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 2f2f_1_D DATA FIRST_RESID 71 DATA SEQUENCE PSEPSNFMTL MGQNGALLTV WALAKRNWLW AYPNIYSQDF GNIRNWKIEP DATA SEQUENCE GKHREYFRFV NQSLGTCIEA YGNGLIHDTC SLDKLAQEFE LLPTDSGAVV DATA SEQUENCE IKSVSQGRCV TYNPVSPTYY STVTLSTCDG ATEPLRDQTW YLAPPVLEAT DATA SEQUENCE AVN 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 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P C 0.000 177.322 177.300 0.036 0.000 1.155 71 P CA 0.000 63.120 63.100 0.034 0.000 0.800 71 P CB 0.000 31.725 31.700 0.042 0.000 0.726 72 S N -1.577 114.145 115.700 0.037 0.000 2.502 72 S HA 0.065 4.535 4.470 0.000 0.000 0.215 72 S C 1.376 175.996 174.600 0.033 0.000 1.009 72 S CA 0.801 59.018 58.200 0.029 0.000 0.908 72 S CB 0.363 63.575 63.200 0.020 0.000 0.801 72 S HN 0.425 nan 8.310 nan 0.000 0.505 73 E N 2.670 122.912 120.200 0.071 0.000 2.112 73 E HA 0.146 4.496 4.350 0.000 0.000 0.190 73 E C -0.982 175.724 176.600 0.177 0.000 0.979 73 E CA 0.623 57.092 56.400 0.116 0.000 0.814 73 E CB -1.069 28.748 29.700 0.195 0.000 0.762 73 E HN 0.385 nan 8.360 nan 0.000 0.460 74 P HA -0.219 nan 4.420 nan 0.000 0.216 74 P C 1.368 178.771 177.300 0.171 0.000 1.157 74 P CA 2.351 65.611 63.100 0.265 0.000 0.880 74 P CB -0.333 31.453 31.700 0.144 0.000 0.791 75 S N -1.478 114.256 115.700 0.057 0.000 2.462 75 S HA -0.165 4.306 4.470 0.000 0.000 0.243 75 S C 1.660 176.208 174.600 -0.087 0.000 1.003 75 S CA 1.148 59.349 58.200 0.003 0.000 0.970 75 S CB -1.255 61.941 63.200 -0.006 0.000 0.762 75 S HN 0.166 nan 8.310 nan 0.000 0.510 76 N N 0.473 119.024 118.700 -0.248 0.000 2.467 76 N HA 0.214 4.954 4.740 0.000 0.000 0.184 76 N C -0.738 174.336 175.510 -0.727 0.000 1.106 76 N CA 0.423 53.154 53.050 -0.531 0.000 0.892 76 N CB 0.041 38.077 38.487 -0.750 0.000 0.969 76 N HN 0.436 nan 8.380 nan 0.000 0.454 77 F N 0.557 120.541 119.950 0.057 0.000 2.538 77 F HA 0.530 5.057 4.527 0.000 0.000 0.325 77 F C 0.449 176.299 175.800 0.085 0.000 1.066 77 F CA -1.210 56.836 58.000 0.076 0.000 0.946 77 F CB 1.242 40.269 39.000 0.046 0.000 1.199 77 F HN -0.198 nan 8.300 nan 0.000 0.473 78 M N -0.587 119.198 119.600 0.308 0.000 2.924 78 M HA 0.827 5.307 4.480 0.000 0.000 0.271 78 M C -0.996 175.462 176.300 0.264 0.000 1.280 78 M CA -0.681 54.755 55.300 0.228 0.000 0.813 78 M CB 1.730 34.436 32.600 0.177 0.000 1.658 78 M HN 0.434 nan 8.290 nan 0.000 0.467 79 T N -0.855 113.830 114.554 0.219 0.000 2.893 79 T HA 0.795 5.146 4.350 0.000 0.000 0.291 79 T C -0.933 173.881 174.700 0.189 0.000 1.028 79 T CA -0.745 61.499 62.100 0.240 0.000 0.995 79 T CB 1.263 70.241 68.868 0.183 0.000 1.051 79 T HN 0.755 nan 8.240 nan 0.000 0.470 80 L N 2.626 123.934 121.223 0.142 0.000 2.272 80 L HA 0.461 4.801 4.340 0.000 0.000 0.284 80 L C 0.109 177.128 176.870 0.248 0.000 1.045 80 L CA -0.589 54.280 54.840 0.048 0.000 0.842 80 L CB 0.987 42.818 42.059 -0.379 0.000 1.224 80 L HN 0.608 nan 8.230 nan 0.000 0.430 81 M N 2.675 122.425 119.600 0.250 0.000 2.209 81 M HA 0.491 4.971 4.480 0.000 0.000 0.355 81 M C 0.493 176.701 176.300 -0.152 0.000 1.171 81 M CA -0.279 55.110 55.300 0.148 0.000 1.069 81 M CB 1.235 33.946 32.600 0.186 0.000 1.622 81 M HN 0.545 nan 8.290 nan 0.000 0.459 82 G N 2.355 110.885 108.800 -0.449 0.000 2.580 82 G HA2 0.171 4.131 3.960 0.000 0.000 0.278 82 G HA3 0.171 4.131 3.960 0.000 0.000 0.278 82 G C 0.146 174.682 174.900 -0.606 0.000 1.212 82 G CA -0.419 44.062 45.100 -1.032 0.000 0.939 82 G HN 0.866 nan 8.290 nan 0.000 0.513 83 Q N -0.023 119.535 119.800 -0.404 0.000 2.508 83 Q HA -0.119 4.221 4.340 0.000 0.000 0.214 83 Q C 1.266 177.275 176.000 0.015 0.000 0.979 83 Q CA 1.078 56.791 55.803 -0.150 0.000 0.911 83 Q CB 0.030 28.744 28.738 -0.040 0.000 0.969 83 Q HN 0.684 nan 8.270 nan 0.000 0.504 84 N N -1.051 117.643 118.700 -0.010 0.000 2.230 84 N HA 0.069 4.809 4.740 0.000 0.000 0.202 84 N C 0.973 176.485 175.510 0.004 0.000 1.119 84 N CA 0.731 53.789 53.050 0.014 0.000 0.851 84 N CB 0.690 39.195 38.487 0.031 0.000 0.990 84 N HN 0.182 nan 8.380 nan 0.000 0.497 85 G N -0.868 107.933 108.800 0.001 0.000 2.176 85 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 85 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 85 G C 0.204 175.109 174.900 0.009 0.000 0.979 85 G CA 0.111 45.224 45.100 0.020 0.000 0.641 85 G HN 0.823 nan 8.290 nan 0.000 0.530 86 A N 0.762 123.570 122.820 -0.020 0.000 2.404 86 A HA 0.671 4.991 4.320 0.000 0.000 0.273 86 A C 0.586 178.221 177.584 0.085 0.000 1.144 86 A CA -0.110 51.948 52.037 0.036 0.000 0.806 86 A CB 0.150 19.167 19.000 0.028 0.000 1.080 86 A HN 0.892 nan 8.150 nan 0.000 0.509 87 L N 3.225 124.554 121.223 0.177 0.000 2.290 87 L HA 0.287 4.627 4.340 0.000 0.000 0.284 87 L C 0.124 177.186 176.870 0.321 0.000 1.078 87 L CA -0.891 54.092 54.840 0.239 0.000 0.815 87 L CB 0.744 42.919 42.059 0.193 0.000 1.162 87 L HN 0.639 nan 8.230 nan 0.000 0.435 88 L N 3.358 124.758 121.223 0.294 0.000 2.559 88 L HA 0.213 4.553 4.340 0.000 0.000 0.274 88 L C 0.287 177.429 176.870 0.452 0.000 1.205 88 L CA 1.312 56.270 54.840 0.196 0.000 0.907 88 L CB 0.564 42.422 42.059 -0.335 0.000 1.153 88 L HN 0.778 nan 8.230 nan 0.000 0.490 89 T N 3.317 118.166 114.554 0.492 0.000 2.821 89 T HA 0.482 4.832 4.350 0.000 0.000 0.306 89 T C -1.195 173.790 174.700 0.475 0.000 1.313 