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 1e2t_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMTSFLHAYF TRLHCQPLGV PTVEALRTLH LAHNCAIPFE NLDVLLPREI DATA SEQUENCE QLDETALEEK LLYARRGGYC FELNGLFERA LRDIGFNVRS LLGRVILSHP DATA SEQUENCE ASLPPRTHRL LLVDVEDEQW IADVGFGGQT LTAPLRLQAE IAQQTPHGEY DATA SEQUENCE RLMQEGSTWI LQFRHHEHWQ SMYCFDLGVQ QQSDHVMGNF WSAHWPQSHF DATA SEQUENCE RHHLLMCRHL PDGGKLTLTN FHFTRYHQGH AVEQVNVPDV PSLYQLLQQQ DATA SEQUENCE FGLGVNDVKH GFTEAELAAV MAAF 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 0.000 175.415 175.328 0.145 0.000 0.993 0 H CA 0.000 56.104 56.048 0.094 0.000 1.023 0 H CB 0.000 29.811 29.762 0.082 0.000 1.292 1 M N 3.810 123.473 119.600 0.105 0.000 2.215 1 M HA 0.126 4.606 4.480 0.000 0.000 0.251 1 M C -0.434 176.019 176.300 0.254 0.000 0.987 1 M CA -0.512 54.963 55.300 0.292 0.000 1.025 1 M CB 1.362 34.093 32.600 0.218 0.000 2.064 1 M HN 0.760 nan 8.290 nan 0.000 0.473 2 T N -0.612 114.173 114.554 0.385 0.000 2.813 2 T HA 0.171 4.521 4.350 0.000 0.000 0.297 2 T C 1.140 175.982 174.700 0.238 0.000 1.036 2 T CA 0.098 62.383 62.100 0.309 0.000 1.044 2 T CB 1.525 70.555 68.868 0.270 0.000 0.993 2 T HN 0.657 nan 8.240 nan 0.000 0.535 3 S N 0.897 116.721 115.700 0.207 0.000 2.372 3 S HA -0.183 4.287 4.470 0.000 0.000 0.227 3 S C 1.503 176.265 174.600 0.270 0.000 1.044 3 S CA 1.718 60.041 58.200 0.205 0.000 1.050 3 S CB -0.977 62.332 63.200 0.180 0.000 0.901 3 S HN 0.692 nan 8.310 nan 0.000 0.447 4 F N 1.867 121.890 119.950 0.122 0.000 2.031 4 F HA 0.005 4.532 4.527 0.000 0.000 0.295 4 F C 1.924 177.767 175.800 0.072 0.000 1.133 4 F CA 1.531 59.574 58.000 0.073 0.000 1.188 4 F CB -1.105 37.891 39.000 -0.007 0.000 0.974 4 F HN 0.251 nan 8.300 nan 0.000 0.473 5 L N 0.811 121.978 121.223 -0.094 0.000 2.171 5 L HA -0.304 4.036 4.340 0.000 0.000 0.216 5 L C 2.341 179.100 176.870 -0.185 0.000 1.084 5 L CA 2.327 57.010 54.840 -0.262 0.000 0.771 5 L CB -1.572 40.518 42.059 0.053 0.000 0.890 5 L HN 0.486 nan 8.230 nan 0.000 0.437 6 H N -0.508 118.537 119.070 -0.042 0.000 2.312 6 H HA -0.084 4.472 4.556 0.000 0.000 0.299 6 H C 2.020 177.353 175.328 0.008 0.000 1.051 6 H CA 2.114 58.205 56.048 0.072 0.000 1.227 6 H CB -0.471 29.345 29.762 0.090 0.000 1.389 6 H HN 0.284 nan 8.280 nan 0.000 0.524 7 A N -0.441 122.270 122.820 -0.181 0.000 2.186 7 A HA -0.187 4.133 4.320 0.000 0.000 0.219 7 A C 2.206 179.637 177.584 -0.256 0.000 1.159 7 A CA 1.546 53.456 52.037 -0.212 0.000 0.680 7 A CB -1.266 17.784 19.000 0.082 0.000 0.787 7 A HN 0.708 nan 8.150 nan 0.000 0.467 8 Y N -0.400 119.555 120.300 -0.574 0.000 2.109 8 Y HA -0.142 4.408 4.550 0.000 0.000 0.285 8 Y C 1.838 177.491 175.900 -0.413 0.000 1.131 8 Y CA 1.595 59.296 58.100 -0.666 0.000 1.121 8 Y CB -0.721 37.143 38.460 -0.993 0.000 0.987 8 Y HN 0.283 nan 8.280 nan 0.000 0.495 9 F N 0.398 120.191 119.950 -0.262 0.000 2.126 9 F HA -0.220 4.307 4.527 0.000 0.000 0.299 9 F C 2.536 178.161 175.800 -0.291 0.000 1.096 9 F CA 1.929 59.761 58.000 -0.280 0.000 1.255 9 F CB -1.472 37.470 39.000 -0.096 0.000 0.997 9 F HN 0.007 nan 8.300 nan 0.000 0.479 10 T N -0.464 114.027 114.554 -0.105 0.000 2.720 10 T HA -0.259 4.091 4.350 0.000 0.000 0.268 10 T C 2.119 176.694 174.700 -0.208 0.000 1.037 10 T CA 1.703 63.713 62.100 -0.150 0.000 1.144 10 T CB -0.319 68.411 68.868 -0.230 0.000 0.864 10 T HN 0.177 nan 8.240 nan 0.000 0.444 11 R N 0.514 120.835 120.500 -0.299 0.000 2.115 11 R HA 0.134 4.474 4.340 0.000 0.000 0.226 11 R C 1.985 177.927 176.300 -0.598 0.000 1.100 11 R CA 0.730 56.592 56.100 -0.397 0.000 0.980 11 R CB -0.272 29.834 30.300 -0.323 0.000 0.875 11 R HN 0.353 nan 8.270 nan 0.000 0.445 12 L N 0.838 121.741 121.223 -0.532 0.000 2.610 12 L HA -0.015 4.325 4.340 0.000 0.000 0.232 12 L C -0.185 176.540 176.870 -0.242 0.000 1.149 12 L CA 0.121 54.685 54.840 -0.460 0.000 0.872 12 L CB -0.479 41.288 42.059 -0.487 0.000 0.992 12 L HN 0.404 nan 8.230 nan 0.000 0.447 13 H N -1.320 117.686 119.070 -0.107 0.000 2.604 13 H HA -0.197 4.359 4.556 0.000 0.000 0.321 13 H C 0.081 175.378 175.328 -0.052 0.000 1.132 13 H CA 0.726 56.736 56.048 -0.063 0.000 1.129 13 H CB -1.810 27.923 29.762 -0.048 0.000 1.526 13 H HN 0.450 nan 8.280 nan 0.000 0.415 14 C N 0.700 120.023 119.300 0.038 0.000 3.080 14 C HA 0.580 5.040 4.460 0.000 0.000 0.307 14 C C -0.178 174.773 174.990 -0.065 0.000 1.311 14 C CA -0.737 58.284 59.018 0.006 0.000 1.533 14 C CB 2.130 29.880 27.740 0.017 0.000 1.970 14 C HN 0.610 nan 8.230 nan 0.000 0.467 15 Q N 2.331 122.052 119.800 -0.132 0.000 2.243 15 Q HA 0.561 4.902 4.340 0.000 0.000 0.252 15 Q C -2.308 173.372 176.000 -0.533 0.000 0.909 15 Q CA -1.122 54.543 55.803 -0.230 0.000 0.922 15 Q CB 1.100 29.756 28.738 -0.137 0.000 1.215 15 Q HN 0.575 nan 8.270 nan 0.000 0.427 16 P HA -0.045 nan 4.420 nan 0.000 0.269 16 P C -1.127 175.791 177.300 -0.637 0.000 1.200 16 P CA 0.615 63.041 63.100 -1.123 0.000 0.779 16 P CB 0.398 31.840 31.700 -0.430 0.000 0.841 17 L N 0.799 121.754 121.223 -0.446 0.000 2.493 17 L HA 0.497 4.837 4.340 0.000 0.000 0.265 17 L C 0.966 177.935 176.870 0.165 0.000 0.954 17 L CA -0.240 54.586 54.840 -0.022 0.000 0.844 17 L CB 2.366 44.496 42.059 0.119 0.000 1.302 17 L HN 0.510 nan 8.230 nan 0.000 0.405 18 G N 1.796 110.668 108.800 0.119 0.000 2.944 18 G HA2 0.261 4.221 3.960 0.000 0.000 0.223 18 G HA3 0.261 4.221 3.960 0.000 0.000 0.223 18 G C -0.086 174.869 174.900 0.092 0.000 1.071 18 G CA 0.172 45.361 45.100 0.148 0.000 0.806 18 G HN 0.239 nan 8.290 nan 0.000 0.538 19 V N 3.449 123.393 119.914 0.050 0.000 2.328 19 V HA 0.323 4.443 4.120 0.000 0.000 0.278 19 V C -2.040 173.983 176.094 -0.119 0.000 1.021 19 V CA -1.837 60.446 62.300 -0.029 0.000 0.838 19 V CB 1.829 33.638 31.823 -0.024 0.000 0.999 19 V HN 0.103 nan 8.190 nan 0.000 0.447 20 P HA 0.155 nan 4.420 nan 0.000 0.266 20 P C -0.172 176.700 177.300 -0.714 0.000 1.419 20 P CA 0.343 62.837 63.100 -1.010 0.000 1.112 20 P CB 0.152 31.150 31.700 -1.171 0.000 1.438 21 T N -1.517 112.818 114.554 -0.365 0.000 2.883 21 T HA 0.239 4.589 4.350 0.000 0.000 0.296 21 T C 1.102 175.793 174.700 -0.015 0.000 1.117 21 T CA -0.744 61.270 62.100 -0.144 0.000 1.006 21 T CB 1.061 69.891 68.868 -0.062 0.000 1.191 21 T HN -0.105 nan 8.240 nan 0.000 0.508 22 V N 0.820 120.690 119.914 -0.074 0.000 2.380 22 V HA -0.141 3.979 4.120 0.000 0.000 0.251 22 V C 2.782 178.812 176.094 -0.106 0.000 1.063 22 V CA 2.501 64.672 62.300 -0.215 0.000 1.055 22 V CB -0.944 30.715 31.823 -0.272 0.000 0.657 22 V HN 1.010 nan 8.190 nan 0.000 0.455 23 E N 0.191 120.381 120.200 -0.017 0.000 2.106 23 E HA -0.121 4.229 4.350 0.000 0.000 0.192 23 E C 2.193 178.839 176.600 0.076 0.000 0.984 23 E CA 1.394 57.807 56.400 0.022 0.000 0.806 23 E CB -0.492 29.227 29.700 0.031 0.000 0.750 23 E HN 0.542 nan 8.360 nan 0.000 0.458 24 A N 0.634 123.535 122.820 0.135 0.000 1.902 24 A HA -0.164 4.156 4.320 0.000 0.000 0.217 24 A C 2.312 180.062 177.584 0.276 0.000 1.181 24 A CA 1.360 53.539 52.037 0.237 0.000 0.623 24 A CB -0.787 18.413 19.000 0.334 0.000 0.818 24 A HN 0.378 nan 8.150 nan 0.000 0.443 25 L N -1.007 120.383 121.223 0.279 0.000 1.994 25 L HA -0.203 4.137 4.340 0.000 0.000 0.208 25 L C 2.846 179.788 176.870 0.119 0.000 1.071 25 L CA 1.309 56.220 54.840 0.119 0.000 0.745 25 L CB -0.375 41.672 42.059 -0.020 0.000 0.892 25 L HN 0.346 nan 8.230 nan 0.000 0.431 26 R N -0.308 120.214 120.500 0.036 0.000 2.134 26 R HA -0.231 4.109 4.340 0.000 0.000 0.248 26 R C 2.117 178.476 176.300 0.099 0.000 1.143 26 R CA 2.335 58.456 56.100 0.034 0.000 0.957 26 R CB -1.467 28.838 30.300 0.009 0.000 0.867 26 R HN 0.609 nan 8.270 nan 0.000 0.441 27 T N -1.070 113.552 114.554 0.113 0.000 2.852 27 T HA 0.046 4.396 4.350 0.000 0.000 0.256 27 T C 2.281 177.060 174.700 0.132 0.000 1.038 27 T CA 0.427 62.597 62.100 0.116 0.000 1.141 27 T CB -0.489 68.436 68.868 0.096 0.000 0.869 27 T HN 0.093 nan 8.240 nan 0.000 0.439 28 L N 0.539 121.859 121.223 0.162 0.000 2.043 28 L HA -0.187 4.153 4.340 0.000 0.000 0.212 28 L C 3.076 179.961 176.870 0.026 0.000 1.075 28 L CA 1.815 56.739 54.840 0.140 0.000 0.752 28 L CB -0.794 41.416 42.059 0.251 0.000 0.891 28 L HN 0.423 nan 8.230 nan 0.000 0.432 29 H N 0.351 119.420 119.070 -0.001 0.000 2.267 29 H HA -0.218 4.338 4.556 0.000 0.000 0.297 29 H C 2.335 177.644 175.328 -0.030 0.000 1.080 29 H CA 2.064 58.077 56.048 -0.058 0.000 1.278 29 H CB -0.237 29.588 29.762 0.104 0.000 1.365 29 H HN 0.257 nan 8.280 nan 0.000 0.489 30 L N 0.168 121.547 121.223 0.261 0.000 2.083 30 L HA -0.178 4.162 4.340 0.000 0.000 0.209 30 L C 2.831 179.784 176.870 0.139 0.000 1.083 30 L CA 1.127 56.096 54.840 0.216 0.000 0.752 30 L CB -0.529 41.641 42.059 0.184 0.000 0.899 30 L HN 0.328 nan 8.230 nan 0.000 0.433 31 A N -0.729 122.137 122.820 0.077 0.000 1.851 31 A HA -0.359 3.961 4.320 0.000 0.000 0.216 31 A C 2.015 179.571 177.584 -0.047 0.000 1.195 31 A CA 2.141 54.182 52.037 0.007 0.000 0.622 31 A CB -1.115 17.862 19.000 -0.039 0.000 0.831 31 A HN 0.614 nan 8.150 nan 0.000 0.444 32 H N -0.185 118.755 119.070 -0.216 0.000 2.289 32 H HA -0.177 4.379 4.556 0.000 0.000 0.296 32 H C 2.012 177.242 175.328 -0.164 0.000 1.091 32 H CA 2.211 58.089 56.048 -0.282 0.000 1.274 32 H CB -0.242 29.201 29.762 -0.531 0.000 1.364 32 H HN 0.642 nan 8.280 nan 0.000 0.490 33 N N -1.182 117.579 118.700 0.102 0.000 2.334 33 N HA -0.166 4.574 4.740 0.000 0.000 0.187 33 N C 1.131 176.692 175.510 0.084 0.000 1.016 33 N CA 1.144 54.228 53.050 0.057 0.000 0.879 33 N CB 0.070 38.633 38.487 