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 1al2_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 1.696 122.915 121.223 -0.007 0.000 2.615 2 L HA 0.407 4.747 4.340 0.000 0.000 0.271 2 L C -1.695 175.171 176.870 -0.008 0.000 1.183 2 L CA -0.979 53.856 54.840 -0.007 0.000 0.933 2 L CB -0.175 41.879 42.059 -0.008 0.000 1.199 2 L HN 0.267 nan 8.230 nan 0.000 0.487 3 P HA 0.128 nan 4.420 nan 0.000 0.261 3 P C -1.153 176.143 177.300 -0.007 0.000 1.203 3 P CA 0.065 63.161 63.100 -0.006 0.000 0.767 3 P CB 0.391 32.088 31.700 -0.005 0.000 0.785 4 V N 0.939 120.848 119.914 -0.008 0.000 2.914 4 V HA 0.704 4.824 4.120 0.000 0.000 0.314 4 V C -0.641 175.448 176.094 -0.009 0.000 1.084 4 V CA -1.039 61.255 62.300 -0.010 0.000 0.963 4 V CB 2.623 34.438 31.823 -0.014 0.000 1.025 4 V HN 0.415 nan 8.190 nan 0.000 0.432 5 M N 3.493 123.087 119.600 -0.009 0.000 2.106 5 M HA 0.516 4.996 4.480 0.000 0.000 0.288 5 M C -1.038 175.257 176.300 -0.008 0.000 0.941 5 M CA -0.477 54.819 55.300 -0.007 0.000 0.934 5 M CB 1.406 34.003 32.600 -0.004 0.000 1.551 5 M HN 0.896 nan 8.290 nan 0.000 0.437 6 N N 3.186 121.881 118.700 -0.009 0.000 2.440 6 N HA 0.079 4.819 4.740 0.000 0.000 0.265 6 N C -0.158 175.349 175.510 -0.005 0.000 1.239 6 N CA 0.413 53.458 53.050 -0.010 0.000 0.909 6 N CB 0.879 39.360 38.487 -0.010 0.000 1.066 6 N HN 0.628 nan 8.380 nan 0.000 0.474 7 T N -0.352 114.200 114.554 -0.003 0.000 2.902 7 T HA 0.487 4.838 4.350 0.000 0.000 0.280 7 T C -2.446 172.258 174.700 0.008 0.000 0.992 7 T CA -1.816 60.286 62.100 0.003 0.000 1.015 7 T CB 1.040 69.912 68.868 0.007 0.000 1.044 7 T HN 0.171 nan 8.240 nan 0.000 0.520 8 P HA 0.248 nan 4.420 nan 0.000 0.266 8 P C 1.162 178.476 177.300 0.023 0.000 1.186 8 P CA 1.122 64.231 63.100 0.015 0.000 0.767 8 P CB -0.089 31.620 31.700 0.014 0.000 0.820 9 G N 1.126 109.943 108.800 0.028 0.000 2.258 9 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 9 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 9 G C 0.375 175.301 174.900 0.043 0.000 1.006 9 G CA 0.096 45.222 45.100 0.043 0.000 0.620 9 G HN 0.651 nan 8.290 nan 0.000 0.511 10 S N 1.587 117.301 115.700 0.023 0.000 2.575 10 S HA 0.333 4.803 4.470 0.000 0.000 0.295 10 S C 1.278 175.888 174.600 0.017 0.000 1.267 10 S CA 0.799 59.004 58.200 0.008 0.000 1.074 10 S CB 0.350 63.549 63.200 -0.003 0.000 0.829 10 S HN 0.661 nan 8.310 nan 0.000 0.497 11 N N -0.112 118.598 118.700 0.016 0.000 2.965 11 N HA -0.175 4.565 4.740 0.000 0.000 0.232 11 N C 0.225 175.774 175.510 0.065 0.000 0.913 11 N CA 1.385 54.452 53.050 0.028 0.000 0.981 11 N CB -0.927 37.571 38.487 0.017 0.000 1.077 11 N HN 0.944 nan 8.380 nan 0.000 0.589 12 Q N 0.090 119.939 119.800 0.082 0.000 2.454 12 Q HA 0.176 4.516 4.340 0.000 0.000 0.247 12 Q C -0.533 175.590 176.000 0.204 0.000 1.028 12 Q CA -0.032 55.839 55.803 0.113 0.000 0.910 12 Q CB 0.557 29.345 28.738 0.084 0.000 1.276 12 Q HN 0.285 nan 8.270 nan 0.000 0.489 13 Y N 3.015 123.343 120.300 0.047 0.000 2.464 13 Y HA 0.348 4.898 4.550 0.000 0.000 0.326 13 Y C -1.717 174.208 175.900 0.042 0.000 0.969 13 Y CA -2.064 56.069 58.100 0.055 0.000 1.270 13 Y CB 0.686 39.169 38.460 0.038 0.000 1.103 13 Y HN 0.693 nan 8.280 nan 0.000 0.491 14 L N 6.785 128.001 121.223 -0.011 0.000 2.281 14 L HA 0.312 4.652 4.340 0.000 0.000 0.285 14 L C 1.263 177.945 176.870 -0.313 0.000 1.074 14 L CA 0.527 55.258 54.840 -0.183 0.000 0.817 14 L CB 0.844 42.874 42.059 -0.047 0.000 1.168 14 L HN 0.772 nan 8.230 nan 0.000 0.434 15 T N 1.158 115.413 114.554 -0.499 0.000 2.977 15 T HA -0.045 4.305 4.350 0.000 0.000 0.271 15 T C 1.183 175.826 174.700 -0.095 0.000 1.105 15 T CA 0.863 62.763 62.100 -0.335 0.000 1.116 15 T CB -0.258 68.434 68.868 -0.294 0.000 0.878 15 T HN 0.664 nan 8.240 nan 0.000 0.509 16 A N 2.055 124.808 122.820 -0.111 0.000 2.307 16 A HA 0.278 4.598 4.320 0.000 0.000 0.218 16 A C 0.798 178.315 177.584 -0.112 0.000 1.228 16 A CA -0.139 51.845 52.037 -0.088 0.000 0.857 16 A CB -0.412 18.535 19.000 -0.088 0.000 0.897 16 A HN 0.733 nan 8.150 nan 0.000 0.495 17 D N -0.484 119.842 120.400 -0.122 0.000 2.369 17 D HA 0.093 4.733 4.640 0.000 0.000 0.241 17 D C -0.275 175.818 176.300 -0.344 0.000 1.271 17 D CA -0.325 53.499 54.000 -0.292 0.000 0.942 17 D CB 0.331 40.946 40.800 -0.310 0.000 1.129 17 D HN 0.007 nan 8.370 nan 0.000 0.476 18 N N -0.350 117.971 118.700 -0.633 0.000 2.726 18 N HA 0.202 4.942 4.740 0.000 0.000 0.253 18 N C -2.074 173.212 175.510 -0.372 0.000 1.530 18 N CA -0.493 52.334 53.050 -0.372 0.000 0.772 18 N CB -0.321 38.026 38.487 -0.234 0.000 1.220 18 N HN 0.188 nan 8.380 nan 0.000 0.508 19 F N 0.001 119.964 119.950 0.022 0.000 2.575 19 F HA 0.527 5.054 4.527 -0.000 0.000 0.330 19 F C 1.093 176.896 175.800 0.005 0.000 1.056 19 F CA -0.693 57.315 58.000 0.014 0.000 0.964 19 F CB 1.070 40.079 39.000 0.016 0.000 1.258 19 F HN 0.071 nan 8.300 nan 0.000 0.484 20 Q N 0.530 120.475 119.800 0.241 0.000 2.368 20 Q HA 0.564 4.904 4.340 0.000 0.000 0.237 20 Q C -0.531 175.521 176.000 0.085 0.000 0.987 20 Q CA -0.334 55.538 55.803 0.114 0.000 0.896 20 Q CB 1.387 30.169 28.738 0.073 0.000 1.241 20 Q HN 0.738 nan 8.270 nan 0.000 0.485 21 S N -0.058 115.668 115.700 0.044 0.000 2.565 21 S HA 0.629 5.099 4.470 0.000 0.000 0.269 21 S C -2.779 171.822 174.600 0.002 0.000 1.153 21 S CA -1.370 56.841 58.200 0.018 0.000 0.835 21 S CB 0.759 63.967 63.200 0.014 0.000 1.122 21 S HN 0.427 nan 8.310 nan 0.000 0.462 22 P HA 0.344 nan 4.420 nan 0.000 0.271 22 P C -0.585 176.708 177.300 -0.012 0.000 1.216 22 P CA -0.390 62.705 63.100 -0.009 0.000 0.776 22 P CB 0.144 31.836 31.700 -0.013 0.000 0.881 23 C N 2.476 121.771 119.300 -0.009 0.000 2.482 23 C HA 0.454 4.914 4.460 0.000 0.000 0.378 23 C C 1.832 176.812 174.990 -0.016 0.000 1.284 23 C CA 0.141 59.150 59.018 -0.015 0.000 1.826 23 C CB -1.093 26.643 27.740 -0.006 0.000 2.473 23 C HN 0.764 nan 8.230 nan 0.000 0.562 24 A N 5.334 128.137 122.820 -0.030 0.000 2.067 24 A HA 0.133 4.453 4.320 0.000 0.000 0.219 24 A C 0.860 178.434 177.584 -0.017 0.000 1.158 24 A CA 1.045 53.066 52.037 -0.026 0.000 0.661 24 A CB -0.172 18.805 19.000 -0.038 0.000 0.801 24 A HN 0.845 nan 8.150 nan 0.000 0.452 25 L N 1.404 122.613 121.223 -0.023 0.000 2.502 25 L HA 0.294 4.634 4.340 0.000 0.000 0.247 25 L C -2.613 174.299 176.870 0.070 0.000 1.180 25 L CA -1.893 52.959 54.840 0.020 0.000 0.956 25 L CB 1.180 43.214 42.059 -0.042 0.000 1.282 25 L HN 0.029 nan 8.230 nan 0.000 0.470 26 P HA 0.035 nan 4.420 nan 0.000 0.269 26 P C 0.300 177.657 177.300 0.095 0.000 1.215 26 P CA 0.134 63.273 63.100 0.065 0.000 0.780 26 P CB 0.527 32.251 31.700 0.040 0.000 0.898 27 E N -1.148 119.103 120.200 0.085 0.000 2.735 27 E HA -0.275 4.075 4.350 0.000 0.000 0.261 27 E C -0.048 176.611 176.600 0.098 0.000 1.137 27 E CA 0.628 57.073 56.400 0.075 0.000 0.754 27 E CB -2.056 27.668 29.700 0.039 0.000 1.352 27 E HN 0.520 nan 8.360 nan 0.000 0.430 28 F N 1.948 121.897 119.950 -0.002 0.000 2.602 28 F HA 0.027 4.554 4.527 0.000 0.000 0.385 28 F C 0.906 176.705 175.800 -0.002 0.000 1.063 28 F CA 0.015 58.014 58.000 -0.002 0.000 1.233 28 F CB 0.440 39.438 39.000 -0.002 0.000 1.067 28 F HN -0.234 nan 8.300 nan 0.000 0.564 29 D N 6.051 126.117 120.400 -0.556 0.000 2.441 29 D HA 0.098 4.738 4.640 0.000 0.000 0.243 29 D C -0.459 175.630 176.300 -0.353 0.000 1.257 29 D CA 0.035 53.806 54.000 -0.383 0.000 1.027 29 D CB 0.138 40.733 40.800 -0.342 0.000 1.084 29 D HN 0.273 nan 8.370 nan 0.000 0.514 30 V N 3.437 123.365 119.914 0.022 0.000 2.673 30 V HA -0.008 4.112 4.120 0.000 0.000 0.303 30 V C 1.121 177.253 176.094 0.064 0.000 1.046 30 V CA 0.075 62.482 62.300 0.178 0.000 1.126 30 V CB 1.129 33.075 31.823 0.205 0.000 0.934 30 V HN 0.476 nan 8.190 nan 0.000 0.487 31 T N 7.852 122.458 114.554 0.088 0.000 2.834 31 T HA 0.222 4.572 4.350 0.000 0.000 0.298 31 T C -1.839 172.887 174.700 0.042 0.000 0.966 31 T CA -0.525 61.602 62.100 0.044 0.000 1.141 31 T CB 0.622 69.519 68.868 0.049 0.000 0.905 31 T