89 T CA -0.551 61.854 62.100 0.509 0.000 1.012 89 T CB 1.127 70.262 68.868 0.445 0.000 1.298 89 T HN 0.301 nan 8.240 nan 0.000 0.502 90 V N 3.491 123.549 119.914 0.241 0.000 2.583 90 V HA 0.307 4.427 4.120 0.000 0.000 0.287 90 V C 0.152 176.316 176.094 0.117 0.000 1.051 90 V CA 0.029 62.368 62.300 0.065 0.000 1.010 90 V CB 1.441 33.061 31.823 -0.339 0.000 0.988 90 V HN 0.985 nan 8.190 nan 0.000 0.478 91 W N 4.158 125.525 121.300 0.111 0.000 2.924 91 W HA 0.459 5.119 4.660 0.000 0.000 0.273 91 W C 1.200 177.618 176.519 -0.169 0.000 1.046 91 W CA 0.707 58.001 57.345 -0.086 0.000 1.788 91 W CB 0.150 29.621 29.460 0.019 0.000 1.127 91 W HN 0.508 nan 8.180 nan 0.000 0.571 92 A N 2.076 125.170 122.820 0.457 0.000 2.347 92 A HA 0.241 4.561 4.320 0.000 0.000 0.287 92 A C 0.748 178.413 177.584 0.135 0.000 1.199 92 A CA -0.270 51.940 52.037 0.289 0.000 0.851 92 A CB 0.026 19.297 19.000 0.452 0.000 1.118 92 A HN 0.468 nan 8.150 nan 0.000 0.525 93 L N 2.109 123.309 121.223 -0.039 0.000 2.127 93 L HA -0.148 4.192 4.340 0.000 0.000 0.211 93 L C 1.863 178.829 176.870 0.160 0.000 1.089 93 L CA 0.957 55.801 54.840 0.006 0.000 0.757 93 L CB -0.767 41.230 42.059 -0.104 0.000 0.899 93 L HN 0.779 nan 8.230 nan 0.000 0.434 94 A N 0.975 123.860 122.820 0.108 0.000 2.498 94 A HA 0.129 4.449 4.320 0.000 0.000 0.239 94 A C 0.347 177.932 177.584 0.002 0.000 1.068 94 A CA -0.136 51.931 52.037 0.049 0.000 0.766 94 A CB 0.041 19.054 19.000 0.021 0.000 1.003 94 A HN 0.191 nan 8.150 nan 0.000 0.497 95 K N 1.126 121.424 120.400 -0.171 0.000 2.380 95 K HA 0.190 4.511 4.320 0.000 0.000 0.267 95 K C 0.233 176.634 176.600 -0.331 0.000 0.990 95 K CA 0.067 56.094 56.287 -0.433 0.000 0.946 95 K CB 0.240 32.560 32.500 -0.299 0.000 0.937 95 K HN 0.741 nan 8.250 nan 0.000 0.491 96 R N -0.124 120.127 120.500 -0.416 0.000 3.872 96 R HA -0.169 4.171 4.340 0.000 0.000 0.341 96 R C -0.489 175.594 176.300 -0.361 0.000 1.172 96 R CA 0.292 56.166 56.100 -0.378 0.000 0.901 96 R CB -1.697 28.379 30.300 -0.372 0.000 1.422 96 R HN 0.657 nan 8.270 nan 0.000 0.523 97 N N 0.053 118.674 118.700 -0.132 0.000 2.456 97 N HA 0.213 4.954 4.740 0.000 0.000 0.296 97 N C 0.134 175.730 175.510 0.144 0.000 1.102 97 N CA -0.326 52.714 53.050 -0.017 0.000 0.924 97 N CB 0.550 39.160 38.487 0.204 0.000 1.186 97 N HN 0.054 nan 8.380 nan 0.000 0.492 98 W N 0.992 122.412 121.300 0.201 0.000 2.187 98 W HA 0.084 4.744 4.660 0.000 0.000 0.348 98 W C 0.361 176.960 176.519 0.133 0.000 1.282 98 W CA -0.509 56.893 57.345 0.094 0.000 1.271 98 W CB 0.284 29.702 29.460 -0.070 0.000 1.170 98 W HN 0.149 nan 8.180 nan 0.000 0.583 99 L N 1.846 123.237 121.223 0.281 0.000 2.360 99 L HA 0.482 4.822 4.340 0.000 0.000 0.271 99 L C -0.523 176.308 176.870 -0.066 0.000 1.057 99 L CA -0.857 54.126 54.840 0.239 0.000 0.803 99 L CB 0.463 42.628 42.059 0.178 0.000 1.207 99 L HN 0.478 nan 8.230 nan 0.000 0.445 100 W N 0.440 121.948 121.300 0.347 0.000 3.205 100 W HA 0.806 5.466 4.660 0.000 0.000 0.336 100 W C -0.857 175.900 176.519 0.398 0.000 1.171 100 W CA -0.775 56.784 57.345 0.356 0.000 1.035 100 W CB 1.246 30.959 29.460 0.423 0.000 1.500 100 W HN 0.496 nan 8.180 nan 0.000 0.602 101 A N 1.069 124.295 122.820 0.677 0.000 2.357 101 A HA 0.759 5.080 4.320 0.000 0.000 0.295 101 A C -2.242 175.620 177.584 0.464 0.000 1.121 101 A CA -0.447 51.889 52.037 0.497 0.000 0.742 101 A CB 0.322 19.512 19.000 0.316 0.000 1.181 101 A HN 0.562 nan 8.150 nan 0.000 0.454 102 Y N 2.748 123.219 120.300 0.285 0.000 2.391 102 Y HA 0.484 5.035 4.550 0.000 0.000 0.341 102 Y C -2.351 173.595 175.900 0.076 0.000 0.965 102 Y CA -2.058 56.159 58.100 0.195 0.000 1.067 102 Y CB 2.737 41.206 38.460 0.016 0.000 1.199 102 Y HN 0.504 nan 8.280 nan 0.000 0.450 103 P HA 0.043 nan 4.420 nan 0.000 0.272 103 P C 0.189 177.481 177.300 -0.013 0.000 1.223 103 P CA 0.011 63.135 63.100 0.040 0.000 0.784 103 P CB 0.970 32.619 31.700 -0.085 0.000 0.923 104 N N 2.167 120.837 118.700 -0.050 0.000 2.094 104 N HA -0.215 4.525 4.740 0.000 0.000 0.191 104 N C 1.492 176.937 175.510 -0.108 0.000 1.023 104 N CA 1.263 54.270 53.050 -0.071 0.000 0.857 104 N CB -0.835 37.624 38.487 -0.048 0.000 1.013 104 N HN 0.331 nan 8.380 nan 0.000 0.426 105 I N -0.683 119.761 120.570 -0.210 0.000 2.423 105 I HA -0.229 3.941 4.170 0.000 0.000 0.254 105 I C 0.465 176.481 176.117 -0.169 0.000 1.151 105 I CA 1.264 62.394 61.300 -0.284 0.000 1.421 105 I CB -0.128 37.563 38.000 -0.516 0.000 1.079 105 I HN 0.265 nan 8.210 nan 0.000 0.431 106 Y N -1.074 119.259 120.300 0.055 0.000 2.584 106 Y HA 0.330 4.881 4.550 0.000 0.000 0.254 106 Y C 1.588 177.535 175.900 0.078 0.000 1.177 106 Y CA -0.229 57.976 58.100 0.176 0.000 1.216 106 Y CB -0.487 38.179 38.460 0.343 0.000 1.172 106 Y HN 0.264 nan 8.280 nan 0.000 0.529 107 S N -2.618 113.056 115.700 -0.043 0.000 3.009 107 S HA 0.100 4.570 4.470 0.000 0.000 0.254 107 S C 0.986 175.454 174.600 -0.220 0.000 1.004 107 S CA -0.439 57.431 58.200 -0.550 0.000 1.119 107 S CB -0.086 62.350 63.200 -1.274 0.000 1.075 107 S HN 0.271 nan 8.310 nan 0.000 0.618 108 Q N 2.261 122.037 119.800 -0.040 0.000 2.217 108 Q HA -0.192 4.148 4.340 0.000 0.000 0.209 108 Q C 1.293 177.321 176.000 0.045 0.000 0.988 108 Q CA 1.947 57.752 55.803 0.003 0.000 0.878 108 Q CB -0.317 28.432 28.738 0.019 0.000 0.909 108 Q HN 