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 3pyt_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 0.773 120.656 119.914 -0.051 0.000 3.012 3 V HA 0.447 4.567 4.120 0.000 0.000 0.307 3 V C -0.497 175.550 176.094 -0.078 0.000 1.166 3 V CA -0.763 61.499 62.300 -0.064 0.000 0.974 3 V CB 1.879 33.686 31.823 -0.027 0.000 1.040 3 V HN 0.541 nan 8.190 nan 0.000 0.428 4 K N 2.448 122.782 120.400 -0.109 0.000 2.349 4 K HA 0.413 4.733 4.320 0.000 0.000 0.288 4 K C -0.258 176.239 176.600 -0.170 0.000 1.058 4 K CA -0.290 55.893 56.287 -0.173 0.000 0.953 4 K CB 0.565 32.923 32.500 -0.237 0.000 0.997 4 K HN 0.580 nan 8.250 nan 0.000 0.477 5 K N 2.714 123.004 120.400 -0.184 0.000 2.209 5 K HA 0.451 4.771 4.320 0.000 0.000 0.238 5 K C -0.927 175.509 176.600 -0.273 0.000 1.028 5 K CA -0.195 56.043 56.287 -0.083 0.000 0.935 5 K CB 0.568 33.057 32.500 -0.018 0.000 1.162 5 K HN 0.386 nan 8.250 nan 0.000 0.485 6 F N 0.128 120.101 119.950 0.038 0.000 2.561 6 F HA 0.329 4.856 4.527 0.000 0.000 0.313 6 F C 0.008 175.838 175.800 0.049 0.000 1.126 6 F CA -0.948 57.095 58.000 0.072 0.000 0.918 6 F CB 1.960 40.987 39.000 0.045 0.000 1.199 6 F HN 0.187 nan 8.300 nan 0.000 0.444 7 K N 4.707 125.297 120.400 0.316 0.000 2.382 7 K HA 0.180 4.500 4.320 0.000 0.000 0.275 7 K C -2.163 174.563 176.600 0.211 0.000 1.009 7 K CA -1.373 55.053 56.287 0.231 0.000 0.970 7 K CB 0.658 33.304 32.500 0.243 0.000 0.934 7 K HN 0.182 nan 8.250 nan 0.000 0.479 8 P HA -0.009 nan 4.420 nan 0.000 0.231 8 P C -0.894 176.379 177.300 -0.045 0.000 1.756 8 P CA -0.001 63.037 63.100 -0.103 0.000 0.990 8 P CB -0.630 30.988 31.700 -0.137 0.000 1.973 9 Y N -0.451 119.845 120.300 -0.006 0.000 2.465 9 Y HA 0.457 5.007 4.550 0.000 0.000 0.311 9 Y C 0.418 176.309 175.900 -0.015 0.000 1.204 9 Y CA -0.841 57.257 58.100 -0.003 0.000 1.272 9 Y CB -0.515 37.957 38.460 0.020 0.000 1.083 9 Y HN 0.151 nan 8.280 nan 0.000 0.508 10 T N 0.172 114.593 114.554 -0.221 0.000 3.402 10 T HA 0.209 4.559 4.350 0.000 0.000 0.413 10 T C -3.355 171.211 174.700 -0.223 0.000 1.695 10 T CA -1.237 60.743 62.100 -0.199 0.000 1.127 10 T CB 1.175 69.879 68.868 -0.273 0.000 1.562 10 T HN -0.065 nan 8.240 nan 0.000 0.470 11 P HA 0.170 nan 4.420 nan 0.000 0.272 11 P C 0.964 178.184 177.300 -0.133 0.000 1.248 11 P CA 1.460 64.486 63.100 -0.123 0.000 0.799 11 P CB 0.432 32.098 31.700 -0.058 0.000 0.997 12 S N -0.176 115.487 115.700 -0.062 0.000 1.694 12 S HA -0.379 4.091 4.470 0.000 0.000 0.236 12 S C 1.745 176.275 174.600 -0.116 0.000 0.821 12 S CA 1.585 59.768 58.200 -0.028 0.000 1.530 12 S CB -2.334 60.827 63.200 -0.065 0.000 1.703 12 S HN 0.589 nan 8.310 nan 0.000 0.517 13 R N 2.651 123.005 120.500 -0.243 0.000 2.211 13 R HA -0.066 4.274 4.340 0.000 0.000 0.240 13 R C 2.534 178.661 176.300 -0.288 0.000 1.144 13 R CA 1.838 57.711 56.100 -0.379 0.000 0.992 13 R CB -0.408 29.528 30.300 -0.607 0.000 0.869 13 R HN 0.823 nan 8.270 nan 0.000 0.462 14 R N -1.071 119.238 120.500 -0.318 0.000 2.235 14 R HA -0.092 4.248 4.340 0.000 0.000 0.213 14 R C 0.662 176.662 176.300 -0.499 0.000 1.059 14 R CA 1.388 57.227 56.100 -0.435 0.000 0.997 14 R CB 0.008 29.924 30.300 -0.640 0.000 0.884 14 R HN 0.333 nan 8.270 nan 0.000 0.462 15 F N 0.168 120.101 119.950 -0.028 0.000 2.784 15 F HA 0.281 4.808 4.527 0.000 0.000 0.323 15 F C 0.844 176.652 175.800 0.013 0.000 1.085 15 F CA -0.925 57.072 58.000 -0.006 0.000 1.196 15 F CB 0.601 39.582 39.000 -0.031 0.000 1.053 15 F HN -0.054 nan 8.300 nan 0.000 0.578 16 M N 2.742 122.430 119.600 0.147 0.000 2.143 16 M HA 0.296 4.776 4.480 0.000 0.000 0.348 16 M C -0.234 176.224 176.300 0.263 0.000 1.375 16 M CA 0.085 55.450 55.300 0.108 0.000 1.124 16 M CB 0.568 33.133 32.600 -0.060 0.000 1.669 16 M HN 0.097 nan 8.290 nan 0.000 0.469 17 T N 2.343 117.033 114.554 0.227 0.000 2.943 17 T HA 0.749 5.099 4.350 0.000 0.000 0.284 17 T C -0.477 174.363 174.700 0.234 0.000 1.015 17 T CA -0.863 61.388 62.100 0.251 0.000 1.042 17 T CB 2.129 71.075 68.868 0.130 0.000 1.055 17 T HN 0.735 nan 8.240 nan 0.000 0.500 18 V N 0.251 120.294 119.914 0.214 0.000 3.049 18 V HA 0.762 4.882 4.120 0.000 0.000 0.309 18 V C 0.002 176.075 176.094 -0.034 0.000 1.148 18 V CA -0.764 61.634 62.300 0.162 0.000 0.990 18 V CB 1.590 33.597 31.823 0.307 0.000 1.039 18 V HN 1.505 nan 8.190 nan 0.000 0.430 19 A N 3.548 126.279 122.820 -0.149 0.000 2.475 19 A HA 0.435 4.755 4.320 0.000 0.000 0.239 19 A C -0.182 176.968 177.584 -0.723 0.000 1.087 19 A CA 0.569 52.377 52.037 -0.382 0.000 0.779 19 A CB -0.066 18.709 19.000 -0.375 0.000 1.036 19 A HN 1.092 nan 8.150 nan 0.000 0.506 20 D N 0.002 120.089 120.400 -0.521 0.000 2.349 20 D HA 0.374 5.014 4.640 0.000 0.000 0.232 20 D C -0.925 175.142 176.300 -0.387 0.000 1.071 20 D CA -0.469 53.265 54.000 -0.443 0.000 0.832 20 D CB 0.368 41.057 40.800 -0.184 0.000 1.086 20 D HN 0.256 nan 8.370 nan 0.000 0.504 21 F N 1.434 121.398 119.950 0.024 0.000 2.954 21 F HA 0.109 4.636 4.527 0.000 0.000 0.300 21 F C 2.129 177.939 175.800 0.017 0.000 1.206 21 F CA -0.627 57.391 58.000 0.029 0.000 1.345 21 F CB -0.193 38.812 39.000 0.009 0.000 1.206 21 F HN 0.329 nan 8.300 nan 0.000 0.537 22 S N -0.851 114.906 115.700 0.095 0.000 2.355 22 S HA -0.177 4.293 4.470 0.000 0.000 0.222 22 S C 1.788 176.432 174.600 0.073 0.000 1.031 22 S CA 0.983 59.224 58.200 0.067 0.000 0.993 22 S CB -0.198 63.016 63.200 0.024 0.000 0.859 22 S HN 0.351 nan 8.310 nan 0.000 0.453 23 E N 1.053 121.296 120.200 0.071 0.000 2.463 23 E HA 0.148 4.498 4.350 0.000 0.000 0.201 23 E C 0.213 176.861 176.600 0.080 0.000 1.045 23 E CA 0.163 56.601 56.400 0.064 0.000 0.872 23 E CB -0.331 29.401 29.700 0.052 0.000 0.797 23 E HN 0.639 nan 8.360 nan 0.000 0.538 24 I N 1.534 122.175 120.570 0.118 0.000 2.337 24 I HA -0.040 4.130 4.170 0.000 0.000 0.291 24 I C 0.672 176.831 176.117 0.070 0.000 1.046 24 I CA -0.008 61.358 61.300 0.111 0.000 1.324 24 I CB 0.950 39.043 38.000 0.155 0.000 1.409 24 I HN -0.247 nan 8.210 nan 0.000 0.494 25 T N 7.473 122.057 114.554 0.050 0.000 2.961 25 T HA 0.043 4.393 4.350 0.000 0.000 0.270 25 T C 0.629 175.345 174.700 0.027 0.000 0.926 25 T CA -0.377 61.743 62.100 0.033 0.000 1.112 25 T CB -0.567 68.315 68.868 0.023 0.000 0.926 25 T HN 0.484 nan 8.240 nan 0.000 0.612 26 K N 3.531 123.946 120.400 0.025 0.000 4.732 26 K HA -0.149 4.171 4.320 0.000 0.000 0.258 26 K C 0.175 176.781 176.600 0.011 0.000 0.680 26 K CA 0.492 56.788 56.287 0.014 0.000 0.619 26 K CB -0.809 31.698 32.500 0.012 0.000 2.239 26 K HN 0.517 nan 8.250 nan 0.000 0.372 27 T N 0.112 114.671 114.554 0.009 0.000 3.233 27 T HA 0.045 4.395 4.350 0.000 0.000 0.324 27 T C 0.612 175.315 174.700 0.005 0.000 0.992 27 T CA -0.695 61.413 62.100 0.014 0.000 1.414 27 T CB 0.499 69.385 68.868 0.031 0.000 0.935 27 T HN 0.514 nan 8.240 nan 0.000 0.544 28 E N 3.100 123.290 120.200 -0.017 0.000 2.013 28 E HA -0.029 4.321 4.350 0.000 0.000 0.202 28 E C -1.538 175.063 176.600 0.002 0.000 1.018 28 E CA 0.824 57.204 56.400 -0.034 0.000 0.834 28 E CB -0.754 28.917 29.700 -0.047 0.000 0.770 28 E HN 0.430 nan 8.360 nan 0.000 0.459 29 P HA -0.014 nan 4.420 nan 0.000 0.265 29 P C -0.769 176.566 177.300 0.059 0.000 1.193 29 P CA 0.502 63.621 63.100 0.031 0.000 0.765 29 P CB 0.424 32.141 31.700 0.027 0.000 0.823 30 E N 1.984 122.227 120.200 0.073 0.000 2.374 30 E HA 0.102 4.452 4.350 0.000 0.000 0.260 30 E C 0.002 176.682 176.600 0.132 0.000 1.101 30 E CA -0.579 55.898 56.400 0.129 0.000 0.907 30 E CB 0.445 30.205 29.700 0.101 0.000 1.014 30 E HN 0.178 nan 8.360 nan 0.000 0.427 31 K N 1.183 121.694 120.400 0.186 0.000 2.245 31 K HA -0.023 4.297 4.320 0.000 0.000 0.281 31 K C 1.096 177.719 176.600 0.039 0.000 1.079 31 K CA 0.183 56.499 56.287 0.048 0.000 1.000 31 K CB -0.246 32.189 32.500 -0.109 0.000 1.038 31 K HN 0.416 nan 8.250 nan 0.000 0.430 32 S N 4.503 120.225 115.700 0.037 0.000 2.420 32 S HA -0.131 4.339 4.470 0.000 0.000 0.237 32 S C 0.919 175.529 174.600 0.016 0.000 1.023 32 S CA 0.675 58.895 58.200 0.032 0.000 0.991 32 S CB -0.401 62.814 63.200 0.025 0.000 0.792 32 S HN 0.530 nan 8.310 nan 0.000 0.488 33 L N 0.669 121.890 121.223 -0.003 0.000 2.236 33 L HA 0.053 4.393 4.340 0.000 0.000 0.215 33 L C 1.468 178.329 176.870 -0.015 0.000 1.175 33 L CA -0.138 54.691 54.840 -0.017 0.000 0.825 33 L CB -0.665 41.371 42.059 -0.038 0.000 1.129 33 L HN 0.025 nan 8.230 nan 0.000 0.612 34 V N 1.256 121.156 119.914 -0.023 0.000 2.085 34 V HA -0.126 3.994 4.120 0.000 0.000 0.231 34 V C 0.922 177.002 176.094 -0.023 0.000 1.738 34 V CA 1.311 63.600 62.300 -0.017 0.000 1.660 34 V CB -1.226 30.581 31.823 -0.026 0.000 1.514 34 V HN 0.664 nan 8.190 nan 0.000 0.477 35 K N 2.167 122.567 120.400 0.000 0.000 2.703 35 K HA 0.352 4.672 4.320 0.000 0.000 0.196 35 K C -2.094 174.554 176.600 0.081 0.000 1.457 35 K CA 0.361 56.671 56.287 0.038 0.000 1.115 35 K CB 0.013 32.496 32.500 -0.028 0.000 1.661 35 K HN 0.440 nan 8.250 nan 0.000 0.552 36 P HA 0.469 nan 4.420 nan 0.000 0.301 36 P C -0.917 176.433 177.300 0.084 0.000 1.309 36 P CA -0.451 62.685 63.100 0.059 0.000 0.782 36 P CB 1.496 33.234 31.700 0.063 0.000 1.282 37 L N -1.462 119.829 121.223 0.113 0.000 3.355 37 L HA 0.223 4.563 4.340 0.000 0.000 0.251 37 L C -1.099 175.858 176.870 0.145 0.000 0.980 