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 1cja_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGALWEIEKE LFTKLPAPSS AINSHLQPAK PXXXXXXXXX XXXXXXFKVD DATA SEQUENCE LSTAVSYNDI GDINWKNLQQ FKGIERSEKG TEGLFFVETE SGVFIVKRST DATA SEQUENCE NIESETFCSL LCMRLGLHAP KVRVVSSNSE EGTNMLECLA AIDKSFRVIT DATA SEQUENCE TLANQANILL MELVRGITLN KLTTTSAPEV LTKSTMQQLG SLMALDVIVN DATA SEQUENCE NSDRLPIAWT NEGNLDNIML SERGATVVPI DSKIIPLDAS HPHGERVREL DATA SEQUENCE LRTLIAHPGH ESSQFHSIRD IITLYTGYDV GTEGSISMQE GFLATVRECA DATA SEQUENCE SFDLDAFERE LLSWQESLQK CHNLSISPQA IPFILRMLRI FH 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 0.000 177.710 177.584 0.209 0.000 1.274 2 A CA 0.000 52.200 52.037 0.273 0.000 0.836 2 A CB 0.000 19.099 19.000 0.165 0.000 0.831 3 G N -0.695 108.204 108.800 0.165 0.000 2.675 3 G HA2 -0.508 nan 3.960 nan 0.000 0.312 3 G HA3 -0.508 nan 3.960 nan 0.000 0.312 3 G C 0.824 175.817 174.900 0.155 0.000 1.186 3 G CA 1.717 46.890 45.100 0.122 0.000 0.965 3 G HN 0.251 8.624 8.290 0.139 0.000 0.548 4 A N 2.575 125.455 122.820 0.099 0.000 1.854 4 A HA -0.084 nan 4.320 nan 0.000 0.214 4 A C 1.562 179.217 177.584 0.117 0.000 1.192 4 A CA 2.544 54.636 52.037 0.092 0.000 0.611 4 A CB -0.336 18.701 19.000 0.062 0.000 0.832 4 A HN -0.383 7.800 8.150 0.055 0.000 0.442 5 L N -0.986 120.323 121.223 0.142 0.000 2.021 5 L HA -0.299 nan 4.340 nan 0.000 0.215 5 L C 1.230 178.192 176.870 0.155 0.000 1.074 5 L CA 3.482 58.412 54.840 0.150 0.000 0.760 5 L CB -0.605 41.592 42.059 0.230 0.000 0.889 5 L HN -0.412 7.894 8.230 0.126 0.000 0.433 6 W N -3.415 117.900 121.300 0.025 0.000 2.363 6 W HA -0.434 nan 4.660 nan 0.000 0.296 6 W C 1.434 177.953 176.519 -0.000 0.000 1.212 6 W CA 3.026 60.372 57.345 0.002 0.000 1.260 6 W CB -0.330 29.139 29.460 0.014 0.000 1.131 6 W HN 0.179 8.462 8.180 0.366 0.116 0.530 7 E N -0.888 119.330 120.200 0.031 0.000 2.031 7 E HA -0.375 nan 4.350 nan 0.000 0.193 7 E C 2.465 178.989 176.600 -0.127 0.000 0.994 7 E CA 2.928 59.282 56.400 -0.076 0.000 0.800 7 E CB -0.584 29.136 29.700 0.033 0.000 0.752 7 E HN -0.745 7.620 8.360 0.173 0.098 0.447 8 I N -0.248 120.287 120.570 -0.059 0.000 2.145 8 I HA -0.594 nan 4.170 nan 0.000 0.244 8 I C 1.823 177.854 176.117 -0.144 0.000 1.075 8 I CA 4.410 65.682 61.300 -0.046 0.000 1.332 8 I CB -0.347 37.654 38.000 0.002 0.000 1.033 8 I HN -0.049 8.157 8.210 -0.007 0.000 0.410 9 E N -0.442 119.611 120.200 -0.246 0.000 2.077 9 E HA -0.433 nan 4.350 nan 0.000 0.193 9 E C 2.097 178.502 176.600 -0.325 0.000 0.989 9 E CA 3.425 59.633 56.400 -0.320 0.000 0.800 9 E CB -0.292 29.195 29.700 -0.355 0.000 0.746 9 E HN -0.445 7.790 8.360 -0.214 -0.003 0.452 10 K N -0.811 119.288 120.400 -0.501 0.000 2.074 10 K HA -0.416 nan 4.320 nan 0.000 0.209 10 K C 2.429 178.963 176.600 -0.110 0.000 1.048 10 K CA 3.513 59.563 56.287 -0.394 0.000 0.926 10 K CB -0.064 32.155 32.500 -0.468 0.000 0.713 10 K HN 0.024 7.724 8.250 -0.625 0.176 0.444 11 E N -0.313 119.816 120.200 -0.117 0.000 2.012 11 E HA -0.294 nan 4.350 nan 0.000 0.197 11 E C 2.243 178.812 176.600 -0.052 0.000 1.007 11 E CA 2.704 59.067 56.400 -0.063 0.000 0.816 11 E CB -0.442 29.235 29.700 -0.038 0.000 0.762 11 E HN -0.288 7.979 8.360 -0.158 -0.002 0.451 12 L N -1.580 119.618 121.223 -0.043 0.000 1.990 12 L HA -0.411 nan 4.340 nan 0.000 0.213 12 L C 2.529 179.372 176.870 -0.044 0.000 1.072 12 L CA 2.908 57.731 54.840 -0.029 0.000 0.755 12 L CB -0.217 41.811 42.059 -0.051 0.000 0.889 12 L HN -0.409 7.785 8.230 -0.059 0.000 0.432 13 F N -1.032 118.814 119.950 -0.174 0.000 2.091 13 F HA -0.428 nan 4.527 nan 0.000 0.299 13 F C 2.114 177.842 175.800 -0.121 0.000 1.103 13 F CA 3.319 61.219 58.000 -0.167 0.000 1.228 13 F CB -0.353 38.521 39.000 -0.211 0.000 0.984 13 F HN 0.225 8.563 8.300 0.063 0.000 0.477 14 T N 1.201 115.535 114.554 -0.368 0.000 2.653 14 T HA -0.445 nan 4.350 nan 0.000 0.268 14 T C 1.336 175.836 174.700 -0.335 0.000 1.035 14 T CA 3.803 65.668 62.100 -0.392 0.000 1.154 14 T CB -0.519 68.257 68.868 -0.152 0.000 0.862 14 T HN 0.064 8.074 8.240 -0.087 0.178 0.441 15 K N -2.428 117.844 120.400 -0.214 0.000 2.515 15 K HA -0.168 nan 4.320 nan 0.000 0.196 15 K C 0.517 177.025 176.600 -0.152 0.000 1.038 15 K CA 0.344 56.544 56.287 -0.145 0.000 0.967 15 K CB -0.169 32.284 32.500 -0.079 0.000 0.780 15 K HN -0.593 7.553 8.250 -0.174 0.000 0.483 16 L N 1.183 122.261 121.223 -0.242 0.000 2.456 16 L HA 0.051 nan 4.340 nan 0.000 0.272 16 L C -1.548 175.262 176.870 -0.101 0.000 1.189 16 L CA -2.285 52.431 54.840 -0.207 0.000 0.846 16 L CB -0.480 41.356 42.059 -0.372 0.000 1.111 16 L HN -0.613 7.231 8.230 -0.353 0.174 0.475 17 P HA -0.019 nan 4.420 nan 0.000 0.269 17 P C -1.564 175.811 177.300 0.126 0.000 1.263 17 P CA -0.218 62.917 63.100 0.059 0.000 0.813 17 P CB -0.208 31.544 31.700 0.087 0.000 0.868 18 A N 5.614 128.467 122.820 0.054 0.000 2.567 18 A HA -0.111 nan 4.320 nan 0.000 0.240 18 A C -1.151 176.453 177.584 0.032 0.000 1.053 18 A CA -1.493 50.581 52.037 0.062 0.000 0.755 18 A CB -0.582 18.425 19.000 0.012 0.000 0.978 18 A HN -0.175 7.977 8.150 0.004 0.000 0.507 19 P HA 0.032 nan 4.420 nan 0.000 0.277 19 P C -0.759 176.516 177.300 -0.042 0.000 1.276 19 P CA -0.871 62.173 63.100 -0.093 0.000 0.788 19 P CB 0.824 32.391 31.700 -0.221 0.000 1.114 20 S N 0.422 116.097 115.700 -0.041 0.000 2.563 20 S HA -0.045 nan 4.470 nan 0.000 0.284 20 S C 1.532 176.124 174.600 -0.014 0.000 1.331 20 S CA 0.999 59.187 58.200 -0.021 0.000 1.047 20 S CB 0.565 63.754 63.200 -0.019 0.000 0.859 20 S HN 0.373 8.650 8.310 -0.055 0.000 0.514 21 S N 2.987 118.684 115.700 -0.005 0.000 2.603 21 S HA -0.076 nan 4.470 nan 0.000 0.220 21 S C -0.797 173.804 174.600 0.001 0.000 0.967 21 S CA 1.150 59.350 58.200 0.000 0.000 0.920 21 S CB 0.467 63.668 63.200 0.003 0.000 0.773 21 S HN 0.229 8.537 8.310 -0.004 0.000 0.529 22 A N 3.130 125.950 122.820 -0.001 0.000 2.505 22 A HA -0.032 nan 4.320 nan 0.000 0.271 22 A C -1.287 176.301 177.584 0.006 0.000 1.112 22 A CA 0.160 52.199 52.037 0.003 0.000 0.781 22 A CB -0.201 18.799 19.000 0.001 0.000 1.059 22 A HN -0.236 7.822 8.150 -0.005 0.089 0.508 23 I N 4.532 125.108 120.570 0.011 0.000 2.308 23 I HA -0.128 nan 4.170 nan 0.000 0.293 23 I C -0.966 175.168 176.117 0.028 0.000 1.078 23 I CA -0.709 60.599 61.300 0.014 0.000 1.292 23 I CB -0.183 37.822 38.000 0.009 0.000 1.423 23 I HN 0.210 8.426 8.210 0.010 0.000 0.493 24 N N 8.459 127.181 118.700 0.037 0.000 2.402 24 N HA 0.038 nan 4.740 nan 0.000 0.252 24 N C 1.067 176.628 175.510 0.086 0.000 1.118 24 N CA -0.866 52.231 53.050 0.079 0.000 0.945 24 N CB 0.010 38.535 38.487 0.063 0.000 1.147 24 N HN -0.170 8.226 8.380 0.025 0.000 0.495 25 S N 7.572 123.315 115.700 0.071 0.000 2.440 25 S HA -0.271 nan 4.470 nan 0.000 0.238 25 S C 1.978 176.534 174.600 -0.073 0.000 1.010 25 S CA 2.786 60.965 58.200 -0.034 0.000 0.972 25 S CB -0.087 63.042 63.200 -0.118 0.000 0.774 25 S HN 0.514 8.877 8.310 0.090 0.000 0.501 26 H N 2.618 121.678 119.070 -0.016 0.000 2.524 26 H HA -0.132 nan 4.556 nan 0.000 0.282 26 H C 0.700 176.017 175.328 -0.018 0.000 1.016 26 H CA 2.461 58.498 56.048 -0.018 0.000 1.270 26 H CB -0.130 29.618 29.762 -0.024 0.000 1.394 26 H HN -0.300 8.421 8.280 0.343 -0.235 0.568 27 L N -4.532 116.750 121.223 0.098 0.000 2.567 27 L HA 0.077 nan 4.340 nan 0.000 0.225 27 L C -0.232 176.650 176.870 0.019 0.000 1.119 27 L CA -0.708 54.160 54.840 0.047 0.000 0.871 27 L CB -0.223 41.858 42.059 0.036 0.000 1.036 27 L HN -0.534 7.595 8.230 0.103 0.162 0.459 28 Q N 1.520 121.323 119.800 0.005 0.000 2.263 28 Q HA -0.107 nan 4.340 nan 0.000 0.289 28 Q C -1.333 174.655 176.000 -0.020 0.000 1.061 28 Q CA -0.349 55.446 55.803 -0.014 0.000 0.927 28 Q CB 0.408 29.128 28.738 -0.031 0.000 1.154 28 Q HN -0.805 7.286 8.270 0.007 0.183 0.378 29 P HA -0.073 nan 4.420 nan 0.000 0.270 29 P C -1.711 175.560 177.300 -0.048 0.000 1.221 29 P CA 0.238 63.314 63.100 -0.040 0.000 0.788 29 P CB 0.590 32.253 31.700 -0.061 0.000 0.904 30 A N 0.319 123.108 122.820 -0.051 0.000 2.388 30 A HA 0.054 nan 4.320 nan 0.000 0.257 30 A C -0.758 176.786 177.584 -0.067 0.000 1.095 30 A CA -0.310 51.697 52.037 -0.050 0.000 0.791 30 A CB 0.675 19.651 19.000 -0.039 0.000 1.029 30 A HN 0.193 8.312 8.150 -0.051 0.000 0.489 31 K N 2.453 122.818 120.400 -0.058 0.000 2.262 31 K HA 0.224 nan 4.320 nan 0.000 0.282 31 K C -1.346 175.217 176.600 -0.061 0.000 1.066 31 K CA -2.820 53.428 56.287 -0.065 0.000 0.901 31 K CB 0.370 32.839 32.500 -0.053 0.000 1.089 31 K HN 0.272 8.493 8.250 -0.048 0.000 0.476 49 K N 5.601 125.506 120.400 -0.825 0.000 2.371 49 K HA 0.407 nan 4.320 nan 0.000 0.251 49 K C -1.552 174.535 176.600 -0.855 0.000 0.934 49 K CA -1.135 54.741 56.287 -0.684 0.000 0.798 49 K CB 3.252 35.570 32.500 -0.303 0.000 1.204 49 K HN -0.084 7.716 8.250 -0.749 0.000 0.427 50 V N 3.162 122.734 119.914 -0.571 0.000 2.383 50 V HA 0.046 nan 4.120 nan 0.000 0.275 50 V C -0.575 175.344 176.094 -0.292 0.000 1.036 50 V CA -0.834 61.234 62.300 -0.387 0.000 0.889 50 V CB 0.387 32.066 31.823 -0.239 0.000 0.985 50 V HN 0.381 8.663 8.190 -0.418 -0.343 0.459 51 D N 7.342 127.614 120.400 -0.214 0.000 2.483 51 D HA 0.065 nan 4.640 nan 0.000 0.220 51 D C 0.746 176.952 176.300 -0.157 0.000 1.173 51 D CA -1.240 52.661 54.000 -0.164 0.000 0.964 51 D CB -0.463 40.269 40.800 -0.112 0.000 1.046 51 D HN 0.311 8.568 8.370 -0.188 0.000 0.517 52 L N 3.795 124.893 121.223 -0.210 0.000 2.129 52 L HA -0.473 nan 4.340 nan 0.000 0.212 52 L C 1.674 178.471 176.870 -0.120 0.000 1.087 52 L CA 2.549 57.265 54.840 -0.206 0.000 0.757 52 L CB -0.240 41.657 42.059 -0.271 0.000 0.896 52 L HN -0.266 7.818 8.230 -0.244 0.000 0.434 53 S N -2.699 112.940 115.700 -0.102 0.000 2.402 53 S HA -0.349 nan 4.470 nan 0.000 0.233 53 S C 1.441 176.009 174.600 -0.053 0.000 1.030 53 S CA 3.649 61.807 58.200 -0.070 0.000 1.003 53 S CB -0.049 63.112 63.200 -0.066 0.000 0.813 53 S HN -0.156 8.143 8.310 -0.117 -0.059 0.477 54 T N -0.173 114.348 114.554 -0.054 0.000 2.975 54 T HA 0.167 nan 4.350 nan 0.000 0.261 54 T C -0.409 174.276 174.700 -0.026 0.000 0.984 54 T CA -0.943 61.135 62.100 -0.036 0.000 0.911 54 T CB 0.356 69.205 68.868 -0.032 0.000 1.127 54 T HN -0.636 7.510 8.240 -0.069 0.052 0.514 55 A N 2.886 125.683 122.820 -0.038 0.000 2.448 55 A HA 0.067 nan 4.320 nan 0.000 0.239 55 A C -2.177 175.411 177.584 0.006 0.000 1.080 55 A CA 0.984 53.012 52.037 -0.016 0.000 0.779 55 A CB 1.384 20.361 19.000 -0.038 0.000 1.026 55 A HN -0.329 7.681 8.150 -0.061 0.103 0.499 56 V N -2.726 117.208 119.914 0.034 0.000 2.667 56 V HA 0.468 nan 4.120 nan 0.000 0.308 56 V C -1.128 175.018 176.094 0.087 0.000 1.048 56 V CA -2.599 59.728 62.300 0.045 0.000 0.928 56 V CB 3.016 34.859 31.823 0.032 0.000 1.004 56 V HN 0.209 8.425 8.190 0.044 0.000 0.444 57 S N 6.071 121.827 115.700 0.094 0.000 2.505 57 S HA 0.061 nan 4.470 nan 0.000 0.276 57 S C -1.234 173.469 174.600 0.172 0.000 1.274 57 S CA 0.149 58.439 58.200 0.150 0.000 1.053 57 S CB -0.128 63.152 63.200 0.133 0.000 0.919 57 S HN 0.150 8.502 8.310 0.071 0.000 0.490 58 Y N 7.764 128.138 120.300 0.122 0.000 2.745 58 Y HA -0.348 nan 4.550 nan 0.000 0.335 58 Y C -0.454 175.470 175.900 0.039 0.000 1.212 58 Y CA 1.555 59.706 58.100 0.085 0.000 1.535 58 Y CB 0.277 38.831 38.460 0.156 0.000 1.220 58 Y HN -0.057 8.375 8.280 0.405 0.090 0.531 59 N N 6.154 124.714 118.700 -0.234 0.000 2.005 59 N HA -0.424 nan 