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 1ng5_1_A DATA FIRST_RESID 5 DATA SEQUENCE QERANYEKLQ QKFQMLMSKH QAHVRPQFES LEKINKDIVG WIKLSGTSLN DATA SEQUENCE YPVLQGKTNH DYLNLDFERE HRRKGSIFMD FRNELKNLNH NTILYGHHVG DATA SEQUENCE DNTMFDVLED YLKQSFYEKH KIIEFDNKYG KYQLQVFSAY KTTTKDNYIR DATA SEQUENCE TDFENDQDYQ QFLDETKRKS VINSDVNVTV KDKIMTLSTC EDAYSETTKR DATA SEQUENCE IVVVAKIIKV S 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.024 176.000 0.039 0.000 1.003 5 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 5 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 6 E N 1.665 121.893 120.200 0.047 0.000 2.106 6 E HA -0.115 4.250 4.350 0.024 0.000 0.192 6 E C 1.530 178.218 176.600 0.148 0.000 0.984 6 E CA 1.202 57.628 56.400 0.044 0.000 0.806 6 E CB 0.292 30.042 29.700 0.083 0.000 0.750 6 E HN 0.469 nan 8.360 nan 0.000 0.458 7 R N 0.040 120.660 120.500 0.199 0.000 2.070 7 R HA -0.089 4.266 4.340 0.024 0.000 0.233 7 R C 2.469 178.907 176.300 0.230 0.000 1.137 7 R CA 1.216 57.476 56.100 0.268 0.000 0.945 7 R CB -0.367 30.047 30.300 0.190 0.000 0.845 7 R HN 0.144 nan 8.270 nan 0.000 0.430 8 A N 1.420 124.330 122.820 0.149 0.000 1.908 8 A HA -0.237 4.098 4.320 0.024 0.000 0.218 8 A C 1.736 179.403 177.584 0.138 0.000 1.181 8 A CA 1.896 54.008 52.037 0.125 0.000 0.627 8 A CB -0.802 18.249 19.000 0.085 0.000 0.818 8 A HN 0.446 nan 8.150 nan 0.000 0.445 9 N N -1.686 117.083 118.700 0.115 0.000 2.084 9 N HA -0.194 4.560 4.740 0.024 0.000 0.190 9 N C 1.629 177.258 175.510 0.198 0.000 1.030 9 N CA 1.706 54.826 53.050 0.117 0.000 0.849 9 N CB -0.359 38.135 38.487 0.010 0.000 1.012 9 N HN 0.545 nan 8.380 nan 0.000 0.423 10 Y N 1.493 121.968 120.300 0.292 0.000 2.224 10 Y HA -0.162 4.403 4.550 0.025 0.000 0.289 10 Y C 2.472 178.477 175.900 0.175 0.000 1.146 10 Y CA 0.969 59.225 58.100 0.260 0.000 1.182 10 Y CB -0.448 38.202 38.460 0.317 0.000 0.983 10 Y HN 0.188 nan 8.280 nan 0.000 0.524 11 E N 0.475 120.852 120.200 0.295 0.000 2.077 11 E HA -0.273 4.092 4.350 0.024 0.000 0.193 11 E C 2.282 178.977 176.600 0.157 0.000 0.989 11 E CA 1.437 57.952 56.400 0.193 0.000 0.800 11 E CB -0.099 29.689 29.700 0.146 0.000 0.746 11 E HN 0.393 nan 8.360 nan 0.000 0.452 12 K N 0.522 121.013 120.400 0.151 0.000 2.009 12 K HA -0.164 4.171 4.320 0.024 0.000 0.210 12 K C 2.360 179.030 176.600 0.118 0.000 1.049 12 K CA 1.335 57.694 56.287 0.119 0.000 0.929 12 K CB -0.231 32.342 32.500 0.122 0.000 0.714 12 K HN 0.226 nan 8.250 nan 0.000 0.440 13 L N 1.004 122.316 121.223 0.149 0.000 2.046 13 L HA -0.246 4.109 4.340 0.024 0.000 0.208 13 L C 2.350 179.314 176.870 0.157 0.000 1.077 13 L CA 1.614 56.519 54.840 0.109 0.000 0.747 13 L CB -0.307 41.721 42.059 -0.053 0.000 0.896 13 L HN 0.423 nan 8.230 nan 0.000 0.432 14 Q N -0.812 119.137 119.800 0.249 0.000 2.124 14 Q HA -0.268 4.087 4.340 0.024 0.000 0.202 14 Q C 2.114 178.159 176.000 0.075 0.000 0.977 14 Q CA 1.605 57.555 55.803 0.245 0.000 0.850 14 Q CB -0.113 28.780 28.738 0.258 0.000 0.901 14 Q HN 0.622 nan 8.270 nan 0.000 0.429 15 Q N 0.614 120.451 119.800 0.062 0.000 2.119 15 Q HA -0.143 4.212 4.340 0.024 0.000 0.201 15 Q C 2.049 178.025 176.000 -0.041 0.000 0.972 15 Q CA 0.957 56.765 55.803 0.008 0.000 0.847 15 Q CB -0.069 28.683 28.738 0.025 0.000 0.903 15 Q HN 0.213 nan 8.270 nan 0.000 0.433 16 K N 0.371 120.756 120.400 -0.026 0.000 2.026 16 K HA -0.185 4.150 4.320 0.024 0.000 0.208 16 K C 1.923 178.441 176.600 -0.136 0.000 1.048 16 K CA 1.139 57.391 56.287 -0.058 0.000 0.929 16 K CB -0.175 32.314 32.500 -0.018 0.000 0.713 16 K HN 0.100 nan 8.250 nan 0.000 0.439 17 F N 2.487 122.216 119.950 -0.368 0.000 2.134 17 F HA -0.191 4.350 4.527 0.023 0.000 0.299 17 F C 2.223 177.759 175.800 -0.440 0.000 1.097 17 F CA 1.613 59.262 58.000 -0.586 0.000 1.264 17 F CB -0.217 38.048 39.000 -1.225 0.000 1.001 17 F HN 0.164 nan 8.300 nan 0.000 0.479 18 Q N -0.599 118.967 119.800 -0.390 0.000 2.096 18 Q HA -0.261 4.093 4.340 0.024 0.000 0.204 18 Q C 2.355 178.147 176.000 -0.346 0.000 0.982 18 Q CA 1.858 57.447 55.803 -0.357 0.000 0.850 18 Q CB -0.442 28.197 28.738 -0.165 0.000 0.901 18 Q HN 0.458 nan 8.270 nan 0.000 0.422 19 M N 0.797 120.233 119.600 -0.273 0.000 2.086 19 M HA -0.159 4.335 4.480 0.024 0.000 0.261 19 M C 1.945 178.060 176.300 -0.308 0.000 1.067 19 M CA 1.544 56.703 55.300 -0.234 0.000 1.116 19 M CB -0.373 32.128 32.600 -0.166 0.000 1.348 19 M HN 0.258 nan 8.290 nan 0.000 0.407 20 L N 0.074 121.079 121.223 -0.364 0.000 2.042 20 L HA -0.275 4.080 4.340 0.024 0.000 0.210 20 L C 2.655 179.288 176.870 -0.395 0.000 1.076 20 L CA 1.115 55.744 54.840 -0.352 0.000 0.749 20 L CB -0.657 41.203 42.059 -0.332 0.000 0.893 20 L HN 0.320 nan 8.230 nan 0.000 0.432 21 M N -0.868 118.382 119.600 -0.583 0.000 2.175 21 M HA -0.128 4.367 4.480 0.024 0.000 0.264 21 M C 2.479 178.612 176.300 -0.280 0.000 1.063 21 M CA 1.494 56.514 55.300 -0.466 0.000 1.119 21 M CB -1.018 31.221 32.600 -0.603 0.000 1.377 21 M HN 0.226 nan 8.290 nan 0.000 0.415 22 S N 0.169 115.701 115.700 -0.280 0.000 2.345 22 S HA -0.098 4.387 4.470 0.024 0.000 0.219 22 S C 1.903 176.377 174.600 -0.211 0.000 1.031 22 S CA 0.969 59.046 58.200 -0.204 0.000 0.984 22 S CB -0.193 62.898 63.200 -0.183 0.000 0.874 22 S HN 0.391 nan 8.310 nan 0.000 0.451 23 K N 1.097 121.313 120.400 -0.308 0.000 1.977 23 K HA -0.160 4.174 4.320 0.024 0.000 0.218 23 K C 0.621 176.994 176.600 -0.380 0.000 1.051 23 K CA 1.520 57.550 56.287 -0.427 0.000 0.953 23 K CB -0.256 31.811 32.500 -0.722 0.000 0.727 23 K HN 0.433 nan 8.250 nan 0.000 0.445 24 H N 1.121 120.169 119.070 -0.037 0.000 2.713 24 H HA 0.042 4.613 4.556 0.025 0.000 0.294 24 H C 1.104 176.465 175.328 0.054 0.000 1.366 24 H CA -0.016 56.089 56.048 0.096 0.000 1.139 24 H CB 0.260 30.048 29.762 0.042 0.000 1.487 24 H HN 0.419 nan 8.280 nan 0.000 0.504 25 Q N 1.666 121.477 119.800 0.018 0.000 1.943 25 Q HA -0.195 4.160 4.340 0.024 0.000 0.213 25 Q C 1.754 177.717 176.000 -0.063 0.000 1.017 25 Q CA 2.144 57.920 55.803 -0.046 0.000 0.874 25 Q CB 0.004 28.701 28.738 -0.069 0.000 0.960 25 Q HN 0.582 nan 8.270 nan 0.000 0.417 26 A N 0.482 123.209 122.820 -0.156 0.000 2.250 26 A HA -0.036 4.299 4.320 0.024 0.000 0.208 26 A C -0.198 177.109 177.584 -0.462 0.000 1.254 26 A CA 0.286 52.150 52.037 -0.288 0.000 0.858 26 A CB -0.431 18.373 19.000 -0.327 0.000 0.820 26 A HN 0.358 nan 8.150 nan 0.000 0.484 27 H N -3.256 115.828 119.070 0.025 0.000 2.824 27 H HA 0.528 5.098 4.556 0.024 0.000 0.345 27 H C 0.454 175.801 175.328 0.033 0.000 1.252 27 H CA 0.134 56.197 56.048 0.025 0.000 1.246 27 H CB 1.740 31.520 29.762 0.030 0.000 1.908 27 H HN 0.090 nan 8.280 nan 0.000 0.601 28 V N 0.150 120.174 119.914 0.182 0.000 3.151 28 V HA 0.057 4.192 4.120 0.024 0.000 0.235 28 V C 2.044 178.240 176.094 0.170 0.000 1.501 28 V CA 0.743 63.136 62.300 0.155 0.000 1.211 28 V CB 0.133 32.013 31.823 0.095 0.000 1.049 28 V HN 0.644 nan 8.190 nan 0.000 0.455 29 R N 0.883 121.427 120.500 0.073 0.000 2.062 29 R HA 0.039 4.394 4.340 0.024 0.000 0.229 29 R C -0.361 175.936 176.300 -0.004 0.000 1.128 29 R CA 1.983 58.099 56.100 0.026 0.000 0.960 29 R CB -1.199 29.077 30.300 -0.040 0.000 0.855 29 R HN 0.455 nan 8.270 nan 0.000 0.432 30 P HA -0.179 nan 4.420 nan 0.000 0.217 30 P C 0.747 177.914 177.300 -0.221 0.000 1.151 30 P CA 1.587 64.471 63.100 -0.360 0.000 0.849 30 P CB 0.001 31.125 31.700 -0.960 0.000 0.787 31 Q