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 3e0b_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHMRVSFM VAMDENRVIG KDNNLPWRLP SELQYVKKTT MGHPLIMGRK DATA SEQUENCE NYEAIGRPLP GRRNIIVTRN EGYHVEGCEV AHSVEEVFEL CKNEEEIFIF DATA SEQUENCE GGAQIYDLFL PYVDKLYITK IHHAFEGDTF FPEMDMTNWK EVFVEKGLTD DATA SEQUENCE EKNPYTYYYH VYEKQQ 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.346 175.328 0.031 0.000 0.993 -3 H CA 0.000 56.091 56.048 0.071 0.000 1.023 -3 H CB 0.000 29.808 29.762 0.076 0.000 1.292 -2 H N 1.233 120.322 119.070 0.032 0.000 2.562 -2 H HA 0.240 4.791 4.556 -0.008 0.000 0.352 -2 H C 0.126 175.256 175.328 -0.329 0.000 1.125 -2 H CA -0.085 55.862 56.048 -0.169 0.000 1.379 -2 H CB 0.980 30.573 29.762 -0.283 0.000 1.464 -2 H HN 0.485 nan 8.280 nan 0.000 0.563 -1 H N -0.061 118.808 119.070 -0.335 0.000 2.472 -1 H HA 0.212 4.764 4.556 -0.007 0.000 0.335 -1 H C 0.365 175.479 175.328 -0.356 0.000 1.136 -1 H CA -0.690 55.091 56.048 -0.445 0.000 1.264 -1 H CB 1.060 30.313 29.762 -0.848 0.000 1.486 -1 H HN 0.601 nan 8.280 nan 0.000 0.517 0 H N 2.497 121.545 119.070 -0.037 0.000 2.547 0 H HA 0.017 4.567 4.556 -0.009 0.000 0.272 0 H C 0.990 176.315 175.328 -0.005 0.000 0.971 0 H CA 0.201 56.228 56.048 -0.035 0.000 1.245 0 H CB 0.293 30.053 29.762 -0.003 0.000 1.440 0 H HN 0.626 nan 8.280 nan 0.000 0.540 1 M N 1.112 120.796 119.600 0.141 0.000 2.255 1 M HA 0.204 4.679 4.480 -0.009 0.000 0.336 1 M C 0.356 176.725 176.300 0.115 0.000 1.135 1 M CA -0.363 55.009 55.300 0.121 0.000 1.145 1 M CB 1.043 33.717 32.600 0.123 0.000 1.473 1 M HN -0.066 nan 8.290 nan 0.000 0.462 2 R N 2.058 122.599 120.500 0.068 0.000 2.347 2 R HA 0.474 4.809 4.340 -0.009 0.000 0.304 2 R C -1.539 174.798 176.300 0.061 0.000 1.072 2 R CA -0.438 55.697 56.100 0.058 0.000 0.980 2 R CB 0.490 30.796 30.300 0.010 0.000 0.986 2 R HN 0.684 nan 8.270 nan 0.000 0.448 3 V N 4.647 124.656 119.914 0.158 0.000 2.353 3 V HA 0.185 4.300 4.120 -0.009 0.000 0.264 3 V C -0.267 175.975 176.094 0.247 0.000 1.049 3 V CA -0.220 62.215 62.300 0.225 0.000 0.896 3 V CB 1.066 33.116 31.823 0.379 0.000 1.025 3 V HN 0.775 nan 8.190 nan 0.000 0.475 4 S N 4.990 120.783 115.700 0.154 0.000 2.472 4 S HA 0.712 5.176 4.470 -0.009 0.000 0.303 4 S C -0.626 174.356 174.600 0.637 0.000 1.099 4 S CA -0.412 57.969 58.200 0.302 0.000 1.077 4 S CB 1.149 64.348 63.200 -0.002 0.000 1.031 4 S HN 0.417 nan 8.310 nan 0.000 0.487 5 F N 2.403 122.634 119.950 0.469 0.000 2.394 5 F HA 0.577 5.103 4.527 -0.002 0.000 0.340 5 F C 0.195 176.345 175.800 0.584 0.000 1.105 5 F CA -1.363 56.946 58.000 0.516 0.000 1.124 5 F CB 1.334 40.605 39.000 0.451 0.000 1.145 5 F HN 0.371 nan 8.300 nan 0.000 0.505 6 M N 5.346 125.355 119.600 0.682 0.000 2.085 6 M HA 0.653 5.127 4.480 -0.009 0.000 0.309 6 M C -1.944 174.569 176.300 0.354 0.000 0.947 6 M CA -0.514 55.107 55.300 0.534 0.000 0.918 6 M CB 1.204 34.106 32.600 0.504 0.000 1.504 6 M HN 0.323 nan 8.290 nan 0.000 0.420 7 V N 3.737 123.781 119.914 0.218 0.000 3.120 7 V HA 0.983 5.098 4.120 -0.009 0.000 0.303 7 V C -1.883 174.236 176.094 0.042 0.000 1.238 7 V CA -0.223 62.094 62.300 0.029 0.000 1.008 7 V CB 2.371 33.936 31.823 -0.429 0.000 1.064 7 V HN 1.037 nan 8.190 nan 0.000 0.434 8 A N 7.194 130.062 122.820 0.081 0.000 2.335 8 A HA 0.947 5.261 4.320 -0.009 0.000 0.304 8 A C -0.647 177.037 177.584 0.167 0.000 1.118 8 A CA -0.419 51.691 52.037 0.122 0.000 0.757 8 A CB 1.375 20.512 19.000 0.228 0.000 1.188 8 A HN 1.492 nan 8.150 nan 0.000 0.460 9 M N 1.545 121.146 119.600 0.002 0.000 2.691 9 M HA 0.752 5.227 4.480 -0.009 0.000 0.293 9 M C -1.169 175.083 176.300 -0.079 0.000 1.259 9 M CA -0.785 54.553 55.300 0.063 0.000 0.827 9 M CB 1.904 34.535 32.600 0.052 0.000 1.753 9 M HN 0.614 nan 8.290 nan 0.000 0.465 10 D N 0.443 120.869 120.400 0.043 0.000 2.529 10 D HA 0.227 4.862 4.640 -0.009 0.000 0.273 10 D C 0.296 176.632 176.300 0.060 0.000 1.197 10 D CA -0.159 53.877 54.000 0.060 0.000 1.070 10 D CB 0.544 41.534 40.800 0.317 0.000 1.134 10 D HN 0.837 nan 8.370 nan 0.000 0.590 11 E N -1.154 119.065 120.200 0.032 0.000 2.331 11 E HA -0.154 4.190 4.350 -0.009 0.000 0.199 11 E C 0.339 176.953 176.600 0.023 0.000 1.008 11 E CA 0.975 57.358 56.400 -0.028 0.000 0.843 11 E CB -0.282 29.375 29.700 -0.072 0.000 0.761 11 E HN 0.450 nan 8.360 nan 0.000 0.507 12 N N -0.369 118.391 118.700 0.099 0.000 2.282 12 N HA 0.205 4.940 4.740 -0.009 0.000 0.240 12 N C -0.676 174.996 175.510 0.270 0.000 1.182 12 N CA -0.181 52.963 53.050 0.157 0.000 0.874 12 N CB 0.706 39.306 38.487 0.189 0.000 1.126 12 N HN -0.029 nan 8.380 nan 0.000 0.516 13 R N -1.282 119.354 120.500 0.227 0.000 3.963 13 R HA -0.128 4.207 4.340 -0.009 0.000 0.394 13 R C -0.625 175.862 176.300 0.313 0.000 1.131 13 R CA 0.234 56.510 56.100 0.294 0.000 1.059 13 R CB -2.388 28.114 30.300 0.337 0.000 1.614 13 R HN 0.027 nan 8.270 nan 0.000 0.546 14 V N 2.830 122.864 119.914 0.200 0.000 2.585 14 V HA 0.012 4.127 4.120 -0.009 0.000 0.296 14 V C 1.874 178.042 176.094 0.123 0.000 1.035 14 V CA 1.225 63.488 62.300 -0.062 0.000 1.084 14 V CB 0.820 32.634 31.823 -0.015 0.000 0.953 14 V HN 0.385 nan 8.190 nan 0.000 0.483 15 I N 1.653 122.217 120.570 -0.010 0.000 4.403 15 I HA 0.658 4.822 4.170 -0.009 0.000 0.331 15 I C 0.664 176.620 176.117 -0.269 0.000 1.327 15 I CA 0.197 61.515 61.300 0.029 0.000 1.175 15 I CB 0.880 38.972 38.000 0.153 0.000 1.165 15 I HN 0.620 nan 8.210 nan 0.000 0.413 16 G N 1.475 110.098 108.800 -0.295 0.000 2.677 16 G HA2 0.555 4.509 3.960 -0.009 0.000 0.291 16 G HA3 0.555 4.509 3.960 -0.009 0.000 0.291 16 G C -2.016 172.718 174.900 -0.276 0.000 1.435 16 G CA -0.668 44.237 45.100 -0.325 0.000 0.826 16 G HN 0.142 nan 8.290 nan 0.000 0.491 17 K N 0.796 121.053 120.400 -0.239 0.000 