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 2wyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADYDLKFGMN NGTSSNEYKA AEMFAKEVKE KSQGKIEISL YPSSQLGDDR DATA SEQUENCE AMLKQLKDGS LDFTFAESAR FQLFYPEAAV FALPYVISNY NVAQKALFDT DATA SEQUENCE EFGKDLIKKM DKDLGVTLLS QAYNGTRQTT SNRAINSIAD MKGLKLRVPN DATA SEQUENCE AATNLAYAKY VGASPTPMAF SEVYLALQTN AVDGQENPLA AVQAQKFYEV DATA SEQUENCE QKFLAMTNHI LNDQLYLVSN ETYKELPEDL QKVVKDAAEN AAKYHTKLFV DATA SEQUENCE DGEKDLVTFF EKQGVKITHP DLVPFKESMK PYYAEFVKQT GQKGESALKQ DATA SEQUENCE IEAINPHHH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 D N -0.520 119.840 120.400 -0.067 0.000 2.123 2 D HA -0.048 4.606 4.640 0.022 0.000 0.196 2 D C -0.219 175.808 176.300 -0.456 0.000 0.992 2 D CA 2.425 56.259 54.000 -0.276 0.000 0.833 2 D CB -0.156 40.459 40.800 -0.308 0.000 0.954 2 D HN 0.475 nan 8.370 nan 0.000 0.455 3 Y N 0.612 120.930 120.300 0.030 0.000 2.526 3 Y HA 0.269 4.832 4.550 0.022 0.000 0.328 3 Y C -0.504 175.433 175.900 0.061 0.000 0.995 3 Y CA -0.992 57.134 58.100 0.043 0.000 1.304 3 Y CB 1.080 39.571 38.460 0.050 0.000 1.096 3 Y HN -0.305 nan 8.280 nan 0.000 0.499 4 D N 5.192 125.685 120.400 0.155 0.000 2.468 4 D HA 0.269 4.922 4.640 0.022 0.000 0.218 4 D C -0.168 176.234 176.300 0.171 0.000 1.155 4 D CA 0.239 54.322 54.000 0.140 0.000 0.924 4 D CB 0.711 41.568 40.800 0.094 0.000 1.029 4 D HN 0.481 nan 8.370 nan 0.000 0.515 5 L N 1.316 122.670 121.223 0.218 0.000 2.352 5 L HA 0.507 4.860 4.340 0.022 0.000 0.269 5 L C 0.575 177.632 176.870 0.312 0.000 1.034 5 L CA -0.870 54.123 54.840 0.255 0.000 0.806 5 L CB 1.246 43.517 42.059 0.352 0.000 1.244 5 L HN -0.085 nan 8.230 nan 0.000 0.447 6 K N 1.330 121.921 120.400 0.319 0.000 2.378 6 K HA 0.522 4.855 4.320 0.022 0.000 0.252 6 K C -1.567 175.315 176.600 0.469 0.000 0.931 6 K CA -0.523 56.001 56.287 0.394 0.000 0.794 6 K CB 2.653 35.254 32.500 0.167 0.000 1.181 6 K HN 0.196 nan 8.250 nan 0.000 0.425 7 F N 1.518 121.692 119.950 0.373 0.000 2.445 7 F HA 0.489 5.028 4.527 0.020 0.000 0.348 7 F C -0.078 175.851 175.800 0.216 0.000 1.125 7 F CA -0.882 57.280 58.000 0.269 0.000 0.983 7 F CB 1.388 40.484 39.000 0.160 0.000 1.198 7 F HN 0.619 nan 8.300 nan 0.000 0.436 8 G N 6.881 115.989 108.800 0.514 0.000 2.389 8 G HA2 0.664 4.638 3.960 0.022 0.000 0.328 8 G HA3 0.664 4.638 3.960 0.022 0.000 0.328 8 G C -1.060 174.066 174.900 0.377 0.000 1.133 8 G CA -0.788 44.547 45.100 0.392 0.000 0.891 8 G HN 0.764 nan 8.290 nan 0.000 0.485 9 M N 0.364 120.158 119.600 0.322 0.000 2.644 9 M HA 0.436 4.930 4.480 0.022 0.000 0.273 9 M C -0.729 175.729 176.300 0.262 0.000 1.253 9 M CA -1.066 54.430 55.300 0.326 0.000 0.852 9 M CB 1.748 34.589 32.600 0.402 0.000 1.708 9 M HN 0.239 nan 8.290 nan 0.000 0.471 10 N N 1.399 120.236 118.700 0.228 0.000 2.376 10 N HA 0.005 4.758 4.740 0.022 0.000 0.177 10 N C -0.266 175.428 175.510 0.307 0.000 1.024 10 N CA 0.667 53.854 53.050 0.228 0.000 0.893 10 N CB -0.123 38.426 38.487 0.103 0.000 0.980 10 N HN 0.763 nan 8.380 nan 0.000 0.439 11 N N 0.583 119.436 118.700 0.255 0.000 2.444 11 N HA 0.145 4.899 4.740 0.022 0.000 0.255 11 N C 0.519 176.135 175.510 0.176 0.000 1.255 11 N CA -0.058 53.147 53.050 0.259 0.000 0.933 11 N CB 1.089 39.678 38.487 0.171 0.000 1.143 11 N HN -0.104 nan 8.380 nan 0.000 0.453 12 G N -0.918 107.928 108.800 0.077 0.000 2.543 12 G HA2 0.204 4.178 3.960 0.022 0.000 0.290 12 G HA3 0.204 4.178 3.960 0.022 0.000 0.290 12 G C 1.114 175.864 174.900 -0.251 0.000 1.310 12 G CA -0.091 44.965 45.100 -0.074 0.000 1.025 12 G HN 0.694 nan 8.290 nan 0.000 0.502 13 T N -2.664 111.601 114.554 -0.482 0.000 3.035 13 T HA -0.106 4.258 4.350 0.022 0.000 0.268 13 T C 2.135 176.553 174.700 -0.471 0.000 1.109 13 T CA 1.558 63.083 62.100 -0.958 0.000 1.119 13 T CB -0.174 68.226 68.868 -0.780 0.000 0.900 13 T HN 0.631 nan 8.240 nan 0.000 0.503 14 S N 1.208 116.760 115.700 -0.247 0.000 2.575 14 S HA 0.186 4.670 4.470 0.022 0.000 0.215 14 S C 1.050 175.583 174.600 -0.112 0.000 0.966 14 S CA -0.174 57.940 58.200 -0.144 0.000 0.911 14 S CB -0.525 62.599 63.200 -0.126 0.000 0.780 14 S HN 0.712 nan 8.310 nan 0.000 0.514 15 S N 1.623 117.272 115.700 -0.085 0.000 2.614 15 S HA 0.345 4.828 4.470 0.022 0.000 0.265 15 S C 0.881 175.415 174.600 -0.110 0.000 1.303 15 S CA -0.639 57.508 58.200 -0.088 0.000 1.000 15 S CB 0.404 63.593 63.200 -0.018 0.000 0.935 15 S HN 0.245 nan 8.310 nan 0.000 0.551 16 N N 1.652 120.193 118.700 -0.265 0.000 2.104 16 N HA -0.120 4.634 4.740 0.022 0.000 0.190 16 N C 1.525 176.851 175.510 -0.308 0.000 1.024 16 N CA 1.776 54.595 53.050 -0.386 0.000 0.853 16 N CB -0.747 37.266 38.487 -0.790 0.000 1.008 16 N HN 0.764 nan 8.380 nan 0.000 0.424 17 E N -0.077 119.969 120.200 -0.257 0.000 2.058 17 E HA -0.180 4.184 4.350 0.022 0.000 0.194 17 E C 1.801 178.431 176.600 0.049 0.000 0.997 17 E CA 0.945 57.184 56.400 -0.267 0.000 0.801 17 E CB -0.392 29.162 29.700 -0.244 0.000 0.746 17 E HN 0.474 nan 8.360 nan 0.000 0.450 18 Y N 1.419 121.701 120.300 -0.030 0.000 2.200 18 Y HA -0.191 4.372 4.550 0.022 0.000 0.290 18 Y C 1.791 177.690 175.900 -0.001 0.000 1.137 18 Y CA 1.619 59.711 58.100 -0.013 0.000 1.163 18 Y CB 0.130 38.576 38.460 -0.024 0.000 0.988 18 Y HN -0.128 nan 8.280 nan 0.000 0.518 19 K N -0.205 120.283 120.400 0.146 0.000 2.063 19 K HA -0.214 4.120 4.320 0.022 0.000 0.208 19 K C 2.303 179.025 176.600 0.203 0.000 1.048 19 K CA 1.316 57.690 56.287 0.145 0.000 0.928 19 K CB -0.405 32.170 32.500 0.124 0.000 0.713 19 K HN 0.408 nan 8.250 nan 0.000 0.442 20 A N 1.328 124.268 122.820 0.200 0.000 1.898 20 A HA -0.065 4.269 4.320 0.022 0.000 0.216 20 A C 2.352 180.137 177.584 0.335 0.000 1.181 20 A CA 1.673 53.943 52.037 0.387 0.000 0.620 20 A CB -0.610 18.631 19.000 0.401 0.000 0.819 20 A HN 0.333 nan 8.150 nan 0.000 0.442 21 A N -0.134 122.767 122.820 0.134 0.000 1.933 21 A HA -0.177 4.157 4.320 0.022 0.000 0.218 21 A C 1.906 179.424 177.584 -0.110 0.000 1.175 21 A CA 1.633 53.586 52.037 -0.141 0.000 0.628 21 A CB -0.520 18.003 19.000 -0.795 0.000 0.814 21 A HN 0.636 nan 8.150 nan 0.000 0.444 22 E N -0.937 119.142 120.200 -0.203 0.000 2.058 22 E HA -0.239 4.124 4.350 0.022 0.000 0.194 22 E C 2.057 178.630 176.600 -0.045 0.000 0.997 22 E CA 1.463 57.759 56.400 -0.174 0.000 0.801 22 E CB -0.281 29.318 29.700 -0.169 0.000 0.746 22 E HN 0.757 nan 8.360 nan 0.000 0.450 23 M N 0.370 119.986 119.600 0.026 0.000 2.086 23 M HA -0.196 4.298 4.480 0.022 0.000 0.261 23 M C 2.182 178.525 176.300 0.071 0.000 1.067 23 M CA 1.469 56.773 55.300 0.007 0.000 1.116 23 M CB -0.166 32.413 32.600 -0.034 0.000 1.348 23 M HN 0.108 nan 8.290 nan 0.000 0.407 24 F N 1.172 121.125 119.950 0.005 0.000 2.095 24 F HA -0.151 4.389 4.527 0.022 0.000 0.298 24 F C 2.242 178.018 175.800 -0.040 0.000 1.104 24 F CA 1.866 59.870 58.000 0.008 0.000 1.232 24 F CB -0.859 38.210 39.000 0.115 0.000 0.987 24 F HN 0.216 nan 8.300 nan 0.000 0.475 25 A N 0.098 122.835 122.820 -0.139 0.000 1.902 25 A HA -0.211 4.122 4.320 0.022 0.000 0.217 25 A C 2.342 179.813 177.584 -0.188 0.000 1.181 25 A CA 1.817 53.713 52.037 -0.236 0.000 0.623 25 A CB -0.849 18.082 19.000 -0.115 0.000 0.818 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 K N -0.266 120.060 120.400 -0.122 0.000 2.057 26 K HA -0.183 4.150 4.320 0.022 0.000 0.206 26 K C 2.081 178.619 176.600 -0.103 0.000 1.050 26 K CA 1.604 57.834 56.287 -0.095 0.000 0.935 26 K CB -0.180 32.277 32.500 -0.073 0.000 0.715 26 K HN 0.609 nan 8.250 nan 0.000 0.439 27 E N 0.096 120.228 120.200 -0.113 0.000 2.077 27 E HA -0.157 4.207 4.350 0.022 0.000 0.193 27 E C 1.850 178.370 176.600 -0.133 0.000 0.989 27 E CA 1.211 57.551 56.400 -0.100 0.000 0.800 27 E CB 0.143 29.803 29.700 -0.067 0.000 0.746 27 E HN 0.137 nan 8.360 nan 0.000 0.452 28 V N 1.506 121.278 119.914 -0.237 0.000 2.343 28 V HA -0.260 3.873 4.120 0.022 0.000 0.247 28 V C 2.529 178.542 176.094 -0.135 0.000 1.051 28 V CA 2.166 64.320 62.300 -0.243 0.000 1.036 28 V CB -0.533 31.019 31.823 -0.453 0.000 0.654 28 V HN 0.289 nan 8.190 nan 0.000 0.451 29 K N 0.122 120.450 120.400 -0.121 0.000 2.057 29 K HA -0.276 4.058 4.320 0.022 0.000 0.207 29 K C 2.176 178.750 176.600 -0.043 0.000 1.049 29 K CA 2.106 58.357 56.287 -0.060 0.000 0.931 29 K CB -0.076 32.394 32.500 -0.050 0.000 0.714 29 K HN 0.514 nan 8.250 nan 0.000 0.440 30 E N 1.033 121.201 120.200 -0.052 0.000 2.017 30 E HA -0.161 4.202 4.350 0.022 0.000 0.193 30 E C 1.590 178.171 176.600 -0.031 0.000 0.997 30 E CA 1.770 58.147 56.400 -0.038 0.000 0.804 30 E CB 0.081 29.756 29.700 -0.041 0.000 0.757 30 E HN 0.206 nan 8.360 nan 0.000 0.448 31 K N 0.045 120.422 120.400 -0.039 0.000 2.288 31 K HA -0.018 4.315 4.320 0.022 0.000 0.201 31 K C 1.941 178.528 176.600 -0.022 0.000 1.048 31 K CA 1.066 57.335 56.287 -0.030 0.000 0.956 31 K CB 0.006 32.486 32.500 -0.032 0.000 0.746 31 K HN 0.217 nan 8.250 nan 0.000 0.461 32 S N 0.567 116.253 115.700 -0.023 0.000 2.631 32 S HA -0.017 4.467 4.470 0.022 0.000 0.217 32 S C 0.271 174.878 174.600 0.011 0.000 0.958 32 S CA -0.141 58.056 58.200 -0.005 0.000 0.920 32 S CB 0.097 63.297 63.200 -0.000 0.000 0.776 32 S HN 0.134 nan 8.310 nan 0.000 0.517 33 Q N -0.038 119.763 119.800 0.002 0.000 2.475 33 Q HA -0.211 4.142 4.340 0.022 0.000 0.280 33 Q C 1.036 177.045 176.000 0.015 0.000 1.234 33 Q CA 1.006 56.813 55.803 0.006 0.000 0.873 33 Q CB -2.544 26.200 28.738 0.009 0.000 1.256 33 Q HN 1.401 nan 8.270 nan 0.000 0.475 34 G N -0.881 107.928 108.800 0.014 0.000 2.179 34 G HA2 -0.400 3.573 3.960 0.022 0.000 0.260 34 G HA3 -0.400 3.573 3.960 0.022 0.000 0.260 34 G C 0.902 175.831 174.900 0.048 0.000 0.977 34 G CA 0.767 45.881 45.100 0.022 0.000 0.641 34 G HN 0.426 nan 8.290 nan 0.000 0.533 35 K N -0.534 119.910 120.400 0.074 0.000 2.217 35 K HA 0.239 4.572 4.320 0.022 0.000 0.202 35 K C 0.946 177.683 176.600 0.229 0.000 1.051 35 K CA 0.778 57.150 56.287 0.141 0.000 0.952 35 K CB 0.180 32.792 32.500 0.187 0.000 0.736 35 K HN 0.517 nan 8.250 nan 0.000 0.453 36 I N 1.406 122.071 120.570 0.157 0.000 2.406 36 I HA 0.163 4.346 4.170 0.022 0.000 0.290 36 I C -0.718 175.450 176.117 0.084 0.000 0.999 36 I CA -0.537 60.856 61.300 0.156 0.000 1.124 36 I CB 1.877 39.924 38.000 0.078 0.000 1.289 36 I HN -0.050 nan 8.210 nan 0.000 0.441 37 E N 6.749 127.011 120.200 0.104 0.000 2.210 37 E HA 0.554 4.918 4.350 0.022 0.000 0.266 37 E C -1.088 175.575 176.600 0.104 0.000 0.883 37 E CA -0.659 55.782 56.400 0.068 0.000 0.761 37 E CB 2.903 32.641 29.700 0.064 0.000 1.156 37 E HN 0.451 nan 8.360 nan 0.000 0.412 38 I N 2.764 123.375 120.570 0.068 0.000 2.330 38 I HA 0.145 4.328 4.170 0.022 0.000 0.289 38 I C 0.130 176.318 176.117 0.120 0.000 1.001 38 I CA -0.463 60.918 61.300 0.136 0.000 1.193 38 I CB 1.294 39.338 38.000 0.072 0.000 1.345 38 I HN 0.400 nan 8.210 nan 0.000 0.461 39 S N 7.261 123.075 115.700 0.189 0.000 2.578 39 S HA 0.719 5.203 4.470 0.022 0.000 0.283 39 S C -0.541 174.141 174.600 0.136 0.000 1.195 39 S CA -0.848 57.417 58.200 0.109 0.000 1.050 39 S CB 1.413 64.677 63.200 0.106 0.000 1.012 39 S HN 0.459 nan 8.310 nan 0.000 0.511 40 L N 2.266 123.437 121.223 -0.087 0.000 2.309 40 L HA 0.447 4.801 4.340 0.022 0.000 0.282 40 L C -1.233 175.500 176.870 -0.229 0.000 1.036 40 L CA -0.822 53.992 54.840 -0.043 0.000 0.806 40 L CB 0.830 42.799 42.059 -0.150 0.000 1.220 40 L HN 0.778 nan 8.230 nan 0.000 0.429 41 Y N 3.222 123.625 120.300 0.172 0.000 2.787 41 Y HA 0.293 4.854 4.550 0.020 0.000 0.352 41 Y C -2.168 173.841 175.900 0.181 0.000 1.027 41 Y CA -1.994 56.205 58.100 0.165 0.000 1.219 41 Y CB 0.739 39.287 38.460 0.147 0.000 1.110 41 Y HN 0.389 nan 8.280 nan 0.000 0.614 42 P HA 0.128 nan 4.420 nan 0.000 0.282 42 P C 0.034 177.441 177.300 0.178 0.000 1.287 42 P CA -0.231 63.008 63.100 0.232 0.000 0.792 42 P CB 1.265 33.079 31.700 0.190 0.000 1.163 43 S N -1.952 113.846 115.700 0.164 0.000 3.635 43 S HA -0.158 4.326 4.470 0.022 0.000 0.328 43 S C 0.527 175.221 174.600 0.158 0.000 1.135 43 S CA 1.096 59.379 58.200 0.138 0.000 0.942 43 S CB -2.596 60.643 63.200 0.065 0.000 0.930 43 S HN 0.585 nan 8.310 nan 0.000 0.512 44 S N -1.197 114.616 115.700 0.188 0.000 3.561 44 S HA -0.339 4.145 4.470 0.022 0.000 0.318 44 S C 1.347 176.031 174.600 0.140 0.000 1.181 44 S CA 1.472 59.772 58.200 0.167 0.000 0.916 44 S CB -1.454 61.848 63.200 0.170 0.000 0.966 44 S HN 1.033 nan 8.310 nan 0.000 0.550 45 Q N 0.616 120.509 119.800 0.156 0.000 2.291 45 Q HA 0.046 4.400 4.340 0.022 0.000 0.205 45 Q C 1.562 177.633 176.000 0.118 0.000 0.970 45 Q CA 1.269 57.156 55.803 0.141 0.000 0.876 45 Q CB -0.265 28.578 28.738 0.176 0.000 0.935 45 Q HN 0.745 nan 8.270 nan 0.000 0.455 46 L N 0.384 121.676 121.223 0.115 0.000 2.592 46 L HA 0.376 4.729 4.340 0.022 0.000 0.227 46 L C 0.787 177.691 176.870 0.057 0.000 1.127 46 L CA 0.208 55.084 54.840 0.060 0.000 0.884 46 L CB 0.104 42.181 42.059 0.030 0.000 1.065 46 L HN 0.473 nan 8.230 nan 0.000 0.457 47 G N 0.644 109.489 108.800 0.076 0.000 2.384 47 G HA2 -0.147 3.827 3.960 0.022 0.000 0.668 47 G HA3 -0.147 3.827 3.960 0.022 0.000 0.668 47 G C -1.153 173.799 174.900 0.086 0.000 1.280 47 G CA -0.321 44.821 45.100 0.070 0.000 0.992 47 G HN 0.185 nan 8.290 nan 0.000 0.512 48 D N -0.631 119.814 120.400 0.075 0.000 2.447 48 D HA 0.363 5.017 4.640 0.022 0.000 0.265 48 D C 1.433 177.768 176.300 0.058 0.000 1.250 48 D CA 0.473 54.519 54.000 0.076 0.000 1.046 48 D CB 0.177 41.018 40.800 0.069 0.000 1.095 48 D HN 0.512 nan 8.370 nan 0.000 0.555 49 D N -0.029 120.395 120.400 0.039 0.000 2.144 49 D HA -0.230 4.423 4.640 0.022 0.000 0.199 49 D C 1.789 178.091 176.300 0.002 0.000 0.984 49 D CA 1.185 55.197 54.000 0.021 0.000 0.834 49 D CB -0.387 40.408 40.800 -0.009 0.000 0.955 49 D HN 0.423 nan 8.370 nan 0.000 0.465 50 R N 0.688 121.185 120.500 -0.005 0.000 2.083 50 R HA 0.007 4.361 4.340 0.022 0.000 0.237 50 R C 2.610 178.926 176.300 0.026 0.000 1.137 50 R CA 1.655 57.754 56.100 -0.001 0.000 0.951 50 R CB -0.534 29.757 30.300 -0.015 0.000 0.851 50 R HN 0.295 nan 8.270 nan 0.000 0.434 51 A N 1.032 123.869 122.820 0.028 0.000 1.902 51 A HA -0.165 4.169 4.320 0.022 0.000 0.217 51 A C 2.199 179.800 177.584 0.028 0.000 1.181 51 A CA 1.454 53.510 52.037 0.031 0.000 0.623 51 A CB -0.429 18.591 19.000 0.034 0.000 0.818 51 A HN 0.197 nan 8.150 nan 0.000 0.443 52 M N -1.364 118.255 119.600 0.032 0.000 2.175 52 M HA -0.083 4.410 4.480 0.022 0.000 0.264 52 M C 2.172 178.479 176.300 0.011 0.000 1.063 52 M CA 1.229 56.544 55.300 0.026 0.000 1.119 52 M CB -0.352 32.278 32.600 0.050 0.000 1.377 52 M HN 0.453 nan 8.290 nan 0.000 0.415 53 L N 0.805 122.038 121.223 0.017 0.000 2.083 53 L HA -0.175 4.178 4.340 0.022 0.000 0.209 53 L C 2.319 179.201 176.870 0.020 0.000 1.083 53 L CA 1.879 56.730 54.840 0.019 0.000 0.752 53 L CB -0.545 41.527 42.059 0.021 0.000 0.899 53 L HN 0.088 nan 8.230 nan 0.000 0.433 54 K N -0.461 119.959 120.400 0.034 0.000 2.147 54 K HA -0.173 4.160 4.320 0.022 0.000 0.205 54 K C 2.048 178.649 176.600 0.003 0.000 1.049 54 K CA 1.600 57.904 56.287 0.029 0.000 0.936 54 K CB -0.169 32.359 32.500 0.046 0.000 0.722 54 K HN 0.537 nan 8.250 nan 0.000 0.446 55 Q N -0.438 119.359 119.800 -0.004 0.000 2.119 55 Q HA -0.079 4.275 4.340 0.022 0.000 0.201 55 Q C 1.811 177.787 176.000 -0.040 0.000 0.972 55 Q CA 1.178 56.969 55.803 -0.021 0.000 0.847 55 Q CB -0.061 28.662 28.738 -0.024 0.000 0.903 55 Q HN 0.148 nan 8.270 nan 0.000 0.433 56 L N 1.079 122.274 121.223 -0.047 0.000 2.046 56 L HA -0.198 4.156 4.340 0.022 0.000 0.208 56 L C 2.282 179.117 176.870 -0.058 0.000 1.077 56 L CA 1.727 56.524 54.840 -0.072 0.000 0.747 56 L CB -0.556 41.455 42.059 -0.080 0.000 0.896 56 L HN 0.115 nan 8.230 nan 0.000 0.432 57 K N -0.368 120.007 120.400 -0.040 0.000 2.032 57 K HA -0.204 4.129 4.320 0.022 0.000 0.209 57 K C 1.447 178.026 176.600 -0.034 0.000 1.048 57 K CA 1.844 58.107 56.287 -0.041 0.000 0.927 57 K CB -0.057 32.418 32.500 -0.042 0.000 0.712 57 K HN 0.267 nan 8.250 nan 0.000 0.441 58 D N -1.046 119.337 120.400 -0.027 0.000 2.317 58 D HA 0.012 4.666 4.640 0.022 0.000 0.211 58 D C 1.097 177.381 176.300 -0.026 0.000 0.966 58 D CA 1.207 55.194 54.000 -0.021 0.000 0.876 58 D CB 0.371 41.162 40.800 -0.014 0.000 0.927 58 D HN 0.573 nan 8.370 nan 0.000 0.519 59 G N 0.354 109.131 108.800 -0.039 0.000 2.157 59 G HA2 -0.318 3.656 3.960 0.022 0.000 0.248 59 G HA3 -0.318 3.656 3.960 0.022 0.000 0.248 59 G C 1.146 176.019 174.900 -0.045 0.000 0.979 59 G CA 0.887 45.960 45.100 -0.044 0.000 0.650 59 G HN 0.427 nan 8.290 nan 0.000 0.529 60 S N -1.466 114.208 115.700 -0.043 0.000 2.528 60 S HA 0.598 5.081 4.470 0.022 0.000 0.219 60 S C 0.571 175.135 174.600 -0.060 0.000 0.985 60 S CA 0.865 59.039 58.200 -0.043 0.000 0.914 60 S CB 0.588 63.767 63.200 -0.035 0.000 0.776 60 S HN 1.242 nan 8.310 nan 0.000 0.526 61 L N 1.191 122.372 121.223 -0.071 0.000 2.381 61 L HA 0.564 4.917 4.340 0.022 0.000 0.268 61 L C -0.266 176.525 176.870 -0.132 0.000 0.997 61 L CA -0.266 54.525 54.840 -0.082 0.000 0.818 61 L CB 1.868 43.888 42.059 -0.066 0.000 1.310 61 L HN -0.105 nan 8.230 nan 0.000 0.416 62 D N 3.175 123.478 120.400 -0.161 0.000 2.201 62 D HA 0.085 4.738 4.640 0.022 0.000 0.209 62 D C -0.388 175.464 176.300 -0.746 0.000 0.961 62 D CA 1.472 55.221 54.000 -0.418 0.000 0.861 62 D CB 0.404 40.965 40.800 -0.399 0.000 0.997 62 D HN 0.271 nan 8.370 nan 0.000 0.486 63 F N -0.342 119.461 119.950 -0.244 0.000 2.588 63 F HA 0.464 5.004 4.527 0.021 0.000 0.310 63 F C 0.348 175.718 175.800 -0.717 0.000 1.082 63 F CA -0.695 56.944 58.000 -0.603 0.000 0.929 63 F CB 2.557 40.923 39.000 -1.057 0.000 1.254 63 F HN -0.398 nan 8.300 nan 0.000 0.455 64 T N 0.796 115.017 114.554 -0.555 0.000 2.762 64 T HA 0.617 4.981 4.350 0.022 0.000 0.301 64 T C -1.860 172.650 174.700 -0.317 0.000 1.299 64 T CA -0.553 61.336 62.100 -0.352 0.000 1.005 64 T CB 0.751 69.585 68.868 -0.058 0.000 1.377 64 T HN 0.202 nan 8.240 nan 0.000 0.504 65 F N 1.596 121.594 119.950 0.080 0.000 2.399 65 F HA 0.815 5.354 4.527 0.020 0.000 0.334 65 F C 0.721 176.513 175.800 -0.014 0.000 1.097 65 F CA -0.589 57.411 58.000 0.001 0.000 1.076 65 F CB 1.598 40.612 39.000 0.023 0.000 1.162 65 F HN 0.708 nan 8.300 nan 0.000 0.495 66 A N 2.367 125.308 122.820 0.203 0.000 2.556 66 A HA 0.672 5.005 4.320 0.022 0.000 0.294 66 A C -1.009 176.611 177.584 0.060 0.000 1.091 66 A CA -0.877 51.211 52.037 0.085 0.000 0.704 66 A CB 1.172 20.203 19.000 0.051 0.000 1.300 66 A HN 0.705 nan 8.150 nan 0.000 0.406 67 E N 0.417 120.608 120.200 -0.015 0.000 2.319 67 E HA 0.352 4.715 4.350 0.022 0.000 0.268 67 E C 0.535 177.152 176.600 0.028 0.000 1.050 67 E CA -0.289 56.091 56.400 -0.034 0.000 0.878 67 E CB 1.261 30.920 29.700 -0.068 0.000 1.066 67 E HN 0.579 nan 8.360 nan 0.000 0.406 68 S N 1.589 117.218 115.700 -0.120 0.000 2.370 68 S HA -0.255 4.229 4.470 0.022 0.000 0.226 68 S C 1.880 176.452 174.600 -0.046 0.000 1.033 68 S CA 1.385 59.420 58.200 -0.275 0.000 1.011 68 S CB -0.205 62.280 63.200 -1.192 0.000 0.852 68 S HN 0.673 nan 8.310 nan 0.000 0.457 69 A N 1.494 124.306 122.820 -0.014 0.000 2.019 69 A HA -0.104 4.229 4.320 0.022 0.000 0.219 69 A C 2.037 179.718 177.584 0.163 0.000 1.164 69 A CA 1.640 53.798 52.037 0.202 0.000 0.644 69 A CB -0.483 18.617 19.000 0.166 0.000 0.805 69 A HN 0.301 nan 8.150 nan 0.000 0.449 70 R N -0.767 119.753 120.500 0.034 0.000 2.193 70 R HA -0.021 4.332 4.340 0.022 0.000 0.229 70 R C 0.953 177.165 176.300 -0.146 0.000 1.110 70 R CA 1.000 57.036 56.100 -0.105 0.000 0.988 70 R CB -1.002 29.155 30.300 -0.239 0.000 0.871 70 R HN 0.506 nan 8.270 nan 0.000 0.458 71 F N 1.394 121.446 119.950 0.171 0.000 2.771 71 F HA -0.060 4.483 4.527 0.027 0.000 0.299 71 F C 2.049 178.020 175.800 0.284 0.000 1.177 71 F CA 0.877 59.055 58.000 0.298 0.000 1.450 71 F CB -0.370 38.834 39.000 0.341 0.000 1.114 71 F HN 0.259 nan 8.300 nan 0.000 0.587 72 Q N 0.423 120.408 119.800 0.308 0.000 2.297 72 Q HA -0.183 4.171 4.340 0.022 0.000 0.208 72 Q C 1.699 177.726 176.000 0.045 0.000 0.981 72 Q CA 1.454 57.399 55.803 0.237 0.000 0.876 72 Q CB -0.685 28.186 28.738 0.221 0.000 0.921 72 Q HN 0.489 nan 8.270 nan 0.000 0.446 73 L N -0.708 120.434 121.223 -0.135 0.000 2.265 73 L HA -0.087 4.266 4.340 0.022 0.000 0.215 73 L C 1.373 177.822 176.870 -0.701 