4.740 nan 0.000 0.199 59 N C -1.160 174.327 175.510 -0.039 0.000 1.054 59 N CA 2.583 55.546 53.050 -0.145 0.000 0.864 59 N CB 0.487 38.843 38.487 -0.217 0.000 1.063 59 N HN 0.253 8.389 8.380 -0.407 0.000 0.428 60 D N -3.826 116.512 120.400 -0.103 0.000 2.464 60 D HA 0.166 nan 4.640 nan 0.000 0.243 60 D C 0.217 176.598 176.300 0.134 0.000 1.104 60 D CA -1.961 52.082 54.000 0.071 0.000 0.883 60 D CB 0.028 40.858 40.800 0.050 0.000 1.050 60 D HN -0.364 7.776 8.370 -0.384 0.000 0.524 61 I N 0.714 121.334 120.570 0.084 0.000 3.456 61 I HA 0.193 nan 4.170 nan 0.000 0.291 61 I C 0.084 175.862 176.117 -0.565 0.000 1.307 61 I CA 0.382 61.558 61.300 -0.206 0.000 1.333 61 I CB -0.946 36.944 38.000 -0.184 0.000 1.032 61 I HN 0.242 8.545 8.210 0.156 0.000 0.506 62 G N -1.204 107.246 108.800 -0.583 0.000 2.939 62 G HA2 -0.145 nan 3.960 nan 0.000 0.210 62 G HA3 -0.145 nan 3.960 nan 0.000 0.210 62 G C -0.948 173.681 174.900 -0.452 0.000 1.160 62 G CA -0.265 44.254 45.100 -0.968 0.000 0.770 62 G HN -0.501 7.803 8.290 -0.198 -0.133 0.543 63 D N 0.578 120.817 120.400 -0.269 0.000 2.358 63 D HA 0.245 nan 4.640 nan 0.000 0.253 63 D C -1.793 174.368 176.300 -0.232 0.000 1.288 63 D CA 0.042 53.925 54.000 -0.196 0.000 0.950 63 D CB 1.143 41.887 40.800 -0.094 0.000 1.197 63 D HN -0.484 7.718 8.370 -0.201 0.047 0.550 64 I N 3.404 123.702 120.570 -0.454 0.000 2.436 64 I HA 0.305 nan 4.170 nan 0.000 0.289 64 I C -1.351 174.314 176.117 -0.753 0.000 1.010 64 I CA -1.067 59.768 61.300 -0.775 0.000 1.098 64 I CB 2.386 39.516 38.000 -1.450 0.000 1.266 64 I HN 0.393 8.344 8.210 -0.432 0.000 0.434 65 N N 7.227 125.634 118.700 -0.489 0.000 2.868 65 N HA 0.104 nan 4.740 nan 0.000 0.252 65 N C 1.003 176.474 175.510 -0.064 0.000 1.130 65 N CA -1.218 51.688 53.050 -0.239 0.000 1.026 65 N CB -0.272 38.151 38.487 -0.108 0.000 1.335 65 N HN 0.582 8.706 8.380 -0.427 0.000 0.516 66 W N 4.785 126.164 121.300 0.133 0.000 2.331 66 W HA -0.317 nan 4.660 nan 0.000 0.291 66 W C 0.662 177.249 176.519 0.115 0.000 1.214 66 W CA 1.976 59.416 57.345 0.158 0.000 1.228 66 W CB -0.118 29.360 29.460 0.030 0.000 1.135 66 W HN -0.135 7.819 8.180 -0.317 0.036 0.537 67 K N -3.926 116.637 120.400 0.273 0.000 2.439 67 K HA -0.183 nan 4.320 nan 0.000 0.197 67 K C -0.261 176.428 176.600 0.148 0.000 1.041 67 K CA 0.564 56.951 56.287 0.166 0.000 0.970 67 K CB -0.552 32.014 32.500 0.109 0.000 0.773 67 K HN -0.217 8.136 8.250 0.231 0.036 0.479 68 N N 1.821 120.634 118.700 0.187 0.000 3.229 68 N HA 0.069 nan 4.740 nan 0.000 0.275 68 N C -0.069 175.601 175.510 0.266 0.000 1.225 68 N CA -1.401 51.745 53.050 0.159 0.000 1.119 68 N CB -0.650 37.888 38.487 0.084 0.000 1.392 68 N HN -0.363 7.984 8.380 0.224 0.168 0.520 69 L N 1.234 122.592 121.223 0.224 0.000 2.351 69 L HA -0.366 nan 4.340 nan 0.000 0.220 69 L C 1.157 178.169 176.870 0.237 0.000 1.127 69 L CA 2.874 57.855 54.840 0.235 0.000 0.786 69 L CB -0.261 41.846 42.059 0.080 0.000 0.914 69 L HN -0.518 7.758 8.230 0.154 0.047 0.443 70 Q N -3.536 116.360 119.800 0.160 0.000 2.432 70 Q HA -0.203 nan 4.340 nan 0.000 0.205 70 Q C 0.722 176.773 176.000 0.085 0.000 0.945 70 Q CA 1.889 57.753 55.803 0.101 0.000 0.924 70 Q CB -0.500 28.273 28.738 0.059 0.000 1.016 70 Q HN -0.200 8.086 8.270 0.140 0.069 0.503 71 Q N -0.201 119.648 119.800 0.082 0.000 2.269 71 Q HA -0.122 nan 4.340 nan 0.000 0.201 71 Q C -0.862 175.078 176.000 -0.100 0.000 0.946 71 Q CA 1.719 57.485 55.803 -0.061 0.000 0.877 71 Q CB 1.126 29.749 28.738 -0.191 0.000 0.963 71 Q HN -0.360 7.951 8.270 0.151 0.049 0.472 72 F N -1.767 118.197 119.950 0.024 0.000 2.410 72 F HA 0.077 nan 4.527 nan 0.000 0.348 72 F C 0.167 175.939 175.800 -0.047 0.000 1.106 72 F CA 0.106 58.112 58.000 0.010 0.000 1.163 72 F CB 0.980 39.990 39.000 0.015 0.000 1.129 72 F HN -0.879 7.650 8.300 0.438 0.033 0.516 73 K N 1.502 121.966 120.400 0.108 0.000 2.335 73 K HA 0.298 nan 4.320 nan 0.000 0.195 73 K C -0.117 176.243 176.600 -0.401 0.000 1.058 73 K CA -0.130 56.123 56.287 -0.057 0.000 0.988 73 K CB 1.249 33.773 32.500 0.040 0.000 0.880 73 K HN 0.757 9.096 8.250 0.148 0.000 0.513 74 G N -3.242 105.312 108.800 -0.409 0.000 2.324 74 G HA2 0.102 nan 3.960 nan 0.000 0.293 74 G HA3 0.102 nan 3.960 nan 0.000 0.293 74 G C -3.494 171.244 174.900 -0.270 0.000 1.297 74 G CA -0.102 44.500 45.100 -0.831 0.000 0.853 74 G HN -0.669 7.577 8.290 -0.073 0.000 0.535 75 I N -0.575 119.937 120.570 -0.096 0.000 2.656 75 I HA 0.635 nan 4.170 nan 0.000 0.292 75 I C -2.507 173.863 176.117 0.422 0.000 1.144 75 I CA -2.062 59.364 61.300 0.210 0.000 1.038 75 I CB 3.179 41.182 38.000 0.005 0.000 1.244 75 I HN 0.285 8.345 8.210 -0.251 0.000 0.420 76 E N 7.612 128.073 120.200 0.434 0.000 2.248 76 E HA 0.352 nan 4.350 nan 0.000 0.267 76 E C -2.245 174.537 176.600 0.304 0.000 0.877 76 E CA -2.215 54.392 56.400 0.345 0.000 0.759 76 E CB 4.423 34.254 29.700 0.219 0.000 1.182 76 E HN 0.600 9.207 8.360 0.411 0.000 0.418 77 R N 5.353 125.971 120.500 0.196 0.000 2.297 77 R HA 0.275 nan 4.340 nan 0.000 0.308 77 R C -0.817 175.433 176.300 -0.083 0.000 1.029 77 R CA -0.836 55.217 56.100 -0.079 0.000 0.929 77 R CB 1.129 31.363 30.300 -0.109 0.000 1.046 77 R HN 0.479 8.858 8.270 0.183 0.000 0.461 78 S N 5.308 120.890 115.700 -0.195 0.000 2.481 78 S HA -0.023 nan 4.470 nan 0.000 0.276 78 S C 0.490 175.035 174.600 -0.091 0.000 1.247 78 S CA -0.172 58.007 58.200 -0.035 0.000 1.053 78 S CB 0.564 63.736 63.200 -0.046 0.000 0.925 78 S HN 0.558 8.609 8.310 -0.431 0.000 0.491 79 E N 7.038 127.223 120.200 -0.026 0.000 2.511 79 E HA -0.125 nan 4.350 nan 0.000 0.196 79 E C -0.061 176.522 176.600 -0.029 0.000 1.066 79 E CA 0.807 57.186 56.400 -0.035 0.000 0.871 79 E CB 0.011 29.704 29.700 -0.012 0.000 0.863 79 E HN 0.485 8.856 8.360 0.018 0.000 0.520 80 K N -0.348 120.042 120.400 -0.018 0.000 2.139 80 K HA 0.177 nan 4.320 nan 0.000 0.243 80 K C 0.117 176.698 176.600 -0.032 0.000 0.983 80 K CA -0.777 55.505 56.287 -0.010 0.000 0.890 80 K CB 0.779 33.291 32.500 0.020 0.000 1.090 80 K HN -0.733 7.429 8.250 -0.009 0.082 0.445 81 G N 0.067 108.854 108.800 -0.021 0.000 2.574 81 G HA2 -0.462 nan 3.960 nan 0.000 0.286 81 G HA3 -0.462 nan 3.960 nan 0.000 0.286 81 G C 0.772 175.644 174.900 -0.047 0.000 1.212 81 G CA 0.933 46.016 45.100 -0.029 0.000 0.979 81 G HN -0.071 8.213 8.290 -0.009 0.000 0.557 82 T N 1.813 116.333 114.554 -0.057 0.000 2.592 82 T HA -0.274 nan 4.350 nan 0.000 0.267 82 T C 0.633 175.285 174.700 -0.080 0.000 1.060 82 T CA 1.926 63.988 62.100 -0.063 0.000 1.167 82 T CB -0.030 68.798 68.868 -0.067 0.000 0.863 82 T HN 0.344 8.551 8.240 -0.054 0.000 0.431 83 E N -3.118 117.007 120.200 -0.124 0.000 3.358 83 E HA -0.105 nan 4.350 nan 0.000 0.130 83 E C 0.698 177.124 176.600 -0.290 0.000 0.619 83 E CA 0.996 57.299 56.400 -0.161 0.000 3.027 83 E CB -1.009 28.628 29.700 -0.105 0.000 1.339 83 E HN 0.208 8.484 8.360 -0.140 0.000 0.773 84 G N 2.166 110.820 108.800 -0.242 0.000 3.471 84 G HA2 0.060 nan 3.960 nan 0.000 0.254 84 G HA3 0.060 nan 3.960 nan 0.000 0.254 84 G C -2.610 172.067 174.900 -0.371 0.000 1.199 84 G CA -0.125 44.795 45.100 -0.301 0.000 1.683 84 G HN 0.015 8.212 8.290 -0.156 0.000 0.625 85 L N 0.543 121.416 121.223 -0.582 0.000 2.349 85 L HA 0.787 nan 4.340 nan 0.000 0.278 85 L C -2.733 173.691 176.870 -0.744 0.000 0.996 85 L CA -1.223 53.331 54.840 -0.477 0.000 0.825 85 L CB 2.328 44.161 42.059 -0.378 0.000 1.243 85 L HN -0.476 7.291 8.230 -0.640 0.079 0.412 86 F N 3.814 123.535 119.950 -0.382 0.000 2.508 86 F HA 0.698 nan 4.527 nan 0.000 0.325 86 F C -0.865 174.624 175.800 -0.518 0.000 1.090 86 F CA -1.995 55.785 58.000 -0.367 0.000 0.945 86 F CB 3.416 42.306 39.000 -0.183 0.000 1.156 86 F HN 0.752 8.944 8.300 -0.001 0.108 0.463 87 F N 2.083 122.108 119.950 0.125 0.000 2.391 87 F HA 0.432 nan 4.527 nan 0.000 0.359 87 F C -0.878 174.918 175.800 -0.008 0.000 1.122 87 F CA -0.766 57.241 58.000 0.013 0.000 1.120 87 F CB 0.075 39.082 39.000 0.011 0.000 1.142 87 F HN 0.929 9.189 8.300 0.114 0.108 0.483 88 V N 6.104 125.952 119.914 -0.110 0.000 2.350 88 V HA 0.289 nan 4.120 nan 0.000 0.276 88 V C -1.636 174.398 176.094 -0.099 0.000 1.028 88 V CA -1.272 60.899 62.300 -0.215 0.000 0.860 88 V CB 0.155 31.527 31.823 -0.752 0.000 0.990 88 V HN 1.056 9.076 8.190 -0.283 0.000 0.453 89 E N 8.336 128.636 120.200 0.168 0.000 2.134 89 E HA 0.656 nan 4.350 nan 0.000 0.278 89 E C -1.345 175.364 176.600 0.181 0.000 0.959 89 E CA -1.534 54.992 56.400 0.210 0.000 0.783 89 E CB 3.001 32.916 29.700 0.359 0.000 1.095 89 E HN 0.463 8.967 8.360 0.241 0.000 0.399 90 T N 3.294 117.925 114.554 0.129 0.000 2.919 90 T HA 0.617 nan 4.350 nan 0.000 0.282 90 T C 0.773 175.502 174.700 0.049 0.000 1.020 90 T CA -2.491 59.608 62.100 -0.001 0.000 0.994 90 T CB 2.501 71.281 68.868 -0.147 0.000 1.180 90 T HN 0.774 9.013 8.240 0.170 0.104 0.566 91 E N 0.282 120.479 120.200 -0.006 0.000 2.427 91 E HA -0.034 nan 4.350 nan 0.000 0.196 91 E C 0.808 177.415 176.600 0.011 0.000 1.028 91 E CA 1.921 58.328 56.400 0.011 0.000 0.864 91 E CB 0.337 30.031 29.700 -0.010 0.000 0.813 91 E HN 0.407 8.720 8.360 -0.078 0.000 0.514 92 S N -1.699 114.019 115.700 0.030 0.000 2.568 92 S HA 0.202 nan 4.470 nan 0.000 0.232 92 S C -1.598 173.020 174.600 0.030 0.000 0.975 92 S CA -0.514 57.671 58.200 -0.025 0.000 0.949 92 S CB 0.841 63.962 63.200 -0.132 0.000 0.829 92 S HN -0.473 7.823 8.310 0.066 0.054 0.479 93 G N -1.556 107.334 108.800 0.150 0.000 2.331 93 G HA2 -0.212 nan 3.960 nan 0.000 0.402 93 G HA3 -0.212 nan 3.960 nan 0.000 0.402 93 G C -2.853 172.231 174.900 0.308 0.000 1.275 93 G CA -0.512 44.708 45.100 0.200 0.000 1.003 93 G HN -0.845 7.356 8.290 0.136 0.170 0.500 94 V N 0.977 121.064 119.914 0.287 0.000 2.604 94 V HA 0.959 nan 4.120 nan 0.000 0.305 94 V C -0.858 175.438 176.094 0.335 0.000 1.043 94 V CA -1.204 61.245 62.300 0.248 0.000 0.888 94 V CB 1.869 33.785 31.823 0.155 0.000 0.995 94 V HN 0.474 8.741 8.190 0.244 0.070 0.429 95 F N 4.251 124.303 119.950 0.170 0.000 2.691 95 F HA 0.984 nan 4.527 nan 0.000 0.334 95 F C -2.434 173.470 175.800 0.173 0.000 1.107 95 F CA -3.314 54.770 58.000 0.141 0.000 0.991 95 F CB 3.062 42.064 39.000 0.004 0.000 1.400 95 F HN 0.613 8.761 8.300 -0.252 0.000 0.503 96 I N -1.634 119.035 120.570 0.166 0.000 2.530 96 I HA 0.638 nan 4.170 nan 0.000 0.297 96 I C -1.492 174.698 176.117 0.121 0.000 1.011 96 I CA -1.415 59.887 61.300 0.003 0.000 1.107 96 I CB 3.071 41.071 38.000 0.001 0.000 1.285 96 I HN 0.428 8.875 8.210 0.395 0.000 0.436 97 V N 6.623 126.564 119.914 0.045 0.000 2.378 97 V HA 0.561 nan 4.120 nan 0.000 0.288 97 V C -2.008 174.176 176.094 0.150 0.000 1.016 97 V CA -1.608 60.772 62.300 0.134 0.000 0.840 97 V CB 0.643 32.519 31.823 0.087 0.000 0.994 97 V HN 0.871 9.035 8.190 -0.043 0.000 0.431 98 K N 7.829 128.288 120.400 0.099 0.000 2.443 98 K HA 0.721 nan 4.320 nan 0.000 0.252 98 K C -2.166 174.467 176.600 0.055 0.000 0.933 98 K CA -1.736 54.591 56.287 0.067 0.000 0.792 98 K CB 4.288 36.784 32.500 -0.007 0.000 1.185 98 K HN 0.853 9.155 8.250 0.086 0.000 0.425 99 R N 6.653 127.193 120.500 0.067 0.000 2.389 99 R HA 0.107 nan 4.340 nan 0.000 0.295 99 R C -1.635 174.667 176.300 0.003 0.000 1.075 99 R CA 0.424 56.547 56.100 0.039 0.000 1.005 99 R CB 0.813 31.148 30.300 0.058 0.000 0.987 99 R HN 0.599 8.808 8.270 0.081 0.109 0.452 100 S N 4.656 120.354 115.700 -0.003 0.000 2.482 100 S HA 0.255 nan 4.470 nan 