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 3c18_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXEQATRTIY SEYAAYPETQ GIIAVEKRQP RDSLTDQFDV LLLVITRDPS DATA SEQUENCE VEWTVKHYRL NTLRVSLHLV HEQVLSRWLI LNANRRAVHW VSEGTIIFER DATA SEQUENCE NDYLTDLKKQ LRNFPETERC LQXSLSFAKL LRRFQDGRNL FSRGNYYDAY DATA SEQUENCE THVHHALHHL ARLSVLEKGA HPEVVVWEQA RLDDPDVYKL YEQLLLSEET DATA SEQUENCE LEQRIHLALI GLEHLLQSKV LSGGKYLFEV XRERDRPWTX HELXEESRLT DATA SEQUENCE ELKVDLGSLV DFFIRKGLIR ISYQRTKGLG VELVTYEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.920 174.900 0.034 0.000 0.946 0 G CA 0.000 45.118 45.100 0.029 0.000 0.502 3 Q N 0.586 120.452 119.800 0.111 0.000 2.083 3 Q HA 0.125 4.465 4.340 0.001 0.000 0.198 3 Q C 2.056 178.098 176.000 0.070 0.000 0.969 3 Q CA 1.424 57.278 55.803 0.085 0.000 0.838 3 Q CB 0.049 28.817 28.738 0.051 0.000 0.900 3 Q HN 0.294 nan 8.270 nan 0.000 0.436 4 A N 0.947 123.806 122.820 0.064 0.000 1.969 4 A HA -0.125 4.195 4.320 0.001 0.000 0.218 4 A C 2.035 179.649 177.584 0.049 0.000 1.169 4 A CA 1.804 53.867 52.037 0.043 0.000 0.635 4 A CB -0.387 18.634 19.000 0.035 0.000 0.810 4 A HN 0.463 nan 8.150 nan 0.000 0.445 5 T N -4.227 110.387 114.554 0.101 0.000 3.129 5 T HA 0.231 4.582 4.350 0.001 0.000 0.267 5 T C 1.371 176.160 174.700 0.147 0.000 1.018 5 T CA 0.247 62.418 62.100 0.119 0.000 0.903 5 T CB 0.001 68.963 68.868 0.156 0.000 1.067 5 T HN 0.427 nan 8.240 nan 0.000 0.549 6 R N 1.941 122.486 120.500 0.076 0.000 2.105 6 R HA -0.131 4.209 4.340 0.001 0.000 0.239 6 R C 2.246 178.315 176.300 -0.385 0.000 1.135 6 R CA 2.182 58.149 56.100 -0.222 0.000 0.967 6 R CB -0.707 29.530 30.300 -0.105 0.000 0.861 6 R HN 0.595 nan 8.270 nan 0.000 0.442 7 T N -2.109 112.327 114.554 -0.196 0.000 3.055 7 T HA 0.033 4.383 4.350 0.001 0.000 0.265 7 T C 1.821 176.399 174.700 -0.203 0.000 1.111 7 T CA 0.681 62.668 62.100 -0.190 0.000 1.118 7 T CB -0.045 68.747 68.868 -0.126 0.000 0.909 7 T HN 0.198 nan 8.240 nan 0.000 0.501 8 I N 0.124 120.581 120.570 -0.188 0.000 2.556 8 I HA 0.074 4.245 4.170 0.001 0.000 0.251 8 I C 2.351 178.459 176.117 -0.015 0.000 1.105 8 I CA 0.760 61.944 61.300 -0.194 0.000 1.436 8 I CB -0.161 37.689 38.000 -0.251 0.000 1.139 8 I HN 0.300 nan 8.210 nan 0.000 0.438 9 Y N 0.052 120.358 120.300 0.010 0.000 2.490 9 Y HA 0.159 4.710 4.550 0.001 0.000 0.285 9 Y C 2.281 178.230 175.900 0.082 0.000 1.117 9 Y CA 0.157 58.310 58.100 0.089 0.000 1.262 9 Y CB -0.998 37.471 38.460 0.016 0.000 1.043 9 Y HN -0.101 nan 8.280 nan 0.000 0.553 10 S N 0.803 116.116 115.700 -0.646 0.000 2.383 10 S HA -0.219 4.251 4.470 0.001 0.000 0.229 10 S C 1.771 176.244 174.600 -0.211 0.000 1.030 10 S CA 1.678 59.573 58.200 -0.509 0.000 1.002 10 S CB -0.301 62.611 63.200 -0.480 0.000 0.829 10 S HN 0.634 nan 8.310 nan 0.000 0.467 11 E N -0.381 119.713 120.200 -0.178 0.000 2.110 11 E HA -0.144 4.206 4.350 0.001 0.000 0.193 11 E C 1.659 178.117 176.600 -0.237 0.000 0.988 11 E CA 1.059 57.321 56.400 -0.230 0.000 0.804 11 E CB -0.116 29.384 29.700 -0.334 0.000 0.745 11 E HN 0.632 nan 8.360 nan 0.000 0.458 12 Y N 0.049 120.318 120.300 -0.052 0.000 2.220 12 Y HA -0.126 4.424 4.550 0.001 0.000 0.291 12 Y C 2.339 178.203 175.900 -0.060 0.000 1.129 12 Y CA 0.932 59.035 58.100 0.004 0.000 1.161 12 Y CB -0.391 38.100 38.460 0.052 0.000 0.997 12 Y HN 0.054 nan 8.280 nan 0.000 0.522 13 A N 0.180 122.967 122.820 -0.055 0.000 1.978 13 A HA -0.156 4.164 4.320 0.001 0.000 0.220 13 A C 2.369 179.716 177.584 -0.394 0.000 1.170 13 A CA 1.767 53.437 52.037 -0.612 0.000 0.636 13 A CB -1.112 17.455 19.000 -0.723 0.000 0.810 13 A HN 0.412 nan 8.150 nan 0.000 0.448 14 A N -1.950 120.772 122.820 -0.164 0.000 2.014 14 A HA 0.108 4.428 4.320 0.001 0.000 0.218 14 A C 0.997 178.597 177.584 0.027 0.000 1.163 14 A CA 0.541 52.536 52.037 -0.070 0.000 0.652 14 A CB -0.421 18.540 19.000 -0.066 0.000 0.808 14 A HN 0.556 nan 8.150 nan 0.000 0.449 15 Y N 1.009 121.257 120.300 -0.085 0.000 2.393 15 Y HA 0.361 4.911 4.550 0.001 0.000 0.338 15 Y C -1.930 173.973 175.900 0.005 0.000 1.029 15 Y CA -2.831 55.242 58.100 -0.046 0.000 1.239 15 Y CB 0.933 39.359 38.460 -0.057 0.000 1.170 15 Y HN 0.056 nan 8.280 nan 0.000 0.515 16 P HA -0.180 nan 4.420 nan 0.000 0.218 16 P C 0.772 177.893 177.300 -0.298 0.000 1.146 16 P CA 1.541 64.480 63.100 -0.269 0.000 0.813 16 P CB 0.412 31.958 31.700 -0.258 0.000 0.778 17 E N -1.219 118.625 120.200 -0.593 0.000 2.427 17 E HA 0.005 4.355 4.350 0.001 0.000 0.196 17 E C 0.344 176.887 176.600 -0.096 0.000 1.028 17 E CA 0.595 56.800 56.400 -0.326 0.000 0.864 17 E CB -0.767 28.739 29.700 -0.324 0.000 0.813 17 E HN 0.235 nan 8.360 nan 0.000 0.514 18 T N 2.770 117.340 114.554 0.025 0.000 2.834 18 T HA 0.042 4.393 4.350 0.001 0.000 0.298 18 T C 1.114 175.896 174.700 0.138 0.000 0.966 18 T CA 0.042 62.231 62.100 0.149 0.000 1.141 18 T CB 0.946 69.971 68.868 0.261 0.000 0.905 18 T HN -0.029 nan 8.240 nan 0.000 0.535 19 Q N 1.546 121.341 119.800 -0.008 0.000 2.391 19 Q HA 0.277 4.618 4.340 0.001 0.000 0.211 19 Q C 1.010 176.996 176.000 -0.024 0.000 0.908 19 Q CA 0.252 55.970 55.803 -0.143 0.000 0.920 19 Q CB 0.862 29.257 28.738 -0.571 0.000 1.056 19 Q HN 0.872 nan 8.270 nan 0.000 0.523 20 G N 0.160 109.023 108.800 0.105 0.000 2.556 20 G HA2 0.547 4.507 3.960 0.001 0.000 0.294 20 G HA3 0.547 4.507 3.960 0.001 0.000 0.294 20 G C -1.613 173.424 174.900 0.228 0.000 1.516 20 G CA -0.720 44.506 45.100 0.210 0.000 0.824 20 G HN 0.008 nan 8.290 nan 0.000 0.535 21 I N 2.078 122.777 120.570 0.215 0.000 2.478 21 I HA 0.418 4.588 4.170 0.001 0.000 0.287 21 I C -0.666 175.471 176.117 0.034 0.000 1.042 21 I CA -0.814 60.550 61.300 0.107 0.000 1.067 21 I CB 1.933 39.969 38.000 0.061 0.000 1.233 21 I HN 0.184 nan 8.210 nan 0.000 0.431 22 I N 4.608 125.188 120.570 0.017 0.000 2.493 22 I HA 0.639 4.810 4.170 0.001 0.000 0.298 22 I C 0.105 176.188 176.117 -0.057 0.000 0.998 22 I CA -0.428 60.870 61.300 -0.003 0.000 1.137 22 I CB 2.140 40.167 38.000 0.046 0.000 1.310 22 I HN 0.612 nan 8.210 nan 0.000 0.445 23 A N 6.406 129.193 122.820 -0.054 0.000 2.342 23 A HA 0.767 5.088 4.320 0.001 0.000 0.323 23 A C -1.061 176.502 177.584 -0.035 0.000 1.125 23 A CA -0.465 51.535 52.037 -0.062 0.000 0.785 23 A CB 1.475 20.445 19.000 -0.050 0.000 1.221 23 A HN 0.383 nan 8.150 nan 0.000 0.463 24 V N 2.387 122.266 119.914 -0.058 0.000 2.483 24 V HA 0.347 4.468 4.120 0.001 0.000 0.297 24 V C 0.041 176.139 176.094 0.006 0.000 1.027 24 V CA -0.576 61.721 62.300 -0.005 0.000 0.855 24 V CB 1.469 33.281 31.823 -0.017 0.000 0.995 24 V HN 1.012 nan 8.190 nan 0.000 0.424 25 E N 3.921 124.143 120.200 0.036 0.000 2.301 25 E HA 0.322 4.672 4.350 0.001 0.000 0.275 25 E C 0.080 176.708 176.600 0.046 0.000 1.030 25 E CA -0.734 55.688 56.400 0.037 0.000 0.852 25 E CB 0.967 30.689 29.700 0.037 0.000 1.060 25 E HN 0.747 nan 8.360 nan 0.000 0.401 26 K N 3.164 123.591 120.400 0.045 0.000 2.469 26 K HA -0.010 4.310 4.320 0.001 0.000 0.274 26 K C 0.391 177.015 176.600 0.040 0.000 0.983 26 K CA 0.212 56.526 56.287 0.045 0.000 0.974 26 K CB 0.919 33.450 32.500 0.052 0.000 0.913 26 K HN 0.477 nan 8.250 nan 0.000 0.493 27 R N 0.284 120.804 120.500 0.034 0.000 2.175 27 R HA -0.021 4.320 4.340 0.001 0.000 0.202 27 R C 0.500 176.817 176.300 0.029 0.000 1.018 27 R CA 0.783 56.904 56.100 0.034 0.000 1.029 27 R CB 0.255 30.573 30.300 0.030 0.000 0.959 27 R HN 0.880 nan 8.270 nan 0.000 0.480 28 Q N 0.135 119.951 119.800 0.026 0.000 2.648 28 Q HA 0.432 4.773 4.340 0.001 0.000 0.300 28 Q C -3.055 172.961 176.000 0.027 0.000 0.954 28 Q CA -2.281 53.536 55.803 0.024 0.000 0.757 28 Q CB 2.143 30.892 28.738 0.019 0.000 1.482 28 Q HN -0.249 nan 8.270 nan 0.000 0.437 29 P HA 0.130 nan 4.420 nan 0.000 0.272 29 P C -0.733 176.586 177.300 0.031 0.000 1.230 29 P CA -0.034 63.085 63.100 0.031 0.000 0.788 29 P CB 0.366 32.082 31.700 0.026 0.000 0.949 30 R N -1.182 119.343 120.500 0.042 0.000 3.758 30 R HA -0.180 4.160 4.340 0.001 0.000 0.299 30 R C -0.262 176.052 176.300 0.025 0.000 1.182 30 R CA 0.510 56.631 56.100 0.036 0.000 0.809 30 R CB -2.721 27.595 30.300 0.026 0.000 1.249 30 R HN 0.581 nan 8.270 nan 0.000 0.497 31 D N 0.930 121.347 120.400 0.029 0.000 2.412 31 D HA 0.054 4.694 4.640 0.001 0.000 0.257 31 D C 1.213 177.523 176.300 0.015 0.000 1.217 31 D CA 0.774 54.785 54.000 0.018 0.000 0.897 31 D CB 0.747 41.560 40.800 0.022 0.000 1.132 31 D HN 0.296 nan 8.370 nan 0.000 0.493 32 S N 3.344 119.044 115.700 0.001 0.000 2.447 32 S HA -0.211 4.259 4.470 0.001 0.000 0.233 32 S C 1.954 176.570 174.600 0.026 0.000 1.006 32 S CA 0.157 58.358 58.200 0.003 0.000 0.957 32 S CB -0.164 63.026 63.200 -0.017 0.000 0.773 32 S HN 0.516 nan 8.310 nan 0.000 0.507 33 L N 2.943 124.173 121.223 0.012 0.000 2.079 33 L HA -0.023 4.317 4.340 0.001 0.000 0.210 33 L C 2.088 179.085 176.870 0.211 0.000 1.081 33 L CA 2.148 57.023 54.840 0.058 0.000 0.752 33 L CB -0.805 41.217 42.059 -0.061 0.000 0.896 33 L HN 0.645 nan 8.230 nan 0.000 0.433 34 T N -5.471 109.146 114.554 0.105 0.000 3.228 34 T HA 0.259 4.609 4.350 0.001 0.000 0.278 34 T C 0.218 174.944 174.700 0.043 0.000 1.014 34 T CA 0.086 62.230 62.100 0.074 0.000 0.904 34 T CB -0.176 68.731 68.868 0.065 0.000 1.110 34 T HN 0.278 nan 8.240 nan 0.000 0.541 35 D N 1.244 121.663 120.400 0.033 0.000 2.870 35 D HA -0.176 4.464 4.640 0.001 0.000 0.228 35 D C 0.630 176.793 176.300 -0.228 0.000 1.147 35 D CA 1.280 55.231 54.000 -0.081 0.000 0.757 35 D CB -1.492 39.235 40.800 -0.122 0.000 1.091 35 D HN 0.600 nan 8.370 nan 0.000 0.429 36 Q N -3.138 116.628 119.800 -0.058 0.000 2.416 36 Q HA -0.214 4.127 4.340 0.001 0.000 0.235 