0.128 0.000 0.965 33 N HN 0.360 nan 8.380 nan 0.000 0.438 34 C N -1.254 118.107 119.300 0.101 0.000 2.791 34 C HA 0.406 4.866 4.460 0.000 0.000 0.288 34 C C 2.529 177.564 174.990 0.075 0.000 1.271 34 C CA -0.335 58.761 59.018 0.129 0.000 1.726 34 C CB -0.545 27.284 27.740 0.149 0.000 2.145 34 C HN 0.477 nan 8.230 nan 0.000 0.572 35 A N 0.752 123.559 122.820 -0.022 0.000 1.862 35 A HA 0.302 4.622 4.320 0.000 0.000 0.211 35 A C 0.829 178.362 177.584 -0.085 0.000 1.220 35 A CA 0.795 52.773 52.037 -0.098 0.000 0.616 35 A CB -0.366 18.469 19.000 -0.274 0.000 0.878 35 A HN 0.495 nan 8.150 nan 0.000 0.453 36 I N 2.842 123.330 120.570 -0.135 0.000 2.281 36 I HA 0.209 4.379 4.170 0.000 0.000 0.293 36 I C -2.201 173.950 176.117 0.056 0.000 1.085 36 I CA -2.048 59.207 61.300 -0.075 0.000 1.257 36 I CB 1.068 38.956 38.000 -0.188 0.000 1.430 36 I HN 0.219 nan 8.210 nan 0.000 0.489 37 P HA -0.030 nan 4.420 nan 0.000 0.270 37 P C -0.758 176.631 177.300 0.148 0.000 1.223 37 P CA -0.146 63.054 63.100 0.168 0.000 0.785 37 P CB 0.768 32.599 31.700 0.218 0.000 0.923 38 F N 1.772 121.746 119.950 0.040 0.000 2.424 38 F HA 0.330 4.857 4.527 0.000 0.000 0.356 38 F C 0.277 176.074 175.800 -0.004 0.000 1.110 38 F CA -0.031 57.986 58.000 0.030 0.000 1.161 38 F CB 0.522 39.543 39.000 0.034 0.000 1.115 38 F HN 0.298 nan 8.300 nan 0.000 0.507 39 E N 5.413 125.319 120.200 -0.489 0.000 2.383 39 E HA 0.199 4.549 4.350 0.000 0.000 0.275 39 E C -1.471 174.795 176.600 -0.557 0.000 0.918 39 E CA -0.629 55.545 56.400 -0.377 0.000 0.764 39 E CB 1.670 31.235 29.700 -0.225 0.000 1.252 39 E HN 0.736 nan 8.360 nan 0.000 0.449 40 N N 4.720 123.198 118.700 -0.369 0.000 2.433 40 N HA 0.015 4.755 4.740 0.000 0.000 0.270 40 N C 0.608 175.935 175.510 -0.304 0.000 1.354 40 N CA -0.267 52.545 53.050 -0.398 0.000 0.889 40 N CB 0.200 38.670 38.487 -0.029 0.000 1.285 40 N HN 0.369 nan 8.380 nan 0.000 0.503 41 L N 1.214 122.242 121.223 -0.324 0.000 2.156 41 L HA 0.104 4.444 4.340 0.000 0.000 0.208 41 L C 0.732 177.392 176.870 -0.350 0.000 1.095 41 L CA 1.746 56.389 54.840 -0.330 0.000 0.770 41 L CB -0.687 41.118 42.059 -0.423 0.000 0.914 41 L HN 0.005 nan 8.230 nan 0.000 0.439 42 D N -1.448 118.733 120.400 -0.365 0.000 2.310 42 D HA -0.126 4.514 4.640 0.000 0.000 0.212 42 D C 2.229 178.358 176.300 -0.285 0.000 0.965 42 D CA 0.860 54.672 54.000 -0.314 0.000 0.879 42 D CB 0.149 40.761 40.800 -0.315 0.000 0.921 42 D HN 0.215 nan 8.370 nan 0.000 0.510 43 V N 0.237 119.964 119.914 -0.313 0.000 2.407 43 V HA -0.130 3.990 4.120 0.000 0.000 0.245 43 V C 2.245 178.208 176.094 -0.219 0.000 1.041 43 V CA 1.034 63.167 62.300 -0.278 0.000 1.040 43 V CB -0.290 31.381 31.823 -0.253 0.000 0.671 43 V HN 0.239 nan 8.190 nan 0.000 0.455 44 L N 0.058 121.171 121.223 -0.184 0.000 2.023 44 L HA 0.012 4.352 4.340 0.000 0.000 0.205 44 L C 0.924 177.692 176.870 -0.170 0.000 1.073 44 L CA 0.654 55.406 54.840 -0.147 0.000 0.745 44 L CB -0.607 41.391 42.059 -0.102 0.000 0.900 44 L HN 0.325 nan 8.230 nan 0.000 0.435 45 L N -0.468 120.638 121.223 -0.194 0.000 2.315 45 L HA 0.366 4.706 4.340 0.000 0.000 0.283 45 L C -2.337 174.445 176.870 -0.147 0.000 1.089 45 L CA -2.018 52.723 54.840 -0.165 0.000 0.833 45 L CB -0.932 41.019 42.059 -0.181 0.000 1.170 45 L HN -0.174 nan 8.230 nan 0.000 0.442 46 P HA 0.035 nan 4.420 nan 0.000 0.261 46 P C -0.559 176.696 177.300 -0.075 0.000 1.183 46 P CA 0.107 63.152 63.100 -0.092 0.000 0.761 46 P CB 0.568 32.236 31.700 -0.053 0.000 0.785 47 R N 2.373 122.823 120.500 -0.082 0.000 3.325 47 R HA 0.069 4.409 4.340 0.000 0.000 0.296 47 R C -0.558 175.704 176.300 -0.065 0.000 1.157 47 R CA -0.440 55.624 56.100 -0.061 0.000 1.156 47 R CB 0.789 31.038 30.300 -0.084 0.000 1.293 47 R HN 0.333 nan 8.270 nan 0.000 0.405 48 E N 3.704 123.902 120.200 -0.004 0.000 2.604 48 E HA -0.080 4.270 4.350 0.000 0.000 0.267 48 E C 0.079 176.656 176.600 -0.037 0.000 0.970 48 E CA 0.757 57.169 56.400 0.020 0.000 0.956 48 E CB 0.591 30.326 29.700 0.059 0.000 0.939 48 E HN 0.445 nan 8.360 nan 0.000 0.465 49 I N 4.386 124.941 120.570 -0.025 0.000 2.337 49 I HA 0.017 4.187 4.170 0.000 0.000 0.285 49 I C 0.535 176.638 176.117 -0.023 0.000 1.041 49 I CA -0.606 60.656 61.300 -0.064 0.000 1.199 49 I CB 0.673 38.631 38.000 -0.071 0.000 1.370 49 I HN 0.094 nan 8.210 nan 0.000 0.470 50 Q N 6.499 126.280 119.800 -0.032 0.000 2.312 50 Q HA 0.372 4.712 4.340 0.000 0.000 0.236 50 Q C 0.278 176.270 176.000 -0.012 0.000 0.965 50 Q CA -0.223 55.574 55.803 -0.010 0.000 0.894 50 Q CB 2.135 30.875 28.738 0.003 0.000 1.225 50 Q HN 0.681 nan 8.270 nan 0.000 0.478 51 L N 0.671 121.888 121.223 -0.009 0.000 3.184 51 L HA 0.139 4.479 4.340 0.000 0.000 0.283 51 L C 0.122 176.980 176.870 -0.021 0.000 1.218 51 L CA -0.185 54.651 54.840 -0.007 0.000 1.028 51 L CB 0.432 42.492 42.059 0.001 0.000 1.400 51 L HN 0.630 nan 8.230 nan 0.000 0.591 52 D N 1.264 121.650 120.400 -0.024 0.000 2.304 52 D HA 0.013 4.653 4.640 0.000 0.000 0.250 52 D C -0.012 176.251 176.300 -0.062 0.000 1.107 52 D CA -0.388 53.589 54.000 -0.038 0.000 0.885 52 D CB 1.145 41.928 40.800 -0.028 0.000 1.192 52 D HN 0.265 nan 8.370 nan 0.000 0.436 53 E N 1.392 121.530 120.200 -0.102 0.000 2.463 53 E HA 0.098 4.448 4.350 0.000 0.000 0.248 53 E C -0.330 176.196 176.600 -0.124 0.000 1.106 53 E CA -0.214 56.086 56.400 -0.167 0.000 0.946 53 E CB 0.450 29.994 29.700 -0.261 0.000 0.971 53 E HN 0.598 nan 8.360 nan 0.000 0.478 54 T N 1.588 116.090 114.554 -0.085 0.000 5.004 54 T HA -0.071 4.279 4.350 0.000 0.000 0.287 54 T C 1.218 175.924 174.700 0.009 0.000 2.035 54 T CA 0.235 62.316 62.100 -0.030 0.000 3.248 54 T CB -1.303 67.562 68.868 -0.006 0.000 0.558 54 T HN 0.481 nan 8.240 nan 0.000 0.568 55 A N 1.121 123.953 122.820 0.020 0.000 1.897 55 A HA 0.288 4.608 4.320 0.000 0.000 0.215 55 A C 2.101 179.725 177.584 0.067 0.000 1.181 55 A CA 1.445 53.529 52.037 0.079 0.000 0.620 55 A CB -0.759 18.274 19.000 0.055 0.000 0.821 55 A HN 0.514 nan 8.150 nan 0.000 0.443 56 L N -0.678 120.547 121.223 0.002 0.000 2.042 56 L HA -0.238 4.102 4.340 0.000 0.000 0.210 56 L C 2.696 179.567 176.870 0.002 0.000 1.076 56 L CA 2.006 56.843 54.840 -0.005 0.000 0.749 56 L CB -0.549 41.490 42.059 -0.033 0.000 0.893 56 L HN 0.601 nan 8.230 nan 0.000 0.432 57 E N 0.504 120.685 120.200 -0.032 0.000 2.038 57 E HA -0.255 4.095 4.350 0.000 0.000 0.195 57 E C 1.939 178.388 176.600 -0.252 0.000 1.000 57 E CA 1.579 57.931 56.400 -0.080 0.000 0.803 57 E CB 0.062 29.715 29.700 -0.078 0.000 0.750 57 E HN 0.513 nan 8.360 nan 0.000 0.448 58 E N 0.081 120.212 120.200 -0.116 0.000 2.268 58 E HA -0.155 4.195 4.350 0.000 0.000 0.195 58 E C 1.929 178.611 176.600 0.137 0.000 0.995 58 E CA 0.615 57.003 56.400 -0.020 0.000 0.836 58 E CB 0.089 29.829 29.700 0.067 0.000 0.763 58 E HN 0.125 nan 8.360 nan 0.000 0.491 59 K N 0.672 121.210 120.400 0.231 0.000 2.121 59 K HA 0.042 4.362 4.320 0.000 0.000 0.203 59 K C 2.042 178.717 176.600 0.126 0.000 1.041 59 K CA 0.245 56.734 56.287 0.336 0.000 0.969 59 K CB 0.211 32.736 32.500 0.041 0.000 0.799 59 K HN 0.041 nan 8.250 nan 0.000 0.456 60 L N 1.210 122.459 121.223 0.044 0.000 2.072 60 L HA -0.101 4.239 4.340 0.000 0.000 0.205 60 L C 2.247 179.108 176.870 -0.014 0.000 1.079 60 L CA 0.832 55.681 54.840 0.016 0.000 0.752 60 L CB -0.310 41.767 42.059 0.030 0.000 0.906 60 L HN 0.202 nan 8.230 nan 0.000 0.436 61 L N -1.947 119.241 121.223 -0.059 0.000 2.121 61 L HA -0.077 4.263 4.340 0.000 0.000 0.200 61 L C 2.642 179.533 176.870 0.034 0.000 1.132 61 L CA 0.564 55.349 54.840 -0.092 0.000 0.782 61 L CB -1.050 40.874 42.059 -0.226 0.000 0.940 61 L HN 0.016 nan 8.230 nan 0.000 0.458 62 Y N 0.994 121.314 120.300 0.032 0.000 2.114 62 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 62 Y C 2.562 178.470 175.900 0.014 0.000 1.165 62 Y CA 0.883 58.992 58.100 0.015 0.000 1.148 62 Y CB -1.368 37.100 38.460 0.014 0.000 0.972 62 Y HN 0.222 nan 8.280 nan 0.000 0.504 63 A N -0.393 122.541 122.820 0.189 0.000 2.251 63 A HA 0.146 4.466 4.320 0.000 0.000 0.209 63 A C 0.949 178.595 177.584 0.104 0.000 1.187 63 A CA 0.141 52.260 52.037 0.137 0.000 0.823 63 A CB -0.656 18.446 19.000 0.170 0.000 0.846 63 A HN 0.418 nan 8.150 nan 0.000 0.486 64 R N -0.776 119.774 120.500 0.083 0.000 3.333 64 R HA -0.160 4.180 4.340 0.000 0.000 0.256 64 R C -0.304 176.032 176.300 0.059 0.000 1.010 64 R CA 0.994 57.122 56.100 0.047 0.000 0.680 64 R CB -1.725 28.597 30.300 0.037 0.000 1.102 64 R HN 0.611 nan 8.270 nan 0.000 0.440 65 R N -0.760 119.781 120.500 0.068 0.000 2.856 65 R HA 0.668 5.008 4.340 0.000 0.000 0.258 65 R C 0.837 177.147 176.300 0.016 0.000 1.066 65 R CA -0.349 55.790 56.100 0.065 0.000 1.045 65 R CB 1.445 31.795 30.300 0.084 0.000 1.178 65 R HN 0.179 nan 8.270 nan 0.000 0.499 66 G N -1.131 107.657 108.800 -0.019 0.000 2.795 66 G HA2 0.697 4.657 3.960 0.000 0.000 0.267 66 G HA3 0.697 4.657 3.960 0.000 0.000 0.267 66 G C -0.652 174.156 174.900 -0.154 0.000 1.362 66 G CA -0.268 44.796 45.100 -0.060 0.000 1.048 66 G HN 0.667 nan 8.290 nan 0.000 0.547 67 G N -2.059 106.610 108.800 -0.217 0.000 2.494 67 G HA2 0.591 4.551 3.960 0.000 0.000 0.308 67 G HA3 0.591 4.551 3.960 0.000 0.000 0.308 67 G C -1.359 173.296 174.900 -0.408 0.000 1.263 67 G CA 0.090 44.987 45.100 -0.338 0.000 0.840 67 G HN 1.192 nan 8.290 nan 0.000 0.479 68 Y N -1.975 118.072 120.300 -0.422 0.000 2.944 68 Y HA 0.646 5.196 4.550 0.000 0.000 0.312 68 Y C 1.866 177.649 175.900 -0.195 0.000 1.417 68 Y CA -1.290 56.540 58.100 -0.451 0.000 1.105 68 Y CB -0.388 37.681 