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 3e99_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTIDLADIQA FLYRESRLLD DKAWDAWLDC YRADAVFWXP SWDDXXXXXX DATA SEQUENCE XXXXXISLIY YPNRQGLEDR VFRIKTERSS ATVPDTRTSH NIANVERESA DATA SEQUENCE DGDVHTVRFN WHTLSYRYKT VSSYFGXSRY AIDFSGDAPK IVSKYVVLKN DATA SEQUENCE DYXXXLIDIY HI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.011 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.517 32.500 0.029 0.000 1.064 3 T N 1.324 115.855 114.554 -0.039 0.000 2.743 3 T HA 0.608 4.961 4.350 0.004 0.000 0.293 3 T C 0.083 174.696 174.700 -0.145 0.000 0.945 3 T CA -0.670 61.394 62.100 -0.061 0.000 1.030 3 T CB 0.393 69.235 68.868 -0.043 0.000 0.912 3 T HN 0.237 nan 8.240 nan 0.000 0.483 4 I N 4.124 124.554 120.570 -0.234 0.000 2.466 4 I HA 0.454 4.626 4.170 0.004 0.000 0.289 4 I C -0.530 175.352 176.117 -0.392 0.000 1.026 4 I CA -0.727 60.279 61.300 -0.490 0.000 1.078 4 I CB 1.874 39.251 38.000 -1.038 0.000 1.249 4 I HN 0.904 nan 8.210 nan 0.000 0.429 5 D N 4.554 124.762 120.400 -0.319 0.000 2.654 5 D HA 0.264 4.907 4.640 0.004 0.000 0.255 5 D C 0.779 176.959 176.300 -0.201 0.000 1.101 5 D CA -0.727 53.152 54.000 -0.202 0.000 1.116 5 D CB 1.025 41.756 40.800 -0.115 0.000 1.348 5 D HN 0.208 nan 8.370 nan 0.000 0.609 6 L N 0.427 121.585 121.223 -0.109 0.000 2.083 6 L HA 0.051 4.394 4.340 0.004 0.000 0.209 6 L C 2.110 178.926 176.870 -0.091 0.000 1.083 6 L CA 2.459 57.253 54.840 -0.077 0.000 0.752 6 L CB -1.182 40.862 42.059 -0.026 0.000 0.899 6 L HN 0.606 nan 8.230 nan 0.000 0.433 7 A N -0.838 121.934 122.820 -0.081 0.000 1.933 7 A HA -0.210 4.113 4.320 0.004 0.000 0.218 7 A C 1.988 179.512 177.584 -0.099 0.000 1.175 7 A CA 1.819 53.810 52.037 -0.076 0.000 0.628 7 A CB -0.772 18.205 19.000 -0.040 0.000 0.814 7 A HN 0.543 nan 8.150 nan 0.000 0.444 8 D N 0.141 120.468 120.400 -0.121 0.000 2.117 8 D HA -0.129 4.514 4.640 0.004 0.000 0.197 8 D C 1.882 178.161 176.300 -0.036 0.000 0.987 8 D CA 1.310 55.244 54.000 -0.110 0.000 0.829 8 D CB -0.353 40.306 40.800 -0.234 0.000 0.961 8 D HN 0.546 nan 8.370 nan 0.000 0.460 9 I N 0.909 121.424 120.570 -0.093 0.000 2.179 9 I HA -0.281 3.891 4.170 0.004 0.000 0.242 9 I C 2.527 178.634 176.117 -0.018 0.000 1.088 9 I CA 1.091 62.435 61.300 0.073 0.000 1.357 9 I CB -0.271 37.743 38.000 0.023 0.000 1.051 9 I HN -0.046 nan 8.210 nan 0.000 0.409 10 Q N 0.600 120.268 119.800 -0.220 0.000 2.096 10 Q HA -0.207 4.135 4.340 0.004 0.000 0.204 10 Q C 2.483 177.948 176.000 -0.892 0.000 0.982 10 Q CA 1.769 57.198 55.803 -0.623 0.000 0.850 10 Q CB -0.310 28.105 28.738 -0.537 0.000 0.901 10 Q HN 0.600 nan 8.270 nan 0.000 0.422 11 A N 0.550 123.138 122.820 -0.388 0.000 1.908 11 A HA -0.212 4.110 4.320 0.004 0.000 0.218 11 A C 1.857 179.404 177.584 -0.062 0.000 1.181 11 A CA 1.292 53.223 52.037 -0.176 0.000 0.627 11 A CB -0.781 18.215 19.000 -0.006 0.000 0.818 11 A HN 0.465 nan 8.150 nan 0.000 0.445 12 F N 0.677 120.563 119.950 -0.108 0.000 2.102 12 F HA -0.108 4.422 4.527 0.004 0.000 0.298 12 F C 1.899 177.662 175.800 -0.063 0.000 1.105 12 F CA 1.579 59.553 58.000 -0.045 0.000 1.239 12 F CB -0.376 38.633 39.000 0.015 0.000 0.991 12 F HN 0.136 nan 8.300 nan 0.000 0.474 13 L N -0.962 120.093 121.223 -0.280 0.000 2.079 13 L HA -0.276 4.067 4.340 0.004 0.000 0.210 13 L C 2.476 179.237 176.870 -0.181 0.000 1.081 13 L CA 1.141 55.761 54.840 -0.367 0.000 0.752 13 L CB -1.065 40.715 42.059 -0.464 0.000 0.896 13 L HN 0.169 nan 8.230 nan 0.000 0.433 14 Y N -0.149 120.048 120.300 -0.173 0.000 2.200 14 Y HA -0.190 4.362 4.550 0.004 0.000 0.290 14 Y C 2.782 178.607 175.900 -0.126 0.000 1.137 14 Y CA 0.931 58.961 58.100 -0.117 0.000 1.163 14 Y CB -0.954 37.470 38.460 -0.060 0.000 0.988 14 Y HN 0.131 nan 8.280 nan 0.000 0.518 15 R N 0.583 121.080 120.500 -0.006 0.000 2.073 15 R HA -0.163 4.179 4.340 0.004 0.000 0.234 15 R C 2.310 178.548 176.300 -0.104 0.000 1.134 15 R CA 1.610 57.681 56.100 -0.048 0.000 0.952 15 R CB -0.295 29.980 30.300 -0.042 0.000 0.850 15 R HN 0.279 nan 8.270 nan 0.000 0.433 16 E N 0.458 120.488 120.200 -0.285 0.000 2.070 16 E HA -0.215 4.138 4.350 0.004 0.000 0.197 16 E C 1.784 178.423 176.600 0.066 0.000 1.004 16 E CA 2.115 58.418 56.400 -0.162 0.000 0.805 16 E CB -0.111 29.331 29.700 -0.429 0.000 0.744 16 E HN 0.516 nan 8.360 nan 0.000 0.451 17 S N 0.410 116.075 115.700 -0.059 0.000 2.402 17 S HA -0.155 4.318 4.470 0.004 0.000 0.229 17 S C 2.142 176.596 174.600 -0.242 0.000 1.021 17 S CA 1.093 59.147 58.200 -0.243 0.000 0.974 17 S CB -0.418 62.658 63.200 -0.206 0.000 0.800 17 S HN 0.253 nan 8.310 nan 0.000 0.484 18 R N 1.239 121.683 120.500 -0.094 0.000 2.105 18 R HA 0.033 4.375 4.340 0.004 0.000 0.239 18 R C 2.204 178.447 176.300 -0.095 0.000 1.135 18 R CA 1.441 57.498 56.100 -0.072 0.000 