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 1sgi_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.009 38.000 0.015 0.000 1.214 17 V N 5.579 125.529 119.914 0.060 0.000 2.532 17 V HA 0.466 4.585 4.120 -0.002 0.000 0.295 17 V C 0.810 176.940 176.094 0.060 0.000 1.041 17 V CA -0.366 61.968 62.300 0.056 0.000 0.926 17 V CB 1.482 33.340 31.823 0.058 0.000 0.992 17 V HN 0.845 nan 8.190 nan 0.000 0.457 18 E N 1.456 121.686 120.200 0.050 0.000 2.539 18 E HA -0.193 4.156 4.350 -0.002 0.000 0.253 18 E C 0.478 177.109 176.600 0.052 0.000 1.145 18 E CA 1.078 57.508 56.400 0.050 0.000 0.738 18 E CB -1.143 28.595 29.700 0.063 0.000 1.308 18 E HN 1.008 nan 8.360 nan 0.000 0.409 19 G N -0.503 108.321 108.800 0.040 0.000 2.828 19 G HA2 0.732 4.691 3.960 -0.002 0.000 0.244 19 G HA3 0.732 4.691 3.960 -0.002 0.000 0.244 19 G C -0.196 174.714 174.900 0.016 0.000 1.365 19 G CA 0.318 45.436 45.100 0.030 0.000 1.041 19 G HN 0.396 nan 8.290 nan 0.000 0.560 20 S N -1.210 114.492 115.700 0.003 0.000 2.607 20 S HA 0.468 4.937 4.470 -0.002 0.000 0.273 20 S C -1.641 172.949 174.600 -0.015 0.000 1.148 20 S CA -0.839 57.362 58.200 0.001 0.000 0.833 20 S CB 1.856 65.061 63.200 0.008 0.000 1.130 20 S HN 0.369 nan 8.310 nan 0.000 0.470 21 D N 1.692 122.089 120.400 -0.006 0.000 2.525 21 D HA 0.459 5.098 4.640 -0.002 0.000 0.235 21 D C 0.591 176.892 176.300 0.001 0.000 1.137 21 D CA 0.776 54.770 54.000 -0.009 0.000 0.868 21 D CB 0.491 41.307 40.800 0.028 0.000 1.180 21 D HN 0.880 nan 8.370 nan 0.000 0.465 22 A N 2.751 125.563 122.820 -0.013 0.000 2.304 22 A HA 0.290 4.609 4.320 -0.002 0.000 0.271 22 A C 0.427 178.087 177.584 0.125 0.000 1.091 22 A CA -0.463 51.578 52.037 0.008 0.000 0.812 22 A CB 0.412 19.374 19.000 -0.063 0.000 1.056 22 A HN 0.567 nan 8.150 nan 0.000 0.489 23 E N 0.377 120.601 120.200 0.039 0.000 2.319 23 E HA 0.271 4.620 4.350 -0.002 0.000 0.268 23 E C -0.375 176.203 176.600 -0.036 0.000 1.050 23 E CA -0.687 55.718 56.400 0.008 0.000 0.878 23 E CB 0.735 30.416 29.700 -0.031 0.000 1.066 23 E HN 0.460 nan 8.360 nan 0.000 0.406 24 I N 2.426 122.910 120.570 -0.145 0.000 2.752 24 I HA -0.061 4.107 4.170 -0.002 0.000 0.286 24 I C 1.403 177.484 176.117 -0.061 0.000 1.180 24 I CA 1.149 62.334 61.300 -0.192 0.000 1.404 24 I CB -0.834 37.077 38.000 -0.149 0.000 1.389 24 I HN 0.931 nan 8.210 nan 0.000 0.549 25 G N 5.953 114.746 108.800 -0.011 0.000 2.143 25 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.248 25 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.248 25 G C 0.807 175.559 174.900 -0.248 0.000 0.991 25 G CA 0.563 45.606 45.100 -0.096 0.000 0.689 25 G HN 0.757 nan 8.290 nan 0.000 0.522 26 M N -1.253 118.203 119.600 -0.238 0.000 2.618 26 M HA 0.570 5.049 4.480 -0.002 0.000 0.240 26 M C 0.944 176.901 176.300 -0.572 0.000 1.123 26 M CA 1.529 56.631 55.300 -0.330 0.000 1.060 26 M CB 0.523 32.993 32.600 -0.217 0.000 1.535 26 M HN 0.371 nan 8.290 nan 0.000 0.507 27 S N 1.315 116.628 115.700 -0.645 0.000 2.605 27 S HA 0.337 4.805 4.470 -0.002 0.000 0.142 27 S C -2.076 171.919 174.600 -1.008 0.000 1.452 27 S CA -0.998 56.596 58.200 -1.010 0.000 1.240 27 S CB 0.622 63.496 63.200 -0.542 0.000 1.538 27 S HN 0.232 nan 8.310 nan 0.000 0.394 28 P HA 0.005 nan 4.420 nan 0.000 0.228 28 P C 0.693 177.801 177.300 -0.319 0.000 1.151 28 P CA 0.589 63.375 63.100 -0.523 0.000 0.770 28 P CB -0.309 31.164 31.700 -0.378 0.000 0.786 29 W N -0.937 120.357 121.300 -0.011 0.000 3.278 29 W HA 0.432 5.091 4.660 -0.002 0.000 0.308 29 W C 0.575 177.121 176.519 0.045 0.000 1.253 29 W CA -0.747 56.597 57.345 -0.000 0.000 1.759 29 W CB -1.458 27.981 29.460 -0.035 0.000 1.093 29 W HN -0.171 nan 8.180 nan 0.000 0.648 30 Q N 2.370 122.202 119.800 0.053 0.000 2.274 30 Q HA 0.298 4.636 4.340 -0.002 0.000 0.280 30 Q C -0.730 175.416 176.000 0.242 0.000 1.047 30 Q CA 0.306 56.194 55.803 0.143 0.000 0.907 30 Q CB 0.856 29.567 28.738 -0.045 0.000 1.171 30 Q HN 0.127 nan 8.270 nan 0.000 0.381 31 V N 5.619 125.708 119.914 0.292 0.000 2.680 31 V HA 0.456 4.575 4.120 -0.002 0.000 0.309 31 V C -0.354 175.960 176.094 0.368 0.000 1.052 31 V CA -0.886 61.591 62.300 0.296 0.000 0.908 31 V CB 1.913 33.875 31.823 0.233 0.000 1.001 31 V HN 0.937 nan 8.190 nan 0.000 0.431 32 M N 4.751 124.524 119.600 0.288 0.000 2.149 32 M HA 0.506 4.985 4.480 -0.002 0.000 0.342 32 M C -1.293 175.112 176.300 0.175 0.000 1.068 32 M CA -0.549 54.883 55.300 0.220 0.000 0.991 32 M CB 1.048 33.585 32.600 -0.105 0.000 1.596 32 M HN 0.594 nan 8.290 nan 0.000 0.439 33 L N 5.893 127.230 121.223 0.191 0.000 2.278 33 L HA 0.390 4.729 4.340 -0.002 0.000 0.287 33 L C -1.705 175.281 176.870 0.194 0.000 1.072 33 L CA -0.114 54.821 54.840 0.158 0.000 0.819 33 L CB 0.465 42.591 42.059 0.112 0.000 1.176 33 L HN 0.720 nan 8.230 nan 0.000 0.435 34 F N 5.292 125.236 119.950 -0.011 0.000 2.482 34 F HA 0.471 4.997 4.527 -0.001 0.000 0.331 34 F C 0.435 176.216 175.800 -0.031 0.000 1.115 34 F CA -0.569 57.411 58.000 -0.035 0.000 0.955 34 F CB 1.383 40.349 39.000 -0.058 0.000 1.136 34 F HN 0.484 nan 8.300 nan 0.000 0.452 35 R N 1.742 121.962 120.500 -0.466 0.000 2.527 35 R HA 0.398 4.737 4.340 -0.002 0.000 0.236 35 R C -0.314 175.790 176.300 -0.328 0.000 1.257 35 R CA -0.539 55.370 56.100 -0.319 0.000 1.088 35 R CB 0.941 31.055 30.300 -0.310 0.000 1.396 35 R HN 0.620 nan 8.270 nan 0.000 0.571 36 S N 1.791 117.438 115.700 -0.089 0.000 2.509 36 S HA 0.148 4.616 4.470 -0.002 0.000 0.287 36 S C -1.843 172.704 174.600 -0.088 0.000 1.248 36 S CA -1.411 56.742 58.200 -0.079 0.000 1.089 36 S CB 0.223 63.393 63.200 -0.050 0.000 0.900 36 S HN 0.386 nan 8.310 nan 0.000 0.496 37 P HA 0.145 nan 4.420 nan 0.000 0.274 37 P C -0.978 176.219 177.300 -0.172 0.000 1.246 37 P CA -0.478 62.562 63.100 -0.101 0.000 0.795 37 P CB 0.403 32.052 31.700 -0.084 0.000 1.006 38 Q N 0.955 120.661 119.800 -0.156 0.000 2.286 38 Q HA 0.159 4.498 4.340 -0.002 0.000 0.265 38 Q C 0.275 176.009 176.000 -0.442 0.000 1.080 38 Q CA 0.398 56.037 55.803 -0.273 0.000 0.906 38 Q CB 0.089 28.844 28.738 0.027 0.000 1.227 38 Q HN 0.441 nan 8.270 nan 0.000 0.409 39 E N 1.932 121.603 120.200 -0.882 0.000 2.392 39 E HA 0.377 4.726 4.350 -0.002 0.000 0.279 39 E C -1.468 174.698 176.600 -0.723 0.000 0.964 39 E CA -1.020 55.019 56.400 -0.601 0.000 0.777 39 E CB 1.013 30.539 29.700 -0.290 0.000 1.249 39 E HN 0.389 nan 8.360 nan 0.000 0.449 40 L N 3.328 124.409 121.223 -0.237 0.000 2.361 40 L HA 0.230 4.569 4.340 -0.002 0.000 0.278 40 L C -0.233 176.615 176.870 -0.037 0.000 1.113 40 L CA -0.183 54.647 54.840 -0.017 0.000 0.849 40 L CB 0.322 42.440 42.059 0.099 0.000 1.155 40 L HN 0.779 nan 8.230 nan 0.000 0.452 41 L N 4.395 125.608 121.223 -0.015 0.000 2.262 41 L HA 0.233 4.572 4.340 -0.002 0.000 0.197 41 L C 0.375 177.276 176.870 0.053 0.000 1.073 41 L CA 0.249 55.087 54.840 -0.004 0.000 0.800 41 L CB 0.214 42.256 42.059 -0.028 0.000 0.987 41 L HN 0.614 nan 8.230 nan 0.000 0.470 42 c N -2.019 116.635 118.600 0.090 0.000 3.314 42 c HA 0.643 5.212 4.570 -0.002 0.000 0.344 42 c C 0.325 174.528 174.090 0.188 0.000 1.461 42 c CA -1.015 55.384 56.329 0.116 0.000 1.249 42 c CB 0.989 43.527 42.510 0.046 0.000 1.632 42 c HN 0.419 nan 8.230 nan 0.000 0.452 43 G N -0.109 108.810 108.800 0.198 0.000 2.522 43 G HA2 0.865 4.824 3.960 -0.002 0.000 0.304 43 G HA3 0.865 4.824 3.960 -0.002 0.000 0.304 43 G C -0.648 174.373 174.900 0.203 0.000 1.210 43 G CA 0.445 45.694 45.100 0.248 0.000 0.960 43 G HN 1.657 nan 8.290 nan 0.000 0.497 44 A N -0.977 121.978 122.820 0.224 0.000 2.438 44 A HA 0.842 5.161 4.320 -0.002 0.000 0.301 44 A C -0.461 177.262 177.584 0.231 0.000 1.101 44 A CA 0.195 52.355 52.037 0.205 0.000 0.621 44 A CB 0.882 19.996 19.000 0.189 0.000 1.350 44 A HN 2.186 