0.000 1.117 73 L CA 0.986 55.554 54.840 -0.454 0.000 0.782 73 L CB -0.177 41.471 42.059 -0.684 0.000 0.914 73 L HN 0.214 nan 8.230 nan 0.000 0.441 74 F N -2.458 117.394 119.950 -0.164 0.000 2.592 74 F HA 0.130 4.670 4.527 0.022 0.000 0.280 74 F C 0.117 175.544 175.800 -0.621 0.000 1.083 74 F CA -0.409 57.304 58.000 -0.478 0.000 1.365 74 F CB 0.231 38.764 39.000 -0.779 0.000 1.100 74 F HN -0.194 nan 8.300 nan 0.000 0.633 75 Y N 0.256 120.753 120.300 0.328 0.000 2.526 75 Y HA 0.399 4.964 4.550 0.024 0.000 0.328 75 Y C -2.081 173.968 175.900 0.247 0.000 0.995 75 Y CA -3.514 54.747 58.100 0.268 0.000 1.304 75 Y CB 0.436 39.072 38.460 0.293 0.000 1.096 75 Y HN -0.161 nan 8.280 nan 0.000 0.499 76 P HA -0.207 nan 4.420 nan 0.000 0.218 76 P C 1.433 178.912 177.300 0.298 0.000 1.148 76 P CA 1.586 64.817 63.100 0.218 0.000 0.822 76 P CB 0.412 32.181 31.700 0.116 0.000 0.784 77 E N 0.253 120.620 120.200 0.277 0.000 2.265 77 E HA -0.147 4.217 4.350 0.022 0.000 0.196 77 E C 1.632 178.439 176.600 0.346 0.000 0.996 77 E CA 1.450 58.014 56.400 0.273 0.000 0.832 77 E CB -1.141 28.627 29.700 0.113 0.000 0.756 77 E HN 0.166 nan 8.360 nan 0.000 0.491 78 A N 1.407 124.531 122.820 0.506 0.000 2.216 78 A HA 0.237 4.571 4.320 0.022 0.000 0.214 78 A C 2.368 180.242 177.584 0.483 0.000 1.160 78 A CA 1.076 53.509 52.037 0.659 0.000 0.725 78 A CB -0.495 18.954 19.000 0.748 0.000 0.784 78 A HN 0.384 nan 8.150 nan 0.000 0.472 79 A N 0.290 123.317 122.820 0.345 0.000 2.024 79 A HA -0.057 4.276 4.320 0.022 0.000 0.220 79 A C 2.234 179.783 177.584 -0.057 0.000 1.164 79 A CA 1.846 54.000 52.037 0.195 0.000 0.643 79 A CB -1.253 17.889 19.000 0.237 0.000 0.806 79 A HN 1.201 nan 8.150 nan 0.000 0.451 80 V N -3.761 116.010 119.914 -0.238 0.000 2.439 80 V HA -0.294 3.839 4.120 0.022 0.000 0.253 80 V C 2.110 178.044 176.094 -0.266 0.000 1.074 80 V CA 2.178 64.192 62.300 -0.478 0.000 1.076 80 V CB -1.459 30.019 31.823 -0.574 0.000 0.664 80 V HN 0.394 nan 8.190 nan 0.000 0.461 81 F N 1.349 121.290 119.950 -0.013 0.000 2.451 81 F HA 0.316 4.857 4.527 0.023 0.000 0.299 81 F C 2.188 177.989 175.800 0.002 0.000 1.101 81 F CA 1.258 59.277 58.000 0.030 0.000 1.436 81 F CB -0.306 38.756 39.000 0.104 0.000 1.074 81 F HN 0.352 nan 8.300 nan 0.000 0.553 82 A N -0.694 122.217 122.820 0.152 0.000 2.635 82 A HA 0.352 4.686 4.320 0.022 0.000 0.279 82 A C 0.293 177.927 177.584 0.083 0.000 1.122 82 A CA -0.369 51.728 52.037 0.100 0.000 0.965 82 A CB -0.406 18.663 19.000 0.116 0.000 1.221 82 A HN 0.092 nan 8.150 nan 0.000 0.566 83 L N 1.778 123.001 121.223 0.001 0.000 2.534 83 L HA 0.153 4.507 4.340 0.022 0.000 0.271 83 L C -2.335 174.632 176.870 0.162 0.000 1.178 83 L CA -1.356 53.526 54.840 0.071 0.000 0.907 83 L CB 0.398 42.327 42.059 -0.216 0.000 1.164 83 L HN 0.081 nan 8.230 nan 0.000 0.482 84 P HA -0.004 nan 4.420 nan 0.000 0.268 84 P C -0.642 176.772 177.300 0.189 0.000 1.204 84 P CA 0.265 63.405 63.100 0.067 0.000 0.768 84 P CB 0.200 31.977 31.700 0.129 0.000 0.842 85 Y N -0.278 120.143 120.300 0.203 0.000 4.929 85 Y HA -0.270 4.294 4.550 0.024 0.000 0.253 85 Y C 1.532 177.488 175.900 0.093 0.000 0.946 85 Y CA 0.453 58.654 58.100 0.170 0.000 1.905 85 Y CB -2.709 35.890 38.460 0.231 0.000 1.400 85 Y HN 0.106 nan 8.280 nan 0.000 0.531 86 V N 0.032 120.007 119.914 0.103 0.000 2.302 86 V HA -0.117 4.016 4.120 0.022 0.000 0.243 86 V C 1.457 177.530 176.094 -0.035 0.000 1.036 86 V CA 1.288 63.547 62.300 -0.067 0.000 1.020 86 V CB -0.054 31.609 31.823 -0.266 0.000 0.657 86 V HN 0.225 nan 8.190 nan 0.000 0.453 87 I N 0.995 121.558 120.570 -0.012 0.000 2.436 87 I HA 0.060 4.243 4.170 0.022 0.000 0.289 87 I C 1.322 177.476 176.117 0.062 0.000 1.083 87 I CA 0.232 61.545 61.300 0.021 0.000 1.372 87 I CB 1.316 39.351 38.000 0.058 0.000 1.408 87 I HN 0.188 nan 8.210 nan 0.000 0.516 88 S N 5.508 121.245 115.700 0.062 0.000 2.371 88 S HA -0.052 4.432 4.470 0.022 0.000 0.224 88 S C 0.457 175.111 174.600 0.091 0.000 1.029 88 S CA 1.004 59.253 58.200 0.082 0.000 0.978 88 S CB -0.131 63.108 63.200 0.066 0.000 0.833 88 S HN 0.898 nan 8.310 nan 0.000 0.466 89 N N -1.635 117.116 118.700 0.085 0.000 3.179 89 N HA 0.141 4.894 4.740 0.022 0.000 0.250 89 N C -0.134 175.438 175.510 0.104 0.000 1.507 89 N CA -0.783 52.319 53.050 0.087 0.000 0.883 89 N CB -0.057 38.468 38.487 0.064 0.000 1.435 89 N HN -0.093 nan 8.380 nan 0.000 0.532 90 Y N 0.592 120.831 120.300 -0.103 0.000 2.274 90 Y HA -0.068 4.496 4.550 0.023 0.000 0.290 90 Y C 1.949 177.833 175.900 -0.027 0.000 1.145 90 Y CA 2.208 60.245 58.100 -0.106 0.000 1.203 90 Y CB -0.529 37.695 38.460 -0.393 0.000 0.984 90 Y HN 0.762 nan 8.280 nan 0.000 0.533 91 N N -0.040 118.605 118.700 -0.092 0.000 2.061 91 N HA -0.193 4.561 4.740 0.022 0.000 0.193 91 N C 1.737 177.188 175.510 -0.097 0.000 1.030 91 N CA 2.072 55.050 53.050 -0.121 0.000 0.856 91 N CB -0.554 37.926 38.487 -0.011 0.000 1.023 91 N HN 0.250 nan 8.380 nan 0.000 0.424 92 V N 0.583 120.480 119.914 -0.029 0.000 2.358 92 V HA -0.139 3.994 4.120 0.022 0.000 0.246 92 V C 2.413 178.516 176.094 0.015 0.000 1.047 92 V CA 1.748 64.047 62.300 -0.000 0.000 1.035 92 V CB -1.222 30.614 31.823 0.021 0.000 0.658 92 V HN 0.469 nan 8.190 nan 0.000 0.452 93 A N -0.685 122.153 122.820 0.030 0.000 1.940 93 A HA -0.311 4.023 4.320 0.022 0.000 0.219 93 A C 2.193 179.794 177.584 0.028 0.000 1.176 93 A CA 2.128 54.233 52.037 0.113 0.000 0.631 93 A CB -0.464 18.650 19.000 0.190 0.000 0.814 93 A HN 0.648 nan 8.150 nan 0.000 0.446 94 Q N -0.552 119.135 119.800 -0.187 0.000 2.046 94 Q HA -0.147 4.206 4.340 0.022 0.000 0.200 94 Q C 2.109 178.160 176.000 0.084 0.000 0.975 94 Q CA 1.638 57.384 55.803 -0.094 0.000 0.836 94 Q CB -0.198 28.375 28.738 -0.275 0.000 0.896 94 Q HN 0.650 nan 8.270 nan 0.000 0.428 95 K N 0.446 120.865 120.400 0.031 0.000 2.097 95 K HA -0.071 4.262 4.320 0.022 0.000 0.205 95 K C 2.121 178.770 176.600 0.081 0.000 1.050 95 K CA 0.923 57.249 56.287 0.065 0.000 0.938 95 K CB -0.139 32.376 32.500 0.026 0.000 0.718 95 K HN 0.126 nan 8.250 nan 0.000 0.442 96 A N 1.557 124.430 122.820 0.090 0.000 1.883 96 A HA -0.191 4.142 4.320 0.022 0.000 0.217 96 A C 2.110 179.793 177.584 0.165 0.000 1.186 96 A CA 1.378 53.487 52.037 0.121 0.000 0.624 96 A CB -0.547 18.514 19.000 0.103 0.000 0.822 96 A HN 0.230 nan 8.150 nan 0.000 0.444 97 L N -2.106 119.199 121.223 0.138 0.000 2.023 97 L HA 0.055 4.408 4.340 0.022 0.000 0.205 97 L C 1.961 178.630 176.870 -0.334 0.000 1.073 97 L CA 1.985 56.730 54.840 -0.158 0.000 0.745 97 L CB -0.583 41.173 42.059 -0.505 0.000 0.900 97 L HN 0.334 nan 8.230 nan 0.000 0.435 98 F N -1.042 118.907 119.950 -0.001 0.000 2.714 98 F HA 0.146 4.686 4.527 0.023 0.000 0.294 98 F C 1.177 176.961 175.800 -0.026 0.000 1.120 98 F CA 0.172 58.154 58.000 -0.031 0.000 1.398 98 F CB -0.001 38.977 39.000 -0.037 0.000 1.120 98 F HN 0.116 nan 8.300 nan 0.000 0.589 99 D N -0.896 119.591 120.400 0.144 0.000 2.563 99 D HA 0.111 4.764 4.640 0.022 0.000 0.237 99 D C 0.447 176.780 176.300 0.056 0.000 1.282 99 D CA 0.414 54.467 54.000 0.088 0.000 0.816 99 D CB 0.271 41.115 40.800 0.074 0.000 1.066 99 D HN 0.133 nan 8.370 nan 0.000 0.501 100 T N -2.591 111.994 114.554 0.052 0.000 2.942 100 T HA 0.343 4.706 4.350 0.022 0.000 0.289 100 T C 1.162 175.885 174.700 0.039 0.000 1.044 100 T CA -0.616 61.519 62.100 0.058 0.000 1.023 100 T CB 2.663 71.597 68.868 0.110 0.000 1.123 100 T HN -0.363 nan 8.240 nan 0.000 0.512 101 E N 0.377 120.609 120.200 0.052 0.000 2.077 101 E HA -0.054 4.309 4.350 0.022 0.000 0.193 101 E C 1.544 178.163 176.600 0.033 0.000 0.989 101 E CA 0.994 57.414 56.400 0.034 0.000 0.800 101 E CB -0.469 29.254 29.700 0.039 0.000 0.746 101 E HN 0.771 nan 8.360 nan 0.000 0.452 102 F N 1.515 121.442 119.950 -0.038 0.000 2.095 102 F HA -0.134 4.406 4.527 0.022 0.000 0.298 102 F C 2.168 177.947 175.800 -0.036 0.000 1.104 102 F CA 2.161 60.135 58.000 -0.042 0.000 1.232 102 F CB -0.741 38.227 39.000 -0.053 0.000 0.987 102 F HN -0.003 nan 8.300 nan 0.000 0.475 103 G N 0.140 108.652 108.800 -0.480 0.000 2.402 103 G HA2 -0.209 3.765 3.960 0.022 0.000 0.216 103 G HA3 -0.209 3.765 3.960 0.022 0.000 0.216 103 G C 1.727 176.399 174.900 -0.380 0.000 1.162 103 G CA 0.681 45.460 45.100 -0.536 0.000 0.777 103 G HN 0.379 nan 8.290 nan 0.000 0.539 104 K N 0.125 120.396 120.400 -0.216 0.000 2.057 104 K HA -0.100 4.233 4.320 0.022 0.000 0.207 104 K C 2.148 178.632 176.600 -0.193 0.000 1.049 104 K CA 1.426 57.621 56.287 -0.152 0.000 0.931 104 K CB -0.157 32.304 32.500 -0.065 0.000 0.714 104 K HN 0.326 nan 8.250 nan 0.000 0.440 105 D N 0.714 120.987 120.400 -0.212 0.000 2.144 105 D HA -0.166 4.488 4.640 0.022 0.000 0.200 105 D C 1.830 177.936 176.300 -0.323 0.000 0.978 105 D CA 0.543 54.415 54.000 -0.214 0.000 0.833 105 D CB 0.066 40.773 40.800 -0.155 0.000 0.961 105 D HN -0.015 nan 8.370 nan 0.000 0.470 106 L N 0.495 121.449 121.223 -0.448 0.000 2.012 106 L HA -0.096 4.258 4.340 0.022 0.000 0.210 106 L C 2.068 178.674 176.870 -0.441 0.000 1.073 106 L CA 1.602 56.132 54.840 -0.517 0.000 0.748 106 L CB -0.604 41.105 42.059 -0.583 0.000 0.891 106 L HN 0.226 nan 8.230 nan 0.000 0.431 107 I N -0.659 119.686 120.570 -0.375 0.000 2.226 107 I HA -0.336 3.847 4.170 0.022 0.000 0.245 107 I C 2.442 178.418 176.117 -0.234 0.000 1.100 107 I CA 1.464 62.580 61.300 -0.307 0.000 1.374 107 I CB -0.439 37.420 38.000 -0.234 0.000 1.057 107 I HN 0.254 nan 8.210 nan 0.000 0.413 108 K N 0.874 121.154 120.400 -0.199 0.000 2.063 108 K HA -0.195 4.138 4.320 0.022 0.000 0.208 108 K C 2.140 178.645 176.600 -0.159 0.000 1.048 108 K CA 1.398 57.596 56.287 -0.148 0.000 0.928 108 K CB -0.150 32.279 32.500 -0.118 0.000 0.713 108 K HN 0.301 nan 8.250 nan 0.000 0.442 109 K N 0.475 120.737 120.400 -0.230 0.000 2.097 109 K HA -0.047 4.286 4.320 0.022 0.000 0.205 109 K C 2.168 178.694 176.600 -0.125 0.000 1.050 109 K CA 1.293 57.451 56.287 -0.214 0.000 0.938 109 K CB -0.094 32.108 32.500 -0.496 0.000 0.718 109 K HN 0.114 nan 8.250 nan 0.000 0.442 110 M N 0.933 120.413 119.600 -0.199 0.000 2.106 110 M HA -0.227 4.266 4.480 0.022 0.000 0.259 110 M C 1.906 178.136 176.300 -0.117 0.000 1.068 110 M CA 1.628 56.822 55.300 -0.178 0.000 1.100 110 M CB -0.318 32.056 32.600 -0.377 0.000 1.351 110 M HN 0.109 nan 8.290 nan 0.000 0.404 111 D N 0.418 120.747 120.400 -0.119 0.000 2.077 111 D HA -0.171 4.482 4.640 0.022 0.000 0.196 111 D C 1.884 178.151 176.300 -0.055 0.000 0.986 111 D CA 1.513 55.465 54.000 -0.080 0.000 0.829 111 D CB -0.075 40.682 40.800 -0.073 0.000 0.983 111 D HN 0.226 nan 8.370 nan 0.000 0.453 112 K N -0.389 119.981 120.400 -0.051 0.000 2.026 112 K HA -0.132 4.202 4.320 0.022 0.000 0.208 112 K C 1.183 177.771 176.600 -0.020 0.000 1.048 112 K CA 1.741 58.010 56.287 -0.030 0.000 0.929 112 K CB 0.064 32.547 32.500 -0.028 0.000 0.713 112 K HN 0.087 nan 8.250 nan 0.000 0.439 113 D N -0.057 120.335 120.400 -0.012 0.000 2.262 113 D HA 0.017 4.670 4.640 0.022 0.000 0.212 113 D C 1.581 177.837 176.300 -0.073 0.000 0.964 113 D CA 0.788 54.784 54.000 -0.007 0.000 0.875 113 D CB 0.317 41.162 40.800 0.075 0.000 0.996 113 D HN 0.231 nan 8.370 nan 0.000 0.497 114 L N -0.568 120.600 121.223 -0.092 0.000 2.766 114 L HA 0.325 4.679 4.340 0.022 0.000 0.242 114 L C 1.059 177.878 176.870 -0.085 0.000 1.136 114 L CA 0.073 54.825 54.840 -0.147 0.000 0.933 114 L CB 0.490 42.442 42.059 -0.178 0.000 1.241 114 L HN 0.020 nan 8.230 nan 0.000 0.522 115 G N 1.413 110.174 108.800 -0.064 0.000 2.249 115 G HA2 -0.234 3.740 3.960 0.022 0.000 0.273 115 G HA3 -0.234 3.740 3.960 0.022 0.000 0.273 115 G C -0.117 174.749 174.900 -0.057 0.000 1.036 115 G CA 0.309 45.378 45.100 -0.051 0.000 0.824 115 G HN 0.154 nan 8.290 nan 0.000 0.504 116 V N -0.210 119.666 119.914 -0.063 0.000 2.680 116 V HA 0.728 4.861 4.120 0.022 0.000 0.309 116 V C 0.345 176.376 176.094 -0.105 0.000 1.052 116 V CA -0.424 61.830 62.300 -0.076 0.000 0.908 116 V CB 2.240 34.047 31.823 -0.028 0.000 1.001 116 V HN 0.274 nan 8.190 nan 0.000 0.431 117 T N 5.127 119.591 114.554 -0.150 0.000 2.771 117 T HA 0.472 4.835 4.350 0.022 0.000 0.281 117 T C -0.351 174.249 174.700 -0.167 0.000 0.982 117 T CA -0.218 61.770 62.100 -0.187 0.000 0.978 117 T CB 1.109 69.781 68.868 -0.327 0.000 0.930 117 T HN 0.488 nan 8.240 nan 0.000 0.447 118 L N 5.362 126.516 121.223 -0.115 0.000 2.325 118 L HA 0.324 4.677 4.340 0.022 0.000 0.284 118 L C 0.728 177.588 176.870 -0.016 0.000 1.089 118 L CA -0.238 54.572 54.840 -0.051 0.000 0.836 118 L CB 0.214 42.239 42.059 -0.058 0.000 1.184 118 L HN 0.752 nan 8.230 nan 0.000 0.444 119 L N 3.440 124.667 121.223 0.007 0.000 2.168 119 L HA 0.148 4.501 4.340 0.022 0.000 0.203 119 L C 0.640 177.538 176.870 0.047 0.000 1.078 119 L CA 0.422 55.269 54.840 0.012 0.000 0.780 119 L CB -0.039 42.029 42.059 0.015 0.000 0.939 119 L HN 0.764 nan 8.230 nan 0.000 0.451 120 S N -1.814 113.951 115.700 0.108 0.000 2.578 120 S HA 0.327 4.810 4.470 0.022 0.000 0.272 120 S C -1.219 173.524 174.600 0.238 0.000 1.145 120 S CA -0.897 57.365 58.200 0.104 0.000 0.835 120 S CB 2.200 65.335 63.200 -0.108 0.000 1.104 120 S HN 0.110 nan 8.310 nan 0.000 0.458 121 Q N 0.709 120.666 119.800 0.261 0.000 2.340 121 Q HA 0.735 5.089 4.340 0.022 0.000 0.268 121 Q C -1.089 175.052 176.000 0.236 0.000 1.031 121 Q CA -0.912 55.055 55.803 0.273 0.000 0.804 121 Q CB 1.953 30.904 28.738 0.356 0.000 1.286 121 Q HN 1.137 nan 8.270 nan 0.000 0.448 122 A N 2.931 125.814 122.820 0.105 0.000 2.350 122 A HA 0.512 4.845 4.320 0.022 0.000 0.318 122 A C -1.834 175.635 177.584 -0.192 0.000 1.132 122 A CA -0.568 51.418 52.037 -0.085 0.000 0.811 122 A CB 0.892 19.533 19.000 -0.599 0.000 1.313 122 A HN 0.765 nan 8.150 nan 0.000 0.454 123 Y N 0.690 120.533 120.300 -0.762 0.000 2.319 123 Y HA 0.378 4.942 4.550 0.024 0.000 0.328 123 Y C 0.472 175.875 175.900 -0.828 0.000 1.133 123 Y CA -0.222 57.265 58.100 -1.022 0.000 1.265 123 Y CB 0.959 38.615 38.460 -1.339 0.000 1.218 123 Y HN 0.706 nan 8.280 nan 0.000 0.508 124 N N 3.033 120.982 118.700 -1.250 0.000 2.351 124 N HA 0.374 5.128 4.740 0.022 0.000 0.254 124 N C -0.647 173.897 175.510 -1.610 0.000 1.241 124 N CA 0.627 52.602 53.050 -1.793 0.000 0.883 124 N CB 0.391 38.338 38.487 -0.899 0.000 1.202 124 N HN 1.053 nan 8.380 nan 0.000 0.512 125 G N -0.564 107.122 108.800 -1.856 0.000 2.699 125 G HA2 -0.182 3.792 3.960 0.022 0.000 0.686 125 G HA3 -0.182 3.792 3.960 0.022 0.000 0.686 125 G C -0.778 173.870 174.900 -0.419 0.000 1.301 125 G CA -0.746 43.806 45.100 -0.913 0.000 0.816 125 G HN 0.090 nan 8.290 nan 0.000 0.595 126 T N 1.988 116.489 114.554 -0.089 0.000 2.771 126 T HA 0.573 4.937 4.350 0.022 0.000 0.281 126 T C 0.834 175.464 174.700 -0.116 0.000 0.982 126 T CA -0.560 61.513 62.100 -0.046 0.000 0.978 126 T CB 0.882 69.793 68.868 0.070 0.000 0.930 126 T HN 0.657 nan 8.240 nan 0.000 0.447 127 R N 2.814 123.152 120.500 -0.271 0.000 2.491 127 R HA 0.327 4.681 4.340 0.022 0.000 0.283 127 R C 0.271 176.382 176.300 -0.315 0.000 1.072 127 R CA -0.546 55.356 56.100 -0.330 0.000 1.048 127 R CB 0.448 30.419 30.300 -0.547 0.000 0.983 127 R HN 0.511 nan 8.270 nan 0.000 0.450 128 Q N 0.656 120.448 119.800 -0.013 0.000 2.552 128 Q HA 0.421 4.774 4.340 0.022 0.000 0.289 128 Q C -0.673 175.463 176.000 0.227 0.000 1.097 128 Q CA -0.709 55.167 55.803 0.122 0.000 0.812 128 Q CB 2.274 31.059 28.738 0.078 0.000 1.460 128 Q HN 0.483 nan 8.270 nan 0.000 0.452 129 T N 1.485 116.150 114.554 0.185 0.000 2.815 129 T HA 0.479 4.842 4.350 0.022 0.000 0.289 129 T C -0.199 174.563 174.700 0.103 0.000 1.000 129 T CA -0.603 61.599 62.100 0.172 0.000 0.958 129 T CB 1.020 70.006 68.868 0.196 0.000 0.944 129 T HN 0.644 nan 8.240 nan 0.000 0.442 130 T N 0.357 114.959 114.554 0.080 0.000 2.943 130 T HA 0.862 5.226 4.350 0.022 0.000 0.284 130 T C -0.032 174.698 174.700 0.050 0.000 1.015 130 T CA -0.700 61.433 62.100 0.054 0.000 1.042 130 T CB 1.399 70.284 68.868 0.029 0.000 1.055 130 T HN 0.688 nan 8.240 nan 0.000 0.500 131 S N 0.626 116.377 115.700 0.084 0.000 2.636 131 S HA 0.398 4.882 4.470 0.022 0.000 0.268 131 S C -0.032 174.664 174.600 0.161 0.000 1.159 131 S CA -0.714 57.527 58.200 0.068 0.000 0.815 131 S CB 0.988 64.202 63.200 0.024 0.000 1.130 131 S HN 0.848 nan 8.310 nan 0.000 0.471 132 N N -0.037 118.723 118.700 0.100 0.000 2.280 132 N HA 0.140 4.894 4.740 0.022 0.000 0.192 132 N C 0.162 175.765 175.510 0.155 0.000 1.109 132 N CA -0.344 52.806 53.050 0.167 0.000 0.855 132 N CB -0.239 38.281 38.487 0.055 0.000 0.974 132 N HN 0.814 nan 8.380 nan 0.000 0.482 133 R N -1.806 118.613 120.500 -0.134 0.000 2.774 133 R HA 0.775 5.128 4.340 0.022 0.000 0.272 133 R C -1.175 174.475 176.300 -1.085 0.000 1.000 133 R CA -1.031 54.672 56.100 -0.661 0.000 0.906 133 R CB 0.879 30.987 30.300 -0.320 0.000 1.227 133 R HN -0.075 nan 8.270 nan 0.000 0.468 134 A N 2.246 124.143 122.820 -1.539 0.000 2.511 134 A HA 0.291 4.624 4.320 0.022 0.000 0.242 134 A C 0.037 177.418 177.584 -0.339 0.000 1.069 134 A CA -0.231 51.259 52.037 -0.912 0.000 0.763 134 A CB -0.197 18.491 19.000 -0.520 0.000 1.001 134 A HN 0.629 nan 8.150 nan 0.000 0.498 135 I N 3.081 123.569 120.570 -0.136 0.000 2.361 135 I HA 0.132 4.315 4.170 0.022 0.000 0.282 135 I C 0.429 176.567 176.117 0.035 0.000 1.075 135 I CA -0.025 61.264 61.300 -0.018 0.000 1.205 135 I CB 0.520 38.554 38.000 0.057 0.000 1.406 135 I HN 0.820 nan 8.210 nan 0.000 0.481 136 N N 2.526 121.242 118.700 0.026 0.000 2.415 136 N HA -0.001 4.753 4.740 0.022 0.000 0.176 136 N C 0.256 175.825 175.510 0.098 0.000 1.042 136 N CA 0.104 53.188 53.050 0.058 0.000 0.902 136 N CB 0.380 38.887 38.487 0.033 0.000 0.986 136 N HN 0.638 nan 8.380 nan 0.000 0.447 137 S N -1.414 114.356 115.700 0.117 0.000 2.643 137 S HA 0.261 4.745 4.470 0.022 0.000 0.270 137 S C 0.481 175.182 174.600 0.169 0.000 1.166 137 S CA -0.882 57.418 58.200 0.167 0.000 0.815 137 S CB 0.603 63.854 63.200 0.084 0.000 1.139 137 S HN 0.022 nan 8.310 nan 0.000 0.472 138 I N 1.147 121.772 120.570 0.091 0.000 2.315 138 I HA -0.147 4.036 4.170 0.022 0.000 0.251 138 I C 2.523 178.529 176.117 -0.185 0.000 1.125 138 I CA 1.888 63.014 61.300 -0.291 0.000 1.392 138 I CB -0.612 37.073 38.000 -0.526 0.000 1.065 138 I HN 0.861 nan 8.210 nan 0.000 0.424 139 A N 0.066 122.832 122.820 -0.091 0.000 1.978 139 A HA -0.268 4.065 4.320 0.022 0.000 0.220 139 A C 1.896 179.433 177.584 -0.078 0.000 1.170 139 A CA 2.109 54.096 52.037 -0.082 0.000 0.636 139 A CB -0.641 18.327 19.000 -0.052 0.000 0.810 139 A HN 0.495 nan 8.150 nan 0.000 0.448 140 D N -0.509 119.859 120.400 -0.053 0.000 2.310 140 D HA -0.079 4.574 4.640 0.022 0.000 0.212 140 D C 1.655 177.914 176.300 -0.068 0.000 0.965 140 D CA 0.747 54.713 54.000 -0.057 0.000 0.879 140 D CB -0.152 40.620 40.800 -0.046 0.000 0.921 140 D HN 0.359 nan 8.370 nan 0.000 0.510 141 M N 0.362 119.911 119.600 -0.085 0.000 2.394 141 M HA -0.031 4.463 4.480 0.022 0.000 0.264 141 M C 0.933 177.154 176.300 -0.131 0.000 1.073 141 M CA 0.393 55.625 55.300 -0.114 0.000 1.111 141 M CB -0.706 31.785 32.600 -0.181 0.000 1.401 141 M HN -0.234 nan 8.290 nan 0.000 0.448 142 K N 1.473 121.798 120.400 -0.126 0.000 2.436 142 K HA 0.249 4.583 4.320 0.022 0.000 0.282 142 K C 1.044 177.584 176.600 -0.101 0.000 1.044 142 K CA 1.066 57.282 56.287 -0.119 0.000 1.028 142 K CB -0.321 32.117 32.500 -0.105 0.000 0.919 142 K HN 0.478 nan 8.250 nan 0.000 0.474 143 G N 3.250 111.987 108.800 -0.104 0.000 2.168 143 G HA2 -0.310 3.664 3.960 0.022 0.000 0.263 143 G HA3 -0.310 3.664 3.960 0.022 0.000 0.263 143 G C -0.107 174.743 174.900 -0.083 0.000 0.977 143 G CA 0.330 45.376 45.100 -0.089 0.000 0.659 143 G HN 0.607 nan 8.290 nan 0.000 0.533 144 L N 0.932 122.102 121.223 -0.089 0.000 2.462 144 L HA 0.453 4.806 4.340 0.022 0.000 0.272 144 L C 0.770 177.596 176.870 -0.074 0.000 1.166 144 L CA 0.202 54.996 54.840 -0.077 0.000 0.880 144 L CB 0.324 42.338 42.059 -0.074 0.000 1.142 144 L HN 0.172 nan 8.230 nan 0.000 0.473 145 K N 6.161 126.523 120.400 -0.063 0.000 2.220 145 K HA 0.229 4.562 4.320 0.022 0.000 0.283 145 K C -0.918 175.650 176.600 -0.054 0.000 1.098 145 K CA -0.324 55.928 56.287 -0.058 0.000 0.928 145 K CB 0.199 32.668 32.500 -0.053 0.000 1.214 145 K HN 0.387 nan 8.250 nan 0.000 0.442 146 L N 3.853 125.045 121.223 -0.052 