N -1.791 117.942 119.800 -0.113 0.000 2.084 31 Q HA -0.118 4.236 4.340 0.024 0.000 0.202 31 Q C 1.747 177.561 176.000 -0.310 0.000 0.978 31 Q CA 1.530 57.233 55.803 -0.167 0.000 0.844 31 Q CB -0.901 27.701 28.738 -0.227 0.000 0.898 31 Q HN 0.307 nan 8.270 nan 0.000 0.426 32 F N 0.480 120.464 119.950 0.057 0.000 2.664 32 F HA 0.039 4.583 4.527 0.029 0.000 0.296 32 F C 1.959 177.768 175.800 0.015 0.000 1.125 32 F CA 0.437 58.467 58.000 0.049 0.000 1.444 32 F CB 0.191 39.202 39.000 0.019 0.000 1.114 32 F HN 0.021 nan 8.300 nan 0.000 0.576 33 E N -0.287 119.958 120.200 0.074 0.000 2.072 33 E HA -0.164 4.200 4.350 0.024 0.000 0.190 33 E C 2.392 179.005 176.600 0.022 0.000 0.982 33 E CA 1.201 57.620 56.400 0.032 0.000 0.803 33 E CB -0.595 29.087 29.700 -0.029 0.000 0.755 33 E HN 0.277 nan 8.360 nan 0.000 0.453 34 S N 0.597 116.291 115.700 -0.010 0.000 2.348 34 S HA -0.134 4.351 4.470 0.024 0.000 0.221 34 S C 1.991 176.604 174.600 0.022 0.000 1.033 34 S CA 0.710 58.908 58.200 -0.003 0.000 1.010 34 S CB -0.069 63.118 63.200 -0.022 0.000 0.891 34 S HN 0.047 nan 8.310 nan 0.000 0.442 35 L N 1.952 123.179 121.223 0.007 0.000 2.079 35 L HA -0.005 4.350 4.340 0.024 0.000 0.210 35 L C 2.468 179.407 176.870 0.115 0.000 1.081 35 L CA 1.784 56.658 54.840 0.057 0.000 0.752 35 L CB -1.182 40.897 42.059 0.034 0.000 0.896 35 L HN 0.428 nan 8.230 nan 0.000 0.433 36 E N -0.720 119.552 120.200 0.119 0.000 2.153 36 E HA -0.235 4.130 4.350 0.024 0.000 0.194 36 E C 2.035 178.692 176.600 0.094 0.000 0.988 36 E CA 0.953 57.424 56.400 0.117 0.000 0.811 36 E CB -0.066 29.698 29.700 0.107 0.000 0.746 36 E HN 0.453 nan 8.360 nan 0.000 0.466 37 K N 0.289 120.734 120.400 0.076 0.000 2.280 37 K HA -0.122 4.213 4.320 0.024 0.000 0.202 37 K C 1.880 178.529 176.600 0.082 0.000 1.047 37 K CA 0.619 56.946 56.287 0.066 0.000 0.942 37 K CB 0.093 32.623 32.500 0.049 0.000 0.739 37 K HN 0.137 nan 8.250 nan 0.000 0.457 38 I N 0.704 121.339 120.570 0.108 0.000 2.206 38 I HA -0.109 4.075 4.170 0.024 0.000 0.239 38 I C 0.765 176.967 176.117 0.141 0.000 1.078 38 I CA 0.993 62.379 61.300 0.144 0.000 1.367 38 I CB -0.785 37.344 38.000 0.216 0.000 1.078 38 I HN 0.121 nan 8.210 nan 0.000 0.413 39 N N 0.569 119.359 118.700 0.150 0.000 2.572 39 N HA 0.067 4.821 4.740 0.024 0.000 0.287 39 N C 0.283 175.869 175.510 0.127 0.000 1.136 39 N CA -0.207 52.926 53.050 0.138 0.000 0.900 39 N CB 1.674 40.258 38.487 0.163 0.000 1.484 39 N HN -0.006 nan 8.380 nan 0.000 0.526 40 K N 1.522 121.989 120.400 0.111 0.000 2.442 40 K HA -0.083 4.251 4.320 0.024 0.000 0.200 40 K C -0.149 176.518 176.600 0.111 0.000 1.045 40 K CA 1.150 57.501 56.287 0.106 0.000 0.937 40 K CB 0.302 32.856 32.500 0.090 0.000 0.757 40 K HN 0.434 nan 8.250 nan 0.000 0.474 41 D N 0.438 120.905 120.400 0.111 0.000 2.349 41 D HA 0.028 4.683 4.640 0.024 0.000 0.224 41 D C 0.095 176.414 176.300 0.031 0.000 1.029 41 D CA 0.383 54.434 54.000 0.085 0.000 0.879 41 D CB 0.137 41.008 40.800 0.118 0.000 0.906 41 D HN 0.247 nan 8.370 nan 0.000 0.528 42 I N 1.934 122.551 120.570 0.079 0.000 2.347 42 I HA -0.038 4.147 4.170 0.024 0.000 0.294 42 I C 1.605 177.822 176.117 0.167 0.000 1.090 42 I CA -0.301 61.067 61.300 0.115 0.000 1.314 42 I CB 1.213 39.324 38.000 0.184 0.000 1.423 42 I HN -0.195 nan 8.210 nan 0.000 0.503 43 V N 2.885 122.871 119.914 0.120 0.000 3.608 43 V HA 0.542 4.677 4.120 0.024 0.000 0.269 43 V C 0.781 176.844 176.094 -0.051 0.000 1.245 43 V CA 0.616 62.961 62.300 0.075 0.000 1.138 43 V CB -0.454 31.433 31.823 0.106 0.000 0.841 43 V HN 0.810 nan 8.190 nan 0.000 0.451 44 G N -1.905 106.924 108.800 0.049 0.000 2.428 44 G HA2 0.409 4.384 3.960 0.024 0.000 0.304 44 G HA3 0.409 4.384 3.960 0.024 0.000 0.304 44 G C -2.578 172.471 174.900 0.249 0.000 1.303 44 G CA -0.313 44.721 45.100 -0.110 0.000 0.825 44 G HN 0.241 nan 8.290 nan 0.000 0.484 45 W N 0.371 121.597 121.300 -0.124 0.000 3.274 45 W HA 0.699 5.372 4.660 0.022 0.000 0.327 45 W C -1.962 174.557 176.519 0.000 0.000 1.172 45 W CA -0.862 56.414 57.345 -0.115 0.000 1.217 45 W CB 1.802 30.980 29.460 -0.469 0.000 1.376 45 W HN 0.591 nan 8.180 nan 0.000 0.507 46 I N 6.024 126.530 120.570 -0.107 0.000 2.509 46 I HA 0.498 4.683 4.170 0.024 0.000 0.293 46 I C -1.135 175.069 176.117 0.146 0.000 1.020 46 I CA -0.481 60.938 61.300 0.199 0.000 1.088 46 I CB 1.780 39.932 38.000 0.252 0.000 1.267 46 I HN 0.415 nan 8.210 nan 0.000 0.430 47 K N 6.864 127.436 120.400 0.287 0.000 2.543 47 K HA 0.451 4.786 4.320 0.024 0.000 0.255 47 K C -2.294 174.444 176.600 0.231 0.000 0.934 47 K CA -0.726 55.721 56.287 0.267 0.000 0.810 47 K CB 2.081 34.822 32.500 0.402 0.000 1.315 47 K HN 0.507 nan 8.250 nan 0.000 0.433 48 L N 3.121 124.461 121.223 0.195 0.000 2.388 48 L HA 0.417 4.772 4.340 0.024 0.000 0.267 48 L C -0.942 176.029 176.870 0.169 0.000 0.995 48 L CA 0.055 55.016 54.840 0.202 0.000 0.864 48 L CB 1.592 43.796 42.059 0.242 0.000 1.216 48 L HN 0.576 nan 8.230 nan 0.000 0.430 49 S N 3.111 118.898 115.700 0.146 0.000 2.558 49 S HA 0.422 4.906 4.470 0.024 0.000 0.291 49 S C 1.211 175.881 174.600 0.116 0.000 1.306 49 S CA 0.832 59.096 58.200 0.108 0.000 1.056 49 S CB 0.467 63.709 63.200 0.071 0.000 0.836 49 S HN 1.312 nan 8.310 nan 0.000 0.504 50 G N 1.850 110.705 108.800 0.093 0.000 2.199 50 G HA2 -0.254 3.721 3.960 0.024 0.000 0.254 50 G HA3 -0.254 3.721 3.960 0.024 0.000 0.254 50 G C 0.232 175.201 174.900 0.116 0.000 0.982 50 G CA 0.446 45.606 45.100 0.101 0.000 0.632 50 G HN 1.160 nan 8.290 nan 0.000 0.529 51 T N -2.667 111.954 114.554 0.110 0.000 2.888 51 T HA 0.704 5.069 4.350 0.024 0.000 0.288 51 T C 1.512 176.256 174.700 0.072 0.000 1.063 51 T CA 0.817 62.977 62.100 0.100 0.000 1.010 51 T CB 1.430 70.370 68.868 0.121 0.000 1.214 51 T HN 1.033 nan 8.240 nan 0.000 0.533 52 S N 0.006 115.751 115.700 0.075 0.000 2.515 52 S HA 0.030 4.514 4.470 0.024 0.000 0.231 52 S C 0.898 175.475 174.600 -0.039 0.000 0.987 52 S CA -0.205 58.022 58.200 0.045 0.000 0.936 52 S CB -0.745 62.525 63.200 0.116 0.000 0.766 52 S HN 0.649 nan 8.310 nan 0.000 0.528 53 L N 3.468 124.727 121.223 0.061 0.000 2.623 53 L HA 0.458 4.812 4.340 0.024 0.000 0.281 53 L C -0.328 176.479 176.870 -0.105 0.000 1.150 53 L CA 0.281 55.172 54.840 0.087 0.000 0.965 53 L CB -0.698 41.490 42.059 0.216 0.000 1.303 53 L HN 0.348 nan 8.230 nan 0.000 0.467 54 N N 4.042 122.405 118.700 -0.562 0.000 3.111 54 N HA 0.233 4.988 4.740 0.024 0.000 0.200 54 N C -1.904 173.129 175.510 -0.794 0.000 1.464 54 N CA -0.363 52.477 53.050 -0.350 0.000 0.758 54 N CB -0.021 38.405 38.487 -0.102 0.000 1.548 54 N HN 0.382 nan 8.380 nan 0.000 0.595 55 Y N 0.148 120.031 120.300 -0.696 0.000 2.669 55 Y HA 0.707 5.271 4.550 0.023 0.000 0.335 55 Y C -2.283 172.478 175.900 -1.899 0.000 1.116 55 Y CA -1.891 55.525 58.100 -1.140 0.000 1.081 55 Y CB 1.603 39.634 38.460 -0.716 0.000 1.297 55 Y HN 0.096 nan 8.280 nan 0.000 0.484 56 P HA 0.271 nan 4.420 nan 0.000 0.279 56 P C -1.133 175.981 177.300 -0.309 0.000 1.252 56 P CA -0.354 62.267 63.100 -0.798 0.000 0.811 56 P CB 2.030 33.542 31.700 -0.313 0.000 1.035 57 V N 2.860 122.717 119.914 -0.094 0.000 2.378 57 V HA 0.255 4.389 4.120 0.024 0.000 0.288 57 V C 0.426 176.545 176.094 0.041 0.000 1.016 57 V CA -0.471 61.838 62.300 0.016 0.000 0.840 57 V CB 0.766 32.686 31.823 0.162 0.000 0.994 57 V HN 0.365 nan 8.190 nan 0.000 0.431 58 L N 3.626 124.841 121.223 -0.013 0.000 2.365 