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 2bzn_1_E DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY XXXXXXXXAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.523 174.600 -0.129 0.000 1.055 9 S CA 0.000 58.118 58.200 -0.136 0.000 1.107 9 S CB 0.000 63.106 63.200 -0.157 0.000 0.593 10 L N 1.422 122.573 121.223 -0.119 0.000 2.307 10 L HA 0.609 4.951 4.340 0.003 0.000 0.282 10 L C 0.057 176.808 176.870 -0.198 0.000 1.051 10 L CA -0.601 54.152 54.840 -0.144 0.000 0.804 10 L CB 0.747 42.713 42.059 -0.155 0.000 1.197 10 L HN 0.271 nan 8.230 nan 0.000 0.431 11 D N 0.666 120.944 120.400 -0.203 0.000 2.384 11 D HA 0.220 4.862 4.640 0.003 0.000 0.250 11 D C 0.832 176.994 176.300 -0.229 0.000 1.029 11 D CA -0.451 53.378 54.000 -0.284 0.000 0.990 11 D CB 1.559 42.245 40.800 -0.190 0.000 1.175 11 D HN 0.214 nan 8.370 nan 0.000 0.532 12 F N 0.996 120.891 119.950 -0.092 0.000 2.120 12 F HA -0.203 4.325 4.527 0.002 0.000 0.300 12 F C 2.414 178.159 175.800 -0.092 0.000 1.095 12 F CA 1.170 59.108 58.000 -0.103 0.000 1.249 12 F CB -0.771 38.196 39.000 -0.055 0.000 0.995 12 F HN 0.413 nan 8.300 nan 0.000 0.480 13 K N -0.125 120.338 120.400 0.104 0.000 2.360 13 K HA -0.157 4.165 4.320 0.003 0.000 0.201 13 K C 0.801 177.403 176.600 0.003 0.000 1.046 13 K CA 1.802 58.117 56.287 0.047 0.000 0.945 13 K CB -0.419 32.099 32.500 0.030 0.000 0.750 13 K HN 0.202 nan 8.250 nan 0.000 0.464 14 D N 1.576 121.956 120.400 -0.033 0.000 2.349 14 D HA -0.002 4.640 4.640 0.003 0.000 0.215 14 D C 0.627 176.897 176.300 -0.050 0.000 1.016 14 D CA 0.553 54.524 54.000 -0.049 0.000 0.870 14 D CB 0.586 41.341 40.800 -0.076 0.000 0.917 14 D HN 0.257 nan 8.370 nan 0.000 0.524 15 V N -1.933 117.945 119.914 -0.059 0.000 2.962 15 V HA 0.629 4.751 4.120 0.003 0.000 0.313 15 V C -0.694 175.424 176.094 0.040 0.000 1.099 15 V CA -1.050 61.224 62.300 -0.045 0.000 0.971 15 V CB 2.518 34.189 31.823 -0.254 0.000 1.028 15 V HN -0.197 nan 8.190 nan 0.000 0.430 16 L N 2.237 123.526 121.223 0.110 0.000 2.323 16 L HA 0.649 4.991 4.340 0.003 0.000 0.265 16 L C -0.976 176.043 176.870 0.248 0.000 1.012 16 L CA -0.912 54.010 54.840 0.136 0.000 0.820 16 L CB 2.121 44.215 42.059 0.058 0.000 1.334 16 L HN 0.518 nan 8.230 nan 0.000 0.427 17 L N 1.806 123.138 121.223 0.182 0.000 2.292 17 L HA 0.392 4.734 4.340 0.003 0.000 0.284 17 L C 0.374 177.257 176.870 0.021 0.000 1.065 17 L CA 0.029 54.934 54.840 0.108 0.000 0.806 17 L CB 0.894 42.991 42.059 0.063 0.000 1.175 17 L HN 0.423 nan 8.230 nan 0.000 0.431 18 R N 5.416 125.923 120.500 0.011 0.000 2.401 18 R HA 0.198 4.540 4.340 0.003 0.000 0.299 18 R C -2.186 174.113 176.300 -0.002 0.000 1.064 18 R CA -1.325 54.775 56.100 -0.001 0.000 1.000 18 R CB 0.531 30.834 30.300 0.005 0.000 0.973 18 R HN 0.354 nan 8.270 nan 0.000 0.438 19 P HA 0.102 nan 4.420 nan 0.000 0.270 19 P C -1.230 176.102 177.300 0.054 0.000 1.223 19 P CA 0.064 63.200 63.100 0.060 0.000 0.785 19 P CB 0.810 32.563 31.700 0.089 0.000 0.923 20 K N 0.395 120.837 120.400 0.069 0.000 2.532 20 K HA 0.345 4.667 4.320 0.003 0.000 0.265 20 K C -0.153 176.472 176.600 0.042 0.000 0.948 20 K CA -0.878 55.434 56.287 0.042 0.000 0.842 20 K CB 2.381 34.896 32.500 0.024 0.000 1.392 20 K HN 0.259 nan 8.250 nan 0.000 0.436 21 R N 1.297 121.813 120.500 0.027 0.000 2.583 21 R HA 0.046 4.388 4.340 0.003 0.000 0.274 21 R C -0.416 175.891 176.300 0.011 0.000 0.998 21 R CA 0.814 56.925 56.100 0.018 0.000 1.081 21 R CB 0.251 30.557 30.300 0.011 0.000 0.940 21 R HN 0.811 nan 8.270 nan 0.000 0.413 22 S N 0.344 116.047 115.700 0.004 0.000 2.671 22 S HA 0.224 4.696 4.470 0.003 0.000 0.277 22 S C -0.137 174.456 174.600 -0.012 0.000 1.165 22 S CA -0.787 57.410 58.200 -0.005 0.000 0.822 22 S CB 2.055 65.250 63.200 -0.009 0.000 1.150 22 S HN 0.476 nan 8.310 nan 0.000 0.479 23 T N 0.445 114.989 114.554 -0.016 0.000 3.091 23 T HA 0.340 4.691 4.350 0.003 0.000 0.277 23 T C -0.456 174.230 174.700 -0.024 0.000 0.996 23 T CA -0.160 61.929 62.100 -0.018 0.000 0.897 23 T CB -0.529 68.330 68.868 -0.015 0.000 1.109 23 T HN 0.430 nan 8.240 nan 0.000 0.534 24 L N 2.640 123.845 121.223 -0.030 0.000 2.477 24 L HA 0.329 4.670 4.340 0.003 0.000 0.272 24 L C 1.318 178.165 176.870 -0.038 0.000 1.157 24 L CA 0.473 55.291 54.840 -0.036 0.000 0.889 24 L CB 0.982 43.015 42.059 -0.043 0.000 1.158 24 L HN 0.024 nan 8.230 nan 0.000 0.473 25 K N 1.241 121.620 120.400 -0.034 0.000 2.057 25 K HA -0.023 4.299 4.320 0.003 0.000 0.206 25 K C 0.388 176.964 176.600 -0.039 0.000 1.050 25 K CA 0.985 57.252 56.287 -0.033 0.000 0.935 25 K CB 0.143 32.627 32.500 -0.027 0.000 0.715 25 K HN 0.787 nan 8.250 nan 0.000 0.439 26 S N -1.811 113.864 115.700 -0.042 0.000 2.564 26 S HA 0.363 4.835 4.470 0.003 0.000 0.274 26 S C 0.304 174.873 174.600 -0.053 0.000 1.124 26 S CA -1.077 57.095 58.200 -0.046 0.000 0.869 26 S CB 2.082 65.261 63.200 -0.036 0.000 1.105 26 S HN 0.131 nan 8.310 nan 0.000 0.472 27 R N 1.143 121.606 120.500 -0.063 0.000 2.105 27 R HA -0.098 4.244 4.340 0.003 0.000 0.239 27 R C 1.572 177.848 176.300 -0.041 0.000 1.135 27 R CA 2.126 58.189 56.100 -0.062 0.000 0.967 27 R CB -0.764 29.493 30.300 -0.071 0.000 0.861 27 R HN 0.780 nan 8.270 nan 0.000 0.442 28 S N 0.629 116.309 115.700 -0.033 0.000 2.440 28 S HA -0.179 4.293 4.470 0.003 0.000 0.238 28 S C 1.561 176.146 174.600 -0.025 0.000 1.010 28 S CA 1.376 59.562 58.200 -0.023 0.000 0.972 28 S CB -0.201 62.987 63.200 -0.019 0.000 0.774 28 S HN 0.488 nan 8.310 nan 0.000 0.501 29 E N 1.140 121.322 120.200 -0.030 0.000 2.209 29 E HA -0.089 4.263 4.350 0.003 0.000 0.196 29 E C -0.120 176.459 176.600 -0.034 0.000 0.993 29 E CA 0.382 56.763 56.400 -0.032 0.000 0.819 29 E CB 0.033 29.713 29.700 -0.034 0.000 0.745 29 E HN 0.244 nan 8.360 nan 0.000 0.477 30 V N 2.306 122.198 119.914 -0.036 0.000 2.521 30 V HA -0.036 4.086 4.120 0.003 0.000 0.286 30 V C 0.002 176.070 176.094 -0.044 0.000 1.034 30 V CA 0.054 62.329 62.300 -0.041 0.000 1.045 30 V CB 1.091 32.890 31.823 -0.040 0.000 0.974 30 V HN 0.154 nan 8.190 nan 0.000 0.480 31 D N 4.393 124.760 120.400 -0.055 0.000 2.347 31 D HA 0.261 4.903 4.640 0.003 0.000 0.235 31 D C 0.595 176.843 176.300 -0.086 0.000 1.149 31 D CA -0.139 53.824 54.000 -0.062 0.000 0.850 31 D CB 1.170 41.930 40.800 -0.067 0.000 1.061 31 D HN 0.439 nan 8.370 nan 0.000 0.487 32 L N 2.830 124.005 121.223 -0.079 0.000 2.592 32 L HA 0.092 4.434 4.340 0.003 0.000 0.227 32 L C 1.082 177.880 176.870 -0.121 0.000 1.127 32 L CA 0.054 54.828 54.840 -0.111 0.000 0.884 32 L CB -0.396 41.622 42.059 -0.070 0.000 1.065 32 L HN 0.417 nan 8.230 nan 0.000 0.457 33 T N -1.503 112.986 114.554 -0.108 0.000 2.910 33 T HA 0.426 4.778 4.350 0.003 0.000 0.293 33 T C 0.268 174.850 174.700 -0.198 0.000 1.015 33 T CA -0.776 61.249 62.100 -0.124 0.000 1.094 33 T CB 1.774 70.574 68.868 -0.114 0.000 0.968 33 T HN -0.019 nan 8.240 nan 0.000 0.521 34 R N 1.378 121.728 120.500 -0.251 0.000 2.778 34 R HA 0.659 5.001 4.340 0.003 0.000 0.277 34 R C -0.779 175.235 176.300 -0.478 0.000 0.977 34 R CA -0.907 54.908 56.100 -0.475 0.000 0.950 34 R CB 2.078 31.849 30.300 -0.882 0.000 1.165 34 R HN 0.766 nan 8.270 nan 0.000 0.474 35 S N 1.781 117.161 115.700 -0.534 0.000 2.552 35 S HA 0.662 5.133 4.470 0.003 0.000 0.314 35 S C -1.031 173.339 174.600 -0.383 0.000 1.099 35 S CA -0.555 57.437 58.200 -0.347 0.000 1.070 35 S CB 0.632 63.721 63.200 -0.185 0.000 0.998 35 S HN 0.276 nan 8.310 nan 0.000 0.474 36 F N 1.131 121.067 119.950 -0.023 0.000 2.546 36 F HA 0.586 5.115 4.527 0.003 0.000 0.320 36 F C 0.446 175.973 175.800 -0.454 0.000 1.076 36 F CA -1.097 56.737 58.000 -0.275 0.000 0.928 36 F CB 1.917 40.559 39.000 -0.598 0.000 1.189 36 F HN 0.351 nan 8.300 nan 0.000 0.465 37 S N 2.296 117.906 115.700 -0.151 0.000 2.498 37 S HA 0.621 5.093 4.470 0.003 0.000 0.317 37 S C -1.022 173.478 174.600 -0.166 0.000 1.090 37 S CA -0.559 57.520 58.200 -0.200 0.000 1.089 37 S CB 0.501 63.695 63.200 -0.010 0.000 0.997 37 S HN 0.241 nan 8.310 nan 0.000 0.470 38 F N 2.193 122.234 119.950 0.152 0.000 2.399 38 F HA 0.443 4.972 4.527 0.003 0.000 0.342 38 F C 1.898 177.779 175.800 0.136 0.000 1.106 38 F CA -1.109 56.969 58.000 0.130 0.000 1.196 38 F CB 0.600 39.639 39.000 0.064 0.000 1.163 38 F HN 0.591 nan 8.300 nan 0.000 0.547 39 R N 1.312 122.026 120.500 0.355 0.000 2.073 39 R HA -0.146 4.196 4.340 0.003 0.000 0.234 39 R C 1.209 177.599 176.300 0.150 0.000 1.134 39 R CA 1.849 58.075 56.100 0.210 0.000 0.952 39 R CB 0.022 30.428 30.300 0.176 0.000 0.850 39 R HN 0.640 nan 8.270 nan 0.000 0.433 40 N N -0.657 118.131 118.700 0.146 0.000 2.499 40 N HA -0.066 4.675 4.740 0.003 0.000 0.182 40 N C 1.720 177.285 175.510 0.091 0.000 1.034 40 N CA 1.242 54.347 53.050 0.091 0.000 0.882 40 N CB 0.056 38.578 38.487 0.057 0.000 1.125 40 N HN 0.229 nan 8.380 nan 0.000 0.436 41 S N 1.022 116.792 115.700 0.116 0.000 2.428 41 S HA -0.006 4.466 4.470 0.003 0.000 0.230 41 S C 0.718 175.383 174.600 0.109 0.000 1.014 41 S CA 0.588 58.847 58.200 0.098 0.000 0.957 41 S CB -0.010 63.237 63.200 0.078 0.000 0.784 41 S HN 0.064 nan 8.310 nan 0.000 0.499 42 K N -0.331 120.156 120.400 0.145 0.000 3.349 42 K HA -0.123 4.199 4.320 0.003 0.000 0.310 42 K C -0.463 176.210 176.600 0.121 0.000 1.267 42 K CA 1.082 57.440 56.287 0.119 0.000 0.920 42 K CB -2.045 30.501 32.500 0.076 0.000 1.240 42 K HN 0.560 nan 8.250 nan 0.000 0.453 43 Q N 0.577 120.486 119.800 0.182 0.000 2.318 43 Q HA 0.360 4.702 4.340 0.003 0.000 0.222 43 Q C 0.942 177.049 176.000 0.178 0.000 1.003 43 Q CA 0.234 56.145 55.803 0.180 0.000 0.936 43 Q CB 0.787 29.623 28.738 0.164 0.000 1.204 43 Q HN 0.389 nan 8.270 nan 0.000 0.524 44 T N -2.163 112.482 114.554 0.152 0.000 2.932 44 T HA 0.659 5.011 4.350 0.003 0.000 0.289 44 T C -1.117 173.748 174.700 0.274 0.000 1.039 44 T CA -0.749 61.398 62.100 0.078 0.000 1.024 44 T CB 1.293 70.193 68.868 0.054 0.000 1.090 44 T HN 0.521 nan 8.240 nan 0.000 0.496 45 Y N 0.385 120.731 120.300 0.076 0.000 2.492 45 Y HA 0.666 5.217 4.550 0.003 0.000 0.346 45 Y C -0.989 174.988 175.900 0.129 0.000 0.997 45 Y CA -0.640 57.641 58.100 0.302 0.000 1.025 45 Y CB 2.277 41.079 38.460 0.570 0.000 1.263 45 Y HN 0.914 nan 8.280 nan 0.000 0.454 46 S N 3.477 118.860 115.700 -0.528 0.000 2.619 46 S HA 0.873 5.345 4.470 0.003 0.000 0.280 46 S C -0.788 173.365 174.600 -0.744 0.000 1.150 46 S CA 0.250 58.118 58.200 -0.554 0.000 0.978 46 S CB 0.983 64.066 63.200 -0.195 0.000 1.041 46 S HN 1.537 nan 8.310 nan 0.000 0.485 47 G N 1.606 110.007 108.800 -0.665 0.000 2.321 47 G HA2 0.337 4.299 3.960 0.003 0.000 0.298 47 G HA3 0.337 4.299 3.960 0.003 0.000 0.298 47 G C -1.811 173.077 174.900 -0.021 0.000 1.385 47 G CA -0.499 44.406 45.100 -0.324 0.000 0.856 47 G HN 0.831 nan 8.290 nan 0.000 0.584 48 V N 2.319 122.297 119.914 0.107 0.000 2.389 48 V HA 0.382 4.504 4.120 0.003 0.000 0.264 48 V C -1.473 174.788 176.094 0.278 0.000 1.049 48 V CA -0.932 61.451 62.300 0.139 0.000 0.932 48 V CB 1.439 33.341 31.823 0.133 0.000 1.011 48 V HN 0.560 nan 8.190 nan 0.000 0.475 49 P HA 0.302 nan 4.420 nan 0.000 0.218 49 P C -0.406 