38.460 -0.651 0.000 1.364 68 Y HN 0.795 nan 8.280 nan 0.000 0.540 69 C N 0.760 119.981 119.300 -0.132 0.000 2.191 69 C HA -0.388 4.072 4.460 0.000 0.000 0.249 69 C C 2.468 177.175 174.990 -0.472 0.000 1.075 69 C CA 2.189 60.918 59.018 -0.482 0.000 1.801 69 C CB -2.055 24.983 27.740 -1.171 0.000 1.686 69 C HN 0.823 nan 8.230 nan 0.000 0.381 70 F N 1.588 121.421 119.950 -0.196 0.000 2.091 70 F HA -0.148 4.379 4.527 0.000 0.000 0.299 70 F C 2.420 178.161 175.800 -0.097 0.000 1.103 70 F CA 2.201 60.097 58.000 -0.174 0.000 1.228 70 F CB -1.080 37.852 39.000 -0.113 0.000 0.984 70 F HN 0.455 nan 8.300 nan 0.000 0.477 71 E N 0.562 120.879 120.200 0.196 0.000 2.006 71 E HA -0.140 4.210 4.350 0.000 0.000 0.192 71 E C 2.358 178.992 176.600 0.056 0.000 0.993 71 E CA 1.208 57.662 56.400 0.090 0.000 0.808 71 E CB -0.505 29.225 29.700 0.050 0.000 0.764 71 E HN 0.307 nan 8.360 nan 0.000 0.449 72 L N 1.434 122.697 121.223 0.066 0.000 1.978 72 L HA -0.258 4.082 4.340 0.000 0.000 0.218 72 L C 2.168 179.056 176.870 0.031 0.000 1.075 72 L CA 1.142 56.041 54.840 0.100 0.000 0.767 72 L CB -0.683 41.437 42.059 0.102 0.000 0.890 72 L HN 0.196 nan 8.230 nan 0.000 0.434 73 N N 0.115 118.775 118.700 -0.067 0.000 2.381 73 N HA -0.096 4.644 4.740 0.000 0.000 0.182 73 N C 1.779 177.214 175.510 -0.126 0.000 1.025 73 N CA 1.241 54.217 53.050 -0.123 0.000 0.888 73 N CB -0.169 38.170 38.487 -0.247 0.000 0.965 73 N HN 0.426 nan 8.380 nan 0.000 0.438 74 G N 1.309 110.048 108.800 -0.101 0.000 2.402 74 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 74 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 74 G C 1.608 176.464 174.900 -0.072 0.000 1.162 74 G CA 0.262 45.296 45.100 -0.109 0.000 0.777 74 G HN 0.201 nan 8.290 nan 0.000 0.539 75 L N -0.460 120.775 121.223 0.019 0.000 2.005 75 L HA 0.159 4.499 4.340 0.000 0.000 0.207 75 L C 2.404 179.344 176.870 0.116 0.000 1.072 75 L CA 1.353 56.244 54.840 0.086 0.000 0.744 75 L CB -0.651 41.541 42.059 0.221 0.000 0.895 75 L HN 0.163 nan 8.230 nan 0.000 0.433 76 F N 1.089 121.021 119.950 -0.030 0.000 2.091 76 F HA -0.268 4.259 4.527 0.000 0.000 0.299 76 F C 2.556 178.229 175.800 -0.212 0.000 1.103 76 F CA 2.084 60.004 58.000 -0.134 0.000 1.228 76 F CB -0.804 37.994 39.000 -0.337 0.000 0.984 76 F HN 0.449 nan 8.300 nan 0.000 0.477 77 E N 0.121 120.219 120.200 -0.170 0.000 2.058 77 E HA -0.298 4.052 4.350 0.000 0.000 0.194 77 E C 2.557 179.046 176.600 -0.184 0.000 0.997 77 E CA 1.478 57.717 56.400 -0.268 0.000 0.801 77 E CB -0.349 29.215 29.700 -0.227 0.000 0.746 77 E HN 0.401 nan 8.360 nan 0.000 0.450 78 R N 0.160 120.560 120.500 -0.166 0.000 2.080 78 R HA -0.194 4.146 4.340 0.000 0.000 0.236 78 R C 2.306 178.553 176.300 -0.088 0.000 1.137 78 R CA 1.538 57.518 56.100 -0.201 0.000 0.943 78 R CB -0.421 29.610 30.300 -0.448 0.000 0.846 78 R HN 0.236 nan 8.270 nan 0.000 0.431 79 A N 1.412 124.202 122.820 -0.051 0.000 1.849 79 A HA -0.210 4.110 4.320 0.000 0.000 0.217 79 A C 2.259 179.821 177.584 -0.038 0.000 1.202 79 A CA 1.836 53.785 52.037 -0.146 0.000 0.629 79 A CB -1.001 17.525 19.000 -0.791 0.000 0.834 79 A HN 0.391 nan 8.150 nan 0.000 0.447 80 L N -0.990 120.190 121.223 -0.071 0.000 2.089 80 L HA -0.293 4.047 4.340 0.000 0.000 0.213 80 L C 2.825 179.742 176.870 0.079 0.000 1.079 80 L CA 2.121 56.878 54.840 -0.138 0.000 0.758 80 L CB -0.597 41.157 42.059 -0.508 0.000 0.891 80 L HN 0.555 nan 8.230 nan 0.000 0.433 81 R N 0.501 121.003 120.500 0.005 0.000 2.070 81 R HA -0.181 4.159 4.340 0.000 0.000 0.233 81 R C 1.790 178.134 176.300 0.073 0.000 1.137 81 R CA 2.121 58.243 56.100 0.037 0.000 0.945 81 R CB -0.173 30.108 30.300 -0.032 0.000 0.845 81 R HN 0.249 nan 8.270 nan 0.000 0.430 82 D N 0.140 120.580 120.400 0.067 0.000 2.263 82 D HA -0.099 4.541 4.640 0.000 0.000 0.208 82 D C 1.546 177.930 176.300 0.139 0.000 0.971 82 D CA 1.011 55.065 54.000 0.090 0.000 0.867 82 D CB 0.075 40.958 40.800 0.139 0.000 0.929 82 D HN 0.354 nan 8.370 nan 0.000 0.492 83 I N -0.999 119.699 120.570 0.213 0.000 3.251 83 I HA 0.065 4.235 4.170 0.000 0.000 0.277 83 I C 1.620 177.870 176.117 0.223 0.000 1.268 83 I CA 0.596 62.076 61.300 0.301 0.000 1.449 83 I CB 0.155 38.440 38.000 0.474 0.000 1.083 83 I HN 0.178 nan 8.210 nan 0.000 0.464 84 G N 0.356 109.265 108.800 0.181 0.000 2.201 84 G HA2 -0.236 3.724 3.960 0.000 0.000 0.212 84 G HA3 -0.236 3.724 3.960 0.000 0.000 0.212 84 G C 0.286 175.219 174.900 0.055 0.000 0.994 84 G CA -0.614 44.526 45.100 0.067 0.000 0.644 84 G HN 0.132 nan 8.290 nan 0.000 0.508 85 F N 1.043 120.995 119.950 0.004 0.000 2.456 85 F HA 0.362 4.889 4.527 0.000 0.000 0.306 85 F C 1.224 177.009 175.800 -0.024 0.000 1.278 85 F CA 0.313 58.306 58.000 -0.013 0.000 1.264 85 F CB 0.380 39.361 39.000 -0.032 0.000 1.253 85 F HN 0.085 nan 8.300 nan 0.000 0.554 86 N N 0.585 119.412 118.700 0.212 0.000 2.558 86 N HA 0.515 5.255 4.740 0.000 0.000 0.242 86 N C -1.831 173.722 175.510 0.072 0.000 0.979 86 N CA -0.280 52.830 53.050 0.100 0.000 0.931 86 N CB 0.684 39.214 38.487 0.073 0.000 1.122 86 N HN 0.378 nan 8.380 nan 0.000 0.508 87 V N 1.065 120.990 119.914 0.018 0.000 3.040 87 V HA 0.776 4.896 4.120 0.000 0.000 0.312 87 V C -0.736 175.325 176.094 -0.055 0.000 1.115 87 V CA -1.066 61.205 62.300 -0.048 0.000 0.998 87 V CB 1.925 33.665 31.823 -0.138 0.000 1.042 87 V HN 0.684 nan 8.190 nan 0.000 0.433 88 R N 0.464 120.921 120.500 -0.071 0.000 2.663 88 R HA 0.694 5.034 4.340 0.000 0.000 0.267 88 R C -0.962 175.299 176.300 -0.066 0.000 1.038 88 R CA -0.582 55.487 56.100 -0.051 0.000 0.886 88 R CB 1.520 31.807 30.300 -0.021 0.000 1.249 88 R HN 0.602 nan 8.270 nan 0.000 0.463 89 S N 1.225 116.908 115.700 -0.027 0.000 2.632 89 S HA 0.583 5.053 4.470 0.000 0.000 0.267 89 S C -0.153 174.453 174.600 0.010 0.000 1.276 89 S CA -0.601 57.582 58.200 -0.029 0.000 0.998 89 S CB 0.521 63.751 63.200 0.050 0.000 0.953 89 S HN 0.350 nan 8.310 nan 0.000 0.547 90 L N 1.210 122.415 121.223 -0.031 0.000 2.393 90 L HA 0.584 4.924 4.340 0.000 0.000 0.260 90 L C -1.203 175.654 176.870 -0.021 0.000 1.002 90 L CA -0.701 54.135 54.840 -0.006 0.000 0.818 90 L CB 1.436 43.479 42.059 -0.026 0.000 1.369 90 L HN 0.381 nan 8.230 nan 0.000 0.412 91 L N 0.816 122.060 121.223 0.034 0.000 2.334 91 L HA 0.844 5.184 4.340 0.000 0.000 0.276 91 L C 0.181 177.083 176.870 0.053 0.000 1.014 91 L CA -0.371 54.482 54.840 0.022 0.000 0.815 91 L CB 1.984 44.078 42.059 0.058 0.000 1.268 91 L HN 0.742 nan 8.230 nan 0.000 0.428 92 G N 1.813 110.622 108.800 0.014 0.000 2.733 92 G HA2 0.700 4.660 3.960 0.000 0.000 0.288 92 G HA3 0.700 4.660 3.960 0.000 0.000 0.288 92 G C -1.384 173.576 174.900 0.100 0.000 1.373 92 G CA -0.783 44.387 45.100 0.117 0.000 0.895 92 G HN 0.488 nan 8.290 nan 0.000 0.479 93 R N -0.288 120.313 120.500 0.168 0.000 2.387 93 R HA 0.474 4.814 4.340 0.000 0.000 0.314 93 R C -0.798 175.623 176.300 0.202 0.000 0.958 93 R CA -0.689 55.494 56.100 0.137 0.000 0.846 93 R CB 2.410 32.769 30.300 0.097 0.000 1.147 93 R HN 0.246 nan 8.270 nan 0.000 0.447 94 V N 5.797 125.828 119.914 0.196 0.000 2.397 94 V HA 0.037 4.157 4.120 0.000 0.000 0.262 94 V C 1.363 177.581 176.094 0.207 0.000 1.047 94 V CA 0.289 62.748 62.300 0.264 0.000 1.003 94 V CB 0.056 32.038 31.823 0.264 0.000 1.037 94 V HN 0.771 nan 8.190 nan 0.000 0.480 95 I N 2.068 122.755 120.570 0.195 0.000 3.976 95 I HA 0.174 4.344 4.170 0.000 0.000 0.337 95 I C 1.593 177.775 176.117 0.108 0.000 1.359 95 I CA 0.061 61.430 61.300 0.114 0.000 1.098 95 I CB -0.001 38.032 38.000 0.055 0.000 1.027 95 I HN 0.422 nan 8.210 nan 0.000 0.394 96 L N 1.980 123.297 121.223 0.155 0.000 1.976 96 L HA -0.280 4.060 4.340 0.000 0.000 0.223 96 L C 2.860 179.821 176.870 0.150 0.000 1.081 96 L CA 2.600 57.530 54.840 0.151 0.000 0.784 96 L CB -0.652 41.504 42.059 0.162 0.000 0.896 96 L HN 0.580 nan 8.230 nan 0.000 0.438 97 S N -1.732 114.046 115.700 0.130 0.000 2.571 97 S HA -0.253 4.217 4.470 0.000 0.000 0.245 97 S C 0.825 175.549 174.600 0.206 0.000 0.976 97 S CA 0.576 58.855 58.200 0.131 0.000 0.954 97 S CB -0.735 62.523 63.200 0.098 0.000 0.756 97 S HN 0.599 nan 8.310 nan 0.000 0.535 98 H N 1.242 120.361 119.070 0.081 0.000 2.765 98 H HA -0.066 4.490 4.556 0.000 0.000 0.332 98 H C -2.632 172.735 175.328 0.066 0.000 1.180 98 H CA 0.515 56.607 56.048 0.073 0.000 1.142 98 H CB -1.864 27.936 29.762 0.062 0.000 1.576 98 H HN 0.391 nan 8.280 nan 0.000 0.420 99 P HA 0.213 nan 4.420 nan 0.000 0.272 99 P C 0.733 178.119 177.300 0.143 0.000 1.223 99 P CA 0.538 63.726 63.100 0.147 0.000 0.784 99 P CB 0.593 32.362 31.700 0.114 0.000 0.923 100 A N 1.859 124.753 122.820 0.123 0.000 1.908 100 A HA -0.049 4.271 4.320 0.000 0.000 0.218 100 A C 0.871 178.501 177.584 0.078 0.000 1.181 100 A CA 1.834 53.932 52.037 0.102 0.000 0.627 100 A CB -0.908 18.142 19.000 0.084 0.000 0.818 100 A HN 0.646 nan 8.150 nan 0.000 0.445 101 S N -1.753 113.987 115.700 0.068 0.000 2.536 101 S HA 0.622 5.092 4.470 0.000 0.000 0.287 101 S C -0.719 173.902 174.600 0.035 0.000 1.101 101 S CA -0.941 57.285 58.200 0.045 0.000 0.950 101 S CB 1.223 64.446 63.200 0.039 0.000 1.056 101 S HN 0.132 nan 8.310 nan 0.000 0.481 102 L N 2.643 123.876 121.223 0.018 0.000 2.615 102 L HA 0.220 4.560 4.340 0.000 0.000 0.284 102 L C -2.015 174.848 176.870 -0.012 0.000 1.237 102 L CA -0.083 54.762 54.840 0.010 0.000 0.905 102 L CB -0.864 41.196 42.059 0.001 0.000 1.149 102 L HN 0.584 nan 8.230 nan 0.000 0.499 103 P HA 0.403 nan 4.420 nan 0.000 0.280 103 P C -2.522 174.701 177.300 -0.127 0.000 1.272 103 P CA -1.313 61.754 