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 1b4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDLSQRPRRL RKSPALRAMF EETTLSLNDL VLPIFVEEEI DDYKAVEAMP DATA SEQUENCE GVMRIPEKHL AREIERIANA GIRSVMTFGI SHHTDETGSD AWREDGLVAR DATA SEQUENCE MSRICKQTVP EMIVMSDTCF CEYTSHGHCG VLKEHGVDND ATLENLGKQA DATA SEQUENCE VVAAAAGADF IAPSAAMDGQ VQAIRQALDA AGFKDTAIMS YSTKFASSFY DATA SEQUENCE GPFREAAGSA LKGDRKSYQM NPMNRREAIR ESLLDEAQGA DCLMVKPAGA DATA SEQUENCE YLDIVRELRE RTELPIGAYQ VSGEYAMIKF AALAGAIDEE KVVLESLGSI DATA SEQUENCE KRAGADLIFS YFALDLAEKK ILR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 D N 2.553 122.949 120.400 -0.007 0.000 2.479 3 D HA 0.390 5.037 4.640 0.011 0.000 0.218 3 D C -0.672 175.622 176.300 -0.008 0.000 1.131 3 D CA 0.027 54.023 54.000 -0.007 0.000 0.916 3 D CB 0.558 41.354 40.800 -0.006 0.000 1.022 3 D HN 0.234 nan 8.370 nan 0.000 0.515 4 L N 1.961 123.178 121.223 -0.010 0.000 2.377 4 L HA 0.096 4.443 4.340 0.011 0.000 0.270 4 L C 1.547 178.409 176.870 -0.014 0.000 0.991 4 L CA -0.332 54.501 54.840 -0.012 0.000 0.851 4 L CB 1.932 43.983 42.059 -0.014 0.000 1.218 4 L HN 0.212 nan 8.230 nan 0.000 0.420 5 S N 2.602 118.294 115.700 -0.013 0.000 2.395 5 S HA 0.017 4.493 4.470 0.011 0.000 0.225 5 S C 0.688 175.276 174.600 -0.019 0.000 1.027 5 S CA 0.441 58.632 58.200 -0.015 0.000 0.965 5 S CB 0.161 63.354 63.200 -0.012 0.000 0.812 5 S HN 0.664 nan 8.310 nan 0.000 0.482 6 Q N 1.077 120.865 119.800 -0.020 0.000 2.303 6 Q HA 0.469 4.815 4.340 0.011 0.000 0.257 6 Q C -0.925 175.057 176.000 -0.029 0.000 0.941 6 Q CA -0.145 55.642 55.803 -0.026 0.000 0.931 6 Q CB 1.217 29.941 28.738 -0.024 0.000 1.215 6 Q HN 0.350 nan 8.270 nan 0.000 0.437 7 R N 3.632 124.109 120.500 -0.038 0.000 2.487 7 R HA 0.216 4.563 4.340 0.011 0.000 0.288 7 R C -2.076 174.190 176.300 -0.057 0.000 1.394 7 R CA -1.615 54.461 56.100 -0.041 0.000 1.155 7 R CB 1.127 31.405 30.300 -0.037 0.000 1.156 7 R HN 0.430 nan 8.270 nan 0.000 0.553 8 P HA -0.092 nan 4.420 nan 0.000 0.222 8 P C 0.718 177.971 177.300 -0.077 0.000 1.147 8 P CA 0.880 63.937 63.100 -0.072 0.000 0.790 8 P CB 0.275 31.943 31.700 -0.054 0.000 0.780 9 R N -0.423 120.044 120.500 -0.056 0.000 2.293 9 R HA -0.027 4.320 4.340 0.011 0.000 0.219 9 R C 2.166 178.431 176.300 -0.059 0.000 1.091 9 R CA 0.664 56.735 56.100 -0.049 0.000 1.004 9 R CB -0.352 29.929 30.300 -0.033 0.000 0.865 9 R HN 0.262 nan 8.270 nan 0.000 0.469 10 R N 0.367 120.821 120.500 -0.076 0.000 2.152 10 R HA -0.046 4.301 4.340 0.011 0.000 0.232 10 R C 1.430 177.665 176.300 -0.109 0.000 1.117 10 R CA 0.909 56.961 56.100 -0.080 0.000 0.981 10 R CB -0.019 30.229 30.300 -0.087 0.000 0.870 10 R HN 0.208 nan 8.270 nan 0.000 0.451 11 L N -0.000 121.120 121.223 -0.171 0.000 2.653 11 L HA 0.174 4.521 4.340 0.011 0.000 0.231 11 L C 1.216 178.038 176.870 -0.080 0.000 1.153 11 L CA 0.146 54.847 54.840 -0.231 0.000 0.933 11 L CB 0.193 41.898 42.059 -0.590 0.000 1.175 11 L HN 0.045 nan 8.230 nan 0.000 0.473 12 R N -0.688 119.784 120.500 -0.047 0.000 2.437 12 R HA 0.074 4.420 4.340 0.011 0.000 0.257 12 R C 1.610 177.911 176.300 0.002 0.000 0.927 12 R CA -0.197 55.897 56.100 -0.009 0.000 1.078 12 R CB 0.447 30.736 30.300 -0.018 0.000 1.161 12 R HN 0.067 nan 8.270 nan 0.000 0.529 13 K N 1.457 121.856 120.400 -0.001 0.000 2.074 13 K HA -0.118 4.209 4.320 0.011 0.000 0.209 13 K C 0.549 177.157 176.600 0.013 0.000 1.048 13 K CA 1.661 57.950 56.287 0.003 0.000 0.926 13 K CB 0.190 32.690 32.500 0.001 0.000 0.713 13 K HN 0.174 nan 8.250 nan 0.000 0.444 14 S N -2.888 112.827 115.700 0.025 0.000 2.651 14 S HA 0.382 4.859 4.470 0.011 0.000 0.279 14 S C -2.508 172.113 174.600 0.034 0.000 1.148 14 S CA -1.397 56.818 58.200 0.025 0.000 0.837 14 S CB 1.851 65.066 63.200 0.026 0.000 1.138 14 S HN -0.221 nan 8.310 nan 0.000 0.478 15 P HA 0.030 nan 4.420 nan 0.000 0.217 15 P C 1.547 178.865 177.300 0.031 0.000 1.150 15 P CA 2.003 65.118 63.100 0.025 0.000 0.832 15 P CB -0.198 31.510 31.700 0.014 0.000 0.787 16 A N -0.695 122.144 122.820 0.032 0.000 1.902 16 A HA -0.154 4.172 4.320 0.011 0.000 0.217 16 A C 2.211 179.829 177.584 0.058 0.000 1.181 16 A CA 1.370 53.425 52.037 0.030 0.000 0.623 16 A CB -1.605 17.410 19.000 0.026 0.000 0.818 16 A HN 0.111 nan 8.150 nan 0.000 0.443 17 L N -1.157 120.125 121.223 0.099 0.000 2.093 17 L HA -0.149 4.197 4.340 0.011 0.000 0.208 17 L C 2.858 179.883 176.870 0.258 0.000 1.085 17 L CA 1.200 56.166 54.840 0.209 0.000 0.755 17 L CB -0.366 41.795 42.059 0.170 0.000 0.904 17 L HN 0.361 nan 8.230 nan 0.000 0.435 18 R N -0.396 120.188 120.500 0.140 0.000 2.115 18 R HA -0.087 4.260 4.340 0.011 0.000 0.230 18 R C 2.354 178.716 176.300 0.102 0.000 1.111 18 R CA 1.122 57.299 56.100 0.128 0.000 0.976 18 R CB -0.337 30.004 30.300 0.068 0.000 0.870 18 R HN 0.328 nan 8.270 nan 0.000 0.445 19 A N 0.936 123.789 122.820 0.055 0.000 1.929 19 A HA -0.118 4.208 4.320 0.011 0.000 0.216 19 A C 2.113 179.672 177.584 -0.043 0.000 1.176 19 A CA 1.073 53.114 52.037 0.007 0.000 0.628 19 A CB -0.296 18.700 19.000 -0.006 0.000 0.816 19 A HN 0.156 nan 8.150 nan 0.000 0.444 20 M N -1.764 117.786 119.600 -0.083 0.000 2.159 20 M HA -0.049 4.437 4.480 0.011 0.000 0.263 20 M C 1.299 177.290 176.300 -0.514 0.000 1.063 20 M CA 1.441 56.546 55.300 -0.325 0.000 1.110 20 M CB -0.289 32.020 32.600 -0.484 0.000 1.374 20 M HN 0.454 nan 8.290 nan 0.000 0.411 21 F N -0.157 119.790 119.950 -0.005 0.000 2.776 21 F HA 0.134 4.666 4.527 0.009 0.000 0.300 21 F C 0.947 176.744 175.800 -0.005 0.000 1.116 21 F CA -0.282 57.715 58.000 -0.004 0.000 1.375 21 F CB -0.266 38.731 39.000 -0.004 0.000 1.109 21 F HN 0.072 nan 8.300 nan 0.000 0.585 22 E N 1.801 122.056 120.200 0.092 0.000 2.585 22 E HA -0.103 4.253 4.350 0.011 0.000 0.252 22 E C 0.821 177.442 176.600 0.035 0.000 0.981 22 E CA 0.176 56.609 56.400 0.055 0.000 0.943 22 E CB 0.390 30.104 29.700 0.023 0.000 0.923 22 E HN 0.424 nan 8.360 nan 0.000 0.486 23 E N 2.374 122.599 120.200 0.042 0.000 2.385 23 E HA 0.015 4.371 4.350 0.011 0.000 0.194 23 E C -0.276 176.332 176.600 0.013 0.000 1.013 23 E CA 0.514 56.932 56.400 0.031 0.000 0.866 23 E CB 0.578 30.301 29.700 0.038 0.000 0.832 23 E HN 0.390 nan 8.360 nan 0.000 0.500 24 T N 0.509 115.068 114.554 0.008 0.000 2.893 24 T HA 0.340 4.696 4.350 0.011 0.000 0.291 24 T C -0.156 174.540 174.700 -0.007 0.000 1.028 24 T CA -0.827 61.273 62.100 -0.000 0.000 0.995 24 T CB 1.946 70.815 68.868 0.002 0.000 1.051 24 T HN 0.033 nan 8.240 nan 0.000 0.470 25 T N 0.065 114.612 114.554 -0.013 0.000 2.932 25 T HA 0.826 5.182 4.350 0.011 0.000 0.289 25 T C -1.135 173.553 174.700 -0.022 0.000 1.039 25 T CA -0.949 61.140 62.100 -0.018 0.000 1.024 25 T CB 1.578 70.434 68.868 -0.021 0.000 1.090 25 T HN 0.428 nan 8.240 nan 0.000 0.496 26 L N 1.908 123.117 121.223 -0.023 0.000 2.436 26 L HA 0.796 5.143 4.340 0.011 0.000 0.268 26 L C -0.501 176.351 176.870 -0.029 0.000 0.974 26 L CA 0.115 54.938 54.840 -0.028 0.000 0.826 26 L CB 1.961 44.004 42.059 -0.026 0.000 1.291 26 L HN 1.248 nan 8.230 nan 0.000 0.406 27 S N 3.489 119.168 115.700 -0.035 0.000 2.705 27 S HA 0.484 4.961 4.470 0.011 0.000 0.280 27 S C 0.540 175.117 174.600 -0.039 0.000 1.174 27 S CA -0.882 57.299 58.200 -0.032 0.000 0.823 27 S CB 0.763 63.945 63.200 -0.029 0.000 1.162 27 S HN 0.635 nan 8.310 nan 0.000 0.487 28 L N 1.076 122.279 121.223 -0.033 0.000 2.362 28 L HA 0.002 4.349 4.340 0.011 0.000 0.219 28 L C 1.450 178.288 176.870 -0.054 0.000 1.134 28 L CA 0.668 55.485 54.840 -0.037 0.000 0.807 28 L CB -0.683 41.362 42.059 -0.024 0.000 0.927 28 L HN 0.629 nan 8.230 nan 0.000 0.447 29 N N -0.204 118.465 118.700 -0.051 0.000 2.550 29 N HA -0.113 4.633 4.740 0.011 0.000 0.186 29 N C 0.864 176.321 175.510 -0.089 0.000 1.110 29 N CA 0.796 53.810 53.050 -0.060 0.000 0.912 29 N CB -0.029 38.431 38.487 -0.045 0.000 0.968 29 N HN 0.325 nan 8.380 nan 0.000 0.448 30 D N -0.173 120.169 120.400 -0.096 0.000 2.360 30 D HA 0.135 4.781 4.640 0.011 0.000 0.210 30 D C 0.367 176.550 176.300 -0.195 0.000 1.047 30 D CA 0.109 54.030 54.000 -0.132 0.000 0.854 30 D CB 0.963 41.703 40.800 -0.101 0.000 0.936 30 D HN 0.197 nan 8.370 nan 0.000 0.514 31 L N 0.844 121.964 121.223 -0.173 0.000 2.322 31 L HA 0.473 4.819 4.340 0.011 0.000 0.279 31 L C -0.185 176.528 176.870 -0.262 0.000 1.036 31 L CA -0.820 53.890 54.840 -0.215 0.000 0.807 31 L CB 2.436 44.424 42.059 -0.118 0.000 1.226 31 L HN -0.368 nan 8.230 nan 0.000 0.433 32 V N 3.463 123.150 119.914 -0.378 0.000 2.487 32 V HA 0.277 4.404 4.120 0.011 0.000 0.298 32 V C -0.299 175.683 176.094 -0.187 0.000 1.028 32 V CA -0.564 61.545 62.300 -0.318 0.000 0.860 32 V CB 2.166 33.661 31.823 -0.546 0.000 0.991 32 V HN 0.438 nan 8.190 nan 0.000 0.427 33 L N 9.480 130.647 121.223 -0.093 0.000 2.283 33 L HA 0.512 4.858 4.340 0.011 0.000 0.287 33 L C -2.401 174.447 176.870 -0.037 0.000 1.073 33 L CA -1.323 53.479 54.840 -0.063 0.000 0.822 33 L CB 0.991 43.042 42.059 -0.013 0.000 1.186 33 L HN 0.391 nan 8.230 nan 0.000 0.436 34 P HA 0.265 nan 4.420 nan 0.000 0.275 34 P C -1.048 176.259 177.300 0.011 0.000 1.227 34 P CA 0.016 63.129 63.100 0.022 0.000 0.781 34 P CB 0.655 32.280 31.700 -0.126 0.000 0.906 35 I N -1.061 119.533 120.570 0.040 0.000 2.608 35 I HA 0.579 4.756 4.170 0.011 0.000 0.295 35 I C -1.150 174.958 176.117 -0.016 0.000 1.049 35 I CA -1.143 60.173 61.300 0.027 0.000 1.063 35 I CB 1.853 39.904 38.000 0.084 0.000 1.248 35 I HN 0.023 nan 8.210 nan 0.000 0.424 36 F N 4.797 124.877 119.950 0.216 0.000 2.411 36 F HA 0.606 5.140 4.527 0.011 0.000 0.352 36 F C -0.071 175.785 175.800 0.093 0.000 1.123 36 F CA -0.803 57.291 58.000 0.158 0.000 1.044 36 F CB 1.950 40.976 39.000 0.044 0.000 1.135 36 F HN 0.154 nan 8.300 nan 0.000 0.461 37 V N 2.991 123.055 119.914 0.249 0.000 2.409 37 V HA 0.334 4.460 4.120 0.011 0.000 0.291 37 V C -0.397 175.756 176.094 0.098 0.000 1.020 37 V CA -0.919 61.459 62.300 0.130 0.000 0.848 37 V CB 1.634 33.511 31.823 0.091 0.000 0.990 37 V HN 0.723 nan 8.190 nan 0.000 0.430 38 E N 3.965 124.185 120.200 0.035 0.000 2.166 38 E HA 0.410 4.767 4.350 0.011 0.000 0.275 38 E C -0.101 176.456 176.600 -0.072 0.000 0.941 38 E CA -0.594 55.818 56.400 0.020 0.000 0.784 38 E CB 1.219 30.939 29.700 0.033 0.000 1.115 38 E HN 0.869 nan 8.360 nan 0.000 0.399 39 E N 3.429 123.560 120.200 -0.115 0.000 2.345 39 E HA 0.120 4.476 4.350 0.011 0.000 0.259 39 E C -0.630 175.659 176.600 -0.518 0.000 1.117 39 E CA -0.583 55.685 56.400 -0.219 0.000 0.913 39 E CB 0.566 30.196 29.700 -0.116 0.000 1.057 39 E HN 0.574 nan 8.360 nan 0.000 0.432 40 E N -0.324 119.664 120.200 -0.353 0.000 2.297 40 E HA -0.214 4.142 4.350 0.011 0.000 0.228 40 E C -0.437 175.988 176.600 -0.291 0.000 1.213 40 E CA 0.811 57.002 56.400 -0.348 0.000 0.712 40 E CB -1.868 27.579 29.700 -0.421 0.000 1.202 40 E HN 0.527 nan 8.360 nan 0.000 0.376 41 I N -4.185 116.266 120.570 -0.198 0.000 2.894 41 I HA 0.448 4.625 4.170 0.011 0.000 0.302 41 I C 0.195 176.250 176.117 -0.103 0.000 1.188 41 I CA -1.005 60.234 61.300 -0.102 0.000 1.014 41 I CB 2.207 40.177 38.000 -0.051 0.000 1.242 41 I HN -0.308 nan 8.210 nan 0.000 0.430 42 D N 1.225 121.598 120.400 -0.045 0.000 2.338 42 D HA 0.112 4.759 4.640 0.011 0.000 0.224 42 D C -0.321 176.016 176.300 0.062 