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 3c9h_1_B DATA FIRST_RESID 15 DATA SEQUENCE SPALAQVAVF PALSGKTDAQ TLVVYSSLDE PLATPMIEGF QKANPDIAVH DATA SEQUENCE YEDMLTGEIY DRIVKETDAG KKTADFAFSS AMDLQVKLSN DGYAQRSDLA DATA SEQUENCE MSARWPAWAN WRNTAYALTF EPAVFVYHKP SFTTEKPPAT RAEFVDYLER DATA SEQUENCE HAKEVHGRIA TYDIERSGVG FLFMSRDQEQ FGDIWSVIKA MGAAGVKVYS DATA SEQUENCE TSSAILERVS DGRFVLGYNI LGSYAADWAS RHPDVGIVLP KDYTVVMSRI DATA SEQUENCE GLVPEAAANP ELGRRYLEFF MSKEGQTIMA RQLQIPAVSP EVAGENTANT DATA SEQUENCE MQAIHGAQLR PVPVSPGLMV YLDQVKRSRL IERWNEALR 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.601 174.600 0.002 0.000 1.055 15 S CA 0.000 58.204 58.200 0.007 0.000 1.107 15 S CB 0.000 63.204 63.200 0.007 0.000 0.593 16 P HA 0.574 nan 4.420 nan 0.000 0.270 16 P C -0.567 176.729 177.300 -0.007 0.000 1.223 16 P CA -0.003 63.096 63.100 -0.002 0.000 0.785 16 P CB 0.364 32.065 31.700 0.001 0.000 0.923 17 A N 2.316 125.127 122.820 -0.016 0.000 2.454 17 A HA 0.416 4.695 4.320 -0.069 0.000 0.260 17 A C 0.178 177.746 177.584 -0.026 0.000 1.106 17 A CA -0.359 51.662 52.037 -0.027 0.000 0.780 17 A CB -0.461 18.513 19.000 -0.043 0.000 1.044 17 A HN 0.527 nan 8.150 nan 0.000 0.498 18 L N 1.677 122.886 121.223 -0.024 0.000 2.334 18 L HA 0.839 5.137 4.340 -0.069 0.000 0.273 18 L C 0.261 177.114 176.870 -0.028 0.000 1.013 18 L CA -0.501 54.330 54.840 -0.014 0.000 0.816 18 L CB 2.072 44.135 42.059 0.007 0.000 1.278 18 L HN 0.807 nan 8.230 nan 0.000 0.431 19 A N 2.044 124.853 122.820 -0.017 0.000 2.540 19 A HA 0.477 4.755 4.320 -0.069 0.000 0.297 19 A C -1.363 176.228 177.584 0.011 0.000 1.056 19 A CA -0.525 51.500 52.037 -0.020 0.000 0.700 19 A CB 1.854 20.819 19.000 -0.059 0.000 1.280 19 A HN 0.683 nan 8.150 nan 0.000 0.398 20 Q N 2.062 121.883 119.800 0.036 0.000 2.360 20 Q HA 0.591 4.890 4.340 -0.069 0.000 0.254 20 Q C -1.532 174.507 176.000 0.065 0.000 0.975 20 Q CA -0.383 55.454 55.803 0.056 0.000 0.912 20 Q CB 1.099 29.888 28.738 0.085 0.000 1.212 20 Q HN 0.558 nan 8.270 nan 0.000 0.452 21 V N 3.013 122.943 119.914 0.026 0.000 2.398 21 V HA 0.738 4.816 4.120 -0.069 0.000 0.286 21 V C -0.376 175.701 176.094 -0.030 0.000 1.026 21 V CA -0.616 61.670 62.300 -0.022 0.000 0.868 21 V CB 1.298 33.067 31.823 -0.089 0.000 0.982 21 V HN 0.847 nan 8.190 nan 0.000 0.443 22 A N 4.861 127.688 122.820 0.012 0.000 2.319 22 A HA 0.796 5.075 4.320 -0.069 0.000 0.310 22 A C -0.879 176.674 177.584 -0.051 0.000 1.152 22 A CA -0.493 51.515 52.037 -0.049 0.000 0.783 22 A CB 1.443 20.458 19.000 0.024 0.000 1.184 22 A HN 0.627 nan 8.150 nan 0.000 0.474 23 V N 3.052 122.868 119.914 -0.162 0.000 2.347 23 V HA 0.382 4.461 4.120 -0.069 0.000 0.280 23 V C -1.020 175.005 176.094 -0.115 0.000 1.021 23 V CA -0.153 62.124 62.300 -0.039 0.000 0.847 23 V CB 0.530 32.346 31.823 -0.011 0.000 0.990 23 V HN 0.689 nan 8.190 nan 0.000 0.444 24 F N 6.704 126.676 119.950 0.037 0.000 2.334 24 F HA 0.488 4.973 4.527 -0.069 0.000 0.367 24 F C -1.943 173.884 175.800 0.045 0.000 1.115 24 F CA -2.677 55.345 58.000 0.038 0.000 1.116 24 F CB 1.030 40.058 39.000 0.048 0.000 1.230 24 F HN 0.338 nan 8.300 nan 0.000 0.484 25 P HA 0.099 nan 4.420 nan 0.000 0.270 25 P C -0.531 176.839 177.300 0.118 0.000 1.223 25 P CA -0.411 62.755 63.100 0.110 0.000 0.785 25 P CB 0.586 32.322 31.700 0.060 0.000 0.923 26 A N 2.421 125.291 122.820 0.085 0.000 2.567 26 A HA -0.012 4.267 4.320 -0.069 0.000 0.240 26 A C 1.625 179.234 177.584 0.043 0.000 1.053 26 A CA 0.057 52.129 52.037 0.057 0.000 0.755 26 A CB -0.830 18.191 19.000 0.035 0.000 0.978 26 A HN 0.642 nan 8.150 nan 0.000 0.507 27 L N 2.745 123.985 121.223 0.029 0.000 2.081 27 L HA -0.236 4.062 4.340 -0.069 0.000 0.212 27 L C 2.812 179.687 176.870 0.009 0.000 1.080 27 L CA 2.076 56.927 54.840 0.019 0.000 0.754 27 L CB -0.570 41.489 42.059 0.000 0.000 0.893 27 L HN 0.994 nan 8.230 nan 0.000 0.433 28 S N -0.518 115.182 115.700 0.001 0.000 2.481 28 S HA -0.014 4.414 4.470 -0.069 0.000 0.231 28 S C 1.630 176.232 174.600 0.004 0.000 0.996 28 S CA 0.608 58.806 58.200 -0.002 0.000 0.942 28 S CB -0.080 63.114 63.200 -0.009 0.000 0.768 28 S HN 0.592 nan 8.310 nan 0.000 0.520 29 G N 1.434 110.241 108.800 0.011 0.000 2.143 29 G HA2 -0.253 3.666 3.960 -0.069 0.000 0.248 29 G HA3 -0.253 3.666 3.960 -0.069 0.000 0.248 29 G C -0.120 174.787 174.900 0.011 0.000 0.991 29 G CA 0.121 45.229 45.100 0.013 0.000 0.689 29 G HN 0.571 nan 8.290 nan 0.000 0.522 30 K N 1.221 121.627 120.400 0.010 0.000 2.402 30 K HA 0.208 4.487 4.320 -0.069 0.000 0.285 30 K C 1.878 178.487 176.600 0.015 0.000 1.054 30 K CA 0.664 56.957 56.287 0.009 0.000 1.001 30 K CB 0.633 33.137 32.500 0.006 0.000 0.946 30 K HN 0.466 nan 8.250 nan 0.000 0.473 31 T N -1.374 113.188 114.554 0.013 0.000 2.962 31 T HA -0.131 4.178 4.350 -0.069 0.000 0.270 31 T C 1.063 175.773 174.700 0.017 0.000 1.088 31 T CA 1.061 63.170 62.100 0.016 0.000 1.127 31 T CB -0.098 68.778 68.868 0.013 0.000 0.883 31 T HN 0.609 nan 8.240 nan 0.000 0.493 32 D N 1.943 122.350 120.400 0.013 0.000 2.352 32 D HA 0.204 4.803 4.640 -0.069 0.000 0.232 32 D C 0.699 177.007 176.300 0.014 0.000 1.055 32 D CA -0.063 53.944 54.000 0.012 0.000 0.891 32 D CB -0.403 40.402 40.800 0.007 0.000 0.897 32 D HN 0.578 nan 8.370 nan 0.000 0.529 33 A N 0.717 123.548 122.820 0.019 0.000 2.498 33 A HA 0.073 4.352 4.320 -0.069 0.000 0.239 33 A C 0.463 178.062 177.584 0.026 0.000 1.068 33 A CA -0.239 51.810 52.037 0.021 0.000 0.766 33 A CB 0.113 19.130 19.000 0.029 0.000 1.003 33 A HN 0.225 nan 8.150 nan 0.000 0.497 34 Q N 0.529 120.343 119.800 0.023 0.000 2.395 34 Q HA 0.297 4.596 4.340 -0.069 0.000 0.271 34 Q C -0.387 175.637 176.000 0.041 0.000 1.026 34 Q CA 0.636 56.454 55.803 0.025 0.000 0.900 34 Q CB 0.533 29.284 28.738 0.021 0.000 1.266 34 Q HN 0.684 nan 8.270 nan 0.000 0.430 35 T N 2.535 117.111 114.554 0.035 0.000 2.809 35 T HA 0.348 4.657 4.350 -0.069 0.000 0.284 35 T C -0.905 173.809 174.700 0.023 0.000 0.992 35 T CA -0.690 61.441 62.100 0.052 0.000 0.957 35 T CB 0.629 69.533 68.868 0.059 0.000 0.942 35 T HN 0.354 nan 8.240 nan 0.000 0.439 36 L N 5.417 126.655 121.223 0.024 0.000 2.367 36 L HA 0.548 4.847 4.340 -0.069 0.000 0.275 36 L C -0.705 176.130 176.870 -0.059 0.000 1.129 36 L CA 0.041 54.844 54.840 -0.061 0.000 0.839 36 L CB 0.511 42.477 42.059 -0.155 0.000 1.133 36 L HN 0.397 nan 8.230 nan 0.000 0.453 37 V N 6.307 126.160 119.914 -0.102 0.000 2.370 37 V HA 0.448 4.526 4.120 -0.069 0.000 0.283 37 V C -0.270 175.738 176.094 -0.145 0.000 1.023 37 V CA -0.579 61.677 62.300 -0.073 0.000 0.857 37 V CB 1.563 33.289 31.823 -0.161 0.000 0.985 37 V HN 0.581 nan 8.190 nan 0.000 0.443 38 V N 5.559 125.440 119.914 -0.054 0.000 2.448 38 V HA 0.469 4.548 4.120 -0.069 0.000 0.295 38 V C -1.023 175.094 176.094 0.038 0.000 1.025 38 V CA -0.812 61.433 62.300 -0.092 0.000 0.859 38 V CB 1.690 33.438 31.823 -0.126 0.000 0.988 38 V HN 0.669 nan 8.190 nan 0.000 0.431 39 Y N 2.573 122.800 120.300 -0.123 0.000 2.353 39 Y HA 0.711 5.220 4.550 -0.070 0.000 0.340 39 Y C 0.505 176.320 175.900 -0.141 0.000 0.972 39 Y CA -0.973 57.042 58.100 -0.142 0.000 1.157 39 Y CB 1.725 40.128 38.460 -0.095 0.000 1.157 39 Y HN 0.606 nan 8.280 nan 0.000 0.495 40 S N 0.756 116.433 115.700 -0.038 0.000 2.546 40 S HA 0.428 4.857 4.470 -0.069 0.000 0.274 40 S C 0.463 175.108 174.600 0.074 0.000 1.121 40 S CA -0.237 57.992 58.200 0.048 0.000 0.887 40 S CB 1.144 64.397 63.200 0.088 0.000 1.094 40 S HN 0.610 nan 8.310 nan 0.000 0.474 41 S N 3.271 119.035 115.700 0.108 0.000 2.535 41 S HA 0.204 4.633 4.470 -0.069 0.000 0.214 41 S C 0.418 175.173 174.600 0.259 0.000 0.980 41 S CA -0.166 58.105 58.200 0.118 0.000 0.907 41 S CB -0.311 62.900 63.200 0.017 0.000 0.790 41 S HN 0.584 nan 8.310 nan 0.000 0.510 42 L N 3.823 125.277 121.223 0.385 0.000 2.433 42 L HA 0.355 4.654 4.340 -0.069 0.000 0.275 42 L C -0.985 176.175 176.870 0.484 0.000 1.128 42 L CA -0.073 55.083 54.840 0.526 0.000 0.875 42 L CB -0.228 42.263 42.059 0.719 0.000 1.171 42 L HN 0.032 nan 8.230 nan 0.000 0.463 43 D N 4.140 124.745 120.400 0.342 0.000 2.531 43 D HA -0.083 4.515 4.640 -0.069 0.000 0.239 43 D C 1.143 177.564 176.300 0.201 0.000 1.144 43 D CA 0.276 54.384 54.000 0.181 0.000 0.869 43 D CB 0.661 41.406 40.800 -0.091 0.000 1.160 43 D HN 0.595 nan 8.370 nan 0.000 0.484 44 E N 3.394 123.738 120.200 0.239 0.000 2.130 44 E HA -0.175 4.134 4.350 -0.069 0.000 0.196 44 E C -1.002 175.641 176.600 0.073 0.000 0.998 44 E CA 1.153 57.660 56.400 0.178 0.000 0.806 44 E CB -0.609 29.228 29.700 0.229 0.000 0.738 44 E HN 0.322 nan 8.360 nan 0.000 0.459 45 P HA -0.118 nan 4.420 nan 0.000 0.218 45 P C 1.624 178.944 177.300 0.033 0.000 1.148 45 P CA 1.003 64.126 63.100 0.038 0.000 0.822 45 P CB -0.122 31.585 31.700 0.013 0.000 0.784 46 L N -1.441 119.805 121.223 0.038 0.000 2.240 46 L HA -0.029 4.269 4.340 -0.069 0.000 0.211 46 L C 2.288 179.213 176.870 0.092 0.000 1.106 46 L CA 1.058 55.940 54.840 0.069 0.000 0.793 46 L CB -0.767 41.349 42.059 0.096 0.000 0.927 46 L HN -0.042 nan 8.230 nan 0.000 0.446 47 A N -0.666 122.203 122.820 0.081 0.000 2.066 47 A HA -0.137 4.142 4.320 -0.069 0.000 0.218 47 A C 2.241 179.779 177.584 -0.077 0.000 1.157 47 A CA 1.718 53.767 52.037 0.021 0.000 0.670 47 A CB -0.598 18.283 19.000 -0.198 0.000 0.804 47 A HN 0.332 nan 8.150 nan 0.000 0.453 48 T N 1.079 115.610 114.554 -0.038 0.000 2.635 48 T HA -0.114 4.194 4.350 -0.069 0.000 0.267 48 T C -0.168 174.511 174.700 -0.034 0.000 1.040 48 T CA 2.085 64.180 62.100 -0.008 0.000 1.156 48 T CB -1.182 67.756 68.868 0.116 0.000 0.863 48 T HN 0.407 nan 8.240 nan 0.000 0.430 49 P HA -0.014 nan 4.420 nan 0.000 0.218 49 P C 1.578 178.879 177.300 0.002 0.000 1.148 49 P CA 0.933 64.036 63.100 0.006 0.000 0.822 49 P CB -0.104 31.606 31.700 0.016 0.000 0.784 50 M N -1.619 117.971 119.600 -0.018 0.000 2.132 50 M HA -0.068 4.370 4.480 -0.069 0.000 0.263 50 M C 2.137 178.443 176.300 0.010 0.000 1.065 50 M CA 1.574 56.870 55.300 -0.007 0.000 1.122 50 M CB -1.360 31.138 32.600 -0.169 0.000 1.365 50 M HN -0.001 nan 8.290 nan 0.000 0.411 51 I N -0.178 120.342 120.570 -0.084 0.000 2.252 51 I HA -0.250 3.879 4.170 -0.069 0.000 0.245 51 I C 2.209 178.207 176.117 -0.198 0.000 1.102 51 I CA 1.089 62.265 61.300 -0.207 0.000 1.385 51 I CB -0.404 37.161 38.000 -0.724 0.000 1.064 51 I HN 0.334 nan 8.210 nan 0.000 0.414 52 E N 0.952 121.056 120.200 -0.160 0.000 2.085 52 E HA -0.182 4.127 4.350 -0.069 0.000 0.194 52 E C 2.339 178.896 176.600 -0.072 0.000 0.994 52 E CA 1.288 57.645 56.400 -0.072 0.000 0.801 52 E CB -0.374 29.323 29.700 -0.005 0.000 0.743 52 E HN 0.601 nan 8.360 nan 0.000 0.453 53 G N 0.821 109.590 108.800 -0.050 0.000 2.418 53 G HA2 -0.288 3.630 3.960 -0.069 0.000 0.217 53 G HA3 -0.288 3.630 3.960 -0.069 0.000 0.217 53 G C 1.363 176.010 174.900 -0.422 0.000 1.158 53 G CA 0.564 45.642 45.100 -0.036 0.000 0.771 53 G HN 0.227 nan 8.290 nan 0.000 0.545 54 F N 1.383 120.752 119.950 -0.967 0.000 2.095 54 F HA -0.104 4.382 4.527 -0.070 0.000 0.298 54 F C 2.958 178.485 175.800 -0.455 0.000 1.104 54 F CA 2.138 59.489 58.000 -1.081 0.000 1.232 54 F CB -0.273 38.311 39.000 -0.694 0.000 0.987 54 F HN 0.180 nan 8.300 nan 0.000 0.475 55 Q N 0.105 119.747 119.800 -0.263 0.000 2.124 55 Q HA -0.212 4.087 4.340 -0.069 0.000 0.202 55 Q C 2.261 178.129 176.000 -0.220 0.000 0.977 55 Q CA 1.557 57.227 55.803 -0.222 0.000 0.850 55 Q CB -0.258 28.446 28.738 -0.056 0.000 0.901 55 Q HN 0.465 nan 8.270 nan 0.000 0.429 56 K N 0.426 120.721 120.400 -0.174 0.000 2.044 56 K HA -0.169 4.109 4.320 -0.069 0.000 0.210 56 K C 1.959 178.468 176.600 -0.152 0.000 1.049 56 K CA 1.377 57.592 56.287 -0.120 0.000 0.927 56 K CB -0.165 