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 2f8j_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMNPLDLIAK RAYPYETEKR DKTYLALNEN PFPFPEDLVD EVFRRLNSDA DATA SEQUENCE LRIYYDSPDE ELIEKILSYL DTDFLSKNNV SVGNGADEII YVMMLMFDRS DATA SEQUENCE VFFPPTYSCY RIFAKAVGAK FLEVPLTKDL RIPEVNVGEG DVVFIPNPNN DATA SEQUENCE PTGHVFEREE IERILKTGAF VALDEAYYEF HGESYVDFLK KYENLAVIRT DATA SEQUENCE FSKAFSLAAQ RVGYVVASEK FIDAYNRVRL PFNVSYVSQM FAKVALDHRE DATA SEQUENCE IFEERTKFIV EERERMKSAL REMGYRITDS RGNFVFVFME KEEKERLLEH DATA SEQUENCE LRTKNVAVRS FREGVRITIG KREENDMILR ELEVF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.006 0.000 0.993 0 H CA 0.000 56.051 56.048 0.005 0.000 1.023 0 H CB 0.000 29.765 29.762 0.005 0.000 1.292 1 M N 1.716 121.320 119.600 0.007 0.000 2.255 1 M HA 0.327 4.815 4.480 0.013 0.000 0.275 1 M C -0.437 175.869 176.300 0.009 0.000 1.050 1 M CA -0.910 54.395 55.300 0.008 0.000 0.978 1 M CB 0.544 33.149 32.600 0.008 0.000 1.761 1 M HN 0.966 nan 8.290 nan 0.000 0.479 2 N N 3.306 122.011 118.700 0.009 0.000 2.453 2 N HA 0.366 5.114 4.740 0.013 0.000 0.253 2 N C -1.483 174.034 175.510 0.012 0.000 1.252 2 N CA -0.871 52.185 53.050 0.010 0.000 0.917 2 N CB 0.684 39.176 38.487 0.009 0.000 1.117 2 N HN 0.353 nan 8.380 nan 0.000 0.442 3 P HA -0.151 nan 4.420 nan 0.000 0.222 3 P C 1.070 178.381 177.300 0.019 0.000 1.147 3 P CA 1.167 64.276 63.100 0.016 0.000 0.790 3 P CB 0.097 31.807 31.700 0.016 0.000 0.780 4 L N -0.375 120.858 121.223 0.017 0.000 2.141 4 L HA -0.102 4.246 4.340 0.013 0.000 0.209 4 L C 2.063 178.944 176.870 0.019 0.000 1.094 4 L CA 1.333 56.184 54.840 0.019 0.000 0.763 4 L CB -0.934 41.135 42.059 0.017 0.000 0.908 4 L HN -0.062 nan 8.230 nan 0.000 0.437 5 D N 0.260 120.669 120.400 0.016 0.000 2.149 5 D HA -0.075 4.573 4.640 0.013 0.000 0.201 5 D C 2.433 178.741 176.300 0.014 0.000 0.972 5 D CA 0.956 54.964 54.000 0.014 0.000 0.835 5 D CB -0.017 40.790 40.800 0.012 0.000 0.966 5 D HN 0.267 nan 8.370 nan 0.000 0.476 6 L N 0.379 121.611 121.223 0.016 0.000 2.017 6 L HA -0.116 4.231 4.340 0.013 0.000 0.208 6 L C 2.506 179.388 176.870 0.020 0.000 1.073 6 L CA 0.748 55.598 54.840 0.017 0.000 0.745 6 L CB -0.427 41.643 42.059 0.018 0.000 0.894 6 L HN -0.035 nan 8.230 nan 0.000 0.432 7 I N 0.384 120.970 120.570 0.026 0.000 2.151 7 I HA -0.336 3.842 4.170 0.013 0.000 0.243 7 I C 2.817 178.952 176.117 0.030 0.000 1.080 7 I CA 1.472 62.793 61.300 0.035 0.000 1.339 7 I CB -0.501 37.524 38.000 0.041 0.000 1.039 7 I HN 0.218 nan 8.210 nan 0.000 0.409 8 A N 0.671 123.506 122.820 0.026 0.000 1.978 8 A HA -0.258 4.070 4.320 0.013 0.000 0.220 8 A C 2.551 180.137 177.584 0.004 0.000 1.170 8 A CA 2.449 54.499 52.037 0.022 0.000 0.636 8 A CB -0.851 18.163 19.000 0.022 0.000 0.810 8 A HN 0.416 nan 8.150 nan 0.000 0.448 9 K N 0.696 121.096 120.400 -0.000 0.000 2.031 9 K HA -0.113 4.215 4.320 0.013 0.000 0.205 9 K C 2.143 178.722 176.600 -0.034 0.000 1.049 9 K CA 1.539 57.818 56.287 -0.014 0.000 0.939 9 K CB -0.686 31.811 32.500 -0.004 0.000 0.717 9 K HN 0.824 nan 8.250 nan 0.000 0.438 10 R N -0.301 120.189 120.500 -0.018 0.000 2.140 10 R HA 0.299 4.646 4.340 0.013 0.000 0.213 10 R C 1.111 177.374 176.300 -0.062 0.000 1.059 10 R CA 0.700 56.786 56.100 -0.023 0.000 1.000 10 R CB -0.163 30.152 30.300 0.024 0.000 0.910 10 R HN 0.293 nan 8.270 nan 0.000 0.455 11 A N 1.292 124.097 122.820 -0.025 0.000 2.312 11 A HA 0.482 4.810 4.320 0.013 0.000 0.326 11 A C -1.164 176.416 177.584 -0.007 0.000 1.172 11 A CA -0.790 51.257 52.037 0.016 0.000 0.821 11 A CB 0.279 19.338 19.000 0.098 0.000 1.166 11 A HN 0.251 nan 8.150 nan 0.000 0.493 12 Y N 2.253 122.584 120.300 0.051 0.000 2.578 12 Y HA 0.245 4.802 4.550 0.011 0.000 0.339 12 Y C -1.126 174.809 175.900 0.057 0.000 1.231 12 Y CA -0.635 57.486 58.100 0.036 0.000 1.461 12 Y CB -0.101 38.361 38.460 0.004 0.000 1.323 12 Y HN 0.519 nan 8.280 nan 0.000 0.590 13 P HA -0.061 nan 4.420 nan 0.000 0.271 13 P C -1.188 176.217 177.300 0.174 0.000 1.218 13 P CA -0.257 62.937 63.100 0.156 0.000 0.780 13 P CB 0.427 32.188 31.700 0.102 0.000 0.901 14 Y N 1.662 122.001 120.300 0.065 0.000 2.436 14 Y HA 0.202 4.759 4.550 0.013 0.000 0.336 14 Y C 0.038 175.957 175.900 0.031 0.000 1.049 14 Y CA 0.295 58.425 58.100 0.049 0.000 1.294 14 Y CB 0.561 39.048 38.460 0.045 0.000 1.179 14 Y HN 0.354 nan 8.280 nan 0.000 0.520 15 E N 4.139 124.023 120.200 -0.527 0.000 2.281 15 E HA 0.138 4.496 4.350 0.013 0.000 0.266 15 E C -1.095 175.196 176.600 -0.515 0.000 0.893 15 E CA -0.730 55.426 56.400 -0.406 0.000 0.798 15 E CB 1.800 31.392 29.700 -0.180 0.000 1.245 15 E HN 0.594 nan 8.360 nan 0.000 0.410 16 T N 1.985 116.268 114.554 -0.452 0.000 2.909 16 T HA 0.190 4.548 4.350 0.013 0.000 0.289 16 T C -0.254 174.344 174.700 -0.169 0.000 1.005 16 T CA -0.196 61.727 62.100 -0.296 0.000 1.084 16 T CB 0.812 69.562 68.868 -0.196 0.000 0.975 16 T HN 0.356 nan 8.240 nan 0.000 0.509 17 E N 1.948 122.068 120.200 -0.135 0.000 2.283 17 E HA 0.359 4.716 4.350 0.013 0.000 0.271 17 E C -0.508 176.033 176.600 -0.100 0.000 1.031 17 E CA -0.694 55.648 56.400 -0.096 0.000 0.868 17 E CB 0.888 30.547 29.700 -0.069 0.000 1.094 17 E HN 0.474 nan 8.360 nan 0.000 0.401 18 K N 2.608 122.966 120.400 -0.070 0.000 2.213 18 K HA 0.361 4.689 4.320 0.013 0.000 0.270 18 K C -0.523 176.033 176.600 -0.074 0.000 1.002 18 K CA -0.506 55.739 56.287 -0.070 0.000 0.868 18 K CB 1.527 34.002 32.500 -0.041 0.000 1.093 18 K HN 0.227 nan 8.250 nan 0.000 0.454 19 R N 2.265 122.682 120.500 -0.138 0.000 2.234 19 R HA 0.110 4.458 4.340 0.013 0.000 0.324 19 R C -0.428 175.861 176.300 -0.018 0.000 1.054 19 R CA -0.560 55.430 56.100 -0.184 0.000 0.912 19 R CB 0.510 30.614 30.300 -0.326 0.000 1.030 19 R HN 0.552 nan 8.270 nan 0.000 0.455 20 D N 1.875 122.346 120.400 0.118 0.000 2.360 20 D HA 0.027 4.675 4.640 0.013 0.000 0.242 20 D C 1.038 177.384 176.300 0.077 0.000 1.184 20 D CA -0.056 53.997 54.000 0.089 0.000 0.930 20 D CB 0.849 41.706 40.800 0.094 0.000 1.161 20 D HN 0.271 nan 8.370 nan 0.000 0.447 21 K N -0.537 119.885 120.400 0.037 0.000 2.147 21 K HA -0.044 4.284 4.320 0.013 0.000 0.205 21 K C 0.248 176.870 176.600 0.036 0.000 1.049 21 K CA 0.949 57.250 56.287 0.024 0.000 0.936 21 K CB 0.075 32.579 32.500 0.007 0.000 0.722 21 K HN 0.302 nan 8.250 nan 0.000 0.446 22 T N 0.669 115.248 114.554 0.042 0.000 2.977 22 T HA 0.161 4.518 4.350 0.013 0.000 0.346 22 T C -1.469 173.268 174.700 0.062 0.000 1.140 22 T CA -0.489 61.633 62.100 0.036 0.000 1.040 22 T CB 0.312 69.178 68.868 -0.004 0.000 1.046 22 T HN 0.028 nan 8.240 nan 0.000 0.494 23 Y N 3.920 124.195 120.300 -0.042 0.000 2.385 23 Y HA 0.524 5.082 4.550 0.014 0.000 0.341 23 Y C -0.195 175.677 175.900 -0.046 0.000 0.965 23 Y CA -1.146 56.927 58.100 -0.045 0.000 1.180 23 Y CB 0.556 38.993 38.460 -0.038 0.000 1.139 23 Y HN 0.556 nan 8.280 nan 0.000 0.502 24 L N 6.308 127.277 121.223 -0.423 0.000 3.083 24 L HA 0.451 4.799 4.340 0.013 0.000 0.286 24 L C 0.671 177.315 176.870 -0.376 0.000 1.307 24 L CA 0.088 54.760 54.840 -0.281 0.000 0.897 24 L CB 0.462 42.411 42.059 -0.183 0.000 1.306 24 L HN 0.773 nan 8.230 nan 0.000 0.569 25 A N -0.324 122.131 122.820 -0.609 0.000 2.498 25 A HA 0.452 4.779 4.320 0.013 0.000 0.238 25 A C 1.045 178.521 177.584 -0.180 0.000 1.225 25 A CA 0.106 51.847 52.037 -0.494 0.000 0.978 25 A CB 0.505 19.031 19.000 -0.791 0.000 1.142 25 A HN 0.394 nan 8.150 nan 0.000 0.552 26 L N -0.543 120.674 121.223 -0.010 0.000 3.184 26 L HA 0.219 4.567 4.340 0.013 0.000 0.283 26 L C -0.205 176.733 176.870 0.113 0.000 1.218 26 L CA -0.222 54.685 54.840 0.113 0.000 1.028 26 L CB 0.355 42.558 42.059 0.239 0.000 1.400 26 L HN 0.293 nan 8.230 nan 0.000 0.591 27 N N 1.293 120.036 118.700 0.071 0.000 2.725 27 N HA -0.192 4.556 4.740 0.013 0.000 0.249 27 N C -0.018 175.589 175.510 0.160 0.000 1.103 27 N CA 0.931 54.059 53.050 0.131 0.000 0.707 27 N CB -1.042 37.584 38.487 0.231 0.000 1.043 27 N HN 0.509 nan 8.380 nan 0.000 0.553 28 E N 0.339 120.617 120.200 0.130 0.000 2.343 28 E HA 0.170 4.528 4.350 0.013 0.000 0.269 28 E C 0.660 177.322 176.600 0.104 0.000 1.047 28 E CA -0.640 55.840 56.400 0.134 0.000 0.874 28 E CB 0.682 30.460 29.700 0.131 0.000 1.033 28 E HN 0.150 nan 8.360 nan 0.000 0.409 29 N N 2.538 121.326 118.700 0.147 0.000 2.454 29 N HA -0.026 4.721 4.740 0.013 0.000 0.254 29 N C -1.781 173.723 175.510 -0.010 0.000 1.228 29 N CA -0.953 52.178 53.050 0.135 0.000 0.900 29 N CB 0.815 39.461 38.487 0.265 0.000 1.089 29 N HN 0.236 nan 8.380 nan 0.000 0.449 30 P HA 0.087 nan 4.420 nan 0.000 0.229 30 P C -0.597 176.427 177.300 -0.459 0.000 1.160 30 P CA 0.895 63.717 63.100 -0.463 0.000 0.777 30 P CB 0.138 31.348 31.700 -0.818 0.000 0.814 31 F N 1.152 121.158 119.950 0.094 0.000 2.422 31 F HA 0.416 4.951 4.527 0.013 0.000 0.333 31 F C -1.845 174.014 175.800 0.098 0.000 1.095 31 F CA -3.342 54.691 58.000 0.056 0.000 1.038 31 F CB -0.053 38.955 39.000 0.014 0.000 1.156 31 F HN -0.241 nan 8.300 nan 0.000 0.483 32 P HA 0.002 nan 4.420 nan 0.000 0.272 32 P C -0.530 176.931 177.300 0.267 0.000 1.230 32 P CA -0.228 63.002 63.100 0.216 0.000 0.788 32 P CB 0.565 32.353 31.700 0.148 0.000 0.949 33 F N 2.667 122.711 119.950 0.157 0.000 2.529 33 F HA 0.216 4.751 4.527 0.013 0.000 0.365 33 F C -1.808 174.078 175.800 0.144 0.000 1.102 33 F CA -1.846 56.279 58.000 0.208 0.000 1.271 33 F CB -0.393 38.726 39.000 0.197 0.000 1.120 33 F HN 0.201 nan 8.300 nan 0.000 0.579 34 P HA -0.012 nan 4.420 nan 0.000 0.265 34 P C 0.289 177.511 177.300 -0.129 0.000 1.193 34 P CA 0.287 63.199 63.100 -0.314 0.000 0.765 34 P CB 0.535 31.934 31.700 -0.501 0.000 0.823 35 E N 1.542 121.714 120.200 -0.047 0.000 2.110 35 E HA -0.191 4.166 4.350 0.013 0.000 0.193 35 E C 0.953 177.554 176.600 0.002 0.000 0.988 35 E CA 1.241 57.652 56.400 0.019 0.000 0.804 35 E CB -0.075 29.625 29.700 -0.000 0.000 0.745 35 E HN 0.520 nan 8.360 nan 0.000 0.458 36 D N 0.722 121.084 120.400 -0.063 0.000 2.149 36 D HA -0.162 4.486 4.640 0.013 0.000 0.198 36 D C 2.031 178.282 176.300 -0.081 0.000 0.990 36 D CA 0.894 54.848 54.000 -0.076 0.000 0.839 36 D CB -0.182 40.545 40.800 -0.121 0.000 0.948 36 D HN 0.214 nan 8.370 nan 0.000 0.460 37 L N 0.155 121.309 121.223 -0.116 0.000 2.179 37 L HA -0.050 4.298 4.340 0.013 0.000 0.208 37 L C 2.450 179.442 176.870 0.203 0.000 1.096 37 L CA 0.269 55.081 54.840 -0.048 0.000 0.779 37 L CB -0.227 41.718 42.059 -0.190 0.000 0.922 37 L HN -0.071 nan 8.230 nan 0.000 0.443 38 V N 0.102 120.200 119.914 0.306 0.000 2.343 38 V HA -0.271 3.856 4.120 0.013 0.000 0.247 38 V C 2.058 178.227 176.094 0.125 0.000 1.051 38 V CA 1.908 64.398 62.300 0.318 0.000 1.036 38 V CB -0.480 31.558 31.823 0.359 0.000 0.654 38 V HN 0.412 nan 8.190 nan 0.000 0.451 39 D N -0.387 120.073 120.400 0.100 0.000 2.144 39 D HA -0.168 4.480 4.640 0.013 0.000 0.200 39 D C 2.139 178.510 176.300 0.117 0.000 0.978 39 D CA 1.273 55.342 54.000 0.116 0.000 0.833 39 D CB -0.182 40.660 40.800 0.070 0.000 0.961 39 D HN 0.579 nan 8.370 nan 0.000 0.470 40 E N 0.459 120.682 120.200 0.039 0.000 2.077 40 E HA -0.145 4.212 4.350 0.013 0.000 0.193 40 E C 2.023 178.594 176.600 -0.049 0.000 0.989 40 E CA 0.726 57.127 56.400 0.003 0.000 0.800 40 E CB 0.159 29.849 29.700 -0.017 0.000 0.746 40 E HN -0.008 nan 8.360 nan 0.000 0.452 41 V N 0.889 120.731 119.914 -0.120 0.000 2.287 41 V HA -0.256 3.871 4.120 0.013 0.000 0.248 41 V C 2.117 178.098 176.094 -0.188 0.000 1.053 41 V CA 2.069 64.192 62.300 -0.296 0.000 1.027 41 V CB -0.687 30.697 31.823 -0.731 0.000 0.646 41 V HN 0.406 nan 8.190 nan 0.000 0.447 42 F N 1.283 121.119 119.950 -0.190 0.000 2.126 42 F HA -0.214 4.321 4.527 0.013 0.000 0.299 