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 1jls_1_A DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDXX XXEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGT 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.009 176.000 0.015 0.000 1.003 21 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 21 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 22 E N 0.529 120.738 120.200 0.015 0.000 2.102 22 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 22 E C 1.642 178.251 176.600 0.015 0.000 0.971 22 E CA 1.253 57.663 56.400 0.016 0.000 0.821 22 E CB 0.273 29.983 29.700 0.015 0.000 0.777 22 E HN 0.571 nan 8.360 nan 0.000 0.460 23 E N 0.761 120.968 120.200 0.013 0.000 2.070 23 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 23 E C 1.967 178.575 176.600 0.013 0.000 1.004 23 E CA 2.106 58.513 56.400 0.011 0.000 0.805 23 E CB -0.734 28.972 29.700 0.009 0.000 0.744 23 E HN 0.089 nan 8.360 nan 0.000 0.451 24 S N -0.556 115.152 115.700 0.014 0.000 2.359 24 S HA -0.158 4.311 4.470 -0.000 0.000 0.223 24 S C 1.873 176.485 174.600 0.020 0.000 1.039 24 S CA 1.629 59.837 58.200 0.015 0.000 1.042 24 S CB -0.423 62.786 63.200 0.015 0.000 0.915 24 S HN 0.397 nan 8.310 nan 0.000 0.439 25 I N 1.250 121.834 120.570 0.023 0.000 2.127 25 I HA -0.133 4.036 4.170 -0.000 0.000 0.241 25 I C 2.372 178.508 176.117 0.032 0.000 1.075 25 I CA 1.097 62.416 61.300 0.031 0.000 1.334 25 I CB -1.754 36.264 38.000 0.030 0.000 1.040 25 I HN 0.307 nan 8.210 nan 0.000 0.405 26 L N 0.503 121.740 121.223 0.024 0.000 1.963 26 L HA -0.278 4.062 4.340 -0.000 0.000 0.220 26 L C 2.742 179.626 176.870 0.024 0.000 1.076 26 L CA 1.936 56.788 54.840 0.021 0.000 0.772 26 L CB -1.257 40.810 42.059 0.014 0.000 0.892 26 L HN 0.277 nan 8.230 nan 0.000 0.435 27 Q N -0.317 119.494 119.800 0.018 0.000 2.133 27 Q HA -0.284 4.056 4.340 -0.000 0.000 0.208 27 Q C 1.889 177.898 176.000 0.016 0.000 0.991 27 Q CA 2.312 58.123 55.803 0.014 0.000 0.867 27 Q CB -0.514 28.229 28.738 0.009 0.000 0.911 27 Q HN 0.611 nan 8.270 nan 0.000 0.417 28 D N -0.837 119.577 120.400 0.024 0.000 2.084 28 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 28 D C 1.791 178.123 176.300 0.055 0.000 0.990 28 D CA 2.058 56.074 54.000 0.027 0.000 0.826 28 D CB -0.211 40.611 40.800 0.036 0.000 0.971 28 D HN 0.534 nan 8.370 nan 0.000 0.453 29 I N -0.867 119.766 120.570 0.106 0.000 2.493 29 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 29 I C 1.779 177.988 176.117 0.154 0.000 1.160 29 I CA 0.451 61.885 61.300 0.224 0.000 1.445 29 I CB -0.552 37.550 38.000 0.170 0.000 1.086 29 I HN 0.060 nan 8.210 nan 0.000 0.433 30 I N 1.824 122.430 120.570 0.062 0.000 2.252 30 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 30 I C 2.549 178.666 176.117 0.000 0.000 1.102 30 I CA 1.707 63.023 61.300 0.027 0.000 1.385 30 I CB -1.543 36.464 38.000 0.013 0.000 1.064 30 I HN 0.268 nan 8.210 nan 0.000 0.414 31 T N -0.024 114.520 114.554 -0.016 0.000 2.985 31 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 31 T C 1.999 176.628 174.700 -0.118 0.000 1.076 31 T CA 0.905 62.974 62.100 -0.051 0.000 1.135 31 T CB -0.086 68.756 68.868 -0.043 0.000 0.890 31 T HN 0.177 nan 8.240 nan 0.000 0.480 32 R N -0.429 119.967 120.500 -0.174 0.000 2.334 32 R HA 0.245 4.585 4.340 -0.000 0.000 0.216 32 R C -0.925 174.858 176.300 -0.862 0.000 0.905 32 R CA 0.140 55.959 56.100 -0.469 0.000 1.064 32 R CB 0.345 30.340 30.300 -0.509 0.000 1.046 32 R HN 0.198 nan 8.270 nan 0.000 0.508 33 F N -1.064 118.792 119.950 -0.156 0.000 3.034 33 F HA 0.334 4.861 4.527 -0.000 0.000 0.371 33 F C -2.003 173.647 175.800 -0.250 0.000 1.233 33 F CA -2.291 55.534 58.000 -0.291 0.000 1.134 33 F CB 2.085 40.788 39.000 -0.495 0.000 1.495 33 F HN -0.177 nan 8.300 nan 0.000 0.563 34 P HA -0.113 nan 4.420 nan 0.000 0.216 34 P C 0.918 178.229 177.300 0.019 0.000 1.153 34 P CA 1.285 64.384 63.100 -0.002 0.000 0.848 34 P CB 0.299 32.008 31.700 0.015 0.000 0.787 35 N N -1.030 117.687 118.700 0.028 0.000 2.515 35 N HA 0.012 4.752 4.740 -0.000 0.000 0.191 35 N C -0.006 175.575 175.510 0.119 0.000 1.182 35 N CA 0.218 53.355 53.050 0.144 0.000 0.879 35 N CB -0.309 38.422 38.487 0.406 0.000 0.984 35 N HN 0.082 nan 8.380 nan 0.000 0.453 36 V N 0.695 120.577 119.914 -0.054 0.000 2.435 36 V HA 0.382 4.501 4.120 -0.000 0.000 0.290 36 V C -0.625 175.475 176.094 0.009 0.000 1.030 36 V CA -0.671 61.615 62.300 -0.023 0.000 0.881 36 V CB 1.742 33.458 31.823 -0.178 0.000 0.983 36 V HN -0.218 nan 8.190 nan 0.000 0.445 37 V N 7.839 127.768 119.914 0.026 0.000 2.384 37 V HA 0.439 4.558 4.120 -0.000 0.000 0.287 37 V C -0.230 175.858 176.094 -0.010 0.000 1.020 37 V CA -0.593 61.715 62.300 0.013 0.000 0.850 37 V CB 1.455 33.293 31.823 0.024 0.000 0.987 37 V HN 0.773 nan 8.190 nan 0.000 0.436 38 L N 6.320 127.537 121.223 -0.011 0.000 2.289 38 L HA 0.580 4.920 4.340 -0.000 0.000 0.285 38 L C 0.126 176.986 176.870 -0.017 0.000 1.049 38 L CA 0.167 54.996 54.840 -0.018 0.000 0.804 38 L CB 1.362 43.414 42.059 -0.011 0.000 1.195 38 L HN 0.600 nan 8.230 nan 0.000 0.428 39 M N 3.444 123.030 119.600 -0.024 0.000 2.226 39 M HA 0.169 4.648 4.480 -0.000 0.000 0.324 39 M C 0.275 176.567 176.300 -0.014 0.000 1.112 39 M CA 0.005 55.292 55.300 -0.021 0.000 1.176 39 M CB 0.489 33.073 32.600 -0.028 0.000 1.430 39 M HN 0.502 nan 8.290 nan 0.000 0.462 40 K N 1.861 122.254 120.400 -0.011 0.000 2.416 40 K HA -0.023 4.296 4.320 -0.000 0.000 0.283 40 K C -0.344 176.253 176.600 -0.005 0.000 1.037 40 K CA -0.119 56.164 56.287 -0.007 0.000 0.995 40 K CB 0.605 33.101 32.500 -0.006 0.000 0.938 40 K HN 0.429 nan 8.250 nan 0.000 0.475 41 Q N 3.276 123.075 119.800 -0.002 0.000 3.107 41 Q HA -0.004 4.336 4.340 -0.000 0.000 0.268 41 Q C -0.076 175.926 176.000 0.003 0.000 1.382 41 Q CA 0.126 55.929 55.803 0.000 0.000 0.927 41 Q CB -0.494 28.245 28.738 0.002 0.000 1.755 41 Q HN 0.653 nan 8.270 nan 0.000 0.545 42 T N -3.396 111.159 114.554 0.002 0.000 2.898 42 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 42 T C 1.501 176.207 174.700 0.009 0.000 1.049 42 T CA -0.061 62.042 62.100 0.005 0.000 1.095 42 T CB 1.409 70.280 68.868 0.004 0.000 0.976 42 T HN 0.342 nan 8.240 nan 0.000 0.539 43 A N 1.554 124.380 122.820 0.010 0.000 1.884 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 43 A C 2.332 179.927 177.584 0.019 0.000 1.197 43 A CA 2.182 54.227 52.037 0.013 0.000 0.637 43 A CB -1.432 17.576 19.000 0.013 0.000 0.827 43 A HN 0.888 nan 8.150 nan 0.000 0.450 44 Q N -1.268 118.546 119.800 0.024 0.000 2.449 44 Q HA -0.122 4.218 4.340 -0.000 0.000 0.214 44 Q C 1.634 177.659 176.000 0.041 0.000 0.986 44 Q CA 1.386 57.212 55.803 0.038 0.000 0.893 44 Q CB -0.291 28.469 28.738 0.036 0.000 0.940 44 Q HN 0.636 nan 8.270 nan 0.000 0.477 45 L N -0.877 120.362 121.223 0.026 0.000 2.200 45 L HA 0.062 4.402 4.340 -0.000 0.000 0.200 45 L C 1.780 178.664 176.870 0.022 0.000 1.072 45 L CA 1.258 56.112 54.840 0.023 0.000 0.787 45 L CB -0.351 41.713 42.059 0.009 0.000 0.957 45 L HN -0.002 nan 8.230 nan 0.000 0.459 46 R N 0.590 121.100 120.500 0.016 0.000 2.096 46 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 46 R C 2.171 178.475 176.300 0.008 0.000 1.139 46 R CA 1.542 57.649 56.100 0.011 0.000 0.952 46 R CB -1.563 28.742 30.300 0.009 0.000 0.854 46 R HN 0.527 nan 8.270 nan 0.000 0.436 47 A N 1.454 124.281 122.820 0.012 0.000 1.859 47 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 47 A C 2.436 180.011 177.584 -0.016 0.000 1.198 47 A CA 2.117 54.155 52.037 0.002 0.000 0.629 47 A CB -0.631 18.385 19.000 0.027 0.000 0.830 47 A HN 0.241 nan 8.150 nan 0.000 0.446 48 M N -1.345 118.278 119.600 0.038 