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 3iio_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALAKRIDAAL IVKDGRVVKG SNFENLRDSG DPVELGKFYS EIGIDELSFW DATA SEQUENCE DITASVEKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE EINTAAVENP SLITQIAQTF GSQAVVVYIA AKRVDGEFMV FTYSGEKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEIVL GSIDRLGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE HRGAGKMEHF LEAFLAGADA AKADSVFHFR EIDVRELKEY LKKHGVNVRL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 L N 1.923 123.118 121.223 -0.046 0.000 2.380 2 L HA 0.574 4.912 4.340 -0.003 0.000 0.273 2 L C 0.804 177.633 176.870 -0.069 0.000 1.138 2 L CA -0.111 54.700 54.840 -0.049 0.000 0.832 2 L CB 1.329 43.363 42.059 -0.042 0.000 1.124 2 L HN 0.505 nan 8.230 nan 0.000 0.454 3 A N 4.356 127.138 122.820 -0.064 0.000 2.409 3 A HA 0.308 4.626 4.320 -0.003 0.000 0.262 3 A C -0.194 177.327 177.584 -0.105 0.000 1.113 3 A CA -0.483 51.505 52.037 -0.082 0.000 0.790 3 A CB 0.163 19.128 19.000 -0.058 0.000 1.046 3 A HN 0.532 nan 8.150 nan 0.000 0.496 4 K N 2.442 122.730 120.400 -0.187 0.000 2.201 4 K HA 0.301 4.619 4.320 -0.003 0.000 0.278 4 K C -0.106 176.422 176.600 -0.121 0.000 1.027 4 K CA -0.093 56.035 56.287 -0.266 0.000 0.909 4 K CB 1.379 33.406 32.500 -0.789 0.000 1.062 4 K HN 0.725 nan 8.250 nan 0.000 0.465 5 R N 1.993 122.522 120.500 0.047 0.000 2.457 5 R HA 0.431 4.769 4.340 -0.003 0.000 0.284 5 R C 0.019 176.464 176.300 0.243 0.000 1.024 5 R CA -0.689 55.472 56.100 0.103 0.000 1.025 5 R CB 0.863 31.210 30.300 0.079 0.000 1.063 5 R HN 0.398 nan 8.270 nan 0.000 0.493 6 I N 2.812 123.475 120.570 0.155 0.000 2.330 6 I HA 0.240 4.408 4.170 -0.003 0.000 0.289 6 I C -0.627 175.530 176.117 0.067 0.000 1.001 6 I CA -0.606 60.802 61.300 0.180 0.000 1.193 6 I CB 1.352 39.383 38.000 0.053 0.000 1.345 6 I HN 0.418 nan 8.210 nan 0.000 0.461 7 D N 5.059 125.535 120.400 0.127 0.000 2.168 7 D HA 0.565 5.203 4.640 -0.003 0.000 0.246 7 D C 0.003 176.332 176.300 0.048 0.000 1.050 7 D CA -0.202 53.825 54.000 0.044 0.000 0.857 7 D CB 2.397 43.225 40.800 0.046 0.000 1.169 7 D HN 0.592 nan 8.370 nan 0.000 0.453 8 A N 1.284 124.036 122.820 -0.113 0.000 2.260 8 A HA 0.672 4.990 4.320 -0.003 0.000 0.314 8 A C -0.120 177.416 177.584 -0.080 0.000 1.257 8 A CA -0.627 51.324 52.037 -0.144 0.000 0.871 8 A CB 0.664 19.318 19.000 -0.578 0.000 1.166 8 A HN 0.545 nan 8.150 nan 0.000 0.522 9 A N 2.495 125.324 122.820 0.015 0.000 2.301 9 A HA 0.680 4.997 4.320 -0.003 0.000 0.312 9 A C -0.817 176.861 177.584 0.157 0.000 1.182 9 A CA -0.314 51.734 52.037 0.018 0.000 0.826 9 A CB 0.230 19.232 19.000 0.003 0.000 1.134 9 A HN 0.739 nan 8.150 nan 0.000 0.501 10 L N 3.415 124.675 121.223 0.062 0.000 2.343 10 L HA 0.424 4.762 4.340 -0.003 0.000 0.278 10 L C -0.664 176.323 176.870 0.195 0.000 0.996 10 L CA -0.020 54.897 54.840 0.129 0.000 0.831 10 L CB 1.343 43.421 42.059 0.031 0.000 1.232 10 L HN 0.591 nan 8.230 nan 0.000 0.413 11 I N 3.792 124.483 120.570 0.202 0.000 2.496 11 I HA 0.355 4.523 4.170 -0.003 0.000 0.285 11 I C 0.163 176.394 176.117 0.190 0.000 1.080 11 I CA 0.081 61.526 61.300 0.240 0.000 1.404 11 I CB 1.096 39.226 38.000 0.217 0.000 1.403 11 I HN 0.206 nan 8.210 nan 0.000 0.539 12 V N 6.570 126.604 119.914 0.200 0.000 2.876 12 V HA 0.652 4.769 4.120 -0.003 0.000 0.312 12 V C -0.506 175.640 176.094 0.086 0.000 1.085 12 V CA -0.752 61.636 62.300 0.147 0.000 0.945 12 V CB 2.358 34.305 31.823 0.205 0.000 1.017 12 V HN 0.776 nan 8.190 nan 0.000 0.428 13 K N 2.784 123.218 120.400 0.056 0.000 2.579 13 K HA 0.284 4.602 4.320 -0.003 0.000 0.257 13 K C -1.022 175.590 176.600 0.020 0.000 0.950 13 K CA -0.455 55.852 56.287 0.033 0.000 0.862 13 K CB 1.344 33.873 32.500 0.048 0.000 1.317 13 K HN 0.709 nan 8.250 nan 0.000 0.436 14 D N 2.911 123.313 120.400 0.004 0.000 2.811 14 D HA -0.206 4.432 4.640 -0.003 0.000 0.231 14 D C 0.627 176.924 176.300 -0.006 0.000 1.157 14 D CA 2.041 56.040 54.000 -0.002 0.000 0.716 14 D CB -1.140 39.663 40.800 0.005 0.000 1.077 14 D HN 1.123 nan 8.370 nan 0.000 0.428 15 G N -0.583 108.211 108.800 -0.012 0.000 2.159 15 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.256 15 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.256 15 G C 0.227 175.124 174.900 -0.004 0.000 0.977 15 G CA 0.502 45.589 45.100 -0.021 0.000 0.652 15 G HN 0.517 nan 8.290 nan 0.000 0.531 16 R N -0.446 120.064 120.500 0.017 0.000 2.750 16 R HA 0.552 4.890 4.340 -0.003 0.000 0.281 16 R C -0.178 176.153 176.300 0.051 0.000 0.972 16 R CA -0.914 55.204 56.100 0.030 0.000 0.912 16 R CB 2.123 32.439 30.300 0.027 0.000 1.187 16 R HN 0.100 nan 8.270 nan 0.000 0.464 17 V N 3.156 123.101 119.914 0.051 0.000 2.409 17 V HA -0.014 4.104 4.120 -0.003 0.000 0.270 17 V C 0.723 176.843 176.094 0.042 0.000 1.019 17 V CA -0.151 62.175 62.300 0.043 0.000 1.066 17 V CB 0.513 32.335 31.823 -0.003 0.000 1.021 17 V HN 0.434 nan 8.190 nan 0.000 0.476 18 V N 7.133 127.084 119.914 0.061 0.000 2.509 18 V HA 0.015 4.132 4.120 -0.003 0.000 0.297 18 V C 1.185 177.324 176.094 0.074 0.000 1.014 18 V CA 0.303 62.648 62.300 0.074 0.000 1.127 18 V CB -0.508 31.372 31.823 0.094 0.000 0.925 18 V HN 1.077 nan 8.190 nan 0.000 0.480 19 K N 2.518 122.983 120.400 0.108 0.000 3.446 19 K HA -0.217 4.101 4.320 -0.003 0.000 0.312 19 K C 1.111 177.831 176.600 0.201 0.000 1.329 19 K CA 0.531 56.929 56.287 0.186 0.000 0.935 19 K CB -1.831 30.839 32.500 0.284 0.000 1.281 19 K HN 1.470 nan 8.250 nan 0.000 0.457 20 G N 0.612 109.473 108.800 0.101 0.000 2.578 20 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.313 20 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.313 20 G C -0.053 174.916 174.900 0.115 0.000 1.324 20 G CA 0.735 45.887 45.100 0.087 0.000 0.955 20 G HN 1.181 nan 8.290 nan 0.000 0.541 21 S N -1.732 114.073 115.700 0.174 0.000 2.596 21 S HA 0.619 5.087 4.470 -0.003 0.000 0.270 21 S C -0.105 174.596 174.600 0.168 0.000 1.155 21 S CA -0.079 58.267 58.200 0.243 0.000 0.827 21 S CB 1.937 65.331 63.200 0.324 0.000 1.130 21 S HN 0.744 nan 8.310 nan 0.000 0.467 22 N N 0.181 118.905 118.700 0.040 0.000 2.295 22 N HA 0.294 5.032 4.740 -0.003 0.000 0.221 22 N C -1.335 174.019 175.510 -0.259 0.000 1.129 22 N CA -0.092 52.898 53.050 -0.101 0.000 0.836 22 N CB -0.457 37.974 38.487 -0.094 0.000 1.040 22 N HN 0.567 nan 8.380 nan 0.000 0.494 23 F N 0.677 120.626 119.950 -0.002 0.000 2.368 23 F HA 0.205 4.731 4.527 -0.001 0.000 0.362 23 F C 1.382 177.088 175.800 -0.155 0.000 1.137 23 F CA -0.527 57.394 58.000 -0.132 0.000 1.161 23 F CB 0.950 39.739 39.000 -0.353 0.000 1.265 23 F HN -0.019 nan 8.300 nan 0.000 0.530 24 E N 0.943 121.158 120.200 0.024 0.000 2.385 24 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 24 E C 1.687 178.271 176.600 -0.028 0.000 1.013 24 E CA 0.354 56.749 56.400 -0.007 0.000 0.866 24 E CB -0.030 29.666 29.700 -0.006 0.000 0.832 24 E HN 0.542 nan 8.360 nan 0.000 0.500 25 N N 1.390 120.065 118.700 -0.042 0.000 2.519 25 N HA -0.136 4.601 4.740 -0.003 0.000 0.186 25 N C 0.288 175.727 175.510 -0.119 0.000 1.062 25 N CA 0.606 53.615 53.050 -0.069 0.000 0.910 25 N CB -0.104 38.344 38.487 -0.065 0.000 0.958 25 N HN 0.194 nan 8.380 nan 0.000 0.445 26 L N 0.955 122.085 121.223 -0.156 0.000 2.350 26 L HA 0.281 4.619 4.340 -0.003 0.000 0.275 26 L C 1.646 178.467 176.870 -0.082 0.000 1.099 26 L CA -0.691 54.052 54.840 -0.161 0.000 0.808 26 L CB 1.179 43.106 42.059 -0.221 0.000 1.149 26 L HN -0.130 nan 8.230 nan 0.000 0.442 27 R N 0.525 120.986 120.500 -0.065 0.000 2.083 27 R HA -0.111 4.227 4.340 -0.003 0.000 0.237 27 R C -0.008 176.273 176.300 -0.033 0.000 1.137 27 R CA 1.207 57.283 56.100 -0.040 0.000 0.951 27 R CB -0.076 30.205 30.300 -0.032 0.000 0.851 27 R HN 0.515 nan 8.270 nan 0.000 0.434 28 D N -0.834 119.544 120.400 -0.037 0.000 2.389 28 D HA 0.129 4.767 4.640 -0.003 0.000 0.256 28 D C 0.053 176.340 176.300 -0.022 0.000 1.239 28 D CA -0.156 53.830 54.000 -0.023 0.000 0.925 28 D CB 1.399 42.190 40.800 -0.016 0.000 1.145 28 D HN -0.148 nan 8.370 nan 0.000 0.542 29 S N 1.913 117.606 115.700 -0.011 0.000 2.420 29 S HA -0.115 4.353 4.470 -0.003 0.000 0.237 29 S C 1.632 176.250 174.600 0.031 0.000 1.023 29 S CA 1.780 59.988 58.200 0.012 0.000 0.991 29 S CB 0.044 63.263 63.200 0.031 0.000 0.792 29 S HN 0.588 nan 8.310 nan 0.000 0.488 30 G N -0.183 108.632 108.800 0.025 0.000 3.393 30 G HA2 0.174 4.132 3.960 -0.003 0.000 0.255 30 G HA3 0.174 4.132 3.960 -0.003 0.000 0.255 30 G C -0.338 174.576 174.900 0.024 0.000 1.097 30 G CA -0.232 44.886 45.100 0.030 0.000 0.780 30 G HN 0.436 nan 8.290 nan 0.000 0.540 31 D N 0.848 121.257 120.400 0.014 0.000 2.325 31 D HA 0.290 4.927 4.640 -0.003 0.000 0.251 31 D C -1.210 175.110 176.300 0.032 0.000 1.196 31 D CA -2.312 51.694 54.000 0.009 0.000 0.866 31 D CB 2.140 42.935 40.800 -0.008 0.000 1.101 31 D