42 F C 2.568 178.321 175.800 -0.079 0.000 1.096 42 F CA 2.255 60.187 58.000 -0.113 0.000 1.255 42 F CB -0.356 38.609 39.000 -0.059 0.000 0.997 42 F HN -0.050 nan 8.300 nan 0.000 0.479 43 R N 0.356 120.748 120.500 -0.179 0.000 2.081 43 R HA -0.107 4.241 4.340 0.013 0.000 0.235 43 R C 2.320 178.491 176.300 -0.215 0.000 1.131 43 R CA 1.642 57.604 56.100 -0.230 0.000 0.960 43 R CB -0.229 30.046 30.300 -0.042 0.000 0.856 43 R HN 0.262 nan 8.270 nan 0.000 0.436 44 R N -0.156 120.248 120.500 -0.160 0.000 2.307 44 R HA 0.014 4.362 4.340 0.013 0.000 0.199 44 R C -0.056 176.169 176.300 -0.125 0.000 1.000 44 R CA -0.091 55.935 56.100 -0.124 0.000 1.023 44 R CB -0.049 30.186 30.300 -0.107 0.000 0.908 44 R HN 0.055 nan 8.270 nan 0.000 0.473 45 L N 1.865 122.976 121.223 -0.185 0.000 2.360 45 L HA 0.078 4.426 4.340 0.013 0.000 0.276 45 L C -0.239 176.609 176.870 -0.037 0.000 1.121 45 L CA 0.155 54.930 54.840 -0.107 0.000 0.845 45 L CB 0.705 42.667 42.059 -0.162 0.000 1.143 45 L HN -0.079 nan 8.230 nan 0.000 0.452 46 N N 0.990 119.757 118.700 0.111 0.000 2.469 46 N HA 0.149 4.897 4.740 0.013 0.000 0.253 46 N C 0.781 176.261 175.510 -0.049 0.000 0.970 46 N CA 0.251 53.302 53.050 0.001 0.000 0.940 46 N CB 1.266 39.748 38.487 -0.008 0.000 1.128 46 N HN 0.622 nan 8.380 nan 0.000 0.503 47 S N 1.952 117.617 115.700 -0.058 0.000 2.423 47 S HA -0.146 4.331 4.470 0.013 0.000 0.231 47 S C 1.307 175.851 174.600 -0.093 0.000 1.014 47 S CA 1.008 59.173 58.200 -0.059 0.000 0.965 47 S CB -0.139 63.035 63.200 -0.043 0.000 0.785 47 S HN 0.628 nan 8.310 nan 0.000 0.495 48 D N 2.047 122.387 120.400 -0.099 0.000 2.178 48 D HA 0.086 4.734 4.640 0.013 0.000 0.202 48 D C 1.996 178.198 176.300 -0.164 0.000 0.974 48 D CA 1.086 55.021 54.000 -0.107 0.000 0.841 48 D CB -0.408 40.345 40.800 -0.079 0.000 0.953 48 D HN 0.508 nan 8.370 nan 0.000 0.478 49 A N -0.115 122.551 122.820 -0.257 0.000 2.015 49 A HA -0.048 4.280 4.320 0.013 0.000 0.219 49 A C 2.188 179.479 177.584 -0.487 0.000 1.163 49 A CA 0.595 52.374 52.037 -0.431 0.000 0.646 49 A CB -0.663 17.835 19.000 -0.837 0.000 0.806 49 A HN 0.339 nan 8.150 nan 0.000 0.448 50 L N -0.227 120.773 121.223 -0.370 0.000 2.187 50 L HA -0.207 4.140 4.340 0.013 0.000 0.213 50 L C 2.704 179.448 176.870 -0.210 0.000 1.100 50 L CA 1.702 56.399 54.840 -0.238 0.000 0.765 50 L CB -0.378 41.621 42.059 -0.099 0.000 0.904 50 L HN 0.608 nan 8.230 nan 0.000 0.437 51 R N 1.182 121.563 120.500 -0.198 0.000 2.297 51 R HA 0.086 4.434 4.340 0.013 0.000 0.197 51 R C 0.803 176.949 176.300 -0.256 0.000 0.943 51 R CA 0.062 56.046 56.100 -0.194 0.000 1.038 51 R CB -0.399 29.820 30.300 -0.136 0.000 0.957 51 R HN 0.380 nan 8.270 nan 0.000 0.484 52 I N -2.428 117.992 120.570 -0.250 0.000 2.676 52 I HA 0.361 4.539 4.170 0.013 0.000 0.309 52 I C -0.870 175.024 176.117 -0.370 0.000 0.990 52 I CA -1.599 59.553 61.300 -0.247 0.000 1.168 52 I CB 0.885 38.824 38.000 -0.101 0.000 1.343 52 I HN -0.220 nan 8.210 nan 0.000 0.482 53 Y N 4.069 124.217 120.300 -0.252 0.000 2.730 53 Y HA 0.107 4.665 4.550 0.013 0.000 0.357 53 Y C -0.203 175.554 175.900 -0.239 0.000 1.167 53 Y CA 0.465 58.250 58.100 -0.526 0.000 1.579 53 Y CB -0.696 37.150 38.460 -1.024 0.000 1.262 53 Y HN 0.426 nan 8.280 nan 0.000 0.510 54 Y N 3.430 123.679 120.300 -0.085 0.000 2.335 54 Y HA 0.143 4.701 4.550 0.013 0.000 0.331 54 Y C 0.405 176.473 175.900 0.281 0.000 1.094 54 Y CA -1.078 57.059 58.100 0.062 0.000 1.253 54 Y CB 0.341 38.812 38.460 0.019 0.000 1.203 54 Y HN 0.526 nan 8.280 nan 0.000 0.508 55 D N 2.905 123.154 120.400 -0.251 0.000 2.525 55 D HA -0.009 4.639 4.640 0.013 0.000 0.235 55 D C -0.621 175.728 176.300 0.083 0.000 1.137 55 D CA 0.724 54.691 54.000 -0.055 0.000 0.868 55 D CB 0.864 41.530 40.800 -0.222 0.000 1.180 55 D HN 0.402 nan 8.370 nan 0.000 0.465 56 S N 2.739 118.516 115.700 0.127 0.000 2.774 56 S HA 0.442 4.920 4.470 0.013 0.000 0.297 56 S C -2.790 171.848 174.600 0.064 0.000 1.143 56 S CA -1.351 56.934 58.200 0.142 0.000 1.090 56 S CB 1.130 64.443 63.200 0.187 0.000 1.019 56 S HN 0.144 nan 8.310 nan 0.000 0.482 57 P HA 0.332 nan 4.420 nan 0.000 0.281 57 P C -0.781 176.555 177.300 0.060 0.000 1.249 57 P CA -0.385 62.772 63.100 0.096 0.000 0.810 57 P CB 0.642 32.397 31.700 0.091 0.000 1.008 58 D N -0.182 120.268 120.400 0.083 0.000 2.377 58 D HA 0.162 4.810 4.640 0.013 0.000 0.245 58 D C 1.419 177.739 176.300 0.033 0.000 1.196 58 D CA -0.138 53.875 54.000 0.021 0.000 0.962 58 D CB -0.210 40.627 40.800 0.060 0.000 1.127 58 D HN 0.404 nan 8.370 nan 0.000 0.471 59 E N -0.097 120.112 120.200 0.014 0.000 2.106 59 E HA -0.215 4.143 4.350 0.013 0.000 0.192 59 E C 1.787 178.401 176.600 0.024 0.000 0.984 59 E CA 1.711 58.121 56.400 0.016 0.000 0.806 59 E CB -0.979 28.725 29.700 0.008 0.000 0.750 59 E HN 0.773 nan 8.360 nan 0.000 0.458 60 E N -0.587 119.635 120.200 0.037 0.000 2.077 60 E HA -0.146 4.211 4.350 0.013 0.000 0.193 60 E C 2.180 178.791 176.600 0.019 0.000 0.989 60 E CA 1.247 57.666 56.400 0.032 0.000 0.800 60 E CB -0.135 29.593 29.700 0.047 0.000 0.746 60 E HN 0.415 nan 8.360 nan 0.000 0.452 61 L N 1.088 122.326 121.223 0.025 0.000 2.046 61 L HA -0.190 4.158 4.340 0.013 0.000 0.208 61 L C 2.034 178.897 176.870 -0.012 0.000 1.077 61 L CA 1.464 56.301 54.840 -0.004 0.000 0.747 61 L CB -0.474 41.588 42.059 0.004 0.000 0.896 61 L HN 0.204 nan 8.230 nan 0.000 0.432 62 I N -0.215 120.360 120.570 0.007 0.000 2.179 62 I HA -0.255 3.923 4.170 0.013 0.000 0.242 62 I C 2.654 178.767 176.117 -0.005 0.000 1.088 62 I CA 1.295 62.597 61.300 0.004 0.000 1.357 62 I CB -1.625 36.388 38.000 0.021 0.000 1.051 62 I HN 0.270 nan 8.210 nan 0.000 0.409 63 E N 0.690 120.891 120.200 0.002 0.000 2.070 63 E HA -0.260 4.098 4.350 0.013 0.000 0.197 63 E C 2.211 178.812 176.600 0.002 0.000 1.004 63 E CA 1.609 58.011 56.400 0.003 0.000 0.805 63 E CB -0.394 29.311 29.700 0.008 0.000 0.744 63 E HN 0.580 nan 8.360 nan 0.000 0.451 64 K N -0.544 119.855 120.400 -0.003 0.000 2.103 64 K HA 0.055 4.383 4.320 0.013 0.000 0.204 64 K C 2.285 178.886 176.600 0.002 0.000 1.052 64 K CA 1.206 57.494 56.287 0.001 0.000 0.945 64 K CB -0.231 32.261 32.500 -0.013 0.000 0.722 64 K HN 0.250 nan 8.250 nan 0.000 0.443 65 I N 1.144 121.687 120.570 -0.045 0.000 2.226 65 I HA -0.292 3.886 4.170 0.013 0.000 0.245 65 I C 2.098 178.203 176.117 -0.019 0.000 1.100 65 I CA 1.195 62.432 61.300 -0.105 0.000 1.374 65 I CB -0.194 37.643 38.000 -0.271 0.000 1.057 65 I HN 0.118 nan 8.210 nan 0.000 0.413 66 L N -0.259 120.954 121.223 -0.018 0.000 2.046 66 L HA -0.232 4.115 4.340 0.013 0.000 0.208 66 L C 2.760 179.630 176.870 0.001 0.000 1.077 66 L CA 1.564 56.392 54.840 -0.019 0.000 0.747 66 L CB -0.629 41.414 42.059 -0.026 0.000 0.896 66 L HN 0.263 nan 8.230 nan 0.000 0.432 67 S N -0.787 114.930 115.700 0.028 0.000 2.383 67 S HA -0.281 4.197 4.470 0.013 0.000 0.229 67 S C 2.112 176.771 174.600 0.099 0.000 1.030 67 S CA 1.318 59.549 58.200 0.051 0.000 1.002 67 S CB -0.407 62.826 63.200 0.054 0.000 0.829 67 S HN 0.482 nan 8.310 nan 0.000 0.467 68 Y N 1.614 121.905 120.300 -0.015 0.000 2.242 68 Y HA 0.078 4.636 4.550 0.013 0.000 0.291 68 Y C 1.866 177.777 175.900 0.019 0.000 1.137 68 Y CA 1.468 59.575 58.100 0.011 0.000 1.181 68 Y CB -0.456 37.994 38.460 -0.016 0.000 0.989 68 Y HN 0.276 nan 8.280 nan 0.000 0.527 69 L N -0.262 120.919 121.223 -0.070 0.000 2.109 69 L HA -0.133 4.214 4.340 0.013 0.000 0.207 69 L C 0.732 177.533 176.870 -0.116 0.000 1.086 69 L CA 1.529 56.279 54.840 -0.151 0.000 0.760 69 L CB -0.485 41.526 42.059 -0.080 0.000 0.910 69 L HN 0.154 nan 8.230 nan 0.000 0.437 70 D N 0.626 120.988 120.400 -0.062 0.000 2.705 70 D HA -0.150 4.498 4.640 0.013 0.000 0.240 70 D C 0.153 176.445 176.300 -0.013 0.000 1.137 70 D CA 0.900 54.883 54.000 -0.029 0.000 0.677 70 D CB -0.608 40.177 40.800 -0.024 0.000 1.049 70 D HN 0.472 nan 8.370 nan 0.000 0.427 71 T N -3.591 110.941 114.554 -0.037 0.000 2.938 71 T HA 0.554 4.912 4.350 0.013 0.000 0.285 71 T C 0.863 175.578 174.700 0.026 0.000 1.028 71 T CA -0.650 61.458 62.100 0.013 0.000 1.005 71 T CB 1.756 70.536 68.868 -0.146 0.000 1.157 71 T HN -0.162 nan 8.240 nan 0.000 0.550 72 D N -0.526 119.962 120.400 0.146 0.000 2.327 72 D HA 0.131 4.779 4.640 0.013 0.000 0.205 72 D C 1.269 177.653 176.300 0.139 0.000 0.989 72 D CA 0.621 54.697 54.000 0.127 0.000 0.873 72 D CB 0.024 40.905 40.800 0.136 0.000 0.955 72 D HN 0.664 nan 8.370 nan 0.000 0.515 73 F N -0.457 119.508 119.950 0.025 0.000 2.721 73 F HA 0.351 4.885 4.527 0.013 0.000 0.301 73 F C 0.309 176.131 175.800 0.036 0.000 1.096 73 F CA -0.541 57.476 58.000 0.029 0.000 1.308 73 F CB -0.464 38.554 39.000 0.029 0.000 1.086 73 F HN -0.316 nan 8.300 nan 0.000 0.587 74 L N 2.030 122.904 121.223 -0.582 0.000 2.334 74 L HA 0.490 4.838 4.340 0.013 0.000 0.277 74 L C 0.543 177.320 176.870 -0.154 0.000 1.075 74 L CA -0.701 53.886 54.840 -0.422 0.000 0.804 74 L CB 1.469 43.231 42.059 -0.495 0.000 1.174 74 L HN 0.350 nan 8.230 nan 0.000 0.438 75 S N 1.253 116.911 115.700 -0.070 0.000 2.751 75 S HA 0.360 4.837 4.470 0.013 0.000 0.310 75 S C 0.705 175.303 174.600 -0.004 0.000 1.128 75 S CA -0.797 57.391 58.200 -0.021 0.000 0.931 75 S CB 1.550 64.756 63.200 0.010 0.000 1.177 75 S HN 0.716 nan 8.310 nan 0.000 0.530 76 K N 0.599 121.006 120.400 0.011 0.000 2.211 76 K HA -0.129 4.199 4.320 0.013 0.000 0.204 76 K C 0.633 177.258 176.600 0.043 0.000 1.047 76 K CA 1.585 57.887 56.287 0.024 0.000 0.935 76 K CB -0.738 31.776 32.500 0.022 0.000 0.728 76 K HN 0.462 nan 8.250 nan 0.000 0.452 77 N N 1.207 119.935 118.700 0.046 0.000 2.521 77 N HA -0.036 4.712 4.740 0.013 0.000 0.188 77 N C 0.169 175.734 175.510 0.093 0.000 1.146 77 N CA 0.646 53.736 53.050 0.066 0.000 0.893 77 N CB 0.004 38.528 38.487 0.061 0.000 0.975 77 N HN 0.480 nan 8.380 nan 0.000 0.451 78 N N -0.607 118.141 118.700 0.080 0.000 2.236 78 N HA 0.104 4.851 4.740 0.013 0.000 0.196 78 N C -0.778 174.802 175.510 0.117 0.000 1.114 78 N CA -0.008 53.102 53.050 0.100 0.000 0.859 78 N CB 1.046 39.558 38.487 0.041 0.000 0.982 78 N HN -0.138 nan 8.380 nan 0.000 0.493 79 V N -0.313 119.669 119.914 0.114 0.000 2.709 79 V HA 0.534 4.662 4.120 0.013 0.000 0.308 79 V C -0.376 175.812 176.094 0.156 0.000 1.062 79 V CA -0.690 61.691 62.300 0.136 0.000 0.901 79 V CB 1.837 33.719 31.823 0.100 0.000 1.003 79 V HN -0.090 nan 8.190 nan 0.000 0.425 80 S N 1.947 117.761 115.700 0.190 0.000 2.720 80 S HA 0.908 5.386 4.470 0.013 0.000 0.287 80 S C -1.005 173.750 174.600 0.259 0.000 1.168 80 S CA -0.156 58.181 58.200 0.228 0.000 0.832 80 S CB 2.106 65.506 63.200 0.332 0.000 1.166 80 S HN 1.271 nan 8.310 nan 0.000 0.493 81 V N -0.625 119.470 119.914 0.301 0.000 3.046 81 V HA 1.071 5.199 4.120 0.013 0.000 0.316 81 V C 0.095 176.395 176.094 0.344 0.000 1.104 81 V CA -0.272 62.205 62.300 0.296 0.000 1.006 81 V CB 1.127 33.086 31.823 0.226 0.000 1.058 81 V HN 1.110 nan 8.190 nan 0.000 0.440 82 G N 0.294 109.266 108.800 0.287 0.000 2.619 82 G HA2 0.425 4.393 3.960 0.013 0.000 0.296 82 G HA3 0.425 4.393 3.960 0.013 0.000 0.296 82 G C -1.125 173.883 174.900 0.180 0.000 1.334 82 G CA -0.944 44.315 45.100 0.264 0.000 0.934 82 G HN 0.900 nan 8.290 nan 0.000 0.476 83 N N 0.634 119.412 118.700 0.130 0.000 2.744 83 N HA 0.450 5.198 4.740 0.013 0.000 0.290 83 N C 0.765 176.327 175.510 0.087 0.000 1.206 83 N CA 1.204 54.305 53.050 0.084 0.000 1.119 83 N CB -0.585 37.926 38.487 0.039 0.000 1.449 83 N HN 1.384 nan 8.380 nan 0.000 0.514 84 G N 0.981 109.850 108.800 0.115 0.000 2.733 84 G HA2 -0.087 3.881 3.960 0.013 0.000 0.686 84 G HA3 -0.087 3.881 3.960 0.013 0.000 0.686 84 G C 0.787 175.778 174.900 0.151 0.000 1.373 84 G CA -0.304 44.874 45.100 0.130 0.000 0.838 84 G HN 0.709 nan 8.290 nan 0.000 0.588 85 A N -0.021 122.883 122.820 0.140 0.000 2.024 85 A HA 0.008 4.336 4.320 0.013 0.000 0.220 85 A C 2.064 179.777 177.584 0.214 0.000 1.164 85 A CA 2.507 54.627 52.037 0.139 0.000 0.643 85 A CB -0.403 18.638 19.000 0.068 0.000 0.806 85 A HN 0.811 nan 8.150 nan 0.000 0.451 86 D N -0.464 120.082 120.400 0.243 0.000 2.133 86 D HA -0.187 4.461 4.640 0.013 0.000 0.195 86 D C 1.881 178.295 176.300 0.191 0.000 0.997 86 D CA 1.567 55.771 54.000 0.341 0.000 0.840 86 D CB -0.284 40.725 40.800 0.349 0.000 0.947 86 D HN 0.719 nan 8.370 nan 0.000 0.452 87 E N -0.141 120.125 120.200 0.110 0.000 2.153 87 E HA -0.135 4.223 4.350 0.013 0.000 0.194 87 E C 2.219 178.971 176.600 0.253 0.000 0.988 87 E CA 0.504 56.948 56.400 0.074 0.000 0.811 87 E CB -0.020 29.715 29.700 0.059 0.000 0.746 87 E HN 0.289 nan 8.360 nan 0.000 0.466 88 I N 0.541 121.290 120.570 0.299 0.000 2.202 88 I HA -0.271 3.906 4.170 0.013 0.000 0.242 88 I C 2.332 178.697 176.117 0.414 0.000 1.091 88 I CA 0.828 62.351 61.300 0.372 0.000 1.368 88 I CB -0.197 37.932 38.000 0.214 0.000 1.058 88 I HN 0.145 nan 8.210 nan 0.000 0.410 89 I N -0.151 120.649 120.570 0.383 0.000 2.151 89 I HA -0.374 3.804 4.170 0.013 0.000 0.243 89 I C 2.607 178.941 176.117 0.362 0.000 1.080 89 I CA 1.845 63.380 61.300 0.392 0.000 1.339 89 I CB -0.510 37.705 38.000 0.358 0.000 1.039 89 I HN 0.187 nan 8.210 nan 0.000 0.409 90 Y N 0.892 121.258 120.300 0.109 0.000 2.128 90 Y HA -0.263 4.295 4.550 0.013 0.000 0.284 90 Y C 2.468 178.426 175.900 0.096 0.000 1.154 90 Y CA 1.835 59.910 58.100 -0.042 0.000 1.149 90 Y CB -0.300 37.956 38.460 -0.340 0.000 0.976 90 Y HN -0.118 nan 8.280 nan 0.000 0.505 91 V N 0.382 120.533 119.914 0.395 0.000 2.307 91 V HA -0.376 3.752 4.120 0.013 0.000 0.245 91 V C 2.376 178.664 176.094 0.323 0.000 1.045 91 V CA 2.284 64.771 62.300 0.312 0.000 1.024 91 V CB -0.652 31.353 31.823 0.304 0.000 0.651 91 V HN 0.477 nan 8.190 nan 0.000 0.449 92 M N -1.217 118.666 119.600 0.472 0.000 2.144 92 M HA -0.273 4.215 4.480 0.013 0.000 0.260 92 M C 2.248 178.883 176.300 0.559 0.000 1.067 92 M CA 2.058 57.709 55.300 0.585 0.000 1.095 92 M CB -0.436 32.568 32.600 0.674 0.000 1.365 92 M HN 0.293 nan 8.290 nan 0.000 0.406 93 M N -0.279 119.587 119.600 0.444 0.000 2.279 93 M HA -0.170 4.318 4.480 0.013 0.000 0.264 93 M C 1.854 178.271 176.300 0.195 0.000 1.062 93 M CA 1.283 56.782 55.300 0.333 0.000 1.099 93 M CB -0.338 32.376 32.600 0.190 0.000 1.394 93 M HN 0.312 nan 8.290 nan 0.000 0.426 94 L N -0.906 120.385 121.223 0.113 0.000 2.313 94 L HA -0.094 4.254 4.340 0.013 0.000 0.214 94 L C 2.321 179.211 176.870 0.032 0.000 1.119 94 L CA 0.619 55.486 54.840 0.045 0.000 0.809 94 L CB -0.415 41.650 42.059 0.010 0.000 0.933 94 L HN 0.390 nan 8.230 nan 0.000 0.449 95 M N -1.333 118.296 119.600 0.048 0.000 2.334 95 M HA 0.073 4.561 4.480 0.013 0.000 0.266 95 M C 0.145 176.247 176.300 -0.331 0.000 1.082 95 M CA 1.064 56.252 55.300 -0.186 0.000 1.141 95 M CB 0.243 32.655 32.600 -0.314 0.000 1.380 95 M HN -0.021 nan 8.290 nan 0.000 0.440 96 F N 0.221 120.189 119.950 0.029 0.000 2.483 96 F HA 0.200 4.735 4.527 0.015 0.000 0.329 96 F C 1.171 176.995 175.800 0.040 0.000 1.064 96 F CA -0.930 57.083 58.000 0.022 0.000 0.986 96 F CB 0.623 39.633 39.000 0.017 0.000 1.218 96 F HN -0.103 nan 8.300 nan 0.000 0.484 97 D N 0.106 120.639 120.400 0.222 0.000 2.144 97 D HA -0.081 4.567 4.640 0.013 0.000 0.200 97 D C 0.622 177.008 176.300 0.143 0.000 0.978 97 D CA 1.405 55.488 54.000 0.138 0.000 0.833 97 D CB 0.191 41.052 40.800 0.101 0.000 0.961 97 D HN 0.323 nan 8.370 nan 0.000 0.470 98 R N -0.407 120.191 120.500 0.164 0.000 2.626 98 R HA 0.364 4.712 4.340 0.013 0.000 0.274 98 R C -1.494 174.882 176.300 0.126 0.000 1.031 98 R CA -0.411 55.765 56.100 0.127 0.000 0.898 98 R CB 1.687 32.025 30.300 0.062 0.000 1.222 98 R HN -0.223 nan 8.270 nan 0.000 0.455 99 S N 1.997 117.807 115.700 0.183 0.000 2.489 99 S HA 0.537 5.014 4.470 0.013 0.000 0.291 99 S C -0.958 173.654 174.600 0.021 0.000 1.151 99 S CA -0.622 57.721 58.200 0.239 0.000 1.082 99 S CB 1.818 65.348 63.200 0.550 0.000 1.019 99 S HN 0.324 nan 8.310 nan 0.000 0.492 100 V N 4.710 124.572 119.914 -0.086 0.000 2.588 100 V HA 0.743 4.871 4.120 0.013 0.000 0.304 100 V C -0.955 174.869 176.094 -0.451 0.000 1.042 100 V CA -0.688 61.369 62.300 -0.405 0.000 0.877 100 V CB 0.876 32.516 31.823 -0.306 0.000 0.996 100 V HN 0.868 nan 8.190 nan 0.000 0.425 101 F N 1.952 121.618 119.950 -0.473 0.000 2.711 101 F HA 0.838 5.373 4.527 0.013 0.000 0.313 101 F C -1.525 173.918 175.800 -0.596 0.000 1.141 101 F CA -1.572 56.093 58.000 -0.559 0.000 0.941 101 F CB 1.544 40.509 39.000 -0.059 0.000 1.349 101 F HN 0.209 nan 8.300 nan 0.000 0.464 102 F N 1.010 121.209 119.950 0.414 0.000 2.676 102 F HA 0.544 5.077 4.527 0.010 0.000 0.371 102 F C -2.778 173.200 175.800 0.297 0.000 1.141 102 F CA -2.668 55.497 58.000 0.275 0.000 1.133 102 F CB 1.173 40.290 39.000 0.196 0.000 1.376 102 F HN 0.060 nan 8.300 nan 0.000 0.491 103 P HA 0.059 nan 4.420 nan 0.000 0.266 103 P C -2.456 174.990 177.300 0.243 0.000 1.195 103 P CA -0.875 62.401 63.100 0.293 0.000 0.768 103 P CB 0.051 31.904 31.700 0.254 0.000 0.838 104 P HA 0.127 nan 4.420 nan 0.000 0.276 104 P C -0.407 176.955 177.300 0.103 0.000 1.243 104 P CA 0.399 63.549 63.100 0.083 0.000 0.768 104 P CB 0.752 32.402 31.700 -0.083 0.000 0.856 105 T N 2.253 116.875 114.554 0.114 0.000 2.696 105 T HA 0.271 4.629 4.350 0.013 0.000 0.291 105 T C -1.287 173.418 174.700 0.009 0.000 1.095 105 T CA -0.507 61.681 62.100 0.147 0.000 1.026 105 T CB 0.335 69.404 68.868 0.337 0.000 1.390 105 T HN 0.130 nan 8.240 nan 0.000 0.513 106 Y N 2.295 122.396 120.300 -0.331 0.000 2.721 106 Y HA 0.191 4.748 4.550 0.012 0.000 0.329 106 Y C 1.827 177.349 175.900 -0.631 0.000 1.211 106 Y CA 0.176 57.911 58.100 -0.609 0.000 1.512 106 Y CB 0.524 38.312 38.460 -1.120 0.000 1.249 106 Y HN 0.662 nan 8.280 nan 0.000 0.549 107 S N 1.903 117.237 115.700 -0.610 0.000 2.447 107 S HA -0.168 4.310 4.470 0.013 0.000 0.233 107 S C 1.864 175.903 174.600 -0.935 0.000 1.006 107 S CA 1.141 58.977 58.200 -0.606 0.000 0.957 107 S CB -0.936 62.023 63.200 -0.402 0.000 0.773 107 S HN 0.762 nan 8.310 nan 0.000 0.507 108 C N 0.706 119.087 119.300 -1.531 0.000 2.481 108 C HA 0.187 4.654 4.460 0.013 0.000 0.275 108 C C 2.174 176.444 174.990 -1.200 0.000 1.419 108 C CA -0.299 57.791 59.018 -1.547 0.000 1.773 108 C CB -1.693 24.945 27.740 -1.836 0.000 1.862 108 C HN 0.580 nan 8.230 nan 0.000 0.530 109 Y N 1.251 120.939 120.300 -1.020 0.000 2.114 109 Y HA -0.158 4.399 4.550 0.011 0.000 0.284 109 Y C 2.686 177.981 175.900 -1.008 0.000 1.143 109 Y CA 1.256 58.694 58.100 -1.104 0.000 1.135 109 Y CB -1.059 36.409 38.460 -1.653 0.000 0.980 109 Y HN 0.276 nan 8.280 nan 0.000 0.499 110 R N 0.417 120.487 120.500 -0.718 0.000 2.073 110 R HA -0.148 4.200 4.340 0.013 0.000 0.234 110 R C 2.240 178.370 176.300 -0.284 0.000 1.134 110 R CA 1.669 57.514 56.100 -0.425 0.000 0.952 110 R CB -0.543 29.666 30.300 -0.152 0.000 0.850 110 R HN 0.328 nan 8.270 nan 0.000 0.433 111 I N 0.381 120.744 120.570 -0.344 0.000 2.163 111 I HA -0.313 3.865 4.170 0.013 0.000 0.243 111 I C 1.936 178.069 176.117 0.026 0.000 1.085 111 I CA 1.319 62.510 61.300 -0.183 0.000 1.347 111 I CB -0.322 37.384 38.000 -0.489 0.000 1.044 111 I HN 0.129 nan 8.210 nan 0.000 0.408 112 F N 0.916 120.801 119.950 -0.109 0.000 2.163 112 F HA -0.069 4.466 4.527 0.014 0.000 0.297 112 F C 2.641 178.371 175.800 -0.115 0.000 1.094 112 F CA 0.691 58.657 58.000 -0.057 0.000 1.290 112 F CB -1.531 37.450 39.000 -0.031 0.000 1.017 112 F HN 0.006 nan 8.300 nan 0.000 0.483 113 A N 0.352 123.189 122.820 0.029 0.000 1.873 113 A HA -0.261 4.067 4.320 0.013 0.000 0.218 113 A C 2.321 179.943 177.584 0.064 0.000 1.193 113 A CA 2.110 54.142 52.037 -0.007 0.000 0.629 113 A CB -0.769 18.066 19.000 -0.275 0.000 0.826 113 A HN 0.342 nan 8.150 nan 0.000 0.447 114 K N -0.615 119.810 120.400 0.041 0.000 2.097 114 K HA 0.024 4.352 4.320 0.013 0.000 0.205 114 K C 2.359 179.040 176.600 0.135 0.000 1.050 114 K CA 0.915 57.289 56.287 0.146 0.000 0.938 114 K CB -0.323 32.267 32.500 0.150 0.000 0.718 114 K HN 0.453 nan 8.250 nan 0.000 0.442 115 A N 1.298 124.212 122.820 0.157 0.000 1.865 115 A HA -0.156 4.172 4.320 0.013 0.000 0.217 115 A C 2.244 179.882 177.584 0.090 0.000 1.191 115 A CA 2.148 54.283 52.037 0.164 0.000 0.623 115 A CB -0.774 18.389 19.000 0.272 0.000 0.826 115 A HN 0.234 nan 8.150 nan 0.000 0.444 116 V N -3.487 116.434 119.914 0.011 0.000 3.649 116 V HA 0.505 4.632 4.120 0.013 0.000 0.275 116 V C 1.269 177.374 176.094 0.018 0.000 1.281 116 V CA 0.722 62.992 62.300 -0.050 0.000 1.143 116 V CB -0.938 30.729 31.823 -0.260 0.000 0.892 116 V HN 1.701 nan 8.190 nan 0.000 0.441 117 G N 0.368 109.211 108.800 0.072 0.000 2.221 117 G HA2 -0.097 3.871 3.960 0.013 0.000 0.265 117 G HA3 -0.097 3.871 3.960 0.013 0.000 0.265 117 G C 0.325 175.299 174.900 0.124 0.000 1.041 117 G CA 0.348 45.509 45.100 0.102 0.000 0.807 117 G HN 1.714 nan 8.290 nan 0.000 0.502 118 A N -0.313 122.602 122.820 0.158 0.000 2.425 118 A HA 0.607 4.935 4.320 0.013 0.000 0.249 118 A C 0.790 178.550 177.584 0.293 0.000 1.084 118 A CA 0.546 52.702 52.037 0.199 0.000 0.781 118 A CB 0.413 19.538 19.000 0.208 0.000 1.019 118 A HN 0.817 nan 8.150 nan 0.000 0.490 119 K N 1.530 122.052 120.400 0.204 0.000 2.379 119 K HA 0.408 4.736 4.320 0.013 0.000 0.284 119 K C -0.961 175.779 176.600 0.233 0.000 1.044 119 K CA 0.104 56.476 56.287 0.142 0.000 0.974 119 K CB 0.056 32.592 32.500 0.061 0.000 0.962 119 K HN 0.608 nan 8.250 nan 0.000 0.474 120 F N 2.490 122.451 119.950 0.019 0.000 2.626 120 F HA 0.587 5.120 4.527 0.011 0.000 0.311 120 F C -1.991 173.710 175.800 -0.165 0.000 1.088 120 F CA -1.553 56.409 58.000 -0.063 0.000 0.949 120 F CB 0.952 39.964 39.000 0.020 0.000 1.322 120 F HN 0.253 nan 8.300 nan 0.000 0.461 121 L N 2.159 123.271 121.223 -0.184 0.000 2.376 121 L HA 0.526 4.874 4.340 0.013 0.000 0.275 121 L C -1.094 175.564 176.870 -0.353 0.000 0.987 121 L CA -0.344 54.348 54.840 -0.248 0.000 0.828 121 L CB 1.849 43.802 42.059 -0.176 0.000 1.249 121 L HN 0.800 nan 8.230 nan 0.000 0.409 122 E N 4.328 124.424 120.200 -0.172 0.000 2.113 122 E HA 0.527 4.884 4.350 0.013 0.000 0.273 122 E C -1.391 175.222 176.600 0.022 0.000 0.924 122 E CA -0.527 55.821 56.400 -0.087 0.000 0.764 122 E CB 1.856 31.653 29.700 0.162 0.000 1.104 122 E HN 0.442 nan 8.360 nan 0.000 0.406 123 V N 5.631 125.596 119.914 0.085 0.000 2.444 123 V HA 0.314 4.442 4.120 0.013 0.000 0.294 123 V C -2.245 174.044 176.094 0.326 0.000 1.022 123 V CA -2.223 60.202 62.300 0.208 0.000 0.850 123 V CB 1.472 33.452 31.823 0.261 0.000 0.992 123 V HN 0.574 nan 8.190 nan 0.000 0.426 124 P HA 0.194 nan 4.420 nan 0.000 0.271 124 P C -0.046 177.382 177.300 0.214 0.000 1.216 124 P CA -0.153 63.086 63.100 0.232 0.000 0.776 124 P CB 0.727 32.524 31.700 0.162 0.000 0.881 125 L N 1.605 122.965 121.223 0.228 0.000 2.499 125 L HA 0.034 4.382 4.340 0.013 0.000 0.281 125 L C 1.700 178.623 176.870 0.089 0.000 1.234 125 L CA 0.215 55.147 54.840 0.153 0.000 0.839 125 L CB -0.409 41.773 42.059 0.205 0.000 1.104 125 L HN 0.498 nan 8.230 nan 0.000 0.500 126 T N -0.863 113.719 114.554 0.047 0.000 2.701 126 T HA 0.152 4.510 4.350 0.013 0.000 0.303 126 T C 1.311 176.015 174.700 0.006 0.000 1.030 126 T CA -0.029 62.084 62.100 0.022 0.000 1.010 126 T CB 0.721 69.591 68.868 0.004 0.000 1.007 126 T HN 0.694 nan 8.240 nan 0.000 0.532 127 K N 0.189 120.585 120.400 -0.008 0.000 2.160 127 K HA -0.145 4.183 4.320 0.013 