0.000 0.303 100 S C 1.059 175.652 174.600 -0.011 0.000 1.091 100 S CA -1.757 56.437 58.200 -0.010 0.000 1.057 100 S CB 1.644 64.840 63.200 -0.007 0.000 1.031 100 S HN 0.345 8.653 8.310 -0.003 0.000 0.485 101 T N 6.319 120.864 114.554 -0.014 0.000 2.674 101 T HA -0.131 nan 4.350 nan 0.000 0.265 101 T C 0.903 175.595 174.700 -0.013 0.000 1.039 101 T CA 2.027 64.118 62.100 -0.016 0.000 1.150 101 T CB -0.118 68.738 68.868 -0.019 0.000 0.864 101 T HN 0.602 8.832 8.240 -0.017 0.000 0.427 102 N N 2.001 120.695 118.700 -0.010 0.000 2.844 102 N HA 0.244 nan 4.740 nan 0.000 0.268 102 N C -0.805 174.707 175.510 0.004 0.000 1.574 102 N CA -0.679 52.367 53.050 -0.006 0.000 0.838 102 N CB 1.069 39.551 38.487 -0.008 0.000 1.177 102 N HN -0.322 8.052 8.380 -0.009 0.000 0.495 103 I N 2.251 122.821 120.570 -0.000 0.000 2.248 103 I HA -0.512 nan 4.170 nan 0.000 0.248 103 I C -0.019 176.110 176.117 0.020 0.000 1.107 103 I CA 3.809 65.111 61.300 0.002 0.000 1.373 103 I CB 0.384 38.374 38.000 -0.017 0.000 1.055 103 I HN -0.035 8.171 8.210 -0.006 0.000 0.418 104 E N -0.824 119.388 120.200 0.021 0.000 2.038 104 E HA -0.435 nan 4.350 nan 0.000 0.195 104 E C 2.169 178.823 176.600 0.090 0.000 1.000 104 E CA 3.837 60.263 56.400 0.043 0.000 0.803 104 E CB -1.216 28.488 29.700 0.006 0.000 0.750 104 E HN 0.146 8.511 8.360 0.008 0.000 0.448 105 S N -0.245 115.494 115.700 0.064 0.000 2.365 105 S HA -0.442 nan 4.470 nan 0.000 0.221 105 S C 1.740 176.427 174.600 0.144 0.000 1.037 105 S CA 3.705 61.968 58.200 0.105 0.000 1.060 105 S CB -0.307 62.927 63.200 0.057 0.000 0.974 105 S HN -0.387 7.942 8.310 0.031 0.000 0.427 106 E N 0.055 120.305 120.200 0.084 0.000 2.048 106 E HA -0.477 nan 4.350 nan 0.000 0.202 106 E C 2.323 178.964 176.600 0.070 0.000 1.021 106 E CA 3.533 59.973 56.400 0.067 0.000 0.825 106 E CB 0.071 29.793 29.700 0.037 0.000 0.756 106 E HN -0.424 7.970 8.360 0.058 0.000 0.454 107 T N -0.697 113.897 114.554 0.068 0.000 2.821 107 T HA -0.234 nan 4.350 nan 0.000 0.267 107 T C 1.685 176.403 174.700 0.029 0.000 1.046 107 T CA 3.850 65.972 62.100 0.037 0.000 1.139 107 T CB -0.582 68.304 68.868 0.030 0.000 0.871 107 T HN -0.262 8.019 8.240 0.068 0.000 0.454 108 F N 2.784 122.716 119.950 -0.030 0.000 2.075 108 F HA -0.366 nan 4.527 nan 0.000 0.297 108 F C 1.162 176.949 175.800 -0.022 0.000 1.113 108 F CA 4.103 62.093 58.000 -0.018 0.000 1.218 108 F CB 0.184 39.233 39.000 0.082 0.000 0.984 108 F HN -0.090 8.378 8.300 0.281 0.000 0.472 109 C N -0.905 118.519 119.300 0.205 0.000 2.398 109 C HA -0.560 nan 4.460 nan 0.000 0.276 109 C C 2.103 177.079 174.990 -0.022 0.000 1.222 109 C CA 4.313 63.408 59.018 0.128 0.000 1.746 109 C CB -2.391 25.451 27.740 0.171 0.000 2.039 109 C HN 0.751 9.069 8.230 0.325 0.107 0.470 110 S N 0.455 116.129 115.700 -0.043 0.000 2.372 110 S HA -0.424 nan 4.470 nan 0.000 0.227 110 S C 1.785 176.272 174.600 -0.189 0.000 1.044 110 S CA 4.622 62.776 58.200 -0.077 0.000 1.050 110 S CB -0.594 62.568 63.200 -0.065 0.000 0.901 110 S HN 0.040 8.350 8.310 -0.000 0.000 0.447 111 L N -0.051 120.929 121.223 -0.406 0.000 2.012 111 L HA -0.388 nan 4.340 nan 0.000 0.210 111 L C 1.773 178.308 176.870 -0.559 0.000 1.073 111 L CA 2.889 57.281 54.840 -0.747 0.000 0.748 111 L CB -0.531 40.594 42.059 -1.557 0.000 0.891 111 L HN -0.515 7.409 8.230 -0.393 0.070 0.431 112 L N -0.788 120.218 121.223 -0.361 0.000 2.043 112 L HA -0.403 nan 4.340 nan 0.000 0.212 112 L C 1.703 178.654 176.870 0.135 0.000 1.075 112 L CA 3.178 58.104 54.840 0.143 0.000 0.752 112 L CB -0.926 41.249 42.059 0.194 0.000 0.891 112 L HN -0.222 7.646 8.230 -0.498 0.063 0.432 113 C N -0.563 118.764 119.300 0.046 0.000 2.413 113 C HA -0.493 nan 4.460 nan 0.000 0.278 113 C C 2.356 177.377 174.990 0.051 0.000 1.224 113 C CA 4.897 63.956 59.018 0.068 0.000 1.732 113 C CB -1.679 26.089 27.740 0.046 0.000 2.050 113 C HN 0.346 8.490 8.230 -0.009 0.081 0.463 114 M N -1.217 118.376 119.600 -0.013 0.000 2.106 114 M HA -0.500 nan 4.480 nan 0.000 0.259 114 M C 2.710 179.027 176.300 0.029 0.000 1.068 114 M CA 3.995 59.278 55.300 -0.028 0.000 1.100 114 M CB -0.722 31.837 32.600 -0.068 0.000 1.351 114 M HN -0.060 8.195 8.290 -0.057 0.000 0.404 115 R N 0.468 121.029 120.500 0.102 0.000 2.091 115 R HA -0.214 nan 4.340 nan 0.000 0.238 115 R C 1.707 178.137 176.300 0.216 0.000 1.136 115 R CA 2.670 58.897 56.100 0.212 0.000 0.959 115 R CB -0.134 30.430 30.300 0.440 0.000 0.856 115 R HN 0.199 8.504 8.270 0.069 0.006 0.437 116 L N -4.319 117.040 121.223 0.226 0.000 2.650 116 L HA -0.003 nan 4.340 nan 0.000 0.235 116 L C -0.565 176.395 176.870 0.149 0.000 1.149 116 L CA -0.022 54.956 54.840 0.231 0.000 0.887 116 L CB -0.107 42.085 42.059 0.222 0.000 1.021 116 L HN -0.327 7.951 8.230 0.215 0.082 0.441 117 G N -3.224 105.633 108.800 0.095 0.000 2.175 117 G HA2 -0.425 nan 3.960 nan 0.000 0.244 117 G HA3 -0.425 nan 3.960 nan 0.000 0.244 117 G C -0.950 173.962 174.900 0.019 0.000 0.982 117 G CA 0.038 45.165 45.100 0.044 0.000 0.641 117 G HN -0.255 7.868 8.290 0.086 0.219 0.527 118 L N -0.574 120.670 121.223 0.034 0.000 2.312 118 L HA 0.160 nan 4.340 nan 0.000 0.281 118 L C 0.677 177.544 176.870 -0.005 0.000 1.070 118 L CA -0.622 54.260 54.840 0.070 0.000 0.805 118 L CB 0.978 43.100 42.059 0.104 0.000 1.174 118 L HN -0.434 7.782 8.230 0.051 0.045 0.434 119 H N 4.273 123.392 119.070 0.082 0.000 3.332 119 H HA -0.081 nan 4.556 nan 0.000 0.235 119 H C -0.520 174.863 175.328 0.091 0.000 1.633 119 H CA -0.272 55.834 56.048 0.097 0.000 1.288 119 H CB -2.536 27.282 29.762 0.093 0.000 1.547 119 H HN 0.651 9.135 8.280 0.339 0.000 0.622 120 A N 1.261 124.145 122.820 0.106 0.000 2.483 120 A HA -0.006 nan 4.320 nan 0.000 0.238 120 A C -2.298 175.336 177.584 0.083 0.000 1.070 120 A CA -1.214 50.873 52.037 0.083 0.000 0.770 120 A CB -0.311 18.713 19.000 0.039 0.000 1.008 120 A HN -0.327 7.782 8.150 0.054 0.073 0.497 121 P HA -0.043 nan 4.420 nan 0.000 0.271 121 P C -1.470 175.849 177.300 0.033 0.000 1.220 121 P CA -0.570 62.573 63.100 0.070 0.000 0.768 121 P CB 0.551 32.301 31.700 0.082 0.000 0.848 122 K N 3.778 124.172 120.400 -0.010 0.000 2.430 122 K HA -0.179 nan 4.320 nan 0.000 0.280 122 K C -0.946 175.708 176.600 0.089 0.000 1.063 122 K CA 0.999 57.263 56.287 -0.039 0.000 1.071 122 K CB -0.206 32.201 32.500 -0.154 0.000 0.899 122 K HN 0.170 8.760 8.250 -0.017 -0.350 0.473 123 V N 3.799 123.776 119.914 0.104 0.000 2.628 123 V HA 0.643 nan 4.120 nan 0.000 0.306 123 V C -1.843 174.372 176.094 0.202 0.000 1.045 123 V CA -3.309 59.063 62.300 0.121 0.000 0.905 123 V CB 2.429 34.288 31.823 0.059 0.000 0.997 123 V HN -0.255 8.150 8.190 0.056 -0.182 0.436 124 R N 8.002 128.583 120.500 0.134 0.000 2.533 124 R HA 0.395 nan 4.340 nan 0.000 0.288 124 R C -1.958 174.347 176.300 0.008 0.000 1.039 124 R CA -0.812 55.355 56.100 0.111 0.000 0.909 124 R CB 4.261 34.505 30.300 -0.094 0.000 1.195 124 R HN 0.701 9.023 8.270 0.086 0.000 0.438 125 V N 5.527 125.428 119.914 -0.021 0.000 2.686 125 V HA 0.646 nan 4.120 nan 0.000 0.295 125 V C -1.103 174.905 176.094 -0.143 0.000 1.057 125 V CA -0.153 62.040 62.300 -0.179 0.000 1.012 125 V CB 0.845 32.388 31.823 -0.467 0.000 1.006 125 V HN 0.362 8.579 8.190 0.046 0.000 0.477 126 V N 6.340 126.171 119.914 -0.139 0.000 2.577 126 V HA 0.336 nan 4.120 nan 0.000 0.303 126 V C -1.396 174.674 176.094 -0.042 0.000 1.042 126 V CA -0.581 61.700 62.300 -0.032 0.000 0.872 126 V CB 3.290 35.096 31.823 -0.029 0.000 0.998 126 V HN 0.701 8.803 8.190 -0.146 0.000 0.423 127 S N 6.630 122.374 115.700 0.074 0.000 2.474 127 S HA 0.279 nan 4.470 nan 0.000 0.276 127 S C 0.810 175.408 174.600 -0.003 0.000 1.227 127 S CA -0.454 57.784 58.200 0.064 0.000 1.050 127 S CB 0.445 63.740 63.200 0.158 0.000 0.939 127 S HN 0.497 8.907 8.310 0.166 0.000 0.490 128 S N 5.834 121.514 115.700 -0.034 0.000 2.392 128 S HA -0.389 nan 4.470 nan 0.000 0.232 128 S C 0.475 175.041 174.600 -0.056 0.000 1.041 128 S CA 3.076 61.238 58.200 -0.064 0.000 1.026 128 S CB 0.035 63.200 63.200 -0.059 0.000 0.845 128 S HN 0.686 8.866 8.310 -0.029 0.113 0.465 129 N N 0.618 119.301 118.700 -0.028 0.000 3.234 129 N HA 0.080 nan 4.740 nan 0.000 0.272 129 N C -1.786 173.717 175.510 -0.012 0.000 1.254 129 N CA -0.141 52.895 53.050 -0.023 0.000 1.087 129 N CB -0.063 38.415 38.487 -0.015 0.000 1.356 129 N HN -0.169 8.179 8.380 -0.013 0.025 0.511 130 S N 0.256 115.945 115.700 -0.019 0.000 2.705 130 S HA 0.228 nan 4.470 nan 0.000 0.280 130 S C -0.695 173.893 174.600 -0.020 0.000 1.174 130 S CA -0.712 57.483 58.200 -0.008 0.000 0.823 130 S CB 2.077 65.284 63.200 0.012 0.000 1.162 130 S HN -0.669 7.575 8.310 -0.037 0.044 0.487 131 E N 1.298 121.493 120.200 -0.008 0.000 2.028 131 E HA -0.256 nan 4.350 nan 0.000 0.191 131 E C 1.772 178.364 176.600 -0.014 0.000 0.988 131 E CA 3.531 59.926 56.400 -0.008 0.000 0.799 131 E CB -0.047 29.658 29.700 0.008 0.000 0.755 131 E HN 0.497 8.857 8.360 -0.001 0.000 0.447 132 E N -1.659 118.545 120.200 0.006 0.000 2.077 132 E HA -0.249 nan 4.350 nan 0.000 0.193 132 E C 2.082 178.596 176.600 -0.142 0.000 0.989 132 E CA 2.617 59.026 56.400 0.015 0.000 0.800 132 E CB -0.397 29.361 29.700 0.097 0.000 0.746 132 E HN 0.248 8.618 8.360 0.017 0.000 0.452 133 G N -1.461 107.269 108.800 -0.117 0.000 2.514 133 G HA2 -0.507 nan 3.960 nan 0.000 0.217 133 G HA3 -0.507 nan 3.960 nan 0.000 0.217 133 G C 0.784 175.546 174.900 -0.230 0.000 1.198 133 G CA 2.456 47.450 45.100 -0.177 0.000 0.780 133 G HN 0.106 8.362 8.290 -0.056 0.000 0.565 134 T N 3.452 117.914 114.554 -0.153 0.000 2.759 134 T HA -0.341 nan 4.350 nan 0.000 0.269 134 T C 2.255 176.845 174.700 -0.183 0.000 1.042 134 T CA 4.538 66.550 62.100 -0.146 0.000 1.140 134 T CB -0.454 68.361 68.868 -0.089 0.000 0.864 134 T HN -0.332 7.844 8.240 -0.107 0.000 0.455 135 N N 1.590 120.186 118.700 -0.173 0.000 2.166 135 N HA -0.272 nan 4.740 nan 0.000 0.186 135 N C 1.914 177.226 175.510 -0.330 0.000 1.019 135 N CA 3.698 56.660 53.050 -0.147 0.000 0.856 135 N CB 0.095 38.580 38.487 -0.003 0.000 0.993 135 N HN -0.067 8.172 8.380 -0.134 0.060 0.426 136 M N 1.739 120.881 119.600 -0.763 0.000 2.066 136 M HA -0.419 nan 4.480 nan 0.000 0.259 136 M C 1.268 177.108 176.300 -0.767 0.000 1.074 136 M CA 4.363 58.799 55.300 -1.439 0.000 1.114 136 M CB 0.109 31.654 32.600 -1.760 0.000 1.306 136 M HN 0.268 8.058 8.290 -0.661 0.104 0.411 137 L N -1.577 119.324 121.223 -0.536 0.000 2.021 137 L HA -0.589 nan 4.340 nan 0.000 0.215 137 L C 2.036 178.734 176.870 -0.286 0.000 1.074 137 L CA 3.460 58.084 54.840 -0.360 0.000 0.760 137 L CB -0.710 41.193 42.059 -0.261 0.000 0.889 137 L HN 0.033 7.954 8.230 -0.514 0.000 0.433 138 E N -1.759 118.297 120.200 -0.240 0.000 2.058 138 E HA -0.430 nan 4.350 nan 0.000 0.194 138 E C 2.358 178.849 176.600 -0.182 0.000 0.997 138 E CA 3.202 59.501 56.400 -0.168 0.000 0.801 138 E CB -0.242 29.387 29.700 -0.117 0.000 0.746 138 E HN -0.020 8.193 8.360 -0.246 0.000 0.450 139 C N 0.499 119.669 119.300 -0.217 0.000 2.429 139 C HA -0.205 nan 4.460 nan 0.000 0.277 139 C C 1.971 176.756 174.990 -0.341 0.000 1.262 139 C CA 3.412 62.286 59.018 -0.240 0.000 1.733 139 C CB -1.311 26.337 27.740 -0.153 0.000 2.010 139 C HN -0.340 7.668 8.230 -0.242 0.077 0.483 140 L N 0.113 121.120 121.223 -0.361 0.000 2.027 140 L HA -0.438 nan 4.340 nan 0.000 0.206 140 L C 2.236 178.934 176.870 -0.288 0.000 1.074 140 L CA 2.910 57.541 54.840 -0.349 0.000 0.745 