HN -0.044 nan 8.370 nan 0.000 0.476 32 P HA -0.132 nan 4.420 nan 0.000 0.217 32 P C 1.457 178.841 177.300 0.140 0.000 1.150 32 P CA 0.479 63.671 63.100 0.154 0.000 0.832 32 P CB 0.296 32.074 31.700 0.130 0.000 0.787 33 V N 0.189 120.105 119.914 0.003 0.000 2.307 33 V HA -0.218 3.900 4.120 -0.003 0.000 0.245 33 V C 2.522 178.623 176.094 0.012 0.000 1.045 33 V CA 1.818 64.097 62.300 -0.035 0.000 1.024 33 V CB -1.156 30.611 31.823 -0.094 0.000 0.651 33 V HN 0.156 nan 8.190 nan 0.000 0.449 34 E N -0.025 120.176 120.200 0.003 0.000 2.031 34 E HA -0.267 4.081 4.350 -0.003 0.000 0.193 34 E C 2.217 178.823 176.600 0.009 0.000 0.994 34 E CA 1.664 58.062 56.400 -0.004 0.000 0.800 34 E CB -0.171 29.510 29.700 -0.032 0.000 0.752 34 E HN 0.404 nan 8.360 nan 0.000 0.447 35 L N 0.608 121.832 121.223 0.002 0.000 2.012 35 L HA -0.103 4.235 4.340 -0.003 0.000 0.210 35 L C 2.186 179.082 176.870 0.042 0.000 1.073 35 L CA 2.518 57.335 54.840 -0.038 0.000 0.748 35 L CB -1.008 41.057 42.059 0.011 0.000 0.891 35 L HN 0.208 nan 8.230 nan 0.000 0.431 36 G N -0.827 108.091 108.800 0.197 0.000 2.459 36 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.217 36 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.217 36 G C 1.704 176.706 174.900 0.169 0.000 1.183 36 G CA 0.940 46.208 45.100 0.279 0.000 0.776 36 G HN 0.466 nan 8.290 nan 0.000 0.552 37 K N -0.496 119.964 120.400 0.100 0.000 2.009 37 K HA -0.162 4.156 4.320 -0.003 0.000 0.210 37 K C 2.204 178.830 176.600 0.043 0.000 1.049 37 K CA 1.529 57.849 56.287 0.055 0.000 0.929 37 K CB -0.396 32.124 32.500 0.033 0.000 0.714 37 K HN 0.234 nan 8.250 nan 0.000 0.440 38 F N 0.964 120.832 119.950 -0.136 0.000 2.065 38 F HA -0.306 4.221 4.527 0.000 0.000 0.298 38 F C 1.827 177.492 175.800 -0.226 0.000 1.112 38 F CA 1.732 59.590 58.000 -0.237 0.000 1.212 38 F CB -0.675 38.086 39.000 -0.398 0.000 0.975 38 F HN 0.099 nan 8.300 nan 0.000 0.476 39 Y N 0.913 121.080 120.300 -0.222 0.000 2.151 39 Y HA -0.282 4.266 4.550 -0.003 0.000 0.284 39 Y C 3.128 178.861 175.900 -0.277 0.000 1.166 39 Y CA 1.618 59.530 58.100 -0.313 0.000 1.163 39 Y CB -1.578 36.800 38.460 -0.137 0.000 0.974 39 Y HN 0.290 nan 8.280 nan 0.000 0.511 40 S N -0.435 115.266 115.700 0.001 0.000 2.419 40 S HA -0.204 4.264 4.470 -0.003 0.000 0.235 40 S C 1.624 176.170 174.600 -0.091 0.000 1.019 40 S CA 1.568 59.751 58.200 -0.029 0.000 0.982 40 S CB -0.403 62.804 63.200 0.012 0.000 0.789 40 S HN 0.627 nan 8.310 nan 0.000 0.490 41 E N 1.083 121.184 120.200 -0.164 0.000 2.190 41 E HA 0.131 4.479 4.350 -0.003 0.000 0.191 41 E C 1.950 178.405 176.600 -0.241 0.000 0.978 41 E CA 1.040 57.331 56.400 -0.181 0.000 0.839 41 E CB -0.194 29.401 29.700 -0.174 0.000 0.787 41 E HN 0.888 nan 8.360 nan 0.000 0.473 42 I N -3.570 116.775 120.570 -0.376 0.000 3.793 42 I HA 0.380 4.547 4.170 -0.003 0.000 0.315 42 I C 1.165 177.159 176.117 -0.204 0.000 1.275 42 I CA 0.519 61.618 61.300 -0.335 0.000 1.214 42 I CB 0.580 38.260 38.000 -0.534 0.000 1.018 42 I HN 0.087 nan 8.210 nan 0.000 0.439 43 G N 1.592 110.288 108.800 -0.172 0.000 2.164 43 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.154 43 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.154 43 G C -0.068 174.742 174.900 -0.150 0.000 1.014 43 G CA -0.527 44.492 45.100 -0.134 0.000 0.683 43 G HN 0.179 nan 8.290 nan 0.000 0.500 44 I N 1.924 122.393 120.570 -0.169 0.000 2.648 44 I HA 0.164 4.332 4.170 -0.003 0.000 0.284 44 I C 1.042 177.096 176.117 -0.106 0.000 1.153 44 I CA 0.007 61.186 61.300 -0.201 0.000 1.426 44 I CB 0.842 38.678 38.000 -0.272 0.000 1.381 44 I HN 0.111 nan 8.210 nan 0.000 0.571 45 D N 4.641 124.993 120.400 -0.079 0.000 2.183 45 D HA 0.033 4.671 4.640 -0.003 0.000 0.205 45 D C 0.264 176.562 176.300 -0.003 0.000 0.962 45 D CA 1.037 55.018 54.000 -0.032 0.000 0.849 45 D CB 0.715 41.505 40.800 -0.016 0.000 0.978 45 D HN 0.594 nan 8.370 nan 0.000 0.488 46 E N -0.234 119.964 120.200 -0.004 0.000 2.390 46 E HA 0.492 4.840 4.350 -0.003 0.000 0.277 46 E C -1.042 175.562 176.600 0.007 0.000 0.939 46 E CA -0.539 55.880 56.400 0.032 0.000 0.769 46 E CB 2.713 32.436 29.700 0.039 0.000 1.251 46 E HN -0.114 nan 8.360 nan 0.000 0.450 47 L N 1.150 122.404 121.223 0.051 0.000 2.342 47 L HA 0.556 4.894 4.340 -0.003 0.000 0.271 47 L C -0.689 176.156 176.870 -0.042 0.000 1.008 47 L CA -0.619 54.185 54.840 -0.060 0.000 0.818 47 L CB 2.061 44.074 42.059 -0.078 0.000 1.296 47 L HN 0.457 nan 8.230 nan 0.000 0.427 48 S N 1.506 117.098 115.700 -0.179 0.000 2.500 48 S HA 0.699 5.167 4.470 -0.003 0.000 0.301 48 S C -0.992 173.454 174.600 -0.256 0.000 1.092 48 S CA -0.572 57.591 58.200 -0.062 0.000 1.030 48 S CB 1.411 64.634 63.200 0.038 0.000 1.031 48 S HN 0.230 nan 8.310 nan 0.000 0.483 49 F N 2.099 122.186 119.950 0.228 0.000 2.449 49 F HA 0.412 4.935 4.527 -0.007 0.000 0.342 49 F C -0.354 175.590 175.800 0.240 0.000 1.127 49 F CA -0.658 57.464 58.000 0.202 0.000 0.975 49 F CB 1.145 40.233 39.000 0.146 0.000 1.146 49 F HN 0.610 nan 8.300 nan 0.000 0.444 50 W N 5.685 127.092 121.300 0.178 0.000 2.296 50 W HA 0.307 4.963 4.660 -0.008 0.000 0.316 50 W C -1.330 175.247 176.519 0.097 0.000 1.022 50 W CA -0.796 56.610 57.345 0.102 0.000 1.324 50 W CB 1.461 30.950 29.460 0.047 0.000 1.227 50 W HN 0.534 nan 8.180 nan 0.000 0.409 51 D N 5.092 125.293 120.400 -0.332 0.000 2.225 51 D HA 0.226 4.864 4.640 -0.003 0.000 0.248 51 D C 0.821 176.935 176.300 -0.311 0.000 1.096 51 D CA -0.220 53.648 54.000 -0.220 0.000 0.863 51 D CB 0.927 41.615 40.800 -0.186 0.000 1.156 51 D HN 0.415 nan 8.370 nan 0.000 0.450 52 I N 0.179 120.696 120.570 -0.089 0.000 3.707 52 I HA 0.293 4.460 4.170 -0.003 0.000 0.330 52 I C -0.247 175.866 176.117 -0.007 0.000 1.572 52 I CA -0.633 60.653 61.300 -0.024 0.000 1.104 52 I CB 0.555 38.617 38.000 0.103 0.000 1.240 52 I HN 0.079 nan 8.210 nan 0.000 0.475 53 T N 3.187 117.720 114.554 -0.035 0.000 2.793 53 T HA 0.261 4.609 4.350 -0.003 0.000 0.289 53 T C 0.779 175.470 174.700 -0.015 0.000 0.956 53 T CA 0.189 62.277 62.100 -0.020 0.000 1.177 53 T CB 0.592 69.439 68.868 -0.035 0.000 0.897 53 T HN 0.508 nan 8.240 nan 0.000 0.533 54 A N 4.998 127.822 122.820 0.006 0.000 2.805 54 A HA 0.498 4.816 4.320 -0.003 0.000 0.301 54 A C 1.222 178.811 177.584 0.009 0.000 1.557 54 A CA -0.588 51.458 52.037 0.015 0.000 1.254 54 A CB -0.476 18.540 19.000 0.028 0.000 1.114 54 A HN 0.849 nan 8.150 nan 0.000 0.553 55 S N 0.034 115.735 115.700 0.002 0.000 4.339 55 S HA -0.239 4.229 4.470 -0.003 0.000 0.345 55 S C 1.578 176.179 174.600 0.002 0.000 1.725 55 S CA 1.388 59.588 58.200 -0.001 0.000 1.902 55 S CB -0.552 62.652 63.200 0.006 0.000 0.878 55 S HN 1.626 nan 8.310 nan 0.000 0.275 56 V N 0.114 120.030 119.914 0.002 0.000 3.611 56 V HA 0.107 4.225 4.120 -0.003 0.000 0.281 56 V C 1.217 177.307 176.094 -0.007 0.000 1.247 56 V CA 0.871 63.171 62.300 0.001 0.000 1.198 56 V CB -0.922 30.903 31.823 0.004 0.000 0.977 56 V HN 0.574 nan 8.190 nan 0.000 0.445 57 E N 0.761 120.955 120.200 -0.011 0.000 2.474 57 E HA -0.020 4.328 4.350 -0.003 0.000 0.194 57 E C 1.756 178.339 176.600 -0.028 0.000 1.041 57 E CA 0.139 56.529 56.400 -0.017 0.000 0.874 57 E CB 0.215 29.906 29.700 -0.015 0.000 0.914 57 E HN 0.726 nan 8.360 nan 0.000 0.498 58 K N 1.897 122.278 120.400 -0.032 0.000 2.020 58 K HA -0.215 4.103 4.320 -0.003 0.000 0.212 58 K C 2.273 178.835 176.600 -0.063 0.000 1.050 58 K CA 1.606 57.862 56.287 -0.052 0.000 0.929 58 K CB 0.009 32.475 32.500 -0.057 0.000 0.714 58 K HN -0.039 nan 8.250 nan 0.000 0.443 59 R N 1.002 121.469 120.500 -0.053 0.000 2.070 59 R HA -0.174 4.164 4.340 -0.003 0.000 0.233 59 R C 2.363 178.630 176.300 -0.055 0.000 1.137 59 R CA 2.119 58.184 56.100 -0.058 0.000 0.945 59 R CB -0.215 30.059 30.300 -0.042 0.000 0.845 59 R HN 0.123 nan 8.270 nan 0.000 0.430 60 K N -0.561 119.813 120.400 -0.043 0.000 2.148 60 K HA -0.076 4.242 4.320 -0.003 0.000 0.204 60 K C 1.606 178.178 176.600 -0.047 0.000 1.050 60 K CA 1.768 58.032 56.287 -0.040 0.000 0.942 60 K CB 0.071 32.554 32.500 -0.029 0.000 0.724 60 K HN 0.199 nan 8.250 nan 0.000 0.446 61 T N 1.275 115.799 114.554 -0.049 0.000 2.777 61 T HA -0.083 4.265 4.350 -0.003 0.000 0.266 61 T C 1.789 176.447 174.700 -0.071 0.000 1.040 61 T CA 1.402 63.469 62.100 -0.055 0.000 1.141 61 T CB -0.057 68.782 68.868 -0.048 0.000 0.868 61 T HN 0.233 nan 8.240 nan 0.000 0.444 62 M N 0.348 119.902 119.600 -0.078 0.000 2.132 62 M HA 0.042 4.520 4.480 -0.003 0.000 0.263 62 M C 2.144 178.398 176.300 -0.078 0.000 1.065 62 M CA 1.455 56.703 55.300 -0.087 0.000 1.122 62 M CB -0.455 32.083 32.600 -0.103 0.000 1.365 62 M HN 0.182 nan 8.290 nan 0.000 0.411 63 L N -0.457 120.725 121.223 -0.069 0.000 2.109 63 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 63 L C 2.225 179.061 176.870 -0.056 0.000 1.086 63 L CA 1.160 55.965 54.840 -0.058 0.000 0.760 63 L CB -0.410 