36 Q C -0.029 176.096 176.000 0.209 0.000 0.773 36 Q CA 1.280 57.093 55.803 0.017 0.000 1.286 36 Q CB -0.950 27.774 28.738 -0.022 0.000 1.556 36 Q HN 0.495 nan 8.270 nan 0.000 0.650 37 F N -0.585 119.345 119.950 -0.033 0.000 2.452 37 F HA 0.329 4.856 4.527 0.001 0.000 0.353 37 F C 1.724 177.513 175.800 -0.019 0.000 1.089 37 F CA -1.024 56.949 58.000 -0.045 0.000 1.080 37 F CB 0.277 39.230 39.000 -0.079 0.000 1.399 37 F HN -0.188 nan 8.300 nan 0.000 0.492 38 D N -0.404 120.094 120.400 0.164 0.000 2.213 38 D HA 0.074 4.715 4.640 0.001 0.000 0.205 38 D C -0.172 176.171 176.300 0.071 0.000 0.961 38 D CA 1.320 55.364 54.000 0.072 0.000 0.853 38 D CB 0.710 41.516 40.800 0.011 0.000 0.967 38 D HN -0.032 nan 8.370 nan 0.000 0.496 39 V N 1.076 121.044 119.914 0.090 0.000 2.888 39 V HA 0.346 4.466 4.120 0.001 0.000 0.309 39 V C -0.872 175.260 176.094 0.064 0.000 1.114 39 V CA -0.881 61.454 62.300 0.058 0.000 0.940 39 V CB 3.135 34.984 31.823 0.044 0.000 1.021 39 V HN -0.061 nan 8.190 nan 0.000 0.426 40 L N 4.637 125.846 121.223 -0.024 0.000 2.333 40 L HA 0.693 5.033 4.340 0.001 0.000 0.280 40 L C -1.283 175.482 176.870 -0.175 0.000 1.004 40 L CA -0.346 54.426 54.840 -0.114 0.000 0.820 40 L CB 1.420 43.295 42.059 -0.307 0.000 1.247 40 L HN 0.571 nan 8.230 nan 0.000 0.416 41 L N 5.620 126.778 121.223 -0.109 0.000 2.296 41 L HA 0.466 4.806 4.340 0.001 0.000 0.286 41 L C -0.926 175.859 176.870 -0.142 0.000 1.023 41 L CA -0.708 54.068 54.840 -0.107 0.000 0.812 41 L CB 1.853 43.895 42.059 -0.028 0.000 1.223 41 L HN 0.487 nan 8.230 nan 0.000 0.421 42 L N 5.348 126.481 121.223 -0.150 0.000 2.294 42 L HA 0.511 4.852 4.340 0.001 0.000 0.283 42 L C -0.751 176.134 176.870 0.025 0.000 1.015 42 L CA -0.226 54.576 54.840 -0.063 0.000 0.831 42 L CB 1.559 43.586 42.059 -0.053 0.000 1.217 42 L HN 0.243 nan 8.230 nan 0.000 0.420 43 V N 6.811 126.746 119.914 0.035 0.000 2.347 43 V HA 0.440 4.560 4.120 0.001 0.000 0.280 43 V C 0.001 176.148 176.094 0.089 0.000 1.021 43 V CA -0.395 61.924 62.300 0.032 0.000 0.847 43 V CB 1.267 33.024 31.823 -0.110 0.000 0.990 43 V HN 0.576 nan 8.190 nan 0.000 0.444 44 I N 4.375 124.998 120.570 0.088 0.000 2.336 44 I HA 0.575 4.745 4.170 0.001 0.000 0.292 44 I C 0.372 176.450 176.117 -0.066 0.000 0.991 44 I CA 0.472 61.785 61.300 0.022 0.000 1.227 44 I CB 1.819 39.823 38.000 0.006 0.000 1.366 44 I HN 0.638 nan 8.210 nan 0.000 0.466 45 T N 4.646 119.133 114.554 -0.111 0.000 2.883 45 T HA 0.494 4.845 4.350 0.001 0.000 0.296 45 T C 0.511 174.973 174.700 -0.397 0.000 1.117 45 T CA -0.602 61.419 62.100 -0.132 0.000 1.006 45 T CB 1.263 70.154 68.868 0.038 0.000 1.191 45 T HN 0.615 nan 8.240 nan 0.000 0.508 46 R N 0.946 121.257 120.500 -0.315 0.000 2.468 46 R HA 0.189 4.529 4.340 0.001 0.000 0.280 46 R C -0.173 176.065 176.300 -0.104 0.000 0.963 46 R CA -0.436 55.420 56.100 -0.407 0.000 1.083 46 R CB 0.260 30.448 30.300 -0.187 0.000 1.200 46 R HN 0.520 nan 8.270 nan 0.000 0.541 47 D N 1.977 122.390 120.400 0.022 0.000 2.520 47 D HA -0.036 4.604 4.640 0.001 0.000 0.243 47 D C -1.617 174.817 176.300 0.224 0.000 1.160 47 D CA -1.364 52.754 54.000 0.198 0.000 0.877 47 D CB 1.320 42.260 40.800 0.233 0.000 1.150 47 D HN -0.016 nan 8.370 nan 0.000 0.494 48 P HA -0.063 nan 4.420 nan 0.000 0.229 48 P C 0.998 178.380 177.300 0.136 0.000 1.160 48 P CA 0.668 63.877 63.100 0.182 0.000 0.777 48 P CB 0.125 31.896 31.700 0.118 0.000 0.814 49 S N -2.303 113.471 115.700 0.123 0.000 2.558 49 S HA 0.087 4.558 4.470 0.001 0.000 0.217 49 S C 0.712 175.364 174.600 0.087 0.000 0.975 49 S CA -0.081 58.167 58.200 0.080 0.000 0.912 49 S CB -0.686 62.544 63.200 0.051 0.000 0.776 49 S HN -0.134 nan 8.310 nan 0.000 0.526 50 V N 1.355 121.354 119.914 0.142 0.000 2.483 50 V HA 0.457 4.577 4.120 0.001 0.000 0.295 50 V C 0.678 176.881 176.094 0.182 0.000 1.035 50 V CA -0.497 61.891 62.300 0.146 0.000 0.896 50 V CB 1.743 33.657 31.823 0.153 0.000 0.986 50 V HN 0.305 nan 8.190 nan 0.000 0.447 51 E N 2.692 122.983 120.200 0.150 0.000 2.329 51 E HA 0.237 4.587 4.350 0.001 0.000 0.189 51 E C -0.863 175.909 176.600 0.287 0.000 0.997 51 E CA -0.073 56.431 56.400 0.173 0.000 1.062 51 E CB 0.911 30.701 29.700 0.150 0.000 1.260 51 E HN 0.619 nan 8.360 nan 0.000 0.490 52 W N 0.688 122.046 121.300 0.097 0.000 3.544 52 W HA 0.498 5.159 4.660 0.001 0.000 0.326 52 W C -1.329 175.259 176.519 0.115 0.000 1.137 52 W CA -0.405 57.029 57.345 0.149 0.000 1.252 52 W CB 1.288 30.916 29.460 0.281 0.000 1.302 52 W HN -0.066 nan 8.180 nan 0.000 0.467 53 T N 3.719 117.877 114.554 -0.661 0.000 2.812 53 T HA 0.802 5.153 4.350 0.001 0.000 0.294 53 T C -1.969 172.280 174.700 -0.752 0.000 1.159 53 T CA -0.467 61.144 62.100 -0.815 0.000 1.008 53 T CB 1.374 70.016 68.868 -0.376 0.000 1.289 53 T HN 0.362 nan 8.240 nan 0.000 0.514 54 V N 2.605 122.126 119.914 -0.656 0.000 2.709 54 V HA 0.633 4.754 4.120 0.001 0.000 0.308 54 V C -0.835 175.004 176.094 -0.424 0.000 1.062 54 V CA -0.893 61.073 62.300 -0.557 0.000 0.901 54 V CB 2.093 33.525 31.823 -0.652 0.000 1.003 54 V HN 0.829 nan 8.190 nan 0.000 0.425 55 K N 2.532 122.744 120.400 -0.313 0.000 2.371 55 K HA 0.687 5.007 4.320 0.001 0.000 0.251 55 K C -1.296 175.130 176.600 -0.290 0.000 0.934 55 K CA -0.806 55.269 56.287 -0.353 0.000 0.798 55 K CB 2.489 34.848 32.500 -0.235 0.000 1.204 55 K HN 0.801 nan 8.250 nan 0.000 0.427 56 H N 1.371 120.157 119.070 -0.474 0.000 2.529 56 H HA 0.362 4.919 4.556 0.001 0.000 0.348 56 H C -1.240 173.821 175.328 -0.445 0.000 1.079 56 H CA -0.862 55.048 56.048 -0.231 0.000 1.198 56 H CB 1.247 31.052 29.762 0.071 0.000 1.521 56 H HN 0.447 nan 8.280 nan 0.000 0.514 57 Y N 0.657 121.092 120.300 0.225 0.000 2.605 57 Y HA 0.437 4.988 4.550 0.001 0.000 0.343 57 Y C -0.166 175.697 175.900 -0.063 0.000 1.036 57 Y CA -1.120 57.023 58.100 0.072 0.000 1.065 57 Y CB 1.887 40.383 38.460 0.060 0.000 1.288 57 Y HN 0.422 nan 8.280 nan 0.000 0.481 58 R N 1.583 122.146 120.500 0.105 0.000 2.561 58 R HA 0.706 5.047 4.340 0.001 0.000 0.297 58 R C -2.233 174.075 176.300 0.012 0.000 0.969 58 R CA -0.591 55.495 56.100 -0.023 0.000 0.879 58 R CB 1.058 31.305 30.300 -0.088 0.000 1.178 58 R HN 0.826 nan 8.270 nan 0.000 0.445 59 L N 5.819 127.033 121.223 -0.016 0.000 2.353 59 L HA 0.346 4.686 4.340 0.001 0.000 0.270 59 L C -0.185 176.669 176.870 -0.026 0.000 1.003 59 L CA -0.531 54.298 54.840 -0.017 0.000 0.862 59 L CB 1.299 43.346 42.059 -0.020 0.000 1.221 59 L HN 0.931 nan 8.230 nan 0.000 0.430 60 N N 0.974 119.660 118.700 -0.024 0.000 2.639 60 N HA -0.289 4.451 4.740 0.001 0.000 0.188 60 N C 1.137 176.626 175.510 -0.035 0.000 0.541 60 N CA 2.472 55.507 53.050 -0.025 0.000 1.646 60 N CB -0.855 37.620 38.487 -0.021 0.000 1.456 60 N HN 0.682 nan 8.380 nan 0.000 0.391 61 T N -1.862 112.670 114.554 -0.038 0.000 2.985 61 T HA 0.441 4.791 4.350 0.001 0.000 0.254 61 T C 0.656 175.313 174.700 -0.072 0.000 1.021 61 T CA -0.070 62.000 62.100 -0.050 0.000 0.957 61 T CB 0.265 69.112 68.868 -0.035 0.000 1.047 61 T HN 0.294 nan 8.240 nan 0.000 0.511 62 L N 3.143 124.328 121.223 -0.064 0.000 2.315 62 L HA 0.427 4.768 4.340 0.001 0.000 0.283 62 L C -0.052 176.741 176.870 -0.129 0.000 1.089 62 L CA -0.438 54.358 54.840 -0.073 0.000 0.833 62 L CB 0.426 42.465 42.059 -0.033 0.000 1.170 62 L HN 0.075 nan 8.230 nan 0.000 0.442 63 R N 4.291 124.650 120.500 -0.235 0.000 2.254 63 R HA 0.560 4.900 4.340 0.001 0.000 0.318 63 R C -1.227 174.913 176.300 -0.266 0.000 1.031 63 R CA -0.679 55.118 56.100 -0.505 0.000 0.905 63 R CB 1.384 31.010 30.300 -1.123 0.000 1.050 63 R HN 0.403 nan 8.270 nan 0.000 0.456 64 V N 1.891 121.767 119.914 -0.064 0.000 2.487 64 V HA 0.222 4.343 4.120 0.001 0.000 0.298 64 V C -0.121 176.236 176.094 0.438 0.000 1.028 64 V CA -0.660 61.771 62.300 0.217 0.000 0.860 64 V CB 1.813 33.762 31.823 0.210 0.000 0.991 64 V HN 0.727 nan 8.190 nan 0.000 0.427 65 S N 5.190 121.147 115.700 0.429 0.000 2.442 65 S HA 0.702 5.172 4.470 0.001 0.000 0.297 65 S C -0.862 173.905 174.600 0.278 0.000 1.131 65 S CA -0.476 57.946 58.200 0.370 0.000 1.092 65 S CB 0.777 64.105 63.200 0.213 0.000 0.998 65 S HN 0.679 nan 8.310 nan 0.000 0.478 66 L N 6.589 127.964 121.223 0.253 0.000 2.298 66 L HA 0.543 4.883 4.340 0.001 0.000 0.284 66 L C -0.714 176.207 176.870 0.085 0.000 1.013 66 L CA -0.519 54.412 54.840 0.152 0.000 0.824 66 L CB 0.770 42.934 42.059 0.175 0.000 1.221 66 L HN 0.747 nan 8.230 nan 0.000 0.418 67 H N 5.730 124.797 119.070 -0.005 0.000 2.519 67 H HA 0.306 4.862 4.556 0.001 0.000 0.316 67 H C -1.028 174.369 175.328 0.116 0.000 1.065 67 H CA -0.693 55.429 56.048 0.124 0.000 1.264 67 H CB 2.302 32.215 29.762 0.252 0.000 1.413 67 H HN 0.366 nan 8.280 nan 0.000 0.465 68 L N 5.231 126.551 121.223 0.162 0.000 2.305 68 L HA 0.382 4.722 4.340 0.001 0.000 0.284 68 L C -1.096 175.928 176.870 0.256 0.000 1.013 68 L CA -0.519 54.398 54.840 0.128 0.000 0.819 68 L CB 1.354 43.434 42.059 0.036 0.000 1.227 68 L HN 0.381 nan 8.230 nan 0.000 0.417 69 V N 5.147 125.219 119.914 0.265 0.000 2.760 69 V HA 0.410 4.531 4.120 0.001 0.000 0.309 69 V C -0.664 175.507 176.094 0.128 0.000 1.077 69 V CA -0.620 61.849 62.300 0.282 0.000 0.910 69 V CB 1.643 33.668 31.823 0.338 0.000 1.008 69 V HN 0.861 nan 8.190 nan 0.000 0.424 70 H N 3.550 122.645 119.070 0.041 0.000 2.897 70 H HA 0.103 4.660 4.556 0.001 0.000 0.347 70 H C 1.128 176.422 175.328 -0.057 0.000 1.068 70 H CA 1.470 57.514 56.048 -0.007 0.000 1.426 70 H CB 1.405 31.157 29.762 -0.016 0.000 1.410 70 H HN 0.972 nan 8.280 nan 0.000 0.597 71 E N 2.936 123.058 120.200 -0.129 0.000 2.171 71 E HA -0.233 4.117 4.350 0.001 0.000 0.197 71 E C 1.255 