63.100 -0.055 0.000 0.819 103 P CB 0.252 31.968 31.700 0.026 0.000 1.122 104 P HA 0.142 nan 4.420 nan 0.000 0.275 104 P C -0.616 176.567 177.300 -0.195 0.000 1.270 104 P CA -0.182 62.705 63.100 -0.356 0.000 0.791 104 P CB 0.528 31.760 31.700 -0.779 0.000 1.089 105 R N 0.033 120.442 120.500 -0.152 0.000 2.893 105 R HA 0.190 4.530 4.340 0.000 0.000 0.243 105 R C 0.939 177.263 176.300 0.040 0.000 1.481 105 R CA 0.048 56.130 56.100 -0.029 0.000 1.250 105 R CB -0.879 29.415 30.300 -0.010 0.000 1.213 105 R HN 0.426 nan 8.270 nan 0.000 0.609 106 T N -0.368 114.230 114.554 0.074 0.000 3.035 106 T HA -0.073 4.277 4.350 0.000 0.000 0.259 106 T C 0.162 174.931 174.700 0.116 0.000 1.078 106 T CA 0.888 63.107 62.100 0.198 0.000 1.132 106 T CB -0.119 68.885 68.868 0.226 0.000 0.900 106 T HN 0.458 nan 8.240 nan 0.000 0.480 107 H N 1.484 120.481 119.070 -0.121 0.000 2.459 107 H HA 0.603 5.160 4.556 0.000 0.000 0.332 107 H C -0.046 175.063 175.328 -0.365 0.000 1.094 107 H CA -0.920 54.925 56.048 -0.337 0.000 1.224 107 H CB 0.718 30.284 29.762 -0.327 0.000 1.449 107 H HN -0.012 nan 8.280 nan 0.000 0.484 108 R N 3.740 123.577 120.500 -1.105 0.000 2.573 108 R HA 0.585 4.925 4.340 0.000 0.000 0.272 108 R C -1.357 174.351 176.300 -0.986 0.000 1.009 108 R CA -0.763 54.868 56.100 -0.781 0.000 1.059 108 R CB 0.587 30.491 30.300 -0.660 0.000 1.112 108 R HN 0.596 nan 8.270 nan 0.000 0.517 109 L N -0.132 120.746 121.223 -0.575 0.000 2.940 109 L HA 0.494 4.834 4.340 0.000 0.000 0.270 109 L C -1.983 174.685 176.870 -0.337 0.000 1.030 109 L CA -0.963 53.596 54.840 -0.469 0.000 0.928 109 L CB 0.959 42.734 42.059 -0.473 0.000 1.506 109 L HN 0.482 nan 8.230 nan 0.000 0.405 110 L N 1.260 122.302 121.223 -0.302 0.000 2.330 110 L HA 0.763 5.103 4.340 0.000 0.000 0.271 110 L C -1.061 175.687 176.870 -0.205 0.000 1.013 110 L CA -0.843 53.832 54.840 -0.275 0.000 0.816 110 L CB 1.934 43.755 42.059 -0.396 0.000 1.287 110 L HN 0.676 nan 8.230 nan 0.000 0.435 111 L N 2.825 123.961 121.223 -0.145 0.000 2.325 111 L HA 0.668 5.008 4.340 0.000 0.000 0.281 111 L C -0.923 175.920 176.870 -0.044 0.000 1.004 111 L CA -0.287 54.511 54.840 -0.069 0.000 0.823 111 L CB 1.813 43.853 42.059 -0.032 0.000 1.236 111 L HN 0.263 nan 8.230 nan 0.000 0.415 112 V N 3.713 123.639 119.914 0.020 0.000 2.540 112 V HA 0.442 4.562 4.120 0.000 0.000 0.302 112 V C -0.720 175.481 176.094 0.178 0.000 1.035 112 V CA -0.746 61.593 62.300 0.064 0.000 0.873 112 V CB 1.755 33.586 31.823 0.013 0.000 0.992 112 V HN 0.738 nan 8.190 nan 0.000 0.428 113 D N 3.780 124.278 120.400 0.163 0.000 2.467 113 D HA 0.417 5.057 4.640 0.000 0.000 0.220 113 D C -1.112 175.299 176.300 0.186 0.000 1.103 113 D CA 0.009 54.116 54.000 0.179 0.000 0.886 113 D CB 1.610 42.475 40.800 0.108 0.000 1.025 113 D HN 0.321 nan 8.370 nan 0.000 0.514 114 V N 4.383 124.450 119.914 0.255 0.000 2.487 114 V HA 0.189 4.309 4.120 0.000 0.000 0.298 114 V C 0.072 176.295 176.094 0.216 0.000 1.028 114 V CA -0.952 61.445 62.300 0.161 0.000 0.860 114 V CB 1.475 33.329 31.823 0.051 0.000 0.991 114 V HN 0.681 nan 8.190 nan 0.000 0.427 115 E N 3.493 123.760 120.200 0.112 0.000 2.246 115 E HA -0.316 4.034 4.350 0.000 0.000 0.173 115 E C -0.029 176.653 176.600 0.138 0.000 1.532 115 E CA 0.697 57.165 56.400 0.113 0.000 0.672 115 E CB -1.721 28.052 29.700 0.122 0.000 1.078 115 E HN 0.853 nan 8.360 nan 0.000 0.338 116 D N -0.904 119.557 120.400 0.102 0.000 3.068 116 D HA -0.219 4.421 4.640 0.000 0.000 0.219 116 D C 0.004 176.358 176.300 0.090 0.000 1.175 116 D CA 2.053 56.103 54.000 0.083 0.000 0.942 116 D CB -0.479 40.357 40.800 0.060 0.000 1.127 116 D HN 0.801 nan 8.370 nan 0.000 0.404 117 E N -0.453 119.835 120.200 0.146 0.000 2.316 117 E HA 0.528 4.878 4.350 0.000 0.000 0.258 117 E C -0.091 176.589 176.600 0.132 0.000 0.952 117 E CA -0.663 55.786 56.400 0.083 0.000 0.818 117 E CB 1.452 31.160 29.700 0.014 0.000 1.260 117 E HN -0.042 nan 8.360 nan 0.000 0.416 118 Q N 0.799 120.583 119.800 -0.026 0.000 2.331 118 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 118 Q C -1.487 174.473 176.000 -0.068 0.000 1.006 118 Q CA -0.552 55.275 55.803 0.039 0.000 0.818 118 Q CB 1.459 30.184 28.738 -0.022 0.000 1.276 118 Q HN 0.351 nan 8.270 nan 0.000 0.450 119 W N 3.169 124.447 121.300 -0.036 0.000 2.799 119 W HA 0.621 5.281 4.660 0.000 0.000 0.349 119 W C -0.316 176.152 176.519 -0.084 0.000 1.100 119 W CA -0.793 56.523 57.345 -0.049 0.000 1.174 119 W CB 0.987 30.444 29.460 -0.005 0.000 1.427 119 W HN 0.452 nan 8.180 nan 0.000 0.547 120 I N 0.860 121.528 120.570 0.162 0.000 2.410 120 I HA 0.878 5.048 4.170 0.000 0.000 0.286 120 I C -0.353 175.786 176.117 0.038 0.000 1.009 120 I CA -1.069 60.238 61.300 0.012 0.000 1.111 120 I CB 1.344 39.289 38.000 -0.091 0.000 1.262 120 I HN 0.376 nan 8.210 nan 0.000 0.443 121 A N 4.254 127.067 122.820 -0.011 0.000 2.324 121 A HA 0.757 5.077 4.320 0.000 0.000 0.330 121 A C -1.120 176.472 177.584 0.013 0.000 1.165 121 A CA -0.334 51.765 52.037 0.104 0.000 0.813 121 A CB 1.217 20.202 19.000 -0.026 0.000 1.197 121 A HN 0.830 nan 8.150 nan 0.000 0.484 122 D N 0.997 121.516 120.400 0.197 0.000 2.613 122 D HA 0.303 4.943 4.640 0.000 0.000 0.230 122 D C -0.071 176.277 176.300 0.081 0.000 1.365 122 D CA -0.008 54.027 54.000 0.057 0.000 0.976 122 D CB 1.401 42.252 40.800 0.086 0.000 1.415 122 D HN 0.610 nan 8.370 nan 0.000 0.589 123 V N 1.667 121.551 119.914 -0.050 0.000 3.578 123 V HA 0.529 4.649 4.120 0.000 0.000 0.290 123 V C 1.254 177.366 176.094 0.030 0.000 1.376 123 V CA 0.777 63.012 62.300 -0.108 0.000 1.083 123 V CB 0.759 32.322 31.823 -0.434 0.000 0.911 123 V HN 0.507 nan 8.190 nan 0.000 0.433 124 G N -0.866 107.998 108.800 0.108 0.000 3.393 124 G HA2 0.095 4.055 3.960 0.000 0.000 0.255 124 G HA3 0.095 4.055 3.960 0.000 0.000 0.255 124 G C 0.779 175.923 174.900 0.406 0.000 1.097 124 G CA 0.036 45.282 45.100 0.243 0.000 0.780 124 G HN 0.435 nan 8.290 nan 0.000 0.540 125 F N 1.823 121.875 119.950 0.170 0.000 2.748 125 F HA 0.313 4.840 4.527 0.000 0.000 0.299 125 F C 1.719 177.323 175.800 -0.327 0.000 1.154 125 F CA 0.850 58.842 58.000 -0.013 0.000 1.446 125 F CB 0.356 39.297 39.000 -0.097 0.000 1.112 125 F HN 0.340 nan 8.300 nan 0.000 0.584 126 G N 0.120 108.552 108.800 -0.614 0.000 2.496 126 G HA2 -0.290 3.670 3.960 0.000 0.000 0.243 126 G HA3 -0.290 3.670 3.960 0.000 0.000 0.243 126 G C 1.146 175.755 174.900 -0.485 0.000 1.176 126 G CA -0.174 44.148 45.100 -1.296 0.000 0.940 126 G HN 0.682 nan 8.290 nan 0.000 0.573 127 G N -0.459 108.095 108.800 -0.411 0.000 2.732 127 G HA2 -0.174 3.786 3.960 0.000 0.000 0.222 127 G HA3 -0.174 3.786 3.960 0.000 0.000 0.222 127 G C 1.394 176.305 174.900 0.019 0.000 1.203 127 G CA 2.196 47.213 45.100 -0.138 0.000 0.780 127 G HN 1.088 nan 8.290 nan 0.000 0.621 128 Q N 0.950 120.806 119.800 0.093 0.000 2.201 128 Q HA 0.269 4.609 4.340 0.000 0.000 0.217 128 Q C 0.708 176.860 176.000 0.253 0.000 0.860 128 Q CA -0.032 55.870 55.803 0.166 0.000 0.984 128 Q CB 0.253 28.985 28.738 -0.010 0.000 1.095 128 Q HN 0.402 nan 8.270 nan 0.000 0.477 129 T N 0.083 114.785 114.554 0.246 0.000 2.788 129 T HA 0.044 4.394 4.350 0.000 0.000 0.333 129 T C 0.615 175.416 174.700 0.168 0.000 1.090 129 T CA -0.178 62.052 62.100 0.216 0.000 1.094 129 T CB 0.617 69.579 68.868 0.156 0.000 0.999 129 T HN 0.206 nan 8.240 nan 0.000 0.549 130 L N 1.391 122.638 121.223 0.040 0.000 2.476 130 L HA 0.266 4.606 4.340 0.000 0.000 0.255 130 L C 1.499 178.452 176.870 0.139 0.000 1.218 130 L CA -0.222 54.562 54.840 -0.094 0.000 0.819 130 L CB 0.356 42.289 42.059 -0.211 0.000 1.119 130 L HN 0.978 nan 8.230 nan 0.000 0.485 131 T N -2.569 111.980 114.554 -0.008 0.000 3.209 131 T HA 0.618 4.968 4.350 0.000 0.000 0.295 131 T C -0.228 174.286 174.700 -0.309 0.000 0.977 131 T CA -0.056 62.081 62.100 0.062 0.000 0.922 131 T CB 0.510 69.515 68.868 0.228 0.000 1.152 131 T HN 0.666 nan 8.240 nan 0.000 0.527 132 A N 1.341 123.721 122.820 -0.733 0.000 2.582 132 A HA 0.736 5.056 4.320 0.000 0.000 0.297 132 A C -3.299 174.034 177.584 -0.418 0.000 1.059 132 A CA -1.461 50.238 52.037 -0.562 0.000 0.705 132 A CB 0.807 19.728 19.000 -0.131 0.000 1.279 132 A HN 0.041 nan 8.150 nan 0.000 0.404 133 P HA 0.366 nan 4.420 nan 0.000 0.270 133 P C -0.755 176.716 177.300 0.286 0.000 1.221 133 P CA 0.206 63.364 63.100 0.097 0.000 0.788 133 P CB 0.357 32.055 31.700 -0.003 0.000 0.904 134 L N 0.809 122.257 121.223 0.375 0.000 2.371 134 L HA 0.514 4.854 4.340 0.000 0.000 0.262 134 L C 0.472 177.382 176.870 0.067 0.000 1.006 134 L CA -1.062 53.908 54.840 0.218 0.000 0.818 134 L CB 2.214 44.283 42.059 0.017 0.000 1.354 134 L HN 0.264 nan 8.230 nan 0.000 0.415 135 R N 1.086 121.389 120.500 -0.328 0.000 2.459 135 R HA 0.435 4.775 4.340 0.000 0.000 0.281 135 R C -0.565 175.539 176.300 -0.327 0.000 1.050 135 R CA -0.681 55.016 56.100 -0.672 0.000 1.055 135 R CB 1.093 30.942 30.300 -0.752 0.000 1.045 135 R HN 0.448 nan 8.270 nan 0.000 0.495 136 L N 3.804 124.821 121.223 -0.344 0.000 2.462 136 L HA 0.095 4.435 4.340 0.000 0.000 0.283 136 L C -0.302 176.604 176.870 0.060 0.000 1.166 136 L CA 0.640 55.264 54.840 -0.359 0.000 0.964 136 L CB -0.225 41.534 42.059 -0.499 0.000 1.294 136 L HN 0.528 nan 8.230 nan 0.000 0.449 137 Q N 1.880 121.837 119.800 0.261 0.000 2.426 137 Q HA 0.527 4.867 4.340 0.000 0.000 0.278 137 Q C -0.993 175.140 176.000 0.220 0.000 1.007 137 Q CA -0.745 55.218 55.803 0.268 0.000 0.850 137 Q CB 2.484 31.250 28.738 0.046 0.000 1.427 137 Q HN 0.615 nan 8.270 nan 0.000 0.391 138 A N 