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 3dv2_1_C DATA FIRST_RESID 2 DATA SEQUENCE RKIGIIGGTF DPPHYGHLLI ANEVYHALNL EEVWFLPNQI PPHKQGRNIT DATA SEQUENCE SVESRLQMLE LATEAEEHFS ICLEELSRKG PSYTYDTMLQ LTKKYPDVQF DATA SEQUENCE HFIIGGDMVE YLPKWYNIEA LLDLVTFVGV ARPGYKLRTP YPITTVEIPE DATA SEQUENCE FAVSSSLLRE RYKEKKTCKY LLPEKVQVYI ERNGLYE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.194 176.300 -0.176 0.000 0.893 2 R CA 0.000 56.031 56.100 -0.116 0.000 0.921 2 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 3 K N 1.653 121.961 120.400 -0.152 0.000 2.292 3 K HA 0.511 4.832 4.320 0.001 0.000 0.270 3 K C -0.701 175.750 176.600 -0.249 0.000 1.062 3 K CA -0.153 56.043 56.287 -0.153 0.000 0.916 3 K CB 1.255 33.655 32.500 -0.167 0.000 1.166 3 K HN 0.175 nan 8.250 nan 0.000 0.458 4 I N 1.988 122.360 120.570 -0.329 0.000 2.436 4 I HA 0.276 4.446 4.170 0.001 0.000 0.289 4 I C 0.589 176.521 176.117 -0.309 0.000 1.010 4 I CA -0.885 60.143 61.300 -0.454 0.000 1.098 4 I CB 2.023 39.469 38.000 -0.923 0.000 1.266 4 I HN 0.596 nan 8.210 nan 0.000 0.434 5 G N 6.620 115.259 108.800 -0.268 0.000 2.448 5 G HA2 0.702 4.662 3.960 0.001 0.000 0.285 5 G HA3 0.702 4.662 3.960 0.001 0.000 0.285 5 G C -0.661 174.083 174.900 -0.261 0.000 1.176 5 G CA -0.389 44.593 45.100 -0.198 0.000 0.852 5 G HN 0.506 nan 8.290 nan 0.000 0.530 6 I N 1.145 121.548 120.570 -0.278 0.000 2.499 6 I HA 0.338 4.509 4.170 0.001 0.000 0.288 6 I C -0.719 175.071 176.117 -0.544 0.000 1.048 6 I CA -0.498 60.584 61.300 -0.364 0.000 1.062 6 I CB 2.178 39.968 38.000 -0.351 0.000 1.238 6 I HN 0.194 nan 8.210 nan 0.000 0.426 7 I N 5.330 125.625 120.570 -0.459 0.000 2.410 7 I HA 0.458 4.629 4.170 0.001 0.000 0.286 7 I C 0.492 176.545 176.117 -0.105 0.000 1.009 7 I CA -0.392 60.693 61.300 -0.360 0.000 1.111 7 I CB 1.921 39.668 38.000 -0.421 0.000 1.262 7 I HN 0.584 nan 8.210 nan 0.000 0.443 8 G N 3.435 112.149 108.800 -0.143 0.000 2.461 8 G HA2 0.845 4.806 3.960 0.001 0.000 0.329 8 G HA3 0.845 4.806 3.960 0.001 0.000 0.329 8 G C -0.367 174.396 174.900 -0.229 0.000 1.170 8 G CA -0.568 44.520 45.100 -0.021 0.000 0.935 8 G HN 0.920 nan 8.290 nan 0.000 0.492 9 G N -1.555 107.017 108.800 -0.379 0.000 2.336 9 G HA2 0.463 4.424 3.960 0.001 0.000 0.300 9 G HA3 0.463 4.424 3.960 0.001 0.000 0.300 9 G C 0.486 175.019 174.900 -0.611 0.000 1.375 9 G CA 0.803 45.499 45.100 -0.672 0.000 0.885 9 G HN 1.275 nan 8.290 nan 0.000 0.599 10 T N -2.479 111.826 114.554 -0.416 0.000 3.054 10 T HA 0.235 4.586 4.350 0.001 0.000 0.259 10 T C 1.307 175.972 174.700 -0.058 0.000 1.092 10 T CA 1.248 63.257 62.100 -0.153 0.000 1.121 10 T CB -0.371 68.456 68.868 -0.068 0.000 0.912 10 T HN 1.445 nan 8.240 nan 0.000 0.489 11 F N 1.638 121.536 119.950 -0.088 0.000 3.004 11 F HA -0.149 4.379 4.527 0.002 0.000 0.264 11 F C 0.118 175.892 175.800 -0.045 0.000 0.979 11 F CA 0.401 58.302 58.000 -0.165 0.000 0.896 11 F CB -1.970 36.876 39.000 -0.257 0.000 0.813 11 F HN 0.329 nan 8.300 nan 0.000 0.804 12 D N 1.071 121.544 120.400 0.122 0.000 2.502 12 D HA 0.313 4.954 4.640 0.001 0.000 0.301 12 D C -2.535 173.818 176.300 0.088 0.000 1.202 12 D CA -1.777 52.317 54.000 0.156 0.000 0.878 12 D CB 1.152 42.030 40.800 0.129 0.000 1.062 12 D HN 0.021 nan 8.370 nan 0.000 0.499 13 P HA 0.509 nan 4.420 nan 0.000 0.288 13 P C -2.957 174.468 177.300 0.208 0.000 1.297 13 P CA -2.030 61.186 63.100 0.194 0.000 0.864 13 P CB 1.646 33.486 31.700 0.234 0.000 1.237 14 P HA 0.168 nan 4.420 nan 0.000 0.274 14 P C -0.786 176.596 177.300 0.137 0.000 1.231 14 P CA 0.660 63.834 63.100 0.123 0.000 0.790 14 P CB 0.172 31.818 31.700 -0.091 0.000 0.951 15 H N -1.567 117.714 119.070 0.351 0.000 2.960 15 H HA 0.324 4.881 4.556 0.001 0.000 0.323 15 H C 0.209 175.537 175.328 0.001 0.000 1.326 15 H CA -0.740 55.311 56.048 0.006 0.000 1.124 15 H CB -0.589 29.125 29.762 -0.080 0.000 1.853 15 H HN 0.057 nan 8.280 nan 0.000 0.536 16 Y N 0.621 121.118 120.300 0.328 0.000 2.384 16 Y HA -0.041 4.510 4.550 0.001 0.000 0.289 16 Y C 2.571 178.684 175.900 0.356 0.000 1.152 16 Y CA 2.029 60.332 58.100 0.338 0.000 1.258 16 Y CB -0.740 37.984 38.460 0.441 0.000 0.979 16 Y HN 0.924 nan 8.280 nan 0.000 0.549 17 G N -1.230 107.831 108.800 0.435 0.000 2.418 17 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 17 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 17 G C 1.249 176.320 174.900 0.284 0.000 1.158 17 G CA 1.132 46.389 45.100 0.262 0.000 0.771 17 G HN 0.489 nan 8.290 nan 0.000 0.545 18 H N 0.095 119.351 119.070 0.311 0.000 2.353 18 H HA 0.074 4.631 4.556 0.002 0.000 0.300 18 H C 2.637 178.148 175.328 0.306 0.000 1.090 18 H CA 1.098 57.291 56.048 0.242 0.000 1.327 18 H CB -0.071 29.809 29.762 0.197 0.000 1.383 18 H HN 0.227 nan 8.280 nan 0.000 0.508 19 L N -0.132 121.352 121.223 0.434 0.000 2.056 19 L HA -0.151 4.190 4.340 0.001 0.000 0.207 19 L C 2.386 179.498 176.870 0.403 0.000 1.078 19 L CA 0.560 55.655 54.840 0.426 0.000 0.749 19 L CB -0.371 41.976 42.059 0.480 0.000 0.901 19 L HN 0.237 nan 8.230 nan 0.000 0.433 20 L N 0.478 121.937 121.223 0.393 0.000 1.989 20 L HA -0.225 4.116 4.340 0.001 0.000 0.211 20 L C 2.403 179.429 176.870 0.260 0.000 1.071 20 L CA 1.833 56.868 54.840 0.326 0.000 0.749 20 L CB -0.416 41.849 42.059 0.344 0.000 0.890 20 L HN 0.064 nan 8.230 nan 0.000 0.431 21 I N -0.326 120.383 120.570 0.232 0.000 2.208 21 I HA -0.344 3.827 4.170 0.001 0.000 0.245 21 I C 2.616 178.794 176.117 0.102 0.000 1.097 21 I CA 1.303 62.698 61.300 0.158 0.000 1.363 21 I CB -0.728 37.356 38.000 0.139 0.000 1.051 21 I HN 0.430 nan 8.210 nan 0.000 0.413 22 A N 0.757 123.612 122.820 0.058 0.000 1.883 22 A HA -0.274 4.047 4.320 0.001 0.000 0.217 22 A C 2.214 179.867 177.584 0.115 0.000 1.186 22 A CA 2.160 54.133 52.037 -0.106 0.000 0.624 22 A CB -0.933 17.772 19.000 -0.493 0.000 0.822 22 A HN 0.520 nan 8.150 nan 0.000 0.444 23 N N -0.514 118.366 118.700 0.300 0.000 2.084 23 N HA -0.171 4.570 4.740 0.001 0.000 0.190 23 N C 1.588 177.307 175.510 0.349 0.000 1.030 23 N CA 1.548 54.817 53.050 0.365 0.000 0.849 23 N CB -0.187 38.545 38.487 0.409 0.000 1.012 23 N HN 0.441 nan 8.380 nan 0.000 0.423 24 E N 0.574 120.938 120.200 0.273 0.000 2.085 24 E HA -0.110 4.241 4.350 0.001 0.000 0.194 24 E C 2.192 178.901 176.600 0.182 0.000 0.994 24 E CA 0.750 57.291 56.400 0.234 0.000 0.801 24 E CB -0.363 29.438 29.700 0.168 0.000 0.743 24 E HN 0.252 nan 8.360 nan 0.000 0.453 25 V N 