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 1j4g_1_B DATA FIRST_RESID 0 DATA SEQUENCE MDVSFRLSGA TSSSYGVFIS NLRKALPNER KLYDIPLLRS SLPGSQRYAL DATA SEQUENCE IHLTNYADET ISVAIDVTNV YIMGYRAGDT SYFFNEASAT EAAKYVFKDA DATA SEQUENCE MRKVTLPYSG NYERLQTAAG KIRENIPLGL PALDSAITTL FYYNANSAAS DATA SEQUENCE ALMVLIQSTS EAARYKFIEQ QIGKRVDKTF LPSLAIISLE NSWSALSKQI DATA SEQUENCE QIASTNNGQF ESPVVLINAQ NQRVTITNVD AGVVTSNIAL L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.334 176.300 0.057 0.000 1.140 0 M CA 0.000 55.328 55.300 0.047 0.000 0.988 0 M CB 0.000 32.623 32.600 0.039 0.000 1.302 1 D N 1.765 122.221 120.400 0.093 0.000 2.414 1 D HA 0.565 5.205 4.640 0.000 0.000 0.242 1 D C -0.574 175.806 176.300 0.134 0.000 1.129 1 D CA 0.027 54.095 54.000 0.114 0.000 0.885 1 D CB 1.150 42.103 40.800 0.255 0.000 1.198 1 D HN 0.545 nan 8.370 nan 0.000 0.437 2 V N 1.366 121.363 119.914 0.139 0.000 2.789 2 V HA 0.534 4.654 4.120 0.000 0.000 0.311 2 V C -0.163 176.102 176.094 0.285 0.000 1.073 2 V CA -0.625 61.804 62.300 0.215 0.000 0.921 2 V CB 2.228 34.177 31.823 0.210 0.000 1.009 2 V HN 0.530 nan 8.190 nan 0.000 0.426 3 S N 3.187 119.061 115.700 0.290 0.000 2.566 3 S HA 0.854 5.325 4.470 0.000 0.000 0.298 3 S C -1.351 173.334 174.600 0.142 0.000 1.083 3 S CA -0.451 57.883 58.200 0.224 0.000 0.978 3 S CB 1.997 65.310 63.200 0.188 0.000 1.073 3 S HN 0.602 nan 8.310 nan 0.000 0.491 4 F N 1.574 121.363 119.950 -0.268 0.000 2.596 4 F HA 0.578 5.105 4.527 0.000 0.000 0.311 4 F C -1.156 174.491 175.800 -0.255 0.000 1.116 4 F CA -0.756 56.989 58.000 -0.424 0.000 0.957 4 F CB 1.304 39.603 39.000 -1.167 0.000 1.250 4 F HN 0.493 nan 8.300 nan 0.000 0.444 5 R N 6.091 126.081 120.500 -0.850 0.000 2.445 5 R HA 0.451 4.791 4.340 0.000 0.000 0.308 5 R C 0.299 176.017 176.300 -0.969 0.000 0.961 5 R CA -0.857 54.831 56.100 -0.688 0.000 0.862 5 R CB 1.736 31.821 30.300 -0.359 0.000 1.144 5 R HN 0.622 nan 8.270 nan 0.000 0.447 6 L N 0.862 121.674 121.223 -0.685 0.000 2.240 6 L HA 0.037 4.377 4.340 0.000 0.000 0.211 6 L C 0.905 177.671 176.870 -0.174 0.000 1.106 6 L CA 1.256 55.757 54.840 -0.566 0.000 0.793 6 L CB -0.431 41.166 42.059 -0.770 0.000 0.927 6 L HN 0.568 nan 8.230 nan 0.000 0.446 7 S N 0.122 115.768 115.700 -0.090 0.000 2.506 7 S HA 0.304 4.774 4.470 0.000 0.000 0.291 7 S C 1.266 175.863 174.600 -0.005 0.000 1.230 7 S CA 0.598 58.842 58.200 0.073 0.000 1.107 7 S CB -0.104 63.104 63.200 0.013 0.000 0.942 7 S HN 0.681 nan 8.310 nan 0.000 0.502 8 G N 3.163 111.987 108.800 0.041 0.000 2.143 8 G HA2 -0.157 3.804 3.960 0.000 0.000 0.249 8 G HA3 -0.157 3.804 3.960 0.000 0.000 0.249 8 G C 0.290 175.204 174.900 0.022 0.000 0.981 8 G CA 0.039 45.148 45.100 0.015 0.000 0.665 8 G HN 1.419 nan 8.290 nan 0.000 0.528 9 A N 0.132 122.965 122.820 0.022 0.000 2.483 9 A HA 0.710 5.030 4.320 0.000 0.000 0.238 9 A C 0.920 178.589 177.584 0.142 0.000 1.070 9 A CA 1.478 53.556 52.037 0.069 0.000 0.770 9 A CB 0.316 19.346 19.000 0.050 0.000 1.008 9 A HN 1.902 nan 8.150 nan 0.000 0.497 10 T N -1.388 113.280 114.554 0.190 0.000 2.887 10 T HA 0.505 4.855 4.350 0.000 0.000 0.292 10 T C 0.979 175.798 174.700 0.198 0.000 1.087 10 T CA 0.048 62.239 62.100 0.153 0.000 1.009 10 T CB 1.234 70.171 68.868 0.116 0.000 1.203 10 T HN 0.397 nan 8.240 nan 0.000 0.518 11 S N 0.636 116.421 115.700 0.141 0.000 2.382 11 S HA -0.112 4.358 4.470 0.000 0.000 0.228 11 S C 2.185 176.890 174.600 0.176 0.000 1.027 11 S CA 1.462 59.751 58.200 0.148 0.000 0.991 11 S CB -0.632 62.617 63.200 0.081 0.000 0.823 11 S HN 0.805 nan 8.310 nan 0.000 0.469 12 S N 1.853 117.636 115.700 0.139 0.000 2.368 12 S HA -0.130 4.340 4.470 0.000 0.000 0.225 12 S C 2.127 176.822 174.600 0.159 0.000 1.030 12 S CA 1.763 60.037 58.200 0.122 0.000 0.999 12 S CB -0.465 62.790 63.200 0.091 0.000 0.844 12 S HN 0.678 nan 8.310 nan 0.000 0.459 13 S N -0.498 115.336 115.700 0.222 0.000 2.453 13 S HA -0.068 4.403 4.470 0.000 0.000 0.231 13 S C 1.760 176.600 174.600 0.400 0.000 1.005 13 S CA 0.751 59.130 58.200 0.298 0.000 0.949 13 S CB -0.799 62.595 63.200 0.322 0.000 0.774 13 S HN 0.690 nan 8.310 nan 0.000 0.510 14 Y N 2.797 123.229 120.300 0.220 0.000 2.263 14 Y HA 0.182 4.732 4.550 0.000 0.000 0.292 14 Y C 2.396 178.279 175.900 -0.029 0.000 1.130 14 Y CA 0.810 58.879 58.100 -0.051 0.000 1.179 14 Y CB -1.025 37.420 38.460 -0.025 0.000 0.998 14 Y HN 0.279 nan 8.280 nan 0.000 0.532 15 G N -0.388 108.419 108.800 0.012 0.000 2.421 15 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 15 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 15 G C 1.773 176.608 174.900 -0.109 0.000 1.171 15 G CA 1.389 46.434 45.100 -0.091 0.000 0.775 15 G HN 0.346 nan 8.290 nan 0.000 0.543 16 V N 0.651 120.566 119.914 0.001 0.000 2.287 16 V HA -0.165 3.955 4.120 0.000 0.000 0.248 16 V C 2.358 178.461 176.094 0.016 0.000 1.053 16 V CA 1.987 64.304 62.300 0.028 0.000 1.027 16 V CB -0.643 31.240 31.823 0.100 0.000 0.646 16 V HN 0.419 nan 8.190 nan 0.000 0.447 17 F N 0.649 120.505 119.950 -0.156 0.000 2.095 17 F HA -0.201 4.327 4.527 0.000 0.000 0.298 17 F C 2.166 177.785 175.800 -0.302 0.000 1.104 17 F CA 1.694 59.565 58.000 -0.216 0.000 1.232 17 F CB -0.433 38.315 39.000 -0.422 0.000 0.987 17 F HN 0.042 nan 8.300 nan 0.000 0.475 18 I N 0.017 120.109 120.570 -0.797 0.000 2.286 18 I HA -0.246 3.924 4.170 0.000 0.000 0.248 18 I C 2.781 178.615 176.117 -0.472 0.000 1.115 18 I CA 1.651 62.439 61.300 -0.853 0.000 1.392 18 I CB -1.780 35.758 38.000 -0.770 0.000 1.065 18 I HN 0.335 nan 8.210 nan 0.000 0.418 19 S N 1.352 116.873 115.700 -0.298 0.000 2.359 19 S HA -0.184 4.286 4.470 0.000 0.000 0.224 19 S C 1.788 176.296 174.600 -0.152 0.000 1.035 19 S CA 1.667 59.761 58.200 -0.176 0.000 1.018 19 S CB -0.169 62.971 63.200 -0.101 0.000 0.876 19 S HN 0.430 nan 8.310 nan 0.000 0.448 20 N N 1.345 119.965 118.700 -0.134 0.000 2.244 20 N HA -0.038 4.703 4.740 0.000 0.000 0.183 20 N C 1.616 177.053 175.510 -0.121 0.000 1.016 20 N CA 0.902 53.906 53.050 -0.077 0.000 0.866 20 N CB -0.753 37.740 38.487 0.010 0.000 0.980 20 N HN 0.363 nan 8.380 nan 0.000 0.430 21 L N 1.853 122.921 121.223 -0.259 0.000 2.017 21 L HA -0.090 4.250 4.340 0.000 0.000 0.208 21 L C 2.051 178.802 176.870 -0.197 0.000 1.073 21 L CA 1.597 56.271 54.840 -0.275 0.000 0.745 21 L CB -0.563 41.170 42.059 -0.543 0.000 0.894 21 L HN 0.002 nan 8.230 nan 0.000 0.432 22 R N -0.297 120.077 120.500 -0.209 0.000 2.073 22 R HA -0.156 4.184 4.340 0.000 0.000 0.234 22 R C 2.214 178.456 176.300 -0.097 0.000 1.134 22 R CA 1.798 57.809 56.100 -0.147 0.000 0.952 22 R CB -0.381 29.835 30.300 -0.139 0.000 0.850 22 R HN 0.390 nan 8.270 nan 0.000 0.433 23 K N 0.295 120.645 120.400 -0.084 0.000 2.209 23 K HA -0.049 4.271 4.320 0.000 0.000 0.204 23 K C 2.024 178.598 176.600 -0.043 0.000 1.048 23 K CA 1.120 57.376 56.287 -0.052 0.000 0.940 23 K CB -0.037 32.440 32.500 -0.039 0.000 0.729 23 K HN 0.171 nan 8.250 nan 0.000 0.451 24 A N 1.390 124.180 122.820 -0.049 0.000 2.014 24 A HA -0.013 4.308 4.320 0.000 0.000 0.218 24 A C 0.966 178.527 177.584 -0.038 0.000 1.163 24 A CA 0.559 52.576 52.037 -0.033 0.000 0.652 24 A CB -0.343 18.642 19.000 -0.026 0.000 0.808 24 A HN 0.127 nan 8.150 nan 0.000 0.449 25 L N 1.942 123.133 121.223 -0.053 0.000 2.319 25 L HA 0.278 4.618 4.340 0.000 0.000 0.280 25 L C -2.160 174.683 176.870 -0.046 0.000 1.099 25 L CA -2.006 52.801 54.840 -0.054 0.000 0.828 25 L CB 0.398 42.418 42.059 -0.064 0.000 1.150 25 L HN 0.103 nan 8.230 nan 0.000 0.442 26 P HA 0.073 nan 4.420 nan 0.000 0.269 26 P C -1.293 175.984 177.300 -0.038 0.000 1.215 26 P CA -0.214 62.861 63.100 -0.042 0.000 0.780 26 P CB 0.607 32.278 31.700 -0.048 0.000 0.898 27 N N 0.094 118.774 118.700 -0.033 0.000 2.284 27 N HA 0.106 4.846 4.740 0.000 0.000 0.289 27 N C 0.352 175.844 175.510 -0.030 0.000 1.179 27 N CA -0.692 52.341 53.050 -0.029 0.000 0.774 27 N CB 2.228 40.700 38.487 -0.025 0.000 1.548 27 N HN 0.415 nan 8.380 nan 0.000 0.473 28 E N 0.358 120.540 120.200 -0.030 0.000 2.016 28 E HA -0.056 4.294 4.350 0.000 0.000 0.190 28 E C -0.151 176.430 176.600 -0.032 0.000 0.985 28 E CA 1.338 57.719 56.400 -0.032 0.000 0.802 28 E CB 0.359 30.038 29.700 -0.035 0.000 0.762 28 E HN 0.645 nan 8.360 nan 0.000 0.448 29 R N -1.669 118.811 120.500 -0.033 0.000 3.061 29 R HA 0.394 4.734 4.340 0.000 0.000 0.265 29 R C -1.188 175.093 176.300 -0.033 0.000 1.003 29 R CA -0.813 55.267 56.100 -0.035 0.000 