58 L HA 0.692 5.047 4.340 0.024 0.000 0.267 58 L C -0.028 176.858 176.870 0.027 0.000 1.033 58 L CA -0.122 54.644 54.840 -0.124 0.000 0.802 58 L CB 1.044 42.738 42.059 -0.609 0.000 1.267 58 L HN 0.662 nan 8.230 nan 0.000 0.457 59 Q N -0.469 119.352 119.800 0.036 0.000 2.268 59 Q HA 0.619 4.973 4.340 0.024 0.000 0.266 59 Q C -1.091 175.055 176.000 0.242 0.000 1.006 59 Q CA -0.402 55.519 55.803 0.197 0.000 0.824 59 Q CB 2.201 31.051 28.738 0.186 0.000 1.306 59 Q HN 0.836 nan 8.270 nan 0.000 0.424 60 G N 1.481 110.456 108.800 0.291 0.000 2.932 60 G HA2 0.279 4.254 3.960 0.024 0.000 0.283 60 G HA3 0.279 4.254 3.960 0.024 0.000 0.283 60 G C -0.013 174.948 174.900 0.102 0.000 1.336 60 G CA -0.495 44.726 45.100 0.202 0.000 1.056 60 G HN 0.655 nan 8.290 nan 0.000 0.522 61 K N -1.042 119.349 120.400 -0.015 0.000 2.362 61 K HA 0.021 4.356 4.320 0.024 0.000 0.200 61 K C 1.103 177.534 176.600 -0.282 0.000 1.046 61 K CA 1.324 57.572 56.287 -0.064 0.000 0.952 61 K CB -0.064 32.374 32.500 -0.103 0.000 0.753 61 K HN 0.596 nan 8.250 nan 0.000 0.466 62 T N -3.301 111.027 114.554 -0.378 0.000 2.838 62 T HA 0.240 4.605 4.350 0.024 0.000 0.292 62 T C 0.115 174.640 174.700 -0.292 0.000 1.113 62 T CA -0.984 60.716 62.100 -0.667 0.000 1.008 62 T CB 1.249 69.627 68.868 -0.816 0.000 1.259 62 T HN -0.231 nan 8.240 nan 0.000 0.520 63 N N 0.525 119.163 118.700 -0.104 0.000 2.449 63 N HA 0.051 4.806 4.740 0.024 0.000 0.191 63 N C 1.070 176.455 175.510 -0.208 0.000 1.161 63 N CA 0.360 53.448 53.050 0.063 0.000 0.863 63 N CB -0.409 38.217 38.487 0.231 0.000 0.980 63 N HN 0.774 nan 8.380 nan 0.000 0.458 64 H N -3.151 115.745 119.070 -0.288 0.000 3.170 64 H HA 0.276 4.847 4.556 0.025 0.000 0.264 64 H C 0.146 175.263 175.328 -0.351 0.000 1.113 64 H CA -0.221 55.637 56.048 -0.317 0.000 1.194 64 H CB 0.299 29.937 29.762 -0.207 0.000 1.553 64 H HN -0.134 nan 8.280 nan 0.000 0.538 65 D N 1.490 121.509 120.400 -0.635 0.000 2.133 65 D HA -0.169 4.486 4.640 0.024 0.000 0.195 65 D C 0.444 176.326 176.300 -0.696 0.000 0.997 65 D CA 1.479 55.124 54.000 -0.592 0.000 0.840 65 D CB -0.142 40.363 40.800 -0.492 0.000 0.947 65 D HN 0.463 nan 8.370 nan 0.000 0.452 66 Y N -0.612 119.423 120.300 -0.442 0.000 2.660 66 Y HA 0.224 4.789 4.550 0.024 0.000 0.254 66 Y C 1.291 177.009 175.900 -0.302 0.000 1.176 66 Y CA -0.452 57.456 58.100 -0.321 0.000 1.195 66 Y CB 0.263 38.602 38.460 -0.200 0.000 1.190 66 Y HN -0.138 nan 8.280 nan 0.000 0.535 67 L N 0.726 121.786 121.223 -0.273 0.000 2.046 67 L HA -0.106 4.249 4.340 0.024 0.000 0.208 67 L C 0.904 177.902 176.870 0.214 0.000 1.077 67 L CA 2.031 56.898 54.840 0.046 0.000 0.747 67 L CB -0.079 41.996 42.059 0.026 0.000 0.896 67 L HN 0.167 nan 8.230 nan 0.000 0.432 68 N N -0.405 118.342 118.700 0.078 0.000 2.480 68 N HA 0.303 5.058 4.740 0.024 0.000 0.281 68 N C -1.016 174.522 175.510 0.046 0.000 1.381 68 N CA 0.041 53.132 53.050 0.068 0.000 0.903 68 N CB 1.058 39.590 38.487 0.076 0.000 1.274 68 N HN 0.212 nan 8.380 nan 0.000 0.505 69 L N 0.809 122.060 121.223 0.047 0.000 2.431 69 L HA 0.325 4.679 4.340 0.024 0.000 0.266 69 L C -0.635 176.345 176.870 0.183 0.000 0.978 69 L CA -0.974 53.880 54.840 0.023 0.000 0.822 69 L CB 2.338 44.316 42.059 -0.135 0.000 1.310 69 L HN 0.071 nan 8.230 nan 0.000 0.409 70 D N 0.566 121.017 120.400 0.084 0.000 2.466 70 D HA 0.121 4.775 4.640 0.024 0.000 0.262 70 D C 1.064 177.424 176.300 0.101 0.000 1.177 70 D CA -0.494 53.573 54.000 0.112 0.000 1.035 70 D CB 0.377 41.138 40.800 -0.065 0.000 1.105 70 D HN 0.429 nan 8.370 nan 0.000 0.551 71 F N -0.777 119.222 119.950 0.081 0.000 2.236 71 F HA -0.087 4.455 4.527 0.024 0.000 0.302 71 F C 1.279 177.116 175.800 0.061 0.000 1.073 71 F CA 1.266 59.291 58.000 0.042 0.000 1.336 71 F CB -1.082 37.962 39.000 0.073 0.000 1.040 71 F HN 0.501 nan 8.300 nan 0.000 0.507 72 E N 0.658 120.524 120.200 -0.556 0.000 2.405 72 E HA 0.199 4.563 4.350 0.024 0.000 0.214 72 E C -0.043 176.449 176.600 -0.179 0.000 1.101 72 E CA -0.634 55.575 56.400 -0.318 0.000 1.254 72 E CB -0.141 29.272 29.700 -0.478 0.000 1.240 72 E HN 0.232 nan 8.360 nan 0.000 0.439 73 R N 0.359 120.826 120.500 -0.055 0.000 3.627 73 R HA -0.215 4.140 4.340 0.024 0.000 0.281 73 R C -0.513 175.668 176.300 -0.198 0.000 1.140 73 R CA 1.058 57.114 56.100 -0.074 0.000 0.761 73 R CB -2.416 27.845 30.300 -0.067 0.000 1.181 73 R HN 0.669 nan 8.270 nan 0.000 0.472 74 E N 0.901 120.978 120.200 -0.206 0.000 2.216 74 E HA 0.139 4.504 4.350 0.024 0.000 0.279 74 E C -0.274 176.218 176.600 -0.180 0.000 0.997 74 E CA -0.684 55.593 56.400 -0.205 0.000 0.817 74 E CB 0.739 30.327 29.700 -0.186 0.000 1.096 74 E HN 0.116 nan 8.360 nan 0.000 0.393 75 H N 4.368 123.401 119.070 -0.061 0.000 3.138 75 H HA 0.136 4.707 4.556 0.025 0.000 0.275 75 H C -0.301 174.999 175.328 -0.046 0.000 0.997 75 H CA 0.712 56.730 56.048 -0.050 0.000 1.460 75 H CB 0.120 29.855 29.762 -0.044 0.000 1.524 75 H HN 0.307 nan 8.280 nan 0.000 0.532 76 R N 2.230 122.772 120.500 0.071 0.000 2.548 76 R HA 0.149 4.503 4.340 0.024 0.000 0.280 76 R C 1.056 177.342 176.300 -0.024 0.000 1.061 76 R CA -0.914 55.199 56.100 0.021 0.000 0.915 76 R CB 2.135 32.440 30.300 0.008 0.000 1.210 76 R HN 0.376 nan 8.270 nan 0.000 0.442 77 R N 2.424 122.889 120.500 -0.058 0.000 2.097 77 R HA -0.155 4.199 4.340 0.024 0.000 0.236 77 R C 0.639 176.716 176.300 -0.372 0.000 1.135 77 R CA 1.978 57.998 56.100 -0.135 0.000 0.934 77 R CB -0.034 30.207 30.300 -0.099 0.000 0.846 77 R HN 0.525 nan 8.270 nan 0.000 0.431 78 K N -0.069 120.139 120.400 -0.319 0.000 2.519 78 K HA 0.006 4.340 4.320 0.024 0.000 0.196 78 K C 1.394 177.827 176.600 -0.278 0.000 1.041 78 K CA 0.501 56.521 56.287 -0.445 0.000 0.954 78 K CB -0.310 32.106 32.500 -0.141 0.000 0.774 78 K HN 0.496 nan 8.250 nan 0.000 0.480 79 G N 1.036 109.770 108.800 -0.110 0.000 2.684 79 G HA2 -0.348 3.626 3.960 0.024 0.000 0.332 79 G HA3 -0.348 3.626 3.960 0.024 0.000 0.332 79 G C 0.017 175.020 174.900 0.172 0.000 1.306 79 G CA 0.551 45.704 45.100 0.089 0.000 1.002 79 G HN 0.358 nan 8.290 nan 0.000 0.545 80 S N -0.995 114.853 115.700 0.248 0.000 2.697 80 S HA 0.663 5.148 4.470 0.024 0.000 0.289 80 S C -0.379 174.289 174.600 0.113 0.000 1.149 80 S CA -0.688 57.617 58.200 0.175 0.000 0.850 80 S CB 1.666 64.991 63.200 0.207 0.000 1.151 80 S HN 0.649 nan 8.310 nan 0.000 0.491 81 I N 3.322 123.823 120.570 -0.116 0.000 2.352 81 I HA 0.367 4.551 4.170 0.024 0.000 0.290 81 I C -0.627 175.486 176.117 -0.006 0.000 1.036 81 I CA -0.182 60.936 61.300 -0.304 0.000 1.336 81 I CB -0.540 37.204 38.000 -0.427 0.000 1.407 81 I HN 0.578 nan 8.210 nan 0.000 0.497 82 F N 5.308 125.245 119.950 -0.022 0.000 2.588 82 F HA 0.685 5.226 4.527 0.024 0.000 0.314 82 F C -0.423 175.479 175.800 0.170 0.000 1.069 82 F CA -1.335 56.711 58.000 0.078 0.000 0.931 82 F CB 1.571 40.657 39.000 0.144 0.000 1.260 82 F HN 0.337 nan 8.300 nan 0.000 0.465 83 M N 3.165 122.961 119.600 0.327 0.000 2.233 83 M HA 0.209 4.703 4.480 0.024 0.000 0.355 83 M C -0.169 176.364 176.300 0.388 0.000 1.191 83 M CA -0.406 55.026 55.300 0.220 0.000 1.101 83 M CB 0.843 33.529 32.600 0.142 0.000 1.592 83 M HN 0.870 nan 8.290 nan 0.000 0.461 84 D N 4.233 124.831 120.400 0.330 0.000 2.533 84 D HA -0.131 4.523 4.640 0.024 0.000 0.236 84 D C 0.772 177.180 176.300 0.180 0.000 1.137 84 D CA 0.335 54.563 54.000 0.379 0.000 0.867 84 D CB 0.419 41.339 40.800 0.199 0.000 