140 L CB -0.442 41.390 42.059 -0.378 0.000 0.898 140 L HN 0.348 8.165 8.230 -0.389 0.180 0.433 141 A N -1.336 121.341 122.820 -0.238 0.000 1.908 141 A HA -0.331 nan 4.320 nan 0.000 0.218 141 A C 1.754 179.249 177.584 -0.149 0.000 1.181 141 A CA 2.948 54.883 52.037 -0.169 0.000 0.627 141 A CB -0.894 18.034 19.000 -0.120 0.000 0.818 141 A HN 0.351 8.354 8.150 -0.245 0.000 0.445 142 A N -1.677 121.051 122.820 -0.152 0.000 1.933 142 A HA -0.199 nan 4.320 nan 0.000 0.218 142 A C 1.588 179.081 177.584 -0.151 0.000 1.175 142 A CA 2.407 54.370 52.037 -0.123 0.000 0.628 142 A CB 0.105 19.038 19.000 -0.111 0.000 0.814 142 A HN -0.383 7.666 8.150 -0.169 -0.000 0.444 143 I N -9.631 110.812 120.570 -0.212 0.000 3.603 143 I HA 0.127 nan 4.170 nan 0.000 0.297 143 I C -0.087 175.877 176.117 -0.255 0.000 1.269 143 I CA -0.271 60.896 61.300 -0.222 0.000 1.361 143 I CB 0.745 38.598 38.000 -0.245 0.000 1.063 143 I HN -0.677 7.297 8.210 -0.247 0.087 0.448 144 D N 2.347 122.580 120.400 -0.279 0.000 2.358 144 D HA -0.128 nan 4.640 nan 0.000 0.258 144 D C -0.170 175.816 176.300 -0.524 0.000 1.223 144 D CA 0.780 54.581 54.000 -0.331 0.000 0.886 144 D CB 0.344 40.956 40.800 -0.314 0.000 1.120 144 D HN -0.407 7.706 8.370 -0.261 0.100 0.482 145 K N 5.502 125.618 120.400 -0.473 0.000 2.358 145 K HA 0.166 nan 4.320 nan 0.000 0.200 145 K C 0.409 176.631 176.600 -0.631 0.000 1.030 145 K CA 0.241 56.152 56.287 -0.627 0.000 1.097 145 K CB 0.694 33.035 32.500 -0.265 0.000 0.862 145 K HN 0.380 8.449 8.250 -0.303 0.000 0.534 146 S N -0.819 114.630 115.700 -0.418 0.000 2.458 146 S HA -0.087 nan 4.470 nan 0.000 0.223 146 S C 0.015 174.607 174.600 -0.014 0.000 1.019 146 S CA 1.036 59.161 58.200 -0.126 0.000 0.937 146 S CB 0.779 63.986 63.200 0.011 0.000 0.788 146 S HN -0.326 8.070 8.310 -0.352 -0.297 0.511 147 F N -3.392 116.569 119.950 0.019 0.000 2.999 147 F HA -0.267 nan 4.527 nan 0.000 0.291 147 F C -0.396 175.411 175.800 0.013 0.000 0.824 147 F CA 0.977 58.978 58.000 0.002 0.000 1.255 147 F CB -1.882 37.117 39.000 -0.001 0.000 1.333 147 F HN -0.706 7.478 8.300 -0.588 -0.237 0.502 148 R N -3.256 117.317 120.500 0.120 0.000 2.487 148 R HA 0.154 nan 4.340 nan 0.000 0.272 148 R C 0.597 176.961 176.300 0.107 0.000 0.928 148 R CA 0.119 56.298 56.100 0.132 0.000 1.077 148 R CB 1.362 31.753 30.300 0.153 0.000 1.265 148 R HN -0.491 7.851 8.270 0.059 -0.037 0.537 149 V N 2.803 122.703 119.914 -0.023 0.000 2.216 149 V HA -0.413 nan 4.120 nan 0.000 0.243 149 V C 1.359 177.347 176.094 -0.177 0.000 1.044 149 V CA 4.983 67.120 62.300 -0.272 0.000 0.995 149 V CB -0.502 31.038 31.823 -0.471 0.000 0.633 149 V HN -0.241 8.175 8.190 -0.043 -0.252 0.446 150 I N -2.009 118.483 120.570 -0.129 0.000 2.145 150 I HA -0.581 nan 4.170 nan 0.000 0.244 150 I C 2.143 178.233 176.117 -0.044 0.000 1.075 150 I CA 3.113 64.358 61.300 -0.092 0.000 1.332 150 I CB -1.579 36.388 38.000 -0.054 0.000 1.033 150 I HN 0.135 8.271 8.210 -0.122 0.000 0.410 151 T N -3.084 111.469 114.554 -0.001 0.000 2.595 151 T HA -0.416 nan 4.350 nan 0.000 0.264 151 T C 1.925 176.638 174.700 0.021 0.000 1.058 151 T CA 3.585 65.695 62.100 0.016 0.000 1.166 151 T CB -0.444 68.448 68.868 0.039 0.000 0.863 151 T HN -0.264 7.975 8.240 0.014 0.009 0.415 152 T N 3.872 118.460 114.554 0.058 0.000 2.684 152 T HA -0.254 nan 4.350 nan 0.000 0.267 152 T C 1.687 176.419 174.700 0.052 0.000 1.036 152 T CA 3.661 65.812 62.100 0.085 0.000 1.148 152 T CB -0.407 68.578 68.868 0.195 0.000 0.863 152 T HN -0.380 7.908 8.240 0.080 0.000 0.436 153 L N -1.062 120.165 121.223 0.007 0.000 2.034 153 L HA -0.083 nan 4.340 nan 0.000 0.203 153 L C 1.913 178.745 176.870 -0.063 0.000 1.074 153 L CA 2.462 57.275 54.840 -0.045 0.000 0.748 153 L CB -0.122 41.848 42.059 -0.149 0.000 0.905 153 L HN 0.184 8.298 8.230 -0.014 0.107 0.439 154 A N -1.923 120.850 122.820 -0.079 0.000 2.084 154 A HA -0.412 nan 4.320 nan 0.000 0.221 154 A C 2.013 179.567 177.584 -0.050 0.000 1.161 154 A CA 2.700 54.692 52.037 -0.075 0.000 0.653 154 A CB -1.194 17.762 19.000 -0.074 0.000 0.802 154 A HN -0.126 7.871 8.150 -0.085 0.102 0.457 155 N N -2.454 116.226 118.700 -0.034 0.000 2.205 155 N HA -0.274 nan 4.740 nan 0.000 0.186 155 N C 0.617 176.113 175.510 -0.023 0.000 1.015 155 N CA 1.606 54.642 53.050 -0.023 0.000 0.862 155 N CB 0.376 38.856 38.487 -0.011 0.000 0.986 155 N HN -0.455 7.861 8.380 -0.030 0.046 0.429 156 Q N -0.148 119.636 119.800 -0.027 0.000 2.352 156 Q HA 0.014 nan 4.340 nan 0.000 0.260 156 Q C 0.034 176.015 176.000 -0.032 0.000 0.976 156 Q CA -0.003 55.784 55.803 -0.027 0.000 0.881 156 Q CB 0.989 29.711 28.738 -0.026 0.000 1.235 156 Q HN -0.250 7.851 8.270 -0.031 0.150 0.419 157 A N 4.757 127.563 122.820 -0.024 0.000 1.970 157 A HA -0.173 nan 4.320 nan 0.000 0.216 157 A C -1.246 176.324 177.584 -0.024 0.000 1.170 157 A CA 1.911 53.937 52.037 -0.019 0.000 0.645 157 A CB 0.395 19.390 19.000 -0.009 0.000 0.816 157 A HN 0.536 8.674 8.150 -0.020 0.000 0.447 158 N N -5.558 113.121 118.700 -0.034 0.000 2.277 158 N HA 0.697 nan 4.740 nan 0.000 0.286 158 N C -1.885 173.590 175.510 -0.058 0.000 1.140 158 N CA -0.231 52.786 53.050 -0.056 0.000 0.799 158 N CB 4.534 42.974 38.487 -0.077 0.000 1.596 158 N HN -0.828 7.522 8.380 -0.031 0.012 0.473 159 I N -0.038 120.490 120.570 -0.070 0.000 2.646 159 I HA 0.532 nan 4.170 nan 0.000 0.299 159 I C -2.044 174.047 176.117 -0.043 0.000 1.036 159 I CA -1.469 59.800 61.300 -0.051 0.000 1.074 159 I CB 4.268 42.227 38.000 -0.067 0.000 1.258 159 I HN 0.809 8.969 8.210 -0.083 0.000 0.430 160 L N 4.116 125.333 121.223 -0.010 0.000 2.282 160 L HA 0.660 nan 4.340 nan 0.000 0.288 160 L C -2.009 174.896 176.870 0.059 0.000 1.033 160 L CA -1.126 53.719 54.840 0.009 0.000 0.807 160 L CB 2.013 44.079 42.059 0.012 0.000 1.209 160 L HN -0.116 8.115 8.230 0.003 0.000 0.423 161 L N 5.479 126.743 121.223 0.068 0.000 2.309 161 L HA 0.725 nan 4.340 nan 0.000 0.282 161 L C -1.771 175.174 176.870 0.125 0.000 1.036 161 L CA -0.980 53.942 54.840 0.135 0.000 0.806 161 L CB 1.874 43.976 42.059 0.071 0.000 1.220 161 L HN 0.870 9.120 8.230 0.033 0.000 0.429 162 M N 1.933 121.645 119.600 0.188 0.000 2.484 162 M HA 0.453 nan 4.480 nan 0.000 0.289 162 M C -2.442 173.979 176.300 0.202 0.000 1.206 162 M CA -1.071 54.322 55.300 0.155 0.000 0.892 162 M CB 5.036 37.702 32.600 0.110 0.000 1.712 162 M HN 0.840 9.204 8.290 0.281 0.095 0.462 163 E N 3.284 123.583 120.200 0.165 0.000 2.384 163 E HA -0.019 nan 4.350 nan 0.000 0.266 163 E C -1.464 175.248 176.600 0.188 0.000 1.012 163 E CA 0.142 56.647 56.400 0.175 0.000 0.901 163 E CB 1.425 31.192 29.700 0.111 0.000 0.967 163 E HN 0.104 8.543 8.360 0.133 0.000 0.435 164 L N 6.060 127.412 121.223 0.217 0.000 2.331 164 L HA 0.048 nan 4.340 nan 0.000 0.278 164 L C -1.442 175.520 176.870 0.153 0.000 1.106 164 L CA 0.112 55.078 54.840 0.211 0.000 0.824 164 L CB 0.971 43.160 42.059 0.217 0.000 1.142 164 L HN 0.246 8.619 8.230 0.237 0.000 0.443 165 V N 6.721 126.716 119.914 0.136 0.000 2.370 165 V HA 0.105 nan 4.120 nan 0.000 0.283 165 V C -0.682 175.456 176.094 0.073 0.000 1.023 165 V CA -1.014 61.347 62.300 0.102 0.000 0.857 165 V CB 1.164 33.047 31.823 0.099 0.000 0.985 165 V HN 0.234 8.519 8.190 0.159 0.000 0.443 166 R N 7.318 127.851 120.500 0.056 0.000 2.248 166 R HA 0.230 nan 4.340 nan 0.000 0.328 166 R C -0.665 175.651 176.300 0.026 0.000 1.067 166 R CA -0.385 55.732 56.100 0.029 0.000 0.924 166 R CB 0.161 30.475 30.300 0.023 0.000 1.013 166 R HN 0.567 8.874 8.270 0.063 0.000 0.454 167 G N 2.085 110.895 108.800 0.017 0.000 2.317 167 G HA2 0.455 nan 3.960 nan 0.000 0.293 167 G HA3 0.455 nan 3.960 nan 0.000 0.293 167 G C -2.727 172.181 174.900 0.014 0.000 1.287 167 G CA 0.261 45.371 45.100 0.018 0.000 0.850 167 G HN -0.233 8.062 8.290 0.009 0.000 0.515 168 I N -7.297 113.282 120.570 0.015 0.000 2.934 168 I HA 0.627 nan 4.170 nan 0.000 0.306 168 I C -1.110 175.015 176.117 0.013 0.000 1.110 168 I CA -2.737 58.571 61.300 0.013 0.000 1.019 168 I CB 3.493 41.500 38.000 0.012 0.000 1.227 168 I HN 0.209 8.429 8.210 0.017 0.000 0.434 169 T N -1.289 113.271 114.554 0.011 0.000 2.813 169 T HA 0.198 nan 4.350 nan 0.000 0.297 169 T C 0.415 175.107 174.700 -0.013 0.000 1.036 169 T CA 0.106 62.206 62.100 -0.001 0.000 1.044 169 T CB 0.556 69.421 68.868 -0.006 0.000 0.993 169 T HN -0.037 8.211 8.240 0.013 0.000 0.535 170 L N 1.136 122.337 121.223 -0.038 0.000 2.046 170 L HA -0.196 nan 4.340 nan 0.000 0.208 170 L C 1.608 178.450 176.870 -0.046 0.000 1.077 170 L CA 3.078 57.888 54.840 -0.049 0.000 0.747 170 L CB 0.079 42.088 42.059 -0.083 0.000 0.896 170 L HN 0.239 8.443 8.230 -0.043 0.000 0.432 171 N N -2.512 116.136 118.700 -0.086 0.000 2.060 171 N HA -0.386 nan 4.740 nan 0.000 0.195 171 N C 1.188 176.749 175.510 0.084 0.000 1.028 171 N CA 2.773 55.830 53.050 0.011 0.000 0.861 171 N CB -0.559 37.962 38.487 0.056 0.000 1.029 171 N HN -0.162 8.141 8.380 -0.128 0.000 0.428 172 K N -1.779 118.649 120.400 0.047 0.000 2.585 172 K HA -0.162 nan 4.320 nan 0.000 0.194 172 K C 0.141 176.767 176.600 0.044 0.000 1.037 172 K CA 0.192 56.507 56.287 0.047 0.000 0.964 172 K CB -0.321 32.197 32.500 0.031 0.000 0.787 172 K HN -0.474 7.784 8.250 0.022 0.006 0.488 173 L N 0.415 121.663 121.223 0.042 0.000 2.385 173 L HA -0.016 nan 4.340 nan 0.000 0.281 173 L C 0.969 177.869 176.870 0.050 0.000 1.106 173 L CA -0.030 54.829 54.840 0.030 0.000 0.856 173 L CB -0.102 41.961 42.059 0.006 0.000 1.186 173 L HN -0.331 7.732 8.230 0.042 0.193 0.453 174 T N 5.864 120.447 114.554 0.048 0.000 2.474 174 T HA -0.223 nan 4.350 nan 0.000 0.254 174 T C 0.549 175.294 174.700 0.076 0.000 1.191 174 T CA 3.043 65.179 62.100 0.059 0.000 1.231 174 T CB 0.423 69.325 68.868 0.056 0.000 0.865 174 T HN 0.393 8.658 8.240 0.042 0.000 0.398 175 T N -5.286 109.311 114.554 0.073 0.000 3.720 175 T HA -0.093 nan 4.350 nan 0.000 0.314 175 T C 0.220 174.989 174.700 0.115 0.000 0.936 175 T CA 0.541 62.722 62.100 0.134 0.000 1.085 175 T CB -0.606 68.352 68.868 0.151 0.000 1.057 175 T HN -0.185 8.155 8.240 0.050 -0.070 0.707 176 T N 3.138 117.741 114.554 0.082 0.000 3.072 176 T HA -0.042 nan 4.350 nan 0.000 0.266 176 T C 0.158 174.880 174.700 0.037 0.000 1.127 176 T CA 2.580 64.724 62.100 0.074 0.000 1.107 176 T CB -0.306 68.607 68.868 0.074 0.000 0.910 176 T HN -0.274 8.012 8.240 0.077 0.000 0.513 177 S N -0.044 115.657 115.700 0.001 0.000 2.527 177 S HA 0.058 nan 4.470 nan 0.000 0.227 177 S C 0.548 175.015 174.600 -0.222 0.000 1.059 177 S CA 2.196 60.350 58.200 -0.078 0.000 0.919 177 S CB 0.234 63.465 63.200 0.051 0.000 0.805 177 S HN -0.265 8.079 8.310 0.014 -0.026 0.500 178 A N 2.975 125.653 122.820 -0.237 0.000 1.954 178 A HA -0.247 nan 4.320 nan 0.000 0.222 178 A C -0.983 176.241 177.584 -0.600 0.000 1.199 178 A CA 4.239 56.012 52.037 -0.440 0.000 0.657 178 A CB -2.453 16.179 19.000 -0.613 0.000 0.823 178 A HN 0.629 8.693 8.150 -0.144 0.000 0.463 179 P HA -0.238 nan 4.420 nan 0.000 0.215 179 P C 0.765 177.922 177.300 -0.237 0.000 1.157 179 P CA 2.397 65.284 63.100 -0.356 0.000 0.874 179 P CB -0.385 31.252 31.700 -0.106 0.000 0.790 180 E N -5.498 114.540 120.200 -0.270 0.000 2.502 180 E HA -0.033 nan 4.350 nan 0.000 0.194 180 E C 0.609 177.074 176.600 -0.224 0.000 1.062 180 E CA 0.943 57.188 56.400 -0.258 0.000 0.867 180 E CB 0.323 29.776 29.700 -0.411 0.000 0.888 180 E HN -0.103 8.068 8.360 -0.314 0.000 0.510 181 V N -2.651 