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 2zia_1_B DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWS NVQSTXXXXX DATA SEQUENCE XXXXXXXXGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNXXLXDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLXTXXXYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.279 176.300 -0.035 0.000 0.893 20 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 20 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 21 I N 3.098 123.646 120.570 -0.036 0.000 2.588 21 I HA 0.076 4.245 4.170 -0.001 0.000 0.283 21 I C 0.454 176.514 176.117 -0.095 0.000 1.119 21 I CA 0.354 61.620 61.300 -0.056 0.000 1.419 21 I CB 0.511 38.484 38.000 -0.044 0.000 1.394 21 I HN 0.174 nan 8.210 nan 0.000 0.562 22 K N 6.401 126.721 120.400 -0.134 0.000 2.339 22 K HA 0.259 4.579 4.320 -0.001 0.000 0.286 22 K C -0.485 175.942 176.600 -0.288 0.000 1.050 22 K CA -0.459 55.718 56.287 -0.184 0.000 0.956 22 K CB 0.591 32.973 32.500 -0.196 0.000 0.990 22 K HN 0.401 nan 8.250 nan 0.000 0.475 23 K N 3.441 123.673 120.400 -0.280 0.000 2.240 23 K HA 0.358 4.677 4.320 -0.001 0.000 0.271 23 K C -0.543 175.812 176.600 -0.409 0.000 1.018 23 K CA -0.498 55.509 56.287 -0.467 0.000 0.874 23 K CB 0.900 33.193 32.500 -0.345 0.000 1.098 23 K HN 0.301 nan 8.250 nan 0.000 0.458 24 I N 2.745 123.001 120.570 -0.523 0.000 2.447 24 I HA 0.129 4.298 4.170 -0.001 0.000 0.287 24 I C 0.236 176.297 176.117 -0.094 0.000 1.023 24 I CA -0.658 60.506 61.300 -0.228 0.000 1.083 24 I CB 1.390 39.256 38.000 -0.225 0.000 1.245 24 I HN 0.600 nan 8.210 nan 0.000 0.434 25 S N 7.163 122.922 115.700 0.100 0.000 2.562 25 S HA 0.635 5.105 4.470 -0.001 0.000 0.275 25 S C -0.349 174.402 174.600 0.252 0.000 1.281 25 S CA -0.685 57.675 58.200 0.267 0.000 1.045 25 S CB 1.395 64.831 63.200 0.392 0.000 0.962 25 S HN 0.351 nan 8.310 nan 0.000 0.503 26 I N 3.034 123.779 120.570 0.292 0.000 2.312 26 I HA 0.444 4.614 4.170 -0.001 0.000 0.290 26 I C 0.189 176.463 176.117 0.262 0.000 1.008 26 I CA -0.332 61.109 61.300 0.235 0.000 1.226 26 I CB 0.770 38.913 38.000 0.238 0.000 1.371 26 I HN 0.715 nan 8.210 nan 0.000 0.468 27 E N 4.133 124.477 120.200 0.240 0.000 2.221 27 E HA 0.850 5.200 4.350 -0.001 0.000 0.268 27 E C 0.023 176.833 176.600 0.349 0.000 0.933 27 E CA -0.640 55.965 56.400 0.342 0.000 0.809 27 E CB 3.029 32.891 29.700 0.270 0.000 1.190 27 E HN 0.832 nan 8.360 nan 0.000 0.406 28 G N 1.461 110.489 108.800 0.381 0.000 2.361 28 G HA2 0.031 3.990 3.960 -0.001 0.000 0.299 28 G HA3 0.031 3.990 3.960 -0.001 0.000 0.299 28 G C -0.747 174.106 174.900 -0.079 0.000 1.544 28 G CA -0.934 44.217 45.100 0.085 0.000 0.860 28 G HN 0.305 nan 8.290 nan 0.000 0.610 29 N N -0.664 117.870 118.700 -0.276 0.000 2.260 29 N HA 0.195 4.934 4.740 -0.001 0.000 0.230 29 N C 1.020 176.619 175.510 0.148 0.000 1.323 29 N CA -0.377 52.633 53.050 -0.066 0.000 0.897 29 N CB 0.247 38.706 38.487 -0.045 0.000 1.146 29 N HN 0.462 nan 8.380 nan 0.000 0.460 30 I N 1.438 122.148 120.570 0.233 0.000 2.742 30 I HA -0.084 4.086 4.170 -0.001 0.000 0.287 30 I C 1.259 177.464 176.117 0.147 0.000 1.186 30 I CA 0.540 61.993 61.300 0.255 0.000 1.417 30 I CB -0.223 37.960 38.000 0.305 0.000 1.377 30 I HN 0.685 nan 8.210 nan 0.000 0.556 31 A N 4.607 127.513 122.820 0.143 0.000 2.952 31 A HA -0.248 4.071 4.320 -0.001 0.000 0.252 31 A C 1.736 179.372 177.584 0.086 0.000 1.323 31 A CA 0.897 52.993 52.037 0.099 0.000 0.957 31 A CB -1.870 17.165 19.000 0.057 0.000 1.130 31 A HN 1.039 nan 8.150 nan 0.000 0.799 32 A N -1.091 121.786 122.820 0.095 0.000 1.972 32 A HA 0.416 4.736 4.320 -0.001 0.000 0.219 32 A C 2.548 180.221 177.584 0.147 0.000 1.169 32 A CA 2.220 54.305 52.037 0.079 0.000 0.635 32 A CB -0.488 18.530 19.000 0.030 0.000 0.810 32 A HN 2.764 nan 8.150 nan 0.000 0.446 33 G N -1.513 107.396 108.800 0.181 0.000 2.157 33 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.114 33 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.114 33 G C 0.605 175.709 174.900 0.339 0.000 1.041 33 G CA 0.430 45.708 45.100 0.296 0.000 0.714 33 G HN 0.403 nan 8.290 nan 0.000 0.492 34 K N 0.449 120.980 120.400 0.220 0.000 2.026 34 K HA -0.031 4.289 4.320 -0.001 0.000 0.208 34 K C 2.604 179.349 176.600 0.241 0.000 1.048 34 K CA 1.732 58.149 56.287 0.217 0.000 0.929 34 K CB -0.199 32.419 32.500 0.197 0.000 0.713 34 K HN 0.286 nan 8.250 nan 0.000 0.439 35 S N 0.557 116.372 115.700 0.192 0.000 2.368 35 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 35 S C 2.043 176.734 174.600 0.151 0.000 1.030 35 S CA 1.719 60.007 58.200 0.146 0.000 0.999 35 S CB -0.418 62.845 63.200 0.106 0.000 0.844 35 S HN 0.346 nan 8.310 nan 0.000 0.459 36 T N 1.867 116.532 114.554 0.185 0.000 2.665 36 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 36 T C 1.445 176.327 174.700 0.303 0.000 1.035 36 T CA 1.502 63.714 62.100 0.186 0.000 1.151 36 T CB -0.521 68.410 68.868 0.105 0.000 0.862 36 T HN 0.371 nan 8.240 nan 0.000 0.438 37 F N 1.039 121.152 119.950 0.272 0.000 2.134 37 F HA -0.042 4.484 4.527 -0.003 0.000 0.299 37 F C 2.383 178.140 175.800 -0.071 0.000 1.097 37 F CA 0.579 58.651 58.000 0.120 0.000 1.264 37 F CB -0.595 38.370 39.000 -0.058 0.000 1.001 37 F HN -0.086 nan 8.300 nan 0.000 0.479 38 V N 0.524 120.457 119.914 0.033 0.000 2.548 38 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 38 V C 1.862 177.878 176.094 -0.130 0.000 1.055 38 V CA 1.858 64.085 62.300 -0.121 0.000 1.065 38 V CB -0.552 31.298 31.823 0.046 0.000 0.681 38 V HN 0.340 nan 8.190 nan 0.000 0.462 39 N N -0.209 118.458 118.700 -0.054 0.000 2.457 39 N HA 0.068 4.807 4.740 -0.001 0.000 0.180 39 N C 1.583 177.028 175.510 -0.108 0.000 1.050 39 N CA 0.986 54.008 53.050 -0.046 0.000 0.906 39 N CB 0.009 38.496 38.487 -0.001 0.000 0.968 39 N HN 0.454 nan 8.380 nan 0.000 0.445 40 I N 0.545 120.990 120.570 -0.209 0.000 2.277 40 I HA -0.154 4.016 4.170 -0.001 0.000 0.243 40 I C 2.006 177.925 176.117 -0.329 0.000 1.094 40 I CA 0.680 61.765 61.300 -0.359 0.000 1.393 40 I CB -0.057 37.580 38.000 -0.606 0.000 1.078 40 I HN 0.016 nan 8.210 nan 0.000 0.417 41 L N 1.048 122.029 121.223 -0.402 0.000 2.083 41 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 41 L C 2.611 179.532 176.870 0.084 0.000 1.083 41 L CA 1.478 56.167 54.840 -0.251 0.000 0.752 41 L CB -0.720 40.896 42.059 -0.740 0.000 0.899 41 L HN 0.338 nan 8.230 nan 0.000 0.433 42 K N -0.376 120.036 120.400 0.019 0.000 2.209 42 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 42 K C 1.742 178.397 176.600 0.091 0.000 1.048 42 K CA 1.003 57.370 56.287 0.134 0.000 0.940 42 K CB -0.174 32.385 32.500 0.098 0.000 0.729 42 K HN 0.338 nan 8.250 nan 0.000 0.451 43 Q N 0.671 120.483 119.800 0.021 0.000 2.435 43 Q HA 0.047 4.387 4.340 -0.001 0.000 0.207 43 Q C 1.873 177.858 176.000 -0.026 0.000 0.956 43 Q CA 0.704 56.504 55.803 -0.005 0.000 0.917 43 Q CB 0.109 28.831 28.738 -0.027 0.000 0.997 43 Q HN 0.425 nan 8.270 nan 0.000 0.497 44 L N -0.224 120.983 121.223 -0.027 0.000 2.509 44 L HA 0.100 4.440 4.340 -0.001 0.000 0.222 44 L C 0.754 177.427 176.870 -0.327 0.000 1.123 44 L CA 0.052 54.815 54.840 -0.130 0.000 0.856 44 L CB 0.507 42.521 42.059 -0.076 0.000 0.985 44 L HN -0.060 nan 8.230 nan 0.000 0.456 45 S N -1.422 114.096 115.700 -0.303 0.000 2.556 45 S HA 0.172 4.642 4.470 -0.001 0.000 0.280 45 S C 0.002 174.497 174.600 -0.173 0.000 1.141 45 S CA -0.664 57.297 58.200 -0.397 0.000 0.883 45 S CB 1.155 63.797 63.200 -0.929 0.000 1.103 45 S HN 0.156 nan 8.310 nan 0.000 0.453 46 E N 1.891 122.016 120.200 -0.126 0.000 2.338 46 E HA -0.009 4.341 4.350 -0.001 0.000 0.197 46 E C 0.548 177.150 176.600 0.003 0.000 1.007 46 E CA 1.024 57.402 56.400 -0.037 0.000 0.849 46 E CB -0.050 29.627 29.700 -0.037 0.000 0.774 46 E HN 0.576 nan 8.360 nan 0.000 0.506 47 D N -0.793 119.581 120.400 -0.042 0.000 2.355 47 D HA -0.035 4.605 4.640 -0.001 0.000 0.218 47 D C -0.497 175.986 176.300 0.305 0.000 1.004 47 D CA 0.396 54.433 54.000 0.062 0.000 0.880 47 D CB 0.108 40.913 40.800 0.007 0.000 0.911 47 D HN 0.167 nan 8.370 nan 0.000 0.528 48 W N 1.225 122.568 121.300 0.071 0.000 2.417 48 W HA 0.597 5.255 4.660 -0.003 0.000 0.315 48 W C 0.559 177.169 176.519 0.152 0.000 1.045 48 W CA -1.260 56.175 57.345 0.150 0.000 1.221 48 W CB 0.103 29.738 29.460 0.292 0.000 1.309 48 W HN -0.267 nan 8.180 nan 0.000 0.453 49 E N 0.870 121.283 120.200 0.356 0.000 2.336 49 E HA 0.856 5.205 4.350 -0.001 0.000 0.267 49 E C -1.556 175.218 176.600 0.290 0.000 0.906 49 E CA -0.801 55.752 56.400 0.256 0.000 0.781 49 E CB 2.686 32.486 29.700 0.166 0.000 1.261 49 E HN 0.220 nan 8.360 nan 0.000 0.436 50 V N 0.226 120.285 119.914 0.242 0.000 2.823 50 V HA 0.659 4.779 4.120 -0.001 0.000 0.312 50 V C -0.609 175.617 176.094 0.219 0.000 1.072 50 V CA -0.805 61.652 62.300 0.262 0.000 0.937 50 V CB 2.112 34.056 31.823 0.201 0.000 1.013 50 V HN 0.738 nan 8.190 nan 0.000 0.430 51 V N 4.586 124.662 119.914 0.271 0.000 2.284 51 V HA 0.357 4.477 4.120 -0.001 0.000 0.274 51 V C -2.459 173.717 176.094 0.138 0.000 1.023 51 V CA -1.763 60.650 62.300 0.187 0.000 0.808 51 V CB 1.157 33.096 31.823 0.194 0.000 1.035 51 V HN 0.733 nan 8.190 nan 0.000 0.445 52 P HA 0.139 nan 4.420 nan 0.000 0.272 52 P C 0.008 177.290 177.300 -0.031 0.000 1.223 52 P CA -0.267 62.854 63.100 0.036 0.000 0.784 52 P CB 0.737 32.437 31.700 -0.000 0.000 0.923 53 E N 2.720 122.892 120.200 -0.047 0.000 2.415 53 E HA 0.017 4.366 4.350 -0.001 0.000 0.263 53 E C -1.620 174.720 176.600 -0.434 0.000 0.995 53 E CA -1.444 54.852 56.400 -0.172 0.000 0.915 53 E CB 0.076 29.725 29.700 -0.086 0.000 0.951 53 E HN 0.280 nan 8.360 nan 0.000 0.449 54 P HA -0.014 nan 4.420 nan 0.000 0.238 54 P C 0.438 176.989 177.300 -1.249 0.000 1.714 54 P CA 0.099 62.743 63.100 -0.759 0.000 0.908 54 P CB 0.014 31.362 31.700 -0.587 0.000 1.893 55 V N 0.517 119.845 119.914 -0.978 0.000 2.392 55 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 55 V C 2.458 178.391 176.094 -0.269 0.000 1.059 55 V CA 2.407 64.318 62.300 -0.649 0.000 1.051 55 V CB -1.421 30.276 31.823 -0.210 0.000 0.658 55 V HN 0.298 nan 8.190 nan 0.000 0.455 56 A N -0.286 122.400 122.820 -0.223 0.000 1.969 56 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 56 A C 2.336 179.896 177.584 -0.040 0.000 1.169 56 A CA 1.076 53.064 52.037 -0.081 0.000 0.635 56 A CB -0.363 18.597 19.000 -0.066 0.000 0.810 56 A HN 0.394 nan 8.150 nan 0.000 0.445 57 R N -0.822 119.603 120.500 -0.125 0.000 2.115 57 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 57 R C 1.677 178.154 176.300 0.296 0.000 1.111 57 R CA 1.046 57.168 56.100 0.037 0.000 0.976 57 R CB -0.546 29.731 30.300 -0.039 0.000 0.870 57 R HN 0.800 nan 8.270 nan 0.000 0.445 58 W N 0.339 121.725 121.300 0.142 0.000 2.584 58 W HA 0.156 4.813 4.660 -0.005 0.000 0.264 58 W C 1.774 178.401 176.519 0.181 0.000 1.264 58 W CA -0.021 57.455 57.345 0.218 0.000 1.306 58 W CB -0.796 28.797 29.460 0.222 0.000 1.110 58 W HN -0.015 nan 8.180 nan 0.000 0.606 59 S N -0.346 115.540 115.700 0.311 0.000 2.503 59 S HA -0.039 4.431 4.470 -0.001 0.000 0.217 59 S C 0.438 175.115 174.600 0.128 0.000 0.999 59 S CA 0.328 58.649 58.200 0.201 0.000 0.914 59 S CB -0.127 63.162 63.200 0.147 0.000 0.782 59 S HN 0.133 nan 8.310 nan 0.000 0.520 60 N N 1.040 119.816 118.700 0.127 0.000 2.653 60 N HA 0.163 4.903 4.740 -0.001 0.000 0.261 60 N C -1.418 174.146 175.510 0.089 0.000 1.216 60 N CA -0.172 52.925 53.050 0.078 0.000 0.784 60 N CB 0.946 39.465 38.487 0.053 0.000 1.327 60 N HN -0.207 nan 8.380 nan 0.000 0.539 61 V N 3.761 123.709 119.914 0.056 0.000 2.485 61 V HA 0.116 4.235 4.120 -0.001 0.000 0.287 61 V C 0.776 176.874 176.094 0.006 0.000 1.022 61 V CA 0.470 62.780 62.300 0.017 0.000 1.067 61 V CB 1.212 32.946 31.823 -0.148 0.000 0.967 61 V HN 0.654 nan 8.190 nan 0.000 0.479 62 Q N 3.216 123.049 119.800 0.056 0.000 2.618 62 Q HA 0.453 4.793 4.340 -0.001 0.000 0.209 62 Q C 0.777 176.803 176.000 0.044 0.000 0.797 62 Q CA 0.983 56.814 55.803 0.047 0.000 0.888 62 Q CB 0.356 29.129 28.738 0.059 0.000 1.244 62 Q HN 1.111 nan 8.270 nan 0.000 0.626 63 S N -0.831 114.917 115.700 0.081 0.000 2.844 63 S HA 0.424 4.894 4.470 -0.001 0.000 0.836 63 S C 0.282 174.921 174.600 0.065 0.000 0.864 63 S CA 0.447 58.690 58.200 0.071 0.000 1.478 63 S CB -1.917 61.307 63.200 0.040 0.000 1.064 63 S HN 1.120 nan 8.310 nan 0.000 0.227 79 G N 0.173 108.940 108.800 -0.055 0.000 2.432 79 G HA2 0.369 4.329 3.960 -0.001 0.000 0.239 79 G HA3 0.369 4.329 3.960 -0.001 0.000 0.239 79 G C 0.060 174.930 174.900 -0.051 0.000 1.291 79 G CA -0.292 44.755 45.100 -0.087 0.000 0.863 79 G HN 0.594 nan 8.290 nan 0.000 0.560 80 N N 2.134 120.805 118.700 -0.048 0.000 2.589 80 N HA 0.078 4.818 4.740 -0.001 0.000 0.232 80 N C 0.896 176.396 175.510 -0.016 0.000 1.015 80 N CA -0.511 52.548 53.050 0.016 0.000 0.931 80 N CB 1.462 39.968 38.487 0.032 0.000 1.150 80 N HN 0.148 nan 8.380 nan 0.000 0.512 81 V N 4.573 124.510 119.914 0.038 0.000 3.041 81 V HA -0.055 4.064 4.120 -0.001 0.000 0.260 81 V C 1.831 178.018 176.094 0.154 0.000 1.105 81 V CA 0.760 63.062 62.300 0.004 0.000 1.125 81 V CB -0.359 31.472 31.823 0.013 0.000 0.730 81 V HN 0.567 nan 8.190 nan 0.000 0.479 82 L N 0.352 121.724 121.223 0.249 0.000 2.005 82 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 82 L C 2.446 179.316 176.870 -0.001 0.000 1.072 82 L CA 2.618 57.528 54.840 0.117 0.000 0.744 82 L CB -0.956 41.307 42.059 0.340 0.000 0.895 82 L HN 0.459 nan 8.230 nan 0.000 0.433 83 Q N -1.086 118.767 119.800 0.089 0.000 2.119 83 Q HA -0.233 4.107 4.340 -0.001 0.000 0.201 83 Q C 2.214 178.219 176.000 0.008 0.000 0.972 83 Q CA 1.953 57.810 55.803 0.090 0.000 0.847 83 Q CB -0.110 28.665 28.738 0.061 0.000 0.903 83 Q HN 0.555 nan 8.270 nan 0.000 0.433 84 M N -0.101 119.437 119.600 -0.104 0.000 2.080 84 M HA -0.236 4.243 4.480 -0.001 0.000 0.260 84 M C 2.412 178.693 176.300 -0.032 0.000 1.068 84 M CA 1.535 56.702 55.300 -0.222 0.000 1.109 84 M CB -0.322 31.872 32.600 -0.676 0.000 1.342 84 M HN 0.355 nan 8.290 nan 0.000 0.405 85 M N -0.403 119.144 119.600 -0.089 0.000 2.067 85 M HA -0.226 4.254 4.480 -0.001 0.000 0.260 85 M C 2.007 178.196 176.300 -0.186 0.000 1.069 85 M CA 2.103 57.319 55.300 -0.139 0.000 1.117 85 M CB -0.662 31.633 32.600 -0.509 0.000 1.334 85 M HN 0.251 nan 8.290 nan 0.000 0.407 86 Y N 0.695 120.913 120.300 -0.136 0.000 2.224 86 Y HA -0.237 4.313 4.550 -0.001 0.000 0.289 86 Y C 2.381 178.238 175.900 -0.071 0.000 1.146 86 Y CA 1.642 59.661 58.100 -0.135 0.000 1.182 86 Y CB -0.241 38.141 38.460 -0.129 0.000 0.983 86 Y HN 0.402 nan 8.280 nan 0.000 0.524 87 E N -0.001 120.275 120.200 0.127 0.000 2.152 87 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 87 E C 0.791 177.450 176.600 0.099 0.000 0.983 87 E CA 0.846 57.304 56.400 0.096 0.000 0.818 87 E CB 0.185 29.934 29.700 0.082 0.000 0.758 87 E HN 0.096 nan 8.360 nan 0.000 0.467 88 K N 0.110 120.595 120.400 0.142 0.000 3.050 88 K HA 0.127 4.447 4.320 -0.001 0.000 0.185 88 K C -2.333 174.334 176.600 0.112 0.000 1.147 88 K CA -1.212 55.157 56.287 0.137 0.000 0.916 88 K