0.829 120.816 119.914 0.121 0.000 2.379 25 V HA -0.241 3.880 4.120 0.001 0.000 0.245 25 V C 2.248 178.346 176.094 0.006 0.000 1.044 25 V CA 1.653 63.981 62.300 0.047 0.000 1.036 25 V CB -0.752 31.073 31.823 0.003 0.000 0.664 25 V HN 0.226 nan 8.190 nan 0.000 0.453 26 Y N 1.072 121.305 120.300 -0.112 0.000 2.193 26 Y HA -0.335 4.216 4.550 0.001 0.000 0.285 26 Y C 2.457 178.215 175.900 -0.236 0.000 1.166 26 Y CA 2.432 60.404 58.100 -0.214 0.000 1.181 26 Y CB -0.292 37.998 38.460 -0.282 0.000 0.976 26 Y HN 0.440 nan 8.280 nan 0.000 0.520 27 H N -1.277 117.856 119.070 0.104 0.000 2.370 27 H HA 0.157 4.714 4.556 0.001 0.000 0.304 27 H C 2.346 177.650 175.328 -0.041 0.000 1.055 27 H CA 0.857 56.917 56.048 0.020 0.000 1.373 27 H CB -0.396 29.450 29.762 0.140 0.000 1.423 27 H HN 0.359 nan 8.280 nan 0.000 0.533 28 A N 0.912 123.804 122.820 0.119 0.000 1.948 28 A HA -0.144 4.177 4.320 0.001 0.000 0.220 28 A C 1.859 179.433 177.584 -0.016 0.000 1.177 28 A CA 1.553 53.622 52.037 0.053 0.000 0.636 28 A CB -0.559 18.476 19.000 0.059 0.000 0.815 28 A HN 0.367 nan 8.150 nan 0.000 0.449 29 L N -1.335 119.837 121.223 -0.084 0.000 2.693 29 L HA 0.141 4.482 4.340 0.001 0.000 0.235 29 L C 0.448 177.181 176.870 -0.228 0.000 1.127 29 L CA -0.012 54.738 54.840 -0.150 0.000 0.914 29 L CB -0.274 41.655 42.059 -0.217 0.000 1.193 29 L HN 0.549 nan 8.230 nan 0.000 0.502 30 N N 2.215 120.759 118.700 -0.261 0.000 2.608 30 N HA -0.177 4.564 4.740 0.001 0.000 0.273 30 N C -0.665 174.585 175.510 -0.435 0.000 1.133 30 N CA 0.467 53.307 53.050 -0.350 0.000 0.726 30 N CB -0.753 37.620 38.487 -0.191 0.000 0.890 30 N HN 0.308 nan 8.380 nan 0.000 0.548 31 L N 0.953 121.798 121.223 -0.631 0.000 2.431 31 L HA 0.267 4.607 4.340 0.001 0.000 0.260 31 L C 1.934 178.544 176.870 -0.433 0.000 1.098 31 L CA -0.473 54.083 54.840 -0.473 0.000 0.800 31 L CB 0.732 42.574 42.059 -0.361 0.000 1.210 31 L HN 0.399 nan 8.230 nan 0.000 0.465 32 E N -0.131 119.989 120.200 -0.134 0.000 2.415 32 E HA 0.084 4.434 4.350 0.001 0.000 0.197 32 E C -0.446 176.357 176.600 0.337 0.000 1.007 32 E CA -0.074 56.367 56.400 0.069 0.000 0.890 32 E CB 0.492 30.211 29.700 0.032 0.000 0.891 32 E HN 0.708 nan 8.360 nan 0.000 0.496 33 E N -0.877 119.490 120.200 0.278 0.000 2.398 33 E HA 0.398 4.749 4.350 0.001 0.000 0.280 33 E C -1.456 175.248 176.600 0.174 0.000 1.122 33 E CA -0.999 55.605 56.400 0.339 0.000 0.873 33 E CB 1.297 31.210 29.700 0.356 0.000 1.294 33 E HN -0.059 nan 8.360 nan 0.000 0.435 34 V N 0.991 121.038 119.914 0.222 0.000 2.540 34 V HA 0.459 4.580 4.120 0.001 0.000 0.302 34 V C -1.158 175.042 176.094 0.177 0.000 1.035 34 V CA -0.630 61.666 62.300 -0.006 0.000 0.873 34 V CB 1.259 32.930 31.823 -0.252 0.000 0.992 34 V HN 0.569 nan 8.190 nan 0.000 0.428 35 W N 3.520 124.706 121.300 -0.191 0.000 2.478 35 W HA 0.640 5.301 4.660 0.002 0.000 0.318 35 W C -0.606 175.755 176.519 -0.264 0.000 1.062 35 W CA -1.806 55.472 57.345 -0.112 0.000 1.210 35 W CB 0.824 30.265 29.460 -0.032 0.000 1.325 35 W HN 0.346 nan 8.180 nan 0.000 0.496 36 F N 3.919 123.871 119.950 0.004 0.000 2.411 36 F HA 0.282 4.810 4.527 0.001 0.000 0.355 36 F C 0.285 176.081 175.800 -0.007 0.000 1.117 36 F CA -0.791 57.138 58.000 -0.118 0.000 1.139 36 F CB 0.663 39.317 39.000 -0.577 0.000 1.120 36 F HN -0.095 nan 8.300 nan 0.000 0.493 37 L N 7.494 128.877 121.223 0.267 0.000 2.321 37 L HA 0.505 4.846 4.340 0.001 0.000 0.272 37 L C -2.473 174.602 176.870 0.342 0.000 1.050 37 L CA -2.467 52.515 54.840 0.236 0.000 0.893 37 L CB 0.161 42.316 42.059 0.162 0.000 1.272 37 L HN 0.238 nan 8.230 nan 0.000 0.435 38 P HA 0.095 nan 4.420 nan 0.000 0.268 38 P C -1.013 176.379 177.300 0.154 0.000 1.204 38 P CA 0.213 63.527 63.100 0.357 0.000 0.768 38 P CB 0.412 32.255 31.700 0.239 0.000 0.842 39 N N 1.379 120.126 118.700 0.077 0.000 2.492 39 N HA 0.299 5.040 4.740 0.001 0.000 0.289 39 N C -0.249 175.261 175.510 0.001 0.000 1.133 39 N CA -0.777 52.284 53.050 0.019 0.000 0.961 39 N CB 0.663 39.137 38.487 -0.022 0.000 1.186 39 N HN 0.384 nan 8.380 nan 0.000 0.493 40 Q N 1.485 121.272 119.800 -0.021 0.000 2.299 40 Q HA 0.285 4.626 4.340 0.001 0.000 0.246 40 Q C -0.784 175.181 176.000 -0.058 0.000 0.935 40 Q CA -0.203 55.580 55.803 -0.033 0.000 0.887 40 Q CB 0.656 29.368 28.738 -0.044 0.000 1.223 40 Q HN 0.459 nan 8.270 nan 0.000 0.439 41 I N 6.326 126.862 120.570 -0.056 0.000 2.664 41 I HA 0.039 4.210 4.170 0.001 0.000 0.284 41 I C -1.823 174.209 176.117 -0.141 0.000 1.154 41 I CA -1.459 59.791 61.300 -0.083 0.000 1.402 41 I CB 0.283 38.250 38.000 -0.055 0.000 1.395 41 I HN 0.555 nan 8.210 nan 0.000 0.545 42 P HA -0.047 nan 4.420 nan 0.000 0.264 42 P C -1.909 175.155 177.300 -0.392 0.000 1.179 42 P CA -0.651 62.242 63.100 -0.345 0.000 0.763 42 P CB 0.074 31.454 31.700 -0.534 0.000 0.806 43 P HA -0.262 nan 4.420 nan 0.000 0.217 43 P C 1.358 178.573 177.300 -0.140 0.000 1.158 43 P CA 1.738 64.742 63.100 -0.160 0.000 0.887 43 P CB -0.618 31.033 31.700 -0.080 0.000 0.792 44 H N -1.541 117.511 119.070 -0.029 0.000 2.518 44 H HA 0.055 4.612 4.556 0.002 0.000 0.289 44 H C 1.146 176.465 175.328 -0.016 0.000 1.051 44 H CA 0.863 56.898 56.048 -0.022 0.000 1.280 44 H CB -0.376 29.371 29.762 -0.025 0.000 1.380 44 H HN 0.125 nan 8.280 nan 0.000 0.566 45 K N 0.917 121.210 120.400 -0.177 0.000 2.352 45 K HA 0.126 4.447 4.320 0.001 0.000 0.194 45 K C 0.715 177.287 176.600 -0.047 0.000 1.038 45 K CA -0.026 56.227 56.287 -0.057 0.000 1.023 45 K CB 0.573 33.016 32.500 -0.095 0.000 0.840 45 K HN 0.460 nan 8.250 nan 0.000 0.519 46 Q N 0.031 119.786 119.800 -0.075 0.000 2.474 46 Q HA 0.312 4.653 4.340 0.001 0.000 0.256 46 Q C 0.357 176.346 176.000 -0.017 0.000 1.048 46 Q CA 0.399 56.174 55.803 -0.046 0.000 0.922 46 Q CB 0.730 29.433 28.738 -0.057 0.000 1.288 46 Q HN 0.289 nan 8.270 nan 0.000 0.484 47 G N -0.112 108.682 108.800 -0.011 0.000 2.337 47 G HA2 0.116 4.077 3.960 0.001 0.000 0.298 47 G HA3 0.116 4.077 3.960 0.001 0.000 0.298 47 G C -1.409 173.490 174.900 -0.001 0.000 1.335 47 G CA -0.934 44.164 45.100 -0.003 0.000 0.875 47 G HN 0.690 nan 8.290 nan 0.000 0.579 48 R N -0.624 119.876 120.500 0.001 0.000 2.783 48 R HA 0.590 4.931 4.340 0.001 0.000 0.276 48 R C 0.846 177.149 176.300 0.006 0.000 1.223 48 R CA 0.499 56.598 56.100 -0.001 0.000 1.173 48 R CB -0.057 30.241 30.300 -0.003 0.000 1.157 48 R HN 0.692 nan 8.270 nan 0.000 0.600 49 N N -1.758 116.943 118.700 0.002 0.000 2.900 