117.130 119.914 -0.222 0.000 3.013 181 V HA 0.082 nan 4.120 nan 0.000 0.238 181 V C 0.189 176.212 176.094 -0.118 0.000 1.161 181 V CA 1.857 64.067 62.300 -0.150 0.000 1.170 181 V CB 1.739 33.481 31.823 -0.134 0.000 0.917 181 V HN -0.238 7.582 8.190 -0.269 0.209 0.478 182 L N -2.554 118.573 121.223 -0.161 0.000 2.930 182 L HA 0.034 nan 4.340 nan 0.000 0.250 182 L C -0.132 176.702 176.870 -0.059 0.000 1.320 182 L CA -0.185 54.591 54.840 -0.107 0.000 1.163 182 L CB -2.573 39.398 42.059 -0.146 0.000 1.542 182 L HN 0.191 8.163 8.230 -0.239 0.114 0.428 183 T N 1.367 115.890 114.554 -0.052 0.000 2.734 183 T HA 0.011 nan 4.350 nan 0.000 0.314 183 T C 0.805 175.504 174.700 -0.002 0.000 1.057 183 T CA -0.189 61.895 62.100 -0.026 0.000 1.047 183 T CB 2.290 71.141 68.868 -0.028 0.000 0.991 183 T HN -0.193 7.889 8.240 -0.062 0.120 0.540 184 K N 2.905 123.308 120.400 0.005 0.000 2.063 184 K HA -0.351 nan 4.320 nan 0.000 0.208 184 K C 1.879 178.488 176.600 0.016 0.000 1.048 184 K CA 3.753 60.048 56.287 0.013 0.000 0.928 184 K CB -0.045 32.461 32.500 0.009 0.000 0.713 184 K HN 0.408 8.659 8.250 0.002 0.000 0.442 185 S N -1.366 114.340 115.700 0.010 0.000 2.414 185 S HA -0.363 nan 4.470 nan 0.000 0.225 185 S C 1.962 176.576 174.600 0.023 0.000 1.041 185 S CA 3.594 61.802 58.200 0.014 0.000 1.114 185 S CB -0.742 62.461 63.200 0.004 0.000 1.064 185 S HN -0.626 7.674 8.310 0.004 0.012 0.420 186 T N 4.551 119.114 114.554 0.015 0.000 2.624 186 T HA -0.416 nan 4.350 nan 0.000 0.266 186 T C 2.611 177.337 174.700 0.044 0.000 1.050 186 T CA 4.368 66.481 62.100 0.022 0.000 1.163 186 T CB -0.629 68.241 68.868 0.003 0.000 0.861 186 T HN 0.241 8.483 8.240 0.003 0.000 0.443 187 M N -0.396 119.231 119.600 0.044 0.000 2.080 187 M HA -0.420 nan 4.480 nan 0.000 0.260 187 M C 2.182 178.534 176.300 0.086 0.000 1.068 187 M CA 2.938 58.278 55.300 0.067 0.000 1.109 187 M CB -1.484 31.152 32.600 0.059 0.000 1.342 187 M HN -0.335 7.974 8.290 0.030 -0.001 0.405 188 Q N -1.478 118.362 119.800 0.068 0.000 2.084 188 Q HA -0.381 nan 4.340 nan 0.000 0.202 188 Q C 2.427 178.486 176.000 0.100 0.000 0.978 188 Q CA 3.208 59.057 55.803 0.077 0.000 0.844 188 Q CB -0.422 28.346 28.738 0.050 0.000 0.898 188 Q HN -0.115 8.106 8.270 0.050 0.079 0.426 189 Q N 0.020 119.872 119.800 0.086 0.000 2.077 189 Q HA -0.371 nan 4.340 nan 0.000 0.206 189 Q C 2.692 178.765 176.000 0.121 0.000 0.989 189 Q CA 3.259 59.121 55.803 0.098 0.000 0.853 189 Q CB -0.145 28.642 28.738 0.082 0.000 0.907 189 Q HN -0.320 7.992 8.270 0.069 0.000 0.418 190 L N -1.404 119.891 121.223 0.119 0.000 2.079 190 L HA -0.365 nan 4.340 nan 0.000 0.210 190 L C 2.362 179.352 176.870 0.199 0.000 1.081 190 L CA 3.020 57.943 54.840 0.138 0.000 0.752 190 L CB -0.893 41.240 42.059 0.123 0.000 0.896 190 L HN 0.394 8.684 8.230 0.100 0.000 0.433 191 G N -2.122 106.819 108.800 0.235 0.000 2.433 191 G HA2 -0.392 nan 3.960 nan 0.000 0.216 191 G HA3 -0.392 nan 3.960 nan 0.000 0.216 191 G C 1.542 176.644 174.900 0.337 0.000 1.186 191 G CA 2.252 47.571 45.100 0.365 0.000 0.779 191 G HN -0.241 8.073 8.290 0.193 0.092 0.543 192 S N 3.229 119.048 115.700 0.199 0.000 2.374 192 S HA -0.335 nan 4.470 nan 0.000 0.227 192 S C 2.134 176.819 174.600 0.142 0.000 1.037 192 S CA 3.834 62.106 58.200 0.120 0.000 1.024 192 S CB -0.262 62.995 63.200 0.095 0.000 0.861 192 S HN -0.158 8.256 8.310 0.173 0.000 0.456 193 L N 2.006 123.328 121.223 0.166 0.000 2.042 193 L HA -0.301 nan 4.340 nan 0.000 0.210 193 L C 1.284 178.282 176.870 0.213 0.000 1.076 193 L CA 3.116 58.057 54.840 0.168 0.000 0.749 193 L CB -0.321 41.827 42.059 0.149 0.000 0.893 193 L HN 0.237 8.563 8.230 0.162 0.001 0.432 194 M N -2.725 117.040 119.600 0.276 0.000 2.296 194 M HA -0.417 nan 4.480 nan 0.000 0.265 194 M C 2.075 178.635 176.300 0.434 0.000 1.064 194 M CA 3.727 59.248 55.300 0.368 0.000 1.109 194 M CB -0.434 32.404 32.600 0.395 0.000 1.396 194 M HN -0.214 8.149 8.290 0.277 0.093 0.430 195 A N 0.308 123.260 122.820 0.219 0.000 1.873 195 A HA -0.202 nan 4.320 nan 0.000 0.215 195 A C 1.682 179.372 177.584 0.176 0.000 1.186 195 A CA 2.946 54.920 52.037 -0.106 0.000 0.616 195 A CB -0.796 17.964 19.000 -0.400 0.000 0.823 195 A HN -0.207 7.928 8.150 0.216 0.145 0.442 196 L N -1.304 120.027 121.223 0.180 0.000 1.989 196 L HA -0.412 nan 4.340 nan 0.000 0.211 196 L C 1.593 178.615 176.870 0.253 0.000 1.071 196 L CA 3.164 58.124 54.840 0.199 0.000 0.749 196 L CB -0.419 41.745 42.059 0.175 0.000 0.890 196 L HN -0.219 8.101 8.230 0.151 0.000 0.431 197 D N -1.489 119.085 120.400 0.290 0.000 2.158 197 D HA -0.347 nan 4.640 nan 0.000 0.197 197 D C 2.993 179.609 176.300 0.526 0.000 0.995 197 D CA 3.439 57.651 54.000 0.353 0.000 0.846 197 D CB -0.655 40.370 40.800 0.377 0.000 0.941 197 D HN -0.276 8.254 8.370 0.267 0.000 0.456 198 V N 0.561 120.799 119.914 0.539 0.000 2.295 198 V HA -0.370 nan 4.120 nan 0.000 0.246 198 V C 1.944 178.344 176.094 0.511 0.000 1.049 198 V CA 4.085 66.753 62.300 0.613 0.000 1.024 198 V CB -0.410 31.725 31.823 0.519 0.000 0.648 198 V HN -0.697 7.681 8.190 0.463 0.090 0.447 199 I N -1.880 118.856 120.570 0.277 0.000 2.264 199 I HA -0.451 nan 4.170 nan 0.000 0.248 199 I C 1.118 177.290 176.117 0.092 0.000 1.111 199 I CA 3.856 65.170 61.300 0.023 0.000 1.382 199 I CB 0.070 38.058 38.000 -0.020 0.000 1.060 199 I HN -0.222 8.106 8.210 0.301 0.063 0.418 200 V N -10.086 109.997 119.914 0.281 0.000 3.427 200 V HA 0.275 nan 4.120 nan 0.000 0.305 200 V C -0.518 175.850 176.094 0.457 0.000 1.412 200 V CA -1.894 60.626 62.300 0.367 0.000 1.086 200 V CB -0.040 31.953 31.823 0.282 0.000 0.964 200 V HN -0.062 8.203 8.190 0.297 0.103 0.439 201 N N 0.084 119.095 118.700 0.518 0.000 2.747 201 N HA -0.484 nan 4.740 nan 0.000 0.249 201 N C -1.588 173.810 175.510 -0.186 0.000 1.107 201 N CA 1.235 54.452 53.050 0.279 0.000 0.707 201 N CB -1.172 37.416 38.487 0.170 0.000 1.054 201 N HN 0.112 8.677 8.380 0.594 0.171 0.555 202 N N -0.053 118.613 118.700 -0.058 0.000 2.508 202 N HA 0.003 nan 4.740 nan 0.000 0.253 202 N C -0.004 175.183 175.510 -0.538 0.000 1.145 202 N CA -0.377 52.549 53.050 -0.205 0.000 0.973 202 N CB 0.046 38.530 38.487 -0.005 0.000 1.305 202 N HN -0.184 8.189 8.380 0.188 0.120 0.506 203 S N 2.646 117.692 115.700 -1.090 0.000 2.607 203 S HA -0.114 nan 4.470 nan 0.000 0.224 203 S C -0.260 173.943 174.600 -0.661 0.000 0.969 203 S CA 2.104 59.308 58.200 -1.660 0.000 0.927 203 S CB 0.021 62.231 63.200 -1.650 0.000 0.772 203 S HN -0.242 7.500 8.310 -0.912 0.021 0.533 204 D N 0.488 120.679 120.400 -0.349 0.000 2.120 204 D HA -0.101 nan 4.640 nan 0.000 0.202 204 D C 0.317 176.579 176.300 -0.063 0.000 0.972 204 D CA 2.882 56.786 54.000 -0.160 0.000 0.837 204 D CB 0.574 41.307 40.800 -0.111 0.000 0.989 204 D HN -0.076 8.012 8.370 -0.340 0.077 0.469 205 R N -3.452 117.034 120.500 -0.024 0.000 2.124 205 R HA -0.158 nan 4.340 nan 0.000 0.215 205 R C -0.090 176.253 176.300 0.072 0.000 1.145 205 R CA 2.804 58.921 56.100 0.029 0.000 0.898 205 R CB 0.839 31.175 30.300 0.059 0.000 0.790 205 R HN -0.299 7.947 8.270 -0.040 0.000 0.458 206 L N -2.731 118.580 121.223 0.146 0.000 2.294 206 L HA 0.506 nan 4.340 nan 0.000 0.283 206 L C -1.961 175.087 176.870 0.296 0.000 1.015 206 L CA -3.243 51.694 54.840 0.162 0.000 0.831 206 L CB 0.375 42.499 42.059 0.109 0.000 1.217 206 L HN -0.680 7.808 8.230 0.181 -0.150 0.420 207 P HA 0.051 nan 4.420 nan 0.000 0.267 207 P C -1.756 175.583 177.300 0.065 0.000 1.205 207 P CA 0.946 64.293 63.100 0.411 0.000 0.765 207 P CB 1.357 33.227 31.700 0.284 0.000 0.828 208 I N 1.338 121.780 120.570 -0.213 0.000 5.251 208 I HA 0.027 nan 4.170 nan 0.000 0.340 208 I C -1.775 174.022 176.117 -0.533 0.000 1.201 208 I CA 0.464 61.549 61.300 -0.359 0.000 1.500 208 I CB 1.333 39.147 38.000 -0.310 0.000 1.636 208 I HN -0.022 7.875 8.210 -0.522 0.000 0.561 209 A N -0.697 121.447 122.820 -1.126 0.000 2.616 209 A HA 0.197 nan 4.320 nan 0.000 0.294 209 A C -1.901 175.219 177.584 -0.773 0.000 1.091 209 A CA -0.033 51.427 52.037 -0.960 0.000 0.971 209 A CB 0.241 18.653 19.000 -0.979 0.000 1.222 209 A HN 0.050 7.041 8.150 -1.931 0.000 0.521 210 W N -5.623 115.717 121.300 0.067 0.000 3.363 210 W HA 0.234 nan 4.660 nan 0.000 0.306 210 W C -0.574 175.959 176.519 0.024 0.000 1.253 210 W CA -1.383 55.987 57.345 0.041 0.000 1.195 210 W CB 0.250 29.727 29.460 0.029 0.000 1.366 210 W HN -0.883 6.979 8.180 -0.429 0.061 0.551 211 T N 0.017 114.705 114.554 0.222 0.000 3.163 211 T HA -0.131 nan 4.350 nan 0.000 0.260 211 T C 0.102 174.879 174.700 0.128 0.000 1.156 211 T CA 1.519 63.697 62.100 0.131 0.000 1.072 211 T CB -0.689 68.232 68.868 0.088 0.000 0.937 211 T HN -0.024 8.352 8.240 0.227 0.000 0.528 212 N N 0.703 119.505 118.700 0.172 0.000 2.441 212 N HA -0.113 nan 4.740 nan 0.000 0.251 212 N C -0.772 174.810 175.510 0.121 0.000 1.242 212 N CA 0.377 53.497 53.050 0.117 0.000 0.898 212 N CB 1.003 39.539 38.487 0.080 0.000 1.100 212 N HN -0.618 7.835 8.380 0.255 0.080 0.443 213 E N 2.445 122.700 120.200 0.091 0.000 2.365 213 E HA -0.005 nan 4.350 nan 0.000 0.188 213 E C -0.155 176.531 176.600 0.145 0.000 1.102 213 E CA -0.474 55.986 56.400 0.100 0.000 0.927 213 E CB -0.795 28.947 29.700 0.070 0.000 1.073 213 E HN 0.261 8.664 8.360 0.072 0.000 0.467 214 G N 0.543 109.421 108.800 0.131 0.000 2.633 214 G HA2 -0.440 nan 3.960 nan 0.000 0.263 214 G HA3 -0.440 nan 3.960 nan 0.000 0.263 214 G C -1.133 173.828 174.900 0.103 0.000 1.310 214 G CA 0.148 45.318 45.100 0.117 0.000 0.914 214 G HN -0.007 8.224 8.290 0.125 0.134 0.569 215 N N -0.703 118.026 118.700 0.048 0.000 3.261 215 N HA 0.048 nan 4.740 nan 0.000 0.227 215 N C -0.448 174.998 175.510 -0.107 0.000 1.338 215 N CA -0.241 52.815 53.050 0.010 0.000 0.833 215 N CB 1.196 39.691 38.487 0.014 0.000 1.606 215 N HN 0.028 8.422 8.380 0.025 0.000 0.649 216 L N 2.978 124.007 121.223 -0.324 0.000 2.650 216 L HA -0.055 nan 4.340 nan 0.000 0.235 216 L C 0.863 177.610 176.870 -0.204 0.000 1.149 216 L CA 1.292 55.921 54.840 -0.350 0.000 0.887 216 L CB -0.458 41.204 42.059 -0.662 0.000 1.021 216 L HN 0.180 8.105 8.230 -0.509 0.000 0.441 217 D N -0.663 119.663 120.400 -0.123 0.000 2.264 217 D HA -0.220 nan 4.640 nan 0.000 0.208 217 D C 0.501 176.782 176.300 -0.031 0.000 0.966 217 D CA 2.835 56.804 54.000 -0.051 0.000 0.864 217 D CB -0.448 40.344 40.800 -0.013 0.000 0.933 217 D HN 0.223 8.438 8.370 -0.109 0.090 0.499 218 N N -1.311 117.368 118.700 -0.034 0.000 2.370 218 N HA -0.003 nan 4.740 nan 0.000 0.198 218 N C -1.724 173.787 175.510 0.002 0.000 1.156 218 N CA 0.538 53.582 53.050 -0.010 0.000 0.839 218 N CB 0.817 39.300 38.487 -0.006 0.000 0.989 218 N HN -0.667 7.649 8.380 -0.051 0.033 0.468 219 I N -2.959 117.604 120.570 -0.010 0.000 2.534 219 I HA 0.579 nan 4.170 nan 0.000 0.288 219 I C -2.757 173.364 176.117 0.006 0.000 1.077 219 I CA -1.220 60.085 61.300 0.008 0.000 1.051 219 I CB 2.413 40.419 38.000 0.010 0.000 1.234 219 I HN -0.537 7.586 8.210 -0.033 0.067 0.425 220 M N 6.652 126.267 119.600 0.026 0.000 2.654 220 M HA 0.796 nan 4.480 nan 0.000 0.310 220 M C -1.466 174.850 176.300 0.028 0.000 1.211 220 M CA -1.371 53.945 55.300 0.027 0.000 0.947 220 M CB 4.026 36.651 32.600 0.041 0.000 1.647 220 M HN 0.796 9.109 8.290 0.039 0.000 0.481 221 L N -0.232 121.003 121.223 0.021 0.000 2.342 221 L HA 0.556 nan 4.340 nan 0.000 0.276 221 L C -1.423 175.456 176.870 0.017 0.000 0.997 221 L CA -1.368 53.481 