37 L CA -0.559 54.367 54.840 0.142 0.000 1.051 37 L CB 0.638 42.834 42.059 0.228 0.000 1.710 37 L HN 0.391 nan 8.230 nan 0.000 0.469 38 K N 3.418 123.876 120.400 0.097 0.000 2.469 38 K HA 0.414 4.734 4.320 0.000 0.000 0.274 38 K C -0.570 176.074 176.600 0.075 0.000 0.983 38 K CA -0.363 55.969 56.287 0.076 0.000 0.974 38 K CB 0.678 33.206 32.500 0.047 0.000 0.913 38 K HN 0.554 nan 8.250 nan 0.000 0.493 39 K N 1.136 121.572 120.400 0.060 0.000 2.523 39 K HA 0.344 4.664 4.320 0.000 0.000 0.257 39 K C -1.594 175.020 176.600 0.023 0.000 0.932 39 K CA -0.461 55.844 56.287 0.030 0.000 0.812 39 K CB 2.357 34.892 32.500 0.059 0.000 1.326 39 K HN 0.788 nan 8.250 nan 0.000 0.433 40 T N 0.424 114.980 114.554 0.004 0.000 2.775 40 T HA 0.720 5.070 4.350 0.000 0.000 0.320 40 T C -1.179 173.521 174.700 0.000 0.000 1.597 40 T CA -0.268 61.837 62.100 0.009 0.000 1.022 40 T CB 1.714 70.588 68.868 0.010 0.000 1.485 40 T HN 0.946 nan 8.240 nan 0.000 0.494 41 G N -1.190 107.614 108.800 0.007 0.000 2.324 41 G HA2 0.514 4.474 3.960 0.000 0.000 0.293 41 G HA3 0.514 4.474 3.960 0.000 0.000 0.293 41 G C -0.101 174.806 174.900 0.012 0.000 1.297 41 G CA 0.255 45.358 45.100 0.003 0.000 0.853 41 G HN 1.395 nan 8.290 nan 0.000 0.535 42 G N -1.073 107.732 108.800 0.009 0.000 3.842 42 G HA2 0.586 4.546 3.960 0.000 0.000 0.153 42 G HA3 0.586 4.546 3.960 0.000 0.000 0.153 42 G C 0.226 175.130 174.900 0.007 0.000 1.165 42 G CA 1.355 46.463 45.100 0.014 0.000 0.819 42 G HN 1.617 nan 8.290 nan 0.000 0.717 43 R N -0.727 119.773 120.500 -0.001 0.000 3.188 43 R HA 0.097 4.437 4.340 0.000 0.000 0.278 43 R C -1.388 174.905 176.300 -0.011 0.000 0.920 43 R CA -0.429 55.666 56.100 -0.008 0.000 0.808 43 R CB -0.525 29.767 30.300 -0.013 0.000 1.463 43 R HN 0.163 nan 8.270 nan 0.000 0.504 44 N N 0.299 118.991 118.700 -0.014 0.000 2.381 44 N HA -0.004 4.736 4.740 0.000 0.000 0.289 44 N C 0.050 175.552 175.510 -0.014 0.000 1.288 44 N CA 0.548 53.589 53.050 -0.016 0.000 0.960 44 N CB 0.235 38.710 38.487 -0.019 0.000 1.116 44 N HN 0.732 nan 8.380 nan 0.000 0.557 45 N N -1.316 117.376 118.700 -0.015 0.000 2.356 45 N HA -0.040 4.700 4.740 0.000 0.000 0.178 45 N C -0.217 175.286 175.510 -0.011 0.000 1.075 45 N CA 0.348 53.390 53.050 -0.013 0.000 0.889 45 N CB -0.089 38.390 38.487 -0.014 0.000 0.999 45 N HN 0.565 nan 8.380 nan 0.000 0.464 46 Q N -0.583 119.210 119.800 -0.012 0.000 2.471 46 Q HA 0.426 4.766 4.340 0.000 0.000 0.223 46 Q C 1.347 177.342 176.000 -0.009 0.000 1.045 46 Q CA 0.166 55.964 55.803 -0.010 0.000 0.956 46 Q CB 0.299 29.031 28.738 -0.010 0.000 1.249 46 Q HN 0.345 nan 8.270 nan 0.000 0.549 47 G N 0.399 109.195 108.800 -0.008 0.000 2.625 47 G HA2 -0.138 3.822 3.960 0.000 0.000 0.214 47 G HA3 -0.138 3.822 3.960 0.000 0.000 0.214 47 G C 0.217 175.111 174.900 -0.010 0.000 1.132 47 G CA 0.156 45.251 45.100 -0.008 0.000 0.782 47 G HN 0.180 nan 8.290 nan 0.000 0.538 48 R N -0.137 120.356 120.500 -0.011 0.000 2.531 48 R HA 0.337 4.677 4.340 0.000 0.000 0.273 48 R C -0.033 176.257 176.300 -0.016 0.000 1.070 48 R CA -0.776 55.317 56.100 -0.012 0.000 1.112 48 R CB 0.865 31.160 30.300 -0.008 0.000 1.049 48 R HN 0.069 nan 8.270 nan 0.000 0.508 49 I N 0.628 121.185 120.570 -0.022 0.000 2.588 49 I HA -0.069 4.101 4.170 0.000 0.000 0.283 49 I C 1.654 177.758 176.117 -0.022 0.000 1.119 49 I CA 0.792 62.072 61.300 -0.032 0.000 1.419 49 I CB 1.056 39.020 38.000 -0.060 0.000 1.394 49 I HN 0.662 nan 8.210 nan 0.000 0.562 50 T N 4.653 119.195 114.554 -0.021 0.000 2.969 50 T HA 0.257 4.607 4.350 0.000 0.000 0.258 50 T C -0.106 174.590 174.700 -0.008 0.000 0.962 50 T CA 0.120 62.210 62.100 -0.017 0.000 0.903 50 T CB 0.333 69.188 68.868 -0.023 0.000 1.177 50 T HN 0.230 nan 8.240 nan 0.000 0.511 51 V N 3.133 123.042 119.914 -0.008 0.000 2.488 51 V HA 0.522 4.642 4.120 0.000 0.000 0.293 51 V C -0.338 175.740 176.094 -0.027 0.000 1.027 51 V CA -1.113 61.196 62.300 0.015 0.000 0.862 51 V CB 1.468 33.308 31.823 0.029 0.000 1.008 51 V HN 0.291 nan 8.190 nan 0.000 0.428 52 R N 3.455 123.913 120.500 -0.071 0.000 2.734 52 R HA 0.304 4.644 4.340 0.000 0.000 0.266 52 R C 0.256 176.456 176.300 -0.167 0.000 1.044 52 R CA 0.186 56.033 56.100 -0.422 0.000 1.128 52 R CB -0.007 29.719 30.300 -0.957 0.000 1.010 52 R HN 0.640 nan 8.270 nan 0.000 0.461 53 F N -1.988 117.939 119.950 -0.038 0.000 2.840 53 F HA -0.279 4.248 4.527 0.000 0.000 0.310 53 F C 0.351 176.157 175.800 0.010 0.000 0.688 53 F CA 0.533 58.515 58.000 -0.030 0.000 1.286 53 F CB -1.260 37.699 39.000 -0.068 0.000 1.612 53 F HN 0.456 nan 8.300 nan 0.000 0.335 54 R N 1.054 121.636 120.500 0.137 0.000 2.543 54 R HA 0.808 5.148 4.340 0.000 0.000 0.268 54 R C 0.793 177.145 176.300 0.086 0.000 1.067 54 R CA 0.212 56.377 56.100 0.109 0.000 1.142 54 R CB 0.845 31.191 30.300 0.077 0.000 1.110 54 R HN 0.509 nan 8.270 nan 0.000 0.549 55 G N -1.229 107.622 108.800 0.083 0.000 2.348 55 G HA2 0.374 4.334 3.960 0.000 0.000 0.606 55 G HA3 0.374 4.334 3.960 0.000 0.000 0.606 55 G C -0.162 174.787 174.900 0.080 0.000 1.466 55 G CA 0.121 45.263 45.100 0.070 0.000 0.950 55 G HN 0.883 nan 8.290 nan 0.000 0.657 56 G N -0.640 108.203 108.800 0.071 0.000 2.693 56 G HA2 0.470 4.430 3.960 0.000 0.000 0.226 56 G HA3 0.470 4.430 3.960 0.000 0.000 0.226 56 G C 1.484 176.449 174.900 0.107 0.000 1.354 56 G CA 1.386 46.534 45.100 0.081 0.000 0.873 56 G HN 3.222 nan 8.290 nan 0.000 0.562 57 G N -1.961 106.922 108.800 0.138 0.000 2.722 57 G HA2 0.265 4.225 3.960 0.000 0.000 0.686 57 G HA3 0.265 4.225 3.960 0.000 0.000 0.686 57 G C -0.040 174.959 174.900 0.165 0.000 1.282 57 G CA 0.806 46.023 45.100 0.194 0.000 0.817 57 G HN 2.302 nan 8.290 nan 0.000 0.605 58 H N 0.843 119.979 119.070 0.110 0.000 3.119 58 H HA 0.196 4.752 4.556 0.000 0.000 0.334 58 H C 1.285 176.647 175.328 0.057 0.000 1.042 58 H CA 1.407 57.487 56.048 0.054 0.000 1.354 58 H CB 0.528 30.311 29.762 0.034 0.000 1.285 58 H HN 0.742 nan 8.280 nan 0.000 0.601 59 K N 3.323 123.664 120.400 -0.098 0.000 2.258 59 K HA 0.199 4.519 4.320 0.000 0.000 0.264 59 K C -0.437 176.297 176.600 0.222 0.000 1.007 59 K CA -0.165 56.148 56.287 0.043 0.000 0.941 59 K CB 0.560 33.025 32.500 -0.057 0.000 0.966 59 K HN 0.648 nan 8.250 nan 0.000 0.480 60 R N 2.481 123.071 120.500 0.149 0.000 2.744 60 R HA 0.411 4.751 4.340 0.000 0.000 0.279 60 R C -1.377 174.999 176.300 0.127 0.000 0.977 60 R CA -0.988 55.204 56.100 0.154 0.000 0.906 60 R CB 1.184 31.569 30.300 0.142 0.000 1.197 60 R HN 0.357 nan 8.270 nan 0.000 0.463 61 L N 2.756 124.051 121.223 0.120 0.000 2.317 61 L HA 0.364 4.704 4.340 0.000 0.000 0.281 61 L C -0.840 176.117 176.870 0.146 0.000 1.024 61 L CA -0.553 54.357 54.840 0.116 0.000 0.810 61 L CB 1.201 43.310 42.059 0.082 0.000 1.240 61 L HN 0.635 nan 8.230 nan 0.000 0.427 62 Y N 3.536 123.854 120.300 0.030 0.000 2.316 62 Y HA 0.387 4.937 4.550 0.000 0.000 0.331 62 Y C -0.019 175.894 175.900 0.022 0.000 1.083 62 Y CA -0.641 57.472 58.100 0.020 0.000 1.206 62 Y CB 0.678 39.156 38.460 0.029 0.000 1.195 62 Y HN 0.521 nan 8.280 nan 0.000 0.497 63 R N 6.175 126.241 120.500 -0.724 0.000 2.229 63 R HA 0.370 4.710 4.340 0.000 0.000 0.328 63 R C -1.097 174.626 176.300 -0.962 0.000 1.009 63 R CA -0.392 55.341 56.100 -0.612 0.000 0.864 63 R CB 0.574 30.537 30.300 -0.562 0.000 1.085 63 R HN 0.684 nan 8.270 nan 0.000 0.453 64 I N 4.234 124.532 120.570 -0.453 0.000 2.496 64 I HA 0.159 4.329 4.170 0.000 0.000 0.285 64 I C 0.128 176.172 176.117 -0.122 0.000 1.080 64 I CA 0.078 61.222 61.300 -0.261 0.000 1.404 64 I CB 0.450 38.445 38.000 -0.008 0.000 1.403 64 I HN 0.254 nan 8.210 nan 0.000 0.539 65 I N 4.613 125.103 120.570 -0.133 0.000 2.603 65 I HA 0.233 4.403 4.170 0.000 0.000 0.300 65 I C -0.255 175.641 176.117 -0.368 0.000 1.017 65 I CA -0.621 60.502 61.300 -0.295 0.000 1.098 65 I CB 1.680 39.377 38.000 -0.505 0.000 1.279 65 I HN 0.485 nan 8.210 nan 0.000 0.437 66 D N 4.459 124.620 120.400 -0.399 0.000 2.365 66 D HA 0.241 4.881 4.640 0.000 0.000 0.237 66 D C -0.006 176.026 176.300 -0.446 0.000 1.190 66 D CA 0.209 54.017 54.000 -0.319 0.000 0.867 66 D CB 0.211 40.903 40.800 -0.179 0.000 1.050 66 D HN 0.307 nan 8.370 nan 0.000 0.491 67 F N 2.148 122.048 119.950 -0.083 0.000 2.661 67 F HA 0.186 4.713 4.527 0.000 0.000 0.306 67 F C 1.764 177.466 175.800 -0.163 0.000 1.094 67 F CA -0.246 57.718 58.000 -0.060 0.000 1.254 67 F CB 0.663 39.660 39.000 -0.006 0.000 1.040 67 F HN 0.302 nan 8.300 nan 0.000 0.562 68 K N -0.172 120.053 120.400 -0.292 0.000 2.344 68 K HA 0.225 4.545 4.320 0.000 0.000 0.200 68 K C 1.033 177.093 176.600 -0.899 0.000 1.132 68 K CA -0.277 55.444 56.287 -0.943 0.000 0.935 68 K CB 0.082 31.669 32.500 -1.522 0.000 1.089 68 K HN -0.147 nan 8.250 nan 0.000 0.496 69 R N 0.604 120.754 120.500 -0.584 0.000 3.484 69 R HA -0.194 4.146 4.340 0.000 0.000 0.260 69 R C -0.608 175.541 176.300 -0.252 0.000 1.053 69 R CA 1.308 57.241 56.100 -0.280 0.000 0.703 69 R CB -1.516 28.757 30.300 -0.046 0.000 1.089 69 R HN 0.761 nan 8.270 nan 0.000 0.459 70 W N -2.621 118.526 121.300 -0.255 0.000 2.055 70 W HA 0.428 5.088 4.660 0.000 0.000 0.293 70 W C 0.383 176.776 176.519 -0.208 0.000 0.886 70 W CA -0.126 56.989 57.345 -0.382 0.000 1.384 70 W CB 0.036 29.060 29.460 -0.726 0.000 1.068 70 W HN -0.131 