CB 1.101 33.723 32.500 0.203 0.000 1.119 88 K HN -0.176 nan 8.250 nan 0.000 0.605 89 P HA -0.213 nan 4.420 nan 0.000 0.220 89 P C 0.762 178.062 177.300 -0.000 0.000 1.148 89 P CA 1.157 64.259 63.100 0.004 0.000 0.803 89 P CB 0.308 31.983 31.700 -0.043 0.000 0.782 90 E N 0.164 120.350 120.200 -0.023 0.000 2.358 90 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 90 E C 1.955 178.489 176.600 -0.110 0.000 1.010 90 E CA 0.752 57.123 56.400 -0.048 0.000 0.856 90 E CB -0.453 29.219 29.700 -0.048 0.000 0.795 90 E HN 0.104 nan 8.360 nan 0.000 0.504 91 R N 0.190 120.581 120.500 -0.182 0.000 2.105 91 R HA 0.057 4.397 4.340 -0.001 0.000 0.214 91 R C 1.160 177.120 176.300 -0.566 0.000 1.091 91 R CA 1.232 57.049 56.100 -0.471 0.000 1.007 91 R CB -0.606 29.282 30.300 -0.687 0.000 0.912 91 R HN 0.243 nan 8.270 nan 0.000 0.450 92 W N 0.306 121.613 121.300 0.011 0.000 3.103 92 W HA 0.221 4.880 4.660 -0.002 0.000 0.325 92 W C 2.033 178.574 176.519 0.036 0.000 1.170 92 W CA 0.306 57.666 57.345 0.024 0.000 1.712 92 W CB 0.263 29.723 29.460 0.001 0.000 1.068 92 W HN 0.146 nan 8.180 nan 0.000 0.592 93 S N 0.526 116.328 115.700 0.170 0.000 2.359 93 S HA -0.305 4.164 4.470 -0.001 0.000 0.224 93 S C 1.747 176.419 174.600 0.120 0.000 1.035 93 S CA 1.313 59.577 58.200 0.106 0.000 1.018 93 S CB -1.077 62.146 63.200 0.039 0.000 0.876 93 S HN 0.333 nan 8.310 nan 0.000 0.448 94 F N 2.876 122.830 119.950 0.008 0.000 2.134 94 F HA -0.065 4.463 4.527 0.002 0.000 0.299 94 F C 2.414 178.197 175.800 -0.027 0.000 1.097 94 F CA 1.977 59.958 58.000 -0.032 0.000 1.264 94 F CB -0.969 38.019 39.000 -0.021 0.000 1.001 94 F HN 0.195 nan 8.300 nan 0.000 0.479 95 T N 0.858 115.527 114.554 0.192 0.000 2.684 95 T HA -0.248 4.102 4.350 -0.001 0.000 0.267 95 T C 1.671 176.359 174.700 -0.020 0.000 1.036 95 T CA 1.803 63.985 62.100 0.136 0.000 1.148 95 T CB -0.883 68.244 68.868 0.432 0.000 0.863 95 T HN 0.396 nan 8.240 nan 0.000 0.436 96 F N 2.085 121.994 119.950 -0.068 0.000 2.095 96 F HA -0.183 4.345 4.527 0.003 0.000 0.298 96 F C 2.579 178.188 175.800 -0.319 0.000 1.104 96 F CA 1.328 59.211 58.000 -0.195 0.000 1.232 96 F CB -0.272 38.589 39.000 -0.230 0.000 0.987 96 F HN 0.004 nan 8.300 nan 0.000 0.475 97 Q N -0.072 119.585 119.800 -0.238 0.000 2.084 97 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 97 Q C 2.440 178.193 176.000 -0.411 0.000 0.978 97 Q CA 2.333 57.923 55.803 -0.356 0.000 0.844 97 Q CB -1.458 26.938 28.738 -0.570 0.000 0.898 97 Q HN 0.619 nan 8.270 nan 0.000 0.426 98 T N -2.125 112.048 114.554 -0.635 0.000 2.777 98 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 98 T C 1.853 176.346 174.700 -0.344 0.000 1.040 98 T CA 1.145 62.715 62.100 -0.883 0.000 1.141 98 T CB -0.560 67.606 68.868 -1.169 0.000 0.868 98 T HN 0.199 nan 8.240 nan 0.000 0.444 99 Y N 2.426 122.464 120.300 -0.436 0.000 2.220 99 Y HA 0.316 4.869 4.550 0.004 0.000 0.291 99 Y C 2.765 178.475 175.900 -0.317 0.000 1.129 99 Y CA 0.448 58.367 58.100 -0.301 0.000 1.161 99 Y CB -0.989 37.267 38.460 -0.340 0.000 0.997 99 Y HN 0.309 nan 8.280 nan 0.000 0.522 100 A N -1.235 121.116 122.820 -0.781 0.000 1.930 100 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 100 A C 2.503 179.942 177.584 -0.242 0.000 1.175 100 A CA 1.561 53.044 52.037 -0.922 0.000 0.627 100 A CB -1.657 16.366 19.000 -1.629 0.000 0.815 100 A HN 0.639 nan 8.150 nan 0.000 0.443 101 C N -1.127 118.104 119.300 -0.116 0.000 2.466 101 C HA 0.018 4.477 4.460 -0.001 0.000 0.278 101 C C 2.483 177.555 174.990 0.136 0.000 1.288 101 C CA 1.124 60.215 59.018 0.121 0.000 1.722 101 C CB -1.285 26.673 27.740 0.364 0.000 2.017 101 C HN 0.603 nan 8.230 nan 0.000 0.488 102 L N 2.111 123.460 121.223 0.210 0.000 2.017 102 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 102 L C 2.805 179.670 176.870 -0.009 0.000 1.073 102 L CA 3.002 57.925 54.840 0.138 0.000 0.745 102 L CB -1.002 41.203 42.059 0.244 0.000 0.894 102 L HN 0.539 nan 8.230 nan 0.000 0.432 103 S N -0.887 114.750 115.700 -0.105 0.000 2.399 103 S HA -0.246 4.223 4.470 -0.001 0.000 0.231 103 S C 2.215 176.783 174.600 -0.053 0.000 1.022 103 S CA 1.145 59.270 58.200 -0.125 0.000 0.983 103 S CB -0.671 62.391 63.200 -0.230 0.000 0.803 103 S HN 0.592 nan 8.310 nan 0.000 0.480 104 R N 0.918 121.419 120.500 0.001 0.000 2.062 104 R HA 0.139 4.479 4.340 -0.001 0.000 0.229 104 R C 2.310 178.539 176.300 -0.119 0.000 1.128 104 R CA 1.320 57.406 56.100 -0.023 0.000 0.960 104 R CB -0.399 29.931 30.300 0.050 0.000 0.855 104 R HN 0.479 nan 8.270 nan 0.000 0.432 105 I N 0.649 121.154 120.570 -0.107 0.000 2.127 105 I HA -0.323 3.847 4.170 -0.001 0.000 0.241 105 I C 2.657 178.695 176.117 -0.132 0.000 1.075 105 I CA 1.485 62.697 61.300 -0.147 0.000 1.334 105 I CB -0.330 37.586 38.000 -0.141 0.000 1.040 105 I HN 0.233 nan 8.210 nan 0.000 0.405 106 R N 0.539 120.984 120.500 -0.091 0.000 2.096 106 R HA -0.202 4.137 4.340 -0.001 0.000 0.240 106 R C 2.407 178.658 176.300 -0.082 0.000 1.139 106 R CA 1.745 57.803 56.100 -0.071 0.000 0.952 106 R CB -0.515 29.759 30.300 -0.044 0.000 0.854 106 R HN 0.417 nan 8.270 nan 0.000 0.436 107 A N 0.857 123.617 122.820 -0.100 0.000 1.898 107 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 107 A C 2.034 179.544 177.584 -0.125 0.000 1.181 107 A CA 1.200 53.178 52.037 -0.099 0.000 0.620 107 A CB -0.323 18.611 19.000 -0.109 0.000 0.819 107 A HN 0.353 nan 8.150 nan 0.000 0.442 108 Q N -0.596 119.067 119.800 -0.229 0.000 2.123 108 Q HA 0.008 4.347 4.340 -0.001 0.000 0.199 108 Q C 2.069 177.977 176.000 -0.153 0.000 0.966 108 Q CA 1.133 56.712 55.803 -0.372 0.000 0.845 108 Q CB -0.241 27.999 28.738 -0.830 0.000 0.907 108 Q HN 0.657 nan 8.270 nan 0.000 0.439 109 L N 0.100 121.252 121.223 -0.119 0.000 2.056 109 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 109 L C 2.466 179.323 176.870 -0.021 0.000 1.078 109 L CA 0.955 55.763 54.840 -0.054 0.000 0.749 109 L CB -0.502 41.518 42.059 -0.066 0.000 0.901 109 L HN 0.209 nan 8.230 nan 0.000 0.433 110 A N -1.035 121.769 122.820 -0.027 0.000 1.972 110 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 110 A C 2.466 180.059 177.584 0.015 0.000 1.169 110 A CA 1.855 53.888 52.037 -0.007 0.000 0.635 110 A CB -0.536 18.457 19.000 -0.013 0.000 0.810 110 A HN 0.346 nan 8.150 nan 0.000 0.446 111 S N -0.358 115.360 115.700 0.030 0.000 2.419 111 S HA -0.066 4.404 4.470 -0.001 0.000 0.235 111 S C 1.682 176.332 174.600 0.083 0.000 1.019 111 S CA 1.172 59.417 58.200 0.074 0.000 0.982 111 S CB -0.381 62.900 63.200 0.136 0.000 0.789 111 S HN 0.547 nan 8.310 nan 0.000 0.490 112 L N 0.963 122.229 121.223 0.072 0.000 2.179 112 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 112 L C 1.551 178.442 176.870 0.036 0.000 1.096 112 L CA 0.686 55.563 54.840 0.062 0.000 0.779 112 L CB -1.031 41.062 42.059 0.057 0.000 0.922 112 L HN 0.411 nan 8.230 nan 0.000 0.443 119 A N -0.311 122.516 122.820 0.012 0.000 2.309 119 A HA 0.851 5.171 4.320 -0.001 0.000 0.317 119 A C 1.077 178.666 177.584 0.008 0.000 1.134 119 A CA -0.029 52.016 52.037 0.012 0.000 0.866 119 A CB 1.679 20.695 19.000 0.027 0.000 1.329 119 A HN 0.340 nan 8.150 nan 0.000 0.477 120 E N -0.174 120.029 120.200 0.005 0.000 2.057 120 E HA 0.022 4.372 4.350 -0.001 0.000 0.190 120 E C -0.187 176.419 176.600 0.011 0.000 0.969 120 E CA 0.759 57.161 56.400 0.003 0.000 0.812 120 E CB 0.053 29.750 29.700 -0.005 0.000 0.777 120 E HN 0.548 nan 8.360 nan 0.000 0.455 121 K N 2.070 122.485 120.400 0.024 0.000 2.800 121 K HA 0.312 4.632 4.320 -0.001 0.000 0.185 121 K C -2.542 