177.939 176.600 0.140 0.000 0.997 71 E CA 1.321 57.712 56.400 -0.014 0.000 0.810 71 E CB 0.227 29.834 29.700 -0.155 0.000 0.738 71 E HN 0.725 nan 8.360 nan 0.000 0.467 72 Q N -0.467 119.536 119.800 0.339 0.000 2.311 72 Q HA -0.043 4.297 4.340 0.001 0.000 0.203 72 Q C 2.147 178.106 176.000 -0.069 0.000 0.954 72 Q CA 0.826 56.686 55.803 0.096 0.000 0.885 72 Q CB 0.478 29.212 28.738 -0.006 0.000 0.963 72 Q HN 0.189 nan 8.270 nan 0.000 0.471 73 V N 0.635 120.464 119.914 -0.142 0.000 2.323 73 V HA -0.210 3.910 4.120 0.001 0.000 0.244 73 V C 2.031 177.645 176.094 -0.801 0.000 1.041 73 V CA 1.256 63.272 62.300 -0.472 0.000 1.025 73 V CB -0.391 31.155 31.823 -0.462 0.000 0.656 73 V HN 0.321 nan 8.190 nan 0.000 0.451 74 L N 0.359 121.264 121.223 -0.530 0.000 2.046 74 L HA -0.140 4.200 4.340 0.001 0.000 0.208 74 L C 2.640 179.482 176.870 -0.047 0.000 1.077 74 L CA 2.489 57.166 54.840 -0.271 0.000 0.747 74 L CB -0.879 41.197 42.059 0.027 0.000 0.896 74 L HN 0.345 nan 8.230 nan 0.000 0.432 75 S N -0.562 115.130 115.700 -0.014 0.000 2.370 75 S HA -0.295 4.176 4.470 0.001 0.000 0.226 75 S C 2.357 176.977 174.600 0.033 0.000 1.033 75 S CA 1.689 59.915 58.200 0.044 0.000 1.011 75 S CB -0.456 62.779 63.200 0.059 0.000 0.852 75 S HN 0.601 nan 8.310 nan 0.000 0.457 76 R N -1.055 119.429 120.500 -0.027 0.000 2.092 76 R HA -0.072 4.268 4.340 0.001 0.000 0.231 76 R C 2.054 178.427 176.300 0.121 0.000 1.119 76 R CA 1.552 57.660 56.100 0.013 0.000 0.970 76 R CB -0.355 29.923 30.300 -0.036 0.000 0.864 76 R HN 0.505 nan 8.270 nan 0.000 0.440 77 W N 1.048 122.343 121.300 -0.007 0.000 2.358 77 W HA -0.119 4.541 4.660 0.001 0.000 0.303 77 W C 1.963 178.449 176.519 -0.056 0.000 1.208 77 W CA 0.663 57.979 57.345 -0.048 0.000 1.274 77 W CB -0.869 28.545 29.460 -0.077 0.000 1.138 77 W HN 0.149 nan 8.180 nan 0.000 0.515 78 L N -0.544 120.800 121.223 0.202 0.000 2.056 78 L HA -0.198 4.143 4.340 0.001 0.000 0.207 78 L C 2.321 179.231 176.870 0.067 0.000 1.078 78 L CA 1.126 56.014 54.840 0.080 0.000 0.749 78 L CB -0.892 41.203 42.059 0.059 0.000 0.901 78 L HN -0.148 nan 8.230 nan 0.000 0.433 79 I N -0.313 120.310 120.570 0.089 0.000 2.286 79 I HA -0.287 3.884 4.170 0.001 0.000 0.248 79 I C 2.009 178.181 176.117 0.092 0.000 1.115 79 I CA 1.342 62.698 61.300 0.093 0.000 1.392 79 I CB 0.011 38.053 38.000 0.071 0.000 1.065 79 I HN 0.244 nan 8.210 nan 0.000 0.418 80 L N -0.315 120.956 121.223 0.079 0.000 2.585 80 L HA 0.129 4.469 4.340 0.001 0.000 0.226 80 L C 0.554 177.450 176.870 0.045 0.000 1.113 80 L CA -0.018 54.854 54.840 0.054 0.000 0.876 80 L CB -0.303 41.788 42.059 0.053 0.000 1.072 80 L HN 0.315 nan 8.230 nan 0.000 0.468 81 N N 0.725 119.450 118.700 0.042 0.000 2.740 81 N HA -0.238 4.502 4.740 0.001 0.000 0.248 81 N C 0.619 176.094 175.510 -0.059 0.000 1.062 81 N CA 0.711 53.753 53.050 -0.014 0.000 0.704 81 N CB -0.518 37.995 38.487 0.044 0.000 0.968 81 N HN 0.413 nan 8.380 nan 0.000 0.547 82 A N -0.618 122.170 122.820 -0.052 0.000 2.251 82 A HA 0.213 4.534 4.320 0.001 0.000 0.209 82 A C 0.816 178.205 177.584 -0.326 0.000 1.187 82 A CA 0.438 52.398 52.037 -0.128 0.000 0.823 82 A CB 0.184 19.163 19.000 -0.034 0.000 0.846 82 A HN 0.424 nan 8.150 nan 0.000 0.486 83 N N -0.161 118.332 118.700 -0.344 0.000 2.701 83 N HA 0.154 4.895 4.740 0.001 0.000 0.258 83 N C 0.286 175.545 175.510 -0.418 0.000 1.262 83 N CA -0.387 52.344 53.050 -0.531 0.000 0.780 83 N CB 0.611 38.559 38.487 -0.898 0.000 1.380 83 N HN 0.000 nan 8.380 nan 0.000 0.548 84 R N 1.127 121.408 120.500 -0.365 0.000 2.189 84 R HA 0.097 4.437 4.340 0.001 0.000 0.223 84 R C 1.553 177.621 176.300 -0.386 0.000 1.092 84 R CA 0.570 56.484 56.100 -0.310 0.000 0.989 84 R CB 0.016 30.178 30.300 -0.230 0.000 0.876 84 R HN 0.517 nan 8.270 nan 0.000 0.457 85 R N 0.090 120.248 120.500 -0.570 0.000 2.075 85 R HA 0.017 4.357 4.340 0.001 0.000 0.232 85 R C 2.125 177.685 176.300 -1.233 0.000 1.126 85 R CA 1.303 56.868 56.100 -0.891 0.000 0.963 85 R CB -0.242 29.403 30.300 -1.092 0.000 0.858 85 R HN 0.156 nan 8.270 nan 0.000 0.435 86 A N 0.500 122.722 122.820 -0.996 0.000 1.972 86 A HA -0.109 4.212 4.320 0.001 0.000 0.219 86 A C 2.268 179.741 177.584 -0.184 0.000 1.169 86 A CA 1.276 53.000 52.037 -0.522 0.000 0.635 86 A CB -0.377 18.540 19.000 -0.139 0.000 0.810 86 A HN 0.127 nan 8.150 nan 0.000 0.446 87 V N -0.875 118.898 119.914 -0.234 0.000 2.358 87 V HA -0.265 3.856 4.120 0.001 0.000 0.246 87 V C 2.392 178.433 176.094 -0.088 0.000 1.047 87 V CA 2.337 64.544 62.300 -0.153 0.000 1.035 87 V CB -0.971 30.713 31.823 -0.232 0.000 0.658 87 V HN 0.855 nan 8.190 nan 0.000 0.452 88 H N -1.427 117.513 119.070 -0.217 0.000 2.357 88 H HA -0.206 4.350 4.556 0.001 0.000 0.301 88 H C 2.141 177.500 175.328 0.053 0.000 1.082 88 H CA 2.171 58.151 56.048 -0.114 0.000 1.342 88 H CB -0.019 29.651 29.762 -0.153 0.000 1.389 88 H HN 0.403 nan 8.280 nan 0.000 0.511 89 W N 0.363 121.754 121.300 0.153 0.000 2.317 89 W HA -0.197 4.463 4.660 0.001 0.000 0.318 89 W C 2.448 179.000 176.519 0.055 0.000 1.227 89 W CA 1.173 58.577 57.345 0.097 0.000 1.269 89 W CB -1.240 28.245 29.460 0.042 0.000 1.155 89 W HN 0.150 nan 8.180 nan 0.000 0.484 90 V N 0.918 120.993 119.914 0.269 0.000 2.358 90 V HA -0.280 3.841 4.120 0.001 0.000 0.246 90 V C 2.533 178.656 176.094 0.048 0.000 1.047 90 V CA 2.492 64.872 62.300 0.133 0.000 1.035 90 V CB -1.337 30.535 31.823 0.082 0.000 0.658 90 V HN 0.279 nan 8.190 nan 0.000 0.452 91 S N -0.459 115.240 115.700 -0.001 0.000 2.395 91 S HA -0.096 4.374 4.470 0.001 0.000 0.225 91 S C 1.739 176.297 174.600 -0.069 0.000 1.027 91 S CA 0.970 59.130 58.200 -0.067 0.000 0.965 91 S CB -0.172 62.949 63.200 -0.132 0.000 0.812 91 S HN 0.585 nan 8.310 nan 0.000 0.482 92 E N 1.526 121.690 120.200 -0.061 0.000 2.340 92 E HA 0.276 4.627 4.350 0.001 0.000 0.198 92 E C 1.258 177.891 176.600 0.055 0.000 0.961 92 E CA 0.434 56.810 56.400 -0.041 0.000 0.905 92 E CB -0.624 28.998 29.700 -0.130 0.000 0.884 92 E HN 0.569 nan 8.360 nan 0.000 0.491 93 G N 1.165 110.028 108.800 0.106 0.000 2.614 93 G HA2 0.128 4.089 3.960 0.001 0.000 0.239 93 G HA3 0.128 4.089 3.960 0.001 0.000 0.239 93 G C -0.133 174.792 174.900 0.042 0.000 1.240 93 G CA -0.036 45.119 45.100 0.092 0.000 0.842 93 G HN -0.080 nan 8.290 nan 0.000 0.584 94 T N 1.481 116.049 114.554 0.024 0.000 2.767 94 T HA 0.318 4.668 4.350 0.001 0.000 0.288 94 T C 0.687 175.382 174.700 -0.008 0.000 0.963 94 T CA -0.085 62.018 62.100 0.005 0.000 1.019 94 T CB 0.921 69.789 68.868 0.000 0.000 0.923 94 T HN 0.300 nan 8.240 nan 0.000 0.468 95 I N 4.489 125.054 120.570 -0.009 0.000 2.517 95 I HA 0.040 4.210 4.170 0.001 0.000 0.285 95 I C 0.735 176.833 176.117 -0.031 0.000 1.106 95 I CA -0.262 61.030 61.300 -0.013 0.000 1.402 95 I CB 0.616 38.607 38.000 -0.015 0.000 1.399 95 I HN 0.584 nan 8.210 nan 0.000 0.535 96 I N 6.869 127.405 120.570 -0.057 0.000 3.081 96 I HA 0.166 4.336 4.170 0.001 0.000 0.274 96 I C 0.164 176.279 176.117 -0.003 0.000 1.178 96 I CA 0.823 62.044 61.300 -0.133 0.000 1.460 96 I CB -0.378 37.387 38.000 -0.392 0.000 1.137 96 I HN 0.413 nan 8.210 nan 0.000 0.443 97 F N 1.147 121.028 119.950 -0.115 0.000 2.688 97 F HA 0.470 4.997 4.527 0.001 0.000 0.308 97 F C -1.387 174.426 175.800 0.021 0.000 1.117 97 F CA -0.777 57.205 58.000 -0.030 0.000 0.976 97 F CB 1.196 40.193 39.000 -0.005 0.000 1.291 97 F HN 0.148 nan 8.300 nan 0.000 0.439 98 E N 3.959 123.560 120.200 -0.998 0.000 2.407 98 E HA 0.574 4.924 4.350 0.001 0.000 0.279 98 E C -1.886 174.223 176.600 -0.818 0.000 1.012 98 E CA -1.309 54.678 56.400 -0.688 0.000 0.800 98 E CB 2.362 31.939 29.700 -0.205 0.000 1.276 98 E HN 0.719 nan 8.360 nan 0.000 0.452 99 R N 0.882 121.148 120.500 -0.390 0.000 2.711 99 R HA 0.425 4.765 4.340 0.001 0.000 0.284 99 R C -0.386 175.879 176.300 -0.058 0.000 0.968 99 R CA -0.837 55.145 56.100 -0.196 0.000 0.924 99 R CB 0.994 31.250 30.300 -0.072 0.000 1.162 99 R HN 0.720 nan 8.270 nan 0.000 0.465 100 N N 2.118 120.795 118.700 -0.038 0.000 2.714 100 N HA -0.216 4.524 4.740 0.001 0.000 0.250 100 N C -0.975 174.546 175.510 0.020 0.000 1.117 100 N CA 1.397 54.450 53.050 0.005 0.000 0.719 100 N CB -0.934 37.574 38.487 0.035 0.000 1.081 100 N HN 0.862 nan 8.380 nan 0.000 0.557 101 D N -2.209 118.182 120.400 -0.014 0.000 2.751 101 D HA -0.263 4.378 4.640 0.001 0.000 0.233 101 D C 0.900 177.204 176.300 0.006 0.000 1.149 101 D CA 1.080 55.068 54.000 -0.019 0.000 0.682 101 D CB -1.325 39.460 40.800 -0.025 0.000 1.068 101 D HN 0.661 nan 8.370 nan 0.000 0.429 102 Y N 0.380 120.641 120.300 -0.064 0.000 2.128 102 Y HA -0.166 4.384 4.550 0.001 0.000 0.284 102 Y C 2.171 178.055 175.900 -0.026 0.000 1.154 102 Y CA 1.771 59.849 58.100 -0.038 0.000 1.149 102 Y CB -0.261 38.179 38.460 -0.033 0.000 0.976 102 Y HN 0.243 nan 8.280 nan 0.000 0.505 103 L N -1.341 119.828 121.223 -0.090 0.000 2.209 103 L HA -0.118 4.223 4.340 0.001 0.000 0.207 103 L C 2.287 179.075 176.870 -0.137 0.000 1.094 103 L CA 1.230 55.981 54.840 -0.148 0.000 0.790 103 L CB -0.607 41.460 42.059 0.013 0.000 0.932 103 L HN 0.163 nan 8.230 nan 0.000 0.447 104 T N -0.635 113.861 114.554 -0.096 0.000 2.708 104 T HA -0.173 4.177 4.350 0.001 0.000 0.266 104 T C 1.362 176.005 174.700 -0.094 0.000 1.037 104 T CA 1.562 63.615 62.100 -0.077 0.000 1.146 104 T CB -0.148 68.686 68.868 -0.056 0.000 0.865 104 T HN 0.283 nan 8.240 nan 0.000 0.435 105 D N 0.663 120.992 120.400 -0.118 0.000 2.149 105 D HA 0.021 4.661 4.640 0.001 0.000 0.201 105 D C 1.981 178.189 176.300 -0.153 0.000 0.972 105 D CA 0.355 54.286 54.000 -0.114 0.000 0.835 105 D CB -0.396 40.345 40.800 -0.099 0.000 0.966 105 D HN 0.159 