0.871 29 R CB 0.725 30.999 30.300 -0.044 0.000 1.458 29 R HN -0.206 nan 8.270 nan 0.000 0.431 30 K N 0.680 121.058 120.400 -0.037 0.000 2.270 30 K HA 0.520 4.840 4.320 0.000 0.000 0.255 30 K C -1.481 175.084 176.600 -0.057 0.000 0.936 30 K CA -0.860 55.409 56.287 -0.029 0.000 0.809 30 K CB 1.915 34.405 32.500 -0.016 0.000 1.131 30 K HN 0.128 nan 8.250 nan 0.000 0.427 31 L N 3.818 125.010 121.223 -0.051 0.000 2.325 31 L HA 0.295 4.635 4.340 0.000 0.000 0.281 31 L C -0.952 175.901 176.870 -0.029 0.000 1.004 31 L CA -0.037 54.717 54.840 -0.144 0.000 0.823 31 L CB 0.401 42.393 42.059 -0.110 0.000 1.236 31 L HN 0.600 nan 8.230 nan 0.000 0.415 32 Y N 3.099 123.401 120.300 0.003 0.000 3.491 32 Y HA -0.275 4.275 4.550 0.000 0.000 0.215 32 Y C 1.160 177.066 175.900 0.011 0.000 1.219 32 Y CA 0.929 59.035 58.100 0.011 0.000 1.485 32 Y CB -2.114 36.359 38.460 0.021 0.000 1.450 32 Y HN 0.853 nan 8.280 nan 0.000 0.603 33 D N -1.307 119.148 120.400 0.092 0.000 3.012 33 D HA -0.219 4.421 4.640 0.000 0.000 0.222 33 D C -0.651 175.686 176.300 0.062 0.000 1.167 33 D CA 1.491 55.528 54.000 0.062 0.000 0.854 33 D CB -0.872 39.967 40.800 0.064 0.000 1.107 33 D HN 0.507 nan 8.370 nan 0.000 0.421 34 I N -0.010 120.604 120.570 0.074 0.000 2.406 34 I HA 0.402 4.572 4.170 0.000 0.000 0.290 34 I C -2.122 174.014 176.117 0.031 0.000 0.999 34 I CA -2.094 59.241 61.300 0.058 0.000 1.124 34 I CB 1.915 39.964 38.000 0.082 0.000 1.289 34 I HN -0.232 nan 8.210 nan 0.000 0.441 35 P HA 0.041 nan 4.420 nan 0.000 0.264 35 P C -0.846 176.458 177.300 0.007 0.000 1.193 35 P CA -0.185 62.917 63.100 0.002 0.000 0.763 35 P CB 0.458 32.153 31.700 -0.007 0.000 0.810 36 L N 5.623 126.841 121.223 -0.007 0.000 2.262 36 L HA 0.280 4.620 4.340 0.000 0.000 0.288 36 L C -0.583 176.279 176.870 -0.013 0.000 1.035 36 L CA -0.293 54.539 54.840 -0.013 0.000 0.820 36 L CB -0.181 41.861 42.059 -0.030 0.000 1.204 36 L HN 0.221 nan 8.230 nan 0.000 0.424 37 L N 4.790 126.014 121.223 0.002 0.000 2.483 37 L HA 0.212 4.552 4.340 0.000 0.000 0.275 37 L C 0.818 177.678 176.870 -0.017 0.000 1.220 37 L CA -0.358 54.482 54.840 0.000 0.000 0.833 37 L CB -0.003 42.077 42.059 0.034 0.000 1.102 37 L HN 0.555 nan 8.230 nan 0.000 0.490 38 R N 0.908 121.391 120.500 -0.028 0.000 2.543 38 R HA 0.039 4.379 4.340 0.000 0.000 0.277 38 R C 1.183 177.463 176.300 -0.034 0.000 1.074 38 R CA 0.286 56.364 56.100 -0.037 0.000 1.076 38 R CB 0.940 31.210 30.300 -0.049 0.000 0.993 38 R HN 0.828 nan 8.270 nan 0.000 0.459 39 S N 0.105 115.785 115.700 -0.033 0.000 2.425 39 S HA -0.040 4.430 4.470 0.000 0.000 0.225 39 S C 0.743 175.323 174.600 -0.032 0.000 1.024 39 S CA 0.385 58.569 58.200 -0.027 0.000 0.951 39 S CB 0.179 63.363 63.200 -0.026 0.000 0.796 39 S HN 0.631 nan 8.310 nan 0.000 0.498 40 S N 0.171 115.844 115.700 -0.045 0.000 2.546 40 S HA 0.769 5.239 4.470 0.000 0.000 0.272 40 S C -1.217 173.337 174.600 -0.076 0.000 1.140 40 S CA -0.967 57.199 58.200 -0.056 0.000 0.920 40 S CB 1.445 64.620 63.200 -0.041 0.000 1.083 40 S HN 0.343 nan 8.310 nan 0.000 0.476 41 L N 2.642 123.798 121.223 -0.110 0.000 2.424 41 L HA 0.675 5.015 4.340 0.000 0.000 0.258 41 L C -2.433 174.336 176.870 -0.169 0.000 0.995 41 L CA -2.185 52.575 54.840 -0.134 0.000 0.821 41 L CB 2.755 44.715 42.059 -0.165 0.000 1.383 41 L HN 0.546 nan 8.230 nan 0.000 0.410 42 P HA 0.060 nan 4.420 nan 0.000 0.272 42 P C 0.576 177.690 177.300 -0.311 0.000 1.240 42 P CA -0.193 62.807 63.100 -0.167 0.000 0.791 42 P CB 0.982 32.623 31.700 -0.098 0.000 0.978 43 G N 1.211 109.729 108.800 -0.470 0.000 2.469 43 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 43 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 43 G C 1.648 176.208 174.900 -0.566 0.000 1.150 43 G CA 1.295 45.790 45.100 -1.009 0.000 0.763 43 G HN 0.659 nan 8.290 nan 0.000 0.561 44 S N -0.281 115.282 115.700 -0.229 0.000 2.465 44 S HA -0.123 4.348 4.470 0.000 0.000 0.241 44 S C 1.898 176.455 174.600 -0.071 0.000 1.000 44 S CA 1.749 59.925 58.200 -0.040 0.000 0.964 44 S CB -0.174 63.035 63.200 0.014 0.000 0.763 44 S HN 0.628 nan 8.310 nan 0.000 0.512 45 Q N -0.781 118.924 119.800 -0.160 0.000 2.164 45 Q HA 0.335 4.675 4.340 0.000 0.000 0.226 45 Q C 1.791 177.645 176.000 -0.242 0.000 0.813 45 Q CA -0.288 55.428 55.803 -0.145 0.000 0.978 45 Q CB 0.258 28.927 28.738 -0.115 0.000 1.149 45 Q HN 0.493 nan 8.270 nan 0.000 0.489 46 R N 0.197 120.427 120.500 -0.450 0.000 2.275 46 R HA 0.042 4.382 4.340 0.000 0.000 0.199 46 R C -0.517 175.256 176.300 -0.877 0.000 0.989 46 R CA 0.659 56.328 56.100 -0.720 0.000 1.016 46 R CB 0.490 30.181 30.300 -1.016 0.000 0.918 46 R HN 0.025 nan 8.270 nan 0.000 0.473 47 Y N -0.785 119.468 120.300 -0.078 0.000 2.409 47 Y HA 0.599 5.150 4.550 0.000 0.000 0.343 47 Y C -0.149 175.729 175.900 -0.037 0.000 0.973 47 Y CA -1.270 56.802 58.100 -0.047 0.000 1.064 47 Y CB 1.943 40.374 38.460 -0.048 0.000 1.207 47 Y HN -0.087 nan 8.280 nan 0.000 0.452 48 A N 2.863 125.752 122.820 0.115 0.000 2.355 48 A HA 0.835 5.155 4.320 0.000 0.000 0.324 48 A C -1.727 175.890 177.584 0.055 0.000 1.117 48 A CA -0.685 51.388 52.037 0.059 0.000 0.785 48 A CB 1.127 20.141 19.000 0.023 0.000 1.254 48 A HN 0.614 nan 8.150 nan 0.000 0.453 49 L N 1.545 122.777 121.223 0.015 0.000 2.325 49 L HA 0.614 4.954 4.340 0.000 0.000 0.278 49 L C -0.527 176.245 176.870 -0.164 0.000 1.023 49 L CA -0.094 54.713 54.840 -0.055 0.000 0.811 49 L CB 1.435 43.452 42.059 -0.071 0.000 1.249 49 L HN 0.604 nan 8.230 nan 0.000 0.431 50 I N 3.416 123.904 120.570 -0.136 0.000 2.418 50 I HA 0.308 4.478 4.170 0.000 0.000 0.287 50 I C -0.795 175.246 176.117 -0.128 0.000 1.008 50 I CA -0.655 60.622 61.300 -0.037 0.000 1.104 50 I CB 1.126 39.226 38.000 0.167 0.000 1.264 50 I HN 0.445 nan 8.210 nan 0.000 0.438 51 H N 7.447 126.610 119.070 0.155 0.000 2.504 51 H HA 0.522 5.078 4.556 0.000 0.000 0.322 51 H C -0.766 174.576 175.328 0.022 0.000 1.055 51 H CA -0.532 55.572 56.048 0.092 0.000 1.231 51 H CB 1.563 31.371 29.762 0.076 0.000 1.417 51 H HN 0.342 nan 8.280 nan 0.000 0.472 52 L N 2.691 123.972 121.223 0.098 0.000 2.346 52 L HA 0.391 4.731 4.340 0.000 0.000 0.276 52 L C 0.207 177.037 176.870 -0.067 0.000 1.006 52 L CA -0.568 54.266 54.840 -0.011 0.000 0.817 52 L CB 1.974 44.029 42.059 -0.006 0.000 1.272 52 L HN 0.464 nan 8.230 nan 0.000 0.421 53 T N 1.517 115.978 114.554 -0.154 0.000 2.809 53 T HA 0.305 4.655 4.350 0.000 0.000 0.284 53 T C -0.151 174.392 174.700 -0.262 0.000 0.992 53 T CA -0.813 61.171 62.100 -0.193 0.000 0.957 53 T CB 1.224 69.989 68.868 -0.173 0.000 0.942 53 T HN 0.672 nan 8.240 nan 0.000 0.439 54 N N 1.666 120.206 118.700 -0.267 0.000 2.322 54 N HA 0.109 4.849 4.740 0.000 0.000 0.270 54 N C 0.685 176.052 175.510 -0.238 0.000 1.286 54 N CA -0.411 52.452 53.050 -0.312 0.000 0.948 54 N CB 0.117 38.449 38.487 -0.259 0.000 1.164 54 N HN 0.384 nan 8.380 nan 0.000 0.551 55 Y N -1.411 118.819 120.300 -0.117 0.000 2.274 55 Y HA 0.053 4.603 4.550 0.000 0.000 0.290 55 Y C 2.250 178.093 175.900 -0.094 0.000 1.145 55 Y CA 1.437 59.477 58.100 -0.100 0.000 1.203 55 Y CB -0.990 37.427 38.460 -0.071 0.000 0.984 55 Y HN 0.701 nan 8.280 nan 0.000 0.533 56 A N -0.459 122.394 122.820 0.055 0.000 2.261 56 A HA 0.047 4.367 4.320 0.000 0.000 0.208 56 A C 0.546 178.088 177.584 -0.069 0.000 1.223 56 A CA 0.968 53.005 52.037 -0.001 0.000 0.833 56 A CB -0.772 18.231 19.000 0.006 0.000 0.830 56 A HN 0.434 nan 8.150 nan 0.000 0.483 57 D N -0.833 119.509 120.400 -0.097 0.000 2.907 57 D HA -0.132 4.508 4.640 0.000 0.000 0.226 57 D C -0.298 175.881 176.300 -0.202 0.000 1.141 57 D CA 1.329 55.255 54.000 -0.124 0.000 0.779 57 D CB -1.492 39.262 40.800 -0.076 0.000 1.095 57 D HN 0.735 nan 8.370 nan 0.000 0.430 58 E N -0.204 119.796 120.200 -0.334 0.000 2.204 58 E HA 0.602 4.952 4.350 0.000 0.000 0.276 58 E C -0.255 176.044 176.600 -0.502 0.000 0.974 58 E CA -0.572 55.446 56.400 -0.636 0.000 0.815 58 E CB 1.571 30.541 29.700 -1.216 0.000 1.119 58 E HN 0.041 nan 8.360 nan 0.000 0.393 59 T N 2.653 116.998 114.554 -0.348 0.000 2.856 59 T HA 0.605 4.955 4.350 0.000 0.000 0.283 59 T C -0.257 174.501 174.700 0.097 0.000 1.008 59 T CA -0.677 61.364 62.100 -0.098 0.000 0.997 59 T CB 0.620 69.471 68.868 -0.027 0.000 0.992 59 T HN 0.448 nan 8.240 nan 0.000 0.454 60 I N -1.209 119.422 120.570 0.102 0.000 2.730 60 I HA 0.836 5.006 4.170 0.000 0.000 0.298 60 I C -0.581 175.633 176.117 0.162 0.000 1.089 60 I