HN 0.615 nan 8.240 nan 0.000 0.535 32 P HA 0.250 nan 4.420 nan 0.000 0.270 32 P C -2.352 174.959 177.300 0.018 0.000 1.223 32 P CA -1.221 61.890 63.100 0.019 0.000 0.785 32 P CB -0.522 31.184 31.700 0.009 0.000 0.923 33 P HA 0.287 nan 4.420 nan 0.000 0.274 33 P C -0.214 177.091 177.300 0.007 0.000 1.237 33 P CA -0.150 62.957 63.100 0.011 0.000 0.793 33 P CB 0.384 32.089 31.700 0.009 0.000 0.977 34 I N -2.891 117.683 120.570 0.005 0.000 3.067 34 I HA 0.519 4.689 4.170 0.000 0.000 0.312 34 I C -0.403 175.715 176.117 0.001 0.000 1.073 34 I CA -1.094 60.208 61.300 0.003 0.000 1.016 34 I CB 1.934 39.935 38.000 0.002 0.000 1.227 34 I HN -0.010 nan 8.210 nan 0.000 0.456 35 D N 3.608 124.007 120.400 -0.001 0.000 2.517 35 D HA 0.353 4.993 4.640 0.000 0.000 0.220 35 D C -0.084 176.214 176.300 -0.003 0.000 1.158 35 D CA -0.244 53.755 54.000 -0.002 0.000 0.992 35 D CB -0.188 40.610 40.800 -0.003 0.000 1.058 35 D HN 0.428 nan 8.370 nan 0.000 0.516 36 I N 3.890 124.458 120.570 -0.003 0.000 2.533 36 I HA 0.112 4.282 4.170 0.000 0.000 0.284 36 I C -1.418 174.696 176.117 -0.006 0.000 1.109 36 I CA -1.565 59.732 61.300 -0.004 0.000 1.412 36 I CB 0.377 38.375 38.000 -0.003 0.000 1.396 36 I HN 0.196 nan 8.210 nan 0.000 0.543 37 P HA 0.120 nan 4.420 nan 0.000 0.269 37 P C 0.593 177.887 177.300 -0.011 0.000 1.215 37 P CA 0.113 63.208 63.100 -0.009 0.000 0.780 37 P CB 0.627 32.322 31.700 -0.010 0.000 0.898 38 G N 0.098 108.890 108.800 -0.013 0.000 2.142 38 G HA2 -0.235 3.725 3.960 0.000 0.000 0.225 38 G HA3 -0.235 3.725 3.960 0.000 0.000 0.225 38 G C 0.054 174.945 174.900 -0.015 0.000 1.015 38 G CA -0.069 45.022 45.100 -0.015 0.000 0.716 38 G HN 0.729 nan 8.290 nan 0.000 0.508 39 E N 0.006 120.198 120.200 -0.014 0.000 2.384 39 E HA 0.397 4.747 4.350 0.000 0.000 0.266 39 E C 0.249 176.840 176.600 -0.016 0.000 1.012 39 E CA -0.310 56.082 56.400 -0.013 0.000 0.901 39 E CB 0.696 30.390 29.700 -0.011 0.000 0.967 39 E HN 0.161 nan 8.360 nan 0.000 0.435 40 V N 5.903 125.808 119.914 -0.016 0.000 2.435 40 V HA 0.168 4.288 4.120 0.000 0.000 0.290 40 V C 0.747 176.831 176.094 -0.016 0.000 1.030 40 V CA -0.610 61.680 62.300 -0.018 0.000 0.881 40 V CB 1.575 33.386 31.823 -0.020 0.000 0.983 40 V HN 0.714 nan 8.190 nan 0.000 0.445 41 K N 2.212 122.603 120.400 -0.015 0.000 2.348 41 K HA 0.250 4.570 4.320 0.000 0.000 0.194 41 K C 0.386 176.979 176.600 -0.011 0.000 1.052 41 K CA 0.269 56.548 56.287 -0.013 0.000 1.004 41 K CB 0.375 32.867 32.500 -0.012 0.000 0.873 41 K HN 0.603 nan 8.250 nan 0.000 0.523 42 N N 0.479 119.171 118.700 -0.013 0.000 2.324 42 N HA 0.121 4.861 4.740 0.000 0.000 0.285 42 N C 0.605 176.108 175.510 -0.013 0.000 1.076 42 N CA -0.116 52.927 53.050 -0.012 0.000 0.864 42 N CB 1.334 39.812 38.487 -0.015 0.000 1.632 42 N HN -0.301 nan 8.380 nan 0.000 0.478 43 M N 1.827 121.424 119.600 -0.004 0.000 2.267 43 M HA -0.077 4.403 4.480 0.000 0.000 0.263 43 M C 1.625 177.917 176.300 -0.013 0.000 1.063 43 M CA 1.180 56.480 55.300 0.000 0.000 1.090 43 M CB -0.582 32.043 32.600 0.041 0.000 1.392 43 M HN 0.585 nan 8.290 nan 0.000 0.422 44 M N -0.232 119.357 119.600 -0.019 0.000 2.460 44 M HA -0.124 4.356 4.480 0.000 0.000 0.263 44 M C 1.738 178.016 176.300 -0.036 0.000 1.071 44 M CA 1.124 56.415 55.300 -0.014 0.000 1.096 44 M CB -1.132 31.476 32.600 0.013 0.000 1.408 44 M HN 0.360 nan 8.290 nan 0.000 0.463 45 E N 0.364 120.544 120.200 -0.034 0.000 2.077 45 E HA -0.157 4.193 4.350 0.000 0.000 0.193 45 E C 2.102 178.668 176.600 -0.057 0.000 0.989 45 E CA 0.994 57.368 56.400 -0.043 0.000 0.800 45 E CB -0.150 29.529 29.700 -0.035 0.000 0.746 45 E HN 0.479 nan 8.360 nan 0.000 0.452 46 L N 0.377 121.569 121.223 -0.051 0.000 2.093 46 L HA -0.097 4.243 4.340 0.000 0.000 0.208 46 L C 2.591 179.410 176.870 -0.086 0.000 1.085 46 L CA 0.879 55.685 54.840 -0.057 0.000 0.755 46 L CB -0.621 41.415 42.059 -0.038 0.000 0.904 46 L HN 0.129 nan 8.230 nan 0.000 0.435 47 A N 0.050 122.808 122.820 -0.103 0.000 2.070 47 A HA -0.172 4.149 4.320 0.000 0.000 0.220 47 A C 2.052 179.497 177.584 -0.231 0.000 1.159 47 A CA 1.251 53.179 52.037 -0.182 0.000 0.656 47 A CB -0.354 18.519 19.000 -0.212 0.000 0.800 47 A HN 0.470 nan 8.150 nan 0.000 0.453 48 E N -0.555 119.543 120.200 -0.169 0.000 2.481 48 E HA 0.087 4.437 4.350 0.000 0.000 0.195 48 E C -0.336 176.176 176.600 -0.147 0.000 1.047 48 E CA -0.150 56.151 56.400 -0.165 0.000 0.867 48 E CB -0.031 29.600 29.700 -0.114 0.000 0.858 48 E HN 0.653 nan 8.360 nan 0.000 0.513 49 I N 2.340 122.833 120.570 -0.129 0.000 2.416 49 I HA 0.015 4.185 4.170 0.000 0.000 0.288 49 I C 0.193 176.239 176.117 -0.119 0.000 1.051 49 I CA -0.548 60.684 61.300 -0.113 0.000 1.375 49 I CB 0.537 38.485 38.000 -0.086 0.000 1.407 49 I HN -0.214 nan 8.210 nan 0.000 0.516 50 D N 5.250 125.577 120.400 -0.121 0.000 2.451 50 D HA 0.057 4.697 4.640 0.000 0.000 0.254 50 D C 0.235 176.566 176.300 0.052 0.000 1.204 50 D CA 0.546 54.502 54.000 -0.073 0.000 0.896 50 D CB 0.627 41.328 40.800 -0.164 0.000 1.136 50 D HN 0.622 nan 8.370 nan 0.000 0.499 51 T N -0.129 114.473 114.554 0.079 0.000 2.908 51 T HA 0.518 4.868 4.350 0.000 0.000 0.290 51 T C 0.230 174.951 174.700 0.035 0.000 1.034 51 T CA -1.076 61.085 62.100 0.101 0.000 1.010 51 T CB 1.536 70.395 68.868 -0.016 0.000 1.068 51 T HN 0.257 nan 8.240 nan 0.000 0.481 52 M N 2.551 122.046 119.600 -0.174 0.000 2.200 52 M HA 0.412 4.892 4.480 0.000 0.000 0.355 52 M C -0.836 175.277 176.300 -0.311 0.000 1.283 52 M CA -0.577 54.345 55.300 -0.629 0.000 1.124 52 M CB 0.098 32.218 32.600 -0.800 0.000 1.625 52 M HN 0.600 nan 8.290 nan 0.000 0.463 53 I N 8.030 128.385 120.570 -0.357 0.000 2.441 53 I HA 0.217 4.387 4.170 0.000 0.000 0.287 53 I C -1.824 174.210 176.117 -0.137 0.000 1.049 53 I CA -1.862 59.221 61.300 -0.361 0.000 1.381 53 I CB 0.744 38.176 38.000 -0.947 0.000 1.409 53 I HN 0.514 nan 8.210 nan 0.000 0.523 54 P HA 0.116 nan 4.420 nan 0.000 0.230 54 P C 0.410 177.626 177.300 -0.140 0.000 1.791 54 P CA -0.038 62.889 63.100 -0.289 0.000 1.020 54 P CB -0.221 31.250 31.700 -0.382 0.000 1.977 55 F N 0.138 120.084 119.950 -0.007 0.000 2.126 55 F HA -0.138 4.389 4.527 0.000 0.000 0.299 55 F C 1.535 177.326 175.800 -0.015 0.000 1.096 55 F CA 1.537 59.547 58.000 0.017 0.000 1.255 55 F CB -0.387 38.649 39.000 0.060 0.000 0.997 55 F HN 0.130 nan 8.300 nan 0.000 0.479 56 D N 0.765 121.262 120.400 0.162 0.000 2.564 56 D HA 0.146 4.786 4.640 0.000 0.000 0.226 56 D C 0.083 176.382 176.300 -0.000 0.000 1.149 56 D CA 0.058 54.100 54.000 0.070 0.000 0.994 56 D CB -0.170 40.661 40.800 0.052 0.000 1.029 56 D HN 0.161 nan 8.370 nan 0.000 0.517 57 L N 2.163 123.385 121.223 -0.001 0.000 2.939 57 L HA 0.059 4.399 4.340 0.000 0.000 0.239 57 L C 1.181 178.039 176.870 -0.020 0.000 1.325 57 L CA -0.319 54.501 54.840 -0.032 0.000 1.170 57 L CB -0.629 41.414 42.059 -0.027 0.000 1.538 57 L HN 0.186 nan 8.230 nan 0.000 0.452 58 S N -0.562 115.130 115.700 -0.014 0.000 2.576 58 S HA 0.188 4.658 4.470 0.000 0.000 0.272 58 S C 1.597 176.186 174.600 -0.019 0.000 1.352 58 S CA -0.024 58.169 58.200 -0.011 0.000 1.021 58 S CB 1.590 64.785 63.200 -0.008 0.000 0.887 58 S HN 0.341 nan 8.310 nan 0.000 0.542 59 A N 2.021 124.832 122.820 -0.015 0.000 1.948 59 A HA -0.111 4.209 4.320 0.000 0.000 0.220 59 A C 2.398 179.970 177.584 -0.020 0.000 1.177 59 A CA 2.354 54.381 52.037 -0.018 0.000 0.636 59 A CB -1.883 17.110 19.000 -0.012 0.000 0.815 59 A HN 1.228 nan 8.150 nan 0.000 0.449 60 T N -3.442 111.101 114.554 -0.018 0.000 3.035 60 T HA 0.120 4.470 4.350 0.000 0.000 0.259 60 T C 1.717 176.403 174.700 -0.023 0.000 1.078 60 T CA 1.134 63.223 62.100 -0.018 0.000 1.132 60 T CB -0.022 68.839 68.868 -0.012 0.000 0.900 60 T HN 0.485 nan 8.240 nan 0.000 0.480 61 K N 1.446 121.830 120.400 -0.027 0.000 2.262 61 K HA 0.129 4.449 4.320 0.000 0.000 0.200 61 K C 0.820 177.381 176.600 -0.065 0.000 1.049 61 K CA 0.139 56.403 56.287 -0.037 0.000 0.979 61 K CB 0.114 32.596 32.500 -0.029 0.000 0.773 61 K HN 0.573 nan 