nan 8.370 nan 0.000 0.476 106 L N 1.288 122.357 121.223 -0.255 0.000 2.056 106 L HA -0.111 4.229 4.340 0.001 0.000 0.207 106 L C 1.894 178.674 176.870 -0.151 0.000 1.078 106 L CA 1.727 56.407 54.840 -0.267 0.000 0.749 106 L CB -0.276 41.514 42.059 -0.448 0.000 0.901 106 L HN -0.154 nan 8.230 nan 0.000 0.433 107 K N -1.115 119.210 120.400 -0.126 0.000 2.097 107 K HA -0.180 4.141 4.320 0.001 0.000 0.206 107 K C 2.230 178.788 176.600 -0.071 0.000 1.049 107 K CA 1.508 57.745 56.287 -0.084 0.000 0.933 107 K CB -0.098 32.363 32.500 -0.066 0.000 0.717 107 K HN 0.107 nan 8.250 nan 0.000 0.442 108 K N 0.789 121.148 120.400 -0.069 0.000 2.057 108 K HA -0.123 4.197 4.320 0.001 0.000 0.206 108 K C 2.080 178.656 176.600 -0.040 0.000 1.050 108 K CA 1.427 57.684 56.287 -0.049 0.000 0.935 108 K CB -0.284 32.190 32.500 -0.044 0.000 0.715 108 K HN 0.361 nan 8.250 nan 0.000 0.439 109 Q N -0.131 119.639 119.800 -0.050 0.000 2.291 109 Q HA 0.116 4.456 4.340 0.001 0.000 0.205 109 Q C 2.042 178.028 176.000 -0.024 0.000 0.970 109 Q CA 0.923 56.709 55.803 -0.029 0.000 0.876 109 Q CB -0.112 28.605 28.738 -0.035 0.000 0.935 109 Q HN 0.320 nan 8.270 nan 0.000 0.455 110 L N 0.074 121.266 121.223 -0.052 0.000 2.395 110 L HA -0.064 4.276 4.340 0.001 0.000 0.218 110 L C 1.754 178.588 176.870 -0.061 0.000 1.130 110 L CA 0.724 55.519 54.840 -0.075 0.000 0.826 110 L CB -0.095 41.901 42.059 -0.105 0.000 0.941 110 L HN 0.170 nan 8.230 nan 0.000 0.451 111 R N -0.252 120.228 120.500 -0.034 0.000 2.313 111 R HA 0.060 4.401 4.340 0.001 0.000 0.199 111 R C -0.194 176.122 176.300 0.025 0.000 0.958 111 R CA 0.077 56.167 56.100 -0.016 0.000 1.047 111 R CB -0.000 30.288 30.300 -0.019 0.000 0.955 111 R HN 0.336 nan 8.270 nan 0.000 0.481 112 N N 0.021 118.749 118.700 0.048 0.000 2.292 112 N HA 0.196 4.936 4.740 0.001 0.000 0.303 112 N C -1.567 174.062 175.510 0.198 0.000 1.140 112 N CA -0.480 52.630 53.050 0.101 0.000 0.788 112 N CB 1.557 40.087 38.487 0.073 0.000 1.361 112 N HN -0.130 nan 8.380 nan 0.000 0.489 113 F N 2.602 122.571 119.950 0.032 0.000 2.552 113 F HA 0.454 4.982 4.527 0.001 0.000 0.369 113 F C -2.237 173.548 175.800 -0.025 0.000 1.112 113 F CA -2.633 55.371 58.000 0.007 0.000 1.129 113 F CB 0.195 39.134 39.000 -0.101 0.000 1.360 113 F HN 0.208 nan 8.300 nan 0.000 0.473 114 P HA 0.058 nan 4.420 nan 0.000 0.265 114 P C 0.898 178.150 177.300 -0.081 0.000 1.193 114 P CA 0.198 63.346 63.100 0.079 0.000 0.765 114 P CB 0.869 32.630 31.700 0.102 0.000 0.823 115 E N 0.905 121.038 120.200 -0.113 0.000 2.118 115 E HA -0.169 4.182 4.350 0.001 0.000 0.195 115 E C 1.736 178.252 176.600 -0.141 0.000 0.992 115 E CA 1.638 57.928 56.400 -0.184 0.000 0.804 115 E CB -0.550 29.083 29.700 -0.111 0.000 0.741 115 E HN 0.506 nan 8.360 nan 0.000 0.458 116 T N 0.487 115.020 114.554 -0.036 0.000 2.777 116 T HA -0.141 4.209 4.350 0.001 0.000 0.266 116 T C 1.613 176.316 174.700 0.006 0.000 1.040 116 T CA 1.412 63.547 62.100 0.059 0.000 1.141 116 T CB 0.064 68.994 68.868 0.103 0.000 0.868 116 T HN 0.196 nan 8.240 nan 0.000 0.444 117 E N 0.223 120.420 120.200 -0.006 0.000 2.072 117 E HA -0.100 4.250 4.350 0.001 0.000 0.191 117 E C 2.482 179.051 176.600 -0.051 0.000 0.985 117 E CA 0.809 57.231 56.400 0.038 0.000 0.801 117 E CB -0.140 29.702 29.700 0.236 0.000 0.750 117 E HN 0.378 nan 8.360 nan 0.000 0.452 118 R N 0.524 120.809 120.500 -0.357 0.000 2.081 118 R HA -0.123 4.217 4.340 0.001 0.000 0.235 118 R C 2.247 178.343 176.300 -0.340 0.000 1.131 118 R CA 1.567 57.247 56.100 -0.700 0.000 0.960 118 R CB -0.273 29.234 30.300 -1.322 0.000 0.856 118 R HN 0.211 nan 8.270 nan 0.000 0.436 119 C N 0.413 119.559 119.300 -0.257 0.000 2.440 119 C HA -0.038 4.422 4.460 0.001 0.000 0.278 119 C C 2.464 177.312 174.990 -0.237 0.000 1.295 119 C CA 0.108 59.028 59.018 -0.164 0.000 1.738 119 C CB -0.904 26.823 27.740 -0.023 0.000 1.987 119 C HN 0.556 nan 8.230 nan 0.000 0.492 120 L N 1.234 122.187 121.223 -0.450 0.000 2.046 120 L HA -0.065 4.276 4.340 0.001 0.000 0.208 120 L C 1.477 178.133 176.870 -0.357 0.000 1.077 120 L CA 1.691 56.067 54.840 -0.774 0.000 0.747 120 L CB -0.993 40.546 42.059 -0.866 0.000 0.896 120 L HN 0.442 nan 8.230 nan 0.000 0.432 124 L N 1.522 122.696 121.223 -0.081 0.000 2.093 124 L HA -0.006 4.335 4.340 0.001 0.000 0.208 124 L C 2.531 179.326 176.870 -0.125 0.000 1.085 124 L CA 1.725 56.507 54.840 -0.097 0.000 0.755 124 L CB -0.321 41.675 42.059 -0.104 0.000 0.904 124 L HN 0.415 nan 8.230 nan 0.000 0.435 125 S N -0.296 115.343 115.700 -0.102 0.000 2.357 125 S HA -0.198 4.272 4.470 0.001 0.000 0.221 125 S C 1.996 176.502 174.600 -0.157 0.000 1.031 125 S CA 0.958 59.072 58.200 -0.143 0.000 0.982 125 S CB -0.342 62.811 63.200 -0.079 0.000 0.853 125 S HN 0.372 nan 8.310 nan 0.000 0.458 126 F N 2.428 122.265 119.950 -0.188 0.000 2.120 126 F HA -0.094 4.434 4.527 0.001 0.000 0.300 126 F C 2.285 177.937 175.800 -0.247 0.000 1.095 126 F CA 1.436 59.322 58.000 -0.189 0.000 1.249 126 F CB -0.716 38.207 39.000 -0.128 0.000 0.995 126 F HN 0.291 nan 8.300 nan 0.000 0.480 127 A N -0.257 122.518 122.820 -0.076 0.000 1.933 127 A HA -0.163 4.158 4.320 0.001 0.000 0.218 127 A C 2.233 179.632 177.584 -0.307 0.000 1.175 127 A CA 1.901 53.830 52.037 -0.179 0.000 0.628 127 A CB -0.798 18.140 19.000 -0.104 0.000 0.814 127 A HN 0.302 nan 8.150 nan 0.000 0.444 128 K N -0.920 119.242 120.400 -0.397 0.000 2.103 128 K HA 0.001 4.321 4.320 0.001 0.000 0.204 128 K C 2.059 178.368 176.600 -0.485 0.000 1.052 128 K CA 1.074 57.022 56.287 -0.566 0.000 0.945 128 K CB -1.019 30.826 32.500 -1.092 0.000 0.722 128 K HN 0.593 nan 8.250 nan 0.000 0.443 129 L N 0.751 121.698 121.223 -0.459 0.000 2.017 129 L HA -0.033 4.308 4.340 0.001 0.000 0.208 129 L C 2.118 178.806 176.870 -0.303 0.000 1.073 129 L CA 1.703 56.373 54.840 -0.283 0.000 0.745 129 L CB -0.742 41.100 42.059 -0.362 0.000 0.894 129 L HN 0.211 nan 8.230 nan 0.000 0.432 130 L N 0.229 121.136 121.223 -0.528 0.000 2.017 130 L HA -0.152 4.189 4.340 0.001 0.000 0.208 130 L C 2.956 179.719 176.870 -0.179 0.000 1.073 130 L CA 2.705 57.245 54.840 -0.500 0.000 0.745 130 L CB -1.091 40.524 42.059 -0.740 0.000 0.894 130 L HN 0.342 nan 8.230 nan 0.000 0.432 131 R N -0.284 120.113 120.500 -0.171 0.000 2.075 131 R HA -0.058 4.282 4.340 0.001 0.000 0.232 131 R C 2.216 178.510 176.300 -0.009 0.000 1.126 131 R CA 1.600 57.652 56.100 -0.079 0.000 0.963 131 R CB -1.285 28.966 30.300 -0.082 0.000 0.858 131 R HN 0.413 nan 8.270 nan 0.000 0.435 132 R N -0.607 119.918 120.500 0.041 0.000 2.075 132 R HA -0.009 4.332 4.340 0.001 0.000 0.232 132 R C 2.135 178.516 176.300 0.134 0.000 1.126 132 R CA 1.421 57.621 56.100 0.167 0.000 0.963 132 R CB -0.977 29.461 30.300 0.230 0.000 0.858 132 R HN 0.574 nan 8.270 nan 0.000 0.435 133 F N 2.400 122.327 119.950 -0.037 0.000 2.095 133 F HA -0.223 4.304 4.527 0.001 0.000 0.298 133 F C 2.254 178.037 175.800 -0.030 0.000 1.104 133 F CA 1.617 59.591 58.000 -0.043 0.000 1.232 133 F CB -0.213 38.722 39.000 -0.108 0.000 0.987 133 F HN -0.007 nan 8.300 nan 0.000 0.475 134 Q N -0.118 119.620 119.800 -0.103 0.000 2.084 134 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 134 Q C 1.823 177.689 176.000 -0.224 0.000 0.978 134 Q CA 1.747 57.434 55.803 -0.193 0.000 0.844 134 Q CB -0.293 28.436 28.738 -0.015 0.000 0.898 134 Q HN 0.411 nan 8.270 nan 0.000 0.426 135 D N -0.310 119.973 120.400 -0.195 0.000 2.117 135 D HA -0.087 4.554 4.640 0.001 0.000 0.198 135 D C 1.860 178.009 176.300 -0.252 0.000 0.982 135 D CA 1.327 55.154 54.000 -0.289 0.000 0.828 135 D CB -0.481 39.983 40.800 -0.560 0.000 0.967 135 D HN 0.357 nan 8.370 nan 0.000 0.464 136 G N 0.362 109.069 108.800 -0.156 0.000 2.408 136 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 136 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 136 G C 1.661 176.534 174.900 -0.046 0.000 1.150 136 G CA 0.286 45.378 45.100 -0.013 0.000 0.776 136 G HN 0.156 nan 8.290 nan 0.000 0.542 137 R N 0.442 120.797 120.500 -0.242 0.000 2.066 137 R HA -0.094 4.246 4.340 0.001 0.000 0.232 137 R C 2.383 178.678 176.300 -0.008 0.000 1.131 137 R CA 1.614 57.586 56.100 -0.213 0.000 0.955 137 R CB -0.493 29.497 30.300 -0.517 0.000 0.851 137 R HN 0.362 nan 8.270 nan 0.000 0.432 138 N N 0.752 119.411 118.700 -0.068 0.000 2.120 138 N HA -0.132 4.609 4.740 0.001 0.000 0.188 138 N C 1.936 177.447 175.510 0.003 0.000 1.024 138 N CA 1.300 54.333 53.050 -0.028 0.000 0.852 138 N CB -0.243 38.208 38.487 -0.060 0.000 1.003 138 N HN 0.205 nan 8.380 nan 0.000 0.424 139 L N -1.009 120.222 121.223 0.014 0.000 2.056 139 L HA -0.098 4.243 4.340 0.001 0.000 0.207 139 L C 2.043 178.965 176.870 0.087 0.000 1.078 139 L CA 0.885 55.749 54.840 0.039 0.000 0.749 139 L CB -0.497 41.607 42.059 0.075 0.000 0.901 139 L HN 0.164 nan 8.230 nan 0.000 0.433 140 F N 0.400 120.372 119.950 0.037 0.000 2.216 140 F HA -0.196 4.332 4.527 0.001 0.000 0.300 140 F C 2.515 178.368 175.800 0.087 0.000 1.085 140 F CA 1.479 59.557 58.000 0.131 0.000 1.326 140 F CB -0.169 38.932 39.000 0.168 0.000 1.027 140 F HN -0.057 nan 8.300 nan 0.000 0.497 141 S N -0.407 115.310 115.700 0.028 0.000 2.423 141 S HA -0.121 4.349 4.470 0.001 0.000 0.231 141 S C 1.800 176.309 174.600 -0.152 0.000 1.014 141 S CA 0.998 59.156 58.200 -0.070 0.000 0.965 141 S CB -0.264 62.946 63.200 0.017 0.000 0.785 141 S HN 0.302 nan 8.310 nan 0.000 0.495 142 R N 0.348 120.760 120.500 -0.146 0.000 2.334 142 R HA 0.396 4.737 4.340 0.001 0.000 0.220 142 R C 1.544 177.683 176.300 -0.269 0.000 0.917 142 R CA 0.343 56.347 56.100 -0.160 0.000 1.073 142 R CB -0.689 29.548 30.300 -0.105 0.000 1.056 142 R HN 0.639 nan 