CA -0.793 60.609 61.300 0.170 0.000 1.041 60 I CB 2.438 40.538 38.000 0.168 0.000 1.235 60 I HN 0.381 nan 8.210 nan 0.000 0.423 61 S N 3.257 119.045 115.700 0.147 0.000 2.537 61 S HA 0.742 5.212 4.470 0.000 0.000 0.301 61 S C -0.504 174.229 174.600 0.222 0.000 1.092 61 S CA -0.640 57.690 58.200 0.216 0.000 1.048 61 S CB 2.078 65.490 63.200 0.353 0.000 1.053 61 S HN 0.475 nan 8.310 nan 0.000 0.501 62 V N 2.036 122.108 119.914 0.265 0.000 2.487 62 V HA 0.699 4.819 4.120 0.000 0.000 0.298 62 V C -0.037 176.241 176.094 0.307 0.000 1.028 62 V CA -0.845 61.638 62.300 0.305 0.000 0.860 62 V CB 1.417 33.351 31.823 0.185 0.000 0.991 62 V HN 0.992 nan 8.190 nan 0.000 0.427 63 A N 6.055 129.073 122.820 0.330 0.000 2.289 63 A HA 0.879 5.199 4.320 0.000 0.000 0.298 63 A C -0.523 177.161 177.584 0.166 0.000 1.208 63 A CA -0.301 51.807 52.037 0.119 0.000 0.845 63 A CB 0.340 19.241 19.000 -0.164 0.000 1.125 63 A HN 1.047 nan 8.150 nan 0.000 0.517 64 I N -0.426 120.246 120.570 0.169 0.000 2.646 64 I HA 0.539 4.709 4.170 0.000 0.000 0.299 64 I C -0.558 175.711 176.117 0.253 0.000 1.036 64 I CA -0.798 60.614 61.300 0.187 0.000 1.074 64 I CB 1.975 40.034 38.000 0.098 0.000 1.258 64 I HN 0.429 nan 8.210 nan 0.000 0.430 65 D N 4.411 124.964 120.400 0.255 0.000 2.339 65 D HA 0.120 4.760 4.640 0.000 0.000 0.241 65 D C 1.132 177.452 176.300 0.033 0.000 1.183 65 D CA -0.245 53.874 54.000 0.198 0.000 0.859 65 D CB 1.857 42.813 40.800 0.260 0.000 1.067 65 D HN 0.638 nan 8.370 nan 0.000 0.484 66 V N 2.259 122.141 119.914 -0.054 0.000 3.141 66 V HA -0.100 4.020 4.120 0.000 0.000 0.265 66 V C 1.777 177.835 176.094 -0.061 0.000 1.126 66 V CA 1.834 64.095 62.300 -0.066 0.000 1.141 66 V CB -1.113 30.660 31.823 -0.084 0.000 0.743 66 V HN 0.649 nan 8.190 nan 0.000 0.492 67 T N -0.807 113.714 114.554 -0.055 0.000 3.043 67 T HA 0.023 4.373 4.350 0.000 0.000 0.263 67 T C 1.209 175.929 174.700 0.034 0.000 1.094 67 T CA 1.169 63.257 62.100 -0.021 0.000 1.127 67 T CB -0.476 68.374 68.868 -0.030 0.000 0.905 67 T HN 0.726 nan 8.240 nan 0.000 0.490 68 N N -0.382 118.328 118.700 0.017 0.000 2.116 68 N HA 0.180 4.920 4.740 0.000 0.000 0.230 68 N C 0.403 175.693 175.510 -0.367 0.000 1.326 68 N CA 0.202 53.244 53.050 -0.014 0.000 0.867 68 N CB 0.287 38.831 38.487 0.096 0.000 1.174 68 N HN 0.237 nan 8.380 nan 0.000 0.506 69 V N -0.997 118.761 119.914 -0.259 0.000 3.774 69 V HA -0.301 3.819 4.120 0.000 0.000 0.216 69 V C -0.653 175.248 176.094 -0.321 0.000 0.441 69 V CA 1.182 63.289 62.300 -0.321 0.000 0.985 69 V CB -3.110 28.419 31.823 -0.489 0.000 1.085 69 V HN 0.337 nan 8.190 nan 0.000 1.240 70 Y N -0.036 120.263 120.300 -0.001 0.000 2.299 70 Y HA 0.593 5.143 4.550 0.000 0.000 0.326 70 Y C 0.797 176.765 175.900 0.114 0.000 1.164 70 Y CA -1.535 56.583 58.100 0.030 0.000 1.234 70 Y CB 0.600 39.091 38.460 0.051 0.000 1.219 70 Y HN 0.096 nan 8.280 nan 0.000 0.497 71 I N 4.720 125.499 120.570 0.348 0.000 2.471 71 I HA -0.035 4.135 4.170 0.000 0.000 0.286 71 I C 0.825 177.230 176.117 0.479 0.000 1.079 71 I CA 0.101 61.614 61.300 0.356 0.000 1.398 71 I CB 1.108 39.324 38.000 0.361 0.000 1.403 71 I HN 0.773 nan 8.210 nan 0.000 0.530 72 M N 4.318 124.134 119.600 0.361 0.000 2.545 72 M HA 0.244 4.724 4.480 0.000 0.000 0.264 72 M C 0.882 177.318 176.300 0.228 0.000 1.155 72 M CA 0.352 55.878 55.300 0.377 0.000 1.162 72 M CB 0.101 32.862 32.600 0.267 0.000 1.330 72 M HN 0.752 nan 8.290 nan 0.000 0.479 73 G N -0.483 108.349 108.800 0.054 0.000 2.325 73 G HA2 0.400 4.360 3.960 0.000 0.000 0.295 73 G HA3 0.400 4.360 3.960 0.000 0.000 0.295 73 G C -2.209 172.737 174.900 0.076 0.000 1.274 73 G CA -0.519 44.452 45.100 -0.215 0.000 0.857 73 G HN 0.292 nan 8.290 nan 0.000 0.499 74 Y N -1.191 118.982 120.300 -0.213 0.000 2.705 74 Y HA 0.897 5.447 4.550 0.000 0.000 0.332 74 Y C -0.799 174.740 175.900 -0.602 0.000 1.221 74 Y CA -1.450 56.525 58.100 -0.209 0.000 1.059 74 Y CB 1.581 39.955 38.460 -0.143 0.000 1.298 74 Y HN 0.772 nan 8.280 nan 0.000 0.459 75 R N 1.927 121.970 120.500 -0.763 0.000 2.628 75 R HA 0.892 5.232 4.340 0.000 0.000 0.288 75 R C -2.015 174.135 176.300 -0.250 0.000 0.980 75 R CA -0.865 54.729 56.100 -0.843 0.000 0.891 75 R CB 1.964 31.427 30.300 -1.394 0.000 1.188 75 R HN 1.183 nan 8.270 nan 0.000 0.450 76 A N 3.154 125.862 122.820 -0.186 0.000 2.410 76 A HA 0.616 4.937 4.320 0.000 0.000 0.289 76 A C 0.474 177.928 177.584 -0.216 0.000 1.200 76 A CA 0.048 52.037 52.037 -0.079 0.000 0.751 76 A CB 0.983 19.951 19.000 -0.053 0.000 1.161 76 A HN 1.186 nan 8.150 nan 0.000 0.459 77 G N 2.968 111.683 108.800 -0.141 0.000 2.591 77 G HA2 -0.345 3.615 3.960 0.000 0.000 0.298 77 G HA3 -0.345 3.615 3.960 0.000 0.000 0.298 77 G C 0.561 175.373 174.900 -0.147 0.000 1.195 77 G CA 1.183 46.200 45.100 -0.139 0.000 0.989 77 G HN 1.509 nan 8.290 nan 0.000 0.551 78 D N 0.781 121.089 120.400 -0.154 0.000 2.328 78 D HA 0.281 4.921 4.640 0.000 0.000 0.226 78 D C 0.856 177.034 176.300 -0.204 0.000 1.066 78 D CA 1.198 55.112 54.000 -0.144 0.000 0.861 78 D CB -0.190 40.545 40.800 -0.109 0.000 0.912 78 D HN 0.511 nan 8.370 nan 0.000 0.521 79 T N 0.047 114.429 114.554 -0.286 0.000 2.841 79 T HA 0.532 4.883 4.350 0.000 0.000 0.283 79 T C -0.373 173.935 174.700 -0.653 0.000 1.000 79 T CA -0.834 60.989 62.100 -0.462 0.000 0.977 79 T CB 1.783 70.337 68.868 -0.522 0.000 0.979 79 T HN 0.175 nan 8.240 nan 0.000 0.446 80 S N 1.970 117.243 115.700 -0.711 0.000 2.549 80 S HA 0.775 5.245 4.470 0.000 0.000 0.297 80 S C -1.491 172.479 174.600 -1.049 0.000 1.115 80 S CA -0.825 56.925 58.200 -0.749 0.000 1.059 80 S CB 0.755 63.799 63.200 -0.260 0.000 1.046 80 S HN 0.601 nan 8.310 nan 0.000 0.506 81 Y N 0.643 120.395 120.300 -0.913 0.000 2.346 81 Y HA 0.641 5.191 4.550 0.000 0.000 0.332 81 Y C -0.920 174.507 175.900 -0.789 0.000 0.985 81 Y CA -1.075 56.559 58.100 -0.776 0.000 1.112 81 Y CB 1.254 39.138 38.460 -0.961 0.000 1.170 81 Y HN 0.674 nan 8.280 nan 0.000 0.447 82 F N 2.153 122.006 119.950 -0.161 0.000 2.546 82 F HA 0.562 5.089 4.527 0.000 0.000 0.320 82 F C -0.322 175.400 175.800 -0.129 0.000 1.076 82 F CA -1.180 56.738 58.000 -0.136 0.000 0.928 82 F CB 1.078 40.039 39.000 -0.065 0.000 1.189 82 F HN 0.255 nan 8.300 nan 0.000 0.465 83 F N 0.945 121.018 119.950 0.205 0.000 2.539 83 F HA 0.045 4.572 4.527 0.000 0.000 0.340 83 F C 1.046 176.888 175.800 0.071 0.000 1.185 83 F CA -0.336 57.727 58.000 0.106 0.000 1.333 83 F CB 0.229 39.304 39.000 0.125 0.000 1.152 83 F HN 0.347 nan 8.300 nan 0.000 0.602 84 N N 2.588 121.439 118.700 0.251 0.000 2.968 84 N HA 0.124 4.864 4.740 0.000 0.000 0.271 84 N C -1.232 174.350 175.510 0.119 0.000 1.174 84 N CA -0.074 53.054 53.050 0.130 0.000 1.096 84 N CB -0.561 37.970 38.487 0.073 0.000 1.403 84 N HN 0.660 nan 8.380 nan 0.000 0.522 85 E N -0.387 119.885 120.200 0.120 0.000 2.388 85 E HA 0.436 4.786 4.350 0.000 0.000 0.280 85 E C -0.079 176.562 176.600 0.068 0.000 1.019 85 E CA -0.999 55.447 56.400 0.078 0.000 0.806 85 E CB 0.368 30.103 29.700 0.059 0.000 1.246 85 E HN 0.024 nan 8.360 nan 0.000 0.443 86 A N 2.280 125.125 122.820 0.043 0.000 1.896 86 A HA -0.332 3.988 4.320 0.000 0.000 0.220 86 A C 2.242 179.857 177.584 0.053 0.000 1.206 86 A CA 3.374 55.433 52.037 0.036 0.000 0.647 86 A CB -1.424 17.595 19.000 0.031 0.000 0.828 86 A HN 0.898 nan 8.150 nan 0.000 0.455 87 S N 0.047 115.792 115.700 0.074 0.000 2.370 87 S HA -0.037 4.433 4.470 0.000 0.000 0.226 87 S C 2.057 176.732 174.600 0.125 0.000 1.033 87 S CA 1.711 59.978 58.200 0.113 0.000 1.011 87 S CB -0.799 62.474 63.200 0.123 0.000 0.852 87 S HN 1.128 nan 8.310 nan 0.000 0.457 88 A N 1.416 124.318 122.820 0.137 0.000 1.968 88 A HA 0.066 4.386 4.320 0.000 0.000 0.217 88 A C 2.387 179.932 177.584 -0.064 0.000 1.169 88 A CA 1.691 53.820 52.037 0.152 0.000 0.638 88 A CB -1.430 17.761 19.000 0.317 0.000 0.812 88 A HN 0.558 nan 8.150 nan 0.000 0.446 89 T N -0.196 114.322 114.554 -0.061 0.000 2.746 89 T HA -0.141 4.209 4.350 0.000 0.000 0.267 89 T C 1.916 176.507 174.700 -0.181 0.000 1.039 89 T CA 1.755 63.756 62.100 -0.166 0.000 1.142 89 T CB -0.190 68.627 68.868 -0.084 0.000 0.866 89 T HN 0.645 nan 8.240 nan 0.000 0.444 90 E N 1.777 121.945 120.200 -0.053 0.000 2.051 90 E HA -0.052 4.299 4.350 0.000 0.000 0.192 90 E C 2.257 178.885 176.600 0.047 0.000 0.991 90 E CA 1.522 57.949 56.400 0.045 0.000 0.799 90 E CB -0.689 29.097 29.700 0.143 0.000 0.748 90 E HN 0.400 nan 8.360 