8.250 nan 0.000 0.474 62 K N 1.647 122.007 120.400 -0.068 0.000 2.414 62 K HA 0.002 4.322 4.320 0.000 0.000 0.272 62 K C -0.190 176.351 176.600 -0.098 0.000 0.993 62 K CA -0.010 56.219 56.287 -0.096 0.000 0.964 62 K CB 0.197 32.650 32.500 -0.078 0.000 0.925 62 K HN 0.002 nan 8.250 nan 0.000 0.487 63 N N -0.012 118.610 118.700 -0.130 0.000 2.708 63 N HA -0.188 4.552 4.740 0.000 0.000 0.249 63 N C -0.838 174.630 175.510 -0.071 0.000 1.097 63 N CA 1.738 54.725 53.050 -0.105 0.000 0.710 63 N CB -1.568 36.870 38.487 -0.082 0.000 1.032 63 N HN 0.991 nan 8.380 nan 0.000 0.551 64 T N -4.933 109.571 114.554 -0.083 0.000 2.841 64 T HA 0.502 4.852 4.350 0.000 0.000 0.296 64 T C 1.375 176.058 174.700 -0.027 0.000 1.166 64 T CA -0.908 61.170 62.100 -0.037 0.000 1.007 64 T CB 1.494 70.347 68.868 -0.026 0.000 1.253 64 T HN -0.172 nan 8.240 nan 0.000 0.511 65 M N 0.586 120.212 119.600 0.043 0.000 2.195 65 M HA -0.092 4.388 4.480 0.000 0.000 0.260 65 M C 1.938 178.303 176.300 0.108 0.000 1.066 65 M CA 1.545 56.921 55.300 0.127 0.000 1.089 65 M CB -1.014 31.650 32.600 0.107 0.000 1.377 65 M HN 0.742 nan 8.290 nan 0.000 0.411 66 E N 0.465 120.685 120.200 0.033 0.000 2.209 66 E HA -0.197 4.153 4.350 0.000 0.000 0.196 66 E C 1.885 178.480 176.600 -0.009 0.000 0.993 66 E CA 1.369 57.782 56.400 0.022 0.000 0.819 66 E CB -0.455 29.248 29.700 0.004 0.000 0.745 66 E HN 0.713 nan 8.360 nan 0.000 0.477 67 M N -1.500 118.031 119.600 -0.115 0.000 2.358 67 M HA -0.142 4.338 4.480 0.000 0.000 0.264 67 M C 1.242 177.426 176.300 -0.192 0.000 1.064 67 M CA 1.504 56.684 55.300 -0.201 0.000 1.093 67 M CB -0.504 31.878 32.600 -0.362 0.000 1.401 67 M HN -0.064 nan 8.290 nan 0.000 0.440 68 Y N 1.232 121.549 120.300 0.029 0.000 2.544 68 Y HA 0.261 4.811 4.550 0.000 0.000 0.286 68 Y C 0.490 176.441 175.900 0.086 0.000 1.141 68 Y CA 0.156 58.275 58.100 0.031 0.000 1.299 68 Y CB 0.005 38.450 38.460 -0.026 0.000 1.030 68 Y HN 0.225 nan 8.280 nan 0.000 0.543 69 R N 0.606 121.222 120.500 0.193 0.000 2.198 69 R HA 0.407 4.747 4.340 0.000 0.000 0.339 69 R C -1.054 175.312 176.300 0.110 0.000 1.020 69 R CA -0.445 55.741 56.100 0.143 0.000 0.864 69 R CB 1.174 31.531 30.300 0.095 0.000 1.105 69 R HN -0.167 nan 8.270 nan 0.000 0.463 70 V N 4.403 124.379 119.914 0.103 0.000 2.368 70 V HA 0.210 4.330 4.120 0.000 0.000 0.266 70 V C 0.583 176.680 176.094 0.007 0.000 1.045 70 V CA -0.559 61.752 62.300 0.018 0.000 0.899 70 V CB 0.872 32.640 31.823 -0.092 0.000 1.006 70 V HN 0.597 nan 8.190 nan 0.000 0.470 71 R N 4.815 125.318 120.500 0.004 0.000 2.316 71 R HA 0.514 4.854 4.340 0.000 0.000 0.314 71 R C -0.708 175.609 176.300 0.029 0.000 1.069 71 R CA -0.046 56.063 56.100 0.014 0.000 0.959 71 R CB 0.353 30.663 30.300 0.017 0.000 0.987 71 R HN 0.680 nan 8.270 nan 0.000 0.446 72 L N 2.482 123.740 121.223 0.059 0.000 2.332 72 L HA 0.614 4.954 4.340 0.000 0.000 0.269 72 L C -0.025 176.932 176.870 0.145 0.000 1.016 72 L CA -0.791 54.138 54.840 0.148 0.000 0.809 72 L CB 1.958 44.124 42.059 0.178 0.000 1.280 72 L HN 0.794 nan 8.230 nan 0.000 0.447 73 S N -1.818 113.992 115.700 0.183 0.000 2.638 73 S HA 0.245 4.715 4.470 0.000 0.000 0.274 73 S C -0.404 174.213 174.600 0.028 0.000 1.157 73 S CA -0.699 57.549 58.200 0.080 0.000 0.826 73 S CB 1.751 64.967 63.200 0.027 0.000 1.139 73 S HN 0.725 nan 8.310 nan 0.000 0.474 74 D N 0.594 120.995 120.400 0.001 0.000 2.323 74 D HA 0.018 4.658 4.640 0.000 0.000 0.239 74 D C 0.466 176.708 176.300 -0.095 0.000 1.129 74 D CA -0.300 53.679 54.000 -0.035 0.000 0.865 74 D CB -0.589 40.209 40.800 -0.003 0.000 0.913 74 D HN 0.737 nan 8.370 nan 0.000 0.517 75 K N 0.369 120.686 120.400 -0.139 0.000 2.494 75 K HA 0.126 4.446 4.320 0.000 0.000 0.273 75 K C -2.203 174.281 176.600 -0.193 0.000 0.970 75 K CA -1.138 55.055 56.287 -0.156 0.000 0.963 75 K CB -0.561 31.838 32.500 -0.169 0.000 0.913 75 K HN -0.112 nan 8.250 nan 0.000 0.502 76 P HA -0.113 nan 4.420 nan 0.000 0.266 76 P C -0.656 176.565 177.300 -0.132 0.000 1.193 76 P CA 0.216 63.258 63.100 -0.096 0.000 0.770 76 P CB 0.200 31.866 31.700 -0.057 0.000 0.836 77 H N 0.720 119.706 119.070 -0.141 0.000 3.140 77 H HA 0.147 4.703 4.556 0.000 0.000 0.316 77 H C 0.026 175.308 175.328 -0.076 0.000 0.986 77 H CA 1.151 57.127 56.048 -0.120 0.000 1.397 77 H CB 0.042 29.773 29.762 -0.052 0.000 1.377 77 H HN 0.286 nan 8.280 nan 0.000 0.585 78 T N 2.848 116.951 114.554 -0.752 0.000 2.916 78 T HA 0.191 4.541 4.350 0.000 0.000 0.292 78 T C 0.118 174.483 174.700 -0.559 0.000 1.055 78 T CA -0.895 60.899 62.100 -0.510 0.000 1.009 78 T CB 1.097 69.840 68.868 -0.209 0.000 1.118 78 T HN 0.671 nan 8.240 nan 0.000 0.497 79 D N 1.795 122.081 120.400 -0.189 0.000 2.358 79 D HA 0.233 4.873 4.640 0.000 0.000 0.224 79 D C -0.361 176.075 176.300 0.226 0.000 1.123 79 D CA 0.008 54.028 54.000 0.033 0.000 0.833 79 D CB 0.244 41.061 40.800 0.028 0.000 0.946 79 D HN 0.470 nan 8.370 nan 0.000 0.505 80 D N 1.330 121.826 120.400 0.159 0.000 2.264 80 D HA 0.199 4.839 4.640 0.000 0.000 0.249 80 D C -2.206 174.114 176.300 0.034 0.000 1.070 80 D CA -1.526 52.565 54.000 0.152 0.000 0.912 80 D CB 1.460 42.287 40.800 0.045 0.000 1.193 80 D HN -0.034 nan 8.370 nan 0.000 0.427 81 P HA 0.159 nan 4.420 nan 0.000 0.271 81 P C 0.901 177.934 177.300 -0.444 0.000 1.216 81 P CA -0.129 62.518 63.100 -0.756 0.000 0.776 81 P CB 1.024 32.346 31.700 -0.630 0.000 0.881 82 I N 1.756 122.007 120.570 -0.531 0.000 2.286 82 I HA -0.114 4.056 4.170 0.000 0.000 0.245 82 I C 0.937 176.857 176.117 -0.327 0.000 1.104 82 I CA 1.414 62.488 61.300 -0.377 0.000 1.397 82 I CB -0.216 37.484 38.000 -0.499 0.000 1.072 82 I HN 0.327 nan 8.210 nan 0.000 0.417 83 L N -2.856 118.133 121.223 -0.390 0.000 2.540 83 L HA 0.654 4.994 4.340 0.000 0.000 0.256 83 L C -1.374 175.365 176.870 -0.218 0.000 1.001 83 L CA -0.840 53.839 54.840 -0.268 0.000 0.843 83 L CB 1.802 43.664 42.059 -0.328 0.000 1.436 83 L HN -0.284 nan 8.230 nan 0.000 0.410 84 C N 1.935 121.188 119.300 -0.077 0.000 2.609 84 C HA 0.855 5.315 4.460 0.000 0.000 0.313 84 C C -0.682 174.365 174.990 0.095 0.000 1.175 84 C CA -0.590 58.427 59.018 -0.001 0.000 1.434 84 C CB 1.351 29.090 27.740 -0.002 0.000 2.005 84 C HN 0.916 nan 8.230 nan 0.000 0.471 85 L N 2.104 123.415 121.223 0.146 0.000 2.493 85 L HA 0.489 4.829 4.340 0.000 0.000 0.265 85 L C -0.470 176.523 176.870 0.205 0.000 0.954 85 L CA 0.192 55.138 54.840 0.176 0.000 0.844 85 L CB 2.253 44.426 42.059 0.189 0.000 1.302 85 L HN 0.740 nan 8.230 nan 0.000 0.405 86 S N 3.545 119.362 115.700 0.195 0.000 2.523 86 S HA 0.284 4.754 4.470 0.000 0.000 0.275 86 S C -0.064 174.621 174.600 0.142 0.000 1.281 86 S CA -0.406 57.903 58.200 0.181 0.000 1.050 86 S CB 1.075 64.377 63.200 0.169 0.000 0.937 86 S HN 0.443 nan 8.310 nan 0.000 0.492 87 L N 4.779 126.077 121.223 0.124 0.000 2.382 87 L HA 0.228 4.568 4.340 0.000 0.000 0.259 87 L C -0.294 176.690 176.870 0.190 0.000 1.291 87 L CA 0.586 55.527 54.840 0.169 0.000 1.176 87 L CB -0.812 41.374 42.059 0.212 0.000 1.373 87 L HN 0.505 nan 8.230 nan 0.000 0.426 88 S N 4.466 120.250 115.700 0.139 0.000 2.204 88 S HA 0.323 4.793 4.470 0.000 0.000 0.147 88 S C -1.882 172.731 174.600 0.021 0.000 1.711 88 S CA -0.601 57.684 58.200 0.141 0.000 1.274 88 S CB 0.753 64.035 63.200 0.137 0.000 1.257 88 S HN 0.369 nan 8.310 nan 0.000 0.404 89 P HA -0.016 nan 4.420 nan 0.000 0.220 89 P C 1.129 178.315 177.300 -0.190 0.000 1.148 89 P CA 0.765 63.715 63.100 -0.250 0.000 0.803 89 P CB 0.175 31.547 31.700 -0.546 0.000 0.782 90 A N -0.521 122.214 122.820 -0.142 0.000 2.147 90 A HA 0.075 4.395 4.320 0.000 0.000 0.211 90 A C 2.050 179.621 177.584 -0.023 0.000 1.160 90 A CA 1.323 53.312 52.037 -0.080 0.000 0.781 90 A CB -0.560 18.430 19.000 -0.017 0.000 0.842 90 A HN 0.328 nan 8.150 nan 0.000 0.475 91 S N -1.394 114.318 115.700 0.019 0.000 2.613 91 S HA 0.080 4.550 4.470 0.000 0.000 0.235 91 S C 0.472 175.099 174.600 0.045 0.000 1.073 91 S CA 0.107 58.335 58.200 0.046 0.000 0.899 91 S CB -0.432 62.816 