8.270 nan 0.000 0.506 143 G N 1.361 109.899 108.800 -0.436 0.000 2.168 143 G HA2 -0.347 3.613 3.960 0.001 0.000 0.257 143 G HA3 -0.347 3.613 3.960 0.001 0.000 0.257 143 G C -0.120 174.230 174.900 -0.917 0.000 0.997 143 G CA 0.432 45.032 45.100 -0.834 0.000 0.708 143 G HN 0.597 nan 8.290 nan 0.000 0.520 144 N N 0.461 118.867 118.700 -0.491 0.000 3.034 144 N HA 0.443 5.183 4.740 0.001 0.000 0.265 144 N C 0.885 176.375 175.510 -0.033 0.000 1.166 144 N CA -0.647 52.255 53.050 -0.245 0.000 1.081 144 N CB 0.166 38.604 38.487 -0.082 0.000 1.378 144 N HN 0.301 nan 8.380 nan 0.000 0.520 145 Y N -0.041 120.339 120.300 0.133 0.000 2.314 145 Y HA -0.135 4.416 4.550 0.001 0.000 0.293 145 Y C 1.369 177.525 175.900 0.428 0.000 1.129 145 Y CA 0.669 58.948 58.100 0.298 0.000 1.201 145 Y CB -0.251 38.381 38.460 0.287 0.000 0.999 145 Y HN 0.496 nan 8.280 nan 0.000 0.541 146 Y N 0.117 120.557 120.300 0.233 0.000 2.263 146 Y HA -0.147 4.403 4.550 0.001 0.000 0.292 146 Y C 2.032 178.037 175.900 0.174 0.000 1.130 146 Y CA 0.567 58.755 58.100 0.147 0.000 1.179 146 Y CB -0.592 37.904 38.460 0.061 0.000 0.998 146 Y HN 0.206 nan 8.280 nan 0.000 0.532 147 D N -0.780 119.823 120.400 0.339 0.000 2.213 147 D HA -0.010 4.630 4.640 0.001 0.000 0.205 147 D C 2.207 178.725 176.300 0.364 0.000 0.961 147 D CA 0.972 55.142 54.000 0.284 0.000 0.853 147 D CB -0.011 40.917 40.800 0.213 0.000 0.967 147 D HN 0.266 nan 8.370 nan 0.000 0.496 148 A N 0.597 123.635 122.820 0.364 0.000 1.930 148 A HA -0.214 4.107 4.320 0.001 0.000 0.217 148 A C 2.074 179.871 177.584 0.354 0.000 1.175 148 A CA 0.956 53.214 52.037 0.370 0.000 0.627 148 A CB -0.955 18.313 19.000 0.446 0.000 0.815 148 A HN 0.287 nan 8.150 nan 0.000 0.443 149 Y N 1.287 121.729 120.300 0.236 0.000 2.333 149 Y HA -0.168 4.382 4.550 0.001 0.000 0.290 149 Y C 2.536 178.513 175.900 0.129 0.000 1.144 149 Y CA 2.071 60.264 58.100 0.154 0.000 1.228 149 Y CB -0.481 38.034 38.460 0.091 0.000 0.985 149 Y HN 0.314 nan 8.280 nan 0.000 0.542 150 T N -0.649 114.073 114.554 0.280 0.000 2.777 150 T HA -0.154 4.197 4.350 0.001 0.000 0.266 150 T C 1.538 176.249 174.700 0.019 0.000 1.040 150 T CA 1.739 63.895 62.100 0.093 0.000 1.141 150 T CB -0.292 68.554 68.868 -0.037 0.000 0.868 150 T HN 0.511 nan 8.240 nan 0.000 0.444 151 H N -0.010 119.159 119.070 0.164 0.000 2.403 151 H HA 0.147 4.703 4.556 0.001 0.000 0.298 151 H C 2.453 177.863 175.328 0.137 0.000 1.059 151 H CA 0.770 56.913 56.048 0.159 0.000 1.363 151 H CB -0.238 29.591 29.762 0.111 0.000 1.410 151 H HN 0.178 nan 8.280 nan 0.000 0.528 152 V N 1.141 121.169 119.914 0.190 0.000 2.407 152 V HA -0.240 3.880 4.120 0.001 0.000 0.248 152 V C 2.530 178.664 176.094 0.068 0.000 1.055 152 V CA 1.776 64.128 62.300 0.087 0.000 1.049 152 V CB -0.646 31.168 31.823 -0.016 0.000 0.662 152 V HN 0.558 nan 8.190 nan 0.000 0.455 153 H N -0.524 118.508 119.070 -0.064 0.000 2.326 153 H HA -0.198 4.358 4.556 0.001 0.000 0.301 153 H C 2.429 177.845 175.328 0.146 0.000 1.081 153 H CA 2.163 58.196 56.048 -0.025 0.000 1.334 153 H CB -0.052 29.639 29.762 -0.119 0.000 1.385 153 H HN 0.475 nan 8.280 nan 0.000 0.504 154 H N 0.655 119.796 119.070 0.118 0.000 2.457 154 H HA 0.051 4.607 4.556 0.001 0.000 0.294 154 H C 2.137 177.450 175.328 -0.025 0.000 1.064 154 H CA 1.296 57.355 56.048 0.018 0.000 1.330 154 H CB -0.323 29.463 29.762 0.039 0.000 1.395 154 H HN 0.484 nan 8.280 nan 0.000 0.541 155 A N 0.316 123.223 122.820 0.147 0.000 1.902 155 A HA -0.087 4.233 4.320 0.001 0.000 0.217 155 A C 2.603 180.223 177.584 0.060 0.000 1.181 155 A CA 1.277 53.387 52.037 0.122 0.000 0.623 155 A CB -0.819 18.275 19.000 0.157 0.000 0.818 155 A HN 0.426 nan 8.150 nan 0.000 0.443 156 L N -1.503 119.763 121.223 0.072 0.000 2.131 156 L HA -0.200 4.140 4.340 0.001 0.000 0.210 156 L C 2.651 179.574 176.870 0.088 0.000 1.092 156 L CA 1.536 56.449 54.840 0.122 0.000 0.759 156 L CB -0.636 41.540 42.059 0.194 0.000 0.903 156 L HN 0.612 nan 8.230 nan 0.000 0.435 157 H N -0.745 118.252 119.070 -0.121 0.000 2.357 157 H HA -0.167 4.390 4.556 0.001 0.000 0.301 157 H C 2.198 177.297 175.328 -0.382 0.000 1.082 157 H CA 1.537 57.398 56.048 -0.311 0.000 1.342 157 H CB 0.249 29.880 29.762 -0.219 0.000 1.389 157 H HN 0.408 nan 8.280 nan 0.000 0.511 158 H N -0.006 118.923 119.070 -0.235 0.000 2.423 158 H HA -0.108 4.448 4.556 0.001 0.000 0.297 158 H C 2.391 177.556 175.328 -0.272 0.000 1.075 158 H CA 0.877 56.744 56.048 -0.301 0.000 1.342 158 H CB -0.121 29.485 29.762 -0.260 0.000 1.395 158 H HN 0.313 nan 8.280 nan 0.000 0.530 159 L N 0.941 122.102 121.223 -0.103 0.000 2.093 159 L HA 0.016 4.356 4.340 0.001 0.000 0.208 159 L C 2.458 179.227 176.870 -0.167 0.000 1.085 159 L CA 1.548 56.327 54.840 -0.102 0.000 0.755 159 L CB -0.748 41.282 42.059 -0.047 0.000 0.904 159 L HN 0.137 nan 8.230 nan 0.000 0.435 160 A N -0.291 122.335 122.820 -0.323 0.000 1.877 160 A HA -0.203 4.118 4.320 0.001 0.000 0.216 160 A C 2.420 179.754 177.584 -0.416 0.000 1.186 160 A CA 1.724 53.462 52.037 -0.499 0.000 0.620 160 A CB -0.489 17.772 19.000 -1.231 0.000 0.822 160 A HN 0.474 nan 8.150 nan 0.000 0.443 161 R N -1.176 119.056 120.500 -0.448 0.000 2.081 161 R HA -0.088 4.252 4.340 0.001 0.000 0.235 161 R C 2.084 178.273 176.300 -0.185 0.000 1.131 161 R CA 1.372 57.276 56.100 -0.327 0.000 0.960 161 R CB -0.538 29.564 30.300 -0.329 0.000 0.856 161 R HN 0.465 nan 8.270 nan 0.000 0.436 162 L N 0.666 121.801 121.223 -0.146 0.000 2.083 162 L HA -0.119 4.221 4.340 0.001 0.000 0.209 162 L C 1.806 178.630 176.870 -0.078 0.000 1.083 162 L CA 1.800 56.591 54.840 -0.082 0.000 0.752 162 L CB -0.333 41.704 42.059 -0.037 0.000 0.899 162 L HN 0.010 nan 8.230 nan 0.000 0.433 163 S N -1.536 114.107 115.700 -0.095 0.000 2.406 163 S HA -0.082 4.388 4.470 0.001 0.000 0.228 163 S C 1.928 176.485 174.600 -0.071 0.000 1.020 163 S CA 1.117 59.275 58.200 -0.071 0.000 0.965 163 S CB -0.195 62.968 63.200 -0.062 0.000 0.798 163 S HN 0.332 nan 8.310 nan 0.000 0.488 164 V N 1.923 121.780 119.914 -0.094 0.000 2.379 164 V HA -0.066 4.055 4.120 0.001 0.000 0.245 164 V C 2.128 178.194 176.094 -0.047 0.000 1.044 164 V CA 1.283 63.539 62.300 -0.073 0.000 1.036 164 V CB -0.606 31.158 31.823 -0.097 0.000 0.664 164 V HN 0.401 nan 8.190 nan 0.000 0.453 165 L N -0.254 120.937 121.223 -0.052 0.000 2.042 165 L HA -0.217 4.123 4.340 0.001 0.000 0.210 165 L C 2.548 179.367 176.870 -0.085 0.000 1.076 165 L CA 1.719 56.532 54.840 -0.044 0.000 0.749 165 L CB -0.584 41.442 42.059 -0.054 0.000 0.893 165 L HN 0.383 nan 8.230 nan 0.000 0.432 166 E N -0.495 119.658 120.200 -0.077 0.000 2.204 166 E HA -0.180 4.171 4.350 0.001 0.000 0.195 166 E C 1.895 178.451 176.600 -0.072 0.000 0.990 166 E CA 0.991 57.343 56.400 -0.080 0.000 0.821 166 E CB 0.112 29.776 29.700 -0.061 0.000 0.750 166 E HN 0.203 nan 8.360 nan 0.000 0.477 167 K N -0.847 119.519 120.400 -0.055 0.000 2.404 167 K HA 0.159 4.479 4.320 0.001 0.000 0.194 167 K C 0.934 177.513 176.600 -0.036 0.000 1.023 167 K CA 0.549 56.811 56.287 -0.042 0.000 1.094 167 K CB 0.705 33.187 32.500 -0.030 0.000 0.841 167 K HN 0.458 nan 8.250 nan 0.000 0.523 168 G N -0.330 108.441 108.800 -0.048 0.000 2.144 168 G HA2 -0.151 3.810 3.960 0.001 0.000 0.218 168 G HA3 -0.151 3.810 3.960 0.001 0.000 0.218 168 G C 0.106 175.063 174.900 0.094 0.000 0.988 168 G CA -0.075 45.002 45.100 -0.038 0.000 0.659 168 G HN 0.782 nan 8.290 nan 0.000 0.522 169 A N -0.378 122.492 122.820 0.084 0.000 2.337 169 A HA 0.810 5.130 4.320 0.001 0.000 0.331 169 A C -0.183 177.442 177.584 0.068 0.000 1.137 169 A CA -0.583 51.509 52.037 0.092 0.000 0.807 169 A CB 0.728 19.751 19.000 0.039 0.000 1.250 169 A HN 0.504 nan 8.150 nan 0.000 0.468 170 H N 1.316 120.369 119.070 -0.028 0.000 2.722 170 H HA 0.344 4.901 4.556 0.001 0.000 0.328 170 H C -2.297 172.972 175.328 -0.100 0.000 1.067 170 H CA -0.478 55.487 56.048 -0.139 0.000 1.447 170 H CB 0.282 29.855 29.762 -0.316 0.000 1.469 170 H HN 0.367 nan 8.280 nan 0.000 0.544 171 P HA 0.058 nan 4.420 nan 0.000 0.276 171 P C -0.460 176.801 177.300 -0.065 0.000 1.230 171 P CA 0.007 63.070 63.100 -0.062 0.000 0.776 171 P CB 1.009 32.643 31.700 -0.110 0.000 0.888 172 E N 0.782 120.935 120.200 -0.079 0.000 2.390 172 E HA 0.229 4.580 4.350 0.001 0.000 0.249 172 E C 0.810 177.367 176.600 -0.072 0.000 0.981 172 E CA -0.944 55.411 56.400 -0.075 0.000 0.860 172 E CB 0.718 30.383 29.700 -0.059 0.000 1.278 172 E HN 0.033 nan 8.360 nan 0.000 0.416 173 V N 0.642 120.524 119.914 -0.052 0.000 2.515 173 V HA -0.064 4.057 4.120 0.001 0.000 0.250 173 V C 0.503 176.597 176.094 -0.001 0.000 1.058 173 V CA 1.118 63.403 62.300 -0.025 0.000 1.064 173 V CB 0.346 32.152 31.823 -0.029 0.000 0.675 173 V HN 0.305 nan 8.190 nan 0.000 0.461 174 V N 1.153 121.063 119.914 -0.006 0.000 2.222 174 V HA 0.164 4.285 4.120 0.001 0.000 0.253 174 V C 1.088 177.170 176.094 -0.020 0.000 1.210 174 V CA 0.683 62.996 62.300 0.021 0.000 1.079 174 V CB 0.731 32.574 31.823 0.033 0.000 1.265 174 V HN 0.297 nan 8.190 nan 0.000 0.494 175 V N 4.100 123.961 119.914 -0.088 0.000 3.125 175 V HA 0.046 4.167 4.120 0.001 0.000 0.249 175 V C 1.476 177.407 176.094 -0.271 0.000 1.113 175 V CA 0.940 63.090 62.300 -0.251 0.000 1.106 175 V CB 0.172 31.718 31.823 -0.463 0.000 0.768 175 V HN 0.876 nan 8.190 nan 0.000 0.468 176 W N 0.512 121.836 121.300 0.041 0.000 2.519 176 W HA -0.006 4.654 4.660 0.001 0.000 0.266 176 W C 2.361 179.002 176.519 0.204 0.000 1.253 176 W CA 0.943 58.351 57.345 0.104 0.000 1.274 176 W CB 0.152 29.657 29.460 0.076 0.000 1.114 176 W HN 0.266 nan 8.180 nan 0.000 0.596 177 E N 0.038 120.410 120.200 0.288 0.000 2.112 177 E