32.294 32.500 -0.069 0.000 0.713 56 K HN 0.134 nan 8.250 nan 0.000 0.443 57 A N 0.885 123.566 122.820 -0.231 0.000 2.168 57 A HA -0.046 4.233 4.320 -0.069 0.000 0.215 57 A C 0.433 177.837 177.584 -0.300 0.000 1.152 57 A CA 0.813 52.712 52.037 -0.229 0.000 0.716 57 A CB 0.094 18.962 19.000 -0.221 0.000 0.794 57 A HN 0.262 nan 8.150 nan 0.000 0.465 58 N N -0.492 117.975 118.700 -0.389 0.000 2.697 58 N HA 0.142 4.841 4.740 -0.069 0.000 0.253 58 N C -2.671 172.692 175.510 -0.245 0.000 1.604 58 N CA -0.677 52.142 53.050 -0.385 0.000 0.772 58 N CB 1.258 39.308 38.487 -0.728 0.000 1.267 58 N HN 0.162 nan 8.380 nan 0.000 0.510 59 P HA 0.006 nan 4.420 nan 0.000 0.234 59 P C 0.051 177.319 177.300 -0.054 0.000 1.167 59 P CA 0.953 64.001 63.100 -0.086 0.000 0.763 59 P CB 0.506 32.168 31.700 -0.063 0.000 0.835 60 D N -0.624 119.741 120.400 -0.060 0.000 2.363 60 D HA 0.133 4.732 4.640 -0.069 0.000 0.214 60 D C 0.421 176.716 176.300 -0.009 0.000 1.093 60 D CA 0.100 54.084 54.000 -0.027 0.000 0.837 60 D CB 0.674 41.459 40.800 -0.026 0.000 0.948 60 D HN 0.173 nan 8.370 nan 0.000 0.507 61 I N 1.612 122.174 120.570 -0.014 0.000 2.355 61 I HA 0.377 4.506 4.170 -0.069 0.000 0.288 61 I C 0.457 176.628 176.117 0.090 0.000 0.999 61 I CA -1.189 60.136 61.300 0.041 0.000 1.163 61 I CB 1.004 39.041 38.000 0.062 0.000 1.316 61 I HN -0.226 nan 8.210 nan 0.000 0.454 62 A N 6.774 129.656 122.820 0.102 0.000 2.316 62 A HA 0.678 4.957 4.320 -0.069 0.000 0.284 62 A C -0.316 177.366 177.584 0.163 0.000 1.115 62 A CA -0.378 51.742 52.037 0.138 0.000 0.812 62 A CB 0.885 19.958 19.000 0.122 0.000 1.064 62 A HN 0.461 nan 8.150 nan 0.000 0.489 63 V N 3.489 123.531 119.914 0.214 0.000 2.444 63 V HA 0.250 4.329 4.120 -0.069 0.000 0.294 63 V C -0.337 175.944 176.094 0.311 0.000 1.022 63 V CA -0.499 61.909 62.300 0.181 0.000 0.850 63 V CB 1.370 33.225 31.823 0.053 0.000 0.992 63 V HN 0.943 nan 8.190 nan 0.000 0.426 64 H N 5.284 124.443 119.070 0.148 0.000 2.685 64 H HA 0.310 4.824 4.556 -0.069 0.000 0.286 64 H C -1.753 173.698 175.328 0.206 0.000 1.102 64 H CA -0.329 55.825 56.048 0.177 0.000 1.254 64 H CB 0.648 30.473 29.762 0.104 0.000 1.397 64 H HN 0.691 nan 8.280 nan 0.000 0.473 65 Y N 4.832 125.186 120.300 0.091 0.000 2.342 65 Y HA 0.231 4.739 4.550 -0.070 0.000 0.338 65 Y C -0.467 175.500 175.900 0.113 0.000 0.965 65 Y CA -0.545 57.645 58.100 0.150 0.000 1.159 65 Y CB 0.753 39.347 38.460 0.223 0.000 1.157 65 Y HN 0.526 nan 8.280 nan 0.000 0.486 66 E N 5.012 125.154 120.200 -0.097 0.000 2.129 66 E HA 0.092 4.400 4.350 -0.069 0.000 0.268 66 E C -1.434 175.061 176.600 -0.175 0.000 0.900 66 E CA -0.749 55.625 56.400 -0.043 0.000 0.755 66 E CB 1.278 31.014 29.700 0.060 0.000 1.117 66 E HN 0.557 nan 8.360 nan 0.000 0.410 67 D N 5.109 125.497 120.400 -0.022 0.000 2.317 67 D HA 0.292 4.891 4.640 -0.069 0.000 0.234 67 D C -0.522 175.801 176.300 0.039 0.000 1.112 67 D CA -0.215 53.824 54.000 0.065 0.000 0.840 67 D CB 0.415 41.367 40.800 0.253 0.000 1.078 67 D HN 0.463 nan 8.370 nan 0.000 0.486 68 M N 1.554 121.166 119.600 0.020 0.000 2.721 68 M HA 0.420 4.858 4.480 -0.069 0.000 0.271 68 M C -1.366 174.942 176.300 0.014 0.000 1.259 68 M CA -1.064 54.234 55.300 -0.004 0.000 0.835 68 M CB 1.338 33.889 32.600 -0.082 0.000 1.689 68 M HN 0.018 nan 8.290 nan 0.000 0.470 69 L N 1.883 123.110 121.223 0.007 0.000 2.483 69 L HA 0.143 4.441 4.340 -0.069 0.000 0.276 69 L C 1.711 178.564 176.870 -0.029 0.000 1.213 69 L CA 0.307 55.150 54.840 0.005 0.000 0.843 69 L CB 1.110 43.172 42.059 0.006 0.000 1.107 69 L HN 1.090 nan 8.230 nan 0.000 0.487 70 T N -1.217 113.306 114.554 -0.052 0.000 2.699 70 T HA -0.183 4.126 4.350 -0.069 0.000 0.268 70 T C 1.733 176.390 174.700 -0.073 0.000 1.036 70 T CA 1.172 63.222 62.100 -0.084 0.000 1.147 70 T CB -0.682 68.097 68.868 -0.148 0.000 0.862 70 T HN 0.817 nan 8.240 nan 0.000 0.446 71 G N 1.126 109.875 108.800 -0.084 0.000 2.432 71 G HA2 -0.188 3.731 3.960 -0.069 0.000 0.219 71 G HA3 -0.188 3.731 3.960 -0.069 0.000 0.219 71 G C 1.514 176.407 174.900 -0.011 0.000 1.135 71 G CA 1.009 46.068 45.100 -0.069 0.000 0.767 71 G HN 0.605 nan 8.290 nan 0.000 0.550 72 E N 0.587 120.767 120.200 -0.033 0.000 2.152 72 E HA -0.005 4.304 4.350 -0.069 0.000 0.192 72 E C 2.396 178.955 176.600 -0.069 0.000 0.983 72 E CA 0.466 56.834 56.400 -0.053 0.000 0.818 72 E CB -0.324 29.333 29.700 -0.070 0.000 0.758 72 E HN 0.506 nan 8.360 nan 0.000 0.467 73 I N -0.029 120.514 120.570 -0.043 0.000 2.163 73 I HA -0.293 3.836 4.170 -0.069 0.000 0.243 73 I C 2.151 178.277 176.117 0.016 0.000 1.085 73 I CA 1.592 62.890 61.300 -0.004 0.000 1.347 73 I CB -0.463 37.551 38.000 0.023 0.000 1.044 73 I HN 0.217 nan 8.210 nan 0.000 0.408 74 Y N 2.025 122.259 120.300 -0.109 0.000 2.114 74 Y HA -0.316 4.193 4.550 -0.069 0.000 0.284 74 Y C 2.274 178.079 175.900 -0.159 0.000 1.143 74 Y CA 1.956 59.966 58.100 -0.150 0.000 1.135 74 Y CB -0.330 38.023 38.460 -0.179 0.000 0.980 74 Y HN 0.173 nan 8.280 nan 0.000 0.499 75 D N -0.136 120.232 120.400 -0.054 0.000 2.149 75 D HA -0.184 4.415 4.640 -0.069 0.000 0.198 75 D C 2.254 178.446 176.300 -0.179 0.000 0.990 75 D CA 1.484 55.405 54.000 -0.132 0.000 0.839 75 D CB -0.359 40.420 40.800 -0.035 0.000 0.948 75 D HN 0.357 nan 8.370 nan 0.000 0.460 76 R N 0.253 120.674 120.500 -0.131 0.000 2.066 76 R HA 0.005 4.304 4.340 -0.069 0.000 0.232 76 R C 2.461 178.739 176.300 -0.037 0.000 1.131 76 R CA 0.705 56.749 56.100 -0.092 0.000 0.955 76 R CB -0.243 29.965 30.300 -0.152 0.000 0.851 76 R HN 0.111 nan 8.270 nan 0.000 0.432 77 I N 0.148 120.697 120.570 -0.036 0.000 2.226 77 I HA -0.273 3.855 4.170 -0.069 0.000 0.245 77 I C 2.106 178.123 176.117 -0.168 0.000 1.100 77 I CA 1.031 62.306 61.300 -0.042 0.000 1.374 77 I CB -0.118 37.844 38.000 -0.063 0.000 1.057 77 I HN 0.070 nan 8.210 nan 0.000 0.413 78 V N 0.737 120.387 119.914 -0.440 0.000 2.270 78 V HA -0.296 3.783 4.120 -0.069 0.000 0.245 78 V C 2.512 178.506 176.094 -0.166 0.000 1.043 78 V CA 1.880 63.843 62.300 -0.563 0.000 1.014 78 V CB -0.645 30.672 31.823 -0.843 0.000 0.645 78 V HN 0.381 nan 8.190 nan 0.000 0.447 79 K N 0.051 120.363 120.400 -0.147 0.000 2.009 79 K HA -0.256 4.023 4.320 -0.069 0.000 0.210 79 K C 2.179 178.774 176.600 -0.010 0.000 1.049 79 K CA 2.187 58.439 56.287 -0.059 0.000 0.929 79 K CB -0.176 32.287 32.500 -0.061 0.000 0.714 79 K HN 0.567 nan 8.250 nan 0.000 0.440 80 E N -0.558 119.643 120.200 0.002 0.000 2.058 80 E HA -0.162 4.147 4.350 -0.069 0.000 0.194 80 E C 2.004 178.630 176.600 0.043 0.000 0.997 80 E CA 1.881 58.298 56.400 0.030 0.000 0.801 80 E CB -0.088 29.646 29.700 0.057 0.000 0.746 80 E HN 0.376 nan 8.360 nan 0.000 0.450 81 T N 1.195 115.794 114.554 0.076 0.000 2.674 81 T HA -0.148 4.161 4.350 -0.069 0.000 0.265 81 T C 1.326 176.076 174.700 0.083 0.000 1.039 81 T CA 1.485 63.647 62.100 0.103 0.000 1.150 81 T CB -0.367 68.643 68.868 0.236 0.000 0.864 81 T HN 0.074 nan 8.240 nan 0.000 0.427 82 D N 1.448 121.922 120.400 0.124 0.000 2.182 82 D HA -0.017 4.581 4.640 -0.069 0.000 0.201 82 D C 2.040 178.361 176.300 0.036 0.000 0.986 82 D CA 1.053 55.103 54.000 0.083 0.000 0.847 82 D CB -0.353 40.498 40.800 0.085 0.000 0.942 82 D HN 0.437 nan 8.370 nan 0.000 0.467 83 A N -0.577 122.260 122.820 0.027 0.000 2.238 83 A HA 0.385 4.664 4.320 -0.069 0.000 0.208 83 A C 1.768 179.357 177.584 0.009 0.000 1.177 83 A CA 1.085 53.130 52.037 0.014 0.000 0.804 83 A CB -0.263 18.743 19.000 0.010 0.000 0.823 83 A HN 0.254 nan 8.150 nan 0.000 0.482 84 G N -0.725 108.081 108.800 0.009 0.000 2.136 84 G HA2 -0.256 3.663 3.960 -0.069 0.000 0.242 84 G HA3 -0.256 3.663 3.960 -0.069 0.000 0.242 84 G C 0.187 175.087 174.900 0.001 0.000 0.989 84 G CA 0.679 45.780 45.100 0.001 0.000 0.682 84 G HN 0.608 nan 8.290 nan 0.000 0.522 85 K N -0.168 120.235 120.400 0.006 0.000 2.132 85 K HA 0.595 4.874 4.320 -0.069 0.000 0.241 85 K C 0.453 177.054 176.600 0.001 0.000 1.000 85 K CA -0.992 55.297 56.287 0.003 0.000 0.911 85 K CB 0.799 33.304 32.500 0.008 0.000 1.093 85 K HN -0.067 nan 8.250 nan 0.000 0.460 86 K N 0.819 121.215 120.400 -0.006 0.000 2.168 86 K HA 0.197 4.476 4.320 -0.069 0.000 0.258 86 K C 0.266 176.856 176.600 -0.016 0.000 1.010 86 K CA -0.016 56.260 56.287 -0.018 0.000 0.929 86 K CB 1.454 33.936 32.500 -0.029 0.000 0.998 86 K HN 0.590 nan 8.250 nan 0.000 0.479 87 T N -0.998 113.527 114.554 -0.047 0.000 2.645 87 T HA 0.577 4.886 4.350 -0.069 0.000 0.273 87 T C -1.010 173.545 174.700 -0.240 0.000 0.960 87 T CA -0.412 61.639 62.100 -0.082 0.000 1.051 87 T CB 0.956 69.800 68.868 -0.040 0.000 1.366 87 T HN 0.572 nan 8.240 nan 0.000 0.536 88 A N 0.934 123.410 122.820 -0.573 0.000 2.507 88 A HA 0.220 4.499 4.320 -0.069 0.000 0.235 88 A C 0.844 178.220 177.584 -0.346 0.000 1.070 88 A CA 0.203 51.792 52.037 -0.746 0.000 0.768 88 A CB -0.245 17.894 19.000 -1.434 0.000 1.011 88 A HN 0.855 nan 8.150 nan 0.000 0.502 89 D N -0.569 119.685 120.400 -0.244 0.000 2.289 89 D HA 0.116 4.715 4.640 -0.069 0.000 0.207 89 D C -0.454 175.846 176.300 -0.000 0.000 0.966 89 D CA 1.357 55.291 54.000 -0.111 0.000 0.868 89 D CB 0.139 40.877 40.800 -0.103 0.000 0.943 89 D HN 0.396 nan 8.370 nan 0.000 0.514 90 F N 0.427 120.227 119.950 -0.249 0.000 2.588 90 F HA 0.504 4.988 4.527 -0.070 0.000 0.314 90 F C -1.664 174.049 175.800 -0.146 0.000 1.134 90 F CA -1.247 56.647 58.000 -0.177 0.000 0.961 90 F CB 1.579 40.456 39.000 -0.206 0.000 1.239 90 F HN -0.225 nan 8.300 nan 0.000 0.448 91 A N 5.537 127.994 122.820 -0.605 0.000 2.318 91 A HA 0.745 5.024 4.320 -0.069 0.000 0.317 91 A C -2.160 175.089 177.584 -0.559 0.000 1.159 91 A CA -0.432 51.359 52.037 -0.409 0.000 0.799 91 A CB 0.562 19.440 19.000 -0.203 0.000 1.194 91 A HN 0.658 nan 8.150 nan 0.000 0.479 92 F N 2.724 122.404 119.950 -0.450 0.000 2.553 92 F HA 0.658 5.143 4.527 -0.071 0.000 0.335 92 F C -0.186 175.577 175.800 -0.063 0.000 1.148 92 F CA -0.367 57.468 58.000 -0.275 0.000 0.963 92 F CB 1.708 40.663 39.000 -0.075 0.000 1.217 92 F HN 0.508 nan 8.300 nan 0.000 0.441 93 S N 2.570 118.070 115.700 -0.333 0.000 2.540 93 S HA 0.429 4.857 4.470 -0.069 0.000 0.275 93 S C 0.341 174.751 174.600 -0.317 0.000 1.123 93 S CA 0.008 58.039 58.200 -0.282 0.000 0.907 93 S CB 1.477 64.579 63.200 -0.164 0.000 1.081 93 S HN 0.685 nan 8.310 nan 0.000 0.476 94 S N 2.497 118.026 115.700 -0.284 0.000 2.527 94 S HA 0.223 4.652 4.470 -0.069 0.000 0.222 94 S C 0.902 175.330 174.600 -0.286 0.000 0.985 94 S CA 0.316 58.354 58.200 -0.269 0.000 0.921 94 S CB -0.190 62.846 63.200 -0.273 0.000 0.772 94 S HN 1.056 nan 8.310 nan 0.000 0.529 95 A N 2.096 124.754 122.820 -0.270 0.000 2.990 95 A HA 0.561 4.839 4.320 -0.069 0.000 0.282 95 A C 1.192 178.603 177.584 -0.288 0.000 1.688 95 A CA -0.532 51.332 52.037 -0.288 0.000 1.391 95 A CB -0.795 18.043 19.000 -0.269 0.000 1.112 95 A HN 0.517 nan 8.150 nan 0.000 0.588 96 M N 0.876 120.309 119.600 -0.279 0.000 2.108 96 M HA -0.193 4.245 4.480 -0.069 0.000 0.261 96 M C 1.915 177.872 176.300 -0.571 0.000 1.066 96 M CA 1.993 57.129 55.300 -0.273 0.000 1.107 96 M CB -0.527 32.013 32.600 -0.100 0.000 1.356 96 M HN 0.836 nan 8.290 nan 0.000 0.406 97 D N 1.027 120.939 120.400 -0.813 0.000 2.123 97 D HA -0.180 4.418 4.640 -0.069 0.000 0.196 97 D C 1.886 177.811 176.300 -0.625 0.000 0.992 97 D CA 1.495 54.825 54.000 -1.117 0.000 0.833 97 D CB -0.901 39.458 40.800 -0.736 0.000 0.954 97 D HN 0.403 nan 8.370 nan 0.000 0.455 98 L N -0.398 120.546 121.223 -0.465 0.000 2.141 98 L HA -0.115 4.184 4.340 -0.069 0.000 0.209 98 L C 2.780 179.548 176.870 -0.171 0.000 1.094 98 L CA 0.862 55.467 54.840 -0.392 0.000 0.763 98 L CB -0.410 41.408 42.059 -0.401 0.000 0.908 98 L HN -0.011 nan 8.230 nan 0.000 0.437 99 