0.828 nan 8.270 nan 0.000 0.424 109 D N -0.689 119.773 120.400 0.103 0.000 2.347 109 D HA -0.112 4.529 4.640 0.000 0.000 0.213 109 D C 1.218 177.597 176.300 0.131 0.000 0.985 109 D CA 0.359 54.418 54.000 0.098 0.000 0.879 109 D CB -0.205 40.644 40.800 0.081 0.000 0.919 109 D HN 0.157 nan 8.370 nan 0.000 0.526 110 F N 2.057 121.915 119.950 -0.154 0.000 2.171 110 F HA 0.109 4.636 4.527 0.000 0.000 0.300 110 F C 2.252 177.936 175.800 -0.193 0.000 1.090 110 F CA 0.845 58.713 58.000 -0.220 0.000 1.293 110 F CB -0.850 38.019 39.000 -0.219 0.000 1.013 110 F HN 0.231 nan 8.300 nan 0.000 0.486 111 G N 0.387 109.220 108.800 0.055 0.000 2.598 111 G HA2 -0.340 3.621 3.960 0.000 0.000 0.244 111 G HA3 -0.340 3.621 3.960 0.000 0.000 0.244 111 G C 0.574 175.424 174.900 -0.083 0.000 1.302 111 G CA 0.151 45.227 45.100 -0.041 0.000 0.903 111 G HN 0.226 nan 8.290 nan 0.000 0.575 112 N N 1.000 119.610 118.700 -0.150 0.000 2.626 112 N HA -0.023 4.717 4.740 0.000 0.000 0.193 112 N C 2.085 177.412 175.510 -0.304 0.000 1.213 112 N CA 1.173 54.087 53.050 -0.227 0.000 0.914 112 N CB -0.467 37.850 38.487 -0.283 0.000 0.994 112 N HN 0.813 nan 8.380 nan 0.000 0.447 113 I N -2.620 117.790 120.570 -0.268 0.000 3.444 113 I HA 0.037 4.207 4.170 0.000 0.000 0.287 113 I C 1.394 177.263 176.117 -0.413 0.000 1.302 113 I CA 0.579 61.660 61.300 -0.366 0.000 1.368 113 I CB 0.033 37.846 38.000 -0.312 0.000 1.048 113 I HN -0.110 nan 8.210 nan 0.000 0.487 114 R N 0.786 121.126 120.500 -0.266 0.000 2.290 114 R HA 0.224 4.564 4.340 0.000 0.000 0.197 114 R C -0.070 176.066 176.300 -0.274 0.000 0.913 114 R CA -0.112 55.895 56.100 -0.156 0.000 1.040 114 R CB 0.083 30.390 30.300 0.012 0.000 0.992 114 R HN 0.379 nan 8.270 nan 0.000 0.500 115 N N -0.029 118.437 118.700 -0.390 0.000 2.473 115 N HA 0.172 4.912 4.740 0.000 0.000 0.291 115 N C -1.123 174.155 175.510 -0.386 0.000 1.083 115 N CA 0.034 52.942 53.050 -0.236 0.000 0.951 115 N CB 1.020 39.413 38.487 -0.157 0.000 1.164 115 N HN -0.032 nan 8.380 nan 0.000 0.480 116 W N 0.194 121.619 121.300 0.207 0.000 2.950 116 W HA 0.409 5.070 4.660 0.000 0.000 0.340 116 W C 0.100 176.835 176.519 0.361 0.000 1.139 116 W CA -0.904 56.606 57.345 0.275 0.000 1.188 116 W CB 1.432 31.026 29.460 0.224 0.000 1.426 116 W HN 0.280 nan 8.180 nan 0.000 0.531 117 K N 2.515 123.264 120.400 0.581 0.000 2.358 117 K HA 0.636 4.956 4.320 0.000 0.000 0.260 117 K C -1.130 175.595 176.600 0.208 0.000 0.956 117 K CA -0.352 56.095 56.287 0.266 0.000 0.834 117 K CB 0.808 33.383 32.500 0.125 0.000 1.102 117 K HN 0.562 nan 8.250 nan 0.000 0.431 118 I N 3.863 124.478 120.570 0.075 0.000 2.342 118 I HA 0.230 4.401 4.170 0.000 0.000 0.291 118 I C 0.030 176.135 176.117 -0.020 0.000 1.010 118 I CA -0.389 60.848 61.300 -0.104 0.000 1.308 118 I CB 1.267 39.116 38.000 -0.252 0.000 1.400 118 I HN 0.699 nan 8.210 nan 0.000 0.488 119 E N 7.118 127.344 120.200 0.043 0.000 2.378 119 E HA 0.481 4.831 4.350 0.000 0.000 0.265 119 E C -2.569 174.169 176.600 0.229 0.000 0.932 119 E CA -2.078 54.396 56.400 0.123 0.000 0.795 119 E CB 2.136 31.877 29.700 0.069 0.000 1.296 119 E HN 0.281 nan 8.360 nan 0.000 0.438 120 P HA 0.113 nan 4.420 nan 0.000 0.279 120 P C -0.171 177.085 177.300 -0.074 0.000 1.239 120 P CA -0.130 62.919 63.100 -0.084 0.000 0.789 120 P CB 0.750 32.383 31.700 -0.111 0.000 0.933 121 G N 1.839 110.567 108.800 -0.120 0.000 2.486 121 G HA2 0.019 3.979 3.960 0.000 0.000 0.272 121 G HA3 0.019 3.979 3.960 0.000 0.000 0.272 121 G C 0.868 175.732 174.900 -0.059 0.000 1.426 121 G CA -0.316 44.774 45.100 -0.016 0.000 1.058 121 G HN 0.511 nan 8.290 nan 0.000 0.531 122 K N -0.991 119.372 120.400 -0.061 0.000 2.103 122 K HA -0.025 4.295 4.320 0.000 0.000 0.204 122 K C 0.218 176.615 176.600 -0.338 0.000 1.052 122 K CA 0.585 56.745 56.287 -0.211 0.000 0.945 122 K CB -0.126 32.199 32.500 -0.291 0.000 0.722 122 K HN 0.591 nan 8.250 nan 0.000 0.443 123 H N -0.342 118.682 119.070 -0.076 0.000 2.472 123 H HA 0.219 4.775 4.556 0.000 0.000 0.335 123 H C 0.750 175.872 175.328 -0.343 0.000 1.136 123 H CA -0.555 55.365 56.048 -0.213 0.000 1.264 123 H CB 1.640 31.238 29.762 -0.273 0.000 1.486 123 H HN -0.022 nan 8.280 nan 0.000 0.517 124 R N 1.242 121.602 120.500 -0.234 0.000 2.168 124 R HA -0.234 4.106 4.340 0.000 0.000 0.242 124 R C 0.643 176.739 176.300 -0.340 0.000 1.123 124 R CA 2.178 58.122 56.100 -0.261 0.000 0.928 124 R CB -0.051 30.130 30.300 -0.199 0.000 0.873 124 R HN 0.739 nan 8.270 nan 0.000 0.434 125 E N -1.073 118.872 120.200 -0.425 0.000 2.444 125 E HA 0.033 4.383 4.350 0.000 0.000 0.191 125 E C -0.724 175.751 176.600 -0.208 0.000 1.041 125 E CA -0.258 55.958 56.400 -0.306 0.000 0.883 125 E CB 0.399 30.015 29.700 -0.141 0.000 1.024 125 E HN 0.206 nan 8.360 nan 0.000 0.470 126 Y N -0.469 119.624 120.300 -0.344 0.000 2.403 126 Y HA 0.449 4.999 4.550 0.000 0.000 0.323 126 Y C 0.091 175.653 175.900 -0.563 0.000 1.226 126 Y CA -1.544 56.390 58.100 -0.278 0.000 1.235 126 Y CB 0.437 38.846 38.460 -0.086 0.000 1.248 126 Y HN -0.190 nan 8.280 nan 0.000 0.489 127 F N 0.071 120.106 119.950 0.142 0.000 2.620 127 F HA 0.725 5.252 4.527 0.000 0.000 0.320 127 F C -0.215 175.516 175.800 -0.115 0.000 1.069 127 F CA -1.284 56.678 58.000 -0.064 0.000 0.953 127 F CB 2.079 40.947 39.000 -0.221 0.000 1.322 127 F HN 0.346 nan 8.300 