nan 8.150 nan 0.000 0.496 45 S N -0.265 115.571 115.700 0.226 0.000 2.556 45 S HA 0.707 5.176 4.470 -0.002 0.000 0.271 45 S C -1.246 173.493 174.600 0.231 0.000 1.135 45 S CA -0.684 57.666 58.200 0.250 0.000 0.858 45 S CB 1.654 64.988 63.200 0.223 0.000 1.114 45 S HN 1.561 nan 8.310 nan 0.000 0.468 46 L N 3.803 125.177 121.223 0.252 0.000 2.264 46 L HA 0.527 4.866 4.340 -0.002 0.000 0.289 46 L C 0.289 177.252 176.870 0.155 0.000 1.044 46 L CA -0.630 54.339 54.840 0.216 0.000 0.807 46 L CB 0.763 42.950 42.059 0.213 0.000 1.192 46 L HN 1.039 nan 8.230 nan 0.000 0.425 47 I N 1.078 121.739 120.570 0.152 0.000 4.288 47 I HA 0.288 4.457 4.170 -0.002 0.000 0.331 47 I C 0.467 176.646 176.117 0.103 0.000 1.322 47 I CA -0.067 61.283 61.300 0.082 0.000 1.149 47 I CB 0.984 39.035 38.000 0.086 0.000 1.112 47 I HN 0.515 nan 8.210 nan 0.000 0.403 48 S N 1.165 116.992 115.700 0.211 0.000 2.688 48 S HA 0.253 4.721 4.470 -0.002 0.000 0.275 48 S C -0.508 174.330 174.600 0.396 0.000 1.175 48 S CA 0.151 58.525 58.200 0.290 0.000 0.818 48 S CB 1.365 64.774 63.200 0.349 0.000 1.157 48 S HN 0.385 nan 8.310 nan 0.000 0.482 49 D N 0.419 121.061 120.400 0.405 0.000 2.347 49 D HA 0.125 4.763 4.640 -0.002 0.000 0.215 49 D C 1.209 177.605 176.300 0.160 0.000 0.976 49 D CA 0.581 54.753 54.000 0.287 0.000 0.884 49 D CB 0.083 40.885 40.800 0.003 0.000 0.915 49 D HN 0.331 nan 8.370 nan 0.000 0.526 50 R N -1.541 119.058 120.500 0.165 0.000 2.521 50 R HA 0.182 4.521 4.340 -0.002 0.000 0.289 50 R C -0.699 175.482 176.300 -0.198 0.000 0.936 50 R CA -0.184 55.891 56.100 -0.041 0.000 1.089 50 R CB 0.534 30.753 30.300 -0.134 0.000 1.348 50 R HN 0.138 nan 8.270 nan 0.000 0.536 51 W N 0.715 122.079 121.300 0.107 0.000 2.656 51 W HA 0.476 5.134 4.660 -0.002 0.000 0.327 51 W C -0.392 176.197 176.519 0.116 0.000 1.041 51 W CA -0.619 56.787 57.345 0.102 0.000 1.229 51 W CB 1.650 31.149 29.460 0.065 0.000 1.397 51 W HN -0.390 nan 8.180 nan 0.000 0.479 52 V N 4.817 124.942 119.914 0.351 0.000 2.555 52 V HA 0.448 4.567 4.120 -0.002 0.000 0.302 52 V C -0.752 175.517 176.094 0.291 0.000 1.038 52 V CA -1.072 61.392 62.300 0.273 0.000 0.887 52 V CB 1.552 33.497 31.823 0.204 0.000 0.991 52 V HN 0.362 nan 8.190 nan 0.000 0.434 53 L N 4.296 125.668 121.223 0.249 0.000 2.325 53 L HA 0.895 5.234 4.340 -0.002 0.000 0.278 53 L C -0.042 176.953 176.870 0.208 0.000 1.023 53 L CA 0.932 55.915 54.840 0.240 0.000 0.811 53 L CB 1.891 44.077 42.059 0.212 0.000 1.249 53 L HN 0.875 nan 8.230 nan 0.000 0.431 54 T N 2.584 117.255 114.554 0.194 0.000 2.648 54 T HA 0.783 5.132 4.350 -0.002 0.000 0.304 54 T C -1.506 173.252 174.700 0.097 0.000 1.312 54 T CA -0.024 62.160 62.100 0.139 0.000 1.023 54 T CB 0.951 69.884 68.868 0.108 0.000 1.612 54 T HN 0.885 nan 8.240 nan 0.000 0.487 55 A N 0.578 123.407 122.820 0.016 0.000 2.310 55 A HA 0.746 5.065 4.320 -0.002 0.000 0.299 55 A C 1.462 178.946 177.584 -0.166 0.000 1.147 55 A CA 0.281 52.291 52.037 -0.045 0.000 0.818 55 A CB 0.403 19.360 19.000 -0.071 0.000 1.096 55 A HN 1.221 nan 8.150 nan 0.000 0.495 56 A N 1.278 123.946 122.820 -0.253 0.000 1.933 56 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 56 A C 1.801 179.163 177.584 -0.369 0.000 1.175 56 A CA 1.787 53.532 52.037 -0.487 0.000 0.628 56 A CB -1.036 17.226 19.000 -1.229 0.000 0.814 56 A HN 1.116 nan 8.150 nan 0.000 0.444 57 H N -1.621 117.328 119.070 -0.202 0.000 2.543 57 H HA -0.072 4.483 4.556 -0.002 0.000 0.286 57 H C 1.691 177.041 175.328 0.037 0.000 1.037 57 H CA 1.354 57.443 56.048 0.068 0.000 1.250 57 H CB -0.721 29.151 29.762 0.183 0.000 1.373 57 H HN 0.423 nan 8.280 nan 0.000 0.580 58 c N 0.982 119.322 118.600 -0.433 0.000 2.464 58 c HA 0.238 4.807 4.570 -0.002 0.000 0.278 58 c C 1.480 175.506 174.090 -0.107 0.000 1.375 58 c CA -0.205 55.956 56.329 -0.281 0.000 1.761 58 c CB -0.540 41.819 42.510 -0.250 0.000 1.944 58 c HN 0.337 nan 8.230 nan 0.000 0.509 59 L N 0.299 121.469 121.223 -0.088 0.000 2.332 59 L HA 0.431 4.770 4.340 -0.002 0.000 0.269 59 L C 0.663 177.511 176.870 -0.037 0.000 1.016 59 L CA -0.191 54.621 54.840 -0.047 0.000 0.809 59 L CB 1.100 43.141 42.059 -0.031 0.000 1.280 59 L HN 0.107 nan 8.230 nan 0.000 0.447 60 T N -3.486 111.042 114.554 -0.043 0.000 2.902 60 T HA 0.229 4.578 4.350 -0.002 0.000 0.280 60 T C 0.765 175.438 174.700 -0.045 0.000 0.992 60 T CA -0.666 61.406 62.100 -0.047 0.000 1.015 60 T CB 1.471 70.312 68.868 -0.045 0.000 1.044 60 T HN 0.530 nan 8.240 nan 0.000 0.520 61 E N 0.764 120.931 120.200 -0.054 0.000 2.114 61 E HA -0.167 4.181 4.350 -0.002 0.000 0.199 61 E C 1.971 178.550 176.600 -0.034 0.000 1.008 61 E CA 1.547 57.918 56.400 -0.049 0.000 0.810 61 E CB -0.270 29.391 29.700 -0.066 0.000 0.739 61 E HN 0.568 nan 8.360 nan 0.000 0.456 62 N N 0.699 119.378 118.700 -0.034 0.000 2.459 62 N HA -0.096 4.643 4.740 -0.002 0.000 0.181 62 N C 0.631 176.127 175.510 -0.023 0.000 1.046 62 N CA 0.781 53.815 53.050 -0.026 0.000 0.904 62 N CB 0.009 38.480 38.487 -0.027 0.000 0.964 62 N HN 0.210 nan 8.380 nan 0.000 0.444 63 D N 0.664 121.048 120.400 -0.028 0.000 2.269 63 D HA 0.040 4.679 4.640 -0.002 0.000 0.208 63 D C 0.824 177.109 176.300 -0.025 0.000 0.963 63 D CA 0.578 54.558 54.000 -0.032 0.000 0.864 63 D CB 0.469 41.245 40.800 -0.040 0.000 0.936 63 D HN 0.258 nan 8.370 nan 0.000 0.505 64 L N -0.210 121.006 121.223 -0.011 0.000 2.286 64 L HA 0.564 4.903 4.340 -0.002 0.000 0.265 64 L C -0.230 176.665 176.870 0.041 0.000 1.012 64 L CA -0.874 53.974 54.840 0.013 0.000 0.818 64 L CB 1.950 44.017 42.059 0.012 0.000 1.337 64 L HN -0.276 nan 8.230 nan 0.000 0.438 65 L N 0.446 121.722 121.223 0.088 0.000 2.415 65 L HA 0.631 4.970 4.340 -0.002 0.000 0.256 65 L C -1.275 175.664 176.870 0.116 0.000 1.010 65 L CA -0.850 54.048 54.840 0.096 0.000 0.826 65 L CB 2.859 44.992 42.059 0.123 0.000 1.405 65 L HN 0.195 nan 8.230 nan 0.000 0.410 66 V N 2.035 121.997 119.914 0.081 0.000 2.487 66 V HA 0.485 4.603 4.120 -0.002 0.000 0.298 66 V C -0.569 175.558 176.094 0.056 0.000 1.028 66 V CA -0.475 61.877 62.300 0.087 0.000 0.860 66 V CB 2.023 33.899 31.823 0.087 0.000 0.991 66 V HN 0.630 nan 8.190 nan 0.000 0.427 67 R N 5.965 126.487 120.500 0.037 0.000 2.265 67 R HA 0.653 4.992 4.340 -0.002 0.000 0.328 67 R C -1.003 175.327 176.300 0.050 0.000 0.969 67 R CA -0.362 55.729 56.100 -0.014 0.000 0.832 67 R CB 1.534 31.739 30.300 -0.158 0.000 1.139 67 R HN 0.577 nan 8.270 nan 0.000 0.457 68 I N 0.666 121.281 120.570 0.075 0.000 2.525 68 I HA 0.379 4.547 4.170 -0.002 0.000 0.301 68 I C 1.118 177.303 176.117 0.112 0.000 0.992 68 I CA -0.422 60.952 61.300 0.123 0.000 1.162 68 I CB 1.991 40.075 38.000 0.140 0.000 1.332 68 I HN 0.867 nan 8.210 nan 0.000 0.458 69 G N 3.195 112.081 108.800 0.144 0.000 2.143 69 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 69 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 69 G C 0.159 175.122 174.900 0.105 0.000 0.991 69 G CA -0.192 44.989 45.100 0.135 0.000 0.689 69 G HN 0.602 nan 8.290 nan 0.000 0.522 70 K N -1.452 119.048 120.400 0.168 0.000 2.107 70 K HA 0.584 4.903 4.320 -0.002 0.000 0.251 70 K C 0.798 177.630 176.600 0.386 0.000 1.012 70 K CA -0.118 56.276 56.287 0.178 0.000 0.920 70 K CB 0.995 33.514 32.500 0.032 0.000 1.033 70 K HN 0.346 nan 8.250 nan 0.000 0.478 71 H N -0.884 118.322 119.070 0.227 0.000 2.006 71 H HA 0.123 4.678 4.556 -0.002 0.000 0.189 71 H C 0.058 175.597 175.328 0.352 0.000 0.887 71 H CA 0.147 56.344 56.048 0.248 0.000 0.958 71 H CB 0.389 30.189 29.762 0.063 0.000 1.163 71 H HN 0.445 nan 8.280 nan 0.000 0.364 72 S N 0.809 116.614 115.700 0.175 0.000 2.576 72 S HA 0.139 4.608 4.470 -0.002 0.000 0.276 72 S C 1.412 175.997 174.600 -0.025 0.000 1.339 72 S CA -0.313 57.931 58.200 0.073 0.000 1.039 72 S CB 0.946 