0.967 18 R CB -0.567 29.715 30.300 -0.029 0.000 0.861 18 R HN 0.478 nan 8.270 nan 0.000 0.442 19 L N 0.534 121.731 121.223 -0.043 0.000 2.131 19 L HA -0.177 4.165 4.340 0.004 0.000 0.210 19 L C 2.318 179.067 176.870 -0.202 0.000 1.092 19 L CA 0.969 55.786 54.840 -0.039 0.000 0.759 19 L CB -0.326 41.822 42.059 0.149 0.000 0.903 19 L HN 0.279 nan 8.230 nan 0.000 0.435 20 L N -0.700 120.372 121.223 -0.252 0.000 2.044 20 L HA -0.172 4.171 4.340 0.004 0.000 0.205 20 L C 2.191 178.888 176.870 -0.288 0.000 1.075 20 L CA 0.991 55.608 54.840 -0.372 0.000 0.747 20 L CB -0.539 41.292 42.059 -0.380 0.000 0.903 20 L HN 0.228 nan 8.230 nan 0.000 0.435 21 D N -0.077 120.215 120.400 -0.181 0.000 2.178 21 D HA -0.156 4.487 4.640 0.004 0.000 0.201 21 D C 1.229 177.433 176.300 -0.160 0.000 0.980 21 D CA 1.142 55.099 54.000 -0.072 0.000 0.842 21 D CB -0.112 40.697 40.800 0.015 0.000 0.948 21 D HN 0.283 nan 8.370 nan 0.000 0.472 22 D N 0.094 120.357 120.400 -0.227 0.000 2.340 22 D HA 0.038 4.681 4.640 0.004 0.000 0.217 22 D C 0.277 176.324 176.300 -0.423 0.000 1.081 22 D CA 0.016 53.868 54.000 -0.247 0.000 0.842 22 D CB 0.247 40.942 40.800 -0.175 0.000 0.934 22 D HN 0.168 nan 8.370 nan 0.000 0.511 23 K N -0.452 119.511 120.400 -0.729 0.000 3.129 23 K HA -0.192 4.130 4.320 0.004 0.000 0.273 23 K C -0.042 175.728 176.600 -1.385 0.000 1.123 23 K CA 0.603 56.031 56.287 -1.431 0.000 0.800 23 K CB -1.940 30.059 32.500 -0.835 0.000 1.238 23 K HN 0.166 nan 8.250 nan 0.000 0.492 24 A N 0.319 122.641 122.820 -0.830 0.000 3.078 24 A HA 0.294 4.617 4.320 0.004 0.000 0.279 24 A C 0.872 178.332 177.584 -0.206 0.000 1.594 24 A CA -0.650 51.138 52.037 -0.415 0.000 1.301 24 A CB -0.621 18.266 19.000 -0.189 0.000 1.162 24 A HN 0.494 nan 8.150 nan 0.000 0.585 25 W N 0.208 121.541 121.300 0.055 0.000 2.381 25 W HA -0.095 4.570 4.660 0.009 0.000 0.301 25 W C 1.138 177.784 176.519 0.212 0.000 1.205 25 W CA 0.784 58.202 57.345 0.122 0.000 1.285 25 W CB 0.027 29.506 29.460 0.032 0.000 1.133 25 W HN 0.508 nan 8.180 nan 0.000 0.521 26 D N 0.479 121.073 120.400 0.323 0.000 2.117 26 D HA -0.142 4.500 4.640 0.004 0.000 0.198 26 D C 2.264 178.673 176.300 0.183 0.000 0.982 26 D CA 1.839 55.971 54.000 0.220 0.000 0.828 26 D CB -0.995 39.891 40.800 0.142 0.000 0.967 26 D HN 0.104 nan 8.370 nan 0.000 0.464 27 A N 0.407 123.319 122.820 0.153 0.000 1.902 27 A HA -0.178 4.145 4.320 0.004 0.000 0.217 27 A C 2.147 179.842 177.584 0.185 0.000 1.181 27 A CA 1.490 53.602 52.037 0.126 0.000 0.623 27 A CB -1.234 17.813 19.000 0.079 0.000 0.818 27 A HN 0.398 nan 8.150 nan 0.000 0.443 28 W N 0.648 121.998 121.300 0.085 0.000 2.335 28 W HA -0.187 4.476 4.660 0.005 0.000 0.311 28 W C 1.751 178.418 176.519 0.246 0.000 1.213 28 W CA 2.002 59.437 57.345 0.149 0.000 1.274 28 W CB -0.499 29.062 29.460 0.169 0.000 1.148 28 W HN 0.253 nan 8.180 nan 0.000 0.498 29 L N 0.400 121.704 121.223 0.135 0.000 2.127 29 L HA -0.242 4.101 4.340 0.004 0.000 0.211 29 L C 1.878 178.721 176.870 -0.046 0.000 1.089 29 L CA 1.630 56.404 54.840 -0.111 0.000 0.757 29 L CB -0.824 41.263 42.059 0.046 0.000 0.899 29 L HN -0.109 nan 8.230 nan 0.000 0.434 30 D N -1.102 119.311 120.400 0.021 0.000 2.378 30 D HA -0.084 4.559 4.640 0.004 0.000 0.227 30 D C 1.854 178.157 176.300 0.006 0.000 1.012 30 D CA 0.633 54.644 54.000 0.019 0.000 0.905 30 D CB -0.080 40.741 40.800 0.035 0.000 0.895 30 D HN 0.396 nan 8.370 nan 0.000 0.532 31 C N 0.118 119.407 119.300 -0.019 0.000 2.562 31 C HA 0.031 4.493 4.460 0.004 0.000 0.266 31 C C 0.472 175.333 174.990 -0.214 0.000 1.382 31 C CA -0.351 58.644 59.018 -0.039 0.000 1.742 31 C CB -1.505 26.154 27.740 -0.136 0.000 1.812 31 C HN 0.132 nan 8.230 nan 0.000 0.559 32 Y N 0.277 120.461 120.300 -0.192 0.000 2.352 32 Y HA 0.453 5.007 4.550 0.006 0.000 0.339 32 Y C 0.606 176.428 175.900 -0.129 0.000 0.992 32 Y CA -0.794 57.197 58.100 -0.181 0.000 1.100 32 Y CB 0.448 38.745 38.460 -0.271 0.000 1.192 32 Y HN 0.000 nan 8.280 nan 0.000 0.458 33 R N 1.189 121.696 120.500 0.012 0.000 2.643 33 R HA 0.272 4.614 4.340 0.004 0.000 0.270 33 R C 1.149 177.457 176.300 0.014 0.000 1.061 33 R CA 0.573 56.668 56.100 -0.009 0.000 1.107 33 R CB 0.675 30.957 30.300 -0.030 0.000 0.999 33 R HN 1.004 nan 8.270 nan 0.000 0.460 34 A N 2.710 125.527 122.820 -0.006 0.000 1.986 34 A HA -0.198 4.125 4.320 0.004 0.000 0.220 34 A C 1.082 178.660 177.584 -0.010 0.000 1.171 34 A CA 1.994 54.023 52.037 -0.013 0.000 0.640 34 A CB -0.349 18.640 19.000 -0.018 0.000 0.811 34 A HN 0.889 nan 8.150 nan 0.000 0.451 35 D N -0.317 120.083 120.400 0.001 0.000 2.358 35 D HA 0.389 5.031 4.640 0.004 0.000 0.224 35 D C 0.452 176.770 176.300 0.030 0.000 1.123 35 D CA 0.330 54.334 54.000 0.008 0.000 0.833 35 D CB -0.689 40.115 40.800 0.005 0.000 0.946 35 D HN 0.359 nan 8.370 nan 0.000 