nan 8.180 nan 0.000 0.513 71 D N 2.109 122.340 120.400 -0.282 0.000 2.092 71 D HA -0.145 4.495 4.640 0.000 0.000 0.193 71 D C 1.081 177.340 176.300 -0.067 0.000 0.994 71 D CA 1.439 55.369 54.000 -0.117 0.000 0.828 71 D CB -0.173 40.476 40.800 -0.251 0.000 0.963 71 D HN 0.017 nan 8.370 nan 0.000 0.450 72 K N 1.862 122.184 120.400 -0.130 0.000 3.165 72 K HA 0.181 4.501 4.320 0.000 0.000 0.259 72 K C -0.411 176.229 176.600 0.066 0.000 1.282 72 K CA -0.270 55.956 56.287 -0.101 0.000 1.259 72 K CB -0.120 32.166 32.500 -0.357 0.000 1.546 72 K HN 0.032 nan 8.250 nan 0.000 0.384 73 V N -0.653 119.311 119.914 0.083 0.000 2.599 73 V HA 0.150 4.270 4.120 0.000 0.000 0.300 73 V C 1.706 177.875 176.094 0.125 0.000 1.034 73 V CA 0.469 62.847 62.300 0.130 0.000 1.115 73 V CB 0.066 31.964 31.823 0.126 0.000 0.934 73 V HN 0.809 nan 8.190 nan 0.000 0.485 74 G N 3.612 112.499 108.800 0.144 0.000 2.353 74 G HA2 -0.305 3.655 3.960 0.000 0.000 0.258 74 G HA3 -0.305 3.655 3.960 0.000 0.000 0.258 74 G C 0.212 175.186 174.900 0.124 0.000 1.013 74 G CA 0.464 45.637 45.100 0.121 0.000 0.622 74 G HN 0.807 nan 8.290 nan 0.000 0.535 75 I N 3.056 123.716 120.570 0.149 0.000 2.505 75 I HA 0.224 4.394 4.170 0.000 0.000 0.287 75 I C -1.642 174.628 176.117 0.255 0.000 1.104 75 I CA -1.685 59.729 61.300 0.190 0.000 1.387 75 I CB 0.751 38.864 38.000 0.188 0.000 1.404 75 I HN -0.010 nan 8.210 nan 0.000 0.528 76 P HA 0.445 nan 4.420 nan 0.000 0.279 76 P C -0.964 176.276 177.300 -0.100 0.000 1.282 76 P CA -0.387 62.734 63.100 0.035 0.000 0.788 76 P CB 0.895 32.609 31.700 0.023 0.000 1.139 77 A N -0.475 122.181 122.820 -0.274 0.000 2.605 77 A HA 0.534 4.854 4.320 0.000 0.000 0.294 77 A C -1.369 176.082 177.584 -0.222 0.000 1.062 77 A CA -0.563 51.249 52.037 -0.375 0.000 0.682 77 A CB 1.224 19.622 19.000 -1.003 0.000 1.278 77 A HN 0.345 nan 8.150 nan 0.000 0.410 78 K N 1.117 121.438 120.400 -0.131 0.000 2.130 78 K HA 0.552 4.872 4.320 0.000 0.000 0.268 78 K C -0.959 175.571 176.600 -0.117 0.000 0.983 78 K CA -0.375 55.864 56.287 -0.080 0.000 0.893 78 K CB 1.573 34.066 32.500 -0.012 0.000 1.066 78 K HN 0.488 nan 8.250 nan 0.000 0.450 79 V N 4.667 124.521 119.914 -0.099 0.000 2.338 79 V HA 0.056 4.176 4.120 0.000 0.000 0.255 79 V C 1.184 177.209 176.094 -0.116 0.000 1.082 79 V CA 0.177 62.410 62.300 -0.112 0.000 0.951 79 V CB 0.325 32.106 31.823 -0.069 0.000 1.102 79 V HN 0.916 nan 8.190 nan 0.000 0.489 80 A N 4.478 127.168 122.820 -0.217 0.000 2.016 80 A HA 0.629 4.949 4.320 0.000 0.000 0.217 80 A C 1.069 178.580 177.584 -0.122 0.000 1.162 80 A CA 1.061 52.963 52.037 -0.225 0.000 0.662 80 A CB 0.135 18.744 19.000 -0.651 0.000 0.812 80 A HN 1.228 nan 8.150 nan 0.000 0.450 81 A N -0.879 121.880 122.820 -0.102 0.000 2.590 81 A HA 0.535 4.855 4.320 0.000 0.000 0.296 81 A C -1.366 176.216 177.584 -0.002 0.000 1.050 81 A CA -0.570 51.447 52.037 -0.033 0.000 0.697 81 A CB 0.528 19.518 19.000 -0.016 0.000 1.277 81 A HN 0.131 nan 8.150 nan 0.000 0.411 82 I N 1.949 122.528 120.570 0.015 0.000 2.312 82 I HA 0.411 4.581 4.170 0.000 0.000 0.290 82 I C 0.319 176.460 176.117 0.039 0.000 1.008 82 I CA 0.046 61.361 61.300 0.025 0.000 1.226 82 I CB 0.675 38.692 38.000 0.027 0.000 1.371 82 I HN 0.744 nan 8.210 nan 0.000 0.468 83 E N 4.202 124.418 120.200 0.026 0.000 2.235 83 E HA 0.285 4.635 4.350 0.000 0.000 0.265 83 E C -1.279 175.326 176.600 0.009 0.000 0.940 83 E CA -0.889 55.527 56.400 0.028 0.000 0.819 83 E CB 2.456 32.167 29.700 0.018 0.000 1.206 83 E HN 0.400 nan 8.360 nan 0.000 0.409 84 Y N 1.792 122.046 120.300 -0.078 0.000 2.436 84 Y HA 0.116 4.666 4.550 0.000 0.000 0.336 84 Y C -0.630 175.196 175.900 -0.123 0.000 1.049 84 Y CA -0.027 58.024 58.100 -0.082 0.000 1.294 84 Y CB 0.530 38.921 38.460 -0.115 0.000 1.179 84 Y HN 0.342 nan 8.280 nan 0.000 0.520 85 D N 8.383 128.364 120.400 -0.698 0.000 2.256 85 D HA 0.308 4.948 4.640 0.000 0.000 0.240 85 D C -2.026 173.784 176.300 -0.818 0.000 1.062 85 D CA -2.468 51.181 54.000 -0.584 0.000 0.832 85 D CB 2.050 42.609 40.800 -0.401 0.000 1.135 85 D HN 0.355 nan 8.370 nan 0.000 0.484 86 P HA 0.051 nan 4.420 nan 0.000 0.251 86 P C -0.334 176.904 177.300 -0.105 0.000 1.223 86 P CA 0.389 63.334 63.100 -0.259 0.000 0.796 86 P CB 0.165 31.892 31.700 0.044 0.000 1.068 87 N N 0.245 118.885 118.700 -0.100 0.000 2.365 87 N HA 0.164 4.904 4.740 0.000 0.000 0.257 87 N C 0.101 175.607 175.510 -0.005 0.000 1.287 87 N CA -0.586 52.466 53.050 0.003 0.000 0.882 87 N CB 0.529 39.076 38.487 0.099 0.000 1.250 87 N HN 0.138 nan 8.380 nan 0.000 0.507 88 R N -0.982 119.465 120.500 -0.089 0.000 2.710 88 R HA 0.344 4.684 4.340 0.000 0.000 0.270 88 R C 0.210 176.415 176.300 -0.158 0.000 1.021 88 R CA -0.698 55.358 56.100 -0.075 0.000 0.889 88 R CB 0.677 30.955 30.300 -0.036 0.000 1.243 88 R HN -0.043 nan 8.270 nan 0.000 0.464 89 S N 0.258 115.861 115.700 -0.161 0.000 2.402 89 S HA -0.014 4.456 4.470 0.000 0.000 0.229 89 S C 1.210 175.622 174.600 -0.314 0.000 1.021 89 S CA 0.440 58.423 58.200 -0.361 0.000 0.974 89 S CB -0.249 62.776 63.200 -0.291 0.000 0.800 89 S HN 0.747 nan 8.310 nan 0.000 0.484 90 A N 2.412 125.125 122.820 -0.179 0.000 2.346 90 A HA 0.584 4.904 4.320 0.000 0.000 0.252 90 A C 0.531 178.023 177.584 -0.153 0.000 1.089 90 A CA -0.512 51.441 52.037 -0.139 0.000 0.797 90 A CB 0.311 19.255 19.000 -0.093 0.000 1.047 90 A HN 0.305 nan 8.150 nan 0.000 0.494 91 R N -0.504 119.930 120.500 -0.111 0.000 2.674 91 R HA 0.624 4.964 4.340 0.000 0.000 0.266 91 R C -0.146 176.086 176.300 -0.114 0.000 1.016 91 R CA -0.569 55.469 56.100 -0.104 0.000 1.062 91 R CB 0.621 30.904 30.300 -0.028 0.000 1.142 91 R HN 0.791 nan 8.270 nan 0.000 0.517 92 I N -2.288 118.199 120.570 -0.139 0.000 2.797 92 I HA 0.771 4.941 4.170 0.000 0.000 0.307 92 I C -0.510 175.576 176.117 -0.052 0.000 1.033 92 I CA -1.317 59.894 61.300 -0.147 0.000 1.071 92 I CB 2.364 40.160 38.000 -0.339 0.000 1.255 92 I HN 0.438 nan 8.210 nan 0.000 0.445 93 A N 5.554 128.380 122.820 0.010 0.000 2.285 93 A HA 0.499 4.819 4.320 0.000 0.000 0.310 93 A C -0.569 177.103 177.584 0.146 0.000 1.266 93 A CA -0.564 51.502 52.037 0.049 0.000 0.832 93 A CB 0.941 19.944 19.000 0.006 0.000 1.163 93 A HN 0.810 nan 8.150 nan 0.000 0.499 94 L N 5.151 126.469 121.223 0.159 0.000 2.385 94 L HA 0.434 4.774 4.340 0.000 0.000 0.281 94 L C -1.315 175.431 176.870 -0.207 0.000 1.106 94 L CA -0.331 54.489 54.840 -0.033 0.000 0.856 94 L CB 0.220 42.221 42.059 -0.097 0.000 1.186 94 L HN 0.647 nan 8.230 nan 0.000 0.453 95 L N 2.856 123.953 121.223 -0.210 0.000 2.346 95 L HA 0.520 4.860 4.340 0.000 0.000 0.276 95 L C -0.500 176.237 176.870 -0.221 0.000 1.006 95 L CA -0.724 53.962 54.840 -0.257 0.000 0.817 95 L CB 1.221 43.151 42.059 -0.215 0.000 1.272 95 L HN 0.401 nan 8.230 nan 0.000 0.421 96 H N 1.909 120.921 119.070 -0.097 0.000 2.604 96 H HA 0.414 4.970 4.556 0.000 0.000 0.306 96 H C -1.009 174.277 175.328 -0.070 0.000 1.075 96 H CA -0.321 55.701 56.048 -0.043 0.000 1.357 96 H CB 0.734 30.477 29.762 -0.032 0.000 1.426 96 H HN 0.548 nan 8.280 nan 0.000 0.470 97 Y N 1.575 121.925 120.300 0.082 0.000 2.301 97 Y HA -0.069 4.481 4.550 0.000 0.000 0.328 97 Y C 1.718 177.635 175.900 0.029 0.000 1.242 97 Y CA -0.222 57.899 58.100 0.035 0.000 1.323 97 Y CB 0.939 39.403 38.460 0.007 0.000 1.266 97 Y HN 0.559 nan 8.280 nan 0.000 0.527 98 V N -1.083 118.930 119.914 0.165 0.000 2.380 98 V HA -0.290 3.830 4.120 0.000 0.000 0.251 98 V C 1.690 177.836 176.094 0.086 0.000 1.063 98 V CA 2.318 64.676 62.300 0.097 0.000 1.055 98 V CB -0.316 31.554 31.823 0.080 0.000 0.657 98 V HN 0.848 nan 8.190 nan 0.000 0.455 99 D N 1.451 121.920 120.400 0.115 0.000 2.218 99 D HA -0.147 4.493 4.640 0.000 0.000 0.194 99 D C 1.878 178.199 176.300 0.034 0.000 1.007 99 D CA 2.603 56.638 54.000 0.059 0.000 0.879 99 D CB -0.629 40.192 40.800 0.034 0.000 0.918 99 D HN 0.987 nan 8.370 nan 0.000 0.449 100 G N 0.610 109.442 108.800 0.054 0.000 2.157 100 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 100 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 100 G C 0.164 175.071 174.900 0.012 0.000 0.982 100 G CA 0.541 45.646 45.100 0.008 0.000 0.650 100 G HN 0.478 nan 8.290 nan 0.000 0.527 101 E N 1.435 121.663 120.200 0.046 0.000 2.289 101 E HA 0.567 4.917 4.350 0.000 0.000 0.278 101 E C 0.460 177.139 176.600 0.132 0.000 1.032 101 E CA -0.449 55.957 56.400 0.011 0.000 0.854 101 E CB 0.350 29.973 29.700 -0.128 0.000 1.046 101 E HN 0.479 nan 8.360 nan 0.000 0.409 102 K N 5.250 125.696 120.400 0.077 0.000 2.270 102 K HA 0.641 4.961 4.320 0.000 0.000 0.255 102 K C -0.256 176.342 176.600 -0.004 0.000 0.936 102 K CA -1.024 55.335 56.287 0.119 0.000 0.809 102 K CB 2.043 34.633 32.500 0.151 0.000 1.131 102 K HN 0.469 nan 8.250 nan 0.000 0.427 103 R N 1.327 121.831 120.500 0.007 0.000 2.947 103 R HA 0.433 4.773 4.340 0.000 0.000 0.253 103 R C -1.059 175.147 176.300 -0.156 0.000 1.208 103 R CA -1.032 55.015 56.100 -0.088 0.000 1.012 103 R CB 0.379 30.684 30.300 0.008 0.000 1.267 103 R HN 0.441 nan 8.270 nan 0.000 0.473 104 Y N -0.089 120.159 120.300 -0.087 0.000 2.468 104 Y HA 0.596 5.146 4.550 0.000 0.000 0.342 104 Y C 0.145 175.942 175.900 -0.173 0.000 1.021 104 Y CA -1.190 56.831 58.100 -0.133 0.000 1.079 104 Y CB 1.764 40.121 