nan 0.000 0.479 128 R N 0.169 120.650 120.500 -0.032 0.000 2.837 128 R HA 0.782 5.122 4.340 0.000 0.000 0.271 128 R C -2.289 173.823 176.300 -0.314 0.000 0.993 128 R CA -0.723 55.364 56.100 -0.022 0.000 0.931 128 R CB 1.807 32.161 30.300 0.089 0.000 1.206 128 R HN 0.453 nan 8.270 nan 0.000 0.474 129 F N 0.812 120.856 119.950 0.156 0.000 2.477 129 F HA 0.420 4.947 4.527 0.000 0.000 0.335 129 F C -0.443 175.544 175.800 0.312 0.000 1.130 129 F CA -0.969 57.099 58.000 0.114 0.000 0.948 129 F CB 2.467 41.303 39.000 -0.274 0.000 1.154 129 F HN 0.129 nan 8.300 nan 0.000 0.439 130 V N 3.346 123.582 119.914 0.536 0.000 2.370 130 V HA 0.226 4.346 4.120 0.000 0.000 0.283 130 V C 0.144 176.577 176.094 0.565 0.000 1.023 130 V CA -1.112 61.483 62.300 0.491 0.000 0.857 130 V CB 1.309 33.316 31.823 0.306 0.000 0.985 130 V HN 0.729 nan 8.190 nan 0.000 0.443 131 N N 3.487 122.437 118.700 0.417 0.000 2.454 131 N HA -0.013 4.728 4.740 0.000 0.000 0.260 131 N C 1.082 176.544 175.510 -0.082 0.000 1.218 131 N CA 0.257 53.237 53.050 -0.116 0.000 0.904 131 N CB 1.168 39.483 38.487 -0.286 0.000 1.065 131 N HN 0.869 nan 8.380 nan 0.000 0.462 132 Q N 2.462 122.118 119.800 -0.240 0.000 2.050 132 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 132 Q C 1.632 177.440 176.000 -0.321 0.000 0.980 132 Q CA 1.804 57.377 55.803 -0.383 0.000 0.840 132 Q CB -0.026 28.187 28.738 -0.874 0.000 0.898 132 Q HN 0.718 nan 8.270 nan 0.000 0.424 133 S N -0.664 114.850 115.700 -0.309 0.000 2.388 133 S HA 0.027 4.497 4.470 0.000 0.000 0.223 133 S C 1.834 176.350 174.600 -0.141 0.000 1.034 133 S CA 0.404 58.468 58.200 -0.226 0.000 0.963 133 S CB -0.062 62.993 63.200 -0.241 0.000 0.827 133 S HN 0.462 nan 8.310 nan 0.000 0.481 134 L N 0.460 121.607 121.223 -0.126 0.000 2.477 134 L HA 0.345 4.685 4.340 0.000 0.000 0.220 134 L C 1.982 178.867 176.870 0.025 0.000 1.106 134 L CA 0.485 55.303 54.840 -0.038 0.000 0.851 134 L CB -0.571 41.490 42.059 0.004 0.000 0.994 134 L HN 0.589 nan 8.230 nan 0.000 0.462 135 G N 0.911 109.734 108.800 0.039 0.000 2.162 135 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 135 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 135 G C 0.452 175.439 174.900 0.145 0.000 0.976 135 G CA 0.582 45.738 45.100 0.094 0.000 0.655 135 G HN 0.417 nan 8.290 nan 0.000 0.533 136 T N -2.163 112.507 114.554 0.194 0.000 2.847 136 T HA 0.614 4.964 4.350 0.000 0.000 0.279 136 T C 0.420 175.343 174.700 0.372 0.000 0.984 136 T CA -0.181 62.078 62.100 0.265 0.000 0.988 136 T CB 2.319 71.419 68.868 0.387 0.000 1.040 136 T HN 0.518 nan 8.240 nan 0.000 0.528 137 C N 0.905 120.410 119.300 0.341 0.000 2.435 137 C HA 0.591 5.051 4.460 0.000 0.000 0.333 137 C C 0.703 175.910 174.990 0.363 0.000 1.202 137 C CA -0.995 58.243 59.018 0.367 0.000 1.830 137 C CB 0.267 28.160 27.740 0.255 0.000 2.326 137 C HN 0.855 nan 8.230 nan 0.000 0.507 138 I N 2.443 123.192 120.570 0.299 0.000 2.634 138 I HA 0.232 4.403 4.170 0.000 0.000 0.284 138 I C 0.304 176.632 176.117 0.351 0.000 1.124 138 I CA 0.747 62.152 61.300 0.175 0.000 1.417 138 I CB 0.485 38.366 38.000 -0.199 0.000 1.396 138 I HN 0.674 nan 8.210 nan 0.000 0.571 139 E N 4.842 125.237 120.200 0.324 0.000 2.308 139 E HA 0.561 4.911 4.350 0.000 0.000 0.275 139 E C -1.364 175.450 176.600 0.357 0.000 0.890 139 E CA -0.933 55.655 56.400 0.314 0.000 0.754 139 E CB 1.844 31.652 29.700 0.181 0.000 1.207 139 E HN 0.675 nan 8.360 nan 0.000 0.426 140 A N 4.073 127.087 122.820 0.323 0.000 2.451 140 A HA 0.304 4.624 4.320 0.000 0.000 0.266 140 A C -1.368 176.385 177.584 0.283 0.000 1.119 140 A CA 0.156 52.373 52.037 0.299 0.000 0.786 140 A CB -0.188 18.896 19.000 0.141 0.000 1.061 140 A HN 0.570 nan 8.150 nan 0.000 0.503 141 Y N 2.695 123.109 120.300 0.190 0.000 2.332 141 Y HA 0.485 5.035 4.550 0.000 0.000 0.325 141 Y C 0.709 176.781 175.900 0.287 0.000 1.054 141 Y CA 0.433 58.630 58.100 0.162 0.000 1.119 141 Y CB 1.022 39.522 38.460 0.066 0.000 1.168 141 Y HN 1.653 nan 8.280 nan 0.000 0.439 142 G N 4.749 113.387 108.800 -0.270 0.000 2.591 142 G HA2 -0.380 3.580 3.960 0.000 0.000 0.298 142 G HA3 -0.380 3.580 3.960 0.000 0.000 0.298 142 G C 0.298 175.222 174.900 0.040 0.000 1.195 142 G CA 0.643 45.673 45.100 -0.118 0.000 0.989 142 G HN 0.676 nan 8.290 nan 0.000 0.551 143 N N 2.745 121.477 118.700 0.054 0.000 2.238 143 N HA 0.423 5.163 4.740 0.000 0.000 0.222 143 N C 0.647 176.108 175.510 -0.082 0.000 1.133 143 N CA 1.145 54.178 53.050 -0.028 0.000 0.854 143 N CB 0.828 39.267 38.487 -0.081 0.000 1.041 143 N HN 0.980 nan 8.380 nan 0.000 0.510 144 G N -0.618 108.213 108.800 0.051 0.000 2.870 144 G HA2 0.674 4.635 3.960 0.000 0.000 0.299 144 G HA3 0.674 4.635 3.960 0.000 0.000 0.299 144 G C -1.529 173.586 174.900 0.358 0.000 1.324 144 G CA -0.502 44.612 45.100 0.023 0.000 0.808 144 G HN 0.026 nan 8.290 nan 0.000 0.535 145 L N 0.671 122.102 121.223 0.347 0.000 2.362 145 L HA 0.724 5.064 4.340 0.000 0.000 0.271 145 L C -0.058 177.060 176.870 0.415 0.000 1.002 145 L CA -0.916 54.118 54.840 0.322 0.000 0.818 145 L CB 1.950 44.055 42.059 0.076 0.000 1.298 145 L HN 0.708 nan 8.230 nan 0.000 0.420 146 I N -1.099 119.645 120.570 0.290 0.000 3.322 146 I HA 0.624 4.795 4.170 0.000 0.000 0.313 146 I C -1.161 175.109 176.117 0.256 0.000 1.129 146 I CA -0.850 60.563 61.300 0.189 0.000 0.963 