41.617 42.059 -0.052 0.000 0.910 63 L HN 0.306 nan 8.230 nan 0.000 0.437 64 E N -0.179 119.984 120.200 -0.062 0.000 2.106 64 E HA -0.240 4.108 4.350 -0.003 0.000 0.192 64 E C 2.038 178.579 176.600 -0.098 0.000 0.984 64 E CA 0.851 57.211 56.400 -0.067 0.000 0.806 64 E CB -0.007 29.657 29.700 -0.059 0.000 0.750 64 E HN 0.234 nan 8.360 nan 0.000 0.458 65 L N 0.742 121.890 121.223 -0.126 0.000 1.994 65 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 65 L C 2.442 179.160 176.870 -0.253 0.000 1.071 65 L CA 1.717 56.429 54.840 -0.214 0.000 0.745 65 L CB -0.655 41.255 42.059 -0.249 0.000 0.892 65 L HN 0.147 nan 8.230 nan 0.000 0.431 66 V N -2.701 117.130 119.914 -0.139 0.000 2.626 66 V HA -0.201 3.917 4.120 -0.003 0.000 0.252 66 V C 2.272 178.381 176.094 0.025 0.000 1.067 66 V CA 1.886 64.192 62.300 0.009 0.000 1.081 66 V CB -0.827 31.109 31.823 0.189 0.000 0.686 66 V HN 0.652 nan 8.190 nan 0.000 0.468 67 E N 0.752 120.936 120.200 -0.026 0.000 2.047 67 E HA -0.269 4.079 4.350 -0.003 0.000 0.191 67 E C 2.203 178.770 176.600 -0.056 0.000 0.987 67 E CA 1.662 58.050 56.400 -0.020 0.000 0.799 67 E CB -0.022 29.659 29.700 -0.032 0.000 0.752 67 E HN 0.696 nan 8.360 nan 0.000 0.449 68 K N 0.046 120.382 120.400 -0.106 0.000 2.103 68 K HA -0.061 4.257 4.320 -0.003 0.000 0.204 68 K C 1.887 178.380 176.600 -0.178 0.000 1.052 68 K CA 0.846 57.059 56.287 -0.123 0.000 0.945 68 K CB -0.111 32.313 32.500 -0.127 0.000 0.722 68 K HN -0.034 nan 8.250 nan 0.000 0.443 69 V N 1.104 120.833 119.914 -0.309 0.000 2.295 69 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 69 V C 2.343 178.221 176.094 -0.360 0.000 1.049 69 V CA 2.012 64.025 62.300 -0.479 0.000 1.024 69 V CB -0.728 30.490 31.823 -1.009 0.000 0.648 69 V HN 0.525 nan 8.190 nan 0.000 0.447 70 A N -0.927 121.782 122.820 -0.186 0.000 2.019 70 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 70 A C 2.199 179.804 177.584 0.035 0.000 1.164 70 A CA 1.884 53.973 52.037 0.087 0.000 0.644 70 A CB -0.486 18.669 19.000 0.259 0.000 0.805 70 A HN 0.631 nan 8.150 nan 0.000 0.449 71 E N -0.715 119.474 120.200 -0.017 0.000 2.077 71 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 71 E C 1.524 178.114 176.600 -0.016 0.000 0.989 71 E CA 1.344 57.736 56.400 -0.014 0.000 0.800 71 E CB -0.023 29.659 29.700 -0.030 0.000 0.746 71 E HN 0.742 nan 8.360 nan 0.000 0.452 72 Q N -0.597 119.179 119.800 -0.040 0.000 2.179 72 Q HA 0.332 4.670 4.340 -0.003 0.000 0.213 72 Q C -0.845 175.145 176.000 -0.016 0.000 0.833 72 Q CA -0.144 55.642 55.803 -0.028 0.000 0.990 72 Q CB 1.166 29.882 28.738 -0.038 0.000 1.132 72 Q HN 0.117 nan 8.270 nan 0.000 0.493 73 I N -0.341 120.224 120.570 -0.007 0.000 2.644 73 I HA 0.150 4.318 4.170 -0.003 0.000 0.291 73 I C -0.369 175.789 176.117 0.068 0.000 1.180 73 I CA -0.239 61.071 61.300 0.017 0.000 1.040 73 I CB 2.344 40.328 38.000 -0.027 0.000 1.255 73 I HN -0.031 nan 8.210 nan 0.000 0.422 74 D N 5.397 125.838 120.400 0.068 0.000 2.449 74 D HA 0.212 4.850 4.640 -0.003 0.000 0.210 74 D C 0.512 176.862 176.300 0.084 0.000 1.094 74 D CA 0.372 54.413 54.000 0.069 0.000 0.846 74 D CB 1.046 41.869 40.800 0.038 0.000 1.003 74 D HN 0.426 nan 8.370 nan 0.000 0.504 75 I N -0.405 120.225 120.570 0.100 0.000 2.764 75 I HA 0.386 4.554 4.170 -0.003 0.000 0.294 75 I C -2.575 173.650 176.117 0.181 0.000 1.045 75 I CA -2.052 59.312 61.300 0.107 0.000 1.340 75 I CB 0.282 38.330 38.000 0.078 0.000 1.436 75 I HN -0.394 nan 8.210 nan 0.000 0.567 76 P HA 0.217 nan 4.420 nan 0.000 0.271 76 P C -1.153 176.299 177.300 0.254 0.000 1.216 76 P CA 0.194 63.377 63.100 0.139 0.000 0.776 76 P CB 0.259 31.991 31.700 0.052 0.000 0.881 77 F N -1.290 118.710 119.950 0.083 0.000 2.588 77 F HA 0.735 5.260 4.527 -0.004 0.000 0.310 77 F C -0.874 174.999 175.800 0.123 0.000 1.082 77 F CA -0.806 57.276 58.000 0.135 0.000 0.929 77 F CB 1.264 40.435 39.000 0.286 0.000 1.254 77 F HN 0.025 nan 8.300 nan 0.000 0.455 78 T N 2.718 117.403 114.554 0.218 0.000 2.855 78 T HA 0.646 4.994 4.350 -0.003 0.000 0.281 78 T C -0.579 174.296 174.700 0.292 0.000 1.007 78 T CA -0.657 61.513 62.100 0.117 0.000 1.009 78 T CB 1.766 70.699 68.868 0.109 0.000 0.983 78 T HN 0.609 nan 8.240 nan 0.000 0.455 79 V N 0.946 120.961 119.914 0.170 0.000 2.630 79 V HA 0.991 5.109 4.120 -0.003 0.000 0.305 79 V C 0.533 176.695 176.094 0.113 0.000 1.046 79 V CA -0.670 61.748 62.300 0.196 0.000 0.934 79 V CB 1.372 33.236 31.823 0.068 0.000 1.003 79 V HN 1.082 nan 8.190 nan 0.000 0.451 80 G N 0.422 109.270 108.800 0.080 0.000 2.727 80 G HA2 0.778 4.736 3.960 -0.003 0.000 0.289 80 G HA3 0.778 4.736 3.960 -0.003 0.000 0.289 80 G C -0.212 174.202 174.900 -0.811 0.000 1.418 80 G CA -0.403 44.624 45.100 -0.123 0.000 0.818 80 G HN 1.831 nan 8.290 nan 0.000 0.486 81 G N -1.781 106.114 108.800 -1.507 0.000 3.035 81 G HA2 0.506 4.464 3.960 -0.003 0.000 0.674 81 G HA3 0.506 4.464 3.960 -0.003 0.000 0.674 81 G C 0.999 175.403 174.900 -0.827 0.000 1.159 81 G CA 0.855 44.789 45.100 -1.944 0.000 1.098 81 G HN 2.664 nan 8.290 nan 0.000 0.473 82 G N 0.171 108.620 108.800 -0.585 0.000 2.160 82 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.244 82 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.244 82 G C 0.412 174.792 174.900 -0.866 0.000 1.022 82 G CA 0.416 45.162 45.100 -0.590 0.000 0.741 82 G HN 1.628 nan 8.290 nan 0.000 0.508 83 I N 0.335 120.545 120.570 -0.601 0.000 2.322 83 I HA 0.338 4.506 4.170 -0.003 0.000 0.292 83 I C 1.134 177.071 176.117 -0.301 0.000 1.060 83 I CA -0.497 60.567 61.300 -0.393 0.000 1.309 83 I CB 0.693 38.573 38.000 -0.200 0.000 1.415 83 I HN 0.241 nan 8.210 nan 0.000 0.492 84 H N 2.950 122.019 119.070 -0.002 0.000 2.755 84 H HA 0.179 4.733 4.556 -0.003 0.000 0.273 84 H C -0.793 174.567 175.328 0.053 0.000 1.055 84 H CA -0.513 55.550 56.048 0.026 0.000 1.191 84 H CB 0.451 30.226 29.762 0.021 0.000 1.536 84 H HN 0.719 nan 8.280 nan 0.000 0.529 85 D N -2.264 118.221 120.400 0.140 0.000 2.639 85 D HA -0.025 4.613 4.640 -0.003 0.000 0.271 85 D C 0.311 176.700 176.300 0.147 0.000 1.254 85 D CA -0.863 53.230 54.000 0.155 0.000 0.810 85 D CB 0.215 41.105 40.800 0.150 0.000 1.351 85 D HN -0.119 nan 8.370 nan 0.000 0.427 86 F N 0.839 120.834 119.950 0.074 0.000 2.126 86 F HA -0.111 4.413 4.527 -0.005 0.000 0.299 86 F C 1.777 177.629 175.800 0.087 0.000 1.096 86 F CA 1.886 59.939 58.000 0.088 0.000 1.255 86 F CB -0.069 38.986 39.000 0.091 0.000 0.997 86 F HN 0.409 nan 8.300 nan 0.000 0.479 87 E N -0.170 120.020 120.200 -0.017 0.000 2.077 87 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 87 E C 2.197 178.705 176.600 -0.154 0.000 0.989 87 E CA 1.993 58.328 56.400 -0.109 0.000 0.800 87 E CB -0.930 28.802 29.700 0.054 0.000 0.746 87 E HN 0.397 nan 8.360 nan 0.000 0.452 88 T N 0.667 115.162 114.554 -0.099 0.000 2.708 88 T HA -0.168 4.180 4.350 -0.003 0.000 0.266 88 T C 2.024 176.618 174.700 -0.175 0.000 1.037 88 T CA 1.455 63.488 62.100 -0.112 0.000 1.146 88 T CB -0.477 68.341 68.868 -0.082 0.000 0.865 88 T HN 0.292 nan 8.240 nan 0.000 0.435 89 A N 1.259 123.958 122.820 -0.202 0.000 1.877 89 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 89 A C 2.595 179.934 177.584 -0.408 0.000 1.186 89 A CA 2.076 53.962 52.037 -0.252 0.000 0.620 89 A CB -1.189 17.713 19.000 -0.164 0.000 0.822 89 A HN 0.447 nan 8.150 nan 0.000 0.443 90 S N -0.682 114.708 115.700 -0.518 0.000 2.365 90 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 90 S C 1.986 176.416 174.600 -0.284 0.000 1.039 90 S CA 1.809 59.734 58.200 -0.459 0.000 1.033 90 S CB -0.385 62.441 63.200 -0.623 0.000 0.887 90 S HN 0.536 nan 8.310 nan 0.000 0.447 91 E N 0.994 121.066 120.200 -0.214 0.000 2.072 91 E HA -0.028 4.320 4.350 -0.003 0.000 0.191 91 E C 2.150 178.660 176.600 -0.151 0.000 0.985 91 E CA 0.905 57.225 56.400 -0.134 0.000 0.801 91 E CB -0.539 29.102 29.700 -0.098 0.000 0.750 91 E HN 0.554 nan 8.360 nan 0.000 0.452 92 L N 0.233 121.343 121.223 -0.188 0.000 2.093 92 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 92 L C 2.461 179.199 176.870 -0.220 0.000 1.085 92 L CA 0.735 55.473 54.840 -0.169 0.000 0.755 92 L CB -0.325 41.637 42.059 -0.162 0.000 0.904 92 L HN 0.079 nan 8.230 nan 0.000 0.435 93 I N -0.463 119.889 120.570 -0.364 0.000 2.252 93 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 93 I C 2.318 178.261 176.117 -0.290 0.000 1.102 93 I CA 1.254 62.271 61.300 -0.472 0.000 1.385 93 I CB -0.193 37.212 38.000 -0.990 0.000 1.064 93 I HN 0.175 nan 8.210 nan 0.000 0.414 94 L N 0.097 121.198 121.223 -0.203 0.000 2.191 94 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 94 L C 2.455 179.303 176.870 -0.037 0.000 1.103 94 L CA 0.867 55.681 54.840 -0.043 0.000 0.769 94 L CB -0.384 41.691 42.059 0.026 0.000 0.908 94 L HN 0.142 nan 8.230 nan 0.000 0.438 95 R N 0.087 120.551 120.500 -0.061 0.000 2.307 95 R HA 0.028 4.366 4.340 -0.003 