54.840 0.015 0.000 0.838 221 L CB 1.360 43.422 42.059 0.005 0.000 1.224 221 L HN 0.777 9.019 8.230 0.018 0.000 0.416 222 S N 3.204 118.913 115.700 0.015 0.000 2.576 222 S HA -0.125 nan 4.470 nan 0.000 0.276 222 S C 0.506 175.110 174.600 0.007 0.000 1.339 222 S CA -0.570 57.639 58.200 0.015 0.000 1.039 222 S CB 1.286 64.492 63.200 0.009 0.000 0.902 222 S HN 0.435 8.651 8.310 0.012 0.102 0.516 223 E N 5.179 125.387 120.200 0.013 0.000 2.097 223 E HA -0.403 nan 4.350 nan 0.000 0.196 223 E C 1.438 178.041 176.600 0.005 0.000 1.000 223 E CA 2.576 58.984 56.400 0.013 0.000 0.804 223 E CB 0.025 29.733 29.700 0.013 0.000 0.740 223 E HN -0.034 8.336 8.360 0.017 0.000 0.454 224 R N -0.390 120.109 120.500 -0.002 0.000 2.816 224 R HA -0.301 nan 4.340 nan 0.000 0.344 224 R C 0.961 177.241 176.300 -0.034 0.000 1.065 224 R CA -0.788 55.302 56.100 -0.016 0.000 0.995 224 R CB -2.225 28.062 30.300 -0.022 0.000 0.984 224 R HN -0.586 7.671 8.270 0.003 0.015 0.435 225 G N 3.891 112.678 108.800 -0.022 0.000 2.341 225 G HA2 -0.444 nan 3.960 nan 0.000 0.292 225 G HA3 -0.444 nan 3.960 nan 0.000 0.292 225 G C -1.018 173.863 174.900 -0.032 0.000 1.021 225 G CA 0.487 45.570 45.100 -0.027 0.000 0.905 225 G HN 0.838 9.122 8.290 -0.011 0.000 0.508 226 A N -4.595 118.211 122.820 -0.023 0.000 2.771 226 A HA -0.461 nan 4.320 nan 0.000 0.294 226 A C 0.147 177.715 177.584 -0.026 0.000 1.500 226 A CA 0.761 52.785 52.037 -0.020 0.000 0.829 226 A CB -1.214 17.771 19.000 -0.025 0.000 0.998 226 A HN -0.540 7.580 8.150 -0.014 0.022 0.526 227 T N -0.063 114.461 114.554 -0.050 0.000 2.817 227 T HA -0.035 nan 4.350 nan 0.000 0.295 227 T C 0.506 175.196 174.700 -0.018 0.000 0.958 227 T CA 0.443 62.500 62.100 -0.072 0.000 1.157 227 T CB 1.027 69.763 68.868 -0.219 0.000 0.898 227 T HN -0.468 7.602 8.240 -0.057 0.136 0.536 228 V N 9.230 129.155 119.914 0.019 0.000 2.493 228 V HA 0.000 nan 4.120 nan 0.000 0.292 228 V C -1.233 174.913 176.094 0.088 0.000 1.016 228 V CA 1.226 63.558 62.300 0.053 0.000 1.097 228 V CB -0.514 31.351 31.823 0.070 0.000 0.947 228 V HN 0.450 8.819 8.190 0.017 -0.170 0.479 229 V N 7.731 127.694 119.914 0.083 0.000 2.349 229 V HA 0.639 nan 4.120 nan 0.000 0.284 229 V C -2.693 173.453 176.094 0.087 0.000 1.014 229 V CA -4.500 57.865 62.300 0.109 0.000 0.826 229 V CB 3.335 35.224 31.823 0.109 0.000 1.009 229 V HN 0.697 8.815 8.190 0.062 0.109 0.431 230 P HA 0.487 nan 4.420 nan 0.000 0.272 230 P C -1.210 176.129 177.300 0.065 0.000 1.230 230 P CA -0.671 62.474 63.100 0.075 0.000 0.788 230 P CB 0.847 32.598 31.700 0.084 0.000 0.949 231 I N 0.841 121.442 120.570 0.051 0.000 2.913 231 I HA 0.036 nan 4.170 nan 0.000 0.302 231 I C -1.077 175.060 176.117 0.033 0.000 1.246 231 I CA -0.530 60.797 61.300 0.044 0.000 1.010 231 I CB 4.162 42.188 38.000 0.044 0.000 1.259 231 I HN 0.211 8.448 8.210 0.045 0.000 0.434 232 D N 3.224 123.641 120.400 0.028 0.000 2.708 232 D HA -0.357 nan 4.640 nan 0.000 0.236 232 D C -0.999 175.315 176.300 0.023 0.000 1.146 232 D CA 1.396 55.407 54.000 0.018 0.000 0.662 232 D CB -0.824 39.979 40.800 0.006 0.000 1.059 232 D HN 0.577 8.965 8.370 0.031 0.000 0.428 233 S N -2.152 113.571 115.700 0.038 0.000 2.537 233 S HA -0.010 nan 4.470 nan 0.000 0.286 233 S C -0.606 174.027 174.600 0.054 0.000 1.299 233 S CA 1.197 59.428 58.200 0.052 0.000 1.067 233 S CB 0.518 63.757 63.200 0.064 0.000 0.864 233 S HN -0.012 8.315 8.310 0.040 0.006 0.494 234 K N 1.394 121.825 120.400 0.052 0.000 2.532 234 K HA 0.500 nan 4.320 nan 0.000 0.265 234 K C -1.354 175.282 176.600 0.061 0.000 0.948 234 K CA -1.494 54.822 56.287 0.048 0.000 0.842 234 K CB 3.648 36.152 32.500 0.007 0.000 1.392 234 K HN -0.517 7.937 8.250 0.047 -0.176 0.436 235 I N -0.513 120.102 120.570 0.075 0.000 2.603 235 I HA 0.426 nan 4.170 nan 0.000 0.300 235 I C -1.135 174.995 176.117 0.021 0.000 1.017 235 I CA -0.959 60.398 61.300 0.096 0.000 1.098 235 I CB 3.482 41.581 38.000 0.166 0.000 1.279 235 I HN 0.436 8.688 8.210 0.070 0.000 0.437 236 I N 3.513 124.079 120.570 -0.007 0.000 2.700 236 I HA 0.311 nan 4.170 nan 0.000 0.272 236 I C -2.810 173.184 176.117 -0.206 0.000 1.293 236 I CA -3.184 58.055 61.300 -0.101 0.000 0.989 236 I CB 3.137 41.052 38.000 -0.142 0.000 1.301 236 I HN -0.042 8.197 8.210 0.049 0.000 0.525 237 P HA -0.018 nan 4.420 nan 0.000 0.263 237 P C -1.508 175.338 177.300 -0.757 0.000 1.247 237 P CA -0.316 62.394 63.100 -0.651 0.000 0.876 237 P CB -0.471 31.119 31.700 -0.184 0.000 0.928 238 L N 5.746 126.303 121.223 -1.109 0.000 2.352 238 L HA 0.074 nan 4.340 nan 0.000 0.272 238 L C -1.419 175.267 176.870 -0.306 0.000 1.109 238 L CA -0.685 53.843 54.840 -0.519 0.000 0.952 238 L CB -0.136 41.714 42.059 -0.348 0.000 1.314 238 L HN -0.001 7.203 8.230 -1.711 0.000 0.427 239 D N 3.721 124.065 120.400 -0.094 0.000 2.539 239 D HA 0.085 nan 4.640 nan 0.000 0.276 239 D C -0.079 176.316 176.300 0.159 0.000 1.206 239 D CA -1.077 53.002 54.000 0.133 0.000 1.081 239 D CB 2.586 43.461 40.800 0.125 0.000 1.142 239 D HN -0.592 7.706 8.370 -0.119 0.000 0.595 240 A N 0.259 123.136 122.820 0.095 0.000 4.614 240 A HA -0.220 nan 4.320 nan 0.000 0.295 240 A C -0.945 176.607 177.584 -0.053 0.000 2.112 240 A CA 1.282 53.317 52.037 -0.004 0.000 0.741 240 A CB -1.018 17.943 19.000 -0.065 0.000 1.227 240 A HN 0.304 8.536 8.150 0.136 0.000 0.382 241 S N 2.457 118.002 115.700 -0.258 0.000 2.737 241 S HA 0.251 nan 4.470 nan 0.000 0.269 241 S C -1.868 172.464 174.600 -0.447 0.000 1.150 241 S CA 0.235 58.305 58.200 -0.217 0.000 1.077 241 S CB 1.151 64.262 63.200 -0.148 0.000 1.075 241 S HN 0.172 8.182 8.310 -0.500 0.000 0.476 242 H N 4.594 123.731 119.070 0.113 0.000 2.980 242 H HA 0.387 nan 4.556 nan 0.000 0.367 242 H C -1.282 174.135 175.328 0.150 0.000 1.206 242 H CA -1.604 54.514 56.048 0.117 0.000 1.126 242 H CB 0.851 30.678 29.762 0.109 0.000 1.838 242 H HN -0.203 8.151 8.280 0.123 0.000 0.552 243 P HA -0.354 nan 4.420 nan 0.000 0.220 243 P C 1.008 178.443 177.300 0.224 0.000 1.155 243 P CA 2.537 65.758 63.100 0.200 0.000 0.880 243 P CB 0.248 32.051 31.700 0.173 0.000 0.790 244 H N -0.370 118.807 119.070 0.179 0.000 2.325 244 H HA -0.445 nan 4.556 nan 0.000 0.293 244 H C 1.779 177.203 175.328 0.160 0.000 1.106 244 H CA 3.368 59.523 56.048 0.179 0.000 1.247 244 H CB -0.556 29.393 29.762 0.313 0.000 1.359 244 H HN 0.003 8.504 8.280 0.403 0.021 0.488 245 G N -2.709 106.211 108.800 0.200 0.000 2.631 245 G HA2 -0.454 nan 3.960 nan 0.000 0.219 245 G HA3 -0.454 nan 3.960 nan 0.000 0.219 245 G C 1.554 176.477 174.900 0.038 0.000 1.214 245 G CA 2.398 47.557 45.100 0.099 0.000 0.785 245 G HN -0.077 8.386 8.290 0.304 0.009 0.596 246 E N 1.105 121.337 120.200 0.052 0.000 2.216 246 E HA -0.123 nan 4.350 nan 0.000 0.192 246 E C 2.332 178.940 176.600 0.013 0.000 0.988 246 E CA 2.413 58.832 56.400 0.033 0.000 0.834 246 E CB -0.393 29.330 29.700 0.039 0.000 0.772 246 E HN -0.662 7.745 8.360 0.079 0.000 0.479 247 R N 0.889 121.395 120.500 0.009 0.000 2.082 247 R HA -0.266 nan 4.340 nan 0.000 0.234 247 R C 2.143 178.410 176.300 -0.055 0.000 1.136 247 R CA 2.858 58.947 56.100 -0.019 0.000 0.935 247 R CB -0.510 29.787 30.300 -0.005 0.000 0.842 247 R HN -0.136 8.156 8.270 0.036 0.000 0.430 248 V N -1.053 118.798 119.914 -0.106 0.000 2.626 248 V HA -0.273 nan 4.120 nan 0.000 0.252 248 V C 1.268 177.369 176.094 0.012 0.000 1.067 248 V CA 3.215 65.474 62.300 -0.068 0.000 1.081 248 V CB -0.569 31.174 31.823 -0.133 0.000 0.686 248 V HN 0.213 8.311 8.190 -0.154 0.000 0.468 249 R N -0.149 120.357 120.500 0.009 0.000 2.062 249 R HA -0.414 nan 4.340 nan 0.000 0.231 249 R C 1.364 177.668 176.300 0.006 0.000 1.136 249 R CA 3.824 59.939 56.100 0.024 0.000 0.948 249 R CB -0.432 29.883 30.300 0.026 0.000 0.845 249 R HN -0.721 7.442 8.270 -0.009 0.101 0.430 250 E N -0.456 119.743 120.200 -0.001 0.000 2.033 250 E HA -0.337 nan 4.350 nan 0.000 0.199 250 E C 2.127 178.718 176.600 -0.014 0.000 1.011 250 E CA 2.877 59.273 56.400 -0.006 0.000 0.815 250 E CB -0.548 29.150 29.700 -0.003 0.000 0.755 250 E HN -0.115 8.139 8.360 -0.000 0.106 0.451 251 L N -0.841 120.371 121.223 -0.018 0.000 2.010 251 L HA -0.412 nan 4.340 nan 0.000 0.219 251 L C 1.765 178.623 176.870 -0.020 0.000 1.077 251 L CA 3.463 58.288 54.840 -0.025 0.000 0.773 251 L CB -0.386 41.643 42.059 -0.049 0.000 0.892 251 L HN -0.469 7.748 8.230 -0.022 0.000 0.436 252 L N -2.049 119.175 121.223 0.002 0.000 1.971 252 L HA -0.492 nan 4.340 nan 0.000 0.215 252 L C 1.808 178.652 176.870 -0.043 0.000 1.072 252 L CA 3.355 58.194 54.840 -0.002 0.000 0.758 252 L CB -1.138 40.908 42.059 -0.022 0.000 0.889 252 L HN -0.515 7.723 8.230 0.013 0.000 0.433 253 R N -2.129 118.345 120.500 -0.044 0.000 2.122 253 R HA -0.543 nan 4.340 nan 0.000 0.236 253 R C 1.988 178.223 176.300 -0.108 0.000 1.129 253 R CA 4.002 60.062 56.100 -0.065 0.000 0.925 253 R CB -0.274 29.999 30.300 -0.045 0.000 0.850 253 R HN 0.189 8.443 8.270 -0.027 0.000 0.431 254 T N 0.825 115.325 114.554 -0.090 0.000 2.684 254 T HA -0.256 nan 4.350 nan 0.000 0.267 254 T C 2.072 176.675 174.700 -0.161 0.000 1.036 254 T CA 4.256 66.282 62.100 -0.123 0.000 1.148 254 T CB -0.480 68.379 68.868 -0.015 0.000 0.863 254 T HN -0.187 8.020 8.240 -0.055 0.000 0.436 255 L N 1.137 122.300 121.223 -0.100 0.000 1.997 255 L HA -0.365 nan 4.340 nan 0.000 0.216 255 L C 1.522 178.314 176.870 -0.129 0.000 1.074 255 L CA 3.413 58.186 54.840 -0.110 0.000 0.763 255 L CB -0.412 41.588 42.059 -0.098 0.000 0.890 255 L HN 0.064 8.251 8.230 -0.072 0.000 0.434 256 I N -3.739 116.755 120.570 -0.126 0.000 2.179 256 I HA -0.420 nan 4.170 nan 0.000 0.242 256 I C 1.377 177.394 176.117 -0.167 0.000 1.088 256 I CA 2.437 63.663 61.300 -0.123 0.000 1.357 256 I CB 0.049 37.984 38.000 -0.108 0.000 1.051 256 I HN -0.152 7.991 8.210 -0.111 0.000 0.409 257 A N -0.691 121.967 122.820 -0.269 0.000 1.894 257 A HA -0.264 nan 4.320 nan 0.000 0.220 257 A C 0.460 177.813 177.584 -0.386 0.000 1.237 257 A CA 2.408 54.190 52.037 -0.425 0.000 0.660 257 A CB 0.422 18.972 19.000 -0.750 0.000 0.835 257 A HN 0.144 8.144 8.150 -0.250 0.000 0.461 258 H N -8.122 110.934 119.070 -0.023 0.000 2.596 258 H HA 0.361 nan 4.556 nan 0.000 0.240 258 H C -2.227 173.087 175.328 -0.024 0.000 1.406 258 H CA -3.520 52.517 56.048 -0.018 0.000 1.504 258 H CB -1.230 28.527 29.762 -0.008 0.000 1.688 258 H HN -0.506 7.434 8.280 -0.566 0.000 0.546 259 P HA -0.125 nan 4.420 nan 0.000 0.236 259 P C 0.158 177.450 177.300 -0.013 0.000 1.172 259 P CA 1.096 64.177 63.100 -0.032 0.000 0.759 259 P CB -0.409 31.254 31.700 -0.062 0.000 0.843 260 G N -0.737 108.091 108.800 0.046 0.000 2.534 260 G HA2 -0.219 nan 3.960 nan 0.000 0.217 260 G HA3 -0.219 nan 3.960 nan 0.000 0.217 260 G C -0.787 174.161 174.900 0.081 0.000 1.128 260 G CA 0.215 45.343 45.100 0.045 0.000 0.784 260 G HN 0.186 8.424 8.290 0.083 0.101 0.542 261 H N -0.045 119.013 119.070 -0.019 0.000 2.747 261 H HA 0.226 nan 4.556 nan 0.000 0.371 261 H C -1.766 173.535 175.328 -0.044 0.000 1.161 261 H CA -1.454 54.571 56.048 -0.038 0.000 1.167 261 H CB 3.401 33.135 29.762 -0.048 0.000 1.732 261 H HN -0.641 7.687 8.280 0.146 0.040 0.544 262 E N 3.643 123.397 120.200 -0.744 0.000 2.383 262 E HA -0.144 nan 4.350 nan 0.000 0.257 262 E C -0.215 176.296 176.600 -0.150 0.000 1.079 262 E CA 0.051 56.193 56.400 -0.429 0.000 0.934 262 E CB -0.169 29.233 29.700 -0.497 0.000 0.978 262 E HN 0.217 7.739 8.360 -1.395 0.000 