49 N HA -0.212 4.529 4.740 0.001 0.000 0.240 49 N C -0.122 175.400 175.510 0.021 0.000 0.953 49 N CA 1.654 54.709 53.050 0.008 0.000 0.950 49 N CB -1.484 37.014 38.487 0.018 0.000 1.102 49 N HN 0.656 nan 8.380 nan 0.000 0.593 50 I N -2.566 118.016 120.570 0.020 0.000 2.834 50 I HA 0.409 4.580 4.170 0.001 0.000 0.305 50 I C 0.444 176.574 176.117 0.022 0.000 1.008 50 I CA -0.585 60.737 61.300 0.038 0.000 1.273 50 I CB 1.003 39.020 38.000 0.028 0.000 1.432 50 I HN -0.133 nan 8.210 nan 0.000 0.557 51 T N 3.501 118.082 114.554 0.045 0.000 2.901 51 T HA 0.157 4.508 4.350 0.001 0.000 0.301 51 T C 0.472 175.179 174.700 0.011 0.000 1.012 51 T CA -0.284 61.825 62.100 0.015 0.000 1.135 51 T CB 0.384 69.286 68.868 0.057 0.000 0.936 51 T HN 0.829 nan 8.240 nan 0.000 0.539 52 S N 2.445 118.143 115.700 -0.003 0.000 2.579 52 S HA 0.108 4.579 4.470 0.001 0.000 0.275 52 S C 1.547 176.149 174.600 0.003 0.000 1.345 52 S CA -0.927 57.272 58.200 -0.002 0.000 1.031 52 S CB 0.654 63.851 63.200 -0.006 0.000 0.892 52 S HN 0.391 nan 8.310 nan 0.000 0.529 53 V N 1.783 121.695 119.914 -0.002 0.000 2.407 53 V HA -0.155 3.966 4.120 0.001 0.000 0.248 53 V C 2.776 178.862 176.094 -0.012 0.000 1.055 53 V CA 2.401 64.698 62.300 -0.004 0.000 1.049 53 V CB -1.361 30.457 31.823 -0.009 0.000 0.662 53 V HN 1.056 nan 8.190 nan 0.000 0.455 54 E N 0.560 120.755 120.200 -0.009 0.000 2.070 54 E HA -0.233 4.118 4.350 0.001 0.000 0.197 54 E C 2.276 178.872 176.600 -0.006 0.000 1.004 54 E CA 2.191 58.587 56.400 -0.008 0.000 0.805 54 E CB -0.351 29.351 29.700 0.004 0.000 0.744 54 E HN 0.545 nan 8.360 nan 0.000 0.451 55 S N -0.235 115.477 115.700 0.021 0.000 2.355 55 S HA -0.078 4.393 4.470 0.001 0.000 0.222 55 S C 1.893 176.438 174.600 -0.091 0.000 1.031 55 S CA 1.153 59.380 58.200 0.046 0.000 0.993 55 S CB -0.243 63.024 63.200 0.112 0.000 0.859 55 S HN 0.269 nan 8.310 nan 0.000 0.453 56 R N 0.852 121.326 120.500 -0.043 0.000 2.083 56 R HA -0.005 4.336 4.340 0.001 0.000 0.237 56 R C 2.238 178.468 176.300 -0.117 0.000 1.137 56 R CA 1.187 57.259 56.100 -0.046 0.000 0.951 56 R CB -0.580 29.734 30.300 0.023 0.000 0.851 56 R HN 0.349 nan 8.270 nan 0.000 0.434 57 L N 0.491 121.650 121.223 -0.107 0.000 2.083 57 L HA -0.205 4.136 4.340 0.001 0.000 0.209 57 L C 2.653 179.400 176.870 -0.205 0.000 1.083 57 L CA 1.094 55.849 54.840 -0.141 0.000 0.752 57 L CB -0.446 41.554 42.059 -0.098 0.000 0.899 57 L HN 0.249 nan 8.230 nan 0.000 0.433 58 Q N -0.399 119.258 119.800 -0.238 0.000 2.119 58 Q HA -0.130 4.210 4.340 0.001 0.000 0.201 58 Q C 2.248 177.956 176.000 -0.486 0.000 0.972 58 Q CA 1.501 57.104 55.803 -0.333 0.000 0.847 58 Q CB -0.106 28.425 28.738 -0.345 0.000 0.903 58 Q HN 0.546 nan 8.270 nan 0.000 0.433 59 M N -0.395 118.864 119.600 -0.568 0.000 2.132 59 M HA -0.175 4.306 4.480 0.001 0.000 0.263 59 M C 2.069 178.174 176.300 -0.325 0.000 1.065 59 M CA 0.875 55.889 55.300 -0.476 0.000 1.122 59 M CB -0.287 32.115 32.600 -0.330 0.000 1.365 59 M HN 0.134 nan 8.290 nan 0.000 0.411 60 L N 0.610 121.639 121.223 -0.322 0.000 2.083 60 L HA -0.152 4.189 4.340 0.001 0.000 0.209 60 L C 2.049 178.690 176.870 -0.382 0.000 1.083 60 L CA 1.932 56.524 54.840 -0.414 0.000 0.752 60 L CB -0.514 41.253 42.059 -0.487 0.000 0.899 60 L HN 0.245 nan 8.230 nan 0.000 0.433 61 E N -0.924 119.101 120.200 -0.292 0.000 2.072 61 E HA -0.167 4.184 4.350 0.001 0.000 0.191 61 E C 2.233 178.722 176.600 -0.185 0.000 0.985 61 E CA 1.085 57.353 56.400 -0.220 0.000 0.801 61 E CB -0.146 29.451 29.700 -0.171 0.000 0.750 61 E HN 0.477 nan 8.360 nan 0.000 0.452 62 L N -0.001 121.105 121.223 -0.195 0.000 2.275 62 L HA -0.124 4.217 4.340 0.001 0.000 0.215 62 L C 2.294 179.088 176.870 -0.127 0.000 1.119 62 L CA 0.776 55.533 54.840 -0.139 0.000 0.790 62 L CB -0.217 41.756 42.059 -0.143 0.000 0.919 62 L HN 0.174 nan 8.230 nan 0.000 0.443 63 A N -0.431 122.277 122.820 -0.186 0.000 1.975 63 A HA -0.087 4.234 4.320 0.001 0.000 0.215 63 A C 2.186 179.684 177.584 -0.145 0.000 1.170 63 A CA 1.535 53.464 52.037 -0.179 0.000 0.656 63 A CB -0.423 18.423 19.000 -0.257 0.000 0.821 63 A HN 0.438 nan 8.150 nan 0.000 0.449 64 T N -3.554 110.884 114.554 -0.193 0.000 3.054 64 T HA 0.202 4.553 4.350 0.001 0.000 0.255 64 T C 1.287 175.975 174.700 -0.021 0.000 1.035 64 T CA 0.554 62.605 62.100 -0.083 0.000 0.941 64 T CB 0.289 69.027 68.868 -0.217 0.000 1.026 64 T HN 0.476 nan 8.240 nan 0.000 0.533 65 E N 1.928 122.095 120.200 -0.055 0.000 2.068 65 E HA -0.215 4.136 4.350 0.001 0.000 0.207 65 E C 2.172 178.757 176.600 -0.024 0.000 1.032 65 E CA 1.586 57.961 56.400 -0.041 0.000 0.839 65 E CB -0.381 29.294 29.700 -0.041 0.000 0.758 65 E HN 0.662 nan 8.360 nan 0.000 0.457 66 A N 0.395 123.207 122.820 -0.013 0.000 2.248 66 A HA -0.071 4.250 4.320 0.001 0.000 0.210 66 A C 0.125 177.670 177.584 -0.065 0.000 1.174 66 A CA 0.655 52.678 52.037 -0.023 0.000 0.750 66 A CB 0.060 19.061 19.000 0.003 0.000 0.780 66 A HN 0.076 nan 8.150 nan 0.000 0.478 67 E N 0.315 120.472 120.200 -0.072 0.000 2.186 67 E HA 0.108 4.459 4.350 0.001 0.000 0.255 67 E C 0.595 177.143 176.600 -0.087 0.000 0.881 67 E CA -0.352 55.939 56.400 -0.182 0.000 0.752 67 E CB 1.089 30.519 29.700 -0.450 0.000 1.176 67 E HN 0.555 nan 8.360 nan 0.000 0.421 68 E N 3.606 123.725 120.200 -0.135 0.000 2.150 68 E HA -0.221 4.129 4.350 0.001 0.000 0.193 68 E C 0.860 177.496 176.600 0.059 0.000 0.985 68 E CA 1.363 57.730 56.400 -0.054 0.000 0.814 68 E CB -0.386 29.258 29.700 -0.093 0.000 0.752 68 E HN 0.744 nan 8.360 nan 0.000 0.466 69 H N -1.741 117.240 119.070 -0.149 0.000 2.555 69 H HA 0.344 4.900 4.556 0.002 0.000 0.283 69 H C -0.221 175.244 175.328 0.227 0.000 1.037 69 H CA -0.584 55.440 56.048 -0.040 0.000 1.169 69 H CB -0.615 29.029 29.762 -0.197 0.000 1.375 69 H HN -0.024 nan 8.280 nan 0.000 0.582 70 F N 1.511 121.580 119.950 0.199 0.000 2.493 70 F HA 0.413 4.940 4.527 0.002 0.000 0.329 70 F C -0.249 175.646 175.800 0.159 0.000 1.126 70 F CA -1.168 56.960 58.000 0.214 0.000 0.937 70 F CB 2.179 41.308 39.000 0.215 0.000 1.146 70 F HN 0.121 nan 8.300 nan 0.000 0.442 71 S N 3.445 119.370 115.700 0.375 0.000 2.667 71 S HA 0.638 5.108 4.470 0.001 0.000 0.292 71 S C -0.806 173.828 174.600 0.056 0.000 1.126 71 S CA -0.757 57.498 58.200 0.092 0.000 0.881 71 S CB 2.547 65.664 63.200 -0.137 0.000 1.132 71 S HN 0.400 nan 8.310 nan 0.000 0.492 72 I N 1.300 121.807 120.570 -0.105 0.000 2.362 72 I HA 0.336 4.507 4.170 