64.172 63.200 0.043 0.000 0.902 72 S HN 0.527 nan 8.310 nan 0.000 0.516 73 R N 1.506 121.974 120.500 -0.052 0.000 2.056 73 R HA -0.066 4.273 4.340 -0.002 0.000 0.227 73 R C 2.172 178.302 176.300 -0.283 0.000 1.149 73 R CA 2.183 58.074 56.100 -0.349 0.000 0.937 73 R CB -1.059 29.200 30.300 -0.068 0.000 0.835 73 R HN 0.876 nan 8.270 nan 0.000 0.430 74 T N -0.921 113.563 114.554 -0.116 0.000 3.009 74 T HA 0.146 4.495 4.350 -0.002 0.000 0.258 74 T C 1.008 175.672 174.700 -0.060 0.000 1.063 74 T CA -0.166 61.889 62.100 -0.075 0.000 1.139 74 T CB -0.075 68.781 68.868 -0.020 0.000 0.890 74 T HN 0.077 nan 8.240 nan 0.000 0.471 75 R N 1.465 121.942 120.500 -0.038 0.000 2.585 75 R HA 0.178 4.517 4.340 -0.002 0.000 0.275 75 R C -0.090 176.217 176.300 0.012 0.000 1.018 75 R CA -0.180 55.916 56.100 -0.006 0.000 1.072 75 R CB 0.158 30.455 30.300 -0.005 0.000 0.953 75 R HN 0.402 nan 8.270 nan 0.000 0.419 76 Y N 1.093 121.325 120.300 -0.113 0.000 2.378 76 Y HA 0.350 4.899 4.550 -0.002 0.000 0.351 76 Y C 0.629 176.465 175.900 -0.107 0.000 1.351 76 Y CA -0.116 57.903 58.100 -0.134 0.000 1.616 76 Y CB 0.857 39.247 38.460 -0.117 0.000 1.622 76 Y HN 0.623 nan 8.280 nan 0.000 0.568 77 A N 0.053 122.294 122.820 -0.966 0.000 2.270 77 A HA -0.016 4.303 4.320 -0.002 0.000 0.166 77 A C 1.092 178.440 177.584 -0.394 0.000 2.220 77 A CA 0.494 51.982 52.037 -0.916 0.000 1.443 77 A CB -1.117 17.386 19.000 -0.828 0.000 1.368 77 A HN 0.697 nan 8.150 nan 0.000 0.346 78 N N 0.462 118.980 118.700 -0.303 0.000 2.173 78 N HA 0.052 4.791 4.740 -0.002 0.000 0.184 78 N C 1.235 176.650 175.510 -0.157 0.000 1.025 78 N CA 1.894 54.834 53.050 -0.185 0.000 0.852 78 N CB -0.135 38.259 38.487 -0.155 0.000 0.998 78 N HN 0.373 nan 8.380 nan 0.000 0.427 79 I N 0.260 120.698 120.570 -0.220 0.000 2.927 79 I HA 0.045 4.214 4.170 -0.002 0.000 0.268 79 I C 0.899 176.935 176.117 -0.135 0.000 1.153 79 I CA -0.112 61.049 61.300 -0.231 0.000 1.459 79 I CB -0.340 37.322 38.000 -0.563 0.000 1.149 79 I HN 0.268 nan 8.210 nan 0.000 0.443 80 E N 2.024 122.128 120.200 -0.160 0.000 2.390 80 E HA 0.127 4.476 4.350 -0.002 0.000 0.261 80 E C -0.531 176.046 176.600 -0.037 0.000 1.076 80 E CA -0.186 56.163 56.400 -0.085 0.000 0.905 80 E CB 0.694 30.327 29.700 -0.111 0.000 0.984 80 E HN -0.144 nan 8.360 nan 0.000 0.427 81 K N 3.353 123.764 120.400 0.018 0.000 2.397 81 K HA 0.447 4.766 4.320 -0.002 0.000 0.253 81 K C -1.015 175.612 176.600 0.045 0.000 0.932 81 K CA -0.438 55.872 56.287 0.040 0.000 0.795 81 K CB 1.512 34.050 32.500 0.063 0.000 1.159 81 K HN 0.443 nan 8.250 nan 0.000 0.424 82 I N 2.213 122.812 120.570 0.049 0.000 2.321 82 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 82 I C -0.378 175.757 176.117 0.031 0.000 0.998 82 I CA -0.350 60.970 61.300 0.033 0.000 1.227 82 I CB 1.717 39.736 38.000 0.031 0.000 1.368 82 I HN 0.421 nan 8.210 nan 0.000 0.466 83 S N 6.817 122.536 115.700 0.031 0.000 2.566 83 S HA 0.644 5.113 4.470 -0.002 0.000 0.298 83 S C -0.364 174.248 174.600 0.020 0.000 1.083 83 S CA -0.806 57.410 58.200 0.026 0.000 0.978 83 S CB 2.082 65.302 63.200 0.034 0.000 1.073 83 S HN 0.448 nan 8.310 nan 0.000 0.491 84 M N 2.171 121.773 119.600 0.005 0.000 2.409 84 M HA 0.465 4.944 4.480 -0.002 0.000 0.329 84 M C -1.017 175.273 176.300 -0.017 0.000 1.180 84 M CA -0.576 54.723 55.300 -0.002 0.000 1.053 84 M CB 0.819 33.414 32.600 -0.010 0.000 1.586 84 M HN 0.374 nan 8.290 nan 0.000 0.461 85 L N 1.487 122.697 121.223 -0.021 0.000 2.276 85 L HA 0.215 4.554 4.340 -0.002 0.000 0.286 85 L C 1.177 178.008 176.870 -0.064 0.000 1.061 85 L CA -0.039 54.777 54.840 -0.040 0.000 0.807 85 L CB 0.935 42.977 42.059 -0.028 0.000 1.177 85 L HN 0.843 nan 8.230 nan 0.000 0.429 86 E N 2.516 122.661 120.200 -0.091 0.000 2.086 86 E HA -0.052 4.297 4.350 -0.002 0.000 0.190 86 E C 0.110 176.638 176.600 -0.120 0.000 0.975 86 E CA 0.742 57.084 56.400 -0.097 0.000 0.813 86 E CB 0.607 30.241 29.700 -0.110 0.000 0.768 86 E HN 0.429 nan 8.360 nan 0.000 0.457 87 K N 0.032 120.341 120.400 -0.152 0.000 2.572 87 K HA 0.355 4.674 4.320 -0.002 0.000 0.263 87 K C -1.850 174.571 176.600 -0.299 0.000 0.932 87 K CA -0.341 55.788 56.287 -0.264 0.000 0.838 87 K CB 1.211 33.503 32.500 -0.346 0.000 1.366 87 K HN -0.007 nan 8.250 nan 0.000 0.425 88 I N 4.117 124.471 120.570 -0.359 0.000 2.437 88 I HA 0.403 4.571 4.170 -0.002 0.000 0.298 88 I C -0.843 175.056 176.117 -0.364 0.000 0.984 88 I CA -0.947 60.236 61.300 -0.194 0.000 1.214 88 I CB 1.088 39.039 38.000 -0.081 0.000 1.365 88 I HN 0.543 nan 8.210 nan 0.000 0.469 89 Y N 6.083 126.510 120.300 0.212 0.000 2.332 89 Y HA 0.537 5.086 4.550 -0.002 0.000 0.326 89 Y C -0.229 175.943 175.900 0.453 0.000 0.978 89 Y CA -0.533 57.758 58.100 0.318 0.000 1.205 89 Y CB 1.345 40.016 38.460 0.351 0.000 1.131 89 Y HN 0.296 nan 8.280 nan 0.000 0.462 90 I N 3.227 124.075 120.570 0.463 0.000 2.412 90 I HA 0.197 4.365 4.170 -0.002 0.000 0.296 90 I C 0.190 176.425 176.117 0.197 0.000 0.987 90 I CA -1.018 60.452 61.300 0.284 0.000 1.180 90 I CB 1.074 39.174 38.000 0.165 0.000 1.340 90 I HN 0.607 nan 8.210 nan 0.000 0.455 91 H N 8.592 127.420 119.070 -0.403 0.000 3.125 91 H HA 0.012 4.567 4.556 -0.002 0.000 0.310 91 H C -1.563 173.643 175.328 -0.204 0.000 0.980 91 H CA -0.853 54.681 56.048 -0.856 0.000 1.422 91 H CB 1.234 30.397 29.762 -0.998 0.000 1.432 91 H HN 0.388 nan 8.280 nan 0.000 0.577 92 P HA -0.145 nan 4.420 nan 0.000 0.219 92 P C 0.542 177.943 177.300 0.169 0.000 1.146 92 P CA 1.273 64.415 63.100 0.071 0.000 0.808 92 P CB 0.303 32.023 31.700 0.033 0.000 0.779 93 R N -1.173 119.537 120.500 0.349 0.000 2.609 93 R HA 0.122 4.461 4.340 -0.002 0.000 0.326 93 R C 0.091 176.471 176.300 0.132 0.000 1.090 93 R CA -0.729 55.498 56.100 0.212 0.000 1.072 93 R CB -0.406 29.996 30.300 0.171 0.000 1.330 93 R HN 0.176 nan 8.270 nan 0.000 0.572 94 Y N 2.019 122.354 120.300 0.059 0.000 2.650 94 Y HA -0.004 4.545 4.550 -0.002 0.000 0.342 94 Y C -0.024 175.897 175.900 0.034 0.000 1.110 94 Y CA -0.585 57.523 58.100 0.013 0.000 1.438 94 Y CB -0.132 38.382 38.460 0.089 0.000 1.181 94 Y HN 0.007 nan 8.280 nan 0.000 0.526 95 N N 8.230 126.786 118.700 -0.239 0.000 2.663 95 N HA 0.036 4.775 4.740 -0.002 0.000 0.250 95 N C -0.070 175.090 175.510 -0.583 0.000 1.129 95 N CA -0.574 52.214 53.050 -0.436 0.000 0.995 95 N CB 0.084 38.411 38.487 -0.267 0.000 1.324 95 N HN 0.822 nan 8.380 nan 0.000 0.512 96 W N 4.347 125.139 121.300 -0.847 0.000 2.564 96 W HA 0.173 4.831 4.660 -0.003 0.000 0.447 96 W C 0.726 177.049 176.519 -0.328 0.000 0.701 96 W CA -0.632 56.319 57.345 -0.656 0.000 2.223 96 W CB -0.829 28.217 29.460 -0.691 0.000 0.990 96 W HN 0.579 nan 8.180 nan 0.000 0.698 97 E N 3.124 123.113 120.200 -0.352 0.000 2.654 97 E HA -0.383 3.966 4.350 -0.002 0.000 0.247 97 E C 1.083 177.498 176.600 -0.307 0.000 0.985 97 E CA 3.306 59.536 56.400 -0.283 0.000 1.260 97 E CB -0.474 29.069 29.700 -0.262 0.000 1.214 97 E HN 0.466 nan 8.360 nan 0.000 0.499 98 N N -0.437 118.067 118.700 -0.326 0.000 2.238 98 N HA 0.089 4.828 4.740 -0.002 0.000 0.235 98 N C 0.181 175.445 175.510 -0.411 0.000 1.209 98 N CA 0.261 53.038 53.050 -0.455 0.000 0.879 98 N CB 0.063 38.321 38.487 -0.380 0.000 1.136 98 N HN 0.428 nan 8.380 nan 0.000 0.517 99 L N -0.229 120.859 121.223 -0.225 0.000 3.717 99 L HA -0.231 4.108 4.340 -0.002 0.000 0.411 99 L C -0.559 176.385 176.870 0.124 0.000 1.233 99 L CA 0.517 55.372 54.840 0.025 0.000 0.917 99 L CB -1.853 40.226 42.059 0.033 0.000 1.902 99 L HN 0.236 nan 8.230 nan 0.000 0.894 100 D N 1.504 121.916 120.400 0.020 0.000 2.414 100 D HA 0.217 4.856 4.640 -0.002 0.000 0.242 100 D C 0.976 177.312 176.300 0.061 0.000 1.129 100 D CA 0.330 54.350 54.000 0.034 0.000 0.885 100 D CB 0.481 41.255 40.800 -0.042 0.000 1.198 100 D HN 0.225 nan 8.370 nan 0.000 0.437 101 R N 1.536 122.033 120.500 -0.006 0.000 3.422 101 R HA -0.213 4.125 4.340 -0.002 0.000 0.267 101 R C -0.729 175.547 176.300 -0.040 0.000 1.074 101 R CA 0.483 56.484 56.100 -0.166 0.000 0.718 101 R CB -1.893 28.096 30.300 -0.518 0.000 1.157 101 R HN 0.457 nan 8.270 nan 0.000 0.440 102 D N 1.452 121.907 120.400 0.091 0.000 2.489 102 D HA 0.305 4.944 4.640 -0.002 0.000 0.237 102 D C -0.083 176.204 176.300 -0.021 0.000 1.212 102 D CA 0.306 54.341 54.000 0.060 0.000 1.058 102 D CB 0.078 41.023 40.800 0.243 0.000 1.098 102 D HN 0.404 nan 8.370 nan 0.000 0.509 103 I N 1.032 121.524 120.570 -0.130 0.000 2.827 103 I HA 0.672 4.841 4.170 -0.002 0.000 0.298 103 I C -1.798 174.319 176.117 0.000 0.000 1.235 103 I CA -0.624 60.671 61.300 -0.008 0.000 1.021 103 I CB 1.754 39.801 38.000 0.078 0.000 1.259 103 I HN 0.288 nan 8.210 nan 0.000 0.427 104 A N 6.887 129.825 122.820 0.196 0.000 2.606 104 A HA 0.842 5.161 4.320 -0.002 0.000 0.293 104 A C -2.164 175.690 177.584 0.450 0.000 1.082 104 A CA -0.537 51.705 52.037 0.341 0.000 0.685 104 A CB 1.828 20.919 19.000 0.153 0.000 1.284 104 A HN 0.628 nan 8.150 nan 0.000 0.408 105 L N 0.672 122.230 121.223 0.559 0.000 2.354 105 L HA 0.750 5.089 4.340 -0.002 0.000 0.264 105 L C -0.722 176.473 176.870 0.541 0.000 1.008 105 L CA -0.462 54.694 54.840 0.526 0.000 0.819 105 L CB 2.266 44.614 42.059 0.481 0.000 1.339 105 L HN 0.797 nan 8.230 nan 0.000 0.420 106 M N 2.781 122.650 119.600 0.447 0.000 2.267 106 M HA 0.401 4.879 4.480 -0.002 0.000 0.289 106 M C -0.918 175.411 176.300 0.047 0.000 1.043 106 M CA -0.472 54.974 55.300 0.242 0.000 0.928 106 M CB 2.477 35.163 32.600 0.143 0.000 1.613 106 M HN 0.327 nan 8.290 nan 0.000 0.450 107 K N 3.835 124.103 120.400 -0.220 0.000 2.201 107 K HA 0.593 4.911 4.320 -0.002 0.000 0.278 107 K C -1.099 175.307 176.600 -0.324 0.000 1.027 107 K CA -0.459 55.419 56.287 -0.681 0.000 0.909 107 K CB 0.930 32.898 32.500 -0.887 0.000 1.062 107 K HN 0.730 nan 8.250 nan 0.000 0.465 108 L N 4.682 125.737 121.223 -0.280 0.000 2.417 108 L HA 0.136 4.475 4.340 -0.002 0.000 0.268 108 L C 1.547 178.337 176.870 -0.132 0.000 1.158 108 L CA -0.248 54.510 54.840 -0.136 0.000 0.819 108 L CB 0.705 42.721 42.059 -0.072 0.000 1.112 108 L HN 0.734 nan 8.230 nan 0.000 0.458 109 K N 1.464 121.815 120.400 -0.081 0.000 2.152 109 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 109 K C -0.055 176.511 176.600 -0.056 0.000 1.048 109 K CA 1.363 57.611 56.287 -0.065 0.000 0.933 109 K CB 0.081 32.555 32.500 -0.042 0.000 0.721 109 K HN 0.563 nan 8.250 nan 0.000 0.447 110 K N 0.318 120.689 120.400 -0.049 0.000 2.543 110 K HA 0.292 4.611 4.320 -0.002 0.000 0.255 110 K C -3.060 173.519 176.600 -0.035 0.000 0.934 110 K CA -1.911 54.353 56.287 -0.039 0.000 0.810 110 K CB 1.808 34.292 32.500 -0.026 0.000 1.315 110 K HN -0.265 nan 8.250 nan 0.000 0.433 111 P HA -0.114 nan 4.420 nan 0.000 0.264 111 P C -0.113 177.166 177.300 -0.036 0.000 1.179 111 P CA -0.325 62.753 63.100 -0.038 0.000 0.763 111 P CB 0.906 32.570 31.700 -0.061 0.000 0.806 112 V N 2.809 122.720 119.914 -0.005 0.000 2.743 112 V HA 0.501 4.620 4.120 -0.002 0.000 0.301 112 V C 0.100 176.154 176.094 -0.067 0.000 1.057 112 V CA -0.569 61.745 62.300 0.024 0.000 1.006 112 V CB 1.154 33.051 31.823 0.123 0.000 1.024 112 V HN 0.774 nan 8.190 nan 0.000 0.473 113 A N 6.144 128.944 122.820 -0.033 0.000 2.276 113 A HA 0.659 4.978 4.320 -0.002 0.000 0.300 113 A C -0.472 177.163 177.584 0.085 0.000 1.235 113 A CA -0.435 51.547 52.037 -0.092 0.000 0.867 113 A CB -0.122 18.857 19.000 -0.036 0.000 1.137 113 A HN 0.643 nan 8.150 nan 0.000 0.527 114 F N 1.958 121.958 119.950 0.083 0.000 2.506 114 F HA 0.420 4.946 4.527 -0.002 0.000 0.351 114 F C 1.373 177.226 175.800 0.088 0.000 1.136 114 F CA 0.220 58.287 58.000 0.112 0.000 1.298 114 F CB 0.487 39.587 39.000 0.165 0.000 1.145 114 F HN 0.738 nan 8.300 nan 0.000 0.593 115 S N -0.236 115.635 115.700 0.285 0.000 2.973 115 S HA 0.376 4.845 4.470 -0.002 0.000 0.317 115 S C -0.055 174.546 174.600 0.001 0.000 1.196 115 S CA -0.724 57.556 58.200 0.133 0.000 0.894 115 S CB 1.220 64.512 63.200 0.154 0.000 1.292 115 S HN 0.391 nan 8.310 nan 0.000 0.614 116 D N -0.070 120.217 120.400 -0.188 0.000 2.349 116 D HA 0.185 4.824 4.640 -0.002 0.000 0.224 116 D C 0.002 175.911 176.300 -0.651 0.000 1.029 116 D CA 0.813 54.538 54.000 -0.459 0.000 0.879 116 D CB -0.166 40.251 40.800 -0.638 0.000 0.906 116 D HN 0.531 nan 8.370 nan 0.000 0.528 117 Y N -0.688 119.597 120.300 -0.025 0.000 2.499 117 Y HA 0.366 4.915 4.550 -0.002 0.000 0.253 117 Y C 0.670 176.559 175.900 -0.018 0.000 1.105 117 Y CA -0.283 57.791 58.100 -0.044 0.000 1.240 117 Y CB 1.270 39.715 38.460 -0.025 0.000 1.289 117 Y HN -0.195 nan 8.280 nan 0.000 0.534 118 I N 0.884 121.547 120.570 0.155 0.000 2.563 118 I HA 0.249 4.418 4.170 -0.002 0.000 0.276 118 I C -1.206 174.999 176.117 0.146 0.000 1.074 118 I CA -0.367 61.036 61.300 0.170 0.000 1.124 118 I CB 0.862 39.013 38.000 0.251 0.000 1.225 118 I HN 0.032 nan 8.210 nan 0.000 0.482 119 H N 6.995 125.999 119.070 -0.109 0.000 2.717 119 H HA 0.547 5.102 4.556 -0.002 0.000 0.366 119 H C -2.822 172.454 175.328 -0.086 0.000 1.132 119 H CA -1.763 54.130 56.048 -0.258 0.000 1.180 119 H CB 2.942 32.621 29.762 -0.139 0.000 1.678 119 H HN 0.150 nan 8.280 nan 0.000 0.537 120 P HA 0.101 nan 4.420 nan 0.000 0.279 120 P C -0.590 176.626 177.300 -0.140 0.000 1.239 120 P CA -0.304 62.622 63.100 -0.289 0.000 0.789 120 P CB 1.950 33.395 31.700 -0.424 0.000 0.933 121 V N 3.591 123.420 119.914 -0.141 0.000 2.863 121 V HA 0.254 4.373 4.120 -0.002 0.000 0.307 121 V C 0.051 175.924 176.094 -0.368 0.000 1.061 121 V CA -0.372 61.593 62.300 -0.558 0.000 1.024 121 V CB 1.208 32.304 31.823 -1.212 0.000 1.049 121 V HN 0.706 nan 8.190 nan 0.000 0.471 122 C N 4.899 123.935 119.300 -0.439 0.000 2.443 122 C HA 0.493 4.952 4.460 -0.002 0.000 0.369 122 C C 0.186 175.083 174.990 -0.155 0.000 1.241 122 C CA -0.871 57.936 59.018 -0.352 0.000 2.413 122 C CB 0.121 27.432 27.740 -0.715 0.000 2.451 122 C HN 0.724 nan 8.230 nan 0.000 0.595 123 L N 3.837 125.065 121.223 0.009 0.000 2.309 123 L HA 0.406 4.745 4.340 -0.002 0.000 0.282 123 L C -1.865 175.199 176.870 0.324 0.000 1.036 123 L CA -1.377 53.551 54.840 0.147 0.000 0.806 123 L CB 1.432 43.558 42.059 0.113 0.000 1.220 123 L HN 0.466 nan 8.230 nan 0.000 0.429 124 P HA 0.082 nan 4.420 nan 0.000 0.271 124 P C -1.548 175.894 177.300 0.237 0.000 1.216 124 P CA -0.314 62.944 63.100 0.263 0.000 0.776 124 P CB 0.916 32.704 31.700 0.148 0.000 0.881 125 D N 0.980 121.398 120.400 0.030 0.000 2.442 125 D HA 0.281 4.920 4.640 -0.002 0.000 0.254 125 D C 1.355 177.473 176.300 -0.304 0.000 1.069 125 D CA -0.980 53.051 54.000 0.052 0.000 1.017 125 D CB 0.813 41.639 40.800 0.043 0.000 1.172 125 D HN 0.161 nan 8.370 nan 0.000 0.561 126 R N -0.345 120.029 120.500 -0.210 0.000 2.115 126 R HA -0.233 4.106 4.340 -0.002 0.000 0.239 126 R C 1.861 177.911 176.300 -0.417 0.000 1.133 126 R CA 2.009 57.837 56.100 -0.454 0.000 0.935 126 R CB -0.219 30.062 30.300 -0.032 0.000 0.853 126 R HN 0.699 nan 8.270 nan 0.000 0.433 127 E N 0.137 120.191 120.200 -0.244 0.000 2.058 127 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 127 E C -0.238 176.192 176.600 -0.283 0.000 0.997 127 E CA 1.368 57.639 56.400 -0.215 0.000 0.801 127 E CB -0.187 29.425 29.700 -0.146 0.000 0.746 127 E HN 0.284 nan 8.360 nan 0.000 0.450 128 T N 3.375 117.714 114.554 -0.358 0.000 2.793 128 T HA 0.077 4.426 4.350 -0.002 0.000 0.289 128 T C 0.821 175.277 174.700 -0.406 0.000 0.956 128 T CA 0.258 62.089 62.100 -0.448 0.000 1.177 128 T CB 0.785 69.218 68.868 -0.725 0.000 0.897 128 T HN 0.233 nan 8.240 