0.000 2.082 48 M HA -0.244 4.236 4.480 -0.000 0.000 0.258 48 M C 2.416 178.712 176.300 -0.006 0.000 1.069 48 M CA 1.839 57.180 55.300 0.068 0.000 1.102 48 M CB -0.472 32.209 32.600 0.135 0.000 1.336 48 M HN 0.371 nan 8.290 nan 0.000 0.404 49 M N -0.221 119.382 119.600 0.006 0.000 2.080 49 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 49 M C 2.598 178.895 176.300 -0.005 0.000 1.068 49 M CA 2.501 57.805 55.300 0.007 0.000 1.109 49 M CB -1.855 30.756 32.600 0.019 0.000 1.342 49 M HN 0.527 nan 8.290 nan 0.000 0.405 50 T N -0.141 114.402 114.554 -0.019 0.000 2.684 50 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 50 T C 1.868 176.538 174.700 -0.049 0.000 1.036 50 T CA 1.591 63.678 62.100 -0.022 0.000 1.148 50 T CB -0.675 68.177 68.868 -0.027 0.000 0.863 50 T HN 0.383 nan 8.240 nan 0.000 0.436 51 I N 1.760 122.256 120.570 -0.123 0.000 2.315 51 I HA -0.101 4.069 4.170 -0.000 0.000 0.251 51 I C 2.480 178.533 176.117 -0.106 0.000 1.125 51 I CA 1.894 63.070 61.300 -0.207 0.000 1.392 51 I CB -0.438 37.247 38.000 -0.525 0.000 1.065 51 I HN 0.538 nan 8.210 nan 0.000 0.424 52 I N -2.035 118.493 120.570 -0.070 0.000 3.462 52 I HA 0.010 4.180 4.170 -0.000 0.000 0.290 52 I C 2.340 178.562 176.117 0.176 0.000 1.236 52 I CA 0.583 61.864 61.300 -0.031 0.000 1.418 52 I CB -0.193 37.639 38.000 -0.280 0.000 1.102 52 I HN -0.026 nan 8.210 nan 0.000 0.441 53 R N 1.194 121.760 120.500 0.110 0.000 2.161 53 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 53 R C 0.475 176.840 176.300 0.108 0.000 1.055 53 R CA 0.329 56.509 56.100 0.132 0.000 0.996 53 R CB -0.341 30.013 30.300 0.089 0.000 0.901 53 R HN 0.358 nan 8.270 nan 0.000 0.456 54 D N 2.133 122.577 120.400 0.073 0.000 2.458 54 D HA -0.074 4.565 4.640 -0.000 0.000 0.243 54 D C 0.688 177.026 176.300 0.063 0.000 1.146 54 D CA 0.322 54.351 54.000 0.048 0.000 0.877 54 D CB 0.964 41.773 40.800 0.016 0.000 1.176 54 D HN 0.196 nan 8.370 nan 0.000 0.461 55 K N 3.007 123.431 120.400 0.040 0.000 2.486 55 K HA -0.012 4.308 4.320 -0.000 0.000 0.194 55 K C 0.871 177.476 176.600 0.009 0.000 1.033 55 K CA 0.369 56.670 56.287 0.023 0.000 1.004 55 K CB 0.381 32.887 32.500 0.010 0.000 0.798 55 K HN 0.258 nan 8.250 nan 0.000 0.495 56 E N 1.676 121.883 120.200 0.011 0.000 2.033 56 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 56 E C 0.742 177.346 176.600 0.006 0.000 0.979 56 E CA 0.914 57.315 56.400 0.002 0.000 0.802 56 E CB -0.688 29.011 29.700 -0.002 0.000 0.763 56 E HN 0.348 nan 8.360 nan 0.000 0.449 57 T N 3.352 117.918 114.554 0.019 0.000 2.872 57 T HA -0.031 4.319 4.350 -0.000 0.000 0.292 57 T C -2.348 172.375 174.700 0.039 0.000 1.036 57 T CA -0.994 61.125 62.100 0.031 0.000 1.136 57 T CB 0.396 69.293 68.868 0.048 0.000 1.052 57 T HN -0.210 nan 8.240 nan 0.000 0.512 58 P HA 0.234 nan 4.420 nan 0.000 0.275 58 P C 0.624 177.944 177.300 0.034 0.000 1.266 58 P CA -0.624 62.484 63.100 0.014 0.000 0.793 58 P CB 0.459 32.164 31.700 0.008 0.000 1.074 59 K N 0.208 120.603 120.400 -0.009 0.000 2.097 59 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 59 K C 1.186 177.799 176.600 0.021 0.000 1.050 59 K CA 1.568 57.839 56.287 -0.027 0.000 0.938 59 K CB -0.487 31.966 32.500 -0.078 0.000 0.718 59 K HN 0.180 nan 8.250 nan 0.000 0.442 60 E N 1.511 121.720 120.200 0.016 0.000 2.058 60 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 60 E C 1.948 178.604 176.600 0.092 0.000 0.997 60 E CA 1.624 58.038 56.400 0.022 0.000 0.801 60 E CB -0.134 29.565 29.700 -0.003 0.000 0.746 60 E HN 0.404 nan 8.360 nan 0.000 0.450 61 E N -0.509 119.769 120.200 0.129 0.000 2.152 61 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 61 E C 1.474 178.291 176.600 0.361 0.000 0.983 61 E CA 0.357 56.905 56.400 0.246 0.000 0.818 61 E CB -0.177 29.632 29.700 0.182 0.000 0.758 61 E HN 0.252 nan 8.360 nan 0.000 0.467 62 F N 0.223 120.232 119.950 0.098 0.000 2.075 62 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 62 F C 2.160 178.008 175.800 0.080 0.000 1.113 62 F CA 1.678 59.716 58.000 0.063 0.000 1.218 62 F CB -0.408 38.559 39.000 -0.054 0.000 0.984 62 F HN 0.036 nan 8.300 nan 0.000 0.472 63 V N -1.174 118.848 119.914 0.181 0.000 2.515 63 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 63 V C 2.192 178.342 176.094 0.094 0.000 1.058 63 V CA 1.827 64.118 62.300 -0.015 0.000 1.064 63 V CB -1.613 29.996 31.823 -0.356 0.000 0.675 63 V HN 0.444 nan 8.190 nan 0.000 0.461 64 F N 1.117 121.056 119.950 -0.019 0.000 2.051 64 F HA -0.107 4.420 4.527 -0.000 0.000 0.296 64 F C 2.255 177.977 175.800 -0.129 0.000 1.122 64 F CA 2.099 60.045 58.000 -0.090 0.000 1.201 64 F CB -0.461 38.450 39.000 -0.148 0.000 0.978 64 F HN 0.167 nan 8.300 nan 0.000 0.472 65 Y N 0.268 120.691 120.300 0.206 0.000 2.421 65 Y HA -0.080 4.470 4.550 -0.001 0.000 0.292 65 Y C 2.418 178.262 175.900 -0.093 0.000 1.136 65 Y CA 0.826 58.947 58.100 0.036 0.000 1.255 65 Y CB -0.959 37.547 38.460 0.077 0.000 0.991 65 Y HN 0.220 nan 8.280 nan 0.000 0.552 66 A N 0.145 122.979 122.820 0.023 0.000 1.855 66 A HA -0.162 4.157 4.320 -0.000 0.000 0.215 66 A C 1.920 179.544 177.584 0.067 0.000 1.191 66 A CA 1.877 53.946 52.037 0.053 0.000 0.613 66 A CB -0.684 18.427 19.000 0.184 0.000 0.829 66 A HN 0.282 nan 8.150 nan 0.000 0.442 67 D N -0.636 119.790 120.400 0.044 0.000 2.087 67 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 67 D C 2.068 178.274 176.300 -0.157 0.000 0.993 67 D CA 1.572 55.549 54.000 -0.039 0.000 0.828 67 D CB -0.463 40.283 40.800 -0.090 0.000 0.968 67 D HN 0.473 nan 8.370 nan 0.000 0.448 68 R N 0.209 120.514 120.500 -0.324 0.000 2.133 68 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 68 R C 2.250 178.458 176.300 -0.154 0.000 1.151 68 R CA 1.193 57.090 56.100 -0.339 0.000 0.971 68 R CB -0.350 29.631 30.300 -0.532 0.000 0.866 68 R HN 0.203 nan 8.270 nan 0.000 0.447 69 L N 0.487 121.661 121.223 -0.081 0.000 2.095 69 L HA -0.062 4.278 4.340 -0.000 0.000 0.204 69 L C 1.990 178.829 176.870 -0.052 0.000 1.080 69 L CA 1.356 56.173 54.840 -0.039 0.000 0.759 69 L CB -0.397 41.663 42.059 0.001 0.000 0.914 69 L HN 0.127 nan 8.230 nan 0.000 0.439 70 I N 0.285 120.826 120.570 -0.048 0.000 2.087 70 I HA -0.343 3.827 4.170 -0.000 0.000 0.240 70 I C 2.756 178.832 176.117 -0.069 0.000 1.054 70 I CA 1.850 63.114 61.300 -0.061 0.000 1.311 70 I CB -1.289 36.681 38.000 -0.050 0.000 1.024 70 I HN 0.408 nan 8.210 nan 0.000 0.402 71 R N 1.239 121.694 120.500 -0.075 0.000 2.112 71 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 71 R C 2.190 178.444 176.300 -0.076 0.000 1.137 71 R CA 1.622 57.675 56.100 -0.079 0.000 0.944 71 R CB -0.876 29.368 30.300 -0.093 0.000 0.857 71 R HN 0.242 nan 8.270 nan 0.000 0.435 72 L N 0.305 121.484 121.223 -0.073 0.000 2.191 72 L HA -0.116 4.223 4.340 -0.000 0.000 0.212 72 L C 2.010 178.843 176.870 -0.062 0.000 1.103 72 L CA 1.321 56.123 54.840 -0.063 0.000 0.769 72 L CB -0.913 41.115 42.059 -0.052 0.000 0.908 72 L HN 0.351 nan 8.230 nan 0.000 0.438 73 L N -0.680 120.504 121.223 -0.065 0.000 2.095 73 L HA -0.094 4.245 4.340 -0.000 0.000 0.204 73 L C 2.323 179.151 176.870 -0.070 0.000 1.080 73 L CA 1.271 56.070 54.840 -0.069 0.000 0.759 73 L CB -0.324 41.687 42.059 -0.079 0.000 0.914 73 L HN 0.045 nan 8.230 nan 0.000 0.439 74 I N -0.192 120.335 120.570 -0.072 0.000 2.226 74 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 74 I C 2.445 178.510 176.117 -0.087 0.000 1.100 74 I CA 1.107 62.363 61.300 -0.072 0.000 1.374 74 I CB -1.261 36.697 38.000 -0.070 0.000 1.057 74 I HN 0.361 nan 8.210 nan 0.000 0.413 75 E N 0.600 120.746 120.200 -0.089 0.000 2.077 75 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 75 E C 1.933 