0.505 36 A N 0.386 123.237 122.820 0.052 0.000 2.511 36 A HA 0.374 4.696 4.320 0.004 0.000 0.242 36 A C 0.208 177.864 177.584 0.120 0.000 1.069 36 A CA -0.326 51.777 52.037 0.110 0.000 0.763 36 A CB 0.508 19.639 19.000 0.219 0.000 1.001 36 A HN 0.142 nan 8.150 nan 0.000 0.498 37 V N 2.774 122.774 119.914 0.144 0.000 2.472 37 V HA 0.513 4.635 4.120 0.004 0.000 0.290 37 V C -0.552 175.717 176.094 0.292 0.000 1.037 37 V CA -0.202 62.196 62.300 0.165 0.000 0.908 37 V CB 1.153 33.077 31.823 0.168 0.000 0.985 37 V HN 0.743 nan 8.190 nan 0.000 0.454 38 F N 5.174 125.216 119.950 0.153 0.000 2.539 38 F HA 0.720 5.251 4.527 0.007 0.000 0.328 38 F C -1.052 174.944 175.800 0.327 0.000 1.148 38 F CA -0.796 57.346 58.000 0.235 0.000 0.940 38 F CB 1.368 40.497 39.000 0.214 0.000 1.194 38 F HN 0.619 nan 8.300 nan 0.000 0.438 42 S N -0.115 115.539 115.700 -0.078 0.000 2.632 42 S HA 0.614 5.087 4.470 0.004 0.000 0.267 42 S C -0.757 173.787 174.600 -0.094 0.000 1.276 42 S CA -0.501 57.698 58.200 -0.001 0.000 0.998 42 S CB 0.314 63.559 63.200 0.075 0.000 0.953 42 S HN 0.361 nan 8.310 nan 0.000 0.547 43 W N 0.239 121.528 121.300 -0.018 0.000 2.335 43 W HA 0.485 5.147 4.660 0.003 0.000 0.307 43 W C 0.244 176.764 176.519 0.002 0.000 1.117 43 W CA 0.001 57.336 57.345 -0.016 0.000 1.228 43 W CB 0.556 29.997 29.460 -0.032 0.000 1.240 43 W HN 0.763 nan 8.180 nan 0.000 0.468 44 D N 3.610 124.123 120.400 0.188 0.000 2.518 44 D HA 0.318 4.960 4.640 0.004 0.000 0.230 44 D C -0.374 176.011 176.300 0.141 0.000 1.138 44 D CA -0.418 53.661 54.000 0.131 0.000 0.964 44 D CB 0.159 41.008 40.800 0.081 0.000 1.011 44 D HN 0.396 nan 8.370 nan 0.000 0.517 58 S N 3.976 119.762 115.700 0.144 0.000 2.681 58 S HA 0.838 5.311 4.470 0.004 0.000 0.299 58 S C 1.325 176.008 174.600 0.139 0.000 1.113 58 S CA -0.473 57.859 58.200 0.220 0.000 1.013 58 S CB 1.901 65.352 63.200 0.418 0.000 1.076 58 S HN 0.788 nan 8.310 nan 0.000 0.534 59 L N 0.585 121.875 121.223 0.112 0.000 2.072 59 L HA 0.218 4.561 4.340 0.004 0.000 0.205 59 L C 0.045 176.966 176.870 0.085 0.000 1.079 59 L CA 1.290 56.182 54.840 0.087 0.000 0.752 59 L CB -0.265 41.839 42.059 0.075 0.000 0.906 59 L HN 0.470 nan 8.230 nan 0.000 0.436 60 I N -1.852 118.796 120.570 0.130 0.000 2.656 60 I HA 0.280 4.452 4.170 0.004 0.000 0.292 60 I C -1.545 174.691 176.117 0.199 0.000 1.144 60 I CA -0.718 60.613 61.300 0.052 0.000 1.038 60 I CB 2.712 40.761 38.000 0.082 0.000 1.244 60 I HN -0.188 nan 8.210 nan 0.000 0.420 61 Y N 6.718 126.890 120.300 -0.213 0.000 2.396 61 Y HA 0.607 5.159 4.550 0.004 0.000 0.332 61 Y C -2.044 173.625 175.900 -0.386 0.000 1.034 61 Y CA -0.895 57.138 58.100 -0.111 0.000 1.057 61 Y CB 1.352 39.785 38.460 -0.046 0.000 1.220 61 Y HN 0.356 nan 8.280 nan 0.000 0.440 62 Y N 7.420 127.398 120.300 -0.536 0.000 2.373 62 Y HA 0.410 4.962 4.550 0.003 0.000 0.336 62 Y C -2.082 173.383 175.900 -0.726 0.000 0.979 62 Y CA -2.805 54.969 58.100 -0.542 0.000 1.080 62 Y CB 1.882 40.200 38.460 -0.238 0.000 1.190 62 Y HN 0.437 nan 8.280 nan 0.000 0.446 63 P HA 0.008 nan 4.420 nan 0.000 0.240 63 P C -0.739 176.516 177.300 -0.074 0.000 1.190 63 P CA 0.877 63.821 63.100 -0.261 0.000 0.781 63 P CB 0.714 32.359 31.700 -0.093 0.000 0.931 64 N N -2.117 116.550 118.700 -0.055 0.000 3.106 64 N HA 0.186 4.928 4.740 0.004 0.000 0.253 64 N C 0.504 175.976 175.510 -0.063 0.000 1.506 64 N CA -0.983 52.048 53.050 -0.031 0.000 0.876 64 N CB 0.312 38.779 38.487 -0.033 0.000 1.452 64 N HN -0.419 nan 8.380 nan 0.000 0.542 65 R N -0.595 119.862 120.500 -0.072 0.000 2.148 65 R HA -0.074 4.268 4.340 0.004 0.000 0.227 65 R C 1.645 177.821 176.300 -0.206 0.000 1.103 65 R CA 1.181 57.199 56.100 -0.138 0.000 0.983 65 R CB -0.124 30.118 30.300 -0.096 0.000 0.874 65 R HN 0.756 nan 8.270 nan 0.000 0.451 66 Q N -0.390 119.314 119.800 -0.160 0.000 2.133 66 Q HA -0.187 4.155 4.340 0.004 0.000 0.208 66 Q C 1.761 177.591 176.000 -0.283 0.000 0.991 66 Q CA 2.071 57.771 55.803 -0.172 0.000 0.867 66 Q CB -0.363 28.304 28.738 -0.118 0.000 0.911 66 Q HN 0.494 nan 8.270 nan 0.000 0.417 67 G N 0.781 109.340 108.800 -0.401 0.000 2.442 67 G HA2 -0.230 3.733 3.960 0.004 0.000 0.219 67 G HA3 -0.230 3.733 3.960 0.004 0.000 0.219 67 G C 1.364 175.559 174.900 -1.176 0.000 1.141 67 G CA 0.802 45.429 45.100 -0.788 0.000 0.763 67 G HN 0.338 nan 8.290 nan 0.000 0.554 68 L N -0.131 120.518 121.223 -0.956 0.000 2.093 68 L HA -0.011 4.332 4.340 0.004 0.000 0.208 68 L C 2.884 179.563 176.870 -0.319 0.000 1.085 68 L CA 1.026 55.474 54.840 -0.653 0.000 0.755 68 L CB -0.347 41.410 42.059 -0.502 0.000 0.904 68 L HN 0.296 nan 8.230 nan 0.000 0.435 69 E N 0.082 120.131 120.200 -0.251 0.000 2.051 69 E HA -0.223 4.129 4.350 0.004 0.000 0.192 69 E C 1.735 178.286 176.600 -0.082 0.000 0.991 69 E CA 1.410 57.746 56.400 -0.107 