0.000 0.967 42 D CA 1.066 55.053 54.000 -0.022 0.000 0.896 42 D CB 0.423 41.234 40.800 0.019 0.000 1.028 42 D HN 0.581 nan 8.370 nan 0.000 0.493 43 D N -0.144 120.298 120.400 0.070 0.000 2.228 43 D HA 0.144 4.790 4.640 0.011 0.000 0.247 43 D C -0.179 176.192 176.300 0.118 0.000 0.995 43 D CA -0.533 53.555 54.000 0.146 0.000 0.903 43 D CB 0.969 41.849 40.800 0.134 0.000 1.205 43 D HN -0.053 nan 8.370 nan 0.000 0.459 44 Y N 0.856 121.212 120.300 0.092 0.000 2.712 44 Y HA 0.013 4.569 4.550 0.010 0.000 0.333 44 Y C 1.043 176.963 175.900 0.033 0.000 1.225 44 Y CA 0.703 58.844 58.100 0.067 0.000 1.499 44 Y CB 0.491 38.979 38.460 0.046 0.000 1.288 44 Y HN -0.045 nan 8.280 nan 0.000 0.575 45 K N 2.043 122.525 120.400 0.136 0.000 2.221 45 K HA 0.696 5.023 4.320 0.011 0.000 0.258 45 K C -0.759 175.868 176.600 0.045 0.000 0.944 45 K CA -0.678 55.647 56.287 0.063 0.000 0.823 45 K CB 1.419 33.923 32.500 0.007 0.000 1.113 45 K HN 0.697 nan 8.250 nan 0.000 0.431 46 A N 2.413 125.248 122.820 0.025 0.000 2.328 46 A HA 0.311 4.637 4.320 0.011 0.000 0.284 46 A C -0.383 177.174 177.584 -0.045 0.000 1.160 46 A CA -0.573 51.465 52.037 0.003 0.000 0.818 46 A CB 0.472 19.479 19.000 0.012 0.000 1.087 46 A HN 0.492 nan 8.150 nan 0.000 0.504 47 V N 4.285 124.149 119.914 -0.084 0.000 2.339 47 V HA 0.056 4.182 4.120 0.011 0.000 0.261 47 V C 1.153 177.211 176.094 -0.060 0.000 1.058 47 V CA 0.076 62.293 62.300 -0.138 0.000 0.897 47 V CB -0.102 31.558 31.823 -0.272 0.000 1.052 47 V HN 1.137 nan 8.190 nan 0.000 0.480 48 E N 3.853 124.040 120.200 -0.023 0.000 2.114 48 E HA -0.255 4.102 4.350 0.011 0.000 0.199 48 E C 2.068 178.749 176.600 0.134 0.000 1.008 48 E CA 1.634 58.063 56.400 0.048 0.000 0.810 48 E CB 0.011 29.735 29.700 0.040 0.000 0.739 48 E HN 0.840 nan 8.360 nan 0.000 0.456 49 A N 0.113 122.990 122.820 0.094 0.000 2.235 49 A HA 0.034 4.361 4.320 0.011 0.000 0.208 49 A C 0.927 178.645 177.584 0.223 0.000 1.172 49 A CA 0.432 52.595 52.037 0.210 0.000 0.786 49 A CB -0.017 19.048 19.000 0.109 0.000 0.804 49 A HN 0.115 nan 8.150 nan 0.000 0.479 50 M N 0.084 119.730 119.600 0.078 0.000 2.353 50 M HA 0.226 4.713 4.480 0.011 0.000 0.218 50 M C -2.970 173.380 176.300 0.082 0.000 1.044 50 M CA -1.663 53.685 55.300 0.079 0.000 0.615 50 M CB 1.481 33.984 32.600 -0.161 0.000 1.531 50 M HN -0.179 nan 8.290 nan 0.000 0.378 51 P HA -0.049 nan 4.420 nan 0.000 0.257 51 P C 1.001 178.331 177.300 0.051 0.000 1.162 51 P CA 1.824 64.880 63.100 -0.074 0.000 0.762 51 P CB 0.428 31.938 31.700 -0.317 0.000 0.753 52 G N 1.456 110.281 108.800 0.042 0.000 2.213 52 G HA2 -0.211 3.756 3.960 0.011 0.000 0.236 52 G HA3 -0.211 3.756 3.960 0.011 0.000 0.236 52 G C 0.114 175.055 174.900 0.068 0.000 0.991 52 G CA -0.244 44.899 45.100 0.072 0.000 0.629 52 G HN 0.536 nan 8.290 nan 0.000 0.517 53 V N 3.227 123.158 119.914 0.027 0.000 2.439 53 V HA 0.741 4.867 4.120 0.011 0.000 0.282 53 V C 0.498 176.593 176.094 0.001 0.000 1.039 53 V CA -0.248 62.040 62.300 -0.020 0.000 0.913 53 V CB 1.533 33.242 31.823 -0.190 0.000 0.983 53 V HN 0.323 nan 8.190 nan 0.000 0.460 54 M N 4.529 124.178 119.600 0.082 0.000 2.598 54 M HA 0.560 5.046 4.480 0.011 0.000 0.317 54 M C -0.308 176.083 176.300 0.152 0.000 1.179 54 M CA -0.645 54.731 55.300 0.127 0.000 0.936 54 M CB 2.176 34.932 32.600 0.260 0.000 1.713 54 M HN 0.465 nan 8.290 nan 0.000 0.460 55 R N 1.495 122.048 120.500 0.088 0.000 2.265 55 R HA 0.557 4.904 4.340 0.011 0.000 0.314 55 R C -0.573 175.761 176.300 0.057 0.000 1.053 55 R CA -0.419 55.727 56.100 0.076 0.000 0.931 55 R CB 0.580 30.872 30.300 -0.013 0.000 1.024 55 R HN 0.579 nan 8.270 nan 0.000 0.457 56 I N 5.725 126.326 120.570 0.051 0.000 2.416 56 I HA 0.159 4.336 4.170 0.011 0.000 0.288 56 I C -1.971 174.013 176.117 -0.222 0.000 1.051 56 I CA -2.231 58.970 61.300 -0.165 0.000 1.375 56 I CB 1.054 39.068 38.000 0.024 0.000 1.407 56 I HN 0.239 nan 8.210 nan 0.000 0.516 57 P HA 0.014 nan 4.420 nan 0.000 0.271 57 P C 0.548 177.725 177.300 -0.204 0.000 1.216 57 P CA -0.201 62.748 63.100 -0.252 0.000 0.771 57 P CB 0.670 32.195 31.700 -0.291 0.000 0.864 58 E N 3.983 124.094 120.200 -0.149 0.000 2.171 58 E HA -0.285 4.072 4.350 0.011 0.000 0.197 58 E C 1.256 177.777 176.600 -0.131 0.000 0.997 58 E CA 1.586 57.924 56.400 -0.104 0.000 0.810 58 E CB -0.017 29.633 29.700 -0.084 0.000 0.738 58 E HN 0.444 nan 8.360 nan 0.000 0.467 59 K N -0.994 119.265 120.400 -0.236 0.000 2.365 59 K HA -0.114 4.212 4.320 0.011 0.000 0.199 59 K C 1.315 177.726 176.600 -0.314 0.000 1.045 59 K CA 1.287 57.402 56.287 -0.288 0.000 0.962 59 K CB -0.000 32.279 32.500 -0.367 0.000 0.759 59 K HN 0.195 nan 8.250 nan 0.000 0.469 60 H N -0.034 118.994 119.070 -0.070 0.000 2.586 60 H HA 0.123 4.686 4.556 0.011 0.000 0.273 60 H C 1.530 176.868 175.328 0.017 0.000 0.997 60 H CA -0.131 55.907 56.048 -0.016 0.000 1.177 60 H CB 0.444 30.171 29.762 -0.059 0.000 1.471 60 H HN 0.132 nan 8.280 nan 0.000 0.538 61 L N 1.253 122.515 121.223 0.066 0.000 2.013 61 L HA -0.151 4.195 4.340 0.011 0.000 0.212 61 L C 2.327 179.244 176.870 0.077 0.000 1.073 61 L CA 1.990 56.870 54.840 0.066 0.000 0.753 61 L CB -0.621 41.456 42.059 0.030 0.000 0.890 61 L HN 0.170 nan 8.230 nan 0.000 0.432 62 A N -0.815 122.044 122.820 0.065 0.000 2.015 62 A HA -0.215 4.112 4.320 0.011 0.000 0.219 62 A C 2.497 180.128 177.584 0.077 0.000 1.163 62 A CA 1.629 53.702 52.037 0.060 0.000 0.646 62 A CB -0.614 18.413 19.000 0.046 0.000 0.806 62 A HN 0.539 nan 8.150 nan 0.000 0.448 63 R N -0.559 120.007 120.500 0.109 0.000 2.062 63 R HA -0.097 4.250 4.340 0.011 0.000 0.229 63 R C 1.992 178.357 176.300 0.109 0.000 1.128 63 R CA 1.337 57.504 56.100 0.111 0.000 0.960 63 R CB -0.160 30.227 30.300 0.145 0.000 0.855 63 R HN 0.411 nan 8.270 nan 0.000 0.432 64 E N 0.729 121.016 120.200 0.145 0.000 2.051 64 E HA -0.206 4.150 4.350 0.011 0.000 0.192 64 E C 1.918 178.577 176.600 0.098 0.000 0.991 64 E CA 1.002 57.488 56.400 0.143 0.000 0.799 64 E CB -0.328 29.489 29.700 0.194 0.000 0.748 64 E HN 0.271 nan 8.360 nan 0.000 0.449 65 I N 1.845 122.466 120.570 0.085 0.000 2.264 65 I HA -0.254 3.922 4.170 0.011 0.000 0.248 65 I C 2.242 178.389 176.117 0.051 0.000 1.111 65 I CA 1.538 62.876 61.300 0.062 0.000 1.382 65 I CB -0.218 37.813 38.000 0.051 0.000 1.060 65 I HN 0.129 nan 8.210 nan 0.000 0.418 66 E N 0.074 120.306 120.200 0.053 0.000 2.152 66 E HA -0.254 4.102 4.350 0.011 0.000 0.192 66 E C 2.449 179.073 176.600 0.040 0.000 0.983 66 E CA 0.644 57.069 56.400 0.042 0.000 0.818 66 E CB -0.165 29.561 29.700 0.042 0.000 0.758 66 E HN 0.478 nan 8.360 nan 0.000 0.467 67 R N 0.652 121.181 120.500 0.048 0.000 2.066 67 R HA -0.123 4.223 4.340 0.011 0.000 0.232 67 R C 2.301 178.624 176.300 0.039 0.000 1.131 67 R CA 1.394 57.519 56.100 0.041 0.000 0.955 67 R CB -0.342 29.986 30.300 0.047 0.000 0.851 67 R HN 0.195 nan 8.270 nan 0.000 0.432 68 I N 1.378 121.976 120.570 0.047 0.000 2.163 68 I HA -0.286 3.890 4.170 0.011 0.000 0.243 68 I C 2.652 178.787 176.117 0.030 0.000 1.085 68 I CA 1.596 62.922 61.300 0.042 0.000 1.347 68 I CB -0.370 37.659 38.000 0.048 0.000 1.044 68 I HN 0.342 nan 8.210 nan 0.000 0.408 69 A N 0.554 123.392 122.820 0.029 0.000 1.933 69 A HA -0.205 4.121 4.320 0.011 0.000 0.218 69 A C 2.051 179.645 177.584 0.018 0.000 1.175 69 A CA 1.855 53.905 52.037 0.021 0.000 0.628 69 A CB -0.621 18.392 19.000 0.023 0.000 0.814 69 A HN 0.416 nan 8.150 nan 0.000 0.444 70 N N 0.378 119.091 118.700 0.021 0.000 2.244 70 N HA -0.048 4.699 4.740 0.011 0.000 0.183 70 N C 1.673 177.192 175.510 0.015 0.000 1.016 70 N CA 1.313 54.374 53.050 0.017 0.000 0.866 70 N CB -0.469 38.029 38.487 0.018 0.000 0.980 70 N HN 0.458 nan 8.380 nan 0.000 0.430 71 A N -0.153 122.677 122.820 0.018 0.000 2.168 71 A HA 0.279 4.606 4.320 0.011 0.000 0.215 71 A C 1.539 179.131 177.584 0.012 0.000 1.152 71 A CA 1.243 53.290 52.037 0.017 0.000 0.716 71 A CB -0.395 18.620 19.000 0.024 0.000 0.794 71 A HN 0.359 nan 8.150 nan 0.000 0.465 72 G N -1.504 107.302 108.800 0.010 0.000 2.159 72 G HA2 -0.162 3.804 3.960 0.011 0.000 0.227 72 G HA3 -0.162 3.804 3.960 0.011 0.000 0.227 72 G C 0.031 174.930 174.900 -0.001 0.000 0.986 72 G CA -0.023 45.079 45.100 0.004 0.000 0.651 72 G HN 0.291 nan 8.290 nan 0.000 0.523 73 I N 1.289 121.861 120.570 0.003 0.000 2.598 73 I HA 0.169 4.346 4.170 0.011 0.000 0.284 73 I C 1.702 177.812 176.117 -0.012 0.000 1.140 73 I CA 0.045 61.341 61.300 -0.007 0.000 1.420 73 I CB 0.939 38.939 38.000 0.001 0.000 1.387 73 I HN 0.102 nan 8.210 nan 0.000 0.553 74 R N 3.191 123.674 120.500 -0.028 0.000 2.161 74 R HA 0.079 4.425 4.340 0.011 0.000 0.213 74 R C 0.644 176.932 176.300 -0.019 0.000 1.055 74 R CA 0.391 56.477 56.100 -0.023 0.000 0.996 74 R CB 0.151 30.428 30.300 -0.038 0.000 0.901 74 R HN 0.697 nan 8.270 nan 0.000 0.456 75 S N -0.476 115.201 115.700 -0.037 0.000 2.565 75 S HA 0.497 4.974 4.470 0.011 0.000 0.269 75 S C -1.177 173.405 174.600 -0.031 0.000 1.153 75 S CA -0.670 57.513 58.200 -0.028 0.000 0.835 75 S CB 1.622 64.788 63.200 -0.056 0.000 1.122 75 S HN -0.031 nan 8.310 nan 0.000 0.462 76 V N 0.550 120.461 119.914 -0.006 0.000 3.078 76 V HA 0.905 5.031 4.120 0.011 0.000 0.311 76 V C -0.894 175.204 176.094 0.006 0.000 1.138 76 V CA -1.006 61.295 62.300 0.002 0.000 1.007 76 V CB 1.786 33.618 31.823 0.014 0.000 1.045 76 V HN 0.946 nan 8.190 nan 0.000 0.432 77 M N 4.056 123.662 119.600 0.012 0.000 2.114 77 M HA 0.626 5.112 4.480 0.011 0.000 0.332 77 M C -0.064 176.141 176.300 -0.158 0.000 1.014 77 M CA -0.236 55.025 55.300 -0.066 0.000 0.956 77 M CB 0.992 33.597 32.600 0.009 0.000 1.551 77 M HN 1.138 nan 8.290 nan 0.000 0.427 78 T N 2.089 116.504 114.554 -0.233 0.000 2.845 78 T HA 0.701 5.057 4.350 0.011 0.000 0.288 78 T C -0.685 173.793 174.700 -0.371 0.000 0.980 78 T CA -0.356 61.644 62.100 -0.168 0.000 1.071 78 T CB 0.340 69.165 68.868 -0.072 0.000 0.941 78 T HN 0.433 nan 8.240 nan 0.000 0.487 79 F N 0.967 120.923 119.950 0.011 0.000 2.518 79 F HA 0.629 5.162 4.527 0.010 0.000 0.323 79 F C 0.718 176.596 175.800 0.131 0.000 1.129 79 F CA -0.737 57.311 58.000 0.081 0.000 0.920 79 F CB 2.299 41.313 39.000 0.024 0.000 1.160 79 F HN 1.007 nan 8.300 nan 0.000 0.440 80 G N 2.735 111.717 108.800 0.304 0.000 2.389 80 G HA2 0.661 4.628 3.960 0.011 0.000 0.328 80 G HA3 0.661 4.628 3.960 0.011 0.000 0.328 80 G C -1.302 173.647 174.900 0.083 0.000 1.133 80 G CA -0.587 44.649 45.100 0.226 0.000 0.891 80 G HN 0.435 nan 8.290 nan 0.000 0.485 81 I N 1.174 121.793 120.570 0.082 0.000 2.359 81 I HA 0.257 4.433 4.170 0.011 0.000 0.284 81 I C 0.670 176.849 176.117 0.103 0.000 1.018 81 I CA -0.238 61.069 61.300 0.011 0.000 1.173 81 I CB 1.606 39.611 38.000 0.009 0.000 1.326 81 I HN 0.326 nan 8.210 nan 0.000 0.462 82 S N 4.689 120.403 115.700 0.024 0.000 2.565 82 S HA 0.270 4.747 4.470 0.011 0.000 0.276 82 S C 0.616 175.308 174.600 0.153 0.000 1.326 82 S CA -0.110 58.176 58.200 0.144 0.000 1.045 82 S CB 0.199 63.443 63.200 0.073 0.000 0.918 82 S HN 0.663 nan 8.310 nan 0.000 0.505 83 H N 3.067 122.051 119.070 -0.143 0.000 2.581 83 H HA 0.190 4.752 4.556 0.010 0.000 0.275 83 H C -0.565 174.377 175.328 -0.644 0.000 1.126 83 H CA 0.028 55.863 56.048 -0.356 0.000 1.097 83 H CB 0.327 29.839 29.762 -0.417 0.000 1.626 