146 I CB 2.475 40.388 38.000 -0.144 0.000 1.273 146 I HN 0.724 nan 8.210 nan 0.000 0.473 147 H N -0.716 118.409 119.070 0.091 0.000 2.589 147 H HA 0.776 5.332 4.556 0.000 0.000 0.351 147 H C -1.809 173.562 175.328 0.072 0.000 1.074 147 H CA -0.655 55.482 56.048 0.148 0.000 1.203 147 H CB 1.983 31.900 29.762 0.259 0.000 1.558 147 H HN 0.684 nan 8.280 nan 0.000 0.522 148 D N 1.669 122.060 120.400 -0.015 0.000 2.636 148 D HA 0.255 4.895 4.640 0.000 0.000 0.275 148 D C -0.388 175.910 176.300 -0.003 0.000 1.130 148 D CA -0.677 53.260 54.000 -0.105 0.000 1.031 148 D CB 2.397 43.146 40.800 -0.086 0.000 1.451 148 D HN 0.665 nan 8.370 nan 0.000 0.505 149 T N 0.793 115.333 114.554 -0.023 0.000 2.905 149 T HA 0.082 4.432 4.350 0.000 0.000 0.299 149 T C 0.336 175.064 174.700 0.046 0.000 1.024 149 T CA 0.074 62.183 62.100 0.015 0.000 1.151 149 T CB -0.239 68.628 68.868 -0.002 0.000 0.987 149 T HN 0.281 nan 8.240 nan 0.000 0.535 150 C N 3.601 122.943 119.300 0.070 0.000 2.653 150 C HA 0.481 4.941 4.460 0.000 0.000 0.421 150 C C 1.075 176.097 174.990 0.053 0.000 1.334 150 C CA -0.248 58.818 59.018 0.081 0.000 1.885 150 C CB -0.348 27.448 27.740 0.094 0.000 2.645 150 C HN 0.900 nan 8.230 nan 0.000 0.601 151 S N 2.706 118.436 115.700 0.050 0.000 2.652 151 S HA 0.335 4.805 4.470 0.000 0.000 0.273 151 S C 0.277 174.894 174.600 0.028 0.000 1.172 151 S CA -0.722 57.497 58.200 0.032 0.000 1.009 151 S CB 0.452 63.667 63.200 0.025 0.000 1.094 151 S HN 0.655 nan 8.310 nan 0.000 0.471 152 L N 2.960 124.192 121.223 0.015 0.000 2.265 152 L HA -0.030 4.310 4.340 0.000 0.000 0.215 152 L C 1.497 178.364 176.870 -0.006 0.000 1.117 152 L CA 1.068 55.908 54.840 0.000 0.000 0.782 152 L CB -0.107 41.939 42.059 -0.023 0.000 0.914 152 L HN 0.665 nan 8.230 nan 0.000 0.441 153 D N -0.122 120.279 120.400 0.002 0.000 2.349 153 D HA -0.004 4.636 4.640 0.000 0.000 0.215 153 D C 0.480 176.797 176.300 0.027 0.000 1.016 153 D CA 0.460 54.465 54.000 0.009 0.000 0.870 153 D CB 0.247 41.049 40.800 0.004 0.000 0.917 153 D HN 0.299 nan 8.370 nan 0.000 0.524 154 K N 1.492 121.908 120.400 0.027 0.000 2.250 154 K HA 0.103 4.424 4.320 0.000 0.000 0.285 154 K C 0.930 177.542 176.600 0.019 0.000 1.097 154 K CA -0.346 55.956 56.287 0.025 0.000 0.913 154 K CB 1.790 34.307 32.500 0.028 0.000 1.179 154 K HN -0.077 nan 8.250 nan 0.000 0.462 155 L N 3.806 125.041 121.223 0.020 0.000 2.042 155 L HA -0.196 4.144 4.340 0.000 0.000 0.210 155 L C 2.056 178.857 176.870 -0.114 0.000 1.076 155 L CA 1.880 56.716 54.840 -0.006 0.000 0.749 155 L CB -0.379 41.676 42.059 -0.005 0.000 0.893 155 L HN 0.767 nan 8.230 nan 0.000 0.432 156 A N -1.469 121.294 122.820 -0.095 0.000 2.194 156 A HA -0.241 4.079 4.320 0.000 0.000 0.220 156 A C 2.026 179.474 177.584 -0.226 0.000 1.162 156 A CA 1.689 53.639 52.037 -0.145 0.000 0.674 156 A CB -0.542 18.445 19.000 -0.021 0.000 0.789 156 A HN 0.711 nan 8.150 nan 0.000 0.470 157 Q N -0.469 119.250 119.800 -0.135 0.000 2.280 157 Q HA 0.116 4.456 4.340 0.000 0.000 0.201 157 Q C -0.545 175.398 176.000 -0.096 0.000 0.890 157 Q CA 0.022 55.804 55.803 -0.035 0.000 0.947 157 Q CB 0.437 29.221 28.738 0.078 0.000 1.081 157 Q HN 0.675 nan 8.270 nan 0.000 0.502 158 E N 0.299 120.296 120.200 -0.338 0.000 2.171 158 E HA 0.412 4.762 4.350 0.000 0.000 0.271 158 E C -1.171 175.079 176.600 -0.583 0.000 0.916 158 E CA -0.347 55.905 56.400 -0.246 0.000 0.774 158 E CB 1.207 30.857 29.700 -0.083 0.000 1.128 158 E HN -0.040 nan 8.360 nan 0.000 0.403 159 F N 0.746 120.687 119.950 -0.016 0.000 2.593 159 F HA 0.330 4.857 4.527 0.000 0.000 0.320 159 F C 0.377 176.202 175.800 0.042 0.000 1.060 159 F CA -0.901 57.097 58.000 -0.004 0.000 0.940 159 F CB 1.723 40.834 39.000 0.186 0.000 1.268 159 F HN 0.245 nan 8.300 nan 0.000 0.475 160 E N 1.905 122.238 120.200 0.222 0.000 2.175 160 E HA 0.442 4.792 4.350 0.000 0.000 0.278 160 E C -1.172 175.601 176.600 0.289 0.000 0.969 160 E CA -0.586 55.964 56.400 0.250 0.000 0.796 160 E CB 1.766 31.550 29.700 0.141 0.000 1.104 160 E HN 0.425 nan 8.360 nan 0.000 0.395 161 L N 5.201 126.619 121.223 0.325 0.000 2.287 161 L HA 0.315 4.655 4.340 0.000 0.000 0.280 161 L C -0.590 176.394 176.870 0.190 0.000 1.055 161 L CA -0.422 54.553 54.840 0.224 0.000 0.863 161 L CB 0.218 42.369 42.059 0.153 0.000 1.245 161 L HN 0.375 nan 8.230 nan 0.000 0.432 162 L N 5.876 127.196 121.223 0.161 0.000 2.290 162 L HA 0.396 4.736 4.340 0.000 0.000 0.284 162 L C -1.919 175.025 176.870 0.123 0.000 1.078 162 L CA -1.844 53.078 54.840 0.137 0.000 0.815 162 L CB 0.614 42.746 42.059 0.122 0.000 1.162 162 L HN 0.310 nan 8.230 nan 0.000 0.435 163 P HA 0.198 nan 4.420 nan 0.000 0.277 163 P C -0.564 176.790 177.300 0.090 0.000 1.240 163 P CA -0.287 62.872 63.100 0.098 0.000 0.798 163 P CB 1.330 33.082 31.700 0.086 0.000 0.979 164 T N -2.655 111.953 114.554 0.090 0.000 2.926 164 T HA 0.328 4.678 4.350 0.000 0.000 0.289 164 T C 0.721 175.461 174.700 0.065 0.000 1.054 164 T CA -0.563 61.584 62.100 0.079 0.000 1.015 164 T CB 0.778 69.700 68.868 0.091 0.000 1.167 164 T HN 0.325 nan 8.240 nan 0.000 0.526 165 D N 0.128 120.560 120.400 0.054 0.000 2.378 165 D HA -0.073 4.567 4.640 0.000 0.000 0.222 165 D C 1.774 178.098 176.300 0.040 0.000 0.980 165 D CA 0.984 55.010 54.000 0.043 0.000 0.907 165 D CB -0.288 40.532 40.800 0.034 0.000 