0.000 0.206 127 K C 1.483 178.046 176.600 -0.063 0.000 1.047 127 K CA 2.081 58.349 56.287 -0.032 0.000 0.930 127 K CB -1.141 31.337 32.500 -0.036 0.000 0.720 127 K HN 0.847 nan 8.250 nan 0.000 0.450 128 D N -0.025 120.340 120.400 -0.059 0.000 2.358 128 D HA 0.189 4.837 4.640 0.013 0.000 0.224 128 D C 0.068 176.287 176.300 -0.137 0.000 1.123 128 D CA 0.075 54.023 54.000 -0.086 0.000 0.833 128 D CB 0.025 40.791 40.800 -0.057 0.000 0.946 128 D HN 0.386 nan 8.370 nan 0.000 0.505 129 L N 0.049 121.191 121.223 -0.136 0.000 4.040 129 L HA -0.285 4.063 4.340 0.013 0.000 0.410 129 L C 0.183 177.039 176.870 -0.023 0.000 1.187 129 L CA 0.784 55.489 54.840 -0.224 0.000 0.956 129 L CB -1.510 40.075 42.059 -0.791 0.000 2.022 129 L HN 0.117 nan 8.230 nan 0.000 0.897 130 R N 0.291 120.822 120.500 0.052 0.000 2.536 130 R HA 0.637 4.985 4.340 0.013 0.000 0.279 130 R C 0.334 176.690 176.300 0.094 0.000 1.001 130 R CA -1.027 55.156 56.100 0.139 0.000 1.027 130 R CB 1.441 31.776 30.300 0.059 0.000 1.096 130 R HN 0.073 nan 8.270 nan 0.000 0.502 131 I N 4.434 125.014 120.570 0.016 0.000 2.618 131 I HA 0.028 4.206 4.170 0.013 0.000 0.284 131 I C -1.463 174.485 176.117 -0.281 0.000 1.146 131 I CA -1.344 59.743 61.300 -0.355 0.000 1.425 131 I CB 0.282 37.952 38.000 -0.550 0.000 1.383 131 I HN 0.301 nan 8.210 nan 0.000 0.562 132 P HA 0.179 nan 4.420 nan 0.000 0.276 132 P C -0.880 176.357 177.300 -0.105 0.000 1.261 132 P CA -0.571 62.454 63.100 -0.125 0.000 0.800 132 P CB 0.581 32.262 31.700 -0.031 0.000 1.066 133 E N -0.511 119.665 120.200 -0.039 0.000 2.366 133 E HA 0.303 4.661 4.350 0.013 0.000 0.266 133 E C -0.368 176.242 176.600 0.018 0.000 1.015 133 E CA 0.216 56.606 56.400 -0.015 0.000 0.906 133 E CB 0.341 30.038 29.700 -0.004 0.000 0.979 133 E HN 0.137 nan 8.360 nan 0.000 0.443 134 V N 3.722 123.655 119.914 0.031 0.000 3.012 134 V HA 0.322 4.450 4.120 0.013 0.000 0.307 134 V C -1.474 174.647 176.094 0.046 0.000 1.166 134 V CA -0.943 61.398 62.300 0.069 0.000 0.974 134 V CB 2.389 34.311 31.823 0.166 0.000 1.040 134 V HN 0.657 nan 8.190 nan 0.000 0.428 135 N N 4.331 123.053 118.700 0.036 0.000 2.521 135 N HA 0.477 5.225 4.740 0.013 0.000 0.236 135 N C -0.720 174.803 175.510 0.023 0.000 1.067 135 N CA 0.080 53.144 53.050 0.023 0.000 0.939 135 N CB 0.674 39.170 38.487 0.016 0.000 1.201 135 N HN 0.766 nan 8.380 nan 0.000 0.511 136 V N 0.266 120.195 119.914 0.024 0.000 3.074 136 V HA 1.092 5.219 4.120 0.013 0.000 0.314 136 V C 0.512 176.618 176.094 0.020 0.000 1.117 136 V CA -0.628 61.684 62.300 0.020 0.000 1.014 136 V CB 1.481 33.318 31.823 0.023 0.000 1.057 136 V HN 0.515 nan 8.190 nan 0.000 0.438 137 G N 0.040 108.855 108.800 0.025 0.000 2.570 137 G HA2 0.667 4.635 3.960 0.013 0.000 0.310 137 G HA3 0.667 4.635 3.960 0.013 0.000 0.310 137 G C -0.517 174.419 174.900 0.060 0.000 1.266 137 G CA -0.005 45.117 45.100 0.037 0.000 0.825 137 G HN 1.379 nan 8.290 nan 0.000 0.483 138 E N -1.040 119.206 120.200 0.077 0.000 2.452 138 E HA 0.479 4.837 4.350 0.013 0.000 0.261 138 E C 1.361 178.034 176.600 0.121 0.000 0.987 138 E CA 1.019 57.488 56.400 0.116 0.000 0.926 138 E CB 0.206 29.970 29.700 0.106 0.000 0.934 138 E HN 2.628 nan 8.360 nan 0.000 0.452 139 G N 2.099 111.009 108.800 0.183 0.000 2.284 139 G HA2 -0.189 3.779 3.960 0.013 0.000 0.216 139 G HA3 -0.189 3.779 3.960 0.013 0.000 0.216 139 G C 0.183 175.214 174.900 0.218 0.000 1.009 139 G CA 0.146 45.361 45.100 0.192 0.000 0.625 139 G HN 0.718 nan 8.290 nan 0.000 0.501 140 D N 0.303 120.777 120.400 0.124 0.000 2.264 140 D HA 0.535 5.183 4.640 0.013 0.000 0.249 140 D C -0.080 176.114 176.300 -0.178 0.000 1.070 140 D CA -0.022 53.987 54.000 0.014 0.000 0.912 140 D CB 2.498 43.285 40.800 -0.022 0.000 1.193 140 D HN 0.444 nan 8.370 nan 0.000 0.427 141 V N 1.815 121.493 119.914 -0.393 0.000 2.448 141 V HA 0.334 4.462 4.120 0.013 0.000 0.295 141 V C -0.940 174.813 176.094 -0.568 0.000 1.025 141 V CA -0.510 61.336 62.300 -0.756 0.000 0.859 141 V CB 1.639 32.631 31.823 -1.384 0.000 0.988 141 V HN 0.261 nan 8.190 nan 0.000 0.431 142 V N 7.923 127.542 119.914 -0.491 0.000 2.347 142 V HA 0.464 4.592 4.120 0.013 0.000 0.280 142 V C -0.420 175.434 176.094 -0.399 0.000 1.021 142 V CA -0.403 61.695 62.300 -0.337 0.000 0.847 142 V CB 1.067 32.814 31.823 -0.126 0.000 0.990 142 V HN 0.747 nan 8.190 nan 0.000 0.444 143 F N 5.623 125.473 119.950 -0.168 0.000 2.421 143 F HA 0.537 5.070 4.527 0.011 0.000 0.358 143 F C 0.404 176.179 175.800 -0.041 0.000 1.115 143 F CA -0.405 57.459 58.000 -0.226 0.000 1.160 143 F CB 0.701 39.266 39.000 -0.725 0.000 1.123 143 F HN 0.291 nan 8.300 nan 0.000 0.508 144 I N 6.082 126.759 120.570 0.178 0.000 2.466 144 I HA 0.290 4.468 4.170 0.013 0.000 0.279 144 I C -2.573 173.684 176.117 0.234 0.000 1.033 144 I CA -2.229 59.177 61.300 0.176 0.000 1.123 144 I CB 1.533 39.516 38.000 -0.029 0.000 1.237 144 I HN 0.265 nan 8.210 nan 0.000 0.460 145 P HA 0.197 nan 4.420 nan 0.000 0.276 145 P C -0.854 176.612 177.300 0.277 0.000 1.230 145 P CA -0.283 62.996 63.100 0.298 0.000 0.776 145 P CB 0.600 32.480 31.700 0.299 0.000 0.888 146 N N 2.981 121.774 118.700 0.156 0.000 2.594 146 N HA 0.344 5.092 4.740 0.013 0.000 0.280 146 N C -2.912 172.609 175.510 0.017 0.000 1.156 146 N CA -2.181 50.907 53.050 0.063 0.000 0.831 146 N CB 0.804 39.286 38.487 -0.008 0.000 1.379 146 N HN 0.086 nan 8.380 nan 0.000 0.536 147 P HA 0.053 nan 4.420 nan 0.000 0.267 147 P C -0.406 176.881 177.300 -0.021 0.000 1.200 147 P CA -0.083 62.942 63.100 -0.125 0.000 0.772 147 P CB 0.510 32.121 31.700 -0.148 0.000 0.855 148 N N 2.129 120.694 118.700 -0.224 0.000 2.479 148 N HA 0.038 4.786 4.740 0.013 0.000 0.257 148 N C -0.263 175.241 175.510 -0.009 0.000 1.232 148 N CA 0.270 53.262 53.050 -0.097 0.000 0.920 148 N CB 0.042 38.306 38.487 -0.371 0.000 1.105 148 N HN 0.264 nan 8.380 nan 0.000 0.444 149 N N 1.914 120.622 118.700 0.015 0.000 2.372 149 N HA 0.405 5.153 4.740 0.013 0.000 0.285 149 N C -2.390 172.992 175.510 -0.213 0.000 1.008 149 N CA -2.087 50.882 53.050 -0.136 0.000 0.880 149 N CB 1.987 40.450 38.487 -0.042 0.000 1.239 149 N HN 0.398 nan 8.380 nan 0.000 0.484 150 P HA 0.115 nan 4.420 nan 0.000 0.261 150 P C 0.627 177.602 177.300 -0.541 0.000 1.268 150 P CA 0.335 62.995 63.100 -0.734 0.000 0.833 150 P CB 0.223 31.151 31.700 -1.287 0.000 1.231 151 T N -4.495 109.810 114.554 -0.414 0.000 2.942 151 T HA 0.177 4.535 4.350 0.013 0.000 0.265 151 T C 1.797 176.520 174.700 0.038 0.000 1.062 151 T CA 1.112 63.022 62.100 -0.316 0.000 1.139 151 T CB -1.207 67.555 68.868 -0.178 0.000 0.883 151 T HN 0.177 nan 8.240 nan 0.000 0.468 152 G N 2.551 111.403 108.800 0.088 0.000 2.184 152 G HA2 -0.303 3.665 3.960 0.013 0.000 0.264 152 G HA3 -0.303 3.665 3.960 0.013 0.000 0.264 152 G C 0.143 174.894 174.900 -0.248 0.000 0.975 152 G CA 0.420 45.437 45.100 -0.138 0.000 0.642 152 G HN 1.182 nan 8.290 nan 0.000 0.536 153 H N -0.368 118.544 119.070 -0.263 0.000 2.607 153 H HA 0.588 5.153 4.556 0.015 0.000 0.367 153 H C -0.423 174.650 175.328 -0.425 0.000 1.181 153 H CA 0.030 55.887 56.048 -0.318 0.000 1.402 153 H CB 1.393 30.971 29.762 -0.307 0.000 1.474 153 H HN 0.139 nan 8.280 nan 0.000 0.596 154 V N 3.962 123.626 119.914 -0.415 0.000 2.398 154 V HA 0.111 4.239 4.120 0.013 0.000 0.286 154 V C -0.189 175.762 176.094 -0.239 0.000 1.026 154 V CA -0.544 61.517 62.300 -0.399 0.000 0.868 154 V CB 0.348 31.982 31.823 -0.316 0.000 0.982 154 V HN 0.504 nan 8.190 nan 0.000 0.443 155 F N 2.509 122.431 119.950 -0.047 0.000 2.459 155 F HA 0.272 4.805 4.527 0.009 0.000 0.346 155 F C 1.142 177.025 175.800 0.140 0.000 1.128 155 F CA -0.115 57.931 58.000 0.076 0.000 1.268 155 F CB 0.401 39.436 39.000 0.058 0.000 1.161 155 F HN 0.420 nan 8.300 nan 0.000 0.583 156 E N 2.044 122.432 120.200 0.314 0.000 2.390 156 E HA 0.097 4.455 4.350 0.013 0.000 0.261 156 E C 1.146 177.860 176.600 0.190 0.000 1.076 156 E CA -0.127 56.400 56.400 0.213 0.000 0.905 156 E CB 0.719 30.501 29.700 0.137 0.000 0.984 156 E HN 0.590 nan 8.360 nan 0.000 0.427 157 R N 1.506 122.043 120.500 0.061 0.000 2.105 157 R HA -0.193 4.155 4.340 0.013 0.000 0.239 157 R C 1.733 178.062 176.300 0.049 0.000 1.135 157 R CA 1.386 57.425 56.100 -0.102 0.000 0.967 157 R CB 0.038 30.190 30.300 -0.246 0.000 0.861 157 R HN 0.426 nan 8.270 nan 0.000 0.442 158 E N 0.524 120.760 120.200 0.060 0.000 2.077 158 E HA -0.178 4.180 4.350 0.013 0.000 0.193 158 E C 1.744 178.367 176.600 0.038 0.000 0.989 158 E CA 1.247 57.678 56.400 0.051 0.000 0.800 158 E CB -0.028 29.697 29.700 0.042 0.000 0.746 158 E HN 0.382 nan 8.360 nan 0.000 0.452 159 E N 0.057 120.290 120.200 0.054 0.000 2.058 159 E HA -0.194 4.164 4.350 0.013 0.000 0.194 159 E C 2.155 178.740 176.600 -0.026 0.000 0.997 159 E CA 1.158 57.569 56.400 0.018 0.000 0.801 159 E CB -0.242 29.496 29.700 0.064 0.000 0.746 159 E HN 0.277 nan 8.360 nan 0.000 0.450 160 I N 1.066 121.645 120.570 0.015 0.000 2.252 160 I HA -0.217 3.961 4.170 0.013 0.000 0.245 160 I C 2.524 178.619 176.117 -0.036 0.000 1.102 160 I CA 1.056 62.354 61.300 -0.003 0.000 1.385 160 I CB -0.084 37.971 38.000 0.091 0.000 1.064 160 I HN 0.060 nan 8.210 nan 0.000 0.414 161 E N 0.277 120.486 120.200 0.014 0.000 2.153 161 E HA -0.248 4.110 4.350 0.013 0.000 0.194 161 E C 2.508 179.038 176.600 -0.115 0.000 0.988 161 E CA 0.804 57.147 56.400 -0.097 0.000 0.811 161 E CB 0.095 29.787 29.700 -0.013 0.000 0.746 161 E HN 0.157 nan 8.360 nan 0.000 0.466 162 R N 0.089 120.553 120.500 -0.060 0.000 2.096 162 R HA -0.085 4.263 4.340 0.013 0.000 0.235 162 R C 2.099 178.358 176.300 -0.069 0.000 1.127 162 R CA 1.425 57.494 56.100 -0.052 0.000 0.968 162 R CB -0.878 29.400 30.300 -0.038 0.000 0.861 162 R HN 0.345 nan 8.270 nan 0.000 0.440 163 I N 0.214 120.731 120.570 -0.089 0.000 2.333 163 I HA -0.104 4.074 4.170 0.013 0.000 0.246 163 I C 2.463 178.508 176.117 -0.121 0.000 1.106 163 I CA 1.192 62.441 61.300 -0.085 0.000 1.411 163 I CB -0.285 37.668 38.000 -0.079 0.000 1.082 163 I HN 0.179 nan 8.210 nan 0.000 0.420 164 L N 0.640 121.736 121.223 -0.212 0.000 2.042 164 L HA -0.247 4.101 4.340 0.013 0.000 0.210 164 L C 2.390 179.168 176.870 -0.152 0.000 1.076 164 L CA 1.625 56.276 54.840 -0.315 0.000 0.749 164 L CB -0.531 41.060 42.059 -0.781 0.000 0.893 164 L HN 0.182 nan 8.230 nan 0.000 0.432 165 K N -0.643 119.700 120.400 -0.095 0.000 2.362 165 K HA -0.110 4.218 4.320 0.013 0.000 0.200 165 K C 2.022 178.626 176.600 0.007 0.000 1.046 165 K CA 1.499 57.791 56.287 0.008 0.000 0.952 165 K CB -0.176 32.332 32.500 0.013 0.000 0.753 165 K HN 0.487 nan 8.250 nan 0.000 0.466 166 T N -2.775 111.771 114.554 -0.013 0.000 2.962 166 T HA -0.030 4.327 4.350 0.013 0.000 0.270 166 T C 1.650 176.361 174.700 0.018 0.000 1.088 166 T CA 1.172 63.273 62.100 0.002 0.000 1.127 166 T CB -0.137 68.728 68.868 -0.004 0.000 0.883 166 T HN 0.364 nan 8.240 nan 0.000 0.493 167 G N 1.132 109.944 108.800 0.021 0.000 2.213 167 G HA2 -0.022 3.946 3.960 0.013 0.000 0.236 167 G HA3 -0.022 3.946 3.960 0.013 0.000 0.236 167 G C 0.373 175.309 174.900 0.061 0.000 0.991 167 G CA -0.043 45.087 45.100 0.050 0.000 0.629 167 G HN 1.231 nan 8.290 nan 0.000 0.517 168 A N 0.038 122.874 122.820 0.026 0.000 2.483 168 A HA 0.574 4.901 4.320 0.013 0.000 0.238 168 A C -0.030 177.554 177.584 -0.000 0.000 1.070 168 A CA 0.163 52.213 52.037 0.022 0.000 0.770 168 A CB 0.228 19.215 19.000 -0.022 0.000 1.008 168 A HN 1.215 nan 8.150 nan 0.000 0.497 169 F N 2.622 122.477 119.950 -0.158 0.000 2.445 169 F HA 0.431 4.965 4.527 0.012 0.000 0.359 169 F C 0.070 175.652 175.800 -0.363 0.000 1.101 169 F CA 0.055 57.916 58.000 -0.232 0.000 1.177 169 F CB 0.947 39.771 39.000 -0.293 0.000 