0.001 0.000 0.289 72 I C -0.591 175.422 176.117 -0.173 0.000 0.994 72 I CA -0.391 60.844 61.300 -0.109 0.000 1.158 72 I CB 1.247 39.156 38.000 -0.152 0.000 1.315 72 I HN 0.562 nan 8.210 nan 0.000 0.451 73 C N 7.763 127.009 119.300 -0.090 0.000 2.203 73 C HA 0.393 4.854 4.460 0.001 0.000 0.325 73 C C 1.342 176.330 174.990 -0.004 0.000 1.156 73 C CA -0.539 58.419 59.018 -0.099 0.000 1.597 73 C CB -0.961 26.831 27.740 0.086 0.000 2.148 73 C HN 0.851 nan 8.230 nan 0.000 0.472 74 L N 3.414 124.616 121.223 -0.035 0.000 2.610 74 L HA 0.043 4.384 4.340 0.001 0.000 0.232 74 L C 2.325 179.206 176.870 0.018 0.000 1.149 74 L CA 0.293 55.129 54.840 -0.008 0.000 0.872 74 L CB -0.471 41.570 42.059 -0.030 0.000 0.992 74 L HN 0.723 nan 8.230 nan 0.000 0.447 75 E N 1.305 121.531 120.200 0.043 0.000 2.114 75 E HA -0.304 4.046 4.350 0.001 0.000 0.199 75 E C 2.008 178.634 176.600 0.044 0.000 1.008 75 E CA 1.809 58.245 56.400 0.060 0.000 0.810 75 E CB 0.111 29.878 29.700 0.111 0.000 0.739 75 E HN 0.516 nan 8.360 nan 0.000 0.456 76 E N -1.166 119.064 120.200 0.050 0.000 2.086 76 E HA -0.096 4.255 4.350 0.001 0.000 0.190 76 E C 1.888 178.497 176.600 0.014 0.000 0.975 76 E CA 0.508 56.927 56.400 0.033 0.000 0.813 76 E CB -0.083 29.647 29.700 0.050 0.000 0.768 76 E HN 0.232 nan 8.360 nan 0.000 0.457 77 L N 0.543 121.777 121.223 0.019 0.000 2.201 77 L HA -0.087 4.254 4.340 0.001 0.000 0.212 77 L C 2.322 179.189 176.870 -0.004 0.000 1.105 77 L CA 1.438 56.281 54.840 0.006 0.000 0.775 77 L CB -0.439 41.627 42.059 0.012 0.000 0.913 77 L HN 0.068 nan 8.230 nan 0.000 0.440 78 S N -0.915 114.785 115.700 -0.000 0.000 2.362 78 S HA -0.011 4.460 4.470 0.001 0.000 0.221 78 S C 1.196 175.791 174.600 -0.008 0.000 1.032 78 S CA 0.089 58.286 58.200 -0.005 0.000 0.973 78 S CB -0.023 63.176 63.200 -0.001 0.000 0.849 78 S HN 0.337 nan 8.310 nan 0.000 0.465 79 R N 1.489 121.985 120.500 -0.006 0.000 2.679 79 R HA 0.100 4.441 4.340 0.001 0.000 0.268 79 R C 1.125 177.412 176.300 -0.022 0.000 1.044 79 R CA -0.203 55.891 56.100 -0.011 0.000 1.105 79 R CB 0.343 30.638 30.300 -0.009 0.000 0.989 79 R HN 0.190 nan 8.270 nan 0.000 0.447 80 K N 0.722 121.108 120.400 -0.024 0.000 2.560 80 K HA -0.317 4.004 4.320 0.001 0.000 0.209 80 K C 1.370 177.945 176.600 -0.041 0.000 0.672 80 K CA 2.248 58.516 56.287 -0.031 0.000 0.863 80 K CB -0.919 31.561 32.500 -0.033 0.000 0.302 80 K HN 0.879 nan 8.250 nan 0.000 1.039 81 G N -1.535 107.231 108.800 -0.057 0.000 2.890 81 G HA2 0.277 4.238 3.960 0.001 0.000 0.199 81 G HA3 0.277 4.238 3.960 0.001 0.000 0.199 81 G C -2.290 172.551 174.900 -0.098 0.000 1.729 81 G CA -0.112 44.945 45.100 -0.072 0.000 0.767 81 G HN 0.416 nan 8.290 nan 0.000 0.804 82 P HA 0.418 nan 4.420 nan 0.000 0.277 82 P C -0.969 176.169 177.300 -0.270 0.000 1.354 82 P CA 0.295 63.274 63.100 -0.201 0.000 0.891 82 P CB 1.148 32.712 31.700 -0.227 0.000 1.058 83 S N 3.146 118.720 115.700 -0.209 0.000 2.433 83 S HA 0.322 4.793 4.470 0.001 0.000 0.310 83 S C -0.203 174.305 174.600 -0.154 0.000 1.097 83 S CA -0.372 57.720 58.200 -0.179 0.000 1.103 83 S CB 0.096 63.256 63.200 -0.066 0.000 0.992 83 S HN 0.240 nan 8.310 nan 0.000 0.469 84 Y N 1.712 121.964 120.300 -0.081 0.000 2.652 84 Y HA -0.029 4.522 4.550 0.001 0.000 0.344 84 Y C 2.354 178.266 175.900 0.021 0.000 1.254 84 Y CA 0.243 58.313 58.100 -0.050 0.000 1.480 84 Y CB -0.020 38.424 38.460 -0.025 0.000 1.345 84 Y HN 0.624 nan 8.280 nan 0.000 0.617 85 T N 1.390 116.040 114.554 0.159 0.000 2.759 85 T HA -0.297 4.053 4.350 0.001 0.000 0.269 85 T C 1.601 176.389 174.700 0.147 0.000 1.042 85 T CA 1.857 64.003 62.100 0.076 0.000 1.140 85 T CB -0.575 68.262 68.868 -0.051 0.000 0.864 85 T HN 0.751 nan 8.240 nan 0.000 0.455 86 Y N 2.492 122.903 120.300 0.185 0.000 2.151 86 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 86 Y C 2.042 178.030 175.900 0.148 0.000 1.166 86 Y CA 1.496 59.698 58.100 0.170 0.000 1.163 86 Y CB -0.503 38.093 38.460 0.227 0.000 0.974 86 Y HN 0.183 nan 8.280 nan 0.000 0.511 87 D N -0.813 119.626 120.400 0.066 0.000 2.097 87 D HA -0.158 4.483 4.640 0.001 0.000 0.195 87 D C 2.093 178.334 176.300 -0.099 0.000 0.989 87 D CA 2.102 56.070 54.000 -0.054 0.000 0.827 87 D CB -0.510 40.355 40.800 0.109 0.000 0.966 87 D HN 0.393 nan 8.370 nan 0.000 0.456 88 T N 1.403 115.939 114.554 -0.031 0.000 2.652 88 T HA -0.148 4.203 4.350 0.001 0.000 0.267 88 T C 1.922 176.573 174.700 -0.082 0.000 1.039 88 T CA 1.080 63.167 62.100 -0.023 0.000 1.153 88 T CB -0.086 68.802 68.868 0.033 0.000 0.863 88 T HN 0.056 nan 8.240 nan 0.000 0.428 89 M N 0.661 120.187 119.600 -0.123 0.000 2.296 89 M HA 0.123 4.603 4.480 0.001 0.000 0.265 89 M C 2.199 178.361 176.300 -0.231 0.000 1.064 89 M CA 0.732 55.911 55.300 -0.201 0.000 1.109 89 M CB -1.417 31.086 32.600 -0.163 0.000 1.396 89 M HN 0.205 nan 8.290 nan 0.000 0.430 90 L N 0.385 121.421 121.223 -0.311 0.000 2.056 90 L HA -0.140 4.201 4.340 0.001 0.000 0.207 90 L C 2.329 179.116 176.870 -0.138 0.000 1.078 90 L CA 1.931 56.586 54.840 -0.309 0.000 0.749 90 L CB -0.880 40.879 42.059 -0.501 0.000 0.901 90 L HN 0.195 nan 8.230 nan 0.000 0.433 91 Q N -0.692 119.046 119.800 -0.104 0.000 2.172 91 Q HA -0.061 4.280 4.340 0.001 0.000 0.200 91 Q C 2.122 178.131 176.000 0.014 0.000 0.964 91 Q CA 1.633 57.415 55.803 -0.034 0.000 0.855 91 Q CB -0.251 28.477 28.738 -0.016 0.000 0.918 91 Q HN 0.595 nan 8.270 nan 0.000 0.444 92 L N -1.083 120.138 121.223 -0.004 0.000 2.044 92 L HA -0.140 4.201 4.340 0.001 0.000 0.205 92 L C 2.386 179.379 176.870 0.206 0.000 1.075 92 L CA 1.592 56.494 54.840 0.103 0.000 0.747 92 L CB -0.802 41.130 42.059 -0.213 0.000 0.903 92 L HN 0.256 nan 8.230 nan 0.000 0.435 93 T N -0.323 114.269 114.554 0.065 0.000 2.737 93 T HA -0.223 4.128 4.350 0.001 0.000 0.269 93 T C 1.923 176.738 174.700 0.191 0.000 1.040 93 T CA 1.581 63.814 62.100 0.222 0.000 1.142 93 T CB 0.027 68.960 68.868 0.109 0.000 0.861 93 T HN 0.238 nan 8.240 nan 0.000 0.456 94 K N 0.179 120.638 120.400 0.098 0.000 2.031 94 K HA 0.011 4.332 4.320 0.001 0.000 0.205 94 K C 2.482 179.098 176.600 0.025 0.000 1.049 94 K CA 1.094 57.415 56.287 0.056 0.000 0.939 94 K CB -0.067 32.444 32.500 0.019 0.000 0.717 94 K HN 0.332 nan 8.250 nan 0.000 0.438 95 K N -0.161 120.230 120.400 -0.015 0.000 2.211 95 K HA -0.110 4.211 4.320 0.001 0.000 0.203 95 K C 0.078 176.427 176.600 -0.419 0.000 1.050 95 K CA 1.083 57.217 56.287 -0.255 0.000 0.945 95 K CB 0.108 