 227 D N 0.946 121.306 120.400 -0.068 0.000 2.362 227 D HA 0.086 4.726 4.640 0.000 0.000 0.242 227 D C -0.443 175.733 176.300 -0.205 0.000 1.132 227 D CA 0.411 54.366 54.000 -0.074 0.000 0.907 227 D CB 1.820 42.597 40.800 -0.038 0.000 1.195 227 D HN 0.408 nan 8.370 nan 0.000 0.429 228 T N -1.000 113.330 114.554 -0.373 0.000 2.918 228 T HA 0.187 4.537 4.350 0.000 0.000 0.283 228 T C 1.364 175.976 174.700 -0.146 0.000 1.001 228 T CA -0.515 61.326 62.100 -0.431 0.000 1.041 228 T CB 0.846 69.197 68.868 -0.862 0.000 1.028 228 T HN 0.416 nan 8.240 nan 0.000 0.511 229 T N 0.075 114.624 114.554 -0.009 0.000 3.129 229 T HA 0.107 4.457 4.350 0.000 0.000 0.251 229 T C 1.172 175.949 174.700 0.128 0.000 1.117 229 T CA 0.465 62.609 62.100 0.073 0.000 1.034 229 T CB -0.416 68.502 68.868 0.083 0.000 0.968 229 T HN 0.799 nan 8.240 nan 0.000 0.526 230 H N -0.071 118.950 119.070 -0.083 0.000 2.543 230 H HA 0.480 5.036 4.556 0.000 0.000 0.269 230 H C -0.407 174.917 175.328 -0.008 0.000 1.005 230 H CA -0.219 55.816 56.048 -0.021 0.000 1.146 230 H CB 0.221 29.979 29.762 -0.006 0.000 1.353 230 H HN 0.317 nan 8.280 nan 0.000 0.595 231 I N 1.300 121.915 120.570 0.075 0.000 2.743 231 I HA 0.108 4.278 4.170 0.000 0.000 0.292 231 I C -1.240 174.894 176.117 0.028 0.000 1.343 231 I CA -0.520 60.810 61.300 0.050 0.000 1.038 231 I CB 1.918 39.960 38.000 0.070 0.000 1.311 231 I HN 0.150 nan 8.210 nan 0.000 0.426 232 E N 5.070 125.282 120.200 0.019 0.000 2.459 232 E HA 0.496 4.846 4.350 0.000 0.000 0.275 232 E C -1.550 175.057 176.600 0.012 0.000 0.987 232 E CA -0.961 55.446 56.400 0.013 0.000 0.828 232 E CB 1.978 31.680 29.700 0.005 0.000 1.428 232 E HN 0.478 nan 8.360 nan 0.000 0.457 233 Q N 1.206 121.012 119.800 0.009 0.000 3.147 233 Q HA 0.204 4.544 4.340 0.000 0.000 0.224 233 Q C -1.355 174.649 176.000 0.006 0.000 0.901 233 Q CA -0.683 55.125 55.803 0.009 0.000 0.729 233 Q CB 0.925 29.670 28.738 0.012 0.000 1.363 233 Q HN 0.224 nan 8.270 nan 0.000 0.467 234 K N 1.833 122.235 120.400 0.004 0.000 2.298 234 K HA 0.559 4.879 4.320 0.000 0.000 0.280 234 K C 0.363 176.964 176.600 0.003 0.000 1.032 234 K CA 0.826 57.115 56.287 0.002 0.000 0.958 234 K CB 1.093 33.593 32.500 0.000 0.000 0.978 234 K HN 0.826 nan 8.250 nan 0.000 0.472 235 A N 0.000 122.822 122.820 0.003 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.039 52.037 0.003 0.000 0.836 235 A CB 0.000 19.002 19.000 0.003 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486