0.000 2.276 146 L HA 0.219 4.572 4.340 0.022 0.000 0.286 146 L C -0.049 176.808 176.870 -0.022 0.000 1.024 146 L CA -0.452 54.367 54.840 -0.035 0.000 0.826 146 L CB 0.712 42.751 42.059 -0.034 0.000 1.211 146 L HN 0.416 nan 8.230 nan 0.000 0.422 147 R N 4.355 124.838 120.500 -0.028 0.000 2.570 147 R HA 0.370 4.723 4.340 0.022 0.000 0.277 147 R C -1.158 175.160 176.300 0.030 0.000 1.039 147 R CA 0.240 56.331 56.100 -0.015 0.000 1.065 147 R CB 0.427 30.698 30.300 -0.049 0.000 0.964 147 R HN 0.573 nan 8.270 nan 0.000 0.428 148 V N 1.958 121.899 119.914 0.046 0.000 3.040 148 V HA 0.659 4.793 4.120 0.022 0.000 0.312 148 V C -2.500 173.642 176.094 0.080 0.000 1.115 148 V CA -2.497 59.851 62.300 0.079 0.000 0.998 148 V CB 2.037 33.907 31.823 0.079 0.000 1.042 148 V HN 0.696 nan 8.190 nan 0.000 0.433 149 P HA 0.104 nan 4.420 nan 0.000 0.271 149 P C -0.642 176.691 177.300 0.056 0.000 1.233 149 P CA -0.077 63.072 63.100 0.082 0.000 0.789 149 P CB 0.441 32.181 31.700 0.066 0.000 0.951 150 N N 0.175 118.901 118.700 0.043 0.000 2.739 150 N HA 0.372 5.125 4.740 0.022 0.000 0.266 150 N C -1.173 174.348 175.510 0.017 0.000 1.168 150 N CA -0.104 52.962 53.050 0.027 0.000 1.055 150 N CB -1.147 37.351 38.487 0.018 0.000 1.393 150 N HN 0.383 nan 8.380 nan 0.000 0.514 151 A N 1.040 123.878 122.820 0.030 0.000 2.459 151 A HA 0.695 5.029 4.320 0.022 0.000 0.296 151 A C 0.808 178.428 177.584 0.059 0.000 1.039 151 A CA -0.346 51.712 52.037 0.035 0.000 0.698 151 A CB 0.914 19.936 19.000 0.036 0.000 1.261 151 A HN 0.397 nan 8.150 nan 0.000 0.405 152 A N 1.365 124.230 122.820 0.074 0.000 1.940 152 A HA -0.056 4.277 4.320 0.022 0.000 0.219 152 A C 2.085 179.746 177.584 0.128 0.000 1.176 152 A CA 2.850 54.950 52.037 0.104 0.000 0.631 152 A CB -1.101 17.984 19.000 0.142 0.000 0.814 152 A HN 1.472 nan 8.150 nan 0.000 0.446 153 T N -1.250 113.401 114.554 0.162 0.000 2.857 153 T HA -0.108 4.256 4.350 0.022 0.000 0.266 153 T C 1.506 176.293 174.700 0.144 0.000 1.048 153 T CA 1.506 63.727 62.100 0.202 0.000 1.139 153 T CB -0.560 68.436 68.868 0.214 0.000 0.874 153 T HN 0.544 nan 8.240 nan 0.000 0.455 154 N N 1.411 120.187 118.700 0.127 0.000 2.216 154 N HA 0.191 4.945 4.740 0.022 0.000 0.183 154 N C 1.749 177.339 175.510 0.134 0.000 1.017 154 N CA 0.490 53.633 53.050 0.156 0.000 0.861 154 N CB -0.523 38.043 38.487 0.131 0.000 0.986 154 N HN 0.249 nan 8.380 nan 0.000 0.428 155 L N 0.390 121.654 121.223 0.069 0.000 2.042 155 L HA -0.172 4.181 4.340 0.022 0.000 0.210 155 L C 2.346 179.201 176.870 -0.025 0.000 1.076 155 L CA 1.297 56.150 54.840 0.020 0.000 0.749 155 L CB -0.470 41.597 42.059 0.013 0.000 0.893 155 L HN 0.233 nan 8.230 nan 0.000 0.432 156 A N -0.950 121.828 122.820 -0.069 0.000 1.898 156 A HA -0.277 4.057 4.320 0.022 0.000 0.216 156 A C 2.175 179.724 177.584 -0.058 0.000 1.181 156 A CA 1.441 53.353 52.037 -0.208 0.000 0.620 156 A CB -0.923 17.527 19.000 -0.917 0.000 0.819 156 A HN 0.481 nan 8.150 nan 0.000 0.442 157 Y N 1.026 121.269 120.300 -0.095 0.000 2.069 157 Y HA -0.268 4.295 4.550 0.021 0.000 0.278 157 Y C 2.602 178.488 175.900 -0.024 0.000 1.175 157 Y CA 1.747 59.837 58.100 -0.018 0.000 1.134 157 Y CB -0.786 37.671 38.460 -0.005 0.000 0.965 157 Y HN 0.303 nan 8.280 nan 0.000 0.498 158 A N 0.422 123.102 122.820 -0.232 0.000 1.877 158 A HA -0.232 4.102 4.320 0.022 0.000 0.216 158 A C 2.368 179.781 177.584 -0.285 0.000 1.186 158 A CA 2.078 53.915 52.037 -0.334 0.000 0.620 158 A CB -0.900 18.018 19.000 -0.137 0.000 0.822 158 A HN 0.590 nan 8.150 nan 0.000 0.443 159 K N -1.592 118.678 120.400 -0.216 0.000 2.002 159 K HA -0.191 4.142 4.320 0.022 0.000 0.209 159 K C 1.813 178.202 176.600 -0.352 0.000 1.048 159 K CA 1.916 58.027 56.287 -0.293 0.000 0.930 159 K CB -0.400 31.883 32.500 -0.362 0.000 0.714 159 K HN 0.511 nan 8.250 nan 0.000 0.438 160 Y N 0.470 120.635 120.300 -0.225 0.000 2.373 160 Y HA -0.119 4.444 4.550 0.022 0.000 0.293 160 Y C 2.011 177.785 175.900 -0.210 0.000 1.129 160 Y CA 0.967 58.959 58.100 -0.180 0.000 1.226 160 Y CB 0.065 38.444 38.460 -0.136 0.000 1.000 160 Y HN 0.051 nan 8.280 nan 0.000 0.549 161 V N -3.264 116.528 119.914 -0.202 0.000 3.461 161 V HA 0.358 4.492 4.120 0.022 0.000 0.267 161 V C 1.625 177.538 176.094 -0.302 0.000 1.186 161 V CA 1.031 63.140 62.300 -0.318 0.000 1.154 161 V CB -0.496 31.033 31.823 -0.489 0.000 0.802 161 V HN 0.460 nan 8.190 nan 0.000 0.474 162 G N -0.661 107.987 108.800 -0.254 0.000 2.179 162 G HA2 -0.023 3.950 3.960 0.022 0.000 0.220 162 G HA3 -0.023 3.950 3.960 0.022 0.000 0.220 162 G C 0.367 175.150 174.900 -0.195 0.000 0.990 162 G CA 0.125 45.097 45.100 -0.213 0.000 0.646 162 G HN 1.493 nan 8.290 nan 0.000 0.517 163 A N -0.173 122.516 122.820 -0.218 0.000 2.259 163 A HA 0.815 5.148 4.320 0.022 0.000 0.278 163 A C 0.825 178.318 177.584 -0.151 0.000 1.107 163 A CA 0.798 52.729 52.037 -0.177 0.000 0.828 163 A CB 0.984 19.867 19.000 -0.195 0.000 1.111 163 A HN 1.517 nan 8.150 nan 0.000 0.498 164 S N 1.468 117.098 115.700 -0.117 0.000 2.532 164 S HA 0.552 5.035 4.470 0.022 0.000 0.318 164 S C -2.692 171.860 174.600 -0.080 0.000 1.083 164 S CA -1.662 56.479 58.200 -0.097 0.000 1.131 164 S CB 0.390 63.541 63.200 -0.081 0.000 0.973 164 S HN 0.494 nan 8.310 nan 0.000 0.468 165 P HA 0.292 nan 4.420 nan 0.000 0.279 165 P C -0.877 176.400 177.300 -0.038 0.000 1.239 165 P CA -0.339 62.730 63.100 -0.052 0.000 0.789 165 P CB 0.947 32.618 31.700 -0.048 0.000 0.933 166 T N 4.438 118.977 114.554 -0.025 0.000 2.892 166 T HA 0.363 4.727 4.350 0.022 0.000 0.311 166 T C -2.544 172.155 174.700 -0.002 0.000 1.033 166 T CA -1.526 60.563 62.100 -0.018 0.000 0.991 166 T CB 0.900 69.754 68.868 -0.024 0.000 0.981 166 T HN 0.315 nan 8.240 nan 0.000 0.457 167 P HA 0.368 nan 4.420 nan 0.000 0.271 167 P C -0.602 176.712 177.300 0.023 0.000 1.216 167 P CA -0.408 62.704 63.100 0.020 0.000 0.771 167 P CB 0.595 32.305 31.700 0.017 0.000 0.864 168 M N 0.682 120.306 119.600 0.041 0.000 2.643 168 M HA 0.716 5.209 4.480 0.022 0.000 0.276 168 M C -1.484 174.867 176.300 0.085 0.000 1.200 168 M CA -1.207 54.122 55.300 0.049 0.000 0.863 168 M CB 1.872 34.492 32.600 0.033 0.000 1.711 168 M HN 0.208 nan 8.290 nan 0.000 0.492 169 A N 1.285 124.161 122.820 0.093 0.000 2.483 169 A HA 0.350 4.683 4.320 0.022 0.000 0.238 169 A C 0.330 178.041 177.584 0.212 0.000 1.070 169 A CA -0.267 51.854 52.037 0.140 0.000 0.770 169 A CB -0.164 18.906 19.000 0.117 0.000 1.008 169 A HN 0.875 nan 8.150 nan 0.000 0.497 170 F N 2.220 122.223 119.950 0.089 0.000 2.120 170 F HA -0.184 4.354 4.527 0.018 0.000 0.300 170 F C 2.417 178.310 175.800 0.156 0.000 1.095 170 F CA 2.524 60.606 58.000 0.136 0.000 1.249 170 F CB -0.320 38.758 39.000 0.131 0.000 0.995 170 F HN 0.479 nan 8.300 nan 0.000 0.480 171 S N -0.344 115.463 115.700 0.178 0.000 2.469 171 S HA -0.153 4.330 4.470 0.022 0.000 0.238 171 S C 1.669 176.292 174.600 0.038 0.000 0.998 171 S CA 1.195 59.427 58.200 0.054 0.000 0.957 171 S CB -0.371 62.883 63.200 0.090 0.000 0.764 171 S HN 0.531 nan 8.310 nan 0.000 0.514 172 E N 0.283 120.519 120.200 0.059 0.000 2.474 172 E HA 0.051 4.414 4.350 0.022 0.000 0.194 172 E C 1.657 178.277 176.600 0.034 0.000 1.041 172 E CA 0.129 56.558 56.400 0.048 0.000 0.874 172 E CB 0.141 29.868 29.700 0.045 0.000 0.914 172 E HN 0.304 nan 8.360 nan 0.000 0.498 173 V N 0.862 120.788 119.914 0.020 0.000 2.307 173 V HA -0.280 3.854 4.120 0.022 0.000 0.245 173 V C 2.063 178.104 176.094 -0.089 0.000 1.045 173 V CA 1.730 63.982 62.300 -0.080 0.000 1.024 173 V CB -0.651 31.063 31.823 -0.183 0.000 0.651 173 V HN 0.303 nan 8.190 nan 0.000 0.449 174 Y N 0.527 120.824 120.300 -0.005 0.000 2.069 174 Y HA -0.337 4.223 4.550 0.016 0.000 0.278 174 Y C 2.336 178.221 175.900 -0.025 0.000 1.175 174 Y CA 2.325 60.456 58.100 0.052 0.000 1.134 174 Y CB -0.214 38.314 38.460 0.112 0.000 0.965 174 Y HN 0.232 nan 8.280 nan 0.000 0.498 175 L N 0.428 121.756 121.223 0.175 0.000 2.056 175 L HA -0.058 4.296 4.340 0.022 0.000 0.207 175 L C 2.430 179.283 176.870 -0.029 0.000 1.078 175 L CA 2.034 56.927 54.840 0.088 0.000 0.749 175 L CB -1.259 40.855 42.059 0.092 0.000 0.901 175 L HN 0.276 nan 8.230 nan 0.000 0.433 176 A N -0.511 122.280 122.820 -0.048 0.000 1.933 176 A HA -0.159 4.174 4.320 0.022 0.000 0.218 176 A C 2.223 179.734 177.584 -0.121 0.000 1.175 176 A CA 2.030 54.023 52.037 -0.074 0.000 0.628 176 A CB -0.831 18.127 19.000 -0.070 0.000 0.814 176 A HN 0.517 nan 8.150 nan 0.000 0.444 177 L N -1.227 119.880 121.223 -0.193 0.000 2.072 177 L HA -0.170 4.184 4.340 0.022 0.000 0.205 177 L C 2.834 179.574 176.870 -0.217 0.000 1.079 177 L CA 1.558 56.261 54.840 -0.229 0.000 0.752 177 L CB -0.561 41.299 42.059 -0.332 0.000 0.906 177 L HN 0.560 nan 8.230 nan 0.000 0.436 178 Q N 0.328 119.968 119.800 -0.266 0.000 2.084 178 Q HA -0.203 4.151 4.340 0.022 0.000 0.202 178 Q C 1.966 177.903 176.000 -0.105 0.000 0.978 178 Q CA 2.228 57.902 55.803 -0.215 0.000 0.844 178 Q CB 0.026 28.645 28.738 -0.199 0.000 0.898 178 Q HN 0.575 nan 8.270 nan 0.000 0.426 179 T N -2.200 112.307 114.554 -0.078 0.000 3.129 179 T HA 0.070 4.434 4.350 0.022 0.000 0.251 179 T C 0.480 175.151 174.700 -0.048 0.000 1.117 179 T CA 0.391 62.463 62.100 -0.047 0.000 1.034 179 T CB -0.028 68.821 68.868 -0.030 0.000 0.968 179 T HN 0.378 nan 8.240 nan 0.000 0.526 180 N N 0.612 119.273 118.700 -0.065 0.000 2.714 180 N HA -0.229 4.524 4.740 0.022 0.000 0.250 180 N C 1.119 176.600 175.510 -0.049 0.000 1.117 180 N CA 0.755 53.771 53.050 -0.057 0.000 0.719 180 N CB -1.392 37.070 38.487 -0.042 0.000 1.081 180 N HN 0.708 nan 8.380 nan 0.000 0.557 181 A N -0.375 122.415 122.820 -0.050 0.000 1.972 181 A HA 0.055 4.388 4.320 0.022 0.000 0.219 181 A C 1.238 178.792 177.584 -0.049 0.000 1.169 181 A CA 1.867 53.878 52.037 -0.043 0.000 0.635 181 A CB 0.122 19.100 19.000 -0.037 0.000 0.810 181 A HN 0.474 nan 8.150 nan 0.000 0.446 182 V N -5.022 114.855 119.914 -0.062 0.000 3.074 182 V HA 0.580 4.714 4.120 0.022 0.000 0.314 182 V C -0.297 175.755 176.094 -0.070 0.000 1.117 182 V CA -0.590 61.671 62.300 -0.065 0.000 1.014 182 V CB 1.762 33.542 31.823 -0.072 0.000 1.057 182 V