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 2qze_1_B DATA FIRST_RESID 13 DATA SEQUENCE TIFSENEYNE IVEMLRDYSN GDNLEFEVSF KNINYPNFMR ITEHYINITP DATA SEQUENCE ENKIESNNYL DISLIFPDKN VYRVSLFNQE QIGEFITKFS KASSNDISRY DATA SEQUENCE IVSLDPSDDI EIVYKNRGSG KLIGIDNWAI TIKSTEEIPL VAGXXXISKP DATA SEQUENCE KITGSERIMY RYKTRYSFTI NKNSRIDITD VKSSPIIWKL MTVPSNYELE DATA SEQUENCE LELINKIDIN TLESELLNVF MIIQD 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.493 174.700 -0.345 0.000 1.109 13 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 13 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 14 I N 1.221 121.347 120.570 -0.740 0.000 3.081 14 I HA 0.336 4.504 4.170 -0.002 0.000 0.274 14 I C -0.030 175.408 176.117 -1.131 0.000 1.178 14 I CA -0.016 60.397 61.300 -1.479 0.000 1.460 14 I CB 0.093 37.072 38.000 -1.700 0.000 1.137 14 I HN 0.420 nan 8.210 nan 0.000 0.443 15 F N 1.522 121.348 119.950 -0.207 0.000 2.425 15 F HA 0.415 4.941 4.527 -0.002 0.000 0.331 15 F C 0.943 176.769 175.800 0.044 0.000 1.085 15 F CA -1.573 56.407 58.000 -0.034 0.000 1.028 15 F CB 0.823 39.863 39.000 0.067 0.000 1.177 15 F HN -0.150 nan 8.300 nan 0.000 0.487 16 S N -0.109 115.755 115.700 0.274 0.000 2.669 16 S HA 0.214 4.682 4.470 -0.002 0.000 0.270 16 S C 1.086 175.790 174.600 0.174 0.000 1.225 16 S CA -0.606 57.701 58.200 0.179 0.000 0.991 16 S CB 1.189 64.482 63.200 0.155 0.000 0.987 16 S HN 0.800 nan 8.310 nan 0.000 0.552 17 E N 1.423 121.683 120.200 0.100 0.000 2.147 17 E HA -0.302 4.047 4.350 -0.002 0.000 0.199 17 E C 1.620 178.286 176.600 0.110 0.000 1.005 17 E CA 1.907 58.350 56.400 0.072 0.000 0.810 17 E CB -0.267 29.452 29.700 0.032 0.000 0.736 17 E HN 0.795 nan 8.360 nan 0.000 0.460 18 N N -0.045 118.716 118.700 0.102 0.000 2.395 18 N HA -0.123 4.616 4.740 -0.002 0.000 0.175 18 N C 1.284 176.846 175.510 0.086 0.000 1.029 18 N CA 0.896 53.997 53.050 0.086 0.000 0.897 18 N CB -0.254 38.271 38.487 0.063 0.000 0.991 18 N HN 0.261 nan 8.380 nan 0.000 0.441 19 E N -0.463 119.805 120.200 0.113 0.000 2.158 19 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 19 E C 1.370 177.966 176.600 -0.007 0.000 0.982 19 E CA 0.401 56.837 56.400 0.061 0.000 0.823 19 E CB -0.194 29.588 29.700 0.137 0.000 0.766 19 E HN 0.353 nan 8.360 nan 0.000 0.468 20 Y N 2.041 122.336 120.300 -0.008 0.000 2.163 20 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 20 Y C 1.568 177.435 175.900 -0.054 0.000 1.136 20 Y CA 1.935 60.022 58.100 -0.022 0.000 1.147 20 Y CB -0.074 38.434 38.460 0.081 0.000 0.987 20 Y HN -0.009 nan 8.280 nan 0.000 0.509 21 N N -0.386 118.424 118.700 0.182 0.000 2.381 21 N HA -0.133 4.606 4.740 -0.002 0.000 0.182 21 N C 1.517 177.026 175.510 -0.001 0.000 1.025 21 N CA 1.010 54.117 53.050 0.094 0.000 0.888 21 N CB -0.045 38.509 38.487 0.111 0.000 0.965 21 N HN 0.516 nan 8.380 nan 0.000 0.438 22 E N 0.723 120.905 120.200 -0.029 0.000 2.051 22 E HA -0.022 4.326 4.350 -0.002 0.000 0.189 22 E C 1.796 178.344 176.600 -0.087 0.000 0.979 22 E CA 0.665 57.036 56.400 -0.049 0.000 0.803 22 E CB 0.107 29.778 29.700 -0.049 0.000 0.761 22 E HN 0.352 nan 8.360 nan 0.000 0.451 23 I N 0.731 121.195 120.570 -0.177 0.000 2.394 23 I HA -0.204 3.964 4.170 -0.002 0.000 0.251 23 I C 2.296 178.309 176.117 -0.174 0.000 1.136 23 I CA 0.495 61.673 61.300 -0.202 0.000 1.425 23 I CB -0.061 37.666 38.000 -0.454 0.000 1.079 23 I HN -0.035 nan 8.210 nan 0.000 0.425 24 V N 0.752 120.522 119.914 -0.239 0.000 2.407 24 V HA -0.276 3.842 4.120 -0.002 0.000 0.248 24 V C 2.502 178.541 176.094 -0.091 0.000 1.055 24 V CA 2.025 64.200 62.300 -0.208 0.000 1.049 24 V CB -0.484 31.211 31.823 -0.213 0.000 0.662 24 V HN 0.402 nan 8.190 nan 0.000 0.455 25 E N -0.466 119.702 120.200 -0.053 0.000 2.208 25 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 25 E C 2.024 178.640 176.600 0.028 0.000 0.988 25 E CA 1.149 57.542 56.400 -0.011 0.000 0.828 25 E CB -0.177 29.519 29.700 -0.006 0.000 0.763 25 E HN 0.548 nan 8.360 nan 0.000 0.478 26 M N -0.763 118.872 119.600 0.059 0.000 2.447 26 M HA 0.082 4.560 4.480 -0.002 0.000 0.264 26 M C 1.418 177.887 176.300 0.282 0.000 1.095 26 M CA 0.508 55.920 55.300 0.186 0.000 1.125 26 M CB 0.284 33.017 32.600 0.222 0.000 1.389 26 M HN 0.113 nan 8.290 nan 0.000 0.459 27 L N -1.098 120.171 121.223 0.077 0.000 2.375 27 L HA -0.001 4.337 4.340 -0.002 0.000 0.215 27 L C 2.603 179.474 176.870 0.001 0.000 1.108 27 L CA 0.322 55.111 54.840 -0.084 0.000 0.830 27 L CB -0.342 41.572 42.059 -0.242 0.000 0.959 27 L HN 0.204 nan 8.230 nan 0.000 0.457 28 R N 0.511 121.016 120.500 0.007 0.000 2.073 28 R HA -0.123 4.215 4.340 -0.002 0.000 0.229 28 R C 1.368 177.679 176.300 0.019 0.000 1.120 28 R CA 1.468 57.569 56.100 0.001 0.000 0.967 28 R CB -0.098 30.199 30.300 -0.006 0.000 0.862 28 R HN 0.290 nan 8.270 nan 0.000 0.436 29 D N -0.761 119.673 120.400 0.057 0.000 2.224 29 D HA -0.153 4.486 4.640 -0.002 0.000 0.205 29 D C 1.461 177.806 176.300 0.075 0.000 0.965 29 D CA 0.795 54.832 54.000 0.061 0.000 0.852 29 D CB -0.256 40.592 40.800 0.080 0.000 0.947 29 D HN 0.234 nan 8.370 nan 0.000 0.494 30 Y N 1.037 121.356 120.300 0.032 0.000 2.314 30 Y HA -0.087 4.462 4.550 -0.002 0.000 0.293 30 Y C 2.125 178.017 175.900 -0.014 0.000 1.129 30 Y CA 1.016 59.136 58.100 0.032 0.000 1.201 30 Y CB 0.000 38.478 38.460 0.029 0.000 0.999 30 Y HN -0.156 nan 8.280 nan 0.000 0.541 31 S N 0.345 115.952 115.700 -0.154 0.000 2.387 31 S HA -0.105 4.364 4.470 -0.002 0.000 0.226 31 S C 1.327 175.828 174.600 -0.166 0.000 1.026 31 S CA 1.202 59.292 58.200 -0.184 0.000 0.972 31 S CB -0.186 62.968 63.200 -0.076 0.000 0.814 31 S HN 0.514 nan 8.310 nan 0.000 0.477 32 N N 1.125 119.758 118.700 -0.111 0.000 2.336 32 N HA 0.164 4.902 4.740 -0.002 0.000 0.189 32 N C 0.381 175.838 175.510 -0.088 0.000 1.113 32 N CA 0.096 53.096 53.050 -0.083 0.000 0.858 32 N CB 0.224 38.683 38.487 -0.047 0.000 0.970 32 N HN 0.308 nan 8.380 nan 0.000 0.471 33 G N -0.362 108.363 108.800 -0.125 0.000 2.343 33 G HA2 0.172 4.130 3.960 -0.002 0.000 0.319 33 G HA3 0.172 4.130 3.960 -0.002 0.000 0.319 33 G C 0.176 174.998 174.900 -0.129 0.000 1.126 33 G CA -0.384 44.656 45.100 -0.101 0.000 0.889 33 G HN -0.121 nan 8.290 nan 0.000 0.457 34 D N 1.509 121.860 120.400 -0.081 0.000 2.123 34 D HA -0.077 4.561 4.640 -0.002 0.000 0.200 34 D C 1.647 177.916 176.300 -0.051 0.000 0.976 34 D CA 1.173 55.131 54.000 -0.070 0.000 0.831 34 D CB 0.416 41.188 40.800 -0.047 0.000 0.974 34 D HN 0.542 nan 8.370 nan 0.000 0.469 35 N N -0.943 117.740 118.700 -0.027 0.000 2.171 35 N HA 0.120 4.859 4.740 -0.002 0.000 0.212 35 N C -0.316 175.219 175.510 0.042 0.000 1.184 35 N CA -0.300 52.754 53.050 0.006 0.000 0.888 35 N CB 1.195 39.687 38.487 0.009 0.000 1.038 35 N HN -0.055 nan 8.380 nan 0.000 0.517 36 L N 1.825 123.073 121.223 0.041 0.000 2.410 36 L HA 0.114 4.453 4.340 -0.002 0.000 0.273 36 L C -0.003 177.034 176.870 0.279 0.000 1.152 36 L CA 0.579 55.492 54.840 0.122 0.000 0.855 36 L CB 0.429 42.557 42.059 0.115 0.000 1.129 36 L HN 0.034 nan 8.230 nan 0.000 0.463 37 E N 3.491 123.859 120.200 0.280 0.000 2.249 37 E HA 0.389 4.738 4.350 -0.002 0.000 0.263 37 E C -1.456 175.286 176.600 0.237 0.000 0.950 37 E CA -0.492 56.099 56.400 0.318 0.000 0.827 37 E CB 2.149 31.945 29.700 0.160 0.000 1.220 37 E HN 0.374 nan 8.360 nan 0.000 0.411 38 F N 0.705 120.561 119.950 -0.157 0.000 2.547 38 F HA 0.316 4.841 4.527 -0.003 0.000 0.316 38 F C -0.353 175.329 175.800 -0.197 0.000 1.121 38 F CA -0.382 57.451 58.000 -0.279 0.000 0.911 38 F CB 1.590 40.198 39.000 -0.654 0.000 1.179 38 F HN 0.296 nan 8.300 nan 0.000 0.443 39 E N 4.093 124.130 120.200 -0.272 0.000 2.366 39 E HA 0.615 4.963 4.350 -0.002 0.000 0.278 39 E C -2.076 