1.170 84 D HN 0.622 nan 8.370 nan 0.000 0.474 85 F N 4.099 124.168 119.950 0.199 0.000 2.307 85 F HA -0.100 4.445 4.527 0.030 0.000 0.301 85 F C 1.872 177.715 175.800 0.072 0.000 1.076 85 F CA 0.696 58.762 58.000 0.111 0.000 1.383 85 F CB -0.274 38.761 39.000 0.057 0.000 1.055 85 F HN 0.257 nan 8.300 nan 0.000 0.526 86 R N 0.496 120.473 120.500 -0.873 0.000 2.153 86 R HA 0.029 4.384 4.340 0.024 0.000 0.218 86 R C 0.293 176.437 176.300 -0.261 0.000 1.072 86 R CA 0.336 56.045 56.100 -0.652 0.000 0.990 86 R CB -0.481 29.391 30.300 -0.714 0.000 0.889 86 R HN 0.255 nan 8.270 nan 0.000 0.452 87 N N 1.968 120.566 118.700 -0.171 0.000 2.508 87 N HA -0.026 4.729 4.740 0.024 0.000 0.264 87 N C -0.468 175.009 175.510 -0.055 0.000 1.216 87 N CA 0.335 53.323 53.050 -0.102 0.000 0.943 87 N CB 0.993 39.435 38.487 -0.076 0.000 1.113 87 N HN 0.196 nan 8.380 nan 0.000 0.447 88 E N 1.803 121.964 120.200 -0.066 0.000 2.195 88 E HA 0.237 4.602 4.350 0.024 0.000 0.271 88 E C 0.153 176.721 176.600 -0.053 0.000 0.923 88 E CA -0.524 55.845 56.400 -0.051 0.000 0.790 88 E CB 1.144 30.798 29.700 -0.077 0.000 1.155 88 E HN 0.427 nan 8.360 nan 0.000 0.402 89 L N 3.597 124.799 121.223 -0.034 0.000 2.262 89 L HA 0.097 4.452 4.340 0.024 0.000 0.197 89 L C 2.448 179.196 176.870 -0.203 0.000 1.073 89 L CA 0.325 55.152 54.840 -0.022 0.000 0.800 89 L CB -0.250 41.895 42.059 0.144 0.000 0.987 89 L HN 0.655 nan 8.230 nan 0.000 0.470 90 K N 0.443 120.570 120.400 -0.455 0.000 2.059 90 K HA -0.242 4.092 4.320 0.024 0.000 0.212 90 K C 0.819 177.198 176.600 -0.367 0.000 1.050 90 K CA 1.764 57.570 56.287 -0.802 0.000 0.927 90 K CB 0.018 32.163 32.500 -0.592 0.000 0.714 90 K HN 0.083 nan 8.250 nan 0.000 0.447 91 N N 0.713 119.283 118.700 -0.217 0.000 2.904 91 N HA 0.130 4.884 4.740 0.024 0.000 0.257 91 N C -1.330 174.109 175.510 -0.118 0.000 1.363 91 N CA -0.263 52.706 53.050 -0.136 0.000 0.856 91 N CB 0.156 38.572 38.487 -0.118 0.000 1.166 91 N HN 0.079 nan 8.380 nan 0.000 0.499 92 L N 1.800 122.966 121.223 -0.095 0.000 2.615 92 L HA -0.076 4.279 4.340 0.024 0.000 0.284 92 L C 0.977 177.775 176.870 -0.122 0.000 1.237 92 L CA 0.305 55.089 54.840 -0.095 0.000 0.905 92 L CB 0.053 42.067 42.059 -0.075 0.000 1.149 92 L HN 0.414 nan 8.230 nan 0.000 0.499 93 N N 1.986 120.601 118.700 -0.142 0.000 2.285 93 N HA 0.015 4.770 4.740 0.024 0.000 0.262 93 N C 1.010 176.424 175.510 -0.160 0.000 1.299 93 N CA -0.320 52.604 53.050 -0.209 0.000 0.930 93 N CB 0.134 38.515 38.487 -0.177 0.000 1.157 93 N HN 0.505 nan 8.380 nan 0.000 0.532 94 H N -0.744 118.267 119.070 -0.099 0.000 2.290 94 H HA -0.100 4.455 4.556 -0.002 0.000 0.298 94 H C 0.298 175.643 175.328 0.029 0.000 1.087 94 H CA 1.367 57.323 56.048 -0.154 0.000 1.291 94 H CB 0.075 29.656 29.762 -0.303 0.000 1.369 94 H HN 0.454 nan 8.280 nan 0.000 0.492 95 N N 0.199 119.026 118.700 0.213 0.000 2.410 95 N HA 0.089 4.844 4.740 0.024 0.000 0.287 95 N C -1.604 173.928 175.510 0.038 0.000 1.044 95 N CA -0.529 52.636 53.050 0.190 0.000 0.881 95 N CB 1.336 40.018 38.487 0.326 0.000 1.405 95 N HN 0.055 nan 8.380 nan 0.000 0.490 96 T N 1.522 116.062 114.554 -0.024 0.000 2.758 96 T HA 0.632 4.997 4.350 0.024 0.000 0.285 96 T C 0.068 174.680 174.700 -0.146 0.000 0.981 96 T CA -0.608 61.429 62.100 -0.104 0.000 0.965 96 T CB 0.360 69.133 68.868 -0.158 0.000 0.927 96 T HN 0.301 nan 8.240 nan 0.000 0.448 97 I N 4.186 124.656 120.570 -0.167 0.000 2.377 97 I HA 0.527 4.712 4.170 0.024 0.000 0.293 97 I C -0.512 175.371 176.117 -0.390 0.000 0.987 97 I CA -0.992 60.126 61.300 -0.304 0.000 1.185 97 I CB 1.386 39.158 38.000 -0.379 0.000 1.341 97 I HN 0.615 nan 8.210 nan 0.000 0.455 98 L N 4.777 125.733 121.223 -0.444 0.000 2.354 98 L HA 0.771 5.125 4.340 0.024 0.000 0.269 98 L C -1.289 175.306 176.870 -0.459 0.000 1.005 98 L CA -0.934 53.705 54.840 -0.335 0.000 0.819 98 L CB 0.813 42.799 42.059 -0.122 0.000 1.311 98 L HN 0.367 nan 8.230 nan 0.000 0.423 99 Y N 0.057 120.041 120.300 -0.526 0.000 2.598 99 Y HA 0.971 5.536 4.550 0.025 0.000 0.340 99 Y C 0.625 176.062 175.900 -0.771 0.000 1.038 99 Y CA -0.752 57.023 58.100 -0.542 0.000 1.100 99 Y CB 2.611 40.552 38.460 -0.865 0.000 1.281 99 Y HN 0.975 nan 8.280 nan 0.000 0.488 100 G N -0.366 108.219 108.800 -0.359 0.000 2.667 100 G HA2 0.395 4.370 3.960 0.024 0.000 0.294 100 G HA3 0.395 4.370 3.960 0.024 0.000 0.294 100 G C -2.104 172.701 174.900 -0.157 0.000 1.467 100 G CA -0.961 43.782 45.100 -0.596 0.000 0.852 100 G HN 0.627 nan 8.290 nan 0.000 0.521 101 H N -0.213 118.812 119.070 -0.074 0.000 2.757 101 H HA 0.428 4.999 4.556 0.025 0.000 0.370 101 H C 0.010 175.429 175.328 0.151 0.000 1.172 101 H CA 0.936 57.019 56.048 0.057 0.000 1.426 101 H CB 0.976 30.756 29.762 0.030 0.000 1.438 101 H HN 0.641 nan 8.280 nan 0.000 0.612 102 H N 2.122 121.287 119.070 0.159 0.000 2.429 102 H HA 0.205 4.776 4.556 0.025 0.000 0.231 102 H C -0.511 174.876 175.328 0.099 0.000 1.416 102 H CA -0.377 55.739 56.048 0.113 0.000 1.443 102 H CB -0.152 29.658 29.762 0.080 0.000 1.591 102 H HN 0.409 nan 8.280 nan 0.000 0.507 103 V N 2.579 122.518 119.914 0.041 0.000 3.406 103 V HA 0.240 4.375 4.120 0.024 0.000 0.263 103 V C 1.202 177.249 176.094 -0.077 0.000 1.172 103 V CA 1.174 63.451 62.300 -0.039 0.000 1.140 103 V CB -0.513 31.325 31.823 0.025 0.000 0.784 103 V HN 1.088 nan 8.190 nan 0.000 0.467 104 G N 2.179 110.959 108.800 -0.034 0.000 2.452 104 G HA2 -0.162 3.813 3.960 0.024 0.000 0.275 104 G HA3 -0.162 3.813 3.960 0.024 0.000 0.275 104 G C -0.101 174.821 174.900 0.036 0.000 1.131 104 G CA 0.391 45.492 45.100 0.002 0.000 1.031 104 G HN 0.790 nan 8.290 nan 0.000 0.511 105 D N -0.651 119.788 120.400 0.066 0.000 2.881 105 D HA 0.064 4.719 4.640 0.024 0.000 0.325 105 D C 0.288 176.640 176.300 0.086 0.000 1.621 105 D CA -0.059 53.980 54.000 0.065 0.000 0.785 105 D CB -1.280 39.555 40.800 0.059 0.000 1.233 105 D HN 0.627 nan 8.370 nan 0.000 0.447 106 N N 0.523 119.280 118.700 0.095 0.000 2.705 106 N HA -0.221 4.534 4.740 0.024 0.000 0.255 106 N C -0.994 174.597 175.510 0.136 0.000 1.008 106 N CA 1.201 54.313 53.050 0.104 0.000 0.742 106 N CB -0.855 37.683 38.487 0.084 0.000 0.906 106 N HN 0.667 nan 8.380 nan 0.000 0.541 107 T N -2.777 111.866 114.554 0.148 0.000 2.864 107 T HA 0.608 4.973 4.350 0.024 0.000 0.299 107 T C 0.960 175.726 174.700 0.110 0.000 1.166 107 T CA -0.298 61.906 62.100 0.172 0.000 1.007 107 T CB 1.652 70.592 68.868 0.119 0.000 1.219 107 T HN 0.084 nan 8.240 nan 0.000 0.506 108 M N -0.381 119.173 119.600 -0.076 0.000 7.319 108 M HA -0.208 4.287 4.480 0.024 0.000 0.312 108 M C 0.460 176.857 176.300 0.161 0.000 0.480 108 M CA 1.618 56.727 55.300 -0.319 0.000 1.311 108 M CB -2.385 30.023 32.600 -0.320 0.000 0.421 108 M HN 0.785 nan 8.290 nan 0.000 0.740 109 F N 1.901 121.841 119.950 -0.015 0.000 2.777 109 F HA 0.171 4.712 4.527 0.023 0.000 0.291 109 F C 1.543 177.329 175.800 -0.023 0.000 1.187 109 F CA -0.476 57.515 58.000 -0.015 0.000 1.406 109 F CB -1.138 37.827 39.000 -0.059 0.000 0.982 109 F HN 0.311 nan 8.300 nan 0.000 0.509 110 D N -0.468 120.060 120.400 0.214 0.000 2.224 110 D HA -0.118 4.536 4.640 0.024 0.000 0.205 110 D C 2.563 178.842 176.300 -0.035 0.000 0.965 110 D CA 0.728 54.811 54.000 0.139 0.000 0.852 110 D CB 0.088 40.997 40.800 0.182 0.000 0.947 110 D HN 0.199 nan 8.370 nan 0.000 0.494 111 V N 1.043 120.953 119.914 -0.006 0.000 2.594 111 V HA -0.193 3.942 