63.200 0.081 0.000 0.818 91 S HN 0.431 nan 8.310 nan 0.000 0.484 92 D N 4.166 124.597 120.400 0.051 0.000 2.487 92 D HA 0.085 4.725 4.640 0.000 0.000 0.243 92 D C -1.581 174.747 176.300 0.046 0.000 1.154 92 D CA -1.067 52.970 54.000 0.061 0.000 0.876 92 D CB 1.405 42.251 40.800 0.077 0.000 1.161 92 D HN 0.059 nan 8.370 nan 0.000 0.478 93 P HA -0.090 nan 4.420 nan 0.000 0.220 93 P C 1.033 178.390 177.300 0.094 0.000 1.148 93 P CA 0.990 64.141 63.100 0.085 0.000 0.803 93 P CB 0.226 31.970 31.700 0.073 0.000 0.782 94 R N -0.998 119.529 120.500 0.046 0.000 2.153 94 R HA 0.127 4.467 4.340 0.000 0.000 0.218 94 R C 2.194 178.466 176.300 -0.046 0.000 1.072 94 R CA 0.769 56.863 56.100 -0.010 0.000 0.990 94 R CB -0.431 29.859 30.300 -0.017 0.000 0.889 94 R HN 0.248 nan 8.270 nan 0.000 0.452 95 L N -0.466 120.745 121.223 -0.019 0.000 2.425 95 L HA 0.061 4.401 4.340 0.000 0.000 0.215 95 L C 2.202 179.030 176.870 -0.070 0.000 1.065 95 L CA 0.413 55.221 54.840 -0.052 0.000 0.842 95 L CB -0.145 41.893 42.059 -0.034 0.000 1.033 95 L HN 0.173 nan 8.230 nan 0.000 0.474 96 S N -1.065 114.589 115.700 -0.077 0.000 2.440 96 S HA -0.200 4.270 4.470 0.000 0.000 0.238 96 S C 1.551 175.989 174.600 -0.271 0.000 1.010 96 S CA 1.018 59.115 58.200 -0.172 0.000 0.972 96 S CB -0.531 62.555 63.200 -0.191 0.000 0.774 96 S HN 0.480 nan 8.310 nan 0.000 0.501 97 H N 1.669 120.786 119.070 0.079 0.000 2.586 97 H HA 0.230 4.786 4.556 0.000 0.000 0.273 97 H C 0.986 176.335 175.328 0.034 0.000 0.997 97 H CA 0.714 56.815 56.048 0.088 0.000 1.177 97 H CB -0.122 29.684 29.762 0.074 0.000 1.471 97 H HN 0.645 nan 8.280 nan 0.000 0.538 98 T N -1.750 112.836 114.554 0.054 0.000 2.748 98 T HA -0.007 4.343 4.350 0.000 0.000 0.304 98 T C 1.652 176.337 174.700 -0.024 0.000 1.041 98 T CA -0.436 61.661 62.100 -0.005 0.000 1.033 98 T CB 1.263 70.079 68.868 -0.087 0.000 0.995 98 T HN -0.028 nan 8.240 nan 0.000 0.536 99 M N 0.910 120.487 119.600 -0.038 0.000 2.108 99 M HA 0.024 4.504 4.480 0.000 0.000 0.261 99 M C 1.820 178.076 176.300 -0.072 0.000 1.066 99 M CA 1.367 56.644 55.300 -0.038 0.000 1.107 99 M CB -1.466 31.108 32.600 -0.043 0.000 1.356 99 M HN 0.744 nan 8.290 nan 0.000 0.406 100 L N -0.042 121.099 121.223 -0.136 0.000 1.989 100 L HA -0.024 4.316 4.340 0.000 0.000 0.211 100 L C 2.214 178.992 176.870 -0.152 0.000 1.071 100 L CA 2.460 57.183 54.840 -0.194 0.000 0.749 100 L CB -1.522 40.345 42.059 -0.320 0.000 0.890 100 L HN 0.399 nan 8.230 nan 0.000 0.431 101 G N -1.197 107.510 108.800 -0.155 0.000 2.446 101 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 101 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 101 G C 1.419 176.220 174.900 -0.164 0.000 1.168 101 G CA 0.754 45.760 45.100 -0.157 0.000 0.771 101 G HN 0.443 nan 8.290 nan 0.000 0.551 102 E N 0.542 120.668 120.200 -0.124 0.000 2.070 102 E HA -0.119 4.231 4.350 0.000 0.000 0.197 102 E C 2.599 179.213 176.600 0.022 0.000 1.004 102 E CA 0.756 57.089 56.400 -0.112 0.000 0.805 102 E CB -0.328 29.379 29.700 0.012 0.000 0.744 102 E HN 0.555 nan 8.360 nan 0.000 0.451 103 I N 0.342 120.962 120.570 0.083 0.000 2.252 103 I HA -0.249 3.921 4.170 0.000 0.000 0.245 103 I C 2.211 178.499 176.117 0.286 0.000 1.102 103 I CA 0.459 61.888 61.300 0.216 0.000 1.385 103 I CB -0.178 37.895 38.000 0.122 0.000 1.064 103 I HN 0.051 nan 8.210 nan 0.000 0.414 104 L N 0.700 122.011 121.223 0.146 0.000 2.187 104 L HA -0.212 4.128 4.340 0.000 0.000 0.213 104 L C 1.977 178.920 176.870 0.121 0.000 1.100 104 L CA 1.649 56.593 54.840 0.173 0.000 0.765 104 L CB -0.947 41.141 42.059 0.048 0.000 0.904 104 L HN 0.290 nan 8.230 nan 0.000 0.437 105 N N -1.617 117.045 118.700 -0.063 0.000 2.571 105 N HA -0.121 4.619 4.740 0.000 0.000 0.189 105 N C 0.782 176.096 175.510 -0.328 0.000 1.154 105 N CA 0.613 53.519 53.050 -0.240 0.000 0.907 105 N CB 0.092 38.238 38.487 -0.569 0.000 0.977 105 N HN 0.420 nan 8.380 nan 0.000 0.449 106 Y N -1.006 119.254 120.300 -0.066 0.000 2.468 106 Y HA 0.189 4.739 4.550 0.000 0.000 0.268 106 Y C -0.238 175.380 175.900 -0.469 0.000 1.177 106 Y CA -0.050 57.914 58.100 -0.227 0.000 1.265 106 Y CB 0.178 38.486 38.460 -0.254 0.000 1.103 106 Y HN -0.072 nan 8.280 nan 0.000 0.522 107 Y N -1.893 118.459 120.300 0.087 0.000 2.576 107 Y HA 0.266 4.816 4.550 0.000 0.000 0.346 107 Y C 1.226 177.130 175.900 0.007 0.000 1.018 107 Y CA -1.033 57.094 58.100 0.046 0.000 1.050 107 Y CB 1.697 40.209 38.460 0.087 0.000 1.280 107 Y HN -0.246 nan 8.280 nan 0.000 0.474 108 T N -1.226 113.360 114.554 0.054 0.000 3.035 108 T HA 0.071 4.421 4.350 0.000 0.000 0.259 108 T C -0.208 174.518 174.700 0.044 0.000 1.078 108 T CA 0.782 62.833 62.100 -0.082 0.000 1.132 108 T CB -0.200 68.435 68.868 -0.387 0.000 0.900 108 T HN 0.510 nan 8.240 nan 0.000 0.480 109 H N 0.161 119.341 119.070 0.184 0.000 2.600 109 H HA 0.471 5.027 4.556 0.000 0.000 0.357 109 H C -0.933 174.613 175.328 0.363 0.000 1.106 109 H CA -1.436 54.723 56.048 0.186 0.000 1.193 109 H CB 1.620 31.326 29.762 -0.094 0.000 1.594 109 H HN 0.328 nan 8.280 nan 0.000 0.526 110 W N 1.807 123.318 121.300 0.351 0.000 2.882 110 W HA 0.850 5.510 4.660 0.000 0.000 0.345 110 W C -1.805 174.552 176.519 -0.270 0.000 1.125 110 W CA -1.267 56.112 57.345 0.057 0.000 1.167 110 W CB 1.246 30.725 29.460 0.031 0.000 1.431 110 W HN 0.700 nan 8.180 nan 0.000 0.543 111 A N 1.491 123.804 122.820 -0.845 0.000 2.606 111 A HA 0.911 5.231 4.320 0.000 0.000 0.293 111 A C -0.203 176.464 177.584 -1.529 0.000 1.082 111 A CA -0.107 50.913 52.037 -1.695 0.000 0.685 111 A CB 0.990 18.700 19.000 -2.149 0.000 1.284 111 A HN 2.301 nan 8.150 nan 0.000 0.408 112 G N -0.449 107.433 108.800 -1.530 0.000 2.423 112 G HA2 0.442 4.402 3.960 0.000 0.000 0.684 112 G HA3 0.442 4.402 3.960 0.000 0.000 0.684 112 G C -0.348 174.732 174.900 0.299 0.000 1.309 112 G CA -0.264 44.517 45.100 -0.532 0.000 0.950 112 G HN 1.553 nan 8.290 nan 0.000 0.587 113 S N -0.526 115.365 115.700 0.319 0.000 2.584 113 S HA 0.748 5.218 4.470 0.000 0.000 0.273 113 S C 0.490 175.258 174.600 0.280 0.000 1.311 113 S CA -0.287 58.113 58.200 0.333 0.000 1.034 113 S CB 1.006 64.325 63.200 0.200 0.000 0.939 113 S HN 0.641 nan 8.310 nan 0.000 0.513 114 L N 1.889 123.199 121.223 0.145 0.000 2.279 114 L HA 0.681 5.021 4.340 0.000 0.000 0.262 114 L C -0.494 176.309 176.870 -0.112 0.000 1.019 114 L CA -0.969 53.822 54.840 -0.082 0.000 0.823 114 L CB 1.733 43.688 42.059 -0.174 0.000 1.358 114 L HN 0.614 nan 8.230 nan 0.000 0.432 115 K N 0.428 120.670 120.400 -0.263 0.000 2.501 115 K HA 0.572 4.892 4.320 0.000 0.000 0.252 115 K C -1.806 174.578 176.600 -0.359 0.000 0.934 115 K CA -0.598 55.582 56.287 -0.178 0.000 0.797 115 K CB 2.025 34.464 32.500 -0.101 0.000 1.270 115 K HN 0.168 nan 8.250 nan 0.000 0.431 116 F N 1.269 121.186 119.950 -0.055 0.000 2.411 116 F HA 0.313 4.841 4.527 0.000 0.000 0.352 116 F C -0.057 175.651 175.800 -0.153 0.000 1.123 116 F CA -0.397 57.536 58.000 -0.112 0.000 1.044 116 F CB 2.328 41.319 39.000 -0.015 0.000 1.135 116 F HN 0.425 nan 8.300 nan 0.000 0.461 117 T N 4.557 119.056 114.554 -0.092 0.000 2.779 117 T HA 0.500 4.850 4.350 0.000 0.000 0.280 117 T C -0.781 173.799 174.700 -0.201 0.000 0.987 117 T CA -0.437 61.602 62.100 -0.103 0.000 0.966 117 T CB 0.424 69.241 68.868 -0.085 0.000 0.933 117 T HN 0.128 nan 8.240 nan 0.000 0.442 118 F N 2.551 122.485 119.950 -0.026 0.000 2.421 118 F HA 0.591 5.118 4.527 0.000 0.000 0.337 118 F C -0.056 175.773 175.800 0.049 0.000 1.105 118 F CA -1.193 56.836 58.000 0.047 0.000 1.049 118 F CB 1.263 40.246 39.000 -0.030 0.000 1.139 118 F HN 0.279 nan 8.300 nan 0.000 0.479 119 L N 4.910 126.430 121.223 0.496 0.000 2.280 119 L HA 0.460 4.800 4.340 0.000 0.000 0.287 119 L C -1.170 176.069 176.870 0.615 0.000 1.023 119 L CA -0.528 54.606 54.840 0.489 0.000 0.819 119 L CB 0.441 42.747 42.059 0.412 0.000 1.212 119 L HN 0.460 nan 8.230 nan 0.000 0.420 120 F N 5.507 125.781 119.950 0.541 0.000 2.444 120 F HA 0.256 4.783 4.527 0.000 0.000 0.360 120 F C 