2.565 17 K HA 0.397 4.712 4.320 -0.009 0.000 0.251 17 K C -1.036 175.489 176.600 -0.126 0.000 0.956 17 K CA -0.545 55.648 56.287 -0.157 0.000 0.809 17 K CB 1.337 33.760 32.500 -0.129 0.000 1.267 17 K HN 0.459 nan 8.250 nan 0.000 0.438 18 D N 3.078 123.429 120.400 -0.082 0.000 2.689 18 D HA -0.212 4.422 4.640 -0.009 0.000 0.237 18 D C -0.298 175.955 176.300 -0.077 0.000 1.148 18 D CA 1.547 55.509 54.000 -0.062 0.000 0.656 18 D CB -1.008 39.762 40.800 -0.050 0.000 1.050 18 D HN 0.925 nan 8.370 nan 0.000 0.426 19 N N -0.275 118.373 118.700 -0.086 0.000 2.725 19 N HA -0.230 4.505 4.740 -0.009 0.000 0.249 19 N C -0.791 174.646 175.510 -0.121 0.000 1.103 19 N CA 1.424 54.420 53.050 -0.090 0.000 0.707 19 N CB -0.379 38.072 38.487 -0.061 0.000 1.043 19 N HN 0.617 nan 8.380 nan 0.000 0.553 20 N N -1.103 117.498 118.700 -0.164 0.000 3.243 20 N HA 0.430 5.164 4.740 -0.009 0.000 0.280 20 N C -1.465 173.851 175.510 -0.323 0.000 1.545 20 N CA -0.549 52.375 53.050 -0.209 0.000 0.854 20 N CB 0.343 38.726 38.487 -0.174 0.000 1.612 20 N HN -0.022 nan 8.380 nan 0.000 0.577 21 L N 2.231 123.205 121.223 -0.414 0.000 2.349 21 L HA 0.429 4.763 4.340 -0.009 0.000 0.275 21 L C -1.256 175.174 176.870 -0.733 0.000 1.115 21 L CA -1.460 52.946 54.840 -0.724 0.000 0.820 21 L CB 0.303 41.917 42.059 -0.741 0.000 1.135 21 L HN 0.513 nan 8.230 nan 0.000 0.445 22 P HA 0.017 nan 4.420 nan 0.000 0.241 22 P C -1.171 175.834 177.300 -0.491 0.000 1.191 22 P CA 0.385 63.117 63.100 -0.612 0.000 0.771 22 P CB 0.121 31.506 31.700 -0.525 0.000 0.929 23 W N -1.067 119.945 121.300 -0.479 0.000 3.029 23 W HA 0.649 5.313 4.660 0.007 0.000 0.339 23 W C -0.878 175.546 176.519 -0.159 0.000 1.198 23 W CA -1.486 55.646 57.345 -0.355 0.000 1.148 23 W CB 0.878 29.914 29.460 -0.708 0.000 1.451 23 W HN -0.442 nan 8.180 nan 0.000 0.564 24 R N 2.196 122.863 120.500 0.279 0.000 2.388 24 R HA 0.592 4.926 4.340 -0.009 0.000 0.314 24 R C -1.863 174.568 176.300 0.218 0.000 0.959 24 R CA -0.654 55.553 56.100 0.178 0.000 0.851 24 R CB 0.759 31.122 30.300 0.106 0.000 1.168 24 R HN 0.606 nan 8.270 nan 0.000 0.472 25 L N 8.245 129.576 121.223 0.180 0.000 2.490 25 L HA 0.376 4.711 4.340 -0.009 0.000 0.256 25 L C -1.820 175.095 176.870 0.075 0.000 1.089 25 L CA -2.379 52.503 54.840 0.069 0.000 0.916 25 L CB 1.674 43.653 42.059 -0.134 0.000 1.188 25 L HN 0.561 nan 8.230 nan 0.000 0.476 26 P HA -0.178 nan 4.420 nan 0.000 0.216 26 P C 1.663 179.033 177.300 0.116 0.000 1.150 26 P CA 1.165 64.317 63.100 0.086 0.000 0.843 26 P CB 0.506 32.248 31.700 0.070 0.000 0.787 27 S N -0.686 115.099 115.700 0.142 0.000 2.382 27 S HA -0.174 4.290 4.470 -0.009 0.000 0.228 27 S C 2.092 176.870 174.600 0.297 0.000 1.027 27 S CA 1.077 59.403 58.200 0.209 0.000 0.991 27 S CB -0.763 62.590 63.200 0.255 0.000 0.823 27 S HN 0.037 nan 8.310 nan 0.000 0.469 28 E N 0.513 120.871 120.200 0.262 0.000 2.107 28 E HA -0.086 4.258 4.350 -0.009 0.000 0.191 28 E C 2.041 178.836 176.600 0.325 0.000 0.982 28 E CA 0.731 57.338 56.400 0.346 0.000 0.809 28 E CB -0.337 29.385 29.700 0.037 0.000 0.756 28 E HN 0.502 nan 8.360 nan 0.000 0.459 29 L N 1.312 122.662 121.223 0.211 0.000 2.141 29 L HA -0.151 4.183 4.340 -0.009 0.000 0.209 29 L C 2.272 179.234 176.870 0.153 0.000 1.094 29 L CA 1.543 56.488 54.840 0.175 0.000 0.763 29 L CB -0.240 41.892 42.059 0.122 0.000 0.908 29 L HN 0.080 nan 8.230 nan 0.000 0.437 30 Q N -1.991 117.902 119.800 0.156 0.000 2.119 30 Q HA -0.253 4.081 4.340 -0.009 0.000 0.201 30 Q C 2.078 178.138 176.000 0.101 0.000 0.972 30 Q CA 1.933 57.802 55.803 0.110 0.000 0.847 30 Q CB -0.352 28.454 28.738 0.113 0.000 0.903 30 Q HN 0.661 nan 8.270 nan 0.000 0.433 31 Y N 0.550 120.868 120.300 0.029 0.000 2.242 31 Y HA -0.210 4.334 4.550 -0.011 0.000 0.291 31 Y C 1.963 177.819 175.900 -0.073 0.000 1.137 31 Y CA 1.016 59.067 58.100 -0.082 0.000 1.181 31 Y CB -0.092 38.224 38.460 -0.240 0.000 0.989 31 Y HN -0.169 nan 8.280 nan 0.000 0.527 32 V N 1.192 121.162 119.914 0.092 0.000 2.295 32 V HA -0.313 3.802 4.120 -0.009 0.000 0.246 32 V C 2.461 178.462 176.094 -0.155 0.000 1.049 32 V CA 2.378 64.674 62.300 -0.007 0.000 1.024 32 V CB -0.703 31.244 31.823 0.207 0.000 0.648 32 V HN 0.395 nan 8.190 nan 0.000 0.447 33 K N 0.415 120.765 120.400 -0.082 0.000 2.057 33 K HA -0.239 4.076 4.320 -0.009 0.000 0.207 33 K C 2.325 178.819 176.600 -0.176 0.000 1.049 33 K CA 1.821 58.039 56.287 -0.115 0.000 0.931 33 K CB -0.210 32.261 32.500 -0.049 0.000 0.714 33 K HN 0.367 nan 8.250 nan 0.000 0.440 34 K N -0.115 120.173 120.400 -0.186 0.000 2.057 34 K HA -0.121 4.194 4.320 -0.009 0.000 0.207 34 K C 1.654 178.085 176.600 -0.282 0.000 1.049 34 K CA 1.952 58.117 56.287 -0.202 0.000 0.931 34 K CB -0.069 32.318 32.500 -0.189 0.000 0.714 34 K HN 0.166 nan 8.250 nan 0.000 0.440 35 T N -0.055 114.224 114.554 -0.458 0.000 2.942 35 T HA -0.081 4.263 4.350 -0.009 0.000 0.265 35 T C 1.719 176.083 174.700 -0.559 0.000 1.062 35 T CA 1.713 63.489 62.100 -0.541 0.000 1.139 35 T CB -0.139 68.230 68.868 -0.832 0.000 0.883 35 T HN 0.540 nan 8.240 nan 0.000 0.468 36 T N -1.073 113.114 114.554 -0.612 0.000 3.060 36 T HA 0.314 4.659 4.350 -0.009 0.000 0.249 36 T C 0.713 175.289 174.700 -0.206 0.000 1.079 36 T CA -0.309 61.371 62.100 -0.699 0.000 1.013 36 T CB -0.355 68.051 68.868 -0.771 0.000 0.975 36 T HN 0.034 nan 8.240 nan 0.000 0.518 37 M N 2.759 122.267 119.600 -0.153 0.000 2.284 37 M HA 0.413 4.887 4.480 -0.009 0.000 0.351 37 M C 1.336 177.583 176.300 -0.088 0.000 1.443 37 M CA 0.531 55.770 55.300 -0.102 0.000 1.031 37 M CB -0.740 31.800 32.600 -0.099 0.000 1.893 37 M HN 0.600 nan 8.290 nan 0.000 0.456 38 G N 2.890 111.612 108.800 -0.130 0.000 2.136 38 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.242 38 