4.120 0.024 0.000 0.253 111 V C 2.308 178.260 176.094 -0.237 0.000 1.069 111 V CA 0.967 63.188 62.300 -0.132 0.000 1.082 111 V CB -0.309 31.520 31.823 0.010 0.000 0.680 111 V HN 0.207 nan 8.190 nan 0.000 0.469 112 L N -0.125 120.983 121.223 -0.191 0.000 2.079 112 L HA -0.250 4.105 4.340 0.024 0.000 0.210 112 L C 2.518 179.233 176.870 -0.259 0.000 1.081 112 L CA 2.368 57.075 54.840 -0.222 0.000 0.752 112 L CB -0.734 41.096 42.059 -0.381 0.000 0.896 112 L HN 0.494 nan 8.230 nan 0.000 0.433 113 E N 0.394 120.388 120.200 -0.343 0.000 2.118 113 E HA -0.252 4.113 4.350 0.024 0.000 0.195 113 E C 1.568 177.969 176.600 -0.330 0.000 0.992 113 E CA 1.449 57.659 56.400 -0.317 0.000 0.804 113 E CB 0.141 29.661 29.700 -0.301 0.000 0.741 113 E HN 0.409 nan 8.360 nan 0.000 0.458 114 D N -0.339 119.733 120.400 -0.546 0.000 2.178 114 D HA -0.158 4.497 4.640 0.024 0.000 0.201 114 D C 1.061 176.861 176.300 -0.834 0.000 0.980 114 D CA 0.834 54.278 54.000 -0.927 0.000 0.842 114 D CB -0.275 39.378 40.800 -1.913 0.000 0.948 114 D HN 0.336 nan 8.370 nan 0.000 0.472 115 Y N 0.392 120.378 120.300 -0.523 0.000 2.680 115 Y HA 0.049 4.615 4.550 0.027 0.000 0.303 115 Y C 1.917 177.772 175.900 -0.075 0.000 1.166 115 Y CA 0.287 58.312 58.100 -0.125 0.000 1.344 115 Y CB -0.231 38.167 38.460 -0.104 0.000 1.002 115 Y HN 0.007 nan 8.280 nan 0.000 0.537 116 L N -0.645 120.556 121.223 -0.038 0.000 2.558 116 L HA 0.028 4.383 4.340 0.024 0.000 0.225 116 L C 0.309 177.182 176.870 0.005 0.000 1.128 116 L CA 0.501 55.325 54.840 -0.027 0.000 0.868 116 L CB 0.001 42.017 42.059 -0.072 0.000 1.006 116 L HN -0.045 nan 8.230 nan 0.000 0.454 117 K N -0.250 120.164 120.400 0.024 0.000 2.159 117 K HA 0.154 4.489 4.320 0.024 0.000 0.266 117 K C 0.407 177.096 176.600 0.150 0.000 0.975 117 K CA -0.379 55.948 56.287 0.067 0.000 0.865 117 K CB 1.932 34.471 32.500 0.065 0.000 1.087 117 K HN -0.268 nan 8.250 nan 0.000 0.446 118 Q N 1.591 121.467 119.800 0.127 0.000 2.124 118 Q HA -0.161 4.194 4.340 0.024 0.000 0.202 118 Q C 1.313 177.452 176.000 0.233 0.000 0.977 118 Q CA 2.270 58.174 55.803 0.168 0.000 0.850 118 Q CB 0.015 28.812 28.738 0.099 0.000 0.901 118 Q HN 0.744 nan 8.270 nan 0.000 0.429 119 S N -0.593 115.210 115.700 0.173 0.000 2.383 119 S HA -0.118 4.366 4.470 0.024 0.000 0.227 119 S C 1.742 176.437 174.600 0.159 0.000 1.026 119 S CA 0.925 59.210 58.200 0.141 0.000 0.981 119 S CB -0.713 62.548 63.200 0.102 0.000 0.818 119 S HN 0.487 nan 8.310 nan 0.000 0.472 120 F N 1.850 121.837 119.950 0.062 0.000 2.146 120 F HA -0.015 4.526 4.527 0.023 0.000 0.298 120 F C 2.248 178.095 175.800 0.078 0.000 1.096 120 F CA 0.913 58.941 58.000 0.046 0.000 1.275 120 F CB -0.698 38.219 39.000 -0.137 0.000 1.008 120 F HN 0.210 nan 8.300 nan 0.000 0.480 121 Y N 1.528 121.989 120.300 0.269 0.000 2.114 121 Y HA -0.262 4.302 4.550 0.023 0.000 0.282 121 Y C 2.277 178.261 175.900 0.141 0.000 1.165 121 Y CA 2.230 60.493 58.100 0.272 0.000 1.148 121 Y CB -0.527 38.094 38.460 0.269 0.000 0.972 121 Y HN 0.085 nan 8.280 nan 0.000 0.504 122 E N 0.615 120.800 120.200 -0.025 0.000 2.204 122 E HA -0.183 4.181 4.350 0.024 0.000 0.195 122 E C 1.539 177.987 176.600 -0.254 0.000 0.990 122 E CA 1.596 57.916 56.400 -0.133 0.000 0.821 122 E CB -0.217 29.501 29.700 0.030 0.000 0.750 122 E HN 0.634 nan 8.360 nan 0.000 0.477 123 K N -0.111 120.099 120.400 -0.316 0.000 2.358 123 K HA 0.110 4.444 4.320 0.024 0.000 0.197 123 K C 0.421 176.476 176.600 -0.908 0.000 1.025 123 K CA 0.142 56.108 56.287 -0.536 0.000 1.104 123 K CB 0.569 32.730 32.500 -0.565 0.000 0.855 123 K HN 0.130 nan 8.250 nan 0.000 0.531 124 H N 0.029 118.849 119.070 -0.418 0.000 2.901 124 H HA 0.206 4.776 4.556 0.024 0.000 0.227 124 H C 0.183 175.447 175.328 -0.107 0.000 1.390 124 H CA -0.261 55.610 56.048 -0.296 0.000 1.120 124 H CB 0.546 29.984 29.762 -0.539 0.000 2.131 124 H HN 0.015 nan 8.280 nan 0.000 0.549 125 K N 0.557 120.843 120.400 -0.190 0.000 2.147 125 K HA 0.074 4.408 4.320 0.024 0.000 0.205 125 K C 0.626 177.233 176.600 0.012 0.000 1.049 125 K CA 0.995 57.144 56.287 -0.231 0.000 0.936 125 K CB 0.758 33.090 32.500 -0.279 0.000 0.722 125 K HN 0.269 nan 8.250 nan 0.000 0.446 126 I N 1.610 122.209 120.570 0.049 0.000 2.406 126 I HA 0.275 4.460 4.170 0.024 0.000 0.290 126 I C -0.431 175.768 176.117 0.136 0.000 0.999 126 I CA -0.751 60.605 61.300 0.093 0.000 1.124 126 I CB 1.827 39.873 38.000 0.076 0.000 1.289 126 I HN -0.099 nan 8.210 nan 0.000 0.441 127 I N 5.169 125.826 120.570 0.145 0.000 2.460 127 I HA 0.295 4.480 4.170 0.024 0.000 0.298 127 I C 0.189 176.432 176.117 0.210 0.000 0.989 127 I CA -0.594 60.811 61.300 0.176 0.000 1.173 127 I CB 1.767 39.849 38.000 0.137 0.000 1.338 127 I HN 0.595 nan 8.210 nan 0.000 0.456 128 E N 5.310 125.657 120.200 0.244 0.000 2.283 128 E HA 0.346 4.711 4.350 0.024 0.000 0.278 128 E C -1.772 175.067 176.600 0.398 0.000 1.027 128 E CA -0.406 56.170 56.400 0.292 0.000 0.843 128 E CB 1.260 31.120 29.700 0.268 0.000 1.062 128 E HN 0.424 nan 8.360 nan 0.000 0.401 129 F N 4.111 124.218 119.950 0.261 0.000 2.607 129 F HA 0.354 4.894 4.527 0.022 0.000 0.322 129 F C -1.627 174.387 175.800 0.358 0.000 1.176 129 F CA -0.690 57.464 58.000 0.256 0.000 0.977 129 F CB 1.386 40.467 39.000 0.135 0.000 1.242 129 F HN 0.386 nan 8.300 nan 0.000 0.465 130 D N 4.879 125.019 120.400 -0.433 0.000 2.477 130 D HA 0.464 5.118 4.640 0.024 0.000 0.234 130 D C -1.231 174.677 176.300 -0.653 0.000 1.048 130 D CA -0.464 53.426 54.000 -0.183 0.000 0.959 130 D CB 2.338 43.328 40.800 0.318 0.000 1.408 130 D HN 0.744 nan 8.370 nan 0.000 0.496 131 N N -1.800 116.557 118.700 -0.572 0.000 3.179 131 N HA 0.129 4.884 4.740 0.024 0.000 0.250 131 N C -0.085 174.988 175.510 -0.728 0.000 1.507 131 N CA -0.705 51.683 53.050 -1.104 0.000 0.883 131 N CB 1.759 39.965 38.487 -0.468 0.000 1.435 131 N HN -0.021 nan 8.380 nan 0.000 0.532 132 K N -0.568 119.402 120.400 -0.717 0.000 2.281 132 K HA -0.111 4.224 4.320 0.024 0.000 0.203 132 K C 0.450 176.731 176.600 -0.532 0.000 1.046 132 K CA 1.663 57.657 56.287 -0.487 0.000 0.938 132 K CB -0.347 31.785 32.500 -0.614 0.000 0.737 132 K HN 0.417 nan 8.250 nan 0.000 0.458 133 Y N -0.109 120.203 120.300 0.019 0.000 2.457 133 Y HA 0.232 4.803 4.550 0.034 0.000 0.263 133 Y C 1.071 177.012 175.900 0.070 0.000 1.164 133 Y CA 0.022 58.169 58.100 0.078 0.000 1.274 133 Y CB 0.953 39.487 38.460 0.123 0.000 1.097 133 Y HN 0.093 nan 8.280 nan 0.000 0.523 134 G N -0.400 108.470 108.800 0.118 0.000 2.368 134 G HA2 0.235 4.209 3.960 0.024 0.000 0.302 134 G HA3 0.235 4.209 3.960 0.024 0.000 0.302 134 G C -1.766 173.085 174.900 -0.081 0.000 1.329 134 G CA -1.417 43.652 45.100 -0.053 0.000 0.935 134 G HN -0.128 nan 8.290 nan 0.000 0.590 135 K N -0.520 119.758 120.400 -0.203 0.000 2.123 135 K HA 0.838 5.172 4.320 0.024 0.000 0.259 135 K C -1.199 175.281 176.600 -0.201 0.000 0.960 135 K CA -0.393 55.872 56.287 -0.037 0.000 0.872 135 K CB 1.187 33.698 32.500 0.018 0.000 1.079 135 K HN 0.500 nan 8.250 nan 0.000 0.440 136 Y N -0.342 120.055 120.300 0.162 0.000 2.588 136 Y HA 0.378 4.938 4.550 0.016 0.000 0.343 136 Y C -0.404 175.618 175.900 0.205 0.000 1.065 136 Y CA -0.991 57.228 58.100 0.200 0.000 1.038 136 Y CB 2.031 40.668 38.460 0.296 0.000 1.297 136 Y HN 0.337 nan 8.280 nan 0.000 0.467 137 Q N 1.960 121.964 119.800 0.340 0.000 2.312 137 Q HA 0.613 4.968 4.340 0.024 0.000 0.263 137 Q C -1.402 174.735 176.000 0.227 0.000 0.995 137 Q CA -0.746 55.201 55.803 0.241 0.000 0.853 137 Q CB 2.094 30.931 28.738 0.165 0.000 1.300 137 Q HN 0.550 nan 8.270 nan 0.000 0.448 138 L N 3.335 124.669 121.223 0.185 0.000 2.301 138 L HA 0.336 4.690 4.340 0.024 0.000 0.278 138 L C -0.412 176.524 176.870 0.109 0.000 1.022 138 L CA -0.374 54.540 54.840 0.123 0.000 0.854 138 L CB 1.072 43.171 42.059 0.066 0.000 1.226 138 L HN 0.474 nan 8.230 nan 0.000 0.429 139 Q N 2.957 122.840 119.800 0.139 0.000 2.406 139 Q HA 0.269 4.624 4.340 0.024 0.000 0.242 139 Q C -0.360 175.769 176.000 0.214 0.000 1.036 139 Q CA -0.525 55.375 55.803 0.162 0.000 0.904 139 Q CB 1.810 30.648 28.738 0.167 0.000 1.244 139 Q HN 0.399 nan 8.270 nan 0.000 0.478 140 V N 4.117 124.120 119.914 0.149 0.000 2.673 140 V HA -0.072 4.063 4.120 0.024 0.000 0.303 140 V C 0.448 176.725 176.094 0.304 0.000 1.046 140 V CA 0.852 63.203 62.300 0.085 0.000 1.126 140 V CB -0.315 31.510 31.823 0.003 0.000 0.934 140 V HN 0.814 nan 8.190 nan 0.000 0.487 141 F N 1.264 121.244 119.950 0.050 0.000 2.974 141 F HA 0.638 5.179 4.527 0.025 0.000 0.357 141 F C 0.082 175.828 175.800 -0.089 0.000 1.114 141 F CA -0.246 57.750 58.000 -0.007 0.000 1.099 141 F CB 0.215 39.213 39.000 -0.005 0.000 1.205 141 F HN 0.393 nan 8.300 nan 0.000 0.535 142 S N 0.855 116.260 115.700 -0.492 0.000 2.542 142 S HA 0.812 5.296 4.470 0.024 0.000 0.276 142 S C -1.698 172.717 174.600 -0.309 0.000 1.148 142 S CA 0.125 58.120 58.200 -0.341 0.000 0.886 142 S CB 1.275 64.253 63.200 -0.371 0.000 1.109 142 S HN 0.990 nan 8.310 nan 0.000 0.458 143 A N 3.332 126.061 122.820 -0.151 0.000 2.466 143 A HA 0.760 5.095 4.320 0.024 0.000 0.284 143 A C -1.451 176.078 177.584 -0.092 0.000 1.049 143 A CA -0.603 51.300 52.037 -0.223 0.000 0.760 143 A CB 0.497 19.426 19.000 -0.118 0.000 1.274 143 A HN 1.518 nan 8.150 nan 0.000 0.412 144 Y N -0.391 119.778 120.300 -0.218 0.000 2.625 144 Y HA 0.764 5.328 4.550 0.022 0.000 0.338 144 Y C -0.654 175.136 175.900 -0.184 0.000 1.123 144 Y CA -1.312 56.681 58.100 -0.178 0.000 1.046 144 Y CB 1.151 39.508 38.460 -0.171 0.000 1.299 144 Y HN 0.450 nan 8.280 nan 0.000 0.464 145 K N 1.237 121.663 120.400 0.043 0.000 2.156 145 K HA 0.623 4.958 4.320 0.024 0.000 0.271 145 K C -0.568 176.090 176.600 0.096 0.000 0.995 145 K CA -0.488 55.790 56.287 -0.014 0.000 0.890 145 K CB 1.957 34.455 32.500 -0.004 0.000 1.073 145 K HN 0.915 nan 8.250 nan 0.000 0.454 146 T N 0.374 114.959 114.554 0.052 0.000 2.584 146 T HA 0.463 4.828 4.350 0.024 0.000 0.273 146 T C -0.872 173.896 174.700 0.113 0.000 0.978 146 T CA -0.248 61.927 62.100 0.125 0.000 1.159 146 T CB 1.588 70.589 68.868 0.221 0.000 1.556 146 T HN 0.527 nan 8.240 nan 0.000 0.472 147 T N 0.301 114.959 114.554 0.173 0.000 2.778 147 T HA 0.418 4.783 4.350 0.024 0.000 0.293 147 T C 0.816 175.648 174.700 0.221 0.000 1.144 147 T CA 0.086 62.281 62.100 0.158 0.000 1.010 147 T CB 1.118 70.051 68.868 0.108 0.000 1.325 147 T HN 0.765 nan 8.240 nan 0.000 0.515 148 T N -0.970 113.676 114.554 0.153 0.000 3.160 148 T HA 0.089 4.454 4.350 0.024 0.000 0.257 148 T C 1.219 175.965 174.700 0.078 0.000 1.147 148 T CA 0.478 62.649 62.100 0.118 0.000 1.064 148 T CB -0.232 68.683 68.868 0.077 0.000 0.949 148 T HN 0.455 nan 8.240 nan 0.000 0.526 149 K N 1.352 121.806 120.400 0.089 0.000 2.296 149 K HA 0.057 4.392 4.320 0.024 0.000 0.200 149 K C 0.519 177.164 176.600 0.075 0.000 1.048 149 K CA 0.614 56.941 56.287 0.067 0.000 0.966 149 K CB 0.057 32.594 32.500 0.062 0.000 0.754 149 K HN 0.382 nan 8.250 nan 0.000 0.466 150 D N 1.763 122.236 120.400 0.121 0.000 2.329 150 D HA -0.010 4.645 4.640 0.024 0.000 0.232 150 D C -0.954 175.414 176.300 0.113 0.000 1.088 150 D CA -0.783 53.308 54.000 0.153 0.000 0.835 150 D CB 0.315 41.252 40.800 0.229 0.000 1.078 150 D HN 0.193 nan 8.370 nan 0.000 0.495 151 N N 2.771 121.501 118.700 0.049 0.000 2.558 151 N HA 0.104 4.859 4.740 0.024 0.000 0.233 151 N C -0.136 175.419 175.510 0.074 0.000 1.038 151 N CA -0.738 52.251 53.050 -0.102 0.000 0.934 151 N CB 0.347 38.785 38.487 -0.081 0.000 1.175 151 N HN 0.477 nan 8.380 nan 0.000 0.512 152 Y N 0.753 121.226 120.300 0.289 0.000 2.461 152 Y HA 0.412 4.976 4.550 0.023 0.000 0.277 152 Y C 0.676 176.817 175.900 0.401 0.000 1.182 152 Y CA -0.803 57.565 58.100 0.446 0.000 1.276 152 Y CB -0.046 38.579 38.460 0.275 0.000 1.087 152 Y HN 0.422 nan 8.280 nan 0.000 0.519 153 I N 0.942 121.435 120.570 -0.129 0.000 3.806 153 I HA 0.122 4.306 4.170 0.024 0.000 0.321 153 I C 0.366 176.428 176.117 -0.091 0.000 1.315 153 I CA -0.004 61.237 61.300 -0.098 0.000 1.148 153 I CB -0.300 37.581 38.000 -0.200 0.000 1.028 153 I HN 0.058 nan 8.210 nan 0.000 0.415 154 R N 0.578 120.995 120.500 -0.139 0.000 2.442 154 R HA 0.147 4.502 4.340 0.024 0.000 0.291 154 R C 1.098 177.143 176.300 -0.424 0.000 1.069 154 R CA 0.030 55.891 56.100 -0.398 0.000 1.022 154 R CB 0.977 30.852 30.300 -0.709 0.000 0.976 154 R HN 0.073 nan 8.270 nan 0.000 0.443 155 T N 1.237 115.560 114.554 -0.385 0.000 2.814 155 T HA -0.016 4.348 4.350 0.024 0.000 0.254 155 T C 0.279 174.812 174.700 -0.279 0.000 1.037 155 T CA 1.011 62.950 62.100 -0.268 0.000 1.143 155 T CB 0.198 68.927 68.868 -0.231 0.000 0.866 155 T HN 0.554 nan 8.240 nan 0.000 0.431 156 D N -0.803 119.321 120.400 -0.460 0.000 2.531 156 D HA 0.523 5.178 4.640 0.024 0.000 0.244 156 D C -1.394 174.482 176.300 -0.705 0.000 1.090 156 D CA -0.485 53.372 54.000 -0.239 0.000 0.989 156 D CB 1.804 42.559 40.800 -0.077 0.000 1.433 156 D HN 0.076 nan 8.370 nan 0.000 0.492 157 F N 0.218 120.155 119.950 -0.021 0.000 2.563 157 F HA 0.184 4.719 4.527 0.014 0.000 0.316 157 F C 1.791 177.567 175.800 -0.041 0.000 1.076 157 F CA -0.904 57.036 58.000 -0.100 0.000 0.921 157 F CB 1.368 40.259 39.000 -0.181 0.000 1.209 157 F HN 0.347 nan 8.300 nan 0.000 0.462 158 E N 1.063 121.329 120.200 0.109 0.000 2.171 158 E HA -0.188 4.176 4.350 0.024 0.000 0.197 158 E C -0.386 176.265 176.600 0.084 0.000 0.997 158 E CA 1.692 58.135 56.400 0.072 0.000 0.810 158 E CB -0.249 29.483 29.700 0.053 0.000 0.738 158 E HN 0.779 nan 8.360 nan 0.000 0.467 159 N N -1.337 117.425 118.700 0.104 0.000 3.355 159 N HA 0.018 4.773 4.740 0.024 0.000 0.238 159 N C -0.934 174.617 175.510 0.068 0.000 1.466 159 N CA -0.149 52.945 53.050 0.073 0.000 0.882 159 N CB 0.441 38.962 38.487 0.057 0.000 1.406 159 N HN -0.245 nan 8.380 nan 0.000 0.500 160 D N -0.585 119.844 120.400 0.048 0.000 2.133 160 D HA -0.202 4.453 4.640 0.024 0.000 0.195 160 D C 1.437 177.758 176.300 0.034 0.000 0.997 160 D CA 1.826 55.856 54.000 0.050 0.000 0.840 160 D CB -0.010 40.813 40.800 0.038 0.000 0.947 160 D HN 0.636 nan 8.370 nan 0.000 0.452 161 Q N 0.604 120.424 119.800 0.035 0.000 2.084 161 Q HA -0.176 4.179 4.340 0.024 0.000 0.202 161 Q C 1.487 177.517 176.000 0.049 0.000 0.978 161 Q CA 1.776 57.594 55.803 0.027 0.000 0.844 161 Q CB -0.412 28.344 28.738 0.029 0.000 0.898 161 Q HN 0.236 nan 8.270 nan 0.000 0.426 162 D N -1.358 119.099 120.400 0.094 0.000 2.097 162 D HA -0.197 4.457 4.640 0.024 0.000 0.197 162 D C 1.610 178.024 176.300 0.190 0.000 0.984 162 D CA 1.145 55.250 54.000 0.174 0.000 0.826 162 D CB -0.411 40.523 40.800 0.224 0.000 0.973 162 D HN 0.394 nan 8.370 nan 0.000 0.460 163 Y N 0.764 120.967 120.300 -0.162 0.000 2.293 163 Y HA -0.072 4.498 4.550 0.034 0.000 0.291 163 Y C 2.220 177.920 175.900 -0.334 0.000 1.137 163 Y CA 