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 3omx_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NMNRSMEAHN FLAKKGFNVR SYGTGERVKL PGMAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHM LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVMHME SMESVDNRPV HVLNVDVVDN AEDALMGAFV DATA SEQUENCE ITDMINMMAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.656 176.600 0.094 0.000 0.988 6 K CA 0.000 56.325 56.287 0.064 0.000 0.838 6 K CB 0.000 32.530 32.500 0.050 0.000 1.064 7 L N 1.126 122.427 121.223 0.129 0.000 2.439 7 L HA 0.555 4.896 4.340 0.002 0.000 0.269 7 L C 0.620 177.590 176.870 0.166 0.000 1.179 7 L CA -0.603 54.323 54.840 0.143 0.000 0.828 7 L CB 0.154 42.299 42.059 0.143 0.000 1.106 7 L HN 0.660 nan 8.230 nan 0.000 0.467 8 A N 3.501 126.429 122.820 0.180 0.000 2.292 8 A HA 0.715 5.036 4.320 0.002 0.000 0.319 8 A C -0.330 177.445 177.584 0.318 0.000 1.206 8 A CA -0.455 51.729 52.037 0.245 0.000 0.835 8 A CB 1.401 20.525 19.000 0.207 0.000 1.164 8 A HN 0.504 nan 8.150 nan 0.000 0.505 9 V N 0.995 121.075 119.914 0.277 0.000 2.876 9 V HA 0.818 4.939 4.120 0.002 0.000 0.312 9 V C 0.153 176.178 176.094 -0.116 0.000 1.085 9 V CA -0.260 62.094 62.300 0.090 0.000 0.945 9 V CB 1.964 33.775 31.823 -0.021 0.000 1.017 9 V HN 1.328 nan 8.190 nan 0.000 0.428 10 A N 3.047 125.603 122.820 -0.440 0.000 2.386 10 A HA 0.941 5.262 4.320 0.002 0.000 0.311 10 A C -1.259 176.157 177.584 -0.280 0.000 1.068 10 A CA -0.592 51.099 52.037 -0.578 0.000 0.743 10 A CB 1.954 20.210 19.000 -1.240 0.000 1.258 10 A HN 0.698 nan 8.150 nan 0.000 0.429 11 V N 1.611 121.421 119.914 -0.173 0.000 2.604 11 V HA 0.655 4.776 4.120 0.002 0.000 0.305 11 V C -0.772 175.303 176.094 -0.032 0.000 1.043 11 V CA -0.473 61.763 62.300 -0.107 0.000 0.888 11 V CB 1.773 33.547 31.823 -0.083 0.000 0.995 11 V HN 0.730 nan 8.190 nan 0.000 0.429 12 V N 3.865 123.759 119.914 -0.033 0.000 2.612 12 V HA 0.508 4.629 4.120 0.002 0.000 0.301 12 V C 0.021 176.122 176.094 0.010 0.000 1.059 12 V CA -0.486 61.812 62.300 -0.003 0.000 0.886 12 V CB 1.514 33.241 31.823 -0.159 0.000 1.007 12 V HN 1.191 nan 8.190 nan 0.000 0.426 13 C N 2.254 121.592 119.300 0.063 0.000 3.590 13 C HA 0.727 5.189 4.460 0.002 0.000 0.338 13 C C 2.011 177.067 174.990 0.110 0.000 3.308 13 C CA 0.446 59.508 59.018 0.074 0.000 1.716 13 C CB 1.247 29.037 27.740 0.082 0.000 3.622 13 C HN 0.719 nan 8.230 nan 0.000 0.515 14 S N -0.248 115.531 115.700 0.133 0.000 2.427 14 S HA 0.064 4.536 4.470 0.002 0.000 0.224 14 S C 1.768 176.551 174.600 0.306 0.000 1.047 14 S CA 1.556 59.862 58.200 0.176 0.000 0.953 14 S CB -0.359 62.923 63.200 0.137 0.000 0.824 14 S HN 0.803 nan 8.310 nan 0.000 0.502 15 S N 1.157 117.023 115.700 0.277 0.000 2.505 15 S HA 0.258 4.729 4.470 0.002 0.000 0.216 15 S C 0.444 175.280 174.600 0.393 0.000 1.018 15 S CA 0.071 58.458 58.200 0.313 0.000 0.911 15 S CB 0.025 63.321 63.200 0.160 0.000 0.818 15 S HN 0.620 nan 8.310 nan 0.000 0.497 16 N N 0.300 119.193 118.700 0.322 0.000 2.780 16 N HA -0.142 4.599 4.740 0.002 0.000 0.248 16 N C 0.338 176.029 175.510 0.302 0.000 1.102 16 N CA 0.638 53.868 53.050 0.300 0.000 0.697 16 N CB -1.272 37.438 38.487 0.371 0.000 1.028 16 N HN 0.288 nan 8.380 nan 0.000 0.554 17 M N -1.503 118.231 119.600 0.224 0.000 2.777 17 M HA 0.186 4.667 4.480 0.002 0.000 0.244 17 M C 1.669 178.024 176.300 0.093 0.000 1.457 17 M CA 0.496 55.908 55.300 0.187 0.000 1.174 17 M CB -0.501 32.197 32.600 0.164 0.000 1.321 17 M HN 0.408 nan 8.290 nan 0.000 0.546 18 N N 0.214 118.968 118.700 0.091 0.000 2.830 18 N HA 0.064 4.805 4.740 0.002 0.000 0.232 18 N C 1.682 177.226 175.510 0.056 0.000 1.062 18 N CA -0.049 53.039 53.050 0.064 0.000 1.204 18 N CB 0.787 39.312 38.487 0.063 0.000 1.589 18 N HN 0.023 nan 8.380 nan 0.000 0.604 19 R N 0.837 121.370 120.500 0.055 0.000 2.081 19 R HA -0.050 4.292 4.340 0.002 0.000 0.235 19 R C 2.503 178.826 176.300 0.039 0.000 1.131 19 R CA 1.917 58.040 56.100 0.038 0.000 0.960 19 R CB -0.241 30.078 30.300 0.031 0.000 0.856 19 R HN 0.402 nan 8.270 nan 0.000 0.436 20 S N 0.102 115.837 115.700 0.059 0.000 2.406 20 S HA -0.065 4.407 4.470 0.002 0.000 0.228 20 S C 1.974 176.630 174.600 0.093 0.000 1.020 20 S CA 0.817 59.055 58.200 0.064 0.000 0.965 20 S CB 0.022 63.272 63.200 0.082 0.000 0.798 20 S HN 0.096 nan 8.310 nan 0.000 0.488 21 M N 1.097 120.745 119.600 0.081 0.000 2.288 21 M HA 0.180 4.661 4.480 0.002 0.000 0.266 21 M C 2.281 178.612 176.300 0.052 0.000 1.072 21 M CA 1.253 56.584 55.300 0.052 0.000 1.132 21 M CB -1.178 31.401 32.600 -0.036 0.000 1.386 21 M HN 0.383 nan 8.290 nan 0.000 0.432 22 E N 0.799 121.031 120.200 0.053 0.000 2.110 22 E HA -0.090 4.261 4.350 0.002 0.000 0.193 22 E C 1.912 178.574 176.600 0.104 0.000 0.988 22 E CA 1.785 58.230 56.400 0.075 0.000 0.804 22 E CB -0.031 29.699 29.700 0.051 0.000 0.745 22 E HN 0.400 nan 8.360 nan 0.000 0.458 23 A N -0.018 122.838 122.820 0.060 0.000 1.930 23 A HA -0.166 4.156 4.320 0.002 0.000 0.215 23 A C 2.139 179.801 177.584 0.130 0.000 1.176 23 A CA 1.419 53.475 52.037 0.032 0.000 0.632 23 A CB -0.851 18.128 19.000 -0.035 0.000 0.819 23 A HN 0.423 nan 8.150 nan 0.000 0.445 24 H N 1.095 120.179 119.070 0.022 0.000 2.265 24 H HA -0.203 4.354 4.556 0.002 0.000 0.293 24 H C 2.100 177.461 175.328 0.055 0.000 1.089 24 H CA 2.044 58.106 56.048 0.024 0.000 1.244 24 H CB -0.490 29.270 29.762 -0.004 0.000 1.355 24 H HN 0.592 nan 8.280 nan 0.000 0.485 25 N N -0.377 118.475 118.700 0.253 0.000 2.036 25 N HA -0.199 4.542 4.740 0.002 0.000 0.195 25 N C 2.157 177.745 175.510 0.129 0.000 1.037 25 N CA 1.549 54.679 53.050 0.133 0.000 0.855 25 N CB -0.475 38.049 38.487 0.061 0.000 1.033 25 N HN 0.232 nan 8.380 nan 0.000 0.423 26 F N 1.481 121.426 119.950 -0.007 0.000 2.134 26 F HA -0.026 4.502 4.527 0.002 0.000 0.299 26 F C 2.357 178.162 175.800 0.008 0.000 1.097 26 F CA 0.888 58.857 58.000 -0.050 0.000 1.264 26 F CB -0.251 38.673 39.000 -0.126 0.000 1.001 26 F HN 0.030 nan 8.300 nan 0.000 0.479 27 L N -0.965 120.451 121.223 0.322 0.000 2.141 27 L HA -0.173 4.168 4.340 0.002 0.000 0.209 27 L C 2.551 179.597 176.870 0.292 0.000 1.094 27 L CA 1.064 56.071 54.840 0.277 0.000 0.763 27 L CB -0.799 41.320 42.059 0.100 0.000 0.908 27 L HN 0.163 nan 8.230 nan 0.000 0.437 28 A N -0.242 122.694 122.820 0.194 0.000 1.898 28 A HA -0.129 4.192 4.320 0.002 0.000 0.214 28 A C 2.247 179.870 177.584 0.065 0.000 1.183 28 A CA 0.970 53.096 52.037 0.148 0.000 0.622 28 A CB -0.223 18.885 19.000 0.180 0.000 0.824 28 A HN 0.241 nan 8.150 nan 0.000 0.444 29 K N 0.063 120.470 120.400 0.012 0.000 2.218 29 K HA -0.112 4.209 4.320 0.002 