38.460 -0.172 0.000 1.226 104 Y HN 0.337 nan 8.280 nan 0.000 0.460 105 I N 2.993 123.587 120.570 0.039 0.000 2.894 105 I HA 0.324 4.494 4.170 0.000 0.000 0.302 105 I C -1.161 174.916 176.117 -0.066 0.000 1.188 105 I CA -1.182 60.077 61.300 -0.069 0.000 1.014 105 I CB 2.102 40.092 38.000 -0.017 0.000 1.242 105 I HN 0.404 nan 8.210 nan 0.000 0.430 106 I N 4.925 125.456 120.570 -0.065 0.000 2.680 106 I HA 0.062 4.232 4.170 0.000 0.000 0.286 106 I C 1.053 177.164 176.117 -0.009 0.000 1.144 106 I CA 0.334 61.615 61.300 -0.032 0.000 1.370 106 I CB -0.267 37.750 38.000 0.029 0.000 1.420 106 I HN 0.490 nan 8.210 nan 0.000 0.540 107 A N 9.152 131.952 122.820 -0.033 0.000 2.526 107 A HA 0.358 4.678 4.320 0.000 0.000 0.267 107 A C -2.125 175.441 177.584 -0.029 0.000 1.095 107 A CA -0.712 51.318 52.037 -0.012 0.000 0.775 107 A CB -0.931 18.059 19.000 -0.017 0.000 1.036 107 A HN 0.464 nan 8.150 nan 0.000 0.510 108 P HA 0.187 nan 4.420 nan 0.000 0.279 108 P C -0.398 176.920 177.300 0.030 0.000 1.276 108 P CA -0.731 62.379 63.100 0.017 0.000 0.801 108 P CB 0.592 32.467 31.700 0.290 0.000 1.127 109 D N -0.541 119.879 120.400 0.032 0.000 2.389 109 D HA 0.274 4.914 4.640 0.000 0.000 0.247 109 D C 1.315 177.641 176.300 0.043 0.000 1.128 109 D CA 1.447 55.465 54.000 0.030 0.000 0.884 109 D CB 0.463 41.281 40.800 0.030 0.000 1.194 109 D HN 0.662 nan 8.370 nan 0.000 0.441 110 G N 3.553 112.372 108.800 0.032 0.000 2.313 110 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 110 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 110 G C 0.512 175.428 174.900 0.027 0.000 1.023 110 G CA -0.137 44.981 45.100 0.030 0.000 0.626 110 G HN 0.536 nan 8.290 nan 0.000 0.503 111 L N 1.786 123.028 121.223 0.031 0.000 2.706 111 L HA 0.192 4.532 4.340 0.000 0.000 0.282 111 L C 0.451 177.330 176.870 0.014 0.000 1.219 111 L CA 1.428 56.282 54.840 0.023 0.000 0.935 111 L CB 0.301 42.376 42.059 0.026 0.000 1.204 111 L HN 0.585 nan 8.230 nan 0.000 0.491 112 Q N 2.387 122.192 119.800 0.008 0.000 2.282 112 Q HA 0.352 4.692 4.340 0.000 0.000 0.260 112 Q C -0.486 175.512 176.000 -0.003 0.000 0.964 112 Q CA -0.612 55.194 55.803 0.005 0.000 0.880 112 Q CB 2.345 31.087 28.738 0.006 0.000 1.286 112 Q HN 0.483 nan 8.270 nan 0.000 0.445 113 V N 3.086 122.999 119.914 -0.003 0.000 2.509 113 V HA 0.212 4.332 4.120 0.000 0.000 0.297 113 V C 1.135 177.223 176.094 -0.010 0.000 1.014 113 V CA 2.023 64.316 62.300 -0.012 0.000 1.127 113 V CB -0.064 31.755 31.823 -0.007 0.000 0.925 113 V HN 1.099 nan 8.190 nan 0.000 0.480 114 G N 3.449 112.239 108.800 -0.017 0.000 2.906 114 G HA2 -0.143 3.817 3.960 0.000 0.000 0.196 114 G HA3 -0.143 3.817 3.960 0.000 0.000 0.196 114 G C 0.091 174.980 174.900 -0.017 0.000 2.215 114 G CA -0.253 44.841 45.100 -0.011 0.000 1.518 114 G HN 0.588 nan 8.290 nan 0.000 0.495 115 Q N 1.550 121.341 119.800 -0.015 0.000 3.237 115 Q HA 0.042 4.382 4.340 0.000 0.000 0.397 115 Q C 0.476 176.458 176.000 -0.030 0.000 1.085 115 Q CA 0.918 56.711 55.803 -0.016 0.000 1.207 115 Q CB 0.305 29.036 28.738 -0.012 0.000 1.109 115 Q HN 0.602 nan 8.270 nan 0.000 0.476 116 Q N 1.386 121.172 119.800 -0.024 0.000 2.454 116 Q HA 0.452 4.792 4.340 0.000 0.000 0.247 116 Q C -0.979 174.996 176.000 -0.041 0.000 1.028 116 Q CA -0.034 55.748 55.803 -0.035 0.000 0.910 116 Q CB 1.322 30.050 28.738 -0.018 0.000 1.276 116 Q HN 0.468 nan 8.270 nan 0.000 0.489 117 V N 2.853 122.727 119.914 -0.066 0.000 3.225 117 V HA 0.825 4.945 4.120 0.000 0.000 0.293 117 V C -1.991 174.067 176.094 -0.061 0.000 1.405 117 V CA -0.438 61.829 62.300 -0.054 0.000 1.038 117 V CB 2.263 34.051 31.823 -0.057 0.000 1.123 117 V HN 0.649 nan 8.190 nan 0.000 0.447 118 V N 3.732 123.647 119.914 0.001 0.000 3.167 118 V HA 0.938 5.058 4.120 0.000 0.000 0.293 118 V C -0.155 176.009 176.094 0.117 0.000 1.379 118 V CA 0.185 62.517 62.300 0.055 0.000 1.019 118 V CB 2.152 34.015 31.823 0.067 0.000 1.115 118 V HN 1.857 nan 8.190 nan 0.000 0.442 119 A N 2.597 125.525 122.820 0.179 0.000 2.269 119 A HA 1.061 5.381 4.320 0.000 0.000 0.327 119 A C 0.359 178.111 177.584 0.280 0.000 1.112 119 A CA 0.048 52.239 52.037 0.255 0.000 0.865 119 A CB 1.274 20.436 19.000 0.270 0.000 1.227 119 A HN 2.710 nan 8.150 nan 0.000 0.498 120 G N -1.028 108.028 108.800 0.427 0.000 2.539 120 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 120 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 120 G C -2.481 172.536 174.900 0.194 0.000 1.258 120 G CA -0.169 45.137 45.100 0.342 0.000 0.846 120 G HN 0.469 nan 8.290 nan 0.000 0.647 121 P HA -0.002 nan 4.420 nan 0.000 0.217 121 P C 1.656 179.177 177.300 0.369 0.000 1.150 121 P CA 1.737 64.940 63.100 0.171 0.000 0.832 121 P CB 0.006 31.755 31.700 0.082 0.000 0.787 122 D N 0.871 121.407 120.400 0.226 0.000 2.092 122 D HA -0.150 4.490 4.640 0.000 0.000 0.193 122 D C 0.942 177.316 176.300 0.123 0.000 0.994 122 D CA 0.866 54.958 54.000 0.154 0.000 0.828 122 D CB -1.442 39.427 40.800 0.116 0.000 0.963 122 D HN 0.092 nan 8.370 nan 0.000 0.450 123 A N 2.291 125.186 122.820 0.124 0.000 2.644 123 A HA 0.120 4.440 4.320 0.000 0.000 0.230 123 A C -1.921 175.704 177.584 0.069 0.000 1.080 123 A CA -0.204 51.889 52.037 0.093 0.000 0.773 123 A CB -0.731 18.330 19.000 0.103 0.000 1.007 123 A HN 0.292 nan 8.150 nan 0.000 0.512 124 P HA 0.171 nan 4.420 nan 0.000 0.276 124 P C -0.252 177.066 177.300 0.031 0.000 1.230 124 P CA -0.316 62.804 63.100 0.033 0.000 0.776 124 P CB 0.459 32.175 31.700 0.026 0.000 0.888 125 I N 1.764 122.347 120.570 0.022 0.000 3.205 125 I HA 0.013 4.183 4.170 0.000 0.000 0.283 125 I C 1.327 177.453 176.117 0.016 0.000 1.157 125 I CA 0.554 61.865 61.300 0.018 0.000 1.675 125 I CB -1.647 36.359 38.000 0.011 0.000 1.241 125 I HN 0.351 nan 8.210 nan 0.000 0.669 126 Q N 0.808 120.619 119.800 0.018 0.000 2.227 126 Q HA 0.327 4.667 4.340 0.000 0.000 0.245 126 Q C -0.354 175.658 176.000 0.019 0.000 0.926 126 Q CA -0.708 55.105 55.803 0.017 0.000 0.895 126 Q CB 1.954 30.702 28.738 0.016 0.000 1.230 126 Q HN 0.086 nan 8.270 nan 0.000 0.450 127 V N 2.882 122.810 119.914 0.023 0.000 2.644 127 V HA 0.153 4.273 4.120 0.000 0.000 0.305 127 V C 1.405 177.519 176.094 0.033 0.000 1.053 127 V CA 1.566 63.885 62.300 0.033 0.000 1.186 127 V CB -0.114 31.733 31.823 0.041 0.000 0.895 127 V HN 1.135 nan 8.190 nan 0.000 0.490 128 G N 3.964 112.786 108.800 0.038 0.000 2.611 128 G HA2 -0.220 3.740 3.960 0.000 0.000 0.208 128 G HA3 -0.220 3.740 3.960 0.000 0.000 0.208 128 G C 0.257 175.171 174.900 0.022 0.000 1.201 128 G CA -0.038 45.085 45.100 0.039 0.000 0.739 128 G HN 0.630 nan 8.290 nan 0.000 0.528 129 N N 2.034 120.747 118.700 0.022 0.000 2.416 129 N HA 0.534 5.274 4.740 0.000 0.000 0.246 129 N C 0.219 175.753 175.510 0.041 0.000 1.260 129 N CA 1.012 54.086 53.050 0.039 0.000 0.897 129 N CB 1.224 39.737 38.487 0.044 0.000 1.110 129 N HN 1.148 nan 8.380 nan 0.000 0.439 130 A N 0.815 123.692 122.820 0.095 0.000 2.401 130 A HA 0.848 5.168 4.320 0.000 0.000 0.310 130 A C -0.666 177.019 177.584 0.168 0.000 1.075 130 A CA -0.638 51.476 52.037 0.127 0.000 0.746 130 A CB 0.993 20.116 19.000 0.206 0.000 1.277 130 A HN 0.668 nan 8.150 nan 0.000 0.425 131 L N -2.218 118.959 121.223 -0.077 0.000 3.020 131 L HA 0.683 5.023 4.340 0.000 0.000 0.273 131 L C -3.184 173.096 176.870 -0.982 0.000 1.018 131 L CA -2.065 52.399 54.840 -0.625 0.000 0.950 131 L CB 0.921 42.860 42.059 -0.200 0.000 1.510 131 L HN 0.351 nan 8.230 nan 0.000 0.404 132 P HA 0.189 nan 4.420 nan 0.000 0.271 132 P C 0.412 177.529 177.300 -0.305 0.000 1.238 132 P CA -0.174 62.461 63.100 -0.775 0.000 0.794 132 P CB 0.554 31.767 31.700 -0.810 0.000 0.959 133 L N 0.716 121.847 121.223 -0.153 0.000 2.168 133 L HA -0.008 4.332 4.340 0.000 0.000 0.203 133 L C 2.298 179.196 176.870 0.048 0.000 1.078 133 L CA 0.914 55.738 54.840 -0.026 0.000 0.780 133 L CB -0.572 41.493 42.059 0.009 0.000 0.939 133 L HN 0.385 nan 8.230 nan 0.000 0.451 134 R N -0.852 119.681 120.500 0.055 0.000 2.417 134 R HA -0.159 4.181 4.340 0.000 0.000 0.220 134 R C 1.126 177.666 176.300 0.400 0.000 1.128 134 R CA 1.327 57.533 56.100 0.176 0.000 1.048 134 R CB -0.405 29.995 30.300 0.167 0.000 0.835 134 R HN 0.199 nan 8.270 nan 0.000 0.483 135 F N 0.058 119.954 119.950 -0.091 0.000 2.752 135 F HA 0.392 4.919 4.527 0.000 0.000 0.310 135 F C 0.465 176.224 175.800 -0.068 0.000 1.097 135 F CA -1.448 56.503 58.000 -0.082 0.000 1.238 135 F CB 0.424 39.358 39.000 -0.111 0.000 1.061 135 F HN -0.162 nan 8.300 nan 0.000 0.591 136 I N 2.011 122.646 120.570 0.109 0.000 2.396 136 I HA 0.260 4.430 4.170 0.000 0.000 0.292 136 I C -2.171 173.958 176.117 0.020 0.000 0.999 136 I CA -2.031 59.295 61.300 0.044 0.000 1.310 136 I CB 0.427 38.442 38.000 0.026 0.000 1.404 136 I HN -0.208 nan 8.210 nan 0.000 0.496 137 P HA 0.003 nan 4.420 nan 0.000 0.261 137 P C -0.236 177.066 177.300 0.003 0.000 1.203 137 P CA -0.129 62.967 63.100 -0.006 0.000 0.767 137 P CB 0.287 31.981 31.700 -0.010 0.000 0.785 138 V N 3.578 123.494 119.914 0.003 0.000 2.975 138 V HA 0.150 4.270 4.120 0.000 0.000 0.300 138 V C 1.448 177.548 176.094 0.009 0.000 1.186 138 V CA 1.728 64.034 62.300 0.009 0.000 1.311 138 V CB -0.359 31.468 31.823 0.007 0.000 0.917 138 V HN 0.985 nan 8.190 nan 0.000 0.512 139 G N 3.250 