174.403 176.600 -0.202 0.000 0.923 39 E CA -0.756 55.572 56.400 -0.120 0.000 0.761 39 E CB 2.648 32.298 29.700 -0.084 0.000 1.231 39 E HN 0.419 nan 8.360 nan 0.000 0.443 40 V N 2.496 122.368 119.914 -0.070 0.000 2.419 40 V HA 0.268 4.387 4.120 -0.002 0.000 0.287 40 V C -0.215 175.800 176.094 -0.131 0.000 1.017 40 V CA -0.634 61.575 62.300 -0.152 0.000 0.844 40 V CB 1.428 33.155 31.823 -0.160 0.000 1.011 40 V HN 0.569 nan 8.190 nan 0.000 0.429 41 S N 4.224 119.848 115.700 -0.127 0.000 2.537 41 S HA 0.757 5.226 4.470 -0.002 0.000 0.275 41 S C -0.621 173.937 174.600 -0.071 0.000 1.272 41 S CA -0.233 57.970 58.200 0.006 0.000 1.050 41 S CB 0.334 63.547 63.200 0.022 0.000 0.961 41 S HN 0.382 nan 8.310 nan 0.000 0.496 42 F N 2.451 122.459 119.950 0.096 0.000 2.497 42 F HA 0.471 4.996 4.527 -0.003 0.000 0.331 42 F C 0.697 176.580 175.800 0.137 0.000 1.060 42 F CA -0.995 57.091 58.000 0.144 0.000 0.989 42 F CB 0.754 39.843 39.000 0.147 0.000 1.245 42 F HN 0.389 nan 8.300 nan 0.000 0.486 43 K N 1.673 122.284 120.400 0.351 0.000 2.485 43 K HA -0.028 4.291 4.320 -0.002 0.000 0.277 43 K C -0.256 176.480 176.600 0.227 0.000 0.990 43 K CA -0.333 56.095 56.287 0.235 0.000 0.994 43 K CB 0.226 32.853 32.500 0.212 0.000 0.906 43 K HN 0.544 nan 8.250 nan 0.000 0.488 44 N N 4.860 123.663 118.700 0.172 0.000 2.429 44 N HA 0.003 4.741 4.740 -0.002 0.000 0.271 44 N C 0.097 175.721 175.510 0.189 0.000 1.272 44 N CA 0.234 53.386 53.050 0.170 0.000 0.921 44 N CB 0.039 38.595 38.487 0.114 0.000 1.128 44 N HN 0.455 nan 8.380 nan 0.000 0.481 45 I N -0.259 120.450 120.570 0.231 0.000 2.581 45 I HA 0.258 4.426 4.170 -0.002 0.000 0.288 45 I C 0.771 177.064 176.117 0.294 0.000 1.047 45 I CA -1.045 60.386 61.300 0.219 0.000 1.374 45 I CB 0.757 38.871 38.000 0.189 0.000 1.423 45 I HN 0.315 nan 8.210 nan 0.000 0.549 46 N N 3.892 122.721 118.700 0.216 0.000 2.418 46 N HA 0.008 4.747 4.740 -0.002 0.000 0.283 46 N C 0.573 176.118 175.510 0.059 0.000 1.267 46 N CA -0.345 52.858 53.050 0.256 0.000 0.975 46 N CB 0.218 38.818 38.487 0.187 0.000 1.167 46 N HN 0.864 nan 8.380 nan 0.000 0.581 47 Y N 0.624 120.883 120.300 -0.069 0.000 2.128 47 Y HA -0.035 4.513 4.550 -0.002 0.000 0.284 47 Y C -0.830 175.025 175.900 -0.076 0.000 1.154 47 Y CA 2.099 60.050 58.100 -0.248 0.000 1.149 47 Y CB -1.340 37.060 38.460 -0.099 0.000 0.976 47 Y HN 0.454 nan 8.280 nan 0.000 0.505 48 P HA -0.160 nan 4.420 nan 0.000 0.216 48 P C 0.637 177.851 177.300 -0.143 0.000 1.150 48 P CA 2.440 65.501 63.100 -0.064 0.000 0.837 48 P CB -0.088 31.629 31.700 0.028 0.000 0.786 49 N N -2.118 116.526 118.700 -0.095 0.000 2.354 49 N HA -0.085 4.653 4.740 -0.002 0.000 0.179 49 N C 1.443 176.879 175.510 -0.122 0.000 1.021 49 N CA 0.176 53.178 53.050 -0.080 0.000 0.887 49 N CB -0.402 38.082 38.487 -0.005 0.000 0.974 49 N HN 0.073 nan 8.380 nan 0.000 0.437 50 F N 1.369 121.093 119.950 -0.377 0.000 2.206 50 F HA 0.014 4.539 4.527 -0.003 0.000 0.298 50 F C 2.206 177.726 175.800 -0.467 0.000 1.090 50 F CA 0.731 58.466 58.000 -0.441 0.000 1.323 50 F CB -0.067 38.451 39.000 -0.803 0.000 1.028 50 F HN -0.088 nan 8.300 nan 0.000 0.492 51 M N 1.618 120.836 119.600 -0.637 0.000 2.091 51 M HA -0.121 4.357 4.480 -0.002 0.000 0.259 51 M C 2.395 178.459 176.300 -0.394 0.000 1.076 51 M CA 2.464 57.413 55.300 -0.585 0.000 1.111 51 M CB -0.641 31.676 32.600 -0.471 0.000 1.291 51 M HN 0.190 nan 8.290 nan 0.000 0.417 52 R N 0.014 120.352 120.500 -0.270 0.000 2.096 52 R HA -0.009 4.330 4.340 -0.002 0.000 0.235 52 R C 1.840 178.026 176.300 -0.189 0.000 1.127 52 R CA 2.237 58.223 56.100 -0.189 0.000 0.968 52 R CB -1.536 28.687 30.300 -0.128 0.000 0.861 52 R HN 0.539 nan 8.270 nan 0.000 0.440 53 I N 0.932 121.374 120.570 -0.212 0.000 2.546 53 I HA -0.136 4.032 4.170 -0.002 0.000 0.255 53 I C 1.344 177.380 176.117 -0.134 0.000 1.163 53 I CA 1.419 62.614 61.300 -0.175 0.000 1.457 53 I CB -0.269 37.668 38.000 -0.105 0.000 1.092 53 I HN 0.304 nan 8.210 nan 0.000 0.434 54 T N -0.283 114.100 114.554 -0.285 0.000 2.937 54 T HA -0.040 4.308 4.350 -0.002 0.000 0.260 54 T C 1.767 176.318 174.700 -0.247 0.000 1.051 54 T CA 0.679 62.598 62.100 -0.302 0.000 1.141 54 T CB -0.048 68.449 68.868 -0.619 0.000 0.879 54 T HN 0.244 nan 8.240 nan 0.000 0.459 55 E N 1.081 121.136 120.200 -0.242 0.000 2.077 55 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 55 E C 2.026 178.527 176.600 -0.166 0.000 0.989 55 E CA 0.994 57.288 56.400 -0.176 0.000 0.800 55 E CB -0.472 29.137 29.700 -0.152 0.000 0.746 55 E HN 0.557 nan 8.360 nan 0.000 0.452 56 H N -0.032 118.871 119.070 -0.278 0.000 2.293 56 H HA -0.138 4.416 4.556 -0.003 0.000 0.300 56 H C 1.643 176.715 175.328 -0.427 0.000 1.082 56 H CA 1.374 57.217 56.048 -0.343 0.000 1.308 56 H CB -0.191 29.319 29.762 -0.420 0.000 1.375 56 H HN 0.154 nan 8.280 nan 0.000 0.495 57 Y N 0.371 120.489 120.300 -0.304 0.000 2.497 57 Y HA -0.063 4.486 4.550 -0.002 0.000 0.292 57 Y C 2.695 178.145 175.900 -0.750 0.000 1.137 57 Y CA 0.608 58.281 58.100 -0.712 0.000 1.285 57 Y CB -0.223 37.424 38.460 -1.356 0.000 0.991 57 Y HN 0.199 nan 8.280 nan 0.000 0.556 58 I N -0.629 119.790 120.570 -0.252 0.000 2.500 58 I HA -0.241 3.927 4.170 -0.002 0.000 0.252 58 I C 1.680 177.779 176.117 -0.031 0.000 1.142 58 I CA 0.689 61.998 61.300 0.016 0.000 1.451 58 I CB -0.113 37.911 38.000 0.040 0.000 1.093 58 I HN 0.168 nan 8.210 nan 0.000 0.430 59 N N 1.071 119.683 118.700 -0.146 0.000 2.173 59 N HA -0.072 4.666 4.740 -0.002 0.000 0.184 59 N C 1.871 177.292 175.510 -0.149 0.000 1.025 59 N CA 1.509 54.465 53.050 -0.156 0.000 0.852 59 N CB -0.266 38.081 38.487 -0.233 0.000 0.998 59 N HN 0.456 nan 8.380 nan 0.000 0.427 60 I N -1.457 118.986 120.570 -0.212 0.000 3.251 60 I HA 0.105 4.274 4.170 -0.002 0.000 0.277 60 I C -0.256 175.844 176.117 -0.027 0.000 1.268 60 I CA 0.483 61.695 61.300 -0.147 0.000 1.449 60 I CB -0.203 37.667 38.000 -0.216 0.000 1.083 60 I HN -0.242 nan 8.210 nan 0.000 0.464 61 T N 3.069 117.639 114.554 0.026 0.000 2.824 61 T HA 0.469 4.817 4.350 -0.002 0.000 0.280 61 T C -2.423 172.344 174.700 0.111 0.000 0.995 61 T CA -1.145 61.028 62.100 0.122 0.000 1.009 61 T CB 1.456 70.495 68.868 0.285 0.000 0.955 61 T HN -0.049 nan 8.240 nan 0.000 0.452 62 P HA 0.207 nan 4.420 nan 0.000 0.271 62 P C 0.707 178.057 177.300 0.084 0.000 1.218 62 P CA -0.254 62.886 63.100 0.067 0.000 0.780 62 P CB 0.695 32.425 31.700 0.050 0.000 0.901 63 E N 1.987 122.227 120.200 0.066 0.000 2.267 63 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 63 E C 1.393 178.021 176.600 0.046 0.000 0.998 63 E CA 1.012 57.451 56.400 0.065 0.000 0.830 63 E CB -0.064 29.665 29.700 0.049 0.000 0.751 63 E HN 0.447 nan 8.360 nan 0.000 0.491 64 N N 0.056 118.778 118.700 0.036 0.000 2.463 64 N HA -0.105 4.633 4.740 -0.002 0.000 0.181 64 N C 0.968 176.489 175.510 0.019 0.000 1.078 64 N CA 0.571 53.634 53.050 0.020 0.000 0.902 64 N CB 0.143 38.639 38.487 0.015 0.000 0.970 64 N HN 0.036 nan 8.380 nan 0.000 0.451 65 K N 0.186 120.610 120.400 0.041 0.000 2.358 65 K HA 0.342 4.661 4.320 -0.002 0.000 0.197 65 K C -0.051 176.576 176.600 0.046 0.000 1.025 65 K CA -0.067 56.248 56.287 0.047 0.000 1.104 65 K CB 0.680 33.224 32.500 0.074 0.000 0.855 65 K HN 0.176 nan 8.250 nan 0.000 0.531 66 I N 1.425 122.013 120.570 0.030 0.000 2.354 66 I HA 0.159 4.328 4.170 -0.002 0.000 0.292 66 I C -0.539 175.518 176.117 -0.101 0.000 0.989 66 I CA -0.734 60.534 61.300 -0.053 0.000 1.188 66 I CB 1.518 39.548 38.000 0.050 0.000 1.342 66 I HN -0.096 nan 8.210 nan 0.000 0.457 67 E N 4.776 124.862 120.200 -0.189 0.000 2.185 67 E HA 0.346 4.694 4.350 -0.002 0.000 0.261 67 E C -1.158 175.340 176.600 -0.171 0.000 0.879 67 E CA -0.306 56.007 56.400 -0.144 