Q N -0.301 119.382 119.800 -0.195 0.000 2.083 99 Q HA -0.095 4.203 4.340 -0.069 0.000 0.198 99 Q C 2.451 178.367 176.000 -0.141 0.000 0.969 99 Q CA 1.205 56.938 55.803 -0.116 0.000 0.838 99 Q CB -0.252 28.419 28.738 -0.112 0.000 0.900 99 Q HN 0.377 nan 8.270 nan 0.000 0.436 100 V N 1.387 121.147 119.914 -0.257 0.000 2.427 100 V HA -0.237 3.842 4.120 -0.069 0.000 0.248 100 V C 2.440 178.362 176.094 -0.288 0.000 1.051 100 V CA 1.804 63.906 62.300 -0.331 0.000 1.048 100 V CB -0.503 31.125 31.823 -0.326 0.000 0.666 100 V HN 0.319 nan 8.190 nan 0.000 0.456 101 K N 0.263 120.540 120.400 -0.205 0.000 2.009 101 K HA -0.188 4.090 4.320 -0.069 0.000 0.210 101 K C 2.132 178.766 176.600 0.057 0.000 1.049 101 K CA 1.720 57.962 56.287 -0.074 0.000 0.929 101 K CB -0.327 32.123 32.500 -0.084 0.000 0.714 101 K HN 0.367 nan 8.250 nan 0.000 0.440 102 L N 0.619 121.904 121.223 0.104 0.000 2.013 102 L HA -0.263 4.035 4.340 -0.069 0.000 0.212 102 L C 2.495 179.470 176.870 0.176 0.000 1.073 102 L CA 1.712 56.636 54.840 0.139 0.000 0.753 102 L CB -0.522 41.580 42.059 0.071 0.000 0.890 102 L HN 0.252 nan 8.230 nan 0.000 0.432 103 S N -0.581 115.165 115.700 0.077 0.000 2.382 103 S HA -0.177 4.252 4.470 -0.069 0.000 0.228 103 S C 1.780 176.492 174.600 0.186 0.000 1.027 103 S CA 1.310 59.601 58.200 0.152 0.000 0.991 103 S CB -0.418 62.849 63.200 0.111 0.000 0.823 103 S HN 0.459 nan 8.310 nan 0.000 0.469 104 N N 0.955 119.650 118.700 -0.009 0.000 2.331 104 N HA -0.095 4.604 4.740 -0.069 0.000 0.180 104 N C 0.075 175.673 175.510 0.147 0.000 1.019 104 N CA 1.008 54.102 53.050 0.074 0.000 0.881 104 N CB 0.003 38.451 38.487 -0.065 0.000 0.972 104 N HN 0.241 nan 8.380 nan 0.000 0.435 105 D N -0.783 119.716 120.400 0.167 0.000 2.349 105 D HA 0.179 4.778 4.640 -0.069 0.000 0.214 105 D C 1.008 177.347 176.300 0.065 0.000 1.063 105 D CA 0.463 54.572 54.000 0.181 0.000 0.847 105 D CB 0.231 41.221 40.800 0.317 0.000 0.933 105 D HN 0.389 nan 8.370 nan 0.000 0.513 106 G N 0.417 109.253 108.800 0.060 0.000 2.141 106 G HA2 -0.337 3.582 3.960 -0.069 0.000 0.231 106 G HA3 -0.337 3.582 3.960 -0.069 0.000 0.231 106 G C 0.630 175.415 174.900 -0.192 0.000 0.984 106 G CA -0.150 44.904 45.100 -0.076 0.000 0.660 106 G HN 0.358 nan 8.290 nan 0.000 0.525 107 Y N 0.775 121.082 120.300 0.013 0.000 2.546 107 Y HA 0.562 5.070 4.550 -0.069 0.000 0.287 107 Y C 1.956 177.853 175.900 -0.004 0.000 1.158 107 Y CA 0.905 58.994 58.100 -0.018 0.000 1.307 107 Y CB 0.332 38.755 38.460 -0.061 0.000 1.036 107 Y HN 0.595 nan 8.280 nan 0.000 0.532 108 A N 0.529 123.433 122.820 0.140 0.000 2.299 108 A HA 0.685 4.964 4.320 -0.069 0.000 0.332 108 A C -0.533 177.100 177.584 0.082 0.000 1.131 108 A CA -0.721 51.383 52.037 0.112 0.000 0.844 108 A CB 0.874 19.963 19.000 0.147 0.000 1.251 108 A HN 0.290 nan 8.150 nan 0.000 0.486 109 Q N 0.270 120.115 119.800 0.075 0.000 2.413 109 Q HA 0.623 4.921 4.340 -0.069 0.000 0.276 109 Q C -0.483 175.561 176.000 0.072 0.000 1.099 109 Q CA -0.955 54.883 55.803 0.057 0.000 0.814 109 Q CB 1.835 30.593 28.738 0.034 0.000 1.379 109 Q HN 0.702 nan 8.270 nan 0.000 0.436 110 R N 0.756 121.284 120.500 0.047 0.000 2.570 110 R HA 0.172 4.471 4.340 -0.069 0.000 0.277 110 R C -0.919 175.426 176.300 0.076 0.000 1.039 110 R CA 0.326 56.453 56.100 0.045 0.000 1.065 110 R CB 0.542 30.842 30.300 0.000 0.000 0.964 110 R HN 0.697 nan 8.270 nan 0.000 0.428 111 S N 3.690 119.469 115.700 0.132 0.000 2.426 111 S HA 0.134 4.562 4.470 -0.069 0.000 0.236 111 S C -1.403 173.275 174.600 0.131 0.000 1.368 111 S CA -0.769 57.512 58.200 0.135 0.000 1.154 111 S CB 0.809 64.118 63.200 0.181 0.000 1.037 111 S HN 0.535 nan 8.310 nan 0.000 0.481 112 D N 3.474 123.916 120.400 0.070 0.000 2.453 112 D HA 0.220 4.818 4.640 -0.069 0.000 0.223 112 D C -0.097 176.221 176.300 0.030 0.000 1.183 112 D CA 0.011 54.045 54.000 0.056 0.000 0.933 112 D CB 0.560 41.379 40.800 0.032 0.000 1.038 112 D HN 0.393 nan 8.370 nan 0.000 0.513 113 L N 1.047 122.281 121.223 0.018 0.000 2.325 113 L HA 0.338 4.637 4.340 -0.069 0.000 0.279 113 L C 1.862 178.728 176.870 -0.007 0.000 1.054 113 L CA -0.866 53.959 54.840 -0.024 0.000 0.804 113 L CB 1.383 43.380 42.059 -0.103 0.000 1.200 113 L HN 0.227 nan 8.230 nan 0.000 0.436 114 A N 3.675 126.490 122.820 -0.008 0.000 2.001 114 A HA -0.233 4.046 4.320 -0.069 0.000 0.224 114 A C 1.550 179.141 177.584 0.011 0.000 1.203 114 A CA 2.200 54.238 52.037 0.002 0.000 0.667 114 A CB -0.475 18.524 19.000 -0.001 0.000 0.823 114 A HN 0.812 nan 8.150 nan 0.000 0.473 115 M N -1.334 118.267 119.600 0.003 0.000 2.692 115 M HA 0.151 4.589 4.480 -0.069 0.000 0.372 115 M C 1.089 177.424 176.300 0.059 0.000 1.192 115 M CA -0.006 55.313 55.300 0.032 0.000 0.928 115 M CB 0.719 33.339 32.600 0.033 0.000 1.366 115 M HN 0.239 nan 8.290 nan 0.000 0.517 116 S N 1.394 117.126 115.700 0.052 0.000 2.399 116 S HA -0.114 4.314 4.470 -0.069 0.000 0.231 116 S C 2.100 176.826 174.600 0.209 0.000 1.022 116 S CA 1.601 59.888 58.200 0.146 0.000 0.983 116 S CB -0.037 63.273 63.200 0.183 0.000 0.803 116 S HN 0.668 nan 8.310 nan 0.000 0.480 117 A N 1.560 124.461 122.820 0.135 0.000 1.969 117 A HA -0.031 4.247 4.320 -0.069 0.000 0.218 117 A C 2.096 179.757 177.584 0.128 0.000 1.169 117 A CA 1.021 53.126 52.037 0.113 0.000 0.635 117 A CB -0.305 18.737 19.000 0.069 0.000 0.810 117 A HN 0.410 nan 8.150 nan 0.000 0.445 118 R N -2.128 118.462 120.500 0.149 0.000 2.240 118 R HA -0.009 4.289 4.340 -0.069 0.000 0.203 118 R C 0.538 176.946 176.300 0.179 0.000 1.011 118 R CA -0.140 56.040 56.100 0.134 0.000 1.007 118 R CB -0.029 30.340 30.300 0.115 0.000 0.911 118 R HN 0.714 nan 8.270 nan 0.000 0.468 119 W N 3.460 124.773 121.300 0.022 0.000 2.223 119 W HA 0.058 4.681 4.660 -0.061 0.000 0.334 119 W C -2.089 174.405 176.519 -0.042 0.000 1.334 119 W CA -2.015 55.334 57.345 0.007 0.000 1.246 119 W CB 0.445 29.959 29.460 0.090 0.000 1.184 119 W HN -0.070 nan 8.180 nan 0.000 0.563 120 P HA -0.079 nan 4.420 nan 0.000 0.263 120 P C 0.264 177.388 177.300 -0.293 0.000 1.175 120 P CA 0.712 63.577 63.100 -0.391 0.000 0.761 120 P CB 0.594 31.951 31.700 -0.572 0.000 0.794 121 A N 5.081 127.856 122.820 -0.075 0.000 1.933 121 A HA -0.153 4.126 4.320 -0.069 0.000 0.218 121 A C 1.879 179.490 177.584 0.046 0.000 1.175 121 A CA 1.318 53.366 52.037 0.019 0.000 0.628 121 A CB -1.499 17.549 19.000 0.079 0.000 0.814 121 A HN 0.854 nan 8.150 nan 0.000 0.444 122 W N -0.786 120.561 121.300 0.078 0.000 2.387 122 W HA 0.085 4.706 4.660 -0.065 0.000 0.272 122 W C 1.309 177.926 176.519 0.163 0.000 1.224 122 W CA 1.030 58.437 57.345 0.103 0.000 1.210 122 W CB -0.674 28.833 29.460 0.078 0.000 1.125 122 W HN 0.405 nan 8.180 nan 0.000 0.572 123 A N 0.814 123.220 122.820 -0.690 0.000 2.423 123 A HA 0.129 4.407 4.320 -0.069 0.000 0.246 123 A C 0.083 177.680 177.584 0.021 0.000 1.278 123 A CA -0.058 51.599 52.037 -0.633 0.000 0.903 123 A CB -0.607 17.662 19.000 -1.220 0.000 0.997 123 A HN 0.183 nan 8.150 nan 0.000 0.510 124 N N -0.529 118.198 118.700 0.046 0.000 2.504 124 N HA 0.241 4.939 4.740 -0.069 0.000 0.280 124 N C -1.972 173.560 175.510 0.037 0.000 1.052 124 N CA -0.405 52.640 53.050 -0.008 0.000 0.887 124 N CB 0.916 39.429 38.487 0.044 0.000 1.323 124 N HN 0.289 nan 8.380 nan 0.000 0.509 125 W N 5.631 126.829 121.300 -0.170 0.000 2.283 125 W HA 0.426 5.043 4.660 -0.071 0.000 0.317 125 W C 0.557 176.982 176.519 -0.156 0.000 1.042 125 W CA -0.315 56.971 57.345 -0.099 0.000 1.348 125 W CB 0.366 29.809 29.460 -0.027 0.000 1.216 125 W HN 0.629 nan 8.180 nan 0.000 0.404 126 R N 4.616 124.775 120.500 -0.568 0.000 3.641 126 R HA -0.335 3.963 4.340 -0.069 0.000 0.286 126 R C 0.300 176.379 176.300 -0.368 0.000 1.153 126 R CA 1.020 56.736 56.100 -0.640 0.000 0.775 126 R CB -2.078 27.483 30.300 -1.231 0.000 1.215 126 R HN 0.781 nan 8.270 nan 0.000 0.474 127 N N -1.961 116.551 118.700 -0.313 0.000 2.693 127 N HA -0.193 4.505 4.740 -0.069 0.000 0.249 127 N C 0.328 175.740 175.510 -0.164 0.000 1.119 127 N CA 2.002 54.919 53.050 -0.222 0.000 0.717 127 N CB -0.856 37.627 38.487 -0.007 0.000 1.071 127 N HN 0.563 nan 8.380 nan 0.000 0.555 128 T N -2.309 112.098 114.554 -0.245 0.000 3.182 128 T HA 0.434 4.742 4.350 -0.069 0.000 0.244 128 T C 0.492 175.246 174.700 0.090 0.000 0.981 128 T CA 0.718 62.835 62.100 0.029 0.000 1.182 128 T CB 0.374 69.314 68.868 0.120 0.000 1.043 128 T HN 0.347 nan 8.240 nan 0.000 0.424 129 A N 1.268 124.136 122.820 0.079 0.000 2.271 129 A HA 0.721 4.999 4.320 -0.069 0.000 0.317 129 A C -1.564 176.001 177.584 -0.031 0.000 1.245 129 A CA -0.444 51.664 52.037 0.119 0.000 0.857 129 A CB 0.084 19.195 19.000 0.186 0.000 1.175 129 A HN 0.475 nan 8.150 nan 0.000 0.512 130 Y N 1.410 121.790 120.300 0.134 0.000 2.341 130 Y HA 0.536 5.044 4.550 -0.070 0.000 0.338 130 Y C 0.693 176.714 175.900 0.201 0.000 0.965 130 Y CA -0.481 57.684 58.100 0.108 0.000 1.108 130 Y CB 2.033 40.431 38.460 -0.102 0.000 1.180 130 Y HN 0.800 nan 8.280 nan 0.000 0.458 131 A N 4.273 127.320 122.820 0.379 0.000 2.354 131 A HA 0.452 4.730 4.320 -0.069 0.000 0.281 131 A C 0.174 178.079 177.584 0.534 0.000 1.174 131 A CA -0.175 52.089 52.037 0.378 0.000 0.828 131 A CB 0.062 19.216 19.000 0.257 0.000 1.099 131 A HN 1.041 nan 8.150 nan 0.000 0.516 132 L N 2.074 123.626 121.223 0.548 0.000 2.781 132 L HA 0.186 4.485 4.340 -0.069 0.000 0.245 132 L C 1.056 178.250 176.870 0.540 0.000 1.118 132 L CA 0.697 55.905 54.840 0.614 0.000 0.918 132 L CB 0.253 42.682 42.059 0.616 0.000 1.246 132 L HN 0.873 nan 8.230 nan 0.000 0.526 133 T N -3.702 111.152 114.554 0.500 0.000 2.838 133 T HA 0.540 4.848 4.350 -0.069 0.000 0.292 133 T C -1.246 173.767 174.700 0.522 0.000 1.113 133 T CA -0.506 61.861 62.100 0.444 0.000 1.008 133 T CB 2.556 71.646 68.868 0.370 0.000 1.259 133 T HN -0.118 nan 8.240 nan 0.000 0.520 134 F N 0.815 120.907 119.950 0.236 0.000 2.949 134 F HA 0.505 4.988 4.527 -0.074 0.000 0.376 134 F C -0.804 175.065 175.800 0.115 0.000 1.205 134 F CA -0.479 57.634 58.000 0.188 0.000 1.155 134 F CB 1.054 40.161 39.000 0.178 0.000 1.495 134 F HN 0.720 nan 8.300 nan 0.000 0.551 135 E N 6.700 126.867 120.200 -0.057 0.000 2.199 135 E HA 0.373 4.682 4.350 -0.069 0.000 0.265 135 E C -2.607 173.904 176.600 -0.149 0.000 0.882 135 E CA -2.220 54.152 56.400 -0.046 0.000 0.759 135 E CB 2.170 31.887 29.700 0.027 0.000 1.148 135 E HN 0.190 nan 8.360 nan 0.000 0.412 136 P HA 0.155 nan 4.420 nan 0.000 0.281 136 P C -1.161 175.953 177.300 -0.311 0.000 1.249 136 P CA -0.513 62.422 63.100 -0.275 0.000 0.810 136 P CB 1.104 32.639 31.700 -0.275 0.000 1.008 137 A N 2.782 125.264 122.820 -0.564 0.000 2.302 137 A HA 0.534 4.812 4.320 -0.069 0.000 0.295 137 A C 0.349 177.601 177.584 -0.555 0.000 1.235 137 A CA -0.395 51.157 52.037 -0.808 0.000 0.876 137 A CB -0.339 17.730 19.000 -1.553 0.000 1.133 137 A HN 0.465 nan 8.150 nan 0.000 0.533 138 V N 0.042 119.737 119.914 -0.366 0.000 3.113 138 V HA 0.848 4.926 4.120 -0.069 0.000 0.316 138 V C -0.641 175.433 176.094 -0.034 0.000 1.125 138 V CA -1.218 60.925 62.300 -0.262 0.000 1.026 138 V CB 1.345 33.070 31.823 -0.164 0.000 1.080 138 V HN 0.540 nan 8.190 nan 0.000 0.444 139 F N 1.996 121.871 119.950 -0.126 0.000 2.375 139 F HA 0.750 5.240 4.527 -0.062 0.000 0.333 139 F C 0.502 176.321 175.800 0.031 0.000 1.104 139 F CA -0.926 57.076 58.000 0.003 0.000 1.149 139 F CB 1.369 40.412 39.000 0.072 0.000 1.190 139 F HN 0.691 nan 8.300 nan 0.000 0.533 140 V N 1.435 121.503 119.914 0.258 0.000 2.914 140 V HA 0.845 4.923 4.120 -0.069 0.000 0.314 140 V C -1.476 174.742 176.094 0.207 0.000 1.084 140 V CA -1.087 61.310 62.300 0.162 0.000 0.963 140 V CB 1.727 33.567 31.823 0.028 0.000 1.025 140 V HN 0.758 nan 8.190 