0.000 0.799 69 E CB -0.037 29.610 29.700 -0.089 0.000 0.748 69 E HN 0.455 nan 8.360 nan 0.000 0.449 70 D N 0.246 120.553 120.400 -0.155 0.000 2.144 70 D HA -0.153 4.490 4.640 0.004 0.000 0.199 70 D C 1.987 178.248 176.300 -0.064 0.000 0.984 70 D CA 0.887 54.828 54.000 -0.099 0.000 0.834 70 D CB -0.168 40.548 40.800 -0.139 0.000 0.955 70 D HN -0.028 nan 8.370 nan 0.000 0.465 71 R N 0.814 121.217 120.500 -0.161 0.000 2.081 71 R HA -0.075 4.268 4.340 0.004 0.000 0.235 71 R C 2.157 178.365 176.300 -0.155 0.000 1.131 71 R CA 0.758 56.778 56.100 -0.134 0.000 0.960 71 R CB -0.575 29.621 30.300 -0.174 0.000 0.856 71 R HN -0.019 nan 8.270 nan 0.000 0.436 72 V N 0.467 120.291 119.914 -0.150 0.000 2.407 72 V HA -0.215 3.907 4.120 0.004 0.000 0.248 72 V C 1.949 177.913 176.094 -0.217 0.000 1.055 72 V CA 1.896 64.056 62.300 -0.233 0.000 1.049 72 V CB -0.630 31.169 31.823 -0.041 0.000 0.662 72 V HN 0.308 nan 8.190 nan 0.000 0.455 73 F N 0.996 120.842 119.950 -0.173 0.000 2.095 73 F HA -0.215 4.308 4.527 -0.007 0.000 0.298 73 F C 2.660 178.371 175.800 -0.149 0.000 1.104 73 F CA 2.285 60.205 58.000 -0.133 0.000 1.232 73 F CB -0.243 38.701 39.000 -0.093 0.000 0.987 73 F HN -0.048 nan 8.300 nan 0.000 0.475 74 R N 0.475 121.000 120.500 0.042 0.000 2.081 74 R HA -0.180 4.162 4.340 0.004 0.000 0.235 74 R C 2.292 178.494 176.300 -0.162 0.000 1.131 74 R CA 2.126 58.212 56.100 -0.024 0.000 0.960 74 R CB -0.571 29.724 30.300 -0.008 0.000 0.856 74 R HN 0.398 nan 8.270 nan 0.000 0.436 75 I N 1.043 121.448 120.570 -0.274 0.000 2.179 75 I HA -0.296 3.877 4.170 0.004 0.000 0.242 75 I C 2.312 178.183 176.117 -0.409 0.000 1.088 75 I CA 1.566 62.631 61.300 -0.393 0.000 1.357 75 I CB -0.172 37.417 38.000 -0.684 0.000 1.051 75 I HN 0.176 nan 8.210 nan 0.000 0.409 76 K N 0.031 120.144 120.400 -0.477 0.000 2.063 76 K HA -0.158 4.164 4.320 0.004 0.000 0.208 76 K C 2.099 178.524 176.600 -0.291 0.000 1.048 76 K CA 1.968 58.039 56.287 -0.360 0.000 0.928 76 K CB -0.397 31.866 32.500 -0.395 0.000 0.713 76 K HN 0.341 nan 8.250 nan 0.000 0.442 77 T N 1.333 115.688 114.554 -0.332 0.000 2.708 77 T HA -0.136 4.217 4.350 0.004 0.000 0.266 77 T C 1.625 176.249 174.700 -0.125 0.000 1.037 77 T CA 1.333 63.302 62.100 -0.220 0.000 1.146 77 T CB -0.166 68.617 68.868 -0.141 0.000 0.865 77 T HN 0.325 nan 8.240 nan 0.000 0.435 78 E N 0.883 121.014 120.200 -0.115 0.000 2.085 78 E HA -0.132 4.220 4.350 0.004 0.000 0.194 78 E C 2.502 179.059 176.600 -0.071 0.000 0.994 78 E CA 0.968 57.322 56.400 -0.075 0.000 0.801 78 E CB -0.122 29.538 29.700 -0.067 0.000 0.743 78 E HN 0.388 nan 8.360 nan 0.000 0.453 79 R N 0.461 120.907 120.500 -0.090 0.000 2.189 79 R HA -0.048 4.295 4.340 0.004 0.000 0.218 79 R C 2.568 178.841 176.300 -0.045 0.000 1.074 79 R CA 1.169 57.234 56.100 -0.057 0.000 0.991 79 R CB -0.102 30.180 30.300 -0.031 0.000 0.883 79 R HN 0.151 nan 8.270 nan 0.000 0.457 80 S N 0.055 115.717 115.700 -0.063 0.000 2.453 80 S HA -0.087 4.386 4.470 0.004 0.000 0.231 80 S C 1.843 176.420 174.600 -0.038 0.000 1.005 80 S CA 1.186 59.355 58.200 -0.052 0.000 0.949 80 S CB 0.028 63.184 63.200 -0.074 0.000 0.774 80 S HN 0.292 nan 8.310 nan 0.000 0.510 81 S N 1.150 116.828 115.700 -0.037 0.000 2.503 81 S HA 0.574 5.046 4.470 0.004 0.000 0.215 81 S C 0.819 175.404 174.600 -0.026 0.000 1.003 81 S CA -0.004 58.179 58.200 -0.027 0.000 0.910 81 S CB -0.376 62.809 63.200 -0.025 0.000 0.790 81 S HN 0.736 nan 8.310 nan 0.000 0.514 82 A N 2.138 124.942 122.820 -0.028 0.000 2.440 82 A HA 0.568 4.891 4.320 0.004 0.000 0.251 82 A C 0.407 177.976 177.584 -0.026 0.000 1.089 82 A CA -0.204 51.817 52.037 -0.027 0.000 0.779 82 A CB 0.051 19.035 19.000 -0.027 0.000 1.022 82 A HN 0.331 nan 8.150 nan 0.000 0.492 83 T N 0.654 115.190 114.554 -0.030 0.000 2.944 83 T HA 0.573 4.925 4.350 0.004 0.000 0.284 83 T C 0.690 175.369 174.700 -0.035 0.000 1.010 83 T CA 0.120 62.201 62.100 -0.032 0.000 1.025 83 T CB 1.227 70.073 68.868 -0.037 0.000 1.079 83 T HN 1.193 nan 8.240 nan 0.000 0.516 84 V N 2.663 122.559 119.914 -0.031 0.000 2.788 84 V HA 0.324 4.446 4.120 0.004 0.000 0.307 84 V C -1.534 174.526 176.094 -0.057 0.000 1.069 84 V CA -1.092 61.192 62.300 -0.027 0.000 1.173 84 V CB -0.766 31.049 31.823 -0.014 0.000 0.925 84 V HN 0.663 nan 8.190 nan 0.000 0.492 85 P HA 0.293 nan 4.420 nan 0.000 0.275 85 P C -0.790 176.508 177.300 -0.003 0.000 1.227 85 P CA -0.136 62.960 63.100 -0.006 0.000 0.781 85 P CB 1.313 33.024 31.700 0.019 0.000 0.906 86 D N 0.789 121.199 120.400 0.016 0.000 2.411 86 D HA 0.185 4.827 4.640 0.004 0.000 0.251 86 D C -0.367 175.951 176.300 0.029 0.000 1.201 86 D CA -0.065 53.941 54.000 0.010 0.000 0.996 86 D CB 0.600 41.402 40.800 0.003 0.000 1.101 86 D HN 0.132 nan 8.370 nan 0.000 0.504 87 T N 2.173 116.739 114.554 0.019 0.000 2.728 87 T HA 