178.474 176.600 -0.099 0.000 0.989 75 E CA 1.134 57.472 56.400 -0.104 0.000 0.800 75 E CB -0.179 29.467 29.700 -0.090 0.000 0.746 75 E HN 0.416 nan 8.360 nan 0.000 0.452 76 E N 0.519 120.674 120.200 -0.075 0.000 2.478 76 E HA -0.027 4.322 4.350 -0.000 0.000 0.198 76 E C 1.385 177.954 176.600 -0.053 0.000 1.046 76 E CA 0.763 57.127 56.400 -0.059 0.000 0.870 76 E CB 0.020 29.692 29.700 -0.047 0.000 0.818 76 E HN 0.212 nan 8.360 nan 0.000 0.527 77 A N -0.124 122.658 122.820 -0.064 0.000 1.901 77 A HA 0.112 4.432 4.320 -0.000 0.000 0.210 77 A C 1.853 179.396 177.584 -0.069 0.000 1.208 77 A CA 0.324 52.332 52.037 -0.048 0.000 0.644 77 A CB -0.329 18.645 19.000 -0.043 0.000 0.863 77 A HN 0.289 nan 8.150 nan 0.000 0.454 78 L N 0.422 121.568 121.223 -0.127 0.000 2.642 78 L HA -0.074 4.265 4.340 -0.000 0.000 0.236 78 L C 1.535 178.270 176.870 -0.226 0.000 1.169 78 L CA 0.560 55.269 54.840 -0.218 0.000 0.851 78 L CB -0.641 41.234 42.059 -0.307 0.000 0.968 78 L HN 0.361 nan 8.230 nan 0.000 0.453 79 N N -0.550 118.085 118.700 -0.109 0.000 2.412 79 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 79 N C 1.545 177.085 175.510 0.050 0.000 1.101 79 N CA 0.312 53.345 53.050 -0.028 0.000 0.881 79 N CB 0.319 38.786 38.487 -0.034 0.000 0.969 79 N HN 0.140 nan 8.380 nan 0.000 0.459 80 E N -0.280 119.935 120.200 0.026 0.000 2.415 80 E HA 0.139 4.488 4.350 -0.000 0.000 0.197 80 E C 0.114 176.696 176.600 -0.031 0.000 1.007 80 E CA -0.029 56.402 56.400 0.052 0.000 0.890 80 E CB 0.321 30.070 29.700 0.081 0.000 0.891 80 E HN 0.359 nan 8.360 nan 0.000 0.496 81 L N 3.439 124.603 121.223 -0.098 0.000 2.461 81 L HA 0.114 4.453 4.340 -0.000 0.000 0.272 81 L C -1.880 174.888 176.870 -0.171 0.000 1.197 81 L CA -1.473 53.139 54.840 -0.381 0.000 0.836 81 L CB 0.126 42.003 42.059 -0.303 0.000 1.105 81 L HN -0.108 nan 8.230 nan 0.000 0.477 82 P HA 0.152 nan 4.420 nan 0.000 0.275 82 P C -1.238 175.718 177.300 -0.574 0.000 1.227 82 P CA -0.076 62.795 63.100 -0.383 0.000 0.781 82 P CB 0.696 32.191 31.700 -0.341 0.000 0.906 83 F N -0.095 119.437 119.950 -0.697 0.000 2.588 83 F HA 0.660 5.186 4.527 -0.000 0.000 0.314 83 F C -0.339 175.306 175.800 -0.259 0.000 1.069 83 F CA -1.340 56.149 58.000 -0.852 0.000 0.931 83 F CB 1.476 39.587 39.000 -1.482 0.000 1.260 83 F HN 0.392 nan 8.300 nan 0.000 0.465 84 Q N 1.619 121.418 119.800 -0.003 0.000 2.445 84 Q HA 0.511 4.851 4.340 -0.000 0.000 0.281 84 Q C -1.093 174.915 176.000 0.014 0.000 1.101 84 Q CA -1.331 54.475 55.803 0.005 0.000 0.833 84 Q CB 2.281 31.076 28.738 0.095 0.000 1.416 84 Q HN 0.602 nan 8.270 nan 0.000 0.451 85 K N 1.080 121.463 120.400 -0.029 0.000 2.168 85 K HA 0.269 4.588 4.320 -0.000 0.000 0.258 85 K C -1.096 175.507 176.600 0.004 0.000 1.010 85 K CA -0.030 56.246 56.287 -0.018 0.000 0.929 85 K CB 0.901 33.359 32.500 -0.070 0.000 0.998 85 K HN 0.742 nan 8.250 nan 0.000 0.479 86 K N 2.422 122.830 120.400 0.014 0.000 2.587 86 K HA 0.101 4.421 4.320 -0.000 0.000 0.256 86 K C -1.550 175.076 176.600 0.043 0.000 0.974 86 K CA -0.445 55.862 56.287 0.034 0.000 0.855 86 K CB 1.241 33.776 32.500 0.058 0.000 1.292 86 K HN 0.466 nan 8.250 nan 0.000 0.444 87 E N 1.930 122.163 120.200 0.054 0.000 2.277 87 E HA 0.490 4.840 4.350 -0.000 0.000 0.274 87 E C -1.112 175.533 176.600 0.074 0.000 1.022 87 E CA -0.490 55.952 56.400 0.070 0.000 0.853 87 E CB 1.505 31.250 29.700 0.075 0.000 1.086 87 E HN 0.386 nan 8.360 nan 0.000 0.397 88 V N -0.309 119.662 119.914 0.095 0.000 3.087 88 V HA 0.736 4.856 4.120 -0.000 0.000 0.306 88 V C -0.434 175.717 176.094 0.096 0.000 1.187 88 V CA -0.683 61.677 62.300 0.100 0.000 0.999 88 V CB 1.473 33.376 31.823 0.133 0.000 1.049 88 V HN 0.760 nan 8.190 nan 0.000 0.431 89 T N -0.666 113.928 114.554 0.067 0.000 2.867 89 T HA 0.638 4.988 4.350 -0.000 0.000 0.282 89 T C 0.086 174.812 174.700 0.043 0.000 1.000 89 T CA -0.329 61.801 62.100 0.051 0.000 1.042 89 T CB 1.350 70.237 68.868 0.032 0.000 0.973 89 T HN 0.940 nan 8.240 nan 0.000 0.465 90 T N 4.446 119.019 114.554 0.031 0.000 2.882 90 T HA 0.321 4.671 4.350 -0.000 0.000 0.287 90 T C -1.423 173.278 174.700 0.002 0.000 1.014 90 T CA -1.236 60.868 62.100 0.007 0.000 1.049 90 T CB 0.983 69.846 68.868 -0.009 0.000 1.001 90 T HN 0.431 nan 8.240 nan 0.000 0.525 91 P HA 0.018 nan 4.420 nan 0.000 0.221 91 P C 0.997 178.294 177.300 -0.005 0.000 1.145 91 P CA 0.696 63.793 63.100 -0.005 0.000 0.795 91 P CB 0.153 31.848 31.700 -0.009 0.000 0.775 92 L N -0.776 120.442 121.223 -0.008 0.000 2.660 92 L HA 0.020 4.359 4.340 -0.000 0.000 0.238 92 L C -0.159 176.710 176.870 -0.002 0.000 1.161 92 L CA 0.880 55.715 54.840 -0.007 0.000 0.937 92 L CB -1.286 40.766 42.059 -0.012 0.000 1.122 92 L HN 0.101 nan 8.230 nan 0.000 0.435 93 D N 0.721 121.122 120.400 0.002 0.000 2.904 93 D HA -0.173 4.467 4.640 -0.000 0.000 0.231 93 D C -0.236 176.067 176.300 0.005 0.000 1.185 93 D CA 0.598 54.602 54.000 0.005 0.000 0.783 93 D CB -0.637 40.166 40.800 0.004 0.000 0.961 93 D HN 0.136 nan 8.370 nan 0.000 0.409 94 V N 0.021 119.941 119.914 0.009 0.000 2.969 94 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 94 V C -0.018 176.090 176.094 0.023 0.000 1.192 94 V CA 0.095 62.400 62.300 0.009 0.000 0.962 94 V CB 2.311 34.137 31.823 0.004 0.000 1.045 94 V HN 0.330 nan 8.190 nan 0.000 0.428 95 S N 5.505 121.214 115.700 0.017 0.000 2.624 95 S HA 0.664 5.134 4.470 -0.000 0.000 0.263 95 S C -0.726 173.923 174.600 0.082 0.000 1.287 95 S CA -0.149 58.069 58.200 0.031 0.000 0.990 95 S CB 1.150 64.340 63.200 -0.017 0.000 0.950 95 S HN 1.487 nan 8.310 nan 0.000 0.561 96 Y N -0.644 119.617 120.300 -0.065 0.000 2.442 96 Y HA 0.315 4.865 4.550 -0.000 0.000 0.330 96 Y C -0.587 175.322 175.900 0.016 0.000 1.100 96 Y CA -0.703 57.364 58.100 -0.054 0.000 1.034 96 Y CB 1.341 39.796 38.460 -0.008 0.000 1.285 96 Y HN 0.923 nan 8.280 nan 0.000 0.440 97 H N 4.879 123.566 119.070 -0.637 0.000 2.970 97 H HA 0.227 4.783 4.556 -0.000 0.000 0.226 97 H C 0.687 175.576 175.328 -0.730 0.000 1.909 97 H CA -0.056 55.684 56.048 -0.513 0.000 1.388 97 H CB 0.106 29.683 29.762 -0.309 0.000 1.773 97 H HN 0.801 nan 8.280 nan 0.000 0.559 98 G N 0.782 109.304 108.800 -0.464 0.000 2.621 98 G HA2 0.364 4.323 3.960 -0.000 0.000 0.271 98 G HA3 0.364 4.323 3.960 -0.000 0.000 0.271 98 G C 0.077 174.949 174.900 -0.046 0.000 1.236 98 G CA -0.111 44.861 45.100 -0.214 0.000 0.958 98 G HN 0.369 nan 8.290 nan 0.000 0.512 99 V N -3.333 116.605 119.914 0.041 0.000 3.164 99 V HA 0.944 5.064 4.120 -0.000 0.000 0.313 99 V C -0.196 175.959 176.094 0.101 0.000 1.188 99 V CA -0.354 61.989 62.300 0.071 0.000 1.058 99 V CB 1.507 33.369 31.823 0.065 0.000 1.110 99 V HN 1.289 nan 8.190 nan 0.000 0.453 100 S N -0.148 115.601 115.700 0.082 0.000 2.537 100 S HA 0.773 5.242 4.470 -0.000 0.000 0.271 100 S C -1.936 172.689 174.600 0.042 0.000 1.148 100 S CA -0.441 57.841 58.200 0.136 0.000 0.868 100 S CB 1.491 64.780 63.200 0.148 0.000 1.115 100 S HN 0.756 nan 8.310 nan 0.000 0.461 101 F N 4.708 124.696 119.950 0.064 0.000 2.402 101 F HA 0.522 5.049 4.527 -0.000 0.000 0.355 101 F C 0.404 176.182 175.800 -0.036 0.000 1.123 101 F CA -0.546 57.417 58.000 -0.061 0.000 1.021 101 F CB 0.812 39.740 39.000 -0.119 0.000 1.160 101 F HN 0.724 nan 8.300 nan 0.000 0.451 102 Y N -0.439 119.930 120.300 0.115 0.000 3.045 102 Y HA 0.742 5.292 4.550 -0.000 0.000 0.391 102 Y C 0.239 176.180 175.900 0.069 0.000 1.234 102 Y CA -1.953 56.193 58.100 0.077 0.000 1.281 102 Y CB -0.459 38.027 38.460 0.042 0.000 1.401 102 Y HN 0.412 nan 8.280 nan 0.000 0.837 103 S N 0.080 115.944 115.700 0.274 0.000 2.935 103 S HA -0.119 4.350 4.470 -0.000 0.000 0.851 103 S C -1.169 