nan 0.000 0.432 141 Y N 0.069 120.354 120.300 -0.024 0.000 2.588 141 Y HA 0.757 5.264 4.550 -0.072 0.000 0.343 141 Y C -0.745 175.225 175.900 0.118 0.000 1.065 141 Y CA -1.272 56.815 58.100 -0.022 0.000 1.038 141 Y CB 1.478 39.715 38.460 -0.372 0.000 1.297 141 Y HN 0.904 nan 8.280 nan 0.000 0.467 142 H N 3.197 122.396 119.070 0.215 0.000 2.846 142 H HA 0.355 4.869 4.556 -0.069 0.000 0.278 142 H C 0.541 176.024 175.328 0.258 0.000 1.117 142 H CA -0.259 55.871 56.048 0.136 0.000 1.406 142 H CB 1.106 30.962 29.762 0.157 0.000 1.445 142 H HN 0.822 nan 8.280 nan 0.000 0.469 143 K N 4.558 124.850 120.400 -0.180 0.000 2.059 143 K HA -0.139 4.140 4.320 -0.069 0.000 0.212 143 K C -0.861 175.721 176.600 -0.030 0.000 1.050 143 K CA 1.887 58.157 56.287 -0.029 0.000 0.927 143 K CB -0.834 31.596 32.500 -0.116 0.000 0.714 143 K HN 0.528 nan 8.250 nan 0.000 0.447 144 P HA -0.052 nan 4.420 nan 0.000 0.225 144 P C 0.604 177.866 177.300 -0.063 0.000 1.148 144 P CA 1.144 64.124 63.100 -0.199 0.000 0.779 144 P CB 0.197 31.737 31.700 -0.266 0.000 0.780 145 S N -1.946 113.753 115.700 -0.001 0.000 2.562 145 S HA 0.125 4.553 4.470 -0.069 0.000 0.221 145 S C 0.400 174.829 174.600 -0.285 0.000 0.975 145 S CA 0.400 58.581 58.200 -0.032 0.000 0.918 145 S CB -0.484 62.755 63.200 0.066 0.000 0.772 145 S HN 0.126 nan 8.310 nan 0.000 0.531 146 F N 1.608 121.575 119.950 0.028 0.000 2.627 146 F HA 0.218 4.705 4.527 -0.066 0.000 0.329 146 F C 1.628 177.435 175.800 0.011 0.000 1.378 146 F CA -0.589 57.412 58.000 0.002 0.000 1.134 146 F CB 0.131 39.111 39.000 -0.033 0.000 1.229 146 F HN 0.090 nan 8.300 nan 0.000 0.537 147 T N -4.476 110.127 114.554 0.083 0.000 2.937 147 T HA -0.096 4.213 4.350 -0.069 0.000 0.260 147 T C 1.748 176.487 174.700 0.066 0.000 1.051 147 T CA 1.545 63.686 62.100 0.068 0.000 1.141 147 T CB -0.256 68.632 68.868 0.033 0.000 0.879 147 T HN 0.337 nan 8.240 nan 0.000 0.459 148 T N -0.395 114.194 114.554 0.059 0.000 3.044 148 T HA 0.337 4.646 4.350 -0.069 0.000 0.260 148 T C 0.108 174.857 174.700 0.082 0.000 1.019 148 T CA -0.541 61.595 62.100 0.060 0.000 0.921 148 T CB -0.256 68.640 68.868 0.047 0.000 1.053 148 T HN 0.811 nan 8.240 nan 0.000 0.533 149 E N 0.172 120.441 120.200 0.115 0.000 2.392 149 E HA 0.500 4.808 4.350 -0.069 0.000 0.279 149 E C -1.502 175.198 176.600 0.168 0.000 0.964 149 E CA -1.297 55.186 56.400 0.139 0.000 0.777 149 E CB 1.429 31.236 29.700 0.179 0.000 1.249 149 E HN 0.002 nan 8.360 nan 0.000 0.449 150 K N 1.722 122.162 120.400 0.067 0.000 2.258 150 K HA 0.235 4.513 4.320 -0.069 0.000 0.264 150 K C -2.005 174.467 176.600 -0.213 0.000 1.007 150 K CA -1.389 54.854 56.287 -0.075 0.000 0.941 150 K CB 0.216 32.661 32.500 -0.092 0.000 0.966 150 K HN 0.407 nan 8.250 nan 0.000 0.480 151 P HA 0.079 nan 4.420 nan 0.000 0.272 151 P C -2.561 174.411 177.300 -0.547 0.000 1.240 151 P CA -1.202 61.195 63.100 -1.172 0.000 0.791 151 P CB -0.346 30.150 31.700 -2.006 0.000 0.978 152 P HA 0.078 nan 4.420 nan 0.000 0.269 152 P C -0.202 177.144 177.300 0.076 0.000 1.209 152 P CA 0.083 63.113 63.100 -0.116 0.000 0.776 152 P CB 0.387 32.005 31.700 -0.138 0.000 0.876 153 A N 1.502 124.386 122.820 0.107 0.000 2.508 153 A HA 0.349 4.628 4.320 -0.069 0.000 0.250 153 A C 0.678 178.272 177.584 0.016 0.000 1.208 153 A CA 0.546 52.601 52.037 0.030 0.000 0.960 153 A CB -0.044 18.926 19.000 -0.050 0.000 1.099 153 A HN 0.649 nan 8.150 nan 0.000 0.542 154 T N -4.718 109.953 114.554 0.194 0.000 2.816 154 T HA 0.485 4.794 4.350 -0.069 0.000 0.299 154 T C 0.465 175.349 174.700 0.308 0.000 1.230 154 T CA -0.611 61.569 62.100 0.133 0.000 1.007 154 T CB 1.278 70.192 68.868 0.077 0.000 1.289 154 T HN 0.062 nan 8.240 nan 0.000 0.508 155 R N 0.128 120.720 120.500 0.154 0.000 2.092 155 R HA 0.113 4.411 4.340 -0.069 0.000 0.231 155 R C 2.675 179.081 176.300 0.177 0.000 1.119 155 R CA 1.392 57.553 56.100 0.101 0.000 0.970 155 R CB -0.731 29.443 30.300 -0.210 0.000 0.864 155 R HN 0.774 nan 8.270 nan 0.000 0.440 156 A N 1.287 124.233 122.820 0.211 0.000 1.902 156 A HA -0.199 4.080 4.320 -0.069 0.000 0.217 156 A C 1.876 179.565 177.584 0.176 0.000 1.181 156 A CA 1.394 53.548 52.037 0.196 0.000 0.623 156 A CB -0.317 18.792 19.000 0.182 0.000 0.818 156 A HN 0.301 nan 8.150 nan 0.000 0.443 157 E N -1.510 118.796 120.200 0.176 0.000 2.110 157 E HA -0.157 4.152 4.350 -0.069 0.000 0.193 157 E C 1.731 178.444 176.600 0.187 0.000 0.988 157 E CA 1.070 57.567 56.400 0.162 0.000 0.804 157 E CB -0.241 29.538 29.700 0.131 0.000 0.745 157 E HN 0.720 nan 8.360 nan 0.000 0.458 158 F N 0.816 120.783 119.950 0.028 0.000 2.075 158 F HA -0.258 4.226 4.527 -0.071 0.000 0.297 158 F C 2.206 178.020 175.800 0.022 0.000 1.113 158 F CA 1.097 59.057 58.000 -0.066 0.000 1.218 158 F CB -0.034 38.785 39.000 -0.301 0.000 0.984 158 F HN -0.179 nan 8.300 nan 0.000 0.472 159 V N 0.229 120.339 119.914 0.328 0.000 2.295 159 V HA -0.338 3.740 4.120 -0.069 0.000 0.246 159 V C 1.968 178.158 176.094 0.160 0.000 1.049 159 V CA 2.309 64.740 62.300 0.218 0.000 1.024 159 V CB -0.714 31.194 31.823 0.142 0.000 0.648 159 V HN 0.381 nan 8.190 nan 0.000 0.447 160 D N -1.117 119.373 120.400 0.151 0.000 2.123 160 D HA -0.261 4.338 4.640 -0.069 0.000 0.196 160 D C 1.989 178.365 176.300 0.126 0.000 0.992 160 D CA 1.561 55.630 54.000 0.115 0.000 0.833 160 D CB -0.232 40.635 40.800 0.111 0.000 0.954 160 D HN 0.551 nan 8.370 nan 0.000 0.455 161 Y N 0.738 121.070 120.300 0.054 0.000 2.145 161 Y HA -0.136 4.373 4.550 -0.067 0.000 0.286 161 Y C 2.046 178.002 175.900 0.094 0.000 1.145 161 Y CA 1.561 59.713 58.100 0.087 0.000 1.148 161 Y CB -0.319 38.123 38.460 -0.031 0.000 0.981 161 Y HN 0.008 nan 8.280 nan 0.000 0.507 162 L N -0.055 121.231 121.223 0.106 0.000 2.079 162 L HA -0.238 4.061 4.340 -0.069 0.000 0.210 162 L C 2.321 179.178 176.870 -0.022 0.000 1.081 162 L CA 1.889 56.752 54.840 0.038 0.000 0.752 162 L CB -0.566 41.568 42.059 0.126 0.000 0.896 162 L HN 0.321 nan 8.230 nan 0.000 0.433 163 E N -0.220 119.975 120.200 -0.008 0.000 2.046 163 E HA -0.145 4.163 4.350 -0.069 0.000 0.190 163 E C 2.353 178.892 176.600 -0.102 0.000 0.982 163 E CA 0.677 57.058 56.400 -0.031 0.000 0.800 163 E CB 0.018 29.716 29.700 -0.004 0.000 0.756 163 E HN 0.366 nan 8.360 nan 0.000 0.449 164 R N 0.078 120.483 120.500 -0.158 0.000 2.120 164 R HA -0.069 4.230 4.340 -0.069 0.000 0.234 164 R C 1.015 176.998 176.300 -0.528 0.000 1.123 164 R CA 0.930 56.837 56.100 -0.322 0.000 0.975 164 R CB -0.052 30.037 30.300 -0.352 0.000 0.866 164 R HN 0.306 nan 8.270 nan 0.000 0.446 165 H N -1.033 117.833 119.070 -0.339 0.000 2.472 165 H HA 0.293 4.807 4.556 -0.069 0.000 0.287 165 H C 1.107 176.309 175.328 -0.209 0.000 1.112 165 H CA 0.133 55.971 56.048 -0.349 0.000 1.021 165 H CB 0.772 30.137 29.762 -0.661 0.000 1.635 165 H HN 0.200 nan 8.280 nan 0.000 0.559 166 A N 1.426 124.207 122.820 -0.067 0.000 1.892 166 A HA -0.252 4.027 4.320 -0.069 0.000 0.218 166 A C 2.258 179.864 177.584 0.038 0.000 1.188 166 A CA 1.680 53.715 52.037 -0.003 0.000 0.631 166 A CB -0.092 18.901 19.000 -0.012 0.000 0.822 166 A HN 0.289 nan 8.150 nan 0.000 0.447 167 K N -0.404 119.997 120.400 0.002 0.000 2.057 167 K HA -0.102 4.177 4.320 -0.069 0.000 0.206 167 K C 1.956 178.583 176.600 0.045 0.000 1.050 167 K CA 1.635 57.927 56.287 0.008 0.000 0.935 167 K CB -0.150 32.338 32.500 -0.021 0.000 0.715 167 K HN 0.642 nan 8.250 nan 0.000 0.439 168 E N 0.289 120.509 120.200 0.034 0.000 2.230 168 E HA -0.098 4.211 4.350 -0.069 0.000 0.192 168 E C 1.781 178.413 176.600 0.054 0.000 0.987 168 E CA 1.093 57.516 56.400 0.038 0.000 0.841 168 E CB 0.259 29.972 29.700 0.022 0.000 0.783 168 E HN 0.238 nan 8.360 nan 0.000 0.481 169 V N -1.331 118.615 119.914 0.053 0.000 3.541 169 V HA 0.039 4.118 4.120 -0.069 0.000 0.267 169 V C 0.696 176.837 176.094 0.079 0.000 1.213 169 V CA 0.125 62.465 62.300 0.067 0.000 1.149 169 V CB -0.842 31.017 31.823 0.061 0.000 0.822 169 V HN 0.111 nan 8.190 nan 0.000 0.462 170 H N 1.988 121.074 119.070 0.025 0.000 3.157 170 H HA 0.408 4.923 4.556 -0.069 0.000 0.299 170 H C 1.478 176.834 175.328 0.047 0.000 0.961 170 H CA 1.436 57.499 56.048 0.026 0.000 1.428 170 H CB 0.212 29.982 29.762 0.014 0.000 1.459 170 H HN 0.617 nan 8.280 nan 0.000 0.566 171 G N 4.480 113.082 108.800 -0.331 0.000 2.155 171 G HA2 -0.330 3.588 3.960 -0.069 0.000 0.257 171 G HA3 -0.330 3.588 3.960 -0.069 0.000 0.257 171 G C 0.810 175.750 174.900 0.067 0.000 0.983 171 G CA 0.530 45.564 45.100 -0.109 0.000 0.676 171 G HN 0.723 nan 8.290 nan 0.000 0.528 172 R N -0.344 120.186 120.500 0.051 0.000 2.662 172 R HA 0.439 4.737 4.340 -0.069 0.000 0.396 172 R C 0.663 176.973 176.300 0.017 0.000 1.096 172 R CA 0.304 56.535 56.100 0.217 0.000 1.081 172 R CB 0.348 30.774 30.300 0.211 0.000 1.382 172 R HN 0.672 nan 8.270 nan 0.000 0.580 173 I N -3.157 117.265 120.570 -0.247 0.000 2.785 173 I HA 0.916 5.045 4.170 -0.069 0.000 0.302 173 I C -0.924 174.858 176.117 -0.559 0.000 1.069 173 I CA -1.205 59.924 61.300 -0.284 0.000 1.045 173 I CB 2.339 40.330 38.000 -0.015 0.000 1.236 173 I HN -0.117 nan 8.210 nan 0.000 0.429 174 A N 2.755 125.315 122.820 -0.432 0.000 2.556 174 A HA 0.913 5.191 4.320 -0.069 0.000 0.294 174 A C -0.627 176.939 177.584 -0.030 0.000 1.091 174 A CA -0.501 51.348 52.037 -0.312 0.000 0.704 174 A CB 2.029 20.754 19.000 -0.458 0.000 1.300 174 A HN 0.911 nan 8.150 nan 0.000 0.406 175 T N -0.867 113.741 114.554 0.089 0.000 2.739 175 T HA 0.553 4.861 4.350 -0.069 0.000 0.303 175 T C -1.491 173.344 174.700 0.225 0.000 1.389 175 T CA -0.349 61.846 62.100 0.160 0.000 1.001 175 T CB 0.457 69.498 68.868 0.288 0.000 1.436 175 T HN 0.458 nan 8.240 nan 0.000 0.500 176 Y N 1.912 122.340 120.300 0.214 0.000 2.610 176 Y HA 0.166 4.674 4.550 -0.070 0.000 0.332 176 Y C 1.050 177.065 175.900 0.193 0.000 1.201 176 Y CA 0.072 58.279 58.100 0.178 0.000 1.465 176 Y CB 0.469 38.987 38.460 0.097 0.000 1.283 176 Y HN 0.486 nan 8.280 nan 0.000 0.563 177 D N 4.918 125.539 120.400 0.369 0.000 2.344 177 D HA -0.003 4.596 4.640 -0.069 0.000 0.253 177 D C 0.887 177.182 176.300 -0.008 0.000 1.255 177 D CA -0.064 54.087 54.000 0.251 0.000 0.894 177 D CB 0.285 41.212 40.800 0.213 0.000 1.067 177 D HN 0.606 nan 8.370 nan 0.000 0.492 178 I N 0.636 120.948 120.570 -0.431 0.000 3.001 178 I HA -0.048 4.080 4.170 -0.069 0.000 0.268 178 I C 1.170 177.153 176.117 -0.222 0.000 1.267 178 I CA 0.561 61.598 61.300 -0.438 0.000 1.472 178 I CB 0.029 37.550 38.000 -0.798 0.000 1.089 178 I HN 0.205 nan 8.210 nan 0.000 0.468 179 E N 1.474 121.585 120.200 -0.148 0.000 2.152 179 E HA -0.079 4.229 4.350 -0.069 0.000 0.192 179 E C 1.911 178.481 176.600 -0.049 0.000 0.983 179 E CA 0.797 57.167 56.400 -0.049 0.000 0.818 179 E CB 0.087 29.814 29.700 0.045 0.000 0.758 179 E HN 0.594 nan 8.360 nan 0.000 0.467 180 R N -0.165 120.324 120.500 -0.018 0.000 2.335 180 R HA 0.153 4.452 4.340 -0.069 0.000 0.210 180 R C 0.552 176.842 176.300 -0.017 0.000 0.892 180 R CA 0.023 56.123 56.100 -0.001 0.000 1.048 180 R CB 0.893 31.223 30.300 0.049 0.000 1.067 180 R HN -0.155 nan 8.270 nan 0.000 0.524 181 S N -0.405 115.263 115.700 -0.053 0.000 2.596 181 S HA 0.335 4.763 4.470 -0.069 0.000 0.318 181 S C 0.905 175.366 174.600 -0.231 0.000 1.097 181 S CA -0.662 57.459 58.200 -0.131 0.000 1.080 181 S CB 1.626 64.731 63.200 -0.158 0.000 0.991 181 S HN 0.294 nan 8.310 nan 0.000 0.471 182 G N 3.346 112.008 108.800 -0.230 0.000 2.422 182 G HA2 -0.123 3.795 3.960 -0.069 0.000 0.218 182 G HA3 -0.123 3.795 3.960 -0.069 0.000 0.218 182 G C 1.367 176.070 174.900 -0.328 0.000 1.146 182 G CA 0.990 45.942 45.100 -0.247 0.000 0.769 182 G HN 0.679 nan 8.290 nan 0.000 0.547 183 V N 1.312 120.934 119.914 -0.488 