0.000 0.205 29 K C 0.829 177.386 176.600 -0.071 0.000 1.046 29 K CA 1.101 57.344 56.287 -0.073 0.000 0.933 29 K CB -0.068 32.328 32.500 -0.172 0.000 0.728 29 K HN 0.225 nan 8.250 nan 0.000 0.454 30 K N -0.265 120.137 120.400 0.003 0.000 2.437 30 K HA 0.063 4.384 4.320 0.002 0.000 0.198 30 K C 0.920 177.430 176.600 -0.149 0.000 1.024 30 K CA 0.615 56.904 56.287 0.004 0.000 1.148 30 K CB 0.941 33.578 32.500 0.227 0.000 0.860 30 K HN 0.409 nan 8.250 nan 0.000 0.515 31 G N 1.120 109.846 108.800 -0.123 0.000 2.176 31 G HA2 -0.251 3.710 3.960 0.002 0.000 0.232 31 G HA3 -0.251 3.710 3.960 0.002 0.000 0.232 31 G C 0.024 174.753 174.900 -0.286 0.000 0.986 31 G CA -0.416 44.542 45.100 -0.237 0.000 0.643 31 G HN 0.213 nan 8.290 nan 0.000 0.522 32 F N 1.022 120.980 119.950 0.014 0.000 2.410 32 F HA 0.515 5.043 4.527 0.002 0.000 0.334 32 F C 0.849 176.659 175.800 0.018 0.000 1.134 32 F CA -0.812 57.198 58.000 0.017 0.000 1.227 32 F CB 0.623 39.632 39.000 0.014 0.000 1.194 32 F HN 0.030 nan 8.300 nan 0.000 0.571 33 N N 2.156 120.981 118.700 0.208 0.000 2.415 33 N HA 0.260 5.001 4.740 0.002 0.000 0.250 33 N C -1.433 174.160 175.510 0.137 0.000 1.127 33 N CA 0.070 53.206 53.050 0.143 0.000 0.945 33 N CB 0.613 39.179 38.487 0.132 0.000 1.196 33 N HN 0.485 nan 8.380 nan 0.000 0.499 34 V N 4.485 124.431 119.914 0.054 0.000 2.841 34 V HA 0.662 4.783 4.120 0.002 0.000 0.310 34 V C -1.056 174.879 176.094 -0.264 0.000 1.090 34 V CA -0.760 61.486 62.300 -0.089 0.000 0.930 34 V CB 1.648 33.370 31.823 -0.169 0.000 1.014 34 V HN 0.680 nan 8.190 nan 0.000 0.425 35 R N 3.350 123.715 120.500 -0.225 0.000 2.837 35 R HA 0.838 5.179 4.340 0.002 0.000 0.271 35 R C -1.105 174.998 176.300 -0.329 0.000 0.993 35 R CA -0.541 55.431 56.100 -0.214 0.000 0.931 35 R CB 2.312 32.733 30.300 0.202 0.000 1.206 35 R HN 0.875 nan 8.270 nan 0.000 0.474 36 S N 0.299 115.803 115.700 -0.326 0.000 2.599 36 S HA 0.757 5.229 4.470 0.002 0.000 0.287 36 S C -1.275 172.991 174.600 -0.556 0.000 1.105 36 S CA -0.713 57.357 58.200 -0.216 0.000 0.899 36 S CB 1.396 64.665 63.200 0.115 0.000 1.100 36 S HN 0.558 nan 8.310 nan 0.000 0.482 37 Y N -0.867 119.492 120.300 0.098 0.000 2.705 37 Y HA 0.748 5.300 4.550 0.002 0.000 0.332 37 Y C 0.382 176.318 175.900 0.061 0.000 1.221 37 Y CA -0.816 57.334 58.100 0.083 0.000 1.059 37 Y CB 1.720 40.266 38.460 0.144 0.000 1.298 37 Y HN 1.110 nan 8.280 nan 0.000 0.459 38 G N -0.752 108.142 108.800 0.156 0.000 2.542 38 G HA2 0.496 4.457 3.960 0.002 0.000 0.311 38 G HA3 0.496 4.457 3.960 0.002 0.000 0.311 38 G C -0.119 174.765 174.900 -0.027 0.000 1.298 38 G CA -0.466 44.716 45.100 0.137 0.000 0.973 38 G HN 0.724 nan 8.290 nan 0.000 0.487 39 T N -1.015 113.595 114.554 0.094 0.000 3.044 39 T HA 0.349 4.700 4.350 0.002 0.000 0.260 39 T C 1.307 176.092 174.700 0.142 0.000 1.019 39 T CA 0.536 62.676 62.100 0.067 0.000 0.921 39 T CB 0.458 69.356 68.868 0.049 0.000 1.053 39 T HN 0.776 nan 8.240 nan 0.000 0.533 40 G N 1.066 110.034 108.800 0.280 0.000 2.631 40 G HA2 0.291 4.252 3.960 0.002 0.000 0.271 40 G HA3 0.291 4.252 3.960 0.002 0.000 0.271 40 G C 0.653 175.798 174.900 0.409 0.000 1.302 40 G CA -0.414 44.872 45.100 0.311 0.000 1.002 40 G HN 0.223 nan 8.290 nan 0.000 0.519 41 E N -0.317 120.059 120.200 0.293 0.000 2.170 41 E HA 0.070 4.421 4.350 0.002 0.000 0.191 41 E C 0.995 177.795 176.600 0.332 0.000 0.981 41 E CA 0.716 57.274 56.400 0.264 0.000 0.830 41 E CB 0.387 30.171 29.700 0.140 0.000 0.775 41 E HN 0.290 nan 8.360 nan 0.000 0.470 42 R N -0.862 119.733 120.500 0.158 0.000 2.831 42 R HA 0.413 4.754 4.340 0.002 0.000 0.266 42 R C -1.226 174.818 176.300 -0.425 0.000 1.051 42 R CA -0.633 55.346 56.100 -0.202 0.000 0.943 42 R CB 1.993 32.234 30.300 -0.097 0.000 1.228 42 R HN -0.199 nan 8.270 nan 0.000 0.467 43 V N 2.259 121.830 119.914 -0.572 0.000 2.407 43 V HA 0.404 4.526 4.120 0.002 0.000 0.278 43 V C -0.558 175.494 176.094 -0.068 0.000 1.037 43 V CA -0.359 61.724 62.300 -0.362 0.000 0.900 43 V CB 1.011 32.604 31.823 -0.383 0.000 0.983 43 V HN 0.703 nan 8.190 nan 0.000 0.459 44 K N 5.026 125.431 120.400 0.008 0.000 2.385 44 K HA 0.901 5.222 4.320 0.002 0.000 0.248 44 K C -1.755 174.904 176.600 0.098 0.000 0.955 44 K CA -0.706 55.616 56.287 0.058 0.000 0.816 44 K CB 2.008 34.527 32.500 0.031 0.000 1.250 44 K HN 0.303 nan 8.250 nan 0.000 0.434 45 L N 1.977 123.275 121.223 0.125 0.000 2.445 45 L HA 0.612 4.953 4.340 0.002 0.000 0.262 45 L C -2.613 174.350 176.870 0.155 0.000 0.974 45 L CA -1.636 53.288 54.840 0.141 0.000 0.822 45 L CB 2.155 44.308 42.059 0.156 0.000 1.339 45 L HN 0.733 nan 8.230 nan 0.000 0.409 46 P HA 0.567 nan 4.420 nan 0.000 0.284 46 P C -0.649 176.856 177.300 0.340 0.000 1.258 46 P CA -0.599 62.617 63.100 0.192 0.000 0.824 46 P CB 1.520 33.309 31.700 0.148 0.000 1.038 47 G N 1.879 110.852 108.800 0.287 0.000 2.378 47 G HA2 0.518 4.479 3.960 0.002 0.000 0.291 47 G HA3 0.518 4.479 3.960 0.002 0.000 0.291 47 G C -1.029 173.850 174.900 -0.034 0.000 1.421 47 G CA -0.614 44.682 45.100 0.328 0.000 1.154 47 G HN 0.412 nan 8.290 nan 0.000 0.590 48 M N -0.056 119.477 119.600 -0.111 0.000 4.045 48 M HA -0.116 4.365 4.480 0.002 0.000 0.157 48 M C 0.514 176.781 176.300 -0.055 0.000 1.532 48 M CA 1.120 56.319 55.300 -0.169 0.000 1.096 48 M CB -0.539 31.883 32.600 -0.296 0.000 1.346 48 M HN 1.321 nan 8.290 nan 0.000 0.192 49 A N 3.590 126.357 122.820 -0.088 0.000 2.965 49 A HA 0.639 4.960 4.320 0.002 0.000 0.304 49 A C -0.030 177.350 177.584 -0.340 0.000 1.214 49 A CA -0.294 51.663 52.037 -0.133 0.000 0.977 49 A CB -0.349 18.599 19.000 -0.087 0.000 1.127 49 A HN 0.674 nan 8.150 nan 0.000 0.572 50 F N -0.247 119.707 119.950 0.007 0.000 2.735 50 F HA 0.289 4.817 4.527 0.002 0.000 0.304 50 F C -0.181 175.616 175.800 -0.005 0.000 1.119 50 F CA -1.006 56.995 58.000 0.002 0.000 1.280 50 F CB 0.370 39.368 39.000 -0.004 0.000 0.994 50 F HN 0.138 nan 8.300 nan 0.000 0.520 51 D N 0.283 120.751 120.400 0.114 0.000 2.268 51 D HA 0.219 4.860 4.640 0.002 0.000 0.249 51 D C 0.142 176.477 176.300 0.058 0.000 1.008 51 D CA -0.417 53.624 54.000 0.069 0.000 0.939 51 D CB 1.215 42.030 40.800 0.024 0.000 1.170 51 D HN -0.295 nan 8.370 nan 0.000 0.468 52 K N 2.133 122.557 120.400 0.040 0.000 2.412 52 K HA 0.218 4.540 4.320 0.002 0.000 0.281 52 K C -1.938 174.677 176.600 0.025 0.000 1.027 52 K CA -1.054 55.249 56.287 0.027 0.000 0.989 52 K CB 0.357 32.862 32.500 0.008 0.000 0.935 52 K HN 0.340 nan 8.250 nan 0.000 0.475 53 P HA 0.196 nan 4.420 nan 0.000 0.302 53 P C -0.900 176.395 177.300 -0.009 0.000 1.307 53 P CA -0.571 62.556 63.100 0.044 0.000 0.754 53 P CB 0.575 32.308 