1.552 59.263 58.100 -0.649 0.000 1.202 163 Y CB -0.686 37.320 38.460 -0.757 0.000 0.990 163 Y HN -0.000 nan 8.280 nan 0.000 0.537 164 Q N 0.598 120.284 119.800 -0.189 0.000 2.050 164 Q HA -0.228 4.127 4.340 0.024 0.000 0.202 164 Q C 2.473 178.385 176.000 -0.147 0.000 0.980 164 Q CA 2.331 58.005 55.803 -0.216 0.000 0.840 164 Q CB -0.592 28.080 28.738 -0.110 0.000 0.898 164 Q HN 0.656 nan 8.270 nan 0.000 0.424 165 Q N -0.805 118.971 119.800 -0.040 0.000 2.014 165 Q HA -0.243 4.111 4.340 0.024 0.000 0.207 165 Q C 1.998 178.017 176.000 0.031 0.000 0.993 165 Q CA 1.967 57.779 55.803 0.015 0.000 0.850 165 Q CB -0.653 28.137 28.738 0.087 0.000 0.916 165 Q HN 0.495 nan 8.270 nan 0.000 0.417 166 F N 1.258 121.170 119.950 -0.064 0.000 2.091 166 F HA -0.243 4.299 4.527 0.026 0.000 0.299 166 F C 2.154 177.896 175.800 -0.097 0.000 1.103 166 F CA 1.692 59.685 58.000 -0.013 0.000 1.228 166 F CB -0.363 38.663 39.000 0.042 0.000 0.984 166 F HN 0.101 nan 8.300 nan 0.000 0.477 167 L N -0.454 120.662 121.223 -0.179 0.000 2.083 167 L HA -0.236 4.119 4.340 0.024 0.000 0.209 167 L C 2.206 178.965 176.870 -0.185 0.000 1.083 167 L CA 1.414 56.107 54.840 -0.244 0.000 0.752 167 L CB -0.858 40.946 42.059 -0.425 0.000 0.899 167 L HN 0.111 nan 8.230 nan 0.000 0.433 168 D N -0.139 120.160 120.400 -0.169 0.000 2.084 168 D HA -0.187 4.468 4.640 0.024 0.000 0.194 168 D C 2.181 178.396 176.300 -0.142 0.000 0.990 168 D CA 1.087 55.007 54.000 -0.132 0.000 0.826 168 D CB -0.082 40.657 40.800 -0.102 0.000 0.971 168 D HN 0.232 nan 8.370 nan 0.000 0.453 169 E N 0.219 120.318 120.200 -0.168 0.000 2.077 169 E HA -0.111 4.254 4.350 0.024 0.000 0.193 169 E C 2.128 178.556 176.600 -0.287 0.000 0.989 169 E CA 0.885 57.161 56.400 -0.207 0.000 0.800 169 E CB -0.276 29.308 29.700 -0.194 0.000 0.746 169 E HN 0.252 nan 8.360 nan 0.000 0.452 170 T N 1.505 115.864 114.554 -0.325 0.000 2.665 170 T HA -0.191 4.173 4.350 0.024 0.000 0.268 170 T C 1.850 176.459 174.700 -0.152 0.000 1.035 170 T CA 1.776 63.712 62.100 -0.273 0.000 1.151 170 T CB -0.096 68.670 68.868 -0.169 0.000 0.862 170 T HN 0.188 nan 8.240 nan 0.000 0.438 171 K N 0.434 120.796 120.400 -0.063 0.000 2.062 171 K HA 0.054 4.389 4.320 0.024 0.000 0.205 171 K C 2.531 179.071 176.600 -0.100 0.000 1.051 171 K CA 0.639 56.917 56.287 -0.016 0.000 0.941 171 K CB -0.122 32.380 32.500 0.004 0.000 0.719 171 K HN 0.166 nan 8.250 nan 0.000 0.440 172 R N 2.033 122.449 120.500 -0.140 0.000 2.083 172 R HA -0.149 4.206 4.340 0.024 0.000 0.237 172 R C 1.723 177.907 176.300 -0.193 0.000 1.137 172 R CA 1.719 57.732 56.100 -0.145 0.000 0.951 172 R CB 0.030 30.246 30.300 -0.140 0.000 0.851 172 R HN 0.062 nan 8.270 nan 0.000 0.434 173 K N 0.424 120.630 120.400 -0.322 0.000 2.283 173 K HA -0.015 4.320 4.320 0.024 0.000 0.202 173 K C 0.877 177.276 176.600 -0.335 0.000 1.048 173 K CA 0.342 56.350 56.287 -0.466 0.000 0.948 173 K CB -0.048 31.859 32.500 -0.989 0.000 0.742 173 K HN 0.038 nan 8.250 nan 0.000 0.458 174 S N 0.656 116.239 115.700 -0.195 0.000 2.558 174 S HA -0.033 4.452 4.470 0.024 0.000 0.293 174 S C 1.163 175.740 174.600 -0.039 0.000 1.292 174 S CA -0.420 57.762 58.200 -0.030 0.000 1.063 174 S CB 0.835 64.008 63.200 -0.044 0.000 0.831 174 S HN -0.001 nan 8.310 nan 0.000 0.499 175 V N 5.397 125.310 119.914 -0.002 0.000 3.354 175 V HA 0.193 4.328 4.120 0.024 0.000 0.258 175 V C 0.441 176.512 176.094 -0.039 0.000 1.159 175 V CA 0.610 62.901 62.300 -0.016 0.000 1.125 175 V CB -0.211 31.614 31.823 0.004 0.000 0.774 175 V HN 0.679 nan 8.190 nan 0.000 0.464 176 I N 0.896 121.422 120.570 -0.074 0.000 2.822 176 I HA 0.370 4.555 4.170 0.024 0.000 0.312 176 I C -0.088 175.916 176.117 -0.188 0.000 1.011 176 I CA -0.677 60.540 61.300 -0.137 0.000 1.105 176 I CB 1.734 39.605 38.000 -0.215 0.000 1.291 176 I HN 0.339 nan 8.210 nan 0.000 0.474 177 N N 1.373 119.943 118.700 -0.217 0.000 2.284 177 N HA 0.753 5.508 4.740 0.024 0.000 0.300 177 N C -1.354 174.011 175.510 -0.241 0.000 1.047 177 N CA -0.637 52.312 53.050 -0.168 0.000 0.821 177 N CB 1.874 40.316 38.487 -0.076 0.000 1.337 177 N HN 0.517 nan 8.380 nan 0.000 0.482 178 S N -0.380 115.234 115.700 -0.144 0.000 2.541 178 S HA 0.346 4.831 4.470 0.024 0.000 0.280 178 S C -0.537 174.099 174.600 0.060 0.000 1.112 178 S CA -0.788 57.397 58.200 -0.024 0.000 0.925 178 S CB 1.696 64.897 63.200 0.002 0.000 1.067 178 S HN 0.443 nan 8.310 nan 0.000 0.479 179 D N 0.878 121.341 120.400 0.105 0.000 2.310 179 D HA -0.008 4.647 4.640 0.024 0.000 0.212 179 D C 0.934 177.265 176.300 0.051 0.000 0.965 179 D CA 0.684 54.723 54.000 0.065 0.000 0.879 179 D CB 0.057 40.898 40.800 0.069 0.000 0.921 179 D HN 0.524 nan 8.370 nan 0.000 0.510 180 V N 1.893 121.860 119.914 0.089 0.000 2.599 180 V HA 0.055 4.190 4.120 0.024 0.000 0.300 180 V C -0.233 175.828 176.094 -0.055 0.000 1.034 180 V CA -0.393 61.936 62.300 0.048 0.000 1.115 180 V CB 0.478 32.379 31.823 0.129 0.000 0.934 180 V HN 0.230 nan 8.190 nan 0.000 0.485 181 N N 5.772 124.411 118.700 -0.100 0.000 2.361 181 N HA 0.561 5.315 4.740 0.024 0.000 0.302 181 N C -1.328 174.031 175.510 -0.253 0.000 1.074 181 N CA -0.587 52.362 53.050 -0.168 0.000 0.850 181 N CB 2.112 40.535 38.487 -0.107 0.000 1.228 181 N HN 0.472 nan 8.380 nan 0.000 0.491 182 V N 0.640 120.336 119.914 -0.365 0.000 2.656 182 V HA 0.573 4.708 4.120 0.024 0.000 0.307 182 V C 0.274 176.193 176.094 -0.292 0.000 1.051 182 V CA -0.686 61.372 62.300 -0.403 0.000 0.893 182 V CB 1.418 32.769 31.823 -0.786 0.000 0.999 182 V HN 0.986 nan 8.190 nan 0.000 0.426 183 T N -0.484 113.948 114.554 -0.202 0.000 2.930 183 T HA 0.461 4.825 4.350 0.024 0.000 0.290 183 T C 0.924 175.539 174.700 -0.141 0.000 1.052 183 T CA -0.009 61.993 62.100 -0.163 0.000 1.017 183 T CB 1.701 70.513 68.868 -0.092 0.000 1.137 183 T HN 0.923 nan 8.240 nan 0.000 0.511 184 V N -0.772 119.063 119.914 -0.132 0.000 3.284 184 V HA 0.055 4.190 4.120 0.024 0.000 0.273 184 V C 1.452 177.662 176.094 0.192 0.000 1.178 184 V CA 1.028 63.326 62.300 -0.004 0.000 1.177 184 V CB -1.470 30.363 31.823 0.016 0.000 0.793 184 V HN 0.885 nan 8.190 nan 0.000 0.536 185 K N 0.057 120.517 120.400 0.100 0.000 2.358 185 K HA 0.224 4.558 4.320 0.024 0.000 0.197 185 K C -0.225 176.447 176.600 0.121 0.000 1.025 185 K CA -0.137 56.215 56.287 0.109 0.000 1.104 185 K CB 0.325 32.858 32.500 0.056 0.000 0.855 185 K HN 0.509 nan 8.250 nan 0.000 0.531 186 D N 1.391 121.868 120.400 0.128 0.000 2.277 186 D HA 0.191 4.845 4.640 0.024 0.000 0.250 186 D C 0.019 176.447 176.300 0.213 0.000 1.032 186 D CA -0.189 53.883 54.000 0.120 0.000 0.947 186 D CB 1.187 42.009 40.800 0.038 0.000 1.159 186 D HN -0.264 nan 8.370 nan 0.000 0.460 187 K N 0.793 121.298 120.400 0.173 0.000 2.110 187 K HA 0.535 4.870 4.320 0.024 0.000 0.263 187 K C -0.339 176.380 176.600 0.199 0.000 0.975 187 K CA -0.727 55.671 56.287 0.186 0.000 0.895 187 K CB 1.648 34.218 32.500 0.116 0.000 1.060 187 K HN 0.274 nan 8.250 nan 0.000 0.448 188 I N 1.266 121.974 120.570 0.230 0.000 2.785 188 I HA 0.431 4.615 4.170 0.024 0.000 0.302 188 I C -0.559 175.626 176.117 0.114 0.000 1.069 188 I CA -0.583 60.858 61.300 0.236 0.000 1.045 188 I CB 1.955 40.180 38.000 0.376 0.000 1.236 188 I HN 0.498 nan 8.210 nan 0.000 0.429 189 M N 4.271 123.899 119.600 0.046 0.000 2.204 189 M HA 0.439 4.934 4.480 0.024 0.000 0.293 189 M C -1.047 175.184 176.300 -0.116 0.000 0.994 189 M CA -0.337 54.910 55.300 -0.088 0.000 0.925 189 M CB 1.586 34.057 32.600 -0.215 0.000 1.577 189 M HN 0.668 nan 8.290 nan 0.000 0.439 190 T N 5.479 119.961 114.554 -0.120 0.000 2.824 190 T HA 0.649 5.013 4.350 0.024 0.000 0.280 190 T C -0.980 173.555 174.700 -0.275 0.000 0.995 190 T CA -0.656 61.340 62.100 -0.175 0.000 1.009 190 T CB 0.617 69.467 68.868 -0.030 0.000 0.955 190 T HN 0.674 nan 8.240 nan 0.000 0.452 191 L N 4.044 125.041 121.223 -0.377 0.000 2.296 191 L HA 0.628 4.982 4.340 0.024 0.000 0.286 191 L C 0.194 176.781 176.870 -0.471 0.000 1.023 191 L CA -0.874 53.687 54.840 -0.465 0.000 0.812 191 L CB 1.721 43.375 42.059 -0.675 0.000 1.223 191 L HN 0.670 nan 8.230 nan 0.000 0.421 192 S N 1.474 117.001 115.700 -0.288 0.000 2.526 192 S HA 0.616 5.101 4.470 0.024 0.000 0.293 192 S C -0.133 174.548 174.600 0.136 0.000 1.092 192 S CA -0.540 57.574 58.200 -0.144 0.000 0.980 192 S CB 1.744 64.950 63.200 0.009 0.000 1.048 192 S HN 0.699 nan 8.310 nan 0.000 0.483 193 T N 0.797 115.405 114.554 0.089 0.000 2.828 193 T HA 0.632 4.997 4.350 0.024 0.000 0.290 193 T C 0.542 175.338 174.700 0.159 0.000 1.019 193 T CA -0.366 61.845 62.100 0.185 0.000 1.031 193 T CB -0.132 68.801 68.868 0.108 0.000 1.001 193 T HN 1.192 nan 8.240 nan 0.000 0.531 194 C N 0.045 119.374 119.300 0.048 0.000 3.241 194 C HA 0.893 5.368 4.460 0.024 0.000 0.312 194 C C -1.042 173.852 174.990 -0.160 0.000 1.350 194 C CA -0.971 58.030 59.018 -0.028 0.000 1.415 194 C CB 1.569 29.277 27.740 -0.054 0.000 1.770 194 C HN 0.963 nan 8.230 nan 0.000 0.466 195 E N 0.757 120.903 120.200 -0.090 0.000 2.299 195 E HA 0.447 4.812 4.350 0.024 0.000 0.265 195 E C -0.884 175.716 176.600 -0.001 0.000 0.911 195 E CA -0.377 56.001 56.400 -0.036 0.000 0.789 195 E CB 1.487 31.199 29.700 0.020 0.000 1.246 195 E HN 0.705 nan 8.360 nan 0.000 0.427 196 D N 0.626 121.093 120.400 0.111 0.000 2.364 196 D HA 0.136 4.791 4.640 0.024 0.000 0.236 196 D C 0.012 176.318 176.300 0.011 0.000 1.221 196 D CA 0.208 54.283 54.000 0.126 0.000 0.891 196 D CB 0.486 41.372 40.800 0.142 0.000 1.190 196 D HN 0.457 nan 8.370 nan 0.000 0.449 197 A N 0.871 123.668 122.820 -0.039 0.000 2.483 197 A HA 0.123 4.458 4.320 0.024 0.000 0.238 197 A C -0.299 177.186 177.584 -0.166 0.000 1.070 197 A CA -0.098 51.784 52.037 -0.259 0.000 0.770 197 A CB -0.389 18.415 19.000 -0.326 0.000 1.008 197 A HN 0.651 nan 8.150 nan 0.000 0.497 198 Y N -0.103 120.191 120.300 -0.010 0.000 3.825 198 Y HA -0.179 4.386 4.550 0.025 0.000 0.221 198 Y C 0.969 176.873 175.900 0.006 0.000 1.195 198 Y CA 0.969 59.064 58.100 -0.007 0.000 1.699 198 Y CB -2.183 36.267 38.460 -0.018 0.000 1.531 198 Y HN 0.749 nan 8.280 nan 0.000 0.640 199 S N 0.107 115.840 115.700 0.055 0.000 2.525 199 S HA 0.358 4.843 4.470 0.024 0.000 0.278 199 S C 1.000 175.630 174.600 0.050 0.000 1.234 199 S CA -0.672 57.563 58.200 0.058 0.000 1.058 199 S CB 1.244 64.470 63.200 0.044 0.000 0.983 199 S HN 0.274 nan 8.310 nan 0.000 0.495 200 E N 2.822 123.053 120.200 0.052 0.000 2.489 200 E HA 0.085 4.450 4.350 0.024 0.000 0.193 200 E C -0.081 176.544 176.600 0.041 0.000 1.057 200 E CA 0.193 56.621 56.400 0.046 0.000 0.866 200 E CB -0.007 29.720 29.700 0.043 0.000 0.916 200 E HN 0.627 nan 8.360 nan 0.000 0.500 201 T N 0.774 115.353 114.554 0.041 0.000 2.738 201 T HA 0.068 4.432 4.350 0.024 0.000 0.293 201 T C 1.264 175.994 174.700 0.049 0.000 0.913 201 T CA 0.341 62.467 62.100 0.043 0.000 1.103 201 T CB 0.912 69.806 68.868 0.044 0.000 0.880 201 T HN 0.146 nan 8.240 nan 0.000 0.526 202 T N 0.189 114.775 114.554 0.053 0.000 3.022 202 T HA 0.126 4.491 4.350 0.024 0.000 0.250 202 T C 0.715 175.463 174.700 0.080 0.000 1.060 202 T CA -0.501 61.637 62.100 0.063 0.000 1.013 202 T CB -0.087 68.816 68.868 0.058 0.000 0.982 202 T HN 0.627 nan 8.240 nan 0.000 0.508 203 K N 1.755 122.197 120.400 0.071 0.000 2.401 203 K HA 0.388 4.723 4.320 0.024 0.000 0.278 203 K C -0.286 176.362 176.600 0.080 0.000 1.018 203 K CA -0.548 55.782 56.287 0.073 0.000 0.981 203 K CB 0.646 33.183 32.500 0.061 0.000 0.933 203 K HN -0.011 nan 8.250 nan 0.000 0.477 204 R N 2.693 123.232 120.500 0.065 0.000 2.855 204 R HA 0.550 4.905 4.340 0.024 0.000 0.266 204 R C -0.509 175.737 176.300 -0.090 0.000 1.034 204 R CA -0.916 55.202 56.100 0.030 0.000 0.944 204 R CB 1.324 31.680 30.300 0.094 0.000 1.219 204 R HN 0.719 nan 8.270 nan 0.000 0.474 205 I N 1.140 121.601 120.570 -0.181 0.000 2.498 205 I HA 0.428 4.613 4.170 0.024 0.000 0.290 205 I C -0.622 175.199 176.117 -0.494 0.000 1.032 205 I CA -1.045 60.062 61.300 -0.322 0.000 1.073 205 I CB 2.333 40.154 38.000 -0.298 0.000 1.251 205 I HN 0.047 nan 8.210 nan 0.000 0.426 206 V N 6.565 126.023 119.914 -0.759 0.000 2.735 206 V HA 0.535 4.670 4.120 0.024 0.000 0.310 206 V C -0.439 175.141 176.094 -0.857 0.000 1.061 206 V CA -0.731 61.020 62.300 -0.917 0.000 0.913 206 V CB 2.583 33.590 31.823 -1.359 0.000 1.005 206 V HN 0.401 nan 8.190 nan 0.000 0.428 207 V N 4.443 123.954 119.914 -0.672 0.000 2.577 207 V HA 0.546 4.680 4.120 0.024 0.000 0.303 207 V C -0.547 175.220 176.094 -0.545 0.000 1.042 207 V CA -0.524 61.415 62.300 -0.602 0.000 0.872 207 V CB 2.139 33.585 31.823 -0.629 0.000 0.998 207 V HN 0.631 nan 8.190 nan 0.000 0.423 208 V N 3.821 123.390 119.914 -0.575 0.000 2.495 208 V HA 0.926 5.061 4.120 0.024 0.000 0.298 208 V C 0.212 175.874 176.094 -0.719 0.000 1.031 208 V CA -0.366 61.592 62.300 -0.570 0.000 0.871 208 V CB 1.701 33.173 31.823 -0.586 0.000 0.988 208 V HN 1.016 nan 8.190 nan 0.000 0.432 209 A N 3.816 126.456 122.820 -0.301 0.000 2.454 209 A HA 0.731 5.065 4.320 0.024 0.000 0.302 209 A C -0.578 177.183 177.584 0.295 0.000 1.079 209 A CA -0.865 51.170 52.037 -0.002 0.000 0.731 209 A CB 1.561 20.530 19.000 -0.052 0.000 1.299 209 A HN 0.756 nan 8.150 nan 0.000 0.413 210 K N 2.486 123.136 120.400 0.416 0.000 2.312 210 K HA 0.409 4.744 4.320 0.024 0.000 0.287 210 K C -0.852 175.852 176.600 0.173 0.000 1.062 210 K CA -0.173 56.270 56.287 0.261 0.000 0.934 210 K CB 0.103 32.689 32.500 0.143 0.000 1.027 210 K HN 0.615 nan 8.250 nan 0.000 0.478 211 I N 6.576 127.233 120.570 0.146 0.000 2.396 211 I HA 0.152 4.337 4.170 0.024 0.000 0.289 211 I C 0.059 176.296 176.117 0.200 0.000 1.056 211 I CA -0.212 61.176 61.300 0.148 0.000 1.365 211 I CB 0.539 38.588 38.000 0.082 0.000 1.407 211 I HN 0.477 nan 8.210 nan 0.000 0.509 212 I N 6.587 127.305 120.570 0.246 0.000 2.466 212 I HA 0.272 4.456 4.170 0.024 0.000 0.289 212 I C -0.140 176.130 176.117 0.254 0.000 1.026 212 I CA -0.820 60.608 61.300 0.213 0.000 1.078 212 I CB 1.999 40.084 38.000 0.141 0.000 1.249 212 I HN 0.501 nan 8.210 nan 0.000 0.429 213 K N 5.375 125.880 120.400 0.175 0.000 2.297 213 K HA 0.340 4.674 4.320 0.024 0.000 0.286 213 K C 0.420 176.978 176.600 -0.071 0.000 1.053 213 K CA -0.327 55.919 56.287 -0.069 0.000 0.940 213 K CB 1.022 33.423 32.500 -0.165 0.000 1.019 213 K HN 0.561 nan 8.250 nan 0.000 0.475 214 V N 0.385 120.236 119.914 -0.106 0.000 3.380 214 V HA 0.162 4.297 4.120 0.024 0.000 0.307 214 V C 0.268 176.318 176.094 -0.074 0.000 1.434 214 V CA -0.033 62.237 62.300 -0.049 0.000 1.075 214 V CB -0.354 31.471 31.823 0.003 0.000 0.954 214 V HN 0.612 nan 8.190 nan 0.000 0.444 215 S N 0.000 115.616 115.700 -0.140 0.000 2.498 215 S HA 0.000 4.485 4.470 0.024 0.000 0.327 215 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 215 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517