0.576 176.505 175.800 0.215 0.000 1.106 120 F CA -0.164 58.045 58.000 0.348 0.000 1.170 120 F CB 0.509 39.651 39.000 0.237 0.000 1.113 120 F HN 0.568 nan 8.300 nan 0.000 0.521 121 C N 5.670 124.754 119.300 -0.359 0.000 2.668 121 C HA 0.394 4.854 4.460 0.000 0.000 0.301 121 C C 1.450 176.154 174.990 -0.476 0.000 1.351 121 C CA -0.297 58.553 59.018 -0.279 0.000 1.757 121 C CB -1.536 26.148 27.740 -0.093 0.000 2.179 121 C HN 1.011 nan 8.230 nan 0.000 0.586 122 G N 1.292 109.435 108.800 -1.094 0.000 2.516 122 G HA2 0.415 4.375 3.960 0.000 0.000 0.276 122 G HA3 0.415 4.375 3.960 0.000 0.000 0.276 122 G C 0.295 175.119 174.900 -0.126 0.000 1.390 122 G CA 0.166 44.903 45.100 -0.605 0.000 1.050 122 G HN 0.545 nan 8.290 nan 0.000 0.519 123 S N -1.100 114.627 115.700 0.045 0.000 2.645 123 S HA 0.195 4.665 4.470 0.000 0.000 0.266 123 S C 1.596 176.293 174.600 0.162 0.000 1.258 123 S CA -0.284 57.969 58.200 0.088 0.000 0.990 123 S CB 1.233 64.472 63.200 0.065 0.000 0.967 123 S HN 0.565 nan 8.310 nan 0.000 0.556 124 M N 0.384 120.055 119.600 0.119 0.000 2.149 124 M HA -0.097 4.383 4.480 0.000 0.000 0.261 124 M C 1.345 177.702 176.300 0.095 0.000 1.064 124 M CA 1.663 57.032 55.300 0.114 0.000 1.102 124 M CB -0.516 32.131 32.600 0.077 0.000 1.369 124 M HN 0.684 nan 8.290 nan 0.000 0.408 125 M N 0.305 119.953 119.600 0.081 0.000 2.460 125 M HA 0.039 4.519 4.480 0.000 0.000 0.263 125 M C 0.901 177.240 176.300 0.065 0.000 1.071 125 M CA 0.501 55.837 55.300 0.059 0.000 1.096 125 M CB -1.479 31.149 32.600 0.047 0.000 1.408 125 M HN 0.228 nan 8.290 nan 0.000 0.463 126 A N 1.510 124.400 122.820 0.118 0.000 2.409 126 A HA 0.393 4.713 4.320 0.000 0.000 0.267 126 A C 0.714 178.299 177.584 0.001 0.000 1.127 126 A CA -0.215 51.898 52.037 0.127 0.000 0.795 126 A CB -0.059 19.136 19.000 0.325 0.000 1.061 126 A HN 0.473 nan 8.150 nan 0.000 0.502 127 T N -0.223 114.289 114.554 -0.070 0.000 2.940 127 T HA 0.896 5.246 4.350 0.000 0.000 0.288 127 T C -0.013 174.543 174.700 -0.240 0.000 1.045 127 T CA -0.248 61.746 62.100 -0.177 0.000 1.018 127 T CB 1.953 70.757 68.868 -0.107 0.000 1.151 127 T HN 2.131 nan 8.240 nan 0.000 0.529 128 G N 0.414 109.035 108.800 -0.299 0.000 2.384 128 G HA2 0.463 4.423 3.960 0.000 0.000 0.300 128 G HA3 0.463 4.423 3.960 0.000 0.000 0.300 128 G C -2.037 172.678 174.900 -0.308 0.000 1.582 128 G CA -1.079 43.859 45.100 -0.269 0.000 0.875 128 G HN 0.765 nan 8.290 nan 0.000 0.628 129 K N 0.926 121.222 120.400 -0.173 0.000 2.323 129 K HA 0.660 4.980 4.320 0.000 0.000 0.259 129 K C -0.398 176.150 176.600 -0.086 0.000 0.947 129 K CA -0.588 55.612 56.287 -0.145 0.000 0.819 129 K CB 2.177 34.646 32.500 -0.051 0.000 1.109 129 K HN 0.360 nan 8.250 nan 0.000 0.429 130 L N 3.213 124.370 121.223 -0.110 0.000 2.322 130 L HA 0.576 4.916 4.340 0.000 0.000 0.269 130 L C -0.679 176.266 176.870 0.124 0.000 1.012 130 L CA -1.245 53.583 54.840 -0.021 0.000 0.815 130 L CB 1.447 43.438 42.059 -0.112 0.000 1.295 130 L HN 0.446 nan 8.230 nan 0.000 0.438 131 L N 2.185 123.490 121.223 0.137 0.000 2.280 131 L HA 0.521 4.861 4.340 0.000 0.000 0.287 131 L C -0.930 176.054 176.870 0.191 0.000 1.023 131 L CA -0.515 54.437 54.840 0.186 0.000 0.819 131 L CB 1.505 43.650 42.059 0.143 0.000 1.212 131 L HN 0.281 nan 8.230 nan 0.000 0.420 132 V N 3.972 124.006 119.914 0.200 0.000 2.394 132 V HA 0.475 4.595 4.120 0.000 0.000 0.282 132 V C 0.126 176.363 176.094 0.239 0.000 1.031 132 V CA -0.280 62.115 62.300 0.159 0.000 0.881 132 V CB 1.377 33.292 31.823 0.154 0.000 0.982 132 V HN 0.789 nan 8.190 nan 0.000 0.451 133 S N 3.809 119.651 115.700 0.237 0.000 2.513 133 S HA 0.712 5.182 4.470 0.000 0.000 0.299 133 S C -1.593 173.193 174.600 0.310 0.000 1.087 133 S CA -0.484 57.879 58.200 0.272 0.000 1.012 133 S CB 1.290 64.632 63.200 0.238 0.000 1.044 133 S HN 0.651 nan 8.310 nan 0.000 0.485 134 Y N 3.202 123.604 120.300 0.171 0.000 2.332 134 Y HA 0.668 5.218 4.550 0.000 0.000 0.326 134 Y C -0.643 175.346 175.900 0.148 0.000 0.978 134 Y CA -1.199 56.992 58.100 0.153 0.000 1.205 134 Y CB 1.103 39.656 38.460 0.155 0.000 1.131 134 Y HN 0.748 nan 8.280 nan 0.000 0.462 135 A N 9.240 131.970 122.820 -0.151 0.000 2.280 135 A HA 0.641 4.961 4.320 0.000 0.000 0.320 135 A C -2.728 174.534 177.584 -0.536 0.000 1.366 135 A CA -1.859 50.029 52.037 -0.249 0.000 0.938 135 A CB -0.152 18.902 19.000 0.090 0.000 1.157 135 A HN 0.557 nan 8.150 nan 0.000 0.536 136 P HA 0.149 nan 4.420 nan 0.000 0.267 136 P C -2.416 174.761 177.300 -0.204 0.000 1.201 136 P CA -0.599 62.211 63.100 -0.484 0.000 0.775 136 P CB -0.253 31.237 31.700 -0.351 0.000 0.854 137 P HA 0.200 nan 4.420 nan 0.000 0.275 137 P C 0.861 178.168 177.300 0.011 0.000 1.266 137 P CA 0.331 63.381 63.100 -0.083 0.000 0.793 137 P CB 0.199 31.827 31.700 -0.120 0.000 1.074 138 G N -2.092 106.760 108.800 0.087 0.000 2.253 138 G HA2 0.033 3.993 3.960 0.000 0.000 0.209 138 G HA3 0.033 3.993 3.960 0.000 0.000 0.209 138 G C 0.188 175.129 174.900 0.068 0.000 0.997 138 G CA 0.238 45.371 45.100 0.057 0.000 0.640 138 G HN 0.868 nan 8.290 nan 0.000 0.496 139 A N -0.125 122.753 122.820 0.096 0.000 2.392 139 A HA 0.701 5.021 4.320 0.000 0.000 0.283 139 A C -0.530 177.076 177.584 0.037 0.000 1.197 139 A CA -0.181 51.888 52.037 0.054 0.000 0.895 139 A CB 0.641 19.658 19.000 0.027 0.000 1.400 139 A HN 0.139 nan 8.150 nan 0.000 0.461 140 D N 2.060 122.448 120.400 -0.020 0.000 2.434 140 D HA 0.241 4.881 4.640 0.000 0.000 0.252 140 D C -2.147 174.037 176.300 -0.193 0.000 1.185 140 D CA -0.040 53.909 54.000 -0.084 0.000 0.886 140 D CB 0.231 40.993 40.800 -0.064 0.000 1.148 140 D HN 0.127 nan 8.370 nan 0.000 0.483 141 P HA 0.075 nan 4.420 nan 0.000 0.262 141 P C -2.457 174.652 177.300 -0.319 0.000 1.182 141 P CA -0.927 61.692 63.100 -0.802 0.000 0.761 141 P CB -0.394 30.599 31.700 -1.178 0.000 0.795 142 P HA 0.115 nan 4.420 nan 0.000 0.271 142 P C 0.392 177.752 177.300 0.100 0.000 1.233 142 P CA 0.171 63.271 63.100 0.000 0.000 0.764 142 P CB 0.539 32.280 31.700 0.067 0.000 0.825 143 K N 1.585 122.039 120.400 0.090 0.000 2.374 143 K HA 0.194 4.514 4.320 0.000 0.000 0.202 143 K C 0.310 177.053 176.600 0.238 0.000 1.040 143 K CA 0.298 56.670 56.287 0.141 0.000 1.085 143 K CB 0.803 33.329 32.500 0.042 0.000 0.873 143 K HN 0.370 nan 8.250 nan 0.000 0.539 144 K N 0.577 121.065 120.400 0.146 0.000 2.464 144 K HA 0.290 4.610 4.320 0.000 0.000 0.253 144 K C 0.614 176.948 176.600 -0.443 0.000 0.933 144 K CA -0.477 55.822 56.287 0.020 0.000 0.801 144 K CB 2.506 34.989 32.500 -0.029 0.000 1.271 144 K HN -0.198 nan 8.250 nan 0.000 0.430 145 R N 1.694 121.746 120.500 -0.747 0.000 2.119 145 R HA -0.233 4.107 4.340 0.000 0.000 0.246 145 R C 1.649 177.631 176.300 -0.529 0.000 1.146 145 R CA 2.148 57.651 56.100 -0.995 0.000 0.962 145 R CB 0.065 30.073 30.300 -0.486 0.000 0.863 145 R HN 0.538 nan 8.270 nan 0.000 0.442 146 K N 0.039 120.260 120.400 -0.299 0.000 2.089 146 K HA -0.232 4.088 4.320 0.000 0.000 0.210 146 K C 1.772 178.260 176.600 -0.187 0.000 1.048 146 K CA 2.281 58.454 56.287 -0.191 0.000 0.926 146 K CB 0.039 32.468 32.500 -0.118 0.000 0.714 146 K HN 0.159 nan 8.250 nan 0.000 0.448 147 E N -0.471 119.613 120.200 -0.194 0.000 2.051 147 E HA 0.001 4.351 4.350 0.000 0.000 0.189 147 E C 1.768 178.269 176.600 -0.165 0.000 0.979 147 E CA 1.127 57.441 56.400 -0.143 0.000 0.803 147 E CB -0.225 29.416 29.700 -0.098 0.000 0.761 147 E HN 0.390 nan 8.360 nan 0.000 0.451 148 A N 1.420 124.085 122.820 -0.258 0.000 1.940 148 A HA -0.230 4.090 4.320 0.000 0.000 0.219 148 A C 2.208 179.634 177.584 -0.263 0.000 1.176 148 A CA 1.881 53.791 52.037 -0.213 0.000 0.631 148 A CB -0.720 18.086 19.000 -0.324 0.000 0.814 148 A HN 0.393 nan 8.150 nan 0.000 0.446 149 M N -0.373 118.990 119.600 -0.396 0.000 2.143 149 M HA -0.177 4.303 4.480 0.000 0.000 0.258 149 M C 1.566 177.697 176.300 -0.282 0.000 1.071 149 M CA 1.955 56.934 55.300 -0.535 0.000 1.088 149 M CB -0.399 31.989 32.600 -0.354 0.000 1.360 149 M HN 0.377 nan 8.290 