1.212 124.058 122.820 0.042 0.000 2.287 138 A HA 0.454 4.774 4.320 0.000 0.000 0.273 138 A C 0.347 177.891 177.584 -0.068 0.000 1.091 138 A CA 0.498 52.493 52.037 -0.069 0.000 0.817 138 A CB 0.294 19.173 19.000 -0.201 0.000 1.069 138 A HN 0.954 nan 8.150 nan 0.000 0.492 139 E N -1.097 119.037 120.200 -0.110 0.000 4.931 139 E HA -0.273 4.077 4.350 0.000 0.000 0.176 139 E C 0.242 176.803 176.600 -0.065 0.000 1.336 139 E CA 2.209 58.555 56.400 -0.089 0.000 2.234 139 E CB -1.862 27.820 29.700 -0.031 0.000 1.887 139 E HN 0.674 nan 8.360 nan 0.000 0.354 140 I N 1.799 122.351 120.570 -0.031 0.000 3.311 140 I HA -0.152 4.018 4.170 0.000 0.000 0.304 140 I C 0.608 176.724 176.117 -0.003 0.000 1.245 140 I CA 0.718 62.017 61.300 -0.001 0.000 1.369 140 I CB -0.358 37.637 38.000 -0.008 0.000 1.433 140 I HN 0.308 nan 8.210 nan 0.000 0.525 141 A N 7.974 130.839 122.820 0.075 0.000 2.541 141 A HA 0.120 4.440 4.320 0.000 0.000 0.293 141 A C 0.495 178.164 177.584 0.142 0.000 1.307 141 A CA -0.192 51.938 52.037 0.154 0.000 0.978 141 A CB -0.277 18.969 19.000 0.409 0.000 1.111 141 A HN 0.744 nan 8.150 nan 0.000 0.535 142 Q N 1.048 120.912 119.800 0.106 0.000 2.354 142 Q HA 0.337 4.677 4.340 0.000 0.000 0.244 142 Q C -0.330 175.786 176.000 0.193 0.000 0.969 142 Q CA -0.265 55.614 55.803 0.127 0.000 0.885 142 Q CB 0.736 29.529 28.738 0.092 0.000 1.241 142 Q HN 0.734 nan 8.270 nan 0.000 0.461 143 Q N 0.571 120.471 119.800 0.166 0.000 2.274 143 Q HA 0.465 4.805 4.340 0.000 0.000 0.260 143 Q C -1.297 174.806 176.000 0.171 0.000 0.974 143 Q CA -0.049 55.855 55.803 0.167 0.000 0.876 143 Q CB 2.244 31.052 28.738 0.116 0.000 1.297 143 Q HN 0.548 nan 8.270 nan 0.000 0.446 144 T N 3.524 118.195 114.554 0.194 0.000 2.933 144 T HA 0.385 4.735 4.350 0.000 0.000 0.305 144 T C -2.141 172.649 174.700 0.151 0.000 1.092 144 T CA -1.775 60.435 62.100 0.184 0.000 1.008 144 T CB 1.298 70.326 68.868 0.266 0.000 1.102 144 T HN 0.344 nan 8.240 nan 0.000 0.469 145 P HA -0.134 nan 4.420 nan 0.000 0.219 145 P C 0.195 177.384 177.300 -0.185 0.000 1.147 145 P CA 1.542 64.644 63.100 0.004 0.000 0.821 145 P CB 0.115 31.870 31.700 0.091 0.000 0.771 146 H N -3.442 115.646 119.070 0.029 0.000 2.923 146 H HA 0.542 5.098 4.556 0.000 0.000 0.268 146 H C 0.945 176.276 175.328 0.006 0.000 1.148 146 H CA 0.341 56.374 56.048 -0.026 0.000 1.146 146 H CB 0.671 30.375 29.762 -0.098 0.000 1.607 146 H HN 0.068 nan 8.280 nan 0.000 0.566 147 G N -0.544 108.352 108.800 0.160 0.000 2.320 147 G HA2 0.246 4.206 3.960 0.000 0.000 0.296 147 G HA3 0.246 4.206 3.960 0.000 0.000 0.296 147 G C -1.737 173.208 174.900 0.075 0.000 1.306 147 G CA -0.934 44.192 45.100 0.043 0.000 0.836 147 G HN 0.083 nan 8.290 nan 0.000 0.517 148 E N -0.463 119.686 120.200 -0.084 0.000 2.176 148 E HA 0.656 5.006 4.350 0.000 0.000 0.267 148 E C -1.482 175.146 176.600 0.046 0.000 0.893 148 E CA -0.658 55.794 56.400 0.086 0.000 0.761 148 E CB 1.392 31.154 29.700 0.104 0.000 1.133 148 E HN 0.406 nan 8.360 nan 0.000 0.409 149 Y N 1.892 122.325 120.300 0.222 0.000 2.570 149 Y HA 0.536 5.086 4.550 0.000 0.000 0.345 149 Y C -0.003 175.774 175.900 -0.204 0.000 1.014 149 Y CA -1.030 57.131 58.100 0.102 0.000 1.063 149 Y CB 1.837 40.322 38.460 0.041 0.000 1.272 149 Y HN 0.326 nan 8.280 nan 0.000 0.477 150 R N 2.396 122.669 120.500 -0.378 0.000 2.574 150 R HA 0.571 4.911 4.340 0.000 0.000 0.288 150 R C -2.264 173.821 176.300 -0.359 0.000 1.004 150 R CA -0.635 55.057 56.100 -0.681 0.000 0.895 150 R CB 1.368 30.558 30.300 -1.850 0.000 1.191 150 R HN 0.834 nan 8.270 nan 0.000 0.444 151 L N 4.961 126.082 121.223 -0.170 0.000 2.296 151 L HA 0.415 4.755 4.340 0.000 0.000 0.286 151 L C 0.468 177.317 176.870 -0.035 0.000 1.023 151 L CA -0.775 54.072 54.840 0.011 0.000 0.812 151 L CB 1.688 43.896 42.059 0.248 0.000 1.223 151 L HN 0.581 nan 8.230 nan 0.000 0.421 152 M N 2.415 121.975 119.600 -0.067 0.000 2.114 152 M HA 0.165 4.645 4.480 0.000 0.000 0.280 152 M C 0.050 176.176 176.300 -0.291 0.000 1.209 152 M CA 0.413 55.622 55.300 -0.153 0.000 1.044 152 M CB 0.665 33.192 32.600 -0.121 0.000 1.404 152 M HN 0.465 nan 8.290 nan 0.000 0.499 153 Q N 0.760 120.323 119.800 -0.396 0.000 2.563 153 Q HA 0.250 4.590 4.340 0.000 0.000 0.367 153 Q C -1.507 174.226 176.000 -0.446 0.000 0.845 153 Q CA 0.188 55.590 55.803 -0.668 0.000 1.077 153 Q CB 0.131 28.463 28.738 -0.677 0.000 1.409 153 Q HN 0.702 nan 8.270 nan 0.000 0.396 154 E N 0.817 120.824 120.200 -0.322 0.000 1.858 154 E HA 0.349 4.699 4.350 0.000 0.000 0.278 154 E C 0.473 176.953 176.600 -0.201 0.000 1.172 154 E CA 0.458 56.732 56.400 -0.210 0.000 1.127 154 E CB -0.173 29.446 29.700 -0.134 0.000 1.084 154 E HN 0.754 nan 8.360 nan 0.000 0.455 155 G N 1.706 110.376 108.800 -0.218 0.000 2.662 155 G HA2 -0.351 3.609 3.960 0.000 0.000 0.236 155 G HA3 -0.351 3.609 3.960 0.000 0.000 0.236 155 G C 0.919 175.693 174.900 -0.210 0.000 1.212 155 G CA 0.066 45.064 45.100 -0.170 0.000 0.968 155 G HN 0.480 nan 8.290 nan 0.000 0.576 156 S N -0.295 115.321 115.700 -0.140 0.000 2.441 156 S HA 0.291 4.761 4.470 0.000 0.000 0.224 156 S C 1.540 176.095 174.600 -0.075 0.000 1.043 156 S CA 1.701 59.847 58.200 -0.090 0.000 0.948 156 S CB -0.635 62.549 63.200 -0.027 0.000 0.810 156 S HN 2.227 nan 8.310 nan 0.000 0.504 157 T N 0.106 114.611 114.554 -0.082 0.000 2.926 157 T HA 0.368 4.718 4.350 0.000 0.000 0.307 157 T C -0.720 173.904 174.700 -0.127 0.000 1.059 157 T CA -0.518 61.556 62.100 -0.043 0.000 1.122 157 T CB 0.100 68.946 68.868 -0.035 0.000 0.972 157 T HN 0.478 nan 8.240 nan 0.000 0.545 158 W N 1.154 122.178 121.300 -0.460 0.000 2.736 158 W HA 0.750 5.410 4.660 0.000 0.000 0.355 158 W C -0.347 176.014 176.519 -0.263 0.000 1.102 158 W CA -1.287 55.797 57.345 -0.436 0.000 1.164 158 W CB 1.246 30.289 29.460 -0.695 0.000 1.422 158 W HN 0.645 nan 8.180 nan 0.000 0.572 159 I N 2.282 122.924 120.570 0.119 0.000 2.689 159 I HA 0.423 4.593 4.170 0.000 0.000 0.299 159 I C -1.147 175.008 176.117 0.063 0.000 1.059 159 I CA -1.329 60.024 61.300 0.088 0.000 1.055 159 I CB 1.882 39.891 38.000 0.014 0.000 1.243 159 I HN 0.086 nan 8.210 nan 0.000 0.425 160 L N 5.075 126.250 121.223 -0.080 0.000 2.329 160 L HA 0.544 4.884 4.340 0.000 0.000 0.279 160 L C -0.853 175.928 176.870 -0.148 0.000 1.014 160 L CA 0.295 55.016 54.840 -0.198 0.000 0.814 160 L CB 1.383 43.069 42.059 -0.622 0.000 1.257 160 L HN 0.639 nan 8.230 nan 0.000 0.424 161 Q N 4.071 123.862 119.800 -0.014 0.000 2.544 161 Q HA 0.691 5.031 4.340 0.000 0.000 0.291 161 Q C -1.666 174.569 176.000 0.392 0.000 1.068 161 Q CA -0.754 55.147 55.803 0.164 0.000 0.785 161 Q CB 2.748 31.545 28.738 0.098 0.000 1.481 161 Q HN 0.547 nan 8.270 nan 0.000 0.430 162 F N -2.114 117.909 119.950 0.122 0.000 2.665 162 F HA 0.591 5.118 4.527 0.000 0.000 0.308 162 F C -1.199 174.682 175.800 0.135 0.000 1.112 162 F CA -1.484 56.486 58.000 -0.050 0.000 0.972 162 F CB 0.917 39.569 39.000 -0.580 0.000 1.295 162 F HN 0.302 nan 8.300 nan 0.000 0.440 163 R N 1.911 122.280 120.500 -0.219 0.000 2.679 163 R HA 0.266 4.606 4.340 0.000 0.000 0.268 163 R C -1.020 174.799 176.300 -0.802 0.000 1.044 163 R CA 0.225 55.997 56.100 -0.547 0.000 1.105 163 R CB -0.198 29.792 30.300 -0.517 0.000 0.989 163 R HN 0.897 nan 8.270 nan 0.000 0.447 164 H N 2.743 121.309 119.070 -0.840 0.000 3.298 164 H HA 0.093 4.649 4.556 0.000 0.000 0.328 164 H C -0.784 174.121 175.328 -0.704 0.000 1.278 164 H CA -0.350 55.197 56.048 -0.834 0.000 1.609 164 H CB -0.163 29.076 29.762 -0.872 0.000 2.082 164 H HN 0.761 nan 8.280 nan 0.000 0.465 165 H N 3.735 122.703 119.070 -0.171 0.000 2.886 165 H HA -0.129 4.427 4.556 0.000 0.000 0.294 165 H C 0.171 175.447 175.328 -0.086 0.000 1.246 165 H CA 1.036 57.053 56.048 -0.051 0.000 1.142 165 H CB -0.941 28.904 29.762 0.138 0.000 1.358 165 H HN 0.779 nan 8.280 nan 0.000 0.406 166 E N -1.378 118.726 120.200 -0.161 0.000 3.070 166 E HA -0.220 4.130 4.350 0.000 0.000 0.285 166 E C 0.325 176.817 176.600 -0.180 0.000 0.972 166 E CA 1.515 57.803 56.400 -0.187 0.000 0.915 166 E CB -2.198 27.456 29.700 -0.077 0.000 1.466 166 E HN 0.966 nan 8.360 nan 0.000 0.432 167 H N -2.805 116.123 119.070 -0.236 0.000 2.856 167 H HA 0.374 4.930 4.556 0.000 0.000 0.355 167 H C -0.498 174.732 175.328 -0.164 0.000 1.079 167 H CA -1.003 54.921 56.048 -0.206 0.000 1.240 167 H CB 0.303 30.032 29.762 -0.055 0.000 1.701 167 H HN 0.019 nan 8.280 nan 0.000 0.527 168 W N 2.350 123.689 121.300 0.065 0.000 2.257 168 W HA 0.100 4.760 4.660 0.000 0.000 0.337 168 W C 0.635 177.233 176.519 0.132 0.000 1.321 168 W CA 0.081 57.447 57.345 0.036 0.000 1.267 168 W CB 0.668 30.169 29.460 0.067 0.000 1.187 168 W HN 0.425 nan 8.180 nan 0.000 0.565 169 Q N 2.319 122.392 119.800 0.453 0.000 2.321 169 Q HA 0.276 4.616 4.340 0.000 0.000 0.270 169 Q C -0.818 175.446 176.000 0.440 0.000 1.032 169 Q CA -0.521 55.546 55.803 0.440 0.000 0.784 169 Q CB 2.146 31.129 28.738 0.408 0.000 1.264 169 Q HN 0.350 nan 8.270 nan 0.000 0.448 170 S N 3.844 119.702 115.700 0.263 0.000 2.505 170 S HA 0.262 4.732 4.470 0.000 0.000 0.276 170 S C 1.134 175.760 174.600 0.043 0.000 1.274 170 S CA -0.010 58.258 58.200 0.113 0.000 1.053 170 S CB 0.557 63.790 63.200 0.055 0.000 0.919 170 S HN 0.651 nan 8.310 nan 0.000 0.490 171 M N 2.296 121.814 119.600 -0.138 0.000 2.556 171 M HA 0.204 4.684 4.480 0.000 0.000 0.259 171 M C -0.684 175.564 176.300 -0.086 0.000 1.175 171 M CA 0.772 55.921 55.300 -0.252 0.000 1.202 171 M CB 0.342 32.543 32.600 -0.666 0.000 1.298 171 M HN 0.823 nan 8.290 nan 0.000 0.492 