177.197 177.300 0.505 0.000 1.793 49 P CA 0.147 63.448 63.100 0.336 0.000 0.941 49 P CB -0.064 31.541 31.700 -0.158 0.000 1.919 50 I N 1.602 122.426 120.570 0.424 0.000 2.406 50 I HA 0.399 4.571 4.170 0.003 0.000 0.290 50 I C 0.395 176.688 176.117 0.293 0.000 0.999 50 I CA -1.036 60.462 61.300 0.330 0.000 1.124 50 I CB 2.089 40.243 38.000 0.258 0.000 1.289 50 I HN -0.100 nan 8.210 nan 0.000 0.441 51 I N 5.523 126.226 120.570 0.222 0.000 2.389 51 I HA 0.436 4.607 4.170 0.003 0.000 0.288 51 I C 0.479 176.685 176.117 0.149 0.000 0.999 51 I CA -0.699 60.727 61.300 0.210 0.000 1.129 51 I CB 1.838 39.887 38.000 0.081 0.000 1.288 51 I HN 0.596 nan 8.210 nan 0.000 0.444 52 A N 5.294 128.207 122.820 0.155 0.000 2.524 52 A HA 0.523 4.845 4.320 0.003 0.000 0.250 52 A C 0.690 178.338 177.584 0.107 0.000 1.078 52 A CA -0.217 51.882 52.037 0.104 0.000 0.761 52 A CB 0.049 19.099 19.000 0.084 0.000 1.012 52 A HN 0.862 nan 8.150 nan 0.000 0.500 53 A N 3.358 126.233 122.820 0.090 0.000 2.531 53 A HA 0.268 4.590 4.320 0.003 0.000 0.236 53 A C 1.095 178.739 177.584 0.101 0.000 1.062 53 A CA 0.014 52.107 52.037 0.093 0.000 0.760 53 A CB 0.004 19.065 19.000 0.102 0.000 0.995 53 A HN 1.049 nan 8.150 nan 0.000 0.501 54 N N 2.629 121.388 118.700 0.099 0.000 2.585 54 N HA -0.029 4.712 4.740 0.003 0.000 0.213 54 N C -0.167 175.414 175.510 0.118 0.000 1.385 54 N CA 0.354 53.471 53.050 0.111 0.000 0.871 54 N CB -0.540 38.010 38.487 0.105 0.000 1.154 54 N HN 0.675 nan 8.380 nan 0.000 0.474 55 M N 0.704 120.368 119.600 0.106 0.000 2.255 55 M HA 0.037 4.519 4.480 0.003 0.000 0.336 55 M C 1.270 177.593 176.300 0.038 0.000 1.135 55 M CA -0.566 54.775 55.300 0.068 0.000 1.145 55 M CB 0.785 33.434 32.600 0.082 0.000 1.473 55 M HN -0.008 nan 8.290 nan 0.000 0.462 56 D N -0.082 120.262 120.400 -0.093 0.000 2.310 56 D HA -0.135 4.507 4.640 0.003 0.000 0.212 56 D C 1.352 177.512 176.300 -0.234 0.000 0.965 56 D CA 1.607 55.383 54.000 -0.374 0.000 0.879 56 D CB -0.572 39.998 40.800 -0.383 0.000 0.921 56 D HN 0.759 nan 8.370 nan 0.000 0.510 57 T N -2.872 111.610 114.554 -0.120 0.000 3.081 57 T HA 0.220 4.572 4.350 0.003 0.000 0.250 57 T C 1.689 176.420 174.700 0.051 0.000 1.100 57 T CA 0.176 62.261 62.100 -0.026 0.000 1.038 57 T CB 0.358 69.218 68.868 -0.013 0.000 0.962 57 T HN 0.075 nan 8.240 nan 0.000 0.516 58 V N 0.391 120.352 119.914 0.077 0.000 3.029 58 V HA 0.420 4.542 4.120 0.003 0.000 0.230 58 V C 2.051 178.191 176.094 0.077 0.000 1.254 58 V CA 0.412 62.754 62.300 0.070 0.000 1.276 58 V CB -0.565 31.303 31.823 0.075 0.000 1.080 58 V HN 0.486 nan 8.190 nan 0.000 0.495 59 G N 3.107 111.970 108.800 0.104 0.000 3.284 59 G HA2 0.305 4.267 3.960 0.003 0.000 0.251 59 G HA3 0.305 4.267 3.960 0.003 0.000 0.251 59 G C 0.448 175.329 174.900 -0.031 0.000 0.913 59 G CA 0.708 45.841 45.100 0.054 0.000 1.947 59 G HN 0.528 nan 8.290 nan 0.000 0.635 60 T N -2.787 111.759 114.554 -0.012 0.000 2.944 60 T HA 0.478 4.830 4.350 0.003 0.000 0.284 60 T C 1.014 175.597 174.700 -0.195 0.000 1.010 60 T CA -0.769 61.298 62.100 -0.056 0.000 1.025 60 T CB 1.173 70.102 68.868 0.101 0.000 1.079 60 T HN -0.039 nan 8.240 nan 0.000 0.516 61 F N 0.757 120.536 119.950 -0.284 0.000 2.171 61 F HA 0.093 4.622 4.527 0.003 0.000 0.300 61 F C 2.372 178.042 175.800 -0.217 0.000 1.090 61 F CA 0.986 58.590 58.000 -0.660 0.000 1.293 61 F CB -1.057 37.361 39.000 -0.971 0.000 1.013 61 F HN 0.601 nan 8.300 nan 0.000 0.486 62 E N -0.641 119.632 120.200 0.122 0.000 2.150 62 E HA -0.208 4.143 4.350 0.003 0.000 0.193 62 E C 2.065 178.727 176.600 0.104 0.000 0.985 62 E CA 1.001 57.481 56.400 0.134 0.000 0.814 62 E CB -0.442 29.338 29.700 0.133 0.000 0.752 62 E HN 0.272 nan 8.360 nan 0.000 0.466 63 M N 0.602 120.244 119.600 0.069 0.000 2.099 63 M HA -0.012 4.470 4.480 0.003 0.000 0.262 63 M C 2.060 178.402 176.300 0.070 0.000 1.067 63 M CA 1.785 57.117 55.300 0.053 0.000 1.124 63 M CB -0.509 32.111 32.600 0.033 0.000 1.353 63 M HN 0.097 nan 8.290 nan 0.000 0.410 64 A N -0.020 122.833 122.820 0.054 0.000 1.948 64 A HA -0.236 4.086 4.320 0.003 0.000 0.220 64 A C 2.180 179.864 177.584 0.166 0.000 1.177 64 A CA 2.145 54.236 52.037 0.089 0.000 0.636 64 A CB -0.774 18.245 19.000 0.033 0.000 0.815 64 A HN 0.623 nan 8.150 nan 0.000 0.449 65 K N -0.656 119.862 120.400 0.197 0.000 2.097 65 K HA -0.038 4.284 4.320 0.003 0.000 0.205 65 K C 1.871 178.548 176.600 0.129 0.000 1.050 65 K CA 1.347 57.741 56.287 0.178 0.000 0.938 65 K CB -0.275 32.329 32.500 0.174 0.000 0.718 65 K HN 0.340 nan 8.250 nan 0.000 0.442 66 V N 1.277 121.273 119.914 0.137 0.000 2.379 66 V HA -0.196 3.926 4.120 0.003 0.000 0.245 66 V C 2.104 178.351 176.094 0.255 0.000 1.044 66 V CA 1.294 63.696 62.300 0.170 0.000 1.036 66 V CB -0.304 31.613 31.823 0.156 0.000 0.664 66 V HN 0.156 nan 8.190 nan 0.000 0.453 67 L N -0.432 120.919 121.223 0.214 0.000 2.083 67 L HA -0.169 4.173 4.340 0.003 0.000 0.209 67 L C 2.514 179.541 176.870 0.261 0.000 1.083 67 L CA 1.826 56.820 54.840 0.257 0.000 0.752 67 L CB -1.060 41.098 42.059 0.166 0.000 0.899 67 L HN 0.354 nan 8.230 nan 0.000 0.433 68 C N -0.583 118.822 119.300 0.174 0.000 2.403 68 C HA -0.191 4.271 4.460 0.003 0.000 0.282 68 C C 2.599 177.628 174.990 0.063 0.000 1.297 68 C CA 0.617 59.710 59.018 0.125 0.000 1.785 68 C CB -0.990 26.797 27.740 0.077 0.000 1.963 68 C HN 0.474 nan 8.230 nan 0.000 0.507 69 K N -0.258 120.148 120.400 0.010 0.000 2.283 69 K HA -0.053 4.269 4.320 0.003 0.000 0.202 69 K C 0.834 177.192 176.600 -0.404 0.000 1.048 69 K CA 1.199 57.357 56.287 -0.215 0.000 0.948 69 K CB -0.144 32.150 32.500 -0.343 0.000 0.742 69 K HN 0.521 nan 8.250 nan 0.000 0.458 70 F N 0.382 120.360 119.950 0.046 0.000 2.639 70 F HA 0.150 4.679 4.527 0.004 0.000 0.302 70 F C 0.316 176.159 175.800 0.072 0.000 1.097 70 F CA -0.336 57.691 58.000 0.046 0.000 1.294 70 F CB 0.415 39.438 39.000 0.039 0.000 1.027 70 F HN -0.209 nan 8.300 nan 0.000 0.550 71 S N 0.592 116.415 115.700 0.204 0.000 3.587 71 S HA -0.205 4.267 4.470 0.003 0.000 0.337 71 S C 0.076 174.855 174.600 0.298 0.000 1.119 71 S CA 0.028 58.371 58.200 0.239 0.000 0.976 71 S CB -2.049 61.250 63.200 0.165 0.000 0.922 71 S HN 0.174 nan 8.310 nan 0.000 0.503 72 L N -0.085 121.322 121.223 0.306 0.000 2.431 72 L HA 0.782 5.124 4.340 0.003 0.000 0.260 72 L C 0.205 177.276 176.870 0.335 0.000 1.098 72 L CA -0.031 54.994 54.840 0.308 0.000 0.800 72 L CB 0.400 42.608 42.059 0.249 0.000 1.210 72 L HN 0.329 nan 8.230 nan 0.000 0.465 73 F N -0.644 119.417 119.950 0.185 0.000 2.492 73 F HA 0.572 5.101 4.527 0.003 0.000 0.327 73 F C -0.284 175.579 175.800 0.105 0.000 1.079 73 F CA -0.230 57.860 58.000 0.151 0.000 0.967 73 F CB 1.729 40.778 39.000 0.082 0.000 1.169 73 F HN 0.292 nan 8.300 nan 0.000 0.472 74 T N 4.358 118.921 114.554 0.014 0.000 2.840 74 T HA 0.572 4.924 4.350 0.003 0.000 0.287 74 T C -0.754 174.031 174.700 0.141 0.000 0.991 74 T CA -0.539 61.618 62.100 0.096 0.000 0.964 74 T CB 1.293 70.164 68.868 0.005 0.000 0.954 74 T HN 0.714 nan 8.240 nan 0.000 0.438 75 A N 3.761 126.719 122.820 0.231 0.000 2.343 75 A HA 0.573 4.895 4.320 0.003 0.000 0.305 75 A C 0.442 178.096 177.584 0.116 0.000 1.308 75 A CA -0.474 51.687 52.037 0.206 0.000 0.949 75 A CB -0.196 18.905 19.000 0.169 0.000 1.148 75 A HN 0.733 nan 8.150 nan 0.000 0.545 76 V N 4.640 124.619 119.914 0.108 0.000 2.655 76 V HA 0.102 4.224 4.120 0.003 0.000 0.300 76 V C 0.987 177.091 176.094 0.015 0.000 1.044 76 V CA -0.115 62.166 62.300 -0.031 0.000 1.095 76 V CB -0.163 31.617 31.823 -0.071 0.000 0.952 76 V HN 1.090 nan 8.190 nan 0.000 0.485 77 H N 3.343 122.389 119.070 -0.040 0.000 2.801 77 H HA 0.203 4.761 4.556 0.003 0.000 0.377 77 H C 0.460 175.748 175.328 -0.068 0.000 1.304 77 H CA -0.222 55.786 56.048 -0.066 0.000 1.451 77 H CB 0.334 30.023 29.762 -0.123 0.000 1.474 77 H HN 0.504 nan 8.280 nan 0.000 0.620 78 K N 0.121 120.548 120.400 0.045 0.000 2.476 78 K HA 0.028 4.350 4.320 0.003 0.000 0.196 78 K C -0.142 176.172 176.600 -0.477 0.000 1.025 78 K CA 0.073 56.226 56.287 -0.224 0.000 1.138 78 K CB 0.208 32.465 32.500 -0.405 0.000 0.860 78 K HN 0.651 nan 8.250 nan 0.000 0.515 79 H N -0.467 118.685 119.070 0.138 0.000 2.510 79 H HA 0.129 4.688 4.556 0.004 0.000 0.266 79 H C -0.843 174.514 175.328 0.048 0.000 1.146 79 H CA -0.283 55.751 56.048 -0.023 0.000 0.993 79 H CB 0.094 29.662 29.762 -0.323 0.000 1.727 79 H HN 0.022 nan 8.280 nan 0.000 0.590 80 Y N 1.591 122.037 120.300 0.244 0.000 2.387 80 Y HA 0.187 4.739 4.550 0.003 0.000 0.336 80 Y C 1.074 177.157 175.900 0.304 0.000 1.067 80 Y CA -1.078 57.144 58.100 0.203 0.000 1.114 80 Y CB 1.303 39.731 38.460 -0.052 0.000 1.208 80 Y HN 0.056 nan 8.280 nan 0.000 0.458 81 S N 2.077 118.052 115.700 0.458 0.000 2.600 81 S HA 0.057 4.529 4.470 0.003 0.000 0.265 81 S C 1.048 175.900 174.600 0.421 0.000 1.325 81 S CA -0.634 57.775 58.200 0.349 0.000 1.002 81 S CB 0.647 64.003 63.200 0.260 0.000 0.921 81 S HN 0.741 nan 8.310 nan 0.000 0.554 82 L N 2.510 123.901 121.223 0.280 0.000 2.083 82 L HA -0.024 4.318 4.340 0.003 0.000 0.209 82 L C 2.377 179.395 176.870 0.246 0.000 1.083 82 L CA 1.587 56.568 54.840 0.235 0.000 0.752 82 L CB -0.873 41.250 42.059 0.108 0.000 0.899 82 L HN 0.720 nan 8.230 nan 0.000 0.433 83 V N -0.462 119.570 119.914 0.196 0.000 2.295 83 V HA -0.354 3.768 4.120 0.003 0.000 0.246 83 V C 2.562 178.756 176.094 0.167 0.000 1.049 83 V CA 2.108 64.501 62.300 0.154 0.000 1.024 83 V CB -0.643 31.254 31.823 0.124 0.000 0.648 83 V HN 0.569 nan 8.190 nan 0.000 0.447 84 Q N -1.715 118.215 119.800 0.217 0.000 2.135 84 Q HA -0.268 4.074 4.340 0.003 0.000 0.204 84 Q C 2.105 178.160 176.000 0.090 0.000 0.981 84 Q CA 2.263 58.172 55.803 0.176 0.000 0.856 84 Q CB -0.245 28.655 28.738 0.271 0.000 0.902 84 Q HN 0.743 nan 8.270 nan 0.000 0.425 85 W N 1.177 122.536 121.300 0.098 0.000 2.379 85 W HA -0.149 4.513 4.660 0.003 0.000 0.307 85 W C 2.349 178.837 176.519 -0.051 0.000 1.200 85 W CA 1.116 58.487 57.345 0.044 0.000 1.297 85 W CB -0.042 29.506 29.460 0.147 0.000 1.140 85 W HN 0.179 nan 8.180 nan 0.000 0.507 86 Q N -0.168 119.771 119.800 0.232 0.000 2.084 86 Q HA -0.254 4.088 4.340 0.003 0.000 0.202 86 Q C 2.088 178.095 176.000 0.012 0.000 0.978 86 Q CA 1.737 57.604 55.803 0.106 0.000 0.844 86 Q CB -0.470 28.322 28.738 0.090 0.000 0.898 86 Q HN 0.413 nan 8.270 nan 0.000 0.426 87 E N 0.296 120.493 120.200 -0.004 0.000 2.051 87 E HA -0.216 4.136 4.350 0.003 0.000 0.192 87 E C 1.773 178.281 176.600 -0.153 0.000 0.991 87 E CA 0.906 57.271 56.400 -0.058 0.000 0.799 87 E CB -0.103 29.581 29.700 -0.027 0.000 0.748 87 E HN 0.305 nan 8.360 nan 0.000 0.449 88 F N 1.308 120.985 119.950 -0.454 0.000 2.102 88 F HA -0.149 4.380 4.527 0.003 0.000 0.298 88 F C 2.101 177.656 175.800 -0.408 0.000 1.105 88 F CA 1.800 59.387 58.000 -0.687 0.000 1.239 88 F CB -0.603 37.377 39.000 -1.701 0.000 0.991 88 F HN 0.077 nan 8.300 nan 0.000 0.474 89 A N 0.294 122.910 122.820 -0.340 0.000 1.898 89 A HA 0.008 4.330 4.320 0.003 0.000 0.216 89 A C 2.505 179.930 177.584 -0.265 0.000 1.181 89 A CA 1.531 53.397 52.037 -0.285 0.000 