nan 0.000 0.533 129 L N 1.454 122.605 121.223 -0.120 0.000 2.198 129 L HA -0.151 4.187 4.340 -0.002 0.000 0.476 129 L C 0.868 177.652 176.870 -0.143 0.000 0.710 129 L CA 0.989 55.817 54.840 -0.020 0.000 3.209 129 L CB -1.637 40.378 42.059 -0.074 0.000 0.666 129 L HN 0.603 nan 8.230 nan 0.000 0.766 130 L N 2.596 123.657 121.223 -0.271 0.000 2.450 130 L HA 0.049 4.388 4.340 -0.002 0.000 0.256 130 L C 0.537 177.169 176.870 -0.397 0.000 1.374 130 L CA 0.737 55.346 54.840 -0.385 0.000 1.210 130 L CB -0.341 41.470 42.059 -0.414 0.000 1.394 130 L HN 0.312 nan 8.230 nan 0.000 0.438 131 Q N 1.378 120.887 119.800 -0.486 0.000 2.305 131 Q HA 0.525 4.863 4.340 -0.002 0.000 0.271 131 Q C -0.295 175.436 176.000 -0.449 0.000 1.046 131 Q CA -0.826 54.640 55.803 -0.562 0.000 0.798 131 Q CB 2.593 30.790 28.738 -0.901 0.000 1.286 131 Q HN 0.508 nan 8.270 nan 0.000 0.435 132 A N 0.986 123.634 122.820 -0.287 0.000 2.603 132 A HA 0.329 4.648 4.320 -0.002 0.000 0.235 132 A C 1.291 178.828 177.584 -0.079 0.000 1.035 132 A CA 1.501 53.438 52.037 -0.166 0.000 0.755 132 A CB -0.572 18.349 19.000 -0.132 0.000 0.954 132 A HN 1.152 nan 8.150 nan 0.000 0.511 133 G N 0.551 109.359 108.800 0.014 0.000 2.317 133 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.227 133 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.227 133 G C 0.132 175.182 174.900 0.250 0.000 1.042 133 G CA 0.385 45.559 45.100 0.124 0.000 0.623 133 G HN 0.864 nan 8.290 nan 0.000 0.509 134 Y N 2.113 122.375 120.300 -0.064 0.000 2.359 134 Y HA 0.563 5.112 4.550 -0.002 0.000 0.330 134 Y C 1.139 177.017 175.900 -0.038 0.000 1.143 134 Y CA -0.652 57.412 58.100 -0.060 0.000 1.318 134 Y CB 0.677 39.084 38.460 -0.088 0.000 1.234 134 Y HN 0.136 nan 8.280 nan 0.000 0.522 135 K N 1.703 122.145 120.400 0.071 0.000 2.138 135 K HA 0.662 4.981 4.320 -0.002 0.000 0.263 135 K C 0.268 176.859 176.600 -0.015 0.000 0.965 135 K CA -0.610 55.695 56.287 0.030 0.000 0.868 135 K CB 1.563 34.060 32.500 -0.005 0.000 1.083 135 K HN 0.858 nan 8.250 nan 0.000 0.443 136 G N 1.088 109.811 108.800 -0.129 0.000 2.735 136 G HA2 0.521 4.480 3.960 -0.002 0.000 0.301 136 G HA3 0.521 4.480 3.960 -0.002 0.000 0.301 136 G C -1.338 173.164 174.900 -0.662 0.000 1.279 136 G CA -0.652 44.078 45.100 -0.616 0.000 1.019 136 G HN 0.523 nan 8.290 nan 0.000 0.497 137 R N -0.475 119.627 120.500 -0.664 0.000 2.534 137 R HA 0.625 4.964 4.340 -0.002 0.000 0.301 137 R C -1.564 174.529 176.300 -0.346 0.000 0.961 137 R CA -0.431 55.469 56.100 -0.333 0.000 0.871 137 R CB 2.040 32.303 30.300 -0.061 0.000 1.170 137 R HN 0.320 nan 8.270 nan 0.000 0.446 138 V N 3.119 122.930 119.914 -0.172 0.000 2.628 138 V HA 0.548 4.667 4.120 -0.002 0.000 0.306 138 V C -0.249 175.835 176.094 -0.017 0.000 1.045 138 V CA -0.619 61.671 62.300 -0.016 0.000 0.905 138 V CB 1.969 33.874 31.823 0.136 0.000 0.997 138 V HN 1.013 nan 8.190 nan 0.000 0.436 139 T N 0.305 114.853 114.554 -0.011 0.000 2.906 139 T HA 0.958 5.307 4.350 -0.002 0.000 0.295 139 T C -0.243 174.374 174.700 -0.138 0.000 1.061 139 T CA -0.336 61.696 62.100 -0.113 0.000 1.000 139 T CB 2.134 70.895 68.868 -0.179 0.000 1.103 139 T HN 1.489 nan 8.240 nan 0.000 0.486 140 G N -0.241 108.386 108.800 -0.289 0.000 2.338 140 G HA2 0.390 4.349 3.960 -0.002 0.000 0.295 140 G HA3 0.390 4.349 3.960 -0.002 0.000 0.295 140 G C -1.168 173.543 174.900 -0.315 0.000 1.461 140 G CA -0.859 44.082 45.100 -0.264 0.000 0.817 140 G HN 0.677 nan 8.290 nan 0.000 0.556 141 W N 1.182 122.508 121.300 0.043 0.000 3.223 141 W HA 0.363 5.022 4.660 -0.002 0.000 0.389 141 W C 1.193 177.737 176.519 0.043 0.000 1.118 141 W CA -0.145 57.217 57.345 0.029 0.000 1.902 141 W CB 0.737 30.216 29.460 0.031 0.000 1.094 141 W HN 0.831 nan 8.180 nan 0.000 0.666 142 G N 1.595 110.519 108.800 0.206 0.000 2.716 142 G HA2 -0.056 3.902 3.960 -0.002 0.000 0.251 142 G HA3 -0.056 3.902 3.960 -0.002 0.000 0.251 142 G C 0.486 175.460 174.900 0.123 0.000 1.224 142 G CA -0.417 44.778 45.100 0.158 0.000 0.891 142 G HN -0.052 nan 8.290 nan 0.000 0.561 143 N N -0.891 117.870 118.700 0.102 0.000 2.344 143 N HA -0.017 4.721 4.740 -0.002 0.000 0.236 143 N C 1.373 176.925 175.510 0.069 0.000 1.279 143 N CA -0.078 53.021 53.050 0.081 0.000 0.882 143 N CB 0.995 39.524 38.487 0.069 0.000 1.110 143 N HN 0.331 nan 8.380 nan 0.000 0.436 144 L N -0.162 121.096 121.223 0.059 0.000 2.509 144 L HA 0.077 4.416 4.340 -0.002 0.000 0.222 144 L C 0.484 177.382 176.870 0.046 0.000 1.123 144 L CA 0.668 55.538 54.840 0.049 0.000 0.856 144 L CB -0.171 41.914 42.059 0.043 0.000 0.985 144 L HN 0.565 nan 8.230 nan 0.000 0.456 145 K N -1.155 119.273 120.400 0.046 0.000 2.579 145 K HA 0.321 4.640 4.320 -0.002 0.000 0.284 145 K C -1.028 175.598 176.600 0.043 0.000 0.990 145 K CA -0.877 55.435 56.287 0.042 0.000 0.880 145 K CB 1.475 33.996 32.500 0.035 0.000 1.488 145 K HN -0.240 nan 8.250 nan 0.000 0.425 146 E N 0.772 120.996 120.200 0.040 0.000 2.452 146 E HA 0.030 4.378 4.350 -0.002 0.000 0.261 146 E C -0.866 175.756 176.600 0.036 0.000 0.987 146 E CA 0.742 57.166 56.400 0.040 0.000 0.926 146 E CB 0.834 30.556 29.700 0.036 0.000 0.934 146 E HN 0.505 nan 8.360 nan 0.000 0.452 151 Q N 2.216 122.052 119.800 0.060 0.000 2.278 151 Q HA 0.488 4.827 4.340 -0.002 0.000 0.257 151 Q C -2.319 173.730 176.000 0.082 0.000 0.928 151 Q CA -1.762 54.089 55.803 0.080 0.000 0.932 151 Q CB 2.306 31.089 28.738 0.075 0.000 1.221 151 Q HN 0.266 nan 8.270 nan 0.000 0.434 152 P HA 0.033 nan 4.420 nan 0.000 0.276 152 P C -0.111 177.255 177.300 0.110 0.000 1.252 152 P CA -0.336 62.819 63.100 0.092 0.000 0.802 152 P CB 1.267 33.019 31.700 0.087 0.000 1.035 153 S N -0.767 114.979 115.700 0.078 0.000 2.503 153 S HA 0.179 4.648 4.470 -0.002 0.000 0.217 153 S C 0.757 175.404 174.600 0.078 0.000 0.999 153 S CA 0.031 58.272 58.200 0.068 0.000 0.914 153 S CB -0.098 63.129 63.200 0.045 0.000 0.782 153 S HN 0.292 nan 8.310 nan 0.000 0.520 154 V N 1.356 121.305 119.914 0.058 0.000 3.078 154 V HA 0.460 4.579 4.120 -0.002 0.000 0.311 154 V C -0.648 175.389 176.094 -0.094 0.000 1.138 154 V CA -1.255 61.007 62.300 -0.062 0.000 1.007 154 V CB 2.028 33.697 31.823 -0.256 0.000 1.045 154 V HN 0.420 nan 8.190 nan 0.000 0.432 155 L N 3.496 124.543 121.223 -0.292 0.000 2.578 155 L HA 0.127 4.466 4.340 -0.002 0.000 0.279 155 L C 0.199 176.830 176.870 -0.399 0.000 1.227 155 L CA 1.026 55.452 54.840 -0.690 0.000 0.900 155 L CB 0.152 41.773 42.059 -0.730 0.000 1.144 155 L HN 0.631 nan 8.230 nan 0.000 0.496 156 Q N 3.468 123.052 119.800 -0.361 0.000 2.193 156 Q HA 0.651 4.989 4.340 -0.002 0.000 0.246 156 Q C -1.011 174.886 176.000 -0.172 0.000 0.959 156 Q CA -0.504 55.188 55.803 -0.185 0.000 0.904 156 Q CB 2.175 30.850 28.738 -0.104 0.000 1.238 156 Q HN 0.589 nan 8.270 nan 0.000 0.469 157 V N 0.322 120.178 119.914 -0.096 0.000 3.087 157 V HA 0.777 4.896 4.120 -0.002 0.000 0.306 157 V C -1.687 174.393 176.094 -0.025 0.000 1.187 157 V CA -0.635 61.620 62.300 -0.075 0.000 0.999 157 V CB 2.534 34.306 31.823 -0.083 0.000 1.049 157 V HN 0.503 nan 8.190 nan 0.000 0.431 158 V N 5.474 125.381 119.914 -0.012 0.000 2.950 158 V HA 0.597 4.716 4.120 -0.002 0.000 0.295 158 V C -1.548 174.550 176.094 0.008 0.000 1.297 158 V CA -0.687 61.628 62.300 0.026 0.000 0.962 158 V CB 2.657 34.516 31.823 0.059 0.000 1.081 158 V HN 0.983 nan 8.190 nan 0.000 0.432 159 N N 6.009 124.730 118.700 0.034 0.000 2.421 159 N HA 0.718 5.457 4.740 -0.002 0.000 0.285 159 N C -1.163 174.347 175.510 -0.000 0.000 1.027 159 N CA -0.207 52.841 53.050 -0.003 0.000 0.918 159 N CB 2.025 40.534 38.487 0.035 0.000 1.152 159 N HN 0.593 nan 8.380 nan 0.000 0.485 160 L N 2.448 123.625 121.223 -0.076 0.000 2.401 160 L HA 0.551 4.890 4.340 -0.002 0.000 0.266 160 L C -2.400 174.407 