172 Y N -2.111 118.124 120.300 -0.109 0.000 2.573 172 Y HA 0.506 5.056 4.550 0.000 0.000 0.328 172 Y C -0.958 175.001 175.900 0.098 0.000 1.170 172 Y CA -2.833 55.260 58.100 -0.012 0.000 1.078 172 Y CB -0.053 38.369 38.460 -0.064 0.000 1.341 172 Y HN 0.212 nan 8.280 nan 0.000 0.459 173 C N 1.844 121.384 119.300 0.401 0.000 2.335 173 C HA 1.000 5.460 4.460 0.000 0.000 0.363 173 C C -0.478 174.840 174.990 0.545 0.000 1.198 173 C CA -1.004 58.241 59.018 0.379 0.000 2.279 173 C CB 0.415 28.262 27.740 0.179 0.000 2.334 173 C HN 1.356 nan 8.230 nan 0.000 0.559 174 F N -0.285 119.787 119.950 0.203 0.000 2.765 174 F HA 0.600 5.127 4.527 0.000 0.000 0.313 174 F C -1.374 174.524 175.800 0.164 0.000 1.136 174 F CA -0.709 57.386 58.000 0.158 0.000 0.952 174 F CB 0.546 39.644 39.000 0.163 0.000 1.268 174 F HN 0.848 nan 8.300 nan 0.000 0.441 175 D N 1.947 122.419 120.400 0.121 0.000 2.654 175 D HA 0.362 5.002 4.640 0.000 0.000 0.255 175 D C -0.487 175.887 176.300 0.123 0.000 1.101 175 D CA -0.589 53.422 54.000 0.019 0.000 1.116 175 D CB 2.088 42.922 40.800 0.056 0.000 1.348 175 D HN 0.592 nan 8.370 nan 0.000 0.609 176 L N 0.562 121.831 121.223 0.077 0.000 2.688 176 L HA 0.270 4.610 4.340 0.000 0.000 0.234 176 L C 1.177 178.086 176.870 0.066 0.000 1.192 176 L CA 0.060 54.951 54.840 0.084 0.000 0.984 176 L CB -0.181 41.910 42.059 0.053 0.000 1.232 176 L HN 0.529 nan 8.230 nan 0.000 0.465 177 G N -0.550 108.289 108.800 0.064 0.000 2.441 177 G HA2 0.336 4.296 3.960 0.000 0.000 0.243 177 G HA3 0.336 4.296 3.960 0.000 0.000 0.243 177 G C 0.094 175.008 174.900 0.023 0.000 1.281 177 G CA -0.410 44.711 45.100 0.035 0.000 0.854 177 G HN -0.050 nan 8.290 nan 0.000 0.560 178 V N 2.401 122.319 119.914 0.005 0.000 2.999 178 V HA 0.115 4.235 4.120 0.000 0.000 0.307 178 V C 0.172 176.246 176.094 -0.032 0.000 1.084 178 V CA 0.052 62.347 62.300 -0.009 0.000 1.155 178 V CB 1.138 32.952 31.823 -0.015 0.000 0.975 178 V HN 0.712 nan 8.190 nan 0.000 0.490 179 Q N 2.134 121.903 119.800 -0.052 0.000 2.484 179 Q HA 0.575 4.915 4.340 0.000 0.000 0.285 179 Q C -1.153 174.756 176.000 -0.151 0.000 1.097 179 Q CA -0.818 54.907 55.803 -0.130 0.000 0.802 179 Q CB 2.479 31.107 28.738 -0.183 0.000 1.444 179 Q HN 0.670 nan 8.270 nan 0.000 0.429 180 Q N 0.727 120.392 119.800 -0.225 0.000 2.387 180 Q HA 0.294 4.634 4.340 0.000 0.000 0.273 180 Q C 0.711 176.583 176.000 -0.214 0.000 1.089 180 Q CA -0.843 54.863 55.803 -0.162 0.000 0.824 180 Q CB 1.611 30.279 28.738 -0.116 0.000 1.367 180 Q HN 0.500 nan 8.270 nan 0.000 0.443 181 Q N 0.758 120.512 119.800 -0.077 0.000 2.118 181 Q HA -0.204 4.136 4.340 0.000 0.000 0.211 181 Q C 1.769 177.732 176.000 -0.062 0.000 0.998 181 Q CA 2.574 58.378 55.803 0.002 0.000 0.872 181 Q CB -0.206 28.537 28.738 0.008 0.000 0.925 181 Q HN 0.845 nan 8.270 nan 0.000 0.414 182 S N 0.675 116.319 115.700 -0.093 0.000 2.383 182 S HA -0.161 4.309 4.470 0.000 0.000 0.229 182 S C 1.426 175.944 174.600 -0.136 0.000 1.030 182 S CA 1.381 59.522 58.200 -0.099 0.000 1.002 182 S CB -0.269 62.877 63.200 -0.090 0.000 0.829 182 S HN 0.276 nan 8.310 nan 0.000 0.467 183 D N 1.397 121.671 120.400 -0.209 0.000 2.218 183 D HA -0.095 4.545 4.640 0.000 0.000 0.204 183 D C 1.712 177.874 176.300 -0.231 0.000 0.976 183 D CA 1.355 55.214 54.000 -0.235 0.000 0.853 183 D CB -0.371 40.254 40.800 -0.293 0.000 0.939 183 D HN 0.684 nan 8.370 nan 0.000 0.481 184 H N -0.377 118.637 119.070 -0.092 0.000 2.403 184 H HA 0.004 4.560 4.556 0.000 0.000 0.298 184 H C 2.320 177.377 175.328 -0.451 0.000 1.059 184 H CA 0.384 56.312 56.048 -0.201 0.000 1.363 184 H CB 0.311 30.047 29.762 -0.043 0.000 1.410 184 H HN -0.079 nan 8.280 nan 0.000 0.528 185 V N 1.023 120.859 119.914 -0.131 0.000 2.332 185 V HA -0.336 3.784 4.120 0.000 0.000 0.248 185 V C 2.424 178.442 176.094 -0.125 0.000 1.055 185 V CA 2.055 64.270 62.300 -0.142 0.000 1.038 185 V CB -0.500 31.274 31.823 -0.081 0.000 0.651 185 V HN 0.456 nan 8.190 nan 0.000 0.450 186 M N 0.698 120.242 119.600 -0.094 0.000 2.117 186 M HA -0.084 4.396 4.480 0.000 0.000 0.262 186 M C 2.089 178.406 176.300 0.029 0.000 1.065 186 M CA 2.226 57.534 55.300 0.013 0.000 1.114 186 M CB -0.581 32.012 32.600 -0.011 0.000 1.361 186 M HN 0.397 nan 8.290 nan 0.000 0.408 187 G N 0.481 109.188 108.800 -0.156 0.000 2.440 187 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 187 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 187 G C 1.359 176.038 174.900 -0.367 0.000 1.154 187 G CA 1.178 46.191 45.100 -0.145 0.000 0.767 187 G HN 0.619 nan 8.290 nan 0.000 0.552 188 N N -0.195 117.940 118.700 -0.941 0.000 2.142 188 N HA -0.135 4.605 4.740 0.000 0.000 0.186 188 N C 2.045 177.563 175.510 0.013 0.000 1.023 188 N CA 1.062 53.801 53.050 -0.519 0.000 0.852 188 N CB -0.243 37.988 38.487 -0.427 0.000 0.998 188 N HN 0.245 nan 8.380 nan 0.000 0.424 189 F N 1.854 121.787 119.950 -0.028 0.000 2.126 189 F HA -0.187 4.340 4.527 0.000 0.000 0.299 189 F C 2.334 178.277 175.800 0.237 0.000 1.096 189 F CA 1.449 59.536 58.000 0.145 0.000 1.255 189 F CB -0.698 38.355 39.000 0.088 0.000 0.997 189 F HN 0.230 nan 8.300 nan 0.000 0.479 190 W N 0.897 122.205 121.300 0.013 0.000 2.353 190 W HA -0.237 4.423 4.660 0.000 0.000 0.319 190 W C 2.368 178.906 176.519 0.032 0.000 1.207 190 W CA 2.179 59.514 57.345 -0.016 0.000 1.291 190 W CB -0.924 28.537 29.460 0.001 0.000 1.159 190 W HN -0.012 nan 8.180 nan 0.000 0.478 191 S N 0.928 116.749 115.700 0.201 0.000 2.387 191 S HA -0.185 4.285 4.470 0.000 0.000 0.230 191 S C 1.950 176.542 174.600 -0.013 0.000 1.035 191 S CA 1.885 60.162 58.200 0.129 0.000 1.014 191 S CB -0.682 62.573 63.200 0.092 0.000 0.836 191 S HN 0.407 nan 8.310 nan 0.000 0.466 192 A N 0.038 122.800 122.820 -0.095 0.000 2.081 192 A HA 0.061 4.381 4.320 0.000 0.000 0.214 192 A C 1.606 178.859 177.584 -0.551 0.000 1.158 192 A CA 0.605 52.468 52.037 -0.291 0.000 0.724 192 A CB -0.199 18.603 19.000 -0.329 0.000 0.826 192 A HN 0.552 nan 8.150 nan 0.000 0.463 193 H N -4.272 114.579 119.070 -0.365 0.000 3.255 193 H HA 0.030 4.586 4.556 0.000 0.000 0.256 193 H C -0.407 174.692 175.328 -0.382 0.000 1.049 193 H CA -0.523 55.261 56.048 -0.439 0.000 1.202 193 H CB 0.004 29.314 29.762 -0.753 0.000 1.497 193 H HN 0.567 nan 8.280 nan 0.000 0.503 194 W N 5.485 126.435 121.300 -0.584 0.000 2.565 194 W HA 0.129 4.789 4.660 0.000 0.000 0.325 194 W C -1.663 174.611 176.519 -0.407 0.000 1.408 194 W CA -2.244 54.695 57.345 -0.676 0.000 1.350 194 W CB 0.498 29.075 29.460 -1.472 0.000 1.426 194 W HN 0.012 nan 8.180 nan 0.000 0.538 195 P HA -0.355 nan 4.420 nan 0.000 0.222 195 P C 1.165 178.226 177.300 -0.399 0.000 1.155 195 P CA 2.300 65.119 63.100 -0.470 0.000 0.890 195 P CB 0.253 31.666 31.700 -0.479 0.000 0.790 196 Q N -1.110 118.195 119.800 -0.825 0.000 2.403 196 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 196 Q C 0.690 176.682 176.000 -0.014 0.000 0.932 196 Q CA 0.236 55.757 55.803 -0.470 0.000 0.945 196 Q CB -0.407 27.881 28.738 -0.749 0.000 1.045 196 Q HN 0.178 nan 8.270 nan 0.000 0.511 197 S N 1.963 117.700 115.700 0.063 0.000 2.537 197 S HA -0.032 4.438 4.470 0.000 0.000 0.286 197 S C 1.437 176.124 174.600 0.146 0.000 1.299 197 S CA -0.371 57.949 58.200 0.200 0.000 1.067 197 S CB 0.374 63.631 63.200 0.094 0.000 0.864 197 S HN 0.490 nan 8.310 nan 0.000 0.494 198 H N 4.848 123.966 119.070 0.080 0.000 2.421 198 H HA -0.128 4.428 4.556 0.000 0.000 0.298 198 H C 1.225 176.412 175.328 -0.235 0.000 1.087 198 H CA 1.593 57.565 56.048 -0.127 0.000 1.330 198 H CB -0.673 28.950 29.762 -0.232 0.000 1.388 198 H HN 0.750 nan 8.280 nan 0.000 0.526 199 F N 1.755 121.358 119.950 -0.578 0.000 2.481 199 F HA -0.055 4.472 4.527 0.000 0.000 0.297 199 F C 2.194 177.865 175.800 -0.214 0.000 1.095 199 F CA 1.038 58.868 58.000 -0.283 0.000 1.465 199 F CB -0.175 38.718 39.000 -0.179 0.000 1.098 199 F HN 0.161 nan 8.300 nan 0.000 0.585 200 R N -1.296 119.096 120.500 -0.181 0.000 2.397 200 R HA 0.121 4.461 4.340 0.000 0.000 0.241 200 R C 0.572 176.539 176.300 -0.554 0.000 0.914 200 R CA 0.144 56.030 56.100 -0.357 0.000 1.071 200 R CB 0.014 30.006 30.300 -0.515 0.000 1.116 200 R HN 0.372 nan 8.270 nan 0.000 0.524 201 H N -0.025 118.909 119.070 -0.226 0.000 2.784 201 H HA 0.185 4.741 4.556 0.000 0.000 0.273 201 H C -0.303 174.608 175.328 -0.694 0.000 1.112 201 H CA 0.200 56.010 56.048 -0.396 0.000 1.162 201 H CB 0.522 30.023 29.762 -0.435 0.000 1.586 201 H HN 0.359 nan 8.280 nan 0.000 0.548 202 H N -1.954 117.021 119.070 -0.159 0.000 3.081 202 H HA 0.117 4.673 4.556 0.000 0.000 0.322 202 H C -1.561 173.831 175.328 0.106 0.000 1.266 202 H CA -1.096 54.856 56.048 -0.161 0.000 1.279 202 H CB 0.963 30.593 29.762 -0.219 0.000 1.954 202 H HN -0.075 nan 8.280 nan 0.000 0.530 203 L N 2.564 123.982 121.223 0.326 0.000 2.416 203 L HA 0.337 4.677 4.340 0.000 0.000 0.272 203 L C -1.010 175.914 176.870 0.090 0.000 1.161 203 L CA 0.102 55.039 54.840 0.162 0.000 0.845 203 L CB 0.317 42.420 42.059 0.073 0.000 1.119 203 L HN 0.558 nan 8.230 nan 0.000 0.464 204 L N 6.737 128.024 121.223 0.106 0.000 2.406 204 L HA 0.550 4.890 4.340 0.000 0.000 0.272 204 L C -0.565 176.378 176.870 0.123 0.000 0.980 204 L CA -0.276 54.644 54.840 0.133 0.000 0.831 204 L CB 1.772 44.016 42.059 0.309 0.000 1.253 204 L HN 0.702 nan 8.230 nan 0.000 0.406 205 M N 3.411 123.038 119.600 0.045 0.000 2.518 205 M HA 0.658 5.138 4.480 0.000 0.000 0.300 205 M C -1.594 174.751 176.300 0.074 0.000 1.175 205 M CA -0.341 54.907 55.300 -0.088 0.000 0.890 205 M CB 2.795 35.013 32.600 -0.636 