HN 0.105 nan 8.190 nan 0.000 0.438 183 D N 0.926 121.288 120.400 -0.063 0.000 2.366 183 D HA 0.420 5.074 4.640 0.022 0.000 0.205 183 D C 0.693 176.960 176.300 -0.054 0.000 1.022 183 D CA 1.562 55.529 54.000 -0.054 0.000 0.868 183 D CB 1.352 42.122 40.800 -0.050 0.000 0.953 183 D HN 1.038 nan 8.370 nan 0.000 0.514 184 G N -0.051 108.710 108.800 -0.066 0.000 2.554 184 G HA2 0.469 4.442 3.960 0.022 0.000 0.306 184 G HA3 0.469 4.442 3.960 0.022 0.000 0.306 184 G C -1.737 173.113 174.900 -0.083 0.000 1.320 184 G CA -0.606 44.455 45.100 -0.064 0.000 0.800 184 G HN 0.093 nan 8.290 nan 0.000 0.481 185 Q N -1.514 118.248 119.800 -0.065 0.000 2.814 185 Q HA 0.764 5.117 4.340 0.022 0.000 0.322 185 Q C -1.570 174.470 176.000 0.067 0.000 0.888 185 Q CA -0.910 54.868 55.803 -0.043 0.000 0.768 185 Q CB 1.529 30.145 28.738 -0.203 0.000 1.443 185 Q HN 0.778 nan 8.270 nan 0.000 0.497 186 E N -0.039 120.240 120.200 0.132 0.000 2.304 186 E HA 0.783 5.147 4.350 0.022 0.000 0.277 186 E C -1.423 175.304 176.600 0.212 0.000 0.898 186 E CA -0.460 56.069 56.400 0.215 0.000 0.764 186 E CB 1.638 31.517 29.700 0.299 0.000 1.216 186 E HN 0.746 nan 8.360 nan 0.000 0.419 187 N N 1.429 120.244 118.700 0.192 0.000 3.322 187 N HA 0.394 5.148 4.740 0.022 0.000 0.233 187 N C -2.946 172.635 175.510 0.118 0.000 1.399 187 N CA -1.696 51.459 53.050 0.175 0.000 0.894 187 N CB 1.977 40.667 38.487 0.338 0.000 1.440 187 N HN 0.327 nan 8.380 nan 0.000 0.503 188 P HA 0.132 nan 4.420 nan 0.000 0.270 188 P C 0.591 177.986 177.300 0.158 0.000 1.223 188 P CA -0.214 62.937 63.100 0.085 0.000 0.785 188 P CB 0.616 32.362 31.700 0.076 0.000 0.923 189 L N 1.027 122.354 121.223 0.173 0.000 2.081 189 L HA -0.286 4.067 4.340 0.022 0.000 0.212 189 L C 2.345 179.369 176.870 0.256 0.000 1.080 189 L CA 2.174 57.179 54.840 0.275 0.000 0.754 189 L CB -1.145 41.111 42.059 0.328 0.000 0.893 189 L HN 0.444 nan 8.230 nan 0.000 0.433 190 A N 0.052 122.937 122.820 0.109 0.000 1.940 190 A HA -0.186 4.148 4.320 0.022 0.000 0.219 190 A C 2.523 180.114 177.584 0.012 0.000 1.176 190 A CA 1.880 53.880 52.037 -0.061 0.000 0.631 190 A CB -0.617 18.163 19.000 -0.367 0.000 0.814 190 A HN 0.430 nan 8.150 nan 0.000 0.446 191 A N -0.682 122.203 122.820 0.109 0.000 1.929 191 A HA 0.096 4.430 4.320 0.022 0.000 0.216 191 A C 2.171 179.756 177.584 0.002 0.000 1.176 191 A CA 1.449 53.550 52.037 0.107 0.000 0.628 191 A CB -0.820 18.334 19.000 0.257 0.000 0.816 191 A HN 0.376 nan 8.150 nan 0.000 0.444 192 V N 0.311 120.325 119.914 0.166 0.000 2.324 192 V HA -0.358 3.776 4.120 0.022 0.000 0.250 192 V C 2.726 179.025 176.094 0.340 0.000 1.060 192 V CA 2.473 64.908 62.300 0.225 0.000 1.042 192 V CB -0.840 31.088 31.823 0.174 0.000 0.650 192 V HN 0.799 nan 8.190 nan 0.000 0.450 193 Q N -0.125 119.935 119.800 0.432 0.000 2.020 193 Q HA -0.167 4.187 4.340 0.022 0.000 0.198 193 Q C 2.301 178.399 176.000 0.163 0.000 0.974 193 Q CA 1.843 57.882 55.803 0.394 0.000 0.829 193 Q CB -0.295 28.418 28.738 -0.042 0.000 0.894 193 Q HN 0.589 nan 8.270 nan 0.000 0.433 194 A N 0.625 123.434 122.820 -0.019 0.000 1.933 194 A HA -0.167 4.167 4.320 0.022 0.000 0.218 194 A C 1.898 179.387 177.584 -0.158 0.000 1.175 194 A CA 1.396 53.379 52.037 -0.090 0.000 0.628 194 A CB -0.321 18.625 19.000 -0.089 0.000 0.814 194 A HN 0.451 nan 8.150 nan 0.000 0.444 195 Q N -0.880 118.725 119.800 -0.326 0.000 2.360 195 Q HA 0.075 4.428 4.340 0.022 0.000 0.202 195 Q C -0.390 175.373 176.000 -0.395 0.000 0.915 195 Q CA 0.349 55.821 55.803 -0.552 0.000 0.943 195 Q CB 0.187 28.146 28.738 -1.298 0.000 1.064 195 Q HN 0.717 nan 8.270 nan 0.000 0.511 196 K N -0.172 120.102 120.400 -0.211 0.000 3.069 196 K HA -0.182 4.151 4.320 0.022 0.000 0.267 196 K C 0.228 176.778 176.600 -0.084 0.000 1.082 196 K CA 0.319 56.459 56.287 -0.246 0.000 0.782 196 K CB -1.578 30.795 32.500 -0.213 0.000 1.230 196 K HN 0.095 nan 8.250 nan 0.000 0.488 197 F N -0.068 119.892 119.950 0.018 0.000 2.269 197 F HA -0.165 4.372 4.527 0.018 0.000 0.301 197 F C 2.317 178.073 175.800 -0.073 0.000 1.082 197 F CA 1.421 59.401 58.000 -0.034 0.000 1.360 197 F CB -1.136 37.871 39.000 0.012 0.000 1.041 197 F HN 0.374 nan 8.300 nan 0.000 0.512 198 Y N -0.210 120.225 120.300 0.225 0.000 2.403 198 Y HA -0.068 4.497 4.550 0.025 0.000 0.291 198 Y C 1.757 177.716 175.900 0.099 0.000 1.143 198 Y CA 0.822 58.995 58.100 0.123 0.000 1.257 198 Y CB -1.528 37.081 38.460 0.247 0.000 0.984 198 Y HN 0.142 nan 8.280 nan 0.000 0.550 199 E N 0.609 120.614 120.200 -0.325 0.000 2.274 199 E HA -0.059 4.304 4.350 0.022 0.000 0.194 199 E C 1.177 177.725 176.600 -0.087 0.000 0.996 199 E CA 1.410 57.716 56.400 -0.156 0.000 0.840 199 E CB 0.112 29.736 29.700 -0.127 0.000 0.772 199 E HN 0.571 nan 8.360 nan 0.000 0.491 200 V N -2.257 117.573 119.914 -0.140 0.000 3.111 200 V HA 0.269 4.403 4.120 0.022 0.000 0.343 200 V C -0.491 175.530 176.094 -0.122 0.000 1.417 200 V CA -0.551 61.634 62.300 -0.191 0.000 1.142 200 V CB 0.480 32.038 31.823 -0.442 0.000 1.114 200 V HN -0.090 nan 8.190 nan 0.000 0.520 201 Q N 0.756 120.526 119.800 -0.050 0.000 2.263 201 Q HA 0.494 4.847 4.340 0.022 0.000 0.266 201 Q C -0.367 175.623 176.000 -0.017 0.000 1.002 201 Q CA -0.322 55.476 55.803 -0.009 0.000 0.790 201 Q CB 2.661 31.401 28.738 0.003 0.000 1.272 201 Q HN 0.169 nan 8.270 nan 0.000 0.435 202 K N 1.117 121.492 120.400 -0.041 0.000 2.426 202 K HA 0.211 4.545 4.320 0.022 0.000 0.193 202 K C -0.020 176.210 176.600 -0.615 0.000 1.028 202 K CA 0.617 56.712 56.287 -0.321 0.000 1.047 202 K CB 0.428 32.663 32.500 -0.443 0.000 0.821 202 K HN 0.335 nan 8.250 nan 0.000 0.513 203 F N 0.112 120.051 119.950 -0.019 0.000 2.565 203 F HA 0.396 4.935 4.527 0.021 0.000 0.313 203 F C -0.527 175.245 175.800 -0.046 0.000 1.091 203 F CA -1.418 56.567 58.000 -0.024 0.000 0.915 203 F CB 1.611 40.602 39.000 -0.015 0.000 1.208 203 F HN -0.308 nan 8.300 nan 0.000 0.453 204 L N 2.662 123.954 121.223 0.115 0.000 2.410 204 L HA 0.941 5.295 4.340 0.022 0.000 0.270 204 L C -1.322 175.562 176.870 0.023 0.000 0.983 204 L CA -0.592 54.260 54.840 0.021 0.000 0.822 204 L CB 1.655 43.658 42.059 -0.092 0.000 1.285 204 L HN 0.684 nan 8.230 nan 0.000 0.409 205 A N 5.762 128.595 122.820 0.022 0.000 2.343 205 A HA 0.718 5.051 4.320 0.022 0.000 0.316 205 A C -0.522 177.049 177.584 -0.021 0.000 1.104 205 A CA -0.641 51.390 52.037 -0.010 0.000 0.768 205 A CB 1.058 20.083 19.000 0.041 0.000 1.213 205 A HN 0.649 nan 8.150 nan 0.000 0.456 206 M N 3.912 123.458 119.600 -0.090 0.000 3.237 206 M HA 0.101 4.595 4.480 0.022 0.000 0.266 206 M C 1.394 177.687 176.300 -0.012 0.000 1.456 206 M CA 0.217 55.500 55.300 -0.028 0.000 1.593 206 M CB -0.993 31.591 32.600 -0.026 0.000 1.129 206 M HN 0.893 nan 8.290 nan 0.000 0.547 207 T N -2.111 112.458 114.554 0.025 0.000 3.023 207 T HA -0.020 4.343 4.350 0.022 0.000 0.266 207 T C 0.897 175.709 174.700 0.188 0.000 1.093 207 T CA 0.259 62.374 62.100 0.025 0.000 1.129 207 T CB -0.128 68.828 68.868 0.146 0.000 0.899 207 T HN 0.600 nan 8.240 nan 0.000 0.491 208 N N 2.298 121.073 118.700 0.124 0.000 2.721 208 N HA -0.193 4.560 4.740 0.022 0.000 0.249 208 N C 0.618 176.100 175.510 -0.046 0.000 1.072 208 N CA 1.181 54.273 53.050 0.069 0.000 0.710 208 N CB -1.569 37.020 38.487 0.170 0.000 0.993 208 N HN 0.875 nan 8.380 nan 0.000 0.547 209 H N -1.090 117.792 119.070 -0.315 0.000 2.465 209 H HA 0.277 4.846 4.556 0.021 0.000 0.289 209 H C 0.676 175.610 175.328 -0.657 0.000 1.022 209 H CA 0.421 55.982 56.048 -0.812 0.000 1.340 209 H CB 0.706 29.891 29.762 -0.961 0.000 1.437 209 H HN 0.307 nan 8.280 nan 0.000 0.539 210 I N 2.035 122.197 120.570 -0.679 0.000 2.619 210 I HA 0.145 4.329 4.170 0.022 0.000 0.292 210 I C -1.087 174.882 176.117 -0.247 0.000 1.100 210 I CA -1.038 60.046 61.300 -0.361 0.000 1.043 210 I CB 3.450 41.288 38.000 -0.270 0.000 1.239 210 I HN 0.008 nan 8.210 nan 0.000 0.420 211 L N 6.446 127.617 121.223 -0.087 0.000 2.265 211 L HA 0.505 4.859 4.340 0.022 0.000 0.289 211 L C -0.869 176.011 176.870 0.016 0.000 1.033 211 L CA -0.147 54.703 54.840 0.017 0.000 0.814 211 L CB 0.721 42.851 42.059 0.119 0.000 1.203 211 L HN 0.570 nan 8.230 nan 0.000 0.423 212 N N 3.725 122.383 118.700 -0.070 0.000 2.426 212 N HA 0.235 4.988 4.740 0.022 0.000 0.275 212 N C -0.403 175.028 175.510 -0.132 0.000 1.019 212 N CA -0.404 52.570 53.050 -0.126 0.000 0.941 212 N CB 1.604 39.952 38.487 -0.231 0.000 1.123 212 N HN 0.576 nan 8.380 nan 0.000 0.486 213 D N 0.642 121.010 120.400 -0.054 0.000 2.529 213 D HA 0.383 5.037 4.640 0.022 0.000 0.273 213 D C -0.534 175.662 176.300 -0.174 0.000 1.197 213 D CA -0.398 53.574 54.000 -0.048 0.000 1.070 213 D CB 0.810 41.671 40.800 0.102 0.000 1.134 213 D HN 0.192 nan 8.370 nan 0.000 0.590 214 Q N -0.742 118.955 119.800 -0.172 0.000 2.268 214 Q HA 0.496 4.850 4.340 0.022 0.000 0.266 214 Q C -1.573 174.409 176.000 -0.029 0.000 1.006 214 Q CA -0.355 55.332 55.803 -0.193 0.000 0.824 214 Q CB 1.613 30.090 28.738 -0.435 0.000 1.306 214 Q HN 0.500 nan 8.270 nan 0.000 0.424 215 L N 3.624 124.895 121.223 0.081 0.000 2.307 215 L HA 0.511 4.865 4.340 0.022 0.000 0.284 215 L C -0.740 176.288 176.870 0.262 0.000 1.023 215 L CA -0.950 53.999 54.840 0.182 0.000 0.810 215 L CB 1.038 43.174 42.059 0.128 0.000 1.231 215 L HN 0.681 nan 8.230 nan 0.000 0.423 216 Y N 4.060 124.445 120.300 0.142 0.000 2.452 216 Y HA 0.397 4.962 4.550 0.025 0.000 0.348 216 Y C 0.057 175.932 175.900 -0.042 0.000 0.985 216 Y CA -0.292 57.832 58.100 0.040 0.000 1.214 216 Y CB 0.708 39.122 38.460 -0.076 0.000 1.136 216 Y HN 0.344 nan 8.280 nan 0.000 0.523 217 L N 4.466 125.686 121.223 -0.006 0.000 2.334 217 L HA 0.717 5.070 4.340 0.022 0.000 0.276 217 L C -0.692 176.132 176.870 -0.077 0.000 1.014 217 L CA -1.149 53.671 54.840 -0.032 0.000 0.815 217 L CB 1.921 43.974 42.059 -0.009 0.000 1.268 217 L HN 0.310 nan 8.230 nan 0.000 0.428 218 V N 1.455 121.287 119.914 -0.137 0.000 2.769 218 V HA 0.407 4.540 4.120 0.022 0.000 0.312 218 V C 0.001 175.936 176.094 -0.266 0.000 1.061 218 V CA -0.386 61.737 62.300 -0.294 0.000 0.931 218 V CB 2.385 34.028 31.823 -0.300 0.000 1.010 218 V HN 0.828 nan 