83 H HN 0.708 nan 8.280 nan 0.000 0.565 84 H N 0.292 119.438 119.070 0.128 0.000 2.825 84 H HA 0.089 4.651 4.556 0.010 0.000 0.226 84 H C 0.166 175.533 175.328 0.065 0.000 1.414 84 H CA -0.371 55.719 56.048 0.071 0.000 1.198 84 H CB 0.576 30.368 29.762 0.049 0.000 2.013 84 H HN 0.178 nan 8.280 nan 0.000 0.530 85 T N -1.225 113.391 114.554 0.103 0.000 2.849 85 T HA 0.465 4.821 4.350 0.011 0.000 0.284 85 T C 0.207 174.932 174.700 0.042 0.000 1.004 85 T CA -0.615 61.533 62.100 0.081 0.000 1.021 85 T CB 1.978 70.851 68.868 0.008 0.000 1.013 85 T HN 0.431 nan 8.240 nan 0.000 0.527 86 D N -1.110 119.303 120.400 0.022 0.000 2.692 86 D HA 0.232 4.879 4.640 0.011 0.000 0.303 86 D C 0.633 176.942 176.300 0.014 0.000 1.278 86 D CA -0.779 53.228 54.000 0.011 0.000 0.852 86 D CB 0.291 41.091 40.800 -0.000 0.000 1.375 86 D HN 0.363 nan 8.370 nan 0.000 0.453 87 E N -0.751 119.485 120.200 0.061 0.000 2.209 87 E HA -0.100 4.256 4.350 0.011 0.000 0.196 87 E C 1.168 177.886 176.600 0.197 0.000 0.993 87 E CA 2.060 58.550 56.400 0.150 0.000 0.819 87 E CB -0.133 29.664 29.700 0.161 0.000 0.745 87 E HN 0.676 nan 8.360 nan 0.000 0.477 88 T N -4.614 110.003 114.554 0.104 0.000 3.040 88 T HA 0.352 4.708 4.350 0.011 0.000 0.266 88 T C 1.187 175.908 174.700 0.035 0.000 1.005 88 T CA 0.478 62.639 62.100 0.102 0.000 0.906 88 T CB 0.714 69.690 68.868 0.179 0.000 1.082 88 T HN 0.134 nan 8.240 nan 0.000 0.531 89 G N 2.182 111.008 108.800 0.044 0.000 2.273 89 G HA2 -0.328 3.638 3.960 0.011 0.000 0.280 89 G HA3 -0.328 3.638 3.960 0.011 0.000 0.280 89 G C 0.999 175.808 174.900 -0.151 0.000 1.047 89 G CA 0.837 46.041 45.100 0.173 0.000 0.869 89 G HN 1.201 nan 8.290 nan 0.000 0.502 90 S N -1.069 114.278 115.700 -0.588 0.000 2.469 90 S HA -0.116 4.361 4.470 0.011 0.000 0.238 90 S C 1.651 175.579 174.600 -1.120 0.000 0.998 90 S CA 1.678 58.931 58.200 -1.578 0.000 0.957 90 S CB -0.062 62.480 63.200 -1.097 0.000 0.764 90 S HN 0.572 nan 8.310 nan 0.000 0.514 91 D N 1.872 121.955 120.400 -0.527 0.000 2.218 91 D HA 0.045 4.692 4.640 0.011 0.000 0.204 91 D C 1.998 178.017 176.300 -0.467 0.000 0.976 91 D CA 1.033 54.788 54.000 -0.407 0.000 0.853 91 D CB -0.488 40.212 40.800 -0.166 0.000 0.939 91 D HN 0.520 nan 8.370 nan 0.000 0.481 92 A N 0.294 122.793 122.820 -0.535 0.000 2.024 92 A HA -0.120 4.206 4.320 0.011 0.000 0.220 92 A C 1.592 179.134 177.584 -0.069 0.000 1.164 92 A CA 1.511 53.282 52.037 -0.443 0.000 0.643 92 A CB -1.038 17.760 19.000 -0.337 0.000 0.806 92 A HN 0.686 nan 8.150 nan 0.000 0.451 93 W N -0.780 120.497 121.300 -0.037 0.000 3.123 93 W HA 0.473 5.140 4.660 0.011 0.000 0.383 93 W C 0.360 176.856 176.519 -0.038 0.000 1.102 93 W CA -0.652 56.683 57.345 -0.017 0.000 1.865 93 W CB -0.124 29.360 29.460 0.040 0.000 1.111 93 W HN 0.086 nan 8.180 nan 0.000 0.621 94 R N 2.069 122.475 120.500 -0.157 0.000 2.390 94 R HA 0.083 4.429 4.340 0.011 0.000 0.291 94 R C 1.150 177.422 176.300 -0.046 0.000 1.070 94 R CA -0.161 55.870 56.100 -0.114 0.000 1.014 94 R CB 0.785 30.965 30.300 -0.200 0.000 1.007 94 R HN 0.257 nan 8.270 nan 0.000 0.466 95 E N 1.739 121.934 120.200 -0.008 0.000 2.233 95 E HA -0.232 4.124 4.350 0.011 0.000 0.199 95 E C -0.009 176.574 176.600 -0.028 0.000 1.004 95 E CA 1.353 57.752 56.400 -0.003 0.000 0.819 95 E CB 0.180 29.887 29.700 0.010 0.000 0.738 95 E HN 0.606 nan 8.360 nan 0.000 0.478 96 D N -0.459 119.911 120.400 -0.050 0.000 2.571 96 D HA 0.110 4.756 4.640 0.011 0.000 0.239 96 D C 0.337 176.590 176.300 -0.078 0.000 1.267 96 D CA -0.044 53.922 54.000 -0.057 0.000 0.823 96 D CB 0.664 41.434 40.800 -0.050 0.000 1.056 96 D HN 0.044 nan 8.370 nan 0.000 0.494 97 G N 0.781 109.520 108.800 -0.100 0.000 2.683 97 G HA2 0.050 4.016 3.960 0.011 0.000 0.260 97 G HA3 0.050 4.016 3.960 0.011 0.000 0.260 97 G C 1.098 175.953 174.900 -0.075 0.000 1.238 97 G CA -0.458 44.567 45.100 -0.124 0.000 0.934 97 G HN 0.102 nan 8.290 nan 0.000 0.534 98 L N 0.664 121.867 121.223 -0.033 0.000 2.042 98 L HA -0.101 4.246 4.340 0.011 0.000 0.210 98 L C 3.003 179.880 176.870 0.012 0.000 1.076 98 L CA 1.464 56.329 54.840 0.042 0.000 0.749 98 L CB -0.655 41.518 42.059 0.191 0.000 0.893 98 L HN 0.288 nan 8.230 nan 0.000 0.432 99 V N 0.129 120.007 119.914 -0.060 0.000 2.252 99 V HA -0.374 3.752 4.120 0.011 0.000 0.249 99 V C 2.805 178.868 176.094 -0.052 0.000 1.056 99 V CA 1.949 64.212 62.300 -0.062 0.000 1.022 99 V CB -1.516 30.220 31.823 -0.145 0.000 0.641 99 V HN 0.619 nan 8.190 nan 0.000 0.445 100 A N 0.087 122.869 122.820 -0.064 0.000 1.877 100 A HA -0.231 4.095 4.320 0.011 0.000 0.216 100 A C 2.350 179.913 177.584 -0.034 0.000 1.186 100 A CA 1.943 53.949 52.037 -0.051 0.000 0.620 100 A CB -0.526 18.444 19.000 -0.050 0.000 0.822 100 A HN 0.555 nan 8.150 nan 0.000 0.443 101 R N -1.063 119.421 120.500 -0.026 0.000 2.096 101 R HA -0.081 4.266 4.340 0.011 0.000 0.235 101 R C 2.249 178.545 176.300 -0.006 0.000 1.127 101 R CA 1.578 57.668 56.100 -0.015 0.000 0.968 101 R CB -0.497 29.795 30.300 -0.014 0.000 0.861 101 R HN 0.541 nan 8.270 nan 0.000 0.440 102 M N 0.415 120.016 119.600 0.002 0.000 2.086 102 M HA -0.163 4.324 4.480 0.011 0.000 0.261 102 M C 2.356 178.657 176.300 0.001 0.000 1.067 102 M CA 1.633 56.939 55.300 0.011 0.000 1.116 102 M CB -0.139 32.474 32.600 0.022 0.000 1.348 102 M HN 0.087 nan 8.290 nan 0.000 0.407 103 S N -0.292 115.401 115.700 -0.012 0.000 2.348 103 S HA -0.171 4.305 4.470 0.011 0.000 0.221 103 S C 1.828 176.422 174.600 -0.011 0.000 1.033 103 S CA 1.425 59.614 58.200 -0.017 0.000 1.010 103 S CB -0.330 62.849 63.200 -0.036 0.000 0.891 103 S HN 0.357 nan 8.310 nan 0.000 0.442 104 R N 0.769 121.261 120.500 -0.014 0.000 2.081 104 R HA 0.004 4.351 4.340 0.011 0.000 0.235 104 R C 2.118 178.418 176.300 0.000 0.000 1.131 104 R CA 1.359 57.455 56.100 -0.008 0.000 0.960 104 R CB -0.382 29.912 30.300 -0.010 0.000 0.856 104 R HN 0.397 nan 8.270 nan 0.000 0.436 105 I N -0.382 120.189 120.570 0.002 0.000 2.179 105 I HA -0.361 3.815 4.170 0.011 0.000 0.242 105 I C 2.341 178.466 176.117 0.015 0.000 1.088 105 I CA 1.032 62.336 61.300 0.008 0.000 1.357 105 I CB -0.281 37.724 38.000 0.008 0.000 1.051 105 I HN 0.339 nan 8.210 nan 0.000 0.409 106 C N 0.729 120.038 119.300 0.015 0.000 2.413 106 C HA -0.144 4.322 4.460 0.011 0.000 0.277 106 C C 2.771 177.772 174.990 0.019 0.000 1.228 106 C CA 0.711 59.741 59.018 0.020 0.000 1.731 106 C CB -0.850 26.902 27.740 0.020 0.000 2.042 106 C HN 0.394 nan 8.230 nan 0.000 0.468 107 K N 0.635 121.043 120.400 0.014 0.000 2.211 107 K HA -0.078 4.248 4.320 0.011 0.000 0.203 107 K C 2.050 178.658 176.600 0.014 0.000 1.050 107 K CA 1.237 57.532 56.287 0.014 0.000 0.945 107 K CB -0.460 32.046 32.500 0.009 0.000 0.732 107 K HN 0.657 nan 8.250 nan 0.000 0.451 108 Q N -0.570 119.238 119.800 0.013 0.000 2.137 108 Q HA -0.032 4.314 4.340 0.011 0.000 0.198 108 Q C 1.811 177.820 176.000 0.016 0.000 0.960 108 Q CA 1.327 57.138 55.803 0.013 0.000 0.847 108 Q CB 0.051 28.796 28.738 0.011 0.000 0.915 108 Q HN 0.230 nan 8.270 nan 0.000 0.448 109 T N 0.173 114.738 114.554 0.018 0.000 2.812 109 T HA -0.022 4.334 4.350 0.011 0.000 0.264 109 T C 0.686 175.399 174.700 0.022 0.000 1.042 109 T CA 0.788 62.901 62.100 0.022 0.000 1.140 109 T CB 0.221 69.105 68.868 0.028 0.000 0.870 109 T HN -0.041 nan 8.240 nan 0.000 0.445 110 V N 2.869 122.796 119.914 0.022 0.000 2.380 110 V HA 0.234 4.360 4.120 0.011 0.000 0.268 110 V C -2.032 174.073 176.094 0.019 0.000 1.008 110 V CA -1.483 60.830 62.300 0.021 0.000 0.823 110 V CB 1.609 33.446 31.823 0.023 0.000 1.053 110 V HN 0.124 nan 8.190 nan 0.000 0.446 111 P HA -0.125 nan 4.420 nan 0.000 0.218 111 P C 1.081 178.392 177.300 0.018 0.000 1.146 111 P CA 1.196 64.306 63.100 0.016 0.000 0.813 111 P CB 0.423 32.131 31.700 0.014 0.000 0.778 112 E N -1.452 118.759 120.200 0.018 0.000 2.479 112 E HA 0.069 4.425 4.350 0.011 0.000 0.193 112 E C 0.729 177.343 176.600 0.023 0.000 1.049 112 E CA -0.174 56.237 56.400 0.018 0.000 0.870 112 E CB -0.450 29.259 29.700 0.015 0.000 0.944 112 E HN 0.261 nan 8.360 nan 0.000 0.492 113 M N 1.780 121.394 119.600 0.024 0.000 2.246 113 M HA 0.047 4.533 4.480 0.011 0.000 0.350 113 M C -0.382 175.941 176.300 0.038 0.000 1.406 113 M CA -0.026 55.290 55.300 0.026 0.000 1.089 113 M CB 0.278 32.893 32.600 0.025 0.000 1.782 113 M HN -0.265 nan 8.290 nan 0.000 0.457 114 I N 7.273 127.871 120.570 0.046 0.000 2.329 114 I HA 0.145 4.322 4.170 0.011 0.000 0.295 114 I C -0.545 175.625 176.117 0.089 0.000 1.109 114 I CA -0.206 61.147 61.300 0.088 0.000 1.297 114 I CB -0.499 37.567 38.000 0.111 0.000 1.433 114 I HN 0.386 nan 8.210 nan 0.000 0.509 115 V N 8.235 128.206 119.914 0.095 0.000 2.406 115 V HA 0.330 4.457 4.120 0.011 0.000 0.272 115 V C 0.527 176.691 176.094 0.117 0.000 1.043 115 V CA -0.385 61.959 62.300 0.073 0.000 0.915 115 V CB 1.150 32.994 31.823 0.036 0.000 0.988 115 V HN 0.568 nan 8.190 nan 0.000 0.466 116 M N 3.859 123.502 119.600 0.072 0.000 2.294 116 M HA 0.390 4.877 4.480 0.011 0.000 0.335 116 M C -0.092 176.195 176.300 -0.021 0.000 1.079 116 M CA -0.104 55.242 55.300 0.077 0.000 0.982 116 M CB 1.847 34.454 32.600 0.012 0.000 1.651 116 M HN 0.524 nan 8.290 nan 0.000 0.437 117 S N 1.877 117.568 115.700 -0.015 0.000 2.422 117 S HA 0.163 4.639 4.470 0.011 0.000 0.308 117 S C -0.765 173.753 174.600 -0.137 0.000 1.097 117 S CA -0.661 57.485 58.200 -0.089 0.000 1.099 117 S CB 0.445 63.606 63.200 -0.065 0.000 0.976 117 S HN 0.697 nan 8.310 nan 0.000 0.471 118 D N 3.405 123.626 120.400 -0.299 0.000 2.417 118 D HA 0.123 4.770 4.640 0.011 0.000 0.250 118 D C -0.458 175.740 176.300 -0.170 0.000 1.166 118 D CA 0.514 54.338 54.000 -0.293 0.000 0.881 118 D CB 0.671 41.048 40.800 -0.705 0.000 1.164 118 D HN 0.337 nan 8.370 nan 0.000 0.467 119 T N 4.499 118.975 114.554 -0.131 0.000 2.947 119 T HA 0.425 4.782 4.350 0.011 0.000 0.337 119 T C -0.648 173.897 174.700 -0.259 0.000 1.139 119 T CA -0.563 61.431 62.100 -0.176 0.000 0.992 119 T CB 0.156 68.963 68.868 -0.101 0.000 1.043 119 T HN 0.487 nan 8.240 nan 0.000 0.498 120 C N 2.327 121.405 119.300 -0.371 0.000 3.266 120 C HA 0.675 5.141 4.460 0.011 0.000 0.369 120 C C -0.721 173.873 174.990 -0.660 0.000 1.580 120 C CA -0.570 58.198 59.018 -0.417 0.000 1.165 120 C CB 0.507 28.157 27.740 -0.150 0.000 1.835 120 C HN 0.798 nan 8.230 nan 0.000 0.433 121 F N 0.668 120.741 119.950 0.205 0.000 2.871 121 F HA 0.176 4.709 4.527 0.011 0.000 0.344 121 F C 2.222 178.142 175.800 0.202 0.000 1.078 121 F CA 0.540 58.711 58.000 0.286 0.000 1.149 121 F CB -0.520 38.618 39.000 0.229 0.000 1.087 121 F HN 0.813 nan 8.300 nan 0.000 0.557 122 C N -0.112 119.341 119.300 0.255 0.000 2.403 122 C HA -0.173 4.293 4.460 0.011 0.000 0.279 122 C C 2.069 177.078 174.990 0.031 0.000 1.269 122 C CA 1.197 60.311 59.018 0.160 0.000 1.774 122 C CB -1.280 26.556 27.740 0.160 0.000 1.993 122 C HN 0.474 nan 8.230 nan 0.000 0.496 123 E N -0.999 119.157 120.200 -0.074 0.000 2.478 123 E HA 0.046 4.403 4.350 0.011 0.000 0.194 123 E C 0.883 177.084 176.600 -0.666 0.000 1.045 123 E CA 0.670 56.843 56.400 -0.378 0.000 0.868 123 E CB 0.022 29.435 29.700 -0.480 0.000 0.885 123 E HN 0.905 nan 8.360 nan 0.000 0.505 124 Y N -0.567 119.784 120.300 0.085 0.000 2.500 124 Y HA 0.126 4.683 4.550 0.010 