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 3l3h_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRWEP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.990 177.300 -0.517 0.000 1.155 2 P CA 0.000 62.901 63.100 -0.332 0.000 0.800 2 P CB 0.000 31.570 31.700 -0.217 0.000 0.726 3 H N 0.544 119.437 119.070 -0.295 0.000 2.569 3 H HA 0.800 5.357 4.556 0.002 0.000 0.357 3 H C -0.150 175.071 175.328 -0.179 0.000 1.153 3 H CA -0.499 55.381 56.048 -0.281 0.000 1.193 3 H CB 2.614 32.087 29.762 -0.482 0.000 1.602 3 H HN 0.468 nan 8.280 nan 0.000 0.523 4 S N 1.964 117.675 115.700 0.018 0.000 2.541 4 S HA 0.521 4.993 4.470 0.002 0.000 0.271 4 S C -0.721 173.944 174.600 0.109 0.000 1.133 4 S CA -0.999 57.226 58.200 0.043 0.000 0.876 4 S CB 2.612 65.812 63.200 -0.000 0.000 1.105 4 S HN 0.599 nan 8.310 nan 0.000 0.470 5 M N 2.288 121.992 119.600 0.172 0.000 2.456 5 M HA 0.665 5.146 4.480 0.002 0.000 0.324 5 M C -1.391 175.101 176.300 0.320 0.000 1.124 5 M CA -0.414 55.050 55.300 0.273 0.000 0.959 5 M CB 1.447 34.263 32.600 0.359 0.000 1.692 5 M HN 0.756 nan 8.290 nan 0.000 0.444 6 R N 3.362 124.084 120.500 0.370 0.000 2.621 6 R HA 0.395 4.736 4.340 0.002 0.000 0.284 6 R C -2.140 174.436 176.300 0.461 0.000 0.998 6 R CA -0.556 55.821 56.100 0.462 0.000 0.895 6 R CB 1.809 32.414 30.300 0.509 0.000 1.195 6 R HN 0.715 nan 8.270 nan 0.000 0.450 7 Y N 1.884 122.489 120.300 0.508 0.000 2.334 7 Y HA 0.406 4.957 4.550 0.002 0.000 0.336 7 Y C -0.290 175.910 175.900 0.501 0.000 0.960 7 Y CA -0.536 57.832 58.100 0.447 0.000 1.164 7 Y CB 1.165 39.807 38.460 0.303 0.000 1.155 7 Y HN 0.345 nan 8.280 nan 0.000 0.478 8 F N 2.928 123.046 119.950 0.280 0.000 2.361 8 F HA 0.366 4.894 4.527 0.002 0.000 0.364 8 F C 0.111 175.977 175.800 0.110 0.000 1.120 8 F CA -1.301 56.821 58.000 0.204 0.000 1.102 8 F CB 0.785 39.948 39.000 0.271 0.000 1.183 8 F HN 0.398 nan 8.300 nan 0.000 0.476 9 E N 1.768 122.070 120.200 0.170 0.000 2.183 9 E HA 0.557 4.908 4.350 0.002 0.000 0.271 9 E C -0.745 175.813 176.600 -0.070 0.000 0.919 9 E CA -0.747 55.655 56.400 0.004 0.000 0.781 9 E CB 1.969 31.744 29.700 0.124 0.000 1.140 9 E HN 0.353 nan 8.360 nan 0.000 0.402 10 T N 1.307 115.731 114.554 -0.218 0.000 2.861 10 T HA 0.620 4.971 4.350 0.002 0.000 0.287 10 T C -1.046 173.531 174.700 -0.205 0.000 1.003 10 T CA -0.706 61.313 62.100 -0.135 0.000 0.977 10 T CB 1.509 70.344 68.868 -0.056 0.000 0.996 10 T HN 0.493 nan 8.240 nan 0.000 0.448 11 A N 2.598 125.373 122.820 -0.076 0.000 2.335 11 A HA 0.756 5.078 4.320 0.002 0.000 0.304 11 A C -0.832 176.823 177.584 0.117 0.000 1.118 11 A CA -0.632 51.432 52.037 0.044 0.000 0.757 11 A CB 0.984 20.060 19.000 0.126 0.000 1.188 11 A HN 0.668 nan 8.150 nan 0.000 0.460 12 V N 2.936 122.905 119.914 0.092 0.000 2.378 12 V HA 0.463 4.584 4.120 0.002 0.000 0.288 12 V C 0.618 176.766 176.094 0.090 0.000 1.016 12 V CA -0.425 61.921 62.300 0.076 0.000 0.840 12 V CB 1.483 33.323 31.823 0.029 0.000 0.994 12 V HN 1.049 nan 8.190 nan 0.000 0.431 13 S N 5.952 121.718 115.700 0.110 0.000 2.548 13 S HA 0.505 4.976 4.470 0.002 0.000 0.277 13 S C -0.098 174.543 174.600 0.068 0.000 1.315 13 S CA -0.682 57.584 58.200 0.110 0.000 1.050 13 S CB 0.569 63.864 63.200 0.158 0.000 0.918 13 S HN 0.699 nan 8.310 nan 0.000 0.497 14 R N 2.709 123.244 120.500 0.058 0.000 2.338 14 R HA 0.486 4.827 4.340 0.002 0.000 0.317 14 R C -2.816 173.506 176.300 0.037 0.000 0.968 14 R CA -2.013 54.108 56.100 0.035 0.000 0.849 14 R CB 1.113 31.430 30.300 0.029 0.000 1.128 14 R HN 0.507 nan 8.270 nan 0.000 0.448 15 P HA 0.172 nan 4.420 nan 0.000 0.296 15 P C -0.204 177.106 177.300 0.018 0.000 1.306 15 P CA -0.530 62.586 63.100 0.027 0.000 0.818 15 P CB 1.558 33.271 31.700 0.022 0.000 0.969 16 G N 3.826 112.638 108.800 0.019 0.000 4.637 16 G HA2 0.384 4.346 3.960 0.002 0.000 0.308 16 G HA3 0.384 4.346 3.960 0.002 0.000 0.308 16 G C -0.024 174.890 174.900 0.023 0.000 1.377 16 G CA -0.334 44.780 45.100 0.024 0.000 1.176 16 G HN 0.340 nan 8.290 nan 0.000 0.601 17 L N -0.396 120.842 121.223 0.025 0.000 2.453 17 L HA 0.314 4.655 4.340 0.002 0.000 0.261 17 L C 1.728 178.616 176.870 0.030 0.000 1.179 17 L CA -0.630 54.225 54.840 0.025 0.000 0.813 17 L CB 1.185 43.259 42.059 0.025 0.000 1.110 17 L HN 0.228 nan 8.230 nan 0.000 0.466 18 E N 0.616 120.832 120.200 0.027 0.000 2.046 18 E HA -0.080 4.272 4.350 0.002 0.000 0.190 18 E C 0.052 176.676 176.600 0.040 0.000 0.982 18 E CA 1.080 57.496 56.400 0.028 0.000 0.800 18 E CB 0.305 30.018 29.700 0.021 0.000 0.756 18 E HN 0.376 nan 8.360 nan 0.000 0.449 19 E N 2.087 122.314 120.200 0.045 0.000 2.259 19 E HA 0.195 4.546 4.350 0.002 0.000 0.281 19 E C -2.073 174.571 176.600 0.074 0.000 1.027 19 E CA -2.197 54.240 56.400 0.062 0.000 0.838 19 E CB 0.847 30.584 29.700 0.061 0.000 1.066 19 E HN 0.258 nan 8.360 nan 0.000 0.401 20 P HA 0.219 nan 4.420 nan 0.000 0.282 20 P C -0.375 176.995 177.300 0.115 0.000 1.287 20 P CA -0.624 62.542 63.100 0.111 0.000 0.792 20 P CB 1.046 32.837 31.700 0.150 0.000 1.163 21 R N 0.497 121.057 120.500 0.100 0.000 2.254 21 R HA 0.291 4.633 4.340 0.002 0.000 0.318 21 R C -1.260 175.121 176.300 0.135 0.000 1.031 21 R CA -0.490 55.665 56.100 0.090 0.000 0.905 21 R CB -0.012 30.307 30.300 0.032 0.000 1.050 21 R HN 0.509 nan 8.270 nan 0.000 0.456 22 Y N 5.608 125.923 120.300 0.024 0.000 2.328 22 Y HA 0.452 5.004 4.550 0.002 0.000 0.336 22 Y C -1.401 174.529 175.900 0.049 0.000 0.960 22 Y CA -0.988 57.120 58.100 0.012 0.000 1.134 22 Y CB 0.884 39.386 38.460 0.070 0.000 1.166 22 Y HN 0.494 nan 8.280 nan 0.000 0.464 23 I N 4.895 125.139 120.570 -0.543 0.000 2.436 23 I HA 0.410 4.582 4.170 0.002 0.000 0.289 23 I C -0.540 175.180 176.117 -0.663 0.000 1.010 23 I CA -0.371 60.647 61.300 -0.470 0.000 1.098 23 I CB 2.095 39.952 38.000 -0.239 0.000 1.266 23 I HN 0.560 nan 8.210 nan 0.000 0.434 24 S N 5.475 120.887 115.700 -0.481 0.000 2.519 24 S HA 0.791 5.263 4.470 0.002 0.000 0.309 24 S C -1.008 173.548 174.600 -0.073 0.000 1.100 24 S CA -0.480 57.582 58.200 -0.231 0.000 1.059 24 S CB 0.971 64.117 63.200 -0.089 0.000 1.008 24 S HN 0.314 nan 8.310 nan 0.000 0.478 25 V N 4.327 124.234 119.914 -0.011 0.000 2.444 25 V HA 0.684 4.806 4.120 0.002 0.000 0.294 25 V C 0.813 176.686 176.094 -0.369 0.000 1.022 25 V CA -0.657 61.512 62.300 -0.218 0.000 0.850 25 V CB 1.414 33.074 31.823 -0.271 0.000 0.992 25 V HN 0.954 nan 8.190 nan 0.000 0.426 26 G N 3.329 111.712 108.800 -0.696 0.000 2.348 26 G HA2 0.616 4.578 3.960 0.002 0.000 0.312 26 G HA3 0.616 4.578 3.960 0.002 0.000 0.312 26 G C -1.444 172.994 174.900 -0.771 0.000 1.126 26 G CA -0.218 44.235 45.100 -1.078 0.000 0.865 26 G HN 0.519 nan 8.290 nan 0.000 0.474 27 Y N 0.460 120.759 120.300 -0.003 0.000 2.462 27 Y HA 0.523 5.074 4.550 0.003 0.000 0.346 27 Y C -0.107 175.983 175.900 0.317 0.000 0.976 27 Y CA -0.890 57.333 58.100 0.204 0.000 1.044 27 Y CB 2.881 41.311 38.460 -0.050 0.000 1.230 27 Y HN 0.347 nan 8.280 nan 0.000 0.455 28 V N 2.561 122.726 119.914 0.419 0.000 2.444 28 V HA 0.239 4.360 4.120 0.002 0.000 0.294 28 V C -0.888 175.336 176.094 0.216 0.000 1.022 28 V CA -1.183 61.237 62.300 0.200 0.000 0.850 28 V CB 1.382 33.214 31.823 0.014 0.000 0.992 28 V HN 0.890 nan 8.190 nan 0.000 0.426 29 D N 3.981 124.465 120.400 0.140 0.000 2.686 29 D HA -0.240 4.402 4.640 0.002 0.000 0.235 29 D C 0.733 177.089 176.300 0.094 0.000 1.160 29 D CA 1.439 55.489 54.000 0.084 0.000 0.645 29 D CB -1.180 39.675 40.800 0.092 0.000 1.039 29 D HN 1.005 nan 8.370 nan 0.000 0.423 30 N N -2.796 115.953 118.700 0.081 0.000 2.828 30 N HA -0.306 4.436 4.740 0.002 0.000 0.248 30 N C 0.021 175.674 175.510 0.238 0.000 1.044 30 N CA 1.328 54.392 53.050 0.022 0.000 0.851 30 N CB -0.392 38.041 38.487 -0.090 0.000 1.136 30 N HN 0.340 nan 8.380 nan 0.000 0.572 31 K N 2.106 122.727 120.400 0.368 0.000 2.240 31 K HA 0.291 4.613 4.320 0.002 0.000 0.271 31 K C -0.492 176.362 176.600 0.423 0.000 1.018 31 K CA -0.589 55.954 56.287 0.427 0.000 0.874 31 K CB 1.030 33.797 32.500 0.445 0.000 1.098 31 K HN 0.191 nan 8.250 nan 0.000 0.458 32 E N 4.065 124.424 120.200 0.265 0.000 2.417 32 E HA -0.024 4.327 4.350 0.002 0.000 0.261 32 E C -0.279 176.314 176.600 -0.011 0.000 1.000 32 E CA 0.127 56.452 56.400 -0.125 0.000 0.919 32 E CB 0.258 29.813 29.700 -0.241 0.000 0.955 32 E HN 0.669 nan 8.360 nan 0.000 0.455 33 F N 3.754 123.541 119.950 -0.271 0.000 2.819 33 F HA 0.245 4.774 4.527 0.003 0.000 0.325 33 F C -0.496 175.152 175.800 -0.255 0.000 1.041 33 F CA -0.249 57.542 58.000 -0.347 0.000 1.184 33 F CB 0.304 39.035 39.000 -0.449 0.000 1.019 33 F HN 0.145 nan 8.300 nan 0.000 0.590 34 V N -0.280 119.085 119.914 -0.916 0.000 3.049 34 V HA 0.728 4.850 4.120 0.002 0.000 0.309 34 V C -1.008 174.917 176.094 -0.282 0.000 1.148 34 V CA -1.145 60.892 62.300 -0.438 0.000 0.990 34 V CB 1.901 33.550 31.823 -0.291 0.000 1.039 34 V HN 0.466 nan 8.190 nan 0.000 0.430 35 R N 2.215 122.674 120.500 -0.068 0.000 2.584 35 R HA 0.668 5.010 4.340 0.002 0.000 0.276 35 R C -2.544 173.660 176.300 -0.160 0.000 1.046 35 R CA -0.531 55.486 56.100 -0.138 0.000 0.906 35 R CB 2.335 32.519 30.300 -0.194 0.000 1.215 35 R HN 0.892 nan 8.270 nan 0.000 0.449 36 F N 3.279 122.935 119.950 -0.489 0.000 2.520 36 F HA 0.510 5.038 4.527 0.002 0.000 0.322 36 F C -1.260 174.324 175.800 -0.359 0.000 1.103 36 F CA -0.468 57.197 58.000 -0.559 0.000 0.926 36 F CB 1.842 40.231 39.000 -1.018 0.000 1.154 36 F HN 0.474 nan 8.300 nan 0.000 0.453 37 D N 2.415 122.230 