174.111 176.600 0.088 0.000 1.082 121 K CA -1.632 54.683 56.287 0.047 0.000 0.978 121 K CB 1.670 34.207 32.500 0.061 0.000 1.364 121 K HN 0.120 nan 8.250 nan 0.000 0.592 122 P HA 0.122 nan 4.420 nan 0.000 0.276 122 P C -0.390 176.922 177.300 0.020 0.000 1.235 122 P CA -0.290 62.851 63.100 0.069 0.000 0.772 122 P CB 1.315 33.032 31.700 0.029 0.000 0.871 123 V N 4.785 124.718 119.914 0.032 0.000 2.531 123 V HA 0.282 4.402 4.120 -0.001 0.000 0.301 123 V C -0.181 175.681 176.094 -0.387 0.000 1.034 123 V CA -0.753 61.371 62.300 -0.294 0.000 0.865 123 V CB 1.969 33.444 31.823 -0.580 0.000 0.995 123 V HN 0.375 nan 8.190 nan 0.000 0.424 124 L N 5.516 126.454 121.223 -0.475 0.000 2.287 124 L HA 0.648 4.988 4.340 -0.001 0.000 0.287 124 L C -0.974 175.544 176.870 -0.587 0.000 1.022 124 L CA -0.063 54.566 54.840 -0.352 0.000 0.814 124 L CB 0.934 42.878 42.059 -0.192 0.000 1.217 124 L HN 0.472 nan 8.230 nan 0.000 0.420 125 F N 5.510 125.390 119.950 -0.118 0.000 2.361 125 F HA 0.409 4.941 4.527 0.007 0.000 0.364 125 F C -0.012 175.867 175.800 0.131 0.000 1.120 125 F CA -0.288 57.661 58.000 -0.086 0.000 1.102 125 F CB 0.475 39.446 39.000 -0.049 0.000 1.183 125 F HN 0.269 nan 8.300 nan 0.000 0.476 126 F N 1.953 122.032 119.950 0.214 0.000 2.438 126 F HA 0.162 4.669 4.527 -0.034 0.000 0.356 126 F C 0.834 176.761 175.800 0.210 0.000 1.099 126 F CA -0.914 57.196 58.000 0.182 0.000 1.185 126 F CB 0.749 39.846 39.000 0.163 0.000 1.115 126 F HN 0.452 nan 8.300 nan 0.000 0.526 127 E N 6.087 126.512 120.200 0.376 0.000 2.029 127 E HA 0.124 4.474 4.350 -0.001 0.000 0.276 127 E C -0.108 176.676 176.600 0.306 0.000 1.163 127 E CA -0.158 56.418 56.400 0.293 0.000 0.909 127 E CB 0.288 30.114 29.700 0.209 0.000 1.046 127 E HN 0.608 nan 8.360 nan 0.000 0.406 128 R N 0.918 121.630 120.500 0.355 0.000 3.672 128 R HA -0.201 4.138 4.340 -0.001 0.000 0.560 128 R C -0.586 175.941 176.300 0.378 0.000 0.241 128 R CA 1.086 57.420 56.100 0.391 0.000 1.736 128 R CB -1.380 29.156 30.300 0.393 0.000 0.986 128 R HN 0.734 nan 8.270 nan 0.000 0.574 129 S N -1.685 114.240 115.700 0.376 0.000 2.685 129 S HA 0.490 4.960 4.470 -0.001 0.000 0.282 129 S C 0.937 175.628 174.600 0.153 0.000 1.159 129 S CA -0.442 57.938 58.200 0.299 0.000 0.833 129 S CB 1.919 65.425 63.200 0.510 0.000 1.151 129 S HN 0.925 nan 8.310 nan 0.000 0.485 130 V N -0.853 119.011 119.914 -0.084 0.000 2.594 130 V HA -0.096 4.024 4.120 -0.001 0.000 0.253 130 V C 1.777 177.904 176.094 0.054 0.000 1.069 130 V CA 1.374 63.629 62.300 -0.076 0.000 1.082 130 V CB -1.894 29.763 31.823 -0.276 0.000 0.680 130 V HN 0.859 nan 8.190 nan 0.000 0.469 131 Y N 2.742 123.239 120.300 0.328 0.000 2.220 131 Y HA -0.119 4.430 4.550 -0.002 0.000 0.291 131 Y C 3.095 179.013 175.900 0.030 0.000 1.129 131 Y CA 1.569 59.801 58.100 0.219 0.000 1.161 131 Y CB -0.736 37.803 38.460 0.132 0.000 0.997 131 Y HN 0.424 nan 8.280 nan 0.000 0.522 132 S N -0.401 115.450 115.700 0.251 0.000 2.402 132 S HA -0.178 4.292 4.470 -0.001 0.000 0.229 132 S C 1.466 176.252 174.600 0.310 0.000 1.021 132 S CA 1.178 59.501 58.200 0.205 0.000 0.974 132 S CB -0.465 62.986 63.200 0.419 0.000 0.800 132 S HN 0.341 nan 8.310 nan 0.000 0.484 133 D N 1.963 122.554 120.400 0.318 0.000 2.126 133 D HA -0.174 4.466 4.640 -0.001 0.000 0.190 133 D C 2.094 178.531 176.300 0.228 0.000 1.001 133 D CA 1.676 55.855 54.000 0.297 0.000 0.841 133 D CB -0.291 40.675 40.800 0.276 0.000 0.949 133 D HN 0.550 nan 8.370 nan 0.000 0.446 134 R N -0.935 119.610 120.500 0.075 0.000 2.066 134 R HA -0.050 4.289 4.340 -0.001 0.000 0.224 134 R C 2.103 178.261 176.300 -0.236 0.000 1.122 134 R CA 0.760 56.758 56.100 -0.169 0.000 0.974 134 R CB -0.194 29.552 30.300 -0.923 0.000 0.871 134 R HN 0.215 nan 8.270 nan 0.000 0.435 135 Y N -0.287 119.976 120.300 -0.062 0.000 2.523 135 Y HA 0.086 4.633 4.550 -0.004 0.000 0.279 135 Y C 1.503 177.280 175.900 -0.205 0.000 1.139 135 Y CA -0.223 57.777 58.100 -0.167 0.000 1.296 135 Y CB 0.527 38.742 38.460 -0.409 0.000 1.045 135 Y HN 0.097 nan 8.280 nan 0.000 0.538 136 I N -2.303 118.215 120.570 -0.087 0.000 3.523 136 I HA -0.015 4.155 4.170 -0.001 0.000 0.244 136 I C 1.661 177.647 176.117 -0.219 0.000 1.110 136 I CA 0.424 61.591 61.300 -0.221 0.000 1.517 136 I CB -1.458 36.295 38.000 -0.413 0.000 1.505 136 I HN 0.012 nan 8.210 nan 0.000 0.460 137 F N 2.050 121.995 119.950 -0.009 0.000 2.051 137 F HA -0.085 4.441 4.527 -0.001 0.000 0.296 137 F C 2.756 178.525 175.800 -0.051 0.000 1.122 137 F CA 1.960 59.958 58.000 -0.003 0.000 1.201 137 F CB -0.857 38.175 39.000 0.053 0.000 0.978 137 F HN 0.046 nan 8.300 nan 0.000 0.472 138 A N -0.998 121.889 122.820 0.111 0.000 1.898 138 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 138 A C 2.308 179.805 177.584 -0.145 0.000 1.181 138 A CA 1.904 53.911 52.037 -0.049 0.000 0.620 138 A CB -1.280 17.589 19.000 -0.218 0.000 0.819 138 A HN 0.344 nan 8.150 nan 0.000 0.442 139 S N 0.163 115.789 115.700 -0.123 0.000 2.359 139 S HA -0.260 4.210 4.470 -0.001 0.000 0.223 139 S C 2.135 176.585 174.600 -0.249 0.000 1.039 139 S CA 1.787 59.800 58.200 -0.312 0.000 1.042 139 S CB -0.672 62.511 63.200 -0.029 0.000 0.915 139 S HN 0.739 nan 8.310 nan 0.000 0.439 140 N N 0.466 119.081 118.700 -0.142 0.000 2.104 140 N HA -0.118 4.622 4.740 -0.001 0.000 0.190 140 N C 1.921 177.379 175.510 -0.087 0.000 1.024 140 N CA 1.584 54.563 53.050 -0.118 0.000 0.853 140 N CB -0.275 38.123 38.487 -0.148 0.000 1.008 140 N HN 0.458 nan 8.380 nan 0.000 0.424 141 L N -0.201 120.992 121.223 -0.049 0.000 2.141 141 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 141 L C 2.467 179.288 176.870 -0.082 0.000 1.094 141 L CA 0.909 55.742 54.840 -0.012 0.000 0.763 141 L CB -0.595 41.480 42.059 0.027 0.000 0.908 141 L HN 0.263 nan 8.230 nan 0.000 0.437 142 Y N 1.086 121.179 120.300 -0.345 0.000 2.200 142 Y HA -0.220 4.331 4.550 0.000 0.000 0.290 142 Y C 2.352 178.046 175.900 -0.344 0.000 1.137 142 Y CA 1.543 59.370 58.100 -0.454 0.000 1.163 142 Y CB -0.164 37.662 38.460 -1.057 0.000 0.988 142 Y HN 0.164 nan 8.280 nan 0.000 0.518 143 E N -0.475 119.436 120.200 -0.482 0.000 2.204 143 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 143 E C 1.728 178.143 176.600 -0.308 0.000 0.990 143 E CA 1.303 57.440 56.400 -0.439 0.000 0.821 143 E CB -0.098 29.466 29.700 -0.227 0.000 0.750 143 E HN 0.362 nan 8.360 nan 0.000 0.477 144 S N 0.174 115.751 115.700 -0.206 0.000 2.605 144 S HA 0.036 4.505 4.470 -0.001 0.000 0.217 144 S C -0.055 174.472 174.600 -0.122 0.000 0.958 144 S CA -0.002 58.127 58.200 -0.118 0.000 0.919 144 S CB 0.084 63.271 63.200 -0.022 0.000 0.780 144 S HN 0.256 nan 8.310 nan 0.000 0.507 145 E N 0.071 120.155 120.200 -0.193 0.000 2.971 145 E HA -0.191 4.158 4.350 -0.001 0.000 0.278 145 E C 0.643 177.201 176.600 -0.071 0.000 1.009 145 E CA 0.683 56.995 56.400 -0.147 0.000 0.862 145 E CB -2.063 27.561 29.700 -0.126 0.000 1.436 145 E HN 0.417 nan 8.360 nan 0.000 0.434 146 S N -0.625 115.046 115.700 -0.049 0.000 2.461 146 S HA 0.048 4.518 4.470 -0.001 0.000 0.228 146 S C 0.838 175.447 174.600 0.016 0.000 1.005 146 S CA 0.694 58.885 58.200 -0.015 0.000 0.942 146 S CB 0.167 63.366 63.200 -0.001 0.000 0.776 146 S HN 0.227 nan 8.310 nan 0.000 0.514 147 M N 2.502 122.131 119.600 0.048 0.000 2.383 147 M HA 0.324 4.803 4.480 -0.001 0.000 0.325 147 M C -0.489 175.917 176.300 0.175 0.000 1.092 147 M CA -0.784 54.596 55.300 0.132 0.000 0.961 147 M CB 1.793 34.522 32.600 0.216 0.000 1.672 147 M HN 0.137 nan 8.290 nan 0.000 0.438 148 N N 1.443 120.230 