176.870 -0.107 0.000 0.991 160 L CA -1.970 52.777 54.840 -0.155 0.000 0.818 160 L CB 2.972 45.024 42.059 -0.012 0.000 1.321 160 L HN 0.249 nan 8.230 nan 0.000 0.413 161 P HA 0.246 nan 4.420 nan 0.000 0.280 161 P C -0.482 176.792 177.300 -0.044 0.000 1.244 161 P CA -0.229 62.806 63.100 -0.109 0.000 0.784 161 P CB 1.237 32.844 31.700 -0.155 0.000 0.913 162 I N 2.688 123.255 120.570 -0.006 0.000 2.588 162 I HA 0.057 4.226 4.170 -0.002 0.000 0.283 162 I C 0.618 176.659 176.117 -0.125 0.000 1.119 162 I CA -0.129 61.117 61.300 -0.090 0.000 1.419 162 I CB 0.654 38.539 38.000 -0.191 0.000 1.394 162 I HN 0.077 nan 8.210 nan 0.000 0.562 163 V N 5.919 125.728 119.914 -0.176 0.000 2.612 163 V HA 0.195 4.314 4.120 -0.002 0.000 0.301 163 V C 0.174 176.145 176.094 -0.206 0.000 1.046 163 V CA -0.928 61.227 62.300 -0.241 0.000 0.946 163 V CB 1.609 33.144 31.823 -0.480 0.000 1.003 163 V HN 0.707 nan 8.190 nan 0.000 0.459 164 E N 3.460 123.557 120.200 -0.172 0.000 2.392 164 E HA 0.090 4.438 4.350 -0.002 0.000 0.264 164 E C 0.563 177.101 176.600 -0.104 0.000 1.024 164 E CA -0.457 55.871 56.400 -0.121 0.000 0.903 164 E CB 0.980 30.627 29.700 -0.089 0.000 0.963 164 E HN 0.422 nan 8.360 nan 0.000 0.432 165 R N 2.701 123.170 120.500 -0.051 0.000 2.133 165 R HA -0.168 4.170 4.340 -0.002 0.000 0.245 165 R C -0.713 175.591 176.300 0.007 0.000 1.137 165 R CA 2.325 58.426 56.100 0.001 0.000 0.947 165 R CB -1.843 28.473 30.300 0.027 0.000 0.865 165 R HN 0.511 nan 8.270 nan 0.000 0.437 166 P HA -0.177 nan 4.420 nan 0.000 0.216 166 P C 1.117 178.423 177.300 0.010 0.000 1.157 166 P CA 1.368 64.474 63.100 0.011 0.000 0.880 166 P CB 0.008 31.708 31.700 0.001 0.000 0.791 167 V N -1.153 118.737 119.914 -0.040 0.000 2.453 167 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 167 V C 2.536 178.588 176.094 -0.070 0.000 1.048 167 V CA 1.789 64.051 62.300 -0.063 0.000 1.049 167 V CB -1.504 30.220 31.823 -0.165 0.000 0.672 167 V HN 0.213 nan 8.190 nan 0.000 0.457 168 c N 0.109 118.641 118.600 -0.114 0.000 2.436 168 c HA -0.177 4.392 4.570 -0.002 0.000 0.277 168 c C 2.817 177.077 174.090 0.284 0.000 1.241 168 c CA 1.516 57.852 56.329 0.011 0.000 1.721 168 c CB -0.909 41.595 42.510 -0.010 0.000 2.043 168 c HN 0.631 nan 8.230 nan 0.000 0.472 169 K N 0.725 121.245 120.400 0.200 0.000 2.063 169 K HA -0.204 4.114 4.320 -0.002 0.000 0.208 169 K C 1.152 177.847 176.600 0.159 0.000 1.048 169 K CA 2.088 58.485 56.287 0.183 0.000 0.928 169 K CB -0.278 32.292 32.500 0.117 0.000 0.713 169 K HN 0.371 nan 8.250 nan 0.000 0.442 170 D N -0.018 120.463 120.400 0.136 0.000 2.363 170 D HA -0.054 4.585 4.640 -0.002 0.000 0.220 170 D C 1.572 177.970 176.300 0.163 0.000 0.994 170 D CA 0.892 54.967 54.000 0.124 0.000 0.890 170 D CB 0.307 41.164 40.800 0.095 0.000 0.906 170 D HN 0.345 nan 8.370 nan 0.000 0.530 171 S N -1.530 114.314 115.700 0.240 0.000 2.558 171 S HA 0.064 4.532 4.470 -0.002 0.000 0.217 171 S C 0.895 175.647 174.600 0.254 0.000 0.975 171 S CA -0.113 58.261 58.200 0.290 0.000 0.912 171 S CB 0.422 63.925 63.200 0.505 0.000 0.776 171 S HN 0.065 nan 8.310 nan 0.000 0.526 172 T N -0.053 114.639 114.554 0.230 0.000 2.883 172 T HA 0.463 4.812 4.350 -0.002 0.000 0.301 172 T C 0.076 174.840 174.700 0.107 0.000 1.158 172 T CA -0.833 61.377 62.100 0.184 0.000 1.007 172 T CB 1.557 70.572 68.868 0.245 0.000 1.186 172 T HN 0.039 nan 8.240 nan 0.000 0.499 173 R N 1.492 122.027 120.500 0.059 0.000 2.254 173 R HA 0.281 4.620 4.340 -0.002 0.000 0.195 173 R C 0.595 176.878 176.300 -0.028 0.000 0.957 173 R CA 0.123 56.232 56.100 0.016 0.000 1.024 173 R CB -0.067 30.234 30.300 0.001 0.000 0.952 173 R HN 0.588 nan 8.270 nan 0.000 0.484 174 I N 1.915 122.450 120.570 -0.058 0.000 2.692 174 I HA -0.020 4.149 4.170 -0.002 0.000 0.284 174 I C 1.025 177.075 176.117 -0.111 0.000 1.159 174 I CA -0.008 61.192 61.300 -0.167 0.000 1.423 174 I CB 0.355 38.124 38.000 -0.384 0.000 1.380 174 I HN -0.111 nan 8.210 nan 0.000 0.580 175 R N 5.001 125.421 120.500 -0.134 0.000 2.370 175 R HA 0.265 4.603 4.340 -0.002 0.000 0.309 175 R C -0.759 175.514 176.300 -0.046 0.000 1.059 175 R CA -0.507 55.549 56.100 -0.074 0.000 0.981 175 R CB 0.347 30.596 30.300 -0.085 0.000 0.972 175 R HN 0.396 nan 8.270 nan 0.000 0.437 176 I N 2.917 123.502 120.570 0.025 0.000 2.612 176 I HA 0.240 4.408 4.170 -0.002 0.000 0.295 176 I C 0.488 176.660 176.117 0.092 0.000 1.011 176 I CA 0.305 61.662 61.300 0.096 0.000 1.326 176 I CB 2.013 40.120 38.000 0.177 0.000 1.427 176 I HN 0.645 nan 8.210 nan 0.000 0.537 177 T N 2.958 117.590 114.554 0.130 0.000 2.887 177 T HA 0.257 4.606 4.350 -0.002 0.000 0.292 177 T C 0.173 174.950 174.700 0.129 0.000 1.087 177 T CA -0.361 61.796 62.100 0.096 0.000 1.009 177 T CB 1.396 70.304 68.868 0.066 0.000 1.203 177 T HN 0.429 nan 8.240 nan 0.000 0.518 178 D N 0.864 121.315 120.400 0.086 0.000 2.363 178 D HA 0.021 4.660 4.640 -0.002 0.000 0.220 178 D C 0.827 177.180 176.300 0.088 0.000 0.994 178 D CA 0.447 54.501 54.000 0.090 0.000 0.890 178 D CB 0.113 40.931 40.800 0.031 0.000 0.906 178 D HN 0.265 nan 8.370 nan 0.000 0.530 179 N N 0.644 119.398 118.700 0.089 0.000 2.322 179 N HA 0.085 4.824 4.740 -0.002 0.000 0.216 179 N C 0.192 175.832 175.510 0.216 0.000 1.144 179 N CA 0.174 53.283 53.050 0.099 0.000 0.830 179 N CB 0.285 38.787 38.487 0.025 0.000 1.034 179 N HN 0.382 nan 8.380 nan 0.000 0.484 180 M N -1.291 118.477 119.600 0.281 0.000 2.534 180 M HA 0.529 5.008 4.480 -0.002 0.000 0.280 180 M C -1.648 174.844 176.300 0.320 0.000 1.217 180 M CA -1.121 54.332 55.300 0.255 0.000 0.893 180 M CB 2.112 34.874 32.600 0.269 0.000 1.730 180 M HN -0.142 nan 8.290 nan 0.000 0.483 181 F N 0.327 120.346 119.950 0.115 0.000 2.629 181 F HA 0.953 5.479 4.527 -0.002 0.000 0.316 181 F C -1.037 174.627 175.800 -0.225 0.000 1.081 181 F CA -1.200 56.770 58.000 -0.050 0.000 0.954 181 F CB 1.051 39.952 39.000 -0.165 0.000 1.337 181 F HN 1.083 nan 8.300 nan 0.000 0.474 182 c N 1.607 120.106 118.600 -0.168 0.000 2.614 182 c HA 1.022 5.591 4.570 -0.002 0.000 0.320 182 c C -0.575 173.416 174.090 -0.166 0.000 1.200 182 c CA -0.091 55.916 56.329 -0.537 0.000 1.700 182 c CB 0.716 42.431 42.510 -1.325 0.000 2.275 182 c HN 1.520 nan 8.230 nan 0.000 0.492 183 A N 1.665 124.454 122.820 -0.050 0.000 2.486 183 A HA 0.755 5.074 4.320 -0.002 0.000 0.300 183 A C -1.518 176.147 177.584 0.136 0.000 1.048 183 A CA -0.449 51.610 52.037 0.037 0.000 0.696 183 A CB 0.698 19.744 19.000 0.077 0.000 1.278 183 A HN 0.895 nan 8.150 nan 0.000 0.405 184 Y N 1.116 121.528 120.300 0.186 0.000 2.336 184 Y HA 0.258 4.807 4.550 -0.002 0.000 0.331 184 Y C 1.519 177.537 175.900 0.197 0.000 1.211 184 Y CA 0.157 58.353 58.100 0.159 0.000 1.346 184 Y CB 1.104 39.618 38.460 0.091 0.000 1.271 184 Y HN 0.745 nan 8.280 nan 0.000 0.538 185 K N 1.394 122.018 120.400 0.373 0.000 2.418 185 K HA -0.004 4.315 4.320 -0.002 0.000 0.195 185 K C 0.259 176.963 176.600 0.173 0.000 1.035 185 K CA 0.180 56.644 56.287 0.296 0.000 1.003 185 K CB 0.010 32.658 32.500 0.247 0.000 0.793 185 K HN 0.623 nan 8.250 nan 0.000 0.494 186 K N 0.800 120.929 120.400 -0.451 0.000 2.622 186 K HA -0.269 4.049 4.320 -0.002 0.000 0.263 186 K C 0.052 176.481 176.600 -0.285 0.000 1.317 186 K CA 1.266 57.201 56.287 -0.587 0.000 1.036 186 K CB -0.097 31.637 32.500 -1.276 0.000 0.858 186 K HN 0.202 nan 8.250 nan 0.000 0.892 187 R N -1.063 119.407 120.500 -0.049 0.000 3.003 187 R HA 0.740 5.079 4.340 -0.002 0.000 0.251 187 R C -0.417 176.045 176.300 0.270 0.000 1.265 187 R CA -0.702 55.497 56.100 0.165 0.000 1.026 187 R CB 1.970 32.311 30.300 0.069 0.000 1.307 187 R HN 0.883 nan 8.270 nan 0.000 0.475 188 G N 0.626 109.539 108.800 0.189 0.000 2.402 188 G HA2 0.278 4.237 3.960 -0.002 0.000 0.666 188 