nan 0.000 0.449 91 A N 0.777 123.547 122.820 -0.083 0.000 1.978 91 A HA -0.101 4.219 4.320 0.000 0.000 0.220 91 A C 2.371 179.685 177.584 -0.449 0.000 1.170 91 A CA 2.046 53.809 52.037 -0.457 0.000 0.636 91 A CB -1.002 17.677 19.000 -0.535 0.000 0.810 91 A HN 0.405 nan 8.150 nan 0.000 0.448 92 A N -0.723 121.695 122.820 -0.670 0.000 2.216 92 A HA -0.036 4.284 4.320 0.000 0.000 0.214 92 A C 1.899 179.192 177.584 -0.484 0.000 1.160 92 A CA 1.363 52.825 52.037 -0.958 0.000 0.725 92 A CB -0.337 17.725 19.000 -1.564 0.000 0.784 92 A HN 0.574 nan 8.150 nan 0.000 0.472 93 K N -1.775 118.375 120.400 -0.416 0.000 2.365 93 K HA 0.011 4.332 4.320 0.000 0.000 0.197 93 K C 0.310 176.520 176.600 -0.651 0.000 1.042 93 K CA 0.969 56.926 56.287 -0.550 0.000 0.987 93 K CB 0.006 32.040 32.500 -0.777 0.000 0.779 93 K HN 0.711 nan 8.250 nan 0.000 0.484 94 Y N -0.583 119.631 120.300 -0.145 0.000 2.500 94 Y HA 0.127 4.677 4.550 0.000 0.000 0.246 94 Y C 0.346 176.185 175.900 -0.101 0.000 1.146 94 Y CA -0.875 57.188 58.100 -0.062 0.000 1.230 94 Y CB 0.890 39.400 38.460 0.083 0.000 1.214 94 Y HN -0.224 nan 8.280 nan 0.000 0.526 95 V N -5.719 114.143 119.914 -0.086 0.000 3.130 95 V HA 0.525 4.645 4.120 0.000 0.000 0.310 95 V C -0.332 175.705 176.094 -0.094 0.000 1.158 95 V CA -1.697 60.472 62.300 -0.218 0.000 1.029 95 V CB 1.698 33.150 31.823 -0.619 0.000 1.057 95 V HN 0.083 nan 8.190 nan 0.000 0.436 96 F N -0.007 120.013 119.950 0.118 0.000 3.090 96 F HA -0.151 4.376 4.527 0.000 0.000 0.282 96 F C 1.261 177.093 175.800 0.053 0.000 0.923 96 F CA 0.904 58.953 58.000 0.080 0.000 0.977 96 F CB -1.999 37.040 39.000 0.065 0.000 0.954 96 F HN 0.755 nan 8.300 nan 0.000 0.695 97 K N 0.662 121.166 120.400 0.172 0.000 2.439 97 K HA -0.104 4.216 4.320 0.000 0.000 0.197 97 K C 1.631 178.270 176.600 0.066 0.000 1.041 97 K CA 1.236 57.573 56.287 0.082 0.000 0.970 97 K CB -0.154 32.369 32.500 0.037 0.000 0.773 97 K HN 0.609 nan 8.250 nan 0.000 0.479 98 D N 0.570 121.023 120.400 0.089 0.000 2.317 98 D HA -0.051 4.589 4.640 0.000 0.000 0.211 98 D C 0.448 176.757 176.300 0.016 0.000 0.966 98 D CA 0.077 54.106 54.000 0.049 0.000 0.876 98 D CB -0.138 40.698 40.800 0.059 0.000 0.927 98 D HN -0.068 nan 8.370 nan 0.000 0.519 99 A N 1.073 123.905 122.820 0.019 0.000 2.409 99 A HA 0.299 4.619 4.320 0.000 0.000 0.267 99 A C 1.250 178.801 177.584 -0.055 0.000 1.127 99 A CA -0.381 51.627 52.037 -0.048 0.000 0.795 99 A CB 0.300 19.249 19.000 -0.086 0.000 1.061 99 A HN 0.049 nan 8.150 nan 0.000 0.502 100 M N 1.738 121.293 119.600 -0.075 0.000 2.558 100 M HA 0.053 4.533 4.480 0.000 0.000 0.255 100 M C 0.308 176.552 176.300 -0.094 0.000 1.113 100 M CA 1.030 56.288 55.300 -0.070 0.000 1.097 100 M CB -0.645 31.919 32.600 -0.061 0.000 1.426 100 M HN 0.665 nan 8.290 nan 0.000 0.488 101 R N 0.976 121.392 120.500 -0.140 0.000 2.388 101 R HA 0.434 4.774 4.340 0.000 0.000 0.314 101 R C -0.462 175.691 176.300 -0.246 0.000 0.959 101 R CA -0.376 55.617 56.100 -0.178 0.000 0.851 101 R CB 1.950 32.131 30.300 -0.199 0.000 1.168 101 R HN -0.023 nan 8.270 nan 0.000 0.472 102 K N 2.933 123.221 120.400 -0.188 0.000 2.235 102 K HA 0.414 4.734 4.320 0.000 0.000 0.266 102 K C -0.980 175.490 176.600 -0.216 0.000 0.980 102 K CA -0.575 55.605 56.287 -0.178 0.000 0.849 102 K CB 1.483 33.953 32.500 -0.050 0.000 1.098 102 K HN 0.269 nan 8.250 nan 0.000 0.445 103 V N 3.132 122.841 119.914 -0.342 0.000 2.495 103 V HA 0.294 4.414 4.120 0.000 0.000 0.298 103 V C -0.375 175.627 176.094 -0.153 0.000 1.031 103 V CA -0.827 61.294 62.300 -0.298 0.000 0.871 103 V CB 1.946 33.468 31.823 -0.502 0.000 0.988 103 V HN 0.809 nan 8.190 nan 0.000 0.432 104 T N 6.157 120.668 114.554 -0.072 0.000 2.733 104 T HA 0.536 4.886 4.350 0.000 0.000 0.294 104 T C 0.094 174.765 174.700 -0.048 0.000 0.956 104 T CA -0.251 61.840 62.100 -0.015 0.000 0.987 104 T CB 0.501 69.369 68.868 -0.001 0.000 0.920 104 T HN 0.352 nan 8.240 nan 0.000 0.470 105 L N 5.147 126.324 121.223 -0.078 0.000 2.483 105 L HA 0.123 4.464 4.340 0.000 0.000 0.275 105 L C -1.109 175.610 176.870 -0.251 0.000 1.220 105 L CA -1.484 53.242 54.840 -0.191 0.000 0.833 105 L CB 0.319 42.203 42.059 -0.292 0.000 1.102 105 L HN 0.431 nan 8.230 nan 0.000 0.490 106 P HA -0.113 nan 4.420 nan 0.000 0.217 106 P C -0.928 176.304 177.300 -0.113 0.000 1.150 106 P CA 1.241 64.244 63.100 -0.161 0.000 0.832 106 P CB 0.115 31.833 31.700 0.029 0.000 0.787 107 Y N -2.242 118.174 120.300 0.193 0.000 2.631 107 Y HA 0.673 5.223 4.550 0.000 0.000 0.328 107 Y C 0.949 176.971 175.900 0.203 0.000 1.118 107 Y CA -1.872 56.325 58.100 0.162 0.000 1.206 107 Y CB -0.201 38.341 38.460 0.136 0.000 1.337 107 Y HN -0.260 nan 8.280 nan 0.000 0.515 108 S N -0.796 115.064 115.700 0.267 0.000 2.646 108 S HA 0.508 4.978 4.470 0.000 0.000 0.273 108 S C 1.030 175.474 174.600 -0.261 0.000 1.168 108 S CA -0.247 57.996 58.200 0.073 0.000 1.013 108 S CB 0.678 63.870 63.200 -0.012 0.000 1.098 108 S HN 1.172 nan 8.310 nan 0.000 0.544 109 G N 0.028 108.340 108.800 -0.814 0.000 3.042 109 G HA2 0.061 4.021 3.960 0.000 0.000 0.212 109 G HA3 0.061 4.021 3.960 0.000 0.000 0.212 109 G C 0.541 175.032 174.900 -0.683 0.000 1.166 109 G CA -0.429 43.805 45.100 -1.442 0.000 0.767 109 G HN 0.800 nan 8.290 nan 0.000 0.546 110 N N 0.068 118.518 118.700 -0.418 0.000 2.412 110 N HA -0.076 4.665 4.740 0.000 0.000 0.254 110 N C 0.696 176.115 175.510 -0.150 0.000 1.232 110 N CA -0.141 52.746 53.050 -0.272 0.000 0.880 110 N CB 0.485 38.883 38.487 -0.147 0.000 1.076 110 N HN 0.089 nan 8.380 nan 0.000 0.458 111 Y N 2.571 122.830 120.300 -0.069 0.000 2.274 111 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 111 Y C 1.997 177.872 175.900 -0.041 0.000 1.145 111 Y CA 1.119 59.195 58.100 -0.040 0.000 1.203 111 Y CB -0.111 38.349 38.460 0.000 0.000 0.984 111 Y HN 0.648 nan 8.280 nan 0.000 0.533 112 E N -0.601 119.678 120.200 0.133 0.000 2.106 112 E HA -0.129 4.221 4.350 0.000 0.000 0.192 112 E C 2.265 178.882 176.600 0.028 0.000 0.984 112 E CA 0.785 57.224 56.400 0.065 0.000 0.806 112 E CB -0.050 29.680 29.700 0.050 0.000 0.750 112 E HN 0.108 nan 8.360 nan 0.000 0.458 113 R N 0.091 120.600 120.500 0.014 0.000 2.075 113 R HA -0.019 4.321 4.340 0.000 0.000 0.232 113 R C 2.401 178.668 176.300 -0.055 0.000 1.126 113 R CA 0.819 56.921 56.100 0.004 0.000 0.963 113 R CB -0.800 29.517 30.300 0.027 0.000 0.858 113 R HN 0.272 nan 8.270 nan 0.000 0.435 114 L N 0.719 121.903 121.223 -0.065 0.000 2.056 114 L HA -0.173 4.167 4.340 0.000 0.000 0.207 114 L C 2.591 179.391 176.870 -0.116 0.000 1.078 114 L CA 1.334 56.084 54.840 -0.149 0.000 0.749 114 L CB -0.362 41.683 42.059 -0.024 0.000 0.901 114 L HN 0.207 nan 8.230 nan 0.000 0.433 115 Q N -0.856 118.927 119.800 -0.028 0.000 2.124 115 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 115 Q C 2.163 178.134 176.000 -0.048 0.000 0.977 115 Q CA 2.023 57.806 55.803 -0.032 0.000 0.850 115 Q CB -0.159 28.571 28.738 -0.013 0.000 0.901 115 Q HN 0.484 nan 8.270 nan 0.000 0.429 116 T N 0.745 115.274 114.554 -0.042 0.000 2.708 116 T HA -0.163 4.188 4.350 0.000 0.000 0.266 116 T C 1.886 176.554 174.700 -0.053 0.000 1.037 116 T CA 1.286 63.367 62.100 -0.031 0.000 1.146 116 T CB -0.299 68.564 68.868 -0.008 0.000 0.865 116 T HN 0.396 nan 8.240 nan 0.000 0.435 117 A N 1.230 123.980 122.820 -0.117 0.000 1.972 117 A HA 0.198 4.518 4.320 0.000 0.000 0.219 117 A C 2.550 180.056 177.584 -0.129 0.000 1.169 117 A CA 1.731 53.675 52.037 -0.156 0.000 0.635 117 A CB -0.879 17.831 19.000 -0.483 0.000 0.810 117 A HN 0.510 nan 8.150 nan 0.000 0.446 118 A N -1.861 120.877 122.820 -0.136 0.000 2.016 118 A HA 0.365 4.685 4.320 0.000 0.000 0.217 118 A C 2.042 179.597 177.584 -0.049 0.000 1.162 118 A CA 1.448 53.434 52.037 -0.084 0.000 0.662 118 A CB -0.919 18.037 19.000 -0.073 0.000 0.812 118 A HN 1.901 nan 8.150 nan 0.000 0.450 119 G N -1.224 107.550 108.800 -0.044 0.000 2.143 119 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 119 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 119 G C 0.045 174.929 174.900 -0.027 0.000 0.991 119 G CA 0.815 45.899 45.100 -0.027 0.000 0.689 119 G HN 0.673 nan 8.290 nan 0.000 0.522 120 K N -0.445 119.934 120.400 -0.034 0.000 2.508 120 K HA 0.686 5.006 4.320 0.000 0.000 0.260 120 K C 0.241 176.817 176.600 -0.040 0.000 0.949 120 K CA -0.901 55.365 56.287 -0.035 0.000 0.834 120 K CB 2.207 34.685 32.500 -0.037 0.000 1.365 120 K HN 0.432 nan 8.250 