118.700 0.144 0.000 2.418 148 N HA 0.298 5.038 4.740 -0.001 0.000 0.283 148 N C 0.768 176.449 175.510 0.285 0.000 1.267 148 N CA 0.252 53.401 53.050 0.164 0.000 0.975 148 N CB -0.008 38.517 38.487 0.064 0.000 1.167 148 N HN 0.620 nan 8.380 nan 0.000 0.581 149 E N -0.953 119.403 120.200 0.260 0.000 2.110 149 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 149 E C 1.763 178.467 176.600 0.174 0.000 0.988 149 E CA 2.090 58.663 56.400 0.287 0.000 0.804 149 E CB -1.717 28.111 29.700 0.213 0.000 0.745 149 E HN 0.738 nan 8.360 nan 0.000 0.458 150 T N 0.397 115.008 114.554 0.095 0.000 2.701 150 T HA -0.104 4.246 4.350 -0.001 0.000 0.263 150 T C 1.948 176.654 174.700 0.010 0.000 1.040 150 T CA 1.240 63.354 62.100 0.022 0.000 1.147 150 T CB -0.249 68.602 68.868 -0.029 0.000 0.865 150 T HN 0.608 nan 8.240 nan 0.000 0.426 151 E N 0.148 120.349 120.200 0.003 0.000 2.070 151 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 151 E C 1.956 178.757 176.600 0.336 0.000 1.004 151 E CA 1.181 57.584 56.400 0.005 0.000 0.805 151 E CB -0.189 29.540 29.700 0.049 0.000 0.744 151 E HN 0.629 nan 8.360 nan 0.000 0.451 152 W N 1.354 122.694 121.300 0.066 0.000 2.379 152 W HA -0.185 4.475 4.660 -0.000 0.000 0.307 152 W C 1.906 178.430 176.519 0.009 0.000 1.200 152 W CA 1.538 58.869 57.345 -0.024 0.000 1.297 152 W CB -0.094 29.101 29.460 -0.443 0.000 1.140 152 W HN 0.049 nan 8.180 nan 0.000 0.507 153 T N 1.937 116.460 114.554 -0.052 0.000 2.684 153 T HA -0.260 4.090 4.350 -0.001 0.000 0.267 153 T C 1.728 176.393 174.700 -0.057 0.000 1.036 153 T CA 2.207 64.224 62.100 -0.139 0.000 1.148 153 T CB -0.543 68.295 68.868 -0.050 0.000 0.863 153 T HN 0.148 nan 8.240 nan 0.000 0.436 154 I N -0.288 120.321 120.570 0.064 0.000 2.179 154 I HA -0.167 4.003 4.170 -0.001 0.000 0.242 154 I C 2.255 178.531 176.117 0.264 0.000 1.088 154 I CA 1.407 62.797 61.300 0.150 0.000 1.357 154 I CB -0.390 37.681 38.000 0.118 0.000 1.051 154 I HN 0.202 nan 8.210 nan 0.000 0.409 155 Y N 1.756 122.208 120.300 0.253 0.000 2.097 155 Y HA -0.355 4.195 4.550 0.000 0.000 0.282 155 Y C 2.657 178.581 175.900 0.040 0.000 1.152 155 Y CA 1.883 60.048 58.100 0.109 0.000 1.136 155 Y CB -0.451 38.057 38.460 0.079 0.000 0.975 155 Y HN 0.177 nan 8.280 nan 0.000 0.498 156 Q N -0.454 119.170 119.800 -0.293 0.000 2.061 156 Q HA -0.265 4.074 4.340 -0.001 0.000 0.204 156 Q C 1.978 177.872 176.000 -0.176 0.000 0.984 156 Q CA 1.931 57.484 55.803 -0.418 0.000 0.846 156 Q CB -0.387 27.979 28.738 -0.620 0.000 0.902 156 Q HN 0.545 nan 8.270 nan 0.000 0.421 157 D N -0.379 119.971 120.400 -0.082 0.000 2.123 157 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 157 D C 1.444 177.796 176.300 0.087 0.000 0.992 157 D CA 1.227 55.231 54.000 0.007 0.000 0.833 157 D CB -0.181 40.628 40.800 0.015 0.000 0.954 157 D HN 0.363 nan 8.370 nan 0.000 0.455 158 W N 0.306 121.538 121.300 -0.113 0.000 2.379 158 W HA -0.178 4.487 4.660 0.007 0.000 0.307 158 W C 2.533 178.981 176.519 -0.118 0.000 1.200 158 W CA 1.778 59.067 57.345 -0.094 0.000 1.297 158 W CB -0.518 28.877 29.460 -0.108 0.000 1.140 158 W HN 0.086 nan 8.180 nan 0.000 0.507 159 H N 0.481 119.546 119.070 -0.007 0.000 2.319 159 H HA -0.180 4.379 4.556 0.005 0.000 0.299 159 H C 1.627 176.845 175.328 -0.183 0.000 1.092 159 H CA 2.371 58.302 56.048 -0.196 0.000 1.302 159 H CB -0.497 29.011 29.762 -0.423 0.000 1.373 159 H HN 0.088 nan 8.280 nan 0.000 0.497 160 D N -0.042 120.386 120.400 0.047 0.000 2.127 160 D HA -0.205 4.435 4.640 -0.001 0.000 0.190 160 D C 2.082 178.366 176.300 -0.026 0.000 1.000 160 D CA 1.307 55.331 54.000 0.041 0.000 0.839 160 D CB -0.951 39.882 40.800 0.055 0.000 0.955 160 D HN 0.474 nan 8.370 nan 0.000 0.446 161 W N 0.372 121.549 121.300 -0.206 0.000 2.358 161 W HA -0.154 4.514 4.660 0.014 0.000 0.303 161 W C 2.436 178.754 176.519 -0.335 0.000 1.208 161 W CA 1.192 58.397 57.345 -0.232 0.000 1.274 161 W CB -0.305 29.021 29.460 -0.224 0.000 1.138 161 W HN -0.100 nan 8.180 nan 0.000 0.515 162 M N 0.688 120.126 119.600 -0.271 0.000 2.117 162 M HA -0.211 4.269 4.480 -0.001 0.000 0.262 162 M C 1.857 177.868 176.300 -0.483 0.000 1.065 162 M CA 2.056 57.059 55.300 -0.494 0.000 1.114 162 M CB -0.909 31.136 32.600 -0.926 0.000 1.361 162 M HN 0.004 nan 8.290 nan 0.000 0.408 163 N N -0.093 118.338 118.700 -0.448 0.000 2.216 163 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 163 N C 1.503 176.863 175.510 -0.250 0.000 1.017 163 N CA 1.793 54.641 53.050 -0.337 0.000 0.861 163 N CB -0.621 37.684 38.487 -0.303 0.000 0.986 163 N HN 0.566 nan 8.380 nan 0.000 0.428 164 N N -0.026 118.514 118.700 -0.266 0.000 2.381 164 N HA -0.094 4.646 4.740 -0.001 0.000 0.182 164 N C 1.678 176.962 175.510 -0.377 0.000 1.025 164 N CA 1.134 54.029 53.050 -0.259 0.000 0.888 164 N CB -0.386 37.965 38.487 -0.227 0.000 0.965 164 N HN 0.275 nan 8.380 nan 0.000 0.438 165 Q N -2.152 117.313 119.800 -0.557 0.000 2.324 165 Q HA 0.241 4.581 4.340 -0.001 0.000 0.207 165 Q C 1.414 177.176 176.000 -0.396 0.000 0.928 165 Q CA 1.376 56.811 55.803 -0.613 0.000 0.890 165 Q CB -0.021 28.053 28.738 -1.106 0.000 1.001 165 Q HN 0.853 nan 8.270 nan 0.000 0.517 166 F N -1.051 118.690 119.950 -0.348 0.000 2.798 166 F HA 0.510 5.037 4.527 -0.001 0.000 0.328 166 F C 1.726 177.415 175.800 -0.184 0.000 1.098 166 F CA 0.322 58.177 58.000 -0.242 0.000 1.172 166 F CB 0.186 39.046 39.000 -0.234 0.000 1.072 166 F HN 0.181 nan 8.300 nan 0.000 0.555 167 G N -1.170 107.521 108.800 -0.182 0.000 2.986 167 G HA2 0.309 4.268 3.960 -0.001 0.000 0.213 167 G HA3 0.309 4.268 3.960 -0.001 0.000 0.213 167 G C 1.409 176.277 174.900 -0.054 0.000 1.156 167 G CA 1.514 46.545 45.100 -0.116 0.000 0.763 167 G HN 0.801 nan 8.290 nan 0.000 0.547 168 Q N 0.997 120.749 119.800 -0.080 0.000 2.152 168 Q HA -0.185 4.154 4.340 -0.001 0.000 0.206 168 Q C 2.607 178.578 176.000 -0.048 0.000 0.985 168 Q CA 2.452 58.214 55.803 -0.068 0.000 0.863 168 Q CB -1.066 27.619 28.738 -0.088 0.000 0.904 168 Q HN 0.855 nan 8.270 nan 0.000 0.422 169 S N -1.194 114.484 115.700 -0.036 0.000 2.650 169 S HA 0.281 4.750 4.470 -0.001 0.000 0.219 169 S C 1.285 175.916 174.600 0.051 0.000 0.960 169 S CA 0.471 58.666 58.200 -0.008 0.000 0.925 169 S CB -0.021 63.170 63.200 -0.014 0.000 0.775 169 S HN 0.586 nan 8.310 nan 0.000 0.525 170 L N 0.744 122.014 121.223 0.078 0.000 2.808 170 L HA 0.394 4.733 4.340 -0.001 0.000 0.246 170 L C 1.125 178.159 176.870 0.273 0.000 1.153 170 L CA 0.094 55.059 54.840 0.207 0.000 0.956 170 L CB -0.592 41.545 42.059 0.130 0.000 1.270 170 L HN 0.454 nan 8.230 nan 0.000 0.528 171 E N 1.876 122.160 120.200 0.140 0.000 2.452 171 E HA 0.220 4.570 4.350 -0.001 0.000 0.261 171 E C -0.117 176.601 176.600 0.197 0.000 0.987 171 E CA 0.075 56.539 56.400 0.107 0.000 0.926 171 E CB 0.061 29.562 29.700 -0.331 0.000 0.934 171 E HN 0.299 nan 8.360 nan 0.000 0.452 172 L N 2.359 123.842 121.223 0.432 0.000 2.371 172 L HA 0.221 4.560 4.340 -0.001 0.000 0.272 172 L C 0.759 177.748 176.870 0.198 0.000 1.124 172 L CA -0.569 54.451 54.840 0.300 0.000 0.816 172 L CB 1.097 43.372 42.059 0.361 0.000 1.129 172 L HN 0.718 nan 8.230 nan 0.000 0.448 173 D N 1.623 122.053 120.400 0.050 0.000 2.354 173 D HA 0.168 4.807 4.640 -0.001 0.000 0.209 173 D C 0.663 176.964 176.300 0.002 0.000 1.015 173 D CA 0.450 54.450 54.000 -0.000 0.000 0.867 173 D CB 1.184 41.932 40.800 -0.087 0.000 0.933 173 D HN 0.732 nan 8.370 nan 0.000 0.520 174 G N 0.254 109.086 108.800 0.053 0.000 2.547 174 G HA2 0.506 4.466 3.960 -0.001 0.000 0.291 174 G HA3 0.506 4.466 3.960 -0.001 0.000 0.291 174 G C -1.716 173.293 174.900 0.182 0.000 1.471 174 G CA -0.703 44.490 45.100 0.155 0.000 0.798 174 G HN -0.013 nan 8.290 nan 0.000 0.504 175 I N 0.549 121.241 120.570 0.203 0.000 2.582 175 I HA 0.474 4.644 4.170 -0.001 0.000 0.292 175 I C -0.627 175.473 176.117 -0.027 0.000 1.066 175 I CA -0.847 60.489 61.300 0.060 0.000 1.053 175 I CB 2.389 40.318 38.000 -0.117 0.000 1.241 175 I HN 0.246 nan 8.210 nan 0.000 0.421 176 I N 5.768 126.337 120.570 -0.002 0.000 2.362 176 I HA 0.231 4.401 4.170 -0.001 0.000 0.289 176 I C -1.173 174.919 176.117 -0.041 0.000 0.994 176 I CA -0.796 60.434 61.300 -0.116 0.000 1.158 176 I CB 1.462 39.432 38.000 -0.048 0.000 1.315 176 I HN 0.431 nan 8.210 nan 0.000 0.451 177 Y N 7.819 127.963 120.300 -0.260 0.000 2.369 177 Y HA 0.468 5.017 4.550 -0.001 0.000 0.337 177 Y C -0.876 174.868 175.900 -0.259 0.000 0.961 177 Y CA -1.463 56.507 58.100 -0.216 0.000 1.186 177 Y CB 0.760 39.079 38.460 -0.234 0.000 1.139 177 Y HN 0.358 nan 8.280 nan 0.000 0.494 178 L N 7.114 128.206 121.223 -0.219 0.000 2.295 178 L HA 0.315 4.655 4.340 -0.001 0.000 0.288 178 L C 0.125 176.684 176.870 -0.519 0.000 1.079 178 L CA -0.138 54.442 54.840 -0.434 0.000 0.830 178 L CB 0.681 42.524 42.059 -0.360 0.000 1.200 178 L HN 0.569 nan 8.230 nan 0.000 0.438 179 Q N 3.326 122.696 119.800 -0.717 0.000 2.303 179 Q HA 0.650 4.989 4.340 -0.001 0.000 0.257 179 Q C -1.067 174.763 176.000 -0.284 0.000 0.941 179 Q CA -0.445 54.938 55.803 -0.699 0.000 0.931 179 Q CB 1.739 29.960 28.738 -0.861 0.000 1.215 179 Q HN 0.757 nan 8.270 nan 0.000 0.437 180 A N 2.752 125.497 122.820 -0.126 0.000 2.475 180 A HA 0.582 4.902 4.320 -0.001 0.000 0.301 180 A C -0.268 177.290 177.584 -0.042 0.000 1.059 180 A CA -0.627 51.375 52.037 -0.058 0.000 0.710 180 A CB 1.417 20.399 19.000 -0.030 0.000 1.288 180 A HN 0.807 nan 8.150 nan 0.000 0.408 181 T N 0.105 114.608 114.554 -0.084 0.000 2.856 181 T HA 0.334 4.683 4.350 -0.001 0.000 0.306 181 T C -1.759 172.814 174.700 -0.211 0.000 1.062 181 T CA -0.671 61.306 62.100 -0.206 0.000 1.083 181 T CB 0.347 69.132 68.868 -0.139 0.000 0.984 181 T HN 0.271 nan 8.240 nan 0.000 0.542 182 P HA -0.119 nan 4.420 nan 0.000 0.216 182 P C 1.558 178.781 177.300 -0.128 0.000 1.150 182 P CA 1.186 64.177 63.100 -0.181 0.000 0.843 182 P CB 0.048 31.644 31.700 -0.174 0.000 0.787 183 E N -1.088 119.050 120.200 -0.103 0.000 2.077 183 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 183 E C 1.883 178.486 176.600 0.005 0.000 0.989 183 E CA 1.453 57.823 56.400 -0.051 0.000 0.800 183 E CB -0.768 28.949 29.700 0.028 0.000 0.746 183 E HN 0.289 nan 8.360 nan 0.000 0.452 184 T N 0.931 115.487 114.554 0.003 0.000 2.674 184 T HA -0.163 4.187 4.350 -0.001 0.000 0.265 184 T C 2.195 176.892 174.700 -0.004 0.000 1.039 184 T CA 1.219 63.339 62.100 0.033 0.000 1.150 184 T CB -0.440 68.434 68.868 0.010 0.000 0.864 184 T HN 0.274 nan 8.240 nan 0.000 0.427 185 C N 1.208 120.482 119.300 -0.044 0.000 2.393 185 C HA -0.049 4.410 4.460 -0.001 0.000 0.276 185 C C 2.672 177.571 174.990 -0.151 0.000 1.215 185 C CA 0.329 59.313 59.018 -0.056 0.000 1.743 185 C CB -1.430 26.291 27.740 -0.032 0.000 2.044 185 C HN 0.509 nan 8.230 nan 0.000 0.464 186 L N 0.126 121.190 121.223 -0.265 0.000 2.042 186 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 186 L C 2.786 179.182 176.870 -0.790 0.000 1.076 186 L CA 1.937 56.441 54.840 -0.560 0.000 0.749 186 L CB -0.842 40.849 42.059 -0.614 0.000 0.893 186 L HN 0.539 nan 8.230 nan 0.000 0.432 187 H N -0.214 118.675 119.070 -0.303 0.000 2.389 187 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 187 H C 2.331 177.617 175.328 -0.070 0.000 1.081 187 H CA 1.060 57.015 56.048 -0.154 0.000 1.345 187 H CB -0.010 29.738 29.762 -0.023 0.000 1.393 187 H HN 0.371 nan 8.280 nan 0.000 0.520 188 R N 0.188 120.699 120.500 0.018 0.000 2.120 188 R HA -0.057 4.283 4.340 -0.001 0.000 0.234 188 R C 2.437 178.745 176.300 0.013 0.000 1.123 188 R CA 0.787 56.901 56.100 0.025 0.000 0.975 188 R CB -0.119 30.195 30.300 0.025 0.000 0.866 188 R HN 0.255 nan 8.270 nan 0.000 0.446 189 I N -0.173 120.356 120.570 -0.067 0.000 2.179 189 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 189 I C 1.796 177.969 176.117 0.094 0.000 1.088 189 I CA 1.300 62.578 61.300 -0.038 0.000 1.357 189 I CB -0.246 37.669 38.000 -0.142 0.000 1.051 189 I HN 0.114 nan 8.210 nan 0.000 0.409 190 Y N -0.119 120.188 120.300 0.011 0.000 2.200 190 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 190 Y C 2.285 178.204 175.900 0.032 0.000 1.137 190 Y CA 0.625 58.738 58.100 0.021 0.000 1.163 190 Y CB -1.078 37.411 38.460 0.048 0.000 0.988 190 Y HN 0.100 nan 8.280 nan 0.000 0.518 191 L N 0.555 121.897 121.223 0.198 0.000 1.989 191 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 191 L C 2.676 179.593 176.870 0.079 0.000 1.071 191 L CA 1.956 56.863 54.840 0.112 0.000 0.749 191 L CB -0.693 41.415 42.059 0.081 0.000 0.890 191 L HN 0.128 nan 8.230 nan 0.000 0.431 192 R N -0.476 120.069 120.500 0.074 0.000 2.092 192 R HA -0.039 4.301 4.340 -0.001 0.000 0.231 192 R C 1.269 177.605 176.300 0.061 0.000 1.119 192 R CA 1.097 57.232 56.100 0.059 0.000 0.970 192 R CB -0.403 29.932 30.300 0.059 0.000 0.864 192 R HN 0.551 nan 8.270 nan 0.000 0.440 193 G N 1.365 110.212 108.800 0.078 0.000 2.221 193 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.265 193 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.265 193 G C -0.414 174.515 174.900 0.049 0.000 1.041 193 G CA 0.318 45.458 45.100 0.067 0.000 0.807 193 G HN 0.367 nan 8.290 nan 0.000 0.502 194 R N 0.342 120.873 120.500 0.051 0.000 2.480 194 R HA 0.020 4.360 4.340 -0.001 0.000 0.303 194 R C 1.738 178.053 176.300 0.025 0.000 0.985 194 R CA 0.332 56.459 56.100 0.045 0.000 1.051 194 R CB 0.113 30.448 30.300 0.058 0.000 0.935 194 R HN 0.483 nan 8.270 nan 0.000 0.410 195 N N 3.147 121.862 118.700 0.025 0.000 2.061 195 N HA -0.218 4.522 4.740 -0.001 0.000 0.193 195 N C 1.006 176.512 175.510 -0.007 0.000 1.030 195 N CA 1.737 54.794 53.050 0.011 0.000 0.856 195 N CB 0.282 38.780 38.487 0.019 0.000 1.023 195 N HN 0.619 nan 8.380 nan 0.000 0.424 196 E N 0.303 120.507 120.200 0.008 0.000 2.482 196 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 196 E C 0.614 177.087 176.600 -0.212 0.000 1.047 196 E CA 0.748 57.147 56.400 -0.003 0.000 0.869 196 E CB -0.249 29.523 29.700 0.120 0.000 0.836 196 E HN 0.545 nan 8.360 nan 0.000 0.520 197 E N 0.324 120.386 120.200 -0.229 0.000 2.472 197 E HA 0.020 4.369 4.350 -0.001 0.000 0.196 197 E C 1.507 177.979 176.600 -0.212 0.000 1.033 197 E CA -0.132 56.029 56.400 -0.398 0.000 0.886 197 E CB 0.302 29.876 29.700 -0.210 0.000 0.944 197 E HN 0.104 nan 8.360 nan 0.000 0.492 198 Q N -0.257 119.485 119.800 -0.095 0.000 2.297 198 Q HA -0.035 4.305 4.340 -0.001 0.000 0.204 198 Q C 1.954 177.958 176.000 0.008 0.000 0.962 198 Q CA 1.031 56.841 55.803 0.012 0.000 0.879 198 Q CB -0.198 28.540 28.738 -0.001 0.000 0.947 198 Q HN 0.309 nan 8.270 nan 0.000 0.462 199 G N 0.057 108.814 108.800 -0.072 0.000 2.920 199 G HA2 0.084 4.044 3.960 -0.001 0.000 0.208 199 G HA3 0.084 4.044 3.960 -0.001 0.000 0.208 199 G C 0.564 175.422 174.900 -0.070 0.000 1.159 199 G CA -0.367 44.700 45.100 -0.056 0.000 0.784 199 G HN 0.214 nan 8.290 nan 0.000 0.535 200 I N 3.128 123.628 120.570 -0.118 0.000 2.662 200 I HA 0.105 4.274 4.170 -0.001 0.000 0.285 200 I C -1.524 174.593 176.117 0.000 0.000 1.161 200 I CA -1.312 59.927 61.300 -0.101 0.000 1.415 200 I CB 0.923 38.857 38.000 -0.111 0.000 1.385 200 