0.899 165 D HN 0.530 nan 8.370 nan 0.000 0.527 166 S N -1.693 114.038 115.700 0.051 0.000 2.503 166 S HA 0.396 4.866 4.470 0.000 0.000 0.215 166 S C 1.835 176.461 174.600 0.044 0.000 1.003 166 S CA 0.379 58.606 58.200 0.045 0.000 0.910 166 S CB 0.165 63.399 63.200 0.057 0.000 0.790 166 S HN 0.553 nan 8.310 nan 0.000 0.514 167 G N 0.660 109.498 108.800 0.063 0.000 2.231 167 G HA2 -0.006 3.954 3.960 0.000 0.000 0.206 167 G HA3 -0.006 3.954 3.960 0.000 0.000 0.206 167 G C 0.336 175.301 174.900 0.108 0.000 0.996 167 G CA -0.069 45.069 45.100 0.064 0.000 0.645 167 G HN 1.134 nan 8.290 nan 0.000 0.498 168 A N -0.340 122.574 122.820 0.158 0.000 2.280 168 A HA 0.885 5.205 4.320 0.000 0.000 0.268 168 A C 0.705 178.408 177.584 0.198 0.000 1.111 168 A CA 0.466 52.660 52.037 0.261 0.000 0.814 168 A CB 0.718 19.918 19.000 0.333 0.000 1.093 168 A HN 1.853 nan 8.150 nan 0.000 0.498 169 V N -2.643 117.404 119.914 0.222 0.000 3.001 169 V HA 0.799 4.919 4.120 0.000 0.000 0.314 169 V C -0.539 175.689 176.094 0.223 0.000 1.099 169 V CA -0.805 61.606 62.300 0.186 0.000 0.989 169 V CB 1.382 33.298 31.823 0.154 0.000 1.040 169 V HN 0.653 nan 8.190 nan 0.000 0.434 170 V N 3.313 123.339 119.914 0.186 0.000 2.417 170 V HA 0.507 4.627 4.120 0.000 0.000 0.291 170 V C -0.165 176.021 176.094 0.152 0.000 1.024 170 V CA -0.370 62.051 62.300 0.202 0.000 0.861 170 V CB 1.579 33.494 31.823 0.152 0.000 0.985 170 V HN 0.773 nan 8.190 nan 0.000 0.436 171 I N 5.191 125.825 120.570 0.107 0.000 2.297 171 I HA 0.407 4.577 4.170 0.000 0.000 0.291 171 I C 0.179 176.355 176.117 0.097 0.000 1.033 171 I CA -0.142 61.162 61.300 0.007 0.000 1.253 171 I CB 0.756 38.559 38.000 -0.329 0.000 1.396 171 I HN 0.490 nan 8.210 nan 0.000 0.476 172 K N 4.849 125.360 120.400 0.184 0.000 2.182 172 K HA 0.371 4.691 4.320 0.000 0.000 0.262 172 K C -0.233 176.541 176.600 0.291 0.000 0.957 172 K CA -0.452 55.948 56.287 0.189 0.000 0.842 172 K CB 1.586 34.153 32.500 0.112 0.000 1.099 172 K HN 0.569 nan 8.250 nan 0.000 0.438 173 S N 3.236 119.072 115.700 0.227 0.000 2.474 173 S HA 0.086 4.556 4.470 0.000 0.000 0.276 173 S C 1.164 175.651 174.600 -0.188 0.000 1.227 173 S CA -0.769 57.440 58.200 0.014 0.000 1.050 173 S CB 0.963 64.208 63.200 0.075 0.000 0.939 173 S HN 0.482 nan 8.310 nan 0.000 0.490 174 V N 5.333 125.001 119.914 -0.410 0.000 2.343 174 V HA -0.140 3.980 4.120 0.000 0.000 0.247 174 V C 2.719 178.652 176.094 -0.268 0.000 1.051 174 V CA 2.317 64.357 62.300 -0.434 0.000 1.036 174 V CB -1.094 30.288 31.823 -0.734 0.000 0.654 174 V HN 1.027 nan 8.190 nan 0.000 0.451 175 S N -0.469 115.077 115.700 -0.258 0.000 2.383 175 S HA -0.226 4.244 4.470 0.000 0.000 0.227 175 S C 1.826 176.367 174.600 -0.098 0.000 1.026 175 S CA 1.357 59.466 58.200 -0.152 0.000 0.981 175 S CB -0.278 62.841 63.200 -0.135 0.000 0.818 175 S HN 0.700 nan 8.310 nan 0.000 0.472 176 Q N 0.248 119.995 119.800 -0.088 0.000 2.396 176 Q HA 0.293 4.633 4.340 0.000 0.000 0.220 176 Q C 1.271 177.254 176.000 -0.029 0.000 0.900 176 Q CA 0.345 56.123 55.803 -0.041 0.000 0.925 176 Q CB 0.241 28.974 28.738 -0.009 0.000 1.065 176 Q HN 0.767 nan 8.270 nan 0.000 0.535 177 G N 1.957 110.736 108.800 -0.036 0.000 2.176 177 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 177 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 177 G C -0.125 174.783 174.900 0.013 0.000 1.024 177 G CA 0.270 45.360 45.100 -0.016 0.000 0.755 177 G HN 0.124 nan 8.290 nan 0.000 0.507 178 R N -1.455 119.064 120.500 0.032 0.000 2.854 178 R HA 0.664 5.004 4.340 0.000 0.000 0.271 178 R C -0.331 176.020 176.300 0.085 0.000 0.996 178 R CA -0.531 55.599 56.100 0.050 0.000 0.961 178 R CB 1.635 31.960 30.300 0.042 0.000 1.182 178 R HN 0.201 nan 8.270 nan 0.000 0.479 179 C N 1.245 120.597 119.300 0.086 0.000 2.366 179 C HA 0.338 4.798 4.460 0.000 0.000 0.345 179 C C 0.443 175.507 174.990 0.122 0.000 1.209 179 C CA -0.760 58.325 59.018 0.111 0.000 2.050 179 C CB 1.333 29.142 27.740 0.114 0.000 2.359 179 C HN 0.499 nan 8.230 nan 0.000 0.527 180 V N 4.200 124.186 119.914 0.119 0.000 2.425 180 V HA 0.169 4.289 4.120 0.000 0.000 0.276 180 V C 0.640 176.954 176.094 0.368 0.000 1.017 180 V CA 0.851 63.235 62.300 0.139 0.000 1.062 180 V CB -0.263 31.485 31.823 -0.125 0.000 0.997 180 V HN 1.044 nan 8.190 nan 0.000 0.476 181 T N 5.795 120.514 114.554 0.275 0.000 2.945 181 T HA 0.791 5.141 4.350 0.000 0.000 0.286 181 T C -0.624 174.277 174.700 0.334 0.000 1.025 181 T CA -0.325 61.921 62.100 0.243 0.000 1.039 181 T CB 1.569 70.483 68.868 0.076 0.000 1.068 181 T HN 0.730 nan 8.240 nan 0.000 0.497 182 Y N -0.773 119.517 120.300 -0.017 0.000 2.689 182 Y HA 0.584 5.134 4.550 0.000 0.000 0.333 182 Y C -1.263 174.576 175.900 -0.101 0.000 1.208 182 Y CA -1.515 56.555 58.100 -0.050 0.000 1.055 182 Y CB 1.141 39.548 38.460 -0.089 0.000 1.304 182 Y HN 0.553 nan 8.280 nan 0.000 0.455 183 N N 1.156 119.852 118.700 -0.006 0.000 2.501 183 N HA 0.312 5.052 4.740 0.000 0.000 0.245 183 N C -2.750 172.720 175.510 -0.066 0.000 0.974 183 N CA -2.176 50.802 53.050 -0.122 0.000 0.941 183 N CB 1.921 40.378 38.487 -0.050 0.000 1.122 183 N HN 0.404 nan 8.380 nan 0.000 0.507 184 P HA -0.106 nan 4.420 nan 0.000 0.215 184 P C 0.336 177.612 177.300 -0.040 0.000 1.153 184 P CA 0.843 63.896 63.100 -0.078 0.000 0.853 184 P CB 0.383 31.980 