nan 0.000 0.404 150 L N 0.297 121.441 121.223 -0.131 0.000 2.465 150 L HA 0.064 4.404 4.340 0.000 0.000 0.224 150 L C 1.576 178.458 176.870 0.021 0.000 1.145 150 L CA 0.241 55.062 54.840 -0.032 0.000 0.834 150 L CB -0.909 41.123 42.059 -0.045 0.000 0.944 150 L HN 0.445 nan 8.230 nan 0.000 0.451 151 G N -1.077 107.741 108.800 0.030 0.000 2.583 151 G HA2 0.269 4.229 3.960 0.000 0.000 0.280 151 G HA3 0.269 4.229 3.960 0.000 0.000 0.280 151 G C -0.501 174.509 174.900 0.183 0.000 1.376 151 G CA -0.359 44.772 45.100 0.052 0.000 1.043 151 G HN -0.107 nan 8.290 nan 0.000 0.538 152 T N 1.397 116.032 114.554 0.136 0.000 2.853 152 T HA 0.387 4.737 4.350 0.000 0.000 0.298 152 T C -0.113 174.770 174.700 0.305 0.000 0.978 152 T CA 0.490 62.712 62.100 0.203 0.000 1.152 152 T CB -0.239 68.791 68.868 0.270 0.000 0.914 152 T HN 0.698 nan 8.240 nan 0.000 0.539 153 H N -0.171 118.972 119.070 0.122 0.000 3.014 153 H HA 0.614 5.170 4.556 0.000 0.000 0.337 153 H C -1.952 173.446 175.328 0.117 0.000 1.320 153 H CA -1.063 55.062 56.048 0.128 0.000 1.128 153 H CB 0.678 30.498 29.762 0.098 0.000 1.862 153 H HN 0.315 nan 8.280 nan 0.000 0.536 154 V N 2.580 122.613 119.914 0.198 0.000 2.531 154 V HA 0.297 4.417 4.120 0.000 0.000 0.301 154 V C 0.326 176.558 176.094 0.229 0.000 1.034 154 V CA -0.664 61.718 62.300 0.137 0.000 0.865 154 V CB 1.616 33.515 31.823 0.127 0.000 0.995 154 V HN 0.596 nan 8.190 nan 0.000 0.424 155 I N 4.618 125.313 120.570 0.209 0.000 2.301 155 I HA 0.206 4.376 4.170 0.000 0.000 0.292 155 I C -0.601 175.667 176.117 0.252 0.000 1.046 155 I CA -0.087 61.349 61.300 0.226 0.000 1.282 155 I CB 0.608 38.715 38.000 0.179 0.000 1.409 155 I HN 0.685 nan 8.210 nan 0.000 0.484 156 W N 8.434 129.764 121.300 0.051 0.000 2.387 156 W HA 0.237 4.897 4.660 0.000 0.000 0.310 156 W C -0.312 176.208 176.519 0.001 0.000 1.181 156 W CA -1.035 56.330 57.345 0.033 0.000 1.333 156 W CB 0.435 29.916 29.460 0.034 0.000 1.286 156 W HN 0.390 nan 8.180 nan 0.000 0.455 157 D N 5.848 126.409 120.400 0.267 0.000 2.313 157 D HA 0.230 4.870 4.640 0.000 0.000 0.239 157 D C -0.018 176.223 176.300 -0.099 0.000 1.142 157 D CA -0.201 53.801 54.000 0.003 0.000 0.847 157 D CB 0.567 41.395 40.800 0.046 0.000 1.082 157 D HN 0.312 nan 8.370 nan 0.000 0.480 158 I N 3.531 123.839 120.570 -0.437 0.000 2.556 158 I HA 0.449 4.619 4.170 0.000 0.000 0.284 158 I C 1.347 177.356 176.117 -0.180 0.000 1.114 158 I CA 0.428 61.457 61.300 -0.452 0.000 1.418 158 I CB 0.886 38.335 38.000 -0.919 0.000 1.394 158 I HN 0.542 nan 8.210 nan 0.000 0.552 159 G N 4.409 113.192 108.800 -0.029 0.000 2.474 159 G HA2 0.220 4.180 3.960 0.000 0.000 0.234 159 G HA3 0.220 4.180 3.960 0.000 0.000 0.234 159 G C 0.252 175.203 174.900 0.085 0.000 1.204 159 G CA -0.720 44.393 45.100 0.021 0.000 0.939 159 G HN 0.417 nan 8.290 nan 0.000 0.491 160 L N 0.423 121.692 121.223 0.077 0.000 2.083 160 L HA 0.006 4.346 4.340 0.000 0.000 0.209 160 L C 0.914 177.847 176.870 0.104 0.000 1.083 160 L CA 0.902 55.793 54.840 0.085 0.000 0.752 160 L CB -0.381 41.715 42.059 0.062 0.000 0.899 160 L HN 0.282 nan 8.230 nan 0.000 0.433 161 Q N 0.818 120.685 119.800 0.111 0.000 2.348 161 Q HA 0.042 4.382 4.340 0.000 0.000 0.251 161 Q C 1.391 177.509 176.000 0.197 0.000 1.113 161 Q CA 0.304 56.179 55.803 0.120 0.000 0.902 161 Q CB 1.044 29.841 28.738 0.099 0.000 1.333 161 Q HN 0.321 nan 8.270 nan 0.000 0.457 162 S N 0.830 116.650 115.700 0.200 0.000 2.419 162 S HA -0.056 4.414 4.470 0.000 0.000 0.233 162 S C 0.743 175.595 174.600 0.420 0.000 1.016 162 S CA 0.476 58.859 58.200 0.304 0.000 0.974 162 S CB 0.276 63.625 63.200 0.247 0.000 0.786 162 S HN 0.344 nan 8.310 nan 0.000 0.492 163 S N -0.392 115.444 115.700 0.225 0.000 2.607 163 S HA 0.711 5.181 4.470 0.000 0.000 0.303 163 S C -0.742 173.727 174.600 -0.217 0.000 1.086 163 S CA -0.754 57.477 58.200 0.051 0.000 0.995 163 S CB 1.706 64.903 63.200 -0.006 0.000 1.084 163 S HN 0.546 nan 8.310 nan 0.000 0.507 164 C N 1.721 120.650 119.300 -0.617 0.000 2.698 164 C HA 0.781 5.241 4.460 0.000 0.000 0.309 164 C C -0.614 174.181 174.990 -0.326 0.000 1.186 164 C CA -0.168 58.480 59.018 -0.617 0.000 1.474 164 C CB 1.021 27.987 27.740 -1.290 0.000 2.020 164 C HN 0.892 nan 8.230 nan 0.000 0.474 165 T N 5.712 120.179 114.554 -0.146 0.000 2.807 165 T HA 0.468 4.818 4.350 0.000 0.000 0.279 165 T C -0.523 174.204 174.700 0.045 0.000 0.993 165 T CA -0.203 61.878 62.100 -0.032 0.000 0.970 165 T CB 1.299 70.144 68.868 -0.038 0.000 0.950 165 T HN 0.788 nan 8.240 nan 0.000 0.441 166 M N 4.218 123.905 119.600 0.143 0.000 2.205 166 M HA 0.531 5.011 4.480 0.000 0.000 0.344 166 M C -1.352 175.055 176.300 0.178 0.000 1.085 166 M CA -0.755 54.652 55.300 0.179 0.000 1.001 166 M CB 0.814 33.569 32.600 0.257 0.000 1.626 166 M HN 0.303 nan 8.290 nan 0.000 0.442 167 V N 5.803 125.795 119.914 0.130 0.000 2.432 167 V HA 0.223 4.343 4.120 0.000 0.000 0.275 167 V C -0.089 176.083 176.094 0.131 0.000 1.043 167 V CA -0.719 61.646 62.300 0.108 0.000 0.925 167 V CB 1.149 33.018 31.823 0.077 0.000 0.985 167 V HN 0.656 nan 8.190 nan 0.000 0.466 168 V N 8.858 128.827 119.914 0.091 0.000 2.356 168 V HA 0.212 4.332 4.120 0.000 0.000 0.258 168 V C -1.950 174.170 176.094 0.043 0.000 1.065 168 V CA -1.428 60.831 62.300 -0.068 0.000 0.935 168 V CB 0.752 32.451 31.823 -0.207 0.000 1.061 168 V HN 0.759 nan 8.190 nan 0.000 0.484 169 P HA -0.019 nan 4.420 nan 0.000 0.275 169 P C -0.002 177.458 177.300 0.266 0.000 1.228 169 P CA -0.547 62.673 63.100 0.200 0.000 0.786 169 P CB 0.604 32.416 31.700 0.187 0.000 0.927 170 W N 5.748 127.096 121.300 0.080 0.000 2.712 170 W HA 0.150 4.810 4.660 0.000 0.000 0.345 170 W C -1.387 175.155 176.519 0.040 0.000 1.424 170 W CA 0.163 57.536 57.345 0.046 0.000 1.375 170 W CB -0.225 29.220 29.460 -0.024 0.000 1.483 170 W HN 0.252 nan 8.180 nan 0.000 0.561 171 I N 6.716 127.097 120.570 -0.316 0.000 2.521 171 I HA 0.113 4.283 4.170 0.000 0.000 0.277 171 I C -0.152 175.584 176.117 -0.635 0.000 1.054 171 I CA -0.209 60.861 61.300 -0.384 0.000 1.117 171 I CB 1.330 39.294 38.000 -0.059 0.000 1.217 171 I HN 0.165 nan 8.210 nan 0.000 0.469 172 S N 3.577 118.696 115.700 -0.969 0.000 2.564 172 S HA 0.362 4.832 4.470 0.000 0.000 0.274 172 S C 0.618 174.885 174.600 -0.556 0.000 1.124 172 S CA -0.729 56.933 58.200 -0.897 0.000 0.869 172 S CB 1.470 63.727 63.200 -1.572 0.000 1.105 172 S HN 0.671 nan 8.310 nan 0.000 0.472 173 N N 1.738 120.183 118.700 -0.425 0.000 2.173 173 N HA -0.029 4.711 4.740 0.000 0.000 0.184 173 N C 0.788 176.149 175.510 -0.248 0.000 1.025 173 N CA 1.492 54.358 53.050 -0.306 0.000 0.852 173 N CB -1.542 36.748 38.487 -0.328 0.000 0.998 173 N HN 0.708 nan 8.380 nan 0.000 0.427 174 T N -2.017 112.362 114.554 -0.291 0.000 2.882 174 T HA 0.248 4.598 4.350 0.000 0.000 0.287 174 T C 1.415 176.118 174.700 0.004 0.000 1.014 174 T CA 0.091 62.109 62.100 -0.136 0.000 1.049 174 T CB 1.234 70.017 68.868 -0.141 0.000 1.001 174 T HN 0.387 nan 8.240 nan 0.000 0.525 175 T N -1.866 112.734 114.554 0.077 0.000 2.995 175 T HA 0.075 4.425 4.350 0.000 0.000 0.269 175 T C -0.064 174.661 174.700 0.041 0.000 1.091 175 T CA 0.467 62.647 62.100 0.133 0.000 1.128 175 T CB -0.587 68.342 68.868 0.102 0.000 0.891 175 T HN 0.675 nan 8.240 nan 0.000 0.492 176 Y N 0.312 120.579 120.300 -0.055 0.000 2.492 176 Y HA 0.604 5.154 4.550 0.000 0.000 0.346 176 Y C 0.220 175.987 175.900 -0.223 0.000 0.997 176 Y CA -1.436 56.544 58.100 -0.199 0.000 1.025 176 Y CB 1.828 40.111 38.460 -0.295 0.000 1.263 176 Y HN -0.123 nan 8.280 nan 0.000 0.454 177 R N 1.659 122.023 120.500 -0.226 0.000 2.573 177 R HA 0.410 4.750 4.340 0.000 0.000 0.272 177 R C -0.700 175.601 176.300 0.001 0.000 1.009 177 R CA -1.043 54.899 56.100 -0.263 0.000 1.059 177 R CB 1.063 31.009 30.300 -0.590 0.000 1.112 177 R HN 0.606 nan 8.270 nan 0.000 0.517 178 Q N 0.575 120.482 119.800 0.177 0.000 2.299 178 Q HA 0.074 4.414 4.340 0.000 0.000 0.246 178 Q C 0.520 176.776 176.000 0.426 0.000 0.935 178 Q CA 0.135 