31.700 0.055 0.000 1.298 54 N N -1.451 117.246 118.700 -0.005 0.000 2.456 54 N HA 0.478 5.219 4.740 0.002 0.000 0.288 54 N C -0.993 174.367 175.510 -0.250 0.000 1.059 54 N CA -0.645 52.316 53.050 -0.148 0.000 0.946 54 N CB 1.280 39.749 38.487 -0.030 0.000 1.150 54 N HN 0.062 nan 8.380 nan 0.000 0.479 55 V N 2.126 121.689 119.914 -0.584 0.000 2.789 55 V HA 0.541 4.663 4.120 0.002 0.000 0.311 55 V C -1.341 174.343 176.094 -0.683 0.000 1.073 55 V CA -0.678 61.372 62.300 -0.417 0.000 0.921 55 V CB 1.061 32.752 31.823 -0.219 0.000 1.009 55 V HN 0.598 nan 8.190 nan 0.000 0.426 56 Y N 0.547 120.761 120.300 -0.143 0.000 2.552 56 Y HA 0.478 5.029 4.550 0.002 0.000 0.337 56 Y C 0.063 175.834 175.900 -0.215 0.000 1.094 56 Y CA -1.106 56.905 58.100 -0.148 0.000 1.028 56 Y CB 1.345 39.715 38.460 -0.150 0.000 1.321 56 Y HN 0.496 nan 8.280 nan 0.000 0.456 57 E N 1.496 121.691 120.200 -0.009 0.000 2.398 57 E HA 0.122 4.473 4.350 0.002 0.000 0.263 57 E C -0.790 175.744 176.600 -0.110 0.000 1.046 57 E CA -0.183 56.184 56.400 -0.055 0.000 0.908 57 E CB 0.589 30.302 29.700 0.021 0.000 0.963 57 E HN 0.422 nan 8.360 nan 0.000 0.431 58 F N 0.535 120.505 119.950 0.033 0.000 2.607 58 F HA 0.166 4.694 4.527 0.002 0.000 0.374 58 F C 1.748 177.538 175.800 -0.016 0.000 1.104 58 F CA 1.901 59.904 58.000 0.005 0.000 1.296 58 F CB 0.336 39.356 39.000 0.034 0.000 1.085 58 F HN 0.681 nan 8.300 nan 0.000 0.584 59 G N 1.447 110.310 108.800 0.105 0.000 2.253 59 G HA2 -0.236 3.725 3.960 0.002 0.000 0.209 59 G HA3 -0.236 3.725 3.960 0.002 0.000 0.209 59 G C 0.329 175.213 174.900 -0.026 0.000 0.997 59 G CA -0.200 44.927 45.100 0.044 0.000 0.640 59 G HN 0.703 nan 8.290 nan 0.000 0.496 60 T N 3.053 117.574 114.554 -0.054 0.000 2.934 60 T HA 0.356 4.708 4.350 0.002 0.000 0.306 60 T C 0.643 175.224 174.700 -0.197 0.000 1.042 60 T CA 0.455 62.498 62.100 -0.095 0.000 1.145 60 T CB 0.830 69.645 68.868 -0.088 0.000 0.982 60 T HN 0.378 nan 8.240 nan 0.000 0.544 61 K N 2.517 122.826 120.400 -0.150 0.000 2.326 61 K HA 0.099 4.420 4.320 0.002 0.000 0.275 61 K C 0.612 177.099 176.600 -0.188 0.000 1.018 61 K CA -0.298 55.893 56.287 -0.161 0.000 0.962 61 K CB 0.442 32.906 32.500 -0.061 0.000 0.953 61 K HN 0.543 nan 8.250 nan 0.000 0.475 62 Y N 1.253 121.508 120.300 -0.076 0.000 2.114 62 Y HA -0.308 4.244 4.550 0.002 0.000 0.282 62 Y C 2.448 178.307 175.900 -0.069 0.000 1.165 62 Y CA 1.693 59.740 58.100 -0.087 0.000 1.148 62 Y CB -0.293 38.126 38.460 -0.068 0.000 0.972 62 Y HN 0.763 nan 8.280 nan 0.000 0.504 63 E N 0.304 120.559 120.200 0.092 0.000 2.070 63 E HA -0.275 4.076 4.350 0.002 0.000 0.197 63 E C 1.365 177.980 176.600 0.024 0.000 1.004 63 E CA 1.858 58.260 56.400 0.004 0.000 0.805 63 E CB -0.110 29.570 29.700 -0.034 0.000 0.744 63 E HN 0.438 nan 8.360 nan 0.000 0.451 64 D N 0.091 120.489 120.400 -0.003 0.000 2.183 64 D HA -0.078 4.563 4.640 0.002 0.000 0.203 64 D C 2.009 178.295 176.300 -0.022 0.000 0.969 64 D CA 0.663 54.663 54.000 -0.000 0.000 0.842 64 D CB -0.117 40.673 40.800 -0.016 0.000 0.957 64 D HN 0.309 nan 8.370 nan 0.000 0.484 65 I N 0.012 120.505 120.570 -0.128 0.000 2.202 65 I HA -0.292 3.879 4.170 0.002 0.000 0.242 65 I C 2.237 178.296 176.117 -0.096 0.000 1.091 65 I CA 0.837 61.939 61.300 -0.331 0.000 1.368 65 I CB -0.222 37.412 38.000 -0.609 0.000 1.058 65 I HN -0.019 nan 8.210 nan 0.000 0.410 66 Y N 1.628 121.853 120.300 -0.125 0.000 2.193 66 Y HA -0.300 4.251 4.550 0.002 0.000 0.285 66 Y C 2.698 178.570 175.900 -0.046 0.000 1.166 66 Y CA 1.720 59.777 58.100 -0.072 0.000 1.181 66 Y CB -0.306 38.131 38.460 -0.039 0.000 0.976 66 Y HN -0.016 nan 8.280 nan 0.000 0.520 67 R N -0.090 120.571 120.500 0.268 0.000 2.062 67 R HA -0.142 4.199 4.340 0.002 0.000 0.229 67 R C 2.004 178.363 176.300 0.099 0.000 1.128 67 R CA 1.621 57.856 56.100 0.225 0.000 0.960 67 R CB -0.523 29.860 30.300 0.138 0.000 0.855 67 R HN 0.444 nan 8.270 nan 0.000 0.432 68 D N -0.351 120.089 120.400 0.065 0.000 2.190 68 D HA -0.181 4.460 4.640 0.002 0.000 0.200 68 D C 1.455 177.762 176.300 0.012 0.000 0.992 68 D CA 0.973 55.011 54.000 0.062 0.000 0.854 68 D CB 0.195 41.079 40.800 0.141 0.000 0.936 68 D HN 0.104 nan 8.370 nan 0.000 0.462 69 L N 0.306 121.478 121.223 -0.084 0.000 2.221 69 L HA 0.111 4.453 4.340 0.002 0.000 0.202 69 L C 2.187 179.020 176.870 -0.061 0.000 1.074 69 L CA 1.170 55.870 54.840 -0.233 0.000 0.795 69 L CB -0.976 40.763 42.059 -0.534 0.000 0.960 69 L HN 0.180 nan 8.230 nan 0.000 0.458 70 E N -0.362 119.777 120.200 -0.102 0.000 2.153 70 E HA -0.200 4.151 4.350 0.002 0.000 0.194 70 E C 1.784 178.417 176.600 0.055 0.000 0.988 70 E CA 1.427 57.805 56.400 -0.035 0.000 0.811 70 E CB -0.008 29.638 29.700 -0.091 0.000 0.746 70 E HN 0.463 nan 8.360 nan 0.000 0.466 71 S N -0.758 114.976 115.700 0.057 0.000 2.603 71 S HA 0.098 4.569 4.470 0.002 0.000 0.220 71 S C 1.533 176.178 174.600 0.076 0.000 0.967 71 S CA 0.052 58.291 58.200 0.066 0.000 0.920 71 S CB 0.220 63.455 63.200 0.059 0.000 0.773 71 S HN 0.181 nan 8.310 nan 0.000 0.529 72 K N 0.440 120.902 120.400 0.104 0.000 2.308 72 K HA 0.170 4.491 4.320 0.002 0.000 0.197 72 K C -0.316 176.394 176.600 0.184 0.000 1.049 72 K CA 0.546 56.916 56.287 0.139 0.000 0.991 72 K CB 0.390 32.988 32.500 0.164 0.000 0.836 72 K HN 0.226 nan 8.250 nan 0.000 0.500 73 D N 0.089 120.632 120.400 0.238 0.000 3.222 73 D HA -0.031 4.610 4.640 0.002 0.000 0.198 73 D C 0.143 176.589 176.300 0.242 0.000 1.360 73 D CA 0.055 54.176 54.000 0.202 0.000 1.388 73 D CB -0.016 40.887 40.800 0.172 0.000 1.213 73 D HN -0.109 nan 8.370 nan 0.000 0.717 74 K N 0.524 121.016 120.400 0.154 0.000 2.077 74 K HA -0.243 4.078 4.320 0.002 0.000 0.213 74 K C 1.362 178.015 176.600 0.089 0.000 1.051 74 K CA 1.337 57.687 56.287 0.106 0.000 0.929 74 K CB 0.312 32.851 32.500 0.065 0.000 0.715 74 K HN 0.121 nan 8.250 nan 0.000 0.451 75 E N -0.127 120.119 120.200 0.077 0.000 2.150 75 E HA -0.155 4.196 4.350 0.002 0.000 0.193 75 E C 1.688 178.289 176.600 0.001 0.000 0.985 75 E CA 0.815 57.239 56.400 0.039 0.000 0.814 75 E CB -0.260 29.466 29.700 0.044 0.000 0.752 75 E HN 0.370 nan 8.360 nan 0.000 0.466 76 F N -0.232 119.636 119.950 -0.136 0.000 2.163 76 F HA -0.188 4.339 4.527 0.001 0.000 0.297 76 F C 1.629 177.217 175.800 -0.353 0.000 1.094 76 F CA 1.190 59.013 58.000 -0.295 0.000 1.290 76 F CB -0.234 38.485 39.000 -0.468 0.000 1.017 76 F HN -0.007 nan 8.300 nan 0.000 0.483 77 Y N -0.487 119.816 120.300 0.004 0.000 2.546 77 Y HA 0.009 4.560 4.550 0.002 0.000 0.287 77 Y C 2.621 178.434 175.900 -0.144 0.000 1.158 77 Y CA 1.026 59.071 58.100 -0.091 0.000 1.307 77 Y CB -0.865 37.593 38.460 -0.004 