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.242 38 G C -0.310 174.374 174.900 -0.360 0.000 0.989 38 G CA 0.329 45.292 45.100 -0.228 0.000 0.682 38 G HN 0.884 nan 8.290 nan 0.000 0.522 39 H N -0.412 118.668 119.070 0.017 0.000 2.821 39 H HA 0.533 5.084 4.556 -0.009 0.000 0.373 39 H C -2.600 172.767 175.328 0.064 0.000 1.165 39 H CA -1.987 54.118 56.048 0.096 0.000 1.154 39 H CB 2.178 32.117 29.762 0.296 0.000 1.765 39 H HN 0.056 nan 8.280 nan 0.000 0.549 40 P HA -0.010 nan 4.420 nan 0.000 0.268 40 P C -0.945 176.407 177.300 0.085 0.000 1.204 40 P CA -0.218 62.936 63.100 0.090 0.000 0.768 40 P CB 0.562 32.306 31.700 0.073 0.000 0.842 41 L N 5.253 126.458 121.223 -0.030 0.000 2.272 41 L HA 0.335 4.670 4.340 -0.009 0.000 0.289 41 L C -0.278 176.551 176.870 -0.068 0.000 1.032 41 L CA -0.232 54.538 54.840 -0.116 0.000 0.810 41 L CB 0.477 42.332 42.059 -0.339 0.000 1.205 41 L HN 0.249 nan 8.230 nan 0.000 0.422 42 I N 5.809 126.349 120.570 -0.050 0.000 2.321 42 I HA 0.466 4.630 4.170 -0.009 0.000 0.291 42 I C 0.095 176.176 176.117 -0.059 0.000 0.998 42 I CA -0.340 60.893 61.300 -0.112 0.000 1.227 42 I CB 1.044 38.864 38.000 -0.300 0.000 1.368 42 I HN 0.606 nan 8.210 nan 0.000 0.466 43 M N 3.794 123.375 119.600 -0.031 0.000 2.501 43 M HA 0.709 5.183 4.480 -0.009 0.000 0.293 43 M C -0.005 176.280 176.300 -0.025 0.000 1.192 43 M CA -0.740 54.567 55.300 0.011 0.000 0.886 43 M CB 2.040 34.739 32.600 0.164 0.000 1.710 43 M HN 0.449 nan 8.290 nan 0.000 0.457 44 G N 1.267 110.033 108.800 -0.058 0.000 2.594 44 G HA2 0.150 4.104 3.960 -0.009 0.000 0.243 44 G HA3 0.150 4.104 3.960 -0.009 0.000 0.243 44 G C 0.578 175.458 174.900 -0.034 0.000 1.229 44 G CA -0.417 44.645 45.100 -0.063 0.000 0.843 44 G HN 0.932 nan 8.290 nan 0.000 0.578 45 R N 0.762 121.207 120.500 -0.091 0.000 2.091 45 R HA -0.090 4.244 4.340 -0.009 0.000 0.238 45 R C 2.283 178.590 176.300 0.011 0.000 1.136 45 R CA 1.679 57.714 56.100 -0.108 0.000 0.959 45 R CB -0.346 29.769 30.300 -0.308 0.000 0.856 45 R HN 0.652 nan 8.270 nan 0.000 0.437 46 K N 0.169 120.557 120.400 -0.021 0.000 2.026 46 K HA -0.154 4.161 4.320 -0.009 0.000 0.208 46 K C 1.951 178.542 176.600 -0.015 0.000 1.048 46 K CA 1.517 57.797 56.287 -0.012 0.000 0.929 46 K CB -0.359 32.121 32.500 -0.032 0.000 0.713 46 K HN 0.131 nan 8.250 nan 0.000 0.439 47 N N 1.047 119.731 118.700 -0.027 0.000 2.036 47 N HA -0.258 4.476 4.740 -0.009 0.000 0.195 47 N C 1.730 177.240 175.510 -0.001 0.000 1.037 47 N CA 1.618 54.646 53.050 -0.038 0.000 0.855 47 N CB -0.513 37.942 38.487 -0.054 0.000 1.033 47 N HN 0.230 nan 8.380 nan 0.000 0.423 48 Y N 1.186 121.482 120.300 -0.007 0.000 2.165 48 Y HA -0.139 4.402 4.550 -0.014 0.000 0.286 48 Y C 1.960 177.881 175.900 0.036 0.000 1.155 48 Y CA 2.043 60.160 58.100 0.029 0.000 1.164 48 Y CB -0.284 38.199 38.460 0.037 0.000 0.978 48 Y HN 0.278 nan 8.280 nan 0.000 0.513 49 E N -0.249 119.912 120.200 -0.065 0.000 2.152 49 E HA -0.116 4.229 4.350 -0.009 0.000 0.192 49 E C 2.339 178.837 176.600 -0.169 0.000 0.983 49 E CA 0.663 57.001 56.400 -0.104 0.000 0.818 49 E CB -0.237 29.515 29.700 0.087 0.000 0.758 49 E HN 0.582 nan 8.360 nan 0.000 0.467 50 A N 1.411 124.146 122.820 -0.141 0.000 1.898 50 A HA -0.153 4.162 4.320 -0.009 0.000 0.216 50 A C 2.167 179.651 177.584 -0.167 0.000 1.181 50 A CA 0.942 52.899 52.037 -0.133 0.000 0.620 50 A CB -0.504 18.424 19.000 -0.119 0.000 0.819 50 A HN 0.111 nan 8.150 nan 0.000 0.442 51 I N -1.347 119.093 120.570 -0.215 0.000 2.142 51 I HA -0.103 4.062 4.170 -0.009 0.000 0.240 51 I C 2.173 178.135 176.117 -0.258 0.000 1.078 51 I CA 1.423 62.599 61.300 -0.206 0.000 1.343 51 I CB -0.445 37.446 38.000 -0.182 0.000 1.046 51 I HN 0.519 nan 8.210 nan 0.000 0.405 52 G N 1.160 109.691 108.800 -0.449 0.000 2.217 52 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.246 52 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.246 52 G C 0.453 175.205 174.900 -0.246 0.000 0.990 52 G CA 0.268 45.173 45.100 -0.324 0.000 0.627 52 G HN 0.557 nan 8.290 nan 0.000 0.522 53 R N -0.842 119.512 120.500 -0.243 0.000 2.692 53 R HA 0.585 4.920 4.340 -0.009 0.000 0.269 53 R C -3.496 172.864 176.300 0.100 0.000 1.030 53 R CA -1.794 54.302 56.100 -0.007 0.000 0.882 53 R CB 0.765 31.065 30.300 -0.001 0.000 1.250 53 R HN 0.039 nan 8.270 nan 0.000 0.465 54 P HA 0.113 nan 4.420 nan 0.000 0.268 54 P C -0.584 176.760 177.300 0.074 0.000 1.204 54 P CA -0.161 63.046 63.100 0.179 0.000 0.768 54 P CB 0.474 32.238 31.700 0.106 0.000 0.842 55 L N 5.647 126.896 121.223 0.044 0.000 2.281 55 L HA 0.344 4.678 4.340 -0.009 0.000 0.285 55 L C -1.757 175.094 176.870 -0.032 0.000 1.074 55 L CA -2.074 52.758 54.840 -0.013 0.000 0.817 55 L CB 0.616 42.637 42.059 -0.063 0.000 1.168 55 L HN 0.242 nan 8.230 nan 0.000 0.434 56 P HA 0.077 nan 4.420 nan 0.000 0.272 56 P C 0.678 177.949 177.300 -0.047 0.000 1.223 56 P CA 0.197 63.279 63.100 -0.030 0.000 0.784 56 P CB 1.023 32.709 31.700 -0.023 0.000 0.923 57 G N 1.183 109.956 108.800 -0.045 0.000 2.160 57 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.251 57 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.251 57 G C 0.084 174.943 174.900 -0.068 0.000 1.008 57 G CA 0.027 45.094 45.100 -0.056 0.000 0.724 57 G HN 0.705 nan 8.290 nan 0.000 0.514 58 R N -1.230 119.232 120.500 -0.063 0.000 2.668 58 R HA 0.483 4.818 4.340 -0.009 0.000 0.272 58 R C -0.008 176.264 176.300 -0.047 0.000 1.019 58 R CA -1.035 55.027 56.100 -0.064 0.000 0.894 58 R CB 1.221 31.461 30.300 -0.100 0.000 1.228 58 R HN 0.198 nan 8.270 nan 0.000 0.460 59 R N 1.735 122.216 120.500 -0.032 0.000 2.351 59 R HA 0.119 4.454 4.340 -0.009 0.000 0.318 59 R C -0.636 175.640 176.300 -0.039 0.000 1.055 59 R CA -0.120 55.964 56.100 -0.027 0.000 0.968 59 R CB 0.148 30.442 30.300 -0.011 0.000 0.974 59 R HN 0.368 nan 8.270 nan 0.000 0.439 60 N N 3.425 122.099 118.700 -0.043 0.000 2.408 60 N HA 0.233 4.968 4.740 -0.009 0.000 0.257 60 N C -0.693 174.770 175.510 -0.078 0.000 1.064 60 N CA -0.036 52.983 53.050 -0.051 0.000 0.952 60 N CB 0.949 39.424 38.487 -0.021 0.000 1.093 60 N HN 0.379 nan 8.380 nan 0.000 0.490 61 I N 3.366 123.890 120.570 -0.077 0.000 2.382 61 I HA 0.392 4.557 4.170 -0.009 0.000 0.286 61 I C -0.348 175.701 176.117 -0.114 0.000 1.002 61 I CA -0.657 60.586 61.300 -0.096 0.000 1.135 61 I CB 1.069 39.025 38.000 -0.074 0.000 1.288 61 I HN 0.256 nan 8.210 nan 0.000 0.448 62 I N 6.545 127.019 120.570 -0.161 0.000 2.359 62 I HA 0.361 4.526 4.170 -0.009 0.000 0.294 62 I C -0.275 175.724 176.117 -0.198 0.000 0.987 62 I CA -0.947 60.249 61.300 -0.173 0.000 1.225 62 I CB 1.886 39.740 38.000 -0.242 0.000 1.366 62 I HN 0.178 nan 8.210 nan 0.000 0.466 63 V N 4.600 124.416 119.914 -0.163 0.000 2.370 63 V HA 0.554 4.668 4.120 -0.009 0.000 0.279 63 V C 0.086 176.053 176.094 -0.211 0.000 1.029 63 V CA -0.221 61.980 62.300 -0.165 0.000 0.870 63 V CB 1.257 33.054 31.823 -0.044 0.000 0.984 63 V HN 0.860 nan 8.190 nan 0.000 0.451 64 T N 4.062 118.468 114.554 -0.246 0.000 2.889 64 T HA 0.396 4.740 4.350 -0.009 0.000 0.315 64 T C 0.439 175.122 174.700 -0.029 0.000 1.291 64 T CA -0.658 61.311 62.100 -0.219 0.000 1.028 64 T CB 1.809 70.409 68.868 -0.447 0.000 1.235 64 T HN 0.616 nan 8.240 nan 0.000 0.491 65 R N 1.684 122.178 120.500 -0.010 0.000 2.310 65 R HA 0.171 4.506 4.340 -0.009 0.000 0.202 65 R C 0.626 176.962 176.300 0.061 0.000 0.933 65 R CA -0.006 56.121 56.100 0.046 0.000 1.054 65 R CB -0.061 30.237 30.300 -0.003 0.000 0.985 65 R HN 0.538 nan 8.270 nan 0.000 0.489 66 N N 1.661 120.403 118.700 0.069 0.000 2.405 66 N HA -0.039 4.696 4.740 -0.009 0.000 0.260 66 N C 0.623 176.208 175.510 0.125 0.000 1.152 66 N CA -0.158 52.942 53.050 0.083 0.000 0.948 66 N CB 0.683 39.231 38.487 0.102 0.000 1.111 66 N HN 0.013 nan 8.380 nan 0.000 0.485 67 E N 2.400 122.584 120.200 -0.026 0.000 2.427 67 E HA -0.047 4.298 4.350 -0.009 0.000 0.196 67 E C 1.150 177.762 176.600 0.020 0.000 1.028 67 E CA 0.297 56.597 56.400 -0.168 0.000 0.864 67 E CB 0.325 29.884 29.700 -0.235 0.000 0.813 67 E HN 0.759 nan 8.360 nan 0.000 0.514 68 G N -0.103 108.763 108.800 0.110 0.000 3.393 68 G HA2 -0.037 3.918 3.960 -0.009 0.000 0.255 68 G HA3 -0.037 3.918 3.960 -0.009 0.000 0.255 68 G C -0.100 174.947 174.900 0.246 0.000 1.097 68 G CA -0.426 44.804 45.100 0.216 0.000 0.780 68 G HN 0.109 nan 8.290 nan 0.000 0.540 69 Y N 2.065 122.344 120.300 -0.034 0.000 2.402 69 Y HA 0.471 5.019 4.550 -0.004 0.000 0.333 69 Y C -0.185 175.503 175.900 -0.353 0.000 1.076 69 Y CA -0.281 57.779 58.100 -0.067 0.000 1.299 69 Y CB 0.369 38.801 38.460 -0.047 0.000 1.197 69 Y HN 0.262 nan 8.280 nan 0.000 0.517 70 H N 2.823 121.731 119.070 -0.269 0.000 2.930 70 H HA 0.631 5.183 4.556 -0.008 0.000 0.371 70 H C -1.442 173.705 175.328 -0.302 0.000 1.169 70 H CA -0.979 54.961 56.048 -0.180 0.000 1.157 70 H CB 2.019 31.724 29.762 -0.095 0.000 1.789 70 H HN 0.476 nan 8.280 nan 0.000 0.547 71 V N 1.998 121.860 119.914 -0.087 0.000 2.711 71 V HA 0.313 4.428 4.120 -0.009 0.000 0.304 71 V C -0.768 175.301 176.094 -0.042 0.000 1.097 71 V CA -0.825 61.416 62.300 -0.098 0.000 0.906 71 V CB 1.657 33.389 31.823 -0.152 0.000 1.015 71 V HN 0.987 nan 8.190 nan 0.000 0.427 72 E N 5.324 125.515 120.200 -0.015 0.000 2.384 72 E HA 0.505 4.850 4.350 -0.009 0.000 0.266 72 E C 0.916 177.516 176.600 -0.000 0.000 1.012 72 E CA 0.318 56.715 56.400 -0.004 0.000 0.901 72 E CB 0.945 30.644 29.700 -0.002 0.000 0.967 72 E HN 2.004 nan 8.360 nan 0.000 0.435 73 G N 2.095 110.893 108.800 -0.005 0.000 2.179 73 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.260 73 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.260 73 G C -0.058 174.831 174.900 -0.019 0.000 0.977 73 G CA 0.066 45.165 45.100 -0.003 0.000 0.641 73 G HN 0.680 nan 8.290 nan 0.000 0.533 74 C N -0.257 119.015 119.300 -0.047 0.000 2.802 74 C HA 0.749 5.204 4.460 -0.009 0.000 0.307 74 C C 0.188 175.130 174.990 -0.081 0.000 1.222 74 C CA -0.960 58.002 59.018 -0.094 0.000 1.580 74 C CB 1.966 29.579 27.740 -0.212 0.000 2.119 74 C HN 0.523 nan 8.230 nan 0.000 0.479 75 E N 0.467 120.614 120.200 -0.089 0.000 2.214 75 E HA 0.658 5.003 4.350 -0.009 0.000 0.274 75 E C -1.223 175.306 176.600 -0.119 0.000 0.977 75 E CA -0.324 56.030 56.400 -0.076 0.000 0.827 75 E CB 1.570 31.237 29.700 -0.055 0.000 1.130 75 E HN 0.447 nan 8.360 nan 0.000 0.394 76 V N 1.832 121.668 119.914 -0.129 0.000 2.495 76 V HA 0.756 4.871 4.120 -0.009 0.000 0.298 76 V C -0.432 175.467 176.094 -0.326 0.000 1.031 76 V CA -0.636 61.529 62.300 -0.225 0.000 0.871 76 V CB 1.465 33.164 31.823 -0.207 0.000 0.988 76 V HN 0.769 nan 8.190 nan 0.000 0.432 77 A N 2.342 124.902 122.820 -0.433 0.000 2.469 77 A HA 0.838 5.152 4.320 -0.009 0.000 0.299 77 A C -0.518 176.692 177.584 -0.623 0.000 1.098 77 A CA -0.491 51.298 52.037 -0.414 0.000 0.737 77 A CB 1.196 20.089 19.000 -0.179 0.000 1.312 77 A HN 1.005 nan 8.150 nan 0.000 0.414 78 H N -0.014 119.011 119.070 -0.076 0.000 2.785 78 H HA 0.437 4.987 4.556 -0.010 0.000 0.268 78 H C 0.001 175.271 175.328 -0.096 0.000 1.153 78 H CA 0.596 56.594 56.048 -0.084 0.000 1.111 78 H CB 0.620 30.339 29.762 -0.072 0.000 1.633 78 H HN 0.751 nan 8.280 nan 0.000 0.576 79 S N -1.840 113.824 115.700 -0.060 0.000 2.611 79 S HA 0.141 4.605 4.470 -0.009 0.000 0.270 79 S C 0.507 174.953 174.600 -0.256 0.000 1.131 79 S CA -0.590 57.528 58.200 -0.138 0.000 0.826 79 S CB 0.855 63.994 63.200 -0.102 0.000 1.095 79 S HN -0.129 nan 8.310 nan 0.000 0.461 80 V N 1.639 121.279 119.914 -0.456 0.000 2.282 80 V HA -0.171 3.943 4.120 -0.009 