1.110 169 F HN 0.277 nan 8.300 nan 0.000 0.522 170 V N 6.446 126.029 119.914 -0.553 0.000 2.383 170 V HA 0.500 4.628 4.120 0.013 0.000 0.275 170 V C 0.124 175.978 176.094 -0.399 0.000 1.036 170 V CA -0.731 61.331 62.300 -0.396 0.000 0.889 170 V CB 0.937 32.575 31.823 -0.308 0.000 0.985 170 V HN 0.895 nan 8.190 nan 0.000 0.459 171 A N 6.108 128.743 122.820 -0.308 0.000 2.366 171 A HA 0.635 4.963 4.320 0.013 0.000 0.322 171 A C -0.614 176.933 177.584 -0.061 0.000 1.397 171 A CA -0.358 51.569 52.037 -0.182 0.000 0.984 171 A CB 0.078 18.905 19.000 -0.289 0.000 1.149 171 A HN 0.747 nan 8.150 nan 0.000 0.540 172 L N 2.890 124.079 121.223 -0.057 0.000 2.268 172 L HA 0.286 4.634 4.340 0.013 0.000 0.289 172 L C -0.271 176.610 176.870 0.019 0.000 1.064 172 L CA -0.039 54.791 54.840 -0.017 0.000 0.824 172 L CB 0.752 42.779 42.059 -0.052 0.000 1.202 172 L HN 0.593 nan 8.230 nan 0.000 0.433 173 D N 4.480 124.938 120.400 0.097 0.000 2.422 173 D HA 0.063 4.711 4.640 0.013 0.000 0.227 173 D C -0.119 176.207 176.300 0.044 0.000 1.190 173 D CA 0.072 54.136 54.000 0.106 0.000 0.905 173 D CB 0.541 41.484 40.800 0.238 0.000 1.034 173 D HN 0.569 nan 8.370 nan 0.000 0.507 174 E N 2.461 122.647 120.200 -0.023 0.000 2.434 174 E HA 0.183 4.541 4.350 0.013 0.000 0.243 174 E C 1.115 177.700 176.600 -0.026 0.000 1.250 174 E CA -0.390 56.005 56.400 -0.009 0.000 1.568 174 E CB 0.649 30.314 29.700 -0.060 0.000 1.435 174 E HN 0.494 nan 8.360 nan 0.000 0.432 175 A N 0.121 122.871 122.820 -0.118 0.000 2.024 175 A HA -0.180 4.148 4.320 0.013 0.000 0.220 175 A C 1.064 178.413 177.584 -0.392 0.000 1.164 175 A CA 1.238 53.076 52.037 -0.332 0.000 0.643 175 A CB -0.272 18.374 19.000 -0.591 0.000 0.806 175 A HN 0.375 nan 8.150 nan 0.000 0.451 176 Y N -2.702 117.710 120.300 0.186 0.000 2.636 176 Y HA 0.181 4.739 4.550 0.013 0.000 0.260 176 Y C 1.405 177.445 175.900 0.233 0.000 1.177 176 Y CA -0.893 57.395 58.100 0.313 0.000 1.209 176 Y CB -0.700 37.906 38.460 0.244 0.000 1.166 176 Y HN 0.452 nan 8.280 nan 0.000 0.531 177 Y N 1.826 122.195 120.300 0.114 0.000 2.096 177 Y HA -0.355 4.203 4.550 0.012 0.000 0.278 177 Y C 1.757 177.647 175.900 -0.017 0.000 1.192 177 Y CA 2.229 60.357 58.100 0.046 0.000 1.143 177 Y CB -0.201 38.243 38.460 -0.026 0.000 0.963 177 Y HN 0.112 nan 8.280 nan 0.000 0.505 178 E N -0.320 119.577 120.200 -0.505 0.000 2.209 178 E HA -0.168 4.190 4.350 0.013 0.000 0.196 178 E C 1.528 177.681 176.600 -0.745 0.000 0.993 178 E CA 1.735 57.652 56.400 -0.805 0.000 0.819 178 E CB -0.489 28.736 29.700 -0.790 0.000 0.745 178 E HN 0.637 nan 8.360 nan 0.000 0.477 179 F N -1.797 118.087 119.950 -0.110 0.000 2.765 179 F HA 0.168 4.702 4.527 0.013 0.000 0.302 179 F C 1.858 177.628 175.800 -0.049 0.000 1.111 179 F CA 0.373 58.332 58.000 -0.069 0.000 1.359 179 F CB 0.092 39.072 39.000 -0.033 0.000 1.097 179 F HN 0.090 nan 8.300 nan 0.000 0.577 180 H N -0.595 118.414 119.070 -0.102 0.000 2.326 180 H HA 0.375 4.939 4.556 0.014 0.000 0.272 180 H C 2.010 177.249 175.328 -0.148 0.000 0.949 180 H CA 1.072 57.064 56.048 -0.093 0.000 1.175 180 H CB 0.411 30.147 29.762 -0.044 0.000 1.462 180 H HN 0.050 nan 8.280 nan 0.000 0.514 181 G N 0.294 108.793 108.800 -0.501 0.000 2.179 181 G HA2 -0.191 3.777 3.960 0.013 0.000 0.220 181 G HA3 -0.191 3.777 3.960 0.013 0.000 0.220 181 G C -0.261 174.496 174.900 -0.239 0.000 0.990 181 G CA 0.204 45.002 45.100 -0.503 0.000 0.646 181 G HN 0.513 nan 8.290 nan 0.000 0.517 182 E N 0.238 120.262 120.200 -0.293 0.000 2.222 182 E HA 0.627 4.985 4.350 0.013 0.000 0.267 182 E C -0.737 175.984 176.600 0.202 0.000 0.884 182 E CA -0.407 55.988 56.400 -0.008 0.000 0.764 182 E CB 2.156 31.795 29.700 -0.101 0.000 1.169 182 E HN 0.154 nan 8.360 nan 0.000 0.413 183 S N 1.440 117.238 115.700 0.163 0.000 2.568 183 S HA 0.385 4.863 4.470 0.013 0.000 0.293 183 S C -0.870 173.843 174.600 0.188 0.000 1.089 183 S CA -0.544 57.649 58.200 -0.011 0.000 0.945 183 S CB 0.571 63.578 63.200 -0.321 0.000 1.077 183 S HN 0.473 nan 8.310 nan 0.000 0.485 184 Y N 2.939 123.141 120.300 -0.163 0.000 2.683 184 Y HA 0.297 4.855 4.550 0.012 0.000 0.297 184 Y C 1.579 177.387 175.900 -0.154 0.000 1.147 184 Y CA -0.840 57.081 58.100 -0.298 0.000 1.274 184 Y CB -1.085 37.105 38.460 -0.449 0.000 1.143 184 Y HN 0.422 nan 8.280 nan 0.000 0.527 185 V N -0.201 119.761 119.914 0.081 0.000 2.407 185 V HA -0.252 3.875 4.120 0.013 0.000 0.248 185 V C 1.625 177.901 176.094 0.303 0.000 1.055 185 V CA 1.970 64.356 62.300 0.142 0.000 1.049 185 V CB -0.188 31.673 31.823 0.063 0.000 0.662 185 V HN 0.250 nan 8.190 nan 0.000 0.455 186 D N -0.395 120.154 120.400 0.247 0.000 2.311 186 D HA -0.141 4.507 4.640 0.013 0.000 0.212 186 D C 1.709 178.150 176.300 0.234 0.000 0.972 186 D CA 0.790 54.913 54.000 0.205 0.000 0.887 186 D CB -0.216 40.661 40.800 0.128 0.000 0.915 186 D HN 0.356 nan 8.370 nan 0.000 0.497 187 F N 0.099 120.085 119.950 0.061 0.000 2.451 187 F HA 0.014 4.549 4.527 0.012 0.000 0.299 187 F C 1.863 177.725 175.800 0.103 0.000 1.101 187 F CA 0.347 58.400 58.000 0.090 0.000 1.436 187 F CB -0.519 38.542 39.000 0.102 0.000 1.074 187 F HN 0.048 nan 8.300 nan 0.000 0.553 188 L N -0.666 120.726 121.223 0.282 0.000 2.551 188 L HA -0.129 4.219 4.340 0.013 0.000 0.228 188 L C 2.041 178.961 176.870 0.084 0.000 1.153 188 L CA 0.604 55.590 54.840 0.243 0.000 0.851 188 L CB -0.464 41.829 42.059 0.389 0.000 0.959 188 L HN 0.028 nan 8.230 nan 0.000 0.451 189 K N 0.156 120.422 120.400 -0.222 0.000 2.148 189 K HA -0.180 4.148 4.320 0.013 0.000 0.204 189 K C 2.019 178.494 176.600 -0.208 0.000 1.050 189 K CA 1.131 57.192 56.287 -0.377 0.000 0.942 189 K CB 0.108 32.293 32.500 -0.525 0.000 0.724 189 K HN 0.213 nan 8.250 nan 0.000 0.446 190 K N -0.540 119.737 120.400 -0.205 0.000 2.325 190 K HA 0.072 4.400 4.320 0.013 0.000 0.203 190 K C -0.371 175.988 176.600 -0.401 0.000 1.128 190 K CA 0.040 56.112 56.287 -0.359 0.000 0.931 190 K CB 0.513 32.682 32.500 -0.551 0.000 1.125 190 K HN -0.109 nan 8.250 nan 0.000 0.487 191 Y N 1.012 121.245 120.300 -0.110 0.000 2.328 191 Y HA 0.215 4.774 4.550 0.014 0.000 0.337 191 Y C 1.083 176.961 175.900 -0.038 0.000 1.008 191 Y CA -0.030 58.015 58.100 -0.092 0.000 1.129 191 Y CB 1.694 40.077 38.460 -0.128 0.000 1.185 191 Y HN 0.234 nan 8.280 nan 0.000 0.476 192 E N 1.426 121.701 120.200 0.125 0.000 2.482 192 E HA -0.126 4.232 4.350 0.013 0.000 0.196 192 E C 1.016 177.683 176.600 0.112 0.000 1.047 192 E CA 0.921 57.401 56.400 0.133 0.000 0.869 192 E CB -0.225 29.558 29.700 0.139 0.000 0.836 192 E HN 0.589 nan 8.360 nan 0.000 0.520 193 N N -0.745 117.954 118.700 -0.002 0.000 2.251 193 N HA 0.210 4.958 4.740 0.013 0.000 0.217 193 N C -0.662 174.357 175.510 -0.818 0.000 1.124 193 N CA -0.193 52.747 53.050 -0.183 0.000 0.843 193 N CB 0.191 38.673 38.487 -0.009 0.000 1.024 193 N HN 0.360 nan 8.380 nan 0.000 0.501 194 L N -0.033 120.684 121.223 -0.842 0.000 2.472 194 L HA 0.842 5.190 4.340 0.013 0.000 0.260 194 L C -1.779 174.740 176.870 -0.585 0.000 0.963 194 L CA -0.787 53.591 54.840 -0.769 0.000 0.829 194 L CB 1.816 43.717 42.059 -0.263 0.000 1.348 194 L HN -0.035 nan 8.230 nan 0.000 0.408 195 A N 3.773 126.311 122.820 -0.469 0.000 2.422 195 A HA 0.824 5.152 4.320 0.013 0.000 0.302 195 A C -1.649 175.852 177.584 -0.140 0.000 1.041 195 A CA -0.569 51.320 52.037 -0.246 0.000 0.708 195 A CB 1.879 20.675 19.000 -0.340 0.000 1.257 195 A HN 0.550 nan 8.150 nan 0.000 0.414 196 V N 3.429 123.291 119.914 -0.086 0.000 2.398 196 V HA 0.420 4.548 4.120 0.013 0.000 0.286 196 V C -0.285 175.750 176.094 -0.099 0.000 1.026 196 V CA -0.159 62.093 62.300 -0.080 0.000 0.868 196 V CB 1.158 32.935 31.823 -0.076 0.000 0.982 196 V HN 0.714 nan 8.190 nan 0.000 0.443 197 I N 5.846 126.359 120.570 -0.094 0.000 2.412 197 I HA 0.649 4.826 4.170 0.013 0.000 0.296 197 I C 0.103 176.079 176.117 -0.235 0.000 0.987 197 I CA -0.595 60.632 61.300 -0.123 0.000 1.180 197 I CB 1.403 39.406 38.000 0.004 0.000 1.340 197 I HN 0.450 nan 8.210 nan 0.000 0.455 198 R N 2.609 122.837 120.500 -0.454 0.000 2.855 198 R HA 0.733 5.081 4.340 0.013 0.000 0.266 198 R C -0.895 175.123 176.300 -0.470 0.000 1.034 198 R CA -0.821 54.909 56.100 -0.616 0.000 0.944 198 R CB 2.331 31.831 30.300 -1.334 0.000 1.219 198 R HN 0.627 nan 8.270 nan 0.000 0.474 199 T N -0.597 113.807 114.554 -0.249 0.000 2.868 199 T HA 0.472 4.830 4.350 0.013 0.000 0.306 199 T C -0.442 174.294 174.700 0.059 0.000 1.224 199 T CA -0.419 61.682 62.100 0.002 0.000 1.012 199 T CB 0.814 69.695 68.868 0.022 0.000 1.221 199 T HN 0.345 nan 8.240 nan 0.000 0.499 200 F N 1.462 121.521 119.950 0.182 0.000 2.765 200 F HA 0.231 4.766 4.527 0.013 0.000 0.302 200 F C 2.559 178.507 175.800 0.247 0.000 1.111 200 F CA -0.038 58.088 58.000 0.209 0.000 1.359 200 F CB 0.277 39.267 39.000 -0.015 0.000 1.097 200 F HN 0.468 nan 8.300 nan 0.000 0.577 201 S N -0.156 115.727 115.700 0.306 0.000 2.387 201 S HA -0.101 4.376 4.470 0.013 0.000 0.226 201 S C 2.054 176.803 174.600 0.248 0.000 1.026 201 S CA 1.021 59.359 58.200 0.230 0.000 0.972 201 S CB 0.019 63.309 63.200 0.150 0.000 0.814 201 S HN 0.184 nan 8.310 nan 0.000 0.477 202 K N 1.585 122.140 120.400 0.258 0.000 2.121 202 K HA 0.332 4.660 4.320 0.013 0.000 0.203 202 K C 2.119 178.974 176.600 0.426 0.000 1.041 202 K CA 1.077 57.569 56.287 0.341 0.000 0.969 202 K CB -0.900 31.850 32.500 0.417 0.000 0.799 202 K HN 0.291 nan 8.250 nan 0.000 0.456 203 A N -0.025 122.945 122.820 0.249 0.000 2.081 203 A HA 0.109 4.436 4.320 0.013 0.000 0.214 203 A C 1.247 178.731 177.584 -0.167 0.000 1.158 203 A CA 0.555 52.558 52.037 -0.056 0.000 0.724 203 A CB -0.281 18.379 19.000 -0.566 0.000 0.826 203 A HN 0.188 nan 8.150 nan 0.000 0.463 204 F N -0.285 119.767 119.950 0.170 0.000 2.653 204 F HA 0.230 4.765 4.527 0.013 0.000 0.304 204 F C 1.033 177.096 175.800 0.437 0.000 1.092 204 F CA 0.404 58.449 58.000 0.075 0.000 1.279 204 F CB 0.126 39.040 39.000 -0.144 0.000 1.044 204 F HN 0.040 nan 8.300 nan 0.000 0.564 205 S N 1.103 117.115 115.700 0.521 0.000 3.614 205 S HA -0.204 4.274 4.470 0.013 0.000 0.360 205 S C 0.418 175.222 174.600 0.339 0.000 1.023 205 S CA 0.386 58.858 58.200 0.453 0.000 1.114 205 S CB -1.756 61.767 63.200 0.537 0.000 0.907 205 S HN 0.426 nan 8.310 nan 0.000 0.470 206 L N -0.774 120.588 121.223 0.232 0.000 3.218 206 L HA 0.360 4.708 4.340 0.013 0.000 0.279 206 L C 1.755 178.632 176.870 0.011 0.000 1.287 206 L CA 0.409 55.251 54.840 0.003 0.000 1.024 206 L CB 0.008 42.035 42.059 -0.052 0.000 1.409 206 L HN 0.466 nan 8.230 nan 0.000 0.580 207 A N 0.519 123.379 122.820 0.068 0.000 1.978 207 A HA -0.166 4.162 4.320 0.013 0.000 0.220 207 A C 2.343 179.930 177.584 0.006 0.000 1.170 207 A CA 1.909 53.984 52.037 0.062 0.000 0.636 207 A CB -0.148 18.903 19.000 0.086 0.000 0.810 207 A HN 0.456 nan 8.150 nan 0.000 0.448 208 A N -1.872 120.920 122.820 -0.048 0.000 2.167 208 A HA 0.013 4.341 4.320 0.013 0.000 0.214 208 A C 1.879 179.392 177.584 -0.118 0.000 1.151 208 A CA 1.135 53.126 52.037 -0.077 0.000 0.735 208 A CB -0.119 18.821 19.000 -0.099 0.000 0.802 208 A HN 0.440 nan 8.150 nan 0.000 0.467 209 Q N -0.683 119.020 119.800 -0.162 0.000 2.319 209 Q HA 0.082 4.430 4.340 0.013 0.000 0.209 209 Q C -0.458 175.492 176.000 -0.083 0.000 0.884 209 Q CA 0.045 55.739 55.803 -0.181 0.000 0.938 209 Q CB 0.408 28.929 28.738 -0.361 0.000 1.098 209 Q HN 0.577 nan 8.270 nan 0.000 0.517 210 R N -0.267 120.218 120.500 -0.025 0.000 3.076 210 R HA -0.099 4.249 4.340 0.013 0.000 0.261 210 R C -1.032 175.300 176.300 0.054 0.000 0.930 210 R CA 0.177 56.297 56.100 0.033 0.000 0.649 210 R CB -3.134 27.183 30.300 0.029 0.000 1.350 210 R HN -0.045 nan 8.270 