0.000 1.036 77 Y HN 0.183 nan 8.280 nan 0.000 0.532 78 T N -2.371 112.162 114.554 -0.035 0.000 3.031 78 T HA -0.082 4.269 4.350 0.002 0.000 0.254 78 T C 1.771 176.410 174.700 -0.101 0.000 1.060 78 T CA 0.869 62.944 62.100 -0.041 0.000 1.135 78 T CB 0.109 68.972 68.868 -0.009 0.000 0.896 78 T HN 0.150 nan 8.240 nan 0.000 0.472 79 Q N 2.205 121.891 119.800 -0.189 0.000 2.084 79 Q HA -0.034 4.307 4.340 0.002 0.000 0.202 79 Q C 1.900 177.748 176.000 -0.254 0.000 0.978 79 Q CA 1.825 57.496 55.803 -0.221 0.000 0.844 79 Q CB -0.234 28.344 28.738 -0.267 0.000 0.898 79 Q HN 0.797 nan 8.270 nan 0.000 0.426 80 N N -1.097 117.378 118.700 -0.376 0.000 2.370 80 N HA 0.056 4.797 4.740 0.002 0.000 0.198 80 N C 0.576 176.012 175.510 -0.124 0.000 1.156 80 N CA 0.851 53.726 53.050 -0.293 0.000 0.839 80 N CB 0.139 38.360 38.487 -0.444 0.000 0.989 80 N HN 0.258 nan 8.380 nan 0.000 0.468 81 G N 0.433 109.183 108.800 -0.083 0.000 2.168 81 G HA2 -0.291 3.671 3.960 0.002 0.000 0.257 81 G HA3 -0.291 3.671 3.960 0.002 0.000 0.257 81 G C 0.662 175.600 174.900 0.063 0.000 0.997 81 G CA 0.639 45.736 45.100 -0.005 0.000 0.708 81 G HN 0.420 nan 8.290 nan 0.000 0.520 82 L N -0.725 120.536 121.223 0.063 0.000 2.240 82 L HA 0.164 4.505 4.340 0.002 0.000 0.211 82 L C 2.951 179.843 176.870 0.036 0.000 1.106 82 L CA 0.635 55.521 54.840 0.076 0.000 0.793 82 L CB -0.352 41.775 42.059 0.112 0.000 0.927 82 L HN 0.329 nan 8.230 nan 0.000 0.446 83 L N -0.856 120.362 121.223 -0.009 0.000 2.027 83 L HA -0.241 4.100 4.340 0.002 0.000 0.206 83 L C 2.751 179.680 176.870 0.097 0.000 1.074 83 L CA 1.206 55.959 54.840 -0.146 0.000 0.745 83 L CB -0.858 41.023 42.059 -0.296 0.000 0.898 83 L HN 0.394 nan 8.230 nan 0.000 0.433 84 H N 0.622 119.718 119.070 0.043 0.000 2.251 84 H HA -0.309 4.248 4.556 0.002 0.000 0.294 84 H C 2.324 177.678 175.328 0.042 0.000 1.078 84 H CA 2.654 58.736 56.048 0.057 0.000 1.246 84 H CB -0.310 29.465 29.762 0.022 0.000 1.358 84 H HN 0.236 nan 8.280 nan 0.000 0.488 85 M N 0.149 119.848 119.600 0.165 0.000 2.124 85 M HA -0.259 4.222 4.480 0.002 0.000 0.253 85 M C 2.384 178.648 176.300 -0.060 0.000 1.077 85 M CA 2.081 57.419 55.300 0.064 0.000 1.085 85 M CB -0.136 32.514 32.600 0.084 0.000 1.320 85 M HN 0.314 nan 8.290 nan 0.000 0.404 86 L N -0.444 120.785 121.223 0.010 0.000 2.068 86 L HA -0.185 4.156 4.340 0.002 0.000 0.204 86 L C 2.122 178.978 176.870 -0.023 0.000 1.076 86 L CA 1.508 56.364 54.840 0.026 0.000 0.753 86 L CB -0.789 41.379 42.059 0.182 0.000 0.910 86 L HN 0.328 nan 8.230 nan 0.000 0.439 87 D N 0.130 120.570 120.400 0.066 0.000 2.192 87 D HA -0.297 4.344 4.640 0.002 0.000 0.189 87 D C 2.351 178.522 176.300 -0.216 0.000 1.007 87 D CA 1.501 55.438 54.000 -0.106 0.000 0.859 87 D CB -0.029 40.724 40.800 -0.078 0.000 0.936 87 D HN -0.015 nan 8.370 nan 0.000 0.447 88 R N 0.009 120.339 120.500 -0.285 0.000 2.115 88 R HA -0.092 4.249 4.340 0.002 0.000 0.230 88 R C 1.525 177.649 176.300 -0.294 0.000 1.111 88 R CA 1.146 57.080 56.100 -0.277 0.000 0.976 88 R CB -0.382 29.759 30.300 -0.265 0.000 0.870 88 R HN 0.272 nan 8.270 nan 0.000 0.445 89 N N 0.714 119.169 118.700 -0.408 0.000 2.171 89 N HA -0.105 4.636 4.740 0.002 0.000 0.184 89 N C 1.743 176.889 175.510 -0.607 0.000 1.021 89 N CA 0.679 53.302 53.050 -0.711 0.000 0.854 89 N CB -0.454 37.219 38.487 -1.356 0.000 0.994 89 N HN 0.194 nan 8.380 nan 0.000 0.426 90 R N 1.020 121.292 120.500 -0.380 0.000 2.174 90 R HA -0.093 4.248 4.340 0.002 0.000 0.253 90 R C 1.379 177.615 176.300 -0.108 0.000 1.165 90 R CA 1.436 57.468 56.100 -0.113 0.000 0.984 90 R CB 0.034 30.257 30.300 -0.128 0.000 0.873 90 R HN 0.259 nan 8.270 nan 0.000 0.456 91 R N -0.929 119.476 120.500 -0.158 0.000 2.297 91 R HA 0.108 4.449 4.340 0.002 0.000 0.197 91 R C 1.642 177.866 176.300 -0.128 0.000 0.943 91 R CA 0.440 56.463 56.100 -0.127 0.000 1.038 91 R CB 0.335 30.556 30.300 -0.131 0.000 0.957 91 R HN 0.293 nan 8.270 nan 0.000 0.484 92 I N 0.198 120.664 120.570 -0.173 0.000 3.616 92 I HA 0.026 4.198 4.170 0.002 0.000 0.296 92 I C 0.225 176.264 176.117 -0.129 0.000 1.226 92 I CA 0.385 61.565 61.300 -0.201 0.000 1.394 92 I CB 0.560 38.337 38.000 -0.371 0.000 1.171 92 I HN -0.026 nan 8.210 nan 0.000 0.442 93 K N -0.635 119.730 120.400 -0.058 0.000 2.660 93 K HA 0.261 4.582 4.320 0.002 0.000 0.285 93 K C -0.315 176.380 176.600 0.158 0.000 0.997 93 K CA -0.754 55.561 56.287 0.048 0.000 0.861 93 K CB 1.738 34.273 32.500 0.059 0.000 1.469 93 K HN -0.323 nan 8.250 nan 0.000 0.395 94 K N -0.049 120.418 120.400 0.110 0.000 2.057 94 K HA -0.045 4.276 4.320 0.002 0.000 0.207 94 K C 0.087 176.725 176.600 0.064 0.000 1.049 94 K CA 2.004 58.346 56.287 0.092 0.000 0.931 94 K CB -0.120 32.398 32.500 0.031 0.000 0.714 94 K HN 0.692 nan 8.250 nan 0.000 0.440 95 C N -2.146 117.130 119.300 -0.040 0.000 3.285 95 C HA 0.536 4.997 4.460 0.002 0.000 0.325 95 C C -2.985 171.751 174.990 -0.424 0.000 1.304 95 C CA -2.572 56.170 59.018 -0.460 0.000 1.319 95 C CB 1.406 29.011 27.740 -0.225 0.000 1.640 95 C HN 0.037 nan 8.230 nan 0.000 0.477 96 P HA 0.316 nan 4.420 nan 0.000 0.268 96 P C -0.523 176.928 177.300 0.252 0.000 1.204 96 P CA 0.860 63.957 63.100 -0.006 0.000 0.768 96 P CB 0.384 32.125 31.700 0.069 0.000 0.842 97 E N 1.520 121.852 120.200 0.219 0.000 2.221 97 E HA 0.491 4.842 4.350 0.002 0.000 0.268 97 E C -0.228 176.319 176.600 -0.089 0.000 0.933 97 E CA -1.006 55.477 56.400 0.139 0.000 0.809 97 E CB 2.047 31.803 29.700 0.093 0.000 1.190 97 E HN 0.291 nan 8.360 nan 0.000 0.406 98 R N 2.203 122.545 120.500 -0.264 0.000 2.445 98 R HA 0.192 4.533 4.340 0.002 0.000 0.308 98 R C -0.077 176.045 176.300 -0.296 0.000 0.961 98 R CA -0.371 55.306 56.100 -0.705 0.000 0.862 98 R CB 0.531 30.125 30.300 -1.175 0.000 1.144 98 R HN 0.651 nan 8.270 nan 0.000 0.447 99 F N 3.394 123.129 119.950 -0.357 0.000 2.186 99 F HA -0.078 4.450 4.527 0.002 0.000 0.299 99 F C 1.271 176.758 175.800 -0.522 0.000 1.090 99 F CA 1.510 59.224 58.000 -0.476 0.000 1.307 99 F CB 0.360 39.161 39.000 -0.332 0.000 1.019 99 F HN 0.676 nan 8.300 nan 0.000 0.489 100 Q N 0.104 119.536 119.800 -0.613 0.000 2.364 100 Q HA -0.100 4.241 4.340 0.002 0.000 0.207 100 Q C 0.872 176.561 176.000 -0.518 0.000 0.970 100 Q CA 1.304 56.593 55.803 -0.856 0.000 0.888 100 Q CB -0.276 28.180 28.738 -0.469 0.000 0.951 100 Q HN 0.421 nan 8.270 nan 0.000 0.469 101 D N -0.582 119.590 120.400 -0.380 0.000 2.368 101 D HA 0.030 4.671 4.640 0.002 0.000 0.218 101 D C 0.084 176.244 176.300 -0.233 0.000 1.112 101 D CA 0.204 54.069 54.000 -0.225 0.000 0.834 101 D CB 0.328 41.057 40.800 -0.119 0.000 0.953 101 D HN 0.050 nan 8.370 