120.400 -0.976 0.000 2.964 37 D HA 0.167 4.808 4.640 0.002 0.000 0.234 37 D C 0.102 175.930 176.300 -0.786 0.000 1.223 37 D CA -0.114 53.497 54.000 -0.648 0.000 0.889 37 D CB 2.359 42.932 40.800 -0.377 0.000 1.609 37 D HN 0.563 nan 8.370 nan 0.000 0.523 38 S N 2.092 117.563 115.700 -0.382 0.000 2.562 38 S HA -0.052 4.420 4.470 0.002 0.000 0.221 38 S C 0.980 175.502 174.600 -0.131 0.000 0.975 38 S CA 0.421 58.517 58.200 -0.175 0.000 0.918 38 S CB 0.276 63.548 63.200 0.120 0.000 0.772 38 S HN 0.327 nan 8.310 nan 0.000 0.531 39 D N 2.742 123.051 120.400 -0.151 0.000 2.123 39 D HA 0.247 4.888 4.640 0.002 0.000 0.200 39 D C 1.150 177.380 176.300 -0.116 0.000 0.976 39 D CA 1.012 54.948 54.000 -0.106 0.000 0.831 39 D CB -0.656 40.086 40.800 -0.097 0.000 0.974 39 D HN 0.598 nan 8.370 nan 0.000 0.469 40 A N 0.905 123.625 122.820 -0.167 0.000 2.555 40 A HA -0.097 4.225 4.320 0.002 0.000 0.233 40 A C 1.284 178.803 177.584 -0.108 0.000 1.060 40 A CA 0.182 52.131 52.037 -0.147 0.000 0.759 40 A CB 0.090 18.974 19.000 -0.194 0.000 0.995 40 A HN 0.151 nan 8.150 nan 0.000 0.506 41 E N 0.948 121.101 120.200 -0.078 0.000 2.097 41 E HA -0.169 4.182 4.350 0.002 0.000 0.196 41 E C -0.088 176.488 176.600 -0.040 0.000 1.000 41 E CA 1.315 57.685 56.400 -0.050 0.000 0.804 41 E CB -0.015 29.661 29.700 -0.040 0.000 0.740 41 E HN 0.652 nan 8.360 nan 0.000 0.454 42 N N 1.380 120.050 118.700 -0.050 0.000 2.800 42 N HA 0.170 4.912 4.740 0.002 0.000 0.240 42 N C -2.637 172.841 175.510 -0.053 0.000 1.096 42 N CA -1.169 51.864 53.050 -0.027 0.000 0.877 42 N CB 1.219 39.698 38.487 -0.012 0.000 1.138 42 N HN 0.024 nan 8.380 nan 0.000 0.509 43 P HA 0.093 nan 4.420 nan 0.000 0.263 43 P C -0.156 177.163 177.300 0.033 0.000 1.195 43 P CA 0.273 63.251 63.100 -0.203 0.000 0.762 43 P CB 1.069 32.688 31.700 -0.135 0.000 0.799 44 R N 2.337 122.802 120.500 -0.059 0.000 2.634 44 R HA 0.282 4.624 4.340 0.002 0.000 0.263 44 R C -1.068 175.408 176.300 0.294 0.000 1.060 44 R CA -0.736 55.524 56.100 0.265 0.000 0.898 44 R CB 1.043 31.422 30.300 0.131 0.000 1.253 44 R HN 0.242 nan 8.270 nan 0.000 0.461 45 Y N 2.194 122.777 120.300 0.470 0.000 2.544 45 Y HA 0.053 4.605 4.550 0.002 0.000 0.330 45 Y C 0.344 176.328 175.900 0.139 0.000 1.136 45 Y CA 0.884 59.217 58.100 0.388 0.000 1.417 45 Y CB 0.715 39.453 38.460 0.464 0.000 1.229 45 Y HN 0.260 nan 8.280 nan 0.000 0.532 46 E N 6.149 126.407 120.200 0.097 0.000 2.195 46 E HA 0.306 4.657 4.350 0.002 0.000 0.271 46 E C -2.659 173.791 176.600 -0.249 0.000 0.923 46 E CA -2.460 53.795 56.400 -0.241 0.000 0.790 46 E CB 1.293 30.865 29.700 -0.212 0.000 1.155 46 E HN 0.302 nan 8.360 nan 0.000 0.402 47 P HA 0.152 nan 4.420 nan 0.000 0.271 47 P C 0.227 177.412 177.300 -0.192 0.000 1.220 47 P CA -0.157 62.817 63.100 -0.209 0.000 0.768 47 P CB 0.924 32.476 31.700 -0.245 0.000 0.848 48 R N 1.124 121.515 120.500 -0.181 0.000 2.509 48 R HA 0.452 4.794 4.340 0.002 0.000 0.297 48 R C 0.094 176.273 176.300 -0.202 0.000 0.951 48 R CA -0.198 55.788 56.100 -0.189 0.000 1.103 48 R CB 0.923 31.104 30.300 -0.200 0.000 1.283 48 R HN 0.549 nan 8.270 nan 0.000 0.534 49 A N 0.672 123.305 122.820 -0.310 0.000 2.475 49 A HA 0.605 4.926 4.320 0.002 0.000 0.301 49 A C -2.236 175.066 177.584 -0.470 0.000 1.059 49 A CA -1.273 50.496 52.037 -0.447 0.000 0.710 49 A CB 1.861 20.370 19.000 -0.819 0.000 1.288 49 A HN -0.185 nan 8.150 nan 0.000 0.408 50 P HA -0.121 nan 4.420 nan 0.000 0.217 50 P C 1.187 178.474 177.300 -0.021 0.000 1.150 50 P CA 1.357 64.405 63.100 -0.086 0.000 0.832 50 P CB -0.046 31.674 31.700 0.035 0.000 0.787 51 W N -2.510 118.837 121.300 0.078 0.000 3.077 51 W HA 0.164 4.826 4.660 0.004 0.000 0.245 51 W C 0.580 177.171 176.519 0.120 0.000 1.316 51 W CA 0.136 57.534 57.345 0.088 0.000 1.537 51 W CB -1.226 28.279 29.460 0.076 0.000 1.131 51 W HN -0.068 nan 8.180 nan 0.000 0.695 52 M N 1.101 120.614 119.600 -0.145 0.000 2.502 52 M HA 0.025 4.507 4.480 0.002 0.000 0.243 52 M C 1.579 178.019 176.300 0.232 0.000 1.130 52 M CA 0.707 56.016 55.300 0.016 0.000 1.055 52 M CB -0.600 31.969 32.600 -0.051 0.000 1.457 52 M HN -0.008 nan 8.290 nan 0.000 0.488 53 E N 0.328 120.622 120.200 0.158 0.000 2.478 53 E HA -0.112 4.239 4.350 0.002 0.000 0.198 53 E C 1.618 178.335 176.600 0.195 0.000 1.046 53 E CA 0.482 56.990 56.400 0.179 0.000 0.870 53 E CB 0.001 29.753 29.700 0.087 0.000 0.818 53 E HN 0.621 nan 8.360 nan 0.000 0.527 54 Q N 0.541 120.451 119.800 0.185 0.000 2.167 54 Q HA -0.070 4.272 4.340 0.002 0.000 0.202 54 Q C 0.360 176.443 176.000 0.138 0.000 0.970 54 Q CA 0.634 56.531 55.803 0.156 0.000 0.855 54 Q CB 0.134 28.972 28.738 0.166 0.000 0.911 54 Q HN 0.212 nan 8.270 nan 0.000 0.438 55 E N 0.963 121.230 120.200 0.111 0.000 2.384 55 E HA 0.116 4.468 4.350 0.002 0.000 0.266 55 E C 0.216 176.915 176.600 0.164 0.000 1.012 55 E CA 0.129 56.530 56.400 0.001 0.000 0.901 55 E CB 0.597 29.999 29.700 -0.497 0.000 0.967 55 E HN 0.190 nan 8.360 nan 0.000 0.435 56 G N 2.769 111.655 108.800 0.144 0.000 2.611 56 G HA2 0.139 4.100 3.960 0.002 0.000 0.273 56 G HA3 0.139 4.100 3.960 0.002 0.000 0.273 56 G C -1.588 173.489 174.900 0.295 0.000 1.305 56 G CA -0.891 44.332 45.100 0.204 0.000 1.010 56 G HN 0.296 nan 8.290 nan 0.000 0.509 57 P HA -0.029 nan 4.420 nan 0.000 0.220 57 P C 1.305 178.769 177.300 0.273 0.000 1.148 57 P CA 1.161 64.468 63.100 0.345 0.000 0.803 57 P CB 0.178 32.011 31.700 0.222 0.000 0.782 58 E N -1.168 119.144 120.200 0.188 0.000 2.085 58 E HA -0.247 4.104 4.350 0.002 0.000 0.194 58 E C 1.971 178.630 176.600 0.098 0.000 0.994 58 E CA 1.136 57.617 56.400 0.134 0.000 0.801 58 E CB -1.499 28.273 29.700 0.119 0.000 0.743 58 E HN 0.328 nan 8.360 nan 0.000 0.453 59 Y N 0.051 120.303 120.300 -0.079 0.000 2.097 59 Y HA -0.272 4.280 4.550 0.002 0.000 0.282 59 Y C 1.742 177.469 175.900 -0.289 0.000 1.152 59 Y CA 1.807 59.742 58.100 -0.276 0.000 1.136 59 Y CB -0.424 37.735 38.460 -0.502 0.000 0.975 59 Y HN 0.065 nan 8.280 nan 0.000 0.498 60 W N 0.348 121.791 121.300 0.239 0.000 2.381 60 W HA -0.110 4.551 4.660 0.002 0.000 0.301 60 W C 2.478 179.036 176.519 0.066 0.000 1.205 60 W CA 1.095 58.533 57.345 0.156 0.000 1.285 60 W CB -0.534 29.056 29.460 0.217 0.000 1.133 60 W HN 0.133 nan 8.180 nan 0.000 0.521 61 E N 1.276 121.633 120.200 0.261 0.000 2.051 61 E HA -0.237 4.115 4.350 0.002 0.000 0.192 61 E C 2.157 178.794 176.600 0.063 0.000 0.991 61 E CA 1.670 58.165 56.400 0.159 0.000 0.799 61 E CB -0.333 29.447 29.700 0.133 0.000 0.748 61 E HN 0.150 nan 8.360 nan 0.000 0.449 62 R N -0.072 120.412 120.500 -0.027 0.000 2.075 62 R HA -0.122 4.219 4.340 0.002 0.000 0.232 62 R C 2.006 178.195 176.300 -0.186 0.000 1.126 62 R CA 1.519 57.555 56.100 -0.107 0.000 0.963 62 R CB -0.077 30.132 30.300 -0.152 0.000 0.858 62 R HN 0.145 nan 8.270 nan 0.000 0.435 63 E N -0.151 119.864 120.200 -0.309 0.000 2.072 63 E HA -0.121 4.231 4.350 0.002 0.000 0.191 63 E C 1.949 178.530 176.600 -0.031 0.000 0.985 63 E CA 1.723 57.867 56.400 -0.427 0.000 0.801 63 E CB -0.339 28.873 29.700 -0.814 0.000 0.750 63 E HN 0.381 nan 8.360 nan 0.000 0.452 64 T N 2.093 116.754 114.554 0.179 0.000 2.746 64 T HA -0.148 4.203 4.350 0.002 0.000 0.267 64 T C 1.792 176.529 174.700 0.062 0.000 1.039 64 T CA 1.034 63.279 62.100 0.241 0.000 1.142 64 T CB -0.082 68.960 68.868 0.291 0.000 0.866 64 T HN 0.113 nan 8.240 nan 0.000 0.444 65 Q N 1.012 120.829 119.800 0.029 0.000 2.124 65 Q HA -0.048 4.294 4.340 0.002 0.000 0.202 65 Q C 2.305 178.274 176.000 -0.051 0.000 0.977 65 Q CA 1.146 56.945 55.803 -0.006 0.000 0.850 65 Q CB -0.203 28.531 28.738 -0.008 0.000 0.901 65 Q HN 0.553 nan 8.270 nan 0.000 0.429 66 K N 0.237 120.588 120.400 -0.081 0.000 2.103 66 K HA -0.009 4.313 4.320 0.002 0.000 0.204 66 K C 2.087 178.618 176.600 -0.115 0.000 1.052 66 K CA 0.910 57.133 56.287 -0.107 0.000 0.945 66 K CB -0.060 32.342 32.500 -0.163 0.000 0.722 66 K HN 0.096 nan 8.250 nan 0.000 0.443 67 A N 2.106 124.842 122.820 -0.141 0.000 1.933 67 A HA -0.183 4.139 4.320 0.002 0.000 0.218 67 A C 1.907 179.252 177.584 -0.399 0.000 1.175 67 A CA 1.441 53.253 52.037 -0.375 0.000 0.628 67 A CB -0.257 18.064 19.000 -1.132 0.000 0.814 67 A HN 0.192 nan 8.150 nan 0.000 0.444 68 K N -0.758 119.510 120.400 -0.221 0.000 2.097 68 K HA -0.093 4.228 4.320 0.002 0.000 0.206 68 K C 2.094 178.645 176.600 -0.081 0.000 1.049 68 K CA 1.043 57.273 56.287 -0.096 0.000 0.933 68 K CB -0.381 32.112 32.500 -0.011 0.000 0.717 68 K HN 0.476 nan 8.250 nan 0.000 0.442 69 G N 1.040 109.793 108.800 -0.078 0.000 2.402 69 G HA2 -0.236 3.726 3.960 0.002 0.000 0.216 69 G HA3 -0.236 3.726 3.960 0.002 0.000 0.216 69 G C 1.411 176.304 174.900 -0.013 0.000 1.162 69 G CA 0.297 45.377 45.100 -0.034 0.000 0.777 69 G HN 0.158 nan 8.290 nan 0.000 0.539 70 Q N 0.465 120.206 119.800 -0.099 0.000 2.124 70 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 70 Q C 2.384 178.361 176.000 -0.038 0.000 0.977 70 Q CA 1.138 56.912 55.803 -0.047 0.000 0.850 70 Q CB -0.337 28.312 28.738 -0.147 0.000 0.901 70 Q HN 0.640 nan 8.270 nan 0.000 0.429 71 E N 0.312 120.303 120.200 -0.347 0.000 2.070 71 E HA -0.219 4.132 4.350 0.002 0.000 0.197 71 E C 2.072 178.712 176.600 0.067 0.000 1.004 71 E CA 1.123 57.402 56.400 -0.201 0.000 0.805 71 E CB 0.128 29.761 29.700 -0.111 0.000 0.744 71 E HN 0.318 nan 8.360 nan 0.000 0.451 72 Q N -0.466 119.375 119.800 0.068 0.000 2.079 72 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 72 Q C 1.843 177.918 176.000 0.125 0.000 0.974 72 Q CA 1.123 