0.620 89 A CB -1.803 17.191 19.000 -0.009 0.000 0.819 89 A HN 0.522 nan 8.150 nan 0.000 0.442 90 G N -0.027 108.662 108.800 -0.186 0.000 2.446 90 G HA2 -0.246 3.715 3.960 0.003 0.000 0.217 90 G HA3 -0.246 3.715 3.960 0.003 0.000 0.217 90 G C 1.472 176.261 174.900 -0.186 0.000 1.168 90 G CA 1.046 46.058 45.100 -0.146 0.000 0.771 90 G HN 0.647 nan 8.290 nan 0.000 0.551 91 Q N 0.096 119.753 119.800 -0.238 0.000 2.432 91 Q HA 0.045 4.387 4.340 0.003 0.000 0.205 91 Q C -0.035 175.782 176.000 -0.305 0.000 0.945 91 Q CA 0.615 56.282 55.803 -0.227 0.000 0.924 91 Q CB -0.042 28.590 28.738 -0.177 0.000 1.016 91 Q HN 0.550 nan 8.270 nan 0.000 0.503 92 N N 1.541 119.954 118.700 -0.478 0.000 2.672 92 N HA 0.142 4.884 4.740 0.003 0.000 0.295 92 N C -2.328 172.914 175.510 -0.446 0.000 1.924 92 N CA -0.939 51.785 53.050 -0.544 0.000 0.851 92 N CB 1.310 39.202 38.487 -0.992 0.000 1.281 92 N HN -0.019 nan 8.380 nan 0.000 0.494 93 P HA -0.064 nan 4.420 nan 0.000 0.226 93 P C -0.122 177.093 177.300 -0.142 0.000 1.153 93 P CA 1.106 64.096 63.100 -0.183 0.000 0.777 93 P CB 0.338 31.961 31.700 -0.129 0.000 0.794 94 D N -1.608 118.704 120.400 -0.147 0.000 2.328 94 D HA 0.025 4.667 4.640 0.003 0.000 0.226 94 D C 0.571 176.813 176.300 -0.098 0.000 1.066 94 D CA 0.370 54.304 54.000 -0.110 0.000 0.861 94 D CB -0.351 40.391 40.800 -0.097 0.000 0.912 94 D HN 0.144 nan 8.370 nan 0.000 0.521 95 C N 0.193 119.429 119.300 -0.108 0.000 3.000 95 C HA 0.289 4.751 4.460 0.003 0.000 0.286 95 C C 1.809 176.828 174.990 0.049 0.000 1.343 95 C CA -0.368 58.640 59.018 -0.016 0.000 1.742 95 C CB -0.815 26.955 27.740 0.050 0.000 2.200 95 C HN 0.422 nan 8.230 nan 0.000 0.621 96 L N 1.072 122.300 121.223 0.009 0.000 2.513 96 L HA 0.047 4.389 4.340 0.003 0.000 0.222 96 L C 2.548 179.463 176.870 0.075 0.000 1.096 96 L CA 0.862 55.753 54.840 0.084 0.000 0.857 96 L CB -0.347 41.750 42.059 0.062 0.000 1.026 96 L HN 0.515 nan 8.230 nan 0.000 0.469 97 E N -0.377 119.816 120.200 -0.012 0.000 2.230 97 E HA -0.135 4.216 4.350 0.003 0.000 0.192 97 E C 0.490 177.134 176.600 0.074 0.000 0.987 97 E CA 0.744 57.149 56.400 0.008 0.000 0.841 97 E CB -0.100 29.526 29.700 -0.124 0.000 0.783 97 E HN 0.555 nan 8.360 nan 0.000 0.481 98 H N 0.178 119.203 119.070 -0.076 0.000 2.375 98 H HA 0.397 4.955 4.556 0.003 0.000 0.230 98 H C -1.356 173.277 175.328 -1.159 0.000 1.511 98 H CA -0.779 54.947 56.048 -0.537 0.000 1.215 98 H CB 0.470 30.146 29.762 -0.143 0.000 1.580 98 H HN 0.013 nan 8.280 nan 0.000 0.537 99 L N 1.537 122.356 121.223 -0.673 0.000 2.431 99 L HA 0.687 5.029 4.340 0.003 0.000 0.266 99 L C -1.006 175.876 176.870 0.020 0.000 0.978 99 L CA -0.605 54.044 54.840 -0.319 0.000 0.822 99 L CB 1.867 43.980 42.059 0.090 0.000 1.310 99 L HN 0.357 nan 8.230 nan 0.000 0.409 100 A N 2.786 125.727 122.820 0.202 0.000 2.365 100 A HA 0.959 5.281 4.320 0.003 0.000 0.318 100 A C -0.909 176.872 177.584 0.329 0.000 1.091 100 A CA -0.215 52.042 52.037 0.367 0.000 0.763 100 A CB 1.535 20.794 19.000 0.431 0.000 1.248 100 A HN 0.860 nan 8.150 nan 0.000 0.442 101 A N 1.341 124.294 122.820 0.222 0.000 2.301 101 A HA 0.723 5.044 4.320 0.003 0.000 0.312 101 A C 0.226 177.864 177.584 0.091 0.000 1.182 101 A CA -0.310 51.805 52.037 0.129 0.000 0.826 101 A CB 0.453 19.328 19.000 -0.208 0.000 1.134 101 A HN 0.909 nan 8.150 nan 0.000 0.501 102 S N 0.520 116.288 115.700 0.113 0.000 2.593 102 S HA 0.798 5.270 4.470 0.003 0.000 0.297 102 S C -0.130 174.514 174.600 0.075 0.000 1.112 102 S CA -0.559 57.700 58.200 0.098 0.000 1.043 102 S CB 1.546 64.809 63.200 0.105 0.000 1.054 102 S HN 0.997 nan 8.310 nan 0.000 0.516 103 S N 0.234 116.006 115.700 0.120 0.000 2.535 103 S HA 0.678 5.150 4.470 0.003 0.000 0.272 103 S C 0.003 174.711 174.600 0.180 0.000 1.149 103 S CA -0.526 57.766 58.200 0.153 0.000 0.888 103 S CB 0.929 64.278 63.200 0.248 0.000 1.110 103 S HN 0.906 nan 8.310 nan 0.000 0.463 104 G N 0.918 109.777 108.800 0.098 0.000 2.510 104 G HA2 0.403 4.365 3.960 0.003 0.000 0.280 104 G HA3 0.403 4.365 3.960 0.003 0.000 0.280 104 G C 1.086 175.909 174.900 -0.128 0.000 1.386 104 G CA 0.287 45.401 45.100 0.023 0.000 1.047 104 G HN 1.050 nan 8.290 nan 0.000 0.527 105 T N -2.711 111.634 114.554 -0.348 0.000 3.100 105 T HA 0.266 4.617 4.350 0.003 0.000 0.253 105 T C 1.288 175.754 174.700 -0.390 0.000 1.118 105 T CA 0.510 62.075 62.100 -0.890 0.000 1.058 105 T CB -0.121 68.392 68.868 -0.592 0.000 0.953 105 T HN 0.701 nan 8.240 nan 0.000 0.515 106 G N 0.623 109.349 108.800 -0.124 0.000 2.544 106 G HA2 0.313 4.275 3.960 0.003 0.000 0.242 106 G HA3 0.313 4.275 3.960 0.003 0.000 0.242 106 G C 0.922 175.873 174.900 0.086 0.000 1.247 106 G CA -0.062 45.034 45.100 -0.005 0.000 0.840 106 G HN 0.199 nan 8.290 nan 0.000 0.578 107 S N 0.685 116.445 115.700 0.099 0.000 2.370 107 S HA -0.188 4.284 4.470 0.003 0.000 0.226 107 S C 2.640 177.344 174.600 0.173 0.000 1.033 107 S CA 2.058 60.353 58.200 0.159 0.000 1.011 107 S CB -0.275 62.991 63.200 0.111 0.000 0.852 107 S HN 0.646 nan 8.310 nan 0.000 0.457 108 S N 0.332 116.100 115.700 0.113 0.000 2.383 108 S HA -0.107 4.365 4.470 0.003 0.000 0.227 108 S C 1.536 176.190 174.600 0.090 0.000 1.026 108 S CA 1.493 59.748 58.200 0.091 0.000 0.981 108 S CB -0.650 62.588 63.200 0.065 0.000 0.818 108 S HN 0.542 nan 8.310 nan 0.000 0.472 109 D N 0.280 120.739 120.400 0.100 0.000 2.097 109 D HA -0.065 4.577 4.640 0.003 0.000 0.195 109 D C 1.526 177.914 176.300 0.147 0.000 0.989 109 D CA 1.011 55.065 54.000 0.090 0.000 0.827 109 D CB -0.445 40.406 40.800 0.085 0.000 0.966 109 D HN 0.477 nan 8.370 nan 0.000 0.456 110 F N 1.643 121.657 119.950 0.107 0.000 2.146 110 F HA -0.113 4.415 4.527 0.003 0.000 0.298 110 F C 2.253 178.116 175.800 0.104 0.000 1.096 110 F CA 1.702 59.801 58.000 0.166 0.000 1.275 110 F CB -0.238 38.921 39.000 0.265 0.000 1.008 110 F HN -0.035 nan 8.300 nan 0.000 0.480 111 E N 0.379 120.596 120.200 0.028 0.000 2.077 111 E HA -0.324 4.028 4.350 0.003 0.000 0.193 111 E C 2.099 178.627 176.600 -0.120 0.000 0.989 111 E CA 1.538 57.893 56.400 -0.075 0.000 0.800 111 E CB -0.615 29.123 29.700 0.064 0.000 0.746 111 E HN 0.765 nan 8.360 nan 0.000 0.452 112 Q N 0.572 120.333 119.800 -0.065 0.000 2.224 112 Q HA -0.161 4.181 4.340 0.003 0.000 0.203 112 Q C 2.349 178.250 176.000 -0.164 0.000 0.970 112 Q CA 1.296 57.051 55.803 -0.079 0.000 0.865 112 Q CB -0.404 28.318 28.738 -0.028 0.000 0.922 112 Q HN 0.398 nan 8.270 nan 0.000 0.445 113 L N 1.044 122.146 121.223 -0.201 0.000 2.027 113 L HA -0.090 4.252 4.340 0.003 0.000 0.206 113 L C 2.166 178.817 176.870 -0.365 0.000 1.074 113 L CA 1.845 56.514 54.840 -0.285 0.000 0.745 113 L CB -0.401 41.529 42.059 -0.216 0.000 0.898 113 L HN 0.174 nan 8.230 nan 0.000 0.433 114 E N -0.520 119.448 120.200 -0.387 0.000 2.070 114 E HA -0.316 4.036 4.350 0.003 0.000 0.197 114 E C 2.148 178.648 176.600 -0.168 0.000 1.004 114 E CA 2.007 58.260 56.400 -0.246 0.000 0.805 114 E CB -0.171 29.351 29.700 -0.297 0.000 0.744 114 E HN 0.692 nan 8.360 nan 0.000 0.451 115 Q N 0.104 119.803 119.800 -0.168 0.000 2.061 115 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 115 Q C 2.311 178.210 176.000 -0.167 0.000 0.984 115 Q CA 1.286 57.016 55.803 -0.123 0.000 0.846 115 Q CB -0.168 28.517 28.738 -0.088 0.000 0.902 115 Q HN 0.341 nan 8.270 nan 0.000 0.421 116 I N 0.431 120.829 120.570 -0.285 0.000 2.179 116 I HA -0.289 3.883 4.170 0.003 0.000 0.242 116 I C 2.147 178.069 176.117 -0.324 0.000 1.088 116 I CA 1.111 62.154 61.300 -0.428 0.000 1.357 116 I CB -0.181 37.310 38.000 -0.849 0.000 1.051 116 I HN 0.188 nan 8.210 nan 0.000 0.409 117 L N 0.016 121.049 121.223 -0.318 0.000 2.141 117 L HA -0.166 4.176 4.340 0.003 0.000 0.209 117 L C 2.466 179.286 176.870 -0.083 0.000 1.094 117 L CA 1.273 55.963 54.840 -0.250 0.000 0.763 117 L CB -0.538 41.212 42.059 -0.513 0.000 0.908 117 L HN 0.280 nan 8.230 nan 0.000 0.437 118 E N 0.293 120.459 120.200 -0.056 0.000 2.047 118 E HA -0.191 4.161 4.350 0.003 0.000 0.191 118 E C 2.288 178.883 176.600 -0.008 0.000 0.987 118 E CA 1.185 57.586 56.400 0.001 0.000 0.799 118 E CB -0.119 29.582 29.700 0.002 0.000 0.752 118 E HN 0.471 nan 8.360 nan 0.000 0.449 119 A N 0.935 123.734 122.820 -0.034 0.000 2.015 119 A HA -0.040 4.282 4.320 0.003 0.000 0.219 119 A C 1.333 178.917 177.584 -0.001 0.000 1.163 119 A CA 0.704 52.733 52.037 -0.015 0.000 0.646 119 A CB -0.008 18.982 19.000 -0.017 0.000 0.806 119 A HN 0.140 nan 8.150 nan 0.000 0.448 120 I N 0.125 120.686 120.570 -0.015 0.000 2.698 120 I HA 0.195 4.367 4.170 0.003 0.000 0.276 120 I C -2.118 174.014 176.117 0.025 0.000 1.166 120 I CA -1.568 59.743 61.300 0.019 0.000 1.101 120 I CB 1.601 39.635 38.000 0.057 0.000 1.305 120 I HN 0.016 nan 8.210 nan 0.000 0.526 121 P HA -0.130 nan 4.420 nan 0.000 0.228 121 P C 1.022 178.339 177.300 0.029 0.000 1.151 121 P CA 1.144 64.267 63.100 0.040 0.000 0.770 121 P CB 0.379 32.096 31.700 0.030 0.000 0.786 122 Q N -0.467 119.357 119.800 0.038 0.000 2.297 122 Q HA 0.007 4.348 4.340 0.003 0.000 0.204 122 Q C 0.700 176.749 176.000 0.082 0.000 0.962 122 Q CA 0.521 56.351 55.803 0.045 0.000 0.879 122 Q CB -0.724 28.040 28.738 0.044 0.000 0.947 122 Q HN 0.119 nan 8.270 nan 0.000 0.462 123 V N 2.185 122.162 119.914 0.105 0.000 2.415 123 V HA 0.046 4.168 4.120 0.003 0.000 0.267 123 V C 0.719 176.883 176.094 0.118 0.000 1.042 123 V CA 0.197 62.590 62.300 0.155 0.000 1.000 123 V CB 0.846 32.741 31.823 0.119 0.000 1.015 123 V HN 0.144 nan 8.190 nan 0.000 0.478 124 K N 4.110 124.581 120.400 0.119 0.000 2.414 124 K HA 0.292 4.614 4.320 0.003 0.000 0.204 124 K C -0.789 175.699 176.600 -0.187 0.000 1.026 124 K CA 0.095 56.280 56.287 -0.171 0.000 1.108 124 K CB 0.560 32.924 32.500 -0.228 0.000 0.855 124 K HN 0.631 nan 8.250 nan 0.000 0.517 125 Y N -0.184 120.228 120.300 0.185 0.000 2.442 125 Y HA 0.484 5.036 4.550 0.003 0.000 0.344 125 Y C -0.118 175.851 175.900 0.115 0.000 0.976 125 Y CA -0.884 57.317 58.100 0.168 0.000 1.040 125 Y CB 1.894 40.546 38.460 0.321 0.000 1.228 125 Y HN -0.214 nan 8.280 nan 0.000 0.451 126 I N 2.669 123.347 120.570 0.180 0.000 2.465 126 I HA 0.347 4.519 4.170 0.003 0.000 0.291 126 I C -1.036 175.132 176.117 0.085 0.000 1.014 126 I CA -0.691 60.647 61.300 0.064 0.000 1.093 126 I CB 1.723 39.687 38.000 -0.059 0.000 1.267 126 I HN 0.608 nan 8.210 nan 0.000 0.431 127 C N 8.161 127.521 119.300 0.100 0.000 2.225 127 C HA 0.518 4.980 4.460 0.003 0.000 0.323 127 C C -0.048 175.025 174.990 0.139 0.000 1.164 127 C CA -0.631 58.446 59.018 0.097 0.000 1.565 127 C CB -1.009 26.790 27.740 0.097 0.000 2.124 127 C HN 0.617 nan 8.230 nan 0.000 0.461 128 L N 5.809 127.144 121.223 0.186 0.000 2.278 128 L HA 0.444 4.786 4.340 0.003 0.000 0.287 128 L C -0.198 176.876 176.870 0.340 0.000 1.072 128 L CA 0.375 55.417 54.840 0.337 0.000 0.819 128 L CB 0.524 42.828 42.059 0.409 0.000 1.176 128 L HN 0.608 nan 8.230 nan 0.000 0.435 129 D N 3.574 124.110 120.400 0.225 0.000 2.686 129 D HA 0.505 5.147 4.640 0.003 0.000 0.249 129 D C -1.037 175.228 176.300 -0.057 0.000 1.260 129 D CA -0.192 53.843 54.000 0.059 0.000 