0.000 0.756 67 E CB 1.650 31.272 29.700 -0.131 0.000 1.152 67 E HN 0.443 nan 8.360 nan 0.000 0.416 68 S N 4.660 120.291 115.700 -0.114 0.000 2.449 68 S HA 0.619 5.087 4.470 -0.002 0.000 0.310 68 S C -0.985 173.545 174.600 -0.116 0.000 1.096 68 S CA -0.708 57.395 58.200 -0.161 0.000 1.095 68 S CB 0.218 63.395 63.200 -0.039 0.000 1.007 68 S HN 0.532 nan 8.310 nan 0.000 0.474 69 N N 3.413 122.034 118.700 -0.132 0.000 2.284 69 N HA 0.457 5.196 4.740 -0.002 0.000 0.289 69 N C -1.780 173.762 175.510 0.053 0.000 1.179 69 N CA -0.725 52.358 53.050 0.055 0.000 0.774 69 N CB 1.805 40.433 38.487 0.235 0.000 1.548 69 N HN 0.576 nan 8.380 nan 0.000 0.473 70 N N 1.352 120.125 118.700 0.121 0.000 2.531 70 N HA 0.316 5.055 4.740 -0.002 0.000 0.268 70 N C -1.324 174.178 175.510 -0.013 0.000 1.023 70 N CA -0.275 52.753 53.050 -0.037 0.000 0.896 70 N CB 1.132 39.647 38.487 0.046 0.000 1.233 70 N HN 0.515 nan 8.380 nan 0.000 0.512 71 Y N -0.091 119.878 120.300 -0.552 0.000 2.728 71 Y HA 0.738 5.287 4.550 -0.002 0.000 0.330 71 Y C -1.689 173.882 175.900 -0.548 0.000 1.234 71 Y CA -1.493 56.266 58.100 -0.569 0.000 1.070 71 Y CB 0.861 38.719 38.460 -1.004 0.000 1.300 71 Y HN 0.171 nan 8.280 nan 0.000 0.467 72 L N 2.207 123.304 121.223 -0.210 0.000 2.333 72 L HA 0.588 4.927 4.340 -0.002 0.000 0.280 72 L C -1.517 175.286 176.870 -0.111 0.000 1.004 72 L CA -0.318 54.460 54.840 -0.104 0.000 0.820 72 L CB 1.438 43.548 42.059 0.085 0.000 1.247 72 L HN 0.703 nan 8.230 nan 0.000 0.416 73 D N 5.602 125.930 120.400 -0.120 0.000 2.392 73 D HA 0.403 5.041 4.640 -0.002 0.000 0.228 73 D C -0.562 175.722 176.300 -0.027 0.000 1.074 73 D CA 0.173 54.132 54.000 -0.069 0.000 0.838 73 D CB 1.296 42.045 40.800 -0.084 0.000 1.067 73 D HN 0.402 nan 8.370 nan 0.000 0.511 74 I N 1.896 122.436 120.570 -0.051 0.000 2.307 74 I HA 0.138 4.307 4.170 -0.002 0.000 0.287 74 I C 0.328 176.385 176.117 -0.100 0.000 1.054 74 I CA -0.330 60.945 61.300 -0.043 0.000 1.218 74 I CB 0.886 38.864 38.000 -0.038 0.000 1.398 74 I HN -0.030 nan 8.210 nan 0.000 0.475 75 S N 7.143 122.762 115.700 -0.134 0.000 2.452 75 S HA 0.478 4.946 4.470 -0.002 0.000 0.284 75 S C 0.006 174.526 174.600 -0.134 0.000 1.171 75 S CA -0.520 57.616 58.200 -0.106 0.000 1.064 75 S CB 0.620 63.766 63.200 -0.090 0.000 0.967 75 S HN 0.403 nan 8.310 nan 0.000 0.484 76 L N 5.144 126.324 121.223 -0.072 0.000 2.287 76 L HA 0.444 4.783 4.340 -0.002 0.000 0.280 76 L C -0.574 176.155 176.870 -0.234 0.000 1.055 76 L CA -0.322 54.402 54.840 -0.194 0.000 0.863 76 L CB 0.167 42.115 42.059 -0.186 0.000 1.245 76 L HN 0.542 nan 8.230 nan 0.000 0.432 77 I N 2.848 123.288 120.570 -0.217 0.000 2.337 77 I HA 0.226 4.395 4.170 -0.002 0.000 0.291 77 I C 0.024 176.025 176.117 -0.193 0.000 1.046 77 I CA -0.109 61.138 61.300 -0.090 0.000 1.324 77 I CB 0.323 38.295 38.000 -0.047 0.000 1.409 77 I HN 0.282 nan 8.210 nan 0.000 0.494 78 F N 7.064 127.032 119.950 0.030 0.000 2.370 78 F HA 0.318 4.844 4.527 -0.002 0.000 0.319 78 F C -1.240 174.572 175.800 0.020 0.000 1.129 78 F CA -1.748 56.268 58.000 0.026 0.000 1.109 78 F CB 0.107 39.133 39.000 0.043 0.000 1.262 78 F HN 0.324 nan 8.300 nan 0.000 0.534 79 P HA -0.091 nan 4.420 nan 0.000 0.230 79 P C 0.333 177.697 177.300 0.107 0.000 1.158 79 P CA 1.051 64.218 63.100 0.112 0.000 0.769 79 P CB 0.102 31.854 31.700 0.087 0.000 0.807 80 D N -0.628 119.858 120.400 0.143 0.000 2.363 80 D HA -0.047 4.591 4.640 -0.002 0.000 0.220 80 D C 0.812 177.161 176.300 0.082 0.000 0.994 80 D CA 0.439 54.492 54.000 0.088 0.000 0.890 80 D CB -0.180 40.654 40.800 0.056 0.000 0.906 80 D HN 0.139 nan 8.370 nan 0.000 0.530 81 K N -0.269 120.197 120.400 0.111 0.000 3.341 81 K HA -0.130 4.188 4.320 -0.002 0.000 0.305 81 K C -0.610 176.055 176.600 0.109 0.000 1.270 81 K CA 0.244 56.586 56.287 0.091 0.000 0.897 81 K CB -0.729 31.803 32.500 0.053 0.000 1.264 81 K HN 0.134 nan 8.250 nan 0.000 0.468 82 N N 0.260 119.056 118.700 0.160 0.000 2.508 82 N HA 0.371 5.109 4.740 -0.002 0.000 0.285 82 N C -0.196 175.527 175.510 0.356 0.000 1.144 82 N CA -0.343 52.823 53.050 0.193 0.000 0.978 82 N CB 1.638 40.194 38.487 0.114 0.000 1.180 82 N HN -0.053 nan 8.380 nan 0.000 0.484 83 V N 0.975 121.083 119.914 0.323 0.000 3.019 83 V HA 0.410 4.529 4.120 -0.002 0.000 0.317 83 V C -1.191 175.157 176.094 0.423 0.000 1.094 83 V CA -0.810 61.695 62.300 0.343 0.000 1.000 83 V CB 1.908 33.826 31.823 0.159 0.000 1.060 83 V HN 0.654 nan 8.190 nan 0.000 0.443 84 Y N 2.764 123.179 120.300 0.191 0.000 2.373 84 Y HA 0.583 5.131 4.550 -0.003 0.000 0.327 84 Y C -0.247 175.627 175.900 -0.043 0.000 1.036 84 Y CA -0.518 57.581 58.100 -0.001 0.000 1.265 84 Y CB 0.877 39.352 38.460 0.026 0.000 1.108 84 Y HN 0.594 nan 8.280 nan 0.000 0.471 85 R N 5.126 125.467 120.500 -0.266 0.000 2.338 85 R HA 0.716 5.055 4.340 -0.002 0.000 0.317 85 R C -1.797 174.292 176.300 -0.352 0.000 0.968 85 R CA -0.671 55.292 56.100 -0.228 0.000 0.849 85 R CB 1.449 31.686 30.300 -0.105 0.000 1.128 85 R HN 0.507 nan 8.270 nan 0.000 0.448 86 V N 3.259 123.008 119.914 -0.275 0.000 2.384 86 V HA 0.291 4.409 4.120 -0.002 0.000 0.287 86 V C -0.475 175.522 176.094 -0.161 0.000 1.020 86 V CA -0.522 61.628 62.300 -0.251 0.000 0.850 86 V CB 1.903 33.584 31.823 -0.237 0.000 0.987 86 V HN 0.784 nan 8.190 nan 0.000 0.436 87 S N 6.393 122.019 115.700 -0.123 0.000 2.429 87 S HA 0.611 5.080 4.470 -0.002 0.000 0.302 87 S C -0.375 174.125 174.600 -0.166 0.000 1.115 87 S CA -0.476 57.636 58.200 -0.148 0.000 1.095 87 S CB 0.724 63.803 63.200 -0.202 0.000 0.987 87 S HN 0.521 nan 8.310 nan 0.000 0.474 88 L N 4.123 125.232 121.223 -0.189 0.000 2.264 88 L HA 0.422 4.760 4.340 -0.002 0.000 0.287 88 L C -0.040 176.760 176.870 -0.117 0.000 1.039 88 L CA -0.335 54.451 54.840 -0.090 0.000 0.829 88 L CB 0.121 42.138 42.059 -0.070 0.000 1.211 88 L HN 0.666 nan 8.230 nan 0.000 0.427 89 F N 0.203 120.158 119.950 0.008 0.000 2.664 89 F HA 0.029 4.555 4.527 -0.002 0.000 0.296 89 F C 1.568 177.391 175.800 0.038 0.000 1.125 89 F CA 0.085 58.090 58.000 0.008 0.000 1.444 89 F CB 0.114 39.061 39.000 -0.087 0.000 1.114 89 F HN 0.540 nan 8.300 nan 0.000 0.576 90 N N 1.521 120.337 118.700 0.194 0.000 2.401 90 N HA -0.055 4.683 4.740 -0.002 0.000 0.255 90 N C 1.183 176.775 175.510 0.137 0.000 1.110 90 N CA -0.091 53.045 53.050 0.143 0.000 0.949 90 N CB 0.659 39.215 38.487 0.114 0.000 1.110 90 N HN 0.313 nan 8.380 nan 0.000 0.490 91 Q N 2.273 122.155 119.800 0.137 0.000 2.197 91 Q HA -0.244 4.095 4.340 -0.002 0.000 0.207 91 Q C 1.392 177.464 176.000 0.120 0.000 0.984 91 Q CA 1.578 57.465 55.803 0.140 0.000 0.869 91 Q CB 0.166 28.981 28.738 0.128 0.000 0.906 91 Q HN 0.766 nan 8.270 nan 0.000 0.426 92 E N -0.106 120.158 120.200 0.106 0.000 2.072 92 E HA -0.209 4.140 4.350 -0.002 0.000 0.190 92 E C 1.895 178.565 176.600 0.117 0.000 0.982 92 E CA 0.735 57.193 56.400 0.097 0.000 0.803 92 E CB 0.037 29.787 29.700 0.083 0.000 0.755 92 E HN 0.364 nan 8.360 nan 0.000 0.453 93 Q N 0.170 120.048 119.800 0.130 0.000 2.230 93 Q HA -0.095 4.243 4.340 -0.002 0.000 0.202 93 Q C 2.158 178.272 176.000 0.190 0.000 0.963 93 Q CA 0.817 56.716 55.803 0.160 0.000 0.866 93 Q CB 0.099 28.921 28.738 0.141 0.000 0.931 93 Q HN 0.380 nan 8.270 nan 0.000 0.452 94 I N -0.564 120.105 120.570 0.166 0.000 2.163 94 I HA -0.175 3.993 4.170 -0.002 0.000 0.240 94 I C 2.203 178.441 176.117 0.202 0.000 1.081 94 I CA 1.221 62.634 61.300 0.189 0.000 1.353 94 I CB -0.457 37.660 38.000 0.196 0.000 1.054 94 I HN 0.266 nan 8.210 nan 0.000 0.407 95 G N -0.187 108.695 108.800 0.137 0.000 2.509 95 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 95 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 95 G C 1.484 176.444 174.900 0.100 