0.000 0.199 95 R C 1.127 177.432 176.300 0.008 0.000 1.000 95 R CA 0.886 56.971 56.100 -0.026 0.000 1.023 95 R CB 0.062 30.343 30.300 -0.031 0.000 0.908 95 R HN 0.347 nan 8.270 nan 0.000 0.473 96 G N -2.654 106.133 108.800 -0.022 0.000 2.227 96 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.168 96 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.168 96 G C -0.048 174.797 174.900 -0.092 0.000 1.006 96 G CA -0.237 44.878 45.100 0.025 0.000 0.684 96 G HN 0.469 nan 8.290 nan 0.000 0.489 97 A N 0.562 123.223 122.820 -0.264 0.000 2.440 97 A HA 0.553 4.871 4.320 -0.003 0.000 0.251 97 A C 1.136 178.371 177.584 -0.583 0.000 1.089 97 A CA 0.726 52.334 52.037 -0.717 0.000 0.779 97 A CB 0.328 19.098 19.000 -0.383 0.000 1.022 97 A HN 0.180 nan 8.150 nan 0.000 0.492 98 D N 1.183 121.161 120.400 -0.703 0.000 2.213 98 D HA 0.022 4.660 4.640 -0.003 0.000 0.205 98 D C 0.187 176.333 176.300 -0.257 0.000 0.961 98 D CA 1.341 55.126 54.000 -0.360 0.000 0.853 98 D CB 0.266 40.901 40.800 -0.275 0.000 0.967 98 D HN 0.652 nan 8.370 nan 0.000 0.496 99 K N 0.199 120.437 120.400 -0.270 0.000 2.512 99 K HA 0.508 4.826 4.320 -0.003 0.000 0.263 99 K C -0.791 175.727 176.600 -0.137 0.000 0.966 99 K CA -0.868 55.327 56.287 -0.154 0.000 0.851 99 K CB 3.385 35.840 32.500 -0.075 0.000 1.395 99 K HN -0.198 nan 8.250 nan 0.000 0.440 100 V N -2.270 117.591 119.914 -0.089 0.000 2.769 100 V HA 0.532 4.650 4.120 -0.003 0.000 0.312 100 V C -0.602 175.513 176.094 0.034 0.000 1.061 100 V CA -0.761 61.512 62.300 -0.045 0.000 0.931 100 V CB 1.797 33.564 31.823 -0.093 0.000 1.010 100 V HN 0.891 nan 8.190 nan 0.000 0.433 101 E N 3.597 123.858 120.200 0.101 0.000 2.166 101 E HA 0.691 5.039 4.350 -0.003 0.000 0.275 101 E C -1.071 175.659 176.600 0.217 0.000 0.941 101 E CA -0.845 55.670 56.400 0.191 0.000 0.784 101 E CB 1.845 31.727 29.700 0.303 0.000 1.115 101 E HN 0.902 nan 8.360 nan 0.000 0.399 102 I N 1.715 122.417 120.570 0.219 0.000 2.689 102 I HA 0.558 4.726 4.170 -0.003 0.000 0.299 102 I C -0.466 175.823 176.117 0.287 0.000 1.059 102 I CA -0.799 60.633 61.300 0.221 0.000 1.055 102 I CB 2.022 40.120 38.000 0.164 0.000 1.243 102 I HN 0.421 nan 8.210 nan 0.000 0.425 103 N N 2.373 121.244 118.700 0.284 0.000 3.379 103 N HA 0.103 4.841 4.740 -0.003 0.000 0.197 103 N C 1.219 176.849 175.510 0.200 0.000 1.350 103 N CA 1.183 54.404 53.050 0.286 0.000 1.140 103 N CB 0.184 38.821 38.487 0.249 0.000 1.164 103 N HN 0.737 nan 8.380 nan 0.000 0.627 104 T N 1.246 115.853 114.554 0.088 0.000 2.699 104 T HA -0.065 4.283 4.350 -0.003 0.000 0.268 104 T C 1.704 176.403 174.700 -0.001 0.000 1.036 104 T CA 1.998 64.049 62.100 -0.082 0.000 1.147 104 T CB -0.660 67.972 68.868 -0.393 0.000 0.862 104 T HN 0.496 nan 8.240 nan 0.000 0.446 105 A N 0.993 123.885 122.820 0.121 0.000 1.969 105 A HA 0.236 4.553 4.320 -0.003 0.000 0.218 105 A C 2.583 180.271 177.584 0.173 0.000 1.169 105 A CA 1.692 53.827 52.037 0.163 0.000 0.635 105 A CB -0.875 18.281 19.000 0.261 0.000 0.810 105 A HN 0.514 nan 8.150 nan 0.000 0.445 106 A N -0.561 122.397 122.820 0.230 0.000 1.898 106 A HA 0.038 4.356 4.320 -0.003 0.000 0.216 106 A C 2.212 180.039 177.584 0.404 0.000 1.181 106 A CA 1.663 53.907 52.037 0.346 0.000 0.620 106 A CB -0.858 18.400 19.000 0.431 0.000 0.819 106 A HN 0.338 nan 8.150 nan 0.000 0.442 107 V N 0.070 120.095 119.914 0.185 0.000 2.295 107 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 107 V C 2.399 178.413 176.094 -0.134 0.000 1.049 107 V CA 2.345 64.480 62.300 -0.274 0.000 1.024 107 V CB -0.762 30.810 31.823 -0.419 0.000 0.648 107 V HN 0.640 nan 8.190 nan 0.000 0.447 108 E N -0.179 120.006 120.200 -0.025 0.000 2.208 108 E HA -0.099 4.249 4.350 -0.003 0.000 0.193 108 E C 0.804 177.433 176.600 0.049 0.000 0.988 108 E CA 0.791 57.193 56.400 0.003 0.000 0.828 108 E CB 0.074 29.784 29.700 0.018 0.000 0.763 108 E HN 0.480 nan 8.360 nan 0.000 0.478 109 N N -0.378 118.381 118.700 0.098 0.000 2.727 109 N HA 0.130 4.867 4.740 -0.003 0.000 0.252 109 N C -2.473 173.138 175.510 0.169 0.000 1.283 109 N CA -1.815 51.305 53.050 0.117 0.000 0.782 109 N CB 1.075 39.624 38.487 0.104 0.000 1.199 109 N HN -0.241 nan 8.380 nan 0.000 0.520 110 P HA -0.032 nan 4.420 nan 0.000 0.225 110 P C 0.963 178.358 177.300 0.159 0.000 1.148 110 P CA 0.830 64.088 63.100 0.264 0.000 0.779 110 P CB 0.430 32.317 31.700 0.311 0.000 0.780 111 S N -0.410 115.363 115.700 0.122 0.000 2.399 111 S HA -0.134 4.334 4.470 -0.003 0.000 0.231 111 S C 1.688 176.343 174.600 0.091 0.000 1.022 111 S CA 0.770 59.020 58.200 0.083 0.000 0.983 111 S CB -1.057 62.181 63.200 0.062 0.000 0.803 111 S HN 0.107 nan 8.310 nan 0.000 0.480 112 L N 2.072 123.370 121.223 0.125 0.000 2.081 112 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 112 L C 1.763 178.730 176.870 0.160 0.000 1.080 112 L CA 1.574 56.509 54.840 0.159 0.000 0.754 112 L CB -0.643 41.520 42.059 0.173 0.000 0.893 112 L HN 0.295 nan 8.230 nan 0.000 0.433 113 I N -1.007 119.643 120.570 0.133 0.000 2.091 113 I HA -0.379 3.789 4.170 -0.003 0.000 0.239 113 I C 2.260 178.430 176.117 0.089 0.000 1.061 113 I CA 2.087 63.447 61.300 0.100 0.000 1.317 113 I CB -0.944 37.086 38.000 0.050 0.000 1.031 113 I HN 0.287 nan 8.210 nan 0.000 0.401 114 T N -0.025 114.568 114.554 0.065 0.000 2.746 114 T HA -0.226 4.122 4.350 -0.003 0.000 0.267 114 T C 1.840 176.565 174.700 0.041 0.000 1.039 114 T CA 1.330 63.455 62.100 0.041 0.000 1.142 114 T CB -0.372 68.508 68.868 0.019 0.000 0.866 114 T HN 0.398 nan 8.240 nan 0.000 0.444 115 Q N 0.460 120.285 119.800 0.042 0.000 2.029 115 Q HA -0.124 4.214 4.340 -0.003 0.000 0.209 115 Q C 2.406 178.491 176.000 0.142 0.000 0.999 115 Q CA 1.729 57.517 55.803 -0.025 0.000 0.857 115 Q CB -0.538 28.178 28.738 -0.037 0.000 0.926 115 Q HN 0.532 nan 8.270 nan 0.000 0.415 116 I N 0.520 121.309 120.570 0.365 0.000 2.179 116 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 116 I C 2.459 178.783 176.117 0.345 0.000 1.088 116 I CA 1.023 62.628 61.300 0.509 0.000 1.357 116 I CB -0.470 37.741 38.000 0.352 0.000 1.051 116 I HN 0.164 nan 8.210 nan 0.000 0.409 117 A N 0.068 123.003 122.820 0.192 0.000 1.972 117 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 117 A C 2.287 179.920 177.584 0.082 0.000 1.169 117 A CA 1.538 53.650 52.037 0.125 0.000 0.635 117 A CB -0.553 18.488 19.000 0.070 0.000 0.810 117 A HN 0.490 nan 8.150 nan 0.000 0.446 118 Q N -1.189 118.639 119.800 0.047 0.000 2.172 118 Q HA -0.082 4.256 4.340 -0.003 0.000 0.200 118 Q C 1.997 177.965 176.000 -0.052 0.000 0.964 118 Q CA 1.709 57.505 55.803 -0.013 0.000 0.855 118 Q CB -0.104 28.606 28.738 -0.047 0.000 0.918 118 Q HN 0.691 nan 8.270 nan 0.000 0.444 119 T N -0.285 114.230 114.554 -0.065 0.000 2.814 119 T HA -0.006 4.342 4.350 -0.003 0.000 0.254 119 T C 1.000 175.479 174.700 -0.369 0.000 1.037 119 T CA 0.895 62.835 62.100 -0.267 0.000 1.143 119 T CB -0.069 68.581 68.868 -0.364 0.000 0.866 119 T HN 0.149 nan 8.240 nan 0.000 0.431 120 F N 1.040 121.046 119.950 0.093 0.000 2.731 120 F HA 0.481 5.003 4.527 -0.008 0.000 0.298 120 F C 1.489 177.305 175.800 0.026 0.000 1.106 120 F CA 0.018 58.047 58.000 0.049 0.000 1.329 120 F CB 0.038 39.059 39.000 0.035 0.000 1.100 120 F HN 0.334 nan 8.300 nan 0.000 0.592 121 G N -0.053 108.836 108.800 0.148 0.000 2.712 121 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.686 121 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.686 121 G C 0.550 175.505 174.900 0.091 0.000 1.181 121 G CA -0.376 44.779 45.100 0.092 0.000 0.762 121 G HN -0.014 nan 8.290 nan 0.000 0.641 122 S N 0.494 116.225 115.700 0.052 0.000 2.400 122 S HA -0.206 4.262 4.470 -0.003 0.000 0.232 122 S C 2.387 177.006 174.600 0.031 0.000 1.025 122 S CA 2.530 60.753 58.200 0.037 0.000 0.993 122 S CB -0.168 63.040 63.200 0.013 0.000 0.808 122 S HN 1.027 nan 8.310 nan 0.000 0.478 123 Q N 1.202 121.019 119.800 0.029 0.000 2.500 123 Q HA 0.257 4.595 4.340 -0.003 0.000 0.213 123 Q C 1.334 177.340 176.000 0.009 0.000 0.974 123 Q CA 1.065 56.877 55.803 0.015 0.000 0.918 123 Q CB -0.653 28.090 28.738 0.010 0.000 0.980 123 Q HN 0.465 nan 8.270 nan 0.000 0.505 124 A N -0.002 122.834 122.820 0.028 0.000 2.267 124 A HA 0.362 4.680 4.320 -0.003 0.000 0.213 124 A C 0.096 177.679 177.584 -0.001 0.000 1.192 124 A CA -0.232 51.804 52.037 -0.003 0.000 0.851 124 A CB 0.616 19.627 19.000 0.019 0.000 0.881 124 A HN 0.143 nan 8.150 nan 0.000 0.494 125 V N 1.452 121.383 119.914 0.028 0.000 2.328 125 V HA 0.374 4.492 4.120 -0.003 0.000 0.278 125 V C -0.580 175.529 176.094 0.025 0.000 1.021 125 V CA -0.579 61.743 62.300 0.036 0.000 0.838 125 V CB 1.122 32.978 31.823 0.055 0.000 0.999 125 V HN 0.066 nan 8.190 nan 0.000 0.447 126 V N 5.605 125.541 119.914 0.037 0.000 2.398 126 V HA 0.442 4.560 4.120 -0.003 0.000 0.286 126 V C -0.026 176.114 176.094 0.076 0.000 1.026 126 V CA -0.625 