G HA3 0.278 4.237 3.960 -0.002 0.000 0.666 188 G C -1.919 173.065 174.900 0.141 0.000 1.402 188 G CA -0.460 44.738 45.100 0.163 0.000 0.920 188 G HN 0.643 nan 8.290 nan 0.000 0.651 189 D N -1.177 119.294 120.400 0.119 0.000 2.926 189 D HA 0.691 5.330 4.640 -0.002 0.000 0.282 189 D C 0.215 176.585 176.300 0.115 0.000 1.201 189 D CA 0.752 54.825 54.000 0.122 0.000 0.735 189 D CB 1.052 41.905 40.800 0.087 0.000 1.257 189 D HN 1.372 nan 8.370 nan 0.000 0.428 190 A N 0.077 122.975 122.820 0.129 0.000 2.257 190 A HA 0.762 5.081 4.320 -0.002 0.000 0.289 190 A C -0.031 177.601 177.584 0.080 0.000 1.095 190 A CA -0.122 51.983 52.037 0.114 0.000 0.836 190 A CB 0.841 19.921 19.000 0.132 0.000 1.111 190 A HN 0.698 nan 8.150 nan 0.000 0.497 191 c N -0.988 117.663 118.600 0.085 0.000 3.316 191 c HA 0.483 5.052 4.570 -0.002 0.000 0.360 191 c C -0.277 173.870 174.090 0.096 0.000 1.560 191 c CA -0.568 55.809 56.329 0.080 0.000 1.229 191 c CB 0.689 43.243 42.510 0.073 0.000 1.823 191 c HN 0.972 nan 8.230 nan 0.000 0.440 192 E N 0.321 120.576 120.200 0.092 0.000 2.765 192 E HA 0.294 4.643 4.350 -0.002 0.000 0.256 192 E C 1.027 177.695 176.600 0.115 0.000 0.935 192 E CA 1.744 58.205 56.400 0.103 0.000 0.954 192 E CB 0.100 29.850 29.700 0.084 0.000 0.908 192 E HN 1.211 nan 8.360 nan 0.000 0.500 193 G N 4.083 112.962 108.800 0.132 0.000 2.254 193 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.225 193 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.225 193 G C 0.621 175.626 174.900 0.175 0.000 1.003 193 G CA 0.166 45.356 45.100 0.150 0.000 0.622 193 G HN 0.613 nan 8.290 nan 0.000 0.507 194 D N 1.194 121.687 120.400 0.156 0.000 2.354 194 D HA 0.186 4.825 4.640 -0.002 0.000 0.209 194 D C 1.254 177.651 176.300 0.161 0.000 1.015 194 D CA 0.729 54.821 54.000 0.152 0.000 0.867 194 D CB 0.144 41.020 40.800 0.127 0.000 0.933 194 D HN 0.388 nan 8.370 nan 0.000 0.520 195 S N -0.212 115.589 115.700 0.169 0.000 2.558 195 S HA 0.294 4.763 4.470 -0.002 0.000 0.293 195 S C 1.597 176.268 174.600 0.119 0.000 1.292 195 S CA 0.682 58.995 58.200 0.189 0.000 1.063 195 S CB 1.006 64.384 63.200 0.296 0.000 0.831 195 S HN 0.471 nan 8.310 nan 0.000 0.499 196 G N 2.265 111.137 108.800 0.120 0.000 2.268 196 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.240 196 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.240 196 G C 0.461 175.457 174.900 0.160 0.000 1.010 196 G CA -0.109 45.050 45.100 0.097 0.000 0.618 196 G HN 1.165 nan 8.290 nan 0.000 0.516 197 G N 1.386 110.295 108.800 0.181 0.000 2.636 197 G HA2 0.518 4.477 3.960 -0.002 0.000 0.246 197 G HA3 0.518 4.477 3.960 -0.002 0.000 0.246 197 G C -1.795 173.246 174.900 0.235 0.000 1.216 197 G CA 0.094 45.313 45.100 0.198 0.000 0.854 197 G HN 0.440 nan 8.290 nan 0.000 0.572 198 P HA 0.333 nan 4.420 nan 0.000 0.284 198 P C -1.442 176.024 177.300 0.278 0.000 1.258 198 P CA -0.574 62.675 63.100 0.250 0.000 0.824 198 P CB 1.596 33.415 31.700 0.199 0.000 1.038 199 F N 3.954 123.985 119.950 0.136 0.000 2.403 199 F HA 0.410 4.936 4.527 -0.002 0.000 0.355 199 F C -0.630 175.227 175.800 0.094 0.000 1.119 199 F CA -0.650 57.387 58.000 0.062 0.000 1.007 199 F CB 0.886 39.840 39.000 -0.077 0.000 1.194 199 F HN 0.172 nan 8.300 nan 0.000 0.443 200 V N 4.212 124.081 119.914 -0.075 0.000 2.919 200 V HA 0.739 4.858 4.120 -0.002 0.000 0.316 200 V C -0.733 175.423 176.094 0.104 0.000 1.077 200 V CA -0.948 61.413 62.300 0.102 0.000 0.977 200 V CB 2.118 34.045 31.823 0.173 0.000 1.039 200 V HN 0.825 nan 8.190 nan 0.000 0.441 201 M N 2.270 122.003 119.600 0.222 0.000 2.433 201 M HA 0.512 4.991 4.480 -0.002 0.000 0.290 201 M C -0.992 175.254 176.300 -0.091 0.000 1.173 201 M CA -0.525 54.819 55.300 0.074 0.000 0.905 201 M CB 2.785 35.412 32.600 0.044 0.000 1.692 201 M HN 0.800 nan 8.290 nan 0.000 0.462 202 K N 1.385 121.477 120.400 -0.513 0.000 2.253 202 K HA 0.386 4.705 4.320 -0.002 0.000 0.277 202 K C 0.165 176.532 176.600 -0.388 0.000 1.053 202 K CA -0.119 55.667 56.287 -0.835 0.000 0.892 202 K CB 1.487 33.072 32.500 -1.525 0.000 1.102 202 K HN 0.747 nan 8.250 nan 0.000 0.469 203 S N 3.755 119.343 115.700 -0.187 0.000 2.154 203 S HA -0.139 4.329 4.470 -0.002 0.000 0.154 203 S C 0.719 175.233 174.600 -0.143 0.000 1.392 203 S CA 1.302 59.427 58.200 -0.125 0.000 2.418 203 S CB -0.203 62.986 63.200 -0.018 0.000 0.325 203 S HN 1.025 nan 8.310 nan 0.000 0.348 204 N N 1.538 120.233 118.700 -0.007 0.000 2.371 204 N HA -0.343 4.396 4.740 -0.002 0.000 0.235 204 N C 0.204 175.715 175.510 0.002 0.000 1.326 204 N CA 1.850 54.909 53.050 0.015 0.000 0.785 204 N CB -2.596 35.926 38.487 0.057 0.000 1.235 204 N HN 0.783 nan 8.380 nan 0.000 0.598 205 N N -2.267 116.409 118.700 -0.040 0.000 2.815 205 N HA -0.263 4.476 4.740 -0.002 0.000 0.247 205 N C -0.803 174.641 175.510 -0.111 0.000 1.030 205 N CA 1.153 54.150 53.050 -0.088 0.000 0.881 205 N CB -0.412 38.048 38.487 -0.045 0.000 1.134 205 N HN 0.606 nan 8.380 nan 0.000 0.582 206 R N -0.584 119.884 120.500 -0.053 0.000 2.543 206 R HA 0.288 4.626 4.340 -0.002 0.000 0.268 206 R C -0.568 175.625 176.300 -0.178 0.000 1.067 206 R CA -0.200 55.859 56.100 -0.068 0.000 1.142 206 R CB 0.490 30.716 30.300 -0.123 0.000 1.110 206 R HN 0.080 nan 8.270 nan 0.000 0.549 207 W N 0.956 122.158 121.300 -0.163 0.000 2.390 207 W HA 0.302 4.961 4.660 -0.002 0.000 0.312 207 W C -0.637 175.606 176.519 -0.460 0.000 1.123 207 W CA -0.083 57.141 57.345 -0.202 0.000 1.202 207 W CB 0.625 29.947 29.460 -0.229 0.000 1.251 207 W HN 0.372 nan 8.180 nan 0.000 0.511 208 Y N 1.170 121.461 120.300 -0.016 0.000 2.429 208 Y HA 0.252 4.801 4.550 -0.002 0.000 0.342 208 Y C 0.145 176.025 175.900 -0.034 0.000 1.004 208 Y CA -1.396 56.668 58.100 -0.060 0.000 1.075 208 Y CB 1.826 40.261 38.460 -0.041 0.000 1.214 208 Y HN 0.316 nan 8.280 nan 0.000 0.455 209 Q N 3.003 122.852 119.800 0.081 0.000 2.377 209 Q HA 0.225 4.564 4.340 -0.002 0.000 0.249 209 Q C -0.097 176.038 176.000 0.226 0.000 1.005 209 Q CA -0.440 55.430 55.803 0.111 0.000 0.912 209 Q CB 0.625 29.385 28.738 0.036 0.000 1.223 209 Q HN 0.730 nan 8.270 nan 0.000 0.459 210 M N 2.001 121.782 119.600 0.301 0.000 2.435 210 M HA 0.297 4.776 4.480 -0.002 0.000 0.265 210 M C 0.740 177.263 176.300 0.371 0.000 1.104 210 M CA 0.608 56.069 55.300 0.268 0.000 1.140 210 M CB -0.069 32.625 32.600 0.156 0.000 1.372 210 M HN 0.586 nan 8.290 nan 0.000 0.456 211 G N -0.002 109.064 108.800 0.444 0.000 2.708 211 G HA2 0.741 4.700 3.960 -0.002 0.000 0.289 211 G HA3 0.741 4.700 3.960 -0.002 0.000 0.289 211 G C -1.501 173.595 174.900 0.327 0.000 1.416 211 G CA -0.628 44.675 45.100 0.338 0.000 0.829 211 G HN 0.127 nan 8.290 nan 0.000 0.480 212 I N 0.504 121.236 120.570 0.270 0.000 2.466 212 I HA 0.256 4.425 4.170 -0.002 0.000 0.289 212 I C -0.050 176.221 176.117 0.257 0.000 1.026 212 I CA -1.052 60.410 61.300 0.268 0.000 1.078 212 I CB 2.379 40.499 38.000 0.200 0.000 1.249 212 I HN 0.129 nan 8.210 nan 0.000 0.429 213 V N 5.169 125.253 119.914 0.284 0.000 2.452 213 V HA -0.074 4.045 4.120 -0.002 0.000 0.286 213 V C 1.008 177.128 176.094 0.042 0.000 0.995 213 V CA 0.877 63.209 62.300 0.054 0.000 1.116 213 V CB 0.662 32.572 31.823 0.143 0.000 0.954 213 V HN 0.981 nan 8.190 nan 0.000 0.473 214 S N 5.783 121.414 115.700 -0.115 0.000 2.694 214 S HA 0.297 4.766 4.470 -0.002 0.000 0.225 214 S C 0.134 174.831 174.600 0.161 0.000 1.012 214 S CA 0.138 58.419 58.200 0.136 0.000 0.896 214 S CB 0.429 63.727 63.200 0.164 0.000 0.838 214 S HN 0.874 nan 8.310 nan 0.000 0.604 215 W N -0.666 120.559 121.300 -0.126 0.000 2.937 215 W HA 0.606 5.265 4.660 -0.001 0.000 0.360 215 W C -0.452 176.053 176.519 -0.024 0.000 1.215 215 W CA -0.504 56.770 57.345 -0.118 0.000 1.183 215 W CB 0.266 29.628 29.460 -0.163 