nan 0.000 0.453 211 V N 0.412 120.382 119.914 0.094 0.000 2.407 211 V HA 0.776 4.904 4.120 0.013 0.000 0.291 211 V C 1.064 177.369 176.094 0.352 0.000 1.018 211 V CA -0.206 62.184 62.300 0.151 0.000 0.842 211 V CB 2.215 34.002 31.823 -0.060 0.000 0.996 211 V HN 0.606 nan 8.190 nan 0.000 0.426 212 G N 3.486 112.468 108.800 0.304 0.000 2.511 212 G HA2 0.816 4.784 3.960 0.013 0.000 0.318 212 G HA3 0.816 4.784 3.960 0.013 0.000 0.318 212 G C -1.512 173.618 174.900 0.383 0.000 1.210 212 G CA -0.644 44.627 45.100 0.285 0.000 0.969 212 G HN 0.794 nan 8.290 nan 0.000 0.484 213 Y N -1.754 118.638 120.300 0.152 0.000 2.588 213 Y HA 0.770 5.328 4.550 0.014 0.000 0.343 213 Y C -1.210 174.727 175.900 0.063 0.000 1.065 213 Y CA -1.846 56.327 58.100 0.121 0.000 1.038 213 Y CB 1.679 40.225 38.460 0.144 0.000 1.297 213 Y HN 0.631 nan 8.280 nan 0.000 0.467 214 V N 2.692 122.685 119.914 0.132 0.000 2.735 214 V HA 0.843 4.971 4.120 0.013 0.000 0.310 214 V C -1.619 174.546 176.094 0.117 0.000 1.061 214 V CA -0.816 61.499 62.300 0.026 0.000 0.913 214 V CB 1.867 33.650 31.823 -0.066 0.000 1.005 214 V HN 0.814 nan 8.190 nan 0.000 0.428 215 V N 6.032 125.991 119.914 0.074 0.000 2.444 215 V HA 1.014 5.142 4.120 0.013 0.000 0.294 215 V C 0.204 176.343 176.094 0.074 0.000 1.022 215 V CA 0.339 62.696 62.300 0.096 0.000 0.850 215 V CB 0.766 32.634 31.823 0.075 0.000 0.992 215 V HN 1.372 nan 8.190 nan 0.000 0.426 216 A N 3.139 126.039 122.820 0.134 0.000 2.493 216 A HA 0.893 5.220 4.320 0.013 0.000 0.300 216 A C -0.130 177.589 177.584 0.224 0.000 1.152 216 A CA -0.054 52.075 52.037 0.154 0.000 0.643 216 A CB 1.126 20.216 19.000 0.150 0.000 1.316 216 A HN 1.212 nan 8.150 nan 0.000 0.469 217 S N -0.873 114.985 115.700 0.264 0.000 2.589 217 S HA 0.459 4.937 4.470 0.013 0.000 0.265 217 S C 1.257 176.019 174.600 0.269 0.000 1.342 217 S CA 0.973 59.325 58.200 0.253 0.000 1.005 217 S CB 0.907 64.260 63.200 0.255 0.000 0.909 217 S HN 1.823 nan 8.310 nan 0.000 0.555 218 E N 1.134 121.451 120.200 0.195 0.000 2.077 218 E HA -0.136 4.222 4.350 0.013 0.000 0.193 218 E C 2.094 178.787 176.600 0.155 0.000 0.989 218 E CA 1.786 58.280 56.400 0.156 0.000 0.800 218 E CB -1.189 28.577 29.700 0.110 0.000 0.746 218 E HN 0.653 nan 8.360 nan 0.000 0.452 219 K N -0.737 119.764 120.400 0.169 0.000 2.032 219 K HA -0.077 4.251 4.320 0.013 0.000 0.209 219 K C 2.049 178.740 176.600 0.152 0.000 1.048 219 K CA 1.546 57.918 56.287 0.142 0.000 0.927 219 K CB -0.979 31.614 32.500 0.154 0.000 0.712 219 K HN 0.638 nan 8.250 nan 0.000 0.441 220 F N 0.808 120.839 119.950 0.135 0.000 2.146 220 F HA -0.021 4.514 4.527 0.013 0.000 0.298 220 F C 1.979 177.862 175.800 0.137 0.000 1.096 220 F CA 1.579 59.657 58.000 0.130 0.000 1.275 220 F CB -0.143 39.009 39.000 0.254 0.000 1.008 220 F HN 0.060 nan 8.300 nan 0.000 0.480 221 I N 0.713 121.405 120.570 0.204 0.000 2.226 221 I HA -0.276 3.902 4.170 0.013 0.000 0.245 221 I C 2.119 178.254 176.117 0.031 0.000 1.100 221 I CA 1.912 63.300 61.300 0.147 0.000 1.374 221 I CB -1.456 36.682 38.000 0.229 0.000 1.057 221 I HN 0.250 nan 8.210 nan 0.000 0.413 222 D N 0.936 121.342 120.400 0.011 0.000 2.104 222 D HA -0.166 4.482 4.640 0.013 0.000 0.194 222 D C 2.222 178.459 176.300 -0.104 0.000 0.994 222 D CA 1.757 55.739 54.000 -0.029 0.000 0.830 222 D CB 0.171 40.965 40.800 -0.010 0.000 0.959 222 D HN 0.269 nan 8.370 nan 0.000 0.452 223 A N -0.695 122.023 122.820 -0.170 0.000 1.877 223 A HA -0.174 4.154 4.320 0.013 0.000 0.216 223 A C 2.250 179.659 177.584 -0.291 0.000 1.186 223 A CA 1.658 53.550 52.037 -0.242 0.000 0.620 223 A CB -1.421 17.400 19.000 -0.299 0.000 0.822 223 A HN 0.559 nan 8.150 nan 0.000 0.443 224 Y N 1.491 121.462 120.300 -0.549 0.000 2.128 224 Y HA -0.249 4.308 4.550 0.013 0.000 0.284 224 Y C 2.024 177.799 175.900 -0.208 0.000 1.154 224 Y CA 2.231 60.066 58.100 -0.442 0.000 1.149 224 Y CB -0.339 37.788 38.460 -0.554 0.000 0.976 224 Y HN 0.319 nan 8.280 nan 0.000 0.505 225 N N 0.421 118.979 118.700 -0.237 0.000 2.381 225 N HA -0.114 4.634 4.740 0.013 0.000 0.182 225 N C 1.694 177.053 175.510 -0.253 0.000 1.025 225 N CA 1.219 54.121 53.050 -0.248 0.000 0.888 225 N CB -0.264 38.176 38.487 -0.078 0.000 0.965 225 N HN 0.506 nan 8.380 nan 0.000 0.438 226 R N -0.304 120.063 120.500 -0.222 0.000 2.153 226 R HA 0.108 4.456 4.340 0.013 0.000 0.218 226 R C 1.668 177.849 176.300 -0.198 0.000 1.072 226 R CA 0.556 56.544 56.100 -0.186 0.000 0.990 226 R CB 0.134 30.344 30.300 -0.149 0.000 0.889 226 R HN 0.055 nan 8.270 nan 0.000 0.452 227 V N 1.557 121.325 119.914 -0.244 0.000 2.825 227 V HA -0.045 4.082 4.120 0.013 0.000 0.246 227 V C 1.125 177.088 176.094 -0.219 0.000 1.068 227 V CA 0.564 62.743 62.300 -0.202 0.000 1.088 227 V CB -0.346 31.369 31.823 -0.180 0.000 0.733 227 V HN 0.322 nan 8.190 nan 0.000 0.468 228 R N 0.614 120.895 120.500 -0.364 0.000 2.637 228 R HA 0.370 4.718 4.340 0.013 0.000 0.269 228 R C -0.290 175.875 176.300 -0.225 0.000 1.089 228 R CA -0.586 55.315 56.100 -0.332 0.000 1.177 228 R CB 0.232 30.179 30.300 -0.588 0.000 1.091 228 R HN 0.165 nan 8.270 nan 0.000 0.540 229 L N 2.430 123.564 121.223 -0.150 0.000 2.499 229 L HA 0.053 4.401 4.340 0.013 0.000 0.273 229 L C -1.189 175.580 176.870 -0.168 0.000 1.195 229 L CA -1.355 53.418 54.840 -0.111 0.000 0.882 229 L CB 0.749 42.784 42.059 -0.041 0.000 1.133 229 L HN 0.678 nan 8.230 nan 0.000 0.483 230 P HA -0.148 nan 4.420 nan 0.000 0.217 230 P C 0.175 177.112 177.300 -0.604 0.000 1.151 230 P CA 1.330 64.129 63.100 -0.502 0.000 0.828 230 P CB 0.146 31.410 31.700 -0.727 0.000 0.788 231 F N 1.563 121.530 119.950 0.029 0.000 2.366 231 F HA 0.253 4.788 4.527 0.013 0.000 0.328 231 F C 1.366 177.213 175.800 0.077 0.000 1.180 231 F CA -0.761 57.291 58.000 0.085 0.000 1.232 231 F CB -0.410 38.684 39.000 0.158 0.000 1.513 231 F HN -0.082 nan 8.300 nan 0.000 0.540 232 N N -0.407 118.384 118.700 0.152 0.000 2.356 232 N HA 0.058 4.806 4.740 0.013 0.000 0.178 232 N C -0.188 175.392 175.510 0.116 0.000 1.075 232 N CA 0.425 53.537 53.050 0.104 0.000 0.889 232 N CB 0.517 39.033 38.487 0.047 0.000 0.999 232 N HN 0.169 nan 8.380 nan 0.000 0.464 233 V N 1.745 121.747 119.914 0.147 0.000 2.531 233 V HA 0.380 4.508 4.120 0.013 0.000 0.301 233 V C 0.111 176.301 176.094 0.161 0.000 1.034 233 V CA -1.117 61.260 62.300 0.127 0.000 0.865 233 V CB 1.563 33.455 31.823 0.116 0.000 0.995 233 V HN 0.375 nan 8.190 nan 0.000 0.424 234 S N 3.729 119.498 115.700 0.116 0.000 2.600 234 S HA 0.201 4.679 4.470 0.013 0.000 0.265 234 S C 0.949 175.616 174.600 0.112 0.000 1.325 234 S CA -0.015 58.258 58.200 0.122 0.000 1.002 234 S CB 0.572 63.813 63.200 0.069 0.000 0.921 234 S HN 0.767 nan 8.310 nan 0.000 0.554 235 Y N 2.391 122.645 120.300 -0.077 0.000 2.114 235 Y HA -0.167 4.391 4.550 0.013 0.000 0.282 235 Y C 1.996 177.758 175.900 -0.229 0.000 1.165 235 Y CA 2.144 60.045 58.100 -0.332 0.000 1.148 235 Y CB -0.930 37.218 38.460 -0.518 0.000 0.972 235 Y HN 0.464 nan 8.280 nan 0.000 0.504 236 V N -0.870 118.874 119.914 -0.283 0.000 2.453 236 V HA -0.223 3.905 4.120 0.013 0.000 0.247 236 V C 2.451 178.506 176.094 -0.065 0.000 1.048 236 V CA 1.809 63.934 62.300 -0.292 0.000 1.049 236 V CB -0.786 30.994 31.823 -0.072 0.000 0.672 236 V HN 0.384 nan 8.190 nan 0.000 0.457 237 S N -0.393 115.299 115.700 -0.013 0.000 2.359 237 S HA -0.282 4.196 4.470 0.013 0.000 0.224 237 S C 2.006 176.548 174.600 -0.096 0.000 1.035 237 S CA 1.668 59.859 58.200 -0.016 0.000 1.018 237 S CB -0.312 62.866 63.200 -0.037 0.000 0.876 237 S HN 0.651 nan 8.310 nan 0.000 0.448 238 Q N -0.122 119.611 119.800 -0.113 0.000 2.096 238 Q HA -0.130 4.218 4.340 0.013 0.000 0.204 238 Q C 2.216 178.092 176.000 -0.206 0.000 0.982 238 Q CA 1.400 57.122 55.803 -0.135 0.000 0.850 238 Q CB -0.273 28.463 28.738 -0.003 0.000 0.901 238 Q HN 0.415 nan 8.270 nan 0.000 0.422 239 M N -0.171 119.248 119.600 -0.302 0.000 2.132 239 M HA -0.116 4.372 4.480 0.013 0.000 0.263 239 M C 1.436 177.554 176.300 -0.303 0.000 1.065 239 M CA 1.499 56.585 55.300 -0.356 0.000 1.122 239 M CB -0.248 32.010 32.600 -0.571 0.000 1.365 239 M HN 0.075 nan 8.290 nan 0.000 0.411 240 F N -0.011 119.767 119.950 -0.287 0.000 2.095 240 F HA -0.193 4.342 4.527 0.013 0.000 0.298 240 F C 2.416 178.024 175.800 -0.319 0.000 1.104 240 F CA 1.832 59.649 58.000 -0.305 0.000 1.232 240 F CB -1.226 37.503 39.000 -0.452 0.000 0.987 240 F HN 0.258 nan 8.300 nan 0.000 0.475 241 A N -0.358 122.271 122.820 -0.319 0.000 1.898 241 A HA -0.190 4.137 4.320 0.013 0.000 0.216 241 A C 2.234 179.571 177.584 -0.412 0.000 1.181 241 A CA 1.620 53.206 52.037 -0.751 0.000 0.620 241 A CB -0.583 17.675 19.000 -1.237 0.000 0.819 241 A HN 0.326 nan 8.150 nan 0.000 0.442 242 K N -0.446 119.808 120.400 -0.244 0.000 2.057 242 K HA -0.070 4.258 4.320 0.013 0.000 0.207 242 K C 1.860 178.450 176.600 -0.017 0.000 1.049 242 K CA 1.447 57.665 56.287 -0.115 0.000 0.931 242 K CB -0.323 32.123 32.500 -0.089 0.000 0.714 242 K HN 0.321 nan 8.250 nan 0.000 0.440 243 V N 1.238 121.167 119.914 0.026 0.000 2.427 243 V HA -0.211 3.917 4.120 0.013 0.000 0.248 243 V C 2.324 178.624 176.094 0.343 0.000 1.051 243 V CA 1.861 64.269 62.300 0.182 0.000 1.048 243 V CB -0.580 31.324 31.823 0.135 0.000 0.666 243 V HN 0.330 nan 8.190 nan 0.000 0.456 244 A N 0.038 123.038 122.820 0.301 0.000 1.883 244 A HA -0.175 4.153 4.320 0.013 0.000 0.217 244 A C 2.198 179.890 177.584 0.181 0.000 1.186 244 A CA 1.822 54.044 52.037 0.307 0.000 0.624 244 A CB -0.588 18.436 19.000 0.040 0.000 0.822 244 A HN 0.497 nan 8.150 nan 0.000 0.444 245 L N -0.514 120.709 121.223 -0.001 0.000 2.191 245 L HA -0.160 4.188 4.340 0.013 0.000 0.212 245 L C 1.474 178.391 176.870 0.078 0.000 1.103 245 L CA 1.109 55.935 54.840 -0.023 0.000 0.769 245 L CB -0.542 41.464 42.059 -0.089 0.000 0.908 245 L HN 0.298 nan 8.230 nan 0.000 0.438 246 D N -1.200 119.261 120.400 0.101 0.000 2.348 246 D HA -0.069 4.579 4.640 0.013 0.000 0.216 246 D C 0.373 176.563 176.300 -0.182 0.000 0.970 246 D CA 1.020 55.008 54.000 -0.020 0.000 0.889 246 D CB 0.036 40.812 40.800 -0.041 0.000 0.912 246 D HN 0.409 nan 8.370 nan 0.000 0.524 247 H N -1.126 118.065 119.070 0.201 0.000 2.616 247 H HA 0.238 4.801 4.556 0.013 0.000 0.229 247 H C 0.755 176.291 175.328 0.347 0.000 1.418 247 H CA -0.272 55.906 56.048 0.216 0.000 1.248 247 H CB 0.365 30.238 29.762 0.185 0.000 1.822 247 H HN -0.012 nan 8.280 nan 0.000 0.522 248 R N -0.479 120.254 120.500 0.389 0.000 2.276 248 R HA 0.020 4.368 4.340 0.013 0.000 0.203 248 R C 1.769 178.275 176.300 0.344 0.000 1.017 248 R CA 1.019 57.415 56.100 0.493 0.000 1.010 248 R CB -0.179 30.364 30.300 0.405 0.000 0.900 248 R HN 0.418 nan 8.270 nan 0.000 0.469 249 E N 2.287 122.607 120.200 0.199 0.000 2.077 249 E HA -0.137 4.221 4.350 0.013 0.000 0.193 249 E C 1.770 178.379 176.600 0.015 0.000 0.989 249 E CA 1.373 57.829 56.400 0.093 0.000 0.800 249 E CB -0.562 29.172 29.700 0.056 0.000 0.746 249 E HN 0.525 nan 8.360 nan 0.000 0.452 250 I N -1.082 119.442 120.570 -0.078 0.000 2.226 250 I HA -0.182 3.996 4.170 0.013 0.000 0.245 250 I C 2.194 178.122 176.117 -0.314 0.000 1.100 250 I CA 1.545 62.675 61.300 -0.285 0.000 1.374 250 I CB -0.055 37.648 38.000 -0.495 0.000 1.057 250 I HN 0.318 nan 8.210 nan 0.000 0.413 251 F N 1.200 121.138 119.950 -0.020 0.000 2.234 251 F HA -0.129 4.406 4.527 0.013 0.000 0.299 251 F C 2.422 178.164 175.800 -0.097 0.000 1.087 251 F CA 1.195 59.146 58.000 -0.081 0.000 1.340 251 F CB -0.627 38.273 39.000 -0.166 0.000 1.031 251 F HN 0.075 nan 8.300 nan 0.000 0.500 252 E N 0.479 120.742 120.200 0.105 0.000 2.077 252 E HA -0.232 4.125 4.350 0.013 0.000 0.193 252 E C 2.153 178.770 