0.000 2.427 183 V HA 0.014 4.092 4.120 -0.069 0.000 0.248 183 V C 2.930 178.449 176.094 -0.958 0.000 1.051 183 V CA 2.405 64.247 62.300 -0.763 0.000 1.048 183 V CB -0.655 30.687 31.823 -0.801 0.000 0.666 183 V HN 0.377 nan 8.190 nan 0.000 0.456 184 G N -0.992 107.241 108.800 -0.945 0.000 2.446 184 G HA2 -0.347 3.571 3.960 -0.069 0.000 0.217 184 G HA3 -0.347 3.571 3.960 -0.069 0.000 0.217 184 G C 1.552 176.243 174.900 -0.349 0.000 1.168 184 G CA 1.134 45.856 45.100 -0.631 0.000 0.771 184 G HN 0.546 nan 8.290 nan 0.000 0.551 185 F N 0.948 120.645 119.950 -0.421 0.000 2.095 185 F HA -0.095 4.391 4.527 -0.068 0.000 0.298 185 F C 2.335 177.979 175.800 -0.261 0.000 1.104 185 F CA 1.614 59.412 58.000 -0.337 0.000 1.232 185 F CB -0.346 38.470 39.000 -0.306 0.000 0.987 185 F HN 0.125 nan 8.300 nan 0.000 0.475 186 L N -0.229 120.839 121.223 -0.258 0.000 2.012 186 L HA -0.238 4.061 4.340 -0.069 0.000 0.210 186 L C 2.191 178.922 176.870 -0.231 0.000 1.073 186 L CA 1.932 56.616 54.840 -0.259 0.000 0.748 186 L CB -1.266 40.601 42.059 -0.321 0.000 0.891 186 L HN 0.121 nan 8.230 nan 0.000 0.431 187 F N -0.981 118.813 119.950 -0.259 0.000 2.134 187 F HA -0.233 4.253 4.527 -0.068 0.000 0.299 187 F C 2.511 178.171 175.800 -0.233 0.000 1.097 187 F CA 1.737 59.606 58.000 -0.219 0.000 1.264 187 F CB -1.130 37.747 39.000 -0.205 0.000 1.001 187 F HN 0.234 nan 8.300 nan 0.000 0.479 188 M N 0.614 120.131 119.600 -0.137 0.000 2.117 188 M HA -0.166 4.272 4.480 -0.069 0.000 0.262 188 M C 2.453 178.580 176.300 -0.288 0.000 1.065 188 M CA 2.095 57.262 55.300 -0.221 0.000 1.114 188 M CB -0.779 31.603 32.600 -0.363 0.000 1.361 188 M HN 0.124 nan 8.290 nan 0.000 0.408 189 S N -0.051 115.369 115.700 -0.468 0.000 2.368 189 S HA -0.141 4.288 4.470 -0.069 0.000 0.225 189 S C 2.050 176.559 174.600 -0.152 0.000 1.030 189 S CA 0.914 58.893 58.200 -0.367 0.000 0.999 189 S CB -0.531 62.376 63.200 -0.490 0.000 0.844 189 S HN 0.494 nan 8.310 nan 0.000 0.459 190 R N 1.773 122.213 120.500 -0.101 0.000 2.075 190 R HA 0.074 4.372 4.340 -0.069 0.000 0.232 190 R C 1.888 178.153 176.300 -0.058 0.000 1.126 190 R CA 1.331 57.403 56.100 -0.047 0.000 0.963 190 R CB -1.486 28.823 30.300 0.013 0.000 0.858 190 R HN 0.488 nan 8.270 nan 0.000 0.435 191 D N 0.887 121.272 120.400 -0.024 0.000 2.116 191 D HA -0.203 4.395 4.640 -0.069 0.000 0.193 191 D C 1.836 178.124 176.300 -0.020 0.000 0.998 191 D CA 1.174 55.191 54.000 0.029 0.000 0.836 191 D CB -0.168 40.668 40.800 0.061 0.000 0.951 191 D HN 0.309 nan 8.370 nan 0.000 0.449 192 Q N 0.347 120.105 119.800 -0.069 0.000 2.170 192 Q HA -0.168 4.130 4.340 -0.069 0.000 0.203 192 Q C 1.766 177.761 176.000 -0.008 0.000 0.976 192 Q CA 1.169 56.946 55.803 -0.043 0.000 0.858 192 Q CB 0.107 28.843 28.738 -0.003 0.000 0.907 192 Q HN 0.365 nan 8.270 nan 0.000 0.433 193 E N -0.509 119.666 120.200 -0.041 0.000 2.150 193 E HA -0.169 4.140 4.350 -0.069 0.000 0.193 193 E C 2.063 178.607 176.600 -0.093 0.000 0.985 193 E CA 0.725 57.094 56.400 -0.053 0.000 0.814 193 E CB 0.215 29.877 29.700 -0.064 0.000 0.752 193 E HN 0.391 nan 8.360 nan 0.000 0.466 194 Q N -0.785 118.912 119.800 -0.172 0.000 2.163 194 Q HA 0.030 4.329 4.340 -0.069 0.000 0.198 194 Q C 0.172 176.102 176.000 -0.118 0.000 0.954 194 Q CA 0.653 56.275 55.803 -0.301 0.000 0.851 194 Q CB 0.286 28.490 28.738 -0.891 0.000 0.928 194 Q HN 0.110 nan 8.270 nan 0.000 0.459 195 F N 0.252 120.060 119.950 -0.238 0.000 2.771 195 F HA 0.471 4.957 4.527 -0.068 0.000 0.365 195 F C 0.986 176.753 175.800 -0.055 0.000 1.169 195 F CA -0.853 57.080 58.000 -0.111 0.000 1.093 195 F CB 1.296 40.289 39.000 -0.011 0.000 1.363 195 F HN -0.004 nan 8.300 nan 0.000 0.496 196 G N 2.040 110.744 108.800 -0.159 0.000 2.443 196 G HA2 -0.223 3.695 3.960 -0.069 0.000 0.219 196 G HA3 -0.223 3.695 3.960 -0.069 0.000 0.219 196 G C 0.895 175.745 174.900 -0.084 0.000 1.131 196 G CA 0.601 45.658 45.100 -0.071 0.000 0.775 196 G HN 0.517 nan 8.290 nan 0.000 0.547 197 D N -0.335 119.845 120.400 -0.366 0.000 2.370 197 D HA 0.110 4.708 4.640 -0.069 0.000 0.230 197 D C 1.883 178.136 176.300 -0.079 0.000 1.143 197 D CA -0.457 53.394 54.000 -0.249 0.000 0.834 197 D CB -0.040 40.545 40.800 -0.358 0.000 0.944 197 D HN 0.133 nan 8.370 nan 0.000 0.504 198 I N -0.556 120.033 120.570 0.032 0.000 2.423 198 I HA -0.161 3.968 4.170 -0.069 0.000 0.254 198 I C 1.215 177.209 176.117 -0.206 0.000 1.151 198 I CA 1.336 62.682 61.300 0.077 0.000 1.421 198 I CB -0.171 37.738 38.000 -0.151 0.000 1.079 198 I HN 0.192 nan 8.210 nan 0.000 0.431 199 W N -0.050 121.316 121.300 0.110 0.000 2.425 199 W HA -0.109 4.511 4.660 -0.066 0.000 0.277 199 W C 2.734 179.270 176.519 0.028 0.000 1.231 199 W CA 0.908 58.288 57.345 0.059 0.000 1.248 199 W CB -0.725 28.758 29.460 0.039 0.000 1.117 199 W HN -0.042 nan 8.180 nan 0.000 0.568 200 S N 0.520 116.337 115.700 0.195 0.000 2.370 200 S HA -0.194 4.235 4.470 -0.069 0.000 0.226 200 S C 1.866 176.506 174.600 0.068 0.000 1.033 200 S CA 1.619 59.889 58.200 0.116 0.000 1.011 200 S CB -0.704 62.551 63.200 0.091 0.000 0.852 200 S HN 0.068 nan 8.310 nan 0.000 0.457 201 V N 2.223 122.160 119.914 0.038 0.000 2.307 201 V HA -0.132 3.947 4.120 -0.069 0.000 0.245 201 V C 2.193 178.194 176.094 -0.155 0.000 1.045 201 V CA 1.201 63.441 62.300 -0.099 0.000 1.024 201 V CB -0.646 31.046 31.823 -0.219 0.000 0.651 201 V HN 0.401 nan 8.190 nan 0.000 0.449 202 I N 0.123 120.630 120.570 -0.104 0.000 2.226 202 I HA -0.200 3.929 4.170 -0.069 0.000 0.245 202 I C 2.398 178.476 176.117 -0.065 0.000 1.100 202 I CA 1.565 62.808 61.300 -0.094 0.000 1.374 202 I CB -1.299 36.704 38.000 0.004 0.000 1.057 202 I HN 0.360 nan 8.210 nan 0.000 0.413 203 K N 0.806 121.218 120.400 0.021 0.000 2.026 203 K HA -0.115 4.163 4.320 -0.069 0.000 0.208 203 K C 2.221 178.815 176.600 -0.010 0.000 1.048 203 K CA 1.599 57.894 56.287 0.013 0.000 0.929 203 K CB -0.208 32.325 32.500 0.055 0.000 0.713 203 K HN 0.295 nan 8.250 nan 0.000 0.439 204 A N 1.198 124.017 122.820 -0.003 0.000 1.933 204 A HA -0.171 4.108 4.320 -0.069 0.000 0.218 204 A C 2.112 179.692 177.584 -0.006 0.000 1.175 204 A CA 1.498 53.541 52.037 0.010 0.000 0.628 204 A CB -0.427 18.594 19.000 0.034 0.000 0.814 204 A HN 0.204 nan 8.150 nan 0.000 0.444 205 M N -0.818 118.747 119.600 -0.057 0.000 2.132 205 M HA -0.086 4.352 4.480 -0.069 0.000 0.263 205 M C 2.319 178.563 176.300 -0.093 0.000 1.065 205 M CA 1.368 56.624 55.300 -0.074 0.000 1.122 205 M CB -0.522 31.987 32.600 -0.152 0.000 1.365 205 M HN 0.524 nan 8.290 nan 0.000 0.411 206 G N -0.112 108.622 108.800 -0.109 0.000 2.422 206 G HA2 -0.147 3.772 3.960 -0.069 0.000 0.218 206 G HA3 -0.147 3.772 3.960 -0.069 0.000 0.218 206 G C 1.573 176.441 174.900 -0.053 0.000 1.146 206 G CA 0.938 45.972 45.100 -0.110 0.000 0.769 206 G HN 0.543 nan 8.290 nan 0.000 0.547 207 A N 0.787 123.597 122.820 -0.017 0.000 2.015 207 A HA 0.392 4.670 4.320 -0.069 0.000 0.219 207 A C 2.474 180.105 177.584 0.077 0.000 1.163 207 A CA 1.865 53.923 52.037 0.036 0.000 0.646 207 A CB -0.357 18.663 19.000 0.033 0.000 0.806 207 A HN 0.789 nan 8.150 nan 0.000 0.448 208 A N -1.411 121.410 122.820 0.002 0.000 2.337 208 A HA 0.444 4.723 4.320 -0.069 0.000 0.227 208 A C 1.516 178.872 177.584 -0.380 0.000 1.259 208 A CA 0.891 52.898 52.037 -0.051 0.000 0.870 208 A CB -1.073 17.927 19.000 -0.001 0.000 0.927 208 A HN 1.837 nan 8.150 nan 0.000 0.497 209 G N -0.520 108.054 108.800 -0.376 0.000 2.246 209 G HA2 -0.137 3.781 3.960 -0.069 0.000 0.273 209 G HA3 -0.137 3.781 3.960 -0.069 0.000 0.273 209 G C 0.313 175.047 174.900 -0.277 0.000 1.055 209 G CA 0.271 45.096 45.100 -0.459 0.000 0.851 209 G HN 1.326 nan 8.290 nan 0.000 0.500 210 V N 0.277 120.075 119.914 -0.193 0.000 2.617 210 V HA 0.311 4.390 4.120 -0.069 0.000 0.304 210 V C 0.682 176.697 176.094 -0.132 0.000 1.040 210 V CA 0.051 62.257 62.300 -0.158 0.000 1.149 210 V CB 0.488 32.242 31.823 -0.114 0.000 0.914 210 V HN 0.332 nan 8.190 nan 0.000 0.487 211 K N 6.352 126.666 120.400 -0.144 0.000 2.172 211 K HA 0.484 4.763 4.320 -0.069 0.000 0.276 211 K C -0.478 176.112 176.600 -0.018 0.000 1.013 211 K CA -0.301 55.944 56.287 -0.070 0.000 0.913 211 K CB 1.642 34.200 32.500 0.097 0.000 1.055 211 K HN 0.710 nan 8.250 nan 0.000 0.461 212 V N 0.417 120.267 119.914 -0.107 0.000 2.628 212 V HA 0.645 4.724 4.120 -0.069 0.000 0.306 212 V C -1.121 174.853 176.094 -0.199 0.000 1.045 212 V CA -0.804 61.517 62.300 0.035 0.000 0.905 212 V CB 0.960 32.918 31.823 0.225 0.000 0.997 212 V HN 0.649 nan 8.190 nan 0.000 0.436 213 Y N 1.573 121.956 120.300 0.138 0.000 2.581 213 Y HA 0.553 5.061 4.550 -0.069 0.000 0.345 213 Y C 1.340 177.346 175.900 0.177 0.000 1.036 213 Y CA -0.211 57.962 58.100 0.120 0.000 1.042 213 Y CB 2.694 41.195 38.460 0.069 0.000 1.289 213 Y HN 0.748 nan 8.280 nan 0.000 0.471 214 S N -1.403 114.492 115.700 0.326 0.000 2.528 214 S HA 0.080 4.508 4.470 -0.069 0.000 0.219 214 S C 0.396 175.233 174.600 0.395 0.000 0.985 214 S CA 0.630 59.013 58.200 0.306 0.000 0.914 214 S CB -0.356 62.957 63.200 0.189 0.000 0.776 214 S HN 0.720 nan 8.310 nan 0.000 0.526 215 T N -2.344 112.399 114.554 0.315 0.000 2.900 215 T HA 0.587 4.896 4.350 -0.069 0.000 0.295 215 T C 0.579 175.288 174.700 0.016 0.000 1.044 215 T CA -0.502 61.760 62.100 0.270 0.000 0.995 215 T CB 1.723 70.720 68.868 0.215 0.000 1.072 215 T HN -0.126 nan 8.240 nan 0.000 0.473 216 S N 1.196 116.924 115.700 0.046 0.000 2.368 216 S HA -0.120 4.309 4.470 -0.069 0.000 0.225 216 S C 2.361 176.944 174.600 -0.028 0.000 1.030 216 S CA 1.740 59.902 58.200 -0.063 0.000 0.999 216 S CB -0.609 62.694 63.200 0.171 0.000 0.844 216 S HN 0.961 nan 8.310 nan 0.000 0.459 217 S N 2.257 118.010 115.700 0.089 0.000 2.383 217 S HA -0.056 4.373 4.470 -0.069 0.000 0.229 217 S C 2.032 176.531 174.600 -0.168 0.000 1.030 217 S CA 1.001 59.200 58.200 -0.002 0.000 1.002 217 S CB -0.648 62.622 63.200 0.117 0.000 0.829 217 S HN 0.513 nan 8.310 nan 0.000 0.467 218 A N 1.887 124.627 122.820 -0.133 0.000 1.902 218 A HA 0.096 4.375 4.320 -0.069 0.000 0.217 218 A C 2.226 179.523 177.584 -0.478 0.000 1.181 218 A CA 1.434 53.323 52.037 -0.246 0.000 0.623 218 A CB -0.772 18.146 19.000 -0.136 0.000 0.818 218 A HN 0.580 nan 8.150 nan 0.000 0.443 219 I N -0.560 119.744 120.570 -0.444 0.000 2.202 219 I HA -0.221 3.908 4.170 -0.069 0.000 0.242 219 I C 2.374 178.275 176.117 -0.360 0.000 1.091 219 I CA 0.940 62.026 61.300 -0.356 0.000 1.368 219 I CB -0.308 37.543 38.000 -0.247 0.000 1.058 219 I HN 0.271 nan 8.210 nan 0.000 0.410 220 L N 0.417 121.339 121.223 -0.501 0.000 2.042 220 L HA -0.244 4.054 4.340 -0.069 0.000 0.210 220 L C 2.518 178.664 176.870 -1.206 0.000 1.076 220 L CA 1.554 55.883 54.840 -0.851 0.000 0.749 220 L CB -0.588 40.874 42.059 -0.995 0.000 0.893 220 L HN 0.260 nan 8.230 nan 0.000 0.432 221 E N -0.191 119.371 120.200 -1.064 0.000 2.070 221 E HA -0.263 4.046 4.350 -0.069 0.000 0.197 221 E C 2.344 178.692 176.600 -0.420 0.000 1.004 221 E CA 1.455 57.481 56.400 -0.625 0.000 0.805 221 E CB -0.051 29.482 29.700 -0.278 0.000 0.744 221 E HN 0.428 nan 8.360 nan 0.000 0.451 222 R N -0.016 120.207 120.500 -0.462 0.000 2.119 222 R HA -0.022 4.276 4.340 -0.069 0.000 0.222 222 R C 2.399 178.452 176.300 -0.412 0.000 1.088 222 R CA 0.665 56.440 56.100 -0.542 0.000 0.984 222 R CB -0.035 29.693 30.300 -0.954 0.000 0.884 222 R HN 0.029 nan 8.270 nan 0.000 0.447 223 V N 0.212 119.987 119.914 -0.232 0.000 2.358 223 V HA -0.238 3.840 4.120 -0.069 0.000 0.246 223 V C 2.278 178.285 176.094 -0.144 0.000 1.047 223 V CA 1.969 64.208 62.300 -0.102 0.000 1.035 223 V CB -0.415 31.385 31.823 -0.039 0.000 0.658 223 V HN 0.321 nan 8.190 nan 0.000 0.452 224 S N 1.046 116.619 115.700 -0.211 0.000 2.383 224 S HA -0.223 4.206 4.470 -0.069 0.000 0.229 224 S C 1.501 176.128 174.600 0.045 0.000 1.030 224 S CA 2.002 60.187 58.200 -0.025 0.000 1.002 224 S CB -0.379 62.838 63.200 0.027 0.000 0.829 224 S HN 0.911 nan 8.310 nan 0.000 0.467 225 D N -1.650 118.678 120.400 -0.120 0.000 2.440 225 D HA 0.324 4.922 4.640 -0.069 0.000 0.216 225 D C 1.057 177.144 176.300 -0.355 0.000 1.150 225 D CA 0.649 54.577 54.000 -0.120 0.000 0.832 225 D CB -0.388 40.370 40.800 -0.070 0.000 0.992 225 D HN 0.413 nan 8.370 nan 0.000 0.502 226 G N 0.963 109.322 108.800 -0.736 0.000 2.159 226 G HA2 -0.400 3.519 3.960 -0.069 0.000 0.256 226 G HA3 -0.400 3.519 3.960 -0.069 0.000 0.256 226 G C 1.219 175.881 174.900 -0.397 0.000 0.977 226 G CA 0.284 44.773 45.100 -1.017 0.000 0.652 226 G HN 0.389 nan 8.290 nan 0.000 0.531 227 R N -1.229 119.064 120.500 -0.346 0.000 2.096 227 R HA 0.084 4.383 4.340 -0.069 0.000 0.235 227 R C 0.513 176.705 176.300 -0.179 0.000 1.127 227 R CA 1.203 57.111 56.100 -0.319 0.000 0.968 227 R CB -0.086 29.908 30.300 -0.510 0.000 0.861 227 R HN 0.353 nan 8.270 nan 0.000 0.440 228 F N -1.130 118.748 119.950 -0.119 0.000 2.492 228 F HA 0.144 4.629 4.527 -0.070 0.000 0.327 228 F C 1.133 176.919 175.800 -0.023 0.000 1.079 228 F CA -1.755 56.213 58.000 -0.054 0.000 0.967 228 F CB 1.525 40.493 39.000 -0.054 0.000 1.169 228 F HN -0.307 nan 8.300 nan 0.000 0.472 229 V N -0.125 119.949 119.914 0.266 0.000 2.992 229 V HA 0.357 4.435 4.120 -0.069 0.000 0.250 229 V C 0.151 176.442 176.094 0.329 0.000 1.090 229 V CA 0.705 63.180 62.300 0.292 0.000 1.101 229 V CB -0.147 31.799 31.823 0.206 0.000 0.743 229 V HN 0.495 nan 8.190 nan 0.000 0.468 230 L N 0.298 121.639 121.223 0.197 0.000 2.472 230 L HA 0.867 5.165 4.340 -0.069 0.000 0.260 230 L C -0.146 176.793 176.870 0.115 0.000 0.963 230 L CA -0.111 54.802 54.840 0.121 0.000 0.829 230 L CB 2.161 44.175 42.059 -0.074 0.000 1.348 230 L HN 0.201 nan 8.230 nan 0.000 0.408 231 G N 0.438 109.320 108.800 0.137 0.000 2.524 231 G HA2 0.557 4.475 3.960 -0.069 0.000 0.310 231 G HA3 0.557 4.475 3.960 -0.069 0.000 0.310 231 G C -2.414 172.597 174.900 0.185 0.000 1.279 231 G CA -0.340 44.824 45.100 0.107 0.000 0.974 231 G HN 0.389 nan 8.290 nan 0.000 0.484 232 Y N 1.632 121.920 120.300 -0.020 0.000 2.364 232 Y HA 0.417 4.926 4.550 -0.069 0.000 0.340 232 Y C 0.422 176.313 175.900 -0.015 0.000 0.975 232 Y CA -0.956 57.087 58.100 -0.096 0.000 1.089 232 Y CB 1.527 39.755 38.460 -0.386 0.000 1.192 232 Y HN 0.606 nan 8.280 nan 0.000 0.454 233 N N 3.833 122.145 118.700 -0.646 0.000 2.758 233 N HA -0.168 4.531 4.740 -0.069 0.000 0.248 233 N C -1.312 174.123 175.510 -0.125 0.000 1.076 233 N CA 0.854 53.572 53.050 -0.553 0.000 0.696 233 N CB -1.008 37.181 38.487 -0.496 0.000 0.979 233 N HN 0.436 nan 8.380 nan 0.000 0.550 234 I N 0.549 121.043 120.570 -0.126 0.000 2.532 234 I HA 0.198 4.326 4.170 -0.069 0.000 0.292 234 I C 1.352 177.467 176.117 -0.003 0.000 1.014 234 I CA -0.710 60.562 61.300 -0.046 0.000 1.340 234 I CB 0.598 38.557 38.000 -0.068 0.000 1.422 234 I HN 0.050 nan 8.210 nan 0.000 0.528 235 L N 4.867 126.139 121.223 0.082 0.000 2.562 235 L HA 0.075 4.373 4.340 -0.069 0.000 0.271 235 L C 1.664 178.529 176.870 -0.008 0.000 1.167 235 L CA -0.023 54.816 54.840 -0.001 0.000 0.917 235 L CB 0.251 42.161 42.059 -0.249 0.000 1.187 235 L HN 0.859 nan 8.230 nan 0.000 0.482 236 G N 1.669 110.448 108.800 -0.034 0.000 2.432 236 G HA2 -0.247 3.672 3.960 -0.069 0.000 0.219 236 G HA3 -0.247 3.672 3.960 -0.069 0.000 0.219 236 G C 1.603 176.543 174.900 0.068 0.000 1.135 236 G CA 0.849 45.944 45.100 -0.007 0.000 0.767 236 G HN 0.723 nan 8.290 nan 0.000 0.550 237 S N 0.258 116.008 115.700 0.084 0.000 2.345 237 S HA -0.150 4.278 4.470 -0.069 0.000 0.220 237 S C 2.166 176.968 174.600 0.336 0.000 1.031 237 S CA 1.250 59.560 58.200 0.183 0.000 0.996 237 S CB -0.673 62.639 63.200 0.186 0.000 0.882 237 S HN 0.300 nan 8.310 nan 0.000 0.445 238 Y N 2.602 122.988 120.300 0.143 0.000 2.181 238 Y HA 0.134 4.642 4.550 -0.069 0.000 0.288 238 Y C 3.103 179.118 175.900 0.192 0.000 1.146 238 Y CA -0.132 58.072 58.100 0.174 0.000 1.164 238 Y CB -1.571 36.990 38.460 0.169 0.000 0.982 238 Y HN 0.397 nan 8.280 nan 0.000 0.515 239 A N 0.210 123.202 122.820 0.287 0.000 1.908 239 A HA -0.145 4.133 4.320 -0.069 0.000 0.218 239 A C 2.575 180.291 177.584 0.220 0.000 1.181 239 A CA 2.219 54.375 52.037 0.199 0.000 0.627 239 A CB -1.147 17.908 19.000 0.091 0.000 0.818 239 A HN 0.378 nan 8.150 nan 0.000 0.445 240 A N -0.208 122.722 122.820 0.184 0.000 1.902 240 A HA -0.181 4.098 4.320 -0.069 0.000 0.217 240 A C 1.840 179.525 177.584 0.169 0.000 1.181 240 A CA 2.159 54.286 52.037 0.151 0.000 0.623 240 A CB -0.732 18.340 19.000 0.121 0.000 0.818 240 A HN 0.588 nan 8.150 nan 0.000 0.443 241 D N -1.623 118.898 120.400 0.201 0.000 2.097 241 D HA -0.201 4.398 4.640 -0.069 0.000 0.195 241 D C 1.747 178.148 176.300 0.169 0.000 0.989 241 D CA 1.324 55.420 54.000 0.160 0.000 0.827 241 D CB -0.255 40.640 40.800 0.159 0.000 0.966 241 D HN 0.577 nan 8.370 nan 0.000 0.456 242 W N 1.446 122.811 121.300 0.107 0.000 2.333 242 W HA -0.174 4.444 4.660 -0.071 0.000 0.316 242 W C 2.144 178.772 176.519 0.182 0.000 1.215 242 W CA 2.086 59.520 57.345 0.148 0.000 1.278 242 W CB -0.768 28.739 29.460 0.078 0.000 1.154 242 W HN 0.118 nan 8.180 nan 0.000 0.486 243 A N 0.448 123.504 122.820 0.394 0.000 2.019 243 A HA -0.214 4.065 4.320 -0.069 0.000 0.219 243 A C 2.098 179.751 177.584 0.115 0.000 1.164 243 A CA 2.407 54.594 52.037 0.249 0.000 0.644 243 A CB -1.197 17.895 19.000 0.154 0.000 0.805 243 A HN 0.382 nan 8.150 nan 0.000 0.449 244 S N -0.738 115.008 115.700 0.076 0.000 2.442 244 S HA -0.115 4.314 4.470 -0.069 0.000 0.236 244 S C 1.709 176.268 174.600 -0.068 0.000 1.007 244 S CA 1.401 59.606 58.200 0.009 0.000 0.965 244 S CB -0.231 62.975 63.200 0.010 0.000 0.773 244 S HN 0.639 nan 8.310 nan 0.000 0.504 245 R N -0.776 119.638 120.500 -0.143 0.000 2.487 245 R HA 0.272 4.570 4.340 -0.069 0.000 0.272 245 R C -0.621 175.312 176.300 -0.612 0.000 0.928 245 R CA 0.016 55.891 56.100 -0.375 0.000 1.077 245 R CB 0.539 30.534 30.300 -0.508 0.000 1.265 245 R HN 0.499 nan 8.270 nan 0.000 0.537 246 H N 0.275 119.301 119.070 -0.073 0.000 2.991 246 H HA 0.168 4.682 4.556 -0.070 0.000 0.304 246 H C -1.937 173.449 175.328 0.096 0.000 1.040 246 H CA -1.864 54.208 56.048 0.040 0.000 1.410 246 H CB 1.666 31.531 29.762 0.173 0.000 1.529 246 H HN -0.114 nan 8.280 nan 0.000 0.509 247 P HA -0.102 nan 4.420 nan 0.000 0.226 247 P C 0.259 177.593 177.300 0.057 0.000 1.153 247 P CA 0.818 63.958 63.100 0.067 0.000 0.777 247 P CB 0.606 32.325 31.700 0.031 0.000 0.794 248 D N -0.418 120.042 120.400 0.101 0.000 2.363 248 D HA 0.010 4.608 4.640 -0.069 0.000 0.220 248 D C 0.426 176.732 176.300 0.010 0.000 0.994 248 D CA 0.347 54.370 54.000 0.038 0.000 0.890 248 D CB -0.106 40.757 40.800 0.106 0.000 0.906 248 D HN 0.066 nan 8.370 nan 0.000 0.530 249 V N 1.122 121.072 119.914 0.060 0.000 2.408 249 V HA 0.501 4.579 4.120 -0.069 0.000 0.267 249 V C 1.004 176.973 176.094 -0.209 0.000 1.047 249 V CA -0.542 61.736 62.300 -0.038 0.000 0.937 249 V CB 1.080 32.970 31.823 0.111 0.000 0.999 249 V HN 0.018 nan 8.190 nan 0.000 0.472 250 G N 4.734 113.176 108.800 -0.597 0.000 2.434 250 G HA2 0.796 4.714 3.960 -0.069 0.000 0.330 250 G HA3 0.796 4.714 3.960 -0.069 0.000 0.330 250 G C -0.997 173.652 174.900 -0.419 0.000 1.155 250 G CA -0.621 43.969 45.100 -0.850 0.000 0.917 250 G HN 0.587 nan 8.290 nan 0.000 0.493 251 I N 0.052 120.609 120.570 -0.021 0.000 2.647 251 I HA 0.491 4.620 4.170 -0.069 0.000 0.295 251 I C -0.538 175.683 176.117 0.174 0.000 1.078 251 I CA -1.170 60.189 61.300 0.099 0.000 1.048 251 I CB 2.595 40.617 38.000 0.037 0.000 1.239 251 I HN 0.419 nan 8.210 nan 0.000 0.421 252 V N 4.141 124.117 119.914 0.103 0.000 2.623 252 V HA 0.576 4.655 4.120 -0.069 0.000 0.304 252 V C -1.128 174.829 176.094 -0.230 0.000 1.054 252 V CA -0.788 61.488 62.300 -0.041 0.000 0.882 252 V CB 1.732 33.522 31.823 -0.056 0.000 1.002 252 V HN 0.509 nan 8.190 nan 0.000 0.424 253 L N 7.593 128.668 121.223 -0.247 0.000 2.325 253 L HA 0.523 4.822 4.340 -0.069 0.000 0.284 253 L C -2.102 174.493 176.870 -0.459 0.000 1.089 253 L CA -1.117 53.507 54.840 -0.360 0.000 0.836 253 L CB 0.722 42.591 42.059 -0.317 0.000 1.184 253 L HN 0.548 nan 8.230 nan 0.000 0.444 254 P HA 0.021 nan 4.420 nan 0.000 0.262 254 P C 0.069 177.115 177.300 -0.425 0.000 1.182 254 P CA 0.121 62.761 63.100 -0.767 0.000 0.761 254 P CB 0.530 31.607 31.700 -1.039 0.000 0.795 255 K N 1.963 122.197 120.400 -0.276 0.000 2.243 255 K HA -0.090 4.188 4.320 -0.069 0.000 0.201 255 K C 1.312 177.858 176.600 -0.091 0.000 1.051 255 K CA 1.132 57.336 56.287 -0.138 0.000 0.970 255 K CB -0.052 32.402 32.500 -0.077 0.000 0.755 255 K HN 0.563 nan 8.250 nan 0.000 0.465 256 D N 0.307 120.637 120.400 -0.118 0.000 2.097 256 D HA -0.168 4.430 4.640 -0.069 0.000 0.197 256 D C 0.550 176.902 176.300 0.086 0.000 0.984 256 D CA 1.258 55.255 54.000 -0.005 0.000 0.826 256 D CB -0.277 40.532 40.800 0.014 0.000 0.973 256 D HN 0.323 nan 8.370 nan 0.000 0.460 257 Y N -3.552 116.658 120.300 -0.150 0.000 2.620 257 Y HA 0.585 5.092 4.550 -0.072 0.000 0.331 257 Y C -1.529 174.226 175.900 -0.241 0.000 1.173 257 Y CA -1.336 56.670 58.100 -0.157 0.000 1.076 257 Y CB 0.895 39.284 38.460 -0.118 0.000 1.336 257 Y HN -0.256 nan 8.280 nan 0.000 0.459 258 T N 3.049 117.527 114.554 -0.128 0.000 2.833 258 T HA 0.485 4.794 4.350 -0.069 0.000 0.297 258 T C -0.699 173.905 174.700 -0.160 0.000 1.015 258 T CA -0.630 61.308 62.100 -0.271 0.000 0.963 258 T CB 1.083 69.753 68.868 -0.329 0.000 0.955 258 T HN 0.648 nan 8.240 nan 0.000 0.449 259 V N 4.208 124.016 119.914 -0.177 0.000 2.715 259 V HA 0.287 4.365 4.120 -0.069 0.000 0.299 259 V C 0.215 176.156 176.094 -0.255 0.000 1.054 259 V CA -0.210 61.998 62.300 -0.154 0.000 1.077 259 V CB 1.124 32.869 31.823 -0.130 0.000 0.972 259 V HN 0.634 nan 8.190 nan 0.000 0.484 260 V N 6.051 125.839 119.914 -0.209 0.000 2.531 260 V HA 0.582 4.661 4.120 -0.069 0.000 0.301 260 V C -0.118 175.884 176.094 -0.152 0.000 1.034 260 V CA -0.674 61.433 62.300 -0.322 0.000 0.865 260 V CB 1.627 33.010 31.823 -0.733 0.000 0.995 260 V HN 0.993 nan 8.190 nan 0.000 0.424 261 M N 3.078 122.659 119.600 -0.032 0.000 2.762 261 M HA 0.883 5.322 4.480 -0.069 0.000 0.306 261 M C -0.444 175.887 176.300 0.052 0.000 1.223 261 M CA -0.203 55.124 55.300 0.047 0.000 0.896 261 M CB 2.111 34.742 32.600 0.053 0.000 1.684 261 M HN 0.297 nan 8.290 nan 0.000 0.491 262 S N 0.187 115.972 115.700 0.142 0.000 2.614 262 S HA 0.567 4.995 4.470 -0.069 0.000 0.288 262 S C -0.961 173.731 174.600 0.152 0.000 1.137 262 S CA -0.927 57.425 58.200 0.253 0.000 0.992 262 S CB 1.224 64.712 63.200 0.479 0.000 1.026 262 S HN 0.679 nan 8.310 nan 0.000 0.486 263 R N 2.044 122.607 120.500 0.105 0.000 2.522 263 R HA 0.262 4.560 4.340 -0.069 0.000 0.284 263 R C -0.457 175.915 176.300 0.119 0.000 1.032 263 R CA 0.450 56.504 56.100 -0.076 0.000 1.049 263 R CB 0.156 30.221 30.300 -0.392 0.000 0.956 263 R HN 0.534 nan 8.270 nan 0.000 0.422 264 I N 1.830 122.420 120.570 0.033 0.000 2.378 264 I HA 0.273 4.401 4.170 -0.069 0.000 0.291 264 I C 0.702 176.927 176.117 0.180 0.000 0.992 264 I CA -0.446 60.946 61.300 0.153 0.000 1.154 264 I CB 1.984 40.025 38.000 0.068 0.000 1.315 264 I HN 0.657 nan 8.210 nan 0.000 0.448 265 G N 6.718 115.709 108.800 0.318 0.000 2.371 265 G HA2 0.721 4.640 3.960 -0.069 0.000 0.326 265 G HA3 0.721 4.640 3.960 -0.069 0.000 0.326 265 G C -1.053 173.913 174.900 0.110 0.000 1.127 265 G CA -0.318 44.864 45.100 0.137 0.000 0.885 265 G HN 0.499 