0.368 4.720 4.350 0.004 0.000 0.296 87 T C 0.103 174.844 174.700 0.068 0.000 0.940 87 T CA -0.392 61.744 62.100 0.060 0.000 1.013 87 T CB 0.285 69.196 68.868 0.071 0.000 0.912 87 T HN 0.147 nan 8.240 nan 0.000 0.484 88 R N 2.389 122.975 120.500 0.143 0.000 2.312 88 R HA 0.563 4.905 4.340 0.004 0.000 0.311 88 R C 0.464 176.864 176.300 0.168 0.000 1.004 88 R CA -0.704 55.475 56.100 0.133 0.000 0.902 88 R CB 1.016 31.412 30.300 0.159 0.000 1.073 88 R HN 0.677 nan 8.270 nan 0.000 0.457 89 T N -1.788 112.848 114.554 0.137 0.000 2.924 89 T HA 0.529 4.881 4.350 0.004 0.000 0.291 89 T C -0.324 174.471 174.700 0.159 0.000 1.045 89 T CA -0.875 61.337 62.100 0.187 0.000 1.015 89 T CB 2.007 71.018 68.868 0.239 0.000 1.103 89 T HN 0.337 nan 8.240 nan 0.000 0.496 90 S N 0.754 116.544 115.700 0.150 0.000 2.737 90 S HA 0.393 4.866 4.470 0.004 0.000 0.269 90 S C -1.408 173.261 174.600 0.115 0.000 1.150 90 S CA -0.657 57.620 58.200 0.127 0.000 1.077 90 S CB -0.016 63.217 63.200 0.055 0.000 1.075 90 S HN 0.779 nan 8.310 nan 0.000 0.476 91 H N 2.997 122.112 119.070 0.076 0.000 2.629 91 H HA 0.474 5.032 4.556 0.003 0.000 0.357 91 H C 0.229 175.611 175.328 0.090 0.000 1.121 91 H CA 0.110 56.228 56.048 0.118 0.000 1.406 91 H CB 0.556 30.380 29.762 0.104 0.000 1.456 91 H HN 0.480 nan 8.280 nan 0.000 0.579 92 N N 3.180 122.028 118.700 0.245 0.000 2.577 92 N HA 0.157 4.900 4.740 0.004 0.000 0.275 92 N C -1.118 174.560 175.510 0.280 0.000 1.091 92 N CA -0.411 52.749 53.050 0.183 0.000 0.843 92 N CB 1.807 40.379 38.487 0.142 0.000 1.295 92 N HN 0.310 nan 8.380 nan 0.000 0.530 93 I N 1.799 122.496 120.570 0.212 0.000 2.336 93 I HA 0.554 4.726 4.170 0.004 0.000 0.292 93 I C 0.425 176.679 176.117 0.229 0.000 0.991 93 I CA -0.684 60.765 61.300 0.248 0.000 1.227 93 I CB 0.872 38.917 38.000 0.076 0.000 1.366 93 I HN 0.407 nan 8.210 nan 0.000 0.466 94 A N 4.984 127.978 122.820 0.291 0.000 2.515 94 A HA 0.710 5.033 4.320 0.004 0.000 0.296 94 A C 0.088 177.816 177.584 0.240 0.000 1.094 94 A CA -0.590 51.580 52.037 0.221 0.000 0.718 94 A CB 0.846 19.954 19.000 0.181 0.000 1.307 94 A HN 0.710 nan 8.150 nan 0.000 0.408 95 N N -0.907 117.898 118.700 0.175 0.000 2.738 95 N HA -0.130 4.613 4.740 0.004 0.000 0.249 95 N C -0.461 175.163 175.510 0.191 0.000 1.047 95 N CA 1.026 54.169 53.050 0.155 0.000 0.707 95 N CB -1.611 36.955 38.487 0.132 0.000 0.937 95 N HN 0.609 nan 8.380 nan 0.000 0.545 96 V N 0.188 120.216 119.914 0.190 0.000 2.479 96 V HA 0.119 4.242 4.120 0.004 0.000 0.281 96 V C 0.828 177.010 176.094 0.147 0.000 1.031 96 V CA 0.246 62.667 62.300 0.202 0.000 1.038 96 V CB 0.987 32.886 31.823 0.126 0.000 0.981 96 V HN 0.172 nan 8.190 nan 0.000 0.478 97 E N 4.482 124.777 120.200 0.158 0.000 2.234 97 E HA 0.461 4.813 4.350 0.004 0.000 0.266 97 E C -0.706 175.969 176.600 0.124 0.000 0.877 97 E CA -0.891 55.580 56.400 0.118 0.000 0.758 97 E CB 2.221 31.984 29.700 0.104 0.000 1.170 97 E HN 0.558 nan 8.360 nan 0.000 0.415 98 R N 1.924 122.485 120.500 0.102 0.000 2.389 98 R HA 0.105 4.448 4.340 0.004 0.000 0.295 98 R C 0.599 176.956 176.300 0.096 0.000 1.075 98 R CA 0.236 56.402 56.100 0.110 0.000 1.005 98 R CB 0.877 31.234 30.300 0.095 0.000 0.987 98 R HN 0.655 nan 8.270 nan 0.000 0.452 99 E N 0.544 120.805 120.200 0.102 0.000 2.256 99 E HA 0.022 4.374 4.350 0.004 0.000 0.198 99 E C 0.030 176.664 176.600 0.058 0.000 0.908 99 E CA 0.415 56.860 56.400 0.076 0.000 0.915 99 E CB 0.693 30.441 29.700 0.079 0.000 0.890 99 E HN 0.655 nan 8.360 nan 0.000 0.484 100 S N -0.593 115.144 115.700 0.061 0.000 2.615 100 S HA 0.764 5.237 4.470 0.004 0.000 0.269 100 S C -1.401 173.191 174.600 -0.012 0.000 1.161 100 S CA -0.788 57.426 58.200 0.023 0.000 0.817 100 S CB 2.040 65.247 63.200 0.012 0.000 1.131 100 S HN 0.117 nan 8.310 nan 0.000 0.467 101 A N 0.531 123.297 122.820 -0.091 0.000 2.455 101 A HA 0.774 5.097 4.320 0.004 0.000 0.300 101 A C -1.822 175.651 177.584 -0.184 0.000 1.040 101 A CA -0.406 51.467 52.037 -0.273 0.000 0.697 101 A CB 1.713 20.461 19.000 -0.420 0.000 1.265 101 A HN 0.820 nan 8.150 nan 0.000 0.407 102 D N 1.560 121.849 120.400 -0.185 0.000 2.421 102 D HA 0.517 5.159 4.640 0.004 0.000 0.254 102 D C 1.006 177.248 176.300 -0.096 0.000 1.238 102 D CA 1.167 55.107 54.000 -0.100 0.000 0.919 102 D CB 0.971 41.738 40.800 -0.054 0.000 1.152 102 D HN 1.423 nan 8.370 nan 0.000 0.552 103 G N 4.562 113.314 108.800 -0.081 0.000 2.629 103 G HA2 -0.336 3.626 3.960 0.004 0.000 0.313 103 G HA3 -0.336 3.626 3.960 0.004 0.000 0.313 103 G C 0.605 175.468 174.900 -0.061 0.000 1.217 103 G CA 0.532 45.602 45.100 -0.049 0.000 0.994 103 G HN 0.556 nan 8.290 nan 0.000 0.549 104 D N 0.651 121.058 120.400 0.011 0.000 2.340 104 D HA 0.301 4.944 4.640 0.004 0.000 0.217 104 D C 0.642 177.063 176.300 0.201 0.000 1.081 104 D CA 