31.700 -0.172 0.000 0.788 185 V N -0.191 119.679 119.914 -0.072 0.000 2.465 185 V HA 0.438 4.559 4.120 0.000 0.000 0.279 185 V C 0.357 176.414 176.094 -0.062 0.000 1.045 185 V CA -0.015 62.249 62.300 -0.059 0.000 0.938 185 V CB 0.984 32.769 31.823 -0.063 0.000 0.986 185 V HN 0.052 nan 8.190 nan 0.000 0.467 186 S N 5.495 121.155 115.700 -0.068 0.000 2.533 186 S HA 0.582 5.053 4.470 0.000 0.000 0.271 186 S C -2.121 172.418 174.600 -0.102 0.000 1.143 186 S CA -0.943 57.196 58.200 -0.103 0.000 0.891 186 S CB 2.388 65.497 63.200 -0.151 0.000 1.105 186 S HN 0.570 nan 8.310 nan 0.000 0.468 187 P HA 0.158 nan 4.420 nan 0.000 0.241 187 P C 0.509 177.750 177.300 -0.099 0.000 1.191 187 P CA 0.400 63.450 63.100 -0.084 0.000 0.771 187 P CB 0.019 31.672 31.700 -0.079 0.000 0.929 188 T N -1.660 112.779 114.554 -0.190 0.000 2.927 188 T HA 0.326 4.676 4.350 0.000 0.000 0.286 188 T C 0.181 174.810 174.700 -0.117 0.000 1.040 188 T CA -0.487 61.471 62.100 -0.237 0.000 1.010 188 T CB 0.680 69.174 68.868 -0.623 0.000 1.177 188 T HN -0.286 nan 8.240 nan 0.000 0.546 189 Y N 1.010 121.084 120.300 -0.377 0.000 2.578 189 Y HA 0.217 4.767 4.550 0.000 0.000 0.297 189 Y C 0.298 176.051 175.900 -0.246 0.000 1.176 189 Y CA -0.610 57.315 58.100 -0.292 0.000 1.315 189 Y CB -1.149 37.078 38.460 -0.388 0.000 1.031 189 Y HN 0.486 nan 8.280 nan 0.000 0.524 190 Y N -3.852 116.304 120.300 -0.240 0.000 2.581 190 Y HA 0.789 5.339 4.550 0.000 0.000 0.345 190 Y C -0.329 175.541 175.900 -0.049 0.000 1.036 190 Y CA -2.206 55.664 58.100 -0.384 0.000 1.042 190 Y CB 0.873 38.756 38.460 -0.961 0.000 1.289 190 Y HN -0.312 nan 8.280 nan 0.000 0.471 191 S N 0.725 116.585 115.700 0.267 0.000 2.608 191 S HA 0.578 5.048 4.470 0.000 0.000 0.291 191 S C -0.679 174.209 174.600 0.480 0.000 1.146 191 S CA -0.824 57.541 58.200 0.276 0.000 1.043 191 S CB 1.435 64.782 63.200 0.244 0.000 1.037 191 S HN 0.700 nan 8.310 nan 0.000 0.520 192 T N 2.179 116.933 114.554 0.333 0.000 2.845 192 T HA 0.441 4.791 4.350 0.000 0.000 0.288 192 T C -0.319 174.407 174.700 0.043 0.000 0.980 192 T CA -0.433 61.769 62.100 0.170 0.000 1.071 192 T CB 0.786 69.710 68.868 0.093 0.000 0.941 192 T HN 0.311 nan 8.240 nan 0.000 0.487 193 V N 4.247 124.079 119.914 -0.135 0.000 2.435 193 V HA 0.683 4.803 4.120 0.000 0.000 0.290 193 V C 0.610 176.616 176.094 -0.146 0.000 1.030 193 V CA -0.638 61.642 62.300 -0.032 0.000 0.881 193 V CB 1.410 33.231 31.823 -0.004 0.000 0.983 193 V HN 1.171 nan 8.190 nan 0.000 0.445 194 T N 2.706 117.233 114.554 -0.045 0.000 2.716 194 T HA 0.802 5.152 4.350 0.000 0.000 0.286 194 T C -0.983 173.719 174.700 0.004 0.000 1.052 194 T CA -0.867 61.183 62.100 -0.082 0.000 1.024 194 T CB 1.689 70.498 68.868 -0.098 0.000 1.349 194 T HN 0.311 nan 8.240 nan 0.000 0.525 195 L N 1.519 122.744 121.223 0.002 0.000 2.386 195 L HA 0.786 5.127 4.340 0.000 0.000 0.271 195 L C -0.356 176.528 176.870 0.023 0.000 0.993 195 L CA -0.676 54.188 54.840 0.041 0.000 0.819 195 L CB 2.159 44.256 42.059 0.062 0.000 1.294 195 L HN 1.181 nan 8.230 nan 0.000 0.414 196 S N -0.384 115.336 115.700 0.034 0.000 2.636 196 S HA 0.390 4.860 4.470 0.000 0.000 0.268 196 S C -0.704 173.911 174.600 0.024 0.000 1.159 196 S CA -0.916 57.295 58.200 0.018 0.000 0.815 196 S CB 1.316 64.519 63.200 0.004 0.000 1.130 196 S HN 0.424 nan 8.310 nan 0.000 0.471 197 T N 1.663 116.225 114.554 0.014 0.000 2.867 197 T HA 0.085 4.436 4.350 0.000 0.000 0.290 197 T C 0.336 175.051 174.700 0.024 0.000 1.025 197 T CA 0.174 62.283 62.100 0.016 0.000 1.146 197 T CB -0.938 67.934 68.868 0.007 0.000 1.024 197 T HN 0.746 nan 8.240 nan 0.000 0.519 198 C N 4.918 124.237 119.300 0.032 0.000 2.459 198 C HA 0.235 4.695 4.460 0.000 0.000 0.358 198 C C 1.375 176.384 174.990 0.032 0.000 1.162 198 C CA -0.833 58.210 59.018 0.042 0.000 1.559 198 C CB -1.802 25.969 27.740 0.052 0.000 2.132 198 C HN 0.971 nan 8.230 nan 0.000 0.536 199 D N -0.192 120.222 120.400 0.025 0.000 2.503 199 D HA 0.212 4.852 4.640 0.000 0.000 0.218 199 D C 1.345 177.654 176.300 0.014 0.000 1.183 199 D CA 0.290 54.299 54.000 0.015 0.000 0.827 199 D CB -0.327 40.475 40.800 0.004 0.000 1.034 199 D HN 0.656 nan 8.370 nan 0.000 0.510 200 G N 0.363 109.178 108.800 0.025 0.000 2.321 200 G HA2 -0.157 3.803 3.960 0.000 0.000 0.287 200 G HA3 -0.157 3.803 3.960 0.000 0.000 0.287 200 G C 0.600 175.498 174.900 -0.005 0.000 1.018 200 G CA 0.196 45.310 45.100 0.024 0.000 0.855 200 G HN 0.869 nan 8.290 nan 0.000 0.507 201 A N -0.041 122.764 122.820 -0.025 0.000 2.498 201 A HA 0.663 4.984 4.320 0.000 0.000 0.239 201 A C 1.082 178.611 177.584 -0.092 0.000 1.068 201 A CA 1.142 53.147 52.037 -0.054 0.000 0.766 201 A CB 0.346 19.308 19.000 -0.065 0.000 1.003 201 A HN 1.776 nan 8.150 nan 0.000 0.497 202 T N 0.456 114.954 114.554 -0.094 0.000 3.317 202 T HA 0.510 4.860 4.350 0.000 0.000 0.361 202 T C -0.688 173.937 174.700 -0.124 0.000 1.499 202 T CA -0.693 61.331 62.100 -0.126 0.000 1.529 202 T CB 0.226 69.048 68.868 -0.076 0.000 0.997 202 T HN 0.584 nan 8.240 nan 0.000 0.624 203 E N 2.130 122.236 120.200 -0.157 0.000 2.249 203 E HA 0.402 4.753 4.350 0.000 0.000 0.263 203 E C -2.053 174.451 176.600 -0.159 0.000 0.950 203 E CA -2.612 53.710 56.400 -0.130 0.000 0.827 203 E CB 1.891 31.526 29.700 -0.108 0.000 1.220 203 E HN 0.086 nan 8.360 nan 0.000 0.411 