0.000 0.246 124 Y C 0.719 176.629 175.900 0.016 0.000 1.146 124 Y CA -0.281 57.860 58.100 0.069 0.000 1.230 124 Y CB 0.588 39.128 38.460 0.134 0.000 1.214 124 Y HN -0.110 nan 8.280 nan 0.000 0.526 125 T N -3.064 111.518 114.554 0.046 0.000 2.928 125 T HA 0.268 4.624 4.350 0.011 0.000 0.284 125 T C 1.224 175.768 174.700 -0.260 0.000 1.008 125 T CA -0.318 61.672 62.100 -0.182 0.000 1.057 125 T CB 1.945 70.529 68.868 -0.474 0.000 1.018 125 T HN 0.015 nan 8.240 nan 0.000 0.493 126 S N 0.936 116.471 115.700 -0.275 0.000 2.368 126 S HA -0.130 4.346 4.470 0.011 0.000 0.225 126 S C 1.699 176.246 174.600 -0.088 0.000 1.030 126 S CA 1.672 59.801 58.200 -0.119 0.000 0.999 126 S CB -0.645 62.555 63.200 0.000 0.000 0.844 126 S HN 1.024 nan 8.310 nan 0.000 0.459 127 H N -0.562 118.554 119.070 0.078 0.000 2.548 127 H HA 0.467 5.029 4.556 0.010 0.000 0.268 127 H C 1.516 176.881 175.328 0.061 0.000 0.975 127 H CA 0.492 56.594 56.048 0.090 0.000 1.195 127 H CB -0.583 29.274 29.762 0.158 0.000 1.397 127 H HN 0.354 nan 8.280 nan 0.000 0.572 128 G N -0.007 108.753 108.800 -0.068 0.000 2.184 128 G HA2 -0.337 3.630 3.960 0.011 0.000 0.264 128 G HA3 -0.337 3.630 3.960 0.011 0.000 0.264 128 G C 0.014 174.975 174.900 0.101 0.000 0.975 128 G CA 0.337 45.433 45.100 -0.006 0.000 0.642 128 G HN 0.601 nan 8.290 nan 0.000 0.536 129 H N -0.680 118.600 119.070 0.351 0.000 2.607 129 H HA 0.260 4.822 4.556 0.010 0.000 0.367 129 H C 1.151 176.652 175.328 0.289 0.000 1.181 129 H CA 0.506 56.783 56.048 0.381 0.000 1.402 129 H CB 0.981 30.983 29.762 0.399 0.000 1.474 129 H HN 0.168 nan 8.280 nan 0.000 0.596 130 C N 2.996 122.530 119.300 0.390 0.000 2.428 130 C HA 0.271 4.737 4.460 0.011 0.000 0.347 130 C C 1.400 176.505 174.990 0.192 0.000 1.345 130 C CA 0.678 59.833 59.018 0.228 0.000 1.586 130 C CB -1.848 26.009 27.740 0.194 0.000 1.638 130 C HN 0.833 nan 8.230 nan 0.000 0.597 131 G N -1.078 107.883 108.800 0.268 0.000 2.356 131 G HA2 0.361 4.328 3.960 0.011 0.000 0.281 131 G HA3 0.361 4.328 3.960 0.011 0.000 0.281 131 G C -1.344 173.631 174.900 0.124 0.000 1.246 131 G CA -0.412 44.793 45.100 0.175 0.000 0.889 131 G HN -0.106 nan 8.290 nan 0.000 0.486 132 V N 1.052 120.944 119.914 -0.036 0.000 2.455 132 V HA 0.420 4.547 4.120 0.011 0.000 0.273 132 V C 0.059 176.088 176.094 -0.108 0.000 1.045 132 V CA -0.303 61.972 62.300 -0.042 0.000 0.976 132 V CB 1.014 32.780 31.823 -0.095 0.000 0.993 132 V HN 0.599 nan 8.190 nan 0.000 0.475 133 L N 7.487 128.601 121.223 -0.182 0.000 2.265 133 L HA 0.506 4.852 4.340 0.011 0.000 0.288 133 L C 0.060 176.829 176.870 -0.168 0.000 1.058 133 L CA 0.128 54.777 54.840 -0.317 0.000 0.809 133 L CB 0.690 42.307 42.059 -0.737 0.000 1.179 133 L HN 0.846 nan 8.230 nan 0.000 0.429 134 K N 1.894 122.225 120.400 -0.115 0.000 2.246 134 K HA 0.517 4.844 4.320 0.011 0.000 0.239 134 K C 0.511 177.116 176.600 0.009 0.000 1.089 134 K CA -0.128 56.138 56.287 -0.035 0.000 0.892 134 K CB 0.476 32.963 32.500 -0.023 0.000 1.334 134 K HN 0.437 nan 8.250 nan 0.000 0.507 135 E N -0.987 119.266 120.200 0.089 0.000 2.482 135 E HA -0.076 4.281 4.350 0.011 0.000 0.196 135 E C 0.751 177.357 176.600 0.010 0.000 1.047 135 E CA 0.857 57.283 56.400 0.044 0.000 0.869 135 E CB -0.266 29.453 29.700 0.032 0.000 0.836 135 E HN 0.600 nan 8.360 nan 0.000 0.520 136 H N -0.088 118.954 119.070 -0.047 0.000 2.563 136 H HA 0.261 4.824 4.556 0.010 0.000 0.264 136 H C 0.963 176.263 175.328 -0.047 0.000 0.957 136 H CA 0.339 56.365 56.048 -0.037 0.000 1.173 136 H CB 1.004 30.746 29.762 -0.034 0.000 1.420 136 H HN 0.373 nan 8.280 nan 0.000 0.551 137 G N 0.491 109.313 108.800 0.036 0.000 2.250 137 G HA2 -0.216 3.750 3.960 0.011 0.000 0.189 137 G HA3 -0.216 3.750 3.960 0.011 0.000 0.189 137 G C -1.010 173.804 174.900 -0.142 0.000 1.298 137 G CA -0.311 44.753 45.100 -0.061 0.000 1.246 137 G HN 0.042 nan 8.290 nan 0.000 0.513 138 V N 2.357 122.163 119.914 -0.180 0.000 2.322 138 V HA 0.392 4.519 4.120 0.011 0.000 0.258 138 V C 0.384 176.384 176.094 -0.157 0.000 1.074 138 V CA 0.319 62.472 62.300 -0.245 0.000 0.909 138 V CB 0.536 32.117 31.823 -0.404 0.000 1.090 138 V HN 0.674 nan 8.190 nan 0.000 0.486 139 D N 4.000 124.324 120.400 -0.127 0.000 2.502 139 D HA -0.093 4.553 4.640 0.011 0.000 0.249 139 D C 1.222 177.460 176.300 -0.103 0.000 1.188 139 D CA 0.702 54.639 54.000 -0.106 0.000 0.890 139 D CB 0.515 41.249 40.800 -0.110 0.000 1.140 139 D HN 0.560 nan 8.370 nan 0.000 0.505 140 N N 2.914 121.565 118.700 -0.081 0.000 2.028 140 N HA -0.184 4.562 4.740 0.011 0.000 0.194 140 N C 0.830 176.301 175.510 -0.065 0.000 1.050 140 N CA 1.668 54.678 53.050 -0.066 0.000 0.848 140 N CB 0.113 38.577 38.487 -0.039 0.000 1.038 140 N HN 0.430 nan 8.380 nan 0.000 0.423 141 D N -0.009 120.350 120.400 -0.067 0.000 2.149 141 D HA -0.117 4.530 4.640 0.011 0.000 0.198 141 D C 1.756 178.004 176.300 -0.087 0.000 0.990 141 D CA 1.264 55.223 54.000 -0.069 0.000 0.839 141 D CB -0.654 40.108 40.800 -0.064 0.000 0.948 141 D HN 0.458 nan 8.370 nan 0.000 0.460 142 A N 0.346 123.105 122.820 -0.101 0.000 1.930 142 A HA -0.140 4.186 4.320 0.011 0.000 0.217 142 A C 2.311 179.805 177.584 -0.150 0.000 1.175 142 A CA 1.900 53.862 52.037 -0.125 0.000 0.627 142 A CB -0.822 18.106 19.000 -0.119 0.000 0.815 142 A HN 0.235 nan 8.150 nan 0.000 0.443 143 T N 0.693 115.178 114.554 -0.116 0.000 2.777 143 T HA -0.078 4.278 4.350 0.011 0.000 0.266 143 T C 1.808 176.495 174.700 -0.021 0.000 1.040 143 T CA 1.332 63.383 62.100 -0.081 0.000 1.141 143 T CB -0.405 68.446 68.868 -0.029 0.000 0.868 143 T HN 0.372 nan 8.240 nan 0.000 0.444 144 L N 0.819 122.021 121.223 -0.034 0.000 2.043 144 L HA -0.167 4.179 4.340 0.011 0.000 0.212 144 L C 2.852 179.690 176.870 -0.053 0.000 1.075 144 L CA 1.641 56.468 54.840 -0.021 0.000 0.752 144 L CB -0.600 41.440 42.059 -0.033 0.000 0.891 144 L HN 0.377 nan 8.230 nan 0.000 0.432 145 E N 0.288 120.421 120.200 -0.111 0.000 2.077 145 E HA -0.228 4.128 4.350 0.011 0.000 0.193 145 E C 1.898 178.349 176.600 -0.250 0.000 0.989 145 E CA 1.286 57.586 56.400 -0.167 0.000 0.800 145 E CB 0.130 29.711 29.700 -0.199 0.000 0.746 145 E HN 0.475 nan 8.360 nan 0.000 0.452 146 N N 0.586 119.099 118.700 -0.312 0.000 2.142 146 N HA -0.128 4.618 4.740 0.011 0.000 0.186 146 N C 2.015 177.574 175.510 0.080 0.000 1.023 146 N CA 0.710 53.489 53.050 -0.452 0.000 0.852 146 N CB -0.332 37.724 38.487 -0.719 0.000 0.998 146 N HN 0.211 nan 8.380 nan 0.000 0.424 147 L N 0.345 121.703 121.223 0.225 0.000 2.042 147 L HA -0.115 4.231 4.340 0.011 0.000 0.210 147 L C 2.396 179.304 176.870 0.063 0.000 1.076 147 L CA 1.443 56.402 54.840 0.198 0.000 0.749 147 L CB -0.876 41.257 42.059 0.124 0.000 0.893 147 L HN 0.230 nan 8.230 nan 0.000 0.432 148 G N -0.194 108.609 108.800 0.004 0.000 2.418 148 G HA2 -0.251 3.715 3.960 0.011 0.000 0.217 148 G HA3 -0.251 3.715 3.960 0.011 0.000 0.217 148 G C 1.688 176.572 174.900 -0.027 0.000 1.158 148 G CA 0.656 45.744 45.100 -0.020 0.000 0.771 148 G HN 0.282 nan 8.290 nan 0.000 0.545 149 K N -0.132 120.216 120.400 -0.085 0.000 2.057 149 K HA -0.074 4.252 4.320 0.011 0.000 0.207 149 K C 2.561 179.205 176.600 0.073 0.000 1.049 149 K CA 1.356 57.597 56.287 -0.076 0.000 0.931 149 K CB -0.183 32.090 32.500 -0.379 0.000 0.714 149 K HN 0.427 nan 8.250 nan 0.000 0.440 150 Q N 0.479 120.369 119.800 0.149 0.000 2.084 150 Q HA -0.179 4.168 4.340 0.011 0.000 0.202 150 Q C 2.001 178.014 176.000 0.021 0.000 0.978 150 Q CA 1.582 57.479 55.803 0.157 0.000 0.844 150 Q CB -0.131 28.695 28.738 0.146 0.000 0.898 150 Q HN 0.337 nan 8.270 nan 0.000 0.426 151 A N 0.070 122.887 122.820 -0.005 0.000 1.908 151 A HA -0.158 4.169 4.320 0.011 0.000 0.218 151 A C 2.226 179.742 177.584 -0.115 0.000 1.181 151 A CA 1.647 53.651 52.037 -0.055 0.000 0.627 151 A CB -0.843 18.137 19.000 -0.033 0.000 0.818 151 A HN 0.321 nan 8.150 nan 0.000 0.445 152 V N 0.281 120.155 119.914 -0.066 0.000 2.343 152 V HA -0.245 3.882 4.120 0.011 0.000 0.247 152 V C 2.770 178.757 176.094 -0.179 0.000 1.051 152 V CA 2.055 64.292 62.300 -0.105 0.000 1.036 152 V CB -0.733 31.129 31.823 0.066 0.000 0.654 152 V HN 0.626 nan 8.190 nan 0.000 0.451 153 V N -1.022 118.856 119.914 -0.060 0.000 2.515 153 V HA -0.078 4.048 4.120 0.011 0.000 0.250 153 V C 2.413 178.433 176.094 -0.124 0.000 1.058 153 V CA 1.793 64.059 62.300 -0.056 0.000 1.064 153 V CB -1.185 30.649 31.823 0.018 0.000 0.675 153 V HN 0.369 nan 8.190 nan 0.000 0.461 154 A N 0.872 123.612 122.820 -0.134 0.000 1.898 154 A HA 0.127 4.454 4.320 0.011 0.000 0.216 154 A C 2.511 179.962 177.584 -0.222 0.000 1.181 154 A CA 2.241 54.193 52.037 -0.142 0.000 0.620 154 A CB -1.107 17.825 19.000 -0.114 0.000 0.819 154 A HN 0.947 nan 8.150 nan 0.000 0.442 155 A N -0.092 122.504 122.820 -0.373 0.000 1.902 155 A HA 0.169 4.496 4.320 0.011 0.000 0.217 155 A C 2.478 179.652 177.584 -0.683 0.000 1.181 155 A CA 2.003 53.694 52.037 -0.576 0.000 0.623 155 A CB -0.987 17.463 19.000 -0.917 0.000 0.818 155 A HN 1.073 nan 8.150 nan 0.000 0.443 156 A N -0.232 122.149 122.820 -0.732 0.000 1.972 156 A HA 0.162 4.488 4.320 0.011 0.000 0.219 156 A C 2.341 179.879 177.584 -0.076 0.000 1.169 156 A CA 1.908 53.791 52.037 -0.255 0.000 0.635 156 A CB -0.778 18.206 19.000 -0.025 0.000 0.810 156 A HN 1.086 nan 8.150 nan 0.000 0.446 157 A N -2.284 120.466 122.820 -0.116 0.000 2.167 157 A HA 0.395 4.722 4.320 0.011 0.000 0.214 157 A C 1.771 179.327 177.584 -0.048 0.000 1.151 157 A CA 1.485 53.486 52.037 -0.059 0.000 0.735 157 A CB -0.557 18.407 19.000 -0.060 0.000 0.802 157 A HN 1.763 nan 8.150 nan 0.000 0.467 158 G N -2.566 106.192 108.800 -0.071 0.000 2.260 158 G HA2 0.210 4.177 3.960 0.011 0.000 0.179 158 G HA3 0.210 4.177 3.960 0.011 0.000 0.179 158 G C 0.400 175.274 174.900 -0.044 0.000 1.002 158 G CA -0.016 45.062 45.100 -0.037 0.000 0.677 158 G HN 1.419 nan 8.290 nan 0.000 0.486 159 A N 0.658 123.434 122.820 -0.073 0.000 2.511 159 A HA 0.499 4.825 4.320 0.011 0.000 0.242 159 A C 1.144 178.702 177.584 -0.044 0.000 1.069 159 A CA 1.013 53.024 52.037 -0.044 0.000 0.763 159 A CB 0.251 19.216 19.000 -0.059 0.000 1.001 159 A HN 0.222 nan 8.150 nan 0.000 0.498 160 D N 0.773 121.180 120.400 0.012 0.000 2.213 160 D HA 0.086 4.732 4.640 0.011 0.000 0.205 160 D C -0.485 175.696 176.300 -0.198 0.000 0.961 160 D CA 1.364 55.328 54.000 -0.060 0.000 0.853 160 D CB 0.141 40.965 40.800 0.040 0.000 0.967 160 D HN 0.516 nan 8.370 nan 0.000 0.496 161 F N 0.653 120.585 119.950 -0.030 0.000 2.540 161 F HA 0.319 4.852 4.527 0.010 0.000 0.317 161 F C -0.009 175.766 175.800 -0.042 0.000 1.104 161 F CA -1.033 56.952 58.000 -0.025 0.000 0.913 161 F CB 1.938 40.932 39.000 -0.010 0.000 1.170 161 F HN -0.315 nan 8.300 nan 0.000 0.450 162 I N 2.990 123.634 120.570 0.124 0.000 2.315 162 I HA 0.403 4.580 4.170 0.011 0.000 0.291 162 I C 0.080 176.262 176.117 0.109 0.000 1.006 162 I CA -0.802 60.534 61.300 0.060 0.000 1.265 162 I CB 0.853 38.856 38.000 0.006 0.000 1.387 162 I HN 0.628 nan 8.210 nan 0.000 0.475 163 A N 9.749 132.622 122.820 0.088 0.000 2.508 163 A HA 0.626 4.952 4.320 0.011 0.000 0.336 163 A C -2.456 175.252 177.584 0.206 0.000 1.360 163 A CA -1.360 50.767 52.037 0.151 0.000 0.841 163 A CB 0.071 19.136 19.000 0.108 0.000 1.136 163 A HN 0.407 nan 8.150 