0.357 54.432 54.000 0.126 0.000 0.842 104 D CB 0.568 41.452 40.800 0.139 0.000 0.934 104 D HN 0.273 nan 8.370 nan 0.000 0.511 105 V N 2.095 122.030 119.914 0.034 0.000 2.364 105 V HA 0.154 4.276 4.120 0.004 0.000 0.272 105 V C 0.096 176.166 176.094 -0.041 0.000 1.036 105 V CA -0.479 61.863 62.300 0.070 0.000 0.880 105 V CB 1.226 33.066 31.823 0.029 0.000 0.991 105 V HN 0.121 nan 8.190 nan 0.000 0.460 106 H N 2.584 121.761 119.070 0.178 0.000 2.466 106 H HA 0.455 5.014 4.556 0.004 0.000 0.338 106 H C -0.447 174.987 175.328 0.176 0.000 1.091 106 H CA -0.366 55.777 56.048 0.158 0.000 1.207 106 H CB 2.207 32.068 29.762 0.165 0.000 1.466 106 H HN 0.530 nan 8.280 nan 0.000 0.493 107 T N 3.758 118.440 114.554 0.214 0.000 2.779 107 T HA 0.416 4.768 4.350 0.004 0.000 0.280 107 T C 0.158 174.983 174.700 0.208 0.000 0.987 107 T CA -0.726 61.495 62.100 0.201 0.000 0.966 107 T CB 1.035 69.980 68.868 0.128 0.000 0.933 107 T HN 0.464 nan 8.240 nan 0.000 0.442 108 V N 1.600 121.663 119.914 0.249 0.000 3.040 108 V HA 0.889 5.011 4.120 0.004 0.000 0.312 108 V C -0.742 175.494 176.094 0.238 0.000 1.115 108 V CA -1.577 60.865 62.300 0.237 0.000 0.998 108 V CB 2.173 34.154 31.823 0.263 0.000 1.042 108 V HN 0.981 nan 8.190 nan 0.000 0.433 109 R N 1.964 122.586 120.500 0.203 0.000 2.854 109 R HA 0.951 5.293 4.340 0.004 0.000 0.271 109 R C -1.409 175.021 176.300 0.217 0.000 0.996 109 R CA -0.594 55.581 56.100 0.125 0.000 0.961 109 R CB 2.264 32.614 30.300 0.083 0.000 1.182 109 R HN 1.188 nan 8.270 nan 0.000 0.479 110 F N -1.709 118.322 119.950 0.135 0.000 2.719 110 F HA 0.506 5.035 4.527 0.003 0.000 0.309 110 F C -1.774 174.151 175.800 0.208 0.000 1.138 110 F CA -1.400 56.688 58.000 0.146 0.000 0.943 110 F CB 1.037 40.108 39.000 0.119 0.000 1.304 110 F HN 0.373 nan 8.300 nan 0.000 0.445 111 N N 1.578 120.494 118.700 0.360 0.000 2.489 111 N HA 0.556 5.299 4.740 0.004 0.000 0.284 111 N C -1.299 174.498 175.510 0.479 0.000 1.158 111 N CA -0.303 52.881 53.050 0.224 0.000 0.965 111 N CB 1.406 39.958 38.487 0.109 0.000 1.195 111 N HN 0.869 nan 8.380 nan 0.000 0.506 112 W N -0.377 121.120 121.300 0.327 0.000 3.074 112 W HA 0.408 5.071 4.660 0.005 0.000 0.332 112 W C -1.564 175.184 176.519 0.382 0.000 1.253 112 W CA -0.590 56.976 57.345 0.369 0.000 1.180 112 W CB 0.980 30.712 29.460 0.453 0.000 1.445 112 W HN 0.484 nan 8.180 nan 0.000 0.573 113 H N 0.805 120.196 119.070 0.535 0.000 3.224 113 H HA 0.319 4.878 4.556 0.004 0.000 0.331 113 H C -1.481 174.088 175.328 0.401 0.000 1.002 113 H CA -0.268 56.003 56.048 0.372 0.000 1.473 113 H CB 1.876 31.733 29.762 0.159 0.000 1.830 113 H HN 0.351 nan 8.280 nan 0.000 0.485 114 T N 6.415 121.231 114.554 0.436 0.000 2.767 114 T HA 0.333 4.686 4.350 0.004 0.000 0.284 114 T C 0.195 174.953 174.700 0.097 0.000 0.973 114 T CA -0.575 61.605 62.100 0.133 0.000 0.996 114 T CB 1.126 70.044 68.868 0.084 0.000 0.927 114 T HN 0.352 nan 8.240 nan 0.000 0.456 115 L N 2.393 123.590 121.223 -0.044 0.000 2.322 115 L HA 0.717 5.060 4.340 0.004 0.000 0.279 115 L C 0.325 177.306 176.870 0.185 0.000 1.036 115 L CA -0.496 54.356 54.840 0.019 0.000 0.807 115 L CB 1.828 43.830 42.059 -0.095 0.000 1.226 115 L HN 0.571 nan 8.230 nan 0.000 0.433 116 S N 1.827 117.683 115.700 0.261 0.000 2.540 116 S HA 0.622 5.095 4.470 0.004 0.000 0.275 116 S C -1.807 172.986 174.600 0.323 0.000 1.123 116 S CA -0.417 57.985 58.200 0.338 0.000 0.907 116 S CB 1.173 64.686 63.200 0.521 0.000 1.081 116 S HN 0.425 nan 8.310 nan 0.000 0.476 117 Y N 3.945 124.339 120.300 0.157 0.000 2.433 117 Y HA 0.603 5.157 4.550 0.007 0.000 0.337 117 Y C 0.141 176.117 175.900 0.126 0.000 1.026 117 Y CA -0.565 57.605 58.100 0.118 0.000 1.037 117 Y CB 1.575 40.083 38.460 0.079 0.000 1.245 117 Y HN 0.794 nan 8.280 nan 0.000 0.443 118 R N 3.212 123.399 120.500 -0.522 0.000 3.007 118 R HA 0.219 4.561 4.340 0.004 0.000 0.162 118 R C -1.362 174.684 176.300 -0.423 0.000 1.083 118 R CA 0.209 56.136 56.100 -0.289 0.000 1.093 118 R CB 0.624 30.888 30.300 -0.059 0.000 1.305 118 R HN 0.564 nan 8.270 nan 0.000 0.511 119 Y N 1.583 121.550 120.300 -0.556 0.000 2.301 119 Y HA 0.273 4.827 4.550 0.006 0.000 0.325 119 Y C -0.485 175.265 175.900 -0.251 0.000 1.103 119 Y CA -1.014 56.879 58.100 -0.346 0.000 1.182 119 Y CB 0.774 39.146 38.460 -0.146 0.000 1.139 119 Y HN 0.395 nan 8.280 nan 0.000 0.443 120 K N 1.157 121.261 120.400 -0.495 0.000 3.571 120 K HA -0.214 4.108 4.320 0.004 0.000 0.275 120 K C 0.010 176.546 176.600 -0.107 0.000 1.034 120 K CA 1.870 57.961 56.287 -0.326 0.000 1.116 120 K CB -0.982 31.122 32.500 -0.660 0.000 1.386 120 K HN 0.613 nan 8.250 nan 0.000 0.466 121 T N 0.839 115.281 114.554 -0.186 0.000 2.824 121 T HA 0.527 4.880 4.350 0.004 0.000 0.282 121 T C -0.742 173.998 174.700 0.066 0.000 0.993 121 T CA -0.704 61.372 