61.700 62.300 0.042 0.000 0.868 126 V CB 1.982 33.839 31.823 0.056 0.000 0.982 126 V HN 0.599 nan 8.190 nan 0.000 0.443 127 V N 5.210 125.153 119.914 0.047 0.000 2.347 127 V HA 0.278 4.396 4.120 -0.003 0.000 0.280 127 V C -0.513 175.649 176.094 0.112 0.000 1.021 127 V CA -0.685 61.671 62.300 0.093 0.000 0.847 127 V CB 1.119 32.949 31.823 0.012 0.000 0.990 127 V HN 0.790 nan 8.190 nan 0.000 0.444 128 Y N 6.194 126.554 120.300 0.099 0.000 2.531 128 Y HA 0.432 4.980 4.550 -0.004 0.000 0.347 128 Y C 0.274 176.259 175.900 0.142 0.000 1.024 128 Y CA -0.161 57.987 58.100 0.079 0.000 1.306 128 Y CB 0.492 38.972 38.460 0.032 0.000 1.149 128 Y HN 0.528 nan 8.280 nan 0.000 0.527 129 I N 6.950 127.552 120.570 0.054 0.000 2.330 129 I HA 0.370 4.538 4.170 -0.003 0.000 0.286 129 I C -0.097 176.129 176.117 0.183 0.000 1.025 129 I CA -0.700 60.740 61.300 0.232 0.000 1.197 129 I CB 0.949 39.075 38.000 0.211 0.000 1.358 129 I HN 0.656 nan 8.210 nan 0.000 0.467 130 A N 5.704 128.755 122.820 0.385 0.000 2.309 130 A HA 0.811 5.129 4.320 -0.003 0.000 0.290 130 A C 0.060 177.791 177.584 0.245 0.000 1.206 130 A CA -0.195 52.042 52.037 0.334 0.000 0.850 130 A CB 0.436 19.633 19.000 0.328 0.000 1.118 130 A HN 0.821 nan 8.150 nan 0.000 0.523 131 A N 2.975 125.884 122.820 0.149 0.000 2.469 131 A HA 0.874 5.192 4.320 -0.003 0.000 0.299 131 A C -0.389 177.237 177.584 0.071 0.000 1.098 131 A CA -0.695 51.440 52.037 0.164 0.000 0.737 131 A CB 1.539 20.610 19.000 0.117 0.000 1.312 131 A HN 0.787 nan 8.150 nan 0.000 0.414 132 K N 0.603 121.076 120.400 0.121 0.000 2.523 132 K HA 0.395 4.713 4.320 -0.003 0.000 0.257 132 K C -1.055 175.618 176.600 0.122 0.000 0.932 132 K CA -0.664 55.606 56.287 -0.028 0.000 0.812 132 K CB 1.952 34.138 32.500 -0.525 0.000 1.326 132 K HN 0.802 nan 8.250 nan 0.000 0.433 133 R N 1.496 122.012 120.500 0.028 0.000 2.401 133 R HA 0.281 4.619 4.340 -0.003 0.000 0.299 133 R C -0.724 175.549 176.300 -0.046 0.000 1.064 133 R CA -0.225 55.811 56.100 -0.107 0.000 1.000 133 R CB 0.754 30.929 30.300 -0.210 0.000 0.973 133 R HN 0.152 nan 8.270 nan 0.000 0.438 134 V N 3.655 123.554 119.914 -0.025 0.000 2.524 134 V HA 0.082 4.200 4.120 -0.003 0.000 0.297 134 V C -0.768 175.309 176.094 -0.027 0.000 1.035 134 V CA -0.998 61.315 62.300 0.022 0.000 0.867 134 V CB 1.770 33.672 31.823 0.133 0.000 1.004 134 V HN 0.872 nan 8.190 nan 0.000 0.426 135 D N 4.121 124.498 120.400 -0.038 0.000 2.740 135 D HA -0.205 4.433 4.640 -0.003 0.000 0.231 135 D C 1.404 177.654 176.300 -0.083 0.000 1.194 135 D CA 1.769 55.739 54.000 -0.050 0.000 0.673 135 D CB -1.010 39.774 40.800 -0.027 0.000 0.995 135 D HN 1.519 nan 8.370 nan 0.000 0.411 136 G N -0.703 108.015 108.800 -0.136 0.000 2.212 136 G HA2 -0.338 3.619 3.960 -0.003 0.000 0.266 136 G HA3 -0.338 3.619 3.960 -0.003 0.000 0.266 136 G C 0.030 174.770 174.900 -0.265 0.000 0.978 136 G CA 0.603 45.586 45.100 -0.194 0.000 0.632 136 G HN 0.493 nan 8.290 nan 0.000 0.537 137 E N -0.205 119.868 120.200 -0.211 0.000 2.179 137 E HA 0.528 4.876 4.350 -0.003 0.000 0.275 137 E C -0.538 175.936 176.600 -0.209 0.000 0.945 137 E CA -0.987 55.297 56.400 -0.192 0.000 0.792 137 E CB 0.987 30.660 29.700 -0.043 0.000 1.125 137 E HN 0.080 nan 8.360 nan 0.000 0.397 138 F N 2.432 122.288 119.950 -0.156 0.000 2.506 138 F HA 0.110 4.637 4.527 -0.000 0.000 0.371 138 F C 0.613 176.436 175.800 0.038 0.000 1.078 138 F CA 0.296 58.232 58.000 -0.107 0.000 1.195 138 F CB 0.248 39.090 39.000 -0.265 0.000 1.099 138 F HN 0.118 nan 8.300 nan 0.000 0.548 139 M N 3.615 123.406 119.600 0.318 0.000 2.465 139 M HA 0.350 4.828 4.480 -0.003 0.000 0.316 139 M C -0.778 175.748 176.300 0.377 0.000 1.121 139 M CA -1.007 54.465 55.300 0.288 0.000 0.934 139 M CB 1.862 34.609 32.600 0.246 0.000 1.692 139 M HN 0.039 nan 8.290 nan 0.000 0.444 140 V N 3.337 123.387 119.914 0.227 0.000 2.508 140 V HA 0.274 4.392 4.120 -0.003 0.000 0.281 140 V C -0.583 175.615 176.094 0.174 0.000 1.041 140 V CA 0.109 62.532 62.300 0.205 0.000 1.016 140 V CB 0.119 31.956 31.823 0.024 0.000 0.984 140 V HN 0.561 nan 8.190 nan 0.000 0.478 141 F N 2.812 122.793 119.950 0.053 0.000 2.508 141 F HA 0.703 5.227 4.527 -0.004 0.000 0.325 141 F C 0.633 176.469 175.800 0.059 0.000 1.090 141 F CA -0.457 57.576 58.000 0.055 0.000 0.945 141 F CB 2.314 41.354 39.000 0.067 0.000 1.156 141 F HN 0.622 nan 8.300 nan 0.000 0.463 142 T N -2.308 112.366 114.554 0.201 0.000 2.724 142 T HA 0.485 4.833 4.350 -0.003 0.000 0.274 142 T C -1.062 173.776 174.700 0.230 0.000 0.984 142 T CA -0.880 61.298 62.100 0.129 0.000 1.024 142 T CB 0.666 69.535 68.868 0.002 0.000 1.320 142 T HN 0.441 nan 8.240 nan 0.000 0.555 143 Y N 0.652 121.016 120.300 0.107 0.000 3.001 143 Y HA -0.161 4.388 4.550 -0.002 0.000 0.187 143 Y C 1.036 177.004 175.900 0.113 0.000 1.462 143 Y CA 0.722 58.885 58.100 0.106 0.000 0.936 143 Y CB -2.734 35.768 38.460 0.070 0.000 1.337 143 Y HN 1.021 nan 8.280 nan 0.000 0.428 144 S N -1.520 114.282 115.700 0.170 0.000 3.631 144 S HA -0.105 4.363 4.470 -0.003 0.000 0.366 144 S C 1.482 176.149 174.600 0.112 0.000 0.993 144 S CA 1.419 59.690 58.200 0.118 0.000 1.167 144 S CB -1.449 61.835 63.200 0.140 0.000 0.909 144 S HN 2.267 nan 8.310 nan 0.000 0.478 145 G N 0.047 108.936 108.800 0.149 0.000 2.168 145 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.263 145 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.263 145 G C 0.366 175.415 174.900 0.250 0.000 0.977 145 G CA 0.805 46.003 45.100 0.164 0.000 0.659 145 G HN 0.660 nan 8.290 nan 0.000 0.533 146 E N -0.495 119.872 120.200 0.278 0.000 2.447 146 E HA 0.163 4.511 4.350 -0.003 0.000 0.195 146 E C 1.053 177.836 176.600 0.306 0.000 1.028 146 E CA 0.468 57.023 56.400 0.257 0.000 0.876 146 E CB 0.318 30.121 29.700 0.171 0.000 0.885 146 E HN 0.425 nan 8.360 nan 0.000 0.500 147 K N 1.409 122.005 120.400 0.327 0.000 2.502 147 K HA 0.153 4.471 4.320 -0.003 0.000 0.254 147 K C -1.050 175.298 176.600 -0.420 0.000 0.947 147 K CA -0.662 55.660 56.287 0.057 0.000 0.834 147 K CB 0.978 33.535 32.500 0.095 0.000 1.112 147 K HN -0.154 nan 8.250 nan 0.000 0.427 148 N N 2.565 120.758 118.700 -0.845 0.000 2.452 148 N HA -0.044 4.694 4.740 -0.003 0.000 0.266 148 N C 0.689 175.876 175.510 -0.539 0.000 1.209 148 N CA 0.444 52.744 53.050 -1.250 0.000 0.929 148 N CB 1.370 39.376 38.487 -0.802 0.000 1.063 148 N HN 0.741 nan 8.380 nan 0.000 0.472 149 T N 0.400 114.691 114.554 -0.439 0.000 3.067 149 T HA 0.175 4.523 4.350 -0.003 0.000 0.257 149 T C 1.269 175.857 174.700 -0.187 0.000 1.105 149 T CA 0.583 62.539 62.100 -0.240 0.000 1.104 149 T CB -0.087 68.645 68.868 -0.226 0.000 0.925 149 T HN 0.620 nan 8.240 nan 0.000 0.498 150 G N 1.525 110.210 108.800 -0.191 0.000 2.179 150 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.260 150 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.260 150 G C 0.019 174.880 174.900 -0.065 0.000 0.977 150 G CA 0.106 45.140 45.100 -0.109 0.000 0.641 150 G HN 0.675 nan 8.290 nan 0.000 0.533 151 I N 1.457 121.979 120.570 -0.081 0.000 2.342 151 I HA 0.385 4.553 4.170 -0.003 0.000 0.291 151 I C 1.003 177.156 176.117 0.060 0.000 1.010 151 I CA -0.891 60.391 61.300 -0.029 0.000 1.308 151 I CB 1.123 39.050 38.000 -0.122 0.000 1.400 151 I HN -0.037 nan 8.210 nan 0.000 0.488 152 L N 5.928 127.218 121.223 0.111 0.000 2.490 152 L HA -0.049 4.288 4.340 -0.003 0.000 0.274 152 L C 1.310 178.334 176.870 0.256 0.000 1.201 152 L CA -0.056 54.892 54.840 0.180 0.000 0.869 152 L CB 0.502 42.669 42.059 0.181 0.000 1.123 152 L HN 0.615 nan 8.230 nan 0.000 0.484 153 L N 4.129 125.539 121.223 0.312 0.000 2.043 153 L HA -0.231 4.107 4.340 -0.003 0.000 0.212 153 L C 2.685 179.768 176.870 0.355 0.000 1.075 153 L CA 2.001 57.055 54.840 0.356 0.000 0.752 153 L CB -0.541 41.726 42.059 0.346 0.000 0.891 153 L HN 0.769 nan 8.230 nan 0.000 0.432 154 R N -1.401 119.339 120.500 0.400 0.000 2.115 154 R HA -0.100 4.237 4.340 -0.003 0.000 0.230 154 R C 1.638 178.033 176.300 0.160 0.000 1.111 154 R CA 1.562 57.801 56.100 0.231 0.000 0.976 154 R CB -0.990 29.436 30.300 0.209 0.000 0.870 154 R HN 0.337 nan 8.270 nan 0.000 0.445 155 D N 0.217 120.739 120.400 0.204 0.000 2.149 155 D HA -0.166 4.472 4.640 -0.003 0.000 0.201 155 D C 1.472 177.929 176.300 0.262 0.000 0.972 155 D CA 0.900 55.014 54.000 0.189 0.000 0.835 155 D CB -0.380 40.528 40.800 0.179 0.000 0.966 155 D HN 0.407 nan 8.370 nan 0.000 0.476 156 W N 1.566 122.906 121.300 0.066 0.000 2.418 156 W HA -0.142 4.519 4.660 0.001 0.000 0.292 156 W C 1.662 178.205 176.519 0.040 0.000 1.213 156 W CA 0.469 57.848 57.345 0.056 0.000 1.283 156 W CB 0.237 29.739 29.460 0.071 0.000 1.119 156 W HN -0.232 nan 8.180 nan 0.000 0.542 157 V N 0.733 120.657 119.914 0.016 0.000 2.343 157 V HA -0.320 3.798 4.120 -0.003 0.000 0.247 157 V C 2.081 178.084 176.094 -0.151 0.000 1.051 157 V CA 1.716 63.939 62.300 -0.129 0.000 1.036 157 V CB -0.975 30.819 31.823 -0.048 0.000 0.654 157 V HN 0.054 nan 8.190 nan 0.000 0.451 158 V N -0.308 119.564 119.914 -0.069 0.000 2.307 158 V HA -0.217 3.901 4.120 -0.003 0.000 0.245 158 V C 2.518 178.561 176.094 -0.085 0.000 1.045 158 V CA 2.086 64.349 62.300 -0.062 0.000 1.024 158 V CB -0.597 31.217 31.823 -0.015 0.000 0.651 158 V HN 0.551 nan 8.190 nan 0.000 0.449 159 E N 0.550 120.713 120.200 -0.062 0.000 2.038 159 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 159 E C 2.110 178.557 176.600 -0.255 0.000 1.000 159 E CA 1.799 58.154 56.400 -0.074 0.000 0.803 159 E CB -0.643 29.129 29.700 0.120 0.000 0.750 159 E HN 0.293 nan 8.360 nan 0.000 0.448 160 V N 0.857 120.439 119.914 -0.552 0.000 2.252 160 V HA -0.321 3.797 4.120 -0.003 0.000 0.249 160 V C 2.496 178.416 176.094 -0.290 0.000 1.056 160 V CA 2.463 64.407 62.300 -0.594 0.000 1.022 160 V CB -0.648 30.693 31.823 -0.804 0.000 0.641 160 V HN 0.466 nan 8.190 nan 0.000 0.445 161 E N 0.335 120.403 120.200 -0.221 0.000 2.051 161 E HA -0.309 4.039 4.350 -0.003 0.000 0.192 161 E C 2.318 178.860 176.600 -0.096 0.000 0.991 161 E CA 1.877 58.196 56.400 -0.135 0.000 0.799 161 E CB -0.259 29.375 29.700 -0.111 0.000 0.748 161 E HN 0.608 nan 8.360 nan 0.000 0.449 162 K N 0.115 120.461 120.400 -0.090 0.000 2.147 162 K HA -0.142 4.176 4.320 -0.003 0.000 0.205 162 K C 2.003 178.577 176.600 -0.044 0.000 1.049 162 K CA 0.996 57.251 56.287 -0.053 0.000 0.936 162 K CB 0.054 32.532 32.500 -0.037 0.000 0.722 162 K HN 0.006 nan 8.250 nan 0.000 0.446 163 R N -0.514 119.949 120.500 -0.062 0.000 2.280 163 R HA -0.007 4.331 4.340 -0.003 0.000 0.207 163 R C 1.157 177.440 176.300 -0.027 0.000 1.043 163 R CA 1.043 57.120 56.100 -0.038 0.000 1.006 163 R CB -0.046 30.228 30.300 -0.044 0.000 0.885 163 R HN 0.604 nan 8.270 nan 0.000 0.467 164 G N -0.171 108.605 108.800 -0.040 0.000 2.148 164 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.203 164 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.203 164 G C 0.250 175.138 174.900 -0.019 0.000 0.993 164 G CA -0.001 45.086 45.100 -0.022 0.000 0.661 164 G HN 0.554 nan 8.290 nan 0.000 0.518 165 A N 0.007 122.798 122.820 -0.047 0.000 2.520 165 A HA 0.611 4.929 4.320 -0.003 0.000 0.235 165 A C 1.686 179.248 177.584 -0.037 0.000 1.065 165 A CA 1.445 53.455 52.037 -0.044 0.000 0.764 165 A CB 0.482 19.428 19.000 -0.090 0.000 1.002 165 A HN 1.510 nan 8.150 nan 0.000 0.502 166 G N 0.608 109.396 108.800 -0.020 0.000 2.510 166 G HA2 0.337 4.295 3.960 -0.003 0.000 0.212 166 G HA3 0.337 4.295 3.960 -0.003 0.000 0.212 166 G C 0.410 175.293 174.900 -0.028 0.000 1.151 166 G CA 0.796 45.886 45.100 -0.017 0.000 0.817 166 G HN 0.968 nan 8.290 nan 0.000 0.534 167 E N -1.198 118.983 120.200 -0.032 0.000 2.445 167 E HA 0.605 4.953 4.350 -0.003 0.000 0.279 167 E C -1.824 174.742 176.600 -0.056 0.000 1.018 167 E CA -0.997 55.378 56.400 -0.042 0.000 0.816 167 E CB 1.414 31.096 29.700 -0.030 0.000 1.356 167 E HN 0.024 nan 8.360 nan 0.000 0.462 168 I N 1.468 121.992 120.570 -0.077 0.000 2.436 168 I HA 0.258 4.426 4.170 -0.003 0.000 0.289 168 I C -0.744 175.292 176.117 -0.134 0.000 1.010 168 I CA -1.276 59.962 61.300 -0.103 0.000 1.098 168 I CB 2.157 40.084 38.000 -0.122 0.000 1.266 168 I HN 0.330 nan 8.210 nan 0.000 0.434 169 V N 7.025 126.828 119.914 -0.185 0.000 2.408 169 V HA 0.179 4.297 4.120 -0.003 0.000 0.267 169 V C -0.111 175.694 176.094 -0.482 0.000 1.047 169 V CA -0.420 61.675 62.300 -0.341 0.000 0.937 169 V CB 1.306 32.875 31.823 -0.423 0.000 0.999 169 V HN 0.394 nan 8.190 nan 0.000 0.472 170 L N 5.900 126.917 121.223 -0.342 0.000 2.272 170 L HA 0.743 5.081 4.340 -0.003 0.000 0.284 170 L C 0.586 177.298 176.870 -0.263 0.000 1.045 170 L CA 0.344 55.012 54.840 -0.288 0.000 0.842 170 L CB 0.729 42.677 42.059 -0.185 0.000 1.224 170 L HN 0.651 nan 8.230 nan 0.000 0.430 171 G N 2.390 111.002 108.800 -0.312 0.000 2.370 171 G HA2 0.379 4.337 3.960 -0.003 0.000 0.317 171 G HA3 0.379 4.337 3.960 -0.003 0.000 0.317 171 G C -0.721 174.176 174.900 -0.004 0.000 1.162 171 G CA -0.437 44.625 45.100 -0.062 0.000 0.922 171 G HN 0.548 nan 8.290 nan 0.000 0.454 172 S N 2.714 118.386 115.700 -0.046 0.000 2.416 172 S HA 0.184 4.652 4.470 -0.003 0.000 0.287 172 S C 1.588 176.148 174.600 -0.068 0.000 1.139 172 S CA -0.793 57.376 58.200 -0.052 0.000 1.058 172 S CB 0.129 63.292 63.200 -0.062 0.000 0.967 172 S HN 0.425 nan 8.310 nan 0.000 0.495 173 I N 3.513 124.040 120.570 -0.071 0.000 2.361 173 I HA -0.117 4.051 4.170 -0.003 0.000 0.251 173 I C 1.600 177.641 176.117 -0.127 0.000 1.133 173 I CA 0.845 62.073 61.300 -0.120 0.000 1.413 173 I CB -0.139 37.729 38.000 -0.220 0.000 1.073 173 I HN 0.545 nan 8.210 nan 0.000 0.424 174 D N 0.810 121.148 120.400 -0.103 0.000 2.351 174 D HA -0.113 4.525 4.640 -0.003 0.000 0.216 174 D C 1.829 178.073 176.300 -0.095 0.000 0.968 174 D CA 0.811 54.759 54.000 -0.087 0.000 0.899 174 D CB -0.060 40.713 40.800 -0.045 0.000 0.907 174 D HN 0.254 nan 8.370 nan 0.000 0.514 175 R N 0.041 120.474 120.500 -0.112 0.000 2.437 175 R HA 0.138 4.476 4.340 -0.003 0.000 0.257 175 R C 0.281 176.482 176.300 -0.165 0.000 0.927 175 R CA -0.555 55.456 56.100 -0.148 0.000 1.078 175 R CB -0.248 29.946 30.300 -0.176 0.000 1.161 175 R HN 0.123 nan 8.270 nan 0.000 0.529 176 L N 1.155 122.293 121.223 -0.142 0.000 2.513 176 L HA 0.220 4.558 4.340 -0.003 0.000 0.272 176 L C 1.111 177.910 176.870 -0.117 0.000 1.187 176 L CA 1.298 56.054 54.840 -0.139 0.000 0.895 176 L CB 0.374 42.366 42.059 -0.112 0.000 1.147 176 L HN 0.591 nan 8.230 nan 0.000 0.483 177 G N 2.217 110.945 108.800 -0.120 0.000 2.175 177 G HA2 -0.316 3.641 3.960 -0.003 0.000 0.265 177 G HA3 -0.316 3.641 3.960 -0.003 0.000 0.265 177 G C 0.428 175.270 174.900 -0.097 0.000 0.979 177 G CA 0.791 45.837 45.100 -0.089 0.000 0.663 177 G HN 1.128 nan 8.290 nan 0.000 0.533 178 T N -2.861 111.614 114.554 -0.132 0.000 2.927 178 T HA 0.722 5.070 4.350 -0.003 0.000 0.281 178 T C 0.507 175.107 174.700 -0.167 0.000 0.998 178 T CA -0.311 61.709 62.100 -0.134 0.000 1.019 178 T CB 1.853 70.634 68.868 -0.145 0.000 1.061 178 T HN -0.001 nan 8.240 nan 0.000 0.518 179 K N 0.906 121.223 120.400 -0.138 0.000 2.706 179 K HA 0.198 4.516 4.320 -0.003 0.000 0.203 179 K C 1.070 177.615 176.600 -0.092 0.000 1.102 179 K CA -0.083 56.132 56.287 -0.121 0.000 1.058 179 K CB 0.774 33.243 32.500 -0.052 0.000 0.779 179 K HN 0.755 nan 8.250 nan 0.000 0.483 180 S N -0.658 114.914 115.700 -0.213 0.000 2.540 180 S HA 0.357 4.825 4.470 -0.003 0.000 0.218 180 S C 0.746 175.001 174.600 -0.575 0.000 0.977 180 S CA 0.067 58.139 58.200 -0.213 0.000 0.918 180 S CB 0.606 63.727 63.200 -0.131 0.000 0.806 180 S HN 0.334 nan 8.310 nan 0.000 0.496 181 G N 0.179 108.390 108.800 -0.981 0.000 2.348 181 G HA2 0.171 4.129 3.960 -0.003 0.000 0.606 181 G HA3 0.171 4.129 3.960 -0.003 0.000 0.606 181 G C -1.098 173.434 174.900 -0.613 0.000 1.466 181 G CA -1.200 43.215 45.100 -1.143 0.000 0.950 181 G HN 0.158 nan 8.290 nan 0.000 0.657 182 Y N 0.315 120.356 120.300 -0.432 0.000 2.426 182 Y HA 0.297 4.848 4.550 0.000 0.000 0.344 182 Y C 1.306 177.068 175.900 -0.229 0.000 1.256 182 Y CA 0.584 58.495 58.100 -0.315 0.000 1.451 182 Y CB 0.704 38.973 38.460 -0.319 0.000 1.342 182 Y HN 0.473 nan 8.280 nan 0.000 0.600 183 D N 1.260 121.662 120.400 0.004 0.000 2.545 183 D HA -0.005 4.633 4.640 -0.003 0.000 0.227 183 D C 1.119 177.404 176.300 -0.026 0.000 1.150 183 D CA 0.209 54.193 54.000 -0.027 0.000 1.046 183 D CB 0.000 40.779 40.800 -0.037 0.000 1.098 183 D HN 0.740 nan 8.370 nan 0.000 0.502 184 T N -0.595 113.951 114.554 -0.013 0.000 2.833 184 T HA -0.177 4.171 4.350 -0.003 0.000 0.269 184 T C 1.566 176.275 174.700 0.015 0.000 1.054 184 T CA 0.843 62.937 62.100 -0.010 0.000 1.135 184 T CB -0.031 68.840 68.868 0.005 0.000 0.869 184 T HN 0.400 nan 8.240 nan 0.000 0.466 185 E N 0.485 120.712 120.200 0.046 0.000 2.077 185 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 185 E C 2.180 178.844 176.600 0.108 0.000 0.989 185 E CA 1.177 57.642 56.400 0.109 0.000 0.800 185 E CB -0.248 29.543 29.700 0.151 0.000 0.746 185 E HN 0.618 nan 8.360 nan 0.000 0.452 186 M N 0.415 119.997 119.600 -0.029 0.000 2.132 186 M HA -0.140 4.338 4.480 -0.003 0.000 0.263 186 M C 2.078 178.280 176.300 -0.164 0.000 1.065 186 M CA 1.292 56.376 55.300 -0.360 0.000 1.122 186 M CB -0.071 32.231 32.600 -0.496 0.000 1.365 186 M HN 0.112 nan 8.290 nan 0.000 0.411 187 I N 0.173 120.682 120.570 -0.102 0.000 2.127 187 I HA -0.354 3.814 4.170 -0.003 0.000 0.241 187 I C 2.434 178.534 176.117 -0.028 0.000 1.075 187 I CA 1.630 62.882 61.300 -0.080 0.000 1.334 187 I CB -0.583 37.356 38.000 -0.102 0.000 1.040 187 I HN 0.300 nan 8.210 nan 0.000 0.405 188 R N -0.040 120.468 120.500 0.015 0.000 2.105 188 R HA -0.197 4.141 4.340 -0.003 0.000 0.239 188 R C 2.338 178.685 