56.976 55.803 0.084 0.000 0.840 72 Q CB -0.713 28.057 28.738 0.053 0.000 0.898 72 Q HN 0.459 nan 8.270 nan 0.000 0.430 73 W N 0.591 121.883 121.300 -0.014 0.000 2.338 73 W HA -0.202 4.459 4.660 0.003 0.000 0.304 73 W C 1.732 178.210 176.519 -0.070 0.000 1.212 73 W CA 1.409 58.716 57.345 -0.063 0.000 1.264 73 W CB -0.347 29.043 29.460 -0.117 0.000 1.142 73 W HN 0.057 nan 8.180 nan 0.000 0.512 74 F N 0.011 120.187 119.950 0.378 0.000 2.234 74 F HA -0.084 4.444 4.527 0.002 0.000 0.299 74 F C 2.705 178.558 175.800 0.087 0.000 1.087 74 F CA 1.956 60.136 58.000 0.299 0.000 1.340 74 F CB -0.845 38.365 39.000 0.351 0.000 1.031 74 F HN -0.204 nan 8.300 nan 0.000 0.500 75 R N 0.523 121.155 120.500 0.220 0.000 2.070 75 R HA -0.144 4.198 4.340 0.002 0.000 0.233 75 R C 2.047 178.337 176.300 -0.015 0.000 1.137 75 R CA 1.939 58.099 56.100 0.101 0.000 0.945 75 R CB -0.615 29.732 30.300 0.078 0.000 0.845 75 R HN 0.163 nan 8.270 nan 0.000 0.430 76 V N 0.574 120.428 119.914 -0.100 0.000 2.343 76 V HA -0.210 3.912 4.120 0.002 0.000 0.247 76 V C 2.351 178.272 176.094 -0.288 0.000 1.051 76 V CA 2.097 64.279 62.300 -0.197 0.000 1.036 76 V CB -0.467 31.207 31.823 -0.248 0.000 0.654 76 V HN 0.367 nan 8.190 nan 0.000 0.451 77 S N -0.017 115.448 115.700 -0.392 0.000 2.368 77 S HA -0.117 4.355 4.470 0.002 0.000 0.225 77 S C 1.921 176.345 174.600 -0.293 0.000 1.030 77 S CA 1.473 59.399 58.200 -0.457 0.000 0.999 77 S CB -0.377 62.440 63.200 -0.637 0.000 0.844 77 S HN 0.456 nan 8.310 nan 0.000 0.459 78 L N 0.787 121.943 121.223 -0.113 0.000 2.083 78 L HA -0.080 4.261 4.340 0.002 0.000 0.209 78 L C 2.746 179.543 176.870 -0.122 0.000 1.083 78 L CA 1.140 55.965 54.840 -0.025 0.000 0.752 78 L CB -0.317 41.815 42.059 0.122 0.000 0.899 78 L HN 0.229 nan 8.230 nan 0.000 0.433 79 R N 0.016 120.428 120.500 -0.148 0.000 2.073 79 R HA -0.153 4.188 4.340 0.002 0.000 0.234 79 R C 2.079 178.201 176.300 -0.297 0.000 1.134 79 R CA 1.626 57.622 56.100 -0.173 0.000 0.952 79 R CB -0.084 30.130 30.300 -0.143 0.000 0.850 79 R HN 0.382 nan 8.270 nan 0.000 0.433 80 N N 0.633 119.087 118.700 -0.410 0.000 2.166 80 N HA -0.145 4.597 4.740 0.002 0.000 0.186 80 N C 1.750 176.632 175.510 -1.045 0.000 1.019 80 N CA 1.035 53.676 53.050 -0.682 0.000 0.856 80 N CB -0.181 37.909 38.487 -0.662 0.000 0.993 80 N HN 0.218 nan 8.380 nan 0.000 0.426 81 L N -0.191 120.588 121.223 -0.742 0.000 2.156 81 L HA -0.044 4.297 4.340 0.002 0.000 0.208 81 L C 2.051 178.705 176.870 -0.360 0.000 1.095 81 L CA 0.322 54.764 54.840 -0.663 0.000 0.770 81 L CB -0.259 41.264 42.059 -0.893 0.000 0.914 81 L HN 0.101 nan 8.230 nan 0.000 0.439 82 L N -0.147 120.900 121.223 -0.293 0.000 2.083 82 L HA -0.120 4.222 4.340 0.002 0.000 0.209 82 L C 2.282 179.086 176.870 -0.109 0.000 1.083 82 L CA 2.015 56.751 54.840 -0.173 0.000 0.752 82 L CB -0.821 41.140 42.059 -0.163 0.000 0.899 82 L HN 0.181 nan 8.230 nan 0.000 0.433 83 G N -2.393 106.292 108.800 -0.192 0.000 2.408 83 G HA2 -0.233 3.729 3.960 0.002 0.000 0.215 83 G HA3 -0.233 3.729 3.960 0.002 0.000 0.215 83 G C 1.281 176.165 174.900 -0.027 0.000 1.156 83 G CA 0.413 45.440 45.100 -0.121 0.000 0.793 83 G HN 0.327 nan 8.290 nan 0.000 0.535 84 Y N 0.265 120.456 120.300 -0.181 0.000 2.128 84 Y HA -0.079 4.472 4.550 0.002 0.000 0.284 84 Y C 2.156 177.855 175.900 -0.336 0.000 1.154 84 Y CA 0.262 58.176 58.100 -0.309 0.000 1.149 84 Y CB -0.888 37.291 38.460 -0.468 0.000 0.976 84 Y HN 0.308 nan 8.280 nan 0.000 0.505 85 Y N -0.034 120.320 120.300 0.090 0.000 2.466 85 Y HA 0.103 4.654 4.550 0.002 0.000 0.272 85 Y C 1.066 176.997 175.900 0.052 0.000 1.169 85 Y CA 0.085 58.231 58.100 0.078 0.000 1.285 85 Y CB -0.603 37.928 38.460 0.119 0.000 1.078 85 Y HN 0.224 nan 8.280 nan 0.000 0.523 86 N N 1.576 120.352 118.700 0.126 0.000 2.725 86 N HA -0.251 4.491 4.740 0.002 0.000 0.251 86 N C -0.919 174.647 175.510 0.094 0.000 1.031 86 N CA 0.005 53.103 53.050 0.080 0.000 0.720 86 N CB -0.634 37.891 38.487 0.063 0.000 0.930 86 N HN 0.525 nan 8.380 nan 0.000 0.543 87 Q N 0.807 120.661 119.800 0.090 0.000 2.241 87 Q HA 0.303 4.645 4.340 0.002 0.000 0.254 87 Q C 0.329 176.367 176.000 0.064 0.000 0.917 87 Q CA -0.533 55.323 55.803 0.089 0.000 0.919 87 Q CB 1.504 30.273 28.738 0.052 0.000 1.237 87 Q HN 0.448 nan 8.270 nan 0.000 0.434 88 S N 1.182 116.936 115.700 0.091 0.000 2.572 88 S HA 0.474 4.945 4.470 0.002 0.000 0.279 88 S C 0.140 174.803 174.600 0.104 0.000 1.341 88 S CA -0.688 57.557 58.200 0.076 0.000 1.043 88 S CB 0.936 64.177 63.200 0.067 0.000 0.887 88 S HN 0.658 nan 8.310 nan 0.000 0.516 89 A N 1.870 124.732 122.820 0.070 0.000 2.366 89 A HA 0.631 4.953 4.320 0.002 0.000 0.249 89 A C 1.079 178.710 177.584 0.077 0.000 1.084 89 A CA -0.053 52.031 52.037 0.079 0.000 0.794 89 A CB -1.001 18.025 19.000 0.043 0.000 1.034 89 A HN 2.594 nan 8.150 nan 0.000 0.491 90 G N -0.483 108.362 108.800 0.076 0.000 2.929 90 G HA2 0.558 4.519 3.960 0.002 0.000 0.335 90 G HA3 0.558 4.519 3.960 0.002 0.000 0.335 90 G C 0.576 175.501 174.900 0.042 0.000 1.054 90 G CA 0.179 45.307 45.100 0.048 0.000 1.067 90 G HN 2.974 nan 8.290 nan 0.000 0.472 91 G N -0.239 108.567 108.800 0.011 0.000 2.462 91 G HA2 0.613 4.574 3.960 0.002 0.000 0.424 91 G HA3 0.613 4.574 3.960 0.002 0.000 0.424 91 G C -0.139 174.648 174.900 -0.189 0.000 1.573 91 G CA 0.209 45.256 45.100 -0.088 0.000 0.913 91 G HN 2.222 nan 8.290 nan 0.000 0.672 92 S N 2.397 117.939 115.700 -0.263 0.000 2.537 92 S HA 0.812 5.284 4.470 0.002 0.000 0.275 92 S C -0.067 174.254 174.600 -0.465 0.000 1.272 92 S CA -0.729 57.339 58.200 -0.219 0.000 1.050 92 S CB 1.344 64.477 63.200 -0.112 0.000 0.961 92 S HN 0.721 nan 8.310 nan 0.000 0.496 93 H N 0.905 119.959 119.070 -0.027 0.000 2.797 93 H HA 0.616 5.173 4.556 0.002 0.000 0.372 93 H C -0.344 174.945 175.328 -0.065 0.000 1.168 93 H CA -0.689 55.297 56.048 -0.103 0.000 1.163 93 H CB 2.073 31.803 29.762 -0.052 0.000 1.778 93 H HN 0.837 nan 8.280 nan 0.000 0.551 94 T N -0.006 114.520 114.554 -0.047 0.000 2.824 94 T HA 0.465 4.816 4.350 0.002 0.000 0.282 94 T C -0.675 174.108 174.700 0.137 0.000 0.993 94 T CA -0.901 61.220 62.100 0.036 0.000 0.967 94 T CB 1.334 70.197 68.868 -0.007 0.000 0.960 94 T HN 0.216 nan 8.240 nan 0.000 0.441 95 L N 2.492 123.895 121.223 0.301 0.000 2.333 95 L HA 0.604 4.945 4.340 0.002 0.000 0.280 95 L C -0.600 176.547 176.870 0.463 0.000 1.004 95 L CA -0.258 54.861 54.840 0.465 0.000 0.820 95 L CB 1.737 44.156 42.059 0.600 0.000 1.247 95 L HN 0.859 nan 8.230 nan 0.000 0.416 96 Q N 3.358 123.415 119.800 0.429 0.000 2.387 96 Q HA 0.624 4.966 4.340 0.002 0.000 0.273 96 Q C -1.474 174.718 176.000 0.321 0.000 1.089 96 Q CA -0.687 55.299 55.803 0.306 0.000 0.824 96 Q CB 2.674 31.506 28.738 0.158 0.000 1.367 96 Q HN 0.658 nan 8.270 nan 0.000 0.443 97 Q N 1.843 121.737 119.800 0.157 0.000 2.309 97 Q HA 0.502 4.844 4.340 0.002 0.000 0.273 97 Q C -1.783 174.114 176.000 -0.171 0.000 1.040 97 Q CA -0.390 55.355 55.803 -0.095 0.000 0.834 97 Q CB 1.852 30.601 28.738 0.018 0.000 1.345 97 Q HN 0.619 nan 8.270 nan 0.000 0.414 98 M N 2.423 121.852 119.600 -0.284 0.000 2.190 98 M HA 0.468 4.949 4.480 0.002 0.000 0.312 98 M C -1.128 175.125 176.300 -0.079 0.000 0.990 98 M CA -0.470 54.669 55.300 -0.268 0.000 0.927 98 M CB 2.161 34.495 32.600 -0.442 0.000 1.571 98 M HN 0.518 nan 8.290 nan 0.000 0.427 99 S N 1.253 117.015 115.700 0.103 0.000 2.566 99 S HA 1.020 5.491 4.470 0.002 0.000 0.298 99 S C -0.051 174.771 174.600 0.369 0.000 1.083 99 S CA -0.713 57.613 58.200 0.210 0.000 0.978 99 S CB 2.317 65.635 63.200 0.196 0.000 1.073 99 S HN 1.024 nan 8.310 nan 0.000 0.491 100 G N -0.269 108.777 108.800 0.410 0.000 2.369 100 G HA2 0.392 4.354 3.960 0.002 0.000 0.293 100 G HA3 0.392 4.354 3.960 0.002 0.000 0.293 100 G C -1.179 173.944 174.900 0.372 0.000 1.301 100 G CA -0.231 45.121 45.100 0.421 0.000 0.913 100 G HN 1.508 nan 8.290 nan 0.000 0.540 101 c N -0.907 117.876 118.600 0.304 0.000 2.898 101 c HA 0.893 5.465 4.570 0.002 0.000 0.304 101 c C -1.107 173.109 174.090 0.210 0.000 1.237 101 c CA -1.257 55.230 56.329 0.262 0.000 1.529 101 c CB 1.638 44.246 42.510 0.164 0.000 2.021 101 c HN 0.762 nan 8.230 nan 0.000 0.474 102 D N 1.227 121.754 120.400 0.213 0.000 2.248 102 D HA 0.724 5.365 4.640 0.002 0.000 0.246 102 D C -0.548 175.783 176.300 0.051 0.000 1.027 102 D CA -0.134 53.940 54.000 0.124 0.000 0.853 102 D CB 1.702 42.612 40.800 0.184 0.000 1.243 102 D HN 0.612 nan 8.370 nan 0.000 0.462 103 L N 0.993 122.197 121.223 -0.031 0.000 2.334 103 L HA 0.630 4.972 4.340 0.002 0.000 0.276 103 L C 1.209 178.008 176.870 -0.117 0.000 1.014 103 L CA -0.924 53.861 54.840 -0.092 0.000 0.815 103 L CB 1.808 43.716 42.059 -0.252 0.000 1.268 103 L HN 0.336 nan 8.230 nan 0.000 0.428 104 G N 0.137 108.893 108.800 -0.073 0.000 2.535 104 G HA2 0.216 4.178 3.960 0.002 0.000 0.282 104 G HA3 0.216 4.178 3.960 0.002 0.000 0.282 104 G C 0.966 175.808 174.900 -0.097 0.000 1.350 104 G CA 0.252 45.315 45.100 -0.061 0.000 1.039 104 G HN 0.723 nan 8.290 nan 0.000 0.509 105 S N -0.447 115.234 115.700 -0.031 0.000 2.402 105 S HA -0.139 4.333 4.470 0.002 0.000 0.229 105 S C 1.504 176.203 174.600 0.165 0.000 1.021 105 S CA 1.630 59.846 58.200 0.027 0.000 0.974 105 S CB -0.207 63.015 63.200 0.037 0.000 0.800 105 S HN 0.661 nan 8.310 nan 0.000 0.484 106 D N -0.866 119.622 120.400 0.147 0.000 2.338 106 D HA -0.101 4.540 4.640 0.002 0.000 0.239 106 D C 0.053 176.556 176.300 0.337 0.000 1.095 106 D CA -0.072 54.054 54.000 0.211 0.000 