nan 0.000 0.437 121 I N -1.690 118.854 120.570 -0.044 0.000 2.577 121 I HA 0.390 4.560 4.170 0.000 0.000 0.305 121 I C 0.896 176.967 176.117 -0.076 0.000 0.986 121 I CA -0.777 60.490 61.300 -0.056 0.000 1.189 121 I CB 1.572 39.542 38.000 -0.050 0.000 1.355 121 I HN 0.507 nan 8.210 nan 0.000 0.476 122 R N 1.909 122.343 120.500 -0.109 0.000 2.133 122 R HA -0.192 4.148 4.340 0.000 0.000 0.247 122 R C 1.600 177.830 176.300 -0.117 0.000 1.151 122 R CA 2.278 58.298 56.100 -0.134 0.000 0.971 122 R CB -0.458 29.713 30.300 -0.216 0.000 0.866 122 R HN 0.745 nan 8.270 nan 0.000 0.447 123 E N 0.143 120.285 120.200 -0.097 0.000 2.273 123 E HA -0.154 4.196 4.350 0.000 0.000 0.198 123 E C 0.842 177.397 176.600 -0.076 0.000 1.002 123 E CA 1.031 57.385 56.400 -0.077 0.000 0.828 123 E CB -0.016 29.653 29.700 -0.051 0.000 0.747 123 E HN 0.315 nan 8.360 nan 0.000 0.491 124 N N -0.199 118.457 118.700 -0.072 0.000 2.214 124 N HA 0.068 4.808 4.740 0.000 0.000 0.214 124 N C -0.575 174.891 175.510 -0.074 0.000 1.132 124 N CA 0.123 53.135 53.050 -0.064 0.000 0.856 124 N CB 0.916 39.375 38.487 -0.046 0.000 1.020 124 N HN 0.055 nan 8.380 nan 0.000 0.509 125 I N 2.369 122.881 120.570 -0.096 0.000 2.330 125 I HA 0.361 4.531 4.170 0.000 0.000 0.289 125 I C -2.274 173.753 176.117 -0.149 0.000 1.001 125 I CA -2.745 58.496 61.300 -0.098 0.000 1.193 125 I CB 1.352 39.304 38.000 -0.081 0.000 1.345 125 I HN -0.349 nan 8.210 nan 0.000 0.461 126 P HA 0.257 nan 4.420 nan 0.000 0.266 126 P C -0.451 176.708 177.300 -0.235 0.000 1.195 126 P CA 0.128 63.113 63.100 -0.192 0.000 0.768 126 P CB 0.781 32.420 31.700 -0.101 0.000 0.838 127 L N 1.467 122.442 121.223 -0.413 0.000 2.230 127 L HA 0.897 5.237 4.340 0.000 0.000 0.255 127 L C 0.595 177.393 176.870 -0.121 0.000 1.039 127 L CA -0.775 53.862 54.840 -0.337 0.000 0.846 127 L CB 1.845 43.589 42.059 -0.525 0.000 1.419 127 L HN 0.650 nan 8.230 nan 0.000 0.435 128 G N -0.618 108.226 108.800 0.074 0.000 2.459 128 G HA2 -0.081 3.879 3.960 0.000 0.000 0.685 128 G HA3 -0.081 3.879 3.960 0.000 0.000 0.685 128 G C -0.053 174.858 174.900 0.018 0.000 1.303 128 G CA -0.583 44.612 45.100 0.158 0.000 0.907 128 G HN 0.504 nan 8.290 nan 0.000 0.632 129 L N 0.295 121.509 121.223 -0.014 0.000 2.042 129 L HA -0.076 4.264 4.340 0.000 0.000 0.210 129 L C 0.020 176.905 176.870 0.024 0.000 1.076 129 L CA 2.328 57.163 54.840 -0.007 0.000 0.749 129 L CB -1.232 40.855 42.059 0.047 0.000 0.893 129 L HN 0.421 nan 8.230 nan 0.000 0.432 130 P HA -0.129 nan 4.420 nan 0.000 0.218 130 P C 1.495 178.828 177.300 0.055 0.000 1.149 130 P CA 1.586 64.780 63.100 0.157 0.000 0.817 130 P CB 0.026 31.828 31.700 0.169 0.000 0.785 131 A N -0.649 122.186 122.820 0.025 0.000 1.933 131 A HA -0.165 4.155 4.320 0.000 0.000 0.218 131 A C 2.081 179.649 177.584 -0.027 0.000 1.175 131 A CA 1.323 53.355 52.037 -0.007 0.000 0.628 131 A CB -1.576 17.404 19.000 -0.033 0.000 0.814 131 A HN 0.161 nan 8.150 nan 0.000 0.444 132 L N 0.470 121.672 121.223 -0.036 0.000 2.056 132 L HA -0.108 4.232 4.340 0.000 0.000 0.207 132 L C 1.940 178.751 176.870 -0.097 0.000 1.078 132 L CA 2.750 57.566 54.840 -0.040 0.000 0.749 132 L CB -0.719 41.340 42.059 -0.001 0.000 0.901 132 L HN 0.542 nan 8.230 nan 0.000 0.433 133 D N -1.184 119.104 120.400 -0.187 0.000 2.092 133 D HA -0.222 4.418 4.640 0.000 0.000 0.193 133 D C 1.985 178.213 176.300 -0.120 0.000 0.994 133 D CA 1.804 55.629 54.000 -0.292 0.000 0.828 133 D CB -0.061 40.397 40.800 -0.571 0.000 0.963 133 D HN 0.387 nan 8.370 nan 0.000 0.450 134 S N -0.321 115.351 115.700 -0.047 0.000 2.383 134 S HA -0.161 4.310 4.470 0.000 0.000 0.229 134 S C 2.102 176.697 174.600 -0.009 0.000 1.030 134 S CA 1.085 59.284 58.200 -0.002 0.000 1.002 134 S CB -0.535 62.672 63.200 0.012 0.000 0.829 134 S HN 0.520 nan 8.310 nan 0.000 0.467 135 A N 1.685 124.486 122.820 -0.031 0.000 1.898 135 A HA -0.022 4.298 4.320 0.000 0.000 0.216 135 A C 1.993 179.541 177.584 -0.059 0.000 1.181 135 A CA 1.007 53.021 52.037 -0.038 0.000 0.620 135 A CB -0.525 18.451 19.000 -0.039 0.000 0.819 135 A HN 0.395 nan 8.150 nan 0.000 0.442 136 I N 0.248 120.774 120.570 -0.073 0.000 2.226 136 I HA -0.177 3.993 4.170 0.000 0.000 0.245 136 I C 2.510 178.612 176.117 -0.025 0.000 1.100 136 I CA 1.961 63.209 61.300 -0.088 0.000 1.374 136 I CB -1.956 35.970 38.000 -0.123 0.000 1.057 136 I HN 0.242 nan 8.210 nan 0.000 0.413 137 T N 0.705 115.264 114.554 0.009 0.000 2.684 137 T HA -0.168 4.182 4.350 0.000 0.000 0.267 137 T C 1.914 176.769 174.700 0.259 0.000 1.036 137 T CA 2.199 64.385 62.100 0.144 0.000 1.148 137 T CB -0.401 68.560 68.868 0.155 0.000 0.863 137 T HN 0.350 nan 8.240 nan 0.000 0.436 138 T N 2.390 117.027 114.554 0.138 0.000 2.720 138 T HA 0.017 4.367 4.350 0.000 0.000 0.268 138 T C 1.965 176.729 174.700 0.106 0.000 1.037 138 T CA 0.962 63.132 62.100 0.117 0.000 1.144 138 T CB -0.415 68.473 68.868 0.035 0.000 0.864 138 T HN 0.265 nan 8.240 nan 0.000 0.444 139 L N -0.430 120.804 121.223 0.018 0.000 2.156 139 L HA 0.091 4.431 4.340 0.000 0.000 0.208 139 L C 2.236 179.182 176.870 0.128 0.000 1.095 139 L CA 0.928 55.735 54.840 -0.055 0.000 0.770 139 L CB -0.503 41.239 42.059 -0.530 0.000 0.914 139 L HN 0.196 nan 8.230 nan 0.000 0.439 140 F N -0.014 119.898 119.950 -0.063 0.000 2.234 140 F HA -0.192 4.335 4.527 0.000 0.000 0.299 140 F C 0.892 176.555 175.800 -0.228 0.000 1.087 140 F CA 1.063 58.972 58.000 -0.151 0.000 1.340 140 F CB 0.081 38.891 39.000 -0.318 0.000 1.031 140 F HN -0.028 nan 8.300 nan 0.000 0.500 141 Y N -0.192 120.226 120.300 0.198 0.000 2.696 141 Y HA 0.167 4.717 4.550 0.000 0.000 0.378 141 Y C -0.430 175.531 175.900 0.102 0.000 1.012 141 Y CA -1.499 56.666 58.100 0.108 0.000 1.396 141 Y CB -1.268 37.268 38.460 0.127 0.000 1.415 141 Y HN -0.045 nan 8.280 nan 0.000 0.569 142 Y N 2.343 122.685 120.300 0.069 0.000 3.083 142 Y HA -0.176 4.374 4.550 0.000 0.000 0.350 142 Y C 0.029 175.971 175.900 0.071 0.000 1.266 142 Y CA 0.474 58.581 58.100 0.012 0.000 1.594 142 Y CB 0.216 38.617 38.460 -0.098 0.000 1.179 142 Y HN 0.528 nan 8.280 nan 0.000 0.602 143 N N 4.218 122.521 118.700 -0.663 0.000 2.500 143 N HA 0.460 5.200 4.740 0.000 0.000 0.291 143 N C 0.186 175.257 175.510 -0.731 0.000 1.092 143 N CA 0.170 52.915 53.050 -0.508 0.000 0.890 143 N CB 1.452 39.820 38.487 -0.198 0.000 1.466 143 N HN 0.725 nan 8.380 nan 0.000 0.507 144 A N 3.272 125.727 122.820 -0.609 0.000 1.971 144 A HA -0.246 4.074 4.320 0.000 0.000 0.222 144 A C 1.658 179.191 177.584 -0.085 0.000 1.182 144 A CA 1.994 53.866 52.037 -0.275 0.000 0.649 144 A CB -0.529 18.472 19.000 0.000 0.000 0.818 144 A HN 0.747 nan 8.150 nan 0.000 0.458 145 N N -1.193 117.455 118.700 -0.087 0.000 2.270 145 N HA 0.013 4.754 4.740 0.000 0.000 0.198 145 N C 1.101 176.587 175.510 -0.040 0.000 1.117 145 N CA 0.962 53.995 53.050 -0.028 0.000 0.845 145 N CB 0.134 38.611 38.487 -0.017 0.000 0.980 145 N HN 0.480 nan 8.380 nan 0.000 0.486 146 S N -2.659 112.995 115.700 -0.076 0.000 2.632 146 S HA 0.368 4.839 4.470 0.000 0.000 0.237 146 S C 1.702 176.283 174.600 -0.031 0.000 1.037 146 S CA 0.070 58.240 58.200 -0.051 0.000 1.009 146 S CB 0.261 63.427 63.200 -0.056 0.000 0.974 146 S HN 0.172 nan 8.310 nan 0.000 0.544 147 A N 2.180 124.983 122.820 -0.028 0.000 1.930 147 A HA 0.434 4.754 4.320 0.000 0.000 0.217 147 A C 2.419 180.090 177.584 0.144 0.000 1.175 147 A CA 1.456 53.542 52.037 0.081 0.000 0.627 147 A CB -1.321 17.808 19.000 0.214 0.000 0.815 147 A HN 0.813 nan 8.150 nan 0.000 0.443 148 A N -0.738 122.150 122.820 0.113 0.000 1.865 148 A HA -0.143 4.177 4.320 0.000 0.000 0.217 148 A C 2.487 180.082 177.584 0.018 0.000 1.191 148 A CA 2.216 54.253 52.037 0.001 0.000 0.623 148 A CB -1.126 17.695 19.000 -0.298 0.000 0.826 148 A HN 0.512 nan 8.150 nan 0.000 0.444 149 S N -0.601 115.096 115.700 -0.005 0.000 2.370 149 S HA -0.108 4.362 4.470 0.000 0.000 0.226 149 S C 2.177 176.786 174.600 0.015 0.000 1.033 149 S CA 1.690 59.889 58.200 -0.003 0.000 1.011 149 S CB -0.490 62.700 63.200 -0.018 0.000 0.852 149 S HN 0.836 nan 8.310 nan 0.000 0.457 150 A N 1.060 123.889 122.820 0.015 0.000 1.933 150 A HA 0.035 4.355 4.320 0.000 0.000 0.218 150 A C 2.177 179.772 177.584 0.019 0.000 1.175 150 A CA 1.325 53.362 52.037 0.001 0.000 0.628 150 A CB -0.716 18.271 19.000 -0.022 0.000 0.814 150 A HN 0.565 nan 8.150 nan 0.000 0.444 151 L N -1.130 120.135 121.223 0.070 0.000 2.083 151 L HA -0.196 4.145 4.340 