173.520 174.600 0.149 0.000 0.902 103 S CA -0.475 57.827 58.200 0.170 0.000 1.428 103 S CB -1.255 61.805 63.200 -0.233 0.000 1.024 103 S HN 0.587 nan 8.310 nan 0.000 0.334 104 K N 2.391 122.922 120.400 0.218 0.000 2.350 104 K HA 0.606 4.926 4.320 -0.000 0.000 0.279 104 K C 0.784 177.500 176.600 0.194 0.000 1.027 104 K CA -0.098 56.286 56.287 0.163 0.000 0.969 104 K CB 0.422 33.007 32.500 0.141 0.000 0.954 104 K HN 0.657 nan 8.250 nan 0.000 0.474 105 I N -1.448 119.198 120.570 0.127 0.000 3.322 105 I HA 0.724 4.894 4.170 -0.000 0.000 0.313 105 I C -0.694 175.475 176.117 0.088 0.000 1.129 105 I CA -1.041 60.341 61.300 0.137 0.000 0.963 105 I CB 2.112 40.163 38.000 0.084 0.000 1.273 105 I HN 0.816 nan 8.210 nan 0.000 0.473 106 C N 0.235 119.584 119.300 0.081 0.000 3.312 106 C HA 0.892 5.352 4.460 -0.000 0.000 0.332 106 C C -0.110 174.907 174.990 0.044 0.000 1.340 106 C CA -0.115 58.934 59.018 0.051 0.000 1.265 106 C CB 0.893 28.659 27.740 0.043 0.000 1.563 106 C HN 1.288 nan 8.230 nan 0.000 0.471 107 G N 0.800 109.618 108.800 0.030 0.000 2.416 107 G HA2 0.690 4.649 3.960 -0.000 0.000 0.324 107 G HA3 0.690 4.649 3.960 -0.000 0.000 0.324 107 G C -0.813 174.100 174.900 0.021 0.000 1.194 107 G CA -0.399 44.716 45.100 0.026 0.000 0.922 107 G HN 1.860 nan 8.290 nan 0.000 0.467 108 V N 0.709 120.634 119.914 0.017 0.000 2.407 108 V HA 0.761 4.880 4.120 -0.000 0.000 0.291 108 V C 0.099 176.197 176.094 0.008 0.000 1.018 108 V CA -1.086 61.218 62.300 0.006 0.000 0.842 108 V CB 0.849 32.663 31.823 -0.015 0.000 0.996 108 V HN 0.900 nan 8.190 nan 0.000 0.426 109 S N 5.206 120.914 115.700 0.014 0.000 2.472 109 S HA 0.727 5.197 4.470 -0.000 0.000 0.303 109 S C -0.415 174.190 174.600 0.009 0.000 1.099 109 S CA -0.809 57.400 58.200 0.015 0.000 1.077 109 S CB 1.607 64.823 63.200 0.027 0.000 1.031 109 S HN 0.566 nan 8.310 nan 0.000 0.487 110 I N 3.576 124.146 120.570 -0.000 0.000 2.421 110 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 110 I C 0.416 176.533 176.117 -0.001 0.000 1.089 110 I CA -0.603 60.691 61.300 -0.009 0.000 1.354 110 I CB -0.092 37.895 38.000 -0.021 0.000 1.413 110 I HN 0.540 nan 8.210 nan 0.000 0.513 111 V N 8.412 128.327 119.914 0.002 0.000 2.889 111 V HA -0.238 3.882 4.120 -0.000 0.000 0.293 111 V C 1.676 177.741 176.094 -0.049 0.000 1.273 111 V CA 1.076 63.366 62.300 -0.017 0.000 1.365 111 V CB -0.981 30.832 31.823 -0.016 0.000 0.837 111 V HN 0.969 nan 8.190 nan 0.000 0.492 112 R N 2.407 122.849 120.500 -0.096 0.000 1.254 112 R HA -0.356 3.983 4.340 -0.000 0.000 0.021 112 R C 1.802 178.092 176.300 -0.016 0.000 0.960 112 R CA 1.801 57.777 56.100 -0.207 0.000 1.975 112 R CB -1.801 28.349 30.300 -0.250 0.000 0.151 112 R HN 0.941 nan 8.270 nan 0.000 0.730 113 A N -0.062 122.786 122.820 0.046 0.000 1.884 113 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 113 A C 2.178 179.802 177.584 0.068 0.000 1.197 113 A CA 2.864 54.977 52.037 0.127 0.000 0.637 113 A CB -1.259 17.787 19.000 0.076 0.000 0.827 113 A HN 0.773 nan 8.150 nan 0.000 0.450 114 G N -0.715 108.101 108.800 0.027 0.000 2.422 114 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 114 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 114 G C 1.276 176.193 174.900 0.028 0.000 1.140 114 G CA 0.815 45.920 45.100 0.008 0.000 0.775 114 G HN 0.704 nan 8.290 nan 0.000 0.545 115 E N 1.106 121.352 120.200 0.076 0.000 2.331 115 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 115 E C 2.665 179.355 176.600 0.149 0.000 1.008 115 E CA 0.821 57.298 56.400 0.129 0.000 0.843 115 E CB -0.091 29.709 29.700 0.165 0.000 0.761 115 E HN 0.394 nan 8.360 nan 0.000 0.507 116 S N 1.722 117.468 115.700 0.076 0.000 2.359 116 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 116 S C 1.984 176.470 174.600 -0.190 0.000 1.039 116 S CA 1.590 59.627 58.200 -0.271 0.000 1.042 116 S CB -0.188 62.790 63.200 -0.369 0.000 0.915 116 S HN 0.423 nan 8.310 nan 0.000 0.439 117 M N 0.520 120.055 119.600 -0.109 0.000 2.505 117 M HA 0.310 4.790 4.480 -0.000 0.000 0.230 117 M C 1.007 177.293 176.300 -0.024 0.000 1.153 117 M CA 0.418 55.675 55.300 -0.071 0.000 0.997 117 M CB -0.455 32.091 32.600 -0.090 0.000 1.606 117 M HN 0.175 nan 8.290 nan 0.000 0.481 118 E N 2.144 122.348 120.200 0.007 0.000 2.028 118 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 118 E C 2.207 178.819 176.600 0.020 0.000 0.988 118 E CA 1.908 58.322 56.400 0.023 0.000 0.799 118 E CB 0.013 29.744 29.700 0.050 0.000 0.755 118 E HN 0.699 nan 8.360 nan 0.000 0.447 119 S N 0.436 116.156 115.700 0.034 0.000 2.419 119 S HA -0.134 4.335 4.470 -0.000 0.000 0.235 119 S C 2.106 176.709 174.600 0.005 0.000 1.019 119 S CA 1.079 59.297 58.200 0.030 0.000 0.982 119 S CB -0.642 62.589 63.200 0.052 0.000 0.789 119 S HN 0.335 nan 8.310 nan 0.000 0.490 120 G N 0.824 109.619 108.800 -0.007 0.000 2.484 120 G HA2 0.074 4.034 3.960 -0.000 0.000 0.218 120 G HA3 0.074 4.034 3.960 -0.000 0.000 0.218 120 G C 1.274 176.153 174.900 -0.034 0.000 1.130 120 G CA 0.632 45.715 45.100 -0.028 0.000 0.784 120 G HN 0.470 nan 8.290 nan 0.000 0.543 121 L N -0.150 121.058 121.223 -0.025 0.000 2.249 121 L HA 0.345 4.685 4.340 -0.000 0.000 0.207 121 L C 2.514 179.370 176.870 -0.024 0.000 1.090 121 L CA 0.820 55.644 54.840 -0.028 0.000 0.802 121 L CB -0.095 41.953 42.059 -0.018 0.000 0.947 121 L HN 0.000 nan 8.230 nan 0.000 0.453 122 R N -0.745 119.748 120.500 -0.011 0.000 2.323 122 R HA 0.119 4.458 4.340 -0.000 0.000 0.198 122 R C 1.843 178.134 176.300 -0.014 0.000 0.988 122 R CA 0.646 56.741 56.100 -0.008 0.000 1.041 122 R CB -0.088 30.216 30.300 0.006 0.000 0.926 122 R HN 0.434 nan 8.270 nan 0.000 0.476 123 A N 0.571 123.377 122.820 -0.022 0.000 1.935 123 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 123 A C 2.040 179.601 177.584 -0.038 0.000 1.178 123 A CA 1.049 53.069 52.037 -0.028 0.000 0.640 123 A CB 0.079 19.058 19.000 -0.035 0.000 0.825 123 A HN 0.196 nan 8.150 nan 0.000 0.447 124 V N -5.239 114.647 119.914 -0.047 0.000 3.431 124 V HA 0.161 4.281 4.120 -0.000 0.000 0.253 124 V C 0.788 176.844 176.094 -0.062 0.000 1.184 124 V CA 0.174 62.438 62.300 -0.061 0.000 1.104 124 V CB -0.576 31.199 31.823 -0.080 0.000 0.799 124 V HN 0.367 nan 8.190 nan 0.000 0.462 125 C N 3.312 122.581 119.300 -0.051 0.000 2.717 125 C HA 0.543 5.002 4.460 -0.000 0.000 0.306 125 C C 0.902 175.878 174.990 -0.024 0.000 1.225 125 C CA -1.337 57.654 59.018 -0.045 0.000 1.658 125 C CB -1.557 26.154 27.740 -0.049 0.000 1.714 125 C HN 0.530 nan 8.230 nan 0.000 0.463 126 R N 0.766 121.254 120.500 -0.020 0.000 2.655 126 R HA 0.188 4.528 4.340 -0.000 0.000 0.266 126 R C 1.462 177.762 176.300 -0.000 0.000 0.981 126 R CA 1.087 57.182 56.100 -0.008 0.000 1.098 126 R CB 0.041 30.337 30.300 -0.006 0.000 0.928 126 R HN 0.880 nan 8.270 nan 0.000 0.425 127 G N 0.960 109.763 108.800 0.005 0.000 2.453 127 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.313 127 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.313 127 G C 0.328 175.235 174.900 0.012 0.000 0.948 127 G CA 0.642 45.749 45.100 0.010 0.000 0.846 127 G HN 0.503 nan 8.290 nan 0.000 0.512 128 V N -0.360 119.560 119.914 0.009 0.000 2.843 128 V HA 0.342 4.461 4.120 -0.000 0.000 0.305 128 V C 1.200 177.305 176.094 0.018 0.000 1.065 128 V CA -0.516 61.791 62.300 0.012 0.000 1.116 128 V CB 0.504 32.330 31.823 0.004 0.000 0.968 128 V HN 0.484 nan 8.190 nan 0.000 0.487 129 R N 6.104 126.617 120.500 0.022 0.000 2.442 129 R HA 0.388 4.728 4.340 -0.000 0.000 0.291 129 R C -0.583 175.732 176.300 0.024 0.000 1.069 129 R CA -0.328 55.786 56.100 0.024 0.000 1.022 129 R CB 0.501 30.816 30.300 0.025 0.000 0.976 129 R HN 0.547 nan 8.270 