0.000 1.710 205 M HN 0.692 nan 8.290 nan 0.000 0.453 206 C N 3.669 123.105 119.300 0.227 0.000 2.989 206 C HA 0.704 5.164 4.460 0.000 0.000 0.397 206 C C -1.703 173.526 174.990 0.398 0.000 1.022 206 C CA -0.542 58.692 59.018 0.360 0.000 1.232 206 C CB 1.660 29.503 27.740 0.171 0.000 1.638 206 C HN 1.066 nan 8.230 nan 0.000 0.534 207 R N 4.075 124.878 120.500 0.505 0.000 2.744 207 R HA 0.589 4.929 4.340 0.000 0.000 0.279 207 R C -1.185 175.347 176.300 0.386 0.000 0.977 207 R CA -0.458 55.870 56.100 0.380 0.000 0.906 207 R CB 1.576 32.139 30.300 0.438 0.000 1.197 207 R HN 0.967 nan 8.270 nan 0.000 0.463 208 H N 2.808 121.951 119.070 0.122 0.000 2.479 208 H HA 0.423 4.979 4.556 0.000 0.000 0.335 208 H C -0.472 174.938 175.328 0.137 0.000 1.142 208 H CA -0.862 55.232 56.048 0.077 0.000 1.234 208 H CB 1.870 31.597 29.762 -0.059 0.000 1.503 208 H HN 0.217 nan 8.280 nan 0.000 0.510 209 L N 2.905 124.300 121.223 0.287 0.000 2.333 209 L HA 0.251 4.591 4.340 0.000 0.000 0.269 209 L C -1.613 175.404 176.870 0.244 0.000 1.010 209 L CA -2.075 52.901 54.840 0.228 0.000 0.818 209 L CB 1.862 44.033 42.059 0.186 0.000 1.306 209 L HN 0.444 nan 8.230 nan 0.000 0.430 210 P HA -0.193 nan 4.420 nan 0.000 0.214 210 P C -0.281 177.064 177.300 0.075 0.000 1.172 210 P CA 1.388 64.565 63.100 0.129 0.000 0.925 210 P CB 0.145 31.902 31.700 0.094 0.000 0.793 211 D N -0.929 119.515 120.400 0.073 0.000 2.522 211 D HA 0.216 4.856 4.640 0.000 0.000 0.218 211 D C 1.186 177.437 176.300 -0.082 0.000 1.149 211 D CA 0.380 54.394 54.000 0.024 0.000 0.981 211 D CB -0.627 40.255 40.800 0.137 0.000 1.041 211 D HN 0.176 nan 8.370 nan 0.000 0.518 212 G N 2.223 110.813 108.800 -0.351 0.000 2.280 212 G HA2 -0.252 3.708 3.960 0.000 0.000 0.282 212 G HA3 -0.252 3.708 3.960 0.000 0.000 0.282 212 G C 0.780 175.542 174.900 -0.230 0.000 1.000 212 G CA 0.419 45.156 45.100 -0.605 0.000 0.751 212 G HN 0.614 nan 8.290 nan 0.000 0.515 213 G N -0.736 108.084 108.800 0.033 0.000 2.462 213 G HA2 0.796 4.756 3.960 0.000 0.000 0.319 213 G HA3 0.796 4.756 3.960 0.000 0.000 0.319 213 G C -0.270 174.751 174.900 0.201 0.000 1.171 213 G CA -0.084 45.124 45.100 0.180 0.000 0.920 213 G HN 1.092 nan 8.290 nan 0.000 0.499 214 K N -0.480 120.036 120.400 0.192 0.000 2.597 214 K HA 0.562 4.882 4.320 0.000 0.000 0.282 214 K C -1.673 175.061 176.600 0.224 0.000 0.975 214 K CA -0.944 55.437 56.287 0.158 0.000 0.867 214 K CB 1.241 33.727 32.500 -0.024 0.000 1.465 214 K HN 0.370 nan 8.250 nan 0.000 0.417 215 L N 0.674 122.039 121.223 0.237 0.000 2.322 215 L HA 0.639 4.979 4.340 0.000 0.000 0.269 215 L C -0.567 176.516 176.870 0.354 0.000 1.012 215 L CA -1.044 53.926 54.840 0.216 0.000 0.815 215 L CB 2.318 44.446 42.059 0.115 0.000 1.295 215 L HN 0.810 nan 8.230 nan 0.000 0.438 216 T N 2.362 117.107 114.554 0.319 0.000 3.335 216 T HA 0.415 4.765 4.350 0.000 0.000 0.321 216 T C -1.352 173.577 174.700 0.382 0.000 0.960 216 T CA -0.327 61.980 62.100 0.344 0.000 1.034 216 T CB 1.397 70.425 68.868 0.267 0.000 1.040 216 T HN 0.244 nan 8.240 nan 0.000 0.454 217 L N 3.495 124.953 121.223 0.393 0.000 2.334 217 L HA 0.902 5.242 4.340 0.000 0.000 0.273 217 L C -0.553 176.413 176.870 0.161 0.000 1.013 217 L CA 0.082 55.133 54.840 0.352 0.000 0.816 217 L CB 2.122 44.355 42.059 0.290 0.000 1.278 217 L HN 0.603 nan 8.230 nan 0.000 0.431 218 T N 3.879 118.524 114.554 0.152 0.000 3.223 218 T HA 0.426 4.776 4.350 0.000 0.000 0.334 218 T C -0.202 174.536 174.700 0.064 0.000 0.940 218 T CA -0.337 61.773 62.100 0.017 0.000 1.272 218 T CB 0.131 68.966 68.868 -0.054 0.000 0.982 218 T HN 0.826 nan 8.240 nan 0.000 0.512 219 N N 0.944 119.659 118.700 0.025 0.000 1.404 219 N HA -0.208 4.532 4.740 0.000 0.000 0.158 219 N C 0.115 175.598 175.510 -0.045 0.000 0.802 219 N CA 1.662 54.667 53.050 -0.074 0.000 1.056 219 N CB -1.040 37.433 38.487 -0.024 0.000 1.314 219 N HN 0.460 nan 8.380 nan 0.000 0.482 220 F N -0.029 120.053 119.950 0.220 0.000 2.765 220 F HA 0.189 4.716 4.527 0.000 0.000 0.302 220 F C 1.066 177.013 175.800 0.246 0.000 1.111 220 F CA 0.240 58.365 58.000 0.208 0.000 1.359 220 F CB -0.243 38.855 39.000 0.163 0.000 1.097 220 F HN 0.325 nan 8.300 nan 0.000 0.577 221 H N 0.920 120.178 119.070 0.313 0.000 2.911 221 H HA 0.097 4.653 4.556 0.000 0.000 0.273 221 H C -0.767 174.743 175.328 0.303 0.000 1.157 221 H CA -0.358 55.847 56.048 0.262 0.000 1.402 221 H CB -0.041 29.823 29.762 0.170 0.000 1.463 221 H HN 0.030 nan 8.280 nan 0.000 0.475 222 F N 3.586 123.685 119.950 0.249 0.000 2.397 222 F HA 0.382 4.909 4.527 0.000 0.000 0.331 222 F C -0.507 175.445 175.800 0.253 0.000 1.090 222 F CA -0.191 57.977 58.000 0.280 0.000 1.065 222 F CB 1.455 40.590 39.000 0.224 0.000 1.184 222 F HN 0.325 nan 8.300 nan 0.000 0.499 223 T N 5.657 119.762 114.554 -0.748 0.000 3.041 223 T HA 0.356 4.706 4.350 0.000 0.000 0.321 223 T C -1.255 173.089 174.700 -0.594 0.000 1.184 223 T CA -0.760 61.061 62.100 -0.465 0.000 1.050 223 T CB 1.729 70.572 68.868 -0.042 0.000 1.159 223 T HN 0.720 nan 8.240 nan 0.000 0.469 224 R N 1.582 121.832 120.500 -0.417 0.000 2.589 224 R HA 0.690 5.030 4.340 0.000 0.000 0.293 224 R C -1.588 174.643 176.300 -0.115 0.000 0.963 224 R CA -0.605 55.408 56.100 -0.145 0.000 0.905 224 R CB 0.946 31.222 30.300 -0.039 0.000 1.144 224 R HN 0.606 nan 8.270 nan 0.000 0.459 225 Y N 1.696 122.006 120.300 0.017 0.000 2.477 225 Y HA 0.376 4.926 4.550 0.000 0.000 0.347 225 Y C -0.293 175.684 175.900 0.127 0.000 0.981 225 Y CA -0.761 57.374 58.100 0.059 0.000 1.033 225 Y CB 1.801 40.276 38.460 0.025 0.000 1.245 225 Y HN 0.496 nan 8.280 nan 0.000 0.455 226 H N 2.821 121.990 119.070 0.164 0.000 2.667 226 H HA 0.227 4.784 4.556 0.000 0.000 0.353 226 H C -0.627 174.758 175.328 0.096 0.000 1.072 226 H CA -0.616 55.496 56.048 0.106 0.000 1.214 226 H CB 1.367 31.175 29.762 0.077 0.000 1.600 226 H HN 0.872 nan 8.280 nan 0.000 0.527 227 Q N 2.827 122.261 119.800 -0.610 0.000 2.411 227 Q HA -0.231 4.109 4.340 0.000 0.000 0.305 227 Q C 0.727 176.541 176.000 -0.310 0.000 1.273 227 Q CA 0.969 56.497 55.803 -0.459 0.000 0.895 227 Q CB -1.341 27.113 28.738 -0.474 0.000 1.198 227 Q HN 1.117 nan 8.270 nan 0.000 0.470 228 G N -0.195 108.474 108.800 -0.218 0.000 2.176 228 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 228 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 228 G C -0.377 174.303 174.900 -0.366 0.000 1.024 228 G CA 0.323 45.271 45.100 -0.253 0.000 0.755 228 G HN 0.564 nan 8.290 nan 0.000 0.507 229 H N -0.845 118.294 119.070 0.115 0.000 2.717 229 H HA 0.621 5.177 4.556 0.000 0.000 0.366 229 H C 0.387 175.693 175.328 -0.037 0.000 1.132 229 H CA -0.201 55.880 56.048 0.055 0.000 1.180 229 H CB 1.848 31.616 29.762 0.010 0.000 1.678 229 H HN 0.507 nan 8.280 nan 0.000 0.537 230 A N 3.504 126.299 122.820 -0.043 0.000 2.785 230 A HA 0.280 4.600 4.320 0.000 0.000 0.294 230 A C 0.095 177.574 177.584 -0.175 0.000 1.597 230 A CA -0.307 51.516 52.037 -0.356 0.000 1.283 230 A CB -1.013 17.813 19.000 -0.290 0.000 1.088 230 A HN 0.323 nan 8.150 nan 0.000 0.568 231 V N 3.887 123.715 119.914 -0.143 0.000 2.334 231 V HA 0.359 4.479 4.120 0.000 0.000 0.267 231 V C 0.261 176.311 176.094 -0.074 0.000 1.040 231 V CA -0.105 62.163 62.300 -0.054 0.000 0.866 231 V CB -0.162 31.671 31.823 0.017 0.000 1.019 231 V HN 1.081 nan 8.190 nan 0.000 0.468 232 E N 4.530 124.697 120.200 -0.056 0.000 7.553 232 E HA -0.155 4.195 4.350 0.000 0.000 0.426 232 E C -1.123 175.439 176.600 -0.064 0.000 0.455 232 E CA 0.051 56.433 56.400 -0.030 0.000 0.852 232 E CB -0.056 29.652 29.700 0.014 0.000 0.955 232 E HN 0.822 nan 8.360 nan 0.000 0.262 233 Q N 2.703 122.488 119.800 -0.026 0.000 2.444 233 Q HA 0.394 4.734 4.340 0.000 0.000 0.251 233 Q C -0.969 175.013 176.000 -0.030 0.000 0.939 233 Q CA -0.634 55.146 55.803 -0.038 0.000 0.740 233 Q CB 2.191 30.922 28.738 -0.012 0.000 1.308 233 Q HN 0.309 nan 8.270 nan 0.000 0.461 234 V N 2.297 122.255 119.914 0.072 0.000 2.539 234 V HA 0.288 4.408 4.120 0.000 0.000 0.292 234 V C 0.215 176.323 176.094 0.024 0.000 1.045 234 V CA -0.677 61.675 62.300 0.086 0.000 0.945 234 V CB 1.741 33.687 31.823 0.205 0.000 0.993 234 V HN 0.671 nan 8.190 nan 0.000 0.464 235 N N 3.777 122.465 118.700 -0.020 0.000 2.816 235 N HA 0.173 4.913 4.740 0.000 0.000 0.236 235 N C -0.517 175.017 175.510 0.039 0.000 1.076 235 N CA -0.321 52.723 53.050 -0.011 0.000 0.902 235 N CB 1.268 39.725 38.487 -0.051 0.000 1.149 235 N HN 0.439 nan 8.380 nan 0.000 0.506 236 V N 4.951 124.932 119.914 0.111 0.000 2.726 236 V HA -0.039 4.081 4.120 0.000 0.000 0.304 236 V C -0.843 175.147 176.094 -0.174 0.000 1.115 236 V CA -0.201 62.123 62.300 0.039 0.000 1.264 236 V CB 0.567 32.496 31.823 0.176 0.000 0.867 236 V HN 0.617 nan 8.190 nan 0.000 0.498 237 P HA 0.098 nan 4.420 nan 0.000 0.251 237 P C -0.079 177.009 177.300 -0.354 0.000 1.223 237 P CA 0.601 63.548 63.100 -0.255 0.000 0.796 237 P CB 0.466 32.092 31.700 -0.124 0.000 1.068 238 D N -2.335 117.844 120.400 -0.368 0.000 2.694 238 D HA 0.014 4.654 4.640 0.000 0.000 0.260 238 D C 0.740 177.001 176.300 -0.065 0.000 1.250 238 D CA -0.643 53.201 54.000 -0.260 0.000 0.763 238 D CB 1.377 42.114 40.800 -0.106 0.000 1.311 238 D HN -0.327 nan 8.370 nan 0.000 0.420 239 V N 0.107 120.067 119.914 0.078 0.000 2.233 239 V HA -0.156 3.964 4.120 0.000 0.000 0.247 239 V C -0.847 175.358 176.094 0.184 0.000 1.050 239 V CA 2.169 64.606 62.300 0.229 0.000 1.010 239 V CB -1.844 30.078 31.823 0.165 0.000 0.637 239 V HN 0.531 nan 8.190 nan 0.000 0.444 240 P HA -0.216 nan 4.420 