nan 0.000 0.489 164 P HA 0.094 nan 4.420 nan 0.000 0.270 164 P C 0.452 177.741 177.300 -0.019 0.000 1.242 164 P CA 0.289 63.416 63.100 0.045 0.000 0.768 164 P CB 1.113 32.838 31.700 0.041 0.000 0.820 165 S N 1.657 117.134 115.700 -0.373 0.000 2.663 165 S HA 0.322 4.798 4.470 0.011 0.000 0.243 165 S C 1.354 175.727 174.600 -0.378 0.000 1.009 165 S CA -0.023 57.664 58.200 -0.855 0.000 0.988 165 S CB -0.015 62.201 63.200 -1.639 0.000 0.896 165 S HN 0.372 nan 8.310 nan 0.000 0.502 166 A N 1.245 123.967 122.820 -0.163 0.000 2.238 166 A HA 0.703 5.029 4.320 0.011 0.000 0.208 166 A C 1.581 179.199 177.584 0.057 0.000 1.177 166 A CA 0.408 52.426 52.037 -0.030 0.000 0.804 166 A CB -1.026 17.974 19.000 -0.000 0.000 0.823 166 A HN 1.719 nan 8.150 nan 0.000 0.482 167 A N -1.545 121.297 122.820 0.037 0.000 2.791 167 A HA -0.154 4.172 4.320 0.011 0.000 0.292 167 A C 0.320 177.958 177.584 0.090 0.000 1.487 167 A CA 1.304 53.398 52.037 0.095 0.000 0.760 167 A CB -2.058 17.060 19.000 0.197 0.000 1.031 167 A HN 0.358 nan 8.150 nan 0.000 0.503 168 M N 0.645 120.265 119.600 0.033 0.000 2.423 168 M HA 0.344 4.831 4.480 0.011 0.000 0.335 168 M C -0.001 176.311 176.300 0.020 0.000 1.177 168 M CA -0.857 54.452 55.300 0.016 0.000 1.038 168 M CB 0.747 33.343 32.600 -0.006 0.000 1.641 168 M HN 0.336 nan 8.290 nan 0.000 0.455 169 D N 1.334 121.744 120.400 0.017 0.000 2.424 169 D HA 0.322 4.968 4.640 0.011 0.000 0.244 169 D C 1.260 177.564 176.300 0.007 0.000 1.134 169 D CA 1.061 55.069 54.000 0.014 0.000 0.881 169 D CB 0.567 41.374 40.800 0.013 0.000 1.191 169 D HN 0.907 nan 8.370 nan 0.000 0.445 170 G N 2.372 111.177 108.800 0.008 0.000 2.155 170 G HA2 -0.394 3.572 3.960 0.011 0.000 0.257 170 G HA3 -0.394 3.572 3.960 0.011 0.000 0.257 170 G C 1.047 175.952 174.900 0.007 0.000 0.983 170 G CA 1.019 46.122 45.100 0.006 0.000 0.676 170 G HN 0.672 nan 8.290 nan 0.000 0.528 171 Q N -0.526 119.282 119.800 0.013 0.000 2.124 171 Q HA -0.011 4.336 4.340 0.011 0.000 0.202 171 Q C 2.350 178.362 176.000 0.021 0.000 0.977 171 Q CA 1.892 57.705 55.803 0.017 0.000 0.850 171 Q CB -0.392 28.359 28.738 0.022 0.000 0.901 171 Q HN 0.556 nan 8.270 nan 0.000 0.429 172 V N 1.539 121.468 119.914 0.025 0.000 2.358 172 V HA -0.268 3.858 4.120 0.011 0.000 0.246 172 V C 2.581 178.688 176.094 0.020 0.000 1.047 172 V CA 2.136 64.453 62.300 0.029 0.000 1.035 172 V CB -0.723 31.119 31.823 0.033 0.000 0.658 172 V HN 0.495 nan 8.190 nan 0.000 0.452 173 Q N 0.180 119.989 119.800 0.015 0.000 2.050 173 Q HA -0.226 4.121 4.340 0.011 0.000 0.202 173 Q C 2.273 178.276 176.000 0.005 0.000 0.980 173 Q CA 2.150 57.959 55.803 0.009 0.000 0.840 173 Q CB -0.302 28.439 28.738 0.005 0.000 0.898 173 Q HN 0.597 nan 8.270 nan 0.000 0.424 174 A N 0.890 123.711 122.820 0.002 0.000 1.883 174 A HA -0.197 4.130 4.320 0.011 0.000 0.217 174 A C 2.029 179.613 177.584 -0.000 0.000 1.186 174 A CA 1.598 53.633 52.037 -0.004 0.000 0.624 174 A CB -0.748 18.247 19.000 -0.009 0.000 0.822 174 A HN 0.511 nan 8.150 nan 0.000 0.444 175 I N -1.357 119.217 120.570 0.008 0.000 2.315 175 I HA -0.204 3.973 4.170 0.011 0.000 0.248 175 I C 2.656 178.783 176.117 0.015 0.000 1.117 175 I CA 1.482 62.788 61.300 0.010 0.000 1.404 175 I CB -0.159 37.850 38.000 0.015 0.000 1.071 175 I HN 0.299 nan 8.210 nan 0.000 0.419 176 R N 1.112 121.622 120.500 0.016 0.000 2.081 176 R HA -0.182 4.165 4.340 0.011 0.000 0.235 176 R C 2.210 178.521 176.300 0.019 0.000 1.131 176 R CA 1.689 57.800 56.100 0.019 0.000 0.960 176 R CB -0.369 29.941 30.300 0.016 0.000 0.856 176 R HN 0.388 nan 8.270 nan 0.000 0.436 177 Q N -0.545 119.262 119.800 0.012 0.000 2.096 177 Q HA -0.126 4.221 4.340 0.011 0.000 0.204 177 Q C 2.142 178.152 176.000 0.015 0.000 0.982 177 Q CA 1.688 57.496 55.803 0.008 0.000 0.850 177 Q CB -0.273 28.465 28.738 -0.001 0.000 0.901 177 Q HN 0.466 nan 8.270 nan 0.000 0.422 178 A N 1.094 123.924 122.820 0.016 0.000 1.902 178 A HA -0.141 4.186 4.320 0.011 0.000 0.217 178 A C 2.131 179.756 177.584 0.069 0.000 1.181 178 A CA 1.064 53.117 52.037 0.027 0.000 0.623 178 A CB -0.642 18.364 19.000 0.009 0.000 0.818 178 A HN 0.256 nan 8.150 nan 0.000 0.443 179 L N -0.525 120.745 121.223 0.078 0.000 2.027 179 L HA -0.189 4.158 4.340 0.011 0.000 0.206 179 L C 2.204 179.162 176.870 0.147 0.000 1.074 179 L CA 1.481 56.415 54.840 0.156 0.000 0.745 179 L CB -0.727 41.396 42.059 0.106 0.000 0.898 179 L HN 0.285 nan 8.230 nan 0.000 0.433 180 D N 0.369 120.811 120.400 0.069 0.000 2.104 180 D HA -0.191 4.455 4.640 0.011 0.000 0.194 180 D C 2.231 178.535 176.300 0.007 0.000 0.994 180 D CA 1.647 55.665 54.000 0.030 0.000 0.830 180 D CB -0.194 40.614 40.800 0.013 0.000 0.959 180 D HN 0.316 nan 8.370 nan 0.000 0.452 181 A N 0.868 123.696 122.820 0.014 0.000 1.933 181 A HA -0.035 4.292 4.320 0.011 0.000 0.218 181 A C 2.187 179.766 177.584 -0.008 0.000 1.175 181 A CA 2.054 54.091 52.037 -0.001 0.000 0.628 181 A CB -0.648 18.354 19.000 0.003 0.000 0.814 181 A HN 0.238 nan 8.150 nan 0.000 0.444 182 A N -1.784 121.058 122.820 0.036 0.000 2.235 182 A HA 0.392 4.718 4.320 0.011 0.000 0.208 182 A C 1.750 179.224 177.584 -0.184 0.000 1.172 182 A CA 1.241 53.300 52.037 0.036 0.000 0.786 182 A CB -1.039 18.103 19.000 0.237 0.000 0.804 182 A HN 1.946 nan 8.150 nan 0.000 0.479 183 G N -2.324 106.364 108.800 -0.186 0.000 2.132 183 G HA2 -0.241 3.725 3.960 0.011 0.000 0.234 183 G HA3 -0.241 3.725 3.960 0.011 0.000 0.234 183 G C -0.019 174.575 174.900 -0.510 0.000 0.989 183 G CA 0.207 45.099 45.100 -0.346 0.000 0.676 183 G HN 0.443 nan 8.290 nan 0.000 0.522 184 F N 1.172 121.107 119.950 -0.024 0.000 2.848 184 F HA 0.309 4.842 4.527 0.010 0.000 0.321 184 F C 1.836 177.613 175.800 -0.039 0.000 1.281 184 F CA -0.253 57.728 58.000 -0.031 0.000 1.209 184 F CB 0.452 39.433 39.000 -0.030 0.000 1.152 184 F HN 0.288 nan 8.300 nan 0.000 0.521 185 K N -1.436 118.991 120.400 0.046 0.000 2.209 185 K HA -0.146 4.180 4.320 0.011 0.000 0.204 185 K C 0.474 177.084 176.600 0.016 0.000 1.048 185 K CA 1.730 58.030 56.287 0.022 0.000 0.940 185 K CB -0.025 32.468 32.500 -0.011 0.000 0.729 185 K HN 0.125 nan 8.250 nan 0.000 0.451 186 D N 1.089 121.502 120.400 0.022 0.000 2.347 186 D HA -0.019 4.628 4.640 0.011 0.000 0.213 186 D C -0.037 176.240 176.300 -0.039 0.000 0.985 186 D CA 0.616 54.611 54.000 -0.008 0.000 0.879 186 D CB 0.014 40.812 40.800 -0.004 0.000 0.919 186 D HN 0.145 nan 8.370 nan 0.000 0.526 187 T N 1.393 115.947 114.554 -0.000 0.000 2.814 187 T HA 0.447 4.804 4.350 0.011 0.000 0.297 187 T C 0.400 175.013 174.700 -0.144 0.000 0.956 187 T CA -0.409 61.645 62.100 -0.076 0.000 1.123 187 T CB 1.325 70.173 68.868 -0.033 0.000 0.902 187 T HN 0.032 nan 8.240 nan 0.000 0.528 188 A N 3.777 126.402 122.820 -0.325 0.000 2.257 188 A HA 0.750 5.077 4.320 0.011 0.000 0.289 188 A C -0.104 177.392 177.584 -0.148 0.000 1.095 188 A CA -0.698 51.117 52.037 -0.370 0.000 0.836 188 A CB 0.355 18.777 19.000 -0.962 0.000 1.111 188 A HN 0.854 nan 8.150 nan 0.000 0.497 189 I N 1.030 121.618 120.570 0.030 0.000 2.439 189 I HA 0.220 4.397 4.170 0.011 0.000 0.283 189 I C -0.488 175.808 176.117 0.298 0.000 1.023 189 I CA -0.259 61.136 61.300 0.159 0.000 1.100 189 I CB 1.826 39.876 38.000 0.084 0.000 1.238 189 I HN 0.672 nan 8.210 nan 0.000 0.445 190 M N 6.989 126.802 119.600 0.355 0.000 2.589 190 M HA 0.287 4.773 4.480 0.011 0.000 0.340 190 M C -0.131 176.196 176.300 0.046 0.000 1.308 190 M CA 0.121 55.513 55.300 0.154 0.000 1.332 190 M CB 0.539 33.105 32.600 -0.056 0.000 1.219 190 M HN 0.454 nan 8.290 nan 0.000 0.467 191 S N 3.155 118.893 115.700 0.065 0.000 2.564 191 S HA 0.212 4.688 4.470 0.011 0.000 0.278 191 S C -0.532 174.090 174.600 0.036 0.000 1.333 191 S CA -0.180 58.066 58.200 0.076 0.000 1.048 191 S CB 0.256 63.499 63.200 0.072 0.000 0.900 191 S HN 0.589 nan 8.310 nan 0.000 0.505 192 Y N 3.855 124.131 120.300 -0.041 0.000 2.826 192 Y HA 0.137 4.693 4.550 0.011 0.000 0.371 192 Y C 1.945 177.809 175.900 -0.060 0.000 1.252 192 Y CA -0.127 57.935 58.100 -0.064 0.000 1.813 192 Y CB -0.590 37.810 38.460 -0.100 0.000 1.913 192 Y HN 0.855 nan 8.280 nan 0.000 0.447 193 S N -1.276 114.463 115.700 0.066 0.000 2.368 193 S HA -0.166 4.311 4.470 0.011 0.000 0.226 193 S C 0.899 175.477 174.600 -0.037 0.000 1.044 193 S CA 1.570 59.782 58.200 0.020 0.000 1.062 193 S CB -0.426 62.783 63.200 0.016 0.000 0.931 193 S HN 0.386 nan 8.310 nan 0.000 0.440 194 T N 2.378 116.885 114.554 -0.078 0.000 2.893 194 T HA 0.537 4.894 4.350 0.011 0.000 0.324 194 T C -0.692 173.810 174.700 -0.330 0.000 1.082 194 T CA -0.567 61.385 62.100 -0.247 0.000 0.983 194 T CB 1.032 69.765 68.868 -0.225 0.000 1.005 194 T HN 0.427 nan 8.240 nan 0.000 0.475 195 K N 3.789 123.979 120.400 -0.351 0.000 2.502 195 K HA 0.554 4.880 4.320 0.011 0.000 0.254 195 K C -1.180 175.243 176.600 -0.294 0.000 0.947 195 K CA -0.654 55.504 56.287 -0.215 0.000 0.834 195 K CB 0.743 33.219 32.500 -0.039 0.000 1.112 195 K HN 0.244 nan 8.250 nan 0.000 0.427 196 F N 1.721 121.630 119.950 -0.067 0.000 2.378 196 F HA 0.398 4.930 4.527 0.008 0.000 0.325 196 F C 0.956 176.771 175.800 0.025 0.000 1.097 196 F CA -0.766 57.189 58.000 -0.076 0.000 1.079 196 F CB 1.344 40.184 39.000 -0.267 0.000 1.240 196 F HN 0.587 nan 8.300 nan 0.000 0.519 197 A N 1.931 124.883 122.820 0.219 0.000 3.037 197 A HA 0.343 4.670 4.320 0.011 0.000 0.272 197 A C 0.284 177.906 177.584 0.064 0.000 1.723 197 A CA -0.077 52.038 52.037 0.131 0.000 1.413 197 A CB -0.955 18.085 19.000 0.067 0.000 1.112 197 A HN 0.556 nan 8.150 nan 0.000 0.606 198 S N 0.562 116.191 115.700 -0.118 0.000 2.610 198 S HA 0.333 4.809 4.470 0.011 0.000 0.273 198 S C 1.436 175.855 174.600 -0.303 0.000 1.274 198 S CA 0.080 58.126 58.200 -0.257 0.000 1.023 198 S CB 0.804 63.722 63.200 -0.469 0.000 0.962 198 S HN 1.054 nan 8.310 nan 0.000 0.523 199 S N 3.030 118.688 115.700 -0.069 0.000 2.593 199 S HA 0.158 4.634 4.470 0.011 0.000 0.217 199 S C 0.621 175.149 174.600 -0.121 0.000 0.966 199 S CA -0.028 58.117 58.200 -0.091 0.000 0.914 199 S CB -0.531 62.605 63.200 -0.107 0.000 0.776 199 S HN 0.665 nan 8.310 nan 0.000 0.523 200 F N 0.799 120.620 119.950 -0.215 0.000 2.773 200 F HA 0.361 4.895 4.527 0.012 0.000 0.304 200 F C 0.580 176.411 175.800 0.051 0.000 1.129 200 F CA -0.386 57.576 58.000 -0.063 0.000 1.378 200 F CB -0.213 38.779 39.000 -0.013 0.000 1.095 200 F HN 0.232 nan 8.300 nan 0.000 0.565 201 Y N -0.826 119.598 120.300 0.207 0.000 2.485 201 Y HA 0.323 4.879 4.550 0.010 0.000 0.260 201 Y C 2.131 178.116 175.900 0.142 0.000 1.173 201 Y CA -0.643 57.544 58.100 0.144 0.000 1.252 201 Y CB -1.028 37.471 38.460 0.066 0.000 1.123 201 Y HN 0.057 nan 8.280 nan 0.000 0.524 202 G N 2.339 111.272 108.800 0.222 0.000 2.672 202 G HA2 -0.292 3.675 3.960 0.011 0.000 0.218 202 G HA3 -0.292 3.675 3.960 0.011 0.000 0.218 202 G C -0.340 174.638 174.900 0.130 0.000 1.238 202 G CA 1.149 46.331 45.100 0.136 0.000 0.791 202 G HN 0.267 nan 8.290 nan 0.000 0.606 203 P HA -0.199 nan 4.420 nan 0.000 0.218 203 P C 1.626 178.929 177.300 0.005 0.000 1.152 203 P CA 1.130 64.269 63.100 0.065 0.000 0.857 203 P CB -0.197 31.559 31.700 0.093 0.000 0.787 204 F N 0.677 120.595 119.950 -0.054 0.000 2.120 204 F HA -0.235 4.299 4.527 0.012 0.000 0.300 204 F C 2.298 