0.888 106 D CB -0.938 39.936 40.800 0.123 0.000 0.899 106 D HN 0.578 nan 8.370 nan 0.000 0.525 107 W N 0.390 121.723 121.300 0.055 0.000 2.612 107 W HA -0.281 4.378 4.660 -0.000 0.000 0.266 107 W C 0.698 177.275 176.519 0.097 0.000 1.034 107 W CA 0.366 57.750 57.345 0.065 0.000 0.531 107 W CB -1.654 27.848 29.460 0.070 0.000 2.052 107 W HN 0.017 nan 8.180 nan 0.000 1.427 108 R N 0.585 121.221 120.500 0.227 0.000 2.774 108 R HA 0.286 4.627 4.340 0.002 0.000 0.269 108 R C 0.389 176.754 176.300 0.109 0.000 1.068 108 R CA -0.620 55.572 56.100 0.153 0.000 1.180 108 R CB 0.002 30.361 30.300 0.098 0.000 1.077 108 R HN -0.010 nan 8.270 nan 0.000 0.513 109 L N 2.827 124.106 121.223 0.093 0.000 2.534 109 L HA -0.076 4.266 4.340 0.002 0.000 0.271 109 L C 0.906 177.801 176.870 0.043 0.000 1.178 109 L CA 0.569 55.450 54.840 0.067 0.000 0.907 109 L CB 0.421 42.514 42.059 0.057 0.000 1.164 109 L HN 0.540 nan 8.230 nan 0.000 0.482 110 L N 4.787 126.033 121.223 0.039 0.000 2.189 110 L HA 0.276 4.617 4.340 0.002 0.000 0.199 110 L C 0.769 177.650 176.870 0.018 0.000 1.074 110 L CA 0.982 55.839 54.840 0.028 0.000 0.783 110 L CB -0.089 41.988 42.059 0.030 0.000 0.955 110 L HN 0.880 nan 8.230 nan 0.000 0.460 111 R N -1.469 119.054 120.500 0.037 0.000 2.663 111 R HA 0.476 4.817 4.340 0.002 0.000 0.267 111 R C -0.920 175.379 176.300 -0.001 0.000 1.038 111 R CA -0.203 55.875 56.100 -0.038 0.000 0.886 111 R CB 1.666 31.900 30.300 -0.111 0.000 1.249 111 R HN 0.183 nan 8.270 nan 0.000 0.463 112 G N 1.423 110.154 108.800 -0.114 0.000 2.417 112 G HA2 0.582 4.544 3.960 0.002 0.000 0.334 112 G HA3 0.582 4.544 3.960 0.002 0.000 0.334 112 G C -1.756 173.020 174.900 -0.207 0.000 1.150 112 G CA -0.269 44.819 45.100 -0.019 0.000 0.923 112 G HN 0.377 nan 8.290 nan 0.000 0.485 113 Y N -0.220 120.117 120.300 0.062 0.000 2.406 113 Y HA 0.601 5.152 4.550 0.002 0.000 0.340 113 Y C -0.455 175.459 175.900 0.024 0.000 0.975 113 Y CA -0.829 57.295 58.100 0.040 0.000 1.056 113 Y CB 2.708 41.201 38.460 0.056 0.000 1.210 113 Y HN 0.505 nan 8.280 nan 0.000 0.448 114 L N 5.361 126.644 121.223 0.100 0.000 2.580 114 L HA 0.529 4.871 4.340 0.002 0.000 0.266 114 L C -1.577 175.324 176.870 0.052 0.000 0.955 114 L CA -0.291 54.550 54.840 0.000 0.000 0.886 114 L CB 1.555 43.555 42.059 -0.098 0.000 1.263 114 L HN 0.741 nan 8.230 nan 0.000 0.406 115 Q N 3.271 123.038 119.800 -0.055 0.000 2.418 115 Q HA 0.649 4.991 4.340 0.002 0.000 0.282 115 Q C -1.766 174.168 176.000 -0.110 0.000 1.044 115 Q CA -0.773 55.079 55.803 0.081 0.000 0.813 115 Q CB 2.435 31.245 28.738 0.120 0.000 1.428 115 Q HN 0.438 nan 8.270 nan 0.000 0.402 116 F N 0.186 120.312 119.950 0.294 0.000 2.577 116 F HA 0.859 5.387 4.527 0.003 0.000 0.318 116 F C -0.487 175.519 175.800 0.344 0.000 1.065 116 F CA -0.710 57.497 58.000 0.345 0.000 0.929 116 F CB 2.642 41.922 39.000 0.467 0.000 1.237 116 F HN 0.812 nan 8.300 nan 0.000 0.468 117 A N 1.805 124.922 122.820 0.496 0.000 2.422 117 A HA 0.681 5.003 4.320 0.002 0.000 0.302 117 A C -2.422 175.392 177.584 0.382 0.000 1.041 117 A CA -0.578 51.696 52.037 0.394 0.000 0.708 117 A CB 1.065 20.210 19.000 0.242 0.000 1.257 117 A HN 0.663 nan 8.150 nan 0.000 0.414 118 Y N 1.790 122.195 120.300 0.175 0.000 2.328 118 Y HA 0.436 4.988 4.550 0.002 0.000 0.336 118 Y C 0.485 176.409 175.900 0.040 0.000 0.960 118 Y CA -0.544 57.589 58.100 0.054 0.000 1.134 118 Y CB 1.027 39.442 38.460 -0.075 0.000 1.166 118 Y HN 0.916 nan 8.280 nan 0.000 0.464 119 E N 3.477 123.457 120.200 -0.367 0.000 2.791 119 E HA -0.251 4.101 4.350 0.002 0.000 0.271 119 E C 1.025 177.573 176.600 -0.086 0.000 1.044 119 E CA 1.151 57.382 56.400 -0.282 0.000 0.814 119 E CB -1.771 27.718 29.700 -0.351 0.000 1.400 119 E HN 1.300 nan 8.360 nan 0.000 0.423 120 G N -0.109 108.686 108.800 -0.008 0.000 2.143 120 G HA2 -0.364 3.597 3.960 0.002 0.000 0.249 120 G HA3 -0.364 3.597 3.960 0.002 0.000 0.249 120 G C 0.188 175.126 174.900 0.063 0.000 0.981 120 G CA 0.612 45.731 45.100 0.032 0.000 0.665 120 G HN 0.312 nan 8.290 nan 0.000 0.528 121 R N 0.566 121.123 120.500 0.095 0.000 2.562 121 R HA 0.440 4.782 4.340 0.002 0.000 0.298 121 R C -0.645 175.777 176.300 0.204 0.000 0.961 121 R CA -0.996 55.180 56.100 0.127 0.000 0.881 121 R CB 1.038 31.407 30.300 0.115 0.000 1.159 121 R HN 0.115 nan 8.270 nan 0.000 0.450 122 D N 2.208 122.719 120.400 0.184 0.000 2.658 122 D HA -0.162 4.479 4.640 0.002 0.000 0.230 122 D C -0.127 176.356 176.300 0.305 0.000 1.118 122 D CA 1.031 55.166 54.000 0.225 0.000 0.848 122 D CB 0.495 41.392 40.800 0.161 0.000 1.160 122 D HN 0.491 nan 8.370 nan 0.000 0.497 123 Y N 3.287 123.731 120.300 0.239 0.000 2.543 123 Y HA 0.347 4.898 4.550 0.002 0.000 0.249 123 Y C 0.349 176.374 175.900 0.209 0.000 1.081 123 Y CA 0.071 58.315 58.100 0.240 0.000 1.336 123 Y CB 0.463 39.099 38.460 0.294 0.000 1.208 123 Y HN 0.403 nan 8.280 nan 0.000 0.502 124 I N 1.072 121.851 120.570 0.349 0.000 2.647 124 I HA 0.682 4.854 4.170 0.002 0.000 0.295 124 I C -1.521 174.925 176.117 0.548 0.000 1.078 124 I CA -0.973 60.498 61.300 0.285 0.000 1.048 124 I CB 1.872 39.942 38.000 0.116 0.000 1.239 124 I HN 0.304 nan 8.210 nan 0.000 0.421 125 A N 6.478 129.584 122.820 0.478 0.000 2.475 125 A HA 0.702 5.023 4.320 0.002 0.000 0.301 125 A C -1.800 176.010 177.584 0.377 0.000 1.059 125 A CA -0.549 51.745 52.037 0.428 0.000 0.710 125 A CB 1.691 20.838 19.000 0.245 0.000 1.288 125 A HN 0.620 nan 8.150 nan 0.000 0.408 126 L N 1.679 122.989 121.223 0.145 0.000 2.292 126 L HA 0.433 4.774 4.340 0.002 0.000 0.284 126 L C 0.075 176.831 176.870 -0.190 0.000 1.065 126 L CA -0.154 54.508 54.840 -0.296 0.000 0.806 126 L CB 0.513 42.226 42.059 -0.576 0.000 1.175 126 L HN 0.766 nan 8.230 nan 0.000 0.431 127 N N 2.246 120.818 118.700 -0.213 0.000 2.288 127 N HA 0.014 4.755 4.740 0.002 0.000 0.237 127 N C 0.769 176.176 175.510 -0.172 0.000 1.311 127 N CA 0.058 53.022 53.050 -0.143 0.000 0.909 127 N CB 0.255 38.679 38.487 -0.106 0.000 1.167 127 N HN 0.713 nan 8.380 nan 0.000 0.476 128 E N -0.141 119.970 120.200 -0.149 0.000 2.204 128 E HA -0.208 4.143 4.350 0.002 0.000 0.195 128 E C 0.409 176.934 176.600 -0.126 0.000 0.990 128 E CA 1.086 57.389 56.400 -0.163 0.000 0.821 128 E CB 0.040 29.660 29.700 -0.133 0.000 0.750 128 E HN 0.633 nan 8.360 nan 0.000 0.477 129 D N 0.200 120.536 120.400 -0.106 0.000 2.312 129 D HA -0.187 4.454 4.640 0.002 0.000 0.211 129 D C 1.081 177.325 176.300 -0.093 0.000 0.964 129 D CA 0.496 54.446 54.000 -0.083 0.000 0.877 129 D CB -0.335 40.427 40.800 -0.064 0.000 0.924 129 D HN 0.373 nan 8.370 nan 0.000 0.515 130 L N -1.689 119.451 121.223 -0.138 0.000 4.040 130 L HA -0.286 4.056 4.340 0.002 0.000 0.410 130 L C 1.073 177.850 176.870 -0.155 0.000 1.187 130 L CA 0.895 55.643 54.840 -0.152 0.000 0.956 130 L CB -1.777 40.235 42.059 -0.078 0.000 2.022 130 L HN 0.142 nan 8.230 nan 0.000 0.897 131 K N -1.265 119.029 120.400 -0.176 0.000 2.493 131 K HA 0.189 4.511 4.320 0.002 0.000 0.201 131 K C 0.840 177.339 176.600 -0.170 0.000 1.355 131 K CA 0.921 57.139 56.287 -0.116 0.000 0.953 131 K CB 0.828 33.304 32.500 -0.040 0.000 1.316 131 K HN 0.427 nan 8.250 nan 0.000 0.522 132 T N -1.290 113.139 114.554 -0.209 0.000 2.945 132 T HA 0.506 4.857 4.350 0.002 0.000 0.286 132 T C -0.939 173.614 174.700 -0.245 0.000 1.025 132 T CA -0.775 61.254 62.100 -0.119 0.000 1.039 132 T CB 1.108 69.973 68.868 -0.006 0.000 1.068 132 T HN 0.068 nan 8.240 nan 0.000 0.497 133 W N 0.548 121.906 121.300 0.097 0.000 2.573 133 W HA 0.541 5.203 4.660 0.004 0.000 0.326 133 W C -0.154 176.400 176.519 0.059 0.000 1.049 133 W CA -0.691 56.721 57.345 0.110 0.000 1.220 133 W CB 1.779 31.333 29.460 0.157 0.000 1.373 133 W HN 0.571 nan 8.180 nan 0.000 0.507 134 T N 2.871 117.591 114.554 0.277 0.000 2.758 134 T HA 0.663 5.015 4.350 0.002 0.000 0.285 134 T C -0.275 174.510 174.700 0.142 0.000 0.981 134 T CA -0.379 61.817 62.100 0.161 0.000 0.965 134 T CB 0.729 69.662 68.868 0.108 0.000 0.927 134 T HN 0.473 nan 8.240 nan 0.000 0.448 135 A N 1.981 124.831 122.820 0.049 0.000 2.330 135 A HA 0.809 5.131 4.320 0.002 0.000 0.327 135 A C 0.971 178.522 177.584 -0.055 0.000 1.155 135 A CA -0.634 51.366 52.037 -0.061 0.000 0.803 135 A CB 1.036 19.941 19.000 -0.159 0.000 1.208 135 A HN 0.900 nan 8.150 nan 0.000 0.477 136 A N 1.138 123.916 122.820 -0.071 0.000 2.063 136 A HA 0.262 4.583 4.320 0.002 0.000 0.211 136 A C 0.735 178.308 177.584 -0.017 0.000 1.177 136 A CA 0.834 52.866 52.037 -0.009 0.000 0.759 136 A CB 0.065 19.096 19.000 0.051 0.000 0.857 136 A HN 0.768 nan 8.150 nan 0.000 0.468 137 D N -1.668 118.688 120.400 -0.074 0.000 2.392 137 D HA 0.383 5.024 4.640 0.002 0.000 0.246 137 D C 0.917 177.145 176.300 -0.119 0.000 1.013 137 D CA -0.535 53.449 54.000 -0.027 0.000 0.993 137 D CB 1.195 42.058 40.800 0.104 0.000 1.219 137 D HN -0.052 nan 8.370 nan 0.000 0.538 138 M N 0.815 120.358 119.600 -0.095 0.000 2.175 138 M HA -0.090 4.392 4.480 0.002 0.000 0.264 138 M C 1.919 178.054 176.300 -0.275 0.000 1.063 138 M CA 1.030 56.236 55.300 -0.157 0.000 1.119 138 M CB -1.065 31.465 32.600 -0.117 0.000 1.377 138 M HN 0.459 nan 8.290 nan 0.000 0.415 139 A N 0.413 123.036 122.820 -0.329 0.000 1.902 139 A HA 0.031 4.353 4.320 0.002 0.000 0.217 139 A C 2.415 179.694 177.584 -0.508 0.000 1.181 139 A CA 1.916 53.644 52.037 -0.515 0.000 0.623 139 A CB -0.842 17.734 19.000 -0.706 0.000 0.818 139 A HN 0.480 nan 8.150 nan 0.000 0.443 140 A N -0.976 121.524 122.820 -0.533 0.000 2.019 140 A HA -0.167 4.155 4.320 0.002 0.000 0.219 140 A C 2.059 179.298 177.584 -0.575 0.000 1.164 140 A CA 1.477 52.964 52.037 -0.917 0.000 0.644 140 A CB -0.418 17.931 19.000 -1.084 0.000 0.805 140 A HN 0.560 nan 8.150 nan 0.000 0.449 141 Q N -0.323 119.232 119.800 -0.408 0.000 2.124 141 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 141 Q C 2.072 177.858 176.000 -0.356 0.000 0.977 141 Q CA 1.347 56.964 55.803 -0.310 0.000 0.850 141 Q CB -0.374 28.230 28.738 -0.225 0.000 0.901 141 Q HN 0.802 nan 8.270 nan 0.000 0.429 142 I N 0.458 120.754 120.570 -0.457 0.000 2.226 142 I HA -0.253 3.918 4.170 0.002 0.000 0.245 142 I C 2.193 178.004 176.117 -0.510 0.000 1.100 142 I CA 1.286 62.284 61.300 -0.502 0.000 1.374 142 I CB -0.461 37.081 38.000 -0.764 0.000 1.057 142 I HN 0.131 nan 8.210 nan 0.000 0.413 143 T N 0.302 114.499 114.554 -0.595 0.000 2.737 143 T HA -0.200 4.152 4.350 0.002 0.000 0.265 143 T C 2.007 176.163 174.700 -0.906 0.000 1.038 143 T CA 1.313 62.937 62.100 -0.794 0.000 1.144 143 T CB -0.291 68.103 68.868 -0.789 0.000 0.866 143 T HN 0.312 nan 8.240 nan 0.000 0.434 144 R N 1.066 121.191 120.500 -0.626 0.000 2.083 144 R HA -0.079 4.262 4.340 0.002 0.000 0.237 144 R C 2.505 178.642 176.300 -0.273 0.000 1.137 144 R CA 1.487 57.332 56.100 -0.425 0.000 0.951 144 R CB -0.101 30.084 30.300 -0.190 0.000 0.851 144 R HN 0.310 nan 8.270 nan 0.000 0.434 145 R N 0.134 120.495 120.500 -0.232 0.000 2.148 145 R HA -0.054 4.287 4.340 0.002 0.000 0.227 145 R C 2.390 178.618 176.300 -0.120 0.000 1.103 145 R CA 1.146 57.166 56.100 -0.133 0.000 0.983 145 R CB -0.091 30.129 30.300 -0.132 0.000 0.874 145 R HN 0.219 nan 8.270 nan 0.000 0.451 146 K N -0.215 120.054 120.400 -0.218 0.000 2.025 146 K HA -0.142 4.179 4.320 0.002 0.000 0.207 146 K C 1.684 178.304 176.600 0.034 0.000 1.049 146 K CA 1.155 57.355 56.287 -0.146 0.000 0.933 146 K CB -0.004 32.335 32.500 -0.269 0.000 0.714 146 K HN 0.240 nan 8.250 nan 0.000 0.438 147 W N 1.603 122.783 121.300 -0.201 0.000 2.678 147 W HA 0.005 4.666 4.660 0.002 0.000 0.256 147 W C 1.624 178.140 176.519 -0.003 0.000 1.280 147 W CA 0.249 57.486 57.345 -0.181 0.000 1.345 147 W CB -0.531 28.607 29.460 -0.537 0.000 1.118 147 W HN 0.256 nan 8.180 nan 0.000 0.629 148 E N 0.050 120.368 120.200 0.196 0.000 2.106 148 E HA -0.197 4.155 4.350 0.002 0.000 0.192 148 E C 1.983 178.674 176.600 0.152 0.000 0.984 148 E CA 1.201 57.728 56.400 0.213 0.000 0.806 148 E CB -0.085 29.706 29.700 0.153 0.000 0.750 148 E HN 0.374 nan 8.360 nan 0.000 0.458 149 Q N 0.095 119.958 119.800 0.105 0.000 2.049 149 Q HA -0.099 4.243 4.340 0.002 0.000 0.198 149 Q C 2.303 178.359 176.000 0.094 0.000 0.971 149 Q CA 1.665 57.515 55.803 0.078 0.000 0.833 149 Q CB 0.005 28.769 28.738 0.044 0.000 0.896 149 Q HN 0.190 nan 8.270 nan 0.000 0.434 150 S N -0.655 115.119 115.700 0.124 0.000 2.522 150 S HA 0.100 4.572 4.470 0.002 0.000 0.227 150 S C 1.411 176.079 174.600 0.113 0.000 0.986 150 S CA 0.338 58.604 58.200 0.111 0.000 0.929 150 S CB 0.032 63.311 63.200 0.130 0.000 0.769 150 S HN 0.511 nan 8.310 nan 0.000 0.529 151 G N 1.055 109.952 108.800 0.162 0.000 2.273 151 G HA2 -0.172 3.789 3.960 0.002 0.000 0.280 151 G HA3 -0.172 3.789 3.960 0.002 0.000 0.280 151 G C 0.821 175.833 174.900 0.185 0.000 1.047 151 G CA 0.239 45.445 45.100 0.177 0.000 0.869 151 G HN 1.133 nan 8.290 nan 0.000 0.502 152 A N -0.348 122.606 122.820 0.223 0.000 1.972 152 A HA 0.330 4.652 4.320 0.002 0.000 0.219 152 A C 2.814 180.601 177.584 0.338 0.000 1.169 152 A CA 2.201 54.321 52.037 0.138 0.000 0.635 152 A CB -0.601 18.336 19.000 -0.104 0.000 0.810 152 A HN 1.916 nan 8.150 nan 0.000 0.446 153 A N 0.098 123.259 122.820 0.568 0.000 1.978 153 A HA -0.214 4.107 4.320 0.002 0.000 0.220 153 A C 1.843 179.568 177.584 0.235 0.000 1.170 153 A CA 1.760 54.066 52.037 0.449 0.000 0.636 153 A CB -0.513 18.616 19.000 0.216 0.000 0.810 153 A HN 0.666 nan 8.150 nan 0.000 0.448 154 E N -1.587 118.714 120.200 0.169 0.000 2.110 154 E HA -0.225 4.126 4.350 0.002 0.000 0.193 154 E C 1.878 178.517 176.600 0.065 0.000 0.988 154 E CA 1.304 57.762 56.400 0.097 0.000 0.804 154 E CB -0.284 29.465 29.700 0.081 0.000 0.745 154 E HN 0.906 nan 8.360 nan 0.000 0.458 155 H N -0.560 118.462 119.070 -0.080 0.000 2.353 155 H HA -0.152 4.406 4.556 0.003 0.000 0.300 155 H C 1.356 176.570 175.328 -0.190 0.000 1.090 155 H CA 1.690 57.611 56.048 -0.212 0.000 1.327 155 H CB 0.020 29.526 29.762 -0.427 0.000 1.383 155 H HN 0.165 nan 8.280 nan 0.000 0.508 156 Y N 0.413 120.766 120.300 0.088 0.000 2.286 156 Y HA -0.014 4.537 4.550 0.002 0.000 0.293 156 Y C 2.647 178.584 175.900 0.063 0.000 1.124 156 Y CA 1.162 59.302 58.100 0.067 0.000 1.178 156 Y CB -0.275 38.254 38.460 0.115 0.000 1.010 156 Y HN 0.152 nan 8.280 nan 0.000 0.536 157 K N 0.580 121.079 120.400 0.165 0.000 2.103 157 K HA -0.191 4.131 4.320 0.002 0.000 0.207 157 K C 2.258 178.889 176.600 0.052 0.000 1.048 157 K CA 1.214 57.551 56.287 0.084 0.000 0.930 157 K CB -0.281 32.246 32.500 0.045 0.000 0.716 157 K HN 0.258 nan 8.250 nan 0.000 0.444 158 A N 0.339 123.170 122.820 0.019 0.000 1.902 158 A HA -0.202 4.119 4.320 0.002 0.000 0.217 158 A C 2.068 179.657 177.584 0.009 0.000 1.181 158 A CA 1.520 53.551 52.037 -0.011 0.000 0.623 158 A CB -0.875 18.092 19.000 -0.056 0.000 0.818 158 A HN 0.612 nan 8.150 nan 0.000 0.443 159 Y N 0.445 120.684 120.300 -0.102 0.000 2.133 159 Y HA -0.101 4.450 4.550 0.003 0.000 0.287 159 Y C 1.918 177.844 175.900 0.043 0.000 1.134 159 Y CA 1.882 59.953 58.100 -0.048 0.000 1.133 159 Y CB -0.319 38.092 38.460 -0.081 0.000 0.987 159 Y HN 0.185 nan 8.280 nan 0.000 0.502 160 L N 0.089 121.356 121.223 0.074 0.000 2.141 160 L HA -0.163 4.178 4.340 0.002 0.000 0.209 160 L C 1.992 178.840 176.870 -0.036 0.000 1.094 160 L CA 1.671 56.524 54.840 0.021 0.000 0.763 160 L CB -0.408 41.751 42.059 0.166 0.000 0.908 160 L HN 0.294 nan 8.230 nan 0.000 0.437 161 E N -0.779 119.408 120.200 -0.022 0.000 2.447 161 E HA 0.031 4.383 4.350 0.002 0.000 0.195 161 E C 1.684 178.264 176.600 -0.034 0.000 1.028 161 E CA 0.438 56.830 56.400 -0.014 0.000 0.876 161 E CB 0.363 30.062 29.700 -0.002 0.000 0.885 161 E HN 0.509 nan 8.360 nan 0.000 0.500 162 G N 0.902 109.661 108.800 -0.069 0.000 2.478 162 G HA2 -0.092 3.869 3.960 0.002 0.000 0.211 162 G HA3 -0.092 3.869 3.960 0.002 0.000 0.211 162 G C 1.148 176.002 174.900 -0.077 0.000 1.726 162 G CA -0.027 45.036 45.100 -0.062 0.000 0.725 162 G HN 0.085 nan 8.290 nan 0.000 0.654 163 E N -0.337 119.801 120.200 -0.103 0.000 2.049 163 E HA -0.218 4.133 4.350 0.002 0.000 0.198 163 E C 2.447 179.022 176.600 -0.041 0.000 1.007 163 E CA 1.587 57.983 56.400 -0.008 0.000 0.809 163 E CB -0.351 29.361 29.700 0.020 0.000 0.749 163 E HN 0.333 nan 8.360 nan 0.000 0.450 164 c N -0.061 118.263 118.600 -0.460 0.000 2.398 164 c HA -0.150 4.422 4.570 0.002 0.000 0.276 164 c C 2.670 176.789 174.090 0.048 0.000 1.222 164 c CA 1.256 57.444 56.329 -0.235 0.000 1.746 164 c CB -0.916 41.409 42.510 -0.307 0.000 2.039 164 c HN 0.386 nan 8.230 nan 0.000 0.470 165 V N 1.676 121.605 119.914 0.025 0.000 2.379 165 V HA -0.185 3.936 4.120 0.002 0.000 0.245 165 V C 2.466 178.650 176.094 0.150 0.000 1.044 165 V CA 2.414 64.787 62.300 0.122 0.000 1.036 165 V CB -0.949 30.933 31.823 0.098 0.000 0.664 165 V HN 0.795 nan 8.190 nan 0.000 0.453 166 E N -0.660 119.549 120.200 0.014 0.000 2.110 166 E HA -0.259 4.092 4.350 0.002 0.000 0.193 166 E C 1.930 178.377 176.600 -0.256 0.000 0.988 166 E CA 1.801 58.113 56.400 -0.147 0.000 0.804 166 E CB -0.484 29.062 29.700 -0.257 0.000 0.745 166 E HN 0.679 nan 8.360 nan 0.000 0.458 167 W N 0.358 121.581 121.300 -0.128 0.000 2.494 167 W HA 0.130 4.791 4.660 0.002 0.000 0.286 167 W C 2.052 178.277 176.519 -0.490 0.000 1.218 167 W CA -0.022 57.100 57.345 -0.372 0.000 1.313 167 W CB -0.305 29.014 29.460 -0.235 0.000 1.105 167 W HN 0.131 nan 8.180 nan 0.000 0.561 168 L N 0.186 121.473 121.223 0.107 0.000 2.042 168 L HA -0.237 4.105 4.340 0.002 0.000 0.210 168 L C 2.129 178.999 176.870 -0.000 0.000 1.076 168 L CA 2.208 57.119 54.840 0.120 0.000 0.749 168 L CB -1.256 40.876 42.059 0.122 0.000 0.893 168 L HN 0.038 nan 8.230 nan 0.000 0.432 169 H N -0.879 118.178 119.070 -0.021 0.000 2.352 169 H HA -0.149 4.408 4.556 0.002 0.000 0.299 169 H C 2.438 177.711 175.328 -0.091 0.000 1.097 169 H CA 2.181 58.229 56.048 0.000 0.000 1.311 169 H CB -0.045 29.705 29.762 -0.020 0.000 1.377 169 H HN 0.288 nan 8.280 nan 0.000 0.504 170 R N -0.216 120.227 120.500 -0.095 0.000 2.073 170 R HA -0.178 4.163 4.340 0.002 0.000 0.234 170 R C 1.474 177.726 176.300 -0.081 0.000 1.134 170 R CA 1.586 57.579 56.100 -0.179 0.000 0.952 170 R CB -0.224 29.852 30.300 -0.372 0.000 0.850 170 R HN 0.328 nan 8.270 nan 0.000 0.433 171 Y N 0.675 120.988 120.300 0.021 0.000 2.293 171 Y HA -0.124 4.427 4.550 0.002 0.000 0.291 171 Y C 2.078 177.716 175.900 -0.436 0.000 1.137 171 Y CA 0.760 58.784 58.100 -0.128 0.000 1.202 171 Y CB -0.447 37.950 38.460 -0.106 0.000 0.990 171 Y HN 0.065 nan 8.280 nan 0.000 0.537 172 L N -0.485 120.658 121.223 -0.134 0.000 2.156 172 L HA -0.161 4.181 4.340 0.002 0.000 0.208 172 L C 2.410 179.194 176.870 -0.144 0.000 1.095 172 L CA 1.150 55.883 54.840 -0.178 0.000 0.770 172 L CB -0.341 41.665 42.059 -0.089 0.000 0.914 172 L HN 0.100 nan 8.230 nan 0.000 0.439 173 K N -0.105 120.238 120.400 -0.095 0.000 2.025 173 K HA -0.120 4.201 4.320 0.002 0.000 0.207 173 K C 1.865 178.414 176.600 -0.085 0.000 1.049 173 K CA 1.330 57.567 56.287 -0.082 0.000 0.933 173 K CB -0.047 32.415 32.500 -0.063 0.000 0.714 173 K HN 0.296 nan 8.250 nan 0.000 0.438 174 N N -0.108 118.549 118.700 -0.071 0.000 2.171 174 N HA -0.078 4.663 4.740 0.002 0.000 0.184 174 N C 1.589 177.034 175.510 -0.109 0.000 1.021 174 N CA 1.236 54.289 53.050 0.004 0.000 0.854 174 N CB -0.308 38.294 38.487 0.191 0.000 0.994 174 N HN 0.229 nan 8.380 nan 0.000 0.426 175 G N -0.211 108.258 108.800 -0.551 0.000 3.284 175 G HA2 -0.051 3.911 3.960 0.002 0.000 0.236 175 G HA3 -0.051 3.911 3.960 0.002 0.000 0.236 175 G C 1.258 175.841 174.900 -0.528 0.000 1.158 175 G CA -0.259 44.202 45.100 -1.065 0.000 0.774 175 G HN 0.223 nan 8.290 nan 0.000 0.545 176 N N 1.587 120.121 118.700 -0.276 0.000 2.037 176 N HA -0.221 4.521 4.740 0.002 0.000 0.196 176 N C 2.424 177.900 175.510 -0.057 0.000 1.034 176 N CA 2.110 55.084 53.050 -0.128 0.000 0.861 176 N CB -0.105 38.338 38.487 -0.074 0.000 1.039 176 N HN 0.242 nan 8.380 nan 0.000 0.427 177 A N -1.417 121.383 122.820 -0.035 0.000 2.019 177 A HA -0.088 4.233 4.320 0.002 0.000 0.219 177 A C 2.172 179.778 177.584 0.037 0.000 1.164 177 A CA 1.985 54.031 52.037 0.015 0.000 0.644 177 A CB -0.743 18.273 19.000 0.028 0.000 0.805 177 A HN 0.475 nan 8.150 nan 0.000 0.449 178 T N -0.267 114.302 114.554 0.025 0.000 2.901 178 T HA 0.114 4.465 4.350 0.002 0.000 0.252 178 T C 1.796 176.553 174.700 0.095 0.000 1.035 178 T CA 1.102 63.244 62.100 0.071 0.000 1.142 178 T CB -0.251 68.728 68.868 0.184 0.000 0.869 178 T HN 0.312 nan 8.240 nan 0.000 0.442 179 L N 0.213 121.469 121.223 0.055 0.000 2.095 179 L HA 0.134 4.476 4.340 0.002 0.000 0.204 179 L C 1.442 178.441 176.870 0.215 0.000 1.080 179 L CA 0.708 55.638 54.840 0.151 0.000 0.759 179 L CB -0.334 41.726 42.059 0.001 0.000 0.914 179 L HN 0.161 nan 8.230 nan 0.000 0.439 180 L N -0.369 120.941 121.223 0.145 0.000 2.672 180 L HA 0.163 4.504 4.340 0.002 0.000 0.236 180 L C 0.806 177.773 176.870 0.163 0.000 1.186 180 L CA 0.625 55.561 54.840 0.160 0.000 0.977 180 L CB -0.579 41.566 42.059 0.144 0.000 1.203 180 L HN 0.063 nan 8.230 nan 0.000 0.448 181 R N -0.538 120.088 120.500 0.211 0.000 2.720 181 R HA 0.655 4.996 4.340 0.002 0.000 0.272 181 R C -0.396 176.091 176.300 0.312 0.000 0.991 181 R CA -0.277 55.946 56.100 0.205 0.000 1.010 181 R CB 1.518 31.910 30.300 0.154 0.000 1.141 181 R HN 0.166 nan 8.270 nan 0.000 0.494 182 T N -1.168 113.545 114.554 0.265 0.000 2.886 182 T HA 0.357 4.708 4.350 0.002 0.000 0.292 182 T C -1.023 173.843 174.700 0.277 0.000 1.012 182 T CA -1.017 61.285 62.100 0.337 0.000 0.982 182 T CB 1.724 70.768 68.868 0.294 0.000 1.018 182 T HN 0.410 nan 8.240 nan 0.000 0.451 183 D N 2.962 123.556 120.400 0.323 0.000 2.392 183 D HA 0.321 4.963 4.640 0.002 0.000 0.228 183 D C -0.049 176.342 176.300 0.152 0.000 1.074 183 D CA -0.383 53.743 54.000 0.209 0.000 0.838 183 D CB 1.760 42.676 40.800 0.193 0.000 1.067 183 D HN 0.538 nan 8.370 nan 0.000 0.511 184 S N 3.019 118.766 115.700 0.078 0.000 2.568 184 S HA 0.136 4.607 4.470 0.002 0.000 0.282 184 S C -2.015 172.557 174.600 -0.047 0.000 1.338 184 S CA -0.853 57.319 58.200 -0.046 0.000 1.045 184 S CB 0.446 63.656 63.200 0.015 0.000 0.873 184 S HN 0.384 nan 8.310 nan 0.000 0.516 185 P HA 0.089 nan 4.420 nan 0.000 0.268 185 P C -0.826 176.517 177.300 0.071 0.000 1.204 185 P CA -0.184 62.932 63.100 0.025 0.000 0.768 185 P CB 0.389 31.996 31.700 -0.155 0.000 0.842 186 K N 2.181 122.668 120.400 0.144 0.000 2.284 186 K HA 0.505 4.827 4.320 0.002 0.000 0.287 186 K C 0.118 176.838 176.600 0.200 0.000 1.081 186 K CA -0.254 56.113 56.287 0.133 0.000 0.910 186 K CB 1.119 33.688 32.500 0.115 0.000 1.088 186 K HN 0.496 nan 8.250 nan 0.000 0.478 187 A N 3.932 126.857 122.820 0.175 0.000 2.340 187 A HA 0.636 4.957 4.320 0.002 0.000 0.331 187 A C -0.732 177.036 177.584 0.307 0.000 1.140 187 A CA -0.637 51.537 52.037 0.228 0.000 0.801 187 A CB 0.945 20.009 19.000 0.107 0.000 1.234 187 A HN 0.925 nan 8.150 nan 0.000 0.469 188 H N -0.873 118.318 119.070 0.201 0.000 3.068 188 H HA 0.563 5.120 4.556 0.002 0.000 0.342 188 H C -2.278 173.255 175.328 0.343 0.000 1.284 188 H CA -0.802 55.366 56.048 0.200 0.000 1.181 188 H CB 0.457 30.296 29.762 0.128 0.000 1.898 188 H HN 0.440 nan 8.280 nan 0.000 0.540 189 V N 2.516 122.577 119.914 0.246 0.000 2.472 189 V HA 0.445 4.567 4.120 0.002 0.000 0.290 189 V C 0.515 176.852 176.094 0.404 0.000 1.037 189 V CA -0.120 62.370 62.300 0.316 0.000 0.908 189 V CB 1.400 33.467 31.823 0.406 0.000 0.985 189 V HN 0.995 nan 8.190 nan 0.000 0.454 190 T N 0.911 115.659 114.554 0.323 0.000 2.912 190 T HA 0.634 4.986 4.350 0.002 0.000 0.288 190 T C -0.815 173.711 174.700 -0.290 0.000 1.030 190 T CA -0.705 61.482 62.100 0.146 0.000 1.020 190 T CB 1.661 70.691 68.868 0.269 0.000 1.056 190 T HN 0.753 nan 8.240 nan 0.000 0.480 191 H N 0.320 118.837 119.070 -0.921 0.000 2.489 191 H HA 0.590 5.147 4.556 0.002 0.000 0.343 191 H C -1.128 173.572 175.328 -1.046 0.000 1.086 191 H CA -0.496 54.845 56.048 -1.179 0.000 1.198 191 H CB 0.843 29.341 29.762 -2.106 0.000 1.490 191 H HN 0.847 nan 8.280 nan 0.000 0.504 192 H N 4.431 123.136 119.070 -0.607 0.000 2.865 192 H HA 0.276 4.833 4.556 0.002 0.000 0.362 192 H C -2.610 172.490 175.328 -0.380 0.000 1.114 192 H CA -2.096 53.747 56.048 -0.342 0.000 1.208 192 H CB 1.896 31.507 29.762 -0.252 0.000 1.727 192 H HN 0.548 nan 8.280 nan 0.000 0.534 193 P HA 0.137 nan 4.420 nan 0.000 0.275 193 P C -0.001 177.237 177.300 -0.103 0.000 1.228 193 P CA -0.196 62.844 63.100 -0.099 0.000 0.786 193 P CB 2.283 33.964 31.700 -0.031 0.000 0.927 194 R N 1.287 121.717 120.500 -0.116 0.000 2.502 194 R HA 0.181 4.522 4.340 0.002 0.000 0.174 194 R C 0.618 176.873 176.300 -0.075 0.000 1.201 194 R CA 0.557 56.595 56.100 -0.105 0.000 1.151 194 R CB 0.218 30.438 30.300 -0.134 0.000 1.202 194 R HN 0.699 nan 8.270 nan 0.000 0.509 195 S N -0.425 115.232 115.700 -0.072 0.000 2.794 195 S HA 0.296 4.768 4.470 0.002 0.000 0.299 195 S C -1.048 173.528 174.600 -0.041 0.000 1.179 195 S CA -0.846 57.323 58.200 -0.050 0.000 0.838 195 S CB 1.516 64.687 63.200 -0.048 0.000 1.206 195 S HN 0.180 nan 8.310 nan 0.000 0.523 196 K N 0.581 120.963 120.400 -0.030 0.000 2.405 196 K HA 0.284 4.605 4.320 0.002 0.000 0.276 196 K C 1.171 177.758 176.600 -0.022 0.000 1.099 196 K CA 1.239 57.514 56.287 -0.021 0.000 1.120 196 K CB -1.009 31.481 32.500 -0.015 0.000 0.877 196 K HN 1.359 nan 8.250 nan 0.000 0.472 197 G N 3.362 112.152 108.800 -0.017 0.000 2.225 197 G HA2 -0.289 3.672 3.960 0.002 0.000 0.267 197 G HA3 -0.289 3.672 3.960 0.002 0.000 0.267 197 G C -0.454 174.429 174.900 -0.029 0.000 1.024 197 G CA 0.569 45.661 45.100 -0.013 0.000 0.784 197 G HN 0.691 nan 8.290 nan 0.000 0.507 198 E N -1.172 118.997 120.200 -0.051 0.000 2.290 198 E HA 0.548 4.899 4.350 0.002 0.000 0.274 198 E C -0.038 176.481 176.600 -0.134 0.000 0.889 198 E CA -0.625 55.721 56.400 -0.089 0.000 0.760 198 E CB 2.888 32.535 29.700 -0.088 0.000 1.206 198 E HN 0.666 nan 8.360 nan 0.000 0.419 199 V N -0.660 119.130 119.914 -0.206 0.000 3.046 199 V HA 0.718 4.839 4.120 0.002 0.000 0.316 199 V C -0.302 175.552 176.094 -0.399 0.000 1.104 199 V CA -0.621 61.482 62.300 -0.328 0.000 1.006 199 V CB 2.011 33.542 31.823 -0.487 0.000 1.058 199 V HN 0.581 nan 8.190 nan 0.000 0.440 200 T N 3.688 117.979 114.554 -0.438 0.000 2.771 200 T HA 0.655 5.006 4.350 0.002 0.000 0.281 200 T C -0.390 174.017 174.700 -0.488 0.000 0.982 200 T CA -0.203 61.654 62.100 -0.405 0.000 0.978 200 T CB 0.849 69.555 68.868 -0.271 0.000 0.930 200 T HN 0.616 nan 8.240 nan 0.000 0.447 201 L N 3.609 124.518 121.223 -0.522 0.000 2.287 201 L HA 0.610 4.952 4.340 0.002 0.000 0.287 201 L C 0.296 177.023 176.870 -0.239 0.000 1.022 201 L CA -0.824 53.765 54.840 -0.419 0.000 0.814 201 L CB 1.386 43.127 42.059 -0.530 0.000 1.217 201 L HN 0.435 nan 8.230 nan 0.000 0.420 202 R N 2.751 123.233 120.500 -0.029 0.000 2.393 202 R HA 0.413 4.754 4.340 0.002 0.000 0.315 202 R C -1.245 175.108 176.300 0.088 0.000 0.952 202 R CA -0.366 55.692 56.100 -0.070 0.000 0.842 202 R CB 1.535 31.583 30.300 -0.420 0.000 1.163 202 R HN 0.688 nan 8.270 nan 0.000 0.450 203 c N 7.113 125.835 118.600 0.203 0.000 2.239 203 c HA 0.543 5.114 4.570 0.002 0.000 0.325 203 c C -0.956 173.151 174.090 0.028 0.000 1.231 203 c CA -0.707 55.700 56.329 0.129 0.000 1.652 203 c CB -0.886 41.596 42.510 -0.046 0.000 2.284 203 c HN 0.874 nan 8.230 nan 0.000 0.499 204 W N 4.356 125.658 121.300 0.003 0.000 2.438 204 W HA 0.595 5.256 4.660 0.002 0.000 0.324 204 W C 0.101 176.710 176.519 0.150 0.000 1.119 204 W CA -0.485 56.928 57.345 0.113 0.000 1.221 204 W CB 1.068 30.527 29.460 -0.002 0.000 1.253 204 W HN 0.860 nan 8.180 nan 0.000 0.555 205 A N 4.360 127.454 122.820 0.456 0.000 2.332 205 A HA 0.845 5.166 4.320 0.002 0.000 0.300 205 A C -1.350 176.590 177.584 0.593 0.000 1.153 205 A CA -0.598 51.653 52.037 0.358 0.000 0.764 205 A CB 0.402 19.445 19.000 0.072 0.000 1.174 205 A HN 0.684 nan 8.150 nan 0.000 0.467 206 L N 1.229 122.758 121.223 0.510 0.000 2.354 206 L HA 0.754 5.096 4.340 0.002 0.000 0.264 206 L C 1.197 178.265 176.870 0.330 0.000 1.008 206 L CA -0.367 54.728 54.840 0.426 0.000 0.819 206 L CB 2.027 44.276 42.059 0.316 0.000 1.339 206 L HN 1.195 nan 8.230 nan 0.000 0.420 207 G N 1.535 110.435 108.800 0.167 0.000 2.249 207 G HA2 -0.302 3.659 3.960 0.002 0.000 0.273 207 G HA3 -0.302 3.659 3.960 0.002 0.000 0.273 207 G C -0.292 174.694 174.900 0.142 0.000 1.036 207 G CA 0.677 45.830 45.100 0.087 