I HN 0.042 nan 8.210 nan 0.000 0.552 201 P HA 0.065 nan 4.420 nan 0.000 0.281 201 P C 0.550 177.892 177.300 0.070 0.000 1.249 201 P CA -0.617 62.514 63.100 0.052 0.000 0.810 201 P CB 1.486 33.218 31.700 0.053 0.000 1.008 202 L N 2.366 123.605 121.223 0.028 0.000 2.051 202 L HA -0.244 4.096 4.340 -0.001 0.000 0.214 202 L C 2.024 178.918 176.870 0.041 0.000 1.076 202 L CA 2.164 57.007 54.840 0.004 0.000 0.758 202 L CB -1.310 40.737 42.059 -0.019 0.000 0.890 202 L HN 0.323 nan 8.230 nan 0.000 0.433 203 E N -1.629 118.607 120.200 0.059 0.000 2.118 203 E HA -0.284 4.065 4.350 -0.001 0.000 0.195 203 E C 1.995 178.661 176.600 0.112 0.000 0.992 203 E CA 1.754 58.194 56.400 0.067 0.000 0.804 203 E CB -0.578 29.157 29.700 0.059 0.000 0.741 203 E HN 0.669 nan 8.360 nan 0.000 0.458 204 Y N 0.760 121.073 120.300 0.021 0.000 2.145 204 Y HA -0.153 4.397 4.550 -0.001 0.000 0.286 204 Y C 1.767 177.699 175.900 0.054 0.000 1.145 204 Y CA 1.420 59.546 58.100 0.042 0.000 1.148 204 Y CB -0.182 38.319 38.460 0.067 0.000 0.981 204 Y HN -0.019 nan 8.280 nan 0.000 0.507 205 L N -0.150 121.132 121.223 0.099 0.000 2.083 205 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 205 L C 2.349 179.228 176.870 0.015 0.000 1.083 205 L CA 1.706 56.555 54.840 0.015 0.000 0.752 205 L CB -0.601 41.476 42.059 0.030 0.000 0.899 205 L HN 0.281 nan 8.230 nan 0.000 0.433 206 E N 0.372 120.589 120.200 0.028 0.000 2.058 206 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 206 E C 2.213 178.881 176.600 0.114 0.000 0.997 206 E CA 1.302 57.747 56.400 0.074 0.000 0.801 206 E CB -0.012 29.712 29.700 0.040 0.000 0.746 206 E HN 0.423 nan 8.360 nan 0.000 0.450 207 K N 0.491 120.902 120.400 0.019 0.000 2.063 207 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 207 K C 2.187 178.782 176.600 -0.007 0.000 1.048 207 K CA 1.099 57.382 56.287 -0.006 0.000 0.928 207 K CB -0.128 32.323 32.500 -0.081 0.000 0.713 207 K HN 0.107 nan 8.250 nan 0.000 0.442 208 L N -0.501 120.650 121.223 -0.120 0.000 2.109 208 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 208 L C 2.521 179.488 176.870 0.162 0.000 1.086 208 L CA 1.068 55.836 54.840 -0.119 0.000 0.760 208 L CB -0.454 41.429 42.059 -0.293 0.000 0.910 208 L HN 0.274 nan 8.230 nan 0.000 0.437 209 H N -0.715 118.401 119.070 0.077 0.000 2.321 209 H HA -0.280 4.276 4.556 -0.000 0.000 0.300 209 H C 2.172 177.610 175.328 0.183 0.000 1.087 209 H CA 2.040 58.164 56.048 0.127 0.000 1.319 209 H CB -0.175 29.635 29.762 0.080 0.000 1.379 209 H HN 0.293 nan 8.280 nan 0.000 0.501 210 Y N 1.461 121.809 120.300 0.081 0.000 2.181 210 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 210 Y C 2.112 178.013 175.900 0.001 0.000 1.146 210 Y CA 1.680 59.798 58.100 0.031 0.000 1.164 210 Y CB -0.087 38.408 38.460 0.058 0.000 0.982 210 Y HN 0.065 nan 8.280 nan 0.000 0.515 211 K N -0.487 119.919 120.400 0.012 0.000 2.063 211 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 211 K C 1.870 178.384 176.600 -0.143 0.000 1.048 211 K CA 2.092 58.321 56.287 -0.097 0.000 0.928 211 K CB -0.783 31.658 32.500 -0.098 0.000 0.713 211 K HN 0.528 nan 8.250 nan 0.000 0.442 212 H N 0.931 119.909 119.070 -0.154 0.000 2.321 212 H HA -0.064 4.492 4.556 -0.001 0.000 0.300 212 H C 2.202 177.265 175.328 -0.441 0.000 1.087 212 H CA 1.549 57.443 56.048 -0.257 0.000 1.319 212 H CB 0.115 29.729 29.762 -0.247 0.000 1.379 212 H HN 0.189 nan 8.280 nan 0.000 0.501 213 E N -0.037 119.990 120.200 -0.288 0.000 2.058 213 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 213 E C 2.465 178.840 176.600 -0.374 0.000 0.997 213 E CA 1.227 57.404 56.400 -0.371 0.000 0.801 213 E CB -0.487 28.999 29.700 -0.357 0.000 0.746 213 E HN 0.308 nan 8.360 nan 0.000 0.450 214 S N -0.045 115.461 115.700 -0.324 0.000 2.368 214 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 214 S C 1.631 176.196 174.600 -0.058 0.000 1.030 214 S CA 1.279 59.360 58.200 -0.199 0.000 0.999 214 S CB -0.251 62.697 63.200 -0.419 0.000 0.844 214 S HN 0.434 nan 8.310 nan 0.000 0.459 215 W N 1.617 122.742 121.300 -0.292 0.000 2.408 215 W HA 0.180 4.837 4.660 -0.006 0.000 0.311 215 W C 1.617 177.974 176.519 -0.270 0.000 1.190 215 W CA 1.092 58.277 57.345 -0.266 0.000 1.321 215 W CB -0.631 28.656 29.460 -0.287 0.000 1.143 215 W HN 0.312 nan 8.180 nan 0.000 0.501 216 L N -0.285 120.645 121.223 -0.490 0.000 2.515 216 L HA 0.083 4.422 4.340 -0.001 0.000 0.223 216 L C 1.929 178.563 176.870 -0.392 0.000 1.079 216 L CA 0.046 54.477 54.840 -0.681 0.000 0.857 216 L CB -0.346 41.123 42.059 -0.983 0.000 1.050 216 L HN 0.036 nan 8.230 nan 0.000 0.476 217 L N -1.383 119.635 121.223 -0.342 0.000 2.453 217 L HA 0.135 4.475 4.340 -0.001 0.000 0.190 217 L C 2.488 179.220 176.870 -0.229 0.000 1.093 217 L CA 1.082 55.749 54.840 -0.287 0.000 0.834 217 L CB -0.303 41.530 42.059 -0.377 0.000 1.090 217 L HN 0.074 nan 8.230 nan 0.000 0.489 218 H N 0.953 119.967 119.070 -0.093 0.000 2.502 218 H HA 0.176 4.731 4.556 -0.000 0.000 0.283 218 H C 0.355 175.641 175.328 -0.070 0.000 1.015 218 H CA 0.550 56.554 56.048 -0.073 0.000 1.298 218 H CB -0.101 29.610 29.762 -0.084 0.000 1.411 218 H HN 0.277 nan 8.280 nan 0.000 0.556 219 R N 0.312 120.812 120.500 -0.000 0.000 3.502 219 R HA -0.165 4.175 4.340 -0.001 0.000 0.266 219 R C 0.791 177.102 176.300 0.020 0.000 1.077 219 R CA 0.890 56.980 56.100 -0.016 0.000 0.718 219 R CB -2.427 27.845 30.300 -0.047 0.000 1.120 219 R HN 0.536 nan 8.270 nan 0.000 0.457 220 T N -2.906 111.671 114.554 0.037 0.000 3.051 220 T HA 0.167 4.517 4.350 -0.001 0.000 0.255 220 T C 1.236 175.943 174.700 0.011 0.000 1.085 220 T CA -0.117 61.996 62.100 0.022 0.000 1.109 220 T CB 0.415 69.295 68.868 0.020 0.000 0.921 220 T HN 0.305 nan 8.240 nan 0.000 0.488 228 L N 2.002 122.690 121.223 -0.893 0.000 2.127 228 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 228 L C 2.935 179.629 176.870 -0.293 0.000 1.089 228 L CA 2.187 56.589 54.840 -0.730 0.000 0.757 228 L CB -0.776 40.875 42.059 -0.680 0.000 0.899 228 L HN 0.636 nan 8.230 nan 0.000 0.434 229 Q N 0.031 119.713 119.800 -0.196 0.000 2.376 229 Q HA -0.281 4.059 4.340 -0.001 0.000 0.211 229 Q C 1.942 177.894 176.000 -0.080 0.000 0.986 229 Q CA 2.096 57.836 55.803 -0.104 0.000 0.886 229 Q CB -0.501 28.193 28.738 -0.072 0.000 0.927 229 Q HN 0.558 nan 8.270 nan 0.000 0.457 230 E N -1.677 118.478 120.200 -0.075 0.000 2.413 230 E HA 0.218 4.568 4.350 -0.001 0.000 0.203 230 E C 0.013 176.604 176.600 -0.015 0.000 0.957 230 E CA -0.034 56.351 56.400 -0.025 0.000 0.950 230 E CB 1.016 30.726 29.700 0.016 0.000 0.957 230 E HN 0.423 nan 8.360 nan 0.000 0.497 231 V N 3.904 123.794 119.914 -0.040 0.000 2.617 231 V HA 0.031 4.151 4.120 -0.001 0.000 0.304 231 V C -2.108 173.991 176.094 0.008 0.000 1.040 231 V CA -0.913 61.389 62.300 0.002 0.000 1.149 231 V CB 0.278 32.089 31.823 -0.019 0.000 0.914 231 V HN 0.155 nan 8.190 nan 0.000 0.487 232 P HA 0.315 nan 4.420 nan 0.000 0.268 232 P C -0.620 176.823 177.300 0.240 0.000 1.205 232 P CA 0.127 63.322 63.100 0.158 0.000 0.771 232 P CB 0.448 32.249 31.700 0.168 0.000 0.858 233 I N 2.765 123.406 120.570 0.118 0.000 2.466 233 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 233 I C -0.481 175.448 176.117 -0.313 0.000 1.026 233 I CA -1.066 60.174 61.300 -0.100 0.000 1.078 233 I CB 1.883 39.773 38.000 -0.183 0.000 1.249 233 I HN 0.134 nan 8.210 nan 0.000 0.429 234 L N 6.204 126.966 121.223 -0.768 0.000 2.282 234 L HA 0.541 4.881 4.340 -0.001 0.000 0.288 234 L C -0.340 176.283 176.870 -0.412 0.000 1.033 234 L CA 0.442 54.808 54.840 -0.789 0.000 0.807 234 L CB 1.471 42.690 42.059 -1.401 0.000 1.209 234 L HN 0.518 nan 8.230 nan 0.000 0.423 235 T N 6.651 121.037 114.554 -0.279 0.000 2.758 235 T HA 0.567 4.916 4.350 -0.001 0.000 0.285 235 T C -0.320 174.207 174.700 -0.287 0.000 0.981 235 T CA -0.268 61.688 62.100 -0.240 0.000 0.965 235 T CB 0.612 69.386 68.868 -0.157 0.000 0.927 235 T HN 0.427 nan 8.240 nan 0.000 0.448 236 L N 2.960 123.961 121.223 -0.369 0.000 2.322 236 L HA 0.454 4.793 4.340 -0.001 0.000 0.281 236 L C 0.102 176.751 176.870 -0.369 0.000 1.014 236 L CA -1.083 53.546 54.840 -0.353 0.000 0.815 236 L CB 1.561 43.353 42.059 -0.445 0.000 1.247 236 L HN 0.528 nan 8.230 nan 0.000 0.421 237 D N 2.824 123.068 120.400 -0.260 0.000 2.325 237 D HA 0.160 4.800 4.640 -0.001 0.000 0.251 237 D C 0.328 176.524 176.300 -0.174 0.000 1.196 237 D CA -0.147 53.729 54.000 -0.207 0.000 0.866 237 D CB 1.757 42.480 40.800 -0.129 0.000 1.101 237 D HN 0.318 nan 8.370 nan 0.000 0.476 238 V N 1.866 121.684 119.914 -0.161 0.000 3.006 238 V HA 0.268 4.388 4.120 -0.001 0.000 0.357 238 V C 1.180 177.320 176.094 0.076 0.000 1.377 238 V CA -0.581 61.697 62.300 -0.036 0.000 1.198 238 V CB -0.043 31.727 31.823 -0.088 0.000 1.216 238 V HN 0.351 nan 8.190 nan 0.000 0.520 239 N N 2.135 120.845 118.700 0.018 0.000 2.188 239 N HA -0.032 4.708 4.740 -0.001 0.000 0.184 239 N C 0.981 176.523 175.510 0.053 0.000 1.018 239 N CA 1.448 54.514 53.050 0.027 0.000 0.858 239 N CB 0.145 38.631 38.487 -0.002 0.000 0.989 239 N HN 0.898 nan 8.380 nan 0.000 0.426 240 E N 1.680 121.922 120.200 0.070 0.000 2.316 240 E HA 0.113 4.463 4.350 -0.001 0.000 0.275 240 E C -0.603 176.078 176.600 0.135 0.000 1.029 240 E CA -0.564 55.883 56.400 0.079 0.000 0.871 240 E CB 0.221 29.962 29.700 0.069 0.000 1.022 240 E HN 0.238 nan 8.360 nan 0.000 0.418 241 D N 0.584 121.024 120.400 0.067 0.000 2.531 241 D HA 0.063 4.702 4.640 -0.001 0.000 0.239 241 D C 0.321 176.669 176.300 0.080 0.000 1.144 241 D CA 0.717 54.719 54.000 0.004 0.000 0.869 241 D CB -0.041 40.738 40.800 -0.035 0.000 1.160 241 D HN 0.542 nan 8.370 nan 0.000 0.484 242 F N 1.583 121.588 119.950 0.091 0.000 2.706 242 F HA 0.423 4.949 4.527 -0.001 0.000 0.313 242 F C 1.579 177.515 175.800 0.226 0.000 1.096 242 F CA -0.795 57.294 58.000 0.148 0.000 1.219 242 F CB -0.177 38.934 39.000 0.185 0.000 1.051 242 F HN 0.189 nan 8.300 nan 0.000 0.568 243 K N 1.473 121.781 120.400 -0.154 0.000 2.113 243 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 243 K C 1.283 178.021 176.600 0.231 0.000 1.047 243 K CA 2.107 58.386 56.287 -0.014 0.000 0.928 243 K CB -0.508 31.927 32.500 -0.107 0.000 0.716 243 K HN 0.637 nan 8.250 nan 0.000 0.446 244 D N 0.264 120.740 120.400 0.127 0.000 2.535 244 D HA 0.112 4.752 4.640 -0.001 0.000 0.229 244 D C -0.085 176.159 176.300 -0.092 0.000 1.238 244 D CA -0.341 53.681 54.000 0.036 0.000 0.824 244 D CB 0.326 41.132 40.800 0.009 0.000 1.045 244 D HN 0.031 nan 8.370 nan 0.000 0.500 245 K N 0.521 120.913 120.400 -0.014 0.000 3.088 245 K HA 0.254 4.573 4.320 -0.001 0.000 0.193 245 K C -0.805 175.865 176.600 0.117 0.000 1.176 245 K CA -0.430 55.834 56.287 -0.038 0.000 0.907 245 K CB 0.235 32.751 32.500 0.027 0.000 1.139 245 K HN 0.387 nan 8.250 nan 0.000 0.597 246 Y N -0.991 119.405 120.300 0.161 0.000 2.563 246 Y HA 0.391 4.942 4.550 0.002 0.000 0.250 246 Y C 0.966 176.929 175.900 0.105 0.000 1.126 246 Y CA -0.619 57.589 58.100 0.181 0.000 1.231 246 Y CB 0.121 38.725 38.460 0.240 0.000 1.288 246 Y HN 0.181 nan 8.280 nan 0.000 0.537 247 E N 0.894 121.120 120.200 0.042 0.000 2.085 247 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 247 E C 2.047 178.723 176.600 0.126 0.000 0.994 247 E CA 1.762 58.218 56.400 0.095 0.000 0.801 247 E CB -0.053 29.632 29.700 -0.025 0.000 0.743 247 E HN 0.437 nan 8.360 nan 0.000 0.453 248 S N 0.453 116.208 115.700 0.092 0.000 2.383 248 S HA -0.099 4.371 4.470 -0.001 0.000 0.227 248 S C 2.000 176.659 174.600 0.098 0.000 1.026 248 S CA 0.676 58.923 58.200 0.079 0.000 0.981 248 S CB -0.129 63.101 63.200 0.050 0.000 0.818 248 S HN 0.154 nan 8.310 nan 0.000 0.472 249 L N 0.816 122.119 121.223 0.133 0.000 2.056 249 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 249 L C 2.514 179.496 176.870 0.187 0.000 1.078 249 L CA 0.922 55.849 54.840 0.144 0.000 0.749 249 L CB -0.588 41.591 42.059 0.200 0.000 0.901 249 L HN 0.219 nan 8.230 nan 0.000 0.433 250 V N 0.183 120.214 119.914 0.195 0.000 2.427 250 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 250 V C 3.023 179.225 176.094 0.180 0.000 1.051 250 V CA 2.094 64.491 62.300 0.163 0.000 1.048 250 V CB -0.841 31.094 31.823 0.186 0.000 0.666 250 V HN 0.607 nan 8.190 nan 0.000 0.456 251 E N 0.349 120.642 120.200 0.154 0.000 2.072 251 E HA -0.292 4.058 4.350 -0.001 0.000 0.191 251 E C 2.108 178.789 176.600 0.134 0.000 0.985 251 E CA 1.643 58.124 56.400 0.135 0.000 0.801 251 E CB -0.530 29.230 29.700 0.100 0.000 0.750 251 E HN 0.697 nan 8.360 nan 0.000 0.452 252 K N -0.134 120.335 120.400 0.116 0.000 2.103 252 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 252 K C 2.317 179.011 176.600 0.158 0.000 1.048 252 K CA 1.331 57.681 56.287 0.104 0.000 0.930 252 K CB -0.200 32.326 32.500 0.043 0.000 0.716 252 K HN 0.291 nan 8.250 nan 0.000 0.444 253 V N 1.375 121.395 119.914 0.177 0.000 2.323 253 V HA -0.230 3.890 4.120 -0.001 0.000 0.244 253 V C 2.039 178.296 176.094 0.271 0.000 1.041 253 V CA 1.615 64.050 62.300 0.225 0.000 1.025 253 V CB -0.369 31.546 31.823 0.153 0.000 0.656 253 V HN 0.249 nan 8.190 nan 0.000 0.451 254 K N -0.111 120.458 120.400 0.281 0.000 2.044 254 K HA -0.264 4.056 4.320 -0.001 0.000 0.210 254 K C 2.324 179.057 176.600 0.221 0.000 1.049 254 K CA 2.064 58.538 56.287 0.312 0.000 0.927 254 K CB -0.225 32.442 32.500 0.278 0.000 0.713 254 K HN 0.523 nan 8.250 nan 0.000 0.443 255 E N 0.220 120.534 120.200 0.190 0.000 2.028 255 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 255 E C 1.953 178.652 176.600 0.165 0.000 0.988 255 E CA 1.100 57.590 56.400 0.150 0.000 0.799 255 E CB -0.150 29.628 29.700 0.130 0.000 0.755 255 E HN 0.290 nan 8.360 nan 0.000 0.447 256 F N 1.492 121.472 119.950 0.051 0.000 2.091 256 F HA -0.241 4.285 4.527 -0.002 0.000 0.299 256 F C 2.167 177.984 175.800 0.028 0.000 1.103 256 F CA 1.458 59.476 58.000 0.031 0.000 1.228 256 F CB -0.166 38.849 39.000 0.025 0.000 0.984 256 F HN 0.009 nan 8.300 nan 0.000 0.477 257 L N 0.182 121.393 121.223 -0.019 0.000 2.131 257 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 257 L C 2.644 179.451 176.870 -0.105 0.000 1.092 257 L CA 1.472 56.232 54.840 -0.134 0.000 0.759 257 L CB -0.836 41.243 42.059 0.033 0.000 0.903 257 L HN 0.356 nan 8.230 nan 0.000 0.435 258 S N -1.819 113.872 115.700 -0.015 0.000 2.507 258 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 258 S C 1.774 176.344 174.600 -0.050 0.000 0.988 258 S CA 1.072 59.269 58.200 -0.005 0.000 0.944 258 S CB -0.632 62.591 63.200 0.039 0.000 0.762 258 S HN 0.578 nan 8.310 nan 0.000 0.526 259 T N -0.603 113.885 114.554 -0.109 0.000 3.081 259 T HA 0.397 4.746 4.350 -0.001 0.000 0.250 259 T C 0.670 175.274 174.700 -0.160 0.000 1.100 259 T CA -0.392 61.639 62.100 -0.115 0.000 1.038 259 T CB -0.431 68.380 68.868 -0.095 0.000 0.962 259 T HN 0.318 nan 8.240 nan 0.000 0.516 260 L N 0.000 121.089 121.223 -0.223 0.000 2.949 260 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 260 L CA 0.000 54.707 54.840 -0.221 0.000 0.813 260 L CB 0.000 41.877 42.059 -0.303 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502