112.059 108.800 0.014 0.000 2.258 139 G HA2 -0.240 3.720 3.960 0.000 0.000 0.233 139 G HA3 -0.240 3.720 3.960 0.000 0.000 0.233 139 G C 0.408 175.319 174.900 0.018 0.000 1.006 139 G CA 0.232 45.341 45.100 0.015 0.000 0.620 139 G HN 1.374 nan 8.290 nan 0.000 0.511 140 T N 1.559 116.124 114.554 0.018 0.000 2.928 140 T HA 0.403 4.753 4.350 0.000 0.000 0.305 140 T C 0.635 175.353 174.700 0.029 0.000 1.035 140 T CA 0.588 62.700 62.100 0.021 0.000 1.145 140 T CB 1.962 70.840 68.868 0.017 0.000 0.963 140 T HN 1.373 nan 8.240 nan 0.000 0.545 141 V N 4.988 124.923 119.914 0.035 0.000 2.498 141 V HA 0.746 4.866 4.120 0.000 0.000 0.279 141 V C -0.144 175.980 176.094 0.052 0.000 1.048 141 V CA -0.235 62.094 62.300 0.048 0.000 0.967 141 V CB 1.108 32.964 31.823 0.055 0.000 0.988 141 V HN 0.678 nan 8.190 nan 0.000 0.473 142 V N 6.610 126.559 119.914 0.058 0.000 3.130 142 V HA 0.764 4.884 4.120 0.000 0.000 0.310 142 V C -0.677 175.475 176.094 0.096 0.000 1.158 142 V CA 0.023 62.341 62.300 0.030 0.000 1.029 142 V CB 2.326 34.152 31.823 0.005 0.000 1.057 142 V HN 1.298 nan 8.190 nan 0.000 0.436 143 H N 2.208 121.321 119.070 0.073 0.000 3.048 143 H HA 0.698 5.254 4.556 0.000 0.000 0.296 143 H C 0.192 175.584 175.328 0.107 0.000 1.508 143 H CA -0.437 55.659 56.048 0.081 0.000 1.250 143 H CB 1.611 31.418 29.762 0.074 0.000 1.896 143 H HN 1.859 nan 8.280 nan 0.000 0.604 144 A N 0.705 123.821 122.820 0.494 0.000 2.261 144 A HA -0.112 4.208 4.320 0.000 0.000 0.282 144 A C -0.093 177.639 177.584 0.247 0.000 1.403 144 A CA 0.908 53.187 52.037 0.403 0.000 0.753 144 A CB -2.458 16.896 19.000 0.589 0.000 1.125 144 A HN 0.476 nan 8.150 nan 0.000 0.358 145 V N 0.884 120.909 119.914 0.184 0.000 2.997 145 V HA 0.414 4.534 4.120 0.000 0.000 0.311 145 V C 0.984 177.178 176.094 0.167 0.000 1.066 145 V CA -0.379 62.016 62.300 0.159 0.000 1.039 145 V CB 1.586 33.483 31.823 0.125 0.000 1.081 145 V HN 0.788 nan 8.190 nan 0.000 0.467 146 E N 0.088 120.403 120.200 0.192 0.000 2.790 146 E HA 0.417 4.767 4.350 0.000 0.000 0.256 146 E C -0.086 176.600 176.600 0.143 0.000 1.246 146 E CA -0.536 55.977 56.400 0.188 0.000 1.041 146 E CB 0.961 30.814 29.700 0.255 0.000 1.272 146 E HN 0.431 nan 8.360 nan 0.000 0.603 147 L N -0.540 120.759 121.223 0.125 0.000 2.598 147 L HA 0.219 4.559 4.340 0.000 0.000 0.205 147 L C -0.552 176.380 176.870 0.103 0.000 1.054 147 L CA 0.766 55.664 54.840 0.097 0.000 0.934 147 L CB 0.412 42.501 42.059 0.049 0.000 1.704 147 L HN 0.400 nan 8.230 nan 0.000 0.491 148 E N 1.716 121.961 120.200 0.074 0.000 2.212 148 E HA 0.404 4.754 4.350 0.000 0.000 0.270 148 E C -2.480 174.155 176.600 0.059 0.000 0.956 148 E CA -2.105 54.325 56.400 0.050 0.000 0.825 148 E CB 1.346 31.044 29.700 -0.003 0.000 1.167 148 E HN 0.026 nan 8.360 nan 0.000 0.400 149 P HA 0.073 nan 4.420 nan 0.000 0.277 149 P C -0.373 176.867 177.300 -0.101 0.000 1.240 149 P CA -0.328 62.762 63.100 -0.016 0.000 0.798 149 P CB 0.643 32.306 31.700 -0.062 0.000 0.979 150 K N 0.341 120.572 120.400 -0.282 0.000 3.129 150 K HA -0.177 4.143 4.320 0.000 0.000 0.273 150 K C 0.364 177.078 176.600 0.190 0.000 1.123 150 K CA 0.860 56.855 56.287 -0.486 0.000 0.800 150 K CB -1.983 30.289 32.500 -0.380 0.000 1.238 150 K HN 0.635 nan 8.250 nan 0.000 0.492 151 K N -0.395 120.214 120.400 0.348 0.000 2.520 151 K HA 0.172 4.492 4.320 0.000 0.000 0.206 151 K C 0.346 177.105 176.600 0.265 0.000 1.122 151 K CA 0.525 56.974 56.287 0.271 0.000 1.045 151 K CB 1.126 33.703 32.500 0.128 0.000 0.932 151 K HN 0.475 nan 8.250 nan 0.000 0.571 152 G N 0.951 109.968 108.800 0.363 0.000 2.705 152 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 152 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 152 G C -0.543 174.460 174.900 0.172 0.000 1.285 152 G CA -0.573 44.650 45.100 0.205 0.000 0.800 152 G HN 0.254 nan 8.290 nan 0.000 0.611 153 A N 1.087 124.004 122.820 0.162 0.000 2.401 153 A HA 0.720 5.040 4.320 0.000 0.000 0.259 153 A C 1.163 178.691 177.584 -0.094 0.000 1.103 153 A CA 0.941 53.041 52.037 0.105 0.000 0.789 153 A CB 0.572 19.733 19.000 0.268 0.000 1.035 153 A HN 0.835 nan 8.150 nan 0.000 0.491 154 K N 1.664 122.050 120.400 -0.024 0.000 2.448 154 K HA 0.193 4.513 4.320 0.000 0.000 0.220 154 K C -0.267 176.318 176.600 -0.024 0.000 1.259 154 K CA -0.108 56.140 56.287 -0.064 0.000 0.810 154 K CB -0.661 31.823 32.500 -0.026 0.000 1.540 154 K HN 0.490 nan 8.250 nan 0.000 0.434 155 L N 1.867 123.107 121.223 0.028 0.000 2.506 155 L HA 0.091 4.431 4.340 0.000 0.000 0.281 155 L C 0.571 177.484 176.870 0.071 0.000 1.228 155 L CA 0.631 55.498 54.840 0.046 0.000 0.850 155 L CB -0.671 41.425 42.059 0.062 0.000 1.110 155 L HN 0.546 nan 8.230 nan 0.000 0.496 156 A N 3.201 126.059 122.820 0.063 0.000 2.303 156 A HA -0.224 4.096 4.320 0.000 0.000 0.286 156 A C 1.109 178.744 177.584 0.085 0.000 1.429 156 A CA 1.288 53.373 52.037 0.081 0.000 0.738 156 A CB -1.335 17.739 19.000 0.123 0.000 1.149 156 A HN 0.827 nan 8.150 nan 0.000 0.364 157 R N -0.206 120.321 120.500 0.045 0.000 2.487 157 R HA 0.471 4.811 4.340 0.000 0.000 0.272 157 R C 0.893 177.201 176.300 0.013 0.000 0.928 157 R CA 0.384 56.512 56.100 0.048 0.000 1.077 157 R CB 0.389 30.717 30.300 0.046 0.000 1.265 157 R HN 1.139 nan 8.270 nan 0.000 0.537 158 A N 1.859 124.685 122.820 0.010 0.000 2.346 158 A HA 0.584 4.904 4.320 0.000 0.000 0.252 158 A C 0.330 177.910 177.584 -0.007 0.000 1.089 158 A CA -0.224 51.819 52.037 0.010 0.000 0.797 158 A CB 0.216 19.236 19.000 0.033 0.000 1.047 158 A HN 0.332 nan 8.150 nan 0.000 0.494 159 A N 0.194 123.008 122.820 -0.009 0.000 2.522 159 A HA 0.475 4.795 4.320 0.000 0.000 0.256 159 A C 1.528 179.122 177.584 0.018 0.000 1.086 159 A CA 0.639 52.660 52.037 -0.026 0.000 0.763 159 A CB -1.131 17.821 19.000 -0.080 0.000 1.024 159 A HN 2.732 nan 8.150 nan 0.000 0.502 160 G N 2.440 111.233 108.800 -0.011 0.000 2.203 160 G HA2 -0.206 3.754 3.960 0.000 0.000 0.263 160 G HA3 -0.206 3.754 3.960 0.000 0.000 0.263 160 G C 0.567 175.477 174.900 0.018 0.000 1.012 160 G CA 1.356 46.460 45.100 0.007 0.000 0.749 160 G HN 2.070 nan 8.290 nan 0.000 0.512 161 T N -2.867 111.694 114.554 0.010 0.000 2.862 161 T HA 0.792 5.142 4.350 0.000 0.000 0.276 161 T C 0.090 174.817 174.700 0.046 0.000 0.974 161 T CA 0.497 62.615 62.100 0.030 0.000 0.966 161 T CB 2.310 71.198 68.868 0.033 0.000 1.072 161 T HN 1.781 nan 8.240 nan 0.000 0.538 162 S N -0.843 114.897 115.700 0.066 0.000 2.633 162 S HA 0.585 5.055 4.470 0.000 0.000 0.271 162 S C -1.825 172.825 174.600 0.083 0.000 1.112 162 S CA -0.394 57.866 58.200 0.100 0.000 0.828 162 S CB 0.530 63.793 63.200 0.105 0.000 1.086 162 S HN 1.637 nan 8.310 nan 0.000 0.461 163 A N 1.767 124.641 122.820 0.091 0.000 2.413 163 A HA 0.835 5.155 4.320 0.000 0.000 0.307 163 A C -0.787 176.833 177.584 0.061 0.000 1.087 163 A CA -0.577 51.501 52.037 0.068 0.000 0.750 163 A CB 1.785 20.825 19.000 0.067 0.000 1.296 163 A HN 0.775 nan 8.150 nan 0.000 0.423 164 Q N 0.070 119.899 119.800 0.048 0.000 2.215 164 Q HA 0.569 4.909 4.340 0.000 0.000 0.256 164 Q C -1.260 174.762 176.000 0.038 0.000 0.972 164 Q CA -0.735 55.092 55.803 0.041 0.000 0.889 164 Q CB 1.566 30.325 28.738 0.034 0.000 1.281 164 Q HN 0.647 nan 8.270 nan 0.000 0.456 165 I N 2.458 123.048 120.570 0.034 0.000 2.352 165 I HA 0.011 4.181 4.170 0.000 0.000 0.290 165 I C 0.713 176.845 176.117 0.026 0.000 1.036 165 I CA 0.201 61.520 61.300 0.032 0.000 1.336 165 I CB 1.188 39.206 38.000 0.030 0.000 1.407 165 I HN 0.555 nan 8.210 nan 0.000 0.497 166 Q N 3.545 123.361 119.800 0.025 0.000 2.269 166 Q HA 0.348 4.688 4.340 0.000 0.000 0.201 166 Q C 0.630 176.640 176.000 0.016 0.000 0.946 166 Q CA 0.635 56.449 55.803 0.019 0.000 0.877 166 Q CB 0.567 29.316 28.738 0.018 0.000 0.963 166 Q HN 0.911 nan 8.270 nan 0.000 0.472 167 G N -1.207 107.604 108.800 0.019 0.000 2.316 167 G HA2 0.418 4.378 3.960 0.000 0.000 0.296 167 G HA3 0.418 4.378 3.960 0.000 0.000 0.296 167 G C -1.438 173.475 174.900 0.022 0.000 1.399 167 G CA -1.054 44.056 45.100 0.016 0.000 0.833 167 G HN -0.003 nan 8.290 nan 0.000 0.565 168 R N -0.515 119.996 120.500 0.018 0.000 2.923 168 R HA 0.841 5.181 4.340 0.000 0.000 0.252 168 R C -0.849 175.464 176.300 0.022 0.000 1.130 168 R CA -0.914 55.200 56.100 0.024 0.000 1.043 168 R CB 2.041 32.349 30.300 0.012 0.000 1.205 168 R HN 0.512 nan 8.270 nan 0.000 0.495 169 E N 0.327 120.545 120.200 0.030 0.000 2.616 169 E HA 0.150 4.500 4.350 0.000 0.000 0.347 169 E C -0.637 175.985 176.600 0.037 0.000 1.058 169 E CA 0.390 56.806 56.400 0.026 0.000 0.668 169 E CB 0.347 30.061 29.700 0.024 0.000 1.401 169 E HN 0.896 nan 8.360 nan 0.000 0.400 170 G N 3.502 112.307 108.800 0.008 0.000 2.542 170 G HA2 -0.314 3.646 3.960 0.000 0.000 0.235 170 G HA3 -0.314 3.646 3.960 0.000 0.000 0.235 170 G C 0.286 175.148 174.900 -0.063 0.000 1.286 170 G CA 0.183 45.277 45.100 -0.011 0.000 0.904 170 G HN 0.488 nan 8.290 nan 0.000 0.577 171 D N -0.001 120.311 120.400 -0.147 0.000 2.378 171 D HA 0.219 4.859 4.640 0.000 0.000 0.222 171 D C 0.655 176.640 176.300 -0.525 0.000 0.980 171 D CA 1.294 55.082 54.000 -0.353 0.000 0.907 171 D CB -0.035 40.525 40.800 -0.401 0.000 0.899 171 D HN 0.341 nan 8.370 nan 0.000 0.527 172 Y N -0.793 119.459 120.300 -0.080 0.000 2.528 