0.000 0.824 207 G HN 0.558 nan 8.290 nan 0.000 0.504 208 F N -1.425 118.606 119.950 0.136 0.000 2.432 208 F HA 0.868 5.397 4.527 0.003 0.000 0.329 208 F C -0.253 175.770 175.800 0.371 0.000 1.076 208 F CA -2.597 55.470 58.000 0.111 0.000 1.018 208 F CB 1.269 40.198 39.000 -0.119 0.000 1.201 208 F HN 0.173 nan 8.300 nan 0.000 0.489 209 Y N 2.910 123.472 120.300 0.437 0.000 2.482 209 Y HA 0.488 5.040 4.550 0.003 0.000 0.334 209 Y C -2.896 173.312 175.900 0.513 0.000 1.091 209 Y CA -2.445 55.934 58.100 0.465 0.000 1.027 209 Y CB 2.337 40.968 38.460 0.286 0.000 1.306 209 Y HN 0.530 nan 8.280 nan 0.000 0.446 210 P HA 0.163 nan 4.420 nan 0.000 0.277 210 P C -0.069 177.219 177.300 -0.020 0.000 1.276 210 P CA 0.474 63.170 63.100 -0.673 0.000 0.788 210 P CB 0.869 32.180 31.700 -0.649 0.000 1.114 211 A N -0.335 122.279 122.820 -0.343 0.000 2.019 211 A HA -0.096 4.225 4.320 0.002 0.000 0.219 211 A C 0.684 178.279 177.584 0.018 0.000 1.164 211 A CA 1.047 52.833 52.037 -0.418 0.000 0.644 211 A CB -1.174 17.107 19.000 -1.198 0.000 0.805 211 A HN 0.521 nan 8.150 nan 0.000 0.449 212 D N -0.093 120.238 120.400 -0.114 0.000 2.434 212 D HA 0.357 4.998 4.640 0.002 0.000 0.252 212 D C -0.467 175.762 176.300 -0.118 0.000 1.185 212 D CA 0.782 54.703 54.000 -0.132 0.000 0.886 212 D CB 0.984 41.660 40.800 -0.205 0.000 1.148 212 D HN 0.402 nan 8.370 nan 0.000 0.483 213 I N 0.528 121.050 120.570 -0.080 0.000 3.004 213 I HA 0.201 4.372 4.170 0.002 0.000 0.305 213 I C -1.269 174.808 176.117 -0.067 0.000 1.312 213 I CA -0.345 60.895 61.300 -0.101 0.000 0.992 213 I CB 2.540 40.356 38.000 -0.307 0.000 1.282 213 I HN 0.109 nan 8.210 nan 0.000 0.449 214 T N 6.081 120.627 114.554 -0.012 0.000 2.879 214 T HA 0.591 4.942 4.350 0.002 0.000 0.290 214 T C -1.005 173.761 174.700 0.111 0.000 0.993 214 T CA -0.405 61.711 62.100 0.026 0.000 0.975 214 T CB 1.263 70.111 68.868 -0.032 0.000 0.981 214 T HN 0.283 nan 8.240 nan 0.000 0.439 215 L N 3.536 124.792 121.223 0.054 0.000 2.341 215 L HA 0.772 5.114 4.340 0.002 0.000 0.278 215 L C 0.399 177.301 176.870 0.052 0.000 1.005 215 L CA -0.839 54.021 54.840 0.034 0.000 0.818 215 L CB 2.012 44.069 42.059 -0.004 0.000 1.259 215 L HN 0.757 nan 8.230 nan 0.000 0.418 216 T N -2.315 112.256 114.554 0.029 0.000 2.906 216 T HA 0.623 4.975 4.350 0.002 0.000 0.295 216 T C -1.308 173.356 174.700 -0.060 0.000 1.061 216 T CA -0.711 61.429 62.100 0.068 0.000 1.000 216 T CB 1.567 70.524 68.868 0.149 0.000 1.103 216 T HN 0.413 nan 8.240 nan 0.000 0.486 217 W N 0.697 122.061 121.300 0.107 0.000 2.666 217 W HA 0.597 5.259 4.660 0.003 0.000 0.334 217 W C -0.145 176.448 176.519 0.124 0.000 1.051 217 W CA -0.630 56.791 57.345 0.125 0.000 1.224 217 W CB 2.200 31.740 29.460 0.134 0.000 1.405 217 W HN 0.652 nan 8.180 nan 0.000 0.513 218 Q N 2.780 122.834 119.800 0.423 0.000 2.353 218 Q HA 0.593 4.934 4.340 0.002 0.000 0.268 218 Q C -1.587 174.513 176.000 0.167 0.000 1.045 218 Q CA -1.319 54.627 55.803 0.238 0.000 0.811 218 Q CB 2.891 31.710 28.738 0.135 0.000 1.305 218 Q HN 0.352 nan 8.270 nan 0.000 0.447 219 L N 3.150 124.386 121.223 0.023 0.000 2.376 219 L HA 0.444 4.785 4.340 0.002 0.000 0.275 219 L C -0.955 175.849 176.870 -0.111 0.000 0.987 219 L CA 0.044 54.758 54.840 -0.210 0.000 0.828 219 L CB 1.256 43.089 42.059 -0.377 0.000 1.249 219 L HN 0.649 nan 8.230 nan 0.000 0.409 220 N N 3.946 122.580 118.700 -0.111 0.000 2.721 220 N HA -0.182 4.559 4.740 0.002 0.000 0.249 220 N C 0.887 176.385 175.510 -0.019 0.000 1.072 220 N CA 1.547 54.564 53.050 -0.056 0.000 0.710 220 N CB -1.328 37.127 38.487 -0.054 0.000 0.993 220 N HN 1.281 nan 8.380 nan 0.000 0.547 221 G N -1.952 106.847 108.800 -0.002 0.000 2.155 221 G HA2 -0.337 3.625 3.960 0.002 0.000 0.257 221 G HA3 -0.337 3.625 3.960 0.002 0.000 0.257 221 G C -0.280 174.635 174.900 0.025 0.000 0.983 221 G CA 0.592 45.702 45.100 0.017 0.000 0.676 221 G HN 0.448 nan 8.290 nan 0.000 0.528 222 E N 0.631 120.847 120.200 0.026 0.000 2.191 222 E HA 0.361 4.713 4.350 0.002 0.000 0.274 222 E C 0.117 176.755 176.600 0.062 0.000 0.948 222 E CA -0.643 55.778 56.400 0.035 0.000 0.802 222 E CB 1.023 30.737 29.700 0.024 0.000 1.137 222 E HN 0.367 nan 8.360 nan 0.000 0.397 223 E N 1.918 122.154 120.200 0.060 0.000 2.344 223 E HA 0.071 4.423 4.350 0.002 0.000 0.270 223 E C -0.227 176.426 176.600 0.089 0.000 1.021 223 E CA -0.366 56.081 56.400 0.078 0.000 0.887 223 E CB 0.752 30.482 29.700 0.051 0.000 0.997 223 E HN 0.167 nan 8.360 nan 0.000 0.429 224 L N 4.024 125.326 121.223 0.132 0.000 2.598 224 L HA 0.022 4.364 4.340 0.002 0.000 0.241 224 L C 1.770 178.704 176.870 0.108 0.000 1.244 224 L CA 0.211 55.131 54.840 0.132 0.000 1.198 224 L CB -0.510 41.666 42.059 0.195 0.000 1.448 224 L HN 0.585 nan 8.230 nan 0.000 0.406 225 T N -1.925 112.671 114.554 0.071 0.000 2.595 225 T HA -0.177 4.175 4.350 0.002 0.000 0.264 225 T C 1.013 175.740 174.700 0.045 0.000 1.058 225 T CA 0.958 63.088 62.100 0.050 0.000 1.166 225 T CB -0.234 68.651 68.868 0.028 0.000 0.863 225 T HN 0.485 nan 8.240 nan 0.000 0.415 226 Q N 1.696 121.519 119.800 0.037 0.000 2.308 226 Q HA 0.220 4.562 4.340 0.002 0.000 0.207 226 Q C 0.035 176.057 176.000 0.037 0.000 1.035 226 Q CA 0.222 56.043 55.803 0.030 0.000 1.008 226 Q CB 0.202 28.951 28.738 0.020 0.000 1.168 226 Q HN 0.459 nan 8.270 nan 0.000 0.565 227 D N -1.465 118.949 120.400 0.023 0.000 3.090 227 D HA -0.191 4.450 4.640 0.002 0.000 0.215 227 D C -0.877 175.427 176.300 0.006 0.000 1.140 227 D CA 1.455 55.462 54.000 0.013 0.000 0.937 227 D CB -0.904 39.910 40.800 0.023 0.000 1.108 227 D HN 0.634 nan 8.370 nan 0.000 0.420 228 M N 0.520 120.137 119.600 0.028 0.000 2.457 228 M HA 0.364 4.846 4.480 0.002 0.000 0.300 228 M C -1.434 174.898 176.300 0.053 0.000 1.141 228 M CA -0.722 54.605 55.300 0.045 0.000 0.901 228 M CB 1.965 34.640 32.600 0.126 0.000 1.687 228 M HN 0.031 nan 8.290 nan 0.000 0.449 229 E N 5.571 125.815 120.200 0.072 0.000 2.114 229 E HA 0.484 4.836 4.350 0.002 0.000 0.266 229 E C -1.982 174.704 176.600 0.144 0.000 0.896 229 E CA -0.781 55.676 56.400 0.095 0.000 0.750 229 E CB 0.996 30.766 29.700 0.117 0.000 1.121 229 E HN 0.652 nan 8.360 nan 0.000 0.413 230 L N 3.049 124.276 121.223 0.006 0.000 2.341 230 L HA 0.545 4.886 4.340 0.002 0.000 0.278 230 L C -0.178 176.469 176.870 -0.371 0.000 1.005 230 L CA -1.185 53.573 54.840 -0.137 0.000 0.818 230 L CB 0.959 42.989 42.059 -0.048 0.000 1.259 230 L HN 0.173 nan 8.230 nan 0.000 0.418 231 V N -0.235 119.180 119.914 -0.833 0.000 3.051 231 V HA 0.394 4.516 4.120 0.002 0.000 0.306 231 V C 0.467 176.321 176.094 -0.401 0.000 1.083 231 V CA -0.643 61.210 62.300 -0.745 0.000 1.104 231 V CB 0.202 31.323 31.823 -1.170 0.000 1.027 231 V HN 0.937 nan 8.190 nan 0.000 0.483 232 E N 1.392 121.437 120.200 -0.259 0.000 2.360 232 E HA 0.154 4.506 4.350 0.002 0.000 0.269 232 E C 0.085 176.619 176.600 -0.110 0.000 1.022 232 E CA -0.370 55.943 56.400 -0.145 0.000 0.887 232 E CB -0.003 29.640 29.700 -0.094 0.000 0.990 232 E HN 0.727 nan 8.360 nan 0.000 0.426 233 T N 3.903 118.429 114.554 -0.047 0.000 2.908 233 T HA 0.129 4.481 4.350 0.002 0.000 0.301 233 T C 0.564 175.306 174.700 0.069 0.000 1.019 233 T CA 0.101 62.223 62.100 0.036 0.000 1.152 233 T CB -0.012 68.879 68.868 0.038 0.000 0.966 233 T HN 0.429 nan 8.240 nan 0.000 0.540 234 R N 2.932 123.512 120.500 0.133 0.000 2.686 234 R HA 0.577 4.918 4.340 0.002 0.000 0.286 234 R C -3.264 173.156 176.300 0.200 0.000 0.969 234 R CA -2.486 53.701 56.100 0.145 0.000 0.898 234 R CB 1.453 31.805 30.300 0.087 0.000 1.183 234 R HN 0.274 nan 8.270 nan 0.000 0.456 235 P HA 0.078 nan 4.420 nan 0.000 0.275 235 P C 0.011 177.249 177.300 -0.104 0.000 1.227 235 P CA -0.183 62.866 63.100 -0.084 0.000 0.781 235 P CB 1.610 33.248 31.700 -0.102 0.000 0.906 236 A N 2.913 125.614 122.820 -0.198 0.000 2.014 236 A HA 0.258 4.579 4.320 0.002 0.000 0.218 236 A C 1.607 179.129 177.584 -0.102 0.000 1.163 236 A CA 1.462 53.433 52.037 -0.109 0.000 0.652 236 A CB -1.303 17.628 19.000 -0.116 0.000 0.808 236 A HN 0.722 nan 8.150 nan 0.000 0.449 237 G N -0.453 108.254 108.800 -0.155 0.000 2.154 237 G HA2 -0.176 3.785 3.960 0.002 0.000 0.186 237 G HA3 -0.176 3.785 3.960 0.002 0.000 0.186 237 G C 0.035 174.862 174.900 -0.121 0.000 1.000 237 G CA 0.828 45.858 45.100 -0.117 0.000 0.664 237 G HN 0.879 nan 8.290 nan 0.000 0.513 238 D N -1.517 118.789 120.400 -0.157 0.000 2.556 238 D HA 0.457 5.099 4.640 0.002 0.000 0.237 238 D C 1.601 177.800 176.300 -0.168 0.000 1.296 238 D CA 0.851 54.771 54.000 -0.134 0.000 0.807 238 D CB -0.160 40.579 40.800 -0.101 0.000 1.084 238 D HN 1.479 nan 8.370 nan 0.000 0.510 239 G N 0.180 108.833 108.800 -0.245 0.000 2.284 239 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 239 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 239 G C 0.544 175.215 174.900 -0.382 0.000 1.009 239 G CA 0.232 45.166 45.100 -0.277 0.000 0.625 239 G HN 0.842 nan 8.290 nan 0.000 0.501 240 T N -0.909 113.428 114.554 -0.361 0.000 2.912 240 T HA 0.783 5.134 4.350 0.002 0.000 0.280 240 T C -0.076 174.238 174.700 -0.644 0.000 0.989 240 T CA -0.595 61.321 62.100 -0.307 0.000 0.995 240 T CB 2.018 70.820 68.868 -0.109 0.000 1.077 240 T HN 0.383 nan 8.240 nan 0.000 0.531 241 F N -0.340 119.352 119.950 -0.430 0.000 2.618 241 F HA 0.609 5.137 4.527 0.003 0.000 0.332 241 F C 0.430 175.777 175.800 -0.755 0.000 1.061 241 F CA -1.060 56.575 58.000 -0.609 0.000 0.974 241 F CB 2.231 40.815 39.000 -0.692 0.000 1.310 241 F HN 0.533 nan 