0.000 0.249 80 V C 2.638 178.246 176.094 -0.809 0.000 1.057 80 V CA 2.370 64.170 62.300 -0.833 0.000 1.032 80 V CB -0.929 30.288 31.823 -1.009 0.000 0.645 80 V HN 0.904 nan 8.190 nan 0.000 0.447 81 E N -0.185 119.748 120.200 -0.444 0.000 2.110 81 E HA -0.252 4.092 4.350 -0.009 0.000 0.193 81 E C 2.204 178.733 176.600 -0.118 0.000 0.988 81 E CA 1.367 57.637 56.400 -0.217 0.000 0.804 81 E CB -0.221 29.430 29.700 -0.082 0.000 0.745 81 E HN 0.784 nan 8.360 nan 0.000 0.458 82 E N 0.822 120.953 120.200 -0.114 0.000 2.150 82 E HA -0.122 4.223 4.350 -0.009 0.000 0.193 82 E C 2.074 178.648 176.600 -0.043 0.000 0.985 82 E CA 0.745 57.118 56.400 -0.044 0.000 0.814 82 E CB 0.248 29.939 29.700 -0.015 0.000 0.752 82 E HN -0.013 nan 8.360 nan 0.000 0.466 83 V N 0.567 120.414 119.914 -0.112 0.000 2.307 83 V HA -0.234 3.881 4.120 -0.009 0.000 0.245 83 V C 2.036 178.175 176.094 0.076 0.000 1.045 83 V CA 1.798 64.066 62.300 -0.053 0.000 1.024 83 V CB -0.657 31.139 31.823 -0.046 0.000 0.651 83 V HN 0.358 nan 8.190 nan 0.000 0.449 84 F N 0.248 120.201 119.950 0.005 0.000 2.171 84 F HA -0.221 4.303 4.527 -0.006 0.000 0.300 84 F C 2.603 178.423 175.800 0.034 0.000 1.090 84 F CA 1.380 59.380 58.000 0.000 0.000 1.293 84 F CB -0.176 38.789 39.000 -0.058 0.000 1.013 84 F HN 0.213 nan 8.300 nan 0.000 0.486 85 E N 1.396 121.715 120.200 0.199 0.000 2.038 85 E HA -0.204 4.140 4.350 -0.009 0.000 0.195 85 E C 2.018 178.683 176.600 0.108 0.000 1.000 85 E CA 1.433 57.911 56.400 0.131 0.000 0.803 85 E CB -0.588 29.161 29.700 0.083 0.000 0.750 85 E HN 0.375 nan 8.360 nan 0.000 0.448 86 L N -0.563 120.711 121.223 0.084 0.000 2.187 86 L HA -0.164 4.170 4.340 -0.009 0.000 0.213 86 L C 1.633 178.551 176.870 0.080 0.000 1.100 86 L CA 0.856 55.734 54.840 0.063 0.000 0.765 86 L CB -0.096 41.983 42.059 0.034 0.000 0.904 86 L HN 0.300 nan 8.230 nan 0.000 0.437 87 C N -0.734 118.638 119.300 0.121 0.000 2.881 87 C HA 0.075 4.530 4.460 -0.009 0.000 0.290 87 C C 2.201 177.277 174.990 0.144 0.000 1.362 87 C CA -0.785 58.310 59.018 0.128 0.000 1.757 87 C CB -0.851 26.980 27.740 0.153 0.000 2.265 87 C HN 0.485 nan 8.230 nan 0.000 0.600 88 K N 1.306 121.791 120.400 0.142 0.000 2.152 88 K HA -0.129 4.186 4.320 -0.009 0.000 0.206 88 K C 0.909 177.585 176.600 0.127 0.000 1.048 88 K CA 2.053 58.435 56.287 0.158 0.000 0.933 88 K CB -0.337 32.253 32.500 0.150 0.000 0.721 88 K HN 0.463 nan 8.250 nan 0.000 0.447 89 N N 0.537 119.287 118.700 0.084 0.000 2.270 89 N HA 0.036 4.771 4.740 -0.009 0.000 0.198 89 N C -0.712 174.833 175.510 0.058 0.000 1.117 89 N CA -0.166 52.914 53.050 0.050 0.000 0.845 89 N CB 0.417 38.920 38.487 0.028 0.000 0.980 89 N HN 0.191 nan 8.380 nan 0.000 0.486 90 E N 0.747 120.997 120.200 0.083 0.000 2.373 90 E HA -0.028 4.317 4.350 -0.009 0.000 0.263 90 E C 0.696 177.355 176.600 0.099 0.000 1.073 90 E CA 0.069 56.525 56.400 0.093 0.000 0.894 90 E CB 1.376 31.141 29.700 0.108 0.000 1.008 90 E HN 0.318 nan 8.360 nan 0.000 0.420 91 E N 1.704 121.973 120.200 0.114 0.000 2.076 91 E HA -0.102 4.242 4.350 -0.009 0.000 0.190 91 E C -0.050 176.596 176.600 0.076 0.000 0.979 91 E CA 0.786 57.249 56.400 0.104 0.000 0.807 91 E CB 0.477 30.256 29.700 0.131 0.000 0.761 91 E HN 0.478 nan 8.360 nan 0.000 0.454 92 E N 0.450 120.698 120.200 0.080 0.000 2.321 92 E HA 0.290 4.634 4.350 -0.009 0.000 0.281 92 E C -1.108 175.424 176.600 -0.113 0.000 0.910 92 E CA -0.547 55.791 56.400 -0.105 0.000 0.770 92 E CB 1.363 30.860 29.700 -0.339 0.000 1.225 92 E HN 0.286 nan 8.360 nan 0.000 0.417 93 I N -0.056 120.422 120.570 -0.154 0.000 2.648 93 I HA 0.624 4.789 4.170 -0.009 0.000 0.304 93 I C -1.193 174.757 176.117 -0.278 0.000 1.009 93 I CA -0.977 60.271 61.300 -0.086 0.000 1.114 93 I CB 1.339 39.358 38.000 0.030 0.000 1.293 93 I HN 0.321 nan 8.210 nan 0.000 0.449 94 F N 5.066 125.027 119.950 0.018 0.000 2.427 94 F HA 0.481 5.001 4.527 -0.012 0.000 0.348 94 F C -0.013 175.814 175.800 0.044 0.000 1.125 94 F CA -0.805 57.229 58.000 0.056 0.000 0.989 94 F CB 1.546 40.545 39.000 -0.002 0.000 1.165 94 F HN 0.216 nan 8.300 nan 0.000 0.442 95 I N 4.552 125.251 120.570 0.214 0.000 2.436 95 I HA -0.026 4.138 4.170 -0.009 0.000 0.289 95 I C 0.308 176.547 176.117 0.203 0.000 1.083 95 I CA 0.185 61.474 61.300 -0.018 0.000 1.372 95 I CB -0.082 37.739 38.000 -0.299 0.000 1.408 95 I HN 0.609 nan 8.210 nan 0.000 0.516 96 F N 4.922 124.811 119.950 -0.101 0.000 2.654 96 F HA 0.475 4.999 4.527 -0.005 0.000 0.303 96 F C 1.109 176.788 175.800 -0.201 0.000 1.099 96 F CA 0.185 58.171 58.000 -0.024 0.000 1.270 96 F CB 0.206 39.198 39.000 -0.014 0.000 1.024 96 F HN 0.703 nan 8.300 nan 0.000 0.548 97 G N 0.322 108.720 108.800 -0.670 0.000 2.685 97 G HA2 0.062 4.017 3.960 -0.009 0.000 0.387 97 G HA3 0.062 4.017 3.960 -0.009 0.000 0.387 97 G C 0.406 175.021 174.900 -0.476 0.000 1.324 97 G CA -0.654 43.792 45.100 -1.090 0.000 0.878 97 G HN 0.654 nan 8.290 nan 0.000 0.527 98 G N -1.281 107.312 108.800 -0.346 0.000 2.783 98 G HA2 0.665 4.620 3.960 -0.009 0.000 0.182 98 G HA3 0.665 4.620 3.960 -0.009 0.000 0.182 98 G C 1.731 176.460 174.900 -0.284 0.000 1.516 98 G CA 1.640 46.550 45.100 -0.317 0.000 1.079 98 G HN 2.022 nan 8.290 nan 0.000 0.573 99 A N -1.024 121.813 122.820 0.029 0.000 1.902 99 A HA -0.084 4.231 4.320 -0.009 0.000 0.217 99 A C 2.331 179.974 177.584 0.098 0.000 1.181 99 A CA 2.142 54.287 52.037 0.179 0.000 0.623 99 A CB -0.667 18.445 19.000 0.185 0.000 0.818 99 A HN 0.623 nan 8.150 nan 0.000 0.443 100 Q N -1.174 118.644 119.800 0.029 0.000 2.084 100 Q HA -0.153 4.182 4.340 -0.009 0.000 0.202 100 Q C 1.941 177.961 176.000 0.032 0.000 0.978 100 Q CA 1.378 57.196 55.803 0.026 0.000 0.844 100 Q CB -0.300 28.439 28.738 0.001 0.000 0.898 100 Q HN 0.594 nan 8.270 nan 0.000 0.426 