nan 0.000 0.505 102 T N 0.022 114.332 114.554 -0.407 0.000 2.902 102 T HA 0.189 4.540 4.350 0.002 0.000 0.280 102 T C 0.913 175.456 174.700 -0.262 0.000 0.992 102 T CA -0.316 61.608 62.100 -0.293 0.000 1.015 102 T CB 1.154 69.752 68.868 -0.450 0.000 1.044 102 T HN -0.249 nan 8.240 nan 0.000 0.520 103 K N 1.561 121.855 120.400 -0.177 0.000 2.438 103 K HA 0.199 4.520 4.320 0.002 0.000 0.206 103 K C 0.062 176.512 176.600 -0.251 0.000 1.081 103 K CA -0.220 55.957 56.287 -0.184 0.000 1.053 103 K CB 0.643 33.066 32.500 -0.129 0.000 0.908 103 K HN 0.590 nan 8.250 nan 0.000 0.556 104 E N 2.089 122.145 120.200 -0.239 0.000 2.437 104 E HA -0.012 4.339 4.350 0.002 0.000 0.263 104 E C -0.044 176.128 176.600 -0.712 0.000 1.030 104 E CA 0.677 56.832 56.400 -0.409 0.000 0.934 104 E CB 0.641 30.185 29.700 -0.261 0.000 0.943 104 E HN 0.125 nan 8.360 nan 0.000 0.444 105 Q N 1.146 120.401 119.800 -0.908 0.000 2.342 105 Q HA 0.536 4.877 4.340 0.002 0.000 0.267 105 Q C -0.949 174.571 176.000 -0.800 0.000 1.038 105 Q CA -0.573 54.664 55.803 -0.943 0.000 0.832 105 Q CB 1.334 29.503 28.738 -0.949 0.000 1.323 105 Q HN 0.305 nan 8.270 nan 0.000 0.448 106 F N -0.412 119.678 119.950 0.234 0.000 2.620 106 F HA 0.294 4.822 4.527 0.002 0.000 0.320 106 F C 0.855 176.782 175.800 0.211 0.000 1.069 106 F CA -0.798 57.324 58.000 0.203 0.000 0.953 106 F CB 1.391 40.516 39.000 0.209 0.000 1.322 106 F HN 0.486 nan 8.300 nan 0.000 0.479 107 D N 0.624 121.229 120.400 0.342 0.000 2.271 107 D HA 0.177 4.819 4.640 0.002 0.000 0.206 107 D C 0.154 176.576 176.300 0.203 0.000 0.967 107 D CA 1.493 55.629 54.000 0.226 0.000 0.867 107 D CB 0.971 41.877 40.800 0.178 0.000 0.960 107 D HN 0.172 nan 8.370 nan 0.000 0.509 108 I N 1.042 121.728 120.570 0.194 0.000 2.610 108 I HA 0.289 4.460 4.170 0.002 0.000 0.289 108 I C -1.083 175.052 176.117 0.031 0.000 1.163 108 I CA -0.608 60.755 61.300 0.104 0.000 1.044 108 I CB 2.740 40.765 38.000 0.042 0.000 1.251 108 I HN -0.322 nan 8.210 nan 0.000 0.424 109 I N 6.261 126.823 120.570 -0.013 0.000 2.406 109 I HA 0.443 4.615 4.170 0.002 0.000 0.290 109 I C -0.632 175.426 176.117 -0.099 0.000 0.999 109 I CA -0.856 60.367 61.300 -0.130 0.000 1.124 109 I CB 2.152 40.056 38.000 -0.159 0.000 1.289 109 I HN 0.140 nan 8.210 nan 0.000 0.441 110 V N 4.805 124.646 119.914 -0.122 0.000 2.384 110 V HA 0.441 4.562 4.120 0.002 0.000 0.287 110 V C 0.207 176.255 176.094 -0.078 0.000 1.020 110 V CA -0.517 61.732 62.300 -0.085 0.000 0.850 110 V CB 1.829 33.588 31.823 -0.107 0.000 0.987 110 V HN 0.847 nan 8.190 nan 0.000 0.436 111 T N 1.235 115.773 114.554 -0.027 0.000 2.902 111 T HA 0.512 4.863 4.350 0.002 0.000 0.283 111 T C 0.594 175.291 174.700 -0.006 0.000 1.009 111 T CA -0.291 61.802 62.100 -0.011 0.000 1.051 111 T CB 1.754 70.660 68.868 0.063 0.000 0.999 111 T HN 0.628 nan 8.240 nan 0.000 0.474 112 V N -1.532 118.381 119.914 -0.002 0.000 3.542 112 V HA 0.411 4.533 4.120 0.002 0.000 0.296 112 V C 0.096 176.192 176.094 0.004 0.000 1.364 112 V CA 0.111 62.409 62.300 -0.004 0.000 1.118 112 V CB -1.832 29.993 31.823 0.002 0.000 0.972 112 V HN 1.129 nan 8.190 nan 0.000 0.430 113 E N -1.866 118.343 120.200 0.016 0.000 2.392 113 E HA 0.284 4.635 4.350 0.002 0.000 0.281 113 E C -0.225 176.403 176.600 0.047 0.000 1.088 113 E CA -0.574 55.837 56.400 0.018 0.000 0.850 113 E CB 0.589 30.304 29.700 0.025 0.000 1.267 113 E HN -0.034 nan 8.360 nan 0.000 0.438 114 E N 0.376 120.598 120.200 0.037 0.000 2.077 114 E HA -0.153 4.199 4.350 0.002 0.000 0.193 114 E C 1.691 178.369 176.600 0.130 0.000 0.989 114 E CA 1.306 57.752 56.400 0.077 0.000 0.800 114 E CB 0.061 29.784 29.700 0.039 0.000 0.746 114 E HN 0.366 nan 8.360 nan 0.000 0.452 115 R N 0.197 120.748 120.500 0.085 0.000 2.091 115 R HA -0.132 4.209 4.340 0.002 0.000 0.238 115 R C 2.430 178.776 176.300 0.076 0.000 1.136 115 R CA 1.355 57.501 56.100 0.077 0.000 0.959 115 R CB -0.465 29.873 30.300 0.063 0.000 0.856 115 R HN 0.091 nan 8.270 nan 0.000 0.437 116 V N 0.307 120.265 119.914 0.074 0.000 2.427 116 V HA -0.257 3.864 4.120 0.002 0.000 0.248 116 V C 2.019 178.141 176.094 0.046 0.000 1.051 116 V CA 1.619 63.946 62.300 0.044 0.000 1.048 116 V CB -0.699 31.143 31.823 0.032 0.000 0.666 116 V HN 0.278 nan 8.190 nan 0.000 0.456 117 Y N 1.609 121.880 120.300 -0.047 0.000 2.181 117 Y HA -0.237 4.314 4.550 0.002 0.000 0.288 117 Y C 2.351 178.225 175.900 -0.044 0.000 1.146 117 Y CA 1.988 60.052 58.100 -0.060 0.000 1.164 117 Y CB -0.363 38.075 38.460 -0.037 0.000 0.982 117 Y HN 0.311 nan 8.280 nan 0.000 0.515 118 D N -0.046 120.375 120.400 0.036 0.000 2.117 118 D HA -0.157 4.484 4.640 0.002 0.000 0.197 118 D C 2.209 178.471 176.300 -0.063 0.000 0.987 118 D CA 1.060 55.031 54.000 -0.049 0.000 0.829 118 D CB -0.248 40.581 40.800 0.049 0.000 0.961 118 D HN 0.281 nan 8.370 nan 0.000 0.460 119 L N 0.835 122.048 121.223 -0.017 0.000 2.012 119 L HA -0.142 4.199 4.340 0.002 0.000 0.210 119 L C 2.627 179.492 176.870 -0.008 0.000 1.073 119 L CA 0.984 55.830 54.840 0.010 0.000 0.748 119 L CB -1.295 40.780 42.059 0.028 0.000 0.891 119 L HN -0.042 nan 8.230 nan 0.000 0.431 120 V N -1.006 118.832 119.914 -0.126 0.000 2.255 120 V HA -0.268 3.853 4.120 0.002 0.000 0.247 120 V C 2.568 178.604 176.094 -0.097 0.000 1.051 120 V CA 1.471 63.653 62.300 -0.196 0.000 1.018 120 V CB -0.401 31.122 31.823 -0.499 0.000 0.641 120 V HN 0.224 nan 8.190 nan 0.000 0.445 121 V N -0.816 118.951 119.914 -0.245 0.000 2.427 121 V HA -0.300 3.822 4.120 0.002 0.000 0.248 121 V C 2.374 178.409 176.094 -0.100 0.000 1.051 121 V CA 2.108 64.267 62.300 -0.235 0.000 1.048 121 V CB -0.544 31.027 31.823 -0.420 0.000 0.666 121 V HN 0.443 nan 8.190 nan 0.000 0.456 122 M N -0.804 118.759 119.600 -0.062 0.000 2.086 122 M HA -0.207 4.274 4.480 0.002 0.000 0.261 122 M C 2.358 178.678 176.300 0.034 0.000 1.067 122 M CA 2.077 57.371 55.300 -0.009 0.000 1.116 122 M CB -0.867 31.740 32.600 0.012 0.000 1.348 122 M HN 0.509 nan 8.290 nan 0.000 0.407 123 H N 0.845 119.926 119.070 0.019 0.000 2.353 123 H HA -0.163 4.394 4.556 0.002 0.000 0.298 123 H C 1.806 177.169 175.328 0.058 0.000 1.103 123 H CA 2.034 58.118 56.048 0.061 0.000 1.293 123 H CB -0.069 29.779 29.762 0.144 0.000 1.372 123 H HN 0.399 nan 8.280 nan 0.000 0.501 124 M N -0.002 119.612 119.600 0.022 0.000 2.349 124 M HA -0.050 4.431 4.480 0.002 0.000 0.266 124 M C 2.163 178.404 176.300 -0.099 0.000 1.076 124 M CA 1.031 56.300 55.300 -0.053 0.000 1.126 124 M CB -0.195 32.420 32.600 0.024 0.000 1.392 124 M HN 0.252 nan 8.290 nan 0.000 0.440 125 E N 1.098 121.251 120.200 -0.078 0.000 2.015 125 E HA -0.150 4.201 4.350 0.002 0.000 