nan 8.290 nan 0.000 0.477 266 L N -0.458 120.685 121.223 -0.133 0.000 2.568 266 L HA 0.779 5.078 4.340 -0.069 0.000 0.257 266 L C -0.920 175.960 176.870 0.017 0.000 1.024 266 L CA -1.313 53.561 54.840 0.056 0.000 0.854 266 L CB 1.622 43.719 42.059 0.063 0.000 1.460 266 L HN 0.299 nan 8.230 nan 0.000 0.409 267 V N 1.596 121.587 119.914 0.128 0.000 2.333 267 V HA 0.498 4.576 4.120 -0.069 0.000 0.274 267 V C -2.114 174.009 176.094 0.049 0.000 1.028 267 V CA -1.421 60.944 62.300 0.107 0.000 0.851 267 V CB 1.035 32.933 31.823 0.125 0.000 1.000 267 V HN 0.706 nan 8.190 nan 0.000 0.456 268 P HA 0.030 nan 4.420 nan 0.000 0.266 268 P C 0.981 178.288 177.300 0.012 0.000 1.195 268 P CA 0.040 63.143 63.100 0.005 0.000 0.768 268 P CB 0.733 32.406 31.700 -0.045 0.000 0.838 269 E N 2.989 123.204 120.200 0.024 0.000 2.130 269 E HA -0.238 4.070 4.350 -0.069 0.000 0.196 269 E C 1.078 177.671 176.600 -0.012 0.000 0.998 269 E CA 1.889 58.289 56.400 0.000 0.000 0.806 269 E CB -0.236 29.447 29.700 -0.029 0.000 0.738 269 E HN 0.472 nan 8.360 nan 0.000 0.459 270 A N 0.260 123.075 122.820 -0.009 0.000 2.415 270 A HA 0.496 4.774 4.320 -0.069 0.000 0.248 270 A C 0.780 178.344 177.584 -0.034 0.000 1.299 270 A CA 0.457 52.484 52.037 -0.017 0.000 0.899 270 A CB -0.208 18.790 19.000 -0.003 0.000 0.997 270 A HN 0.243 nan 8.150 nan 0.000 0.506 271 A N -0.419 122.377 122.820 -0.041 0.000 2.565 271 A HA 0.401 4.680 4.320 -0.069 0.000 0.237 271 A C 1.530 179.086 177.584 -0.048 0.000 1.053 271 A CA 0.499 52.500 52.037 -0.060 0.000 0.755 271 A CB 0.104 19.078 19.000 -0.043 0.000 0.980 271 A HN 1.256 nan 8.150 nan 0.000 0.506 272 A N 2.521 125.306 122.820 -0.059 0.000 1.970 272 A HA 0.007 4.285 4.320 -0.069 0.000 0.216 272 A C 0.887 178.450 177.584 -0.033 0.000 1.170 272 A CA 1.409 53.420 52.037 -0.043 0.000 0.645 272 A CB -0.310 18.660 19.000 -0.050 0.000 0.816 272 A HN 0.883 nan 8.150 nan 0.000 0.447 273 N N -0.459 118.218 118.700 -0.038 0.000 2.765 273 N HA 0.231 4.930 4.740 -0.069 0.000 0.277 273 N C -2.466 173.033 175.510 -0.018 0.000 1.750 273 N CA -1.278 51.758 53.050 -0.024 0.000 0.827 273 N CB 1.480 39.951 38.487 -0.026 0.000 1.200 273 N HN 0.146 nan 8.380 nan 0.000 0.494 274 P HA -0.129 nan 4.420 nan 0.000 0.220 274 P C 0.665 177.972 177.300 0.012 0.000 1.148 274 P CA 1.237 64.338 63.100 0.002 0.000 0.803 274 P CB 0.487 32.190 31.700 0.005 0.000 0.782 275 E N 0.003 120.210 120.200 0.011 0.000 2.077 275 E HA -0.100 4.209 4.350 -0.069 0.000 0.193 275 E C 2.184 178.803 176.600 0.032 0.000 0.989 275 E CA 0.935 57.346 56.400 0.019 0.000 0.800 275 E CB -0.974 28.735 29.700 0.016 0.000 0.746 275 E HN 0.224 nan 8.360 nan 0.000 0.452 276 L N -0.078 121.164 121.223 0.031 0.000 2.093 276 L HA -0.065 4.234 4.340 -0.069 0.000 0.208 276 L C 2.430 179.308 176.870 0.014 0.000 1.085 276 L CA 1.181 56.056 54.840 0.058 0.000 0.755 276 L CB -0.795 41.290 42.059 0.043 0.000 0.904 276 L HN 0.284 nan 8.230 nan 0.000 0.435 277 G N -0.132 108.655 108.800 -0.021 0.000 2.421 277 G HA2 -0.237 3.681 3.960 -0.069 0.000 0.216 277 G HA3 -0.237 3.681 3.960 -0.069 0.000 0.216 277 G C 1.736 176.618 174.900 -0.031 0.000 1.171 277 G CA 0.393 45.474 45.100 -0.030 0.000 0.775 277 G HN 0.250 nan 8.290 nan 0.000 0.543 278 R N -0.245 120.259 120.500 0.008 0.000 2.091 278 R HA -0.040 4.258 4.340 -0.069 0.000 0.238 278 R C 2.672 178.956 176.300 -0.026 0.000 1.136 278 R CA 1.286 57.380 56.100 -0.010 0.000 0.959 278 R CB -0.319 29.986 30.300 0.008 0.000 0.856 278 R HN 0.263 nan 8.270 nan 0.000 0.437 279 R N -0.258 120.267 120.500 0.042 0.000 2.091 279 R HA -0.208 4.091 4.340 -0.069 0.000 0.238 279 R C 2.056 178.485 176.300 0.214 0.000 1.136 279 R CA 1.618 57.803 56.100 0.141 0.000 0.959 279 R CB -0.271 30.162 30.300 0.222 0.000 0.856 279 R HN 0.242 nan 8.270 nan 0.000 0.437 280 Y N 0.709 120.901 120.300 -0.180 0.000 2.220 280 Y HA -0.199 4.310 4.550 -0.068 0.000 0.291 280 Y C 1.968 177.494 175.900 -0.623 0.000 1.129 280 Y CA 1.366 59.103 58.100 -0.605 0.000 1.161 280 Y CB -0.352 37.458 38.460 -1.083 0.000 0.997 280 Y HN 0.099 nan 8.280 nan 0.000 0.522 281 L N 0.937 121.761 121.223 -0.666 0.000 2.043 281 L HA -0.236 4.062 4.340 -0.069 0.000 0.212 281 L C 2.284 178.950 176.870 -0.340 0.000 1.075 281 L CA 2.492 56.990 54.840 -0.570 0.000 0.752 281 L CB -1.067 40.844 42.059 -0.247 0.000 0.891 281 L HN 0.436 nan 8.230 nan 0.000 0.432 282 E N -1.482 118.588 120.200 -0.217 0.000 2.077 282 E HA -0.292 4.017 4.350 -0.069 0.000 0.193 282 E C 2.178 178.731 176.600 -0.079 0.000 0.989 282 E CA 1.370 57.674 56.400 -0.160 0.000 0.800 282 E CB -0.395 29.261 29.700 -0.073 0.000 0.746 282 E HN 0.528 nan 8.360 nan 0.000 0.452 283 F N 0.216 120.105 119.950 -0.102 0.000 2.102 283 F HA -0.173 4.314 4.527 -0.067 0.000 0.298 283 F C 1.752 177.486 175.800 -0.110 0.000 1.105 283 F CA 1.561 59.532 58.000 -0.049 0.000 1.239 283 F CB -0.406 38.662 39.000 0.113 0.000 0.991 283 F HN 0.031 nan 8.300 nan 0.000 0.474 284 F N -0.185 119.525 119.950 -0.399 0.000 2.250 284 F HA -0.253 4.233 4.527 -0.068 0.000 0.301 284 F C 2.185 177.780 175.800 -0.342 0.000 1.077 284 F CA 1.185 58.924 58.000 -0.434 0.000 1.348 284 F CB -0.308 38.392 39.000 -0.499 0.000 1.040 284 F HN 0.013 nan 8.300 nan 0.000 0.509 285 M N -0.773 118.683 119.600 -0.241 0.000 2.509 285 M HA 0.023 4.462 4.480 -0.069 0.000 0.250 285 M C 1.058 177.291 176.300 -0.112 0.000 1.132 285 M CA -0.002 55.096 55.300 -0.336 0.000 1.080 285 M CB -0.004 32.134 32.600 -0.770 0.000 1.408 285 M HN -0.021 nan 8.290 nan 0.000 0.484 286 S N 0.425 115.997 115.700 -0.213 0.000 2.584 286 S HA 0.077 4.506 4.470 -0.069 0.000 0.270 286 S C 1.010 175.512 174.600 -0.163 0.000 1.346 286 S CA -0.442 57.648 58.200 -0.184 0.000 1.018 286 S CB 1.237 64.266 63.200 -0.285 0.000 0.899 286 S HN 0.302 nan 8.310 nan 0.000 0.542 287 K N 0.835 121.175 120.400 -0.099 0.000 2.032 287 K HA -0.223 4.056 4.320 -0.069 0.000 0.209 287 K C 2.165 178.680 176.600 -0.142 0.000 1.048 287 K CA 1.919 58.158 56.287 -0.081 0.000 0.927 287 K CB -0.379 32.092 32.500 -0.047 0.000 0.712 287 K HN 0.859 nan 8.250 nan 0.000 0.441 288 E N -0.693 119.391 120.200 -0.194 0.000 2.038 288 E HA -0.178 4.130 4.350 -0.069 0.000 0.195 288 E C 1.942 178.320 176.600 -0.370 0.000 1.000 288 E CA 1.493 57.763 56.400 -0.217 0.000 0.803 288 E CB -0.285 29.323 29.700 -0.153 0.000 0.750 288 E HN 0.517 nan 8.360 nan 0.000 0.448 289 G N 0.642 108.995 108.800 -0.745 0.000 2.433 289 G HA2 -0.284 3.635 3.960 -0.069 0.000 0.216 289 G HA3 -0.284 3.635 3.960 -0.069 0.000 0.216 289 G C 1.523 176.163 174.900 -0.433 0.000 1.186 289 G CA 0.627 45.195 45.100 -0.888 0.000 0.779 289 G HN 0.228 nan 8.290 nan 0.000 0.543 290 Q N 0.070 119.702 119.800 -0.280 0.000 2.170 290 Q HA -0.085 4.214 4.340 -0.069 0.000 0.203 290 Q C 2.781 178.737 176.000 -0.073 0.000 0.976 290 Q CA 1.602 57.341 55.803 -0.106 0.000 0.858 290 Q CB -0.619 28.123 28.738 0.007 0.000 0.907 290 Q HN 0.442 nan 8.270 nan 0.000 0.433 291 T N 1.599 116.097 114.554 -0.094 0.000 2.777 291 T HA -0.073 4.236 4.350 -0.069 0.000 0.266 291 T C 2.041 176.714 174.700 -0.046 0.000 1.040 291 T CA 0.821 62.888 62.100 -0.055 0.000 1.141 291 T CB -0.183 68.654 68.868 -0.053 0.000 0.868 291 T HN 0.195 nan 8.240 nan 0.000 0.444 292 I N 0.727 121.251 120.570 -0.076 0.000 2.163 292 I HA -0.244 3.884 4.170 -0.069 0.000 0.243 292 I C 2.575 178.674 176.117 -0.031 0.000 1.085 292 I CA 1.454 62.725 61.300 -0.048 0.000 1.347 292 I CB -0.411 37.558 38.000 -0.052 0.000 1.044 292 I HN 0.246 nan 8.210 nan 0.000 0.408 293 M N 0.264 119.832 119.600 -0.054 0.000 2.082 293 M HA -0.291 4.148 4.480 -0.069 0.000 0.258 293 M C 2.531 178.862 176.300 0.052 0.000 1.071 293 M CA 2.479 57.785 55.300 0.008 0.000 1.103 293 M CB -0.507 32.106 32.600 0.022 0.000 1.307 293 M HN 0.379 nan 8.290 nan 0.000 0.409 294 A N -0.111 122.735 122.820 0.042 0.000 1.898 294 A HA -0.141 4.137 4.320 -0.069 0.000 0.216 294 A C 2.127 179.739 177.584 0.047 0.000 1.181 294 A CA 1.573 53.644 52.037 0.056 0.000 0.620 294 A CB -0.513 18.513 19.000 0.043 0.000 0.819 294 A HN 0.464 nan 8.150 nan 0.000 0.442 295 R N -1.196 119.321 120.500 0.029 0.000 2.112 295 R HA 0.031 4.330 4.340 -0.069 0.000 0.216 295 R C 2.156 178.474 176.300 0.030 0.000 1.080 295 R CA 1.349 57.464 56.100 0.025 0.000 0.996 295 R CB -0.112 30.195 30.300 0.012 0.000 0.902 295 R HN 0.649 nan 8.270 nan 0.000 0.449 296 Q N -0.551 119.267 119.800 0.030 0.000 2.402 296 Q HA 0.106 4.404 4.340 -0.069 0.000 0.231 296 Q C 1.018 177.048 176.000 0.051 0.000 0.888 296 Q CA 0.322 56.145 55.803 0.033 0.000 0.938 296 Q CB 0.589 29.341 28.738 0.023 0.000 1.086 296 Q HN 0.081 nan 8.270 nan 0.000 0.543 297 L N 0.726 121.990 121.223 0.069 0.000 2.640 297 L HA 0.103 4.402 4.340 -0.069 0.000 0.230 297 L C 0.182 177.134 176.870 0.137 0.000 1.123 297 L CA 0.680 55.583 54.840 0.106 0.000 0.900 297 L CB 0.259 42.393 42.059 0.125 0.000 1.146 297 L HN 0.106 nan 8.230 nan 0.000 0.484 298 Q N -0.494 119.374 119.800 0.114 0.000 2.480 298 Q HA -0.225 4.073 4.340 -0.069 0.000 0.265 298 Q C 0.004 176.093 176.000 0.148 0.000 1.072 298 Q CA 0.903 56.780 55.803 0.123 0.000 1.018 298 Q CB -2.224 26.594 28.738 0.133 0.000 1.433 298 Q HN 0.440 nan 8.270 nan 0.000 0.513 299 I N 1.773 122.437 120.570 0.156 0.000 2.330 299 I HA 0.235 4.363 4.170 -0.069 0.000 0.286 299 I C -2.062 174.160 176.117 0.175 0.000 1.025 299 I CA -2.169 59.241 61.300 0.182 0.000 1.197 299 I CB 1.355 39.487 38.000 0.221 0.000 1.358 299 I HN -0.243 nan 8.210 nan 0.000 0.467 300 P HA 0.003 nan 4.420 nan 0.000 0.265 300 P C -0.380 177.054 177.300 0.222 0.000 1.193 300 P CA -0.017 63.205 63.100 0.202 0.000 0.765 300 P CB 0.598 32.459 31.700 0.269 0.000 0.823 301 A N 3.362 126.273 122.820 0.151 0.000 2.371 301 A HA 0.234 4.513 4.320 -0.069 0.000 0.257 301 A C 1.217 178.868 177.584 0.111 0.000 1.089 301 A CA -0.238 51.880 52.037 0.134 0.000 0.794 301 A CB 0.148 19.189 19.000 0.069 0.000 1.029 301 A HN 0.411 nan 8.150 nan 0.000 0.488 302 V N 1.714 121.704 119.914 0.127 0.000 3.307 302 V HA 0.008 4.086 4.120 -0.069 0.000 0.253 302 V C 1.478 177.389 176.094 -0.305 0.000 1.149 302 V CA 1.306 63.601 62.300 -0.008 0.000 1.112 302 V CB -0.029 31.848 31.823 0.089 0.000 0.777 302 V HN 0.883 nan 8.190 nan 0.000 0.464 303 S N 1.992 117.564 115.700 -0.214 0.000 2.525 303 S HA 0.088 4.517 4.470 -0.069 0.000 0.285 303 S C -0.790 173.691 174.600 -0.198 0.000 1.283 303 S CA -0.891 57.135 58.200 -0.290 0.000 1.072 303 S CB 0.975 64.196 63.200 0.035 0.000 0.867 303 S HN 0.255 nan 8.310 nan 0.000 0.492 304 P HA -0.062 nan 4.420 nan 0.000 0.225 304 P C 0.642 177.902 177.300 -0.067 0.000 1.148 304 P CA 0.955 63.979 63.100 -0.127 0.000 0.779 304 P CB 0.040 31.669 31.700 -0.119 0.000 0.780 305 E N -0.564 119.610 120.200 -0.045 0.000 2.409 305 E HA 0.012 4.321 4.350 -0.069 0.000 0.198 305 E C 0.219 176.806 176.600 -0.022 0.000 1.024 305 E CA 0.308 56.696 56.400 -0.020 0.000 0.861 305 E CB 0.099 29.799 29.700 -0.000 0.000 0.788 305 E HN 0.129 nan 8.360 nan 0.000 0.521 306 V N 1.104 121.002 119.914 -0.028 0.000 2.435 306 V HA 0.527 4.605 4.120 -0.069 0.000 0.290 306 V C -0.096 175.985 176.094 -0.022 0.000 1.030 306 V CA -0.621 61.666 62.300 -0.021 0.000 0.881 306 V CB 1.428 33.243 31.823 -0.013 0.000 0.983 306 V HN 0.078 nan 8.190 nan 0.000 0.445 307 A N 3.326 126.136 122.820 -0.016 0.000 2.384 307 A HA 1.074 5.353 4.320 -0.069 0.000 0.312 307 A C 0.165 177.745 177.584 -0.006 0.000 1.113 307 A CA -0.028 52.000 52.037 -0.015 0.000 0.779 307 A CB 1.915 20.906 19.000 -0.015 0.000 1.307 307 A HN 1.903 nan 8.150 nan 0.000 0.436 308 G N -0.463 108.335 108.800 -0.003 0.000 2.334 308 G HA2 0.170 4.089 3.960 -0.069 0.000 0.315 