178.017 175.800 -0.135 0.000 1.095 204 F CA 1.641 59.579 58.000 -0.104 0.000 1.249 204 F CB -0.492 38.477 39.000 -0.052 0.000 0.995 204 F HN -0.283 nan 8.300 nan 0.000 0.480 205 R N 0.223 120.725 120.500 0.003 0.000 2.105 205 R HA -0.220 4.126 4.340 0.011 0.000 0.239 205 R C 2.323 178.500 176.300 -0.204 0.000 1.135 205 R CA 1.848 57.901 56.100 -0.078 0.000 0.967 205 R CB -0.590 29.720 30.300 0.017 0.000 0.861 205 R HN 0.555 nan 8.270 nan 0.000 0.442 206 E N -0.186 119.897 120.200 -0.194 0.000 2.158 206 E HA -0.098 4.259 4.350 0.011 0.000 0.191 206 E C 1.731 178.113 176.600 -0.364 0.000 0.982 206 E CA 0.902 57.171 56.400 -0.219 0.000 0.823 206 E CB 0.028 29.637 29.700 -0.152 0.000 0.766 206 E HN 0.363 nan 8.360 nan 0.000 0.468 207 A N 1.311 123.797 122.820 -0.556 0.000 1.854 207 A HA 0.090 4.416 4.320 0.011 0.000 0.214 207 A C 2.325 179.358 177.584 -0.919 0.000 1.192 207 A CA 1.464 52.951 52.037 -0.915 0.000 0.611 207 A CB -0.586 17.530 19.000 -1.472 0.000 0.832 207 A HN 0.369 nan 8.150 nan 0.000 0.442 208 A N -2.054 120.216 122.820 -0.916 0.000 2.218 208 A HA 0.418 4.745 4.320 0.011 0.000 0.209 208 A C 1.763 179.137 177.584 -0.349 0.000 1.168 208 A CA 1.214 52.908 52.037 -0.572 0.000 0.804 208 A CB -0.804 17.712 19.000 -0.806 0.000 0.834 208 A HN 1.934 nan 8.150 nan 0.000 0.482 209 G N -0.438 108.164 108.800 -0.330 0.000 2.143 209 G HA2 -0.235 3.731 3.960 0.011 0.000 0.248 209 G HA3 -0.235 3.731 3.960 0.011 0.000 0.248 209 G C 0.416 175.213 174.900 -0.172 0.000 0.991 209 G CA 0.637 45.605 45.100 -0.221 0.000 0.689 209 G HN 1.263 nan 8.290 nan 0.000 0.522 210 S N 0.009 115.622 115.700 -0.144 0.000 2.516 210 S HA 0.557 5.033 4.470 0.011 0.000 0.282 210 S C 1.597 176.156 174.600 -0.067 0.000 1.286 210 S CA 0.809 58.963 58.200 -0.077 0.000 1.066 210 S CB 0.966 64.168 63.200 0.004 0.000 0.884 210 S HN 1.645 nan 8.310 nan 0.000 0.491 211 A N 4.872 127.652 122.820 -0.066 0.000 2.252 211 A HA 0.218 4.545 4.320 0.011 0.000 0.207 211 A C 0.705 178.268 177.584 -0.034 0.000 1.194 211 A CA -0.213 51.792 52.037 -0.054 0.000 0.809 211 A CB -0.473 18.493 19.000 -0.057 0.000 0.814 211 A HN 0.847 nan 8.150 nan 0.000 0.482 212 L N 0.545 121.744 121.223 -0.040 0.000 2.534 212 L HA 0.156 4.503 4.340 0.011 0.000 0.271 212 L C -0.133 176.706 176.870 -0.051 0.000 1.178 212 L CA 0.752 55.548 54.840 -0.073 0.000 0.907 212 L CB 0.201 42.169 42.059 -0.152 0.000 1.164 212 L HN 0.157 nan 8.230 nan 0.000 0.482 213 K N 4.960 125.339 120.400 -0.036 0.000 2.423 213 K HA 0.727 5.053 4.320 0.011 0.000 0.234 213 K C 0.061 176.662 176.600 0.002 0.000 1.051 213 K CA 0.133 56.415 56.287 -0.009 0.000 1.021 213 K CB 1.003 33.510 32.500 0.011 0.000 1.474 213 K HN 0.911 nan 8.250 nan 0.000 0.474 214 G N 1.796 110.592 108.800 -0.006 0.000 2.334 214 G HA2 0.014 3.981 3.960 0.011 0.000 0.249 214 G HA3 0.014 3.981 3.960 0.011 0.000 0.249 214 G C -1.888 173.018 174.900 0.010 0.000 1.327 214 G CA -0.530 44.584 45.100 0.025 0.000 0.979 214 G HN 0.540 nan 8.290 nan 0.000 0.471 215 D N -1.953 118.475 120.400 0.048 0.000 2.636 215 D HA 0.662 5.308 4.640 0.011 0.000 0.275 215 D C 0.275 176.589 176.300 0.023 0.000 1.130 215 D CA -0.871 53.142 54.000 0.020 0.000 1.031 215 D CB 0.970 41.782 40.800 0.019 0.000 1.451 215 D HN 0.507 nan 8.370 nan 0.000 0.505 216 R N -0.426 120.001 120.500 -0.122 0.000 2.613 216 R HA 0.251 4.598 4.340 0.011 0.000 0.361 216 R C 0.509 176.492 176.300 -0.527 0.000 1.072 216 R CA -0.396 55.383 56.100 -0.535 0.000 1.089 216 R CB 0.314 30.235 30.300 -0.632 0.000 1.343 216 R HN 0.319 nan 8.270 nan 0.000 0.571 217 K N 0.988 121.282 120.400 -0.177 0.000 2.442 217 K HA -0.075 4.251 4.320 0.011 0.000 0.198 217 K C 1.632 178.207 176.600 -0.041 0.000 1.044 217 K CA 1.508 57.747 56.287 -0.081 0.000 0.948 217 K CB 0.106 32.601 32.500 -0.008 0.000 0.762 217 K HN 0.136 nan 8.250 nan 0.000 0.472 218 S N -0.325 115.364 115.700 -0.018 0.000 2.558 218 S HA -0.041 4.435 4.470 0.011 0.000 0.217 218 S C 1.389 176.118 174.600 0.215 0.000 0.975 218 S CA 0.014 58.282 58.200 0.113 0.000 0.912 218 S CB -0.247 63.053 63.200 0.167 0.000 0.776 218 S HN 0.510 nan 8.310 nan 0.000 0.526 219 Y N -0.314 120.024 120.300 0.063 0.000 2.784 219 Y HA 0.485 5.041 4.550 0.010 0.000 0.267 219 Y C 0.627 176.550 175.900 0.039 0.000 1.117 219 Y CA -1.026 57.102 58.100 0.047 0.000 1.231 219 Y CB -0.488 38.003 38.460 0.052 0.000 1.441 219 Y HN 0.057 nan 8.280 nan 0.000 0.469 220 Q N 3.019 122.768 119.800 -0.085 0.000 2.332 220 Q HA 0.328 4.674 4.340 0.011 0.000 0.263 220 Q C -0.148 175.853 176.000 0.001 0.000 0.979 220 Q CA -0.359 55.429 55.803 -0.026 0.000 0.885 220 Q CB 1.354 30.068 28.738 -0.040 0.000 1.218 220 Q HN 0.495 nan 8.270 nan 0.000 0.405 221 M N 0.442 120.037 119.600 -0.009 0.000 2.247 221 M HA 0.275 4.761 4.480 0.011 0.000 0.326 221 M C 0.094 176.493 176.300 0.165 0.000 1.134 221 M CA -0.744 54.574 55.300 0.030 0.000 1.136 221 M CB 0.503 33.069 32.600 -0.057 0.000 1.454 221 M HN 0.293 nan 8.290 nan 0.000 0.467 222 N N 1.874 120.682 118.700 0.179 0.000 2.411 222 N HA 0.102 4.848 4.740 0.011 0.000 0.265 222 N C -1.993 173.748 175.510 0.385 0.000 1.266 222 N CA -1.350 51.831 53.050 0.218 0.000 0.889 222 N CB 0.675 39.251 38.487 0.148 0.000 1.069 222 N HN 0.453 nan 8.380 nan 0.000 0.476 223 P HA -0.123 nan 4.420 nan 0.000 0.218 223 P C 1.234 178.580 177.300 0.076 0.000 1.146 223 P CA 1.220 64.407 63.100 0.145 0.000 0.813 223 P CB 0.233 32.004 31.700 0.118 0.000 0.778 224 M N -2.242 117.428 119.600 0.117 0.000 2.558 224 M HA 0.055 4.541 4.480 0.011 0.000 0.255 224 M C 0.009 176.382 176.300 0.121 0.000 1.113 224 M CA 0.747 56.094 55.300 0.079 0.000 1.097 224 M CB -1.082 31.555 32.600 0.061 0.000 1.426 224 M HN -0.127 nan 8.290 nan 0.000 0.488 225 N N 1.709 120.531 118.700 0.204 0.000 2.807 225 N HA 0.090 4.837 4.740 0.011 0.000 0.259 225 N C 1.194 176.843 175.510 0.232 0.000 1.149 225 N CA -0.011 53.157 53.050 0.195 0.000 1.042 225 N CB 0.125 38.712 38.487 0.166 0.000 1.367 225 N HN 0.385 nan 8.380 nan 0.000 0.516 226 R N 1.111 121.714 120.500 0.172 0.000 2.092 226 R HA 0.038 4.384 4.340 0.011 0.000 0.231 226 R C 1.429 177.810 176.300 0.134 0.000 1.119 226 R CA 0.729 56.932 56.100 0.172 0.000 0.970 226 R CB 0.006 30.375 30.300 0.116 0.000 0.864 226 R HN 0.209 nan 8.270 nan 0.000 0.440 227 R N 0.832 121.392 120.500 0.100 0.000 2.075 227 R HA -0.099 4.248 4.340 0.011 0.000 0.232 227 R C 2.330 178.674 176.300 0.073 0.000 1.126 227 R CA 1.672 57.817 56.100 0.076 0.000 0.963 227 R CB -0.222 30.113 30.300 0.059 0.000 0.858 227 R HN 0.459 nan 8.270 nan 0.000 0.435 228 E N 0.711 120.958 120.200 0.080 0.000 2.110 228 E HA -0.195 4.161 4.350 0.011 0.000 0.193 228 E C 1.827 178.453 176.600 0.044 0.000 0.988 228 E CA 1.168 57.604 56.400 0.059 0.000 0.804 228 E CB -0.012 29.728 29.700 0.067 0.000 0.745 228 E HN 0.355 nan 8.360 nan 0.000 0.458 229 A N 1.139 124.009 122.820 0.083 0.000 1.933 229 A HA -0.158 4.169 4.320 0.011 0.000 0.218 229 A C 2.092 179.696 177.584 0.032 0.000 1.175 229 A CA 1.192 53.250 52.037 0.036 0.000 0.628 229 A CB -0.389 18.750 19.000 0.231 0.000 0.814 229 A HN 0.323 nan 8.150 nan 0.000 0.444 230 I N -0.427 120.183 120.570 0.066 0.000 2.286 230 I HA -0.141 4.035 4.170 0.011 0.000 0.245 230 I C 2.483 178.619 176.117 0.031 0.000 1.104 230 I CA 1.658 62.989 61.300 0.051 0.000 1.397 230 I CB -1.232 36.802 38.000 0.058 0.000 1.072 230 I HN 0.467 nan 8.210 nan 0.000 0.417 231 R N 1.082 121.599 120.500 0.029 0.000 2.096 231 R HA -0.173 4.173 4.340 0.011 0.000 0.235 231 R C 2.115 178.421 176.300 0.010 0.000 1.127 231 R CA 1.293 57.406 56.100 0.021 0.000 0.968 231 R CB -0.052 30.263 30.300 0.024 0.000 0.861 231 R HN 0.206 nan 8.270 nan 0.000 0.440 232 E N 0.152 120.350 120.200 -0.003 0.000 2.085 232 E HA -0.155 4.201 4.350 0.011 0.000 0.194 232 E C 1.989 178.582 176.600 -0.012 0.000 0.994 232 E CA 1.633 58.021 56.400 -0.019 0.000 0.801 232 E CB -0.159 29.502 29.700 -0.065 0.000 0.743 232 E HN 0.312 nan 8.360 nan 0.000 0.453 233 S N 0.364 116.059 115.700 -0.008 0.000 2.414 233 S HA 0.036 4.512 4.470 0.011 0.000 0.227 233 S C 2.071 176.680 174.600 0.015 0.000 1.022 233 S CA 0.274 58.476 58.200 0.004 0.000 0.958 233 S CB 0.035 63.241 63.200 0.010 0.000 0.797 233 S HN 0.181 nan 8.310 nan 0.000 0.493 234 L N 0.955 122.188 121.223 0.017 0.000 2.141 234 L HA -0.019 4.328 4.340 0.011 0.000 0.209 234 L C 2.059 178.939 176.870 0.017 0.000 1.094 234 L CA 0.815 55.666 54.840 0.019 0.000 0.763 234 L CB -0.584 41.487 42.059 0.021 0.000 0.908 234 L HN 0.281 nan 8.230 nan 0.000 0.437 235 L N -0.261 120.971 121.223 0.015 0.000 2.131 235 L HA -0.221 4.126 4.340 0.011 0.000 0.210 235 L C 2.084 178.963 176.870 0.016 0.000 1.092 235 L CA 1.019 55.867 54.840 0.014 0.000 0.759 235 L CB -0.492 41.574 42.059 0.012 0.000 0.903 235 L HN 0.252 nan 8.230 nan 0.000 0.435 236 D N -0.441 119.969 120.400 0.018 0.000 2.178 236 D HA -0.207 4.440 4.640 0.011 0.000 0.202 236 D C 2.030 178.345 176.300 0.026 0.000 0.974 236 D CA 0.965 54.979 54.000 0.023 0.000 0.841 236 D CB 0.085 40.901 40.800 0.027 0.000 0.953 236 D HN 0.385 nan 8.370 nan 0.000 0.478 237 E N 0.403 120.618 120.200 0.024 0.000 2.106 237 E HA -0.114 4.243 4.350 0.011 0.000 0.192 237 E C 1.945 178.558 176.600 0.022 0.000 0.984 237 E CA 0.956 57.371 56.400 0.026 0.000 0.806 237 E CB 0.011 29.726 29.700 0.024 0.000 0.750 237 E HN 0.151 nan 8.360 nan 0.000 0.458 238 A N 0.777 123.608 122.820 0.019 0.000 1.933 238 A HA -0.198 4.128 4.320 0.011 0.000 0.218 238 A C 1.955 179.548 177.584 0.015 0.000 1.175 238 A CA 1.460 53.506 52.037 0.015 0.000 0.628 238 A CB -0.412 18.597 19.000 0.014 0.000 0.814 238 A HN 0.347 nan 8.150 nan 0.000 0.444 239 Q N -1.530 118.279 119.800 0.017 0.000 2.415 239 Q HA 0.279 4.625 4.340 0.011 0.000 0.206 239 Q C 1.011 177.022 176.000 0.018 0.000 0.946 239 Q CA 0.379 56.191 55.803 0.016 0.000 0.951 239 Q CB 0.058 28.806 28.738 0.016 0.000 1.026 239 Q HN 0.877 nan 8.270 nan 0.000 0.510 240 G N 0.208 109.020 108.800 0.021 0.000 2.157 240 G HA2 -0.290 3.676 3.960 0.011 0.000 0.239 240 G HA3 -0.290 3.676 3.960 0.011 0.000 0.239 240 G C 0.263 175.182 174.900 0.031 0.000 0.982 240 G CA -0.165 44.948 45.100 0.022 0.000 0.650 240 G HN 0.542 nan 8.290 nan 0.000 0.527 241 A N 0.070 122.914 122.820 0.039 0.000 2.555 241 A HA 0.441 4.767 4.320 0.011 0.000 0.233 241 A C 1.259 178.884 177.584 0.068 0.000 1.060 241 A CA 1.093 53.164 52.037 0.057 0.000 0.759 241 A CB 0.248 19.283 19.000 0.058 0.000 0.995 241 A HN 0.314 nan 8.150 nan 0.000 0.506 242 D N -0.273 120.188 120.400 0.102 0.000 2.213 242 D HA 0.036 4.682 4.640 0.011 0.000 0.205 242 D C 0.301 176.683 176.300 0.137 0.000 0.961 242 D CA 1.124 55.194 54.000 0.117 0.000 0.853 242 D CB 0.302 41.191 40.800 0.148 0.000 0.967 242 D HN 0.500 nan 8.370 nan 0.000 0.496 243 C N 0.878 120.268 119.300 0.149 0.000 2.797 243 C HA 0.573 5.040 4.460 0.011 0.000 0.306 243 C C -0.677 174.349 174.990 0.059 0.000 1.207 243 C CA -0.790 58.284 59.018 0.094 0.000 1.507 243 C CB 0.363 28.150 27.740 0.078 0.000 2.028 243 C HN 0.051 nan 8.230 nan 0.000 0.475 244 L N 4.195 125.441 121.223 0.039 0.000 2.347 244 L HA 0.784 5.130 4.340 0.011 0.000 0.268 244 L C -0.054 176.829 176.870 0.022 0.000 1.019 244 L CA -0.696 