0.000 0.000 0.209 151 L C 2.839 179.807 176.870 0.165 0.000 1.083 151 L CA 1.399 56.320 54.840 0.136 0.000 0.752 151 L CB -0.419 41.815 42.059 0.292 0.000 0.899 151 L HN 0.430 nan 8.230 nan 0.000 0.433 152 M N -1.259 118.430 119.600 0.149 0.000 2.229 152 M HA -0.174 4.306 4.480 0.000 0.000 0.264 152 M C 2.261 178.641 176.300 0.133 0.000 1.063 152 M CA 1.228 56.639 55.300 0.186 0.000 1.114 152 M CB -0.301 32.385 32.600 0.143 0.000 1.387 152 M HN 0.102 nan 8.290 nan 0.000 0.420 153 V N 0.518 120.472 119.914 0.066 0.000 2.307 153 V HA -0.252 3.868 4.120 0.000 0.000 0.245 153 V C 2.320 178.455 176.094 0.068 0.000 1.045 153 V CA 1.473 63.794 62.300 0.036 0.000 1.024 153 V CB -0.672 31.151 31.823 -0.001 0.000 0.651 153 V HN 0.379 nan 8.190 nan 0.000 0.449 154 L N -0.065 121.198 121.223 0.067 0.000 1.989 154 L HA -0.178 4.163 4.340 0.000 0.000 0.211 154 L C 2.233 179.180 176.870 0.129 0.000 1.071 154 L CA 2.080 56.968 54.840 0.079 0.000 0.749 154 L CB -0.649 41.431 42.059 0.034 0.000 0.890 154 L HN 0.161 nan 8.230 nan 0.000 0.431 155 I N -0.320 120.345 120.570 0.158 0.000 2.163 155 I HA -0.321 3.849 4.170 0.000 0.000 0.243 155 I C 2.621 178.840 176.117 0.170 0.000 1.085 155 I CA 1.436 62.839 61.300 0.172 0.000 1.347 155 I CB -1.450 36.667 38.000 0.194 0.000 1.044 155 I HN 0.453 nan 8.210 nan 0.000 0.408 156 Q N -0.320 119.593 119.800 0.188 0.000 2.167 156 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 156 Q C 2.196 178.287 176.000 0.152 0.000 0.970 156 Q CA 1.528 57.431 55.803 0.166 0.000 0.855 156 Q CB -0.177 28.633 28.738 0.121 0.000 0.911 156 Q HN 0.414 nan 8.270 nan 0.000 0.438 157 S N -0.166 115.627 115.700 0.156 0.000 2.522 157 S HA -0.056 4.415 4.470 0.000 0.000 0.227 157 S C 1.682 176.448 174.600 0.276 0.000 0.986 157 S CA 1.271 59.602 58.200 0.218 0.000 0.929 157 S CB 0.045 63.352 63.200 0.179 0.000 0.769 157 S HN 0.584 nan 8.310 nan 0.000 0.529 158 T N -1.711 112.946 114.554 0.172 0.000 3.447 158 T HA 0.191 4.541 4.350 0.000 0.000 0.218 158 T C 1.858 176.540 174.700 -0.030 0.000 0.972 158 T CA 0.469 62.626 62.100 0.095 0.000 1.264 158 T CB -0.652 68.311 68.868 0.158 0.000 1.284 158 T HN 0.095 nan 8.240 nan 0.000 0.361 159 S N 2.012 117.701 115.700 -0.019 0.000 2.359 159 S HA -0.124 4.346 4.470 0.000 0.000 0.223 159 S C 2.092 176.599 174.600 -0.154 0.000 1.039 159 S CA 1.547 59.673 58.200 -0.124 0.000 1.042 159 S CB -0.520 62.609 63.200 -0.117 0.000 0.915 159 S HN 0.517 nan 8.310 nan 0.000 0.439 160 E N 1.592 121.780 120.200 -0.020 0.000 2.106 160 E HA -0.009 4.341 4.350 0.000 0.000 0.192 160 E C 2.373 179.024 176.600 0.085 0.000 0.984 160 E CA 1.021 57.455 56.400 0.056 0.000 0.806 160 E CB -0.571 29.233 29.700 0.174 0.000 0.750 160 E HN 0.511 nan 8.360 nan 0.000 0.458 161 A N 1.757 124.615 122.820 0.064 0.000 1.902 161 A HA -0.071 4.249 4.320 0.000 0.000 0.217 161 A C 2.444 179.979 177.584 -0.081 0.000 1.181 161 A CA 2.023 54.090 52.037 0.050 0.000 0.623 161 A CB -0.564 18.484 19.000 0.081 0.000 0.818 161 A HN 0.268 nan 8.150 nan 0.000 0.443 162 A N -0.367 122.346 122.820 -0.179 0.000 1.969 162 A HA -0.119 4.201 4.320 0.000 0.000 0.218 162 A C 2.208 179.658 177.584 -0.224 0.000 1.169 162 A CA 1.437 53.331 52.037 -0.239 0.000 0.635 162 A CB -0.377 18.455 19.000 -0.280 0.000 0.810 162 A HN 0.557 nan 8.150 nan 0.000 0.445 163 R N -2.505 117.818 120.500 -0.294 0.000 2.153 163 R HA 0.048 4.388 4.340 0.000 0.000 0.218 163 R C -0.628 175.386 176.300 -0.477 0.000 1.072 163 R CA 0.643 56.454 56.100 -0.481 0.000 0.990 163 R CB -0.003 29.728 30.300 -0.949 0.000 0.889 163 R HN 0.541 nan 8.270 nan 0.000 0.452 164 Y N -0.253 120.051 120.300 0.007 0.000 2.346 164 Y HA 0.250 4.800 4.550 0.000 0.000 0.332 164 Y C 0.524 176.474 175.900 0.083 0.000 0.985 164 Y CA -1.062 57.093 58.100 0.091 0.000 1.112 164 Y CB 1.738 40.286 38.460 0.146 0.000 1.170 164 Y HN -0.304 nan 8.280 nan 0.000 0.447 165 K N 1.816 122.359 120.400 0.239 0.000 2.152 165 K HA -0.193 4.127 4.320 0.000 0.000 0.206 165 K C 1.590 178.306 176.600 0.193 0.000 1.048 165 K CA 1.608 57.991 56.287 0.159 0.000 0.933 165 K CB -0.063 32.519 32.500 0.136 0.000 0.721 165 K HN 0.635 nan 8.250 nan 0.000 0.447 166 F N 1.312 121.346 119.950 0.139 0.000 2.186 166 F HA -0.159 4.368 4.527 0.000 0.000 0.299 166 F C 1.668 177.524 175.800 0.093 0.000 1.090 166 F CA 1.125 59.178 58.000 0.088 0.000 1.307 166 F CB 0.023 39.057 39.000 0.056 0.000 1.019 166 F HN -0.145 nan 8.300 nan 0.000 0.489 167 I N 0.568 121.240 120.570 0.169 0.000 2.286 167 I HA -0.214 3.956 4.170 0.000 0.000 0.245 167 I C 2.448 178.616 176.117 0.085 0.000 1.104 167 I CA 1.388 62.752 61.300 0.107 0.000 1.397 167 I CB -1.044 37.087 38.000 0.218 0.000 1.072 167 I HN 0.240 nan 8.210 nan 0.000 0.417 168 E N 0.654 120.922 120.200 0.112 0.000 2.038 168 E HA -0.329 4.021 4.350 0.000 0.000 0.195 168 E C 2.211 178.896 176.600 0.141 0.000 1.000 168 E CA 1.683 58.174 56.400 0.152 0.000 0.803 168 E CB -0.170 29.539 29.700 0.014 0.000 0.750 168 E HN 0.587 nan 8.360 nan 0.000 0.448 169 Q N -0.437 119.357 119.800 -0.011 0.000 2.050 169 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 169 Q C 2.308 178.189 176.000 -0.198 0.000 0.980 169 Q CA 1.577 57.327 55.803 -0.088 0.000 0.840 169 Q CB 0.048 28.702 28.738 -0.139 0.000 0.898 169 Q HN 0.293 nan 8.270 nan 0.000 0.424 170 Q N 0.146 119.719 119.800 -0.379 0.000 2.124 170 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 170 Q C 2.115 177.905 176.000 -0.350 0.000 0.977 170 Q CA 1.119 56.632 55.803 -0.483 0.000 0.850 170 Q CB -0.189 28.182 28.738 -0.611 0.000 0.901 170 Q HN 0.503 nan 8.270 nan 0.000 0.429 171 I N -0.081 120.443 120.570 -0.077 0.000 2.286 171 I HA -0.134 4.036 4.170 0.000 0.000 0.245 171 I C 2.167 178.174 176.117 -0.182 0.000 1.104 171 I CA 1.129 62.439 61.300 0.015 0.000 1.397 171 I CB -0.445 37.584 38.000 0.049 0.000 1.072 171 I HN 0.194 nan 8.210 nan 0.000 0.417 172 G N 1.408 110.125 108.800 -0.137 0.000 2.509 172 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 172 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 172 G C 1.583 176.454 174.900 -0.048 0.000 1.124 172 G CA 0.713 45.756 45.100 -0.094 0.000 0.776 172 G HN 0.502 nan 8.290 nan 0.000 0.547 173 K N -0.275 120.066 120.400 -0.099 0.000 2.365 173 K HA 0.187 4.507 4.320 0.000 0.000 0.197 173 K C 0.818 177.362 176.600 -0.094 0.000 1.042 173 K CA -0.165 56.066 56.287 -0.094 0.000 0.987 173 K CB 0.204 32.623 32.500 -0.136 0.000 0.779 173 K HN -0.071 nan 8.250 nan 0.000 0.484 174 R N 1.443 121.876 120.500 -0.112 0.000 2.419 174 R HA 0.148 4.488 4.340 0.000 0.000 0.305 174 R C 0.438 176.741 176.300 0.006 0.000 1.242 174 R CA -0.130 55.949 56.100 -0.035 0.000 1.105 174 R CB 0.870 31.203 30.300 0.055 0.000 1.116 174 R HN 0.023 nan 8.270 nan 0.000 0.523 175 V N 0.965 120.888 119.914 0.016 0.000 2.492 175 V HA -0.079 4.041 4.120 0.000 0.000 0.241 175 V C 1.067 177.204 176.094 0.072 0.000 1.041 175 V CA 1.590 63.920 62.300 0.049 0.000 1.057 175 V CB 0.017 31.870 31.823 0.051 0.000 0.711 175 V HN 0.710 nan 8.190 nan 0.000 0.468 176 D N 0.010 120.437 120.400 0.046 0.000 2.440 176 D HA 0.118 4.758 4.640 0.000 0.000 0.216 176 D C 0.457 176.781 176.300 0.041 0.000 1.150 176 D CA -0.085 53.937 54.000 0.038 0.000 0.832 176 D CB 0.116 40.920 40.800 0.008 0.000 0.992 176 D HN 0.583 nan 8.370 nan 0.000 0.502 177 K N -1.076 119.357 120.400 0.056 0.000 2.466 177 K HA 0.567 4.887 4.320 0.000 0.000 0.277 177 K C -0.800 175.860 176.600 0.101 0.000 1.039 177 K CA -0.707 55.617 56.287 0.063 0.000 0.904 177 K CB 1.247 33.776 32.500 0.049 0.000 1.506 177 K HN -0.024 nan 8.250 nan 0.000 0.441 178 T N -1.841 112.780 114.554 0.112 0.000 2.926 178 T HA 0.807 5.157 4.350 0.000 0.000 0.289 178 T C -0.560 174.286 174.700 0.242 0.000 1.054 178 T CA -0.704 61.487 62.100 0.152 0.000 1.015 178 T CB 0.869 69.769 68.868 0.053 0.000 1.167 178 T HN 0.650 nan 8.240 nan 0.000 0.526 179 F N -1.030 118.910 119.950 -0.017 0.000 2.668 179 F HA 0.734 5.261 4.527 0.000 0.000 0.309 179 F C -2.336 173.456 175.800 -0.014 0.000 1.117 179 F CA -1.891 56.100 58.000 -0.015 0.000 0.951 179 F CB 0.894 39.882 39.000 -0.019 0.000 1.323 179 F HN 0.607 nan 8.300 nan 0.000 0.451 180 L N 4.111 125.252 121.223 -0.135 0.000 2.275 180 L HA 0.500 4.840 4.340 0.000 0.000 0.288 180 L C -2.179 174.589 176.870 -0.170 0.000 1.046 180 L CA -1.892 52.811 54.840 -0.230 0.000 0.805 180 L CB 1.492 43.506 42.059 -0.075 0.000 