62.100 -0.039 0.000 0.967 121 T CB 1.411 70.239 68.868 -0.067 0.000 0.960 121 T HN 0.025 nan 8.240 nan 0.000 0.441 122 V N 4.755 124.773 119.914 0.172 0.000 2.439 122 V HA 0.506 4.629 4.120 0.004 0.000 0.282 122 V C 0.310 176.460 176.094 0.095 0.000 1.039 122 V CA -0.500 61.922 62.300 0.203 0.000 0.913 122 V CB 1.669 33.601 31.823 0.181 0.000 0.983 122 V HN 0.977 nan 8.190 nan 0.000 0.460 123 S N 2.826 118.583 115.700 0.094 0.000 2.501 123 S HA 0.613 5.085 4.470 0.004 0.000 0.301 123 S C -0.202 174.377 174.600 -0.034 0.000 1.096 123 S CA -0.513 57.673 58.200 -0.024 0.000 1.063 123 S CB 1.705 64.892 63.200 -0.022 0.000 1.042 123 S HN 0.733 nan 8.310 nan 0.000 0.494 124 S N 1.572 117.183 115.700 -0.147 0.000 2.503 124 S HA 0.674 5.147 4.470 0.004 0.000 0.301 124 S C -1.563 172.893 174.600 -0.240 0.000 1.087 124 S CA -0.522 57.709 58.200 0.053 0.000 1.042 124 S CB 0.551 63.931 63.200 0.299 0.000 1.043 124 S HN 0.588 nan 8.310 nan 0.000 0.489 125 Y N 2.396 122.911 120.300 0.357 0.000 2.425 125 Y HA 0.677 5.229 4.550 0.004 0.000 0.344 125 Y C -0.336 175.805 175.900 0.402 0.000 0.969 125 Y CA -1.112 57.178 58.100 0.317 0.000 1.052 125 Y CB 1.316 39.989 38.460 0.357 0.000 1.215 125 Y HN 0.716 nan 8.280 nan 0.000 0.451 126 F N -0.319 119.587 119.950 -0.074 0.000 2.645 126 F HA 1.023 5.553 4.527 0.004 0.000 0.310 126 F C -0.379 174.821 175.800 -0.999 0.000 1.102 126 F CA -1.165 56.451 58.000 -0.640 0.000 0.952 126 F CB 1.845 40.627 39.000 -0.363 0.000 1.326 126 F HN 0.717 nan 8.300 nan 0.000 0.456 130 R N 1.602 122.170 120.500 0.114 0.000 2.437 130 R HA 0.630 4.972 4.340 0.004 0.000 0.310 130 R C -1.972 174.603 176.300 0.459 0.000 0.955 130 R CA -0.422 55.814 56.100 0.226 0.000 0.851 130 R CB 0.676 31.106 30.300 0.216 0.000 1.161 130 R HN 0.612 nan 8.270 nan 0.000 0.446 131 Y N 1.527 121.943 120.300 0.194 0.000 2.393 131 Y HA 0.563 5.116 4.550 0.004 0.000 0.341 131 Y C -0.070 175.939 175.900 0.182 0.000 0.988 131 Y CA -1.292 56.938 58.100 0.217 0.000 1.078 131 Y CB 2.388 41.037 38.460 0.315 0.000 1.203 131 Y HN 0.692 nan 8.280 nan 0.000 0.453 132 A N 5.051 128.024 122.820 0.255 0.000 2.288 132 A HA 0.818 5.140 4.320 0.004 0.000 0.320 132 A C -0.887 176.771 177.584 0.123 0.000 1.217 132 A CA -0.523 51.623 52.037 0.182 0.000 0.840 132 A CB 0.002 19.071 19.000 0.115 0.000 1.179 132 A HN 0.692 nan 8.150 nan 0.000 0.504 133 I N 1.924 122.576 120.570 0.137 0.000 2.466 133 I HA 0.242 4.415 4.170 0.004 0.000 0.289 133 I C -0.951 175.128 176.117 -0.064 0.000 1.026 133 I CA -0.635 60.632 61.300 -0.055 0.000 1.078 133 I CB 2.220 40.145 38.000 -0.126 0.000 1.249 133 I HN 0.591 nan 8.210 nan 0.000 0.429 134 D N 5.534 125.809 120.400 -0.208 0.000 2.339 134 D HA 0.226 4.868 4.640 0.004 0.000 0.241 134 D C -0.087 176.057 176.300 -0.260 0.000 1.183 134 D CA 0.058 53.988 54.000 -0.116 0.000 0.859 134 D CB 0.565 41.304 40.800 -0.101 0.000 1.067 134 D HN 0.287 nan 8.370 nan 0.000 0.484 135 F N 1.547 121.469 119.950 -0.047 0.000 2.660 135 F HA 0.046 4.576 4.527 0.005 0.000 0.302 135 F C 2.357 178.130 175.800 -0.045 0.000 1.103 135 F CA -0.148 57.806 58.000 -0.077 0.000 1.340 135 F CB 0.092 39.054 39.000 -0.062 0.000 1.048 135 F HN 0.353 nan 8.300 nan 0.000 0.551 136 S N -0.979 114.774 115.700 0.088 0.000 2.402 136 S HA 0.045 4.517 4.470 0.004 0.000 0.229 136 S C 1.559 176.172 174.600 0.022 0.000 1.021 136 S CA 0.533 58.766 58.200 0.055 0.000 0.974 136 S CB -0.740 62.478 63.200 0.031 0.000 0.800 136 S HN 0.231 nan 8.310 nan 0.000 0.484 137 G N 0.693 109.486 108.800 -0.013 0.000 2.535 137 G HA2 0.312 4.274 3.960 0.004 0.000 0.282 137 G HA3 0.312 4.274 3.960 0.004 0.000 0.282 137 G C -0.016 174.877 174.900 -0.012 0.000 1.350 137 G CA -0.171 44.917 45.100 -0.021 0.000 1.039 137 G HN 0.187 nan 8.290 nan 0.000 0.509 138 D N -0.235 120.158 120.400 -0.012 0.000 2.269 138 D HA 0.117 4.760 4.640 0.004 0.000 0.208 138 D C 1.161 177.456 176.300 -0.009 0.000 0.963 138 D CA 1.142 55.141 54.000 -0.001 0.000 0.864 138 D CB 0.267 41.068 40.800 0.002 0.000 0.936 138 D HN 0.390 nan 8.370 nan 0.000 0.505 139 A N 1.139 123.934 122.820 -0.042 0.000 2.355 139 A HA 0.575 4.898 4.320 0.004 0.000 0.317 139 A C -2.580 174.883 177.584 -0.202 0.000 1.094 139 A CA -1.368 50.627 52.037 -0.069 0.000 0.764 139 A CB 1.436 20.417 19.000 -0.031 0.000 1.230 139 A HN -0.201 nan 8.150 nan 0.000 0.448 140 P HA 0.288 nan 4.420 nan 0.000 0.269 140 P C -0.923 175.955 177.300 -0.703 0.000 1.215 140 P CA -0.000 62.564 63.100 -0.893 0.000 0.780 140 P CB 0.450 31.096 31.700 -1.757 0.000 0.898 141 K N 2.308 122.313 120.400 -0.659 0.000 2.541 141 K HA 0.388 4.711 4.320 0.004 0.000 0.250 141 K C -0.330 176.050 176.600 -0.366 0.000 0.950 141 K CA -0.613 55.445 56.287 -0.381 0.000 0.805 141 K CB 1.806 34.175 32.500 -0.218 0.000 1.166 141 K HN 