54.162 54.840 0.030 0.000 0.806 244 L CB 1.390 43.468 42.059 0.031 0.000 1.339 244 L HN 0.690 nan 8.230 nan 0.000 0.463 245 M N 0.148 119.760 119.600 0.019 0.000 2.562 245 M HA 0.458 4.944 4.480 0.011 0.000 0.281 245 M C -2.249 174.076 176.300 0.042 0.000 1.195 245 M CA -0.500 54.819 55.300 0.031 0.000 0.888 245 M CB 2.401 34.967 32.600 -0.058 0.000 1.731 245 M HN 0.228 nan 8.290 nan 0.000 0.493 246 V N 3.487 123.454 119.914 0.089 0.000 2.448 246 V HA 0.646 4.772 4.120 0.011 0.000 0.295 246 V C -0.801 175.381 176.094 0.148 0.000 1.025 246 V CA -0.558 61.806 62.300 0.106 0.000 0.859 246 V CB 1.877 33.798 31.823 0.162 0.000 0.988 246 V HN 0.761 nan 8.190 nan 0.000 0.431 247 K N 6.354 126.821 120.400 0.112 0.000 2.553 247 K HA 0.554 4.881 4.320 0.011 0.000 0.250 247 K C -3.031 173.648 176.600 0.132 0.000 0.953 247 K CA -1.652 54.732 56.287 0.161 0.000 0.800 247 K CB 3.168 35.765 32.500 0.162 0.000 1.243 247 K HN 0.334 nan 8.250 nan 0.000 0.435 248 P HA 0.130 nan 4.420 nan 0.000 0.274 248 P C -0.587 176.818 177.300 0.176 0.000 1.260 248 P CA -0.123 63.042 63.100 0.109 0.000 0.793 248 P CB 0.932 32.627 31.700 -0.008 0.000 1.048 249 A N 0.323 123.282 122.820 0.232 0.000 1.970 249 A HA 0.236 4.562 4.320 0.011 0.000 0.204 249 A C 2.167 179.853 177.584 0.169 0.000 1.325 249 A CA 1.178 53.351 52.037 0.226 0.000 0.767 249 A CB -1.517 17.604 19.000 0.202 0.000 0.949 249 A HN 0.542 nan 8.150 nan 0.000 0.481 250 G N 0.351 109.209 108.800 0.097 0.000 2.574 250 G HA2 -0.077 3.889 3.960 0.011 0.000 0.220 250 G HA3 -0.077 3.889 3.960 0.011 0.000 0.220 250 G C 1.365 176.212 174.900 -0.088 0.000 1.173 250 G CA 1.591 46.701 45.100 0.016 0.000 0.772 250 G HN 1.072 nan 8.290 nan 0.000 0.585 251 A N -1.222 121.441 122.820 -0.261 0.000 2.415 251 A HA 0.567 4.894 4.320 0.011 0.000 0.248 251 A C 0.492 177.596 177.584 -0.800 0.000 1.299 251 A CA -0.208 51.533 52.037 -0.494 0.000 0.899 251 A CB 0.044 18.637 19.000 -0.679 0.000 0.997 251 A HN 0.410 nan 8.150 nan 0.000 0.506 252 Y N -0.841 119.371 120.300 -0.147 0.000 2.696 252 Y HA 0.309 4.864 4.550 0.009 0.000 0.255 252 Y C 1.121 177.015 175.900 -0.009 0.000 1.103 252 Y CA -0.435 57.606 58.100 -0.098 0.000 1.126 252 Y CB 0.139 38.563 38.460 -0.061 0.000 1.197 252 Y HN 0.192 nan 8.280 nan 0.000 0.574 253 L N 0.429 121.680 121.223 0.046 0.000 2.275 253 L HA -0.175 4.172 4.340 0.011 0.000 0.215 253 L C 1.792 178.695 176.870 0.055 0.000 1.119 253 L CA 1.326 56.201 54.840 0.057 0.000 0.790 253 L CB -0.185 41.891 42.059 0.028 0.000 0.919 253 L HN 0.432 nan 8.230 nan 0.000 0.443 254 D N 0.340 120.761 120.400 0.036 0.000 2.183 254 D HA -0.176 4.470 4.640 0.011 0.000 0.203 254 D C 2.035 178.385 176.300 0.084 0.000 0.969 254 D CA 0.899 54.925 54.000 0.042 0.000 0.842 254 D CB -0.105 40.706 40.800 0.018 0.000 0.957 254 D HN 0.225 nan 8.370 nan 0.000 0.484 255 I N 1.094 121.747 120.570 0.138 0.000 2.353 255 I HA -0.149 4.028 4.170 0.011 0.000 0.248 255 I C 2.672 178.877 176.117 0.147 0.000 1.119 255 I CA 0.384 61.795 61.300 0.186 0.000 1.417 255 I CB -0.926 37.272 38.000 0.331 0.000 1.078 255 I HN -0.047 nan 8.210 nan 0.000 0.421 256 V N 1.347 121.347 119.914 0.143 0.000 2.295 256 V HA -0.280 3.847 4.120 0.011 0.000 0.246 256 V C 2.800 178.939 176.094 0.075 0.000 1.049 256 V CA 1.947 64.311 62.300 0.107 0.000 1.024 256 V CB -0.751 31.131 31.823 0.099 0.000 0.648 256 V HN 0.327 nan 8.190 nan 0.000 0.447 257 R N 0.856 121.395 120.500 0.065 0.000 2.073 257 R HA -0.151 4.195 4.340 0.011 0.000 0.234 257 R C 2.116 178.445 176.300 0.048 0.000 1.134 257 R CA 1.929 58.057 56.100 0.048 0.000 0.952 257 R CB -0.708 29.616 30.300 0.039 0.000 0.850 257 R HN 0.646 nan 8.270 nan 0.000 0.433 258 E N 0.005 120.239 120.200 0.058 0.000 2.077 258 E HA -0.189 4.167 4.350 0.011 0.000 0.193 258 E C 1.911 178.542 176.600 0.052 0.000 0.989 258 E CA 1.267 57.699 56.400 0.054 0.000 0.800 258 E CB -0.312 29.425 29.700 0.063 0.000 0.746 258 E HN 0.200 nan 8.360 nan 0.000 0.452 259 L N 1.549 122.809 121.223 0.062 0.000 2.046 259 L HA -0.161 4.185 4.340 0.011 0.000 0.208 259 L C 2.414 179.309 176.870 0.042 0.000 1.077 259 L CA 1.659 56.531 54.840 0.054 0.000 0.747 259 L CB -0.338 41.758 42.059 0.062 0.000 0.896 259 L HN -0.100 nan 8.230 nan 0.000 0.432 260 R N -0.029 120.496 120.500 0.041 0.000 2.127 260 R HA -0.138 4.208 4.340 0.011 0.000 0.238 260 R C 1.781 178.098 176.300 0.028 0.000 1.134 260 R CA 1.515 57.634 56.100 0.032 0.000 0.975 260 R CB -0.348 29.970 30.300 0.029 0.000 0.865 260 R HN 0.433 nan 8.270 nan 0.000 0.447 261 E N -0.202 120.016 120.200 0.030 0.000 2.489 261 E HA 0.031 4.387 4.350 0.011 0.000 0.193 261 E C 0.881 177.496 176.600 0.026 0.000 1.057 261 E CA 0.235 56.651 56.400 0.026 0.000 0.866 261 E CB 0.358 30.073 29.700 0.026 0.000 0.916 261 E HN 0.272 nan 8.360 nan 0.000 0.500 262 R N -0.124 120.393 120.500 0.029 0.000 2.397 262 R HA 0.170 4.516 4.340 0.011 0.000 0.241 262 R C 0.615 176.931 176.300 0.025 0.000 0.914 262 R CA 0.148 56.264 56.100 0.027 0.000 1.071 262 R CB 0.926 31.245 30.300 0.031 0.000 1.116 262 R HN -0.042 nan 8.270 nan 0.000 0.524 263 T N -0.540 114.029 114.554 0.025 0.000 2.853 263 T HA 0.243 4.599 4.350 0.011 0.000 0.311 263 T C -0.365 174.348 174.700 0.021 0.000 1.307 263 T CA -0.463 61.651 62.100 0.023 0.000 1.019 263 T CB 1.835 70.718 68.868 0.026 0.000 1.264 263 T HN -0.140 nan 8.240 nan 0.000 0.497 264 E N 1.854 122.066 120.200 0.020 0.000 2.474 264 E HA 0.282 4.638 4.350 0.011 0.000 0.195 264 E C 0.578 177.191 176.600 0.021 0.000 1.039 264 E CA -0.011 56.400 56.400 0.018 0.000 0.881 264 E CB 0.095 29.805 29.700 0.016 0.000 0.970 264 E HN 0.547 nan 8.360 nan 0.000 0.486 265 L N 2.220 123.458 121.223 0.024 0.000 2.464 265 L HA 0.171 4.518 4.340 0.011 0.000 0.264 265 L C -1.954 174.932 176.870 0.027 0.000 1.199 265 L CA -1.673 53.184 54.840 0.029 0.000 0.818 265 L CB -0.040 42.039 42.059 0.034 0.000 1.102 265 L HN -0.197 nan 8.230 nan 0.000 0.473 266 P HA 0.245 nan 4.420 nan 0.000 0.272 266 P C -0.900 176.409 177.300 0.015 0.000 1.230 266 P CA 0.056 63.166 63.100 0.018 0.000 0.788 266 P CB 0.668 32.379 31.700 0.019 0.000 0.949 267 I N 0.806 121.378 120.570 0.003 0.000 2.466 267 I HA 0.455 4.632 4.170 0.011 0.000 0.289 267 I C 0.620 176.735 176.117 -0.003 0.000 1.026 267 I CA -0.498 60.809 61.300 0.012 0.000 1.078 267 I CB 2.124 40.138 38.000 0.023 0.000 1.249 267 I HN 0.328 nan 8.210 nan 0.000 0.429 268 G N 4.066 112.882 108.800 0.026 0.000 2.434 268 G HA2 0.819 4.785 3.960 0.011 0.000 0.330 268 G HA3 0.819 4.785 3.960 0.011 0.000 0.330 268 G C -1.217 173.760 174.900 0.129 0.000 1.155 268 G CA -0.542 44.587 45.100 0.049 0.000 0.917 268 G HN 0.738 nan 8.290 nan 0.000 0.493 269 A N 0.127 123.033 122.820 0.143 0.000 2.408 269 A HA 0.585 4.911 4.320 0.011 0.000 0.295 269 A C -1.874 175.908 177.584 0.330 0.000 1.040 269 A CA -0.579 51.578 52.037 0.200 0.000 0.707 269 A CB 1.383 20.451 19.000 0.113 0.000 1.235 269 A HN 0.684 nan 8.150 nan 0.000 0.418 270 Y N 1.797 122.247 120.300 0.249 0.000 2.404 270 Y HA 0.364 4.920 4.550 0.010 0.000 0.344 270 Y C 0.752 176.782 175.900 0.217 0.000 0.970 270 Y CA 0.051 58.312 58.100 0.268 0.000 1.180 270 Y CB 1.242 39.777 38.460 0.124 0.000 1.138 270 Y HN 0.715 nan 8.280 nan 0.000 0.510 271 Q N 6.852 126.883 119.800 0.385 0.000 2.452 271 Q HA 0.351 4.697 4.340 0.011 0.000 0.230 271 Q C -0.289 176.082 176.000 0.619 0.000 1.180 271 Q CA -0.618 55.431 55.803 0.409 0.000 0.914 271 Q CB 0.129 29.058 28.738 0.318 0.000 1.408 271 Q HN 0.695 nan 8.270 nan 0.000 0.520 272 V N 1.357 121.650 119.914 0.630 0.000 3.524 272 V HA -0.057 4.070 4.120 0.011 0.000 0.303 272 V C 1.391 177.890 176.094 0.675 0.000 1.130 272 V CA 0.724 63.406 62.300 0.636 0.000 1.225 272 V CB 0.758 32.856 31.823 0.459 0.000 1.056 272 V HN 0.886 nan 8.190 nan 0.000 0.495 273 S N 1.543 117.593 115.700 0.584 0.000 2.383 273 S HA -0.088 4.389 4.470 0.011 0.000 0.229 273 S C 1.892 176.715 174.600 0.371 0.000 1.030 273 S CA 1.279 59.671 58.200 0.320 0.000 1.002 273 S CB -1.344 61.965 63.200 0.182 0.000 0.829 273 S HN 1.568 nan 8.310 nan 0.000 0.467 274 G N 1.427 110.479 108.800 0.420 0.000 2.408 274 G HA2 -0.104 3.863 3.960 0.011 0.000 0.217 274 G HA3 -0.104 3.863 3.960 0.011 0.000 0.217 274 G C 1.382 176.555 174.900 0.456 0.000 1.150 274 G CA 0.698 46.032 45.100 0.389 0.000 0.776 274 G HN 0.644 nan 8.290 nan 0.000 0.542 275 E N -0.630 119.893 120.200 0.538 0.000 2.051 275 E HA -0.165 4.192 4.350 0.011 0.000 0.192 275 E C 2.079 178.953 176.600 0.456 0.000 0.991 275 E CA 1.026 57.714 56.400 0.480 0.000 0.799 275 E CB -0.302 29.654 29.700 0.426 0.000 0.748 275 E HN 0.562 nan 8.360 nan 0.000 0.449 276 Y N 1.225 121.746 120.300 0.369 0.000 2.165 276 Y HA -0.256 4.300 4.550 0.010 0.000 0.286 276 Y C 2.207 178.221 175.900 0.190 0.000 1.155 276 Y CA 1.585 59.851 58.100 0.276 0.000 1.164 276 Y CB -0.213 38.280 38.460 0.054 0.000 0.978 276 Y HN 0.003 nan 8.280 nan 0.000 0.513 277 A N 0.092 123.115 122.820 0.337 0.000 1.929 277 A HA -0.163 4.164 4.320 0.011 0.000 0.216 277 A C 2.291 180.041 177.584 0.276 0.000 1.176 277 A CA 1.690 53.885 52.037 0.263 0.000 0.628 277 A CB -0.746 18.489 19.000 0.391 0.000 0.816 277 A HN 0.591 nan 8.150 nan 0.000 0.444 278 M N -0.660 119.100 119.600 0.267 0.000 2.149 278 M HA -0.109 4.378 4.480 0.011 0.000 0.261 278 M C 1.983 178.383 176.300 0.167 0.000 1.064 278 M CA 1.486 56.919 55.300 0.222 0.000 1.102 278 M CB -0.386 32.341 32.600 0.212 0.000 1.369 278 M HN 0.424 nan 8.290 nan 0.000 0.408 279 I N -0.641 120.015 120.570 0.143 0.000 2.233 279 I HA -0.255 3.922 4.170 0.011 0.000 0.243 279 I C 2.468 178.588 176.117 0.006 0.000 1.093 279 I CA 0.909 62.256 61.300 0.079 0.000 1.380 279 I CB -0.398 37.671 38.000 0.114 0.000 1.067 279 I HN 0.181 nan 8.210 nan 0.000 0.413 280 K N 0.659 120.997 120.400 -0.104 0.000 2.026 280 K HA -0.151 4.176 4.320 0.011 0.000 0.208 280 K C 2.063 178.517 176.600 -0.243 0.000 1.048 280 K CA 1.741 57.869 56.287 -0.266 0.000 0.929 280 K CB -0.481 31.684 32.500 -0.559 0.000 0.713 280 K HN 0.175 nan 8.250 nan 0.000 0.439 281 F N 0.868 120.819 119.950 0.002 0.000 2.186 281 F HA -0.098 4.435 4.527 0.010 0.000 0.299 281 F C 2.424 178.228 175.800 0.007 0.000 1.090 281 F CA 1.033 59.037 58.000 0.007 0.000 1.307 281 F CB -0.701 38.306 39.000 0.011 0.000 1.019 281 F HN 0.022 nan 8.300 nan 0.000 0.489 282 A N -0.263 122.659 122.820 0.169 0.000 1.929 282 A HA 0.066 4.392 4.320 0.011 0.000 0.216 282 A C 2.389 180.007 177.584 0.056 0.000 1.176 282 A CA 1.387 53.484 52.037 0.099 0.000 0.628 282 A CB -1.156 17.889 19.000 0.075 0.000 0.816 282 A HN 0.265 nan 8.150 nan 0.000 0.444 283 A N -0.252 122.585 122.820 0.028 0.000 1.930 283 A HA 0.014 4.341 4.320 0.011 0.000 0.217 283 A C 2.107 179.697 177.584 0.010 0.000 1.175 283 A CA 1.325 53.363 52.037 0.002 0.000 0.627 283 A CB -0.544 18.441 19.000 -0.025 0.000 0.815 283 A HN 0.451 nan 8.150 nan 0.000 0.443 284 L N -0.878 120.355 121.223 0.016 0.000 2.131 284 L HA -0.156 4.190 4.340 0.011 0.000 0.210 284 L C 2.746 179.649 176.870 0.055 0.000 1.092 284 L CA 0.944 55.803 54.840 0.031 0.000 0.759 284 L CB -0.278 41.812 42.059 0.052 0.000 0.903 284 L HN 0.431 nan 8.230 nan 0.000 0.435 285 A N -0.748 122.115 122.820 0.071 0.000 2.238 