176.600 0.029 0.000 0.989 252 E CA 1.536 57.966 56.400 0.051 0.000 0.800 252 E CB -0.324 29.417 29.700 0.067 0.000 0.746 252 E HN 0.620 nan 8.360 nan 0.000 0.452 253 E N 1.039 121.237 120.200 -0.004 0.000 2.106 253 E HA -0.169 4.189 4.350 0.013 0.000 0.192 253 E C 2.055 178.663 176.600 0.013 0.000 0.984 253 E CA 0.631 57.023 56.400 -0.014 0.000 0.806 253 E CB -0.211 29.448 29.700 -0.067 0.000 0.750 253 E HN 0.133 nan 8.360 nan 0.000 0.458 254 R N 0.652 121.137 120.500 -0.025 0.000 2.081 254 R HA -0.045 4.302 4.340 0.013 0.000 0.235 254 R C 2.453 178.941 176.300 0.313 0.000 1.131 254 R CA 1.930 58.076 56.100 0.077 0.000 0.960 254 R CB -0.466 29.866 30.300 0.054 0.000 0.856 254 R HN 0.184 nan 8.270 nan 0.000 0.436 255 T N 0.560 115.240 114.554 0.210 0.000 2.746 255 T HA -0.184 4.174 4.350 0.013 0.000 0.267 255 T C 1.878 176.698 174.700 0.201 0.000 1.039 255 T CA 1.537 63.767 62.100 0.216 0.000 1.142 255 T CB -0.108 68.745 68.868 -0.024 0.000 0.866 255 T HN 0.153 nan 8.240 nan 0.000 0.444 256 K N 0.895 121.378 120.400 0.138 0.000 2.057 256 K HA -0.067 4.261 4.320 0.013 0.000 0.207 256 K C 1.957 178.644 176.600 0.145 0.000 1.049 256 K CA 1.209 57.561 56.287 0.108 0.000 0.931 256 K CB -0.993 31.552 32.500 0.075 0.000 0.714 256 K HN 0.565 nan 8.250 nan 0.000 0.440 257 F N 0.716 120.712 119.950 0.077 0.000 2.134 257 F HA 0.002 4.537 4.527 0.014 0.000 0.299 257 F C 1.935 177.810 175.800 0.126 0.000 1.097 257 F CA 1.888 59.947 58.000 0.100 0.000 1.264 257 F CB -0.203 38.871 39.000 0.123 0.000 1.001 257 F HN 0.089 nan 8.300 nan 0.000 0.479 258 I N 0.289 120.989 120.570 0.216 0.000 2.226 258 I HA -0.276 3.901 4.170 0.013 0.000 0.245 258 I C 2.509 178.592 176.117 -0.057 0.000 1.100 258 I CA 1.558 62.906 61.300 0.079 0.000 1.374 258 I CB -0.632 37.532 38.000 0.274 0.000 1.057 258 I HN 0.254 nan 8.210 nan 0.000 0.413 259 V N -0.721 119.212 119.914 0.032 0.000 2.427 259 V HA -0.182 3.945 4.120 0.013 0.000 0.248 259 V C 2.566 178.611 176.094 -0.081 0.000 1.051 259 V CA 2.044 64.338 62.300 -0.011 0.000 1.048 259 V CB -1.610 30.240 31.823 0.045 0.000 0.666 259 V HN 0.485 nan 8.190 nan 0.000 0.456 260 E N 0.605 120.740 120.200 -0.108 0.000 2.072 260 E HA -0.243 4.115 4.350 0.013 0.000 0.191 260 E C 1.991 178.475 176.600 -0.194 0.000 0.985 260 E CA 1.421 57.743 56.400 -0.128 0.000 0.801 260 E CB -0.758 28.876 29.700 -0.109 0.000 0.750 260 E HN 0.744 nan 8.360 nan 0.000 0.452 261 E N 0.201 120.203 120.200 -0.330 0.000 2.110 261 E HA -0.138 4.220 4.350 0.013 0.000 0.193 261 E C 2.138 178.609 176.600 -0.214 0.000 0.988 261 E CA 1.438 57.627 56.400 -0.353 0.000 0.804 261 E CB -0.168 29.167 29.700 -0.608 0.000 0.745 261 E HN 0.518 nan 8.360 nan 0.000 0.458 262 R N 0.222 120.608 120.500 -0.190 0.000 2.066 262 R HA -0.126 4.222 4.340 0.013 0.000 0.232 262 R C 1.765 177.991 176.300 -0.124 0.000 1.131 262 R CA 1.499 57.503 56.100 -0.160 0.000 0.955 262 R CB -0.067 30.126 30.300 -0.179 0.000 0.851 262 R HN 0.091 nan 8.270 nan 0.000 0.432 263 E N 0.396 120.531 120.200 -0.108 0.000 2.150 263 E HA -0.190 4.168 4.350 0.013 0.000 0.193 263 E C 1.958 178.518 176.600 -0.066 0.000 0.985 263 E CA 0.759 57.113 56.400 -0.077 0.000 0.814 263 E CB -0.214 29.449 29.700 -0.060 0.000 0.752 263 E HN 0.368 nan 8.360 nan 0.000 0.466 264 R N 0.422 120.874 120.500 -0.080 0.000 2.081 264 R HA -0.052 4.296 4.340 0.013 0.000 0.235 264 R C 2.357 178.622 176.300 -0.058 0.000 1.131 264 R CA 1.317 57.378 56.100 -0.065 0.000 0.960 264 R CB -0.084 30.169 30.300 -0.079 0.000 0.856 264 R HN 0.107 nan 8.270 nan 0.000 0.436 265 M N 0.304 119.858 119.600 -0.077 0.000 2.132 265 M HA -0.144 4.344 4.480 0.013 0.000 0.263 265 M C 2.187 178.453 176.300 -0.056 0.000 1.065 265 M CA 1.795 57.052 55.300 -0.071 0.000 1.122 265 M CB -0.134 32.410 32.600 -0.093 0.000 1.365 265 M HN 0.065 nan 8.290 nan 0.000 0.411 266 K N -0.110 120.256 120.400 -0.058 0.000 2.063 266 K HA -0.105 4.223 4.320 0.013 0.000 0.208 266 K C 2.132 178.726 176.600 -0.011 0.000 1.048 266 K CA 1.683 57.948 56.287 -0.036 0.000 0.928 266 K CB -0.186 32.288 32.500 -0.043 0.000 0.713 266 K HN 0.187 nan 8.250 nan 0.000 0.442 267 S N 0.691 116.382 115.700 -0.015 0.000 2.356 267 S HA -0.154 4.324 4.470 0.013 0.000 0.223 267 S C 2.122 176.729 174.600 0.012 0.000 1.032 267 S CA 1.249 59.449 58.200 -0.001 0.000 1.005 267 S CB -0.254 62.941 63.200 -0.008 0.000 0.867 267 S HN 0.451 nan 8.310 nan 0.000 0.449 268 A N 1.452 124.275 122.820 0.005 0.000 1.902 268 A HA -0.012 4.316 4.320 0.013 0.000 0.217 268 A C 2.118 179.734 177.584 0.052 0.000 1.181 268 A CA 1.166 53.215 52.037 0.020 0.000 0.623 268 A CB -0.736 18.267 19.000 0.005 0.000 0.818 268 A HN 0.452 nan 8.150 nan 0.000 0.443 269 L N -1.223 120.028 121.223 0.048 0.000 2.056 269 L HA -0.178 4.170 4.340 0.013 0.000 0.207 269 L C 2.876 179.846 176.870 0.166 0.000 1.078 269 L CA 1.366 56.275 54.840 0.115 0.000 0.749 269 L CB -0.520 41.553 42.059 0.025 0.000 0.901 269 L HN 0.358 nan 8.230 nan 0.000 0.433 270 R N -0.135 120.422 120.500 0.096 0.000 2.083 270 R HA -0.162 4.186 4.340 0.013 0.000 0.237 270 R C 2.369 178.708 176.300 0.065 0.000 1.137 270 R CA 1.772 57.921 56.100 0.082 0.000 0.951 270 R CB -0.452 29.878 30.300 0.050 0.000 0.851 270 R HN 0.228 nan 8.270 nan 0.000 0.434 271 E N 0.484 120.715 120.200 0.052 0.000 2.160 271 E HA -0.166 4.191 4.350 0.013 0.000 0.195 271 E C 1.864 178.488 176.600 0.040 0.000 0.991 271 E CA 1.355 57.777 56.400 0.037 0.000 0.810 271 E CB -0.227 29.491 29.700 0.030 0.000 0.742 271 E HN 0.411 nan 8.360 nan 0.000 0.466 272 M N -1.395 118.251 119.600 0.077 0.000 2.476 272 M HA 0.132 4.620 4.480 0.013 0.000 0.262 272 M C 1.844 178.123 176.300 -0.034 0.000 1.079 272 M CA 1.140 56.481 55.300 0.068 0.000 1.104 272 M CB 0.453 33.182 32.600 0.215 0.000 1.409 272 M HN 0.473 nan 8.290 nan 0.000 0.467 273 G N -0.491 108.303 108.800 -0.009 0.000 2.144 273 G HA2 -0.242 3.726 3.960 0.013 0.000 0.218 273 G HA3 -0.242 3.726 3.960 0.013 0.000 0.218 273 G C -0.331 174.508 174.900 -0.101 0.000 0.988 273 G CA -0.633 44.425 45.100 -0.071 0.000 0.659 273 G HN 0.380 nan 8.290 nan 0.000 0.522 274 Y N 0.405 120.727 120.300 0.037 0.000 2.346 274 Y HA 0.475 5.032 4.550 0.012 0.000 0.330 274 Y C 1.251 177.198 175.900 0.079 0.000 1.178 274 Y CA -0.221 57.913 58.100 0.056 0.000 1.331 274 Y CB 0.636 39.120 38.460 0.040 0.000 1.253 274 Y HN 0.201 nan 8.280 nan 0.000 0.529 275 R N 5.347 126.022 120.500 0.291 0.000 2.216 275 R HA 0.465 4.813 4.340 0.013 0.000 0.332 275 R C -0.955 175.607 176.300 0.438 0.000 1.056 275 R CA -0.222 56.052 56.100 0.289 0.000 0.901 275 R CB -0.191 30.240 30.300 0.219 0.000 1.039 275 R HN 0.803 nan 8.270 nan 0.000 0.456 276 I N 0.070 120.842 120.570 0.336 0.000 2.957 276 I HA 0.570 4.748 4.170 0.013 0.000 0.310 276 I C -0.035 176.256 176.117 0.289 0.000 1.063 276 I CA -1.090 60.366 61.300 0.260 0.000 1.033 276 I CB 2.263 40.330 38.000 0.111 0.000 1.230 276 I HN 0.493 nan 8.210 nan 0.000 0.447 277 T N -1.474 113.196 114.554 0.194 0.000 2.899 277 T HA 0.222 4.580 4.350 0.013 0.000 0.284 277 T C -0.042 174.690 174.700 0.053 0.000 1.004 277 T CA -0.465 61.719 62.100 0.139 0.000 1.043 277 T CB 1.110 70.009 68.868 0.050 0.000 1.013 277 T HN 0.676 nan 8.240 nan 0.000 0.518 278 D N 1.531 121.945 120.400 0.023 0.000 2.608 278 D HA 0.151 4.799 4.640 0.013 0.000 0.224 278 D C 0.092 176.349 176.300 -0.072 0.000 1.123 278 D CA 0.060 54.048 54.000 -0.019 0.000 1.030 278 D CB -0.475 40.316 40.800 -0.014 0.000 1.093 278 D HN 0.549 nan 8.370 nan 0.000 0.497 279 S N 2.266 117.900 115.700 -0.110 0.000 2.549 279 S HA 0.205 4.683 4.470 0.013 0.000 0.279 279 S C 0.808 175.234 174.600 -0.290 0.000 1.321 279 S CA -0.435 57.623 58.200 -0.237 0.000 1.054 279 S CB 0.421 63.435 63.200 -0.310 0.000 0.899 279 S HN 0.321 nan 8.310 nan 0.000 0.497 280 R N 3.397 123.682 120.500 -0.359 0.000 2.629 280 R HA 0.265 4.613 4.340 0.013 0.000 0.386 280 R C 0.801 176.925 176.300 -0.294 0.000 1.071 280 R CA -0.042 55.897 56.100 -0.268 0.000 1.104 280 R CB 0.207 30.351 30.300 -0.261 0.000 1.370 280 R HN 0.662 nan 8.270 nan 0.000 0.574 281 G N 1.135 109.517 108.800 -0.696 0.000 2.702 281 G HA2 0.057 4.025 3.960 0.013 0.000 0.254 281 G HA3 0.057 4.025 3.960 0.013 0.000 0.254 281 G C 0.244 174.609 174.900 -0.892 0.000 1.380 281 G CA -0.484 44.109 45.100 -0.846 0.000 1.042 281 G HN 0.218 nan 8.290 nan 0.000 0.557 282 N N -0.421 117.686 118.700 -0.988 0.000 2.575 282 N HA 0.262 5.010 4.740 0.013 0.000 0.275 282 N C -0.709 174.586 175.510 -0.358 0.000 1.202 282 N CA -0.446 52.101 53.050 -0.838 0.000 0.945 282 N CB -0.426 37.366 38.487 -1.157 0.000 1.247 282 N HN 0.422 nan 8.380 nan 0.000 0.510 283 F N -2.533 117.211 119.950 -0.344 0.000 2.741 283 F HA 0.653 5.187 4.527 0.012 0.000 0.311 283 F C -1.195 174.477 175.800 -0.214 0.000 1.149 283 F CA -1.716 56.127 58.000 -0.262 0.000 0.930 283 F CB 0.562 39.400 39.000 -0.270 0.000 1.312 283 F HN -0.108 nan 8.300 nan 0.000 0.450 284 V N -0.296 119.676 119.914 0.097 0.000 2.815 284 V HA 0.782 4.910 4.120 0.013 0.000 0.314 284 V C -1.726 174.436 176.094 0.114 0.000 1.064 284 V CA -0.916 61.408 62.300 0.039 0.000 0.952 284 V CB 1.935 33.717 31.823 -0.070 0.000 1.020 284 V HN 0.990 nan 8.190 nan 0.000 0.439 285 F N 3.252 123.152 119.950 -0.082 0.000 2.477 285 F HA 0.789 5.324 4.527 0.013 0.000 0.335 285 F C -0.542 175.079 175.800 -0.299 0.000 1.130 285 F CA -0.623 57.247 58.000 -0.217 0.000 0.948 285 F CB 1.888 40.707 39.000 -0.302 0.000 1.154 285 F HN 0.504 nan 8.300 nan 0.000 0.439 286 V N 6.948 126.390 119.914 -0.786 0.000 2.384 286 V HA 0.295 4.423 4.120 0.013 0.000 0.287 286 V C -0.420 175.358 176.094 -0.527 0.000 1.020 286 V CA -0.791 61.223 62.300 -0.476 0.000 0.850 286 V CB 0.946 32.527 31.823 -0.403 0.000 0.987 286 V HN 0.519 nan 8.190 nan 0.000 0.436 287 F N 5.489 125.440 119.950 0.002 0.000 2.504 287 F HA 0.571 5.108 4.527 0.016 0.000 0.369 287 F C 0.533 176.382 175.800 0.083 0.000 1.082 287 F CA 0.230 58.290 58.000 0.100 0.000 1.216 287 F CB 0.548 39.648 39.000 0.166 0.000 1.108 287 F HN 0.289 nan 8.300 nan 0.000 0.554 288 M N 1.857 121.600 119.600 0.238 0.000 2.433 288 M HA 0.417 4.904 4.480 0.013 0.000 0.290 288 M C -0.212 176.189 176.300 0.169 0.000 1.173 288 M CA -0.898 54.516 55.300 0.190 0.000 0.905 288 M CB 1.910 34.583 32.600 0.123 0.000 1.692 288 M HN 0.569 nan 8.290 nan 0.000 0.462 289 E N 1.024 121.311 120.200 0.145 0.000 2.392 289 E HA 0.394 4.751 4.350 0.013 0.000 0.264 289 E C 0.966 177.628 176.600 0.103 0.000 1.024 289 E CA 0.431 56.899 56.400 0.113 0.000 0.903 289 E CB 0.292 nan 29.700 nan 0.000 0.963 289 E HN 0.803 nan 8.360 nan 0.000 0.432 290 K N 1.456 121.909 120.400 0.089 0.000 2.052 290 K HA -0.272 4.056 4.320 0.013 0.000 0.215 290 K C 1.772 178.413 176.600 0.069 0.000 1.053 290 K CA 2.360 58.691 56.287 0.073 0.000 0.934 290 K CB -0.727 31.811 32.500 0.063 0.000 0.717 290 K HN 0.709 nan 8.250 nan 0.000 0.450 291 E N -0.255 119.988 120.200 0.070 0.000 2.072 291 E HA -0.123 4.235 4.350 0.013 0.000 0.190 291 E C 2.103 178.766 176.600 0.104 0.000 0.982 291 E CA 1.056 57.498 56.400 0.070 0.000 0.803 291 E CB -0.220 29.512 29.700 0.054 0.000 0.755 291 E HN 0.775 nan 8.360 nan 0.000 0.453 292 E N 1.090 121.367 120.200 0.128 0.000 2.153 292 E HA -0.185 4.173 4.350 0.013 0.000 0.194 292 E C 2.068 178.834 176.600 0.277 0.000 0.988 292 E CA 0.830 57.366 56.400 0.227 0.000 0.811 292 E CB 0.100 29.927 29.700 0.212 0.000 0.746 292 E HN 0.059 nan 8.360 nan 0.000 0.466 293 K N 0.464 120.949 120.400 0.142 0.000 2.057 293 K HA -0.171 4.157 4.320 0.013 0.000 0.207 293 K C 1.886 178.490 176.600 0.006 0.000 1.049 293 K CA 1.316 57.627 56.287 0.040 