0.191 125 E C 1.868 178.423 176.600 -0.074 0.000 0.991 125 E CA 1.660 58.024 56.400 -0.059 0.000 0.802 125 E CB -0.065 29.607 29.700 -0.048 0.000 0.759 125 E HN 0.453 nan 8.360 nan 0.000 0.447 126 S N 0.057 115.701 115.700 -0.094 0.000 2.672 126 S HA -0.120 4.351 4.470 0.002 0.000 0.250 126 S C 0.684 175.198 174.600 -0.143 0.000 0.975 126 S CA 0.303 58.441 58.200 -0.104 0.000 0.971 126 S CB -0.128 63.017 63.200 -0.093 0.000 0.765 126 S HN -0.024 nan 8.310 nan 0.000 0.543 127 M N 0.844 120.353 119.600 -0.151 0.000 2.799 127 M HA 0.739 5.220 4.480 0.002 0.000 0.274 127 M C -0.210 176.060 176.300 -0.049 0.000 1.137 127 M CA -1.047 54.186 55.300 -0.111 0.000 0.897 127 M CB 0.772 33.312 32.600 -0.099 0.000 1.567 127 M HN 0.144 nan 8.290 nan 0.000 0.536 128 E N -0.569 119.618 120.200 -0.022 0.000 2.935 128 E HA 0.360 4.711 4.350 0.002 0.000 0.321 128 E C -1.784 174.824 176.600 0.014 0.000 1.070 128 E CA -0.185 56.217 56.400 0.004 0.000 0.882 128 E CB 1.268 30.963 29.700 -0.010 0.000 1.224 128 E HN 0.609 nan 8.360 nan 0.000 0.445 129 S N 1.132 116.856 115.700 0.040 0.000 2.851 129 S HA 0.691 5.162 4.470 0.002 0.000 0.317 129 S C -0.418 174.202 174.600 0.033 0.000 1.144 129 S CA 0.091 58.310 58.200 0.032 0.000 0.862 129 S CB 1.089 64.310 63.200 0.034 0.000 1.259 129 S HN 0.647 nan 8.310 nan 0.000 0.564 130 V N 0.953 120.881 119.914 0.024 0.000 2.908 130 V HA 0.565 4.686 4.120 0.002 0.000 0.369 130 V C -0.160 175.953 176.094 0.032 0.000 1.259 130 V CA -0.307 62.003 62.300 0.017 0.000 1.406 130 V CB -0.264 31.559 31.823 0.000 0.000 1.475 130 V HN 0.686 nan 8.190 nan 0.000 0.587 131 D N 1.100 121.539 120.400 0.065 0.000 2.305 131 D HA -0.024 4.617 4.640 0.002 0.000 0.206 131 D C 1.182 177.542 176.300 0.100 0.000 0.974 131 D CA 0.513 54.561 54.000 0.080 0.000 0.871 131 D CB -0.126 40.739 40.800 0.108 0.000 0.947 131 D HN 0.601 nan 8.370 nan 0.000 0.516 132 N N 1.566 120.326 118.700 0.100 0.000 2.704 132 N HA -0.250 4.492 4.740 0.002 0.000 0.259 132 N C -0.282 175.409 175.510 0.301 0.000 0.957 132 N CA 0.298 53.427 53.050 0.133 0.000 0.804 132 N CB -0.824 37.645 38.487 -0.031 0.000 0.917 132 N HN 0.322 nan 8.380 nan 0.000 0.545 133 R N -0.191 120.491 120.500 0.302 0.000 2.294 133 R HA 0.520 4.861 4.340 0.002 0.000 0.319 133 R C -2.859 173.496 176.300 0.091 0.000 0.984 133 R CA -1.838 54.401 56.100 0.232 0.000 0.861 133 R CB 1.242 31.652 30.300 0.182 0.000 1.104 133 R HN -0.029 nan 8.270 nan 0.000 0.451 134 P HA -0.005 nan 4.420 nan 0.000 0.276 134 P C -0.977 176.031 177.300 -0.487 0.000 1.243 134 P CA -0.406 62.325 63.100 -0.614 0.000 0.768 134 P CB 1.423 32.869 31.700 -0.424 0.000 0.856 135 V N 4.993 124.528 119.914 -0.632 0.000 2.513 135 V HA 0.385 4.506 4.120 0.002 0.000 0.299 135 V C -0.891 174.913 176.094 -0.484 0.000 1.035 135 V CA -0.654 61.394 62.300 -0.420 0.000 0.889 135 V CB 0.897 32.499 31.823 -0.368 0.000 0.988 135 V HN 0.510 nan 8.190 nan 0.000 0.440 136 H N 4.164 123.210 119.070 -0.039 0.000 2.552 136 H HA 0.572 5.129 4.556 0.002 0.000 0.311 136 H C -0.325 175.033 175.328 0.051 0.000 1.071 136 H CA -0.414 55.664 56.048 0.051 0.000 1.307 136 H CB 1.680 31.502 29.762 0.100 0.000 1.416 136 H HN 0.556 nan 8.280 nan 0.000 0.464 137 V N 6.130 126.153 119.914 0.181 0.000 2.394 137 V HA 0.251 4.372 4.120 0.002 0.000 0.282 137 V C -0.187 176.080 176.094 0.289 0.000 1.031 137 V CA -0.577 61.799 62.300 0.127 0.000 0.881 137 V CB 0.998 32.807 31.823 -0.023 0.000 0.982 137 V HN 0.573 nan 8.190 nan 0.000 0.451 138 L N 4.257 125.592 121.223 0.186 0.000 2.362 138 L HA 0.565 4.907 4.340 0.002 0.000 0.275 138 L C -0.437 176.471 176.870 0.064 0.000 0.998 138 L CA -0.545 54.363 54.840 0.112 0.000 0.820 138 L CB 2.071 44.111 42.059 -0.030 0.000 1.270 138 L HN 0.588 nan 8.230 nan 0.000 0.415 139 N N 1.703 120.363 118.700 -0.067 0.000 2.408 139 N HA 0.559 5.300 4.740 0.002 0.000 0.280 139 N C -1.449 173.998 175.510 -0.105 0.000 1.002 139 N CA -0.349 52.625 53.050 -0.128 0.000 0.907 139 N CB 1.783 40.028 38.487 -0.404 0.000 1.161 139 N HN 0.271 nan 8.380 nan 0.000 0.488 140 V N 3.089 122.966 119.914 -0.062 0.000 2.409 140 V HA 0.251 4.372 4.120 0.002 0.000 0.290 140 V C -0.706 175.371 176.094 -0.029 0.000 1.017 140 V CA -0.993 61.286 62.300 -0.035 0.000 0.841 140 V CB 1.299 33.109 31.823 -0.021 0.000 1.003 140 V HN 0.688 nan 8.190 nan 0.000 0.426 141 D N 3.414 123.797 120.400 -0.030 0.000 2.450 141 D HA 0.248 4.890 4.640 0.002 0.000 0.247 141 D C -0.078 176.215 176.300 -0.011 0.000 1.162 141 D CA 0.616 54.602 54.000 -0.023 0.000 0.879 141 D CB 2.125 42.910 40.800 -0.025 0.000 1.163 141 D HN 0.449 nan 8.370 nan 0.000 0.472 142 V N 2.053 121.963 119.914 -0.006 0.000 2.760 142 V HA 0.381 4.503 4.120 0.002 0.000 0.309 142 V C -0.566 175.530 176.094 0.004 0.000 1.077 142 V CA -0.708 61.590 62.300 -0.002 0.000 0.910 142 V CB 2.089 33.909 31.823 -0.005 0.000 1.008 142 V HN 0.224 nan 8.190 nan 0.000 0.424 143 V N 4.118 124.035 119.914 0.005 0.000 2.775 143 V HA 0.277 4.398 4.120 0.002 0.000 0.299 143 V C 0.479 176.582 176.094 0.015 0.000 1.062 143 V CA 0.030 62.335 62.300 0.008 0.000 1.063 143 V CB 1.440 33.266 31.823 0.004 0.000 0.994 143 V HN 1.052 nan 8.190 nan 0.000 0.483 144 D N 3.662 124.074 120.400 0.020 0.000 2.713 144 D HA 0.175 4.816 4.640 0.002 0.000 0.229 144 D C -0.152 176.162 176.300 0.024 0.000 1.136 144 D CA -0.126 53.890 54.000 0.027 0.000 1.010 144 D CB -0.575 40.246 40.800 0.036 0.000 1.084 144 D HN 0.806 nan 8.370 nan 0.000 0.495 145 N N -1.250 117.461 118.700 0.019 0.000 2.647 145 N HA 0.489 5.230 4.740 0.002 0.000 0.266 145 N C 0.683 176.204 175.510 0.018 0.000 1.373 145 N CA -0.615 52.444 53.050 0.016 0.000 0.807 145 N CB 0.731 39.221 38.487 0.006 0.000 1.513 145 N HN -0.153 nan 8.380 nan 0.000 0.505 146 A N -0.330 122.499 122.820 0.015 0.000 1.940 146 A HA -0.229 4.093 4.320 0.002 0.000 0.219 146 A C 1.890 179.488 177.584 0.023 0.000 1.176 146 A CA 2.038 54.087 52.037 0.020 0.000 0.631 146 A CB -1.047 17.955 19.000 0.003 0.000 0.814 146 A HN 0.889 nan 8.150 nan 0.000 0.446 147 E N -0.455 119.754 120.200 0.014 0.000 2.028 147 E HA -0.208 4.144 4.350 0.002 0.000 0.190 147 E C 1.534 178.152 176.600 0.029 0.000 0.984 147 E CA 1.316 57.727 56.400 0.020 0.000 0.800 147 E CB -0.209 29.494 29.700 0.005 0.000 0.758 147 E HN 0.531 nan 8.360 nan 0.000 0.448 148 D N -0.535 119.876 120.400 0.019 0.000 2.264 148 D HA -0.028 4.614 4.640 0.002 0.000 0.208 148 D C 1.676 177.988 176.300 0.020 0.000 0.966 148 D CA 1.020 55.030 54.000 0.018 0.000 0.864 148 D CB 0.036 40.842 40.800 0.009 0.000 0.933 148 D HN 0.334 nan 8.370 nan 0.000 0.499 149 A N 0.033 122.867 