HA -0.176 4.174 4.350 0.001 0.000 0.190 177 E C 1.940 178.588 176.600 0.081 0.000 0.979 177 E CA 0.829 57.338 56.400 0.181 0.000 0.814 177 E CB -0.291 29.486 29.700 0.127 0.000 0.762 177 E HN 0.458 nan 8.360 nan 0.000 0.460 178 Q N 0.537 120.361 119.800 0.039 0.000 2.050 178 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 178 Q C 2.104 178.102 176.000 -0.004 0.000 0.980 178 Q CA 1.532 57.330 55.803 -0.008 0.000 0.840 178 Q CB -0.137 28.570 28.738 -0.052 0.000 0.898 178 Q HN 0.186 nan 8.270 nan 0.000 0.424 179 A N 0.750 123.580 122.820 0.017 0.000 2.167 179 A HA -0.086 4.235 4.320 0.001 0.000 0.214 179 A C 1.851 179.502 177.584 0.112 0.000 1.151 179 A CA 0.494 52.560 52.037 0.049 0.000 0.735 179 A CB -0.325 18.682 19.000 0.011 0.000 0.802 179 A HN 0.207 nan 8.150 nan 0.000 0.467 180 R N -0.498 120.035 120.500 0.056 0.000 2.193 180 R HA -0.010 4.331 4.340 0.001 0.000 0.229 180 R C 1.196 177.380 176.300 -0.193 0.000 1.110 180 R CA 1.323 57.241 56.100 -0.304 0.000 0.988 180 R CB -0.147 29.770 30.300 -0.638 0.000 0.871 180 R HN 0.547 nan 8.270 nan 0.000 0.458 181 L N -1.254 119.919 121.223 -0.084 0.000 2.519 181 L HA 0.104 4.444 4.340 0.001 0.000 0.194 181 L C 1.391 178.246 176.870 -0.025 0.000 1.072 181 L CA 0.049 54.855 54.840 -0.056 0.000 0.845 181 L CB -0.231 41.799 42.059 -0.048 0.000 1.138 181 L HN -0.001 nan 8.230 nan 0.000 0.487 182 D N 0.303 120.692 120.400 -0.018 0.000 2.228 182 D HA -0.159 4.481 4.640 0.001 0.000 0.203 182 D C 0.327 176.625 176.300 -0.003 0.000 0.988 182 D CA 1.447 55.439 54.000 -0.015 0.000 0.864 182 D CB 0.049 40.835 40.800 -0.024 0.000 0.928 182 D HN 0.123 nan 8.370 nan 0.000 0.469 183 D N -2.593 117.818 120.400 0.018 0.000 2.668 183 D HA 0.073 4.714 4.640 0.001 0.000 0.234 183 D C -2.229 174.129 176.300 0.096 0.000 1.349 183 D CA -1.074 52.952 54.000 0.043 0.000 0.889 183 D CB 1.021 41.841 40.800 0.034 0.000 1.520 183 D HN -0.179 nan 8.370 nan 0.000 0.521 184 P HA -0.065 nan 4.420 nan 0.000 0.219 184 P C 0.846 178.243 177.300 0.162 0.000 1.146 184 P CA 0.841 64.002 63.100 0.102 0.000 0.808 184 P CB 0.565 32.292 31.700 0.045 0.000 0.779 185 D N -1.207 119.268 120.400 0.124 0.000 2.144 185 D HA -0.092 4.548 4.640 0.001 0.000 0.200 185 D C 1.960 178.350 176.300 0.150 0.000 0.978 185 D CA 0.900 54.973 54.000 0.121 0.000 0.833 185 D CB -0.726 40.129 40.800 0.091 0.000 0.961 185 D HN -0.012 nan 8.370 nan 0.000 0.470 186 V N 0.226 120.243 119.914 0.172 0.000 2.379 186 V HA -0.221 3.899 4.120 0.001 0.000 0.245 186 V C 2.083 178.380 176.094 0.339 0.000 1.044 186 V CA 1.094 63.522 62.300 0.213 0.000 1.036 186 V CB -0.608 31.319 31.823 0.173 0.000 0.664 186 V HN 0.186 nan 8.190 nan 0.000 0.453 187 Y N 1.695 122.141 120.300 0.243 0.000 2.165 187 Y HA -0.294 4.257 4.550 0.001 0.000 0.286 187 Y C 2.871 178.845 175.900 0.124 0.000 1.155 187 Y CA 2.528 60.782 58.100 0.257 0.000 1.164 187 Y CB -0.191 38.391 38.460 0.203 0.000 0.978 187 Y HN 0.124 nan 8.280 nan 0.000 0.513 188 K N 0.420 120.969 120.400 0.248 0.000 2.097 188 K HA -0.076 4.244 4.320 0.001 0.000 0.205 188 K C 2.121 178.728 176.600 0.012 0.000 1.050 188 K CA 1.415 57.775 56.287 0.121 0.000 0.938 188 K CB -0.849 31.733 32.500 0.136 0.000 0.718 188 K HN 0.603 nan 8.250 nan 0.000 0.442 189 L N -0.664 120.586 121.223 0.045 0.000 2.042 189 L HA -0.143 4.198 4.340 0.001 0.000 0.210 189 L C 2.516 179.354 176.870 -0.053 0.000 1.076 189 L CA 2.190 57.037 54.840 0.012 0.000 0.749 189 L CB -0.544 41.549 42.059 0.057 0.000 0.893 189 L HN 0.380 nan 8.230 nan 0.000 0.432 190 Y N 0.842 120.981 120.300 -0.269 0.000 2.163 190 Y HA -0.220 4.330 4.550 0.001 0.000 0.288 190 Y C 2.553 178.173 175.900 -0.467 0.000 1.136 190 Y CA 1.468 59.267 58.100 -0.502 0.000 1.147 190 Y CB -0.145 37.661 38.460 -1.090 0.000 0.987 190 Y HN 0.156 nan 8.280 nan 0.000 0.509 191 E N -0.511 119.415 120.200 -0.456 0.000 2.085 191 E HA -0.262 4.089 4.350 0.001 0.000 0.194 191 E C 2.109 178.537 176.600 -0.287 0.000 0.994 191 E CA 1.352 57.503 56.400 -0.414 0.000 0.801 191 E CB -0.031 29.510 29.700 -0.266 0.000 0.743 191 E HN 0.529 nan 8.360 nan 0.000 0.453 192 Q N 0.269 119.948 119.800 -0.200 0.000 2.079 192 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 192 Q C 2.341 178.254 176.000 -0.145 0.000 0.974 192 Q CA 0.653 56.377 55.803 -0.131 0.000 0.840 192 Q CB -0.382 28.310 28.738 -0.077 0.000 0.898 192 Q HN 0.239 nan 8.270 nan 0.000 0.430 193 L N 0.190 121.297 121.223 -0.193 0.000 2.131 193 L HA -0.151 4.190 4.340 0.001 0.000 0.210 193 L C 1.805 178.596 176.870 -0.132 0.000 1.092 193 L CA 1.307 56.051 54.840 -0.160 0.000 0.759 193 L CB -0.335 41.585 42.059 -0.230 0.000 0.903 193 L HN 0.098 nan 8.230 nan 0.000 0.435 194 L N -1.554 119.504 121.223 -0.276 0.000 2.168 194 L HA 0.037 4.377 4.340 0.001 0.000 0.203 194 L C 1.930 178.704 176.870 -0.161 0.000 1.078 194 L CA 1.422 56.112 54.840 -0.249 0.000 0.780 194 L CB -0.280 41.502 42.059 -0.462 0.000 0.939 194 L HN 0.169 nan 8.230 nan 0.000 0.451 195 L N -1.774 119.351 121.223 -0.163 0.000 2.817 195 L HA 0.233 4.574 4.340 0.001 0.000 0.248 195 L C 0.929 177.752 176.870 -0.078 0.000 1.133 195 L CA -0.116 54.656 54.840 -0.114 0.000 0.935 195 L CB 0.150 42.138 42.059 -0.118 0.000 1.266 195 L HN 0.168 nan 8.230 nan 0.000 0.535 196 S N -0.278 115.378 115.700 -0.074 0.000 2.579 196 S HA 0.042 4.512 4.470 0.001 0.000 0.275 196 S C 0.999 175.577 174.600 -0.036 0.000 1.345 196 S CA -0.355 57.816 58.200 -0.047 0.000 1.031 196 S CB 1.034 64.210 63.200 -0.040 0.000 0.892 196 S HN 0.147 nan 8.310 nan 0.000 0.529 197 E N 0.806 120.991 120.200 -0.026 0.000 2.358 197 E HA 0.018 4.369 4.350 0.001 0.000 0.195 197 E C 0.454 177.045 176.600 -0.015 0.000 1.010 197 E CA 0.289 56.676 56.400 -0.021 0.000 0.856 197 E CB -0.086 29.605 29.700 -0.015 0.000 0.795 197 E HN 0.684 nan 8.360 nan 0.000 0.504 198 E N 1.442 121.636 120.200 -0.010 0.000 2.478 198 E HA -0.036 4.314 4.350 0.001 0.000 0.262 198 E C 0.683 177.280 176.600 -0.005 0.000 1.243 198 E CA 0.325 56.723 56.400 -0.002 0.000 1.039 198 E CB 0.219 29.923 29.700 0.006 0.000 0.983 198 E HN 0.129 nan 8.360 nan 0.000 0.479 199 T N -1.537 113.016 114.554 -0.002 0.000 2.828 199 T HA 0.087 4.438 4.350 0.001 0.000 0.290 199 T C 1.286 175.981 174.700 -0.007 0.000 1.019 199 T CA -0.753 61.341 62.100 -0.009 0.000 1.031 199 T CB 0.668 69.526 68.868 -0.017 0.000 1.001 199 T HN 0.322 nan 8.240 nan 0.000 0.531 200 L N 1.722 122.938 121.223 -0.012 0.000 2.012 200 L HA 0.042 4.382 4.340 0.001 0.000 0.210 200 L C 3.012 179.875 176.870 -0.012 0.000 1.073 200 L CA 2.774 57.619 54.840 0.009 0.000 0.748 200 L CB -1.592 40.484 42.059 0.027 0.000 0.891 200 L HN 1.028 nan 8.230 nan 0.000 0.431 201 E N -1.036 119.074 120.200 -0.150 0.000 2.110 201 E HA -0.292 4.058 4.350 0.001 0.000 0.193 201 E C 2.099 178.725 176.600 0.044 0.000 0.988 201 E CA 1.381 57.622 56.400 -0.266 0.000 0.804 201 E CB -0.847 28.538 29.700 -0.524 0.000 0.745 201 E HN 0.654 nan 8.360 nan 0.000 0.458 202 Q N -0.031 119.785 119.800 0.027 0.000 2.123 202 Q HA 0.005 4.345 4.340 0.001 0.000 0.199 202 Q C 2.238 178.282 176.000 0.073 0.000 0.966 202 Q CA 1.510 57.363 55.803 0.083 0.000 0.845 202 Q CB -0.037 28.732 28.738 0.050 0.000 0.907 202 Q HN 0.572 nan 8.270 nan 0.000 0.439 203 R N -0.390 120.133 120.500 0.038 0.000 2.096 203 R HA -0.040 4.300 4.340 0.001 0.000 0.235 203 R C 2.191 178.481 176.300 -0.017 0.000 1.127 203 R CA 1.457 57.568 56.100 0.019 0.000 0.968 203 R CB -0.286 30.042 30.300 0.047 0.000 0.861 203 R HN 0.354 nan 8.270 nan 0.000 0.440 204 I N -0.705 119.855 120.570 -0.018 0.000 2.406 204 I HA -0.214 3.957 4.170 0.001 0.000 0.249 204 I C 2.456 178.353 176.117 -0.366 0.000 1.122 204 I CA 1.054 62.268 61.300 -0.143 0.000 1.431 204 I CB -0.347 37.616 38.000 -0.061 0.000 1.087 204 I HN 0.168 nan 8.210 nan 0.000 0.424 205 H N 1.702 120.503 119.070 -0.448 0.000 2.293 205 H HA -0.133 4.423 4.556 0.001 0.000 0.300 205 H C 2.122 177.344 175.328 -0.178 0.000 1.082 205 H CA 1.860 57.664 56.048 -0.406 0.000 1.308 205 H CB -0.278 29.443 29.762 -0.068 0.000 1.375 205 H HN 0.154 nan 8.280 nan 0.000 0.495 206 L N -0.326 120.780 121.223 -0.194 0.000 2.083 206 L HA -0.138 4.203 4.340 0.001 0.000 0.209 206 L C 2.795 179.573 176.870 -0.154 0.000 1.083 206 L CA 0.998 55.723 54.840 -0.192 0.000 0.752 206 L CB -0.637 41.384 42.059 -0.064 0.000 0.899 206 L HN 0.451 nan 8.230 nan 0.000 0.433 207 A N -0.134 122.607 122.820 -0.132 0.000 1.930 207 A HA -0.114 4.207 4.320 0.001 0.000 0.217 207 A C 2.222 179.774 177.584 -0.054 0.000 1.175 207 A CA 1.166 53.152 52.037 -0.085 0.000 0.627 207 A CB -0.512 18.431 19.000 -0.096 0.000 0.815 207 A HN 0.354 nan 8.150 nan 0.000 0.443 208 L N -0.293 120.863 121.223 -0.112 0.000 2.217 208 L HA -0.109 4.232 4.340 0.001 0.000 0.211 208 L C 2.198 179.113 176.870 0.075 0.000 1.107 208 L CA 0.369 55.212 54.840 0.005 0.000 0.783 208 L CB -0.266 41.714 42.059 -0.133 0.000 0.919 208 L HN 0.303 nan 8.230 nan 0.000 0.442 209 I N -0.074 120.442 120.570 -0.090 0.000 2.286 209 I HA -0.132 4.039 4.170 0.001 0.000 0.245 209 I C 2.587 178.716 176.117 0.021 0.000 1.104 209 I CA 1.627 62.889 61.300 -0.063 0.000 1.397 209 I CB -1.772 36.117 38.000 -0.186 0.000 1.072 209 I HN 0.205 nan 8.210 nan 0.000 0.417 210 G N 0.430 109.237 108.800 0.011 0.000 2.421 210 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 210 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 210 G C 1.689 176.629 174.900 0.066 0.000 1.143 210 G CA 0.197 45.334 45.100 0.061 0.000 0.784 210 G HN 0.214 nan 8.290 nan 0.000 0.541 211 L N 0.692 121.942 121.223 0.044 0.000 2.023 211 L HA 0.121 4.461 4.340 