56.135 55.803 0.328 0.000 0.887 178 Q CB 1.257 30.151 28.738 0.260 0.000 1.223 178 Q HN 0.692 nan 8.270 nan 0.000 0.439 179 T N -1.486 113.305 114.554 0.395 0.000 3.434 179 T HA 0.316 4.666 4.350 0.000 0.000 0.249 179 T C 0.744 175.569 174.700 0.209 0.000 1.050 179 T CA -0.137 62.169 62.100 0.344 0.000 0.952 179 T CB -0.929 68.096 68.868 0.261 0.000 1.046 179 T HN 0.514 nan 8.240 nan 0.000 0.590 180 I N -3.717 116.978 120.570 0.208 0.000 3.042 180 I HA 0.608 4.778 4.170 0.000 0.000 0.310 180 I C -1.382 174.830 176.117 0.159 0.000 1.117 180 I CA -1.468 59.921 61.300 0.149 0.000 1.003 180 I CB 1.657 39.727 38.000 0.118 0.000 1.228 180 I HN -0.299 nan 8.210 nan 0.000 0.443 181 D N 2.944 123.420 120.400 0.127 0.000 2.426 181 D HA 0.187 4.827 4.640 0.000 0.000 0.261 181 D C -0.924 175.452 176.300 0.126 0.000 1.245 181 D CA 1.164 55.239 54.000 0.125 0.000 0.917 181 D CB 0.411 41.272 40.800 0.103 0.000 1.123 181 D HN 0.585 nan 8.370 nan 0.000 0.508 182 D N 0.343 120.827 120.400 0.140 0.000 2.855 182 D HA 0.158 4.798 4.640 0.000 0.000 0.241 182 D C 0.566 176.952 176.300 0.142 0.000 1.277 182 D CA -0.548 53.538 54.000 0.144 0.000 0.918 182 D CB 1.348 42.249 40.800 0.168 0.000 1.462 182 D HN -0.057 nan 8.370 nan 0.000 0.559 183 S N 2.362 118.145 115.700 0.139 0.000 2.383 183 S HA -0.133 4.337 4.470 0.000 0.000 0.229 183 S C 1.544 176.240 174.600 0.161 0.000 1.030 183 S CA 0.597 58.877 58.200 0.134 0.000 1.002 183 S CB -0.330 62.947 63.200 0.127 0.000 0.829 183 S HN 0.625 nan 8.310 nan 0.000 0.467 184 F N 2.736 122.704 119.950 0.029 0.000 2.171 184 F HA -0.104 4.423 4.527 0.000 0.000 0.300 184 F C 2.033 177.832 175.800 -0.002 0.000 1.090 184 F CA 1.608 59.615 58.000 0.011 0.000 1.293 184 F CB -0.420 38.587 39.000 0.012 0.000 1.013 184 F HN 0.229 nan 8.300 nan 0.000 0.486 185 T N -1.272 113.284 114.554 0.003 0.000 3.269 185 T HA 0.184 4.534 4.350 0.000 0.000 0.269 185 T C 0.093 174.774 174.700 -0.032 0.000 0.993 185 T CA -0.638 61.395 62.100 -0.111 0.000 0.909 185 T CB -0.944 67.919 68.868 -0.008 0.000 1.115 185 T HN 0.453 nan 8.240 nan 0.000 0.543 186 E N 0.228 120.414 120.200 -0.024 0.000 2.398 186 E HA 0.403 4.753 4.350 0.000 0.000 0.263 186 E C 0.933 177.522 176.600 -0.018 0.000 1.046 186 E CA -0.496 55.912 56.400 0.012 0.000 0.908 186 E CB 0.681 30.383 29.700 0.002 0.000 0.963 186 E HN 0.236 nan 8.360 nan 0.000 0.431 187 G N 1.688 110.517 108.800 0.049 0.000 2.921 187 G HA2 0.430 4.390 3.960 0.000 0.000 0.213 187 G HA3 0.430 4.390 3.960 0.000 0.000 0.213 187 G C 0.746 175.687 174.900 0.069 0.000 1.143 187 G CA 0.275 45.444 45.100 0.115 0.000 0.764 187 G HN 1.029 nan 8.290 nan 0.000 0.542 188 G N -0.659 107.998 108.800 -0.237 0.000 2.472 188 G HA2 -0.052 3.908 3.960 0.000 0.000 0.205 188 G HA3 -0.052 3.908 3.960 0.000 0.000 0.205 188 G C -1.028 173.432 174.900 -0.734 0.000 1.270 188 G CA -0.567 44.159 45.100 -0.622 0.000 0.974 188 G HN 0.455 nan 8.290 nan 0.000 0.542 189 Y N -0.727 119.713 120.300 0.233 0.000 2.338 189 Y HA 0.715 5.265 4.550 0.000 0.000 0.333 189 Y C 0.301 176.356 175.900 0.259 0.000 0.968 189 Y CA -0.910 57.312 58.100 0.203 0.000 1.123 189 Y CB 1.657 40.185 38.460 0.114 0.000 1.165 189 Y HN 0.550 nan 8.280 nan 0.000 0.452 190 I N 3.476 124.223 120.570 0.294 0.000 2.353 190 I HA 0.585 4.755 4.170 0.000 0.000 0.293 190 I C -0.100 176.092 176.117 0.126 0.000 0.992 190 I CA 0.087 61.480 61.300 0.155 0.000 1.268 190 I CB 1.282 39.198 38.000 -0.140 0.000 1.387 190 I HN 0.688 nan 8.210 nan 0.000 0.478 191 S N 4.878 120.646 115.700 0.113 0.000 2.570 191 S HA 0.867 5.337 4.470 0.000 0.000 0.270 191 S C -1.201 173.368 174.600 -0.052 0.000 1.149 191 S CA -0.815 57.394 58.200 0.016 0.000 0.837 191 S CB 1.728 65.003 63.200 0.124 0.000 1.124 191 S HN 0.219 nan 8.310 nan 0.000 0.465 192 V N 1.995 121.709 119.914 -0.333 0.000 2.656 192 V HA 0.725 4.845 4.120 0.000 0.000 0.307 192 V C -1.450 174.292 176.094 -0.587 0.000 1.051 192 V CA -0.489 61.606 62.300 -0.342 0.000 0.893 192 V CB 1.352 32.864 31.823 -0.519 0.000 0.999 192 V HN 0.887 nan 8.190 nan 0.000 0.426 193 F N 1.696 121.534 119.950 -0.186 0.000 2.603 193 F HA 0.600 5.127 4.527 0.000 0.000 0.317 193 F C -0.513 175.179 175.800 -0.181 0.000 1.066 193 F CA -1.020 56.889 58.000 -0.151 0.000 0.941 193 F CB 1.528 40.504 39.000 -0.040 0.000 1.291 193 F HN 0.327 nan 8.300 nan 0.000 0.472 194 Y N 1.484 121.882 120.300 0.164 0.000 2.436 194 Y HA 0.136 4.686 4.550 0.000 0.000 0.336 194 Y C 1.281 177.327 175.900 0.243 0.000 1.049 194 Y CA 0.103 58.282 58.100 0.133 0.000 1.294 194 Y CB 0.848 39.360 38.460 0.087 0.000 1.179 194 Y HN 0.567 nan 8.280 nan 0.000 0.520 195 Q N 2.112 122.074 119.800 0.269 0.000 2.089 195 Q HA -0.058 4.282 4.340 0.000 0.000 0.195 195 Q C 1.350 177.385 176.000 0.059 0.000 0.963 195 Q CA 2.083 57.983 55.803 0.162 0.000 0.834 195 Q CB 0.123 28.911 28.738 0.084 0.000 0.906 195 Q HN 0.840 nan 8.270 nan 0.000 0.452 196 T N -2.048 112.552 114.554 0.077 0.000 2.818 196 T HA 0.450 4.800 4.350 0.000 0.000 0.177 196 T C 0.078 174.865 174.700 0.145 0.000 0.760 196 T CA -0.102 61.993 62.100 -0.008 0.000 1.490 196 T CB 0.116 68.962 68.868 -0.036 0.000 2.555 196 T HN 0.395 nan 8.240 nan 0.000 0.410 197 R N -0.684 119.864 120.500 0.081 0.000 2.728 197 R HA 0.564 4.904 4.340 0.000 0.000 0.274 197 R C -1.555 174.763 176.300 0.030 0.000 1.030 197 R CA -1.045 55.079 56.100 0.041 0.000 0.876 197 R CB 0.667 30.931 30.300 -0.059 0.000 1.259 197 R HN 0.308 nan 8.270 nan 0.000 0.468 198 I N 2.332 122.924 120.570 0.037 0.000 2.471 198 I HA 0.209 4.379 4.170 0.000 0.000 0.286 198 I C -0.072 176.046 176.117 0.001 0.000 1.079 198 I CA -0.412 60.910 61.300 0.038 0.000 1.398 198 I CB 1.137 39.216 38.000 0.132 0.000 1.403 198 I HN 0.371 nan 8.210 nan 0.000 0.530 199 V N 7.289 127.197 119.914 -0.010 0.000 2.540 199 V HA 0.559 4.679 4.120 0.000 0.000 0.302 199 V C 0.008 176.107 176.094 0.009 0.000 1.035 199 V CA -0.726 61.569 62.300 -0.008 0.000 0.873 199 V CB 2.189 34.000 31.823 -0.021 0.000 0.992 199 V HN 0.565 nan 8.190 nan 0.000 0.428 200 V N 2.867 122.791 119.914 0.016 0.000 2.914 200 V HA 0.820 4.940 4.120 0.000 0.000 0.314 200 V C -2.419 173.684 176.094 0.015 0.000 1.084 200 V CA -1.843 60.473 62.300 0.026 0.000 0.963 200 V CB 1.592 33.438 31.823 0.039 0.000 1.025 200 V HN 0.709 nan 8.190 nan 0.000 0.432 201 P HA 0.504 nan 4.420 nan 0.000 0.302 201 P C -0.179 177.128 177.300 0.011 0.000 1.307 201 P CA -0.765 62.342 63.100 0.011 0.000 0.754 201 P CB 0.562 32.270 31.700 0.013 0.000 1.298 202 L N -1.233 119.995 121.223 0.009 0.000 2.470 202 L HA 0.089 4.429 4.340 0.000 0.000 0.243 202 L C 0.971 177.847 176.870 0.011 0.000 1.227 202 L CA -0.239 54.606 54.840 0.008 0.000 0.824 202 L CB -0.523 41.539 42.059 0.006 0.000 1.175 202 L HN 0.444 nan 8.230 nan 0.000 0.503 203 S N -1.121 114.585 115.700 0.010 0.000 3.473 203 S HA -0.168 4.302 4.470 0.000 0.000 0.339 203 S C -0.044 174.565 174.600 0.014 0.000 1.148 203 S CA 1.027 59.234 58.200 0.011 0.000 0.969 203 S CB -1.451 61.755 63.200 0.010 0.000 0.936 203 S HN 0.810 nan 8.310 nan 0.000 0.530 204 T N 2.227 116.791 114.554 0.016 0.000 2.886 204 T HA 0.535 4.885 4.350 0.000 0.000 0.292 204 T C -2.763 171.949 174.700 0.020 0.000 1.012 204 T CA -1.385 60.727 62.100 0.022 0.000 0.982 204 T CB 1.805 70.691 68.868 0.029 0.000 1.018 204 T HN -0.142 nan 8.240 nan 0.000 0.451 205 P HA 0.181 nan 4.420 nan 0.000 0.262 205 P C 0.299 177.614 177.300 0.024 0.000 1.182 205 P CA -0.061 63.049 63.100 0.016 0.000 0.761 205 P CB 0.690 32.395 31.700 0.008 0.000 0.795 206 R N 1.233 121.745 120.500 0.020 0.000 2.297 206 R HA 0.101 4.441 4.340 0.000 0.000 0.197 206 R C 0.381 176.699 176.300 0.030 0.000 0.943 206 R CA 0.415 56.529 56.100 0.024 0.000 1.038 206 R CB 0.335 30.642 30.300 0.012 0.000 0.957 206 R HN 0.615 nan 8.270 nan 0.000 0.484 207 E N 1.270 121.484 120.200 0.024 0.000 2.266 207 E HA 0.399 4.749 4.350 0.000 0.000 0.268 207 E C -0.324 176.279 176.600 0.005 0.000 0.879 207 E CA -0.626 55.788 