122.820 0.022 0.000 1.902 149 A HA -0.138 4.184 4.320 0.002 0.000 0.217 149 A C 1.942 179.531 177.584 0.008 0.000 1.181 149 A CA 0.829 52.876 52.037 0.017 0.000 0.623 149 A CB -0.578 18.440 19.000 0.029 0.000 0.818 149 A HN 0.266 nan 8.150 nan 0.000 0.443 150 L N -0.732 120.517 121.223 0.044 0.000 2.027 150 L HA -0.118 4.224 4.340 0.002 0.000 0.206 150 L C 2.448 179.392 176.870 0.123 0.000 1.074 150 L CA 1.857 56.744 54.840 0.077 0.000 0.745 150 L CB -0.776 41.376 42.059 0.155 0.000 0.898 150 L HN 0.309 nan 8.230 nan 0.000 0.433 151 M N -1.101 118.579 119.600 0.133 0.000 2.159 151 M HA -0.037 4.444 4.480 0.002 0.000 0.263 151 M C 2.293 178.647 176.300 0.091 0.000 1.063 151 M CA 1.512 56.904 55.300 0.153 0.000 1.110 151 M CB -2.276 30.354 32.600 0.051 0.000 1.374 151 M HN 0.313 nan 8.290 nan 0.000 0.411 152 G N 0.011 108.821 108.800 0.016 0.000 2.422 152 G HA2 -0.032 3.929 3.960 0.002 0.000 0.218 152 G HA3 -0.032 3.929 3.960 0.002 0.000 0.218 152 G C 1.702 176.538 174.900 -0.107 0.000 1.146 152 G CA 1.146 46.232 45.100 -0.022 0.000 0.769 152 G HN 0.545 nan 8.290 nan 0.000 0.547 153 A N 0.430 123.117 122.820 -0.221 0.000 1.933 153 A HA 0.127 4.449 4.320 0.002 0.000 0.218 153 A C 2.131 179.232 177.584 -0.805 0.000 1.175 153 A CA 1.237 52.964 52.037 -0.516 0.000 0.628 153 A CB -0.532 18.063 19.000 -0.675 0.000 0.814 153 A HN 0.290 nan 8.150 nan 0.000 0.444 154 F N -0.051 119.480 119.950 -0.697 0.000 2.069 154 F HA -0.213 4.315 4.527 0.002 0.000 0.298 154 F C 2.498 178.186 175.800 -0.186 0.000 1.113 154 F CA 1.947 59.687 58.000 -0.433 0.000 1.214 154 F CB -0.669 38.228 39.000 -0.172 0.000 0.978 154 F HN 0.037 nan 8.300 nan 0.000 0.474 155 V N 0.165 120.145 119.914 0.111 0.000 2.407 155 V HA -0.289 3.832 4.120 0.002 0.000 0.248 155 V C 2.227 178.381 176.094 0.100 0.000 1.055 155 V CA 1.705 64.102 62.300 0.161 0.000 1.049 155 V CB -0.587 31.314 31.823 0.130 0.000 0.662 155 V HN 0.307 nan 8.190 nan 0.000 0.455 156 I N -0.145 120.398 120.570 -0.045 0.000 2.226 156 I HA -0.226 3.945 4.170 0.002 0.000 0.245 156 I C 2.525 178.531 176.117 -0.185 0.000 1.100 156 I CA 1.810 63.031 61.300 -0.132 0.000 1.374 156 I CB -0.495 37.416 38.000 -0.147 0.000 1.057 156 I HN 0.303 nan 8.210 nan 0.000 0.413 157 T N -0.335 114.121 114.554 -0.164 0.000 2.777 157 T HA -0.205 4.146 4.350 0.002 0.000 0.266 157 T C 1.600 176.255 174.700 -0.076 0.000 1.040 157 T CA 1.707 63.724 62.100 -0.138 0.000 1.141 157 T CB -0.330 68.546 68.868 0.014 0.000 0.868 157 T HN 0.405 nan 8.240 nan 0.000 0.444 158 D N 1.052 121.478 120.400 0.043 0.000 2.104 158 D HA -0.133 4.508 4.640 0.002 0.000 0.194 158 D C 2.112 178.402 176.300 -0.017 0.000 0.994 158 D CA 1.248 55.316 54.000 0.114 0.000 0.830 158 D CB -0.384 40.569 40.800 0.254 0.000 0.959 158 D HN 0.313 nan 8.370 nan 0.000 0.452 159 M N -0.470 118.969 119.600 -0.270 0.000 2.086 159 M HA -0.160 4.321 4.480 0.002 0.000 0.261 159 M C 1.778 177.831 176.300 -0.411 0.000 1.067 159 M CA 1.200 56.072 55.300 -0.715 0.000 1.116 159 M CB -0.045 31.935 32.600 -1.034 0.000 1.348 159 M HN 0.046 nan 8.290 nan 0.000 0.407 160 I N 0.895 121.245 120.570 -0.367 0.000 2.226 160 I HA -0.291 3.880 4.170 0.002 0.000 0.245 160 I C 2.102 178.060 176.117 -0.265 0.000 1.100 160 I CA 1.561 62.636 61.300 -0.376 0.000 1.374 160 I CB -2.060 35.579 38.000 -0.602 0.000 1.057 160 I HN 0.452 nan 8.210 nan 0.000 0.413 161 N N 0.907 119.489 118.700 -0.197 0.000 2.223 161 N HA -0.223 4.519 4.740 0.002 0.000 0.185 161 N C 1.935 177.485 175.510 0.067 0.000 1.016 161 N CA 1.385 54.488 53.050 0.089 0.000 0.863 161 N CB -0.187 38.400 38.487 0.167 0.000 0.983 161 N HN 0.378 nan 8.380 nan 0.000 0.429 162 M N -0.681 118.909 119.600 -0.018 0.000 2.123 162 M HA -0.041 4.441 4.480 0.002 0.000 0.263 162 M C 1.802 178.084 176.300 -0.030 0.000 1.069 162 M CA 1.228 56.524 55.300 -0.008 0.000 1.133 162 M CB -0.063 32.532 32.600 -0.008 0.000 1.356 162 M HN 0.174 nan 8.290 nan 0.000 0.415 163 M N 0.357 119.904 119.600 -0.088 0.000 2.279 163 M HA -0.101 4.380 4.480 0.002 0.000 0.264 163 M C 2.024 178.320 176.300 -0.007 0.000 1.062 163 M CA 1.493 56.748 55.300 -0.075 0.000 1.099 163 M CB -0.409 32.111 32.600 -0.134 0.000 1.394 163 M HN 0.523 nan 8.290 nan 0.000 0.426 164 A N -0.091 122.754 122.820 0.042 0.000 2.209 164 A HA -0.090 4.232 4.320 0.002 0.000 0.212 164 A C 1.902 179.536 177.584 0.084 0.000 1.158 164 A CA 1.069 53.173 52.037 0.112 0.000 0.742 164 A CB -0.427 18.732 19.000 0.265 0.000 0.790 164 A HN 0.432 nan 8.150 nan 0.000 0.472 165 K N 0.003 120.437 120.400 0.057 0.000 2.365 165 K HA 0.058 4.379 4.320 0.002 0.000 0.197 165 K C 0.824 177.443 176.600 0.032 0.000 1.042 165 K CA 0.366 56.679 56.287 0.044 0.000 0.987 165 K CB 0.105 32.628 32.500 0.039 0.000 0.779 165 K HN 0.340 nan 8.250 nan 0.000 0.484 166 S N 0.718 116.433 115.700 0.026 0.000 2.584 166 S HA 0.071 4.542 4.470 0.002 0.000 0.273 166 S C 0.775 175.392 174.600 0.029 0.000 1.311 166 S CA -0.594 57.617 58.200 0.020 0.000 1.034 166 S CB 0.960 64.164 63.200 0.006 0.000 0.939 166 S HN 0.307 nan 8.310 nan 0.000 0.513 167 T N 0.171 114.741 114.554 0.028 0.000 3.174 167 T HA 0.315 4.666 4.350 0.002 0.000 0.269 167 T C -0.234 174.487 174.700 0.035 0.000 1.017 167 T CA -0.376 61.744 62.100 0.032 0.000 0.899 167 T CB -0.098 68.787 68.868 0.028 0.000 1.077 167 T HN 0.518 nan 8.240 nan 0.000 0.552 168 D N 0.492 120.913 120.400 0.035 0.000 3.407 168 D HA 0.141 4.782 4.640 0.002 0.000 0.291 168 D C 0.996 177.321 176.300 0.042 0.000 1.309 168 D CA -0.452 53.573 54.000 0.041 0.000 0.747 168 D CB -0.107 40.715 40.800 0.036 0.000 1.343 168 D HN 0.105 nan 8.370 nan 0.000 0.631 169 L N 0.314 121.567 121.223 0.050 0.000 2.079 169 L HA -0.134 4.207 4.340 0.002 0.000 0.210 169 L C 0.822 177.714 176.870 0.036 0.000 1.081 169 L CA 1.673 56.530 54.840 0.029 0.000 0.752 169 L CB 0.017 42.107 42.059 0.052 0.000 0.896 169 L HN 0.221 nan 8.230 nan 0.000 0.433 170 D N -0.095 120.380 120.400 0.124 0.000 2.218 170 D HA -0.150 4.491 4.640 0.002 0.000 0.204 170 D C 1.527 177.887 176.300 0.100 0.000 0.976 170 D CA 0.939 55.049 54.000 0.184 0.000 0.853 170 D CB -0.068 40.850 40.800 0.197 0.000 0.939 170 D HN 0.456 nan 8.370 nan 0.000 0.481 171 N N 0.484 119.222 118.700 0.063 0.000 2.299 171 N HA -0.032 4.709 4.740 0.002 0.000 0.187 171 N C 0.511 176.030 175.510 0.016 0.000 1.099 171 N CA 0.320 53.396 53.050 0.045 0.000 0.867 171 N CB 0.574 39.088 38.487 0.044 0.000 0.974 171 N HN 0.125 nan 8.380 nan 0.000 0.477 172 D N 0.481 120.877 120.400 -0.007 0.000 2.388 172 D HA 0.127 4.768 4.640 0.002 0.000 0.208 172 D C 1.805 178.065 176.300 -0.066 0.000 