0.000 1.124 95 G CA 0.589 45.743 45.100 0.091 0.000 0.776 95 G HN 0.307 nan 8.290 nan 0.000 0.547 96 E N 0.136 120.424 120.200 0.147 0.000 2.051 96 E HA -0.020 4.328 4.350 -0.002 0.000 0.189 96 E C 1.899 178.610 176.600 0.184 0.000 0.979 96 E CA 0.359 56.844 56.400 0.141 0.000 0.803 96 E CB -0.487 29.315 29.700 0.170 0.000 0.761 96 E HN 0.269 nan 8.360 nan 0.000 0.451 97 F N 0.691 120.707 119.950 0.109 0.000 2.134 97 F HA -0.084 4.441 4.527 -0.002 0.000 0.299 97 F C 1.940 177.819 175.800 0.131 0.000 1.097 97 F CA 1.439 59.528 58.000 0.148 0.000 1.264 97 F CB -0.207 38.853 39.000 0.101 0.000 1.001 97 F HN 0.063 nan 8.300 nan 0.000 0.479 98 I N -0.569 120.062 120.570 0.102 0.000 2.226 98 I HA -0.312 3.856 4.170 -0.002 0.000 0.245 98 I C 2.175 178.245 176.117 -0.078 0.000 1.100 98 I CA 1.743 63.020 61.300 -0.038 0.000 1.374 98 I CB -0.615 37.401 38.000 0.027 0.000 1.057 98 I HN 0.189 nan 8.210 nan 0.000 0.413 99 T N 0.081 114.604 114.554 -0.051 0.000 2.668 99 T HA -0.201 4.148 4.350 -0.002 0.000 0.258 99 T C 1.946 176.543 174.700 -0.171 0.000 1.051 99 T CA 1.114 63.161 62.100 -0.087 0.000 1.155 99 T CB -0.207 68.625 68.868 -0.059 0.000 0.864 99 T HN 0.205 nan 8.240 nan 0.000 0.413 100 K N 0.094 120.368 120.400 -0.210 0.000 2.103 100 K HA -0.042 4.276 4.320 -0.002 0.000 0.207 100 K C 0.693 176.887 176.600 -0.678 0.000 1.048 100 K CA 1.267 57.298 56.287 -0.425 0.000 0.930 100 K CB -0.145 32.075 32.500 -0.466 0.000 0.716 100 K HN 0.326 nan 8.250 nan 0.000 0.444 101 F N 0.240 119.949 119.950 -0.401 0.000 2.750 101 F HA 0.098 4.624 4.527 -0.002 0.000 0.297 101 F C 1.691 177.271 175.800 -0.366 0.000 1.138 101 F CA -0.409 57.311 58.000 -0.467 0.000 1.346 101 F CB 0.462 38.975 39.000 -0.810 0.000 0.965 101 F HN 0.019 nan 8.300 nan 0.000 0.514 102 S N 0.413 116.014 115.700 -0.165 0.000 2.349 102 S HA -0.156 4.312 4.470 -0.002 0.000 0.216 102 S C 1.221 175.731 174.600 -0.150 0.000 1.033 102 S CA 0.869 59.023 58.200 -0.077 0.000 1.021 102 S CB -0.336 62.775 63.200 -0.148 0.000 0.968 102 S HN 0.332 nan 8.310 nan 0.000 0.426 103 K N 2.175 122.382 120.400 -0.322 0.000 3.127 103 K HA 0.599 4.918 4.320 -0.002 0.000 0.236 103 K C -0.445 176.054 176.600 -0.169 0.000 1.271 103 K CA -0.218 55.862 56.287 -0.345 0.000 1.224 103 K CB 0.637 32.860 32.500 -0.462 0.000 1.482 103 K HN 0.473 nan 8.250 nan 0.000 0.435 104 A N 0.772 123.550 122.820 -0.070 0.000 2.299 104 A HA 0.543 4.862 4.320 -0.002 0.000 0.332 104 A C 0.179 177.806 177.584 0.071 0.000 1.131 104 A CA -0.662 51.372 52.037 -0.005 0.000 0.844 104 A CB 0.850 19.888 19.000 0.063 0.000 1.251 104 A HN 0.352 nan 8.150 nan 0.000 0.486 105 S N -0.009 115.740 115.700 0.082 0.000 2.603 105 S HA 0.258 4.726 4.470 -0.002 0.000 0.268 105 S C 1.089 175.763 174.600 0.123 0.000 1.317 105 S CA 0.294 58.548 58.200 0.090 0.000 1.012 105 S CB 1.275 64.514 63.200 0.065 0.000 0.926 105 S HN 0.985 nan 8.310 nan 0.000 0.539 106 S N 0.615 116.377 115.700 0.104 0.000 2.419 106 S HA -0.155 4.313 4.470 -0.002 0.000 0.233 106 S C 1.759 176.408 174.600 0.082 0.000 1.016 106 S CA 1.350 59.609 58.200 0.097 0.000 0.974 106 S CB -0.852 62.386 63.200 0.063 0.000 0.786 106 S HN 0.806 nan 8.310 nan 0.000 0.492 107 N N 0.198 118.945 118.700 0.079 0.000 2.207 107 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 107 N C 0.902 176.477 175.510 0.108 0.000 1.020 107 N CA 1.225 54.319 53.050 0.074 0.000 0.858 107 N CB -0.131 38.393 38.487 0.061 0.000 0.991 107 N HN 0.327 nan 8.380 nan 0.000 0.427 108 D N 0.799 121.285 120.400 0.143 0.000 2.224 108 D HA 0.008 4.647 4.640 -0.002 0.000 0.205 108 D C 1.976 178.431 176.300 0.259 0.000 0.965 108 D CA 0.358 54.491 54.000 0.223 0.000 0.852 108 D CB 0.129 41.076 40.800 0.246 0.000 0.947 108 D HN 0.392 nan 8.370 nan 0.000 0.494 109 I N 0.819 121.497 120.570 0.179 0.000 2.333 109 I HA -0.203 3.965 4.170 -0.002 0.000 0.246 109 I C 2.389 178.583 176.117 0.129 0.000 1.106 109 I CA 0.871 62.216 61.300 0.076 0.000 1.411 109 I CB -0.117 37.986 38.000 0.172 0.000 1.082 109 I HN -0.027 nan 8.210 nan 0.000 0.420 110 S N 0.816 116.583 115.700 0.112 0.000 2.406 110 S HA -0.104 4.365 4.470 -0.002 0.000 0.228 110 S C 2.040 176.688 174.600 0.079 0.000 1.020 110 S CA 0.600 58.843 58.200 0.071 0.000 0.965 110 S CB -0.399 62.808 63.200 0.011 0.000 0.798 110 S HN 0.377 nan 8.310 nan 0.000 0.488 111 R N -0.845 119.721 120.500 0.110 0.000 2.236 111 R HA 0.114 4.453 4.340 -0.002 0.000 0.208 111 R C 1.996 178.386 176.300 0.150 0.000 1.036 111 R CA 0.955 57.123 56.100 0.113 0.000 1.001 111 R CB -0.288 30.085 30.300 0.122 0.000 0.896 111 R HN 0.607 nan 8.270 nan 0.000 0.464 112 Y N 0.809 121.129 120.300 0.032 0.000 2.231 112 Y HA 0.004 4.553 4.550 -0.001 0.000 0.294 112 Y C 1.815 177.722 175.900 0.011 0.000 1.120 112 Y CA 0.942 59.053 58.100 0.018 0.000 1.141 112 Y CB -0.051 38.316 38.460 -0.155 0.000 1.022 112 Y HN -0.165 nan 8.280 nan 0.000 0.523 113 I N 0.091 120.687 120.570 0.043 0.000 2.335 113 I HA -0.277 3.891 4.170 -0.002 0.000 0.251 113 I C 2.338 178.464 176.117 0.016 0.000 1.129 113 I CA 1.621 62.912 61.300 -0.015 0.000 1.402 113 I CB -0.387 37.663 38.000 0.084 0.000 1.069 113 I HN 0.311 nan 8.210 nan 0.000 0.424 114 V N -2.284 117.638 119.914 0.015 0.000 2.591 114 V HA -0.072 4.046 4.120 -0.002 0.000 0.249 114 V C 2.107 178.187 176.094 -0.024 0.000 1.053 114 V CA 1.352 63.653 62.300 0.001 0.000 1.068 114 V CB -0.993 30.792 31.823 -0.064 0.000 0.689 114 V HN 0.504 nan 8.190 nan 0.000 0.462 115 S N 0.110 115.767 115.700 -0.072 0.000 2.786 115 S HA 0.291 4.760 4.470 -0.002 0.000 0.223 115 S C 0.350 174.855 174.600 -0.158 0.000 0.956 115 S CA -0.119 58.028 58.200 -0.088 0.000 0.961 115 S CB -1.191 61.975 63.200 -0.056 0.000 0.784 115 S HN 0.584 nan 8.310 nan 0.000 0.519 116 L N 2.099 123.226 121.223 -0.160 0.000 2.287 116 L HA 0.502 4.840 4.340 -0.002 0.000 0.287 116 L C -0.680 176.150 176.870 -0.066 0.000 1.022 116 L CA -0.662 54.080 54.840 -0.165 0.000 0.814 116 L CB 1.221 43.148 42.059 -0.219 0.000 1.217 116 L HN 0.161 nan 8.230 nan 0.000 0.420 117 D N 5.073 125.443 120.400 -0.051 0.000 2.198 117 D HA 0.289 4.927 4.640 -0.002 0.000 0.245 117 D C -2.170 174.116 176.300 -0.024 0.000 1.079 117 D CA -1.092 52.896 54.000 -0.021 0.000 0.854 117 D CB 1.613 42.407 40.800 -0.012 0.000 1.148 117 D HN 0.255 nan 8.370 nan 0.000 0.456 118 P HA 0.022 nan 4.420 nan 0.000 0.267 118 P C -0.459 176.830 177.300 -0.019 0.000 1.205 118 P CA -0.055 63.031 63.100 -0.023 0.000 0.765 118 P CB 0.998 32.684 31.700 -0.023 0.000 0.828 119 S N 1.376 117.064 115.700 -0.020 0.000 2.998 119 S HA 0.321 4.790 4.470 -0.002 0.000 0.321 119 S C 0.591 175.168 174.600 -0.038 0.000 1.171 119 S CA -0.576 57.611 58.200 -0.022 0.000 0.882 119 S CB 0.536 63.730 63.200 -0.009 0.000 1.301 119 S HN 0.268 nan 8.310 nan 0.000 0.629 120 D N 0.736 121.109 120.400 -0.045 0.000 2.269 120 D HA 0.071 4.710 4.640 -0.002 0.000 0.208 120 D C 0.337 176.583 176.300 -0.090 0.000 0.963 120 D CA 0.954 54.902 54.000 -0.087 0.000 0.864 120 D CB -0.174 40.578 40.800 -0.079 0.000 0.936 120 D HN 0.445 nan 8.370 nan 0.000 0.505 121 D N -0.300 120.097 120.400 -0.004 0.000 2.389 121 D HA 0.162 4.800 4.640 -0.002 0.000 0.206 121 D C 0.363 176.761 176.300 0.164 0.000 1.055 121 D CA 0.073 54.126 54.000 0.089 0.000 0.856 121 D CB 1.436 42.287 40.800 0.084 0.000 0.957 121 D HN 0.215 nan 8.370 nan 0.000 0.509 122 I N 1.393 122.013 120.570 0.083 0.000 2.448 122 I HA 0.186 4.355 4.170 -0.002 0.000 0.281 122 I C -0.243 175.894 176.117 0.032 0.000 1.027 122 I CA -0.433 60.902 61.300 0.058 0.000 1.111 122 I CB 1.981 39.977 38.000 -0.007 0.000 1.236 122 I HN -0.388 nan 8.210 nan 0.000 0.452 123 E N 6.967 127.213 120.200 0.078 0.000 2.109 