32.388 32.500 -0.368 0.000 0.732 95 K HN 0.173 nan 8.250 nan 0.000 0.451 96 Y N 0.061 120.501 120.300 0.233 0.000 2.535 96 Y HA 0.181 4.732 4.550 0.001 0.000 0.351 96 Y C -1.983 174.035 175.900 0.197 0.000 1.050 96 Y CA -2.073 56.173 58.100 0.243 0.000 1.168 96 Y CB 1.047 39.739 38.460 0.385 0.000 1.116 96 Y HN -0.027 nan 8.280 nan 0.000 0.654 97 P HA -0.126 nan 4.420 nan 0.000 0.230 97 P C 0.659 178.025 177.300 0.111 0.000 1.158 97 P CA 1.277 64.468 63.100 0.152 0.000 0.769 97 P CB 0.618 32.374 31.700 0.094 0.000 0.807 98 D N -0.572 119.894 120.400 0.111 0.000 2.317 98 D HA -0.004 4.637 4.640 0.001 0.000 0.211 98 D C 0.378 176.663 176.300 -0.024 0.000 0.966 98 D CA 0.371 54.403 54.000 0.054 0.000 0.876 98 D CB 0.114 40.959 40.800 0.075 0.000 0.927 98 D HN -0.062 nan 8.370 nan 0.000 0.519 99 V N 1.202 121.062 119.914 -0.090 0.000 2.539 99 V HA 0.224 4.345 4.120 0.001 0.000 0.292 99 V C 0.034 175.864 176.094 -0.441 0.000 1.045 99 V CA -0.642 61.417 62.300 -0.402 0.000 0.945 99 V CB 1.658 32.943 31.823 -0.898 0.000 0.993 99 V HN 0.016 nan 8.190 nan 0.000 0.464 100 Q N 3.714 123.279 119.800 -0.393 0.000 2.466 100 Q HA 0.394 4.735 4.340 0.001 0.000 0.242 100 Q C -1.334 174.494 176.000 -0.287 0.000 1.046 100 Q CA -0.445 55.222 55.803 -0.227 0.000 0.841 100 Q CB 0.472 29.153 28.738 -0.095 0.000 1.193 100 Q HN 0.634 nan 8.270 nan 0.000 0.508 101 F N 2.000 121.858 119.950 -0.153 0.000 2.429 101 F HA 0.185 4.713 4.527 0.001 0.000 0.348 101 F C 0.153 175.813 175.800 -0.232 0.000 1.109 101 F CA -0.113 57.788 58.000 -0.165 0.000 1.232 101 F CB 0.653 39.554 39.000 -0.165 0.000 1.157 101 F HN 0.502 nan 8.300 nan 0.000 0.564 102 H N 2.435 121.504 119.070 -0.002 0.000 2.792 102 H HA 0.231 4.788 4.556 0.001 0.000 0.298 102 H C -1.049 174.228 175.328 -0.084 0.000 1.042 102 H CA -0.805 55.217 56.048 -0.044 0.000 1.300 102 H CB 0.570 30.284 29.762 -0.081 0.000 1.431 102 H HN 0.460 nan 8.280 nan 0.000 0.496 103 F N 3.978 123.807 119.950 -0.203 0.000 2.438 103 F HA 0.279 4.807 4.527 0.001 0.000 0.360 103 F C -0.142 175.553 175.800 -0.176 0.000 1.118 103 F CA -0.476 57.353 58.000 -0.284 0.000 1.164 103 F CB 0.132 38.739 39.000 -0.655 0.000 1.131 103 F HN 0.423 nan 8.300 nan 0.000 0.527 104 I N 8.108 128.531 120.570 -0.245 0.000 2.342 104 I HA 0.352 4.523 4.170 0.001 0.000 0.291 104 I C -0.080 176.076 176.117 0.064 0.000 1.010 104 I CA -0.466 60.803 61.300 -0.053 0.000 1.308 104 I CB 0.692 38.624 38.000 -0.114 0.000 1.400 104 I HN 0.463 nan 8.210 nan 0.000 0.488 105 I N 1.940 122.629 120.570 0.197 0.000 3.074 105 I HA 0.802 4.973 4.170 0.001 0.000 0.310 105 I C 0.165 176.387 176.117 0.176 0.000 1.153 105 I CA -1.010 60.443 61.300 0.256 0.000 0.993 105 I CB 1.919 40.157 38.000 0.397 0.000 1.237 105 I HN 0.509 nan 8.210 nan 0.000 0.443 106 G N 1.070 109.970 108.800 0.168 0.000 2.483 106 G HA2 0.390 4.351 3.960 0.001 0.000 0.248 106 G HA3 0.390 4.351 3.960 0.001 0.000 0.248 106 G C 0.869 175.822 174.900 0.089 0.000 1.248 106 G CA -0.109 45.062 45.100 0.119 0.000 0.838 106 G HN 1.084 nan 8.290 nan 0.000 0.566 107 G N 1.007 109.839 108.800 0.055 0.000 2.450 107 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 107 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 107 G C 1.311 176.201 174.900 -0.017 0.000 1.130 107 G CA 1.467 46.576 45.100 0.016 0.000 0.760 107 G HN 0.763 nan 8.290 nan 0.000 0.557 108 D N 0.232 120.636 120.400 0.007 0.000 2.182 108 D HA -0.166 4.475 4.640 0.001 0.000 0.201 108 D C 2.089 178.377 176.300 -0.019 0.000 0.986 108 D CA 1.275 55.274 54.000 -0.002 0.000 0.847 108 D CB -0.315 40.520 40.800 0.058 0.000 0.942 108 D HN 0.308 nan 8.370 nan 0.000 0.467 109 M N 0.573 120.211 119.600 0.064 0.000 2.288 109 M HA 0.063 4.544 4.480 0.001 0.000 0.266 109 M C 1.589 177.856 176.300 -0.055 0.000 1.072 109 M CA 0.850 56.234 55.300 0.141 0.000 1.132 109 M CB -0.141 32.629 32.600 0.285 0.000 1.386 109 M HN -0.011 nan 8.290 nan 0.000 0.432 110 V N 0.665 120.505 119.914 -0.124 0.000 2.764 110 V HA -0.280 3.841 4.120 0.001 0.000 0.261 110 V C 2.225 178.161 176.094 -0.263 0.000 1.108 110 V CA 2.085 64.251 62.300 -0.223 0.000 1.129 110 V CB -1.333 30.406 31.823 -0.140 0.000 0.701 110 V HN 0.631 nan 8.190 nan 0.000 0.495 111 E N -0.899 119.078 120.200 -0.371 0.000 2.358 111 E HA -0.139 4.212 4.350 0.001 0.000 0.195 111 E C 1.447 177.761 176.600 -0.477 0.000 1.010 111 E CA 0.729 56.839 56.400 -0.483 0.000 0.856 111 E CB 0.124 29.400 29.700 -0.706 0.000 0.795 111 E HN 0.775 nan 8.360 nan 0.000 0.504 112 Y N -0.641 119.663 120.300 0.006 0.000 2.481 112 Y HA 0.221 4.772 4.550 0.001 0.000 0.247 112 Y C 1.552 177.459 175.900 0.011 0.000 1.151 112 Y CA -0.386 57.755 58.100 0.068 0.000 1.238 112 Y CB 0.011 38.574 38.460 0.171 0.000 1.179 112 Y HN -0.020 nan 8.280 nan 0.000 0.524 113 L N 1.578 122.646 121.223 -0.259 0.000 2.064 113 L HA -0.239 4.102 4.340 0.001 0.000 0.216 113 L C -0.266 176.376 176.870 -0.381 0.000 1.077 113 L CA 1.661 56.022 54.840 -0.798 0.000 0.766 113 L CB -1.596 39.685 42.059 -1.297 0.000 0.890 113 L HN 0.147 nan 8.230 nan 0.000 0.435 114 P HA -0.192 nan 4.420 nan 0.000 0.223 114 P C 0.834 178.209 177.300 0.125 0.000 1.144 114 P CA 1.504 64.668 63.100 0.107 0.000 0.783 114 P CB -0.054 31.776 31.700 0.217 0.000 0.771 115 K N -2.209 118.312 120.400 0.202 0.000 2.374 115 K HA 0.041 4.362 4.320 0.001 0.000 0.196 115 K C 0.229 176.994 176.600 0.274 0.000 1.023 115 K CA -0.215 56.200 56.287 0.213 0.000 1.103 115 K CB 0.025 32.648 32.500 0.206 0.000 0.848 115 K HN 0.106 nan 8.250 nan 0.000 0.528 116 W N 1.225 122.516 121.300 -0.016 0.000 2.238 116 W HA 0.054 4.715 4.660 0.001 0.000 0.321 116 W C 0.491 177.001 176.519 -0.015 0.000 1.293 116 W CA -0.958 56.390 57.345 0.005 0.000 1.204 116 W CB -0.167 29.264 29.460 -0.049 0.000 1.167 116 W HN 0.024 nan 8.180 nan 0.000 0.553 117 Y N 4.697 125.017 120.300 0.034 0.000 2.721 117 Y HA -0.113 4.438 4.550 0.001 0.000 0.329 117 Y C 1.173 176.988 175.900 -0.142 0.000 1.211 117 Y CA 0.717 58.707 58.100 -0.184 0.000 1.512 117 Y CB -0.100 38.022 38.460 -0.564 0.000 1.249 117 Y HN 0.637 nan 8.280 nan 0.000 0.549 118 N N 4.116 122.306 118.700 -0.849 0.000 2.708 118 N HA -0.275 4.466 4.740 0.001 0.000 0.249 118 N C 0.994 176.279 175.510 -0.374 0.000 1.097 118 N CA 0.865 53.424 53.050 -0.817 0.000 0.710 118 N CB -0.918 36.727 38.487 -1.404 0.000 1.032 118 N HN 0.726 nan 8.380 nan 0.000 0.551 119 I N 0.632 121.107 