0.407 nan 8.250 nan 0.000 0.430 142 I N 2.692 123.062 120.570 -0.333 0.000 2.668 142 I HA -0.107 4.066 4.170 0.004 0.000 0.285 142 I C 1.501 177.533 176.117 -0.142 0.000 1.168 142 I CA 0.080 61.202 61.300 -0.297 0.000 1.424 142 I CB 0.528 38.149 38.000 -0.631 0.000 1.377 142 I HN 0.330 nan 8.210 nan 0.000 0.560 143 V N 4.192 124.062 119.914 -0.074 0.000 2.949 143 V HA 0.033 4.156 4.120 0.004 0.000 0.245 143 V C 0.609 176.729 176.094 0.043 0.000 1.086 143 V CA 0.945 63.241 62.300 -0.006 0.000 1.097 143 V CB 0.241 32.065 31.823 0.001 0.000 0.762 143 V HN 0.883 nan 8.190 nan 0.000 0.470 144 S N 0.121 115.845 115.700 0.039 0.000 2.543 144 S HA 0.613 5.086 4.470 0.004 0.000 0.271 144 S C -1.111 173.506 174.600 0.028 0.000 1.148 144 S CA -0.780 57.472 58.200 0.086 0.000 0.914 144 S CB 2.367 65.639 63.200 0.120 0.000 1.096 144 S HN 0.275 nan 8.310 nan 0.000 0.471 145 K N 2.132 122.544 120.400 0.021 0.000 2.426 145 K HA 0.542 4.864 4.320 0.004 0.000 0.254 145 K C -2.159 174.449 176.600 0.014 0.000 0.936 145 K CA -0.703 55.510 56.287 -0.124 0.000 0.801 145 K CB 1.433 33.687 32.500 -0.409 0.000 1.139 145 K HN 0.759 nan 8.250 nan 0.000 0.424 146 Y N 3.837 124.114 120.300 -0.039 0.000 2.350 146 Y HA 0.510 5.063 4.550 0.005 0.000 0.338 146 Y C -1.723 174.105 175.900 -0.120 0.000 0.961 146 Y CA -0.704 57.347 58.100 -0.081 0.000 1.100 146 Y CB 1.522 39.968 38.460 -0.024 0.000 1.179 146 Y HN 0.254 nan 8.280 nan 0.000 0.454 147 V N 7.070 126.597 119.914 -0.646 0.000 2.483 147 V HA 0.388 4.510 4.120 0.004 0.000 0.297 147 V C -0.963 174.799 176.094 -0.553 0.000 1.027 147 V CA -0.993 61.076 62.300 -0.385 0.000 0.855 147 V CB 1.576 33.288 31.823 -0.186 0.000 0.995 147 V HN 0.600 nan 8.190 nan 0.000 0.424 148 V N 6.135 125.842 119.914 -0.345 0.000 2.318 148 V HA 0.349 4.471 4.120 0.004 0.000 0.271 148 V C -0.136 175.990 176.094 0.053 0.000 1.030 148 V CA -0.422 61.722 62.300 -0.260 0.000 0.844 148 V CB 1.346 33.021 31.823 -0.246 0.000 1.015 148 V HN 0.679 nan 8.190 nan 0.000 0.460 149 L N 6.213 127.513 121.223 0.128 0.000 2.278 149 L HA 0.375 4.718 4.340 0.004 0.000 0.287 149 L C 1.126 178.067 176.870 0.118 0.000 1.072 149 L CA 0.597 55.531 54.840 0.156 0.000 0.819 149 L CB 0.669 42.855 42.059 0.212 0.000 1.176 149 L HN 0.512 nan 8.230 nan 0.000 0.435 150 K N 2.420 122.650 120.400 -0.283 0.000 2.186 150 K HA 0.074 4.396 4.320 0.004 0.000 0.202 150 K C 0.192 176.413 176.600 -0.631 0.000 1.052 150 K CA 0.712 56.734 56.287 -0.441 0.000 0.965 150 K CB 0.059 32.246 32.500 -0.522 0.000 0.746 150 K HN 0.744 nan 8.250 nan 0.000 0.457 151 N N 1.842 120.095 118.700 -0.746 0.000 3.234 151 N HA -0.035 4.708 4.740 0.004 0.000 0.272 151 N C -0.217 175.157 175.510 -0.226 0.000 1.254 151 N CA 0.013 52.788 53.050 -0.458 0.000 1.087 151 N CB 0.634 38.893 38.487 -0.379 0.000 1.356 151 N HN 0.103 nan 8.380 nan 0.000 0.511 152 D N -0.622 119.660 120.400 -0.197 0.000 2.249 152 D HA -0.120 4.523 4.640 0.004 0.000 0.205 152 D C 0.900 177.179 176.300 -0.034 0.000 0.962 152 D CA 0.612 54.582 54.000 -0.049 0.000 0.860 152 D CB -0.501 40.323 40.800 0.040 0.000 0.955 152 D HN 0.417 nan 8.370 nan 0.000 0.505 158 I N 0.486 121.058 120.570 0.003 0.000 2.474 158 I HA 0.753 4.926 4.170 0.004 0.000 0.294 158 I C -1.091 174.983 176.117 -0.072 0.000 1.005 158 I CA -0.384 60.846 61.300 -0.118 0.000 1.113 158 I CB 1.614 39.551 38.000 -0.104 0.000 1.289 158 I HN 0.888 nan 8.210 nan 0.000 0.436 159 D N 4.505 124.832 120.400 -0.120 0.000 2.585 159 D HA 0.336 4.979 4.640 0.004 0.000 0.254 159 D C 1.056 177.084 176.300 -0.454 0.000 1.067 159 D CA -0.468 53.295 54.000 -0.394 0.000 1.090 159 D CB 1.833 42.191 40.800 -0.735 0.000 1.408 159 D HN 0.538 nan 8.370 nan 0.000 0.554 160 I N -0.351 119.999 120.570 -0.367 0.000 2.423 160 I HA -0.228 3.944 4.170 0.004 0.000 0.254 160 I C 1.605 177.583 176.117 -0.232 0.000 1.151 160 I CA 1.166 62.338 61.300 -0.213 0.000 1.421 160 I CB -0.630 37.219 38.000 -0.252 0.000 1.079 160 I HN 0.339 nan 8.210 nan 0.000 0.431 161 Y N 0.299 120.443 120.300 -0.259 0.000 2.578 161 Y HA 0.143 4.694 4.550 0.001 0.000 0.297 161 Y C 1.734 177.560 175.900 -0.123 0.000 1.176 161 Y CA 0.313 58.295 58.100 -0.197 0.000 1.315 161 Y CB -1.595 36.793 38.460 -0.120 0.000 1.031 161 Y HN 0.201 nan 8.280 nan 0.000 0.524 162 H N 0.908 119.848 119.070 -0.217 0.000 2.575 162 H HA 0.315 4.873 4.556 0.003 0.000 0.267 162 H C 0.518 175.676 175.328 -0.284 0.000 0.966 162 H CA 0.409 56.283 56.048 -0.290 0.000 1.165 162 H CB 0.443 29.758 29.762 -0.745 0.000 1.433 162 H HN 0.473 nan 8.280 nan 0.000 0.544 163 I N 0.000 120.548 120.570 -0.037 0.000 2.984 163 I HA 0.000 4.172 4.170 0.004 0.000 0.288 163 I CA 0.000 61.117 61.300 -0.304 0.000 1.566 163 I CB 0.000 37.848 38.000 -0.253 0.000 1.214 163 I HN 0.000 nan 8.210 nan 0.000 0.494