123 E HA 0.520 4.868 4.350 -0.002 0.000 0.278 123 E C -0.834 175.725 176.600 -0.068 0.000 0.954 123 E CA -0.468 55.947 56.400 0.024 0.000 0.779 123 E CB 1.721 31.491 29.700 0.117 0.000 1.093 123 E HN 0.473 nan 8.360 nan 0.000 0.401 124 I N 3.537 124.036 120.570 -0.119 0.000 2.377 124 I HA 0.420 4.588 4.170 -0.002 0.000 0.293 124 I C -0.425 175.563 176.117 -0.216 0.000 0.987 124 I CA -0.838 60.310 61.300 -0.254 0.000 1.185 124 I CB 1.648 39.486 38.000 -0.271 0.000 1.341 124 I HN 0.214 nan 8.210 nan 0.000 0.455 125 V N 6.856 126.593 119.914 -0.296 0.000 3.049 125 V HA 0.420 4.538 4.120 -0.002 0.000 0.309 125 V C -1.704 174.323 176.094 -0.111 0.000 1.148 125 V CA -0.447 61.778 62.300 -0.126 0.000 0.990 125 V CB 2.679 34.478 31.823 -0.040 0.000 1.039 125 V HN 0.562 nan 8.190 nan 0.000 0.430 126 Y N 4.087 124.392 120.300 0.009 0.000 2.944 126 Y HA 0.433 4.981 4.550 -0.003 0.000 0.335 126 Y C 0.731 176.666 175.900 0.058 0.000 1.075 126 Y CA -0.482 57.673 58.100 0.091 0.000 1.240 126 Y CB 1.007 39.529 38.460 0.104 0.000 1.167 126 Y HN 0.422 nan 8.280 nan 0.000 0.555 127 K N 2.851 123.378 120.400 0.211 0.000 2.294 127 K HA 0.065 4.383 4.320 -0.002 0.000 0.288 127 K C -0.438 176.246 176.600 0.139 0.000 1.072 127 K CA -0.150 56.219 56.287 0.137 0.000 0.960 127 K CB 0.091 32.647 32.500 0.092 0.000 1.043 127 K HN 0.513 nan 8.250 nan 0.000 0.455 128 N N 3.478 122.237 118.700 0.098 0.000 2.895 128 N HA 0.041 4.779 4.740 -0.002 0.000 0.277 128 N C 0.560 176.095 175.510 0.043 0.000 1.185 128 N CA 0.156 53.242 53.050 0.060 0.000 1.106 128 N CB 0.475 38.969 38.487 0.012 0.000 1.422 128 N HN 0.341 nan 8.380 nan 0.000 0.521 129 R N -0.123 120.410 120.500 0.054 0.000 2.235 129 R HA 0.011 4.350 4.340 -0.002 0.000 0.213 129 R C 1.837 178.151 176.300 0.023 0.000 1.059 129 R CA 0.710 56.830 56.100 0.034 0.000 0.997 129 R CB 0.151 30.474 30.300 0.039 0.000 0.884 129 R HN 0.341 nan 8.270 nan 0.000 0.462 130 G N -0.502 108.315 108.800 0.028 0.000 2.464 130 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 130 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 130 G C 1.256 176.160 174.900 0.006 0.000 1.138 130 G CA 0.382 45.493 45.100 0.019 0.000 0.793 130 G HN 0.254 nan 8.290 nan 0.000 0.539 131 S N -0.358 115.343 115.700 0.002 0.000 2.540 131 S HA 0.385 4.853 4.470 -0.002 0.000 0.218 131 S C 1.274 175.872 174.600 -0.003 0.000 0.977 131 S CA 0.356 58.553 58.200 -0.005 0.000 0.918 131 S CB -0.111 63.081 63.200 -0.012 0.000 0.806 131 S HN 0.452 nan 8.310 nan 0.000 0.496 132 G N 1.175 109.974 108.800 -0.002 0.000 2.448 132 G HA2 0.474 4.433 3.960 -0.002 0.000 0.285 132 G HA3 0.474 4.433 3.960 -0.002 0.000 0.285 132 G C -0.821 174.065 174.900 -0.023 0.000 1.176 132 G CA -0.589 44.505 45.100 -0.010 0.000 0.852 132 G HN 0.385 nan 8.290 nan 0.000 0.530 133 K N -0.472 119.905 120.400 -0.039 0.000 2.095 133 K HA 0.651 4.969 4.320 -0.002 0.000 0.252 133 K C -1.102 175.445 176.600 -0.087 0.000 0.977 133 K CA -0.662 55.593 56.287 -0.053 0.000 0.900 133 K CB 1.979 34.451 32.500 -0.047 0.000 1.060 133 K HN 0.278 nan 8.250 nan 0.000 0.449 134 L N 1.959 123.134 121.223 -0.080 0.000 2.588 134 L HA 0.491 4.829 4.340 -0.002 0.000 0.263 134 L C -2.018 174.807 176.870 -0.075 0.000 0.935 134 L CA -0.376 54.408 54.840 -0.094 0.000 0.891 134 L CB 1.597 43.615 42.059 -0.068 0.000 1.318 134 L HN 0.594 nan 8.230 nan 0.000 0.409 135 I N 3.876 124.392 120.570 -0.091 0.000 2.499 135 I HA 0.718 4.886 4.170 -0.002 0.000 0.288 135 I C 0.329 176.421 176.117 -0.041 0.000 1.048 135 I CA -0.111 61.153 61.300 -0.060 0.000 1.062 135 I CB 2.246 40.201 38.000 -0.075 0.000 1.238 135 I HN 0.787 nan 8.210 nan 0.000 0.426 136 G N 6.584 115.381 108.800 -0.004 0.000 2.335 136 G HA2 0.580 4.539 3.960 -0.002 0.000 0.314 136 G HA3 0.580 4.539 3.960 -0.002 0.000 0.314 136 G C -0.694 174.245 174.900 0.064 0.000 1.129 136 G CA -0.391 44.722 45.100 0.023 0.000 0.912 136 G HN 0.680 nan 8.290 nan 0.000 0.443 137 I N 2.223 122.856 120.570 0.105 0.000 2.361 137 I HA 0.308 4.476 4.170 -0.002 0.000 0.282 137 I C -0.061 176.173 176.117 0.196 0.000 1.075 137 I CA -1.101 60.308 61.300 0.182 0.000 1.205 137 I CB 0.839 38.997 38.000 0.263 0.000 1.406 137 I HN 0.468 nan 8.210 nan 0.000 0.481 138 D N 3.497 123.986 120.400 0.148 0.000 2.319 138 D HA -0.025 4.614 4.640 -0.002 0.000 0.230 138 D C 0.677 177.036 176.300 0.099 0.000 1.094 138 D CA 0.007 54.075 54.000 0.113 0.000 0.856 138 D CB -0.102 40.740 40.800 0.070 0.000 0.915 138 D HN 0.496 nan 8.370 nan 0.000 0.517 139 N N -0.455 118.347 118.700 0.169 0.000 2.395 139 N HA -0.038 4.700 4.740 -0.002 0.000 0.175 139 N C 0.163 175.632 175.510 -0.069 0.000 1.029 139 N CA 0.481 53.585 53.050 0.091 0.000 0.897 139 N CB 0.321 38.969 38.487 0.269 0.000 0.991 139 N HN 0.294 nan 8.380 nan 0.000 0.441 140 W N -0.115 121.157 121.300 -0.047 0.000 2.820 140 W HA 0.527 5.186 4.660 -0.002 0.000 0.350 140 W C -0.440 176.067 176.519 -0.020 0.000 1.116 140 W CA -0.955 56.314 57.345 -0.128 0.000 1.146 140 W CB 1.462 30.810 29.460 -0.186 0.000 1.433 140 W HN -0.214 nan 8.180 nan 0.000 0.561 141 A N 2.808 125.757 122.820 0.216 0.000 3.117 141 A HA 0.400 4.719 4.320 -0.002 0.000 0.255 141 A C -0.389 177.342 177.584 0.245 0.000 1.583 141 A CA 0.051 52.217 52.037 0.216 0.000 1.234 141 A CB -1.335 17.781 19.000 0.194 0.000 1.076 141 A HN 0.410 nan 8.150 nan 0.000 0.653 142 I N -2.828 117.860 120.570 0.197 0.000 2.730 142 I HA 0.753 4.921 4.170 -0.002 0.000 0.298 142 I C -0.374 175.747 176.117 0.007 0.000 1.089 142 I CA -0.784 60.538 61.300 0.037 0.000 1.041 142 I CB 2.563 40.505 38.000 -0.097 0.000 1.235 142 I HN 0.036 nan 8.210 nan 0.000 0.423 143 T N 2.796 117.312 114.554 -0.064 0.000 2.792 143 T HA 0.694 5.043 4.350 -0.002 0.000 0.280 143 T C -0.475 174.145 174.700 -0.133 0.000 0.990 143 T CA -0.433 61.628 62.100 -0.064 0.000 0.960 143 T CB 1.321 70.165 68.868 -0.040 0.000 0.939 143 T HN 0.525 nan 8.240 nan 0.000 0.439 144 I N 3.851 124.328 120.570 -0.154 0.000 2.328 144 I HA 0.360 4.529 4.170 -0.002 0.000 0.287 144 I C 0.057 175.969 176.117 -0.341 0.000 1.012 144 I CA -0.824 60.315 61.300 -0.270 0.000 1.195 144 I CB 1.060 38.913 38.000 -0.245 0.000 1.350 144 I HN 0.560 nan 8.210 nan 0.000 0.464 145 K N 4.592 124.743 120.400 -0.416 0.000 2.345 145 K HA 0.532 4.851 4.320 -0.002 0.000 0.255 145 K C -0.586 175.732 176.600 -0.470 0.000 0.934 145 K CA -0.736 55.339 56.287 -0.354 0.000 0.801 145 K CB 2.082 34.467 32.500 -0.193 0.000 1.137 145 K HN 0.533 nan 8.250 nan 0.000 0.424 146 S N 1.094 116.591 115.700 -0.337 0.000 2.528 146 S HA 0.274 4.743 4.470 -0.002 0.000 0.303 146 S C -0.436 174.131 174.600 -0.055 0.000 1.123 146 S CA -0.583 57.499 58.200 -0.196 0.000 1.138 146 S CB 0.656 63.813 63.200 -0.071 0.000 0.984 146 S HN 0.471 nan 8.310 nan 0.000 0.474 147 T N 2.248 116.786 114.554 -0.025 0.000 2.855 147 T HA 0.395 4.744 4.350 -0.002 0.000 0.281 147 T C -0.459 174.270 174.700 0.048 0.000 1.007 147 T CA -0.699 61.406 62.100 0.009 0.000 1.009 147 T CB 1.544 70.413 68.868 0.003 0.000 0.983 147 T HN 0.743 nan 8.240 nan 0.000 0.455 148 E N 2.071 122.297 120.200 0.043 0.000 2.152 148 E HA 0.119 4.468 4.350 -0.002 0.000 0.285 148 E C -0.673 175.962 176.600 0.058 0.000 1.043 148 E CA -0.227 56.202 56.400 0.048 0.000 0.839 148 E CB 0.461 30.176 29.700 0.024 0.000 1.069 148 E HN 0.521 nan 8.360 nan 0.000 0.399 149 E N 5.140 125.381 120.200 0.069 0.000 2.114 149 E HA 0.277 4.626 4.350 -0.002 0.000 0.266 149 E C -0.646 175.999 176.600 0.076 0.000 0.896 149 E CA -0.442 56.005 56.400 0.079 0.000 0.750 149 E CB 1.302 31.045 29.700 0.072 0.000 1.121 149 E HN 0.504 nan 8.360 nan 0.000 0.413 150 I N 5.866 126.498 120.570 0.104 0.000 2.330 150 I HA 0.260 