0.910 129 D CB 2.161 42.994 40.800 0.055 0.000 1.323 129 D HN 0.221 nan 8.370 nan 0.000 0.561 130 V N 0.784 120.542 119.914 -0.260 0.000 2.962 130 V HA 0.840 4.962 4.120 0.003 0.000 0.313 130 V C 1.232 177.191 176.094 -0.224 0.000 1.099 130 V CA -0.288 61.839 62.300 -0.288 0.000 0.971 130 V CB 1.197 32.722 31.823 -0.497 0.000 1.028 130 V HN 0.449 nan 8.190 nan 0.000 0.430 131 A N 2.072 124.811 122.820 -0.136 0.000 1.940 131 A HA -0.052 4.270 4.320 0.003 0.000 0.219 131 A C 1.196 178.733 177.584 -0.078 0.000 1.176 131 A CA 2.245 54.232 52.037 -0.083 0.000 0.631 131 A CB -0.676 18.292 19.000 -0.052 0.000 0.814 131 A HN 1.083 nan 8.150 nan 0.000 0.446 132 N N -0.589 118.046 118.700 -0.109 0.000 2.696 132 N HA 0.380 5.122 4.740 0.003 0.000 0.246 132 N C 0.551 175.990 175.510 -0.118 0.000 1.057 132 N CA 0.286 53.316 53.050 -0.033 0.000 0.867 132 N CB 0.809 39.301 38.487 0.009 0.000 1.141 132 N HN 0.049 nan 8.380 nan 0.000 0.517 133 G N 0.893 109.596 108.800 -0.161 0.000 2.776 133 G HA2 -0.136 3.826 3.960 0.003 0.000 0.209 133 G HA3 -0.136 3.826 3.960 0.003 0.000 0.209 133 G C 0.392 175.275 174.900 -0.029 0.000 1.145 133 G CA 0.392 45.353 45.100 -0.231 0.000 0.791 133 G HN 0.587 nan 8.290 nan 0.000 0.530 134 Y N 1.427 121.743 120.300 0.027 0.000 2.546 134 Y HA 0.108 4.659 4.550 0.003 0.000 0.287 134 Y C 1.942 177.893 175.900 0.084 0.000 1.158 134 Y CA 0.175 58.307 58.100 0.054 0.000 1.307 134 Y CB 0.288 38.758 38.460 0.017 0.000 1.036 134 Y HN 0.205 nan 8.280 nan 0.000 0.532 135 S N -0.229 115.601 115.700 0.216 0.000 2.565 135 S HA 0.028 4.500 4.470 0.003 0.000 0.274 135 S C 1.140 175.864 174.600 0.207 0.000 1.309 135 S CA -0.589 57.730 58.200 0.197 0.000 1.043 135 S CB 1.649 64.965 63.200 0.194 0.000 0.939 135 S HN 0.490 nan 8.310 nan 0.000 0.504 136 E N 1.058 121.353 120.200 0.158 0.000 2.118 136 E HA -0.293 4.059 4.350 0.003 0.000 0.195 136 E C 1.761 178.448 176.600 0.144 0.000 0.992 136 E CA 1.317 57.790 56.400 0.121 0.000 0.804 136 E CB -0.280 29.474 29.700 0.091 0.000 0.741 136 E HN 0.918 nan 8.360 nan 0.000 0.458 137 H N -0.660 118.465 119.070 0.091 0.000 2.321 137 H HA -0.213 4.345 4.556 0.003 0.000 0.295 137 H C 1.961 177.387 175.328 0.164 0.000 1.102 137 H CA 1.953 58.059 56.048 0.097 0.000 1.266 137 H CB -0.247 29.561 29.762 0.076 0.000 1.363 137 H HN 0.312 nan 8.280 nan 0.000 0.492 138 F N 0.989 121.000 119.950 0.101 0.000 2.146 138 F HA -0.136 4.393 4.527 0.004 0.000 0.298 138 F C 2.450 178.292 175.800 0.069 0.000 1.096 138 F CA 1.000 59.049 58.000 0.081 0.000 1.275 138 F CB -0.719 38.331 39.000 0.083 0.000 1.008 138 F HN -0.061 nan 8.300 nan 0.000 0.480 139 V N 0.674 120.575 119.914 -0.022 0.000 2.252 139 V HA -0.341 3.781 4.120 0.003 0.000 0.249 139 V C 2.292 178.288 176.094 -0.164 0.000 1.056 139 V CA 2.463 64.684 62.300 -0.132 0.000 1.022 139 V CB -0.753 31.049 31.823 -0.034 0.000 0.641 139 V HN 0.347 nan 8.190 nan 0.000 0.445 140 E N -0.894 119.242 120.200 -0.107 0.000 2.153 140 E HA -0.219 4.132 4.350 0.003 0.000 0.194 140 E C 2.027 178.530 176.600 -0.163 0.000 0.988 140 E CA 1.351 57.677 56.400 -0.124 0.000 0.811 140 E CB -0.218 29.427 29.700 -0.092 0.000 0.746 140 E HN 0.620 nan 8.360 nan 0.000 0.466 141 F N 1.363 121.106 119.950 -0.346 0.000 2.075 141 F HA -0.217 4.312 4.527 0.003 0.000 0.297 141 F C 2.154 177.756 175.800 -0.331 0.000 1.113 141 F CA 1.030 58.819 58.000 -0.353 0.000 1.218 141 F CB -0.458 38.353 39.000 -0.315 0.000 0.984 141 F HN -0.224 nan 8.300 nan 0.000 0.472 142 V N 1.000 120.635 119.914 -0.465 0.000 2.324 142 V HA -0.376 3.746 4.120 0.003 0.000 0.250 142 V C 2.436 178.318 176.094 -0.353 0.000 1.060 142 V CA 2.397 64.406 62.300 -0.485 0.000 1.042 142 V CB -0.728 30.806 31.823 -0.482 0.000 0.650 142 V HN 0.325 nan 8.190 nan 0.000 0.450 143 K N -0.446 119.787 120.400 -0.277 0.000 2.057 143 K HA -0.188 4.133 4.320 0.003 0.000 0.207 143 K C 1.917 178.386 176.600 -0.219 0.000 1.049 143 K CA 1.664 57.831 56.287 -0.200 0.000 0.931 143 K CB -0.370 32.039 32.500 -0.152 0.000 0.714 143 K HN 0.465 nan 8.250 nan 0.000 0.440 144 D N 0.545 120.772 120.400 -0.288 0.000 2.144 144 D HA -0.119 4.522 4.640 0.003 0.000 0.199 144 D C 1.942 178.051 176.300 -0.318 0.000 0.984 144 D CA 0.924 54.740 54.000 -0.306 0.000 0.834 144 D CB -0.089 40.488 40.800 -0.373 0.000 0.955 144 D HN -0.035 nan 8.370 nan 0.000 0.465 145 V N 0.905 120.584 119.914 -0.392 0.000 2.488 145 V HA -0.160 3.962 4.120 0.003 0.000 0.246 145 V C 2.440 178.511 176.094 -0.038 0.000 1.046 145 V CA 0.986 63.175 62.300 -0.184 0.000 1.053 145 V CB -0.324 31.329 31.823 -0.283 0.000 0.679 145 V HN 0.022 nan 8.190 nan 0.000 0.458 146 R N 1.340 121.780 120.500 -0.100 0.000 2.096 146 R HA -0.204 4.138 4.340 0.003 0.000 0.240 146 R C 2.177 178.450 176.300 -0.045 0.000 1.139 146 R CA 2.034 58.109 56.100 -0.043 0.000 0.952 146 R CB -0.700 29.560 30.300 -0.068 0.000 0.854 146 R HN 0.468 nan 8.270 nan 0.000 0.436 147 K N -0.596 119.746 120.400 -0.097 0.000 2.032 147 K HA -0.200 4.122 4.320 0.003 0.000 0.209 147 K C 2.183 178.696 176.600 -0.145 0.000 1.048 147 K CA 1.842 58.066 56.287 -0.106 0.000 0.927 147 K CB -0.177 32.249 32.500 -0.124 0.000 0.712 147 K HN 0.015 nan 8.250 nan 0.000 0.441 148 R N -0.248 120.114 120.500 -0.231 0.000 2.115 148 R HA -0.031 4.311 4.340 0.003 0.000 0.226 148 R C -0.084 175.812 176.300 -0.674 0.000 1.100 148 R CA 1.306 57.115 56.100 -0.485 0.000 0.980 148 R CB 0.149 30.096 30.300 -0.589 0.000 0.875 148 R HN 0.060 nan 8.270 nan 0.000 0.445 149 F N 0.788 120.714 119.950 -0.039 0.000 2.584 149 F HA 0.398 4.927 4.527 0.003 0.000 0.328 149 F C -1.735 174.094 175.800 0.049 0.000 1.407 149 F CA -2.490 55.496 58.000 -0.024 0.000 1.145 149 F CB 1.945 40.822 39.000 -0.205 0.000 1.440 149 F HN -0.012 nan 8.300 nan 0.000 0.580 150 P HA -0.166 nan 4.420 nan 0.000 0.222 150 P C 0.653 178.023 177.300 0.116 0.000 1.147 150 P CA 1.380 64.540 63.100 0.100 0.000 0.790 150 P CB 0.450 32.178 31.700 0.048 0.000 0.780 151 Q N -1.596 118.300 119.800 0.161 0.000 2.282 151 Q HA 0.085 4.426 4.340 0.003 0.000 0.206 151 Q C 0.247 176.257 176.000 0.017 0.000 0.878 151 Q CA 0.177 56.026 55.803 0.076 0.000 0.944 151 Q CB -0.562 28.193 28.738 0.028 0.000 1.100 151 Q HN 0.488 nan 8.270 nan 0.000 0.509 152 H N 0.866 119.945 119.070 0.016 0.000 2.582 152 H HA 0.226 4.784 4.556 0.003 0.000 0.345 152 H C -0.128 175.132 175.328 -0.114 0.000 1.104 152 H CA 0.383 56.388 56.048 -0.072 0.000 1.390 152 H CB 0.849 30.559 29.762 -0.086 0.000 1.461 152 H HN -0.184 nan 8.280 nan 0.000 0.551 153 T N 4.391 118.844 114.554 -0.168 0.000 2.794 153 T HA 0.290 4.642 4.350 0.003 0.000 0.296 153 T C 0.532 175.152 174.700 -0.133 0.000 0.949 153 T CA -0.290 61.660 62.100 -0.250 0.000 1.101 153 T CB -0.015 68.499 68.868 -0.591 0.000 0.905 153 T HN 0.341 nan 8.240 nan 0.000 0.516 154 I N 4.293 124.796 120.570 -0.113 0.000 2.330 154 I HA 0.316 4.488 4.170 0.003 0.000 0.289 154 I C 0.211 176.266 176.117 -0.103 0.000 1.001 154 I CA -0.529 60.732 61.300 -0.066 0.000 1.193 154 I CB 1.171 39.143 38.000 -0.046 0.000 1.345 154 I HN 0.431 nan 8.210 nan 0.000 0.461 155 M N 5.923 125.475 119.600 -0.082 0.000 2.216 155 M HA 0.646 5.128 4.480 0.003 0.000 0.356 155 M C -0.184 176.125 176.300 0.015 0.000 1.205 155 M CA -0.156 55.089 55.300 -0.092 0.000 1.122 155 M CB 1.530 34.045 32.600 -0.142 0.000 1.571 155 M HN 0.667 nan 8.290 nan 0.000 0.464 156 A N 2.307 125.156 122.820 0.048 0.000 2.459 156 A HA 0.951 5.273 4.320 0.003 0.000 0.296 156 A C -0.524 177.188 177.584 0.212 0.000 1.039 156 A CA -0.376 51.782 52.037 0.201 0.000 0.698 156 A CB 1.590 20.670 19.000 0.135 0.000 1.261 156 A HN 0.957 nan 8.150 nan 0.000 0.405 157 G N 0.808 109.764 108.800 0.259 0.000 2.495 157 G HA2 0.521 4.483 3.960 0.003 0.000 0.294 157 G HA3 0.521 4.483 3.960 0.003 0.000 0.294 157 G C -1.990 172.815 174.900 -0.159 0.000 1.397 157 G CA -0.751 44.386 45.100 0.063 0.000 0.790 157 G HN 0.684 nan 8.290 nan 0.000 0.486 158 N N -0.825 117.775 118.700 -0.166 0.000 2.370 158 N HA 0.788 5.529 4.740 0.003 0.000 0.303 158 N C -0.061 175.426 175.510 -0.039 0.000 1.103 158 N CA -0.300 52.715 53.050 -0.059 0.000 0.848 158 N CB 2.227 40.699 38.487 -0.026 0.000 1.235 158 N HN 0.964 nan 8.380 nan 0.000 0.496 159 V N -1.746 118.147 119.914 -0.035 0.000 3.182 159 V HA 0.722 4.844 4.120 0.003 0.000 0.308 159 V C 0.101 176.206 176.094 0.018 0.000 1.240 159 V CA -0.816 61.472 62.300 -0.020 0.000 1.063 159 V CB 1.677 33.267 31.823 -0.389 0.000 1.076 159 V HN 0.398 nan 8.190 nan 0.000 0.446 160 V N -2.360 117.590 119.914 0.059 0.000 3.337 160 V HA 0.500 4.622 4.120 0.003 0.000 0.307 160 V C 0.374 176.257 176.094 -0.351 0.000 1.505 160 V CA 0.678 62.881 62.300 -0.163 0.000 1.072 160 V CB -0.513 31.171 31.823 -0.233 0.000 0.929 160 V HN 1.326 nan 8.190 nan 0.000 0.455 161 T N -3.703 110.762 114.554 -0.149 0.000 2.903 161 T HA 0.672 5.023 4.350 0.003 0.000 0.299 161 T C 1.079 175.731 174.700 -0.081 0.000 1.093 161 T CA 0.202 62.214 62.100 -0.146 0.000 1.002 161 T CB 1.597 70.442 68.868 -0.038 0.000 1.127 161 T HN 0.259 nan 8.240 nan 0.000 0.488 162 G N 0.812 109.574 108.800 -0.062 0.000 2.408 162 G HA2 -0.162 3.800 3.960 0.003 0.000 0.217 162 G HA3 -0.162 3.800 3.960 0.003 0.000 0.217 162 G C 1.324 176.201 174.900 -0.038 0.000 1.150 162 G CA 0.914 45.984 45.100 -0.050 0.000 0.776 162 G HN 0.918 nan 8.290 nan 0.000 0.542 163 E N 0.218 120.409 120.200 -0.015 0.000 2.204 163 E HA -0.098 4.253 4.350 0.003 0.000 0.194 163 E C 2.122 178.700 176.600 -0.036 0.000 0.989 163 E CA 0.786 57.181 56.400 -0.008 0.000 0.824 163 E CB -0.391 29.323 29.700 0.022 0.000 0.756 163 E HN 0.316 nan 8.360 nan 0.000 0.477 164 M N 0.689 120.239 119.600 -0.083 0.000 2.394 164 M HA 0.044 4.526 4.480 0.003 0.000 0.266 164 M C 2.443 178.662 176.300 -0.135 0.000 1.098 164 M CA 0.313 55.513 55.300 -0.167 0.000 1.149 164 M CB -0.701 31.626 32.600 -0.455 0.000 1.369 164 M HN -0.018 nan 8.290 nan 0.000 0.450 165 V N 0.887 120.732 119.914 -0.114 0.000 2.252 165 V HA -0.310 3.812 4.120 0.003 0.000 0.249 165 V C 2.220 178.282 176.094 -0.054 0.000 1.056 165 V CA 2.013 64.266 62.300 -0.079 0.000 1.022 165 V CB -0.747 31.029 31.823 -0.078 0.000 0.641 165 V HN 0.485 nan 8.190 nan 0.000 0.445 166 E N -0.354 119.818 120.200 -0.047 0.000 2.031 166 E HA -0.276 4.076 4.350 0.003 0.000 0.193 166 E C 2.306 178.888 176.600 -0.030 0.000 0.994 166 E CA 1.433 57.815 56.400 -0.030 0.000 0.800 166 E CB -0.216 29.471 29.700 -0.022 0.000 0.752 166 E HN 0.704 nan 8.360 nan 0.000 0.447 167 E N 0.938 121.117 120.200 -0.036 0.000 2.058 167 E HA -0.223 4.129 4.350 0.003 0.000 0.194 167 E C 2.145 178.718 176.600 -0.046 0.000 0.997 167 E CA 0.959 57.338 56.400 -0.035 0.000 0.801 167 E CB -0.045 29.636 29.700 -0.031 0.000 0.746 167 E HN 0.184 nan 8.360 nan 0.000 0.450 168 L N 0.436 121.628 121.223 -0.053 0.000 2.083 168 L HA -0.175 4.167 4.340 0.003 0.000 0.209 168 L C 2.499 179.337 176.870 -0.053 0.000 1.083 168 L CA 0.840 55.642 54.840 -0.063 0.000 0.752 168 L CB -0.283 41.751 42.059 -0.042 0.000 0.899 168 L HN 0.253 nan 8.230 nan 0.000 