8.190 nan 0.000 0.433 219 S N 4.482 120.003 115.700 -0.299 0.000 2.533 219 S HA 0.111 4.595 4.470 0.022 0.000 0.282 219 S C 1.161 175.693 174.600 -0.113 0.000 1.304 219 S CA -0.113 57.979 58.200 -0.179 0.000 1.063 219 S CB 0.242 63.337 63.200 -0.174 0.000 0.881 219 S HN 0.853 nan 8.310 nan 0.000 0.493 220 N N 3.760 122.422 118.700 -0.063 0.000 2.223 220 N HA -0.084 4.669 4.740 0.022 0.000 0.185 220 N C 1.486 177.005 175.510 0.015 0.000 1.016 220 N CA 0.958 54.010 53.050 0.003 0.000 0.863 220 N CB -0.194 38.293 38.487 -0.000 0.000 0.983 220 N HN 0.656 nan 8.380 nan 0.000 0.429 221 E N -0.062 120.127 120.200 -0.018 0.000 2.160 221 E HA -0.089 4.275 4.350 0.022 0.000 0.195 221 E C 1.529 178.126 176.600 -0.005 0.000 0.991 221 E CA 1.071 57.464 56.400 -0.011 0.000 0.810 221 E CB -0.301 29.386 29.700 -0.023 0.000 0.742 221 E HN 0.399 nan 8.360 nan 0.000 0.466 222 T N 0.027 114.563 114.554 -0.030 0.000 2.939 222 T HA -0.074 4.290 4.350 0.022 0.000 0.254 222 T C 1.667 176.380 174.700 0.021 0.000 1.041 222 T CA 0.463 62.544 62.100 -0.032 0.000 1.142 222 T CB -0.360 68.428 68.868 -0.133 0.000 0.874 222 T HN 0.131 nan 8.240 nan 0.000 0.452 223 Y N 3.113 123.341 120.300 -0.120 0.000 2.274 223 Y HA -0.119 4.445 4.550 0.023 0.000 0.290 223 Y C 2.317 178.181 175.900 -0.060 0.000 1.145 223 Y CA 1.189 59.238 58.100 -0.085 0.000 1.203 223 Y CB -0.199 38.224 38.460 -0.061 0.000 0.984 223 Y HN 0.222 nan 8.280 nan 0.000 0.533 224 K N 0.521 120.948 120.400 0.044 0.000 2.283 224 K HA -0.190 4.144 4.320 0.022 0.000 0.202 224 K C 1.601 178.170 176.600 -0.051 0.000 1.048 224 K CA 1.711 57.983 56.287 -0.025 0.000 0.948 224 K CB -0.515 31.992 32.500 0.011 0.000 0.742 224 K HN 0.589 nan 8.250 nan 0.000 0.458 225 E N 1.428 121.610 120.200 -0.030 0.000 2.371 225 E HA -0.007 4.356 4.350 0.022 0.000 0.194 225 E C 0.173 176.751 176.600 -0.037 0.000 1.012 225 E CA -0.139 56.266 56.400 0.009 0.000 0.860 225 E CB -0.039 29.713 29.700 0.087 0.000 0.811 225 E HN 0.273 nan 8.360 nan 0.000 0.502 226 L N 3.074 124.187 121.223 -0.183 0.000 2.319 226 L HA 0.320 4.673 4.340 0.022 0.000 0.280 226 L C -2.112 174.632 176.870 -0.210 0.000 1.099 226 L CA -2.259 52.397 54.840 -0.307 0.000 0.828 226 L CB 0.431 42.264 42.059 -0.376 0.000 1.150 226 L HN -0.081 nan 8.230 nan 0.000 0.442 227 P HA -0.092 nan 4.420 nan 0.000 0.267 227 P C 0.588 177.807 177.300 -0.135 0.000 1.201 227 P CA -0.104 62.939 63.100 -0.094 0.000 0.775 227 P CB 0.578 32.258 31.700 -0.034 0.000 0.854 228 E N 2.450 122.582 120.200 -0.114 0.000 2.160 228 E HA -0.267 4.096 4.350 0.022 0.000 0.195 228 E C 1.000 177.542 176.600 -0.096 0.000 0.991 228 E CA 1.749 58.075 56.400 -0.123 0.000 0.810 228 E CB -0.226 29.424 29.700 -0.083 0.000 0.742 228 E HN 0.537 nan 8.360 nan 0.000 0.466 229 D N 0.227 120.586 120.400 -0.067 0.000 2.178 229 D HA -0.178 4.476 4.640 0.022 0.000 0.202 229 D C 2.291 178.559 176.300 -0.052 0.000 0.974 229 D CA 0.577 54.549 54.000 -0.046 0.000 0.841 229 D CB -0.610 40.173 40.800 -0.029 0.000 0.953 229 D HN 0.308 nan 8.370 nan 0.000 0.478 230 L N 0.017 121.191 121.223 -0.081 0.000 2.131 230 L HA -0.096 4.258 4.340 0.022 0.000 0.206 230 L C 2.841 179.656 176.870 -0.093 0.000 1.087 230 L CA 0.675 55.459 54.840 -0.094 0.000 0.767 230 L CB -0.417 41.550 42.059 -0.153 0.000 0.917 230 L HN -0.045 nan 8.230 nan 0.000 0.441 231 Q N 0.289 119.986 119.800 -0.172 0.000 2.077 231 Q HA -0.311 4.042 4.340 0.022 0.000 0.206 231 Q C 2.181 178.197 176.000 0.026 0.000 0.989 231 Q CA 1.977 57.648 55.803 -0.220 0.000 0.853 231 Q CB -0.169 28.249 28.738 -0.534 0.000 0.907 231 Q HN 0.354 nan 8.270 nan 0.000 0.418 232 K N 0.316 120.715 120.400 -0.001 0.000 2.097 232 K HA -0.119 4.215 4.320 0.022 0.000 0.205 232 K C 1.995 178.627 176.600 0.053 0.000 1.050 232 K CA 0.830 57.141 56.287 0.041 0.000 0.938 232 K CB 0.076 32.581 32.500 0.009 0.000 0.718 232 K HN 0.005 nan 8.250 nan 0.000 0.442 233 V N 0.650 120.581 119.914 0.028 0.000 2.255 233 V HA -0.279 3.855 4.120 0.022 0.000 0.247 233 V C 2.272 178.404 176.094 0.063 0.000 1.051 233 V CA 1.786 64.100 62.300 0.023 0.000 1.018 233 V CB -0.278 31.539 31.823 -0.010 0.000 0.641 233 V HN 0.174 nan 8.190 nan 0.000 0.445 234 V N -0.023 119.964 119.914 0.120 0.000 2.261 234 V HA -0.287 3.846 4.120 0.022 0.000 0.246 234 V C 2.456 178.738 176.094 0.314 0.000 1.047 234 V CA 2.433 64.878 62.300 0.242 0.000 1.015 234 V CB -0.707 31.347 31.823 0.384 0.000 0.642 234 V HN 0.569 nan 8.190 nan 0.000 0.446 235 K N 0.601 121.163 120.400 0.269 0.000 2.032 235 K HA -0.208 4.126 4.320 0.022 0.000 0.209 235 K C 1.732 178.404 176.600 0.121 0.000 1.048 235 K CA 2.086 58.490 56.287 0.194 0.000 0.927 235 K CB -0.583 32.031 32.500 0.191 0.000 0.712 235 K HN 0.448 nan 8.250 nan 0.000 0.441 236 D N 0.033 120.492 120.400 0.100 0.000 2.117 236 D HA -0.090 4.564 4.640 0.022 0.000 0.198 236 D C 1.811 178.153 176.300 0.071 0.000 0.982 236 D CA 1.561 55.595 54.000 0.058 0.000 0.828 236 D CB -0.447 40.376 40.800 0.039 0.000 0.967 236 D HN 0.355 nan 8.370 nan 0.000 0.464 237 A N 1.066 123.956 122.820 0.117 0.000 1.908 237 A HA -0.107 4.227 4.320 0.022 0.000 0.218 237 A C 2.305 180.050 177.584 0.268 0.000 1.181 237 A CA 2.353 54.496 52.037 0.177 0.000 0.627 237 A CB -0.713 18.347 19.000 0.099 0.000 0.818 237 A HN 0.244 nan 8.150 nan 0.000 0.445 238 A N -0.607 122.353 122.820 0.234 0.000 1.930 238 A HA -0.115 4.218 4.320 0.022 0.000 0.217 238 A C 1.945 179.347 177.584 -0.304 0.000 1.175 238 A CA 1.558 53.475 52.037 -0.200 0.000 0.627 238 A CB -0.357 18.522 19.000 -0.203 0.000 0.815 238 A HN 0.483 nan 8.150 nan 0.000 0.443 239 E N -0.002 120.133 120.200 -0.110 0.000 2.106 239 E HA -0.167 4.197 4.350 0.022 0.000 0.192 239 E C 1.767 178.329 176.600 -0.064 0.000 0.984 239 E CA 1.167 57.509 56.400 -0.096 0.000 0.806 239 E CB -0.400 29.271 29.700 -0.049 0.000 0.750 239 E HN 0.605 nan 8.360 nan 0.000 0.458 240 N N 1.043 119.731 118.700 -0.020 0.000 2.142 240 N HA -0.100 4.654 4.740 0.022 0.000 0.186 240 N C 1.671 177.210 175.510 0.049 0.000 1.023 240 N CA 1.603 54.664 53.050 0.018 0.000 0.852 240 N CB -0.193 38.310 38.487 0.026 0.000 0.998 240 N HN 0.110 nan 8.380 nan 0.000 0.424 241 A N 0.367 123.202 122.820 0.024 0.000 1.902 241 A HA 0.051 4.385 4.320 0.022 0.000 0.217 241 A C 2.324 179.976 177.584 0.112 0.000 1.181 241 A CA 1.948 54.055 52.037 0.116 0.000 0.623 241 A CB -1.152 17.920 19.000 0.120 0.000 0.818 241 A HN 0.390 nan 8.150 nan 0.000 0.443 242 A N -0.217 122.495 122.820 -0.181 0.000 1.933 242 A HA -0.168 4.166 4.320 0.022 0.000 0.218 242 A C 2.093 179.741 177.584 0.107 0.000 1.175 242 A CA 1.875 53.873 52.037 -0.065 0.000 0.628 242 A CB -0.406 18.498 19.000 -0.159 0.000 0.814 242 A HN 0.563 nan 8.150 nan 0.000 0.444 243 K N -1.780 118.681 120.400 0.101 0.000 2.057 243 K HA -0.144 4.190 4.320 0.022 0.000 0.206 243 K C 1.968 178.689 176.600 0.202 0.000 1.050 243 K CA 1.587 57.954 56.287 0.134 0.000 0.935 243 K CB -0.375 32.184 32.500 0.098 0.000 0.715 243 K HN 0.592 nan 8.250 nan 0.000 0.439 244 Y N 1.189 121.553 120.300 0.105 0.000 2.145 244 Y HA -0.298 4.265 4.550 0.022 0.000 0.286 244 Y C 2.278 178.291 175.900 0.188 0.000 1.145 244 Y CA 1.912 60.083 58.100 0.118 0.000 1.148 244 Y CB -0.643 37.876 38.460 0.098 0.000 0.981 244 Y HN 0.213 nan 8.280 nan 0.000 0.507 245 H N -1.071 118.035 119.070 0.059 0.000 2.290 245 H HA -0.182 4.388 4.556 0.022 0.000 0.298 245 H C 2.055 177.436 175.328 0.089 0.000 1.087 245 H CA 2.284 58.359 56.048 0.045 0.000 1.291 245 H CB -0.159 29.740 29.762 0.228 0.000 1.369 245 H HN 0.340 nan 8.280 nan 0.000 0.492 246 T N 0.433 115.147 114.554 0.266 0.000 2.684 246 T HA -0.205 4.158 4.350 0.022 0.000 0.267 246 T C 1.911 176.715 174.700 0.174 0.000 1.036 246 T CA 1.711 63.913 62.100 0.170 0.000 1.148 246 T CB -0.240 68.664 68.868 0.060 0.000 0.863 246 T HN 0.346 nan 8.240 nan 0.000 0.436 247 K N 0.658 121.116 120.400 0.096 0.000 2.057 247 K HA -0.035 4.298 4.320 0.022 0.000 0.207 247 K C 2.265 178.849 176.600 -0.028 0.000 1.049 247 K CA 1.059 57.372 56.287 0.043 0.000 0.931 247 K CB -0.309 32.218 32.500 0.045 0.000 0.714 247 K HN 0.297 nan 8.250 nan 0.000 0.440 248 L N -0.024 121.107 121.223 -0.153 0.000 2.042 248 L HA -0.199 4.154 4.340 0.022 0.000 0.210 248 L C 2.330 179.058 176.870 -0.237 0.000 1.076 248 L CA 1.447 56.116 54.840 -0.285 0.000 0.749 248 L CB -0.443 41.318 42.059 -0.497 0.000 0.893 248 L HN 0.174 nan 8.230 nan 0.000 0.432 249 F N -1.004 118.879 119.950 -0.110 0.000 2.163 249 F HA -0.166 4.374 4.527 0.021 0.000 0.297 249 F C 2.377 178.201 175.800 0.040 0.000 1.094 249 F CA 1.074 59.025 58.000 -0.082 0.000 1.290 249 F CB -0.566 38.322 39.000 -0.187 0.000 1.017 249 F HN -0.245 nan 8.300 nan 0.000 0.483 250 V N 0.043 120.125 119.914 0.279 0.000 2.287 250 V HA -0.303 3.830 4.120 0.022 0.000 0.248 250 V C 1.874 178.019 176.094 0.085 0.000 1.053 250 V CA 2.117 64.531 62.300 0.190 0.000 1.027 250 V CB -0.552 31.338 31.823 0.113 0.000 0.646 250 V HN 0.242 nan 8.190 nan 0.000 0.447 251 D N 0.633 121.048 120.400 0.026 0.000 2.144 251 D HA -0.096 4.557 4.640 0.022 0.000 0.199 251 D C 2.213 178.487 176.300 -0.045 0.000 0.984 251 D CA 1.565 55.555 54.000 -0.017 0.000 0.834 251 D CB -0.643 40.130 40.800 -0.045 0.000 0.955 251 D HN 0.468 nan 8.370 nan 0.000 0.465 252 G N 0.625 109.373 108.800 -0.086 0.000 2.432 252 G HA2 -0.247 3.727 3.960 0.022 0.000 0.219 252 G HA3 -0.247 3.727 3.960 0.022 0.000 0.219 252 G C 1.467 176.343 174.900 -0.039 0.000 1.135 252 G CA 0.373 45.398 45.100 -0.125 0.000 0.767 252 G HN 0.287 nan 8.290 nan 0.000 0.550 253 E N 0.425 120.649 120.200 0.039 0.000 2.268 253 E HA -0.086 4.278 4.350 0.022 0.000 0.195 253 E C 2.332 178.978 176.600 0.076 0.000 0.995 253 E CA 0.993 57.449 56.400 0.093 0.000 0.836 253 E CB 0.022 29.820 29.700 0.164 0.000 0.763 253 E HN 0.641 nan 8.360 nan 0.000 0.491 254 K N -0.029 120.400 120.400 0.048 0.000 2.361 254 K HA 0.025 4.359 4.320 0.022 0.000 0.196 254 K C 0.796 177.408 176.600 0.020 0.000 1.039 254 K CA 0.762 57.073 56.287 0.040 0.000 1.001 254 K CB 0.436 32.956 32.500 0.033 0.000 0.795 254 K HN -0.065 nan 8.250 nan 0.000 0.495 255 