4.429 4.170 -0.002 0.000 0.286 150 I C -2.038 174.164 176.117 0.142 0.000 1.025 150 I CA -2.050 59.311 61.300 0.101 0.000 1.197 150 I CB 0.701 38.745 38.000 0.072 0.000 1.358 150 I HN 0.230 nan 8.210 nan 0.000 0.467 151 P HA 0.311 nan 4.420 nan 0.000 0.278 151 P C -0.988 176.356 177.300 0.074 0.000 1.266 151 P CA -0.458 62.676 63.100 0.058 0.000 0.807 151 P CB 1.516 33.228 31.700 0.019 0.000 1.094 152 L N 1.008 122.256 121.223 0.042 0.000 2.318 152 L HA 0.384 4.722 4.340 -0.002 0.000 0.277 152 L C -0.022 176.856 176.870 0.013 0.000 1.008 152 L CA -0.946 53.925 54.840 0.052 0.000 0.846 152 L CB 1.606 43.708 42.059 0.072 0.000 1.220 152 L HN 0.072 nan 8.230 nan 0.000 0.423 153 V N 1.479 121.400 119.914 0.013 0.000 2.834 153 V HA 0.486 4.605 4.120 -0.002 0.000 0.313 153 V C 0.780 176.874 176.094 -0.000 0.000 1.060 153 V CA -0.886 61.412 62.300 -0.003 0.000 0.989 153 V CB 1.839 33.657 31.823 -0.008 0.000 1.041 153 V HN 0.815 nan 8.190 nan 0.000 0.459 154 A N 2.492 125.307 122.820 -0.008 0.000 2.513 154 A HA 0.545 4.864 4.320 -0.002 0.000 0.274 154 A C 0.962 178.545 177.584 -0.003 0.000 1.115 154 A CA 0.912 52.946 52.037 -0.006 0.000 0.792 154 A CB -1.269 17.724 19.000 -0.012 0.000 1.053 154 A HN 2.222 nan 8.150 nan 0.000 0.515 160 S N 3.268 119.015 115.700 0.078 0.000 2.565 160 S HA 0.378 4.846 4.470 -0.002 0.000 0.276 160 S C 0.026 174.709 174.600 0.138 0.000 1.326 160 S CA -0.570 57.677 58.200 0.078 0.000 1.045 160 S CB 0.552 63.771 63.200 0.032 0.000 0.918 160 S HN 0.364 nan 8.310 nan 0.000 0.505 161 K N 3.232 123.680 120.400 0.081 0.000 2.380 161 K HA 0.169 4.487 4.320 -0.002 0.000 0.267 161 K C -2.052 174.516 176.600 -0.054 0.000 0.990 161 K CA -1.023 55.259 56.287 -0.008 0.000 0.946 161 K CB -0.017 32.457 32.500 -0.044 0.000 0.937 161 K HN 0.411 nan 8.250 nan 0.000 0.491 162 P HA 0.089 nan 4.420 nan 0.000 0.278 162 P C -1.093 176.183 177.300 -0.040 0.000 1.238 162 P CA -0.291 62.742 63.100 -0.113 0.000 0.794 162 P CB 0.770 32.355 31.700 -0.191 0.000 0.955 163 K N 2.834 123.242 120.400 0.013 0.000 2.297 163 K HA 0.304 4.623 4.320 -0.002 0.000 0.286 163 K C 0.414 177.080 176.600 0.111 0.000 1.053 163 K CA -0.586 55.726 56.287 0.042 0.000 0.940 163 K CB 0.444 32.961 32.500 0.027 0.000 1.019 163 K HN 0.443 nan 8.250 nan 0.000 0.475 164 I N 1.324 121.940 120.570 0.077 0.000 2.575 164 I HA -0.005 4.164 4.170 -0.002 0.000 0.285 164 I C 1.526 177.684 176.117 0.069 0.000 1.085 164 I CA 0.515 61.859 61.300 0.075 0.000 1.403 164 I CB 0.766 38.787 38.000 0.036 0.000 1.409 164 I HN 0.537 nan 8.210 nan 0.000 0.557 165 T N 3.063 117.657 114.554 0.066 0.000 3.058 165 T HA 0.250 4.599 4.350 -0.002 0.000 0.278 165 T C 1.238 175.957 174.700 0.032 0.000 0.974 165 T CA 0.452 62.585 62.100 0.056 0.000 0.893 165 T CB 0.295 69.213 68.868 0.082 0.000 1.138 165 T HN 1.009 nan 8.240 nan 0.000 0.529 166 G N 1.379 110.188 108.800 0.014 0.000 2.245 166 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.264 166 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.264 166 G C 0.897 175.792 174.900 -0.009 0.000 0.985 166 G CA 0.766 45.869 45.100 0.005 0.000 0.625 166 G HN 0.545 nan 8.290 nan 0.000 0.536 167 S N 0.578 116.273 115.700 -0.010 0.000 2.634 167 S HA 0.343 4.812 4.470 -0.002 0.000 0.221 167 S C 0.344 174.908 174.600 -0.059 0.000 0.952 167 S CA 0.138 58.329 58.200 -0.014 0.000 0.930 167 S CB 0.451 63.659 63.200 0.014 0.000 0.780 167 S HN 0.584 nan 8.310 nan 0.000 0.498 168 E N 2.367 122.493 120.200 -0.123 0.000 2.223 168 E HA 0.222 4.570 4.350 -0.002 0.000 0.282 168 E C -0.089 176.398 176.600 -0.189 0.000 1.046 168 E CA 0.019 56.265 56.400 -0.257 0.000 0.857 168 E CB 0.455 29.903 29.700 -0.420 0.000 1.055 168 E HN 0.219 nan 8.360 nan 0.000 0.409 169 R N 3.478 123.869 120.500 -0.182 0.000 2.210 169 R HA 0.320 4.658 4.340 -0.002 0.000 0.338 169 R C -0.200 175.985 176.300 -0.192 0.000 1.062 169 R CA -0.255 55.761 56.100 -0.140 0.000 0.902 169 R CB 0.288 30.529 30.300 -0.099 0.000 1.050 169 R HN 0.469 nan 8.270 nan 0.000 0.461 170 I N 3.674 124.118 120.570 -0.210 0.000 2.325 170 I HA 0.211 4.379 4.170 -0.002 0.000 0.291 170 I C -0.043 175.765 176.117 -0.514 0.000 1.019 170 I CA -0.446 60.637 61.300 -0.361 0.000 1.302 170 I CB 0.992 38.785 38.000 -0.344 0.000 1.401 170 I HN 0.366 nan 8.210 nan 0.000 0.485 171 M N 8.261 127.564 119.600 -0.494 0.000 2.125 171 M HA 0.421 4.899 4.480 -0.002 0.000 0.321 171 M C -1.492 174.561 176.300 -0.412 0.000 0.983 171 M CA -0.376 54.696 55.300 -0.380 0.000 0.934 171 M CB 0.669 33.160 32.600 -0.182 0.000 1.542 171 M HN 0.284 nan 8.290 nan 0.000 0.424 172 Y N 3.932 124.233 120.300 0.001 0.000 2.320 172 Y HA 0.651 5.200 4.550 -0.003 0.000 0.334 172 Y C 0.019 175.908 175.900 -0.019 0.000 1.055 172 Y CA -0.515 57.593 58.100 0.013 0.000 1.143 172 Y CB 1.089 39.586 38.460 0.063 0.000 1.193 172 Y HN 0.464 nan 8.280 nan 0.000 0.477 173 R N 2.821 123.377 120.500 0.092 0.000 2.473 173 R HA 0.201 4.540 4.340 -0.002 0.000 0.303 173 R C -1.810 174.458 176.300 -0.053 0.000 1.002 173 R CA -0.955 55.142 56.100 -0.005 0.000 0.884 173 R CB 1.412 31.664 30.300 -0.079 0.000 1.173 173 R HN 0.672 nan 8.270 nan 0.000 0.464 174 Y N 3.693 123.912 120.300 -0.135 0.000 2.404 174 Y HA 0.249 4.798 4.550 -0.002 0.000 0.344 174 Y C -0.518 175.221 175.900 -0.267 0.000 0.995 174 Y CA -0.063 57.922 58.100 -0.192 0.000 1.201 174 Y CB 0.629 39.020 38.460 -0.115 0.000 1.151 174 Y HN 0.291 nan 8.280 nan 0.000 0.517 175 K N 3.596 123.444 120.400 -0.921 0.000 2.203 175 K HA 0.513 4.832 4.320 -0.002 0.000 0.251 175 K C -0.888 175.227 176.600 -0.808 0.000 0.944 175 K CA -0.960 54.835 56.287 -0.820 0.000 0.829 175 K CB 1.810 33.718 32.500 -0.988 0.000 1.125 175 K HN 0.478 nan 8.250 nan 0.000 0.430 176 T N 2.566 116.883 114.554 -0.395 0.000 3.150 176 T HA 0.243 4.591 4.350 -0.002 0.000 0.383 176 T C -0.444 174.128 174.700 -0.213 0.000 1.313 176 T CA -0.675 61.277 62.100 -0.247 0.000 1.235 176 T CB 0.182 69.029 68.868 -0.036 0.000 1.088 176 T HN 0.264 nan 8.240 nan 0.000 0.556 177 R N 1.811 122.184 120.500 -0.212 0.000 2.490 177 R HA 0.366 4.704 4.340 -0.002 0.000 0.278 177 R C -1.063 174.944 176.300 -0.489 0.000 1.069 177 R CA -0.288 55.724 56.100 -0.148 0.000 1.080 177 R CB 0.816 31.165 30.300 0.080 0.000 1.030 177 R HN 0.496 nan 8.270 nan 0.000 0.491 178 Y N -0.261 120.035 120.300 -0.005 0.000 2.535 178 Y HA 0.172 4.721 4.550 -0.002 0.000 0.341 178 Y C -0.305 175.303 175.900 -0.487 0.000 1.041 178 Y CA -0.369 57.582 58.100 -0.249 0.000 1.307 178 Y CB 1.612 40.032 38.460 -0.066 0.000 1.095 178 Y HN 0.403 nan 8.280 nan 0.000 0.534 179 S N 3.563 119.022 115.700 -0.401 0.000 2.489 179 S HA 0.568 5.037 4.470 -0.002 0.000 0.277 179 S C -0.878 173.387 174.600 -0.559 0.000 1.230 179 S CA -0.343 57.665 58.200 -0.320 0.000 1.053 179 S CB 0.150 63.255 63.200 -0.157 0.000 0.955 179 S HN 0.336 nan 8.310 nan 0.000 0.488 180 F N 1.220 121.150 119.950 -0.034 0.000 2.460 180 F HA 0.283 4.809 4.527 -0.002 0.000 0.341 180 F C 0.626 176.405 175.800 -0.035 0.000 1.130 180 F CA -0.801 57.178 58.000 -0.035 0.000 0.962 180 F CB 1.367 40.310 39.000 -0.095 0.000 1.171 180 F HN 0.284 nan 8.300 nan 0.000 0.436 181 T N 4.997 119.629 114.554 0.130 0.000 2.782 181 T HA 0.222 4.571 4.350 -0.002 0.000 0.298 181 T C 1.752 176.522 174.700 0.116 0.000 0.944 181 T CA -0.252 61.901 62.100 0.087 0.000 1.001 181 T CB -0.009 68.889 68.868 0.050 0.000 0.932 181 T HN 0.590 nan 8.240 nan 0.000 0.524 182 I N 1.058 121.695 120.570 0.112 0.000 2.500 182 I HA 0.114 4.282 4.170 -0.002 0.000 0.252 182 I C 0.741 176.906 176.117 0.080 0.000 1.142 182 I CA 0.241 61.611 61.300 0.116 0.000 1.451 182 I CB -0.214 37.864 38.000 0.131 0.000 1.093 182 I HN 0.523 nan 