0.433 169 I N -0.378 120.173 120.570 -0.032 0.000 2.252 169 I HA -0.274 3.898 4.170 0.003 0.000 0.245 169 I C 2.165 178.274 176.117 -0.014 0.000 1.102 169 I CA 1.256 62.549 61.300 -0.012 0.000 1.385 169 I CB -0.123 37.879 38.000 0.004 0.000 1.064 169 I HN 0.204 nan 8.210 nan 0.000 0.414 170 L N -0.258 120.954 121.223 -0.019 0.000 2.465 170 L HA -0.056 4.286 4.340 0.003 0.000 0.224 170 L C 1.908 178.759 176.870 -0.031 0.000 1.145 170 L CA 0.558 55.388 54.840 -0.018 0.000 0.834 170 L CB -0.355 41.695 42.059 -0.015 0.000 0.944 170 L HN 0.121 nan 8.230 nan 0.000 0.451 171 S N -0.560 115.111 115.700 -0.049 0.000 2.556 171 S HA 0.277 4.749 4.470 0.003 0.000 0.216 171 S C 1.406 175.956 174.600 -0.084 0.000 0.970 171 S CA 0.641 58.798 58.200 -0.071 0.000 0.912 171 S CB 0.789 63.932 63.200 -0.094 0.000 0.790 171 S HN 0.628 nan 8.310 nan 0.000 0.504 172 G N 0.977 109.740 108.800 -0.062 0.000 2.296 172 G HA2 -0.062 3.900 3.960 0.003 0.000 0.188 172 G HA3 -0.062 3.900 3.960 0.003 0.000 0.188 172 G C 0.177 175.048 174.900 -0.049 0.000 1.000 172 G CA -0.343 44.725 45.100 -0.054 0.000 0.672 172 G HN 0.718 nan 8.290 nan 0.000 0.483 173 A N 0.608 123.391 122.820 -0.061 0.000 2.462 173 A HA 0.551 4.873 4.320 0.003 0.000 0.243 173 A C 1.070 178.648 177.584 -0.010 0.000 1.076 173 A CA 0.894 52.902 52.037 -0.049 0.000 0.773 173 A CB 0.312 19.279 19.000 -0.055 0.000 1.010 173 A HN 0.195 nan 8.150 nan 0.000 0.493 174 D N 0.784 121.171 120.400 -0.022 0.000 2.216 174 D HA 0.121 4.763 4.640 0.003 0.000 0.208 174 D C 0.088 176.419 176.300 0.053 0.000 0.960 174 D CA 1.374 55.389 54.000 0.025 0.000 0.861 174 D CB 0.229 40.978 40.800 -0.085 0.000 0.985 174 D HN 0.551 nan 8.370 nan 0.000 0.493 175 I N 2.054 122.592 120.570 -0.054 0.000 2.478 175 I HA 0.183 4.354 4.170 0.003 0.000 0.287 175 I C -0.804 175.287 176.117 -0.043 0.000 1.042 175 I CA -0.691 60.581 61.300 -0.047 0.000 1.067 175 I CB 2.673 40.529 38.000 -0.240 0.000 1.233 175 I HN -0.277 nan 8.210 nan 0.000 0.431 176 I N 5.347 125.916 120.570 -0.002 0.000 2.331 176 I HA 0.282 4.454 4.170 0.003 0.000 0.292 176 I C 0.245 176.355 176.117 -0.011 0.000 0.998 176 I CA -0.641 60.656 61.300 -0.005 0.000 1.267 176 I CB 1.267 39.261 38.000 -0.011 0.000 1.386 176 I HN 0.572 nan 8.210 nan 0.000 0.476 177 K N 5.474 125.870 120.400 -0.008 0.000 2.285 177 K HA 0.446 4.768 4.320 0.003 0.000 0.286 177 K C -1.039 175.557 176.600 -0.008 0.000 1.072 177 K CA -0.299 55.981 56.287 -0.013 0.000 0.913 177 K CB 0.790 33.282 32.500 -0.014 0.000 1.067 177 K HN 0.413 nan 8.250 nan 0.000 0.479 178 V N 3.325 123.238 119.914 -0.002 0.000 2.398 178 V HA 0.738 4.859 4.120 0.003 0.000 0.286 178 V C 0.114 176.213 176.094 0.008 0.000 1.026 178 V CA -0.322 61.973 62.300 -0.008 0.000 0.868 178 V CB 1.236 33.051 31.823 -0.013 0.000 0.982 178 V HN 0.979 nan 8.190 nan 0.000 0.443 179 G N 5.535 114.340 108.800 0.009 0.000 2.196 179 G HA2 0.262 4.223 3.960 0.003 0.000 0.215 179 G HA3 0.262 4.223 3.960 0.003 0.000 0.215 179 G C -1.542 173.377 174.900 0.031 0.000 1.640 179 G CA -0.809 44.304 45.100 0.022 0.000 0.946 179 G HN 0.365 nan 8.290 nan 0.000 0.710 180 I N 2.428 123.024 120.570 0.043 0.000 2.420 180 I HA 0.585 4.757 4.170 0.003 0.000 0.282 180 I C 1.255 177.390 176.117 0.030 0.000 1.019 180 I CA 0.480 61.804 61.300 0.040 0.000 1.130 180 I CB 0.509 38.540 38.000 0.052 0.000 1.262 180 I HN 1.820 nan 8.210 nan 0.000 0.454 181 G N 7.943 116.753 108.800 0.017 0.000 2.199 181 G HA2 -0.173 3.789 3.960 0.003 0.000 0.254 181 G HA3 -0.173 3.789 3.960 0.003 0.000 0.254 181 G C -1.090 173.816 174.900 0.011 0.000 0.982 181 G CA 0.141 45.247 45.100 0.010 0.000 0.632 181 G HN 0.490 nan 8.290 nan 0.000 0.529 182 P HA 0.202 nan 4.420 nan 0.000 0.245 182 P C 1.316 178.644 177.300 0.047 0.000 1.206 182 P CA 1.091 64.201 63.100 0.018 0.000 0.781 182 P CB -0.079 31.627 31.700 0.009 0.000 0.994 183 G N 1.098 109.928 108.800 0.049 0.000 2.491 183 G HA2 0.144 4.106 3.960 0.003 0.000 0.238 183 G HA3 0.144 4.106 3.960 0.003 0.000 0.238 183 G C 1.232 176.177 174.900 0.074 0.000 1.277 183 G CA 0.243 45.386 45.100 0.071 0.000 0.851 183 G HN 0.195 nan 8.290 nan 0.000 0.573 184 S N 0.124 115.898 115.700 0.123 0.000 2.399 184 S HA -0.172 4.300 4.470 0.003 0.000 0.231 184 S C 1.702 176.356 174.600 0.090 0.000 1.022 184 S CA 1.485 59.767 58.200 0.136 0.000 0.983 184 S CB -0.265 63.067 63.200 0.220 0.000 0.803 184 S HN 1.261 nan 8.310 nan 0.000 0.480 185 V N -1.696 118.230 119.914 0.019 0.000 3.043 185 V HA 0.478 4.600 4.120 0.003 0.000 0.357 185 V C 0.454 176.503 176.094 -0.075 0.000 1.372 185 V CA -1.125 61.121 62.300 -0.091 0.000 1.214 185 V CB -1.196 30.425 31.823 -0.336 0.000 1.224 185 V HN 0.547 nan 8.190 nan 0.000 0.507 186 C N 2.314 121.598 119.300 -0.027 0.000 2.463 186 C HA 0.684 5.146 4.460 0.003 0.000 0.380 186 C C 1.727 176.708 174.990 -0.015 0.000 1.264 186 C CA 0.853 59.859 59.018 -0.020 0.000 2.161 186 C CB 1.097 28.835 27.740 -0.003 0.000 2.515 186 C HN 0.800 nan 8.230 nan 0.000 0.565 187 T N 0.325 114.868 114.554 -0.018 0.000 3.145 187 T HA 0.080 4.432 4.350 0.003 0.000 0.281 187 T C 1.148 175.838 174.700 -0.017 0.000 1.003 187 T CA 0.304 62.394 62.100 -0.017 0.000 0.901 187 T CB -0.182 68.675 68.868 -0.020 0.000 1.112 187 T HN 0.674 nan 8.240 nan 0.000 0.535 188 T N 2.504 117.048 114.554 -0.016 0.000 2.653 188 T HA -0.171 4.181 4.350 0.003 0.000 0.268 188 T C 2.038 176.727 174.700 -0.019 0.000 1.035 188 T CA 1.773 63.863 62.100 -0.017 0.000 1.154 188 T CB -0.211 68.649 68.868 -0.014 0.000 0.862 188 T HN 0.339 nan 8.240 nan 0.000 0.441 189 R N 0.741 121.231 120.500 -0.017 0.000 2.081 189 R HA 0.018 4.360 4.340 0.003 0.000 0.235 189 R C 2.558 178.845 176.300 -0.022 0.000 1.131 189 R CA 1.090 57.178 56.100 -0.020 0.000 0.960 189 R CB -0.031 30.257 30.300 -0.019 0.000 0.856 189 R HN 0.179 nan 8.270 nan 0.000 0.436 190 K N 0.247 120.635 120.400 -0.019 0.000 2.103 190 K HA -0.016 4.305 4.320 0.003 0.000 0.204 190 K C 1.697 178.284 176.600 -0.021 0.000 1.052 190 K CA 0.992 57.267 56.287 -0.020 0.000 0.945 190 K CB 0.096 32.586 32.500 -0.017 0.000 0.722 190 K HN 0.061 nan 8.250 nan 0.000 0.443 191 K N 0.254 120.641 120.400 -0.021 0.000 2.228 191 K HA -0.017 4.305 4.320 0.003 0.000 0.202 191 K C 1.901 178.487 176.600 -0.023 0.000 1.051 191 K CA 1.462 57.736 56.287 -0.022 0.000 0.960 191 K CB 0.082 32.569 32.500 -0.022 0.000 0.743 191 K HN 0.395 nan 8.250 nan 0.000 0.458 192 T N -5.155 109.384 114.554 -0.025 0.000 2.969 192 T HA 0.231 4.583 4.350 0.003 0.000 0.258 192 T C 1.334 176.016 174.700 -0.030 0.000 0.962 192 T CA 0.718 62.801 62.100 -0.028 0.000 0.903 192 T CB 0.637 69.487 68.868 -0.030 0.000 1.177 192 T HN 0.210 nan 8.240 nan 0.000 0.511 193 G N 1.238 110.020 108.800 -0.029 0.000 2.189 193 G HA2 -0.231 3.731 3.960 0.003 0.000 0.267 193 G HA3 -0.231 3.731 3.960 0.003 0.000 0.267 193 G C 0.066 174.945 174.900 -0.035 0.000 0.975 193 G CA 0.242 45.323 45.100 -0.032 0.000 0.644 193 G HN 0.809 nan 8.290 nan 0.000 0.537 194 V N 0.320 120.214 119.914 -0.034 0.000 2.481 194 V HA 0.861 4.983 4.120 0.003 0.000 0.286 194 V C 0.871 176.953 176.094 -0.020 0.000 1.042 194 V CA 0.731 63.010 62.300 -0.036 0.000 0.928 194 V CB 1.274 33.067 31.823 -0.050 0.000 0.986 194 V HN 1.444 nan 8.190 nan 0.000 0.462 195 G N 3.104 111.904 108.800 -0.000 0.000 2.321 195 G HA2 0.477 4.439 3.960 0.003 0.000 0.296 195 G HA3 0.477 4.439 3.960 0.003 0.000 0.296 195 G C -2.215 172.753 174.900 0.114 0.000 1.287 195 G CA -0.459 44.663 45.100 0.036 0.000 0.846 195 G HN 0.594 nan 8.290 nan 0.000 0.508 196 Y N -0.042 120.225 120.300 -0.056 0.000 2.357 196 Y HA 0.479 5.031 4.550 0.003 0.000 0.319 196 Y C -2.523 173.329 175.900 -0.080 0.000 1.225 196 Y CA -0.974 57.091 58.100 -0.058 0.000 1.095 196 Y CB 2.528 40.965 38.460 -0.038 0.000 1.302 196 Y HN 0.541 nan 8.280 nan 0.000 0.429 197 P HA 0.059 nan 4.420 nan 0.000 0.264 197 P C -0.015 177.260 177.300 -0.041 0.000 1.193 197 P CA 0.196 63.236 63.100 -0.100 0.000 0.763 197 P CB 1.165 32.758 31.700 -0.177 0.000 0.810 198 Q N 3.109 122.790 119.800 -0.199 0.000 2.119 198 Q HA -0.129 4.213 4.340 0.003 0.000 0.201 198 Q C 1.509 177.334 176.000 -0.291 0.000 0.972 198 Q CA 1.518 57.169 55.803 -0.254 0.000 0.847 198 Q CB -0.869 27.622 28.738 -0.413 0.000 0.903 198 Q HN 0.366 nan 8.270 nan 0.000 0.433 199 L N -0.341 120.617 121.223 -0.442 0.000 2.005 199 L HA -0.105 4.237 4.340 0.003 0.000 0.207 199 L C 2.159 178.988 176.870 -0.069 0.000 1.072 199 L CA 2.020 56.705 54.840 -0.258 0.000 0.744 199 L CB -0.905 40.971 42.059 -0.304 0.000 0.895 199 L HN 0.144 nan 8.230 nan 0.000 0.433 200 S N -0.222 115.452 115.700 -0.043 0.000 2.374 200 S HA -0.239 4.233 4.470 0.003 0.000 0.227 200 S C 2.097 176.782 174.600 0.143 0.000 1.037 200 S CA 1.246 59.490 58.200 0.073 0.000 1.024 200 S CB -0.712 62.542 63.200 0.089 0.000 0.861 200 S HN 0.656 nan 8.310 nan 0.000 0.456 201 A N 1.047 123.965 122.820 0.164 0.000 1.908 201 A HA -0.081 4.241 4.320 0.003 0.000 0.218 201 A C 2.360 179.933 177.584 -0.018 0.000 1.181 201 A CA 1.705 53.747 52.037 0.009 0.000 0.627 201 A CB -0.944 18.046 19.000 -0.017 0.000 0.818 201 A HN 0.354 nan 8.150 nan 0.000 0.445 202 V N -0.083 119.841 119.914 0.017 0.000 2.295 202 V HA -0.331 3.791 4.120 0.003 0.000 0.246 202 V C 2.663 178.783 176.094 0.043 0.000 1.049 202 V CA 2.331 64.655 62.300 0.040 0.000 1.024 202 V CB -0.745 31.138 31.823 0.101 0.000 0.648 202 V HN 0.591 nan 8.190 nan 0.000 0.447 203 M N -0.412 119.232 119.600 0.073 0.000 2.086 203 M HA -0.222 4.260 4.480 0.003 0.000 0.261 203 M C 2.280 178.600 176.300 0.034 0.000 1.067 203 M CA 2.199 57.550 55.300 0.085 0.000 1.116 203 M CB -0.560 32.113 32.600 0.121 0.000 1.348 203 M HN 0.403 nan 8.290 nan 0.000 0.407 204 E N 0.112 120.326 120.200 0.024 0.000 2.051 204 E HA -0.198 4.154 4.350 0.003 0.000 0.192 204 E C 1.966 178.535 176.600 -0.052 0.000 0.991 204 E CA 1.691 58.089 56.400 -0.005 0.000 0.799 204 E CB 0.051 29.749 29.700 -0.003 0.000 0.748 204 E HN 0.561 nan 8.360 nan 0.000 0.449 205 C N 0.493 119.748 119.300 -0.074 0.000 2.435 205 C HA 0.052 4.514 4.460 0.003 0.000 0.279 205 C C 2.814 177.706 174.990 -0.162 0.000 1.321 205 C CA 0.650 59.606 59.018 -0.103 0.000 1.752 205 C CB -0.961 26.723 27.740 -0.093 0.000 1.959 205 C HN 0.596 nan 8.230 nan 0.000 0.500 206 A N 1.148 123.854 122.820 -0.190 0.000 1.877 206 A HA -0.190 4.132 4.320 0.003 0.000 0.216 206 A C 1.774 179.046 177.584 -0.520 0.000 1.186 206 A CA 2.138 53.905 52.037 -0.451 0.000 0.620 206 A CB -0.587 18.263 19.000 -0.251 0.000 0.822 206 A HN 0.505 nan 8.150 nan 0.000 0.443 207 D N 0.177 120.460 120.400 -0.196 0.000 2.117 207 D HA -0.063 4.579 4.640 0.003 0.000 0.197 207 D C 2.238 178.490 176.300 -0.080 0.000 0.987 207 D CA 1.605 55.554 54.000 -0.085 0.000 0.829 207 D CB -0.526 40.265 40.800 -0.014 0.000 0.961 207 D HN 0.418 nan 8.370 nan 0.000 0.460 208 A N 0.949 123.714 122.820 -0.091 0.000 1.902 208 A HA -0.063 4.259 4.320 0.003 0.000 0.217 208 A C 2.294 179.837 177.584 -0.069 0.000 1.181 208 A CA 2.409 54.408 52.037 -0.063 0.000 0.623 208 A CB -0.729 18.234 19.000 -0.062 0.000 0.818 208 A HN 0.251 nan 8.150 nan 0.000 0.443 209 A N -0.910 121.832 122.820 -0.129 0.000 1.897 209 A HA -0.108 4.213 4.320 0.003 0.000 0.215 209 A C 1.906 179.485 177.584 -0.008 0.000 1.181 209 A CA 1.452 53.437 52.037 -0.087 0.000 0.620 209 A CB -0.970 17.960 19.000 -0.118 0.000 0.821 209 A HN 0.750 nan 8.150 nan 0.000 0.443 210 H N -0.972 118.055 119.070 -0.072 0.000 2.421 210 H HA -0.055 4.503 4.556 0.003 0.000 0.298 210 H C 2.314 177.609 175.328 -0.054 0.000 1.087 210 H CA 0.248 56.242 56.048 -0.089 0.000 1.330 210 H CB -0.035 29.691 29.762 -0.060 0.000 1.388 210 H HN 0.547 nan 8.280 nan 0.000 0.526 211 G N 0.679 109.527 108.800 0.079 0.000 2.479 211 G HA2 -0.196 3.766 3.960 0.003 0.000 0.220 211 G HA3 -0.196 3.766 3.960 0.003 0.000 0.220 211 G C 1.277 176.193 174.900 0.027 0.000 1.115 211 G CA 0.649 45.773 45.100 0.041 0.000 0.757 211 G HN 0.296 nan 8.290 nan 0.000 0.560 212 L N -0.694 120.542 121.223 0.023 0.000 2.728 212 L HA 0.226 4.567 4.340 0.003 0.000 0.238 212 L C 0.558 177.442 176.870 0.023 0.000 1.143 212 L CA -0.279 54.572 54.840 0.020 0.000 0.937 212 L CB 0.353 42.420 42.059 0.014 0.000 1.225 212 L HN -0.030 nan 8.230 nan 0.000 0.507 213 K N -0.107 120.300 120.400 0.012 0.000 3.160 213 K HA -0.159 4.163 4.320 0.003 0.000 0.280 213 K C 0.435 177.015 176.600 -0.032 0.000 1.154 213 K CA 0.765 57.043 56.287 -0.015 0.000 0.822 213 K CB -2.241 30.274 32.500 0.025 0.000 1.239 213 K HN 0.495 nan 8.250 nan 0.000 0.489 214 G N -0.732 108.046 108.800 -0.035 0.000 2.583 214 G HA2 0.622 4.583 3.960 0.003 0.000 0.280 214 G HA3 0.622 4.583 3.960 0.003 0.000 0.280 214 G C -0.674 174.102 174.900 -0.207 0.000 1.376 214 G CA -0.484 44.630 45.100 0.024 0.000 1.043 214 G HN 0.291 nan 8.290 nan 0.000 0.538 215 H N -1.993 117.153 119.070 0.126 0.000 2.946 215 H HA 0.599 5.157 4.556 0.003 0.000 0.365 215 H C -0.223 175.151 175.328 0.076 0.000 1.197 215 H CA -0.545 55.572 56.048 0.115 0.000 1.131 215 H CB 2.099 31.892 29.762 0.052 0.000 1.849 215 H HN 0.665 nan 8.280 nan 0.000 0.555 216 I N -1.029 119.672 120.570 0.218 0.000 2.934 216 I HA 0.638 4.810 4.170 0.003 0.000 0.306 216 I C -1.253 174.985 176.117 0.202 0.000 1.110 216 I CA -1.077 60.300 61.300 0.129 0.000 1.019 216 I CB 2.297 40.319 38.000 0.037 0.000 1.227 216 I HN 0.388 nan 8.210 nan 0.000 0.434 217 I N 2.779 123.409 120.570 0.100 0.000 2.362 217 I HA 0.263 4.434 4.170 0.003 0.000 0.289 217 I C 0.187 176.339 176.117 0.059 0.000 0.994 217 I CA -0.456 60.900 61.300 0.094 0.000 1.158 217 I CB 1.921 39.897 38.000 -0.039 0.000 1.315 217 I HN 0.653 nan 8.210 nan 0.000 0.451 218 S N 4.512 120.249 115.700 0.062 0.000 2.405 218 S HA 0.099 4.571 4.470 0.003 0.000 0.291 218 S C -0.456 174.175 174.600 0.052 0.000 1.137 218 S CA -0.386 57.849 58.200 0.058 0.000 1.061 218 S CB -0.095 63.149 63.200 0.073 0.000 1.001 218 S HN 0.523 nan 8.310 nan 0.000 0.507 219 D N 3.907 124.339 120.400 0.053 0.000 2.427 219 D HA 0.605 5.247 4.640 0.003 0.000 0.226 219 D C 0.248 176.591 176.300 0.073 0.000 1.076 219 D CA 0.785 54.815 54.000 0.050 0.000 0.849 219 D CB 0.506 41.324 40.800 0.030 0.000 1.052 219 D HN 0.919 nan 8.370 nan 0.000 0.515 220 G N 1.712 110.569 108.800 0.094 0.000 2.629 220 G HA2 0.422 4.384 3.960 0.003 0.000 0.686 220 G HA3 0.422 4.384 3.960 0.003 0.000 0.686 220 G C 0.685 175.691 174.900 0.177 0.000 1.232 220 G CA -0.008 45.160 45.100 0.113 0.000 0.803 220 G HN 1.347 nan 8.290 nan 0.000 0.638 221 G N -1.846 107.058 108.800 0.174 0.000 2.199 221 G HA2 -0.083 3.878 3.960 0.003 0.000 0.254 221 G HA3 -0.083 3.878 3.960 0.003 0.000 0.254 221 G C 0.949 176.048 174.900 0.331 0.000 0.982 221 G CA 0.962 46.205 45.100 0.239 0.000 0.632 221 G HN 1.992 nan 8.290 nan 0.000 0.529 222 C N 2.041 121.460 119.300 0.199 0.000 2.499 222 C HA 0.634 5.095 4.460 0.003 0.000 0.386 222 C C 1.677 176.681 174.990 0.024 0.000 1.293 222 C CA 0.526 59.550 59.018 0.010 0.000 1.884 222 C CB 0.844 28.511 27.740 -0.122 0.000 2.509 222 C HN 0.906 nan 8.230 nan 0.000 0.566 223 S N -0.073 115.634 115.700 0.011 0.000 2.733 223 S HA 0.274 4.746 4.470 0.003 0.000 0.247 223 S C 0.064 174.661 174.600 -0.005 0.000 1.043 223 S CA -0.174 58.036 58.200 0.017 0.000 1.066 223 S CB -0.409 62.818 63.200 0.045 0.000 1.045 223 S HN 0.978 nan 8.310 nan 0.000 0.586 224 C N -1.778 117.502 119.300 -0.033 0.000 3.318 224 C HA 0.708 5.170 4.460 0.003 0.000 0.322 224 C C -2.402 172.555 174.990 -0.054 0.000 1.398 224 C CA -1.539 57.461 59.018 -0.030 0.000 1.339 224 C CB 0.785 28.515 27.740 -0.016 0.000 1.668 224 C HN 0.037 nan 8.230 nan 0.000 0.462 225 P HA 0.031 nan 4.420 nan 0.000 0.216 225 P C 1.733 179.014 177.300 -0.031 0.000 1.150 225 P CA 2.763 65.848 63.100 -0.025 0.000 0.837 225 P CB -0.102 31.595 31.700 -0.005 0.000 0.786 226 G N -0.086 108.696 108.800 -0.029 0.000 2.440 226 G HA2 -0.273 3.689 3.960 0.003 0.000 0.218 226 G HA3 -0.273 3.689 3.960 0.003 0.000 0.218 226 G C 1.220 176.057 174.900 -0.106 0.000 1.154 226 G CA 1.047 46.131 45.100 -0.028 0.000 0.767 226 G HN 0.184 nan 8.290 nan 0.000 0.552 227 D N 0.208 120.483 120.400 -0.208 0.000 2.123 227 D HA -0.098 4.543 4.640 0.003 0.000 0.196 227 D C 2.778 178.700 176.300 -0.631 0.000 0.992 227 D CA 0.875 54.548 54.000 -0.545 0.000 0.833 227 D CB -0.478 40.001 40.800 -0.534 0.000 0.954 227 D HN 0.233 nan 8.370 nan 0.000 0.455 228 V N 1.418 121.131 119.914 -0.334 0.000 2.295 228 V HA -0.224 3.898 4.120 0.003 0.000 0.246 228 V C 2.560 178.583 176.094 -0.119 0.000 1.049 228 V CA 1.756 63.893 62.300 -0.270 0.000 1.024 228 V CB -0.894 30.863 31.823 -0.109 0.000 0.648 228 V HN 0.182 nan 8.190 nan 0.000 0.447 229 A N -0.002 122.840 122.820 0.036 0.000 1.908 229 A HA -0.273 4.049 4.320 0.003 0.000 0.218 229 A C 2.287 179.975 177.584 0.173 0.000 1.181 229 A CA 2.182 54.327 52.037 0.179 0.000 0.627 229 A CB -0.478 18.601 19.000 0.131 0.000 0.818 229 A HN 0.570 nan 8.150 nan 0.000 0.445 230 K N -0.320 120.122 120.400 0.071 0.000 2.097 230 K HA -0.041 4.281 4.320 0.003 0.000 0.206 230 K C 2.294 179.067 176.600 0.288 0.000 1.049 230 K CA 1.089 57.518 56.287 0.236 0.000 0.933 230 K CB -0.328 32.252 32.500 0.134 0.000 0.717 230 K HN 0.454 nan 8.250 nan 0.000 0.442 231 A N 0.969 123.813 122.820 0.039 0.000 1.877 231 A HA -0.142 4.180 4.320 0.003 0.000 0.216 231 A C 1.908 179.578 177.584 0.142 0.000 1.186 231 A CA 1.279 53.384 52.037 0.114 0.000 0.620 231 A CB -0.680 18.250 19.000 -0.117 0.000 0.822 231 A HN 0.162 nan 8.150 nan 0.000 0.443 232 F N 0.478 120.510 119.950 0.137 0.000 2.134 232 F HA -0.037 4.492 4.527 0.003 0.000 0.299 232 F C 2.658 178.543 175.800 0.141 0.000 1.097 232 F CA 0.903 58.979 58.000 0.127 0.000 1.264 232 F CB -1.110 37.940 39.000 0.082 0.000 1.001 232 F HN 0.268 nan 8.300 nan 0.000 0.479 233 G N -0.796 108.215 108.800 0.350 0.000 2.432 233 G HA2 -0.121 3.841 3.960 0.003 0.000 0.219 233 G HA3 -0.121 3.841 3.960 0.003 0.000 0.219 233 G C 1.752 176.785 174.900 0.221 0.000 1.135 233 G CA 0.693 45.914 45.100 0.202 0.000 0.767 233 G HN 0.452 nan 8.290 nan 0.000 0.550 234 A N -0.609 122.460 122.820 0.415 0.000 2.208 234 A HA 0.477 4.798 4.320 0.003 0.000 0.209 234 A C 1.907 179.650 177.584 0.265 0.000 1.161 234 A CA 1.399 53.689 52.037 0.421 0.000 0.782 234 A CB -0.263 18.995 19.000 0.430 0.000 0.816 234 A HN 1.527 nan 8.150 nan 0.000 0.477 235 G N -2.440 106.517 108.800 0.262 0.000 2.205 235 G HA2 0.193 4.154 3.960 0.003 0.000 0.180 235 G HA3 0.193 4.154 3.960 0.003 0.000 0.180 235 G C 0.369 175.458 174.900 0.315 0.000 1.004 235 G CA -0.012 45.255 45.100 0.279 0.000 0.670 235 G HN 1.443 nan 8.290 nan 0.000 0.496 236 A N 0.546 123.530 122.820 0.274 0.000 2.511 236 A HA 0.508 4.830 4.320 0.003 0.000 0.242 236 A C 1.238 179.046 177.584 0.373 0.000 1.069 236 A CA 0.954 53.139 52.037 0.247 0.000 0.763 236 A CB 0.283 19.355 19.000 0.120 0.000 1.001 236 A HN 0.236 nan 8.150 nan 0.000 0.498 237 D N 1.089 121.679 120.400 0.317 0.000 2.120 237 D HA 0.051 4.693 4.640 0.003 0.000 0.202 237 D C -0.104 176.278 176.300 0.136 0.000 0.972 237 D CA 1.501 55.627 54.000 0.211 0.000 0.837 237 D CB 0.044 40.803 40.800 -0.068 0.000 0.989 237 D HN 0.575 nan 8.370 nan 0.000 0.469 238 F N -0.133 119.964 119.950 0.244 0.000 2.579 238 F HA 0.446 4.974 4.527 0.003 0.000 0.324 238 F C -0.074 175.710 175.800 -0.025 0.000 1.058 238 F CA -1.168 56.944 58.000 0.188 0.000 0.944 238 F CB 2.095 41.088 39.000 -0.012 0.000 1.245 238 F HN -0.426 nan 8.300 nan 0.000 0.477 239 V N 2.789 122.750 119.914 0.078 0.000 2.588 239 V HA 0.411 4.533 4.120 0.003 0.000 0.304 239 V C -0.525 175.581 176.094 0.021 0.000 1.042 239 V CA -0.750 61.482 62.300 -0.113 0.000 0.877 239 V CB 1.875 33.420 31.823 -0.464 0.000 0.996 239 V HN 0.794 nan 8.190 nan 0.000 0.425 240 M N 5.860 125.471 119.600 0.019 0.000 2.336 240 M HA 0.681 5.163 4.480 0.003 0.000 0.342 240 M C -1.833 174.490 176.300 0.039 0.000 1.128 240 M CA -0.445 54.878 55.300 0.039 0.000 1.016 240 M CB 1.294 33.911 32.600 0.028 0.000 1.665 240 M HN 0.554 nan 8.290 nan 0.000 0.445 241 L N 4.468 125.720 121.223 0.048 0.000 2.356 241 L HA 0.574 4.916 4.340 0.003 0.000 0.277 241 L C 0.481 177.384 176.870 0.055 0.000 0.996 241 L CA -0.551 54.314 54.840 0.041 0.000 0.822 241 L CB 1.841 43.911 42.059 0.018 0.000 1.256 241 L HN 0.992 nan 8.230 nan 0.000 0.413 242 G N 1.336 110.185 108.800 0.081 0.000 2.728 242 G HA2 0.089 4.051 3.960 0.003 0.000 0.223 242 G HA3 0.089 4.051 3.960 0.003 0.000 0.223 242 G C 1.236 176.075 174.900 -0.102 0.000 1.379 242 G CA 0.739 45.909 45.100 0.117 0.000 0.870 242 G HN 0.742 nan 8.290 nan 0.000 0.591 243 G N 0.917 109.684 108.800 -0.056 0.000 2.469 243 G HA2 -0.230 3.732 3.960 0.003 0.000 0.220 243 G HA3 -0.230 3.732 3.960 0.003 0.000 0.220 243 G C 1.879 176.623 174.900 -0.261 0.000 1.136 243 G CA 1.120 46.031 45.100 -0.314 0.000 0.759 243 G HN 0.367 nan 8.290 nan 0.000 0.562 244 M N -0.300 119.239 119.600 -0.101 0.000 2.296 244 M HA 0.152 4.634 4.480 0.003 0.000 0.265 244 M C 2.021 178.330 176.300 0.013 0.000 1.064 244 M CA 0.931 56.206 55.300 -0.043 0.000 1.109 244 M CB -0.046 32.544 32.600 -0.018 0.000 1.396 244 M HN 0.147 nan 8.290 nan 0.000 0.430 245 L N -1.015 120.184 121.223 -0.040 0.000 2.616 245 L HA 0.290 4.632 4.340 0.003 0.000 0.229 245 L C 1.110 178.013 176.870 0.054 0.000 1.110 245 L CA -0.719 54.136 54.840 0.025 0.000 0.884 245 L CB -0.302 41.735 42.059 -0.038 0.000 1.115 245 L HN 0.078 nan 8.230 nan 0.000 0.481 246 A N -0.071 122.591 122.820 -0.263 0.000 2.346 246 A HA 0.471 4.793 4.320 0.003 0.000 0.252 246 A C 1.394 178.821 177.584 -0.261 0.000 1.089 246 A CA 0.633 52.420 52.037 -0.416 0.000 0.797 246 A CB 0.007 18.227 19.000 -1.301 0.000 1.047 246 A HN 0.474 nan 8.150 nan 0.000 0.494 247 G N -0.355 108.346 108.800 -0.164 0.000 2.159 247 G HA2 -0.200 3.762 3.960 0.003 0.000 0.256 247 G HA3 -0.200 3.762 3.960 0.003 0.000 0.256 247 G C 0.081 174.795 174.900 -0.310 0.000 0.977 247 G CA 0.879 45.873 45.100 -0.177 0.000 0.652 247 G HN 1.156 nan 8.290 nan 0.000 0.531 248 H N -0.412 118.611 119.070 -0.078 0.000 2.559 248 H HA 0.649 