0.001 0.000 0.205 211 L C 2.635 179.400 176.870 -0.175 0.000 1.073 211 L CA 2.119 56.953 54.840 -0.012 0.000 0.745 211 L CB -0.828 41.300 42.059 0.116 0.000 0.900 211 L HN 0.418 nan 8.230 nan 0.000 0.435 212 E N -1.580 118.522 120.200 -0.164 0.000 2.097 212 E HA -0.360 3.990 4.350 0.001 0.000 0.196 212 E C 2.244 178.795 176.600 -0.082 0.000 1.000 212 E CA 1.626 57.849 56.400 -0.295 0.000 0.804 212 E CB -0.128 29.589 29.700 0.029 0.000 0.740 212 E HN 0.641 nan 8.360 nan 0.000 0.454 213 H N 0.164 119.194 119.070 -0.066 0.000 2.326 213 H HA -0.030 4.527 4.556 0.001 0.000 0.301 213 H C 1.951 177.269 175.328 -0.015 0.000 1.081 213 H CA 1.794 57.829 56.048 -0.021 0.000 1.334 213 H CB -0.255 29.505 29.762 -0.005 0.000 1.385 213 H HN 0.178 nan 8.280 nan 0.000 0.504 214 L N -0.395 120.704 121.223 -0.206 0.000 2.217 214 L HA -0.083 4.257 4.340 0.001 0.000 0.211 214 L C 2.214 178.998 176.870 -0.143 0.000 1.107 214 L CA 0.420 55.119 54.840 -0.235 0.000 0.783 214 L CB -0.263 41.731 42.059 -0.109 0.000 0.919 214 L HN 0.292 nan 8.230 nan 0.000 0.442 215 L N -0.496 120.635 121.223 -0.152 0.000 2.141 215 L HA -0.173 4.167 4.340 0.001 0.000 0.209 215 L C 2.534 179.459 176.870 0.092 0.000 1.094 215 L CA 1.697 56.461 54.840 -0.127 0.000 0.763 215 L CB -0.633 41.193 42.059 -0.388 0.000 0.908 215 L HN 0.237 nan 8.230 nan 0.000 0.437 216 Q N -0.994 118.836 119.800 0.049 0.000 2.083 216 Q HA -0.133 4.208 4.340 0.001 0.000 0.198 216 Q C 2.466 178.515 176.000 0.081 0.000 0.969 216 Q CA 1.569 57.450 55.803 0.130 0.000 0.838 216 Q CB -0.654 28.139 28.738 0.091 0.000 0.900 216 Q HN 0.633 nan 8.270 nan 0.000 0.436 217 S N 0.587 116.262 115.700 -0.042 0.000 2.419 217 S HA -0.108 4.363 4.470 0.001 0.000 0.233 217 S C 1.375 175.978 174.600 0.004 0.000 1.016 217 S CA 1.045 59.208 58.200 -0.062 0.000 0.974 217 S CB 0.104 63.200 63.200 -0.174 0.000 0.786 217 S HN 0.256 nan 8.310 nan 0.000 0.492 218 K N 0.417 120.858 120.400 0.068 0.000 2.399 218 K HA 0.276 4.596 4.320 0.001 0.000 0.204 218 K C 1.386 178.027 176.600 0.067 0.000 1.023 218 K CA 0.093 56.431 56.287 0.085 0.000 1.127 218 K CB 0.505 33.077 32.500 0.121 0.000 0.856 218 K HN 0.226 nan 8.250 nan 0.000 0.514 219 V N 1.356 121.337 119.914 0.112 0.000 2.332 219 V HA -0.243 3.878 4.120 0.001 0.000 0.248 219 V C 1.763 177.746 176.094 -0.185 0.000 1.055 219 V CA 1.741 64.060 62.300 0.033 0.000 1.038 219 V CB -0.133 31.881 31.823 0.317 0.000 0.651 219 V HN 0.361 nan 8.190 nan 0.000 0.450 220 L N -0.475 120.690 121.223 -0.097 0.000 2.201 220 L HA -0.114 4.227 4.340 0.001 0.000 0.212 220 L C 2.604 179.351 176.870 -0.205 0.000 1.105 220 L CA 1.643 56.411 54.840 -0.119 0.000 0.775 220 L CB -0.530 41.500 42.059 -0.048 0.000 0.913 220 L HN 0.319 nan 8.230 nan 0.000 0.440 221 S N -0.102 115.482 115.700 -0.193 0.000 2.387 221 S HA -0.079 4.391 4.470 0.001 0.000 0.226 221 S C 1.959 176.399 174.600 -0.267 0.000 1.026 221 S CA 1.166 59.258 58.200 -0.181 0.000 0.972 221 S CB -0.263 62.875 63.200 -0.103 0.000 0.814 221 S HN 0.595 nan 8.310 nan 0.000 0.477 222 G N 0.431 108.946 108.800 -0.476 0.000 2.511 222 G HA2 0.113 4.074 3.960 0.001 0.000 0.217 222 G HA3 0.113 4.074 3.960 0.001 0.000 0.217 222 G C 1.169 175.814 174.900 -0.425 0.000 1.133 222 G CA 0.773 45.495 45.100 -0.631 0.000 0.792 222 G HN 0.551 nan 8.290 nan 0.000 0.539 223 G N -0.091 108.323 108.800 -0.643 0.000 2.762 223 G HA2 0.047 4.008 3.960 0.001 0.000 0.209 223 G HA3 0.047 4.008 3.960 0.001 0.000 0.209 223 G C 1.424 175.555 174.900 -1.282 0.000 1.134 223 G CA 0.695 45.005 45.100 -1.317 0.000 0.781 223 G HN 0.436 nan 8.290 nan 0.000 0.528 224 K N -0.104 119.923 120.400 -0.622 0.000 2.052 224 K HA -0.277 4.043 4.320 0.001 0.000 0.215 224 K C 2.029 178.475 176.600 -0.257 0.000 1.053 224 K CA 1.811 57.909 56.287 -0.316 0.000 0.934 224 K CB -0.411 31.992 32.500 -0.162 0.000 0.717 224 K HN 0.322 nan 8.250 nan 0.000 0.450 225 Y N 0.941 121.047 120.300 -0.324 0.000 2.181 225 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 225 Y C 1.978 177.736 175.900 -0.237 0.000 1.146 225 Y CA 1.538 59.503 58.100 -0.225 0.000 1.164 225 Y CB -0.263 38.087 38.460 -0.183 0.000 0.982 225 Y HN 0.184 nan 8.280 nan 0.000 0.515 226 L N -0.603 120.456 121.223 -0.273 0.000 2.027 226 L HA -0.161 4.180 4.340 0.001 0.000 0.206 226 L C 1.945 178.655 176.870 -0.266 0.000 1.074 226 L CA 1.807 56.458 54.840 -0.315 0.000 0.745 226 L CB -1.234 40.650 42.059 -0.291 0.000 0.898 226 L HN 0.178 nan 8.230 nan 0.000 0.433 227 F N 0.205 120.007 119.950 -0.246 0.000 2.134 227 F HA -0.136 4.392 4.527 0.001 0.000 0.299 227 F C 2.956 178.640 175.800 -0.193 0.000 1.097 227 F CA 1.214 59.078 58.000 -0.226 0.000 1.264 227 F CB -1.690 37.170 39.000 -0.233 0.000 1.001 227 F HN 0.192 nan 8.300 nan 0.000 0.479 228 E N 0.326 120.495 120.200 -0.052 0.000 2.077 228 E HA -0.070 4.280 4.350 0.001 0.000 0.193 228 E C 1.421 177.939 176.600 -0.136 0.000 0.989 228 E CA 0.586 56.928 56.400 -0.097 0.000 0.800 228 E CB -0.741 28.869 29.700 -0.150 0.000 0.746 228 E HN 0.090 nan 8.360 nan 0.000 0.452 232 E N 2.106 122.407 120.200 0.168 0.000 2.472 232 E HA -0.100 4.250 4.350 0.001 0.000 0.200 232 E C 0.312 176.967 176.600 0.091 0.000 1.046 232 E CA 0.791 57.263 56.400 0.119 0.000 0.871 232 E CB 0.112 29.890 29.700 0.130 0.000 0.806 232 E HN 0.274 nan 8.360 nan 0.000 0.533 233 R N 0.588 121.158 120.500 0.117 0.000 2.725 233 R HA 0.156 4.497 4.340 0.001 0.000 0.277 233 R C -0.404 175.899 176.300 0.005 0.000 0.987 233 R CA -0.713 55.377 56.100 -0.018 0.000 0.901 233 R CB 0.751 30.913 30.300 -0.230 0.000 1.207 233 R HN -0.226 nan 8.270 nan 0.000 0.463 234 D N 2.250 122.627 120.400 -0.038 0.000 2.319 234 D HA 0.006 4.646 4.640 0.001 0.000 0.230 234 D C -0.062 176.219 176.300 -0.030 0.000 1.094 234 D CA -0.034 53.952 54.000 -0.022 0.000 0.856 234 D CB 0.104 40.886 40.800 -0.030 0.000 0.915 234 D HN 0.629 nan 8.370 nan 0.000 0.517 235 R N -1.265 119.201 120.500 -0.056 0.000 2.781 235 R HA 0.600 4.940 4.340 0.001 0.000 0.269 235 R C -3.392 172.880 176.300 -0.046 0.000 1.025 235 R CA -1.717 54.348 56.100 -0.059 0.000 0.914 235 R CB 0.292 30.533 30.300 -0.098 0.000 1.236 235 R HN -0.308 nan 8.270 nan 0.000 0.465 236 P HA 0.086 nan 4.420 nan 0.000 0.269 236 P C -1.246 176.102 177.300 0.079 0.000 1.215 236 P CA -0.142 63.021 63.100 0.105 0.000 0.780 236 P CB 0.284 32.008 31.700 0.040 0.000 0.898 237 W N 0.442 121.776 121.300 0.057 0.000 2.570 237 W HA 0.436 5.097 4.660 0.001 0.000 0.337 237 W C 0.781 177.373 176.519 0.122 0.000 1.067 237 W CA -0.105 57.292 57.345 0.087 0.000 1.229 237 W CB 0.559 30.087 29.460 0.113 0.000 1.355 237 W HN 0.284 nan 8.180 nan 0.000 0.555 241 E N 1.079 121.385 120.200 0.176 0.000 2.072 241 E HA -0.005 4.345 4.350 0.001 0.000 0.191 241 E C 0.425 177.204 176.600 0.298 0.000 0.985 241 E CA 0.846 57.362 56.400 0.193 0.000 0.801 241 E CB 0.366 30.238 29.700 0.287 0.000 0.750 241 E HN 0.310 nan 8.360 nan 0.000 0.452 245 E N 2.002 122.235 120.200 0.054 0.000 2.324 245 E HA 0.118 4.468 4.350 0.001 0.000 0.271 245 E C 1.174 177.806 176.600 0.055 0.000 1.028 245 E CA 0.647 57.105 56.400 0.096 0.000 0.890 245 E CB 0.937 30.721 29.700 0.140 0.000 1.004 245 E HN 0.043 nan 8.360 nan 0.000 0.431 246 S N 5.169 120.905 115.700 0.060 0.000 2.382 246 S HA -0.197 4.273 4.470 0.001 0.000 0.228 246 S C 1.507 176.144 174.600 0.062 0.000 1.027 246 S CA 0.935 59.165 58.200 0.051 0.000 0.991 246 S CB -0.176 63.052 63.200 0.048 0.000 0.823 246 S HN 0.622 nan 8.310 nan 0.000 0.469 247 R N 0.685 121.226 120.500 0.068 0.000 2.285 247 R HA 0.222 4.562 4.340 0.001 0.000 0.213 247 R C 1.273 177.664 176.300 0.153 0.000 1.068 247 R CA 0.785 56.947 56.100 0.103 0.000 1.004 247 R CB -0.405 29.920 30.300 0.041 0.000 0.873 247 R HN 0.459 nan 8.270 nan 0.000 0.467 248 L N -0.854 120.416 121.223 0.078 0.000 2.693 248 L HA 0.082 4.422 4.340 0.001 0.000 0.235 248 L C 2.039 178.937 176.870 0.047 0.000 1.127 248 L CA 0.025 54.907 54.840 0.071 0.000 0.914 248 L CB 0.279 42.325 42.059 -0.022 0.000 1.193 248 L HN 0.050 nan 8.230 nan 0.000 0.502 249 T N 0.128 114.709 114.554 0.046 0.000 2.699 249 T HA -0.200 4.150 4.350 0.001 0.000 0.268 249 T C 1.650 176.363 174.700 0.022 0.000 1.036 249 T CA 1.648 63.766 62.100 0.031 0.000 1.147 249 T CB 0.027 68.914 68.868 0.032 0.000 0.862 249 T HN 0.271 nan 8.240 nan 0.000 0.446 250 E N 0.416 120.627 120.200 0.019 0.000 2.418 250 E HA 0.076 4.427 4.350 0.001 0.000 0.197 250 E C 1.782 178.374 176.600 -0.014 0.000 1.026 250 E CA 0.430 56.828 56.400 -0.002 0.000 0.862 250 E CB -0.053 29.632 29.700 -0.025 0.000 0.799 250 E HN 0.521 nan 8.360 nan 0.000 0.518 251 L N -0.128 121.093 121.223 -0.003 0.000 2.693 251 L HA 0.108 4.449 4.340 0.001 0.000 0.235 251 L C 1.932 178.795 176.870 -0.011 0.000 1.127 251 L CA -0.034 54.799 54.840 -0.012 0.000 0.914 251 L CB 0.216 42.278 42.059 0.004 0.000 1.193 251 L HN -0.075 nan 8.230 nan 0.000 0.502 252 K N 0.109 120.508 120.400 -0.001 0.000 2.089 252 K HA -0.203 4.117 4.320 0.001 0.000 0.210 252 K C 1.924 178.523 176.600 -0.002 0.000 1.048 252 K CA 1.483 57.771 56.287 0.002 0.000 0.926 252 K CB -0.256 32.253 32.500 0.015 0.000 0.714 252 K HN 0.116 nan 8.250 nan 0.000 0.448 253 V N 1.635 121.546 119.914 -0.004 0.000 2.626 253 V HA -0.198 3.922 4.120 0.001 0.000 0.252 253 V C 1.177 177.260 176.094 -0.019 0.000 1.067 253 V CA 1.732 64.028 62.300 -0.006 0.000 1.081 253 V CB -0.276 31.543 31.823 -0.005 0.000 0.686 253 V HN 0.309 nan 8.190 nan 0.000 0.468 254 D N -1.415 118.967 120.400 -0.031 0.000 2.441 254 D HA 0.168 4.809 4.640 0.001 0.000 0.210 254 D C 2.011 178.280 176.300 -0.053 0.000 1.102 