0.000 1.458 215 W HN 0.479 nan 8.180 nan 0.000 0.574 216 G N 0.198 109.218 108.800 0.366 0.000 2.428 216 G HA2 0.481 4.440 3.960 -0.002 0.000 0.304 216 G HA3 0.481 4.440 3.960 -0.002 0.000 0.304 216 G C -2.069 173.034 174.900 0.338 0.000 1.303 216 G CA -0.827 44.421 45.100 0.247 0.000 0.825 216 G HN 0.523 nan 8.290 nan 0.000 0.484 220 c N 0.922 119.548 118.600 0.044 0.000 3.114 220 c HA 0.783 5.352 4.570 -0.002 0.000 0.215 220 c C 0.039 174.149 174.090 0.033 0.000 1.759 220 c CA -0.686 55.669 56.329 0.043 0.000 1.455 220 c CB -1.694 40.846 42.510 0.050 0.000 2.528 220 c HN 0.689 nan 8.230 nan 0.000 0.511 221 R N -0.515 119.972 120.500 -0.022 0.000 4.106 221 R HA 0.156 4.494 4.340 -0.002 0.000 0.252 221 R C -2.225 174.033 176.300 -0.071 0.000 0.977 221 R CA -0.773 55.310 56.100 -0.027 0.000 1.118 221 R CB 0.110 30.404 30.300 -0.011 0.000 1.237 221 R HN 0.061 nan 8.270 nan 0.000 0.587 222 D N 1.158 121.528 120.400 -0.051 0.000 2.493 222 D HA 0.257 4.896 4.640 -0.002 0.000 0.240 222 D C 1.468 177.709 176.300 -0.098 0.000 1.142 222 D CA 2.333 56.292 54.000 -0.067 0.000 0.872 222 D CB 0.826 41.612 40.800 -0.023 0.000 1.173 222 D HN 0.789 nan 8.370 nan 0.000 0.467 223 G N 1.077 109.776 108.800 -0.169 0.000 2.179 223 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 223 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 223 G C 0.556 175.287 174.900 -0.282 0.000 0.977 223 G CA 0.477 45.491 45.100 -0.144 0.000 0.641 223 G HN 0.476 nan 8.290 nan 0.000 0.533 224 K N -0.509 119.635 120.400 -0.426 0.000 2.166 224 K HA 0.842 5.161 4.320 -0.002 0.000 0.245 224 K C -0.638 175.511 176.600 -0.752 0.000 0.967 224 K CA -0.694 55.387 56.287 -0.344 0.000 0.863 224 K CB 0.919 33.356 32.500 -0.105 0.000 1.107 224 K HN 0.215 nan 8.250 nan 0.000 0.436 225 Y N -1.478 118.840 120.300 0.030 0.000 2.588 225 Y HA 0.518 5.067 4.550 -0.002 0.000 0.343 225 Y C 0.457 176.252 175.900 -0.176 0.000 1.065 225 Y CA -1.337 56.706 58.100 -0.097 0.000 1.038 225 Y CB 2.066 40.386 38.460 -0.234 0.000 1.297 225 Y HN 0.620 nan 8.280 nan 0.000 0.467 226 G N 0.854 109.616 108.800 -0.063 0.000 2.377 226 G HA2 0.534 4.493 3.960 -0.002 0.000 0.299 226 G HA3 0.534 4.493 3.960 -0.002 0.000 0.299 226 G C -1.596 172.923 174.900 -0.636 0.000 1.150 226 G CA -0.237 44.712 45.100 -0.252 0.000 0.847 226 G HN 0.301 nan 8.290 nan 0.000 0.501 227 F N 0.566 119.953 119.950 -0.937 0.000 2.443 227 F HA 0.548 5.074 4.527 -0.001 0.000 0.335 227 F C -0.430 174.670 175.800 -1.167 0.000 1.104 227 F CA -0.420 56.954 58.000 -1.043 0.000 1.013 227 F CB 1.961 39.981 39.000 -1.632 0.000 1.136 227 F HN 0.324 nan 8.300 nan 0.000 0.470 228 Y N 0.030 119.926 120.300 -0.673 0.000 2.462 228 Y HA 0.403 4.952 4.550 -0.002 0.000 0.346 228 Y C 0.252 175.834 175.900 -0.530 0.000 0.976 228 Y CA -1.421 56.266 58.100 -0.688 0.000 1.044 228 Y CB 1.549 39.280 38.460 -1.215 0.000 1.230 228 Y HN 0.406 nan 8.280 nan 0.000 0.455 229 T N 2.682 117.199 114.554 -0.062 0.000 2.888 229 T HA -0.054 4.295 4.350 -0.002 0.000 0.301 229 T C -0.144 174.645 174.700 0.148 0.000 1.001 229 T CA 0.007 62.154 62.100 0.078 0.000 1.147 229 T CB -0.203 68.744 68.868 0.132 0.000 0.931 229 T HN 0.463 nan 8.240 nan 0.000 0.541 230 H N 4.862 124.023 119.070 0.151 0.000 3.109 230 H HA 0.167 4.722 4.556 -0.002 0.000 0.266 230 H C 1.100 176.576 175.328 0.247 0.000 1.334 230 H CA -0.617 55.615 56.048 0.307 0.000 1.456 230 H CB -0.315 29.623 29.762 0.293 0.000 1.587 230 H HN 0.395 nan 8.280 nan 0.000 0.500 231 V N 5.722 125.902 119.914 0.444 0.000 2.252 231 V HA -0.337 3.782 4.120 -0.002 0.000 0.249 231 V C 2.265 178.585 176.094 0.377 0.000 1.056 231 V CA 2.203 64.720 62.300 0.362 0.000 1.022 231 V CB -0.988 31.020 31.823 0.309 0.000 0.641 231 V HN 0.632 nan 8.190 nan 0.000 0.445 232 F N 1.288 121.451 119.950 0.356 0.000 2.120 232 F HA -0.230 4.296 4.527 -0.002 0.000 0.300 232 F C 2.563 178.470 175.800 0.178 0.000 1.095 232 F CA 1.939 60.094 58.000 0.258 0.000 1.249 232 F CB -0.419 38.737 39.000 0.259 0.000 0.995 232 F HN -0.036 nan 8.300 nan 0.000 0.480 233 R N -0.047 120.403 120.500 -0.082 0.000 2.193 233 R HA -0.061 4.278 4.340 -0.002 0.000 0.229 233 R C 1.547 177.735 176.300 -0.186 0.000 1.110 233 R CA 1.289 57.184 56.100 -0.343 0.000 0.988 233 R CB -0.294 29.746 30.300 -0.433 0.000 0.871 233 R HN 0.383 nan 8.270 nan 0.000 0.458 234 L N -0.296 120.915 121.223 -0.020 0.000 2.728 234 L HA 0.153 4.492 4.340 -0.002 0.000 0.238 234 L C 1.807 178.776 176.870 0.166 0.000 1.143 234 L CA -0.095 54.812 54.840 0.113 0.000 0.937 234 L CB 0.134 42.299 42.059 0.177 0.000 1.225 234 L HN -0.001 nan 8.230 nan 0.000 0.507 235 K N 1.262 121.668 120.400 0.010 0.000 2.211 235 K HA -0.223 4.096 4.320 -0.002 0.000 0.204 235 K C 1.987 178.585 176.600 -0.003 0.000 1.047 235 K CA 1.323 57.618 56.287 0.014 0.000 0.935 235 K CB 0.246 32.718 32.500 -0.048 0.000 0.728 235 K HN 0.071 nan 8.250 nan 0.000 0.452 236 K N 0.004 120.393 120.400 -0.017 0.000 1.991 236 K HA -0.210 4.109 4.320 -0.002 0.000 0.212 236 K C 1.691 178.315 176.600 0.041 0.000 1.049 236 K CA 2.089 58.373 56.287 -0.005 0.000 0.932 236 K CB -0.452 32.051 32.500 0.006 0.000 0.717 236 K HN 0.343 nan 8.250 nan 0.000 0.441 237 W N 1.259 122.539 121.300 -0.033 0.000 2.338 237 W HA -0.184 4.475 4.660 -0.001 0.000 0.304 237 W C 1.412 177.889 176.519 -0.071 0.000 1.212 237 W CA 1.726 59.043 57.345 -0.047 0.000 1.264 237 W CB -0.250 29.210 29.460 -0.001 0.000 1.142 237 W HN 0.082 nan 8.180 nan 0.000 0.512 238 I N 0.522 121.039 120.570 -0.088 0.000 2.127 238 I HA -0.410 3.758 4.170 -0.002 0.000 0.241 238 I C 2.584 178.413 176.117 -0.479 0.000 1.075 238 I CA 2.011 63.093 61.300 -0.363 0.000 1.334 238 I CB -0.934 37.025 38.000 -0.069 0.000 1.040 238 I HN 0.104 nan 8.210 nan 0.000 0.405 239 Q N 0.411 120.034 119.800 -0.296 0.000 2.124 239 Q HA -0.266 4.073 4.340 -0.002 0.000 0.202 239 Q C 2.181 177.968 176.000 -0.354 0.000 0.977 239 Q CA 1.407 57.034 55.803 -0.293 0.000 0.850 239 Q CB -0.201 28.435 28.738 -0.170 0.000 0.901 239 Q HN 0.241 nan 8.270 nan 0.000 0.429 240 K N 0.876 121.072 120.400 -0.340 0.000 2.032 240 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 240 K C 1.993 178.312 176.600 -0.468 0.000 1.048 240 K CA 1.714 57.801 56.287 -0.334 0.000 0.927 240 K CB -0.499 31.853 32.500 -0.246 0.000 0.712 240 K HN 0.260 nan 8.250 nan 0.000 0.441 241 V N -1.526 117.993 119.914 -0.658 0.000 2.453 241 V HA -0.095 4.024 4.120 -0.002 0.000 0.247 241 V C 2.083 177.764 176.094 -0.688 0.000 1.048 241 V CA 1.575 63.481 62.300 -0.656 0.000 1.049 241 V CB -0.520 30.747 31.823 -0.926 0.000 0.672 241 V HN 0.241 nan 8.190 nan 0.000 0.457 242 I N 0.848 120.907 120.570 -0.852 0.000 2.162 242 I HA -0.132 4.037 4.170 -0.002 0.000 0.238 242 I C 2.470 178.316 176.117 -0.451 0.000 1.076 242 I CA 1.957 62.705 61.300 -0.920 0.000 1.353 242 I CB -0.723 36.669 38.000 -1.013 0.000 1.063 242 I HN 0.248 nan 8.210 nan 0.000 0.408 243 D N 0.402 120.575 120.400 -0.379 0.000 2.311 243 D HA -0.218 4.421 4.640 -0.002 0.000 0.212 243 D C 1.866 178.003 176.300 -0.271 0.000 0.972 243 D CA 1.136 54.985 54.000 -0.252 0.000 0.887 243 D CB -0.076 40.596 40.800 -0.215 0.000 0.915 243 D HN 0.397 nan 8.370 nan 0.000 0.497 244 Q N -0.454 119.096 119.800 -0.417 0.000 1.909 244 Q HA 0.018 4.356 4.340 -0.002 0.000 0.209 244 Q C 0.310 175.991 176.000 -0.533 0.000 0.974 244 Q CA 0.743 56.166 55.803 -0.633 0.000 0.851 244 Q CB -0.052 28.016 28.738 -1.117 0.000 0.904 244 Q HN 0.064 nan 8.270 nan 0.000 0.445 245 F N 0.000 119.941 119.950 -0.015 0.000 2.286 245 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 245 F CA 0.000 58.074 58.000 0.124 0.000 1.383 245 F CB 0.000 39.118 39.000 0.197 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574