5.208 4.556 0.005 0.000 0.343 248 H C 1.717 177.096 175.328 0.085 0.000 1.209 248 H CA 0.148 56.111 56.048 -0.140 0.000 1.287 248 H CB 1.257 30.955 29.762 -0.106 0.000 1.650 248 H HN 0.048 nan 8.280 nan 0.000 0.567 249 S N 0.392 116.242 115.700 0.251 0.000 2.374 249 S HA -0.196 4.276 4.470 0.003 0.000 0.227 249 S C 1.410 176.147 174.600 0.228 0.000 1.037 249 S CA 1.791 60.194 58.200 0.339 0.000 1.024 249 S CB -0.172 63.191 63.200 0.271 0.000 0.861 249 S HN 0.607 nan 8.310 nan 0.000 0.456 250 E N 1.339 121.647 120.200 0.179 0.000 2.358 250 E HA 0.128 4.480 4.350 0.003 0.000 0.195 250 E C 0.435 177.112 176.600 0.128 0.000 1.010 250 E CA 0.042 56.523 56.400 0.134 0.000 0.856 250 E CB 0.043 29.797 29.700 0.089 0.000 0.795 250 E HN 0.272 nan 8.360 nan 0.000 0.504 251 S N 0.496 116.285 115.700 0.147 0.000 2.576 251 S HA 0.428 4.900 4.470 0.003 0.000 0.276 251 S C 0.717 175.389 174.600 0.119 0.000 1.339 251 S CA -0.356 57.914 58.200 0.118 0.000 1.039 251 S CB 1.227 64.490 63.200 0.106 0.000 0.902 251 S HN 0.311 nan 8.310 nan 0.000 0.516 252 G N 0.194 109.049 108.800 0.093 0.000 2.570 252 G HA2 0.546 4.508 3.960 0.003 0.000 0.276 252 G HA3 0.546 4.508 3.960 0.003 0.000 0.276 252 G C 0.364 175.320 174.900 0.093 0.000 1.346 252 G CA -0.117 45.032 45.100 0.082 0.000 1.034 252 G HN 1.416 nan 8.290 nan 0.000 0.512 253 G N -1.548 107.315 108.800 0.106 0.000 2.895 253 G HA2 0.090 4.051 3.960 0.003 0.000 0.686 253 G HA3 0.090 4.051 3.960 0.003 0.000 0.686 253 G C -0.290 174.692 174.900 0.137 0.000 1.108 253 G CA 0.171 45.366 45.100 0.159 0.000 0.761 253 G HN 0.867 nan 8.290 nan 0.000 0.611 254 E N 0.949 121.229 120.200 0.133 0.000 2.384 254 E HA 0.318 4.670 4.350 0.003 0.000 0.266 254 E C 0.809 177.457 176.600 0.081 0.000 1.012 254 E CA -0.764 55.687 56.400 0.083 0.000 0.901 254 E CB 0.528 30.262 29.700 0.057 0.000 0.967 254 E HN 0.567 nan 8.360 nan 0.000 0.435 255 L N 7.114 128.362 121.223 0.041 0.000 2.361 255 L HA 0.286 4.627 4.340 0.003 0.000 0.278 255 L C -0.872 176.005 176.870 0.013 0.000 1.113 255 L CA 0.123 54.964 54.840 0.000 0.000 0.849 255 L CB 0.036 42.036 42.059 -0.097 0.000 1.155 255 L HN 0.672 nan 8.230 nan 0.000 0.452 256 I N 5.444 126.050 120.570 0.060 0.000 2.410 256 I HA 0.267 4.439 4.170 0.003 0.000 0.286 256 I C -0.212 175.976 176.117 0.118 0.000 1.009 256 I CA -0.490 60.859 61.300 0.081 0.000 1.111 256 I CB 1.795 39.853 38.000 0.097 0.000 1.262 256 I HN 0.529 nan 8.210 nan 0.000 0.443 257 E N 7.808 128.044 120.200 0.061 0.000 2.092 257 E HA 0.472 4.824 4.350 0.003 0.000 0.271 257 E C -0.722 175.926 176.600 0.081 0.000 0.919 257 E CA -0.713 55.723 56.400 0.060 0.000 0.760 257 E CB 1.386 31.084 29.700 -0.003 0.000 1.106 257 E HN 0.527 nan 8.360 nan 0.000 0.408 258 R N 1.899 122.485 120.500 0.144 0.000 2.626 258 R HA 0.300 4.642 4.340 0.003 0.000 0.274 258 R C -1.089 175.294 176.300 0.138 0.000 1.031 258 R CA -0.748 55.417 56.100 0.109 0.000 0.898 258 R CB 0.991 31.333 30.300 0.069 0.000 1.222 258 R HN 0.171 nan 8.270 nan 0.000 0.455 259 D N 1.672 122.119 120.400 0.079 0.000 2.751 259 D HA -0.179 4.463 4.640 0.003 0.000 0.233 259 D C 0.868 177.210 176.300 0.069 0.000 1.149 259 D CA 2.152 56.194 54.000 0.071 0.000 0.682 259 D CB -1.137 39.712 40.800 0.081 0.000 1.068 259 D HN 1.160 nan 8.370 nan 0.000 0.429 260 G N -0.718 108.112 108.800 0.051 0.000 2.168 260 G HA2 -0.378 3.584 3.960 0.003 0.000 0.257 260 G HA3 -0.378 3.584 3.960 0.003 0.000 0.257 260 G C 0.293 175.202 174.900 0.016 0.000 0.997 260 G CA 1.093 46.210 45.100 0.028 0.000 0.708 260 G HN 0.529 nan 8.290 nan 0.000 0.520 261 K N -0.612 119.808 120.400 0.034 0.000 2.395 261 K HA 0.614 4.936 4.320 0.003 0.000 0.247 261 K C -0.228 176.302 176.600 -0.117 0.000 0.973 261 K CA -0.913 55.331 56.287 -0.073 0.000 0.828 261 K CB 1.630 34.057 32.500 -0.122 0.000 1.272 261 K HN 0.102 nan 8.250 nan 0.000 0.439 262 K N 1.840 122.085 120.400 -0.258 0.000 2.206 262 K HA 0.389 4.711 4.320 0.003 0.000 0.264 262 K C -1.224 175.162 176.600 -0.358 0.000 0.967 262 K CA -0.592 55.574 56.287 -0.201 0.000 0.844 262 K CB 0.979 33.383 32.500 -0.160 0.000 1.099 262 K HN 0.376 nan 8.250 nan 0.000 0.441 263 Y N 0.629 120.954 120.300 0.042 0.000 2.570 263 Y HA 0.424 4.974 4.550 -0.000 0.000 0.345 263 Y C -0.070 175.879 175.900 0.082 0.000 1.014 263 Y CA -1.094 57.050 58.100 0.074 0.000 1.063 263 Y CB 1.780 40.271 38.460 0.052 0.000 1.272 263 Y HN 0.157 nan 8.280 nan 0.000 0.477 264 K N 2.193 122.759 120.400 0.278 0.000 2.378 264 K HA 0.460 4.782 4.320 0.003 0.000 0.252 264 K C -1.153 175.577 176.600 0.217 0.000 0.931 264 K CA -0.776 55.640 56.287 0.215 0.000 0.794 264 K CB 2.520 35.144 32.500 0.207 0.000 1.181 264 K HN 0.601 nan 8.250 nan 0.000 0.425 265 L N 2.649 123.995 121.223 0.206 0.000 2.456 265 L HA 0.288 4.630 4.340 0.003 0.000 0.272 265 L C -0.026 177.032 176.870 0.312 0.000 1.189 265 L CA 0.080 55.072 54.840 0.253 0.000 0.846 265 L CB 0.087 42.308 42.059 0.269 0.000 1.111 265 L HN 0.521 nan 8.230 nan 0.000 0.475 266 F N 4.246 124.261 119.950 0.108 0.000 2.574 266 F HA 0.559 5.087 4.527 0.002 0.000 0.313 266 F C -1.176 174.649 175.800 0.042 0.000 1.130 266 F CA -0.755 57.220 58.000 -0.041 0.000 0.936 266 F CB 1.430 40.416 39.000 -0.023 0.000 1.219 266 F HN 0.387 nan 8.300 nan 0.000 0.445 267 Y N 2.891 122.871 120.300 -0.534 0.000 2.552 267 Y HA 0.740 5.292 4.550 0.002 0.000 0.337 267 Y C -0.307 175.301 175.900 -0.487 0.000 1.094 267 Y CA -1.653 56.184 58.100 -0.439 0.000 1.028 267 Y CB 0.654 38.998 38.460 -0.193 0.000 1.321 267 Y HN 0.776 nan 8.280 nan 0.000 0.456 268 G N 2.337 111.025 108.800 -0.187 0.000 2.491 268 G HA2 0.289 4.251 3.960 0.003 0.000 0.242 268 G HA3 0.289 4.251 3.960 0.003 0.000 0.242 268 G C 0.354 175.273 174.900 0.031 0.000 1.266 268 G CA -0.754 44.266 45.100 -0.134 0.000 0.844 268 G HN 0.717 nan 8.290 nan 0.000 0.571 269 M N 1.674 121.283 119.600 0.014 0.000 2.557 269 M HA -0.007 4.475 4.480 0.003 0.000 0.259 269 M C 2.195 178.539 176.300 0.073 0.000 1.086 269 M CA 0.743 56.093 55.300 0.082 0.000 1.096 269 M CB -0.472 32.165 32.600 0.061 0.000 1.424 269 M HN 0.626 nan 8.290 nan 0.000 0.488 270 S N -1.188 114.531 115.700 0.033 0.000 2.575 270 S HA 0.157 4.628 4.470 0.003 0.000 0.237 270 S C 0.675 175.277 174.600 0.003 0.000 0.975 270 S CA -0.434 57.777 58.200 0.018 0.000 0.960 270 S CB -0.416 62.785 63.200 0.001 0.000 0.822 270 S HN 0.386 nan 8.310 nan 0.000 0.472 271 S N 1.197 116.903 115.700 0.010 0.000 2.584 271 S HA 0.263 4.735 4.470 0.003 0.000 0.270 271 S C 1.034 175.604 174.600 -0.050 0.000 1.346 271 S CA -0.532 57.656 58.200 -0.020 0.000 1.018 271 S CB 0.569 63.764 63.200 -0.010 0.000 0.899 271 S HN 0.274 nan 8.310 nan 0.000 0.542 272 E N 0.869 121.027 120.200 -0.070 0.000 2.118 272 E HA -0.210 4.142 4.350 0.003 0.000 0.195 272 E C 1.748 178.257 176.600 -0.150 0.000 0.992 272 E CA 1.356 57.702 56.400 -0.090 0.000 0.804 272 E CB -0.374 29.276 29.700 -0.082 0.000 0.741 272 E HN 0.870 nan 8.360 nan 0.000 0.458 273 M N 0.497 119.969 119.600 -0.213 0.000 2.080 273 M HA -0.203 4.279 4.480 0.003 0.000 0.260 273 M C 2.187 178.202 176.300 -0.476 0.000 1.068 273 M CA 2.093 57.163 55.300 -0.384 0.000 1.109 273 M CB -0.056 32.213 32.600 -0.551 0.000 1.342 273 M HN 0.087 nan 8.290 nan 0.000 0.405 274 A N 0.299 122.915 122.820 -0.339 0.000 1.873 274 A HA -0.157 4.165 4.320 0.003 0.000 0.215 274 A C 2.062 179.609 177.584 -0.061 0.000 1.186 274 A CA 1.839 53.799 52.037 -0.129 0.000 0.616 274 A CB -0.676 18.433 19.000 0.181 0.000 0.823 274 A HN 0.637 nan 8.150 nan 0.000 0.442 275 M N -0.639 118.939 119.600 -0.037 0.000 2.086 275 M HA -0.169 4.313 4.480 0.003 0.000 0.261 275 M C 2.318 178.578 176.300 -0.066 0.000 1.067 275 M CA 1.984 57.279 55.300 -0.008 0.000 1.116 275 M CB -0.350 32.242 32.600 -0.013 0.000 1.348 275 M HN 0.420 nan 8.290 nan 0.000 0.407 276 K N 0.884 121.206 120.400 -0.130 0.000 2.103 276 K HA -0.221 4.101 4.320 0.003 0.000 0.207 276 K C 1.994 178.469 176.600 -0.209 0.000 1.048 276 K CA 1.528 57.726 56.287 -0.148 0.000 0.930 276 K CB -0.088 32.314 32.500 -0.164 0.000 0.716 276 K HN 0.238 nan 8.250 nan 0.000 0.444 277 K N -0.771 119.417 120.400 -0.353 0.000 2.103 277 K HA -0.080 4.242 4.320 0.003 0.000 0.204 277 K C 0.210 176.454 176.600 -0.594 0.000 1.052 277 K CA 0.909 56.857 56.287 -0.564 0.000 0.945 277 K CB 0.090 32.059 32.500 -0.886 0.000 0.722 277 K HN 0.050 nan 8.250 nan 0.000 0.443 288 S N 0.949 116.635 115.700 -0.023 0.000 2.537 288 S HA 0.538 5.010 4.470 0.003 0.000 0.275 288 S C 0.319 174.906 174.600 -0.022 0.000 1.272 288 S CA -0.085 58.102 58.200 -0.023 0.000 1.050 288 S CB 0.763 63.946 63.200 -0.028 0.000 0.961 288 S HN 0.601 nan 8.310 nan 0.000 0.496 289 E N 2.429 122.617 120.200 -0.020 0.000 2.789 289 E HA 0.285 4.637 4.350 0.003 0.000 0.208 289 E C 0.200 176.786 176.600 -0.022 0.000 0.988 289 E CA -0.378 56.010 56.400 -0.021 0.000 1.092 289 E CB 0.907 30.595 29.700 -0.020 0.000 1.066 289 E HN 0.697 nan 8.360 nan 0.000 0.465 290 G N 1.337 110.122 108.800 -0.025 0.000 2.619 290 G HA2 0.503 4.465 3.960 0.003 0.000 0.296 290 G HA3 0.503 4.465 3.960 0.003 0.000 0.296 290 G C -0.952 173.928 174.900 -0.035 0.000 1.334 290 G CA -0.624 44.456 45.100 -0.033 0.000 0.934 290 G HN 0.020 nan 8.290 nan 0.000 0.476 291 K N -1.061 119.312 120.400 -0.045 0.000 2.349 291 K HA 0.817 5.138 4.320 0.003 0.000 0.243 291 K C -1.147 175.433 176.600 -0.033 0.000 1.058 291 K CA -0.737 55.529 56.287 -0.036 0.000 0.871 291 K CB 1.935 34.418 32.500 -0.028 0.000 1.337 291 K HN 0.341 nan 8.250 nan 0.000 0.469 292 T N 1.005 115.551 114.554 -0.013 0.000 2.829 292 T HA 0.495 4.847 4.350 0.003 0.000 0.280 292 T C -0.718 174.002 174.700 0.032 0.000 0.999 292 T CA -0.683 61.432 62.100 0.025 0.000 0.983 292 T CB 1.390 70.261 68.868 0.005 0.000 0.968 292 T HN 0.534 nan 8.240 nan 0.000 0.446 293 V N 0.416 120.376 119.914 0.078 0.000 3.102 293 V HA 0.727 4.849 4.120 0.003 0.000 0.312 293 V C -0.912 175.264 176.094 0.137 0.000 1.135 293 V CA -1.136 61.224 62.300 0.100 0.000 1.022 293 V CB 2.240 34.147 31.823 0.140 0.000 1.056 293 V HN 0.822 nan 8.190 nan 0.000 0.436 294 E N 1.030 121.292 120.200 0.105 0.000 2.129 294 E HA 0.582 4.933 4.350 0.003 0.000 0.268 294 E C -1.387 175.353 176.600 0.232 0.000 0.900 294 E CA -0.601 55.879 56.400 0.132 0.000 0.755 294 E CB 2.249 31.924 29.700 -0.041 0.000 1.117 294 E HN 0.616 nan 8.360 nan 0.000 0.410 295 V N 5.330 125.396 119.914 0.253 0.000 2.407 295 V HA 0.222 4.344 4.120 0.003 0.000 0.278 295 V C -2.175 174.041 176.094 0.203 0.000 1.037 295 V CA -2.223 60.189 62.300 0.188 0.000 0.900 295 V CB 1.139 33.008 31.823 0.077 0.000 0.983 295 V HN 0.561 nan 8.190 nan 0.000 0.459 296 P HA -0.027 nan 4.420 nan 0.000 0.261 296 P C -0.409 176.861 177.300 -0.049 0.000 1.183 296 P CA 0.013 63.065 63.100 -0.079 0.000 0.761 296 P CB 0.100 31.747 31.700 -0.089 0.000 0.785 297 F N 4.327 124.160 119.950 -0.195 0.000 2.572 297 F HA 0.009 4.537 4.527 0.002 0.000 0.370 297 F C 1.205 176.902 175.800 -0.170 0.000 1.103 297 F CA 0.534 58.443 58.000 -0.153 0.000 1.286 297 F CB 0.572 39.501 