nan 0.000 0.443 130 I N 2.001 122.587 120.570 0.027 0.000 2.404 130 I HA 0.344 4.513 4.170 -0.000 0.000 0.293 130 I C 0.728 176.863 176.117 0.030 0.000 0.992 130 I CA -0.323 60.994 61.300 0.029 0.000 1.149 130 I CB 1.567 39.589 38.000 0.036 0.000 1.315 130 I HN 0.681 nan 8.210 nan 0.000 0.446 131 G N 5.494 114.309 108.800 0.025 0.000 2.448 131 G HA2 0.679 4.639 3.960 -0.000 0.000 0.324 131 G HA3 0.679 4.639 3.960 -0.000 0.000 0.324 131 G C -0.856 174.062 174.900 0.031 0.000 1.203 131 G CA -0.562 44.550 45.100 0.019 0.000 0.954 131 G HN 0.518 nan 8.290 nan 0.000 0.480 132 K N 0.881 121.308 120.400 0.046 0.000 2.316 132 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 132 K C -1.089 175.548 176.600 0.061 0.000 0.934 132 K CA -0.782 55.550 56.287 0.076 0.000 0.802 132 K CB 2.547 35.139 32.500 0.153 0.000 1.171 132 K HN 0.188 nan 8.250 nan 0.000 0.426 133 I N 3.630 124.228 120.570 0.047 0.000 2.500 133 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 133 I C -1.155 174.985 176.117 0.037 0.000 1.063 133 I CA -0.739 60.576 61.300 0.026 0.000 1.062 133 I CB 1.431 39.418 38.000 -0.022 0.000 1.223 133 I HN 0.482 nan 8.210 nan 0.000 0.435 134 L N 7.789 129.053 121.223 0.069 0.000 2.288 134 L HA 0.430 4.770 4.340 -0.000 0.000 0.283 134 L C -0.347 176.534 176.870 0.018 0.000 1.072 134 L CA 0.033 54.902 54.840 0.048 0.000 0.862 134 L CB 0.045 42.152 42.059 0.080 0.000 1.245 134 L HN 0.243 nan 8.230 nan 0.000 0.432 135 I N 4.298 124.865 120.570 -0.005 0.000 2.281 135 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 135 I C 0.073 176.180 176.117 -0.017 0.000 1.085 135 I CA -0.173 61.117 61.300 -0.018 0.000 1.257 135 I CB 0.841 38.821 38.000 -0.034 0.000 1.430 135 I HN 0.614 nan 8.210 nan 0.000 0.489 136 Q N 6.443 126.236 119.800 -0.012 0.000 2.316 136 Q HA 0.441 4.781 4.340 -0.000 0.000 0.264 136 Q C -0.771 175.219 176.000 -0.017 0.000 0.987 136 Q CA -0.501 55.295 55.803 -0.012 0.000 0.852 136 Q CB 1.611 30.346 28.738 -0.004 0.000 1.287 136 Q HN 0.432 nan 8.270 nan 0.000 0.448 137 R N 2.556 123.044 120.500 -0.020 0.000 2.474 137 R HA 0.368 4.708 4.340 -0.000 0.000 0.295 137 R C -0.427 175.865 176.300 -0.014 0.000 0.980 137 R CA -0.626 55.459 56.100 -0.025 0.000 0.934 137 R CB 1.008 31.285 30.300 -0.040 0.000 1.101 137 R HN 0.812 nan 8.270 nan 0.000 0.469 144 P HA 0.022 nan 4.420 nan 0.000 0.266 144 P C -0.481 176.802 177.300 -0.028 0.000 1.180 144 P CA 0.260 63.337 63.100 -0.038 0.000 0.765 144 P CB 0.508 32.181 31.700 -0.045 0.000 0.806 145 K N 1.386 121.773 120.400 -0.023 0.000 2.350 145 K HA 0.532 4.852 4.320 -0.000 0.000 0.241 145 K C -0.720 175.871 176.600 -0.015 0.000 0.994 145 K CA -1.034 55.242 56.287 -0.017 0.000 0.839 145 K CB 1.742 34.235 32.500 -0.012 0.000 1.244 145 K HN 0.235 nan 8.250 nan 0.000 0.443 146 L N 2.339 123.554 121.223 -0.013 0.000 2.325 146 L HA 0.304 4.644 4.340 -0.000 0.000 0.279 146 L C 0.449 177.321 176.870 0.005 0.000 1.054 146 L CA 0.049 54.882 54.840 -0.011 0.000 0.804 146 L CB 0.676 42.722 42.059 -0.022 0.000 1.200 146 L HN 0.569 nan 8.230 nan 0.000 0.436 147 I N 2.600 123.185 120.570 0.026 0.000 4.021 147 I HA 0.192 4.362 4.170 -0.000 0.000 0.245 147 I C -0.400 175.780 176.117 0.104 0.000 1.093 147 I CA 0.275 61.608 61.300 0.055 0.000 1.702 147 I CB -0.620 37.416 38.000 0.060 0.000 1.597 147 I HN 0.528 nan 8.210 nan 0.000 0.443 148 Y N 2.471 122.758 120.300 -0.023 0.000 2.587 148 Y HA 0.564 5.113 4.550 -0.000 0.000 0.337 148 Y C -1.075 174.811 175.900 -0.023 0.000 1.065 148 Y CA -0.818 57.270 58.100 -0.020 0.000 1.126 148 Y CB 1.572 40.020 38.460 -0.019 0.000 1.279 148 Y HN 0.360 nan 8.280 nan 0.000 0.489 149 E N 2.524 122.290 120.200 -0.722 0.000 2.748 149 E HA 0.342 4.691 4.350 -0.000 0.000 0.320 149 E C -2.365 173.901 176.600 -0.557 0.000 0.996 149 E CA -1.110 55.027 56.400 -0.438 0.000 0.835 149 E CB 1.142 30.727 29.700 -0.192 0.000 1.265 149 E HN 0.319 nan 8.360 nan 0.000 0.420 150 K N 3.787 124.008 120.400 -0.298 0.000 2.545 150 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 150 K C -1.020 175.541 176.600 -0.066 0.000 0.948 150 K CA -0.476 55.708 56.287 -0.173 0.000 0.827 150 K CB 1.548 34.006 32.500 -0.070 0.000 1.128 150 K HN 0.652 nan 8.250 nan 0.000 0.429 151 L N 2.431 123.614 121.223 -0.067 0.000 2.333 151 L HA 0.562 4.902 4.340 -0.000 0.000 0.263 151 L C -2.156 174.698 176.870 -0.028 0.000 1.014 151 L CA -2.399 52.417 54.840 -0.040 0.000 0.820 151 L CB 1.673 43.701 42.059 -0.051 0.000 1.352 151 L HN 0.264 nan 8.230 nan 0.000 0.421 152 P HA 0.068 nan 4.420 nan 0.000 0.265 152 P C 0.208 177.500 177.300 -0.013 0.000 1.193 152 P CA -0.080 63.017 63.100 -0.006 0.000 0.765 152 P CB 0.894 32.597 31.700 0.005 0.000 0.823 153 A N 2.903 125.716 122.820 -0.011 0.000 2.125 153 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 153 A C 0.920 178.497 177.584 -0.013 0.000 1.156 153 A CA 1.655 53.683 52.037 -0.015 0.000 0.671 153 A CB -0.841 18.153 19.000 -0.011 0.000 0.794 153 A HN 0.676 nan 8.150 nan 0.000 0.459 154 D N -1.462 118.935 120.400 -0.005 0.000 2.593 154 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 154 D C 1.017 177.315 176.300 -0.003 0.000 1.257 154 D CA -0.547 53.451 54.000 -0.002 0.000 0.828 154 D CB -0.213 40.593 40.800 0.010 0.000 1.049 154 D HN 0.179 nan 8.370 nan 0.000 0.490 155 I N 2.150 122.713 120.570 -0.012 0.000 2.248 155 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 155 I C 2.035 178.134 176.117 -0.030 0.000 1.107 155 I CA 1.428 62.718 61.300 -0.017 0.000 1.373 155 I CB -0.075 37.907 38.000 -0.030 0.000 1.055 155 I HN 0.143 nan 8.210 nan 0.000 0.418 156 R N 0.962 121.439 120.500 -0.039 0.000 2.120 156 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 156 R C 1.464 177.732 176.300 -0.053 0.000 1.123 156 R CA 1.174 57.240 56.100 -0.056 0.000 0.975 156 R CB -1.223 29.046 30.300 -0.051 0.000 0.866 156 R HN 0.417 nan 8.270 nan 0.000 0.446 157 E N 1.367 121.554 120.200 -0.022 0.000 2.285 157 E HA -0.016 4.333 4.350 -0.000 0.000 0.194 157 E C 0.604 177.220 176.600 0.027 0.000 0.997 157 E CA 0.439 56.839 56.400 0.000 0.000 0.845 157 E CB 0.159 29.871 29.700 0.020 0.000 0.782 157 E HN 0.491 nan 8.360 nan 0.000 0.491 158 R N -0.544 119.974 120.500 0.031 0.000 2.797 158 R HA 0.371 4.710 4.340 -0.000 0.000 0.251 158 R C -0.519 175.822 176.300 0.068 0.000 1.107 158 R CA -0.746 55.418 56.100 0.108 0.000 1.084 158 R CB 0.153 30.527 30.300 0.124 0.000 1.205 158 R HN -0.198 nan 8.270 nan 0.000 0.515 159 W N 0.763 122.069 121.300 0.011 0.000 2.316 159 W HA 0.371 5.030 4.660 -0.001 0.000 0.321 159 W C -0.187 176.331 176.519 -0.003 0.000 1.203 159 W CA -0.268 57.080 57.345 0.006 0.000 1.214 159 W CB 1.440 30.908 29.460 0.014 0.000 1.169 159 W HN 0.307 nan 8.180 nan 0.000 0.561 160 V N 2.645 122.677 119.914 0.198 0.000 2.459 160 V HA 0.503 4.622 4.120 -0.000 0.000 0.295 160 V C -0.126 176.039 176.094 0.118 0.000 1.029 160 V CA -1.380 60.986 62.300 0.111 0.000 0.874 160 V CB 1.390 33.224 31.823 0.019 0.000 0.985 160 V HN 0.375 nan 8.190 nan 0.000 0.438 161 M N 5.100 124.754 119.600 0.090 0.000 2.063 161 M HA 0.409 4.889 4.480 -0.000 0.000 0.348 161 M C -0.819 175.521 176.300 0.065 0.000 1.180 161 M CA -0.511 54.837 55.300 0.081 0.000 1.059 161 M CB 1.007 33.638 32.600 0.052 0.000 1.544 161 M HN 0.656 nan 8.290 nan 0.000 0.447 162 L N 5.873 127.150 121.223 0.091 0.000 2.295 162 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 162 L C -1.014 175.957 176.870 0.169 0.000 1.079 162 L CA -0.208 54.676 54.840 0.073 0.000 0.830 162 L CB 0.271 42.324 42.059 -0.010 0.000 1.200 162 L HN 0.419 nan 8.230 nan 0.000 0.438 163 L N 5.294 126.572 121.223 0.091 0.000 2.255 