8.210 nan 0.000 0.430 183 N N -0.280 118.457 118.700 0.061 0.000 3.439 183 N HA 0.264 5.003 4.740 -0.002 0.000 0.313 183 N C -0.132 175.399 175.510 0.036 0.000 1.598 183 N CA -0.968 52.108 53.050 0.044 0.000 0.830 183 N CB 0.515 39.024 38.487 0.038 0.000 1.849 183 N HN -0.208 nan 8.380 nan 0.000 0.598 184 K N -1.036 119.381 120.400 0.028 0.000 2.362 184 K HA -0.036 4.283 4.320 -0.002 0.000 0.200 184 K C 0.078 176.693 176.600 0.026 0.000 1.046 184 K CA 1.642 57.944 56.287 0.024 0.000 0.952 184 K CB -0.441 32.070 32.500 0.018 0.000 0.753 184 K HN 0.663 nan 8.250 nan 0.000 0.466 185 N N -1.922 116.793 118.700 0.025 0.000 2.193 185 N HA 0.028 4.767 4.740 -0.002 0.000 0.210 185 N C -0.181 175.340 175.510 0.017 0.000 1.215 185 N CA -0.341 52.724 53.050 0.025 0.000 0.901 185 N CB 0.823 39.319 38.487 0.015 0.000 1.060 185 N HN -0.230 nan 8.380 nan 0.000 0.508 186 S N -0.125 115.588 115.700 0.022 0.000 2.607 186 S HA 0.568 5.036 4.470 -0.002 0.000 0.303 186 S C -1.000 173.621 174.600 0.036 0.000 1.086 186 S CA -0.835 57.379 58.200 0.024 0.000 0.995 186 S CB 2.298 65.514 63.200 0.028 0.000 1.084 186 S HN 0.268 nan 8.310 nan 0.000 0.507 187 R N 1.598 122.120 120.500 0.036 0.000 2.510 187 R HA 0.390 4.729 4.340 -0.002 0.000 0.287 187 R C -1.720 174.598 176.300 0.030 0.000 1.084 187 R CA -0.453 55.669 56.100 0.037 0.000 0.934 187 R CB 0.672 30.990 30.300 0.031 0.000 1.201 187 R HN 0.510 nan 8.270 nan 0.000 0.431 188 I N 4.025 124.601 120.570 0.009 0.000 2.312 188 I HA 0.196 4.365 4.170 -0.002 0.000 0.291 188 I C -0.418 175.722 176.117 0.039 0.000 1.031 188 I CA -0.083 61.184 61.300 -0.055 0.000 1.293 188 I CB 1.382 39.149 38.000 -0.388 0.000 1.403 188 I HN 0.552 nan 8.210 nan 0.000 0.484 189 D N 8.479 128.912 120.400 0.055 0.000 2.427 189 D HA 0.407 5.045 4.640 -0.002 0.000 0.226 189 D C -0.029 176.361 176.300 0.150 0.000 1.076 189 D CA -0.142 53.914 54.000 0.093 0.000 0.849 189 D CB 2.023 42.877 40.800 0.089 0.000 1.052 189 D HN 0.318 nan 8.370 nan 0.000 0.515 190 I N 1.819 122.532 120.570 0.238 0.000 2.330 190 I HA 0.220 4.388 4.170 -0.002 0.000 0.289 190 I C 0.251 176.652 176.117 0.472 0.000 1.001 190 I CA -0.418 61.089 61.300 0.346 0.000 1.193 190 I CB 1.416 39.632 38.000 0.361 0.000 1.345 190 I HN -0.005 nan 8.210 nan 0.000 0.461 191 T N 2.564 117.365 114.554 0.412 0.000 2.932 191 T HA 0.277 4.625 4.350 -0.002 0.000 0.289 191 T C -0.578 174.278 174.700 0.260 0.000 1.039 191 T CA -0.556 61.731 62.100 0.312 0.000 1.024 191 T CB 2.273 71.210 68.868 0.115 0.000 1.090 191 T HN 0.454 nan 8.240 nan 0.000 0.496 192 D N 2.211 122.681 120.400 0.117 0.000 2.460 192 D HA 0.324 4.962 4.640 -0.002 0.000 0.268 192 D C -0.526 175.695 176.300 -0.132 0.000 1.153 192 D CA -0.462 53.500 54.000 -0.064 0.000 0.929 192 D CB 0.160 40.994 40.800 0.057 0.000 1.015 192 D HN 0.201 nan 8.370 nan 0.000 0.502 193 V N 3.545 123.348 119.914 -0.185 0.000 2.583 193 V HA 0.260 4.378 4.120 -0.002 0.000 0.287 193 V C 0.752 176.750 176.094 -0.160 0.000 1.051 193 V CA -0.327 61.873 62.300 -0.167 0.000 1.010 193 V CB 1.289 33.032 31.823 -0.134 0.000 0.988 193 V HN 0.234 nan 8.190 nan 0.000 0.478 194 K N 3.272 123.624 120.400 -0.080 0.000 2.473 194 K HA 0.419 4.738 4.320 -0.002 0.000 0.246 194 K C -0.526 176.054 176.600 -0.033 0.000 1.011 194 K CA -0.165 56.093 56.287 -0.049 0.000 0.984 194 K CB 1.520 34.035 32.500 0.025 0.000 1.250 194 K HN 0.627 nan 8.250 nan 0.000 0.454 195 S N 1.143 116.810 115.700 -0.056 0.000 2.525 195 S HA 0.404 4.872 4.470 -0.002 0.000 0.278 195 S C -0.393 174.192 174.600 -0.026 0.000 1.234 195 S CA -0.306 57.873 58.200 -0.034 0.000 1.058 195 S CB 1.202 64.373 63.200 -0.048 0.000 0.983 195 S HN 0.546 nan 8.310 nan 0.000 0.495 196 S N 2.699 118.406 115.700 0.011 0.000 2.579 196 S HA 0.412 4.880 4.470 -0.002 0.000 0.290 196 S C -2.842 171.821 174.600 0.105 0.000 1.123 196 S CA -0.918 57.288 58.200 0.011 0.000 0.894 196 S CB 1.629 64.804 63.200 -0.042 0.000 1.095 196 S HN 0.431 nan 8.310 nan 0.000 0.450 197 P HA 0.369 nan 4.420 nan 0.000 0.258 197 P C -0.533 176.906 177.300 0.232 0.000 1.416 197 P CA -0.038 63.114 63.100 0.088 0.000 0.927 197 P CB -0.097 31.601 31.700 -0.004 0.000 1.444 198 I N 0.807 121.475 120.570 0.162 0.000 2.571 198 I HA 0.141 4.310 4.170 -0.002 0.000 0.289 198 I C 1.724 177.665 176.117 -0.293 0.000 1.115 198 I CA -1.303 59.968 61.300 -0.049 0.000 1.045 198 I CB 2.215 40.051 38.000 -0.273 0.000 1.238 198 I HN -0.280 nan 8.210 nan 0.000 0.424 199 I N 4.597 124.982 120.570 -0.309 0.000 2.043 199 I HA -0.301 3.867 4.170 -0.002 0.000 0.231 199 I C 2.451 178.451 176.117 -0.194 0.000 1.024 199 I CA 2.355 63.473 61.300 -0.302 0.000 1.309 199 I CB -1.063 36.834 38.000 -0.172 0.000 1.030 199 I HN 0.894 nan 8.210 nan 0.000 0.389 200 W N 2.988 124.197 121.300 -0.152 0.000 2.331 200 W HA -0.248 4.411 4.660 -0.003 0.000 0.291 200 W C 2.197 178.663 176.519 -0.089 0.000 1.214 200 W CA 1.341 58.616 57.345 -0.116 0.000 1.228 200 W CB -0.946 28.453 29.460 -0.100 0.000 1.135 200 W HN 0.258 nan 8.180 nan 0.000 0.537 201 K N 0.886 120.834 120.400 -0.753 0.000 2.432 201 K HA -0.018 4.301 4.320 -0.002 0.000 0.196 201 K C 1.790 178.219 176.600 -0.284 0.000 1.038 201 K CA 1.075 57.069 56.287 -0.488 0.000 0.986 201 K CB -0.473 31.674 32.500 -0.588 0.000 0.782 201 K HN 0.308 nan 8.250 nan 0.000 0.485 202 L N 0.967 122.036 121.223 -0.257 0.000 2.043 202 L HA -0.101 4.237 4.340 -0.002 0.000 0.212 202 L C 1.987 178.778 176.870 -0.131 0.000 1.075 202 L CA 1.663 56.410 54.840 -0.155 0.000 0.752 202 L CB -0.302 41.686 42.059 -0.118 0.000 0.891 202 L HN 0.283 nan 8.230 nan 0.000 0.432 203 M N -0.992 118.519 119.600 -0.149 0.000 2.630 203 M HA -0.034 4.445 4.480 -0.002 0.000 0.254 203 M C 1.855 178.089 176.300 -0.110 0.000 1.092 203 M CA 1.499 56.705 55.300 -0.158 0.000 1.087 203 M CB -1.411 31.093 32.600 -0.160 0.000 1.453 203 M HN 0.629 nan 8.290 nan 0.000 0.509 204 T N -3.712 110.781 114.554 -0.102 0.000 2.971 204 T HA 0.191 4.540 4.350 -0.002 0.000 0.252 204 T C 0.670 175.324 174.700 -0.078 0.000 1.022 204 T CA -0.192 61.860 62.100 -0.079 0.000 0.980 204 T CB -0.102 68.723 68.868 -0.072 0.000 1.044 204 T HN -0.017 nan 8.240 nan 0.000 0.501 205 V N 5.213 125.072 119.914 -0.092 0.000 2.617 205 V HA 0.203 4.322 4.120 -0.002 0.000 0.304 205 V C -1.845 174.200 176.094 -0.081 0.000 1.040 205 V CA -1.450 60.797 62.300 -0.088 0.000 1.149 205 V CB 0.134 31.901 31.823 -0.093 0.000 0.914 205 V HN 0.435 nan 8.190 nan 0.000 0.487 206 P HA 0.087 nan 4.420 nan 0.000 0.266 206 P C -0.183 177.032 177.300 -0.141 0.000 1.215 206 P CA 0.009 63.059 63.100 -0.083 0.000 0.763 206 P CB 0.408 32.072 31.700 -0.059 0.000 0.806 207 S N 3.621 119.202 115.700 -0.198 0.000 2.560 207 S HA 0.107 4.575 4.470 -0.002 0.000 0.284 207 S C 0.522 174.736 174.600 -0.643 0.000 1.327 207 S CA -0.238 57.737 58.200 -0.376 0.000 1.055 207 S CB -0.048 62.912 63.200 -0.400 0.000 0.868 207 S HN 0.447 nan 8.310 nan 0.000 0.506 208 N N 1.230 119.589 118.700 -0.568 0.000 2.456 208 N HA 0.337 5.075 4.740 -0.002 0.000 0.296 208 N C -1.448 173.682 175.510 -0.633 0.000 1.102 208 N CA -0.291 52.461 53.050 -0.496 0.000 0.924 208 N CB 1.030 39.393 38.487 -0.207 0.000 1.186 208 N HN 0.535 nan 8.380 nan 0.000 0.492 209 Y N 0.450 120.720 120.300 -0.050 0.000 2.478 209 Y HA 0.244 4.792 4.550 -0.003 0.000 0.329 209 Y C 0.464 176.409 175.900 0.074 0.000 0.967 209 Y CA -0.783 57.283 58.100 -0.056 0.000 1.255 209 Y CB 0.879 39.271 38.460 -0.114 0.000 1.103 209 Y HN 0.167 nan 8.280 nan 0.000 0.497 210 E N 3.404 123.717 120.200 0.189 0.000 2.301 210 E HA 0.333 4.682 4.350 -0.002 0.000 0.275 210 E C -1.183 175.558 176.600 0.235 0.000 1.030 210 E CA -0.795 55.716 56.400 0.186 0.000 