101 I N -0.423 120.132 120.570 -0.024 0.000 2.315 101 I HA -0.232 3.932 4.170 -0.009 0.000 0.248 101 I C 1.689 177.867 176.117 0.102 0.000 1.117 101 I CA 1.257 62.571 61.300 0.023 0.000 1.404 101 I CB -0.422 37.522 38.000 -0.094 0.000 1.071 101 I HN 0.156 nan 8.210 nan 0.000 0.419 102 Y N 0.662 120.984 120.300 0.036 0.000 2.181 102 Y HA -0.238 4.307 4.550 -0.009 0.000 0.288 102 Y C 2.430 178.443 175.900 0.189 0.000 1.146 102 Y CA 1.205 59.291 58.100 -0.024 0.000 1.164 102 Y CB -0.964 37.482 38.460 -0.023 0.000 0.982 102 Y HN 0.208 nan 8.280 nan 0.000 0.515 103 D N -0.155 120.400 120.400 0.259 0.000 2.117 103 D HA -0.176 4.459 4.640 -0.009 0.000 0.197 103 D C 2.432 178.837 176.300 0.176 0.000 0.987 103 D CA 0.903 55.006 54.000 0.172 0.000 0.829 103 D CB -0.493 40.361 40.800 0.090 0.000 0.961 103 D HN 0.273 nan 8.370 nan 0.000 0.460 104 L N -0.456 120.855 121.223 0.147 0.000 2.012 104 L HA -0.190 4.144 4.340 -0.009 0.000 0.210 104 L C 1.883 178.771 176.870 0.030 0.000 1.073 104 L CA 1.278 56.118 54.840 0.001 0.000 0.748 104 L CB -0.230 41.737 42.059 -0.152 0.000 0.891 104 L HN 0.015 nan 8.230 nan 0.000 0.431 105 F N -1.704 118.442 119.950 0.327 0.000 2.765 105 F HA -0.017 4.500 4.527 -0.016 0.000 0.302 105 F C 1.758 177.966 175.800 0.680 0.000 1.111 105 F CA -0.267 58.060 58.000 0.545 0.000 1.359 105 F CB 0.064 39.356 39.000 0.486 0.000 1.097 105 F HN -0.014 nan 8.300 nan 0.000 0.577 106 L N 1.910 123.518 121.223 0.641 0.000 2.079 106 L HA -0.070 4.265 4.340 -0.009 0.000 0.210 106 L C -0.698 176.247 176.870 0.125 0.000 1.081 106 L CA 1.998 57.052 54.840 0.356 0.000 0.752 106 L CB -1.509 40.678 42.059 0.214 0.000 0.896 106 L HN -0.095 nan 8.230 nan 0.000 0.433 107 P HA -0.108 nan 4.420 nan 0.000 0.234 107 P C 0.250 177.333 177.300 -0.361 0.000 1.167 107 P CA 1.404 64.333 63.100 -0.284 0.000 0.763 107 P CB -0.090 31.280 31.700 -0.549 0.000 0.835 108 Y N -2.741 117.706 120.300 0.247 0.000 2.445 108 Y HA 0.195 4.738 4.550 -0.012 0.000 0.247 108 Y C 1.142 177.210 175.900 0.281 0.000 1.129 108 Y CA -0.569 57.704 58.100 0.289 0.000 1.251 108 Y CB -0.183 38.497 38.460 0.366 0.000 1.176 108 Y HN -0.309 nan 8.280 nan 0.000 0.522 109 V N 2.658 122.759 119.914 0.312 0.000 2.617 109 V HA -0.084 4.031 4.120 -0.009 0.000 0.304 109 V C 0.364 176.611 176.094 0.256 0.000 1.040 109 V CA 1.009 63.417 62.300 0.181 0.000 1.149 109 V CB 0.741 32.300 31.823 -0.440 0.000 0.914 109 V HN 0.356 nan 8.190 nan 0.000 0.487 110 D N 4.619 125.145 120.400 0.211 0.000 2.422 110 D HA 0.191 4.826 4.640 -0.009 0.000 0.218 110 D C 0.445 176.734 176.300 -0.019 0.000 1.047 110 D CA 0.482 54.491 54.000 0.016 0.000 0.885 110 D CB 0.660 41.486 40.800 0.043 0.000 1.035 110 D HN 0.545 nan 8.370 nan 0.000 0.502 111 K N 0.551 121.108 120.400 0.262 0.000 2.501 111 K HA 0.410 4.724 4.320 -0.009 0.000 0.252 111 K C -1.983 174.912 176.600 0.492 0.000 0.934 111 K CA -0.728 55.763 56.287 0.339 0.000 0.797 111 K CB 2.270 34.889 32.500 0.199 0.000 1.270 111 K HN -0.151 nan 8.250 nan 0.000 0.431 112 L N 4.423 125.942 121.223 0.493 0.000 2.343 112 L HA 0.454 4.789 4.340 -0.009 0.000 0.278 112 L C -1.940 175.158 176.870 0.379 0.000 0.996 112 L CA -0.295 54.817 54.840 0.453 0.000 0.831 112 L CB 0.901 43.127 42.059 0.279 0.000 1.232 112 L HN 0.520 nan 8.230 nan 0.000 0.413 113 Y N 6.362 126.932 120.300 0.451 0.000 2.491 113 Y HA 0.550 5.094 4.550 -0.010 0.000 0.334 113 Y C -0.043 176.086 175.900 0.381 0.000 0.969 113 Y CA -0.526 57.842 58.100 0.447 0.000 1.241 113 Y CB 1.088 39.828 38.460 0.466 0.000 1.105 113 Y HN 0.506 nan 8.280 nan 0.000 0.503 114 I N 2.937 123.792 120.570 0.474 0.000 2.447 114 I HA 0.422 4.586 4.170 -0.009 0.000 0.287 114 I C -0.721 175.616 176.117 0.366 0.000 1.023 114 I CA -0.314 61.167 61.300 0.301 0.000 1.083 114 I CB 1.195 39.270 38.000 0.125 0.000 1.245 114 I HN 0.439 nan 8.210 nan 0.000 0.434 115 T N 7.038 121.758 114.554 0.276 0.000 2.771 115 T HA 0.342 4.687 4.350 -0.009 0.000 0.291 115 T C -0.437 174.350 174.700 0.146 0.000 0.954 115 T CA -0.505 61.731 62.100 0.226 0.000 1.045 115 T CB 0.672 69.637 68.868 0.162 0.000 0.917 115 T HN 0.452 nan 8.240 nan 0.000 0.484 116 K N 3.347 123.895 120.400 0.247 0.000 2.265 116 K HA 0.502 4.817 4.320 -0.009 0.000 0.267 116 K C -0.509 176.250 176.600 0.265 0.000 0.994 116 K CA -0.490 55.923 56.287 0.209 0.000 0.860 116 K CB 1.500 34.164 32.500 0.273 0.000 1.099 116 K HN 0.532 nan 8.250 nan 0.000 0.448 117 I N 3.374 123.991 120.570 0.078 0.000 2.336 117 I HA 0.142 4.306 4.170 -0.009 0.000 0.292 117 I C -0.169 176.087 176.117 0.230 0.000 0.991 117 I CA -0.941 60.411 61.300 0.087 0.000 1.227 117 I CB 0.893 38.659 38.000 -0.390 0.000 1.366 117 I HN 0.510 nan 8.210 nan 0.000 0.466 118 H N 5.433 124.571 119.070 0.114 0.000 2.799 118 H HA 0.338 4.889 4.556 -0.009 0.000 0.225 118 H C -0.522 174.887 175.328 0.135 0.000 1.904 118 H CA 0.257 56.376 56.048 0.117 0.000 1.344 118 H CB -0.662 29.188 29.762 0.146 0.000 1.744 118 H HN 0.391 nan 8.280 nan 0.000 0.542 119 H N 0.182 119.249 119.070 -0.004 0.000 3.094 119 H HA 0.488 5.037 4.556 -0.011 0.000 0.346 119 H C -1.396 173.797 175.328 -0.224 0.000 1.238 119 H CA -0.763 55.171 56.048 -0.189 0.000 1.209 119 H CB 1.567 31.053 29.762 -0.460 0.000 1.911 119 H HN 0.356 nan 8.280 nan 0.000 0.540 120 A N 4.925 127.371 122.820 -0.624 0.000 2.412 120 A HA 0.474 4.789 4.320 -0.009 0.000 0.334 120 A C -1.018 176.375 177.584 -0.317 0.000 1.419 120 A CA -0.468 51.389 52.037 -0.302 0.000 0.930 120 A CB -0.701 18.172 19.000 -0.211 0.000 1.149 120 A HN 0.334 nan 8.150 nan 0.000 0.515 121 F N 1.010 121.021 119.950 0.101 0.000 2.380 121 F HA 0.291 4.814 4.527 -0.006 0.000 0.325 121 F C 1.054 176.907 175.800 0.087 0.000 1.136 121 F CA -0.120 57.981 58.000 0.168 0.000 