163 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 163 L C -0.521 176.402 176.870 0.089 0.000 1.046 163 L CA -0.041 54.849 54.840 0.083 0.000 0.816 163 L CB 0.790 42.862 42.059 0.023 0.000 1.197 163 L HN 0.499 nan 8.230 nan 0.000 0.427 164 D N 4.533 125.029 120.400 0.159 0.000 2.470 164 D HA 0.329 4.969 4.640 -0.000 0.000 0.233 164 D C -2.091 174.220 176.300 0.019 0.000 1.372 164 D CA -1.288 52.789 54.000 0.128 0.000 0.994 164 D CB 2.494 43.441 40.800 0.244 0.000 1.377 164 D HN 0.084 nan 8.370 nan 0.000 0.586 165 P HA -0.090 nan 4.420 nan 0.000 0.215 165 P C 0.214 177.361 177.300 -0.255 0.000 1.157 165 P CA 1.166 64.022 63.100 -0.406 0.000 0.874 165 P CB 0.314 31.472 31.700 -0.903 0.000 0.790 166 M N -1.855 117.678 119.600 -0.112 0.000 2.383 166 M HA 0.338 4.818 4.480 -0.000 0.000 0.325 166 M C -1.262 175.064 176.300 0.044 0.000 1.092 166 M CA -0.655 54.628 55.300 -0.028 0.000 0.961 166 M CB 2.195 34.805 32.600 0.017 0.000 1.672 166 M HN -0.231 nan 8.290 nan 0.000 0.438 167 C N 4.358 123.689 119.300 0.051 0.000 2.317 167 C HA 0.780 5.240 4.460 -0.000 0.000 0.306 167 C C 0.975 176.006 174.990 0.070 0.000 1.087 167 C CA -0.202 58.885 59.018 0.115 0.000 1.529 167 C CB -1.127 26.713 27.740 0.166 0.000 1.880 167 C HN 1.017 nan 8.230 nan 0.000 0.417 168 A N 3.200 126.050 122.820 0.050 0.000 1.878 168 A HA 0.066 4.385 4.320 -0.000 0.000 0.215 168 A C 2.194 179.826 177.584 0.080 0.000 1.310 168 A CA 1.731 53.801 52.037 0.055 0.000 0.612 168 A CB -0.899 18.117 19.000 0.027 0.000 0.989 168 A HN 0.755 nan 8.150 nan 0.000 0.472 169 T N -3.446 111.146 114.554 0.064 0.000 3.040 169 T HA 0.386 4.736 4.350 -0.000 0.000 0.252 169 T C 0.875 175.592 174.700 0.028 0.000 1.064 169 T CA 1.499 63.634 62.100 0.059 0.000 1.110 169 T CB -0.055 68.817 68.868 0.007 0.000 0.921 169 T HN 1.961 nan 8.240 nan 0.000 0.480 170 A N -0.615 122.217 122.820 0.021 0.000 3.157 170 A HA -0.041 4.278 4.320 -0.000 0.000 0.237 170 A C 1.606 179.169 177.584 -0.034 0.000 1.330 170 A CA 1.360 53.402 52.037 0.008 0.000 0.992 170 A CB -2.381 16.634 19.000 0.026 0.000 1.131 170 A HN 0.875 nan 8.150 nan 0.000 0.781 171 G N -0.044 108.729 108.800 -0.046 0.000 2.411 171 G HA2 0.130 4.090 3.960 -0.000 0.000 0.213 171 G HA3 0.130 4.090 3.960 -0.000 0.000 0.213 171 G C 1.773 176.636 174.900 -0.061 0.000 1.166 171 G CA 1.544 46.608 45.100 -0.060 0.000 0.802 171 G HN 1.670 nan 8.290 nan 0.000 0.533 172 S N -0.093 115.567 115.700 -0.066 0.000 2.425 172 S HA 0.020 4.489 4.470 -0.000 0.000 0.225 172 S C 2.244 176.784 174.600 -0.101 0.000 1.024 172 S CA 1.029 59.187 58.200 -0.069 0.000 0.951 172 S CB -0.097 63.068 63.200 -0.059 0.000 0.796 172 S HN 0.128 nan 8.310 nan 0.000 0.498 173 V N 1.131 120.960 119.914 -0.141 0.000 2.453 173 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 173 V C 2.345 178.316 176.094 -0.206 0.000 1.048 173 V CA 1.741 63.875 62.300 -0.277 0.000 1.049 173 V CB -0.814 30.712 31.823 -0.496 0.000 0.672 173 V HN 0.757 nan 8.190 nan 0.000 0.457 174 C N -0.041 119.209 119.300 -0.083 0.000 2.456 174 C HA 0.031 4.491 4.460 -0.000 0.000 0.279 174 C C 2.521 177.567 174.990 0.094 0.000 1.427 174 C CA 0.696 59.769 59.018 0.090 0.000 1.778 174 C CB -0.942 26.822 27.740 0.039 0.000 1.842 174 C HN 0.472 nan 8.230 nan 0.000 0.531 175 K N 0.934 121.325 120.400 -0.014 0.000 2.323 175 K HA 0.157 4.476 4.320 -0.000 0.000 0.197 175 K C 2.006 178.567 176.600 -0.065 0.000 1.043 175 K CA 0.995 57.269 56.287 -0.021 0.000 0.997 175 K CB -0.137 32.341 32.500 -0.036 0.000 0.807 175 K HN 0.413 nan 8.250 nan 0.000 0.497 176 A N 1.188 123.941 122.820 -0.111 0.000 1.872 176 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 176 A C 2.140 179.605 177.584 -0.199 0.000 1.187 176 A CA 0.878 52.828 52.037 -0.145 0.000 0.614 176 A CB -0.451 18.445 19.000 -0.173 0.000 0.826 176 A HN 0.218 nan 8.150 nan 0.000 0.442 177 I N -0.348 120.053 120.570 -0.282 0.000 2.361 177 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 177 I C 2.546 178.374 176.117 -0.483 0.000 1.133 177 I CA 1.564 62.586 61.300 -0.464 0.000 1.413 177 I CB -0.324 37.227 38.000 -0.748 0.000 1.073 177 I HN 0.535 nan 8.210 nan 0.000 0.424 178 E N 0.825 120.858 120.200 -0.278 0.000 2.047 178 E HA -0.213 4.136 4.350 -0.000 0.000 0.191 178 E C 2.345 178.876 176.600 -0.115 0.000 0.987 178 E CA 1.303 57.631 56.400 -0.119 0.000 0.799 178 E CB 0.094 29.832 29.700 0.065 0.000 0.752 178 E HN 0.291 nan 8.360 nan 0.000 0.449 179 V N 1.129 120.980 119.914 -0.105 0.000 2.515 179 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 179 V C 2.193 178.222 176.094 -0.108 0.000 1.058 179 V CA 1.201 63.447 62.300 -0.090 0.000 1.064 179 V CB -0.226 31.551 31.823 -0.078 0.000 0.675 179 V HN 0.282 nan 8.190 nan 0.000 0.461 180 L N -0.863 120.274 121.223 -0.144 0.000 2.056 180 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 180 L C 2.442 179.224 176.870 -0.148 0.000 1.078 180 L CA 1.585 56.338 54.840 -0.146 0.000 0.749 180 L CB -0.407 41.548 42.059 -0.174 0.000 0.901 180 L HN 0.310 nan 8.230 nan 0.000 0.433 181 L N -0.495 120.619 121.223 -0.182 0.000 2.141 181 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 181 L C 2.730 179.539 176.870 -0.102 0.000 1.094 181 L CA 0.965 55.711 54.840 -0.158 0.000 0.763 181 L CB -0.448 41.497 42.059 -0.191 0.000 0.908 181 L HN 0.280 nan 8.230 nan 0.000 0.437 182 R N 0.575 121.022 120.500 -0.088 0.000 2.189 182 R HA -0.087 4.252 4.340 -0.000 0.000 0.218 182 R C 1.871 178.135 176.300 -0.061 0.000 1.074 182 R CA 0.841 56.904 56.100 -0.061 0.000 0.991 182 R CB 0.060 30.329 30.300 -0.052 0.000 0.883 182 R HN 0.359 nan 8.270 nan 0.000 0.457 183 L N -0.986 120.194 121.223 -0.072 0.000 2.592 183 L HA 0.255 4.595 4.340 -0.000 0.000 0.227 183 L C 1.313 178.144 176.870 -0.065 0.000 1.127 183 L CA 0.495 55.296 54.840 -0.065 0.000 0.884 183 L CB 0.725 42.742 42.059 -0.070 0.000 1.065 183 L HN 0.571 nan 8.230 nan 0.000 0.457 184 G N -0.417 108.340 108.800 -0.073 0.000 2.905 184 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.199 184 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.199 184 G C 0.260 175.104 174.900 -0.094 0.000 1.370 184 G CA -0.074 44.982 45.100 -0.073 0.000 0.966 184 G HN -0.019 nan 8.290 nan 0.000 0.522 185 V N 3.271 123.122 119.914 -0.105 0.000 2.923 185 V HA 0.214 4.334 4.120 -0.000 0.000 0.286 185 V C 0.189 176.188 176.094 -0.158 0.000 1.376 185 V CA 0.772 62.991 62.300 -0.134 0.000 1.423 185 V CB 0.479 32.221 31.823 -0.136 0.000 0.865 185 V HN 0.458 nan 8.190 nan 0.000 0.514 186 K N 5.869 126.152 120.400 -0.195 0.000 2.276 186 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 186 K C 1.001 177.473 176.600 -0.212 0.000 1.044 186 K CA 0.091 56.261 56.287 -0.195 0.000 0.944 186 K CB 1.156 33.524 32.500 -0.220 0.000 1.012 186 K HN 0.867 nan 8.250 nan 0.000 0.472 187 E N 2.798 122.898 120.200 -0.168 0.000 2.097 187 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 187 E C 1.049 177.571 176.600 -0.130 0.000 1.000 187 E CA 1.675 57.981 56.400 -0.157 0.000 0.804 187 E CB 0.338 29.976 29.700 -0.102 0.000 0.740 187 E HN 0.633 nan 8.360 nan 0.000 0.454 188 E N -0.011 120.113 120.200 -0.128 0.000 2.409 188 E HA -0.186 4.163 4.350 -0.000 0.000 0.198 188 E C 1.401 177.871 176.600 -0.218 0.000 1.024 188 E CA 0.673 57.011 56.400 -0.104 0.000 0.861 188 E CB -0.114 29.533 29.700 -0.088 0.000 0.788 188 E HN 0.190 nan 8.360 nan 0.000 0.521 189 R N 0.606 120.879 120.500 -0.377 0.000 2.466 189 R HA 0.361 4.701 4.340 -0.000 0.000 0.279 189 R C 0.093 176.273 176.300 -0.201 0.000 0.976 189 R CA -0.144 55.561 56.100 -0.659 0.000 1.081 189 R CB 0.400 30.060 30.300 -1.066 0.000 1.215 189 R HN 0.160 