172 Y HA 0.514 5.064 4.550 0.000 0.000 0.335 172 Y C 0.123 176.002 175.900 -0.035 0.000 1.093 172 Y CA -1.445 56.627 58.100 -0.046 0.000 1.134 172 Y CB 1.436 39.911 38.460 0.024 0.000 1.253 172 Y HN -0.341 nan 8.280 nan 0.000 0.478 173 V N 3.445 123.475 119.914 0.194 0.000 2.769 173 V HA 0.568 4.688 4.120 0.000 0.000 0.312 173 V C -0.885 175.265 176.094 0.094 0.000 1.061 173 V CA -0.860 61.501 62.300 0.103 0.000 0.931 173 V CB 1.518 33.384 31.823 0.072 0.000 1.010 173 V HN 0.549 nan 8.190 nan 0.000 0.433 174 I N 5.777 126.381 120.570 0.058 0.000 2.581 174 I HA 0.464 4.634 4.170 0.000 0.000 0.288 174 I C 0.104 176.247 176.117 0.044 0.000 1.047 174 I CA -0.056 61.269 61.300 0.042 0.000 1.374 174 I CB 0.972 38.987 38.000 0.025 0.000 1.423 174 I HN 0.477 nan 8.210 nan 0.000 0.549 175 L N 4.794 126.042 121.223 0.042 0.000 2.434 175 L HA 0.541 4.881 4.340 0.000 0.000 0.260 175 L C -0.384 176.509 176.870 0.037 0.000 0.983 175 L CA -0.961 53.906 54.840 0.044 0.000 0.820 175 L CB 2.474 44.566 42.059 0.055 0.000 1.361 175 L HN 0.519 nan 8.230 nan 0.000 0.410 176 R N 2.873 123.395 120.500 0.036 0.000 2.272 176 R HA 0.525 4.865 4.340 0.000 0.000 0.323 176 R C -0.972 175.350 176.300 0.037 0.000 1.002 176 R CA -0.525 55.594 56.100 0.032 0.000 0.900 176 R CB 0.595 30.912 30.300 0.028 0.000 1.151 176 R HN 0.536 nan 8.270 nan 0.000 0.507 177 L N 5.841 127.086 121.223 0.036 0.000 2.482 177 L HA 0.136 4.476 4.340 0.000 0.000 0.273 177 L C -1.235 175.657 176.870 0.037 0.000 1.228 177 L CA -1.495 53.368 54.840 0.039 0.000 0.827 177 L CB 0.494 42.573 42.059 0.033 0.000 1.099 177 L HN 0.507 nan 8.230 nan 0.000 0.494 178 P HA -0.174 nan 4.420 nan 0.000 0.220 178 P C 1.284 178.603 177.300 0.030 0.000 1.144 178 P CA 1.298 64.421 63.100 0.038 0.000 0.800 178 P CB 0.091 31.815 31.700 0.040 0.000 0.772 179 S N -2.397 113.320 115.700 0.027 0.000 2.562 179 S HA 0.192 4.662 4.470 0.000 0.000 0.221 179 S C 1.761 176.373 174.600 0.020 0.000 0.975 179 S CA 0.680 58.893 58.200 0.022 0.000 0.918 179 S CB -1.068 62.144 63.200 0.019 0.000 0.772 179 S HN 0.281 nan 8.310 nan 0.000 0.531 180 G N 0.840 109.654 108.800 0.022 0.000 2.199 180 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 180 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 180 G C -0.094 174.817 174.900 0.019 0.000 0.982 180 G CA 0.241 45.353 45.100 0.020 0.000 0.632 180 G HN 0.711 nan 8.290 nan 0.000 0.529 181 E N 0.028 120.240 120.200 0.019 0.000 2.438 181 E HA 0.387 4.737 4.350 0.000 0.000 0.261 181 E C 0.069 176.681 176.600 0.020 0.000 1.103 181 E CA -0.193 56.218 56.400 0.018 0.000 0.959 181 E CB 0.160 29.871 29.700 0.018 0.000 0.958 181 E HN 0.288 nan 8.360 nan 0.000 0.447 182 L N 4.540 125.773 121.223 0.017 0.000 2.316 182 L HA 0.415 4.755 4.340 0.000 0.000 0.280 182 L C -0.175 176.706 176.870 0.018 0.000 1.006 182 L CA -0.426 54.425 54.840 0.017 0.000 0.836 182 L CB 1.254 43.320 42.059 0.012 0.000 1.221 182 L HN 0.547 nan 8.230 nan 0.000 0.418 183 R N 3.629 124.144 120.500 0.024 0.000 2.686 183 R HA 0.422 4.762 4.340 0.000 0.000 0.283 183 R C -1.065 175.249 176.300 0.023 0.000 0.978 183 R CA -0.864 55.252 56.100 0.028 0.000 0.897 183 R CB 1.919 32.242 30.300 0.038 0.000 1.192 183 R HN 0.421 nan 8.270 nan 0.000 0.457 184 K N 3.231 123.628 120.400 -0.006 0.000 2.310 184 K HA 0.203 4.523 4.320 0.000 0.000 0.290 184 K C -0.376 176.211 176.600 -0.021 0.000 1.077 184 K CA -0.379 55.884 56.287 -0.040 0.000 0.922 184 K CB 1.333 33.713 32.500 -0.200 0.000 1.057 184 K HN 0.291 nan 8.250 nan 0.000 0.479 185 V N 1.844 121.824 119.914 0.110 0.000 3.109 185 V HA 0.120 4.240 4.120 0.000 0.000 0.317 185 V C 0.253 176.702 176.094 0.591 0.000 1.074 185 V CA -0.948 61.489 62.300 0.228 0.000 1.033 185 V CB 1.122 33.055 31.823 0.183 0.000 1.111 185 V HN 0.682 nan 8.190 nan 0.000 0.458 186 H N 0.797 120.195 119.070 0.546 0.000 2.707 186 H HA 0.324 4.880 4.556 0.000 0.000 0.359 186 H C 1.192 176.616 175.328 0.159 0.000 1.113 186 H CA 0.927 57.235 56.048 0.432 0.000 1.422 186 H CB 1.380 31.282 29.762 0.234 0.000 1.443 186 H HN 0.685 nan 8.280 nan 0.000 0.591 187 G N 2.557 110.981 108.800 -0.627 0.000 2.421 187 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 187 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 187 G C 1.027 175.796 174.900 -0.218 0.000 1.171 187 G CA 0.312 45.193 45.100 -0.365 0.000 0.775 187 G HN 0.659 nan 8.290 nan 0.000 0.543 188 E N -0.183 119.915 120.200 -0.171 0.000 2.526 188 E HA 0.012 4.362 4.350 0.000 0.000 0.198 188 E C 0.327 176.994 176.600 0.111 0.000 1.091 188 E CA -0.141 56.280 56.400 0.036 0.000 0.880 188 E CB -0.354 29.447 29.700 0.169 0.000 0.873 188 E HN 0.208 nan 8.360 nan 0.000 0.527 189 C N 1.743 121.129 119.300 0.143 0.000 2.629 189 C HA 0.117 4.577 4.460 0.000 0.000 0.410 189 C C 0.675 175.759 174.990 0.158 0.000 1.339 189 C CA -0.598 58.529 59.018 0.183 0.000 1.810 189 C CB -1.299 26.559 27.740 0.197 0.000 2.549 189 C HN 0.206 nan 8.230 nan 0.000 0.589 190 Y N 1.519 121.886 120.300 0.111 0.000 2.314 190 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 190 Y C 0.630 176.611 175.900 0.135 0.000 1.266 190 Y CA 0.439 58.621 58.100 0.137 0.000 1.391 190 Y CB 0.665 39.282 38.460 0.261 0.000 1.306 190 Y HN 0.774 nan 8.280 nan 0.000 0.558 191 A N 1.489 124.420 122.820 0.185 0.000 2.500 191 A HA 0.415 4.735 4.320 0.000 0.000 0.288 191 A C -0.415 177.184 177.584 0.025 0.000 1.045 191 A CA -0.546 51.554 52.037 0.106 0.000 0.830 191 A CB 0.289 19.318 19.000 0.049 0.000 1.337 191 A HN 0.692 nan 8.150 nan 0.000 0.400 192 T N 0.494 115.025 114.554 -0.038 0.000 2.926 192 T HA 0.421 4.771 4.350 0.000 0.000 0.307 192 T C 0.193 174.653 174.700 -0.400 0.000 1.059 192 T CA -0.019 61.965 62.100 -0.193 0.000 1.122 192 T CB 0.562 69.333 68.868 -0.162 0.000 0.972 192 T HN 1.139 nan 8.240 nan 0.000 0.545 193 V N 4.989 124.769 119.914 -0.223 0.000 2.607 193 V HA 0.632 4.752 4.120 0.000 0.000 0.289 193 V C 1.236 177.279 176.094 -0.085 0.000 1.053 193 V CA 1.350 63.573 62.300 -0.128 0.000 0.996 193 V CB 0.276 32.078 31.823 -0.036 0.000 0.995 193 V HN 1.602 nan 8.190 nan 0.000 0.476 194 G N 4.192 112.993 108.800 0.002 0.000 2.545 194 G HA2 0.298 4.258 3.960 0.000 0.000 0.216 194 G HA3 0.298 4.258 3.960 0.000 0.000 0.216 194 G C -0.289 174.768 174.900 0.261 0.000 1.314 194 G CA -0.014 45.151 45.100 0.108 0.000 0.906 194 G HN 1.770 nan 8.290 nan 0.000 0.563 195 A N -1.443 121.537 122.820 0.267 0.000 2.387 195 A HA 0.900 5.220 4.320 0.000 0.000 0.303 195 A C 0.245 177.875 177.584 0.077 0.000 1.145 195 A CA 0.177 52.347 52.037 0.222 0.000 0.801 195 A CB 1.602 20.666 19.000 0.107 0.000 1.342 195 A HN 1.957 nan 8.150 nan 0.000 0.440 196 V N 1.002 120.854 119.914 -0.103 0.000 2.811 196 V HA 0.416 4.536 4.120 0.000 0.000 0.302 196 V C 1.479 177.509 176.094 -0.107 0.000 1.063 196 V CA 0.219 62.365 62.300 -0.257 0.000 1.088 196 V CB 0.806 32.484 31.823 -0.242 0.000 0.982 196 V HN 1.165 nan 8.190 nan 0.000 0.485 197 G N 2.106 110.839 108.800 -0.111 0.000 2.732 197 G HA2 0.116 4.076 3.960 0.000 0.000 0.244 197 G HA3 0.116 4.076 3.960 0.000 0.000 0.244 197 G C 0.382 175.262 174.900 -0.034 0.000 1.226 197 G CA 0.363 45.434 45.100 -0.049 0.000 0.860 197 G HN 1.226 nan 8.290 nan 0.000 0.583 198 N N -1.281 117.414 118.700 -0.008 0.000 2.641 198 N HA -0.166 4.574 4.740 0.000 0.000 0.267 198 N C 1.157 176.684 175.510 0.029 0.000 1.087 198 N CA 0.344 53.399 53.050 0.008 0.000 0.731 198 N CB -0.749 37.730 38.487 -0.014 0.000 0.886 198 N HN 0.789 nan 8.380 nan 0.000 0.547 199 A N 0.588 123.428 122.820 0.033 0.000 2.208 199 A HA -0.037 4.283 4.320 0.000 0.000 0.209 199 A C 1.608 179.233 177.584 0.068 0.000 1.161 199 A CA 0.810 52.877 52.037 0.049 0.000 0.782 199 A CB 0.116 19.135 19.000 0.033 0.000 0.816 199 A HN 0.612 nan 8.150 nan 0.000 0.477 200 D N -0.867 119.571 120.400 0.062 0.000 2.378 200 D HA -0.126 4.514 4.640 0.000 0.000 0.222 200 D C 1.462 177.815 176.300 0.088 0.000 0.980 200 D CA 0.609 54.640 54.000 0.053 0.000 0.907 200 D CB -0.183 40.634 40.800 0.028 0.000 0.899 200 D HN 0.625 nan 8.370 nan 0.000 0.527 201 H N 2.046 121.119 119.070 0.005 0.000 2.319 201 H HA -0.150 4.406 4.556 0.000 0.000 0.297 201 H C 1.844 177.182 175.328 0.017 0.000 1.097 201 H CA 2.379 58.437 56.048 0.016 0.000 1.285 201 H CB 0.038 29.812 29.762 0.021 0.000 1.368 201 H HN 0.173 nan 8.280 nan 0.000 0.495 202 K N -0.447 119.902 120.400 -0.084 0.000 2.360 202 K HA -0.106 4.214 4.320 0.000 0.000 0.201 202 K C 0.919 177.439 176.600 -0.134 0.000 1.046 202 K CA 1.583 57.768 56.287 -0.171 0.000 0.940 202 K CB 0.016 32.475 32.500 -0.069 0.000 0.748 202 K HN 0.275 nan 8.250 nan 0.000 0.465 203 N N 1.177 119.832 118.700 -0.075 0.000 2.336 203 N HA 0.083 4.823 4.740 0.000 0.000 0.189 203 N C 0.145 175.637 175.510 -0.030 0.000 1.113 203 N CA -0.012 53.013 53.050 -0.042 0.000 0.858 203 N CB -0.217 38.260 38.487 -0.016 0.000 0.970 203 N HN 0.270 nan 8.380 nan 0.000 0.471 204 I N -1.196 119.346 120.570 -0.047 0.000 2.882 204 I HA 0.211 4.381 4.170 0.000 0.000 0.286 204 I C 0.487 176.594 176.117 -0.017 0.000 1.139 204 I CA -0.902 60.395 61.300 -0.005 0.000 1.379 204 I CB 0.226 38.239 38.000 0.022 0.000 1.410 204 I HN -0.325 nan 8.210 nan 0.000 0.594 205 V N 5.105 125.031 119.914 0.020 