1.193 180 L HN 0.460 nan 8.230 nan 0.000 0.426 181 P HA 0.058 nan 4.420 nan 0.000 0.271 181 P C -0.306 177.027 177.300 0.055 0.000 1.216 181 P CA -0.314 62.766 63.100 -0.032 0.000 0.771 181 P CB 1.153 32.788 31.700 -0.109 0.000 0.864 182 S N 2.876 118.666 115.700 0.150 0.000 2.608 182 S HA 0.125 4.595 4.470 0.000 0.000 0.261 182 S C 1.619 176.251 174.600 0.054 0.000 1.314 182 S CA -0.654 57.607 58.200 0.102 0.000 0.992 182 S CB 0.072 63.353 63.200 0.135 0.000 0.935 182 S HN 0.389 nan 8.310 nan 0.000 0.564 183 L N 0.812 122.051 121.223 0.026 0.000 2.191 183 L HA -0.099 4.241 4.340 0.000 0.000 0.212 183 L C 2.955 179.822 176.870 -0.005 0.000 1.103 183 L CA 1.422 56.262 54.840 0.001 0.000 0.769 183 L CB -1.093 40.964 42.059 -0.004 0.000 0.908 183 L HN 0.939 nan 8.230 nan 0.000 0.438 184 A N 0.302 123.124 122.820 0.003 0.000 1.898 184 A HA -0.152 4.168 4.320 0.000 0.000 0.216 184 A C 2.208 179.777 177.584 -0.026 0.000 1.181 184 A CA 1.329 53.342 52.037 -0.040 0.000 0.620 184 A CB -0.486 18.462 19.000 -0.086 0.000 0.819 184 A HN 0.325 nan 8.150 nan 0.000 0.442 185 I N -0.333 120.279 120.570 0.069 0.000 2.252 185 I HA -0.230 3.941 4.170 0.000 0.000 0.245 185 I C 2.232 178.347 176.117 -0.004 0.000 1.102 185 I CA 1.207 62.562 61.300 0.092 0.000 1.385 185 I CB -0.213 37.899 38.000 0.187 0.000 1.064 185 I HN 0.297 nan 8.210 nan 0.000 0.414 186 I N -0.335 120.224 120.570 -0.018 0.000 2.286 186 I HA -0.295 3.875 4.170 0.000 0.000 0.248 186 I C 2.727 178.819 176.117 -0.041 0.000 1.115 186 I CA 1.226 62.489 61.300 -0.061 0.000 1.392 186 I CB -0.347 37.605 38.000 -0.080 0.000 1.065 186 I HN 0.215 nan 8.210 nan 0.000 0.418 187 S N 1.166 116.845 115.700 -0.036 0.000 2.368 187 S HA -0.140 4.330 4.470 0.000 0.000 0.225 187 S C 2.080 176.667 174.600 -0.023 0.000 1.030 187 S CA 1.245 59.433 58.200 -0.021 0.000 0.999 187 S CB -0.266 62.914 63.200 -0.032 0.000 0.844 187 S HN 0.339 nan 8.310 nan 0.000 0.459 188 L N 0.919 122.069 121.223 -0.121 0.000 2.017 188 L HA -0.125 4.215 4.340 0.000 0.000 0.208 188 L C 2.733 179.584 176.870 -0.032 0.000 1.073 188 L CA 1.784 56.442 54.840 -0.304 0.000 0.745 188 L CB -0.664 40.919 42.059 -0.794 0.000 0.894 188 L HN 0.419 nan 8.230 nan 0.000 0.432 189 E N 0.058 120.285 120.200 0.044 0.000 2.031 189 E HA -0.208 4.142 4.350 0.000 0.000 0.193 189 E C 1.910 178.702 176.600 0.320 0.000 0.994 189 E CA 1.294 57.844 56.400 0.249 0.000 0.800 189 E CB -0.180 29.611 29.700 0.151 0.000 0.752 189 E HN 0.450 nan 8.360 nan 0.000 0.447 190 N N 0.248 119.066 118.700 0.197 0.000 2.289 190 N HA -0.067 4.673 4.740 0.000 0.000 0.184 190 N C 1.340 176.988 175.510 0.230 0.000 1.016 190 N CA 0.883 54.058 53.050 0.208 0.000 0.872 190 N CB 0.022 38.576 38.487 0.111 0.000 0.973 190 N HN -0.028 nan 8.380 nan 0.000 0.433 191 S N -0.874 114.970 115.700 0.239 0.000 2.540 191 S HA 0.042 4.512 4.470 0.000 0.000 0.218 191 S C 1.204 175.986 174.600 0.304 0.000 0.977 191 S CA -0.680 57.655 58.200 0.224 0.000 0.918 191 S CB 0.220 63.517 63.200 0.161 0.000 0.806 191 S HN 0.461 nan 8.310 nan 0.000 0.496 192 W N 2.814 124.269 121.300 0.258 0.000 2.302 192 W HA -0.263 4.397 4.660 0.000 0.000 0.320 192 W C 2.495 179.072 176.519 0.096 0.000 1.241 192 W CA 1.863 59.348 57.345 0.233 0.000 1.264 192 W CB -0.811 28.774 29.460 0.208 0.000 1.154 192 W HN 0.268 nan 8.180 nan 0.000 0.483 193 S N -0.033 115.771 115.700 0.172 0.000 2.359 193 S HA -0.284 4.186 4.470 0.000 0.000 0.223 193 S C 2.019 176.500 174.600 -0.198 0.000 1.039 193 S CA 2.516 60.663 58.200 -0.089 0.000 1.042 193 S CB -1.020 62.280 63.200 0.168 0.000 0.915 193 S HN 0.407 nan 8.310 nan 0.000 0.439 194 A N 1.056 123.834 122.820 -0.071 0.000 1.877 194 A HA 0.055 4.375 4.320 0.000 0.000 0.216 194 A C 2.259 179.721 177.584 -0.204 0.000 1.186 194 A CA 1.479 53.456 52.037 -0.100 0.000 0.620 194 A CB -0.825 18.166 19.000 -0.016 0.000 0.822 194 A HN 0.566 nan 8.150 nan 0.000 0.443 195 L N -0.604 120.519 121.223 -0.166 0.000 2.017 195 L HA -0.183 4.157 4.340 0.000 0.000 0.208 195 L C 2.968 179.624 176.870 -0.356 0.000 1.073 195 L CA 1.618 56.335 54.840 -0.205 0.000 0.745 195 L CB -0.488 41.570 42.059 -0.001 0.000 0.894 195 L HN 0.523 nan 8.230 nan 0.000 0.432 196 S N -0.016 115.384 115.700 -0.501 0.000 2.365 196 S HA -0.306 4.165 4.470 0.000 0.000 0.225 196 S C 2.126 176.498 174.600 -0.380 0.000 1.039 196 S CA 2.052 59.930 58.200 -0.536 0.000 1.033 196 S CB -0.195 62.457 63.200 -0.914 0.000 0.887 196 S HN 0.363 nan 8.310 nan 0.000 0.447 197 K N -0.082 120.104 120.400 -0.357 0.000 2.026 197 K HA -0.132 4.188 4.320 0.000 0.000 0.208 197 K C 2.368 178.786 176.600 -0.304 0.000 1.048 197 K CA 1.579 57.705 56.287 -0.268 0.000 0.929 197 K CB -0.263 32.110 32.500 -0.212 0.000 0.713 197 K HN 0.314 nan 8.250 nan 0.000 0.439 198 Q N 0.610 120.134 119.800 -0.461 0.000 2.124 198 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 198 Q C 2.192 177.798 176.000 -0.656 0.000 0.977 198 Q CA 1.295 56.658 55.803 -0.733 0.000 0.850 198 Q CB -0.164 27.712 28.738 -1.436 0.000 0.901 198 Q HN 0.472 nan 8.270 nan 0.000 0.429 199 I N 0.670 120.954 120.570 -0.477 0.000 2.394 199 I HA -0.277 3.893 4.170 0.000 0.000 0.251 199 I C 2.323 178.458 176.117 0.030 0.000 1.136 199 I CA 0.996 62.221 61.300 -0.125 0.000 1.425 199 I CB -0.168 37.816 38.000 -0.026 0.000 1.079 199 I HN 0.242 nan 8.210 nan 0.000 0.425 200 Q N 0.182 119.943 119.800 -0.065 0.000 2.119 200 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 200 Q C 2.321 178.311 176.000 -0.017 0.000 0.972 200 Q CA 1.117 56.903 55.803 -0.029 0.000 0.847 200 Q CB 0.127 28.816 28.738 -0.082 0.000 0.903 200 Q HN 0.438 nan 8.270 nan 0.000 0.433 201 I N 0.671 121.205 120.570 -0.060 0.000 2.252 201 I HA -0.178 3.992 4.170 0.000 0.000 0.245 201 I C 2.277 178.411 176.117 0.028 0.000 1.102 201 I CA 1.059 62.338 61.300 -0.036 0.000 1.385 201 I CB -1.255 36.700 38.000 -0.076 0.000 1.064 201 I HN 0.099 nan 8.210 nan 0.000 0.414 202 A N 0.853 123.713 122.820 0.067 0.000 2.019 202 A HA -0.190 4.130 4.320 0.000 0.000 0.219 202 A C 2.452 180.165 177.584 0.214 0.000 1.164 202 A CA 1.866 54.004 52.037 0.169 0.000 0.644 202 A CB -0.730 18.422 19.000 0.254 0.000 0.805 202 A HN 0.565 nan 8.150 nan 0.000 0.449 203 S N -0.372 115.459 115.700 0.219 0.000 2.442 203 S HA -0.121 4.349 4.470 0.000 0.000 0.236 203 S C 1.425 176.058 174.600 0.055 0.000 1.007 203 S CA 1.786 60.066 58.200 0.135 0.000 0.965 203 S CB -0.883 62.303 63.200 -0.024 0.000 0.773 203 S HN 0.868 nan 8.310 nan 0.000 0.504 204 T N -2.524 112.059 114.554 0.049 0.000 3.182 204 T HA 0.376 4.726 4.350 0.000 0.000 0.277 204 T C 0.276 174.999 174.700 0.038 0.000 1.013 204 T CA -0.630 61.486 62.100 0.027 0.000 0.900 204 T CB -0.171 68.701 68.868 0.006 0.000 1.098 204 T HN 0.247 nan 8.240 nan 0.000 0.543 205 N N 2.277 121.014 118.700 0.063 0.000 2.571 205 N HA 0.195 4.935 4.740 0.000 0.000 0.298 205 N C -0.338 175.215 175.510 0.070 0.000 1.671 205 N CA -0.185 52.901 53.050 0.059 0.000 0.900 205 N CB 0.010 38.533 38.487 0.060 0.000 1.365 205 N HN 0.295 nan 8.380 nan 0.000 0.493 206 N N 0.485 119.227 118.700 0.070 0.000 2.725 206 N HA -0.207 4.533 4.740 0.000 0.000 0.249 206 N C 0.766 176.326 175.510 0.083 0.000 1.103 206 N CA 1.118 54.208 53.050 0.067 0.000 0.707 206 N CB -1.243 37.269 38.487 0.042 0.000 1.043 206 N HN 0.624 nan 8.380 nan 0.000 0.553 207 G N -1.129 107.750 108.800 0.132 0.000 2.168 207 G HA2 -0.338 3.623 3.960 0.000 0.000 0.263 207 G HA3 -0.338 3.623 3.960 0.000 0.000 0.263 207 G C -0.053 174.897 174.900 0.084 0.000 0.977 207 G CA 0.697 45.870 45.100 0.122 0.000 0.659 207 G HN 0.451 nan 8.290 nan 0.000 0.533 208 Q N -0.400 119.463 119.800 0.105 0.000 2.230 208 Q HA 0.631 4.971 4.340 0.000 0.000 0.253 208 Q C 0.180 176.340 176.000 0.267 0.000 0.919 208 Q CA -0.839 55.029 55.803 0.107 0.000 0.908 208 Q CB 0.993 29.766 28.738 0.058 0.000 1.245 208 Q HN 0.120 nan 8.270 nan 0.000 0.437 209 F N 1.385 121.320 119.950 -0.024 0.000 2.459 209 F HA 0.019 4.546 4.527 0.000 0.000 0.346 209 F C 1.621 177.412 175.800 -0.014 0.000 1.128 209 F CA -0.517 57.469 58.000 -0.022 0.000 1.268 209 F CB 0.506 39.490 39.000 -0.027 0.000 1.161 209 F HN 0.574 nan 8.300 nan 0.000 0.583 210 E N 0.545 120.827 120.200 0.137 0.000 2.190 210 E HA 0.022 4.372 4.350 0.000 0.000 0.191 210 E C -0.266 176.376 176.600 0.070 0.000 0.978 210 E CA 0.731 57.173 56.400 0.069 0.000 0.839 210 E CB 0.271 29.981 29.700 0.016 