120.570 -0.158 0.000 2.185 119 I HA -0.294 3.876 4.170 0.001 0.000 0.246 119 I C 1.905 177.974 176.117 -0.079 0.000 1.088 119 I CA 1.850 63.108 61.300 -0.070 0.000 1.347 119 I CB -0.379 37.538 38.000 -0.138 0.000 1.041 119 I HN 0.294 nan 8.210 nan 0.000 0.415 120 E N 0.960 121.108 120.200 -0.086 0.000 2.033 120 E HA -0.232 4.119 4.350 0.001 0.000 0.199 120 E C 2.200 178.779 176.600 -0.035 0.000 1.011 120 E CA 1.748 58.126 56.400 -0.037 0.000 0.815 120 E CB -0.664 28.998 29.700 -0.064 0.000 0.755 120 E HN 0.574 nan 8.360 nan 0.000 0.451 121 A N 1.325 124.077 122.820 -0.113 0.000 1.930 121 A HA -0.136 4.185 4.320 0.001 0.000 0.217 121 A C 2.238 179.895 177.584 0.122 0.000 1.175 121 A CA 1.201 53.212 52.037 -0.043 0.000 0.627 121 A CB -0.560 18.323 19.000 -0.194 0.000 0.815 121 A HN 0.218 nan 8.150 nan 0.000 0.443 122 L N 0.100 121.411 121.223 0.145 0.000 2.013 122 L HA -0.148 4.193 4.340 0.001 0.000 0.212 122 L C 2.178 179.178 176.870 0.216 0.000 1.073 122 L CA 1.789 56.808 54.840 0.299 0.000 0.753 122 L CB -0.756 41.498 42.059 0.325 0.000 0.890 122 L HN 0.422 nan 8.230 nan 0.000 0.432 123 L N -0.472 120.855 121.223 0.174 0.000 2.349 123 L HA -0.220 4.121 4.340 0.001 0.000 0.220 123 L C 1.725 178.667 176.870 0.120 0.000 1.130 123 L CA 1.011 55.952 54.840 0.169 0.000 0.791 123 L CB -0.732 41.394 42.059 0.113 0.000 0.918 123 L HN 0.364 nan 8.230 nan 0.000 0.444 124 D N -0.570 119.895 120.400 0.109 0.000 2.333 124 D HA 0.016 4.657 4.640 0.001 0.000 0.208 124 D C 2.207 178.562 176.300 0.091 0.000 0.984 124 D CA 0.735 54.788 54.000 0.087 0.000 0.873 124 D CB 0.418 41.267 40.800 0.081 0.000 0.935 124 D HN 0.362 nan 8.370 nan 0.000 0.521 125 L N 0.140 121.429 121.223 0.110 0.000 2.316 125 L HA 0.116 4.457 4.340 0.001 0.000 0.207 125 L C 0.888 177.801 176.870 0.072 0.000 1.070 125 L CA 0.225 55.119 54.840 0.089 0.000 0.820 125 L CB 0.373 42.477 42.059 0.075 0.000 0.992 125 L HN -0.132 nan 8.230 nan 0.000 0.466 126 V N -4.902 115.038 119.914 0.045 0.000 3.078 126 V HA 0.516 4.637 4.120 0.001 0.000 0.311 126 V C -0.471 175.596 176.094 -0.045 0.000 1.138 126 V CA -0.552 61.741 62.300 -0.011 0.000 1.007 126 V CB 1.759 33.544 31.823 -0.064 0.000 1.045 126 V HN -0.112 nan 8.190 nan 0.000 0.432 127 T N 3.464 117.929 114.554 -0.149 0.000 2.738 127 T HA 0.557 4.908 4.350 0.001 0.000 0.298 127 T C -0.516 174.152 174.700 -0.053 0.000 0.962 127 T CA 0.261 62.290 62.100 -0.118 0.000 0.972 127 T CB -0.034 68.641 68.868 -0.322 0.000 0.928 127 T HN 0.475 nan 8.240 nan 0.000 0.474 128 F N 2.797 122.743 119.950 -0.005 0.000 2.484 128 F HA 0.320 4.849 4.527 0.002 0.000 0.360 128 F C 0.471 176.300 175.800 0.049 0.000 1.101 128 F CA -0.162 57.854 58.000 0.026 0.000 1.251 128 F CB 0.704 39.657 39.000 -0.078 0.000 1.132 128 F HN 0.177 nan 8.300 nan 0.000 0.570 129 V N 3.618 123.670 119.914 0.230 0.000 2.407 129 V HA 0.580 4.701 4.120 0.001 0.000 0.291 129 V C 0.279 176.472 176.094 0.166 0.000 1.018 129 V CA -0.803 61.598 62.300 0.170 0.000 0.842 129 V CB 1.295 33.193 31.823 0.126 0.000 0.996 129 V HN 0.881 nan 8.190 nan 0.000 0.426 130 G N 3.235 112.115 108.800 0.133 0.000 2.389 130 G HA2 0.613 4.574 3.960 0.001 0.000 0.328 130 G HA3 0.613 4.574 3.960 0.001 0.000 0.328 130 G C -0.911 174.042 174.900 0.089 0.000 1.133 130 G CA -0.503 44.662 45.100 0.108 0.000 0.891 130 G HN 0.532 nan 8.290 nan 0.000 0.485 131 V N 0.852 120.818 119.914 0.085 0.000 2.398 131 V HA 0.746 4.867 4.120 0.001 0.000 0.286 131 V C 0.423 176.559 176.094 0.069 0.000 1.026 131 V CA -0.452 61.897 62.300 0.081 0.000 0.868 131 V CB 0.861 32.737 31.823 0.088 0.000 0.982 131 V HN 1.119 nan 8.190 nan 0.000 0.443 132 A N 4.933 127.798 122.820 0.075 0.000 2.469 132 A HA 0.817 5.138 4.320 0.001 0.000 0.299 132 A C -0.293 177.348 177.584 0.094 0.000 1.098 132 A CA -0.981 51.099 52.037 0.072 0.000 0.737 132 A CB 1.376 20.431 19.000 0.093 0.000 1.312 132 A HN 0.790 nan 8.150 nan 0.000 0.414 133 R N 0.711 121.265 120.500 0.091 0.000 2.694 133 R HA 0.315 4.656 4.340 0.001 0.000 0.268 133 R C -2.419 173.996 176.300 0.192 0.000 1.061 133 R CA -1.111 55.065 56.100 0.126 0.000 1.133 133 R CB -0.113 30.251 30.300 0.106 0.000 1.020 133 R HN 0.417 nan 8.270 nan 0.000 0.475 134 P HA -0.047 nan 4.420 nan 0.000 0.268 134 P C 0.395 177.771 177.300 0.126 0.000 1.208 134 P CA 0.880 64.048 63.100 0.113 0.000 0.777 134 P CB 0.563 32.306 31.700 0.073 0.000 0.875 135 G N -0.335 108.483 108.800 0.030 0.000 2.179 135 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 135 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 135 G C -0.436 174.279 174.900 -0.307 0.000 0.977 135 G CA -0.170 44.853 45.100 -0.129 0.000 0.641 135 G HN 0.460 nan 8.290 nan 0.000 0.533 136 Y N -0.507 119.802 120.300 0.015 0.000 2.545 136 Y HA 0.720 5.271 4.550 0.001 0.000 0.348 136 Y C 0.195 176.104 175.900 0.014 0.000 1.002 136 Y CA -0.915 57.193 58.100 0.013 0.000 1.039 136 Y CB 2.119 40.587 38.460 0.014 0.000 1.271 136 Y HN 0.141 nan 8.280 nan 0.000 0.467 137 K N 2.191 122.703 120.400 0.187 0.000 2.426 137 K HA 0.519 4.840 4.320 0.001 0.000 0.251 137 K C -1.805 174.854 176.600 0.097 0.000 0.941 137 K CA -0.745 55.606 56.287 0.108 0.000 0.808 137 K CB 1.262 33.799 32.500 0.062 0.000 1.265 137 K HN 0.518 nan 8.250 nan 0.000 0.432 138 L N 3.910 125.171 121.223 0.065 0.000 2.361 138 L HA 0.288 4.629 4.340 0.001 0.000 0.278 138 L C 0.436 177.323 176.870 0.027 0.000 1.113 138 L CA 0.254 55.116 54.840 0.037 0.000 0.849 138 L CB 0.586 42.657 42.059 0.021 0.000 1.155 138 L HN 0.643 nan 8.230 nan 0.000 0.452 139 R N 2.856 123.367 120.500 0.018 0.000 2.239 139 R HA 0.441 4.782 4.340 0.001 0.000 0.332 139 R C -0.758 175.537 176.300 -0.009 0.000 0.988 139 R CA 0.010 56.114 56.100 0.007 0.000 0.859 139 R CB 1.037 31.344 30.300 0.011 0.000 1.148 139 R HN 0.765 nan 8.270 nan 0.000 0.482 140 T N 2.932 117.479 114.554 -0.012 0.000 2.894 140 T HA 0.408 4.758 4.350 0.001 0.000 0.309 140 T C -1.946 172.719 174.700 -0.058 0.000 1.208 140 T CA -1.197 60.892 62.100 -0.018 0.000 1.016 140 T CB 1.687 70.572 68.868 0.027 0.000 1.192 140 T HN 0.451 nan 8.240 nan 0.000 0.491 141 P HA 0.074 nan 4.420 nan 0.000 0.230 141 P C -0.218 176.874 177.300 -0.348 0.000 1.158 141 P CA 0.492 63.424 63.100 -0.280 0.000 0.769 141 P CB -0.053 31.405 31.700 -0.404 0.000 0.807 142 Y N 1.787 122.019 120.300 -0.113 0.000 2.320 142 Y HA 0.310 4.861 4.550 0.001 0.000 0.324 142 Y C -1.475 174.370 175.900 -0.092 0.000 1.190 142 Y CA -2.859 55.162 58.100 -0.131 0.000 1.215 142 Y CB 0.291 38.615 38.460 -0.226 0.000 1.221 142 Y HN -0.125 nan 8.280 nan 0.000 0.486 143 P HA 0.166 nan 4.420 nan 0.000 0.252 143 P C -0.738 176.611 177.300 0.081 0.000 1.727 143 P CA 0.484 63.622 63.100 0.065 0.000 1.134 143 P CB 0.208 31.942 31.700 0.056 0.000 1.876 144 I N 1.879 122.491 120.570 0.070 0.000 2.493 144 I HA 0.304 4.475 4.170 0.001 0.000 0.298 144 I C -0.270 175.898 176.117 0.085 0.000 0.998 144 I CA -0.609 60.743 61.300 0.086 0.000 1.137 144 I CB 2.135 40.159 38.000 0.039 0.000 1.310 144 I HN 0.000 nan 8.210 nan 0.000 0.445 145 T N 4.945 119.565 114.554 0.110 0.000 2.780 145 T HA 0.265 4.616 4.350 0.001 0.000 0.294 145 T C -0.200 174.554 174.700 0.090 0.000 0.949 145 T CA -0.155 62.003 62.100 0.097 0.000 1.074 145 T CB 0.746 69.685 68.868 0.118 0.000 0.910 145 T HN 0.561 nan 8.240 nan 0.000 0.501 146 T N 3.245 117.843 114.554 0.072 0.000 2.829 146 T HA 0.538 4.889 4.350 0.001 0.000 0.282 146 T C -0.343 174.397 174.700 0.068 0.000 0.990 146 T CA -0.515 61.627 62.100 0.070 0.000 1.028 146 T CB 0.986 69.892 68.868 0.063 0.000 0.951 146 T HN 0.312 nan 8.240 nan 0.000 0.460 147 V N 3.609 123.566 119.914 0.072 0.000 2.525 147 V HA 0.301 4.422 4.120 0.001 0.000 0.299 147 V C -0.040 176.101 176.094 0.077 0.000 1.034 147 V CA -0.936 61.406 62.300 0.070 0.000 0.863 147 V CB 1.783 33.647 31.823 0.069 0.000 0.999 147 V HN 0.859 nan 8.190 nan 0.000 0.423 148 E N 5.018 125.263 120.200 0.075 0.000 2.289 148 E HA 0.585 4.936 4.350 0.001 0.000 0.278 148 E C -0.976 175.674 176.600 0.084 0.000 1.032 148 E CA -0.107 56.343 56.400 0.082 0.000 0.854 148 E CB 1.466 31.212 29.700 0.076 0.000 1.046 148 E HN 0.510 nan 8.360 nan 0.000 0.409 149 I N 4.188 124.812 120.570 0.090 0.000 2.607 149 I HA 0.239 4.410 4.170 0.001 0.000 0.290 149 I C -2.447 173.725 176.117 0.092 0.000 1.129 149 I CA -2.589 58.768 61.300 0.095 0.000 1.042 149 I CB 2.169 40.236 38.000 0.112 0.000 1.242 149 I HN 0.239 nan 8.210 nan 0.000 0.421 150 P HA -0.028 nan 4.420 nan 0.000 0.264 150 P C -0.469 176.886 177.300 0.091 0.000 1.183 150 P CA 0.056 63.194 63.100 0.064 0.000 0.763 150 P CB 0.459 32.176 31.700 0.027 0.000 0.807 151 E N 2.696 122.950 120.200 0.090 0.000 2.384 151 E HA 0.092 4.442 4.350 0.001 0.000 0.266 151 E C -1.185 175.531 176.600 0.193 0.000 1.012 151 E CA -0.085 56.388 56.400 0.122 0.000 0.901 151 E CB 0.147 29.900 29.700 0.088 0.000 0.967 151 E HN 0.199 nan 8.360 nan 0.000 0.435 152 F N 4.237 124.203 119.950 0.026 0.000 2.959 152 F HA 0.398 4.925 4.527 0.001 0.000 0.379 152 F C -0.638 175.156 175.800 -0.010 0.000 1.215 152 F CA -1.589 56.422 58.000 0.018 0.000 1.190 152 F CB 0.684 39.710 39.000 0.043 0.000 1.574 152 F HN 0.520 nan 8.300 nan 0.000 0.575 153 A N 4.563 127.505 122.820 0.204 0.000 3.051 153 A HA 0.463 4.784 4.320 0.001 0.000 0.275 153 A C -0.474 177.023 177.584 -0.145 0.000 1.900 153 A CA 0.324 52.369 52.037 0.014 0.000 1.496 153 A CB -0.714 18.311 19.000 0.042 0.000 1.013 153 A HN 0.562 nan 8.150 nan 0.000 0.611 154 V N 1.969 121.660 119.914 -0.372 0.000 2.841 154 V HA 0.864 4.985 4.120 0.001 0.000 0.310 154 V C -0.341 175.376 176.094 -0.629 0.000 1.090 154 V CA 0.347 62.303 62.300 -0.574 0.000 0.930 154 V CB 2.508 33.728 31.823 -1.006 0.000 1.014 154 V HN 1.215 nan 8.190 nan 0.000 0.425 155 S N 2.986 118.380 115.700 -0.511 0.000 2.570 155 S HA 0.446 4.917 4.470 0.001 0.000 0.270 155 S C 0.552 175.082 174.600 -0.118 0.000 1.149 155 S CA 0.070 58.097 58.200 -0.287 0.000 0.837 155 S CB 1.532 64.670 63.200 -0.104 0.000 1.124 155 S HN 0.762 nan 8.310 nan 0.000 0.465 156 S N 1.425 117.201 115.700 0.127 0.000 2.370 156 S HA -0.140 4.330 4.470 0.001 0.000 0.226 156 S C 2.069 176.649 174.600 -0.033 0.000 1.033 156 S CA 1.838 60.105 58.200 0.111 0.000 1.011 156 S CB -0.721 62.552 63.200 0.122 0.000 0.852 156 S HN 0.831 nan 8.310 nan 0.000 0.457 157 S N 1.479 117.161 115.700 -0.030 0.000 2.359 157 S HA -0.112 4.359 4.470 0.001 0.000 0.223 157 S C 1.865 176.426 174.600 -0.065 0.000 1.039 157 S CA 1.481 59.652 58.200 -0.049 0.000 1.042 157 S CB -0.639 62.547 63.200 -0.024 0.000 0.915 157 S HN 0.521 nan 8.310 nan 0.000 0.439 158 L N 0.777 121.957 121.223 -0.072 0.000 2.043 158 L HA -0.106 4.235 4.340 0.001 0.000 0.212 158 L C 2.330 179.150 176.870 -0.083 0.000 1.075 158 L CA 1.710 56.503 54.840 -0.079 0.000 0.752 158 L CB -0.331 41.664 42.059 -0.107 0.000 0.891 158 L HN 0.418 nan 8.230 nan 0.000 0.432 159 L N -0.602 120.570 121.223 -0.085 0.000 2.093 159 L HA -0.192 4.149 4.340 0.001 0.000 0.208 159 L C 2.862 179.739 176.870 0.012 0.000 1.085 159 L CA 1.203 56.020 54.840 -0.039 0.000 0.755 159 L CB -0.511 41.574 42.059 0.044 0.000 0.904 159 L HN 0.243 nan 8.230 nan 0.000 0.435 160 R N 0.082 120.496 120.500 -0.143 0.000 2.081 160 R HA -0.218 4.122 4.340 0.001 0.000 0.235 160 R C 2.217 178.512 176.300 -0.008 0.000 1.131 160 R CA 1.672 57.629 56.100 -0.237 0.000 0.960 160 R CB -0.313 29.777 30.300 -0.351 0.000 0.856 160 R HN 0.378 nan 8.270 nan 0.000 0.436 161 E N 1.247 121.434 120.200 -0.023 0.000 2.077 161 E HA -0.177 4.174 4.350 0.001 0.000 0.193 161 E C 1.928 178.532 176.600 0.007 0.000 0.989 161 E CA 1.370 57.771 56.400 0.002 0.000 0.800 161 E CB -0.067 29.623 29.700 -0.016 0.000 0.746 161 E HN 0.151 nan 8.360 nan 0.000 0.452 162 R N -0.998 119.482 120.500 -0.033 0.000 2.075 162 R HA -0.117 4.224 4.340 0.001 0.000 0.232 162 R C 2.207 178.460 176.300 -0.078 0.000 1.126 162 R CA 1.564 57.610 56.100 -0.090 0.000 0.963 162 R CB -0.519 29.667 30.300 -0.190 0.000 0.858 162 R HN 0.322 nan 8.270 nan 0.000 0.435 163 Y N 1.037 121.354 120.300 0.028 0.000 2.333 163 Y HA -0.140 4.411 4.550 0.001 0.000 0.290 163 Y C 2.152 178.099 175.900 0.079 0.000 1.144 163 Y CA 1.253 59.401 58.100 0.079 0.000 1.228 163 Y CB 0.005 38.566 38.460 0.169 0.000 0.985 163 Y HN -0.022 nan 8.280 nan 0.000 0.542 164 K N -0.109 120.410 120.400 0.198 0.000 2.116 164 K HA -0.099 4.222 4.320 0.001 0.000 0.203 164 K C 1.396 178.046 176.600 0.083 0.000 1.052 164 K CA 1.181 57.549 56.287 0.135 0.000 0.952 164 K CB -0.051 32.512 32.500 0.104 0.000 0.729 164 K HN 0.379 nan 8.250 nan 0.000 0.446 165 E N 0.770 121.002 120.200 0.053 0.000 2.489 165 E HA -0.015 4.336 4.350 0.001 0.000 0.193 165 E C -0.412 176.201 176.600 0.023 0.000 1.057 165 E CA 0.066 56.483 56.400 0.028 0.000 0.866 165 E CB 0.192 29.896 29.700 0.008 0.000 0.916 