0.462 263 S N 6.834 122.532 115.700 -0.003 0.000 2.589 263 S HA 0.020 nan 4.470 nan 0.000 0.265 263 S C 0.985 175.672 174.600 0.144 0.000 1.342 263 S CA -0.562 57.699 58.200 0.102 0.000 1.005 263 S CB 1.618 64.884 63.200 0.110 0.000 0.909 263 S HN 0.508 9.173 8.310 -0.056 -0.389 0.555 264 S N 2.516 118.295 115.700 0.131 0.000 2.374 264 S HA -0.421 nan 4.470 nan 0.000 0.227 264 S C 2.215 176.877 174.600 0.104 0.000 1.037 264 S CA 3.795 62.072 58.200 0.128 0.000 1.024 264 S CB -0.335 62.915 63.200 0.084 0.000 0.861 264 S HN 0.808 9.188 8.310 0.117 0.000 0.456 265 Q N 0.865 120.702 119.800 0.062 0.000 2.016 265 Q HA -0.250 nan 4.340 nan 0.000 0.200 265 Q C 2.682 178.639 176.000 -0.072 0.000 0.978 265 Q CA 3.181 58.959 55.803 -0.042 0.000 0.833 265 Q CB -0.309 28.353 28.738 -0.126 0.000 0.895 265 Q HN -0.375 7.922 8.270 0.079 0.020 0.427 266 F N -0.415 119.500 119.950 -0.058 0.000 2.216 266 F HA -0.353 nan 4.527 nan 0.000 0.300 266 F C 2.258 178.085 175.800 0.044 0.000 1.085 266 F CA 3.940 61.914 58.000 -0.043 0.000 1.326 266 F CB -0.312 38.635 39.000 -0.088 0.000 1.027 266 F HN -0.448 8.059 8.300 0.344 0.000 0.497 267 H N 0.308 119.435 119.070 0.095 0.000 2.293 267 H HA -0.359 nan 4.556 nan 0.000 0.300 267 H C 2.340 177.683 175.328 0.025 0.000 1.082 267 H CA 2.901 58.977 56.048 0.046 0.000 1.308 267 H CB -0.347 29.434 29.762 0.031 0.000 1.375 267 H HN 0.025 8.468 8.280 0.291 0.011 0.495 268 S N -0.148 115.528 115.700 -0.040 0.000 2.359 268 S HA -0.389 nan 4.470 nan 0.000 0.223 268 S C 2.377 176.942 174.600 -0.059 0.000 1.039 268 S CA 3.883 62.013 58.200 -0.118 0.000 1.042 268 S CB -0.077 63.072 63.200 -0.087 0.000 0.915 268 S HN -0.597 7.666 8.310 0.030 0.064 0.439 269 I N 1.274 121.810 120.570 -0.057 0.000 2.286 269 I HA -0.341 nan 4.170 nan 0.000 0.248 269 I C 0.704 176.844 176.117 0.038 0.000 1.115 269 I CA 1.881 63.158 61.300 -0.038 0.000 1.392 269 I CB -0.612 37.294 38.000 -0.156 0.000 1.065 269 I HN -0.210 7.944 8.210 -0.094 0.000 0.418 270 R N 0.197 120.746 120.500 0.082 0.000 2.073 270 R HA -0.466 nan 4.340 nan 0.000 0.234 270 R C 2.159 178.525 176.300 0.110 0.000 1.134 270 R CA 4.223 60.401 56.100 0.129 0.000 0.952 270 R CB -0.386 30.024 30.300 0.184 0.000 0.850 270 R HN 0.347 8.492 8.270 0.088 0.177 0.433 271 D N 0.133 120.575 120.400 0.070 0.000 2.106 271 D HA -0.298 nan 4.640 nan 0.000 0.191 271 D C 2.467 178.803 176.300 0.059 0.000 0.997 271 D CA 3.490 57.510 54.000 0.032 0.000 0.834 271 D CB -0.516 40.240 40.800 -0.074 0.000 0.956 271 D HN -0.036 8.365 8.370 0.051 0.000 0.448 272 I N -0.686 119.926 120.570 0.069 0.000 2.091 272 I HA -0.558 nan 4.170 nan 0.000 0.239 272 I C 1.852 178.107 176.117 0.230 0.000 1.061 272 I CA 3.942 65.325 61.300 0.138 0.000 1.317 272 I CB -0.059 38.037 38.000 0.159 0.000 1.031 272 I HN -0.562 7.673 8.210 0.042 0.000 0.401 273 I N -1.004 119.679 120.570 0.188 0.000 2.264 273 I HA -0.621 nan 4.170 nan 0.000 0.248 273 I C 1.323 177.560 176.117 0.199 0.000 1.111 273 I CA 4.194 65.609 61.300 0.192 0.000 1.382 273 I CB -0.027 38.049 38.000 0.127 0.000 1.060 273 I HN -0.222 8.072 8.210 0.141 0.000 0.418 274 T N 2.743 117.393 114.554 0.160 0.000 2.833 274 T HA -0.313 nan 4.350 nan 0.000 0.269 274 T C 2.349 177.120 174.700 0.118 0.000 1.054 274 T CA 4.726 66.910 62.100 0.139 0.000 1.135 274 T CB -0.557 68.370 68.868 0.098 0.000 0.869 274 T HN 0.257 8.504 8.240 0.142 0.078 0.466 275 L N 1.038 122.322 121.223 0.101 0.000 2.007 275 L HA -0.271 nan 4.340 nan 0.000 0.205 275 L C 1.476 178.371 176.870 0.041 0.000 1.073 275 L CA 2.932 57.791 54.840 0.031 0.000 0.744 275 L CB -0.927 41.108 42.059 -0.041 0.000 0.898 275 L HN 0.013 8.169 8.230 0.116 0.144 0.435 276 Y N -2.978 117.347 120.300 0.042 0.000 2.097 276 Y HA -0.385 nan 4.550 nan 0.000 0.282 276 Y C 1.862 177.792 175.900 0.049 0.000 1.152 276 Y CA 3.012 61.137 58.100 0.041 0.000 1.136 276 Y CB 0.106 38.590 38.460 0.040 0.000 0.975 276 Y HN -0.078 8.369 8.280 0.278 0.000 0.498 277 T N -3.760 110.944 114.554 0.250 0.000 3.067 277 T HA 0.116 nan 4.350 nan 0.000 0.257 277 T C 0.768 175.569 174.700 0.168 0.000 1.105 277 T CA 0.919 63.127 62.100 0.180 0.000 1.104 277 T CB 0.272 69.236 68.868 0.160 0.000 0.925 277 T HN 0.060 8.463 8.240 0.271 0.000 0.498 278 G N 0.524 109.413 108.800 0.149 0.000 2.168 278 G HA2 -0.380 nan 3.960 nan 0.000 0.257 278 G HA3 -0.380 nan 3.960 nan 0.000 0.257 278 G C -1.619 173.375 174.900 0.157 0.000 0.997 278 G CA 0.748 45.918 45.100 0.116 0.000 0.708 278 G HN -0.176 7.968 8.290 0.144 0.232 0.520 279 Y N -0.274 120.054 120.300 0.047 0.000 2.361 279 Y HA 0.076 nan 4.550 nan 0.000 0.337 279 Y C -2.142 173.784 175.900 0.043 0.000 0.965 279 Y CA -1.524 56.599 58.100 0.039 0.000 1.091 279 Y CB 2.389 40.869 38.460 0.034 0.000 1.182 279 Y HN -0.999 7.391 8.280 0.256 0.043 0.450 280 D N 7.396 127.624 120.400 -0.287 0.000 2.359 280 D HA -0.016 nan 4.640 nan 0.000 0.230 280 D C -0.882 175.306 176.300 -0.187 0.000 1.118 280 D CA 0.031 53.950 54.000 -0.136 0.000 0.844 280 D CB 0.659 41.384 40.800 -0.125 0.000 1.059 280 D HN 0.067 8.110 8.370 -0.545 0.000 0.493 281 V N 6.229 126.210 119.914 0.111 0.000 3.252 281 V HA 0.293 nan 4.120 nan 0.000 0.350 281 V C -0.473 175.671 176.094 0.083 0.000 1.329 281 V CA -2.035 60.385 62.300 0.201 0.000 1.258 281 V CB 0.186 32.186 31.823 0.296 0.000 1.208 281 V HN 0.365 8.654 8.190 0.166 0.000 0.462 282 G N 0.192 109.006 108.800 0.024 0.000 2.756 282 G HA2 -0.444 nan 3.960 nan 0.000 0.239 282 G HA3 -0.444 nan 3.960 nan 0.000 0.239 282 G C 0.262 175.156 174.900 -0.010 0.000 0.757 282 G CA 1.468 46.569 45.100 0.003 0.000 1.016 282 G HN -0.513 7.790 8.290 -0.012 -0.020 0.353 283 T N 3.300 117.828 114.554 -0.044 0.000 11.912 283 T HA -0.704 nan 4.350 nan 0.000 0.419 283 T C 1.750 176.416 174.700 -0.057 0.000 1.441 283 T CA 4.324 66.372 62.100 -0.086 0.000 2.397 283 T CB -1.491 67.321 68.868 -0.092 0.000 2.874 283 T HN 0.472 8.682 8.240 -0.051 0.000 0.903 284 E N 3.513 123.697 120.200 -0.027 0.000 2.114 284 E HA -0.463 nan 4.350 nan 0.000 0.199 284 E C 1.915 178.514 176.600 -0.001 0.000 1.008 284 E CA 2.960 59.352 56.400 -0.013 0.000 0.810 284 E CB -0.418 29.285 29.700 0.005 0.000 0.739 284 E HN -0.023 8.295 8.360 -0.021 0.029 0.456 285 G N -1.614 107.202 108.800 0.026 0.000 2.433 285 G HA2 -0.323 nan 3.960 nan 0.000 0.216 285 G HA3 -0.323 nan 3.960 nan 0.000 0.216 285 G C 1.336 176.263 174.900 0.045 0.000 1.186 285 G CA 2.324 47.456 45.100 0.053 0.000 0.779 285 G HN 0.151 8.379 8.290 0.031 0.081 0.543 286 S N 2.697 118.420 115.700 0.037 0.000 2.365 286 S HA -0.348 nan 4.470 nan 0.000 0.225 286 S C 2.091 176.641 174.600 -0.083 0.000 1.039 286 S CA 4.031 62.257 58.200 0.043 0.000 1.033 286 S CB -0.289 62.919 63.200 0.013 0.000 0.887 286 S HN -0.368 7.960 8.310 0.029 0.000 0.447 287 I N 0.859 121.359 120.570 -0.117 0.000 2.264 287 I HA -0.584 nan 4.170 nan 0.000 0.248 287 I C 1.542 177.586 176.117 -0.120 0.000 1.111 287 I CA 4.098 65.303 61.300 -0.158 0.000 1.382 287 I CB -0.306 37.626 38.000 -0.113 0.000 1.060 287 I HN 0.474 8.630 8.210 -0.090 0.000 0.418 288 S N 0.646 116.314 115.700 -0.052 0.000 2.359 288 S HA -0.370 nan 4.470 nan 0.000 0.224 288 S C 1.957 176.555 174.600 -0.004 0.000 1.035 288 S CA 4.141 62.331 58.200 -0.017 0.000 1.018 288 S CB -0.525 62.684 63.200 0.015 0.000 0.876 288 S HN -0.189 8.021 8.310 -0.035 0.079 0.448 289 M N 1.578 121.191 119.600 0.021 0.000 2.086 289 M HA -0.465 nan 4.480 nan 0.000 0.261 289 M C 1.995 178.280 176.300 -0.025 0.000 1.067 289 M CA 4.382 59.752 55.300 0.115 0.000 1.116 289 M CB -0.110 32.673 32.600 0.306 0.000 1.348 289 M HN -0.052 8.184 8.290 0.026 0.069 0.407 290 Q N -1.387 118.140 119.800 -0.454 0.000 2.135 290 Q HA -0.416 nan 4.340 nan 0.000 0.204 290 Q C 2.628 178.500 176.000 -0.213 0.000 0.981 290 Q CA 3.498 58.867 55.803 -0.723 0.000 0.856 290 Q CB -0.410 27.837 28.738 -0.818 0.000 0.902 290 Q HN 0.396 8.243 8.270 -0.429 0.166 0.425 291 E N -0.209 119.915 120.200 -0.127 0.000 2.031 291 E HA -0.375 nan 4.350 nan 0.000 0.193 291 E C 2.553 179.161 176.600 0.013 0.000 0.994 291 E CA 2.715 59.085 56.400 -0.050 0.000 0.800 291 E CB -0.401 29.274 29.700 -0.041 0.000 0.752 291 E HN 0.305 8.570 8.360 -0.150 0.005 0.447 292 G N -0.803 108.027 108.800 0.051 0.000 2.440 292 G HA2 -0.326 nan 3.960 nan 0.000 0.218 292 G HA3 -0.326 nan 3.960 nan 0.000 0.218 292 G C 0.883 175.854 174.900 0.119 0.000 1.154 292 G CA 1.997 47.148 45.100 0.085 0.000 0.767 292 G HN -0.159 8.154 8.290 0.038 0.000 0.552 293 F N 3.263 123.226 119.950 0.023 0.000 2.095 293 F HA -0.370 nan 4.527 nan 0.000 0.298 293 F C 1.346 177.111 175.800 -0.058 0.000 1.104 293 F CA 3.756 61.781 58.000 0.042 0.000 1.232 293 F CB 0.370 39.461 39.000 0.151 0.000 0.987 293 F HN -0.139 8.347 8.300 0.309 0.000 0.475 294 L N -1.997 119.307 121.223 0.135 0.000 1.994 294 L HA -0.570 nan 4.340 nan 0.000 0.208 294 L C 1.795 178.596 176.870 -0.115 0.000 1.071 294 L CA 3.084 57.905 54.840 -0.030 0.000 0.745 294 L CB -0.680 41.369 42.059 -0.017 0.000 0.892 294 L HN -0.240 8.117 8.230 0.211 0.000 0.431 295 A N -1.319 121.463 122.820 -0.064 0.000 1.896 295 A HA -0.517 nan 4.320 nan 0.000 0.220 295 A C 2.049 179.571 177.584 -0.103 0.000 1.206 295 A CA 3.637 55.635 52.037 -0.067 0.000 0.647 295 A CB -1.200 17.785 19.000 -0.025 0.000 0.828 295 A HN 0.370 8.506 8.150 -0.024 0.000 0.455 296 T N 1.317 115.803 114.554 -0.114 0.000 2.708 296 T HA -0.304 nan 4.350 nan 0.000 0.266 296 T C 1.976 176.552 174.700 -0.207 0.000 1.037 296 T CA 5.001 67.023 62.100 -0.130 0.000 1.146 296 T CB -0.309 68.501 68.868 -0.096 0.000 0.865 296 T HN -0.344 7.843 8.240 -0.088 0.000 0.435 297 V N 2.285 122.000 119.914 -0.331 0.000 2.282 297 V HA -0.543 nan 4.120 nan 0.000 0.249 297 V C 2.005 177.939 176.094 -0.266 0.000 1.057 297 V CA 4.331 66.382 62.300 -0.415 0.000 1.032 297 V CB -1.146 30.236 31.823 -0.735 0.000 0.645 297 V HN -0.026 7.924 8.190 -0.401 0.000 0.447 298 R N -1.647 118.708 120.500 -0.241 0.000 2.082 298 R HA -0.470 nan 4.340 nan 0.000 0.234 298 R C 1.951 178.099 176.300 -0.254 0.000 1.136 298 R CA 3.857 59.834 56.100 -0.205 0.000 0.935 298 R CB -0.399 29.809 30.300 -0.152 0.000 0.842 298 R HN 0.512 8.529 8.270 -0.232 0.114 0.430 299 E N -0.590 119.449 120.200 -0.267 0.000 2.097 299 E HA -0.329 nan 4.350 nan 0.000 0.196 299 E C 2.622 178.678 176.600 -0.907 0.000 1.000 299 E CA 2.849 59.025 56.400 -0.373 0.000 0.804 299 E CB 0.020 29.583 29.700 -0.229 0.000 0.740 299 E HN -0.368 7.867 8.360 -0.209 0.000 0.454 300 C N -1.474 117.337 119.300 -0.814 0.000 2.432 300 C HA -0.170 nan 4.460 nan 0.000 0.280 300 C C 2.630 177.259 174.990 -0.602 0.000 1.353 300 C CA 3.112 61.519 59.018 -1.018 0.000 1.766 300 C CB -1.836 25.739 27.740 -0.275 0.000 1.924 300 C HN 0.287 8.154 8.230 -0.475 0.078 0.509 301 A N 0.632 123.260 122.820 -0.321 0.000 1.968 301 A HA -0.139 nan 4.320 nan 0.000 0.217 301 A C 1.336 178.862 177.584 -0.097 0.000 1.169 301 A CA 2.995 54.952 52.037 -0.134 0.000 0.638 301 A CB -0.365 18.516 19.000 -0.197 0.000 0.812 301 A HN 0.242 8.061 8.150 -0.315 0.142 0.446 302 S N -2.800 112.784 115.700 -0.194 0.000 2.607 302 S HA -0.134 nan 4.470 nan 0.000 0.224 302 S C -0.194 174.507 174.600 0.168 0.000 0.969 302 S CA 0.678 58.858 58.200 -0.033 0.000 0.927 302 S CB -0.365 62.811 63.200 -0.041 0.000 0.772 302 S HN -0.498 7.512 8.310 -0.321 0.107 0.533 303 F N 2.431 122.352 119.950 -0.049 0.000 2.412 303 F HA -0.049 nan 4.527 nan 0.000 0.348 303 F C 0.350 176.119 175.800 -0.052 0.000 1.102 303 F CA -1.347 56.587 58.000 -0.110 0.000 1.196 303 F CB 0.554 39.349 39.000 -0.342 0.000 1.144 303 F HN -0.898 7.275 8.300 -0.068 0.087 0.541 304 D N 4.701 125.196 120.400 0.158 0.000 2.416 304 D HA 0.033 nan 4.640 nan 0.000 0.240 304 D C 1.032 177.381 176.300 0.082 0.000 1.250 304 D CA -1.087 52.966 54.000 0.088 0.000 0.967 304 D CB -0.510 40.325 40.800 0.058 0.000 1.059 304 D HN 0.253 8.706 8.370 0.138 0.000 0.512 305 L N 3.700 124.957 121.223 0.057 0.000 2.357 305 L HA -0.371 nan 4.340 nan 0.000 0.220 305 L C 1.302 178.215 176.870 0.072 0.000 1.123 305 L CA 2.277 57.154 54.840 0.062 0.000 0.782 305 L CB -0.468 41.586 42.059 -0.008 0.000 0.910 305 L HN -0.077 8.174 8.230 0.036 0.000 0.442 306 D N -0.478 119.946 120.400 0.041 0.000 2.146 306 D HA -0.113 nan 4.640 nan 0.000 0.209 306 D C 1.625 177.931 176.300 0.010 0.000 0.973 306 D CA 3.040 57.051 54.000 0.018 0.000 0.860 306 D CB -0.708 40.095 40.800 0.004 0.000 1.015 306 D HN -0.676 7.806 8.370 0.033 -0.093 0.465 307 A N 0.443 123.272 122.820 0.014 0.000 1.940 307 A HA -0.191 nan 4.320 nan 0.000 0.219 307 A C 2.041 179.599 177.584 -0.044 0.000 1.176 307 A CA 2.702 54.728 52.037 -0.018 0.000 0.631 307 A CB -0.751 18.243 19.000 -0.011 0.000 0.814 307 A HN -0.510 7.654 8.150 0.025 0.000 0.446 308 F N -0.918 118.930 119.950 -0.170 0.000 2.084 308 F HA -0.387 nan 4.527 nan 0.000 0.296 308 F C 1.077 176.738 175.800 -0.232 0.000 1.111 308 F CA 3.696 61.550 58.000 -0.243 0.000 1.224 308 F CB 0.416 39.290 39.000 -0.209 0.000 0.991 308 F HN 0.195 8.580 8.300 0.157 0.009 0.471 309 E N -0.825 119.358 120.200 -0.027 0.000 2.171 309 E HA -0.493 nan 4.350 nan 0.000 0.197 309 E C 2.607 179.093 176.600 -0.190 0.000 0.997 309 E CA 3.457 59.798 56.400 -0.097 0.000 0.810 309 E CB -0.351 29.342 29.700 -0.012 0.000 0.738 309 E HN -0.486 7.934 8.360 0.101 0.000 0.467 310 R N -1.990 118.399 120.500 -0.185 0.000 2.057 310 R HA -0.285 nan 4.340 nan 0.000 0.229 310 R C 1.960 178.072 176.300 -0.314 0.000 1.136 310 R CA 3.297 59.287 56.100 -0.183 0.000 0.952 310 R CB -0.039 30.188 30.300 -0.122 0.000 0.848 310 R HN -0.413 7.681 8.270 -0.134 0.096 0.430 311 E N 0.755 120.690 120.200 -0.443 0.000 2.086 311 E HA -0.343 nan 4.350 nan 0.000 0.205 311 E C 2.507 178.441 176.600 -1.111 0.000 1.027 311 E CA 3.143 59.131 56.400 -0.687 0.000 0.830 311 E CB -0.468 28.741 29.700 -0.817 0.000 0.751 311 E HN -0.106 7.873 8.360 -0.366 0.162 0.456 312 L N -1.367 119.180 121.223 -1.127 0.000 1.994 312 L HA -0.299 nan 4.340 nan 0.000 0.208 312 L C 2.085 178.767 176.870 -0.313 0.000 1.071 312 L CA 3.376 57.650 54.840 -0.942 0.000 0.745 312 L CB -0.123 41.605 42.059 -0.551 0.000 0.892 312 L HN 0.302 7.820 8.230 -1.010 0.105 0.431 313 L N -2.583 118.515 121.223 -0.208 0.000 2.079 313 L HA -0.563 nan 4.340 nan 0.000 0.210 313 L C 1.976 178.848 176.870 0.004 0.000 1.081 313 L CA 3.471 58.281 54.840 -0.051 0.000 0.752 313 L CB -0.581 41.442 42.059 -0.060 0.000 0.896 313 L HN -0.127 7.832 8.230 -0.268 0.110 0.433 314 S N 0.097 115.755 115.700 -0.070 0.000 2.370 314 S HA -0.289 nan 4.470 nan 0.000 0.226 314 S C 2.136 176.870 174.600 0.223 0.000 1.033 314 S CA 3.489 61.710 58.200 0.035 0.000 1.011 314 S CB -0.500 62.695 63.200 -0.009 0.000 0.852 314 S HN 0.424 8.605 8.310 -0.198 0.010 0.457 315 W N 1.623 122.957 121.300 0.056 0.000 2.335 315 W HA -0.259 nan 4.660 nan 0.000 0.311 315 W C 2.171 178.829 176.519 0.230 0.000 1.213 315 W CA 1.188 58.613 57.345 0.133 0.000 1.274 315 W CB -1.016 28.505 29.460 0.100 0.000 1.148 315 W HN -0.904 7.204 8.180 0.016 0.082 0.498 316 Q N -1.018 119.063 119.800 0.470 0.000 2.084 316 Q HA -0.412 nan 4.340 nan 0.000 0.202 316 Q C 2.083 178.176 176.000 0.155 0.000 0.978 316 Q CA 3.504 59.451 55.803 0.240 0.000 0.844 316 Q CB -0.280 28.513 28.738 0.092 0.000 0.898 316 Q HN -0.379 8.112 8.270 0.479 0.067 0.426 317 E N 0.031 120.311 120.200 0.133 0.000 2.058 317 E HA -0.380 nan 4.350 nan 0.000 0.194 317 E C 2.424 179.082 176.600 0.098 0.000 0.997 317 E CA 3.410 59.863 56.400 0.088 0.000 0.801 317 E CB -0.084 29.655 29.700 0.066 0.000 0.746 317 E HN 0.304 8.749 8.360 0.142 0.000 0.450 318 S N 0.192 115.973 115.700 0.134 0.000 2.402 318 S HA -0.256 nan 4.470 nan 0.000 0.229 318 S C 2.170 176.851 174.600 0.135 0.000 1.021 318 S CA 3.838 62.110 58.200 0.121 0.000 0.974 318 S CB -0.269 63.019 63.200 0.147 0.000 0.800 318 S HN 0.041 8.451 8.310 0.167 0.000 0.484 319 L N 1.998 123.331 121.223 0.183 0.000 1.994 319 L HA -0.331 nan 4.340 nan 0.000 0.208 319 L C 1.219 178.185 176.870 0.161 0.000 1.071 319 L CA 3.059 58.024 54.840 0.208 0.000 0.745 319 L CB -0.283 41.900 42.059 0.206 0.000 0.892 319 L HN -0.074 8.184 8.230 0.210 0.098 0.431 320 Q N -1.543 118.321 119.800 0.106 0.000 2.084 320 Q HA -0.302 nan 4.340 nan 0.000 0.202 320 Q C 2.088 178.115 176.000 0.045 0.000 0.978 320 Q CA 2.887 58.732 55.803 0.069 0.000 0.844 320 Q CB -0.121 28.645 28.738 0.047 0.000 0.898 320 Q HN -0.081 8.253 8.270 0.108 0.000 0.426 321 K N -1.746 118.674 120.400 0.033 0.000 2.001 321 K HA -0.192 nan 4.320 nan 0.000 0.208 321 K C 1.675 178.236 176.600 -0.066 0.000 1.048 321 K CA 2.506 58.791 56.287 -0.004 0.000 0.932 321 K CB 0.679 33.183 32.500 0.006 0.000 0.715 321 K HN 0.155 8.328 8.250 0.052 0.109 0.437 322 C N -4.018 115.203 119.300 -0.132 0.000 2.456 322 C HA -0.079 nan 4.460 nan 0.000 0.279 322 C C -0.379 174.159 174.990 -0.752 0.000 1.427 322 C CA 0.955 59.733 59.018 -0.399 0.000 1.778 322 C CB -0.061 27.421 27.740 -0.430 0.000 1.842 322 C HN -0.370 7.717 8.230 -0.060 0.108 0.531 323 H N -4.405 114.684 119.070 0.033 0.000 3.086 323 H HA 0.067 nan 4.556 nan 0.000 0.353 323 H C -2.471 172.870 175.328 0.021 0.000 1.134 323 H CA -1.551 54.511 56.048 0.023 0.000 1.248 323 H CB 1.989 31.766 29.762 0.025 0.000 1.878 323 H HN -0.761 7.451 8.280 -0.060 0.033 0.527 324 N N 2.999 121.766 118.700 0.110 0.000 2.543 324 N HA -0.116 nan 4.740 nan 0.000 0.289 324 N C -1.467 174.088 175.510 0.075 0.000 1.223 324 N CA 0.887 53.978 53.050 0.068 0.000 1.080 324 N CB -0.401 38.110 38.487 0.040 0.000 1.450 324 N HN 0.335 8.775 8.380 0.101 0.000 0.501 325 L N 5.506 126.783 121.223 0.089 0.000 2.427 325 L HA 0.190 nan 4.340 nan 0.000 0.264 325 L C -1.983 174.915 176.870 0.047 0.000 0.989 325 L CA -0.919 53.963 54.840 0.070 0.000 0.865 325 L CB 2.334 44.449 42.059 0.093 0.000 1.209 325 L HN 0.140 8.417 8.230 0.100 0.012 0.430 326 S N 4.427 120.138 115.700 0.018 0.000 2.457 326 S HA 0.110 nan 4.470 nan 0.000 0.289 326 S C -0.642 173.939 174.600 -0.032 0.000 1.163 326 S CA -1.037 57.160 58.200 -0.004 0.000 1.078 326 S CB 1.156 64.353 63.200 -0.006 0.000 0.987 326 S HN 0.142 8.461 8.310 0.016 0.000 0.482 327 I N 4.164 124.690 120.570 -0.074 0.000 2.797 327 I HA 0.162 nan 4.170 nan 0.000 0.310 327 I C -0.408 175.643 176.117 -0.110 0.000 0.990 327 I CA -1.906 59.316 61.300 -0.131 0.000 1.228 327 I CB 1.797 39.615 38.000 -0.303 0.000 1.406 327 I HN 0.121 8.286 8.210 -0.075 0.000 0.534 328 S N 5.000 120.640 115.700 -0.100 0.000 2.558 328 S HA -0.033 nan 4.470 nan 0.000 0.291 328 S C 0.339 174.901 174.600 -0.063 0.000 1.306 328 S CA -1.365 56.795 58.200 -0.066 0.000 1.056 328 S CB 0.840 64.008 63.200 -0.053 0.000 0.836 328 S HN 0.148 8.395 8.310 -0.105 0.000 0.504 329 P HA -0.072 nan 4.420 nan 0.000 0.221 329 P C -0.201 177.098 177.300 -0.002 0.000 1.150 329 P CA 1.935 65.022 63.100 -0.021 0.000 0.800 329 P CB 0.224 31.918 31.700 -0.011 0.000 0.787 330 Q N -3.316 116.488 119.800 0.006 0.000 2.451 330 Q HA -0.007 nan 4.340 nan 0.000 0.206 330 Q C 1.229 177.286 176.000 0.094 0.000 0.947 330 Q CA 0.369 56.199 55.803 0.045 0.000 0.937 330 Q CB -0.190 28.562 28.738 0.023 0.000 1.025 330 Q HN -0.387 7.839 8.270 -0.010 0.039 0.511 331 A N 1.467 124.313 122.820 0.043 0.000 1.844 331 A HA -0.340 nan 4.320 nan 0.000 0.214 331 A C 1.319 178.989 177.584 0.143 0.000 1.217 331 A CA 3.056 55.133 52.037 0.067 0.000 0.644 331 A CB -0.963 17.971 19.000 -0.110 0.000 0.850 331 A HN -0.444 7.513 8.150 -0.008 0.189 0.456 332 I N -3.076 117.538 120.570 0.074 0.000 2.145 332 I HA -0.443 nan 4.170 nan 0.000 0.244 332 I C -0.796 175.393 176.117 0.121 0.000 1.075 332 I CA 5.207 66.576 61.300 0.115 0.000 1.332 332 I CB -2.478 35.561 38.000 0.065 0.000 1.033 332 I HN 0.489 8.695 8.210 -0.007 0.000 0.410 333 P HA -0.214 nan 4.420 nan 0.000 0.216 333 P C 1.572 178.967 177.300 0.158 0.000 1.150 333 P CA 2.791 65.957 63.100 0.111 0.000 0.837 333 P CB -0.539 31.221 31.700 0.100 0.000 0.786 334 F N 0.016 120.005 119.950 0.066 0.000 2.075 334 F HA -0.360 nan 4.527 nan 0.000 0.297 334 F C 1.463 177.318 175.800 0.091 0.000 1.113 334 F CA 2.928 60.978 58.000 0.084 0.000 1.218 334 F CB 0.236 39.292 39.000 0.094 0.000 0.984 334 F HN -0.357 8.140 8.300 0.328 0.000 0.472 335 I N -1.302 119.245 120.570 -0.038 0.000 2.194 335 I HA -0.545 nan 4.170 nan 0.000 0.246 335 I C 1.171 177.205 176.117 -0.139 0.000 1.093 335 I CA 3.976 65.201 61.300 -0.126 0.000 1.355 335 I CB -0.255 37.829 38.000 0.139 0.000 1.046 335 I HN -0.267 8.067 8.210 0.207 0.000 0.413 336 L N -0.187 121.021 121.223 -0.025 0.000 2.093 336 L HA -0.352 nan 4.340 nan 0.000 0.208 336 L C 1.856 178.669 176.870 -0.094 0.000 1.085 336 L CA 3.432 58.261 54.840 -0.018 0.000 0.755 336 L CB -0.879 41.206 42.059 0.043 0.000 0.904 336 L HN -0.023 8.227 8.230 0.038 0.003 0.435 337 R N -0.157 120.278 120.500 -0.108 0.000 2.073 337 R HA -0.386 nan 4.340 nan 0.000 0.234 337 R C 2.393 178.579 176.300 -0.191 0.000 1.134 337 R CA 3.424 59.465 56.100 -0.098 0.000 0.952 337 R CB -0.188 30.100 30.300 -0.020 0.000 0.850 337 R HN -0.052 8.084 8.270 -0.080 0.086 0.433 338 M N -0.471 118.913 119.600 -0.361 0.000 2.086 338 M HA -0.273 nan 4.480 nan 0.000 0.261 338 M C 2.578 178.512 176.300 -0.609 0.000 1.067 338 M CA 2.434 57.446 55.300 -0.479 0.000 1.116 338 M CB -1.080 31.152 32.600 -0.613 0.000 1.348 338 M HN -0.318 7.700 8.290 -0.452 0.000 0.407 339 L N -1.722 119.195 121.223 -0.509 0.000 2.043 339 L HA -0.381 nan 4.340 nan 0.000 0.212 339 L C 1.972 178.723 176.870 -0.198 0.000 1.075 339 L CA 2.659 57.242 54.840 -0.428 0.000 0.752 339 L CB -1.236 40.681 42.059 -0.237 0.000 0.891 339 L HN 0.236 8.223 8.230 -0.405 0.000 0.432 340 R N -2.206 118.214 120.500 -0.134 0.000 2.092 340 R HA -0.242 nan 4.340 nan 0.000 0.231 340 R C 3.275 179.599 176.300 0.039 0.000 1.119 340 R CA 2.727 58.794 56.100 -0.053 0.000 0.970 340 R CB 0.198 30.456 30.300 -0.071 0.000 0.864 340 R HN -0.474 7.694 8.270 -0.159 0.007 0.440 341 I N 0.458 121.035 120.570 0.010 0.000 2.208 341 I HA -0.435 nan 4.170 nan 0.000 0.245 341 I C 1.209 177.484 176.117 0.263 0.000 1.097 341 I CA 3.349 64.713 61.300 0.108 0.000 1.363 341 I CB 0.011 38.062 38.000 0.084 0.000 1.051 341 I HN -0.179 7.903 8.210 -0.079 0.080 0.413 342 F N -5.152 114.779 119.950 -0.032 0.000 2.583 342 F HA -0.245 nan 4.527 nan 0.000 0.297 342 F C 0.330 176.109 175.800 -0.034 0.000 1.131 342 F CA 0.615 58.579 58.000 -0.059 0.000 1.467 342 F CB -0.986 37.940 39.000 -0.123 0.000 1.097 342 F HN -0.640 7.691 8.300 0.192 0.084 0.586 343 H N 0.000 119.124 119.070 0.091 0.000 2.539 343 H HA 0.000 nan 4.556 nan 0.000 0.296 343 H CA 0.000 56.060 56.048 0.021 0.000 1.023 343 H CB 0.000 29.764 29.762 0.003 0.000 1.292 343 H HN 0.000 8.211 8.280 0.277 0.235 0.496