1.171 121 F CB 0.825 39.970 39.000 0.241 0.000 1.230 121 F HN 0.441 nan 8.300 nan 0.000 0.554 122 E N 1.197 121.557 120.200 0.265 0.000 2.316 122 E HA 0.463 4.807 4.350 -0.009 0.000 0.275 122 E C 0.203 176.872 176.600 0.115 0.000 1.029 122 E CA -0.047 56.447 56.400 0.157 0.000 0.871 122 E CB 1.135 30.908 29.700 0.121 0.000 1.022 122 E HN 0.809 nan 8.360 nan 0.000 0.418 123 G N 1.381 110.203 108.800 0.037 0.000 2.660 123 G HA2 0.350 4.304 3.960 -0.009 0.000 0.290 123 G HA3 0.350 4.304 3.960 -0.009 0.000 0.290 123 G C -0.637 174.173 174.900 -0.151 0.000 1.432 123 G CA -0.647 44.385 45.100 -0.113 0.000 0.807 123 G HN 0.441 nan 8.290 nan 0.000 0.485 124 D N -2.063 118.206 120.400 -0.219 0.000 2.514 124 D HA 0.201 4.835 4.640 -0.009 0.000 0.225 124 D C 0.527 176.768 176.300 -0.097 0.000 1.159 124 D CA 0.193 54.156 54.000 -0.062 0.000 0.823 124 D CB 0.879 41.690 40.800 0.019 0.000 1.097 124 D HN 0.350 nan 8.370 nan 0.000 0.519 125 T N 0.260 114.600 114.554 -0.357 0.000 2.829 125 T HA 0.596 4.941 4.350 -0.009 0.000 0.280 125 T C -1.069 173.398 174.700 -0.388 0.000 0.999 125 T CA -0.452 61.540 62.100 -0.179 0.000 0.983 125 T CB 1.218 70.041 68.868 -0.076 0.000 0.968 125 T HN -0.075 nan 8.240 nan 0.000 0.446 126 F N 1.380 121.396 119.950 0.111 0.000 2.563 126 F HA 0.583 5.100 4.527 -0.017 0.000 0.316 126 F C -0.244 175.675 175.800 0.198 0.000 1.076 126 F CA -1.520 56.568 58.000 0.146 0.000 0.921 126 F CB 1.282 40.340 39.000 0.096 0.000 1.209 126 F HN 0.505 nan 8.300 nan 0.000 0.462 127 F N 5.727 125.820 119.950 0.238 0.000 2.456 127 F HA 0.428 4.945 4.527 -0.016 0.000 0.358 127 F C -2.018 173.865 175.800 0.138 0.000 1.095 127 F CA -2.639 55.447 58.000 0.142 0.000 1.216 127 F CB 0.385 39.402 39.000 0.028 0.000 1.125 127 F HN 0.184 nan 8.300 nan 0.000 0.549 128 P HA -0.038 nan 4.420 nan 0.000 0.268 128 P C -0.800 176.314 177.300 -0.310 0.000 1.208 128 P CA 0.062 62.958 63.100 -0.340 0.000 0.777 128 P CB 0.439 31.947 31.700 -0.321 0.000 0.875 129 E N 2.036 122.150 120.200 -0.142 0.000 2.398 129 E HA 0.179 4.524 4.350 -0.009 0.000 0.263 129 E C 0.121 176.634 176.600 -0.145 0.000 1.046 129 E CA 0.498 56.836 56.400 -0.103 0.000 0.908 129 E CB 0.351 30.005 29.700 -0.078 0.000 0.963 129 E HN 0.454 nan 8.360 nan 0.000 0.431 130 M N 1.554 121.064 119.600 -0.149 0.000 2.457 130 M HA 0.161 4.635 4.480 -0.009 0.000 0.300 130 M C -0.782 175.391 176.300 -0.211 0.000 1.141 130 M CA -0.979 54.196 55.300 -0.210 0.000 0.901 130 M CB 2.275 34.690 32.600 -0.308 0.000 1.687 130 M HN 0.229 nan 8.290 nan 0.000 0.449 131 D N 2.937 123.229 120.400 -0.181 0.000 2.313 131 D HA 0.268 4.902 4.640 -0.009 0.000 0.239 131 D C 0.330 176.512 176.300 -0.196 0.000 1.142 131 D CA -0.155 53.765 54.000 -0.132 0.000 0.847 131 D CB 0.963 41.734 40.800 -0.048 0.000 1.082 131 D HN 0.440 nan 8.370 nan 0.000 0.480 132 M N 1.842 121.313 119.600 -0.216 0.000 2.495 132 M HA 0.050 4.525 4.480 -0.009 0.000 0.237 132 M C 0.413 176.770 176.300 0.094 0.000 1.131 132 M CA 0.135 55.286 55.300 -0.248 0.000 1.032 132 M CB -1.056 31.347 32.600 -0.328 0.000 1.513 132 M HN 0.220 nan 8.290 nan 0.000 0.488 133 T N 3.251 117.859 114.554 0.090 0.000 2.891 133 T HA -0.026 4.318 4.350 -0.009 0.000 0.296 133 T C 1.007 175.854 174.700 0.245 0.000 1.025 133 T CA 0.368 62.545 62.100 0.128 0.000 1.149 133 T CB 0.008 68.922 68.868 0.078 0.000 1.007 133 T HN 0.398 nan 8.240 nan 0.000 0.528 134 N N 0.019 118.826 118.700 0.178 0.000 2.782 134 N HA -0.138 4.597 4.740 -0.009 0.000 0.251 134 N C -1.005 174.564 175.510 0.098 0.000 1.101 134 N CA 0.936 54.055 53.050 0.115 0.000 0.764 134 N CB -1.163 37.351 38.487 0.046 0.000 1.122 134 N HN 0.689 nan 8.380 nan 0.000 0.561 135 W N 1.010 122.322 121.300 0.021 0.000 2.719 135 W HA 0.575 5.231 4.660 -0.007 0.000 0.352 135 W C 0.365 176.947 176.519 0.106 0.000 1.085 135 W CA -0.395 56.984 57.345 0.056 0.000 1.187 135 W CB 1.097 30.574 29.460 0.028 0.000 1.417 135 W HN -0.263 nan 8.180 nan 0.000 0.557 136 K N 1.240 121.872 120.400 0.386 0.000 2.468 136 K HA 0.196 4.511 4.320 -0.009 0.000 0.252 136 K C -0.963 175.831 176.600 0.323 0.000 0.932 136 K CA -1.109 55.356 56.287 0.297 0.000 0.794 136 K CB 2.673 35.263 32.500 0.151 0.000 1.241 136 K HN 0.463 nan 8.250 nan 0.000 0.428 137 E N 2.087 122.432 120.200 0.242 0.000 2.366 137 E HA 0.022 4.367 4.350 -0.009 0.000 0.266 137 E C 0.451 177.051 176.600 -0.001 0.000 1.015 137 E CA -0.145 56.218 56.400 -0.061 0.000 0.906 137 E CB 0.641 30.251 29.700 -0.149 0.000 0.979 137 E HN 0.465 nan 8.360 nan 0.000 0.443 138 V N 2.627 122.540 119.914 -0.001 0.000 3.556 138 V HA 0.404 4.519 4.120 -0.009 0.000 0.287 138 V C -0.169 176.016 176.094 0.152 0.000 1.422 138 V CA -0.347 61.994 62.300 0.068 0.000 1.038 138 V CB -0.174 31.694 31.823 0.074 0.000 0.850 138 V HN 0.501 nan 8.190 nan 0.000 0.437 139 F N -0.070 119.843 119.950 -0.062 0.000 2.650 139 F HA 0.786 5.307 4.527 -0.010 0.000 0.310 139 F C -1.618 174.148 175.800 -0.057 0.000 1.112 139 F CA -0.815 57.170 58.000 -0.026 0.000 0.986 139 F CB 2.098 41.111 39.000 0.022 0.000 1.285 139 F HN -0.103 nan 8.300 nan 0.000 0.440 140 V N 5.154 124.542 119.914 -0.877 0.000 2.891 140 V HA 0.667 4.782 4.120 -0.009 0.000 0.304 140 V C -1.904 173.683 176.094 -0.845 0.000 1.171 140 V CA -0.022 61.850 62.300 -0.714 0.000 0.943 140 V CB 1.969 33.575 31.823 -0.362 0.000 1.037 140 V HN 0.966 nan 8.190 nan 0.000 0.427 141 E N 4.186 124.053 120.200 -0.555 0.000 2.354 141 E HA 0.351 4.696 4.350 -0.009 0.000 0.283 141 E C -1.439 175.024 176.600 -0.228 0.000 0.938 141 E CA -0.807 55.404 56.400 -0.315 0.000 0.777 141 E CB 2.085 31.648 29.700 -0.228 0.000 1.222 141 E HN 0.773 nan 8.360 nan 0.000 0.423 142 K N 1.835 122.016 120.400 -0.366 0.000 2.401 142 K HA 0.286 4.600 4.320 -0.009 0.000 0.278 142 K C 0.165 176.328 176.600 -0.729 0.000 1.018 142 K CA 0.263 56.002 56.287 -0.912 0.000 0.981 142 K CB 0.650 32.637 32.500 -0.854 0.000 0.933 142 K HN 0.568 nan 8.250 nan 0.000 0.477 143 G N 3.098 111.187 108.800 -1.184 0.000 2.572 143 G HA2 0.149 4.103 3.960 -0.009 0.000 0.261 143 G HA3 0.149 4.103 3.960 -0.009 0.000 0.261 143 G C -0.585 173.817 174.900 -0.829 0.000 1.197 143 G CA -0.781 43.587 45.100 -1.220 0.000 0.870 143 G HN 0.640 nan 8.290 nan 0.000 0.548 144 L N 0.964 121.977 121.223 -0.349 0.000 2.418 144 L HA 0.260 4.595 4.340 -0.009 0.000 0.274 144 L C -0.169 176.660 176.870 -0.069 0.000 1.135 144 L CA 0.129 54.886 54.840 -0.140 0.000 0.870 144 L CB 0.547 42.625 42.059 0.031 0.000 1.154 144 L HN 0.364 nan 8.230 nan 0.000 0.462 145 T N 4.182 118.672 114.554 -0.107 0.000 2.788 145 T HA 0.439 4.784 4.350 -0.009 0.000 0.296 145 T C -0.583 174.104 174.700 -0.022 0.000 1.009 145 T CA -0.658 61.427 62.100 -0.025 0.000 0.949 145 T CB 1.104 69.924 68.868 -0.080 0.000 0.946 145 T HN 0.736 nan 8.240 nan 0.000 0.453 146 D N 1.227 121.629 120.400 0.005 0.000 2.895 146 D HA 0.248 4.883 4.640 -0.009 0.000 0.320 146 D C 0.839 177.129 176.300 -0.016 0.000 1.249 146 D CA -0.775 53.220 54.000 -0.009 0.000 0.997 146 D CB 0.414 41.216 40.800 0.002 0.000 1.430 146 D HN 0.243 nan 8.370 nan 0.000 0.558 147 E N -0.581 119.610 120.200 -0.015 0.000 2.118 147 E HA -0.136 4.209 4.350 -0.009 0.000 0.195 147 E C 1.410 177.999 176.600 -0.018 0.000 0.992 147 E CA 0.985 57.372 56.400 -0.023 0.000 0.804 147 E CB 0.068 29.760 29.700 -0.014 0.000 0.741 147 E HN 0.263 nan 8.360 nan 0.000 0.458 148 K N 0.318 120.720 120.400 0.004 0.000 2.366 148 K HA 0.042 4.357 4.320 -0.009 0.000 0.198 148 K C 0.268 176.885 176.600 0.028 0.000 1.044 148 K CA 0.438 56.735 56.287 0.018 0.000 0.973 148 K CB 0.203 32.722 32.500 0.032 0.000 0.767 148 K HN 0.114 nan 8.250 nan 0.000 0.475 149 N N 1.549 120.267 118.700 0.030 0.000 2.762 149 N HA 0.116 4.850 4.740 -0.009 0.000 0.252 149 N C -2.540 172.979 175.510 0.014 0.000 1.269 149 N CA -0.934 52.154 53.050 0.064 0.000 0.799 149 N CB 1.734 40.316 38.487 0.158 0.000 1.173 149 N HN -0.062 nan 8.380 nan 0.000 0.516 150 P HA 0.103 nan 4.420 nan 0.000 0.255 150 P C -0.874 176.081 177.300 -0.575 0.000 1.427 150 P CA 0.320 63.197 63.100 -0.370 0.000 0.863 150 P CB -0.171 31.241 31.700 -0.480 0.000 1.444 151 Y N -1.736 118.601 120.300 0.062 0.000 2.605 151 Y HA 0.433 4.980 4.550 -0.006 0.000 0.343 151 Y C 0.859 176.854 175.900 0.158 0.000 1.036 151 Y CA -0.984 57.161 58.100 0.075 0.000 1.065 151 Y CB 0.844 39.334 38.460 0.049 0.000 1.288 151 Y HN -0.430 nan 8.280 nan 0.000 0.481 152 T N 2.892 117.609 114.554 0.272 0.000 2.771 152 T HA 0.472 4.816 4.350 -0.009 0.000 0.291 152 T C -1.333 173.421 174.700 0.091 0.000 0.954 152 T CA -0.330 61.796 62.100 0.043 0.000 1.045 152 T CB -0.467 68.390 68.868 -0.018 0.000 0.917 152 T HN 0.523 nan 8.240 nan 0.000 0.484 153 Y N 0.868 120.977 120.300 -0.318 0.000 2.581 153 Y HA 0.715 5.261 4.550 -0.006 0.000 0.337 153 Y C -2.024 173.551 175.900 -0.542 0.000 1.108 153 Y CA -1.803 56.130 58.100 -0.278 0.000 1.033 153 Y CB 1.095 39.391 38.460 -0.273 0.000 1.318 153 Y HN 0.450 nan 8.280 nan 0.000 0.459 154 Y N 0.867 120.975 120.300 -0.321 0.000 2.462 154 Y HA 0.534 5.078 4.550 -0.010 0.000 0.346 154 Y C -1.168 174.453 175.900 -0.466 0.000 0.976 154 Y CA -1.513 56.292 58.100 -0.492 0.000 1.044 154 Y CB 1.819 40.052 38.460 -0.378 0.000 1.230 154 Y HN 0.621 nan 8.280 nan 0.000 0.455 155 Y N 2.768 122.958 120.300 -0.185 0.000 2.313 155 Y HA 0.406 4.950 4.550 -0.011 0.000 0.332 155 Y C 0.226 175.982 175.900 -0.239 0.000 1.071 155 Y CA -0.314 57.706 58.100 -0.133 0.000 1.169 155 Y CB 0.711 39.053 38.460 -0.197 0.000 1.192 155 Y HN 0.477 nan 8.280 nan 0.000 0.487 156 H N 1.752 121.000 119.070 0.297 0.000 2.690 156 H HA 0.634 5.185 4.556 -0.010 0.000 0.368 156 H C -1.260 174.165 175.328 0.162 0.000 1.150 156 H CA -0.912 55.197 56.048 0.102 0.000 1.174 156 H CB 2.350 32.105 29.762 -0.013 0.000 1.684 156 H HN 0.364 nan 8.280 nan 0.000 0.538 157 V N 3.107 123.082 119.914 0.101 0.000 2.577 157 V HA 0.271 4.386 4.120 -0.009 0.000 0.303 157 V C -1.183 174.843 176.094 -0.113 0.000 1.042 157 V CA -0.826 61.485 62.300 0.018 0.000 0.872 157 V CB 1.415 33.210 31.823 -0.047 0.000 0.998 157 V HN 0.602 nan 8.190 nan 0.000 0.423 158 Y N 1.636 122.036 120.300 0.167 0.000 2.409 158 Y HA 0.597 5.141 4.550 -0.009 0.000 0.343 158 Y C 0.310 176.428 175.900 0.363 0.000 0.973 158 Y CA -0.694 57.579 58.100 0.287 0.000 1.064 158 Y CB 2.037 40.697 38.460 0.333 0.000 1.207 158 Y HN 0.567 nan 8.280 nan 0.000 0.452 159 E N 2.503 122.932 120.200 0.381 0.000 2.171 159 E HA 0.241 4.585 4.350 -0.009 0.000 0.271 159 E C -0.941 175.504 176.600 -0.258 0.000 0.916 159 E CA -1.119 55.322 56.400 0.068 0.000 0.774 159 E CB 1.923 31.626 29.700 0.005 0.000 1.128 159 E HN 0.406 nan 8.360 nan 0.000 0.403 160 K N 2.076 121.911 120.400 -0.943 0.000 2.382 160 K HA -0.010 4.305 4.320 -0.009 0.000 0.275 160 K C 0.584 176.849 176.600 -0.560 0.000 1.009 160 K CA -0.011 55.466 56.287 -1.350 0.000 0.970 160 K CB 0.643 32.286 32.500 -1.428 0.000 0.934 160 K HN 0.428 nan 8.250 nan 0.000 0.479 161 Q N 1.617 121.171 119.800 -0.409 0.000 2.403 161 Q HA -0.056 4.279 4.340 -0.009 0.000 0.203 161 Q C 0.369 176.266 176.000 -0.171 0.000 0.932 161 Q CA 0.512 56.193 55.803 -0.202 0.000 0.945 161 Q CB 0.199 28.872 28.738 -0.107 0.000 1.045 161 Q HN 0.510 nan 8.270 nan 0.000 0.511 162 Q N 0.000 119.669 119.800 -0.218 0.000 2.315 162 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 162 Q CA 0.000 55.715 55.803 -0.147 0.000 1.022 162 Q CB 0.000 28.663 28.738 -0.125 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481