nan 8.270 nan 0.000 0.546 190 I N 1.335 121.859 120.570 -0.076 0.000 2.392 190 I HA 0.312 4.481 4.170 -0.000 0.000 0.295 190 I C -0.133 176.048 176.117 0.106 0.000 0.985 190 I CA -0.679 60.621 61.300 0.000 0.000 1.221 190 I CB 1.869 39.814 38.000 -0.091 0.000 1.366 190 I HN -0.091 nan 8.210 nan 0.000 0.467 191 I N 6.652 127.314 120.570 0.152 0.000 2.495 191 I HA 0.221 4.391 4.170 -0.000 0.000 0.277 191 I C -0.402 175.841 176.117 0.210 0.000 1.045 191 I CA -0.339 61.074 61.300 0.189 0.000 1.135 191 I CB 1.062 39.177 38.000 0.191 0.000 1.241 191 I HN 0.471 nan 8.210 nan 0.000 0.469 192 F N 7.341 127.301 119.950 0.016 0.000 2.487 192 F HA 0.281 4.808 4.527 -0.001 0.000 0.364 192 F C -0.126 175.674 175.800 -0.001 0.000 1.126 192 F CA -0.677 57.316 58.000 -0.010 0.000 1.135 192 F CB 0.609 39.592 39.000 -0.028 0.000 1.127 192 F HN 0.086 nan 8.300 nan 0.000 0.559 193 V N 7.349 127.368 119.914 0.175 0.000 2.334 193 V HA 0.201 4.320 4.120 -0.000 0.000 0.267 193 V C -0.045 175.923 176.094 -0.210 0.000 1.040 193 V CA -0.492 61.773 62.300 -0.058 0.000 0.866 193 V CB 0.861 32.681 31.823 -0.006 0.000 1.019 193 V HN 0.777 nan 8.190 nan 0.000 0.468 194 N N 4.391 122.840 118.700 -0.417 0.000 2.405 194 N HA 0.507 5.246 4.740 -0.000 0.000 0.285 194 N C 0.264 175.599 175.510 -0.292 0.000 1.262 194 N CA -0.643 52.146 53.050 -0.434 0.000 0.773 194 N CB 2.630 40.612 38.487 -0.841 0.000 1.490 194 N HN 0.339 nan 8.380 nan 0.000 0.486 195 I N 0.243 120.662 120.570 -0.251 0.000 2.726 195 I HA 0.217 4.387 4.170 -0.000 0.000 0.243 195 I C 0.599 176.643 176.117 -0.122 0.000 1.082 195 I CA 0.301 61.494 61.300 -0.179 0.000 1.447 195 I CB 0.199 38.078 38.000 -0.203 0.000 1.250 195 I HN 0.252 nan 8.210 nan 0.000 0.453 196 L N 1.228 122.389 121.223 -0.104 0.000 2.346 196 L HA 0.743 5.083 4.340 -0.000 0.000 0.276 196 L C -0.945 175.898 176.870 -0.046 0.000 1.006 196 L CA -0.512 54.303 54.840 -0.040 0.000 0.817 196 L CB 1.945 44.022 42.059 0.030 0.000 1.272 196 L HN 0.165 nan 8.230 nan 0.000 0.421 197 A N 3.095 125.898 122.820 -0.030 0.000 2.549 197 A HA 0.848 5.168 4.320 -0.000 0.000 0.297 197 A C -1.098 176.495 177.584 0.014 0.000 1.061 197 A CA -0.415 51.615 52.037 -0.011 0.000 0.690 197 A CB 1.770 20.743 19.000 -0.045 0.000 1.287 197 A HN 0.748 nan 8.150 nan 0.000 0.402 198 A N 2.355 125.196 122.820 0.034 0.000 2.306 198 A HA 0.746 5.065 4.320 -0.000 0.000 0.314 198 A C -1.899 175.707 177.584 0.037 0.000 1.164 198 A CA -1.760 50.302 52.037 0.042 0.000 0.822 198 A CB 0.362 19.397 19.000 0.058 0.000 1.130 198 A HN 0.473 nan 8.150 nan 0.000 0.496 199 P HA -0.267 nan 4.420 nan 0.000 0.216 199 P C 1.416 178.749 177.300 0.054 0.000 1.150 199 P CA 2.056 65.183 63.100 0.046 0.000 0.843 199 P CB 0.134 31.872 31.700 0.062 0.000 0.787 200 Q N -1.294 118.544 119.800 0.063 0.000 2.172 200 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 200 Q C 2.182 178.219 176.000 0.061 0.000 0.964 200 Q CA 1.729 57.575 55.803 0.071 0.000 0.855 200 Q CB -1.471 27.314 28.738 0.078 0.000 0.918 200 Q HN 0.121 nan 8.270 nan 0.000 0.444 201 G N 2.143 110.977 108.800 0.058 0.000 2.394 201 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 201 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 201 G C 1.538 176.472 174.900 0.057 0.000 1.165 201 G CA 0.889 46.026 45.100 0.061 0.000 0.784 201 G HN 0.554 nan 8.290 nan 0.000 0.535 202 I N 0.182 120.765 120.570 0.021 0.000 2.546 202 I HA 0.068 4.238 4.170 -0.000 0.000 0.255 202 I C 2.288 178.319 176.117 -0.143 0.000 1.163 202 I CA 1.976 63.269 61.300 -0.011 0.000 1.457 202 I CB -0.228 37.699 38.000 -0.122 0.000 1.092 202 I HN 0.416 nan 8.210 nan 0.000 0.434 203 E N 0.416 120.529 120.200 -0.144 0.000 2.442 203 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 203 E C 2.103 178.771 176.600 0.113 0.000 1.030 203 E CA -0.087 56.287 56.400 -0.043 0.000 0.869 203 E CB -0.279 29.562 29.700 0.235 0.000 0.857 203 E HN 0.449 nan 8.360 nan 0.000 0.505 204 R N 1.167 121.702 120.500 0.058 0.000 2.075 204 R HA 0.003 4.342 4.340 -0.000 0.000 0.220 204 R C 2.335 178.626 176.300 -0.014 0.000 1.118 204 R CA 1.104 57.223 56.100 0.031 0.000 0.986 204 R CB -0.510 29.798 30.300 0.013 0.000 0.884 204 R HN 0.257 nan 8.270 nan 0.000 0.439 205 V N 0.645 120.546 119.914 -0.022 0.000 2.392 205 V HA -0.208 3.911 4.120 -0.000 0.000 0.249 205 V C 1.611 177.589 176.094 -0.194 0.000 1.059 205 V CA 1.756 63.996 62.300 -0.099 0.000 1.051 205 V CB -0.461 31.309 31.823 -0.088 0.000 0.658 205 V HN 0.244 nan 8.190 nan 0.000 0.455 206 F N 0.083 120.024 119.950 -0.014 0.000 2.780 206 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 206 F C 2.246 178.115 175.800 0.115 0.000 1.146 206 F CA 1.407 59.445 58.000 0.064 0.000 1.428 206 F CB -0.011 39.006 39.000 0.028 0.000 1.115 206 F HN 0.154 nan 8.300 nan 0.000 0.583 207 K N 0.223 120.719 120.400 0.160 0.000 2.168 207 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 207 K C 2.003 178.576 176.600 -0.045 0.000 1.049 207 K CA 0.835 57.182 56.287 0.101 0.000 0.974 207 K CB 0.070 32.619 32.500 0.081 0.000 0.792 207 K HN 0.017 nan 8.250 nan 0.000 0.463 208 E N 0.099 120.187 120.200 -0.187 0.000 2.015 208 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 208 E C -0.368 175.884 176.600 -0.580 0.000 0.991 208 E CA 1.466 57.568 56.400 -0.496 0.000 0.802 208 E CB 0.084 29.341 29.700 -0.739 0.000 0.759 208 E HN 0.363 nan 8.360 nan 0.000 0.447 209 Y N 0.603 120.851 120.300 -0.087 0.000 2.705 209 Y HA 0.356 4.906 4.550 -0.000 0.000 0.355 209 Y C -2.130 173.702 175.900 -0.114 0.000 1.039 209 Y CA -2.658 55.380 58.100 -0.105 0.000 1.233 209 Y CB 1.157 39.525 38.460 -0.155 0.000 1.103 209 Y HN 0.103 nan 8.280 nan 0.000 0.624 210 P HA 0.013 nan 4.420 nan 0.000 0.306 210 P C -0.081 177.311 177.300 0.152 0.000 1.301 210 P CA 0.120 63.343 63.100 0.205 0.000 0.744 210 P CB 0.976 32.809 31.700 0.221 0.000 1.400 211 K N -3.415 117.109 120.400 0.206 0.000 3.495 211 K HA -0.173 4.147 4.320 -0.000 0.000 0.315 211 K C 0.626 177.296 176.600 0.116 0.000 1.301 211 K CA 1.201 57.575 56.287 0.144 0.000 0.985 211 K CB -2.140 30.408 32.500 0.081 0.000 1.244 211 K HN 0.448 nan 8.250 nan 0.000 0.433 212 V N -1.184 118.781 119.914 0.084 0.000 2.973 212 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 212 V C 0.155 176.363 176.094 0.189 0.000 1.066 212 V CA -0.893 61.428 62.300 0.036 0.000 1.021 212 V CB 1.877 33.628 31.823 -0.121 0.000 1.076 212 V HN 0.140 nan 8.190 nan 0.000 0.462 213 R N 2.143 122.763 120.500 0.200 0.000 2.460 213 R HA 0.725 5.064 4.340 -0.000 0.000 0.303 213 R C -0.745 175.734 176.300 0.298 0.000 0.968 213 R CA -0.663 55.605 56.100 0.280 0.000 0.889 213 R CB 1.471 31.911 30.300 0.233 0.000 1.123 213 R HN 1.017 nan 8.270 nan 0.000 0.455 214 M N 4.353 124.159 119.600 0.342 0.000 2.326 214 M HA 0.486 4.965 4.480 -0.000 0.000 0.306 214 M C -1.595 174.747 176.300 0.070 0.000 1.054 214 M CA -0.887 54.552 55.300 0.232 0.000 0.922 214 M CB 1.874 34.699 32.600 0.374 0.000 1.632 214 M HN 0.350 nan 8.290 nan 0.000 0.436 215 V N 3.295 123.179 119.914 -0.050 0.000 2.443 215 V HA 0.612 4.732 4.120 -0.000 0.000 0.293 215 V C -0.343 175.657 176.094 -0.158 0.000 1.021 215 V CA -0.485 61.774 62.300 -0.069 0.000 0.848 215 V CB 1.692 33.493 31.823 -0.035 0.000 0.998 215 V HN 0.924 nan 8.190 nan 0.000 0.424 216 T N 2.799 117.272 114.554 -0.134 0.000 2.887 216 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 216 T C 0.801 175.445 174.700 -0.094 0.000 1.087 216 T CA 0.410 62.417 62.100 -0.154 0.000 1.009 216 T CB 2.195 70.957 68.868 -0.177 0.000 1.203 216 T HN 0.697 nan 8.240 nan 0.000 0.518 217 A N 1.220 123.989 122.820 -0.086 0.000 2.095 