285 A HA 0.258 4.584 4.320 0.011 0.000 0.208 285 A C 1.760 179.365 177.584 0.035 0.000 1.177 285 A CA 0.712 52.784 52.037 0.058 0.000 0.804 285 A CB -0.458 18.581 19.000 0.065 0.000 0.823 285 A HN 0.514 nan 8.150 nan 0.000 0.482 286 G N -1.911 106.905 108.800 0.027 0.000 2.162 286 G HA2 -0.148 3.818 3.960 0.011 0.000 0.260 286 G HA3 -0.148 3.818 3.960 0.011 0.000 0.260 286 G C 1.100 176.008 174.900 0.014 0.000 0.976 286 G CA 0.858 45.968 45.100 0.016 0.000 0.655 286 G HN 1.414 nan 8.290 nan 0.000 0.533 287 A N -0.534 122.298 122.820 0.020 0.000 2.067 287 A HA 0.596 4.922 4.320 0.011 0.000 0.217 287 A C 1.282 178.873 177.584 0.011 0.000 1.156 287 A CA 1.593 53.640 52.037 0.017 0.000 0.683 287 A CB -0.253 18.761 19.000 0.024 0.000 0.808 287 A HN 1.676 nan 8.150 nan 0.000 0.455 288 I N -5.454 115.121 120.570 0.008 0.000 3.195 288 I HA 0.437 4.613 4.170 0.011 0.000 0.313 288 I C -1.567 174.544 176.117 -0.011 0.000 1.237 288 I CA -1.149 60.150 61.300 -0.001 0.000 0.963 288 I CB 1.803 39.802 38.000 -0.000 0.000 1.278 288 I HN -0.128 nan 8.210 nan 0.000 0.460 289 D N 2.578 122.967 120.400 -0.019 0.000 2.313 289 D HA 0.102 4.749 4.640 0.011 0.000 0.239 289 D C 0.634 176.905 176.300 -0.049 0.000 1.142 289 D CA 0.098 54.081 54.000 -0.028 0.000 0.847 289 D CB 1.758 42.542 40.800 -0.027 0.000 1.082 289 D HN 0.836 nan 8.370 nan 0.000 0.480 290 E N 3.284 123.451 120.200 -0.055 0.000 2.049 290 E HA -0.270 4.087 4.350 0.011 0.000 0.198 290 E C 1.363 177.879 176.600 -0.139 0.000 1.007 290 E CA 1.293 57.637 56.400 -0.093 0.000 0.809 290 E CB 0.144 29.802 29.700 -0.069 0.000 0.749 290 E HN 0.703 nan 8.360 nan 0.000 0.450 291 E N 0.283 120.423 120.200 -0.101 0.000 2.118 291 E HA -0.231 4.126 4.350 0.011 0.000 0.195 291 E C 2.012 178.546 176.600 -0.109 0.000 0.992 291 E CA 1.324 57.658 56.400 -0.109 0.000 0.804 291 E CB 0.093 29.757 29.700 -0.062 0.000 0.741 291 E HN 0.164 nan 8.360 nan 0.000 0.458 292 K N -0.090 120.262 120.400 -0.080 0.000 2.057 292 K HA -0.078 4.248 4.320 0.011 0.000 0.206 292 K C 2.162 178.714 176.600 -0.079 0.000 1.050 292 K CA 1.195 57.442 56.287 -0.066 0.000 0.935 292 K CB 0.046 32.520 32.500 -0.043 0.000 0.715 292 K HN 0.039 nan 8.250 nan 0.000 0.439 293 V N 1.074 120.933 119.914 -0.091 0.000 2.407 293 V HA -0.202 3.924 4.120 0.011 0.000 0.248 293 V C 2.212 178.222 176.094 -0.140 0.000 1.055 293 V CA 1.356 63.602 62.300 -0.090 0.000 1.049 293 V CB -0.187 31.593 31.823 -0.071 0.000 0.662 293 V HN 0.089 nan 8.190 nan 0.000 0.455 294 V N -0.365 119.400 119.914 -0.248 0.000 2.307 294 V HA -0.224 3.902 4.120 0.011 0.000 0.245 294 V C 2.266 178.239 176.094 -0.202 0.000 1.045 294 V CA 1.892 63.965 62.300 -0.379 0.000 1.024 294 V CB -0.409 31.018 31.823 -0.660 0.000 0.651 294 V HN 0.433 nan 8.190 nan 0.000 0.449 295 L N -0.280 120.853 121.223 -0.150 0.000 2.093 295 L HA -0.191 4.155 4.340 0.011 0.000 0.208 295 L C 2.567 179.402 176.870 -0.057 0.000 1.085 295 L CA 1.825 56.614 54.840 -0.086 0.000 0.755 295 L CB -0.469 41.550 42.059 -0.067 0.000 0.904 295 L HN 0.444 nan 8.230 nan 0.000 0.435 296 E N -0.327 119.839 120.200 -0.056 0.000 2.072 296 E HA -0.179 4.177 4.350 0.011 0.000 0.191 296 E C 2.268 178.856 176.600 -0.020 0.000 0.985 296 E CA 1.183 57.564 56.400 -0.031 0.000 0.801 296 E CB 0.177 29.861 29.700 -0.027 0.000 0.750 296 E HN 0.294 nan 8.360 nan 0.000 0.452 297 S N 0.523 116.207 115.700 -0.026 0.000 2.359 297 S HA -0.134 4.343 4.470 0.011 0.000 0.224 297 S C 1.904 176.514 174.600 0.016 0.000 1.035 297 S CA 1.019 59.222 58.200 0.004 0.000 1.018 297 S CB -0.186 63.019 63.200 0.008 0.000 0.876 297 S HN 0.276 nan 8.310 nan 0.000 0.448 298 L N 0.530 121.752 121.223 -0.001 0.000 2.056 298 L HA -0.027 4.320 4.340 0.011 0.000 0.207 298 L C 2.748 179.616 176.870 -0.004 0.000 1.078 298 L CA 1.184 56.027 54.840 0.006 0.000 0.749 298 L CB -1.068 40.987 42.059 -0.006 0.000 0.901 298 L HN 0.415 nan 8.230 nan 0.000 0.433 299 G N -0.882 107.911 108.800 -0.012 0.000 2.408 299 G HA2 -0.214 3.753 3.960 0.011 0.000 0.217 299 G HA3 -0.214 3.753 3.960 0.011 0.000 0.217 299 G C 1.739 176.638 174.900 -0.002 0.000 1.150 299 G CA 0.849 45.943 45.100 -0.010 0.000 0.776 299 G HN 0.315 nan 8.290 nan 0.000 0.542 300 S N 0.467 116.169 115.700 0.003 0.000 2.368 300 S HA -0.046 4.430 4.470 0.011 0.000 0.225 300 S C 2.250 176.860 174.600 0.016 0.000 1.030 300 S CA 0.833 59.039 58.200 0.009 0.000 0.999 300 S CB -0.200 63.007 63.200 0.011 0.000 0.844 300 S HN 0.393 nan 8.310 nan 0.000 0.459 301 I N 1.247 121.830 120.570 0.021 0.000 2.286 301 I HA -0.171 4.006 4.170 0.011 0.000 0.248 301 I C 2.275 178.400 176.117 0.013 0.000 1.115 301 I CA 0.993 62.310 61.300 0.029 0.000 1.392 301 I CB -0.193 37.829 38.000 0.037 0.000 1.065 301 I HN 0.130 nan 8.210 nan 0.000 0.418 302 K N 0.504 120.903 120.400 -0.000 0.000 2.155 302 K HA -0.131 4.195 4.320 0.011 0.000 0.203 302 K C 2.113 178.712 176.600 -0.000 0.000 1.052 302 K CA 0.885 57.166 56.287 -0.009 0.000 0.948 302 K CB -0.390 32.100 32.500 -0.018 0.000 0.728 302 K HN 0.316 nan 8.250 nan 0.000 0.448 303 R N 1.012 121.515 120.500 0.005 0.000 2.081 303 R HA -0.070 4.276 4.340 0.011 0.000 0.235 303 R C 2.035 178.343 176.300 0.013 0.000 1.131 303 R CA 1.330 57.435 56.100 0.008 0.000 0.960 303 R CB -0.176 30.129 30.300 0.009 0.000 0.856 303 R HN 0.123 nan 8.270 nan 0.000 0.436 304 A N -0.498 122.333 122.820 0.018 0.000 2.125 304 A HA 0.026 4.352 4.320 0.011 0.000 0.219 304 A C 1.474 179.074 177.584 0.027 0.000 1.156 304 A CA 1.470 53.523 52.037 0.026 0.000 0.671 304 A CB -0.301 18.721 19.000 0.037 0.000 0.794 304 A HN 0.650 nan 8.150 nan 0.000 0.459 305 G N -3.139 105.672 108.800 0.018 0.000 2.183 305 G HA2 0.237 4.204 3.960 0.011 0.000 0.168 305 G HA3 0.237 4.204 3.960 0.011 0.000 0.168 305 G C 0.252 175.158 174.900 0.010 0.000 1.008 305 G CA 0.038 45.147 45.100 0.016 0.000 0.677 305 G HN 1.451 nan 8.290 nan 0.000 0.498 306 A N 0.132 122.956 122.820 0.006 0.000 2.401 306 A HA 0.613 4.940 4.320 0.011 0.000 0.259 306 A C 0.861 178.424 177.584 -0.036 0.000 1.103 306 A CA 0.922 52.954 52.037 -0.008 0.000 0.789 306 A CB 0.330 19.325 19.000 -0.008 0.000 1.035 306 A HN 0.231 nan 8.150 nan 0.000 0.491 307 D N 0.805 121.176 120.400 -0.048 0.000 2.240 307 D HA 0.188 4.835 4.640 0.011 0.000 0.206 307 D C 0.052 176.279 176.300 -0.121 0.000 0.963 307 D CA 0.940 54.901 54.000 -0.066 0.000 0.863 307 D CB 0.073 40.840 40.800 -0.056 0.000 0.973 307 D HN 0.480 nan 8.370 nan 0.000 0.501 308 L N 0.687 121.806 121.223 -0.173 0.000 2.388 308 L HA 0.531 4.877 4.340 0.011 0.000 0.264 308 L C -1.028 175.610 176.870 -0.387 0.000 0.998 308 L CA -0.803 53.848 54.840 -0.315 0.000 0.817 308 L CB 2.753 44.545 42.059 -0.445 0.000 1.338 308 L HN -0.173 nan 8.230 nan 0.000 0.414 309 I N 1.255 121.541 120.570 -0.473 0.000 2.498 309 I HA 0.353 4.530 4.170 0.011 0.000 0.290 309 I C -1.175 174.535 176.117 -0.679 0.000 1.032 309 I CA -0.398 60.652 61.300 -0.417 0.000 1.073 309 I CB 2.104 39.994 38.000 -0.184 0.000 1.251 309 I HN 0.297 nan 8.210 nan 0.000 0.426 310 F N 4.107 123.830 119.950 -0.378 0.000 2.391 310 F HA 0.417 4.949 4.527 0.010 0.000 0.359 310 F C 0.650 176.110 175.800 -0.566 0.000 1.122 310 F CA -0.175 57.435 58.000 -0.649 0.000 1.120 310 F CB 1.411 39.559 39.000 -1.419 0.000 1.142 310 F HN 0.307 nan 8.300 nan 0.000 0.483 311 S N 2.867 118.391 115.700 -0.293 0.000 2.547 311 S HA 0.368 4.845 4.470 0.011 0.000 0.281 311 S C 0.118 174.611 174.600 -0.177 0.000 1.118 311 S CA -0.551 57.576 58.200 -0.121 0.000 0.947 311 S CB 0.576 63.840 63.200 0.107 0.000 1.053 311 S HN 0.492 nan 8.310 nan 0.000 0.482 312 Y N 2.943 123.253 120.300 0.017 0.000 2.571 312 Y HA 0.158 4.715 4.550 0.011 0.000 0.294 312 Y C 1.081 176.925 175.900 -0.092 0.000 1.141 312 Y CA 0.560 58.550 58.100 -0.184 0.000 1.308 312 Y CB -0.230 37.806 38.460 -0.705 0.000 1.002 312 Y HN 0.701 nan 8.280 nan 0.000 0.551 313 F N -1.175 118.981 119.950 0.344 0.000 2.743 313 F HA 0.121 4.655 4.527 0.010 0.000 0.297 313 F C 2.271 178.154 175.800 0.137 0.000 1.131 313 F CA 0.295 58.465 58.000 0.283 0.000 1.426 313 F CB -0.701 38.433 39.000 0.223 0.000 1.116 313 F HN 0.007 nan 8.300 nan 0.000 0.583 314 A N 0.420 123.376 122.820 0.227 0.000 1.915 314 A HA -0.264 4.062 4.320 0.011 0.000 0.220 314 A C 2.179 179.822 177.584 0.099 0.000 1.198 314 A CA 2.107 54.213 52.037 0.115 0.000 0.647 314 A CB -1.087 17.926 19.000 0.022 0.000 0.825 314 A HN 0.344 nan 8.150 nan 0.000 0.456 315 L N -0.154 121.130 121.223 0.102 0.000 2.056 315 L HA -0.104 4.243 4.340 0.011 0.000 0.207 315 L C 1.913 178.839 176.870 0.094 0.000 1.078 315 L CA 2.709 57.599 54.840 0.083 0.000 0.749 315 L CB -0.809 41.300 42.059 0.083 0.000 0.901 315 L HN 0.450 nan 8.230 nan 0.000 0.433 316 D N -0.816 119.665 120.400 0.136 0.000 2.117 316 D HA -0.197 4.450 4.640 0.011 0.000 0.197 316 D C 2.247 178.612 176.300 0.109 0.000 0.987 316 D CA 1.447 55.527 54.000 0.134 0.000 0.829 316 D CB -0.098 40.824 40.800 0.204 0.000 0.961 316 D HN 0.395 nan 8.370 nan 0.000 0.460 317 L N -0.124 121.172 121.223 0.123 0.000 2.083 317 L HA -0.106 4.241 4.340 0.011 0.000 0.209 317 L C 2.513 179.411 176.870 0.047 0.000 1.083 317 L CA 1.089 55.973 54.840 0.073 0.000 0.752 317 L CB -0.409 41.692 42.059 0.069 0.000 0.899 317 L HN 0.040 nan 8.230 nan 0.000 0.433 318 A N -0.085 122.765 122.820 0.049 0.000 1.873 318 A HA -0.193 4.134 4.320 0.011 0.000 0.215 318 A C 2.189 179.789 177.584 0.028 0.000 1.186 318 A CA 1.468 53.523 52.037 0.030 0.000 0.616 318 A CB -0.401 18.616 19.000 0.028 0.000 0.823 318 A HN 0.409 nan 8.150 nan 0.000 0.442 319 E N -0.143 120.078 120.200 0.036 0.000 2.110 319 E HA -0.154 4.202 4.350 0.011 0.000 0.193 319 E C 1.603 178.218 176.600 0.025 0.000 0.988 319 E CA 1.169 57.586 56.400 0.029 0.000 0.804 319 E CB -0.137 29.583 29.700 0.033 0.000 0.745 319 E HN 0.521 nan 8.360 nan 0.000 0.458 320 K N 0.435 120.853 120.400 0.030 0.000 2.525 320 K HA -0.011 4.315 4.320 0.011 0.000 0.192 320 K C -0.000 176.608 176.600 0.015 0.000 1.029 320 K CA 0.167 56.467 56.287 0.022 0.000 1.029 320 K CB 0.325 32.842 32.500 0.027 0.000 0.814 320 K HN -0.068 nan 8.250 nan 0.000 0.503 321 K N -0.775 119.634 120.400 0.014 0.000 3.274 321 K HA -0.225 4.102 4.320 0.011 0.000 0.300 321 K C 0.732 177.335 176.600 0.004 0.000 1.230 321 K CA 0.791 57.083 56.287 0.008 0.000 0.884 321 K CB -2.381 30.122 32.500 0.005 0.000 1.242 321 K HN 0.296 nan 8.250 nan 0.000 0.467 322 I N 0.101 120.675 120.570 0.006 0.000 2.315 322 I HA -0.134 4.042 4.170 0.011 0.000 0.248 322 I C 1.278 177.392 176.117 -0.004 0.000 1.117 322 I CA 1.090 62.389 61.300 -0.001 0.000 1.404 322 I CB 0.067 38.065 38.000 -0.003 0.000 1.071 322 I HN 0.088 nan 8.210 nan 0.000 0.419 323 L N -0.560 120.663 121.223 -0.000 0.000 2.323 323 L HA 0.758 5.104 4.340 0.011 0.000 0.265 323 L C 0.060 176.927 176.870 -0.005 0.000 1.012 323 L CA -0.705 54.131 54.840 -0.006 0.000 0.820 323 L CB 1.694 43.749 42.059 -0.007 0.000 1.334 323 L HN -0.058 nan 8.230 nan 0.000 0.427 324 R N 0.000 120.495 120.500 -0.009 0.000 2.786 324 R HA 0.000 4.346 4.340 0.011 0.000 0.208 324 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 324 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 324 R HN 0.000 nan 8.270 nan 0.000 0.535