8.300 nan 0.000 0.491 242 Q N 1.117 120.864 119.800 -0.089 0.000 2.372 242 Q HA 0.583 4.925 4.340 0.002 0.000 0.273 242 Q C -1.379 174.850 176.000 0.381 0.000 1.078 242 Q CA -1.182 54.759 55.803 0.229 0.000 0.806 242 Q CB 3.613 32.505 28.738 0.256 0.000 1.332 242 Q HN 0.500 nan 8.270 nan 0.000 0.435 243 K N 1.950 122.667 120.400 0.529 0.000 2.551 243 K HA 0.552 4.873 4.320 0.002 0.000 0.269 243 K C -1.922 174.820 176.600 0.237 0.000 0.949 243 K CA -0.624 55.815 56.287 0.253 0.000 0.849 243 K CB 2.022 34.678 32.500 0.260 0.000 1.411 243 K HN 0.746 nan 8.250 nan 0.000 0.432 244 W N 0.798 122.095 121.300 -0.005 0.000 3.083 244 W HA 0.811 5.472 4.660 0.002 0.000 0.333 244 W C -1.950 174.499 176.519 -0.117 0.000 1.217 244 W CA -1.110 56.130 57.345 -0.174 0.000 1.170 244 W CB 1.263 30.345 29.460 -0.632 0.000 1.437 244 W HN 0.678 nan 8.180 nan 0.000 0.557 245 A N 2.006 125.103 122.820 0.462 0.000 2.393 245 A HA 0.751 5.073 4.320 0.002 0.000 0.306 245 A C -0.782 177.146 177.584 0.574 0.000 1.050 245 A CA -0.495 51.837 52.037 0.492 0.000 0.724 245 A CB 1.690 20.904 19.000 0.356 0.000 1.248 245 A HN 0.904 nan 8.150 nan 0.000 0.424 246 S N 0.324 116.257 115.700 0.389 0.000 2.542 246 S HA 0.854 5.325 4.470 0.002 0.000 0.293 246 S C -0.569 173.896 174.600 -0.225 0.000 1.089 246 S CA -0.255 57.953 58.200 0.014 0.000 0.961 246 S CB 1.352 64.472 63.200 -0.133 0.000 1.062 246 S HN 1.984 nan 8.310 nan 0.000 0.483 247 V N -0.595 118.967 119.914 -0.586 0.000 2.841 247 V HA 0.757 4.878 4.120 0.002 0.000 0.310 247 V C -0.506 175.258 176.094 -0.551 0.000 1.090 247 V CA -0.995 60.958 62.300 -0.579 0.000 0.930 247 V CB 1.269 32.617 31.823 -0.792 0.000 1.014 247 V HN 0.797 nan 8.190 nan 0.000 0.425 248 V N 4.199 123.885 119.914 -0.381 0.000 2.455 248 V HA 0.485 4.607 4.120 0.002 0.000 0.273 248 V C 0.163 176.021 176.094 -0.394 0.000 1.045 248 V CA -0.119 61.977 62.300 -0.338 0.000 0.976 248 V CB 1.121 32.819 31.823 -0.209 0.000 0.993 248 V HN 0.742 nan 8.190 nan 0.000 0.475 249 V N 7.347 126.997 119.914 -0.440 0.000 2.604 249 V HA 0.436 4.558 4.120 0.002 0.000 0.305 249 V C -2.407 173.553 176.094 -0.223 0.000 1.043 249 V CA -2.191 59.819 62.300 -0.484 0.000 0.888 249 V CB 2.444 33.814 31.823 -0.755 0.000 0.995 249 V HN 0.701 nan 8.190 nan 0.000 0.429 250 P HA 0.141 nan 4.420 nan 0.000 0.268 250 P C -0.178 177.123 177.300 0.002 0.000 1.204 250 P CA -0.158 62.932 63.100 -0.017 0.000 0.768 250 P CB 0.494 32.220 31.700 0.044 0.000 0.842 251 L N 2.914 124.139 121.223 0.003 0.000 2.540 251 L HA 0.149 4.490 4.340 0.002 0.000 0.276 251 L C 1.390 178.298 176.870 0.063 0.000 1.212 251 L CA 1.147 56.008 54.840 0.035 0.000 0.893 251 L CB -0.614 41.461 42.059 0.027 0.000 1.138 251 L HN 0.819 nan 8.230 nan 0.000 0.491 252 G N 3.157 112.013 108.800 0.094 0.000 2.143 252 G HA2 -0.247 3.715 3.960 0.002 0.000 0.248 252 G HA3 -0.247 3.715 3.960 0.002 0.000 0.248 252 G C 0.570 175.538 174.900 0.113 0.000 0.991 252 G CA 0.260 45.419 45.100 0.097 0.000 0.689 252 G HN 0.616 nan 8.290 nan 0.000 0.522 253 K N -0.648 119.837 120.400 0.143 0.000 2.562 253 K HA 0.228 4.550 4.320 0.002 0.000 0.201 253 K C 1.348 178.125 176.600 0.294 0.000 1.131 253 K CA 0.337 56.733 56.287 0.183 0.000 1.059 253 K CB 0.723 33.328 32.500 0.176 0.000 0.913 253 K HN 0.350 nan 8.250 nan 0.000 0.563 254 E N 1.087 121.450 120.200 0.272 0.000 2.153 254 E HA -0.145 4.206 4.350 0.002 0.000 0.194 254 E C 1.634 178.482 176.600 0.412 0.000 0.988 254 E CA 1.092 57.690 56.400 0.329 0.000 0.811 254 E CB 0.133 30.034 29.700 0.336 0.000 0.746 254 E HN 0.138 nan 8.360 nan 0.000 0.466 255 Q N 0.538 120.524 119.800 0.310 0.000 2.181 255 Q HA -0.094 4.247 4.340 0.002 0.000 0.205 255 Q C 1.304 177.426 176.000 0.203 0.000 0.980 255 Q CA 0.879 56.824 55.803 0.237 0.000 0.862 255 Q CB -0.399 28.429 28.738 0.150 0.000 0.905 255 Q HN 0.349 nan 8.270 nan 0.000 0.429 256 N N -0.098 118.703 118.700 0.169 0.000 2.609 256 N HA -0.077 4.664 4.740 0.002 0.000 0.190 256 N C -0.366 175.087 175.510 -0.094 0.000 1.157 256 N CA 0.472 53.525 53.050 0.005 0.000 0.918 256 N CB -0.026 38.401 38.487 -0.099 0.000 0.978 256 N HN 0.305 nan 8.380 nan 0.000 0.448 257 Y N -0.550 119.861 120.300 0.183 0.000 2.341 257 Y HA 0.357 4.909 4.550 0.003 0.000 0.337 257 Y C 0.636 176.790 175.900 0.423 0.000 1.014 257 Y CA -0.622 57.653 58.100 0.291 0.000 1.111 257 Y CB 1.914 40.498 38.460 0.207 0.000 1.194 257 Y HN -0.321 nan 8.280 nan 0.000 0.462 258 T N 2.953 117.823 114.554 0.527 0.000 2.886 258 T HA 0.409 4.761 4.350 0.002 0.000 0.292 258 T C -1.280 173.402 174.700 -0.031 0.000 1.012 258 T CA -0.490 61.759 62.100 0.249 0.000 0.982 258 T CB 0.609 69.546 68.868 0.114 0.000 1.018 258 T HN 0.830 nan 8.240 nan 0.000 0.451 259 c N 5.796 124.130 118.600 -0.445 0.000 2.358 259 c HA 0.832 5.403 4.570 0.002 0.000 0.342 259 c C -0.420 173.432 174.090 -0.396 0.000 1.234 259 c CA -0.636 55.204 56.329 -0.814 0.000 1.969 259 c CB -0.158 41.648 42.510 -1.173 0.000 2.346 259 c HN 0.893 nan 8.230 nan 0.000 0.525 260 R N 4.327 124.627 120.500 -0.334 0.000 2.599 260 R HA 0.652 4.993 4.340 0.002 0.000 0.295 260 R C -1.504 174.604 176.300 -0.320 0.000 0.963 260 R CA -0.552 55.364 56.100 -0.305 0.000 0.883 260 R CB 1.691 31.852 30.300 -0.231 0.000 1.171 260 R HN 0.579 nan 8.270 nan 0.000 0.450 261 V N 4.179 123.848 119.914 -0.408 0.000 2.378 261 V HA 0.376 4.497 4.120 0.002 0.000 0.288 261 V C -1.101 174.772 176.094 -0.369 0.000 1.016 261 V CA -0.841 61.294 62.300 -0.275 0.000 0.840 261 V CB 1.031 32.747 31.823 -0.178 0.000 0.994 261 V HN 0.551 nan 8.190 nan 0.000 0.431 262 Y N 3.901 124.161 120.300 -0.067 0.000 2.331 262 Y HA 0.689 5.240 4.550 0.001 0.000 0.338 262 Y C 0.213 176.105 175.900 -0.014 0.000 0.976 262 Y CA -0.396 57.679 58.100 -0.042 0.000 1.137 262 Y CB 1.144 39.570 38.460 -0.057 0.000 1.172 262 Y HN 0.646 nan 8.280 nan 0.000 0.478 263 H N 2.406 121.485 119.070 0.014 0.000 3.046 263 H HA 0.137 4.695 4.556 0.003 0.000 0.361 263 H C 0.135 175.465 175.328 0.003 0.000 1.235 263 H CA -0.496 55.533 56.048 -0.032 0.000 1.146 263 H CB 2.237 31.948 29.762 -0.085 0.000 1.859 263 H HN 0.904 nan 8.280 nan 0.000 0.548 264 E N 1.373 121.416 120.200 -0.262 0.000 2.347 264 E HA -0.011 4.340 4.350 0.002 0.000 0.196 264 E C 1.163 177.818 176.600 0.090 0.000 1.008 264 E CA 0.831 57.181 56.400 -0.083 0.000 0.852 264 E CB 0.064 29.667 29.700 -0.161 0.000 0.783 264 E HN 0.650 nan 8.360 nan 0.000 0.505 265 G N 1.323 110.319 108.800 0.327 0.000 2.712 265 G HA2 0.064 4.026 3.960 0.002 0.000 0.212 265 G HA3 0.064 4.026 3.960 0.002 0.000 0.212 265 G C 0.631 175.632 174.900 0.167 0.000 1.142 265 G CA -0.166 45.101 45.100 0.279 0.000 0.789 265 G HN 0.083 nan 8.290 nan 0.000 0.535 266 L N 0.960 122.275 121.223 0.154 0.000 2.265 266 L HA 0.302 4.644 4.340 0.002 0.000 0.289 266 L C -1.408 175.494 176.870 0.054 0.000 1.033 266 L CA -1.828 53.057 54.840 0.075 0.000 0.814 266 L CB 2.171 44.256 42.059 0.044 0.000 1.203 266 L HN -0.097 nan 8.230 nan 0.000 0.423 267 P HA -0.147 nan 4.420 nan 0.000 0.215 267 P C -0.234 177.080 177.300 0.023 0.000 1.153 267 P CA 1.162 64.281 63.100 0.032 0.000 0.853 267 P CB 0.220 31.935 31.700 0.026 0.000 0.788 268 E N -1.014 119.190 120.200 0.007 0.000 2.312 268 E HA 0.488 4.839 4.350 0.002 0.000 0.267 268 E C -2.941 173.626 176.600 -0.055 0.000 0.894 268 E CA -2.875 53.519 56.400 -0.011 0.000 0.773 268 E CB 1.271 30.962 29.700 -0.013 0.000 1.241 268 E HN -0.120 nan 8.360 nan 0.000 0.432 269 P HA 0.172 nan 4.420 nan 0.000 0.274 269 P C -0.460 176.694 177.300 -0.242 0.000 1.231 269 P CA -0.345 62.584 63.100 -0.286 0.000 0.790 269 P CB 0.556 31.874 31.700 -0.637 0.000 0.951 270 L N 1.363 122.438 121.223 -0.247 0.000 2.436 270 L HA 0.355 4.696 4.340 0.002 0.000 0.265 270 L C 0.468 177.219 176.870 -0.197 0.000 1.168 270 L CA 0.283 55.020 54.840 -0.172 0.000 0.815 270 L CB 0.354 42.337 42.059 -0.127 0.000 1.109 270 L HN 0.339 nan 8.230 nan 0.000 0.462 271 T N 3.295 117.772 114.554 -0.129 0.000 2.906 271 T HA 0.648 4.999 4.350 0.002 0.000 0.302 271 T C -0.575 174.080 174.700 -0.074 0.000 1.002 271 T CA -0.466 61.567 62.100 -0.113 0.000 0.988 271 T CB 1.106 69.927 68.868 -0.078 0.000 0.972 271 T HN 0.137 nan 8.240 nan 0.000 0.447 272 L N 3.176 124.344 121.223 -0.092 0.000 2.333 272 L HA 0.840 5.181 4.340 0.002 0.000 0.263 272 L C 0.097 176.973 176.870 0.010 0.000 1.014 272 L CA -0.913 53.905 54.840 -0.037 0.000 0.820 272 L CB 1.887 43.922 42.059 -0.040 0.000 1.352 272 L HN 0.637 nan 8.230 nan 0.000 0.421 273 R N 0.109 120.671 120.500 0.105 0.000 2.734 273 R HA 0.298 4.639 4.340 0.002 0.000 0.271 273 R C -1.609 174.869 176.300 0.298 0.000 1.021 273 R CA -0.849 55.392 56.100 0.235 0.000 0.893 273 R CB 1.134 31.556 30.300 0.203 0.000 1.244 273 R HN 0.723 nan 8.270 nan 0.000 0.464 274 W N 2.594 124.022 121.300 0.214 0.000 2.251 274 W HA 0.153 4.814 4.660 0.002 0.000 0.327 274 W C -1.307 175.275 176.519 0.106 0.000 1.361 274 W CA 0.325 57.773 57.345 0.172 0.000 1.234 274 W CB 0.856 30.440 29.460 0.207 0.000 1.212 274 W HN 0.673 nan 8.180 nan 0.000 0.557 275 E N 6.985 126.662 120.200 -0.871 0.000 2.186 275 E HA 0.241 4.593 4.350 0.002 0.000 0.255 275 E C -2.019 173.671 176.600 -1.518 0.000 0.881 275 E CA -1.744 54.106 56.400 -0.916 0.000 0.752 275 E CB 1.438 30.887 29.700 -0.417 0.000 1.176 275 E HN 0.233 nan 8.360 nan 0.000 0.421 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.671 63.100 -0.714 0.000 0.800 276 P CB 0.000 31.530 31.700 -0.283 0.000 0.726