176.300 0.078 0.000 1.135 188 R CA 1.726 57.852 56.100 0.045 0.000 0.967 188 R CB -0.573 29.768 30.300 0.068 0.000 0.861 188 R HN 0.283 nan 8.270 nan 0.000 0.442 189 F N 0.911 120.841 119.950 -0.032 0.000 2.134 189 F HA -0.196 4.328 4.527 -0.003 0.000 0.299 189 F C 1.916 177.688 175.800 -0.045 0.000 1.097 189 F CA 1.342 59.337 58.000 -0.008 0.000 1.264 189 F CB -0.102 38.904 39.000 0.011 0.000 1.001 189 F HN -0.271 nan 8.300 nan 0.000 0.479 190 V N 0.374 120.246 119.914 -0.071 0.000 2.591 190 V HA -0.180 3.938 4.120 -0.003 0.000 0.249 190 V C 2.392 178.396 176.094 -0.151 0.000 1.053 190 V CA 1.682 63.889 62.300 -0.155 0.000 1.068 190 V CB -0.711 31.070 31.823 -0.070 0.000 0.689 190 V HN 0.226 nan 8.190 nan 0.000 0.462 191 R N 1.530 121.969 120.500 -0.102 0.000 2.103 191 R HA -0.151 4.187 4.340 -0.003 0.000 0.242 191 R C -0.292 175.954 176.300 -0.090 0.000 1.142 191 R CA 2.216 58.268 56.100 -0.080 0.000 0.960 191 R CB -1.710 28.562 30.300 -0.047 0.000 0.858 191 R HN 0.431 nan 8.270 nan 0.000 0.439 192 P HA -0.027 nan 4.420 nan 0.000 0.229 192 P C 0.573 177.803 177.300 -0.117 0.000 1.160 192 P CA 0.984 64.023 63.100 -0.103 0.000 0.777 192 P CB 0.062 31.697 31.700 -0.109 0.000 0.814 193 L N -2.466 118.664 121.223 -0.155 0.000 2.509 193 L HA 0.126 4.464 4.340 -0.003 0.000 0.222 193 L C 1.033 177.839 176.870 -0.106 0.000 1.123 193 L CA 0.590 55.342 54.840 -0.148 0.000 0.856 193 L CB -0.169 41.766 42.059 -0.206 0.000 0.985 193 L HN -0.005 nan 8.230 nan 0.000 0.456 194 T N -1.721 112.775 114.554 -0.096 0.000 2.894 194 T HA 0.264 4.612 4.350 -0.003 0.000 0.309 194 T C 0.615 175.274 174.700 -0.069 0.000 1.208 194 T CA -0.120 61.930 62.100 -0.083 0.000 1.016 194 T CB 1.685 70.496 68.868 -0.095 0.000 1.192 194 T HN 0.110 nan 8.240 nan 0.000 0.491 195 T N 1.419 115.937 114.554 -0.060 0.000 3.069 195 T HA 0.403 4.751 4.350 -0.003 0.000 0.252 195 T C 0.845 175.517 174.700 -0.046 0.000 1.053 195 T CA -0.205 61.867 62.100 -0.048 0.000 0.964 195 T CB -0.276 68.567 68.868 -0.041 0.000 1.005 195 T HN 0.428 nan 8.240 nan 0.000 0.532 196 L N 1.893 123.083 121.223 -0.056 0.000 2.452 196 L HA 0.377 4.715 4.340 -0.003 0.000 0.267 196 L C -2.266 174.575 176.870 -0.048 0.000 1.188 196 L CA -2.384 52.424 54.840 -0.054 0.000 0.821 196 L CB -0.028 41.990 42.059 -0.069 0.000 1.102 196 L HN -0.065 nan 8.230 nan 0.000 0.470 197 P HA 0.085 nan 4.420 nan 0.000 0.264 197 P C -0.737 176.536 177.300 -0.045 0.000 1.193 197 P CA 0.483 63.565 63.100 -0.030 0.000 0.763 197 P CB 0.373 32.061 31.700 -0.020 0.000 0.810 198 I N 4.547 125.091 120.570 -0.044 0.000 2.362 198 I HA 0.269 4.437 4.170 -0.003 0.000 0.289 198 I C -0.147 175.923 176.117 -0.078 0.000 0.994 198 I CA -0.843 60.412 61.300 -0.074 0.000 1.158 198 I CB 1.179 39.130 38.000 -0.081 0.000 1.315 198 I HN 0.068 nan 8.210 nan 0.000 0.451 199 I N 5.933 126.439 120.570 -0.107 0.000 2.304 199 I HA 0.364 4.531 4.170 -0.003 0.000 0.291 199 I C 0.740 176.745 176.117 -0.187 0.000 1.018 199 I CA -0.712 60.517 61.300 -0.119 0.000 1.260 199 I CB 0.844 38.787 38.000 -0.094 0.000 1.390 199 I HN 0.492 nan 8.210 nan 0.000 0.475 200 A N 6.318 128.967 122.820 -0.286 0.000 2.401 200 A HA 0.424 4.742 4.320 -0.003 0.000 0.259 200 A C -0.498 176.973 177.584 -0.189 0.000 1.103 200 A CA 0.220 52.014 52.037 -0.404 0.000 0.789 200 A CB -0.074 18.373 19.000 -0.922 0.000 1.035 200 A HN 0.787 nan 8.150 nan 0.000 0.491 201 H N 1.334 120.335 119.070 -0.115 0.000 2.865 201 H HA 0.629 5.184 4.556 -0.001 0.000 0.362 201 H C -0.817 174.576 175.328 0.108 0.000 1.114 201 H CA -0.332 55.756 56.048 0.068 0.000 1.208 201 H CB 0.771 30.522 29.762 -0.019 0.000 1.727 201 H HN 0.904 nan 8.280 nan 0.000 0.534 202 R N 2.731 123.002 120.500 -0.381 0.000 1.063 202 R HA -0.002 4.336 4.340 -0.003 0.000 0.428 202 R C 0.338 176.386 176.300 -0.421 0.000 1.336 202 R CA 0.762 56.584 56.100 -0.462 0.000 0.920 202 R CB -1.508 28.552 30.300 -0.399 0.000 2.969 202 R HN 1.356 nan 8.270 nan 0.000 0.513 203 G N -0.131 108.366 108.800 -0.506 0.000 2.284 203 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.201 203 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.201 203 G C 0.195 174.677 174.900 -0.696 0.000 0.998 203 G CA 0.065 44.846 45.100 -0.532 0.000 0.651 203 G HN 1.287 nan 8.290 nan 0.000 0.489 204 A N 0.633 122.847 122.820 -1.009 0.000 2.520 204 A HA 0.609 4.927 4.320 -0.003 0.000 0.245 204 A C 1.466 178.884 177.584 -0.276 0.000 1.072 204 A CA 1.638 53.168 52.037 -0.846 0.000 0.761 204 A CB 0.546 18.864 19.000 -1.137 0.000 1.004 204 A HN 1.697 nan 8.150 nan 0.000 0.499 205 G N 1.660 110.526 108.800 0.109 0.000 2.663 205 G HA2 0.314 4.272 3.960 -0.003 0.000 0.200 205 G HA3 0.314 4.272 3.960 -0.003 0.000 0.200 205 G C 0.320 175.221 174.900 0.001 0.000 1.114 205 G CA 0.396 45.532 45.100 0.060 0.000 0.861 205 G HN 0.892 nan 8.290 nan 0.000 0.702 206 K N -0.888 119.457 120.400 -0.092 0.000 2.495 206 K HA 0.572 4.890 4.320 -0.003 0.000 0.268 206 K C 0.665 177.233 176.600 -0.053 0.000 1.008 206 K CA -0.919 55.239 56.287 -0.216 0.000 0.882 206 K CB 1.232 33.488 32.500 -0.407 0.000 1.443 206 K HN -0.109 nan 8.250 nan 0.000 0.447 207 M N 0.854 120.376 119.600 -0.131 0.000 2.108 207 M HA -0.175 4.303 4.480 -0.003 0.000 0.261 207 M C 1.222 177.523 176.300 0.001 0.000 1.066 207 M CA 2.017 57.236 55.300 -0.135 0.000 1.107 207 M CB -0.434 31.835 32.600 -0.551 0.000 1.356 207 M HN 0.710 nan 8.290 nan 0.000 0.406 208 E N -0.507 119.588 120.200 -0.175 0.000 2.209 208 E HA -0.196 4.152 4.350 -0.003 0.000 0.196 208 E C 1.605 178.335 176.600 0.216 0.000 0.993 208 E CA 1.263 57.704 56.400 0.067 0.000 0.819 208 E CB -0.411 29.264 29.700 -0.042 0.000 0.745 208 E HN 0.644 nan 8.360 nan 0.000 0.477 209 H N -1.382 117.774 119.070 0.143 0.000 2.387 209 H HA -0.089 4.464 4.556 -0.005 0.000 0.299 209 H C 1.501 176.924 175.328 0.158 0.000 1.090 209 H CA 0.885 56.979 56.048 0.077 0.000 1.332 209 H CB -0.070 29.622 29.762 -0.117 0.000 1.386 209 H HN 0.158 nan 8.280 nan 0.000 0.516 210 F N 0.064 120.198 119.950 0.307 0.000 2.146 210 F HA -0.170 4.352 4.527 -0.007 0.000 0.298 210 F C 2.360 178.226 175.800 0.109 0.000 1.096 210 F CA 0.457 58.558 58.000 0.168 0.000 1.275 210 F CB -0.220 38.936 39.000 0.261 0.000 1.008 210 F HN 0.105 nan 8.300 nan 0.000 0.480 211 L N 0.681 122.203 121.223 0.498 0.000 2.017 211 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 211 L C 2.048 179.075 176.870 0.263 0.000 1.073 211 L CA 1.899 56.999 54.840 0.434 0.000 0.745 211 L CB -0.877 41.427 42.059 0.408 0.000 0.894 211 L HN 0.146 nan 8.230 nan 0.000 0.432 212 E N -0.548 119.772 120.200 0.200 0.000 2.153 212 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 212 E C 2.123 178.747 176.600 0.040 0.000 0.988 212 E CA 1.117 57.590 56.400 0.123 0.000 0.811 212 E CB -0.296 29.482 29.700 0.129 0.000 0.746 212 E HN 0.667 nan 8.360 nan 0.000 0.466 213 A N 0.417 123.193 122.820 -0.074 0.000 1.970 213 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 213 A C 1.710 179.163 177.584 -0.220 0.000 1.170 213 A CA 0.762 52.633 52.037 -0.277 0.000 0.645 213 A CB -0.391 18.187 19.000 -0.702 0.000 0.816 213 A HN 0.131 nan 8.150 nan 0.000 0.447 214 F N 0.142 120.089 119.950 -0.005 0.000 2.259 214 F HA 0.025 4.550 4.527 -0.003 0.000 0.298 214 F C 2.005 177.810 175.800 0.008 0.000 1.088 214 F CA 0.606 58.609 58.000 0.006 0.000 1.358 214 F CB -0.625 38.405 39.000 0.051 0.000 1.040 214 F HN 0.081 nan 8.300 nan 0.000 0.505 215 L N -0.600 120.742 121.223 0.197 0.000 2.141 215 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 215 L C 2.561 179.474 176.870 0.071 0.000 1.094 215 L CA 1.039 55.949 54.840 0.117 0.000 0.763 215 L CB -0.971 41.147 42.059 0.097 0.000 0.908 215 L HN 0.100 nan 8.230 nan 0.000 0.437 216 A N -0.461 122.386 122.820 0.046 0.000 2.172 216 A HA 0.119 4.437 4.320 -0.003 0.000 0.216 216 A C 1.826 179.416 177.584 0.009 0.000 1.154 216 A CA 1.297 53.343 52.037 0.015 0.000 0.701 216 A CB -0.417 18.571 19.000 -0.019 0.000 0.789 216 A HN 0.565 nan 8.150 nan 0.000 0.465 217 G N -2.946 105.872 108.800 0.031 0.000 2.227 217 G HA2 0.226 4.184 3.960 -0.003 0.000 0.168 217 G HA3 0.226 4.184 3.960 -0.003 0.000 0.168 217 G C 0.358 175.277 174.900 0.031 0.000 1.006 217 G CA 0.056 45.171 45.100 0.025 0.000 0.684 217 G HN 1.425 nan 8.290 nan 0.000 0.489 218 A N 0.394 123.232 122.820 0.029 0.000 2.445 218 A HA 0.555 4.873 4.320 -0.003 0.000 0.242 218 A C 1.004 178.711 177.584 0.204 0.000 1.075 218 A CA 0.860 52.905 52.037 0.014 0.000 0.777 218 A CB 0.323 19.202 19.000 -0.201 0.000 1.013 218 A HN 0.186 nan 8.150 nan 0.000 0.493 219 D N 0.248 120.729 120.400 0.136 0.000 2.355 219 D HA 0.338 4.976 4.640 -0.003 0.000 0.206 219 D C 0.546 177.006 176.300 0.266 0.000 1.010 219 D CA 1.400 55.495 54.000 0.158 0.000 0.875 219 D CB 0.520 41.352 40.800 0.053 0.000 0.966 219 D HN 0.685 nan 