165 E HN 0.101 nan 8.360 nan 0.000 0.500 166 K N 0.791 121.214 120.400 0.038 0.000 3.129 166 K HA -0.220 4.101 4.320 0.001 0.000 0.273 166 K C -0.052 176.540 176.600 -0.014 0.000 1.123 166 K CA 0.593 56.899 56.287 0.032 0.000 0.800 166 K CB -1.177 31.345 32.500 0.037 0.000 1.238 166 K HN 0.030 nan 8.250 nan 0.000 0.492 167 K N 0.972 121.339 120.400 -0.054 0.000 2.118 167 K HA 0.211 4.532 4.320 0.001 0.000 0.264 167 K C 0.120 176.641 176.600 -0.132 0.000 1.000 167 K CA -0.272 55.971 56.287 -0.074 0.000 0.929 167 K CB 1.149 33.608 32.500 -0.068 0.000 1.021 167 K HN 0.058 nan 8.250 nan 0.000 0.463 168 T N 1.509 116.009 114.554 -0.090 0.000 2.940 168 T HA 0.035 4.386 4.350 0.001 0.000 0.309 168 T C 0.210 174.825 174.700 -0.140 0.000 1.056 168 T CA -0.234 61.807 62.100 -0.098 0.000 1.137 168 T CB 0.030 68.876 68.868 -0.037 0.000 0.976 168 T HN 0.684 nan 8.240 nan 0.000 0.547 169 C N 4.719 123.918 119.300 -0.169 0.000 3.240 169 C HA 0.407 4.868 4.460 0.001 0.000 0.271 169 C C 0.783 175.750 174.990 -0.039 0.000 1.534 169 C CA -0.681 58.246 59.018 -0.152 0.000 1.796 169 C CB -1.119 26.421 27.740 -0.334 0.000 2.892 169 C HN 0.873 nan 8.230 nan 0.000 0.566 170 K N 0.436 120.796 120.400 -0.067 0.000 2.485 170 K HA 0.082 4.402 4.320 0.001 0.000 0.277 170 K C 0.146 176.711 176.600 -0.059 0.000 0.990 170 K CA 0.644 56.813 56.287 -0.196 0.000 0.994 170 K CB 0.119 32.396 32.500 -0.370 0.000 0.906 170 K HN 0.545 nan 8.250 nan 0.000 0.488 171 Y N 0.227 120.655 120.300 0.214 0.000 4.929 171 Y HA -0.340 4.211 4.550 0.001 0.000 0.253 171 Y C 0.778 176.953 175.900 0.458 0.000 0.946 171 Y CA 0.508 58.776 58.100 0.281 0.000 1.905 171 Y CB -1.606 36.948 38.460 0.157 0.000 1.400 171 Y HN 0.543 nan 8.280 nan 0.000 0.531 172 L N 0.139 121.628 121.223 0.443 0.000 2.354 172 L HA 0.213 4.553 4.340 0.001 0.000 0.212 172 L C 0.764 177.799 176.870 0.275 0.000 1.091 172 L CA 0.783 55.829 54.840 0.343 0.000 0.828 172 L CB 0.266 42.385 42.059 0.100 0.000 0.973 172 L HN 0.300 nan 8.230 nan 0.000 0.461 173 L N -5.134 116.189 121.223 0.166 0.000 2.540 173 L HA 0.637 4.978 4.340 0.001 0.000 0.256 173 L C -2.914 173.718 176.870 -0.397 0.000 1.001 173 L CA -2.089 52.594 54.840 -0.262 0.000 0.843 173 L CB 1.313 43.361 42.059 -0.020 0.000 1.436 173 L HN -0.331 nan 8.230 nan 0.000 0.410 174 P HA 0.005 nan 4.420 nan 0.000 0.264 174 P C 0.057 177.350 177.300 -0.011 0.000 1.179 174 P CA 0.276 63.228 63.100 -0.247 0.000 0.763 174 P CB 0.493 32.072 31.700 -0.202 0.000 0.806 175 E N 2.278 122.528 120.200 0.084 0.000 2.204 175 E HA -0.206 4.145 4.350 0.001 0.000 0.195 175 E C 1.485 178.122 176.600 0.061 0.000 0.990 175 E CA 1.094 57.540 56.400 0.076 0.000 0.821 175 E CB -0.054 29.694 29.700 0.080 0.000 0.750 175 E HN 0.501 nan 8.360 nan 0.000 0.477 176 K N 0.549 120.977 120.400 0.047 0.000 2.026 176 K HA -0.110 4.211 4.320 0.001 0.000 0.208 176 K C 2.204 178.835 176.600 0.053 0.000 1.048 176 K CA 1.014 57.327 56.287 0.042 0.000 0.929 176 K CB -0.011 32.500 32.500 0.017 0.000 0.713 176 K HN -0.027 nan 8.250 nan 0.000 0.439 177 V N 1.903 121.828 119.914 0.019 0.000 2.343 177 V HA -0.275 3.845 4.120 0.001 0.000 0.247 177 V C 2.223 178.377 176.094 0.100 0.000 1.051 177 V CA 1.688 64.004 62.300 0.027 0.000 1.036 177 V CB -0.527 31.287 31.823 -0.015 0.000 0.654 177 V HN 0.384 nan 8.190 nan 0.000 0.451 178 Q N -0.411 119.454 119.800 0.108 0.000 2.061 178 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 178 Q C 2.376 178.442 176.000 0.109 0.000 0.984 178 Q CA 1.867 57.761 55.803 0.153 0.000 0.846 178 Q CB -0.480 28.356 28.738 0.165 0.000 0.902 178 Q HN 0.545 nan 8.270 nan 0.000 0.421 179 V N 0.407 120.376 119.914 0.092 0.000 2.255 179 V HA -0.307 3.814 4.120 0.001 0.000 0.247 179 V C 2.006 178.128 176.094 0.048 0.000 1.051 179 V CA 2.109 64.446 62.300 0.062 0.000 1.018 179 V CB -0.766 31.091 31.823 0.057 0.000 0.641 179 V HN 0.371 nan 8.190 nan 0.000 0.445 180 Y N 0.235 120.512 120.300 -0.038 0.000 2.193 180 Y HA -0.262 4.288 4.550 0.001 0.000 0.285 180 Y C 2.287 178.124 175.900 -0.104 0.000 1.166 180 Y CA 1.855 59.916 58.100 -0.064 0.000 1.181 180 Y CB -0.131 38.292 38.460 -0.063 0.000 0.976 180 Y HN 0.179 nan 8.280 nan 0.000 0.520 181 I N -0.276 120.336 120.570 0.071 0.000 2.252 181 I HA -0.240 3.931 4.170 0.001 0.000 0.245 181 I C 2.165 178.173 176.117 -0.183 0.000 1.102 181 I CA 1.250 62.479 61.300 -0.119 0.000 1.385 181 I CB -0.327 37.513 38.000 -0.267 0.000 1.064 181 I HN 0.240 nan 8.210 nan 0.000 0.414 182 E N 0.473 120.616 120.200 -0.095 0.000 2.107 182 E HA -0.191 4.160 4.350 0.001 0.000 0.191 182 E C 2.170 178.705 176.600 -0.108 0.000 0.982 182 E CA 0.780 57.142 56.400 -0.064 0.000 0.809 182 E CB -0.212 29.492 29.700 0.006 0.000 0.756 182 E HN 0.227 nan 8.360 nan 0.000 0.459 183 R N 1.406 121.819 120.500 -0.144 0.000 2.091 183 R HA -0.077 4.264 4.340 0.001 0.000 0.238 183 R C 1.045 177.203 176.300 -0.237 0.000 1.136 183 R CA 1.537 57.529 56.100 -0.180 0.000 0.959 183 R CB -0.270 29.902 30.300 -0.214 0.000 0.856 183 R HN 0.052 nan 8.270 nan 0.000 0.437 184 N N -0.914 117.584 118.700 -0.336 0.000 2.268 184 N HA 0.186 4.927 4.740 0.001 0.000 0.204 184 N C -0.003 175.367 175.510 -0.234 0.000 1.124 184 N CA 0.671 53.528 53.050 -0.321 0.000 0.838 184 N CB 1.119 39.326 38.487 -0.467 0.000 0.994 184 N HN 0.353 nan 8.380 nan 0.000 0.489 185 G N 0.948 109.632 108.800 -0.194 0.000 2.341 185 G HA2 -0.303 3.658 3.960 0.001 0.000 0.292 185 G HA3 -0.303 3.658 3.960 0.001 0.000 0.292 185 G C 0.047 174.828 174.900 -0.199 0.000 1.021 185 G CA 0.186 45.194 45.100 -0.152 0.000 0.905 185 G HN 0.285 nan 8.290 nan 0.000 0.508 186 L N -1.588 119.441 121.223 -0.324 0.000 2.476 186 L HA 0.257 4.598 4.340 0.001 0.000 0.264 186 L C 1.677 178.276 176.870 -0.452 0.000 1.224 186 L CA -0.570 53.940 54.840 -0.551 0.000 0.821 186 L CB 0.074 41.553 42.059 -0.966 0.000 1.101 186 L HN 0.379 nan 8.230 nan 0.000 0.488 187 Y N -1.522 118.749 120.300 -0.049 0.000 3.414 187 Y HA -0.282 4.269 4.550 0.002 0.000 0.214 187 Y C 0.606 176.525 175.900 0.032 0.000 1.153 187 Y CA 0.755 58.856 58.100 0.001 0.000 1.363 187 Y CB -2.303 36.170 38.460 0.021 0.000 1.370 187 Y HN 0.561 nan 8.280 nan 0.000 0.605 188 E N 0.000 120.244 120.200 0.073 0.000 2.725 188 E HA 0.000 4.351 4.350 0.001 0.000 0.291 188 E CA 0.000 56.441 56.400 0.068 0.000 0.976 188 E CB 0.000 29.709 29.700 0.015 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440