1.035 172 D CA -0.146 53.839 54.000 -0.025 0.000 0.875 172 D CB 0.653 41.440 40.800 -0.022 0.000 0.984 172 D HN 0.161 nan 8.370 nan 0.000 0.508 173 I N 0.901 121.399 120.570 -0.121 0.000 2.315 173 I HA -0.226 3.945 4.170 0.002 0.000 0.248 173 I C 1.337 177.329 176.117 -0.209 0.000 1.117 173 I CA 1.292 62.447 61.300 -0.243 0.000 1.404 173 I CB 0.262 37.959 38.000 -0.505 0.000 1.071 173 I HN -0.193 nan 8.210 nan 0.000 0.419 174 D N 0.605 120.940 120.400 -0.108 0.000 2.133 174 D HA -0.253 4.388 4.640 0.002 0.000 0.195 174 D C 2.005 178.286 176.300 -0.033 0.000 0.997 174 D CA 1.354 55.331 54.000 -0.038 0.000 0.840 174 D CB -0.075 40.749 40.800 0.040 0.000 0.947 174 D HN 0.361 nan 8.370 nan 0.000 0.452 175 E N 0.013 120.196 120.200 -0.028 0.000 2.158 175 E HA 0.024 4.376 4.350 0.002 0.000 0.191 175 E C 2.244 178.835 176.600 -0.015 0.000 0.982 175 E CA 0.197 56.589 56.400 -0.013 0.000 0.823 175 E CB -0.069 29.629 29.700 -0.003 0.000 0.766 175 E HN 0.263 nan 8.360 nan 0.000 0.468 176 L N -0.275 120.923 121.223 -0.042 0.000 2.179 176 L HA -0.029 4.312 4.340 0.002 0.000 0.208 176 L C 2.191 179.051 176.870 -0.016 0.000 1.096 176 L CA 0.585 55.406 54.840 -0.033 0.000 0.779 176 L CB -0.302 41.711 42.059 -0.075 0.000 0.922 176 L HN 0.148 nan 8.230 nan 0.000 0.443 177 I N -0.238 120.291 120.570 -0.068 0.000 2.179 177 I HA -0.316 3.856 4.170 0.002 0.000 0.242 177 I C 2.697 178.843 176.117 0.048 0.000 1.088 177 I CA 1.419 62.694 61.300 -0.042 0.000 1.357 177 I CB -0.261 37.668 38.000 -0.119 0.000 1.051 177 I HN 0.329 nan 8.210 nan 0.000 0.409 178 Q N 0.266 120.080 119.800 0.023 0.000 2.096 178 Q HA -0.230 4.112 4.340 0.002 0.000 0.204 178 Q C 2.173 178.197 176.000 0.040 0.000 0.982 178 Q CA 1.327 57.147 55.803 0.030 0.000 0.850 178 Q CB -0.159 28.589 28.738 0.016 0.000 0.901 178 Q HN 0.464 nan 8.270 nan 0.000 0.422 179 E N 0.296 120.526 120.200 0.051 0.000 2.077 179 E HA -0.170 4.181 4.350 0.002 0.000 0.193 179 E C 1.740 178.378 176.600 0.063 0.000 0.989 179 E CA 0.819 57.248 56.400 0.047 0.000 0.800 179 E CB -0.314 29.422 29.700 0.059 0.000 0.746 179 E HN 0.299 nan 8.360 nan 0.000 0.452 180 F N 2.196 122.123 119.950 -0.039 0.000 2.134 180 F HA -0.154 4.374 4.527 0.002 0.000 0.299 180 F C 2.167 177.943 175.800 -0.040 0.000 1.097 180 F CA 1.502 59.478 58.000 -0.040 0.000 1.264 180 F CB 0.058 39.026 39.000 -0.053 0.000 1.001 180 F HN -0.013 nan 8.300 nan 0.000 0.479 181 E N -0.239 119.988 120.200 0.046 0.000 2.077 181 E HA -0.301 4.051 4.350 0.002 0.000 0.193 181 E C 2.049 178.590 176.600 -0.100 0.000 0.989 181 E CA 1.478 57.859 56.400 -0.032 0.000 0.800 181 E CB -0.267 29.445 29.700 0.021 0.000 0.746 181 E HN 0.473 nan 8.360 nan 0.000 0.452 182 E N 1.260 121.417 120.200 -0.070 0.000 2.118 182 E HA -0.221 4.130 4.350 0.002 0.000 0.195 182 E C 1.997 178.527 176.600 -0.116 0.000 0.992 182 E CA 1.423 57.779 56.400 -0.074 0.000 0.804 182 E CB -0.017 29.658 29.700 -0.042 0.000 0.741 182 E HN 0.068 nan 8.360 nan 0.000 0.458 183 R N -0.896 119.502 120.500 -0.169 0.000 2.210 183 R HA 0.127 4.468 4.340 0.002 0.000 0.203 183 R C 1.490 177.634 176.300 -0.260 0.000 1.010 183 R CA 0.335 56.325 56.100 -0.183 0.000 1.008 183 R CB 0.248 30.451 30.300 -0.163 0.000 0.923 183 R HN -0.009 nan 8.270 nan 0.000 0.469 184 R N 0.523 120.794 120.500 -0.383 0.000 2.365 184 R HA 0.121 4.463 4.340 0.002 0.000 0.223 184 R C -0.207 175.958 176.300 -0.224 0.000 0.899 184 R CA 0.006 55.881 56.100 -0.375 0.000 1.059 184 R CB 0.484 30.395 30.300 -0.648 0.000 1.086 184 R HN 0.009 nan 8.270 nan 0.000 0.522 185 K N 0.949 121.241 120.400 -0.180 0.000 3.372 185 K HA -0.192 4.129 4.320 0.002 0.000 0.272 185 K C -0.609 175.938 176.600 -0.089 0.000 1.037 185 K CA 0.652 56.872 56.287 -0.111 0.000 0.777 185 K CB -0.874 31.573 32.500 -0.088 0.000 1.347 185 K HN 0.168 nan 8.250 nan 0.000 0.460 186 R N -0.811 119.638 120.500 -0.085 0.000 2.774 186 R HA 0.593 4.934 4.340 0.002 0.000 0.272 186 R C -0.922 175.362 176.300 -0.026 0.000 1.000 186 R CA -1.152 54.918 56.100 -0.050 0.000 0.906 186 R CB 2.036 32.312 30.300 -0.040 0.000 1.227 186 R HN -0.032 nan 8.270 nan 0.000 0.468 187 V N 3.425 123.325 119.914 -0.023 0.000 2.370 187 V HA 0.347 4.468 4.120 0.002 0.000 0.279 187 V C -0.212 175.866 176.094 -0.027 0.000 1.029 187 V CA -0.580 61.705 62.300 -0.025 0.000 0.870 187 V CB 1.408 33.208 31.823 -0.039 0.000 0.984 187 V HN 0.487 nan 8.190 nan 0.000 0.451 188 I N 6.254 126.817 120.570 -0.012 0.000 2.337 188 I HA 0.341 4.513 4.170 0.002 0.000 0.285 188 I C 0.181 176.258 176.117 -0.067 0.000 1.041 188 I CA -0.397 60.884 61.300 -0.032 0.000 1.199 188 I CB 1.049 39.050 38.000 0.001 0.000 1.370 188 I HN 0.438 nan 8.210 nan 0.000 0.470 189 L N 5.914 127.029 121.223 -0.180 0.000 2.461 189 L HA 0.114 4.455 4.340 0.002 0.000 0.272 189 L C 0.006 176.879 176.870 0.005 0.000 1.197 189 L CA 0.269 54.977 54.840 -0.220 0.000 0.836 189 L CB 0.034 41.663 42.059 -0.717 0.000 1.105 189 L HN 0.525 nan 8.230 nan 0.000 0.477 190 H N 1.402 120.498 119.070 0.044 0.000 2.934 190 H HA 0.466 5.023 4.556 0.002 0.000 0.340 190 H C -1.373 174.070 175.328 0.191 0.000 1.008 190 H CA -0.588 55.535 56.048 0.125 0.000 1.317 190 H CB 1.607 31.397 29.762 0.046 0.000 1.670 190 H HN 0.508 nan 8.280 nan 0.000 0.516 191 S N 3.629 119.393 115.700 0.107 0.000 2.503 191 S HA 0.434 4.905 4.470 0.002 0.000 0.301 191 S C -0.684 173.778 174.600 -0.230 0.000 1.087 191 S CA -0.624 57.495 58.200 -0.134 0.000 1.042 191 S CB 1.493 64.641 63.200 -0.088 0.000 1.043 191 S HN 0.658 nan 8.310 nan 0.000 0.489 192 V N 3.637 123.379 119.914 -0.288 0.000 2.350 192 V HA 0.633 4.754 4.120 0.002 0.000 0.276 192 V C -0.804 175.081 176.094 -0.348 0.000 1.028 192 V CA -0.464 61.651 62.300 -0.310 0.000 0.860 192 V CB 0.403 32.062 31.823 -0.274 0.000 0.990 192 V HN 0.610 nan 8.190 nan 0.000 0.453 193 L N 5.518 126.453 121.223 -0.481 0.000 2.331 193 L HA 0.735 5.077 4.340 0.002 0.000 0.268 193 L C -0.446 175.926 176.870 -0.830 0.000 1.015 193 L CA -0.346 54.245 54.840 -0.415 0.000 0.807 193 L CB 1.881 43.750 42.059 -0.316 0.000 1.293 193 L HN 0.686 nan 8.230 nan 0.000 0.451 194 F N -0.481 119.329 119.950 -0.233 0.000 2.551 194 F HA 0.529 5.058 4.527 0.002 0.000 0.316 194 F C -0.100 175.586 175.800 -0.189 0.000 1.089 194 F CA -0.656 57.224 58.000 -0.200 0.000 0.915 194 F CB 1.408 40.350 39.000 -0.096 0.000 1.186 194 F HN 0.171 nan 8.300 nan 0.000 0.456 195 Y N 0.000 120.377 120.300 0.128 0.000 2.660 195 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 195 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 195 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758