0.852 210 E CB 2.595 32.367 29.700 0.120 0.000 1.060 210 E HN 0.449 nan 8.360 nan 0.000 0.401 211 L N 2.181 123.545 121.223 0.235 0.000 2.372 211 L HA 0.333 4.672 4.340 -0.002 0.000 0.274 211 L C -0.961 176.096 176.870 0.310 0.000 0.988 211 L CA -0.146 54.809 54.840 0.192 0.000 0.833 211 L CB 1.435 43.535 42.059 0.068 0.000 1.236 211 L HN 0.430 nan 8.230 nan 0.000 0.410 212 E N 4.001 124.342 120.200 0.236 0.000 2.293 212 E HA 0.537 4.885 4.350 -0.002 0.000 0.270 212 E C -1.682 175.057 176.600 0.232 0.000 0.879 212 E CA -0.885 55.683 56.400 0.279 0.000 0.756 212 E CB 2.851 32.649 29.700 0.163 0.000 1.208 212 E HN 0.499 nan 8.360 nan 0.000 0.428 213 L N 2.213 123.615 121.223 0.298 0.000 2.294 213 L HA 0.403 4.741 4.340 -0.002 0.000 0.283 213 L C -0.898 176.050 176.870 0.130 0.000 1.015 213 L CA -0.028 54.938 54.840 0.211 0.000 0.831 213 L CB 1.151 43.390 42.059 0.300 0.000 1.217 213 L HN 0.521 nan 8.230 nan 0.000 0.420 214 E N 4.020 124.271 120.200 0.086 0.000 2.195 214 E HA 0.523 4.872 4.350 -0.002 0.000 0.271 214 E C -1.303 175.315 176.600 0.030 0.000 0.923 214 E CA -0.761 55.675 56.400 0.060 0.000 0.790 214 E CB 1.399 31.130 29.700 0.052 0.000 1.155 214 E HN 0.621 nan 8.360 nan 0.000 0.402 215 L N 5.223 126.432 121.223 -0.024 0.000 2.334 215 L HA 0.341 4.679 4.340 -0.002 0.000 0.277 215 L C 0.830 177.701 176.870 0.002 0.000 1.075 215 L CA -0.270 54.511 54.840 -0.098 0.000 0.804 215 L CB 1.015 42.843 42.059 -0.386 0.000 1.174 215 L HN 0.716 nan 8.230 nan 0.000 0.438 216 I N 0.546 121.151 120.570 0.060 0.000 2.729 216 I HA 0.085 4.254 4.170 -0.002 0.000 0.256 216 I C 0.485 176.718 176.117 0.193 0.000 1.115 216 I CA 0.449 61.819 61.300 0.115 0.000 1.446 216 I CB 0.114 38.153 38.000 0.065 0.000 1.176 216 I HN 0.604 nan 8.210 nan 0.000 0.446 217 N N 1.468 120.267 118.700 0.165 0.000 2.381 217 N HA 0.260 4.999 4.740 -0.002 0.000 0.294 217 N C -1.000 174.665 175.510 0.258 0.000 1.216 217 N CA -0.693 52.461 53.050 0.173 0.000 0.803 217 N CB 1.231 39.761 38.487 0.071 0.000 1.372 217 N HN 0.070 nan 8.380 nan 0.000 0.500 218 K N 0.588 121.104 120.400 0.192 0.000 2.451 218 K HA 0.339 4.657 4.320 -0.002 0.000 0.280 218 K C 0.116 176.743 176.600 0.045 0.000 1.020 218 K CA 0.099 56.481 56.287 0.158 0.000 1.008 218 K CB -0.003 32.509 32.500 0.019 0.000 0.917 218 K HN 0.598 nan 8.250 nan 0.000 0.478 219 I N -2.314 118.246 120.570 -0.018 0.000 3.264 219 I HA 0.463 4.631 4.170 -0.002 0.000 0.315 219 I C -0.980 175.074 176.117 -0.104 0.000 1.154 219 I CA -1.379 59.877 61.300 -0.073 0.000 0.962 219 I CB 1.944 39.882 38.000 -0.102 0.000 1.265 219 I HN 0.446 nan 8.210 nan 0.000 0.463 220 D N 0.880 121.232 120.400 -0.081 0.000 2.354 220 D HA 0.318 4.957 4.640 -0.002 0.000 0.247 220 D C 0.644 176.882 176.300 -0.104 0.000 1.138 220 D CA -0.213 53.742 54.000 -0.076 0.000 0.958 220 D CB 1.760 42.539 40.800 -0.034 0.000 1.144 220 D HN 0.697 nan 8.370 nan 0.000 0.458 221 I N 1.738 122.236 120.570 -0.121 0.000 2.761 221 I HA -0.166 4.003 4.170 -0.002 0.000 0.261 221 I C 1.095 177.214 176.117 0.003 0.000 1.198 221 I CA 0.546 61.767 61.300 -0.132 0.000 1.482 221 I CB 0.103 37.905 38.000 -0.329 0.000 1.100 221 I HN 0.261 nan 8.210 nan 0.000 0.445 222 N N 0.429 119.140 118.700 0.018 0.000 2.216 222 N HA -0.103 4.635 4.740 -0.002 0.000 0.183 222 N C 1.646 177.178 175.510 0.037 0.000 1.017 222 N CA 1.752 54.837 53.050 0.059 0.000 0.861 222 N CB -0.374 38.148 38.487 0.058 0.000 0.986 222 N HN 0.312 nan 8.380 nan 0.000 0.428 223 T N 1.136 115.695 114.554 0.009 0.000 2.942 223 T HA -0.010 4.338 4.350 -0.002 0.000 0.265 223 T C 1.913 176.616 174.700 0.005 0.000 1.062 223 T CA 0.230 62.332 62.100 0.002 0.000 1.139 223 T CB -0.109 68.750 68.868 -0.015 0.000 0.883 223 T HN 0.052 nan 8.240 nan 0.000 0.468 224 L N 1.388 122.613 121.223 0.002 0.000 2.056 224 L HA 0.028 4.367 4.340 -0.002 0.000 0.207 224 L C 2.322 179.242 176.870 0.084 0.000 1.078 224 L CA 1.731 56.589 54.840 0.029 0.000 0.749 224 L CB -0.501 41.568 42.059 0.016 0.000 0.901 224 L HN 0.189 nan 8.230 nan 0.000 0.433 225 E N -0.543 119.718 120.200 0.102 0.000 2.031 225 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 225 E C 2.123 178.728 176.600 0.010 0.000 0.994 225 E CA 1.678 58.102 56.400 0.039 0.000 0.800 225 E CB -0.248 29.466 29.700 0.023 0.000 0.752 225 E HN 0.683 nan 8.360 nan 0.000 0.447 226 S N 0.493 116.207 115.700 0.023 0.000 2.474 226 S HA -0.123 4.345 4.470 -0.002 0.000 0.235 226 S C 1.637 176.251 174.600 0.025 0.000 0.997 226 S CA 0.931 59.145 58.200 0.024 0.000 0.949 226 S CB -0.075 63.140 63.200 0.025 0.000 0.766 226 S HN 0.210 nan 8.310 nan 0.000 0.517 227 E N 0.566 120.779 120.200 0.022 0.000 2.216 227 E HA 0.247 4.595 4.350 -0.002 0.000 0.192 227 E C 1.832 178.434 176.600 0.003 0.000 0.973 227 E CA 0.235 56.649 56.400 0.023 0.000 0.851 227 E CB -0.066 29.652 29.700 0.030 0.000 0.804 227 E HN 0.453 nan 8.360 nan 0.000 0.477 228 L N 0.659 121.866 121.223 -0.026 0.000 2.109 228 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 228 L C 2.188 178.894 176.870 -0.274 0.000 1.086 228 L CA 0.742 55.476 54.840 -0.176 0.000 0.760 228 L CB -0.138 41.817 42.059 -0.173 0.000 0.910 228 L HN 0.177 nan 8.230 nan 0.000 0.437 229 L N -0.244 120.984 121.223 0.009 0.000 2.275 229 L HA -0.154 4.185 4.340 -0.002 0.000 0.215 229 L C 2.023 178.964 176.870 0.119 0.000 1.119 229 L CA 0.570 55.520 54.840 0.184 0.000 0.790 229 L CB -0.437 41.702 42.059 0.133 0.000 0.919 229 L HN 0.339 nan 8.230 nan 0.000 0.443 230 N N -0.732 117.988 118.700 0.033 0.000 2.333 230 N HA -0.075 4.664 4.740 -0.002 0.000 0.178 230 N C 1.815 177.310 175.510 -0.026 0.000 1.018 230 N CA 0.924 53.982 53.050 0.013 0.000 0.882 230 N CB -0.083 38.414 38.487 0.018 0.000 0.984 230 N HN 0.083 nan 8.380 nan 0.000 0.434 231 V N 0.399 120.272 119.914 -0.068 0.000 2.591 231 V HA -0.071 4.048 4.120 -0.002 0.000 0.249 231 V C 1.632 177.677 176.094 -0.082 0.000 1.053 231 V CA 0.951 63.160 62.300 -0.152 0.000 1.068 231 V CB -0.635 30.975 31.823 -0.356 0.000 0.689 231 V HN 0.065 nan 8.190 nan 0.000 0.462 232 F N 0.946 120.946 119.950 0.083 0.000 2.293 232 F HA -0.064 4.462 4.527 -0.002 0.000 0.300 232 F C 2.238 178.062 175.800 0.040 0.000 1.086 232 F CA 1.360 59.432 58.000 0.120 0.000 1.375 232 F CB -0.709 38.415 39.000 0.206 0.000 1.045 232 F HN 0.254 nan 8.300 nan 0.000 0.516 233 M N -2.050 117.651 119.600 0.169 0.000 2.561 233 M HA 0.125 4.604 4.480 -0.002 0.000 0.238 233 M C 0.827 177.089 176.300 -0.064 0.000 1.131 233 M CA 1.060 56.392 55.300 0.054 0.000 1.046 233 M CB -0.053 32.569 32.600 0.038 0.000 1.532 233 M HN -0.094 nan 8.290 nan 0.000 0.497 234 I N 0.469 120.960 120.570 -0.133 0.000 3.462 234 I HA 0.100 4.269 4.170 -0.002 0.000 0.290 234 I C 2.060 178.072 176.117 -0.175 0.000 1.236 234 I CA 0.666 61.779 61.300 -0.311 0.000 1.418 234 I CB -0.666 37.004 38.000 -0.550 0.000 1.102 234 I HN 0.382 nan 8.210 nan 0.000 0.441 235 I N 0.345 120.888 120.570 -0.046 0.000 2.400 235 I HA -0.178 3.990 4.170 -0.002 0.000 0.248 235 I C 2.477 178.609 176.117 0.025 0.000 1.109 235 I CA 0.822 62.134 61.300 0.021 0.000 1.425 235 I CB -0.110 37.977 38.000 0.145 0.000 1.094 235 I HN 0.173 nan 8.210 nan 0.000 0.425 236 Q N -0.030 119.792 119.800 0.036 0.000 2.046 236 Q HA -0.104 4.235 4.340 -0.002 0.000 0.200 236 Q C 0.533 176.526 176.000 -0.012 0.000 0.975 236 Q CA 1.110 56.923 55.803 0.017 0.000 0.836 236 Q CB 0.302 29.057 28.738 0.027 0.000 0.896 236 Q HN 0.369 nan 8.270 nan 0.000 0.428 237 D N 0.000 120.380 120.400 -0.033 0.000 6.856 237 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 237 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 237 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683