39.000 -0.119 0.000 1.105 297 F HN 0.280 nan 8.300 nan 0.000 0.583 298 K N 4.189 124.038 120.400 -0.918 0.000 2.360 298 K HA 0.370 4.692 4.320 0.003 0.000 0.196 298 K C 1.004 177.131 176.600 -0.788 0.000 1.049 298 K CA 0.310 56.154 56.287 -0.739 0.000 1.049 298 K CB 0.262 32.285 32.500 -0.795 0.000 0.881 298 K HN 0.990 nan 8.250 nan 0.000 0.542 299 G N 2.125 110.046 108.800 -1.465 0.000 2.512 299 G HA2 -0.225 3.737 3.960 0.003 0.000 0.240 299 G HA3 -0.225 3.737 3.960 0.003 0.000 0.240 299 G C -1.266 173.504 174.900 -0.218 0.000 1.246 299 G CA -0.410 44.260 45.100 -0.717 0.000 0.919 299 G HN 0.201 nan 8.290 nan 0.000 0.577 300 D N 0.394 120.782 120.400 -0.021 0.000 2.351 300 D HA 0.332 4.974 4.640 0.003 0.000 0.251 300 D C 1.433 177.771 176.300 0.063 0.000 1.137 300 D CA 0.174 54.211 54.000 0.062 0.000 0.879 300 D CB 1.724 42.565 40.800 0.069 0.000 1.181 300 D HN 0.490 nan 8.370 nan 0.000 0.448 301 V N 2.861 122.728 119.914 -0.079 0.000 2.720 301 V HA -0.209 3.913 4.120 0.003 0.000 0.256 301 V C 2.079 178.029 176.094 -0.240 0.000 1.082 301 V CA 1.850 63.875 62.300 -0.459 0.000 1.101 301 V CB -0.259 31.241 31.823 -0.539 0.000 0.693 301 V HN 0.606 nan 8.190 nan 0.000 0.479 302 E N -0.653 119.512 120.200 -0.058 0.000 2.097 302 E HA -0.342 4.010 4.350 0.003 0.000 0.196 302 E C 2.187 178.738 176.600 -0.081 0.000 1.000 302 E CA 1.800 58.192 56.400 -0.014 0.000 0.804 302 E CB -0.365 29.441 29.700 0.177 0.000 0.740 302 E HN 0.842 nan 8.360 nan 0.000 0.454 303 H N -0.273 118.751 119.070 -0.076 0.000 2.387 303 H HA -0.071 4.487 4.556 0.003 0.000 0.299 303 H C 1.824 177.094 175.328 -0.098 0.000 1.090 303 H CA 1.869 57.881 56.048 -0.060 0.000 1.332 303 H CB 0.073 29.822 29.762 -0.021 0.000 1.386 303 H HN 0.170 nan 8.280 nan 0.000 0.516 304 T N 1.796 116.332 114.554 -0.029 0.000 2.777 304 T HA -0.083 4.269 4.350 0.003 0.000 0.266 304 T C 2.203 176.780 174.700 -0.206 0.000 1.040 304 T CA 1.007 63.067 62.100 -0.067 0.000 1.141 304 T CB -0.034 68.836 68.868 0.004 0.000 0.868 304 T HN 0.182 nan 8.240 nan 0.000 0.444 305 I N 1.516 121.894 120.570 -0.320 0.000 2.163 305 I HA -0.118 4.054 4.170 0.003 0.000 0.243 305 I C 2.494 178.360 176.117 -0.419 0.000 1.085 305 I CA 1.439 62.482 61.300 -0.428 0.000 1.347 305 I CB -1.121 36.416 38.000 -0.772 0.000 1.044 305 I HN 0.226 nan 8.210 nan 0.000 0.408 306 R N 0.383 120.613 120.500 -0.450 0.000 2.091 306 R HA -0.229 4.113 4.340 0.003 0.000 0.238 306 R C 2.035 178.201 176.300 -0.223 0.000 1.136 306 R CA 1.897 57.823 56.100 -0.291 0.000 0.959 306 R CB -0.425 29.741 30.300 -0.223 0.000 0.856 306 R HN 0.360 nan 8.270 nan 0.000 0.437 307 D N 0.483 120.723 120.400 -0.266 0.000 2.104 307 D HA -0.142 4.500 4.640 0.003 0.000 0.194 307 D C 1.730 177.968 176.300 -0.104 0.000 0.994 307 D CA 1.254 55.144 54.000 -0.183 0.000 0.830 307 D CB 0.019 40.719 40.800 -0.167 0.000 0.959 307 D HN 0.143 nan 8.370 nan 0.000 0.452 308 I N -0.044 120.463 120.570 -0.105 0.000 2.163 308 I HA -0.228 3.944 4.170 0.003 0.000 0.240 308 I C 2.386 178.485 176.117 -0.029 0.000 1.081 308 I CA 0.692 61.959 61.300 -0.055 0.000 1.353 308 I CB -0.231 37.737 38.000 -0.054 0.000 1.054 308 I HN 0.103 nan 8.210 nan 0.000 0.407 309 L N 0.331 121.521 121.223 -0.056 0.000 2.083 309 L HA -0.118 4.224 4.340 0.003 0.000 0.209 309 L C 2.690 179.553 176.870 -0.013 0.000 1.083 309 L CA 1.504 56.332 54.840 -0.020 0.000 0.752 309 L CB -1.295 40.749 42.059 -0.025 0.000 0.899 309 L HN 0.340 nan 8.230 nan 0.000 0.433 310 G N -0.029 108.752 108.800 -0.032 0.000 2.418 310 G HA2 -0.175 3.787 3.960 0.003 0.000 0.217 310 G HA3 -0.175 3.787 3.960 0.003 0.000 0.217 310 G C 1.596 176.497 174.900 0.002 0.000 1.158 310 G CA 0.739 45.827 45.100 -0.020 0.000 0.771 310 G HN 0.469 nan 8.290 nan 0.000 0.545 311 G N 1.141 109.945 108.800 0.006 0.000 2.446 311 G HA2 -0.188 3.774 3.960 0.003 0.000 0.217 311 G HA3 -0.188 3.774 3.960 0.003 0.000 0.217 311 G C 1.778 176.713 174.900 0.058 0.000 1.168 311 G CA 0.901 46.022 45.100 0.035 0.000 0.771 311 G HN 0.437 nan 8.290 nan 0.000 0.551 312 I N 0.040 120.642 120.570 0.054 0.000 2.315 312 I HA -0.110 4.062 4.170 0.003 0.000 0.248 312 I C 3.004 179.147 176.117 0.042 0.000 1.117 312 I CA 0.716 62.058 61.300 0.071 0.000 1.404 312 I CB -0.175 37.881 38.000 0.093 0.000 1.071 312 I HN 0.065 nan 8.210 nan 0.000 0.419 313 R N 0.278 120.789 120.500 0.019 0.000 2.091 313 R HA -0.129 4.213 4.340 0.003 0.000 0.238 313 R C 2.497 178.801 176.300 0.006 0.000 1.136 313 R CA 1.721 57.821 56.100 -0.001 0.000 0.959 313 R CB -0.369 29.925 30.300 -0.011 0.000 0.856 313 R HN 0.297 nan 8.270 nan 0.000 0.437 314 S N -0.085 115.631 115.700 0.027 0.000 2.383 314 S HA -0.105 4.367 4.470 0.003 0.000 0.227 314 S C 1.914 176.613 174.600 0.164 0.000 1.026 314 S CA 1.656 59.879 58.200 0.037 0.000 0.981 314 S CB -0.194 63.057 63.200 0.084 0.000 0.818 314 S HN 0.391 nan 8.310 nan 0.000 0.472 315 T N 1.551 116.217 114.554 0.186 0.000 2.684 315 T HA -0.154 4.198 4.350 0.003 0.000 0.267 315 T C 2.052 176.842 174.700 0.149 0.000 1.036 315 T CA 1.479 63.703 62.100 0.207 0.000 1.148 315 T CB -0.721 68.227 68.868 0.133 0.000 0.863 315 T HN 0.451 nan 8.240 nan 0.000 0.436 316 C N 1.603 120.947 119.300 0.073 0.000 2.413 316 C HA -0.104 4.358 4.460 0.003 0.000 0.276 316 C C 3.086 178.091 174.990 0.024 0.000 1.248 316 C CA 1.241 60.277 59.018 0.030 0.000 1.742 316 C CB -1.497 26.237 27.740 -0.010 0.000 2.017 316 C HN 0.625 nan 8.230 nan 0.000 0.481 317 T N -0.245 114.309 114.554 0.002 0.000 2.737 317 T HA -0.162 4.190 4.350 0.003 0.000 0.265 317 T C 1.498 176.182 174.700 -0.027 0.000 1.038 317 T CA 1.594 63.663 62.100 -0.053 0.000 1.144 317 T CB -0.497 68.286 68.868 -0.141 0.000 0.866 317 T HN 0.522 nan 8.240 nan 0.000 0.434 318 Y N 1.330 121.629 120.300 -0.003 0.000 2.256 318 Y HA -0.104 4.448 4.550 0.003 0.000 0.288 318 Y C 2.490 178.387 175.900 -0.004 0.000 1.155 318 Y CA 0.844 58.944 58.100 -0.000 0.000 1.203 318 Y CB -0.476 37.988 38.460 0.007 0.000 0.980 318 Y HN 0.205 nan 8.280 nan 0.000 0.530 319 V N -3.943 116.061 119.914 0.150 0.000 3.621 319 V HA 0.532 4.654 4.120 0.003 0.000 0.285 319 V C 1.394 177.508 176.094 0.034 0.000 1.346 319 V CA 0.521 62.865 62.300 0.072 0.000 1.104 319 V CB -0.025 31.821 31.823 0.039 0.000 0.913 319 V HN 0.396 nan 8.190 nan 0.000 0.432 320 G N 0.186 109.002 108.800 0.026 0.000 2.132 320 G HA2 -0.009 3.953 3.960 0.003 0.000 0.228 320 G HA3 -0.009 3.953 3.960 0.003 0.000 0.228 320 G C 0.203 175.099 174.900 -0.008 0.000 1.000 320 G CA 0.154 45.256 45.100 0.003 0.000 0.693 320 G HN 1.754 nan 8.290 nan 0.000 0.515 321 A N -0.170 122.645 122.820 -0.009 0.000 2.252 321 A HA 0.885 5.207 4.320 0.003 0.000 0.309 321 A C 1.283 178.849 177.584 -0.030 0.000 1.285 321 A CA 0.794 52.819 52.037 -0.021 0.000 0.900 321 A CB 1.002 19.988 19.000 -0.022 0.000 1.157 321 A HN 1.683 nan 8.150 nan 0.000 0.536 322 A N 3.043 125.843 122.820 -0.034 0.000 2.014 322 A HA 0.136 4.458 4.320 0.003 0.000 0.218 322 A C 1.020 178.575 177.584 -0.049 0.000 1.163 322 A CA 1.109 53.123 52.037 -0.039 0.000 0.652 322 A CB 0.022 19.001 19.000 -0.036 0.000 0.808 322 A HN 0.695 nan 8.150 nan 0.000 0.449 323 K N -1.567 118.799 120.400 -0.057 0.000 2.477 323 K HA 0.417 4.739 4.320 0.003 0.000 0.255 323 K C 0.024 176.567 176.600 -0.094 0.000 0.952 323 K CA -0.823 55.418 56.287 -0.077 0.000 0.826 323 K CB 1.760 34.213 32.500 -0.078 0.000 1.331 323 K HN -0.002 nan 8.250 nan 0.000 0.437 324 L N 2.769 123.912 121.223 -0.134 0.000 2.127 324 L HA -0.129 4.213 4.340 0.003 0.000 0.211 324 L C 2.191 178.971 176.870 -0.150 0.000 1.089 324 L CA 1.962 56.689 54.840 -0.188 0.000 0.757 324 L CB -0.425 41.451 42.059 -0.305 0.000 0.899 324 L HN 0.697 nan 8.230 nan 0.000 0.434 325 K N -0.260 120.065 120.400 -0.126 0.000 2.127 325 K HA -0.240 4.081 4.320 0.003 0.000 0.208 325 K C 1.626 178.198 176.600 -0.046 0.000 1.047 325 K CA 2.109 58.347 56.287 -0.081 0.000 0.927 325 K CB -0.088 32.361 32.500 -0.085 0.000 0.716 325 K HN 0.553 nan 8.250 nan 0.000 0.450 326 E N 0.179 120.349 120.200 -0.049 0.000 2.478 326 E HA -0.083 4.269 4.350 0.003 0.000 0.194 326 E C 1.565 178.151 176.600 -0.024 0.000 1.045 326 E CA -0.096 56.285 56.400 -0.031 0.000 0.868 326 E CB 0.147 29.827 29.700 -0.033 0.000 0.885 326 E HN 0.182 nan 8.360 nan 0.000 0.505 327 L N 1.375 122.582 121.223 -0.026 0.000 2.017 327 L HA -0.198 4.144 4.340 0.003 0.000 0.208 327 L C 2.297 179.166 176.870 -0.002 0.000 1.073 327 L CA 2.259 57.093 54.840 -0.011 0.000 0.745 327 L CB -0.732 41.323 42.059 -0.006 0.000 0.894 327 L HN 0.085 nan 8.230 nan 0.000 0.432 328 S N 0.418 116.135 115.700 0.028 0.000 2.368 328 S HA -0.272 4.200 4.470 0.003 0.000 0.225 328 S C 2.079 176.673 174.600 -0.011 0.000 1.030 328 S CA 1.129 59.349 58.200 0.033 0.000 0.999 328 S CB -0.878 62.383 63.200 0.102 0.000 0.844 328 S HN 0.717 nan 8.310 nan 0.000 0.459 329 R N 1.447 121.945 120.500 -0.003 0.000 2.189 329 R HA 0.121 4.462 4.340 0.003 0.000 0.223 329 R C 1.967 178.248 176.300 -0.031 0.000 1.092 329 R CA 0.907 57.000 56.100 -0.012 0.000 0.989 329 R CB -0.308 29.990 30.300 -0.004 0.000 0.876 329 R HN 0.343 nan 8.270 nan 0.000 0.457 330 R N 0.648 121.125 120.500 -0.038 0.000 2.334 330 R HA 0.137 4.479 4.340 0.003 0.000 0.216 330 R C -0.285 175.967 176.300 -0.080 0.000 0.905 330 R CA 0.132 56.205 56.100 -0.044 0.000 1.064 330 R CB 0.787 31.072 30.300 -0.026 0.000 1.046 330 R HN 0.084 nan 8.270 nan 0.000 0.508 331 T N 1.437 115.910 114.554 -0.136 0.000 2.749 331 T HA 0.167 4.519 4.350 0.003 0.000 0.295 331 T C -0.029 174.478 174.700 -0.321 0.000 0.936 331 T CA 0.285 62.216 62.100 -0.282 0.000 1.060 331 T CB 1.567 70.171 68.868 -0.440 0.000 0.904 331 T HN -0.069 nan 8.240 nan 0.000 0.500 332 T N 4.554 118.947 114.554 -0.268 0.000 2.815 332 T HA 0.447 4.799 4.350 0.003 0.000 0.289 332 T C -0.471 174.146 174.700 -0.138 0.000 1.000 332 T CA -0.532 61.464 62.100 -0.173 0.000 0.958 332 T CB 0.159 68.992 68.868 -0.058 0.000 0.944 332 T HN 0.278 nan 8.240 nan 0.000 0.442 333 F N 3.405 123.378 119.950 0.039 0.000 2.427 333 F HA 0.430 4.959 4.527 0.003 0.000 0.352 333 F C 0.526 176.342 175.800 0.027 0.000 1.100 333 F CA -1.509 56.514 58.000 0.038 0.000 1.191 333 F CB 0.536 39.565 39.000 0.048 0.000 1.128 333 F HN 0.295 nan 8.300 nan 0.000 0.533 334 I N 3.699 124.414 120.570 0.241 0.000 2.354 334 I HA 0.288 4.460 4.170 0.003 0.000 0.292 334 I C 0.111 176.289 176.117 0.101 0.000 0.989 334 I CA -0.930 60.447 61.300 0.129 0.000 1.188 334 I CB 1.277 39.327 38.000 0.083 0.000 1.342 334 I HN 0.423 nan 8.210 nan 0.000 0.457 335 R N 6.201 126.742 120.500 0.069 0.000 2.389 335 R HA 0.506 4.847 4.340 0.003 0.000 0.295 335 R C -0.729 175.584 176.300 0.022 0.000 1.075 335 R CA -0.176 55.943 56.100 0.032 0.000 1.005 335 R CB 0.521 30.835 30.300 0.023 0.000 0.987 335 R HN 0.540 nan 8.270 nan 0.000 0.452 336 V N 0.000 119.920 119.914 0.010 0.000 2.409 336 V HA 0.000 4.122 4.120 0.003 0.000 0.244 336 V CA 0.000 62.305 62.300 0.008 0.000 1.235 336 V CB 0.000 31.830 31.823 0.011 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556