0.000 2.532 205 V HA 0.270 4.390 4.120 0.000 0.000 0.294 205 V C 0.660 176.760 176.094 0.011 0.000 1.036 205 V CA -0.493 61.811 62.300 0.005 0.000 0.876 205 V CB 1.717 33.553 31.823 0.023 0.000 1.012 205 V HN 0.829 nan 8.190 nan 0.000 0.432 206 L N 4.543 125.751 121.223 -0.025 0.000 2.012 206 L HA 0.031 4.371 4.340 0.000 0.000 0.210 206 L C 2.108 178.939 176.870 -0.065 0.000 1.073 206 L CA 2.147 56.958 54.840 -0.049 0.000 0.748 206 L CB -0.566 41.442 42.059 -0.085 0.000 0.891 206 L HN 1.003 nan 8.230 nan 0.000 0.431 207 G N 0.267 109.036 108.800 -0.051 0.000 2.579 207 G HA2 -0.329 3.631 3.960 0.000 0.000 0.222 207 G HA3 -0.329 3.631 3.960 0.000 0.000 0.222 207 G C 0.426 175.293 174.900 -0.055 0.000 1.201 207 G CA 0.540 45.631 45.100 -0.015 0.000 0.710 207 G HN 0.498 nan 8.290 nan 0.000 0.516 208 K N -0.156 120.163 120.400 -0.135 0.000 2.313 208 K HA 0.918 5.238 4.320 0.000 0.000 0.235 208 K C 1.389 177.871 176.600 -0.198 0.000 1.035 208 K CA 0.112 56.305 56.287 -0.156 0.000 0.868 208 K CB 1.636 34.020 32.500 -0.193 0.000 1.232 208 K HN 0.707 nan 8.250 nan 0.000 0.459 209 A N 0.762 123.478 122.820 -0.174 0.000 1.872 209 A HA 0.017 4.337 4.320 0.000 0.000 0.214 209 A C 2.153 179.585 177.584 -0.252 0.000 1.187 209 A CA 1.668 53.603 52.037 -0.170 0.000 0.614 209 A CB -1.624 17.308 19.000 -0.114 0.000 0.826 209 A HN 0.917 nan 8.150 nan 0.000 0.442 210 G N -0.558 108.056 108.800 -0.309 0.000 2.450 210 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 210 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 210 G C 1.712 175.996 174.900 -1.026 0.000 1.130 210 G CA 1.171 46.000 45.100 -0.452 0.000 0.760 210 G HN 0.542 nan 8.290 nan 0.000 0.557 211 R N 0.046 119.875 120.500 -1.118 0.000 2.120 211 R HA 0.002 4.342 4.340 0.000 0.000 0.234 211 R C 2.704 178.684 176.300 -0.533 0.000 1.123 211 R CA 1.361 56.705 56.100 -1.259 0.000 0.975 211 R CB -0.273 29.600 30.300 -0.712 0.000 0.866 211 R HN 0.314 nan 8.270 nan 0.000 0.446 212 S N -0.169 115.326 115.700 -0.341 0.000 2.428 212 S HA -0.002 4.468 4.470 0.000 0.000 0.230 212 S C 1.624 176.180 174.600 -0.074 0.000 1.014 212 S CA 0.681 58.797 58.200 -0.140 0.000 0.957 212 S CB 0.002 63.137 63.200 -0.109 0.000 0.784 212 S HN 0.330 nan 8.310 nan 0.000 0.499 213 R N -0.132 120.281 120.500 -0.146 0.000 2.093 213 R HA -0.019 4.321 4.340 0.000 0.000 0.224 213 R C 1.858 178.273 176.300 0.192 0.000 1.101 213 R CA 0.942 57.047 56.100 0.009 0.000 0.979 213 R CB -0.430 29.870 30.300 -0.000 0.000 0.877 213 R HN 0.480 nan 8.270 nan 0.000 0.441 214 W N 1.407 122.752 121.300 0.075 0.000 2.350 214 W HA -0.050 4.610 4.660 -0.000 0.000 0.289 214 W C 1.796 178.382 176.519 0.112 0.000 1.215 214 W CA 0.366 57.773 57.345 0.103 0.000 1.236 214 W CB -0.797 28.724 29.460 0.102 0.000 1.130 214 W HN 0.033 nan 8.180 nan 0.000 0.541 215 L N 0.460 121.858 121.223 0.291 0.000 2.622 215 L HA 0.092 4.432 4.340 0.000 0.000 0.233 215 L C 1.951 178.924 176.870 0.172 0.000 1.156 215 L CA 0.947 55.914 54.840 0.212 0.000 0.866 215 L CB -1.234 40.914 42.059 0.148 0.000 0.980 215 L HN 0.263 nan 8.230 nan 0.000 0.448 216 G N 1.212 110.119 108.800 0.179 0.000 2.189 216 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 216 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 216 G C 0.362 175.332 174.900 0.117 0.000 0.975 216 G CA 0.332 45.517 45.100 0.141 0.000 0.644 216 G HN 0.574 nan 8.290 nan 0.000 0.537 217 R N 0.554 121.117 120.500 0.105 0.000 2.265 217 R HA 0.672 5.012 4.340 0.000 0.000 0.314 217 R C 0.521 176.871 176.300 0.084 0.000 1.053 217 R CA -0.755 55.404 56.100 0.098 0.000 0.931 217 R CB 1.161 31.510 30.300 0.081 0.000 1.024 217 R HN 0.276 nan 8.270 nan 0.000 0.457 218 R N 2.667 123.237 120.500 0.117 0.000 2.553 218 R HA 0.367 4.707 4.340 0.000 0.000 0.263 218 R C -2.069 174.278 176.300 0.078 0.000 1.066 218 R CA -2.000 54.166 56.100 0.110 0.000 1.135 218 R CB 0.208 30.602 30.300 0.157 0.000 1.148 218 R HN 0.523 nan 8.270 nan 0.000 0.558 219 P HA -0.037 nan 4.420 nan 0.000 0.267 219 P C -1.069 176.157 177.300 -0.122 0.000 1.200 219 P CA 0.451 63.538 63.100 -0.021 0.000 0.772 219 P CB 0.495 32.197 31.700 0.005 0.000 0.855 220 H N 0.744 119.516 119.070 -0.497 0.000 2.658 220 H HA 0.499 5.055 4.556 0.000 0.000 0.337 220 H C -0.931 174.043 175.328 -0.590 0.000 1.009 220 H CA -1.145 54.201 56.048 -1.169 0.000 1.231 220 H CB 1.585 30.718 29.762 -1.048 0.000 1.508 220 H HN 0.266 nan 8.280 nan 0.000 0.517 221 V N 4.838 124.688 119.914 -0.106 0.000 2.459 221 V HA 0.519 4.639 4.120 0.000 0.000 0.295 221 V C -0.057 176.061 176.094 0.040 0.000 1.029 221 V CA -0.852 61.461 62.300 0.022 0.000 0.874 221 V CB 1.353 33.207 31.823 0.052 0.000 0.985 221 V HN 0.854 nan 8.190 nan 0.000 0.438 222 R N 3.864 124.350 120.500 -0.024 0.000 2.734 222 R HA 0.262 4.602 4.340 0.000 0.000 0.266 222 R C 1.547 177.796 176.300 -0.086 0.000 1.044 222 R CA 0.388 56.461 56.100 -0.046 0.000 1.128 222 R CB 0.386 30.666 30.300 -0.034 0.000 1.010 222 R HN 0.992 nan 8.270 nan 0.000 0.461 223 G N 1.088 109.808 108.800 -0.133 0.000 2.434 223 G HA2 -0.296 3.664 3.960 0.000 0.000 0.214 223 G HA3 -0.296 3.664 3.960 0.000 0.000 0.214 223 G C 1.479 176.468 174.900 0.148 0.000 1.202 223 G CA 0.816 45.766 45.100 -0.251 0.000 0.788 223 G HN 0.690 nan 8.290 nan 0.000 0.539 224 A N 1.307 124.253 122.820 0.211 0.000 1.984 224 A HA -0.128 4.192 4.320 0.000 0.000 0.224 224 A C 2.768 180.393 177.584 0.070 0.000 1.256 224 A CA 3.175 55.290 52.037 0.129 0.000 0.679 224 A CB -1.055 17.985 19.000 0.066 0.000 0.829 224 A HN 1.162 nan 8.150 nan 0.000 0.483 225 A N -1.287 121.554 122.820 0.034 0.000 2.067 225 A HA 0.187 4.507 4.320 0.000 0.000 0.219 225 A C 1.557 179.151 177.584 0.017 0.000 1.158 225 A CA 1.366 53.411 52.037 0.014 0.000 0.661 225 A CB -0.424 18.574 19.000 -0.002 0.000 0.801 225 A HN 0.663 nan 8.150 nan 0.000 0.452 226 M N -0.921 118.694 119.600 0.025 0.000 2.066 226 M HA 0.262 4.742 4.480 0.000 0.000 0.203 226 M C 0.105 176.425 176.300 0.035 0.000 1.145 226 M CA -0.138 55.175 55.300 0.022 0.000 1.084 226 M CB 0.093 32.698 32.600 0.008 0.000 1.177 226 M HN 0.170 nan 8.290 nan 0.000 0.588 227 N N -0.624 118.091 118.700 0.024 0.000 2.453 227 N HA 0.311 5.051 4.740 0.000 0.000 0.290 227 N C -2.255 173.261 175.510 0.010 0.000 1.250 227 N CA -1.618 51.441 53.050 0.015 0.000 0.815 227 N CB 1.793 40.283 38.487 0.004 0.000 1.381 227 N HN 0.186 nan 8.380 nan 0.000 0.510 228 P HA -0.155 nan 4.420 nan 0.000 0.216 228 P C 1.375 178.660 177.300 -0.025 0.000 1.150 228 P CA 1.097 64.187 63.100 -0.016 0.000 0.843 228 P CB 0.179 31.870 31.700 -0.015 0.000 0.787 229 V N -0.781 119.122 119.914 -0.017 0.000 2.392 229 V HA -0.230 3.890 4.120 0.000 0.000 0.249 229 V C 1.803 177.879 176.094 -0.030 0.000 1.059 229 V CA 2.169 64.457 62.300 -0.021 0.000 1.051 229 V CB -1.316 30.497 31.823 -0.015 0.000 0.658 229 V HN 0.106 nan 8.190 nan 0.000 0.455 230 D N -1.638 118.750 120.400 -0.021 0.000 2.216 230 D HA 0.082 4.722 4.640 0.000 0.000 0.208 230 D C 0.841 177.134 176.300 -0.012 0.000 0.960 230 D CA 1.106 55.091 54.000 -0.025 0.000 0.861 230 D CB 0.201 40.993 40.800 -0.013 0.000 0.985 230 D HN 0.627 nan 8.370 nan 0.000 0.493 231 H N -0.903 118.079 119.070 -0.146 0.000 3.151 231 H HA 0.058 4.614 4.556 0.000 0.000 0.333 231 H C -2.226 173.007 175.328 -0.158 0.000 1.093 231 H CA -1.031 54.889 56.048 -0.213 0.000 1.342 231 H CB 2.579 32.203 29.762 -0.230 0.000 1.983 231 H HN -0.280 nan 8.280 nan 0.000 0.503 232 P HA -0.190 nan 4.420 nan 0.000 0.217 232 P C 0.352 177.525 177.300 -0.211 0.000 1.148 232 P CA 1.271 64.095 63.100 -0.461 0.000 0.834 232 P CB 0.053 31.446 31.700 -0.512 0.000 0.783 233 H N -0.263 118.525 119.070 -0.470 0.000 3.001 233 H HA 0.346 4.902 4.556 0.000 0.000 0.248 233 H C 1.721 177.057 175.328 0.014 0.000 1.663 233 H CA -0.022 55.976 56.048 -0.085 0.000 1.258 233 H CB -1.330 28.490 29.762 0.097 0.000 1.547 233 H HN 0.185 nan 8.280 nan 0.000 0.557 234 G N -0.494 108.349 108.800 0.072 0.000 3.126 234 G HA2 0.009 3.969 3.960 0.000 0.000 0.224 234 G HA3 0.009 3.969 3.960 0.000 0.000 0.224 234 G C 1.769 176.688 174.900 0.031 0.000 1.142 234 G CA 0.257 45.390 45.100 0.056 0.000 0.759 234 G HN 0.543 nan 8.290 nan 0.000 0.550 235 G N 0.826 109.639 108.800 0.021 0.000 2.501 235 G HA2 0.161 4.121 3.960 0.000 0.000 0.220 235 G HA3 0.161 4.121 3.960 0.000 0.000 0.220 235 G C 1.744 176.648 174.900 0.007 0.000 1.114 235 G CA 0.815 45.918 45.100 0.006 0.000 0.757 235 G HN 1.159 nan 8.290 nan 0.000 0.559 236 G N 0.277 109.087 108.800 0.016 0.000 2.524 236 G HA2 -0.403 3.557 3.960 0.000 0.000 0.252 236 G HA3 -0.403 3.557 3.960 0.000 0.000 0.252 236 G C 0.903 175.805 174.900 0.003 0.000 0.990 236 G CA 0.902 46.009 45.100 0.013 0.000 0.653 236 G HN 0.494 nan 8.290 nan 0.000 0.576 237 E N 2.047 122.246 120.200 -0.001 0.000 3.603 237 E HA 0.342 4.692 4.350 0.000 0.000 0.281 237 E C 1.227 177.823 176.600 -0.006 0.000 1.407 237 E CA 1.064 57.462 56.400 -0.004 0.000 1.463 237 E CB -1.367 28.330 29.700 -0.006 0.000 1.211 237 E HN 1.610 nan 8.360 nan 0.000 0.440 238 G N 2.118 110.915 108.800 -0.006 0.000 3.172 238 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 238 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 238 G C -0.323 174.571 174.900 -0.010 0.000 1.009 238 G CA -0.717 44.378 45.100 -0.008 0.000 0.787 238 G HN 0.333 nan 8.290 nan 0.000 0.559 239 R N -0.167 120.326 120.500 -0.011 0.000 2.839 239 R HA 0.157 4.497 4.340 0.000 0.000 0.261 239 R C 0.798 177.088 176.300 -0.017 0.000 0.824 239 R CA 1.696 57.788 56.100 -0.013 0.000 1.091 239 R CB -0.403 29.887 30.300 -0.016 0.000 0.908 239 R HN 1.806 nan 8.270 nan 0.000 0.408 240 A N 5.713 128.521 122.820 -0.019 0.000 2.469 240 A HA 0.693 5.013 4.320 0.000 0.000 0.299 240 A C -2.294 175.263 177.584 -0.046 0.000 1.098 240 A CA -1.403 50.618 52.037 -0.027 0.000 0.737 240 A CB 1.318 20.305 19.000 -0.022 0.000 1.312 240 A HN 0.450 nan 8.150 nan 0.000 0.414 241 P HA 0.396 nan 4.420 nan 0.000 0.272 241 P C -0.646 176.585 177.300 -0.115 0.000 1.223 241 P CA -0.445 62.611 63.100 -0.074 0.000 0.784 241 P CB 0.373 32.039 31.700 -0.056 0.000 0.923 242 R N 1.152 121.545 120.500 -0.177 0.000 2.570 242 R HA 0.152 4.492 4.340 0.000 0.000 0.277 242 R C 1.510 177.714 176.300 -0.161 0.000 1.039 242 R CA 0.195 56.117 56.100 -0.298 0.000 1.065 242 R CB -0.881 29.190 30.300 -0.381 0.000 0.964 242 R HN 0.733 nan 8.270 nan 0.000 0.428 243 G N 1.722 110.447 108.800 -0.125 0.000 2.985 243 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 243 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 243 G C 0.058 174.930 174.900 -0.047 0.000 1.165 243 G CA 0.099 45.159 45.100 -0.066 0.000 0.776 243 G HN 0.589 nan 8.290 nan 0.000 0.541 244 R N -2.365 118.104 120.500 -0.053 0.000 2.835 244 R HA 0.471 4.811 4.340 0.000 0.000 0.271 244 R C -3.492 172.802 176.300 -0.010 0.000 1.013 244 R CA -1.599 54.489 56.100 -0.021 0.000 0.876 244 R CB -0.641 29.655 30.300 -0.006 0.000 1.348 244 R HN -0.215 nan 8.270 nan 0.000 0.453 245 P HA 0.297 nan 4.420 nan 0.000 0.276 245 P C -2.458 174.888 177.300 0.077 0.000 1.243 245 P CA -1.227 61.896 63.100 0.038 0.000 0.768 245 P CB 0.187 31.916 31.700 0.048 0.000 0.856 246 P HA 0.161 nan 4.420 nan 0.000 0.264 246 P C -0.630 176.819 177.300 0.248 0.000 1.193 246 P CA 0.539 63.774 63.100 0.224 0.000 0.763 246 P CB 0.409 32.202 31.700 0.154 0.000 0.810 247 A N 2.889 125.854 122.820 0.243 0.000 2.387 247 A HA 0.717 5.037 4.320 0.000 0.000 0.303 247 A C 0.056 177.398 177.584 -0.404 0.000 1.145 247 A CA -0.443 51.522 52.037 -0.120 0.000 0.801 247 A CB 0.846 19.750 19.000 -0.160 0.000 1.342 247 A HN 0.512 nan 8.150 nan 0.000 0.440 248 S N 0.073 115.391 115.700 -0.636 0.000 2.614 248 S HA 0.373 4.843 4.470 0.000 0.000 0.265 248 S C -2.090 172.065 174.600 -0.742 0.000 1.303 248 S CA -0.788 56.902 58.200 -0.850 0.000 1.000 248 S CB 0.390 62.488 63.200 -1.837 0.000 0.935 248 S HN 0.362 nan 8.310 nan 0.000 0.551 249 P HA -0.091 nan 4.420 nan 0.000 0.221 249 P C 0.481 177.170 177.300 -1.018 0.000 1.141 249 P CA 1.330 63.938 63.100 -0.820 0.000 0.794 249 P CB -0.017 30.798 31.700 -1.475 0.000 0.764 250 W N -2.371 118.713 121.300 -0.360 0.000 3.220 250 W HA 0.423 5.083 4.660 0.000 0.000 0.328 250 W C 1.123 177.478 176.519 -0.274 0.000 1.205 250 W CA 0.579 57.772 57.345 -0.254 0.000 1.773 250 W CB -0.641 28.736 29.460 -0.138 0.000 1.086 250 W HN 0.095 nan 8.180 nan 0.000 0.622 251 G N 1.083 109.693 108.800 -0.316 0.000 2.136 251 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 251 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 251 G C 0.040 174.920 174.900 -0.033 0.000 0.989 251 G CA -0.026 44.956 45.100 -0.197 0.000 0.682 251 G HN 0.287 nan 8.290 nan 0.000 0.522 252 W N 0.577 121.957 121.300 0.133 0.000 2.376 252 W HA 0.698 5.358 4.660 0.000 0.000 0.322 252 W C 0.289 176.867 176.519 0.097 0.000 1.160 252 W CA -1.311 56.099 57.345 0.108 0.000 1.218 252 W CB 0.436 29.965 29.460 0.115 0.000 1.205 252 W HN 0.197 nan 8.180 nan 0.000 0.559 253 Q N 1.523 121.578 119.800 0.425 0.000 2.330 253 Q HA 0.003 4.343 4.340 0.000 0.000 0.279 253 Q C 0.770 177.041 176.000 0.451 0.000 1.024 253 Q CA 0.517 56.505 55.803 0.308 0.000 0.900 253 Q CB 1.224 30.082 28.738 0.200 0.000 1.221 253 Q HN 0.596 nan 8.270 nan 0.000 0.396 254 T N 0.535 115.292 114.554 0.337 0.000 3.044 254 T HA 0.054 4.404 4.350 0.000 0.000 0.260 254 T C 1.193 176.031 174.700 0.229 0.000 1.019 254 T CA -0.113 62.215 62.100 0.381 0.000 0.921 254 T CB 0.259 69.330 68.868 0.339 0.000 1.053 254 T HN 0.635 nan 8.240 nan 0.000 0.533 255 K N -0.076 120.429 120.400 0.176 0.000 2.288 255 K HA 0.270 4.590 4.320 0.000 0.000 0.201 255 K C 1.653 178.312 176.600 0.099 0.000 1.048 255 K CA 1.336 57.695 56.287 0.120 0.000 0.956 255 K CB 0.025 32.582 32.500 0.096 0.000 0.746 255 K HN 0.301 nan 8.250 nan 0.000 0.461 256 G N 1.040 109.903 108.800 0.105 0.000 4.474 256 G HA2 -0.002 3.958 3.960 0.000 0.000 0.202 256 G HA3 -0.002 3.958 3.960 0.000 0.000 0.202 256 G C -0.309 174.630 174.900 0.065 0.000 0.708 256 G CA -0.512 44.633 45.100 0.076 0.000 0.806 256 G HN 0.160 nan 8.290 nan 0.000 0.508 257 L N 2.283 123.556 121.223 0.082 0.000 2.640 257 L HA 0.260 4.600 4.340 0.000 0.000 0.280 257 L C 0.301 177.183 176.870 0.020 0.000 1.229 257 L CA 0.228 55.104 54.840 0.059 0.000 0.919 257 L CB 0.394 42.509 42.059 0.092 0.000 1.168 257 L HN -0.011 nan 8.230 nan 0.000 0.496 258 K N 3.021 123.422 120.400 0.001 0.000 2.218 258 K HA 0.244 4.564 4.320 0.000 0.000 0.276 258 K C -0.194 176.372 176.600 -0.057 0.000 1.022 258 K CA -0.194 56.078 56.287 -0.024 0.000 0.946 258 K CB 1.201 33.692 32.500 -0.015 0.000 1.000 258 K HN 0.673 nan 8.250 nan 0.000 0.468 259 T N 1.769 116.272 114.554 -0.086 0.000 2.985 259 T HA 0.352 4.702 4.350 0.000 0.000 0.315 259 T C -0.136 174.506 174.700 -0.097 0.000 1.001 259 T CA -0.676 61.351 62.100 -0.122 0.000 1.016 259 T CB 0.582 69.321 68.868 -0.215 0.000 0.993 259 T HN 0.766 nan 8.240 nan 0.000 0.454 260 R N 2.857 123.312 120.500 -0.074 0.000 2.452 260 R HA 0.202 4.542 4.340 0.000 0.000 0.345 260 R C -0.653 175.616 176.300 -0.051 0.000 0.798 260 R CA -0.172 55.892 56.100 -0.061 0.000 1.050 260 R CB 0.094 30.367 30.300 -0.044 0.000 1.726 260 R HN 0.835 nan 8.270 nan 0.000 0.510 261 K N 1.422 121.790 120.400 -0.052 0.000 6.527 261 K HA -0.198 4.122 4.320 0.000 0.000 0.707 261 K C 0.056 176.638 176.600 -0.030 0.000 2.023 261 K CA 0.529 56.791 56.287 -0.042 0.000 1.629 261 K CB 0.074 32.546 32.500 -0.046 0.000 1.835 261 K HN 0.316 nan 8.250 nan 0.000 0.314 262 R N 2.978 123.464 120.500 -0.023 0.000 2.070 262 R HA -0.125 4.215 4.340 0.000 0.000 0.233 262 R C 1.128 177.422 176.300 -0.010 0.000 1.137 262 R CA 2.024 58.116 56.100 -0.014 0.000 0.945 262 R CB -0.183 30.111 30.300 -0.010 0.000 0.845 262 R HN 0.606 nan 8.270 nan 0.000 0.430 263 R N 1.779 122.273 120.500 -0.011 0.000 2.391 263 R HA 0.075 4.415 4.340 0.000 0.000 0.225 263 R C 0.125 176.418 176.300 -0.011 0.000 1.079 263 R CA 0.064 56.160 56.100 -0.007 0.000 1.147 263 R CB -0.220 30.075 30.300 -0.008 0.000 1.103 263 R HN 0.081 nan 8.270 nan 0.000 0.499 264 K N 2.620 123.010 120.400 -0.016 0.000 2.350 264 K HA 0.063 4.383 4.320 0.000 0.000 0.279 264 K C -1.392 175.197 176.600 -0.018 0.000 1.027 264 K CA -1.523 54.749 56.287 -0.026 0.000 0.969 264 K CB 0.859 33.339 32.500 -0.034 0.000 0.954 264 K HN -0.129 nan 8.250 nan 0.000 0.474 265 P HA -0.048 nan 4.420 nan 0.000 0.220 265 P C 0.625 177.874 177.300 -0.085 0.000 1.152 265 P CA 0.815 63.895 63.100 -0.034 0.000 0.812 265 P CB 0.262 31.926 31.700 -0.060 0.000 0.792 266 S N 0.017 115.636 115.700 -0.135 0.000 2.520 266 S HA -0.099 4.371 4.470 0.000 0.000 0.249 266 S C 1.994 176.575 174.600 -0.032 0.000 0.983 266 S CA 1.062 59.154 58.200 -0.179 0.000 0.958 266 S CB -0.753 62.371 63.200 -0.126 0.000 0.750 266 S HN 0.251 nan 8.310 nan 0.000 0.527 267 S N 2.039 117.757 115.700 0.029 0.000 2.336 267 S HA -0.147 4.323 4.470 0.000 0.000 0.214 267 S C 1.610 176.305 174.600 0.158 0.000 1.032 267 S CA 1.333 59.575 58.200 0.071 0.000 1.001 267 S CB -0.285 62.941 63.200 0.043 0.000 0.953 267 S HN 0.733 nan 8.310 nan 0.000 0.430 268 R N 1.011 121.648 120.500 0.228 0.000 2.400 268 R HA 0.070 4.410 4.340 0.000 0.000 0.207 268 R C -0.242 176.138 176.300 0.134 0.000 1.192 268 R CA 0.896 57.098 56.100 0.170 0.000 1.181 268 R CB -1.089 29.270 30.300 0.099 0.000 0.947 268 R HN 0.283 nan 8.270 nan 0.000 0.479 269 F N -0.193 119.706 119.950 -0.085 0.000 2.772 269 F HA 0.357 4.884 4.527 0.000 0.000 0.316 269 F C -0.100 175.640 175.800 -0.100 0.000 1.114 269 F CA -1.579 56.341 58.000 -0.134 0.000 1.191 269 F CB 0.237 39.122 39.000 -0.191 0.000 1.065 269 F HN 0.036 nan 8.300 nan 0.000 0.534 270 I N -1.209 119.416 120.570 0.093 0.000 3.237 270 I HA 0.679 4.849 4.170 0.000 0.000 0.308 270 I C -0.154 175.972 176.117 0.016 0.000 1.093 270 I CA -2.233 59.094 61.300 0.045 0.000 1.001 270 I CB 1.534 39.556 38.000 0.038 0.000 1.245 270 I HN 0.082 nan 8.210 nan 0.000 0.485 271 I N -0.605 119.971 120.570 0.011 0.000 2.698 271 I HA 0.805 4.975 4.170 0.000 0.000 0.307 271 I C -0.538 175.583 176.117 0.007 0.000 1.659 271 I CA -0.169 61.133 61.300 0.005 0.000 0.769 271 I CB -0.083 37.916 38.000 -0.003 0.000 1.928 271 I HN 0.987 nan 8.210 nan 0.000 0.550 272 A N 0.000 122.825 122.820 0.008 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.042 52.037 0.009 0.000 0.836 272 A CB 0.000 19.007 19.000 0.011 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486