8.370 nan 0.000 0.512 220 A N 0.193 123.160 122.820 0.246 0.000 2.594 220 A HA 0.732 5.050 4.320 -0.003 0.000 0.291 220 A C -1.601 175.999 177.584 0.027 0.000 1.105 220 A CA -0.492 51.710 52.037 0.274 0.000 0.694 220 A CB 1.926 21.001 19.000 0.126 0.000 1.291 220 A HN 0.013 nan 8.150 nan 0.000 0.410 221 A N 0.993 123.845 122.820 0.052 0.000 2.343 221 A HA 0.719 5.037 4.320 -0.003 0.000 0.308 221 A C -0.553 177.141 177.584 0.184 0.000 1.092 221 A CA -0.493 51.457 52.037 -0.145 0.000 0.751 221 A CB 1.033 19.879 19.000 -0.256 0.000 1.203 221 A HN 0.710 nan 8.150 nan 0.000 0.452 222 K N 1.446 121.932 120.400 0.143 0.000 2.207 222 K HA 0.794 5.112 4.320 -0.003 0.000 0.255 222 K C -0.545 176.284 176.600 0.381 0.000 0.941 222 K CA -0.262 56.168 56.287 0.240 0.000 0.825 222 K CB 1.797 34.317 32.500 0.034 0.000 1.119 222 K HN 1.007 nan 8.250 nan 0.000 0.430 223 A N 2.734 125.762 122.820 0.346 0.000 2.588 223 A HA 0.529 4.847 4.320 -0.003 0.000 0.290 223 A C -1.329 176.263 177.584 0.014 0.000 1.136 223 A CA -0.569 51.528 52.037 0.101 0.000 0.681 223 A CB 1.290 20.170 19.000 -0.200 0.000 1.282 223 A HN 0.827 nan 8.150 nan 0.000 0.421 224 D N -1.357 118.925 120.400 -0.197 0.000 2.736 224 D HA 0.106 4.744 4.640 -0.003 0.000 0.146 224 D C 1.624 177.513 176.300 -0.685 0.000 1.409 224 D CA 0.847 54.645 54.000 -0.336 0.000 1.559 224 D CB -0.503 40.315 40.800 0.030 0.000 1.683 224 D HN 0.581 nan 8.370 nan 0.000 0.196 225 S N 0.636 116.145 115.700 -0.318 0.000 2.402 225 S HA -0.192 4.276 4.470 -0.003 0.000 0.233 225 S C 2.155 176.610 174.600 -0.240 0.000 1.030 225 S CA 1.086 59.069 58.200 -0.362 0.000 1.003 225 S CB -0.891 62.145 63.200 -0.273 0.000 0.813 225 S HN 0.203 nan 8.310 nan 0.000 0.477 226 V N 0.815 120.580 119.914 -0.248 0.000 2.324 226 V HA -0.168 3.950 4.120 -0.003 0.000 0.250 226 V C 2.154 178.165 176.094 -0.139 0.000 1.060 226 V CA 2.089 64.258 62.300 -0.218 0.000 1.042 226 V CB -0.807 30.819 31.823 -0.328 0.000 0.650 226 V HN 0.529 nan 8.190 nan 0.000 0.450 227 F N -0.049 119.873 119.950 -0.047 0.000 2.149 227 F HA 0.018 4.544 4.527 -0.001 0.000 0.294 227 F C 2.347 178.312 175.800 0.275 0.000 1.095 227 F CA 1.512 59.563 58.000 0.085 0.000 1.276 227 F CB -1.420 37.542 39.000 -0.062 0.000 1.023 227 F HN 0.307 nan 8.300 nan 0.000 0.480 228 H N -1.468 117.836 119.070 0.389 0.000 2.352 228 H HA -0.135 4.418 4.556 -0.005 0.000 0.299 228 H C 1.628 177.036 175.328 0.133 0.000 1.097 228 H CA 1.612 57.814 56.048 0.256 0.000 1.311 228 H CB -0.477 29.226 29.762 -0.098 0.000 1.377 228 H HN 0.214 nan 8.280 nan 0.000 0.504 229 F N 0.087 120.142 119.950 0.176 0.000 2.732 229 F HA 0.186 4.713 4.527 -0.001 0.000 0.303 229 F C 0.406 176.186 175.800 -0.034 0.000 1.110 229 F CA -0.428 57.592 58.000 0.032 0.000 1.355 229 F CB 0.315 39.340 39.000 0.042 0.000 1.081 229 F HN -0.056 nan 8.300 nan 0.000 0.565 230 R N 0.366 120.951 120.500 0.141 0.000 3.641 230 R HA -0.240 4.098 4.340 -0.003 0.000 0.286 230 R C 0.692 177.052 176.300 0.101 0.000 1.153 230 R CA 0.841 56.987 56.100 0.076 0.000 0.775 230 R CB -2.244 27.989 30.300 -0.111 0.000 1.215 230 R HN 0.499 nan 8.270 nan 0.000 0.474 231 E N 0.220 120.488 120.200 0.114 0.000 2.152 231 E HA -0.015 4.333 4.350 -0.003 0.000 0.192 231 E C 0.595 177.237 176.600 0.070 0.000 0.983 231 E CA 0.838 57.281 56.400 0.071 0.000 0.818 231 E CB 0.172 29.902 29.700 0.050 0.000 0.758 231 E HN 0.420 nan 8.360 nan 0.000 0.467 232 I N 1.386 122.025 120.570 0.115 0.000 2.436 232 I HA 0.162 4.330 4.170 -0.003 0.000 0.289 232 I C -0.789 175.491 176.117 0.272 0.000 1.010 232 I CA -0.906 60.482 61.300 0.147 0.000 1.098 232 I CB 1.901 39.968 38.000 0.113 0.000 1.266 232 I HN -0.129 nan 8.210 nan 0.000 0.434 233 D N 4.405 124.922 120.400 0.195 0.000 2.264 233 D HA 0.221 4.859 4.640 -0.003 0.000 0.250 233 D C 0.799 177.187 176.300 0.147 0.000 1.113 233 D CA -0.375 53.751 54.000 0.209 0.000 0.871 233 D CB 1.830 42.721 40.800 0.152 0.000 1.167 233 D HN 0.249 nan 8.370 nan 0.000 0.447 234 V N 3.901 123.873 119.914 0.097 0.000 2.358 234 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 234 V C 2.379 178.441 176.094 -0.054 0.000 1.047 234 V CA 1.539 63.789 62.300 -0.083 0.000 1.035 234 V CB -0.631 31.035 31.823 -0.260 0.000 0.658 234 V HN 0.586 nan 8.190 nan 0.000 0.452 235 R N 0.956 121.446 120.500 -0.016 0.000 2.070 235 R HA -0.175 4.163 4.340 -0.003 0.000 0.233 235 R C 2.149 178.459 176.300 0.016 0.000 1.137 235 R CA 2.062 58.155 56.100 -0.012 0.000 0.945 235 R CB -0.731 29.567 30.300 -0.002 0.000 0.845 235 R HN 0.604 nan 8.270 nan 0.000 0.430 236 E N -0.115 120.110 120.200 0.041 0.000 2.097 236 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 236 E C 1.933 178.584 176.600 0.084 0.000 1.000 236 E CA 1.538 57.975 56.400 0.062 0.000 0.804 236 E CB -0.328 29.409 29.700 0.062 0.000 0.740 236 E HN 0.247 nan 8.360 nan 0.000 0.454 237 L N 1.571 122.823 121.223 0.048 0.000 2.012 237 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 237 L C 1.931 178.859 176.870 0.097 0.000 1.073 237 L CA 1.905 56.768 54.840 0.038 0.000 0.748 237 L CB -0.116 41.885 42.059 -0.097 0.000 0.891 237 L HN -0.095 nan 8.230 nan 0.000 0.431 238 K N -0.572 119.847 120.400 0.032 0.000 2.148 238 K HA -0.137 4.181 4.320 -0.003 0.000 0.204 238 K C 1.973 178.592 176.600 0.033 0.000 1.050 238 K CA 1.600 57.902 56.287 0.025 0.000 0.942 238 K CB -0.088 32.398 32.500 -0.024 0.000 0.724 238 K HN 0.516 nan 8.250 nan 0.000 0.446 239 E N -0.216 120.011 120.200 0.044 0.000 2.107 239 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 239 E C 1.774 178.394 176.600 0.033 0.000 0.982 239 E CA 0.904 57.318 56.400 0.024 0.000 0.809 239 E CB -0.112 29.604 29.700 0.026 0.000 0.756 239 E HN 0.313 nan 8.360 nan 0.000 0.459 240 Y N 1.710 122.013 120.300 0.005 0.000 2.114 240 Y HA -0.234 4.313 4.550 -0.005 0.000 0.284 240 Y C 1.940 177.895 175.900 0.091 0.000 1.143 240 Y CA 1.505 59.635 58.100 0.051 0.000 1.135 240 Y CB -0.270 38.254 38.460 0.106 0.000 0.980 240 Y HN -0.084 nan 8.280 nan 0.000 0.499 241 L N 0.174 121.460 121.223 0.104 0.000 2.012 241 L HA -0.256 4.082 4.340 -0.003 0.000 0.210 241 L C 2.532 179.360 176.870 -0.071 0.000 1.073 241 L CA 1.958 56.827 54.840 0.049 0.000 0.748 241 L CB -0.701 41.459 42.059 0.169 0.000 0.891 241 L HN 0.108 nan 8.230 nan 0.000 0.431 242 K N 0.746 121.099 120.400 -0.077 0.000 2.063 242 K HA -0.222 4.095 4.320 -0.003 0.000 0.208 242 K C 2.089 178.589 176.600 -0.167 0.000 1.048 242 K CA 1.492 57.717 56.287 -0.105 0.000 0.928 242 K CB -0.191 32.260 32.500 -0.081 0.000 0.713 242 K HN 0.088 nan 8.250 nan 0.000 0.442 243 K N -0.467 119.775 120.400 -0.264 0.000 2.074 243 K HA -0.182 4.135 4.320 -0.003 0.000 0.209 243 K C 0.707 176.991 176.600 -0.526 0.000 1.048 243 K CA 1.558 57.587 56.287 -0.429 0.000 0.926 243 K CB -0.118 32.023 32.500 -0.598 0.000 0.713 243 K HN 0.354 nan 8.250 nan 0.000 0.444 244 H N -1.124 117.806 119.070 -0.235 0.000 2.568 244 H HA 0.172 4.726 4.556 -0.004 0.000 0.302 244 H C 0.755 176.016 175.328 -0.112 0.000 1.065 244 H CA 0.632 56.564 56.048 -0.192 0.000 1.140 244 H CB 0.595 30.183 29.762 -0.290 0.000 1.474 244 H HN 0.572 nan 8.280 nan 0.000 0.545 245 G N 0.809 109.583 108.800 -0.043 0.000 2.143 245 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.249 245 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.249 245 G C 0.168 175.040 174.900 -0.046 0.000 0.981 245 G CA 0.284 45.363 45.100 -0.035 0.000 0.665 245 G HN 0.255 nan 8.290 nan 0.000 0.528 246 V N 0.543 120.420 119.914 -0.062 0.000 2.465 246 V HA 0.407 4.525 4.120 -0.003 0.000 0.279 246 V C 0.761 176.760 176.094 -0.158 0.000 1.045 246 V CA -0.530 61.694 62.300 -0.126 0.000 0.938 246 V CB 1.635 33.376 31.823 -0.137 0.000 0.986 246 V HN 0.335 nan 8.190 nan 0.000 0.467 247 N N 4.194 122.783 118.700 -0.184 0.000 2.895 247 N HA 0.204 4.942 4.740 -0.003 0.000 0.277 247 N C -0.436 174.968 175.510 -0.176 0.000 1.185 247 N CA -0.188 52.770 53.050 -0.153 0.000 1.106 247 N CB 0.170 38.585 38.487 -0.119 0.000 1.422 247 N HN 0.645 nan 8.380 nan 0.000 0.521 248 V N 0.417 120.240 119.914 -0.152 0.000 2.716 248 V HA 0.577 4.695 4.120 -0.003 0.000 0.304 248 V C 0.424 176.469 176.094 -0.081 0.000 1.053 248 V CA -1.136 61.091 62.300 -0.121 0.000 0.984 248 V CB 1.360 33.127 31.823 -0.094 0.000 1.021 248 V HN 0.273 nan 8.190 nan 0.000 0.467 249 R N 2.811 123.271 120.500 -0.067 0.000 2.316 249 R HA 0.555 4.893 4.340 -0.003 0.000 0.314 249 R C -0.557 175.713 176.300 -0.051 0.000 1.069 249 R CA -0.091 55.977 56.100 -0.054 0.000 0.959 249 R CB 0.426 30.698 30.300 -0.047 0.000 0.987 249 R HN 0.688 nan 8.270 nan 0.000 0.446 250 L N 0.000 121.195 121.223 -0.047 0.000 2.949 250 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 250 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 250 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502