56.400 0.025 0.000 0.762 207 E CB 2.249 31.959 29.700 0.016 0.000 1.199 207 E HN -0.088 nan 8.360 nan 0.000 0.422 208 M N -0.242 119.355 119.600 -0.005 0.000 2.813 208 M HA 0.542 5.022 4.480 0.000 0.000 0.270 208 M C -1.870 174.385 176.300 -0.075 0.000 1.267 208 M CA -0.895 54.357 55.300 -0.079 0.000 0.822 208 M CB 1.817 34.297 32.600 -0.201 0.000 1.671 208 M HN 0.200 nan 8.290 nan 0.000 0.468 209 D N 2.159 122.489 120.400 -0.116 0.000 2.198 209 D HA 0.762 5.402 4.640 0.000 0.000 0.247 209 D C -0.450 175.815 176.300 -0.059 0.000 1.010 209 D CA -0.219 53.751 54.000 -0.051 0.000 0.880 209 D CB 2.525 43.323 40.800 -0.004 0.000 1.209 209 D HN 0.725 nan 8.370 nan 0.000 0.451 210 I N -1.727 118.884 120.570 0.067 0.000 2.648 210 I HA 0.552 4.722 4.170 0.000 0.000 0.304 210 I C -0.872 175.395 176.117 0.250 0.000 1.009 210 I CA -0.928 60.502 61.300 0.217 0.000 1.114 210 I CB 1.522 39.736 38.000 0.357 0.000 1.293 210 I HN 0.031 nan 8.210 nan 0.000 0.449 211 L N 4.018 125.433 121.223 0.321 0.000 2.334 211 L HA 0.823 5.163 4.340 0.000 0.000 0.273 211 L C 0.267 177.306 176.870 0.281 0.000 1.013 211 L CA -0.682 54.305 54.840 0.244 0.000 0.816 211 L CB 1.863 44.015 42.059 0.154 0.000 1.278 211 L HN 0.882 nan 8.230 nan 0.000 0.431 212 G N 1.060 109.939 108.800 0.132 0.000 2.482 212 G HA2 0.758 4.718 3.960 0.000 0.000 0.317 212 G HA3 0.758 4.718 3.960 0.000 0.000 0.317 212 G C -1.585 173.032 174.900 -0.472 0.000 1.241 212 G CA -0.267 44.800 45.100 -0.054 0.000 0.967 212 G HN 0.264 nan 8.290 nan 0.000 0.482 213 F N 0.250 120.068 119.950 -0.220 0.000 2.565 213 F HA 0.631 5.158 4.527 0.000 0.000 0.313 213 F C -0.064 175.555 175.800 -0.303 0.000 1.091 213 F CA -0.971 56.903 58.000 -0.210 0.000 0.915 213 F CB 2.682 41.572 39.000 -0.183 0.000 1.208 213 F HN 0.403 nan 8.300 nan 0.000 0.453 214 V N 2.568 122.363 119.914 -0.198 0.000 2.680 214 V HA 0.897 5.017 4.120 0.000 0.000 0.309 214 V C -1.037 174.841 176.094 -0.361 0.000 1.052 214 V CA -0.231 61.776 62.300 -0.489 0.000 0.908 214 V CB 1.977 33.394 31.823 -0.677 0.000 1.001 214 V HN 0.899 nan 8.190 nan 0.000 0.431 215 S N 4.619 120.062 115.700 -0.428 0.000 2.570 215 S HA 0.885 5.355 4.470 0.000 0.000 0.270 215 S C -0.506 173.833 174.600 -0.435 0.000 1.149 215 S CA -0.290 57.691 58.200 -0.367 0.000 0.837 215 S CB 1.486 64.535 63.200 -0.251 0.000 1.124 215 S HN 1.703 nan 8.310 nan 0.000 0.465 216 A N 0.502 123.033 122.820 -0.482 0.000 2.340 216 A HA 0.623 4.943 4.320 0.000 0.000 0.268 216 A C 0.384 177.815 177.584 -0.255 0.000 1.100 216 A CA -0.552 51.144 52.037 -0.569 0.000 0.803 216 A CB -0.414 18.081 19.000 -0.842 0.000 1.043 216 A HN 1.008 nan 8.150 nan 0.000 0.488 217 C N 0.750 119.984 119.300 -0.110 0.000 2.480 217 C HA 0.176 4.636 4.460 0.000 0.000 0.358 217 C C 2.232 177.233 174.990 0.018 0.000 1.309 217 C CA 0.101 59.105 59.018 -0.024 0.000 2.465 217 C CB 0.183 27.939 27.740 0.027 0.000 2.379 217 C HN 1.078 nan 8.230 nan 0.000 0.642 218 N N 0.898 119.600 118.700 0.003 0.000 2.513 218 N HA -0.189 4.551 4.740 0.000 0.000 0.187 218 N C 0.461 175.979 175.510 0.013 0.000 1.056 218 N CA 1.334 54.387 53.050 0.005 0.000 0.907 218 N CB -0.301 38.180 38.487 -0.009 0.000 0.954 218 N HN 0.838 nan 8.380 nan 0.000 0.445 219 D N -0.678 119.736 120.400 0.023 0.000 2.358 219 D HA -0.023 4.617 4.640 0.000 0.000 0.224 219 D C -0.492 175.771 176.300 -0.063 0.000 1.123 219 D CA -0.579 53.403 54.000 -0.031 0.000 0.833 219 D CB -0.604 40.169 40.800 -0.046 0.000 0.946 219 D HN 0.250 nan 8.370 nan 0.000 0.505 220 F N 2.172 122.042 119.950 -0.133 0.000 2.408 220 F HA 0.451 4.978 4.527 0.000 0.000 0.344 220 F C 0.104 175.825 175.800 -0.131 0.000 1.112 220 F CA -0.422 57.494 58.000 -0.139 0.000 1.096 220 F CB 1.290 40.240 39.000 -0.083 0.000 1.129 220 F HN -0.019 nan 8.300 nan 0.000 0.486 221 S N 4.975 120.384 115.700 -0.485 0.000 2.579 221 S HA 0.854 5.324 4.470 0.000 0.000 0.272 221 S C -1.120 173.369 174.600 -0.185 0.000 1.141 221 S CA -0.554 57.516 58.200 -0.217 0.000 0.843 221 S CB 1.395 64.507 63.200 -0.147 0.000 1.122 221 S HN 0.964 nan 8.310 nan 0.000 0.468 222 V N -0.871 118.998 119.914 -0.075 0.000 3.001 222 V HA 1.002 5.122 4.120 0.000 0.000 0.314 222 V C -0.621 175.378 176.094 -0.158 0.000 1.099 222 V CA -1.115 61.145 62.300 -0.067 0.000 0.989 222 V CB 1.402 33.029 31.823 -0.327 0.000 1.040 222 V HN 1.450 nan 8.190 nan 0.000 0.434 223 R N 2.168 122.640 120.500 -0.047 0.000 2.762 223 R HA 0.743 5.083 4.340 0.000 0.000 0.271 223 R C -0.820 175.564 176.300 0.141 0.000 1.038 223 R CA -1.027 55.076 56.100 0.005 0.000 0.906 223 R CB 1.292 31.460 30.300 -0.220 0.000 1.259 223 R HN 1.086 nan 8.270 nan 0.000 0.457 224 L N 1.406 122.670 121.223 0.068 0.000 3.389 224 L HA -0.173 4.167 4.340 0.000 0.000 0.644 224 L C -0.804 176.059 176.870 -0.011 0.000 1.039 224 L CA -0.164 54.658 54.840 -0.031 0.000 1.211 224 L CB -0.275 41.637 42.059 -0.246 0.000 1.459 224 L HN 0.657 nan 8.230 nan 0.000 0.785 225 L N 5.674 126.859 121.223 -0.063 0.000 2.514 225 L HA 0.318 4.658 4.340 0.000 0.000 0.280 225 L C 0.662 177.389 176.870 -0.238 0.000 1.223 225 L CA 1.034 55.661 54.840 -0.355 0.000 0.864 225 L CB 0.527 42.426 42.059 -0.266 0.000 1.118 225 L HN 0.615 nan 8.230 nan 0.000 0.494 226 R N 2.079 122.433 120.500 -0.244 0.000 2.734 226 R HA 0.488 4.828 4.340 0.000 0.000 0.271 226 R C -1.413 174.838 176.300 -0.083 0.000 1.021 226 R CA -0.997 55.024 56.100 -0.132 0.000 0.893 226 R CB 0.745 30.976 30.300 -0.115 0.000 1.244 226 R HN 0.455 nan 8.270 nan 0.000 0.464 227 D N 1.241 121.602 120.400 -0.066 0.000 2.382 227 D HA 0.070 4.710 4.640 0.000 0.000 0.245 227 D C -0.313 175.870 176.300 -0.194 0.000 1.120 227 D CA 0.430 54.391 54.000 -0.066 0.000 0.890 227 D CB 1.831 42.610 40.800 -0.034 0.000 1.201 227 D HN 0.413 nan 8.370 nan 0.000 0.433 228 T N -0.461 113.861 114.554 -0.387 0.000 2.868 228 T HA 0.137 4.487 4.350 0.000 0.000 0.292 228 T C 1.418 176.024 174.700 -0.157 0.000 1.028 228 T CA -0.332 61.499 62.100 -0.449 0.000 1.059 228 T CB 0.674 69.023 68.868 -0.865 0.000 0.991 228 T HN 0.447 nan 8.240 nan 0.000 0.531 229 T N -0.134 114.403 114.554 -0.028 0.000 3.086 229 T HA 0.145 4.495 4.350 0.000 0.000 0.250 229 T C 1.228 175.987 174.700 0.099 0.000 1.074 229 T CA 0.310 62.438 62.100 0.047 0.000 0.988 229 T CB -0.361 68.538 68.868 0.053 0.000 0.988 229 T HN 0.793 nan 8.240 nan 0.000 0.530 230 H N -0.098 118.913 119.070 -0.100 0.000 2.547 230 H HA 0.458 5.014 4.556 0.000 0.000 0.266 230 H C -0.320 175.010 175.328 0.004 0.000 0.988 230 H CA -0.121 55.911 56.048 -0.026 0.000 1.147 230 H CB 0.295 30.037 29.762 -0.033 0.000 1.365 230 H HN 0.324 nan 8.280 nan 0.000 0.589 231 I N 1.149 121.770 120.570 0.084 0.000 2.841 231 I HA 0.141 4.311 4.170 0.000 0.000 0.298 231 I C -1.335 174.801 176.117 0.032 0.000 1.304 231 I CA -0.571 60.764 61.300 0.059 0.000 1.019 231 I CB 2.122 40.169 38.000 0.078 0.000 1.282 231 I HN 0.140 nan 8.210 nan 0.000 0.432 232 E N 4.863 125.078 120.200 0.025 0.000 2.449 232 E HA 0.410 4.760 4.350 0.000 0.000 0.278 232 E C -1.631 174.979 176.600 0.016 0.000 0.992 232 E CA -0.932 55.478 56.400 0.016 0.000 0.807 232 E CB 1.817 31.522 29.700 0.008 0.000 1.350 232 E HN 0.494 nan 8.360 nan 0.000 0.462 233 Q N 1.429 121.237 119.800 0.013 0.000 3.300 233 Q HA 0.187 4.527 4.340 0.000 0.000 0.271 233 Q C -1.153 174.852 176.000 0.008 0.000 0.926 233 Q CA -0.698 55.112 55.803 0.011 0.000 0.788 233 Q CB 0.686 29.433 28.738 0.014 0.000 1.385 233 Q HN 0.217 nan 8.270 nan 0.000 0.424 234 K N 1.805 122.209 120.400 0.006 0.000 2.416 234 K HA 0.412 4.732 4.320 0.000 0.000 0.283 234 K C 0.365 176.967 176.600 0.004 0.000 1.037 234 K CA 0.925 57.214 56.287 0.004 0.000 0.995 234 K CB 0.772 33.273 32.500 0.002 0.000 0.938 234 K HN 0.775 nan 8.250 nan 0.000 0.475 235 A N 0.000 122.822 122.820 0.004 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.040 52.037 0.004 0.000 0.836 235 A CB 0.000 19.002 19.000 0.004 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486