308 G HA3 0.170 4.089 3.960 -0.069 0.000 0.315 308 G C 0.061 174.969 174.900 0.012 0.000 1.284 308 G CA 0.115 45.218 45.100 0.005 0.000 0.985 308 G HN 0.512 nan 8.290 nan 0.000 0.504 309 E N -0.038 120.175 120.200 0.021 0.000 2.072 309 E HA -0.044 4.265 4.350 -0.069 0.000 0.190 309 E C 0.992 177.624 176.600 0.054 0.000 0.982 309 E CA 0.625 57.045 56.400 0.034 0.000 0.803 309 E CB -0.084 29.638 29.700 0.037 0.000 0.755 309 E HN 0.326 nan 8.360 nan 0.000 0.453 310 N N 1.955 120.689 118.700 0.057 0.000 3.254 310 N HA 0.008 4.707 4.740 -0.069 0.000 0.308 310 N C -0.634 174.923 175.510 0.079 0.000 1.281 310 N CA 0.230 53.329 53.050 0.081 0.000 1.212 310 N CB 0.120 38.656 38.487 0.081 0.000 1.478 310 N HN 0.093 nan 8.380 nan 0.000 0.548 311 T N -4.613 109.980 114.554 0.065 0.000 2.900 311 T HA 0.612 4.920 4.350 -0.069 0.000 0.303 311 T C 1.120 175.803 174.700 -0.029 0.000 1.142 311 T CA -0.727 61.389 62.100 0.026 0.000 1.007 311 T CB 1.779 70.639 68.868 -0.012 0.000 1.156 311 T HN -0.011 nan 8.240 nan 0.000 0.490 312 A N 2.172 124.884 122.820 -0.179 0.000 1.892 312 A HA -0.127 4.151 4.320 -0.069 0.000 0.218 312 A C 2.204 179.526 177.584 -0.437 0.000 1.188 312 A CA 1.888 53.506 52.037 -0.699 0.000 0.631 312 A CB -1.213 17.223 19.000 -0.941 0.000 0.822 312 A HN 0.840 nan 8.150 nan 0.000 0.447 313 N N -0.389 118.169 118.700 -0.238 0.000 2.069 313 N HA -0.118 4.581 4.740 -0.069 0.000 0.191 313 N C 1.790 177.246 175.510 -0.090 0.000 1.031 313 N CA 2.085 55.047 53.050 -0.147 0.000 0.852 313 N CB -0.802 37.628 38.487 -0.096 0.000 1.018 313 N HN 0.534 nan 8.380 nan 0.000 0.423 314 T N 1.381 115.903 114.554 -0.053 0.000 2.770 314 T HA 0.039 4.348 4.350 -0.069 0.000 0.263 314 T C 2.107 176.823 174.700 0.026 0.000 1.039 314 T CA 0.760 62.852 62.100 -0.014 0.000 1.142 314 T CB -0.092 68.778 68.868 0.004 0.000 0.868 314 T HN 0.168 nan 8.240 nan 0.000 0.435 315 M N 1.022 120.670 119.600 0.080 0.000 2.106 315 M HA -0.202 4.237 4.480 -0.069 0.000 0.259 315 M C 2.548 178.975 176.300 0.212 0.000 1.068 315 M CA 1.769 57.207 55.300 0.230 0.000 1.100 315 M CB -0.452 32.339 32.600 0.318 0.000 1.351 315 M HN 0.303 nan 8.290 nan 0.000 0.404 316 Q N -0.518 119.327 119.800 0.074 0.000 2.119 316 Q HA -0.091 4.208 4.340 -0.069 0.000 0.201 316 Q C 2.246 178.256 176.000 0.017 0.000 0.972 316 Q CA 1.404 57.233 55.803 0.043 0.000 0.847 316 Q CB -0.210 28.487 28.738 -0.069 0.000 0.903 316 Q HN 0.587 nan 8.270 nan 0.000 0.433 317 A N 1.058 123.870 122.820 -0.013 0.000 1.877 317 A HA -0.175 4.103 4.320 -0.069 0.000 0.216 317 A C 2.013 179.570 177.584 -0.046 0.000 1.186 317 A CA 1.215 53.234 52.037 -0.030 0.000 0.620 317 A CB -0.565 18.414 19.000 -0.036 0.000 0.822 317 A HN 0.284 nan 8.150 nan 0.000 0.443 318 I N -1.759 118.767 120.570 -0.072 0.000 2.286 318 I HA -0.146 3.983 4.170 -0.069 0.000 0.245 318 I C 2.229 178.178 176.117 -0.280 0.000 1.104 318 I CA 1.093 62.271 61.300 -0.203 0.000 1.397 318 I CB -0.402 37.419 38.000 -0.300 0.000 1.072 318 I HN 0.401 nan 8.210 nan 0.000 0.417 319 H N 0.299 119.370 119.070 0.001 0.000 2.582 319 H HA 0.188 4.739 4.556 -0.009 0.000 0.269 319 H C 1.609 176.935 175.328 -0.004 0.000 0.962 319 H CA 0.809 56.855 56.048 -0.003 0.000 1.230 319 H CB 0.269 30.032 29.762 0.001 0.000 1.445 319 H HN 0.389 nan 8.280 nan 0.000 0.528 320 G N 1.327 110.183 108.800 0.092 0.000 2.611 320 G HA2 -0.427 3.491 3.960 -0.069 0.000 0.301 320 G HA3 -0.427 3.491 3.960 -0.069 0.000 0.301 320 G C 1.361 176.291 174.900 0.050 0.000 1.233 320 G CA 1.369 46.497 45.100 0.047 0.000 0.993 320 G HN 0.534 nan 8.290 nan 0.000 0.553 321 A N -0.217 122.623 122.820 0.033 0.000 2.209 321 A HA 0.156 4.435 4.320 -0.069 0.000 0.212 321 A C 2.244 179.848 177.584 0.034 0.000 1.158 321 A CA 2.113 54.165 52.037 0.024 0.000 0.742 321 A CB -0.317 18.694 19.000 0.017 0.000 0.790 321 A HN 0.832 nan 8.150 nan 0.000 0.472 322 Q N -0.214 119.615 119.800 0.047 0.000 2.170 322 Q HA -0.066 4.232 4.340 -0.069 0.000 0.203 322 Q C 0.148 176.157 176.000 0.014 0.000 0.976 322 Q CA 0.609 56.436 55.803 0.039 0.000 0.858 322 Q CB -0.220 28.544 28.738 0.043 0.000 0.907 322 Q HN 0.641 nan 8.270 nan 0.000 0.433 323 L N 2.026 123.255 121.223 0.010 0.000 2.397 323 L HA 0.237 4.536 4.340 -0.069 0.000 0.271 323 L C 0.023 176.876 176.870 -0.027 0.000 1.148 323 L CA -0.318 54.504 54.840 -0.030 0.000 0.825 323 L CB 0.689 42.756 42.059 0.013 0.000 1.117 323 L HN 0.078 nan 8.230 nan 0.000 0.456 324 R N 2.271 122.733 120.500 -0.062 0.000 2.585 324 R HA 0.356 4.655 4.340 -0.069 0.000 0.278 324 R C -2.630 173.613 176.300 -0.095 0.000 1.663 324 R CA -1.887 54.176 56.100 -0.062 0.000 1.592 324 R CB 0.703 30.974 30.300 -0.047 0.000 1.200 324 R HN 0.300 nan 8.270 nan 0.000 0.611 325 P HA 0.177 nan 4.420 nan 0.000 0.274 325 P C -0.186 177.074 177.300 -0.066 0.000 1.246 325 P CA -0.442 62.575 63.100 -0.138 0.000 0.795 325 P CB 0.884 32.505 31.700 -0.131 0.000 1.006 326 V N 2.530 122.443 119.914 -0.002 0.000 2.370 326 V HA 0.374 4.453 4.120 -0.069 0.000 0.283 326 V C -1.975 174.223 176.094 0.174 0.000 1.023 326 V CA -1.796 60.545 62.300 0.068 0.000 0.857 326 V CB 0.984 32.890 31.823 0.138 0.000 0.985 326 V HN 0.586 nan 8.190 nan 0.000 0.443 327 P HA 0.326 nan 4.420 nan 0.000 0.282 327 P C 0.419 177.883 177.300 0.274 0.000 1.249 327 P CA -0.200 63.082 63.100 0.302 0.000 0.806 327 P CB 2.238 34.054 31.700 0.193 0.000 0.984 328 V N 1.504 121.638 119.914 0.367 0.000 2.795 328 V HA -0.115 3.964 4.120 -0.069 0.000 0.243 328 V C 2.614 178.870 176.094 0.270 0.000 1.069 328 V CA 1.863 64.337 62.300 0.290 0.000 1.089 328 V CB -1.309 30.682 31.823 0.279 0.000 0.756 328 V HN 0.677 nan 8.190 nan 0.000 0.471 329 S N 1.536 117.413 115.700 0.295 0.000 2.400 329 S HA -0.128 4.300 4.470 -0.069 0.000 0.232 329 S C -0.041 174.766 174.600 0.345 0.000 1.025 329 S CA 1.606 59.998 58.200 0.319 0.000 0.993 329 S CB -1.843 61.492 63.200 0.224 0.000 0.808 329 S HN 0.545 nan 8.310 nan 0.000 0.478 330 P HA 0.270 nan 4.420 nan 0.000 0.229 330 P C 1.254 178.649 177.300 0.159 0.000 1.160 330 P CA 1.056 64.252 63.100 0.161 0.000 0.777 330 P CB -0.577 31.156 31.700 0.055 0.000 0.814 331 G N -0.126 108.711 108.800 0.061 0.000 2.499 331 G HA2 -0.284 3.635 3.960 -0.069 0.000 0.232 331 G HA3 -0.284 3.635 3.960 -0.069 0.000 0.232 331 G C 0.293 175.121 174.900 -0.121 0.000 1.251 331 G CA -0.112 44.830 45.100 -0.264 0.000 0.917 331 G HN 0.263 nan 8.290 nan 0.000 0.580 332 L N 1.285 122.437 121.223 -0.119 0.000 2.275 332 L HA 0.225 4.524 4.340 -0.069 0.000 0.215 332 L C 3.001 179.911 176.870 0.066 0.000 1.119 332 L CA 2.819 57.691 54.840 0.053 0.000 0.790 332 L CB -0.663 41.379 42.059 -0.030 0.000 0.919 332 L HN 0.710 nan 8.230 nan 0.000 0.443 333 M N -3.629 115.963 119.600 -0.013 0.000 2.460 333 M HA -0.056 4.382 4.480 -0.069 0.000 0.263 333 M C 1.547 177.769 176.300 -0.130 0.000 1.071 333 M CA 1.345 56.625 55.300 -0.034 0.000 1.096 333 M CB -0.660 31.936 32.600 -0.008 0.000 1.408 333 M HN -0.031 nan 8.290 nan 0.000 0.463 334 V N 0.153 119.873 119.914 -0.324 0.000 2.594 334 V HA -0.158 3.920 4.120 -0.069 0.000 0.253 334 V C 0.631 176.387 176.094 -0.563 0.000 1.069 334 V CA 1.261 63.212 62.300 -0.582 0.000 1.082 334 V CB -1.199 29.990 31.823 -1.057 0.000 0.680 334 V HN 0.457 nan 8.190 nan 0.000 0.469 335 Y N -1.703 118.586 120.300 -0.018 0.000 2.567 335 Y HA 0.611 5.119 4.550 -0.070 0.000 0.333 335 Y C 0.182 176.088 175.900 0.011 0.000 1.106 335 Y CA -1.652 56.444 58.100 -0.007 0.000 1.157 335 Y CB 0.635 39.076 38.460 -0.032 0.000 1.277 335 Y HN -0.130 nan 8.280 nan 0.000 0.490 336 L N 2.626 123.984 121.223 0.226 0.000 2.410 336 L HA 0.149 4.448 4.340 -0.069 0.000 0.273 336 L C -0.036 176.898 176.870 0.107 0.000 1.152 336 L CA -0.505 54.432 54.840 0.162 0.000 0.855 336 L CB 0.133 42.333 42.059 0.235 0.000 1.129 336 L HN 0.719 nan 8.230 nan 0.000 0.463 337 D N 1.405 121.843 120.400 0.063 0.000 2.363 337 D HA -0.018 4.581 4.640 -0.069 0.000 0.240 337 D C 0.809 177.099 176.300 -0.017 0.000 1.236 337 D CA -0.337 53.674 54.000 0.019 0.000 0.927 337 D CB 0.618 41.431 40.800 0.021 0.000 1.150 337 D HN 0.501 nan 8.370 nan 0.000 0.458 338 Q N -0.300 119.470 119.800 -0.050 0.000 2.118 338 Q HA -0.214 4.084 4.340 -0.069 0.000 0.211 338 Q C 2.030 177.995 176.000 -0.057 0.000 0.998 338 Q CA 2.078 57.831 55.803 -0.083 0.000 0.872 338 Q CB -0.287 28.414 28.738 -0.062 0.000 0.925 338 Q HN 0.488 nan 8.270 nan 0.000 0.414 339 V N 0.580 120.482 119.914 -0.020 0.000 2.323 339 V HA -0.210 3.868 4.120 -0.069 0.000 0.244 339 V C 1.920 178.025 176.094 0.017 0.000 1.041 339 V CA 1.746 64.043 62.300 -0.004 0.000 1.025 339 V CB -0.374 31.451 31.823 0.004 0.000 0.656 339 V HN 0.266 nan 8.190 nan 0.000 0.451 340 K N -0.020 120.402 120.400 0.036 0.000 2.147 340 K HA -0.179 4.100 4.320 -0.069 0.000 0.205 340 K C 2.352 179.026 176.600 0.123 0.000 1.049 340 K CA 1.262 57.595 56.287 0.076 0.000 0.936 340 K CB -0.227 32.324 32.500 0.084 0.000 0.722 340 K HN 0.315 nan 8.250 nan 0.000 0.446 341 R N 0.740 121.287 120.500 0.078 0.000 2.073 341 R HA -0.117 4.181 4.340 -0.069 0.000 0.234 341 R C 2.036 178.347 176.300 0.018 0.000 1.134 341 R CA 1.948 58.071 56.100 0.038 0.000 0.952 341 R CB -0.168 29.940 30.300 -0.319 0.000 0.850 341 R HN 0.028 nan 8.270 nan 0.000 0.433 342 S N 0.512 116.195 115.700 -0.029 0.000 2.382 342 S HA -0.075 4.354 4.470 -0.069 0.000 0.228 342 S C 1.844 176.480 174.600 0.059 0.000 1.027 342 S CA 1.012 59.209 58.200 -0.006 0.000 0.991 342 S CB -0.161 63.026 63.200 -0.022 0.000 0.823 342 S HN 0.315 nan 8.310 nan 0.000 0.469 343 R N 1.070 121.613 120.500 0.071 0.000 2.081 343 R HA 0.085 4.384 4.340 -0.069 0.000 0.235 343 R C 2.206 178.585 176.300 0.130 0.000 1.131 343 R CA 0.736 56.884 56.100 0.079 0.000 0.960 343 R CB -1.497 28.841 30.300 0.063 0.000 0.856 343 R HN 0.378 nan 8.270 nan 0.000 0.436 344 L N 0.890 122.234 121.223 0.202 0.000 2.046 344 L HA -0.023 4.276 4.340 -0.069 0.000 0.208 344 L C 2.091 179.169 176.870 0.347 0.000 1.077 344 L CA 1.450 56.468 54.840 0.296 0.000 0.747 344 L CB -0.406 41.854 42.059 0.334 0.000 0.896 344 L HN 0.068 nan 8.230 nan 0.000 0.432 345 I N -0.030 120.721 120.570 0.301 0.000 2.226 345 I HA -0.305 3.824 4.170 -0.069 0.000 0.245 345 I C 2.530 178.826 176.117 0.298 0.000 1.100 345 I CA 1.698 63.166 61.300 0.281 0.000 1.374 345 I CB -0.380 37.714 38.000 0.156 0.000 1.057 345 I HN 0.492 nan 8.210 nan 0.000 0.413 346 E N 1.378 121.694 120.200 0.194 0.000 2.072 346 E HA -0.286 4.022 4.350 -0.069 0.000 0.191 346 E C 2.306 178.989 176.600 0.138 0.000 0.985 346 E CA 0.922 57.409 56.400 0.145 0.000 0.801 346 E CB -0.410 29.337 29.700 0.077 0.000 0.750 346 E HN 0.381 nan 8.360 nan 0.000 0.452 347 R N -0.021 120.552 120.500 0.121 0.000 2.096 347 R HA -0.173 4.125 4.340 -0.069 0.000 0.235 347 R C 1.971 178.357 176.300 0.143 0.000 1.127 347 R CA 1.726 57.827 56.100 0.001 0.000 0.968 347 R CB -0.464 29.736 30.300 -0.166 0.000 0.861 347 R HN 0.438 nan 8.270 nan 0.000 0.440 348 W N 1.665 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-0.022 0.000 0.653 351 A CB -0.424 18.666 19.000 0.151 0.000 0.801 351 A HN 0.268 nan 8.150 nan 0.000 0.455 352 L N -1.806 119.295 121.223 -0.203 0.000 2.168 352 L HA 0.075 4.373 4.340 -0.069 0.000 0.203 352 L C 1.586 178.364 176.870 -0.154 0.000 1.078 352 L CA -0.081 54.602 54.840 -0.261 0.000 0.780 352 L CB -0.277 41.490 42.059 -0.487 0.000 0.939 352 L HN 0.215 nan 8.230 nan 0.000 0.451 353 R N 0.000 120.430 120.500 -0.117 0.000 2.786 353 R HA 0.000 4.299 4.340 -0.069 0.000 0.208 353 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 353 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 353 R HN 0.000 nan 8.270 nan 0.000 0.535