0.000 0.787 210 E HN 0.352 nan 8.360 nan 0.000 0.473 211 S N 1.978 117.721 115.700 0.071 0.000 2.745 211 S HA 0.440 4.910 4.470 0.000 0.000 0.283 211 S C -2.671 172.021 174.600 0.153 0.000 1.170 211 S CA -1.255 56.988 58.200 0.070 0.000 1.119 211 S CB 1.692 64.901 63.200 0.015 0.000 1.035 211 S HN 0.032 nan 8.310 nan 0.000 0.483 212 P HA 0.082 nan 4.420 nan 0.000 0.266 212 P C -0.911 176.504 177.300 0.192 0.000 1.193 212 P CA -0.110 63.130 63.100 0.233 0.000 0.770 212 P CB 0.491 32.249 31.700 0.095 0.000 0.836 213 V N 3.915 123.972 119.914 0.238 0.000 2.513 213 V HA 0.267 4.387 4.120 0.000 0.000 0.299 213 V C 0.090 176.243 176.094 0.098 0.000 1.035 213 V CA -0.633 61.763 62.300 0.160 0.000 0.889 213 V CB 2.163 34.112 31.823 0.209 0.000 0.988 213 V HN 0.187 nan 8.190 nan 0.000 0.440 214 V N 6.389 126.341 119.914 0.064 0.000 2.394 214 V HA 0.481 4.601 4.120 0.000 0.000 0.282 214 V C -0.029 176.082 176.094 0.030 0.000 1.031 214 V CA -0.275 62.046 62.300 0.035 0.000 0.881 214 V CB 1.344 33.181 31.823 0.023 0.000 0.982 214 V HN 0.607 nan 8.190 nan 0.000 0.451 215 L N 4.809 126.039 121.223 0.012 0.000 2.313 215 L HA 0.651 4.991 4.340 0.000 0.000 0.268 215 L C -0.897 175.959 176.870 -0.024 0.000 1.010 215 L CA -0.987 53.850 54.840 -0.005 0.000 0.814 215 L CB 2.083 44.131 42.059 -0.018 0.000 1.304 215 L HN 0.396 nan 8.230 nan 0.000 0.441 216 I N 1.448 121.996 120.570 -0.036 0.000 2.321 216 I HA 0.200 4.370 4.170 0.000 0.000 0.291 216 I C 0.153 176.231 176.117 -0.065 0.000 0.998 216 I CA -0.295 60.981 61.300 -0.039 0.000 1.227 216 I CB 0.979 38.961 38.000 -0.029 0.000 1.368 216 I HN 0.566 nan 8.210 nan 0.000 0.466 217 N N 5.359 124.020 118.700 -0.065 0.000 2.366 217 N HA 0.352 5.092 4.740 0.000 0.000 0.277 217 N C 1.015 176.479 175.510 -0.076 0.000 1.275 217 N CA -0.089 52.907 53.050 -0.090 0.000 0.964 217 N CB 0.238 38.677 38.487 -0.079 0.000 1.167 217 N HN 0.526 nan 8.380 nan 0.000 0.568 218 A N -1.155 121.612 122.820 -0.087 0.000 2.019 218 A HA -0.155 4.165 4.320 0.000 0.000 0.219 218 A C 1.468 179.042 177.584 -0.016 0.000 1.164 218 A CA 1.320 53.330 52.037 -0.045 0.000 0.644 218 A CB -0.672 18.304 19.000 -0.040 0.000 0.805 218 A HN 0.662 nan 8.150 nan 0.000 0.449 219 Q N -0.078 119.708 119.800 -0.023 0.000 2.280 219 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 219 Q C 0.010 176.003 176.000 -0.012 0.000 0.903 219 Q CA 0.171 55.967 55.803 -0.013 0.000 0.948 219 Q CB -0.055 28.674 28.738 -0.015 0.000 1.058 219 Q HN 0.627 nan 8.270 nan 0.000 0.493 220 N N 0.098 118.789 118.700 -0.015 0.000 2.782 220 N HA -0.150 4.590 4.740 0.000 0.000 0.251 220 N C -0.902 174.599 175.510 -0.015 0.000 1.101 220 N CA 0.724 53.766 53.050 -0.012 0.000 0.764 220 N CB -0.560 37.924 38.487 -0.004 0.000 1.122 220 N HN 0.308 nan 8.380 nan 0.000 0.561 221 Q N 0.405 120.193 119.800 -0.020 0.000 2.235 221 Q HA 0.376 4.716 4.340 0.000 0.000 0.256 221 Q C 0.659 176.645 176.000 -0.023 0.000 0.951 221 Q CA -0.375 55.417 55.803 -0.019 0.000 0.890 221 Q CB 1.465 30.191 28.738 -0.021 0.000 1.279 221 Q HN 0.139 nan 8.270 nan 0.000 0.444 222 R N 0.196 120.686 120.500 -0.018 0.000 2.543 222 R HA 0.398 4.738 4.340 0.000 0.000 0.277 222 R C -0.455 175.832 176.300 -0.023 0.000 1.074 222 R CA -0.213 55.877 56.100 -0.017 0.000 1.076 222 R CB 0.780 31.074 30.300 -0.010 0.000 0.993 222 R HN 0.298 nan 8.270 nan 0.000 0.459 223 V N 3.030 122.928 119.914 -0.026 0.000 2.623 223 V HA 0.247 4.367 4.120 0.000 0.000 0.304 223 V C -0.710 175.367 176.094 -0.028 0.000 1.054 223 V CA -0.445 61.836 62.300 -0.033 0.000 0.882 223 V CB 2.403 34.199 31.823 -0.046 0.000 1.002 223 V HN 0.768 nan 8.190 nan 0.000 0.424 224 T N 8.347 122.881 114.554 -0.033 0.000 2.749 224 T HA 0.491 4.841 4.350 0.000 0.000 0.295 224 T C -0.127 174.532 174.700 -0.069 0.000 0.936 224 T CA -0.111 61.970 62.100 -0.032 0.000 1.060 224 T CB 0.326 69.177 68.868 -0.029 0.000 0.904 224 T HN 0.443 nan 8.240 nan 0.000 0.500 225 I N 4.595 125.127 120.570 -0.064 0.000 2.315 225 I HA 0.255 4.425 4.170 0.000 0.000 0.291 225 I C 1.526 177.419 176.117 -0.373 0.000 1.006 225 I CA -0.365 60.825 61.300 -0.183 0.000 1.265 225 I CB 0.854 38.816 38.000 -0.063 0.000 1.387 225 I HN 0.794 nan 8.210 nan 0.000 0.475 226 T N 1.486 115.694 114.554 -0.576 0.000 3.004 226 T HA 0.206 4.557 4.350 0.000 0.000 0.266 226 T C 0.265 174.434 174.700 -0.886 0.000 0.986 226 T CA -0.190 61.547 62.100 -0.605 0.000 0.902 226 T CB 0.093 68.810 68.868 -0.251 0.000 1.118 226 T HN 0.618 nan 8.240 nan 0.000 0.522 227 N N -0.093 117.996 118.700 -1.018 0.000 3.020 227 N HA 0.279 5.019 4.740 0.000 0.000 0.248 227 N C 0.618 175.842 175.510 -0.476 0.000 1.480 227 N CA -0.324 52.349 53.050 -0.628 0.000 0.874 227 N CB 1.161 39.484 38.487 -0.273 0.000 1.433 227 N HN 0.114 nan 8.380 nan 0.000 0.530 228 V N -3.511 116.249 119.914 -0.257 0.000 3.241 228 V HA 0.074 4.194 4.120 0.000 0.000 0.269 228 V C 0.345 176.302 176.094 -0.228 0.000 1.151 228 V CA 1.473 63.597 62.300 -0.294 0.000 1.158 228 V CB -0.749 30.679 31.823 -0.658 0.000 0.764 228 V HN 0.589 nan 8.190 nan 0.000 0.508 229 D N 1.385 121.674 120.400 -0.184 0.000 2.347 229 D HA 0.253 4.893 4.640 0.000 0.000 0.213 229 D C 1.265 177.497 176.300 -0.113 0.000 0.985 229 D CA 0.944 54.870 54.000 -0.124 0.000 0.879 229 D CB 0.207 40.948 40.800 -0.099 0.000 0.919 229 D HN 0.666 nan 8.370 nan 0.000 0.526 230 A N 0.361 123.092 122.820 -0.148 0.000 2.498 230 A HA 0.355 4.675 4.320 0.000 0.000 0.239 230 A C 1.777 179.322 177.584 -0.065 0.000 1.068 230 A CA 0.445 52.410 52.037 -0.119 0.000 0.766 230 A CB 0.372 19.279 19.000 -0.156 0.000 1.003 230 A HN 0.197 nan 8.150 nan 0.000 0.497 231 G N 0.809 109.579 108.800 -0.050 0.000 2.450 231 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 231 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 231 G C 1.349 176.254 174.900 0.007 0.000 1.130 231 G CA 1.190 46.276 45.100 -0.023 0.000 0.760 231 G HN 1.002 nan 8.290 nan 0.000 0.557 232 V N 0.334 120.256 119.914 0.013 0.000 2.490 232 V HA -0.135 3.985 4.120 0.000 0.000 0.250 232 V C 2.843 179.006 176.094 0.115 0.000 1.061 232 V CA 1.980 64.328 62.300 0.080 0.000 1.064 232 V CB -0.073 31.809 31.823 0.098 0.000 0.670 232 V HN 0.216 nan 8.190 nan 0.000 0.461 233 V N 0.526 120.478 119.914 0.064 0.000 2.535 233 V HA -0.121 3.999 4.120 0.000 0.000 0.246 233 V C 2.696 178.808 176.094 0.031 0.000 1.045 233 V CA 2.146 64.475 62.300 0.049 0.000 1.058 233 V CB -0.640 31.177 31.823 -0.010 0.000 0.689 233 V HN 0.801 nan 8.190 nan 0.000 0.461 234 T N -3.253 111.309 114.554 0.013 0.000 2.978 234 T HA -0.007 4.343 4.350 0.000 0.000 0.262 234 T C 1.400 176.127 174.700 0.045 0.000 1.063 234 T CA 1.266 63.378 62.100 0.021 0.000 1.140 234 T CB 0.025 68.894 68.868 0.002 0.000 0.886 234 T HN 0.340 nan 8.240 nan 0.000 0.470 235 S N 0.927 116.660 115.700 0.056 0.000 2.855 235 S HA 0.388 4.858 4.470 0.000 0.000 0.249 235 S C 0.606 175.273 174.600 0.112 0.000 1.033 235 S CA -0.611 57.632 58.200 0.071 0.000 1.038 235 S CB 0.267 63.501 63.200 0.056 0.000 0.960 235 S HN 0.517 nan 8.310 nan 0.000 0.548 236 N N 0.849 119.633 118.700 0.141 0.000 2.676 236 N HA 0.158 4.898 4.740 0.000 0.000 0.301 236 N C -0.255 175.406 175.510 0.251 0.000 0.746 236 N CA -0.188 52.997 53.050 0.225 0.000 1.211 236 N CB -0.148 38.489 38.487 0.249 0.000 1.549 236 N HN 0.203 nan 8.380 nan 0.000 1.309 237 I N 2.403 123.119 120.570 0.244 0.000 2.752 237 I HA 0.176 4.346 4.170 0.000 0.000 0.289 237 I C 0.557 176.702 176.117 0.047 0.000 1.197 237 I CA 0.690 62.049 61.300 0.098 0.000 1.432 237 I CB 0.690 38.755 38.000 0.108 0.000 1.359 237 I HN 0.434 nan 8.210 nan 0.000 0.571 238 A N 8.107 130.915 122.820 -0.019 0.000 2.508 238 A HA 0.467 4.787 4.320 0.000 0.000 0.250 238 A C 0.059 177.645 177.584 0.002 0.000 1.208 238 A CA -0.130 51.905 52.037 -0.003 0.000 0.960 238 A CB 0.301 19.285 19.000 -0.026 0.000 1.099 238 A HN 0.579 nan 8.150 nan 0.000 0.542 239 L N 0.327 121.580 121.223 0.051 0.000 2.472 239 L HA 0.562 4.902 4.340 0.000 0.000 0.260 239 L C -0.951 176.062 176.870 0.238 0.000 0.963 239 L CA -0.482 54.428 54.840 0.117 0.000 0.829 239 L CB 2.226 44.331 42.059 0.077 0.000 1.348 239 L HN 0.129 nan 8.230 nan 0.000 0.408 240 L N 0.000 121.294 121.223 0.118 0.000 2.949 240 L HA 0.000 4.340 4.340 0.000 0.000 0.249 240 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 240 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502