204 P HA -0.063 nan 4.420 nan 0.000 0.218 204 P C 0.948 178.168 177.300 -0.133 0.000 1.148 204 P CA 1.259 64.290 63.100 -0.115 0.000 0.822 204 P CB 0.317 31.969 31.700 -0.079 0.000 0.784 205 L N -2.918 118.228 121.223 -0.129 0.000 2.664 205 L HA 0.252 4.592 4.340 0.000 0.000 0.233 205 L C 1.107 177.883 176.870 -0.158 0.000 1.113 205 L CA -0.135 54.631 54.840 -0.124 0.000 0.896 205 L CB 0.355 42.363 42.059 -0.085 0.000 1.163 205 L HN -0.170 nan 8.230 nan 0.000 0.497 206 R N 0.677 121.058 120.500 -0.199 0.000 2.531 206 R HA 0.298 4.638 4.340 0.000 0.000 0.293 206 R C -1.857 174.255 176.300 -0.313 0.000 1.124 206 R CA -0.292 55.674 56.100 -0.222 0.000 0.945 206 R CB 1.511 31.730 30.300 -0.136 0.000 1.195 206 R HN -0.158 nan 8.270 nan 0.000 0.433 207 D N 2.406 122.488 120.400 -0.531 0.000 2.819 207 D HA 0.208 4.848 4.640 0.000 0.000 0.232 207 D C -0.484 175.509 176.300 -0.512 0.000 1.160 207 D CA -0.291 53.334 54.000 -0.626 0.000 0.858 207 D CB 2.317 42.508 40.800 -1.014 0.000 1.610 207 D HN 0.627 nan 8.370 nan 0.000 0.481 208 Q N 0.540 120.223 119.800 -0.195 0.000 2.139 208 Q HA 0.165 4.505 4.340 0.000 0.000 0.219 208 Q C -0.058 176.029 176.000 0.145 0.000 0.805 208 Q CA -0.155 55.688 55.803 0.066 0.000 1.024 208 Q CB 1.278 30.067 28.738 0.085 0.000 1.163 208 Q HN 0.493 nan 8.270 nan 0.000 0.485 209 T N -2.298 112.251 114.554 -0.009 0.000 2.794 209 T HA 0.566 4.916 4.350 0.000 0.000 0.280 209 T C -0.861 173.682 174.700 -0.262 0.000 0.987 209 T CA -0.495 61.612 62.100 0.011 0.000 0.993 209 T CB 0.960 69.847 68.868 0.031 0.000 0.939 209 T HN 0.113 nan 8.240 nan 0.000 0.449 210 W N 1.333 122.570 121.300 -0.104 0.000 2.902 210 W HA 0.664 5.325 4.660 0.000 0.000 0.346 210 W C -1.392 175.056 176.519 -0.118 0.000 1.139 210 W CA -1.111 56.063 57.345 -0.286 0.000 1.139 210 W CB 1.347 30.674 29.460 -0.222 0.000 1.439 210 W HN 0.558 nan 8.180 nan 0.000 0.558 211 Y N 1.173 121.609 120.300 0.227 0.000 2.393 211 Y HA 0.532 5.083 4.550 0.000 0.000 0.341 211 Y C -0.078 175.898 175.900 0.128 0.000 0.988 211 Y CA -2.060 56.121 58.100 0.136 0.000 1.078 211 Y CB 0.687 39.199 38.460 0.087 0.000 1.203 211 Y HN 0.003 nan 8.280 nan 0.000 0.453 212 L N 3.821 125.193 121.223 0.248 0.000 2.312 212 L HA 0.665 5.005 4.340 0.000 0.000 0.287 212 L C 0.323 177.283 176.870 0.151 0.000 1.091 212 L CA -0.305 54.629 54.840 0.157 0.000 0.846 212 L CB -0.143 41.977 42.059 0.101 0.000 1.219 212 L HN 0.775 nan 8.230 nan 0.000 0.439 213 A N 5.554 128.469 122.820 0.159 0.000 2.344 213 A HA 0.939 5.260 4.320 0.000 0.000 0.307 213 A C -2.604 175.050 177.584 0.117 0.000 1.151 213 A CA -1.840 50.278 52.037 0.135 0.000 0.842 213 A CB 1.064 20.161 19.000 0.162 0.000 1.350 213 A HN 0.367 nan 8.150 nan 0.000 0.459 214 P HA 0.223 nan 4.420 nan 0.000 0.270 214 P C -2.481 174.882 177.300 0.105 0.000 1.223 214 P CA -0.722 62.431 63.100 0.089 0.000 0.785 214 P CB -0.164 31.576 31.700 0.065 0.000 0.923 215 P HA 0.015 nan 4.420 nan 0.000 0.274 215 P C -0.678 176.666 177.300 0.073 0.000 1.256 215 P CA -0.095 63.076 63.100 0.119 0.000 0.795 215 P CB 0.366 32.161 31.700 0.158 0.000 1.038 216 V N -0.163 119.779 119.914 0.047 0.000 2.299 216 V HA 0.468 4.588 4.120 0.000 0.000 0.255 216 V C 0.143 176.238 176.094 0.003 0.000 1.100 216 V CA -0.020 62.292 62.300 0.021 0.000 0.938 216 V CB -0.962 30.866 31.823 0.009 0.000 1.139 216 V HN 0.308 nan 8.190 nan 0.000 0.490 217 L N 1.768 122.999 121.223 0.013 0.000 2.600 217 L HA 0.593 4.933 4.340 0.000 0.000 0.257 217 L C 0.005 176.882 176.870 0.012 0.000 1.048 217 L CA -0.802 54.041 54.840 0.005 0.000 0.869 217 L CB 2.553 44.624 42.059 0.020 0.000 1.482 217 L HN 0.392 nan 8.230 nan 0.000 0.408 218 E N 0.610 120.815 120.200 0.007 0.000 2.383 218 E HA 0.502 4.852 4.350 0.000 0.000 0.264 218 E C -0.724 175.887 176.600 0.019 0.000 1.050 218 E CA -0.284 56.122 56.400 0.009 0.000 0.896 218 E CB 1.559 31.262 29.700 0.004 0.000 0.982 218 E HN 0.542 nan 8.360 nan 0.000 0.424 219 A N 2.355 125.186 122.820 0.018 0.000 2.350 219 A HA 0.490 4.810 4.320 0.000 0.000 0.324 219 A C -0.545 177.050 177.584 0.018 0.000 1.118 219 A CA -0.629 51.422 52.037 0.023 0.000 0.783 219 A CB 1.567 20.581 19.000 0.023 0.000 1.236 219 A HN 0.496 nan 8.150 nan 0.000 0.457 220 T N 2.090 116.656 114.554 0.020 0.000 2.771 220 T HA 0.568 4.918 4.350 0.000 0.000 0.281 220 T C 0.366 175.075 174.700 0.015 0.000 0.982 220 T CA 0.126 62.236 62.100 0.016 0.000 0.978 220 T CB 1.278 70.156 68.868 0.017 0.000 0.930 220 T HN 1.095 nan 8.240 nan 0.000 0.447 221 A N 2.502 125.329 122.820 0.012 0.000 2.488 221 A HA 0.383 4.703 4.320 0.000 0.000 0.249 221 A C 1.179 178.769 177.584 0.010 0.000 1.083 221 A CA -0.470 51.573 52.037 0.010 0.000 0.768 221 A CB -0.111 18.894 19.000 0.008 0.000 1.017 221 A HN 1.001 nan 8.150 nan 0.000 0.496 222 V N 1.190 121.110 119.914 0.010 0.000 3.121 222 V HA 0.144 4.264 4.120 0.000 0.000 0.344 222 V C 0.584 176.682 176.094 0.008 0.000 1.390 222 V CA -0.400 61.906 62.300 0.010 0.000 1.177 222 V CB -1.638 30.192 31.823 0.011 0.000 1.163 222 V HN 0.873 nan 8.190 nan 0.000 0.484 223 N N 0.000 118.704 118.700 0.007 0.000 1.763 223 N HA 0.000 4.740 4.740 0.000 0.000 0.220 223 N CA 0.000 53.053 53.050 0.006 0.000 0.885 223 N CB 0.000 38.490 38.487 0.005 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667