0.000 0.931 293 K CB 0.113 32.625 32.500 0.020 0.000 0.714 293 K HN 0.014 nan 8.250 nan 0.000 0.440 294 E N 0.091 120.319 120.200 0.048 0.000 2.110 294 E HA -0.201 4.157 4.350 0.013 0.000 0.193 294 E C 2.448 179.086 176.600 0.064 0.000 0.988 294 E CA 1.600 58.020 56.400 0.033 0.000 0.804 294 E CB -0.365 29.359 29.700 0.041 0.000 0.745 294 E HN 0.432 nan 8.360 nan 0.000 0.458 295 R N 1.206 121.800 120.500 0.157 0.000 2.096 295 R HA -0.091 4.257 4.340 0.013 0.000 0.235 295 R C 2.342 178.783 176.300 0.234 0.000 1.127 295 R CA 1.593 57.855 56.100 0.271 0.000 0.968 295 R CB -1.522 29.028 30.300 0.417 0.000 0.861 295 R HN 0.211 nan 8.270 nan 0.000 0.440 296 L N 0.490 121.635 121.223 -0.129 0.000 2.056 296 L HA 0.037 4.385 4.340 0.013 0.000 0.207 296 L C 2.404 179.123 176.870 -0.251 0.000 1.078 296 L CA 1.604 56.015 54.840 -0.714 0.000 0.749 296 L CB -0.335 41.100 42.059 -1.040 0.000 0.901 296 L HN 0.404 nan 8.230 nan 0.000 0.433 297 L N -0.121 121.011 121.223 -0.151 0.000 2.042 297 L HA -0.205 4.143 4.340 0.013 0.000 0.210 297 L C 2.980 179.828 176.870 -0.037 0.000 1.076 297 L CA 1.719 56.502 54.840 -0.096 0.000 0.749 297 L CB -1.364 40.645 42.059 -0.082 0.000 0.893 297 L HN 0.496 nan 8.230 nan 0.000 0.432 298 E N -0.399 119.809 120.200 0.014 0.000 2.110 298 E HA -0.310 4.048 4.350 0.013 0.000 0.193 298 E C 1.878 178.508 176.600 0.050 0.000 0.988 298 E CA 1.612 58.034 56.400 0.036 0.000 0.804 298 E CB -1.032 28.710 29.700 0.070 0.000 0.745 298 E HN 0.664 nan 8.360 nan 0.000 0.458 299 H N 0.061 119.127 119.070 -0.007 0.000 2.321 299 H HA 0.083 4.647 4.556 0.013 0.000 0.300 299 H C 2.169 177.475 175.328 -0.037 0.000 1.087 299 H CA 1.841 57.890 56.048 0.001 0.000 1.319 299 H CB -0.121 29.659 29.762 0.030 0.000 1.379 299 H HN 0.326 nan 8.280 nan 0.000 0.501 300 L N -0.109 121.116 121.223 0.004 0.000 2.056 300 L HA -0.144 4.204 4.340 0.013 0.000 0.207 300 L C 2.751 179.573 176.870 -0.079 0.000 1.078 300 L CA 1.587 56.392 54.840 -0.059 0.000 0.749 300 L CB -0.483 41.525 42.059 -0.084 0.000 0.901 300 L HN 0.301 nan 8.230 nan 0.000 0.433 301 R N 0.203 120.664 120.500 -0.065 0.000 2.083 301 R HA -0.173 4.174 4.340 0.013 0.000 0.237 301 R C 2.121 178.382 176.300 -0.064 0.000 1.137 301 R CA 2.148 58.215 56.100 -0.055 0.000 0.951 301 R CB -0.520 29.755 30.300 -0.040 0.000 0.851 301 R HN 0.170 nan 8.270 nan 0.000 0.434 302 T N 0.198 114.702 114.554 -0.084 0.000 2.803 302 T HA -0.090 4.268 4.350 0.013 0.000 0.269 302 T C 1.459 176.086 174.700 -0.122 0.000 1.052 302 T CA 1.665 63.703 62.100 -0.104 0.000 1.136 302 T CB -0.004 68.783 68.868 -0.134 0.000 0.864 302 T HN 0.188 nan 8.240 nan 0.000 0.467 303 K N 1.152 121.464 120.400 -0.145 0.000 2.397 303 K HA 0.239 4.566 4.320 0.013 0.000 0.202 303 K C 0.576 177.134 176.600 -0.069 0.000 1.022 303 K CA -0.224 55.991 56.287 -0.119 0.000 1.141 303 K CB -0.309 32.101 32.500 -0.149 0.000 0.857 303 K HN 0.403 nan 8.250 nan 0.000 0.514 304 N N 0.542 119.208 118.700 -0.056 0.000 2.783 304 N HA -0.139 4.609 4.740 0.013 0.000 0.247 304 N C -1.150 174.345 175.510 -0.025 0.000 1.089 304 N CA 0.658 53.689 53.050 -0.031 0.000 0.690 304 N CB -1.327 37.147 38.487 -0.022 0.000 0.991 304 N HN 0.188 nan 8.380 nan 0.000 0.552 305 V N 0.520 120.408 119.914 -0.044 0.000 2.487 305 V HA 0.771 4.899 4.120 0.013 0.000 0.298 305 V C 0.311 176.355 176.094 -0.084 0.000 1.028 305 V CA -0.713 61.552 62.300 -0.057 0.000 0.860 305 V CB 1.811 33.592 31.823 -0.070 0.000 0.991 305 V HN 0.348 nan 8.190 nan 0.000 0.427 306 A N 4.984 127.736 122.820 -0.114 0.000 2.276 306 A HA 0.891 5.219 4.320 0.013 0.000 0.316 306 A C -0.248 177.145 177.584 -0.318 0.000 1.229 306 A CA -0.401 51.511 52.037 -0.207 0.000 0.851 306 A CB 1.291 20.152 19.000 -0.230 0.000 1.165 306 A HN 1.327 nan 8.150 nan 0.000 0.513 307 V N 0.272 120.024 119.914 -0.270 0.000 3.182 307 V HA 0.894 5.022 4.120 0.013 0.000 0.311 307 V C -0.298 175.641 176.094 -0.258 0.000 1.221 307 V CA -1.262 60.873 62.300 -0.274 0.000 1.060 307 V CB 1.582 33.270 31.823 -0.225 0.000 1.164 307 V HN 0.858 nan 8.190 nan 0.000 0.466 308 R N 1.266 121.641 120.500 -0.208 0.000 2.255 308 R HA 0.626 4.974 4.340 0.013 0.000 0.326 308 R C -0.259 175.916 176.300 -0.208 0.000 0.986 308 R CA 0.249 56.227 56.100 -0.203 0.000 0.847 308 R CB 0.957 31.208 30.300 -0.082 0.000 1.111 308 R HN 1.087 nan 8.270 nan 0.000 0.452 309 S N 4.221 119.716 115.700 -0.343 0.000 2.499 309 S HA 0.586 5.064 4.470 0.013 0.000 0.279 309 S C -0.930 173.371 174.600 -0.499 0.000 1.219 309 S CA -0.326 57.705 58.200 -0.281 0.000 1.062 309 S CB 0.136 63.209 63.200 -0.211 0.000 0.978 309 S HN 0.421 nan 8.310 nan 0.000 0.489 310 F N 2.307 122.236 119.950 -0.035 0.000 2.631 310 F HA 0.573 5.106 4.527 0.011 0.000 0.328 310 F C 1.382 177.225 175.800 0.072 0.000 1.067 310 F CA -1.154 56.878 58.000 0.053 0.000 0.969 310 F CB 1.216 40.333 39.000 0.196 0.000 1.332 310 F HN 0.577 nan 8.300 nan 0.000 0.490 311 R N 0.328 121.004 120.500 0.294 0.000 2.096 311 R HA -0.148 4.200 4.340 0.013 0.000 0.240 311 R C 1.102 177.540 176.300 0.231 0.000 1.139 311 R CA 2.021 58.244 56.100 0.206 0.000 0.952 311 R CB 0.014 30.431 30.300 0.195 0.000 0.854 311 R HN 0.568 nan 8.270 nan 0.000 0.436 312 E N -1.056 119.344 120.200 0.333 0.000 2.474 312 E HA 0.199 4.556 4.350 0.013 0.000 0.195 312 E C 0.427 177.243 176.600 0.360 0.000 1.039 312 E CA 0.651 57.277 56.400 0.377 0.000 0.881 312 E CB 1.501 31.494 29.700 0.488 0.000 0.970 312 E HN 0.523 nan 8.360 nan 0.000 0.486 313 G N 0.083 109.014 108.800 0.219 0.000 2.360 313 G HA2 0.272 4.240 3.960 0.013 0.000 0.276 313 G HA3 0.272 4.240 3.960 0.013 0.000 0.276 313 G C -1.412 173.295 174.900 -0.321 0.000 1.256 313 G CA -0.163 44.841 45.100 -0.160 0.000 0.890 313 G HN 0.079 nan 8.290 nan 0.000 0.486 314 V N -2.157 117.349 119.914 -0.680 0.000 2.656 314 V HA 0.877 5.005 4.120 0.013 0.000 0.307 314 V C -0.195 175.517 176.094 -0.637 0.000 1.051 314 V CA -1.118 60.909 62.300 -0.454 0.000 0.893 314 V CB 1.783 33.410 31.823 -0.327 0.000 0.999 314 V HN 0.921 nan 8.190 nan 0.000 0.426 315 R N 4.135 124.516 120.500 -0.198 0.000 2.229 315 R HA 0.639 4.987 4.340 0.013 0.000 0.328 315 R C -1.389 174.824 176.300 -0.145 0.000 1.009 315 R CA -0.579 55.441 56.100 -0.133 0.000 0.864 315 R CB 1.146 31.436 30.300 -0.017 0.000 1.085 315 R HN 0.914 nan 8.270 nan 0.000 0.453 316 I N 4.091 124.579 120.570 -0.137 0.000 2.390 316 I HA 0.150 4.328 4.170 0.013 0.000 0.283 316 I C 0.227 176.309 176.117 -0.059 0.000 1.016 316 I CA -0.570 60.651 61.300 -0.132 0.000 1.151 316 I CB 2.026 39.927 38.000 -0.165 0.000 1.293 316 I HN 0.454 nan 8.210 nan 0.000 0.458 317 T N 6.266 120.777 114.554 -0.072 0.000 2.930 317 T HA 0.233 4.591 4.350 0.013 0.000 0.306 317 T C 0.533 175.198 174.700 -0.057 0.000 1.045 317 T CA -0.237 61.847 62.100 -0.026 0.000 1.134 317 T CB 0.539 69.381 68.868 -0.044 0.000 0.961 317 T HN 0.189 nan 8.240 nan 0.000 0.545 318 I N 3.288 123.817 120.570 -0.068 0.000 2.533 318 I HA 0.274 4.452 4.170 0.013 0.000 0.284 318 I C 1.138 177.215 176.117 -0.067 0.000 1.109 318 I CA 0.247 61.495 61.300 -0.086 0.000 1.412 318 I CB -0.072 37.853 38.000 -0.125 0.000 1.396 318 I HN 0.765 nan 8.210 nan 0.000 0.543 319 G N 6.626 115.396 108.800 -0.051 0.000 3.122 319 G HA2 0.424 4.391 3.960 0.013 0.000 0.180 319 G HA3 0.424 4.391 3.960 0.013 0.000 0.180 319 G C -0.285 174.623 174.900 0.015 0.000 1.279 319 G CA -0.673 44.393 45.100 -0.057 0.000 0.987 319 G HN 0.477 nan 8.290 nan 0.000 0.589 320 K N -0.488 119.913 120.400 0.003 0.000 2.180 320 K HA 0.187 4.514 4.320 0.013 0.000 0.251 320 K C 1.518 178.235 176.600 0.194 0.000 1.014 320 K CA -0.479 55.889 56.287 0.135 0.000 0.913 320 K CB 0.954 33.483 32.500 0.049 0.000 1.008 320 K HN 0.341 nan 8.250 nan 0.000 0.490 321 R N 2.045 122.743 120.500 0.330 0.000 2.103 321 R HA -0.221 4.127 4.340 0.013 0.000 0.242 321 R C 1.899 178.263 176.300 0.105 0.000 1.142 321 R CA 2.071 58.307 56.100 0.227 0.000 0.960 321 R CB -0.435 30.030 30.300 0.275 0.000 0.858 321 R HN 0.780 nan 8.270 nan 0.000 0.439 322 E N 0.874 121.128 120.200 0.091 0.000 2.110 322 E HA -0.210 4.148 4.350 0.013 0.000 0.193 322 E C 1.330 177.947 176.600 0.029 0.000 0.988 322 E CA 1.699 58.130 56.400 0.051 0.000 0.804 322 E CB -0.094 29.632 29.700 0.044 0.000 0.745 322 E HN 0.646 nan 8.360 nan 0.000 0.458 323 E N 0.247 120.461 120.200 0.024 0.000 2.072 323 E HA -0.094 4.264 4.350 0.013 0.000 0.190 323 E C 2.057 178.648 176.600 -0.014 0.000 0.982 323 E CA 0.880 57.280 56.400 -0.000 0.000 0.803 323 E CB -0.049 29.645 29.700 -0.010 0.000 0.755 323 E HN 0.272 nan 8.360 nan 0.000 0.453 324 N N 1.387 120.082 118.700 -0.008 0.000 2.084 324 N HA -0.158 4.590 4.740 0.013 0.000 0.190 324 N C 1.389 176.883 175.510 -0.026 0.000 1.030 324 N CA 1.103 54.136 53.050 -0.030 0.000 0.849 324 N CB -0.362 38.105 38.487 -0.034 0.000 1.012 324 N HN 0.141 nan 8.380 nan 0.000 0.423 325 D N 0.787 121.185 120.400 -0.004 0.000 2.123 325 D HA -0.157 4.491 4.640 0.013 0.000 0.196 325 D C 1.900 178.200 176.300 -0.001 0.000 0.992 325 D CA 0.646 54.646 54.000 0.001 0.000 0.833 325 D CB -0.136 40.674 40.800 0.016 0.000 0.954 325 D HN 0.181 nan 8.370 nan 0.000 0.455 326 M N 0.573 120.173 119.600 -0.001 0.000 2.132 326 M HA -0.152 4.336 4.480 0.013 0.000 0.263 326 M C 1.898 178.190 176.300 -0.013 0.000 1.065 326 M CA 0.946 56.246 55.300 0.000 0.000 1.122 326 M CB -0.369 32.231 32.600 -0.001 0.000 1.365 326 M HN -0.082 nan 8.290 nan 0.000 0.411 327 I N 1.233 121.780 120.570 -0.037 0.000 2.151 327 I HA -0.337 3.841 4.170 0.013 0.000 0.243 327 I C 2.485 178.560 176.117 -0.069 0.000 1.080 327 I CA 1.445 62.703 61.300 -0.069 0.000 1.339 327 I CB -1.443 36.499 38.000 -0.097 0.000 1.039 327 I HN 0.376 nan 8.210 nan 0.000 0.409 328 L N -0.421 120.773 121.223 -0.049 0.000 2.056 328 L HA -0.176 4.172 4.340 0.013 0.000 0.207 328 L C 2.771 179.643 176.870 0.003 0.000 1.078 328 L CA 1.047 55.866 54.840 -0.034 0.000 0.749 328 L CB -0.616 41.431 42.059 -0.021 0.000 0.901 328 L HN 0.178 nan 8.230 nan 0.000 0.433 329 R N 0.125 120.633 120.500 0.013 0.000 2.094 329 R HA -0.179 4.169 4.340 0.013 0.000 0.239 329 R C 2.227 178.556 176.300 0.049 0.000 1.137 329 R CA 1.609 57.731 56.100 0.036 0.000 0.943 329 R CB -0.340 29.983 30.300 0.039 0.000 0.850 329 R HN 0.404 nan 8.270 nan 0.000 0.433 330 E N 0.628 120.852 120.200 0.040 0.000 2.150 330 E HA -0.146 4.212 4.350 0.013 0.000 0.193 330 E C 2.144 178.758 176.600 0.024 0.000 0.985 330 E CA 0.903 57.330 56.400 0.046 0.000 0.814 330 E CB -0.094 29.649 29.700 0.072 0.000 0.752 330 E HN 0.389 nan 8.360 nan 0.000 0.466 331 L N 0.806 122.026 121.223 -0.005 0.000 2.240 331 L HA -0.102 4.245 4.340 0.013 0.000 0.211 331 L C 2.648 179.678 176.870 0.267 0.000 1.106 331 L CA 0.836 55.701 54.840 0.041 0.000 0.793 331 L CB -0.264 41.653 42.059 -0.236 0.000 0.927 331 L HN 0.041 nan 8.230 nan 0.000 0.446 332 E N 0.281 120.578 120.200 0.162 0.000 2.015 332 E HA -0.171 4.187 4.350 0.013 0.000 0.191 332 E C 2.248 178.922 176.600 0.124 0.000 0.991 332 E CA 1.553 58.042 56.400 0.150 0.000 0.802 332 E CB -0.480 29.271 29.700 0.086 0.000 0.759 332 E HN 0.463 nan 8.360 nan 0.000 0.447 333 V N -1.396 118.574 119.914 0.094 0.000 2.490 333 V HA 0.038 4.166 4.120 0.013 0.000 0.250 333 V C 1.568 177.695 176.094 0.055 0.000 1.061 333 V CA 1.526 63.858 62.300 0.053 0.000 1.064 333 V CB -1.139 30.701 31.823 0.028 0.000 0.670 333 V HN 0.376 nan 8.190 nan 0.000 0.461 334 F N 0.000 119.918 119.950 -0.054 0.000 2.286 334 F HA 0.000 4.534 4.527 0.012 0.000 0.279 334 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 334 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574