nan 0.000 0.215 240 P C 2.196 179.587 177.300 0.150 0.000 1.163 240 P CA 2.429 65.590 63.100 0.101 0.000 0.894 240 P CB -0.190 31.535 31.700 0.042 0.000 0.791 241 S N -1.207 114.549 115.700 0.093 0.000 2.383 241 S HA -0.187 4.283 4.470 0.000 0.000 0.229 241 S C 1.805 176.479 174.600 0.123 0.000 1.030 241 S CA 1.244 59.490 58.200 0.076 0.000 1.002 241 S CB -1.039 62.174 63.200 0.022 0.000 0.829 241 S HN -0.041 nan 8.310 nan 0.000 0.467 242 L N 0.463 121.805 121.223 0.198 0.000 2.056 242 L HA 0.073 4.413 4.340 0.000 0.000 0.207 242 L C 2.029 179.059 176.870 0.267 0.000 1.078 242 L CA 1.936 56.936 54.840 0.266 0.000 0.749 242 L CB -1.216 41.099 42.059 0.427 0.000 0.901 242 L HN 0.463 nan 8.230 nan 0.000 0.433 243 Y N 0.183 120.569 120.300 0.143 0.000 2.151 243 Y HA -0.345 4.206 4.550 0.000 0.000 0.284 243 Y C 2.758 178.706 175.900 0.080 0.000 1.166 243 Y CA 2.319 60.491 58.100 0.121 0.000 1.163 243 Y CB -0.346 38.165 38.460 0.084 0.000 0.974 243 Y HN 0.389 nan 8.280 nan 0.000 0.511 244 Q N -0.075 119.809 119.800 0.140 0.000 2.016 244 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 244 Q C 2.218 178.217 176.000 -0.001 0.000 0.978 244 Q CA 1.757 57.576 55.803 0.027 0.000 0.833 244 Q CB -0.883 27.884 28.738 0.049 0.000 0.895 244 Q HN 0.514 nan 8.270 nan 0.000 0.427 245 L N -0.087 121.155 121.223 0.030 0.000 2.129 245 L HA -0.157 4.183 4.340 0.000 0.000 0.212 245 L C 1.789 178.733 176.870 0.123 0.000 1.087 245 L CA 1.681 56.520 54.840 -0.001 0.000 0.757 245 L CB -0.564 41.481 42.059 -0.024 0.000 0.896 245 L HN 0.361 nan 8.230 nan 0.000 0.434 246 L N -1.258 120.059 121.223 0.158 0.000 2.093 246 L HA -0.198 4.142 4.340 0.000 0.000 0.208 246 L C 2.571 179.538 176.870 0.161 0.000 1.085 246 L CA 1.342 56.323 54.840 0.235 0.000 0.755 246 L CB -0.506 41.635 42.059 0.137 0.000 0.904 246 L HN 0.420 nan 8.230 nan 0.000 0.435 247 Q N -0.888 118.911 119.800 -0.002 0.000 2.163 247 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 247 Q C 2.073 178.072 176.000 -0.001 0.000 0.954 247 Q CA 0.749 56.529 55.803 -0.037 0.000 0.851 247 Q CB 0.005 28.660 28.738 -0.139 0.000 0.928 247 Q HN 0.370 nan 8.270 nan 0.000 0.459 248 Q N 0.931 120.721 119.800 -0.017 0.000 1.916 248 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 248 Q C 2.077 178.043 176.000 -0.058 0.000 0.983 248 Q CA 1.520 57.299 55.803 -0.039 0.000 0.846 248 Q CB -0.057 28.641 28.738 -0.066 0.000 0.909 248 Q HN 0.138 nan 8.270 nan 0.000 0.427 249 Q N -0.826 118.892 119.800 -0.137 0.000 2.084 249 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 249 Q C 1.609 177.378 176.000 -0.386 0.000 0.978 249 Q CA 1.563 57.182 55.803 -0.306 0.000 0.844 249 Q CB -0.085 28.316 28.738 -0.562 0.000 0.898 249 Q HN 0.366 nan 8.270 nan 0.000 0.426 250 F N -1.858 118.146 119.950 0.091 0.000 2.714 250 F HA 0.321 4.848 4.527 0.000 0.000 0.294 250 F C 1.273 177.118 175.800 0.075 0.000 1.120 250 F CA 0.406 58.474 58.000 0.112 0.000 1.398 250 F CB 0.281 39.358 39.000 0.129 0.000 1.120 250 F HN 0.087 nan 8.300 nan 0.000 0.589 251 G N 1.983 110.894 108.800 0.185 0.000 2.324 251 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 251 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 251 G C -0.535 174.431 174.900 0.110 0.000 1.079 251 G CA -0.433 44.734 45.100 0.112 0.000 1.026 251 G HN 0.187 nan 8.290 nan 0.000 0.506 252 L N 0.950 122.239 121.223 0.109 0.000 2.292 252 L HA 0.672 5.012 4.340 0.000 0.000 0.284 252 L C 1.265 178.140 176.870 0.007 0.000 1.065 252 L CA 0.402 55.294 54.840 0.087 0.000 0.806 252 L CB 1.411 43.545 42.059 0.126 0.000 1.175 252 L HN 0.382 nan 8.230 nan 0.000 0.431 253 G N 4.093 112.908 108.800 0.024 0.000 2.916 253 G HA2 0.158 4.118 3.960 0.000 0.000 0.280 253 G HA3 0.158 4.118 3.960 0.000 0.000 0.280 253 G C 0.922 175.766 174.900 -0.092 0.000 0.758 253 G CA -0.268 44.822 45.100 -0.015 0.000 1.993 253 G HN 0.591 nan 8.290 nan 0.000 0.564 254 V N 1.765 121.525 119.914 -0.257 0.000 2.982 254 V HA -0.066 4.054 4.120 0.000 0.000 0.265 254 V C 0.828 176.721 176.094 -0.335 0.000 1.122 254 V CA 1.053 63.025 62.300 -0.546 0.000 1.143 254 V CB -0.542 30.846 31.823 -0.725 0.000 0.726 254 V HN 0.561 nan 8.190 nan 0.000 0.507 255 N N 0.465 119.074 118.700 -0.151 0.000 2.362 255 N HA 0.458 5.198 4.740 0.000 0.000 0.299 255 N C -1.307 174.189 175.510 -0.022 0.000 1.170 255 N CA -0.344 52.664 53.050 -0.071 0.000 0.825 255 N CB 2.140 40.598 38.487 -0.048 0.000 1.299 255 N HN 0.146 nan 8.380 nan 0.000 0.502 256 D N 0.079 120.479 120.400 -0.001 0.000 2.385 256 D HA -0.085 4.555 4.640 0.000 0.000 0.153 256 D C 0.610 176.915 176.300 0.008 0.000 0.830 256 D CA -0.316 53.689 54.000 0.008 0.000 1.097 256 D CB 0.564 41.383 40.800 0.032 0.000 4.800 256 D HN 0.140 nan 8.370 nan 0.000 0.527 257 V N 4.293 124.202 119.914 -0.009 0.000 2.277 257 V HA -0.273 3.847 4.120 0.000 0.000 0.253 257 V C 2.449 178.542 176.094 -0.002 0.000 1.067 257 V CA 2.578 64.873 62.300 -0.008 0.000 1.047 257 V CB -0.356 31.456 31.823 -0.020 0.000 0.649 257 V HN 0.549 nan 8.190 nan 0.000 0.447 258 K N -0.786 119.587 120.400 -0.045 0.000 2.079 258 K HA 0.024 4.344 4.320 0.000 0.000 0.214 258 K C 2.017 178.668 176.600 0.085 0.000 1.024 258 K CA 0.770 57.023 56.287 -0.056 0.000 0.948 258 K CB -0.190 32.135 32.500 -0.291 0.000 0.830 258 K HN 0.570 nan 8.250 nan 0.000 0.452 259 H N 0.092 119.208 119.070 0.076 0.000 2.562 259 H HA 0.073 4.629 4.556 0.000 0.000 0.272 259 H C 0.808 176.239 175.328 0.171 0.000 1.019 259 H CA -0.410 55.697 56.048 0.099 0.000 1.160 259 H CB 0.093 29.903 29.762 0.079 0.000 1.334 259 H HN 0.237 nan 8.280 nan 0.000 0.611 260 G N 0.666 109.609 108.800 0.237 0.000 2.621 260 G HA2 0.388 4.348 3.960 0.000 0.000 0.271 260 G HA3 0.388 4.348 3.960 0.000 0.000 0.271 260 G C -0.646 174.454 174.900 0.333 0.000 1.236 260 G CA -0.477 44.736 45.100 0.187 0.000 0.958 260 G HN 0.322 nan 8.290 nan 0.000 0.512 261 F N -1.880 118.132 119.950 0.103 0.000 2.639 261 F HA 0.548 5.075 4.527 0.000 0.000 0.320 261 F C 0.001 175.900 175.800 0.165 0.000 1.128 261 F CA -1.007 57.056 58.000 0.104 0.000 1.037 261 F CB 0.469 39.520 39.000 0.084 0.000 1.288 261 F HN 0.781 nan 8.300 nan 0.000 0.463 262 T N -1.192 113.477 114.554 0.193 0.000 2.663 262 T HA 0.082 4.432 4.350 0.000 0.000 0.325 262 T C 0.785 175.458 174.700 -0.046 0.000 1.059 262 T CA 0.601 62.730 62.100 0.047 0.000 1.039 262 T CB 1.047 69.918 68.868 0.005 0.000 0.996 262 T HN 0.990 nan 8.240 nan 0.000 0.539 263 E N 0.175 120.078 120.200 -0.494 0.000 2.230 263 E HA -0.005 4.345 4.350 0.000 0.000 0.192 263 E C 2.250 178.683 176.600 -0.278 0.000 0.987 263 E CA 0.718 56.582 56.400 -0.893 0.000 0.841 263 E CB -0.440 28.430 29.700 -1.383 0.000 0.783 263 E HN 0.818 nan 8.360 nan 0.000 0.481 264 A N 1.380 124.101 122.820 -0.166 0.000 1.972 264 A HA -0.182 4.138 4.320 0.000 0.000 0.219 264 A C 1.865 179.435 177.584 -0.024 0.000 1.169 264 A CA 1.330 53.321 52.037 -0.076 0.000 0.635 264 A CB -0.345 18.622 19.000 -0.055 0.000 0.810 264 A HN 0.295 nan 8.150 nan 0.000 0.446 265 E N -0.787 119.425 120.200 0.019 0.000 2.072 265 E HA -0.157 4.193 4.350 0.000 0.000 0.191 265 E C 1.877 178.498 176.600 0.034 0.000 0.985 265 E CA 1.109 57.535 56.400 0.043 0.000 0.801 265 E CB -0.235 29.534 29.700 0.116 0.000 0.750 265 E HN 0.520 nan 8.360 nan 0.000 0.452 266 L N 0.863 122.152 121.223 0.110 0.000 2.191 266 L HA -0.087 4.253 4.340 0.000 0.000 0.212 266 L C 2.105 178.992 176.870 0.029 0.000 1.103 266 L CA 1.515 56.415 54.840 0.100 0.000 0.769 266 L CB -0.314 41.918 42.059 0.289 0.000 0.908 266 L HN 0.015 nan 8.230 nan 0.000 0.438 267 A N -0.423 122.408 122.820 0.018 0.000 1.873 267 A HA -0.051 4.269 4.320 0.000 0.000 0.215 267 A C 2.472 180.035 177.584 -0.035 0.000 1.186 267 A CA 1.533 53.577 52.037 0.012 0.000 0.616 267 A CB -1.164 17.839 19.000 0.004 0.000 0.823 267 A HN 0.520 nan 8.150 nan 0.000 0.442 268 A N -0.530 122.259 122.820 -0.053 0.000 1.940 268 A HA -0.029 4.291 4.320 0.000 0.000 0.219 268 A C 2.238 179.727 177.584 -0.158 0.000 1.176 268 A CA 1.874 53.861 52.037 -0.083 0.000 0.631 268 A CB -0.936 18.023 19.000 -0.067 0.000 0.814 268 A HN 0.376 nan 8.150 nan 0.000 0.446 269 V N -0.154 119.653 119.914 -0.179 0.000 2.261 269 V HA -0.265 3.855 4.120 0.000 0.000 0.246 269 V C 2.523 178.311 176.094 -0.509 0.000 1.047 269 V CA 2.028 64.147 62.300 -0.302 0.000 1.015 269 V CB -0.586 31.091 31.823 -0.244 0.000 0.642 269 V HN 0.525 nan 8.190 nan 0.000 0.446 270 M N -0.298 119.093 119.600 -0.349 0.000 2.557 270 M HA 0.061 4.541 4.480 0.000 0.000 0.259 270 M C 2.171 178.300 176.300 -0.285 0.000 1.086 270 M CA 1.282 56.350 55.300 -0.386 0.000 1.096 270 M CB -1.589 30.912 32.600 -0.165 0.000 1.424 270 M HN 0.395 nan 8.290 nan 0.000 0.488 271 A N 0.272 122.963 122.820 -0.216 0.000 1.968 271 A HA 0.117 4.437 4.320 0.000 0.000 0.217 271 A C 2.407 179.915 177.584 -0.127 0.000 1.169 271 A CA 1.497 53.474 52.037 -0.100 0.000 0.638 271 A CB -0.631 18.329 19.000 -0.067 0.000 0.812 271 A HN 0.445 nan 8.150 nan 0.000 0.446 272 A N -0.860 121.773 122.820 -0.313 0.000 2.076 272 A HA 0.192 4.512 4.320 0.000 0.000 0.220 272 A C 0.713 178.370 177.584 0.122 0.000 1.160 272 A CA 0.856 52.770 52.037 -0.205 0.000 0.653 272 A CB -0.498 18.279 19.000 -0.372 0.000 0.801 272 A HN 0.395 nan 8.150 nan 0.000 0.455 273 F N 0.000 119.965 119.950 0.024 0.000 2.286 273 F HA 0.000 4.527 4.527 0.000 0.000 0.279 273 F CA 0.000 58.025 58.000 0.042 0.000 1.383 273 F CB 0.000 39.018 39.000 0.030 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574