217 A HA 0.800 5.120 4.320 -0.000 0.000 0.212 217 A C 0.904 178.468 177.584 -0.035 0.000 1.162 217 A CA 0.774 52.780 52.037 -0.052 0.000 0.753 217 A CB -0.242 18.731 19.000 -0.044 0.000 0.840 217 A HN 1.492 nan 8.150 nan 0.000 0.468 218 A N -1.493 121.304 122.820 -0.039 0.000 2.594 218 A HA 0.527 4.847 4.320 -0.000 0.000 0.296 218 A C -1.353 176.220 177.584 -0.019 0.000 1.056 218 A CA 0.108 52.133 52.037 -0.019 0.000 0.693 218 A CB 0.598 19.597 19.000 -0.001 0.000 1.278 218 A HN 1.206 nan 8.150 nan 0.000 0.408 219 V N 2.060 121.971 119.914 -0.006 0.000 2.487 219 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 219 V C -1.042 175.063 176.094 0.017 0.000 1.028 219 V CA -0.460 61.841 62.300 0.002 0.000 0.860 219 V CB 1.471 33.294 31.823 0.000 0.000 0.991 219 V HN 0.943 nan 8.190 nan 0.000 0.427 220 D N 4.260 124.676 120.400 0.026 0.000 2.529 220 D HA 0.428 5.068 4.640 -0.000 0.000 0.273 220 D C 1.355 177.677 176.300 0.036 0.000 1.197 220 D CA -0.495 53.526 54.000 0.035 0.000 1.070 220 D CB 1.063 41.891 40.800 0.046 0.000 1.134 220 D HN 0.357 nan 8.370 nan 0.000 0.590 221 I N -0.394 120.199 120.570 0.037 0.000 2.090 221 I HA -0.116 4.053 4.170 -0.000 0.000 0.236 221 I C 1.435 177.575 176.117 0.038 0.000 1.064 221 I CA 1.338 62.659 61.300 0.035 0.000 1.324 221 I CB -1.026 36.993 38.000 0.031 0.000 1.044 221 I HN 0.552 nan 8.210 nan 0.000 0.399 222 C N -2.109 117.216 119.300 0.041 0.000 3.227 222 C HA 0.531 4.990 4.460 -0.000 0.000 0.370 222 C C -0.440 174.579 174.990 0.048 0.000 2.154 222 C CA -1.382 57.661 59.018 0.042 0.000 1.130 222 C CB 1.158 28.917 27.740 0.032 0.000 2.494 222 C HN 0.168 nan 8.230 nan 0.000 0.413 223 L N 1.580 122.825 121.223 0.037 0.000 2.352 223 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 223 L C 0.088 176.956 176.870 -0.003 0.000 1.034 223 L CA -0.191 54.668 54.840 0.032 0.000 0.806 223 L CB 1.413 43.485 42.059 0.022 0.000 1.244 223 L HN 0.827 nan 8.230 nan 0.000 0.447 224 N N -0.756 117.947 118.700 0.005 0.000 2.364 224 N HA 0.027 4.767 4.740 -0.000 0.000 0.264 224 N C 1.035 176.477 175.510 -0.113 0.000 1.263 224 N CA 0.385 53.426 53.050 -0.014 0.000 0.959 224 N CB 1.007 39.530 38.487 0.059 0.000 1.204 224 N HN 0.587 nan 8.380 nan 0.000 0.550 225 S N -0.541 115.104 115.700 -0.092 0.000 2.399 225 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 225 S C 1.183 175.669 174.600 -0.191 0.000 1.022 225 S CA 0.678 58.804 58.200 -0.123 0.000 0.983 225 S CB -0.069 63.091 63.200 -0.066 0.000 0.803 225 S HN 0.534 nan 8.310 nan 0.000 0.480 226 R N 0.449 120.883 120.500 -0.110 0.000 2.523 226 R HA 0.391 4.731 4.340 -0.000 0.000 0.229 226 R C -1.106 175.136 176.300 -0.097 0.000 1.265 226 R CA -0.964 55.125 56.100 -0.018 0.000 1.081 226 R CB -0.491 29.878 30.300 0.116 0.000 1.540 226 R HN 0.307 nan 8.270 nan 0.000 0.560 227 Y N 0.358 120.819 120.300 0.268 0.000 2.783 227 Y HA 0.353 4.902 4.550 -0.001 0.000 0.382 227 Y C -0.933 175.040 175.900 0.121 0.000 1.076 227 Y CA -0.270 57.928 58.100 0.164 0.000 1.530 227 Y CB -0.058 38.442 38.460 0.066 0.000 1.546 227 Y HN 0.236 nan 8.280 nan 0.000 0.537 228 Y N -0.106 120.257 120.300 0.106 0.000 2.487 228 Y HA 0.513 5.062 4.550 -0.000 0.000 0.337 228 Y C -0.066 175.879 175.900 0.075 0.000 1.076 228 Y CA -2.046 56.112 58.100 0.097 0.000 1.115 228 Y CB 1.059 39.566 38.460 0.078 0.000 1.235 228 Y HN 0.035 nan 8.280 nan 0.000 0.468 229 I N 2.725 123.402 120.570 0.179 0.000 2.575 229 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 229 I C -0.364 175.832 176.117 0.132 0.000 1.085 229 I CA -0.216 61.161 61.300 0.129 0.000 1.403 229 I CB 0.558 38.616 38.000 0.098 0.000 1.409 229 I HN 0.316 nan 8.210 nan 0.000 0.557 230 V N 4.303 124.273 119.914 0.093 0.000 2.487 230 V HA 0.484 4.603 4.120 -0.000 0.000 0.298 230 V C -2.360 173.770 176.094 0.060 0.000 1.028 230 V CA -1.692 60.653 62.300 0.075 0.000 0.860 230 V CB 1.448 33.304 31.823 0.056 0.000 0.991 230 V HN 0.515 nan 8.190 nan 0.000 0.427 231 P HA 0.086 nan 4.420 nan 0.000 0.215 231 P C 1.036 178.388 177.300 0.087 0.000 1.153 231 P CA 2.414 65.551 63.100 0.062 0.000 0.853 231 P CB -0.111 31.620 31.700 0.053 0.000 0.788 232 G N -1.318 107.541 108.800 0.099 0.000 2.681 232 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 232 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 232 G C 0.346 175.337 174.900 0.152 0.000 1.353 232 G CA -0.083 45.098 45.100 0.134 0.000 0.872 232 G HN 0.219 nan 8.290 nan 0.000 0.557 233 I N 0.514 121.205 120.570 0.202 0.000 4.916 233 I HA 0.508 4.678 4.170 -0.000 0.000 0.335 233 I C 1.420 177.678 176.117 0.234 0.000 1.274 233 I CA 0.882 62.325 61.300 0.238 0.000 1.365 233 I CB 0.718 38.918 38.000 0.333 0.000 1.395 233 I HN 2.080 nan 8.210 nan 0.000 0.485 234 G N 1.698 110.657 108.800 0.264 0.000 2.395 234 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.201 234 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.201 234 G C -1.340 173.785 174.900 0.376 0.000 1.206 234 G CA -0.205 45.068 45.100 0.287 0.000 1.210 234 G HN 0.194 nan 8.290 nan 0.000 0.557 235 D N -0.216 120.371 120.400 0.312 0.000 2.454 235 D HA 0.650 5.289 4.640 -0.000 0.000 0.225 235 D C 1.072 177.506 176.300 0.223 0.000 1.081 235 D CA -0.450 53.734 54.000 0.306 0.000 0.864 235 D CB 0.382 41.369 40.800 0.312 0.000 1.040 235 D HN 0.311 nan 8.370 nan 0.000 0.517 236 F N 3.192 123.259 119.950 0.196 0.000 2.025 236 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 236 F C 2.305 178.287 175.800 0.303 0.000 1.132 236 F CA 2.387 60.555 58.000 0.279 0.000 1.191 236 F CB -0.462 38.687 39.000 0.248 0.000 0.963 236 F HN 0.537 nan 8.300 nan 0.000 0.481 237 G N -0.540 108.550 108.800 0.484 0.000 2.513 237 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.219 237 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.219 237 G C 1.416 176.538 174.900 0.371 0.000 1.160 237 G CA 1.350 46.728 45.100 0.464 0.000 0.767 237 G HN 0.347 nan 8.290 nan 0.000 0.571 238 D N 0.309 120.823 120.400 0.189 0.000 2.097 238 D HA -0.041 4.599 4.640 -0.000 0.000 0.195 238 D C 2.774 179.067 176.300 -0.012 0.000 0.989 238 D CA 0.691 54.749 54.000 0.096 0.000 0.827 238 D CB -0.228 40.606 40.800 0.057 0.000 0.966 238 D HN 0.284 nan 8.370 nan 0.000 0.456 239 R N -0.784 119.602 120.500 -0.190 0.000 2.148 239 R HA -0.101 4.238 4.340 -0.000 0.000 0.223 239 R C 2.135 178.105 176.300 -0.550 0.000 1.088 239 R CA 0.520 56.276 56.100 -0.573 0.000 0.985 239 R CB -0.221 29.369 30.300 -1.184 0.000 0.880 239 R HN 0.286 nan 8.270 nan 0.000 0.451 240 Y N -0.328 119.798 120.300 -0.290 0.000 2.286 240 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 240 Y C 1.214 176.983 175.900 -0.218 0.000 1.124 240 Y CA 1.318 59.351 58.100 -0.111 0.000 1.178 240 Y CB 0.208 38.689 38.460 0.036 0.000 1.010 240 Y HN -0.136 nan 8.280 nan 0.000 0.536 241 F N -0.408 119.601 119.950 0.098 0.000 2.749 241 F HA 0.341 4.868 4.527 -0.001 0.000 0.300 241 F C 1.492 177.279 175.800 -0.022 0.000 1.103 241 F CA 0.569 58.603 58.000 0.056 0.000 1.342 241 F CB 0.248 39.328 39.000 0.132 0.000 1.098 241 F HN 0.020 nan 8.300 nan 0.000 0.586 242 G N 1.897 110.732 108.800 0.058 0.000 2.370 242 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.268 242 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.268 242 G C -0.029 174.889 174.900 0.031 0.000 1.122 242 G CA 0.176 45.277 45.100 0.002 0.000 0.963 242 G HN 0.495 nan 8.290 nan 0.000 0.500 243 T N 0.000 114.576 114.554 0.037 0.000 3.816 243 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 243 T CA 0.000 62.119 62.100 0.032 0.000 1.349 243 T CB 0.000 68.900 68.868 0.054 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658