254 D CA -0.070 53.901 54.000 -0.049 0.000 0.840 254 D CB 0.668 41.431 40.800 -0.061 0.000 0.990 254 D HN 0.295 nan 8.370 nan 0.000 0.505 255 L N 1.171 122.369 121.223 -0.043 0.000 2.013 255 L HA -0.173 4.167 4.340 0.001 0.000 0.212 255 L C 2.471 179.293 176.870 -0.080 0.000 1.073 255 L CA 1.855 56.660 54.840 -0.057 0.000 0.753 255 L CB -0.536 41.489 42.059 -0.056 0.000 0.890 255 L HN 0.105 nan 8.230 nan 0.000 0.432 256 G N -1.547 107.215 108.800 -0.063 0.000 2.421 256 G HA2 -0.245 3.716 3.960 0.001 0.000 0.216 256 G HA3 -0.245 3.716 3.960 0.001 0.000 0.216 256 G C 1.692 176.558 174.900 -0.057 0.000 1.171 256 G CA 0.912 45.975 45.100 -0.062 0.000 0.775 256 G HN 0.375 nan 8.290 nan 0.000 0.543 257 S N 0.314 115.983 115.700 -0.052 0.000 2.383 257 S HA 0.046 4.517 4.470 0.001 0.000 0.227 257 S C 2.310 176.856 174.600 -0.090 0.000 1.026 257 S CA 0.612 58.782 58.200 -0.051 0.000 0.981 257 S CB -0.190 62.974 63.200 -0.061 0.000 0.818 257 S HN 0.292 nan 8.310 nan 0.000 0.472 258 L N 0.866 122.002 121.223 -0.147 0.000 2.027 258 L HA -0.068 4.273 4.340 0.001 0.000 0.206 258 L C 2.339 179.026 176.870 -0.306 0.000 1.074 258 L CA 0.885 55.534 54.840 -0.319 0.000 0.745 258 L CB -0.623 41.300 42.059 -0.226 0.000 0.898 258 L HN 0.189 nan 8.230 nan 0.000 0.433 259 V N 0.091 119.946 119.914 -0.099 0.000 2.343 259 V HA -0.336 3.784 4.120 0.001 0.000 0.247 259 V C 2.147 178.257 176.094 0.026 0.000 1.051 259 V CA 2.200 64.492 62.300 -0.014 0.000 1.036 259 V CB -0.479 31.190 31.823 -0.256 0.000 0.654 259 V HN 0.523 nan 8.190 nan 0.000 0.451 260 D N -0.632 119.768 120.400 -0.000 0.000 2.104 260 D HA -0.256 4.385 4.640 0.001 0.000 0.194 260 D C 1.956 178.312 176.300 0.093 0.000 0.994 260 D CA 1.511 55.549 54.000 0.062 0.000 0.830 260 D CB -0.180 40.658 40.800 0.063 0.000 0.959 260 D HN 0.377 nan 8.370 nan 0.000 0.452 261 F N -0.285 119.606 119.950 -0.097 0.000 2.146 261 F HA -0.085 4.443 4.527 0.001 0.000 0.298 261 F C 1.644 177.475 175.800 0.052 0.000 1.096 261 F CA 1.158 59.109 58.000 -0.082 0.000 1.275 261 F CB -0.299 38.577 39.000 -0.207 0.000 1.008 261 F HN -0.049 nan 8.300 nan 0.000 0.480 262 F N 0.380 120.439 119.950 0.182 0.000 2.293 262 F HA -0.095 4.432 4.527 0.001 0.000 0.300 262 F C 2.271 178.079 175.800 0.014 0.000 1.086 262 F CA 0.735 58.806 58.000 0.118 0.000 1.375 262 F CB -1.205 37.963 39.000 0.279 0.000 1.045 262 F HN 0.001 nan 8.300 nan 0.000 0.516 263 I N -0.354 120.336 120.570 0.201 0.000 2.202 263 I HA -0.262 3.909 4.170 0.001 0.000 0.242 263 I C 2.479 178.620 176.117 0.040 0.000 1.091 263 I CA 1.172 62.545 61.300 0.121 0.000 1.368 263 I CB -0.374 37.710 38.000 0.139 0.000 1.058 263 I HN -0.023 nan 8.210 nan 0.000 0.410 264 R N 0.599 121.090 120.500 -0.015 0.000 2.193 264 R HA -0.116 4.225 4.340 0.001 0.000 0.229 264 R C 1.452 177.679 176.300 -0.122 0.000 1.110 264 R CA 0.801 56.857 56.100 -0.074 0.000 0.988 264 R CB 0.011 30.245 30.300 -0.109 0.000 0.871 264 R HN 0.162 nan 8.270 nan 0.000 0.458 265 K N -0.831 119.477 120.400 -0.153 0.000 2.374 265 K HA 0.139 4.460 4.320 0.001 0.000 0.196 265 K C 0.805 177.377 176.600 -0.046 0.000 1.023 265 K CA 0.533 56.743 56.287 -0.128 0.000 1.103 265 K CB 0.831 33.237 32.500 -0.158 0.000 0.848 265 K HN 0.318 nan 8.250 nan 0.000 0.528 266 G N 1.587 110.370 108.800 -0.028 0.000 2.160 266 G HA2 -0.262 3.698 3.960 0.001 0.000 0.251 266 G HA3 -0.262 3.698 3.960 0.001 0.000 0.251 266 G C 0.661 175.520 174.900 -0.068 0.000 1.008 266 G CA 0.446 45.526 45.100 -0.033 0.000 0.724 266 G HN 0.352 nan 8.290 nan 0.000 0.514 267 L N -1.047 120.136 121.223 -0.067 0.000 2.463 267 L HA 0.474 4.814 4.340 0.001 0.000 0.219 267 L C 1.256 177.934 176.870 -0.321 0.000 1.088 267 L CA 0.466 55.163 54.840 -0.238 0.000 0.849 267 L CB 0.227 42.154 42.059 -0.221 0.000 1.012 267 L HN 0.279 nan 8.230 nan 0.000 0.468 268 I N -0.345 120.180 120.570 -0.075 0.000 2.608 268 I HA 0.293 4.464 4.170 0.001 0.000 0.295 268 I C -0.233 175.910 176.117 0.043 0.000 1.049 268 I CA -0.591 60.709 61.300 0.001 0.000 1.063 268 I CB 2.621 40.722 38.000 0.169 0.000 1.248 268 I HN -0.040 nan 8.210 nan 0.000 0.424 269 R N 6.353 126.875 120.500 0.038 0.000 2.295 269 R HA 0.561 4.901 4.340 0.001 0.000 0.324 269 R C -1.172 175.143 176.300 0.024 0.000 0.968 269 R CA -0.552 55.562 56.100 0.025 0.000 0.837 269 R CB 1.389 31.684 30.300 -0.009 0.000 1.133 269 R HN 0.623 nan 8.270 nan 0.000 0.450 270 I N 4.003 124.563 120.570 -0.016 0.000 2.353 270 I HA 0.284 4.454 4.170 0.001 0.000 0.293 270 I C -0.585 175.355 176.117 -0.295 0.000 0.992 270 I CA 0.058 61.240 61.300 -0.198 0.000 1.268 270 I CB 1.245 39.166 38.000 -0.132 0.000 1.387 270 I HN 0.861 nan 8.210 nan 0.000 0.478 271 S N 5.486 120.881 115.700 -0.508 0.000 2.806 271 S HA 0.643 5.113 4.470 0.001 0.000 0.306 271 S C -1.421 172.735 174.600 -0.740 0.000 1.167 271 S CA -0.703 57.246 58.200 -0.418 0.000 0.847 271 S CB 1.600 64.705 63.200 -0.159 0.000 1.216 271 S HN 0.498 nan 8.310 nan 0.000 0.532 272 Y N 0.129 120.385 120.300 -0.073 0.000 2.354 272 Y HA 0.630 5.180 4.550 0.001 0.000 0.330 272 Y C -0.501 175.374 175.900 -0.040 0.000 1.011 272 Y CA -0.607 57.456 58.100 -0.061 0.000 1.099 272 Y CB 2.147 40.581 38.460 -0.042 0.000 1.179 272 Y HN 0.731 nan 8.280 nan 0.000 0.442 273 Q N 3.618 123.464 119.800 0.077 0.000 2.357 273 Q HA 0.403 4.743 4.340 0.001 0.000 0.266 273 Q C -0.943 175.087 176.000 0.050 0.000 1.021 273 Q CA -0.737 55.093 55.803 0.044 0.000 0.784 273 Q CB 1.063 29.806 28.738 0.009 0.000 1.243 273 Q HN 0.680 nan 8.270 nan 0.000 0.465 274 R N 2.474 123.001 120.500 0.044 0.000 2.340 274 R HA 0.346 4.687 4.340 0.001 0.000 0.300 274 R C -0.684 175.629 176.300 0.022 0.000 1.069 274 R CA -0.111 56.008 56.100 0.033 0.000 0.984 274 R CB 0.705 31.019 30.300 0.024 0.000 1.003 274 R HN 0.623 nan 8.270 nan 0.000 0.459 275 T N 5.196 119.762 114.554 0.020 0.000 2.870 275 T HA 0.058 4.409 4.350 0.001 0.000 0.300 275 T C -0.087 174.619 174.700 0.010 0.000 0.989 275 T CA -0.131 61.978 62.100 0.014 0.000 1.139 275 T CB 0.483 69.360 68.868 0.015 0.000 0.920 275 T HN 0.421 nan 8.240 nan 0.000 0.537 276 K N 2.155 122.559 120.400 0.007 0.000 2.472 276 K HA 0.231 4.551 4.320 0.001 0.000 0.280 276 K C 1.411 178.013 176.600 0.005 0.000 1.028 276 K CA 0.823 57.112 56.287 0.005 0.000 1.045 276 K CB 0.144 32.645 32.500 0.002 0.000 0.902 276 K HN 0.974 nan 8.250 nan 0.000 0.478 277 G N 2.286 111.089 108.800 0.004 0.000 2.176 277 G HA2 -0.261 3.700 3.960 0.001 0.000 0.253 277 G HA3 -0.261 3.700 3.960 0.001 0.000 0.253 277 G C -0.024 174.879 174.900 0.004 0.000 0.979 277 G CA -0.094 45.008 45.100 0.004 0.000 0.641 277 G HN 0.463 nan 8.290 nan 0.000 0.530 278 L N -1.302 119.925 121.223 0.006 0.000 2.283 278 L HA 0.749 5.089 4.340 0.001 0.000 0.259 278 L C 1.603 178.477 176.870 0.007 0.000 1.027 278 L CA -0.518 54.326 54.840 0.006 0.000 0.828 278 L CB 1.650 43.715 42.059 0.009 0.000 1.380 278 L HN 0.055 nan 8.230 nan 0.000 0.425 279 G N -0.265 108.538 108.800 0.006 0.000 2.595 279 G HA2 0.020 3.980 3.960 0.001 0.000 0.213 279 G HA3 0.020 3.980 3.960 0.001 0.000 0.213 279 G C 0.343 175.247 174.900 0.008 0.000 1.141 279 G CA 0.141 45.243 45.100 0.004 0.000 0.806 279 G HN 0.222 nan 8.290 nan 0.000 0.530 280 V N 1.255 121.177 119.914 0.013 0.000 2.655 280 V HA 0.292 4.412 4.120 0.001 0.000 0.300 280 V C -0.485 175.627 176.094 0.031 0.000 1.044 280 V CA -0.292 62.020 62.300 0.020 0.000 1.095 280 V CB 1.130 32.966 31.823 0.022 0.000 0.952 280 V HN 0.392 nan 8.190 nan 0.000 0.485 281 E N 5.449 125.676 120.200 0.045 0.000 2.191 281 E HA 0.511 4.861 4.350 0.001 0.000 0.274 281 E C -1.017 175.639 176.600 0.093 0.000 0.948 281 E CA -0.585 55.860 56.400 0.074 0.000 0.802 281 E CB 2.004 31.766 29.700 0.104 0.000 1.137 281 E HN 0.614 nan 8.360 nan 0.000 0.397 282 L N 2.539 123.810 121.223 0.079 0.000 2.289 282 L HA 0.335 4.675 4.340 0.001 0.000 0.285 282 L C -0.505 176.382 176.870 0.027 0.000 1.049 282 L CA -1.021 53.858 54.840 0.064 0.000 0.804 282 L CB 1.321 43.410 42.059 0.050 0.000 1.195 282 L HN 0.272 nan 8.230 nan 0.000 0.428 283 V N 1.881 121.788 119.914 -0.012 0.000 2.555 283 V HA 0.274 4.394 4.120 0.001 0.000 0.286 283 V C 0.549 176.392 176.094 -0.418 0.000 1.044 283 V CA -0.304 61.822 62.300 -0.290 0.000 1.026 283 V CB 1.049 32.730 31.823 -0.236 0.000 0.981 283 V HN 0.908 nan 8.190 nan 0.000 0.480 284 T N 1.987 116.171 114.554 -0.616 0.000 2.908 284 T HA 0.773 5.124 4.350 0.001 0.000 0.290 284 T C -1.196 173.113 174.700 -0.651 0.000 1.034 284 T CA -0.716 61.127 62.100 -0.429 0.000 1.010 284 T CB 1.599 70.366 68.868 -0.168 0.000 1.068 284 T HN 0.347 nan 8.240 nan 0.000 0.481 285 Y N -0.414 119.924 120.300 0.063 0.000 2.442 285 Y HA 0.702 5.252 4.550 0.001 0.000 0.344 285 Y C 0.088 176.061 175.900 0.122 0.000 0.976 285 Y CA -0.956 57.182 58.100 0.063 0.000 1.040 285 Y CB 2.390 40.890 38.460 0.067 0.000 1.228 285 Y HN 0.863 nan 8.280 nan 0.000 0.451 286 E N 3.858 124.180 120.200 0.204 0.000 2.308 286 E HA 0.458 4.809 4.350 0.001 0.000 0.275 286 E C -2.984 173.641 176.600 0.041 0.000 0.890 286 E CA -2.730 53.758 56.400 0.146 0.000 0.754 286 E CB 2.440 32.193 29.700 0.087 0.000 1.207 286 E HN 0.228 nan 8.360 nan 0.000 0.426 287 P HA 0.034 nan 4.420 nan 0.000 0.271 287 P C -0.672 176.509 177.300 -0.199 0.000 1.216 287 P CA -0.195 62.779 63.100 -0.210 0.000 0.776 287 P CB 0.753 32.326 31.700 -0.213 0.000 0.881 288 V N 0.000 119.743 119.914 -0.285 0.000 2.409 288 V HA 0.000 4.120 4.120 0.001 0.000 0.244 288 V CA 0.000 62.181 62.300 -0.199 0.000 1.235 288 V CB 0.000 31.723 31.823 -0.166 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556