D N 0.810 121.203 120.400 -0.012 0.000 2.423 255 D HA 0.096 4.749 4.640 0.022 0.000 0.212 255 D C 1.699 177.960 176.300 -0.065 0.000 1.060 255 D CA 0.256 54.231 54.000 -0.041 0.000 0.872 255 D CB 0.356 41.109 40.800 -0.078 0.000 1.012 255 D HN 0.093 nan 8.370 nan 0.000 0.503 256 L N 0.843 122.018 121.223 -0.081 0.000 2.418 256 L HA 0.008 4.361 4.340 0.022 0.000 0.218 256 L C 2.309 179.111 176.870 -0.112 0.000 1.125 256 L CA 0.226 54.934 54.840 -0.220 0.000 0.835 256 L CB 0.216 42.123 42.059 -0.254 0.000 0.953 256 L HN -0.077 nan 8.230 nan 0.000 0.454 257 V N -0.233 119.728 119.914 0.078 0.000 2.453 257 V HA -0.236 3.897 4.120 0.022 0.000 0.247 257 V C 2.531 178.683 176.094 0.097 0.000 1.048 257 V CA 2.500 64.909 62.300 0.182 0.000 1.049 257 V CB -0.245 31.686 31.823 0.180 0.000 0.672 257 V HN 0.698 nan 8.190 nan 0.000 0.457 258 T N -2.548 112.028 114.554 0.036 0.000 2.951 258 T HA -0.164 4.200 4.350 0.022 0.000 0.268 258 T C 1.806 176.478 174.700 -0.046 0.000 1.073 258 T CA 1.533 63.636 62.100 0.006 0.000 1.134 258 T CB -0.684 68.188 68.868 0.007 0.000 0.884 258 T HN 0.554 nan 8.240 nan 0.000 0.479 259 F N 1.711 121.520 119.950 -0.235 0.000 2.069 259 F HA 0.014 4.554 4.527 0.021 0.000 0.298 259 F C 1.685 177.286 175.800 -0.332 0.000 1.113 259 F CA 1.056 58.842 58.000 -0.357 0.000 1.214 259 F CB -0.508 38.150 39.000 -0.570 0.000 0.978 259 F HN 0.082 nan 8.300 nan 0.000 0.474 260 F N 1.238 121.102 119.950 -0.144 0.000 2.134 260 F HA -0.123 4.418 4.527 0.022 0.000 0.299 260 F C 2.453 178.113 175.800 -0.233 0.000 1.097 260 F CA 1.609 59.470 58.000 -0.233 0.000 1.264 260 F CB -1.281 37.714 39.000 -0.008 0.000 1.001 260 F HN 0.087 nan 8.300 nan 0.000 0.479 261 E N 0.082 120.299 120.200 0.028 0.000 2.110 261 E HA -0.246 4.118 4.350 0.022 0.000 0.193 261 E C 2.156 178.699 176.600 -0.095 0.000 0.988 261 E CA 1.173 57.561 56.400 -0.020 0.000 0.804 261 E CB -0.234 29.472 29.700 0.010 0.000 0.745 261 E HN 0.332 nan 8.360 nan 0.000 0.458 262 K N 0.605 120.901 120.400 -0.173 0.000 2.147 262 K HA -0.145 4.188 4.320 0.022 0.000 0.205 262 K C 1.706 178.165 176.600 -0.236 0.000 1.049 262 K CA 0.934 57.100 56.287 -0.201 0.000 0.936 262 K CB 0.265 32.624 32.500 -0.235 0.000 0.722 262 K HN -0.016 nan 8.250 nan 0.000 0.446 263 Q N -0.662 118.937 119.800 -0.335 0.000 2.403 263 Q HA 0.067 4.420 4.340 0.022 0.000 0.203 263 Q C 0.803 176.756 176.000 -0.077 0.000 0.932 263 Q CA 0.883 56.543 55.803 -0.239 0.000 0.945 263 Q CB 1.050 29.544 28.738 -0.407 0.000 1.045 263 Q HN 0.610 nan 8.270 nan 0.000 0.511 264 G N 0.084 108.833 108.800 -0.085 0.000 2.157 264 G HA2 -0.242 3.731 3.960 0.022 0.000 0.248 264 G HA3 -0.242 3.731 3.960 0.022 0.000 0.248 264 G C 0.174 175.016 174.900 -0.096 0.000 0.979 264 G CA 0.180 45.237 45.100 -0.072 0.000 0.650 264 G HN 0.227 nan 8.290 nan 0.000 0.529 265 V N 0.729 120.604 119.914 -0.065 0.000 2.583 265 V HA 0.523 4.657 4.120 0.022 0.000 0.287 265 V C 0.711 176.739 176.094 -0.110 0.000 1.051 265 V CA -0.113 62.126 62.300 -0.101 0.000 1.010 265 V CB 1.634 33.441 31.823 -0.026 0.000 0.988 265 V HN 0.406 nan 8.190 nan 0.000 0.478 266 K N 5.137 125.411 120.400 -0.210 0.000 2.211 266 K HA 0.524 4.858 4.320 0.022 0.000 0.275 266 K C -0.942 175.670 176.600 0.020 0.000 1.024 266 K CA -0.059 56.168 56.287 -0.100 0.000 0.887 266 K CB 0.674 33.070 32.500 -0.174 0.000 1.084 266 K HN 0.566 nan 8.250 nan 0.000 0.463 267 I N 4.223 124.821 120.570 0.046 0.000 2.354 267 I HA 0.287 4.470 4.170 0.022 0.000 0.292 267 I C 0.063 176.176 176.117 -0.006 0.000 0.989 267 I CA -0.586 60.722 61.300 0.013 0.000 1.188 267 I CB 1.844 39.852 38.000 0.013 0.000 1.342 267 I HN 0.774 nan 8.210 nan 0.000 0.457 268 T N 1.445 115.952 114.554 -0.078 0.000 2.932 268 T HA 0.479 4.843 4.350 0.022 0.000 0.289 268 T C -0.375 174.152 174.700 -0.289 0.000 1.039 268 T CA -0.730 61.334 62.100 -0.059 0.000 1.024 268 T CB 1.603 70.499 68.868 0.046 0.000 1.090 268 T HN 0.479 nan 8.240 nan 0.000 0.496 269 H N 1.922 121.028 119.070 0.060 0.000 2.348 269 H HA 0.321 4.891 4.556 0.023 0.000 0.232 269 H C -2.372 172.975 175.328 0.032 0.000 1.419 269 H CA -1.319 54.752 56.048 0.039 0.000 1.416 269 H CB 0.510 30.297 29.762 0.042 0.000 1.510 269 H HN 0.574 nan 8.280 nan 0.000 0.507 270 P HA -0.056 nan 4.420 nan 0.000 0.269 270 P C 0.299 177.643 177.300 0.072 0.000 1.209 270 P CA -0.151 63.004 63.100 0.092 0.000 0.776 270 P CB 1.268 33.034 31.700 0.109 0.000 0.876 271 D N 1.857 122.330 120.400 0.121 0.000 2.472 271 D HA -0.029 4.625 4.640 0.022 0.000 0.248 271 D C 0.962 177.350 176.300 0.146 0.000 1.174 271 D CA 0.252 54.317 54.000 0.109 0.000 0.883 271 D CB 0.290 41.154 40.800 0.107 0.000 1.149 271 D HN 0.257 nan 8.370 nan 0.000 0.488 272 L N 3.733 124.986 121.223 0.049 0.000 2.558 272 L HA -0.029 4.325 4.340 0.022 0.000 0.225 272 L C 2.271 179.172 176.870 0.052 0.000 1.128 272 L CA -0.192 54.652 54.840 0.007 0.000 0.868 272 L CB 0.073 42.059 42.059 -0.120 0.000 1.006 272 L HN 0.330 nan 8.230 nan 0.000 0.454 273 V N 1.449 121.396 119.914 0.056 0.000 2.252 273 V HA -0.192 3.941 4.120 0.022 0.000 0.249 273 V C -0.057 176.068 176.094 0.052 0.000 1.056 273 V CA 2.292 64.609 62.300 0.028 0.000 1.022 273 V CB -1.499 30.341 31.823 0.029 0.000 0.641 273 V HN 0.390 nan 8.190 nan 0.000 0.445 274 P HA -0.121 nan 4.420 nan 0.000 0.221 274 P C 1.632 178.955 177.300 0.039 0.000 1.150 274 P CA 1.433 64.559 63.100 0.043 0.000 0.800 274 P CB -0.111 31.594 31.700 0.008 0.000 0.787 275 F N 1.181 121.118 119.950 -0.022 0.000 2.102 275 F HA -0.115 4.425 4.527 0.021 0.000 0.298 275 F C 2.527 178.317 175.800 -0.017 0.000 1.105 275 F CA 1.489 59.514 58.000 0.042 0.000 1.239 275 F CB -0.670 38.412 39.000 0.137 0.000 0.991 275 F HN -0.169 nan 8.300 nan 0.000 0.474 276 K N 0.208 120.565 120.400 -0.071 0.000 2.057 276 K HA -0.189 4.145 4.320 0.022 0.000 0.207 276 K C 1.880 178.475 176.600 -0.008 0.000 1.049 276 K CA 1.706 57.887 56.287 -0.176 0.000 0.931 276 K CB -0.296 32.025 32.500 -0.300 0.000 0.714 276 K HN 0.298 nan 8.250 nan 0.000 0.440 277 E N 0.517 120.714 120.200 -0.006 0.000 2.085 277 E HA -0.191 4.172 4.350 0.022 0.000 0.194 277 E C 2.062 178.650 176.600 -0.019 0.000 0.994 277 E CA 1.649 58.047 56.400 -0.004 0.000 0.801 277 E CB -0.078 29.621 29.700 -0.001 0.000 0.743 277 E HN 0.327 nan 8.360 nan 0.000 0.453 278 S N 0.237 115.934 115.700 -0.005 0.000 2.447 278 S HA -0.093 4.391 4.470 0.022 0.000 0.233 278 S C 1.834 176.430 174.600 -0.008 0.000 1.006 278 S CA 0.692 58.896 58.200 0.006 0.000 0.957 278 S CB -0.005 63.187 63.200 -0.013 0.000 0.773 278 S HN 0.100 nan 8.310 nan 0.000 0.507 279 M N 1.177 120.725 119.600 -0.088 0.000 2.558 279 M HA 0.204 4.698 4.480 0.022 0.000 0.255 279 M C 1.812 177.685 176.300 -0.713 0.000 1.113 279 M CA 0.671 55.764 55.300 -0.345 0.000 1.097 279 M CB -0.918 31.519 32.600 -0.272 0.000 1.426 279 M HN 0.393 nan 8.290 nan 0.000 0.488 280 K N 0.530 120.677 120.400 -0.422 0.000 2.074 280 K HA -0.159 4.175 4.320 0.022 0.000 0.209 280 K C -0.669 175.817 176.600 -0.191 0.000 1.048 280 K CA 1.389 57.498 56.287 -0.297 0.000 0.926 280 K CB -1.203 31.261 32.500 -0.060 0.000 0.713 280 K HN 0.250 nan 8.250 nan 0.000 0.444 281 P HA -0.155 nan 4.420 nan 0.000 0.221 281 P C 1.031 178.269 177.300 -0.103 0.000 1.150 281 P CA 0.919 64.002 63.100 -0.027 0.000 0.800 281 P CB -0.024 31.748 31.700 0.120 0.000 0.787 282 Y N -0.013 119.903 120.300 -0.639 0.000 2.181 282 Y HA -0.239 4.325 4.550 0.023 0.000 0.288 282 Y C 2.046 177.863 175.900 -0.139 0.000 1.146 282 Y CA 1.296 58.978 58.100 -0.696 0.000 1.164 282 Y CB -1.225 36.571 38.460 -1.107 0.000 0.982 282 Y HN -0.107 nan 8.280 nan 0.000 0.515 283 Y N -0.070 120.082 120.300 -0.246 0.000 2.165 283 Y HA -0.162 4.401 4.550 0.022 0.000 0.286 283 Y C 2.797 178.660 175.900 -0.062 0.000 1.155 283 Y CA 0.772 58.746 58.100 -0.211 0.000 1.164 283 Y CB -1.651 36.744 38.460 -0.108 0.000 0.978 283 Y HN 0.207 nan 8.280 nan 0.000 0.513 284 A N -0.079 122.808 122.820 0.112 0.000 1.933 284 A HA -0.212 4.121 4.320 0.022 0.000 0.218 284 A C 2.203 179.826 177.584 0.065 0.000 1.175 284 A CA 1.817 53.903 52.037 0.083 0.000 0.628 284 A CB -0.610 18.429 19.000 0.064 0.000 0.814 284 A HN 0.375 nan 8.150 nan 0.000 0.444 285 E N -0.589 119.656 120.200 0.075 0.000 2.077 285 E HA -0.176 4.187 4.350 0.022 0.000 0.193 285 E C 1.611 178.255 176.600 0.073 0.000 0.989 285 E CA 1.454 57.915 56.400 0.101 0.000 0.800 285 E CB -0.513 29.311 29.700 0.206 0.000 0.746 285 E HN 0.562 nan 8.360 nan 0.000 0.452 286 F N 0.113 119.986 119.950 -0.128 0.000 2.095 286 F HA -0.204 4.336 4.527 0.022 0.000 0.298 286 F C 1.980 177.729 175.800 -0.085 0.000 1.104 286 F CA 1.633 59.544 58.000 -0.150 0.000 1.232 286 F CB -0.509 38.312 39.000 -0.298 0.000 0.987 286 F HN -0.045 nan 8.300 nan 0.000 0.475 287 V N 0.956 120.800 119.914 -0.117 0.000 2.407 287 V HA -0.306 3.827 4.120 0.022 0.000 0.248 287 V C 2.512 178.501 176.094 -0.176 0.000 1.055 287 V CA 2.259 64.438 62.300 -0.202 0.000 1.049 287 V CB -0.812 30.994 31.823 -0.028 0.000 0.662 287 V HN 0.376 nan 8.190 nan 0.000 0.455 288 K N -0.422 119.924 120.400 -0.089 0.000 2.026 288 K HA -0.226 4.108 4.320 0.022 0.000 0.208 288 K C 2.248 178.795 176.600 -0.087 0.000 1.048 288 K CA 1.551 57.801 56.287 -0.060 0.000 0.929 288 K CB -0.063 32.431 32.500 -0.010 0.000 0.713 288 K HN 0.387 nan 8.250 nan 0.000 0.439 289 Q N -0.444 119.291 119.800 -0.108 0.000 2.187 289 Q HA -0.060 4.294 4.340 0.022 0.000 0.199 289 Q C 1.953 177.858 176.000 -0.158 0.000 0.957 289 Q CA 1.787 57.533 55.803 -0.094 0.000 0.857 289 Q CB 0.172 28.887 28.738 -0.038 0.000 0.929 289 Q HN 0.558 nan 8.270 nan 0.000 0.453 290 T N -3.112 111.250 114.554 -0.319 0.000 3.060 290 T HA 0.370 4.733 4.350 0.022 0.000 0.249 290 T C 1.143 175.692 174.700 -0.253 0.000 1.079 290 T CA 0.493 62.389 62.100 -0.340 0.000 1.013 290 T CB 0.275 68.761 68.868 -0.635 0.000 0.975 290 T HN 0.370 nan 8.240 nan 0.000 0.518 291 G N 2.037 110.707 108.800 -0.217 0.000 2.582 291 G HA2 -0.372 3.601 3.960 0.022 0.000 0.288 291 G HA3 -0.372 3.601 3.960 0.022 0.000 0.288 291 G C 0.633 175.455 174.900 -0.130 0.000 1.247 291 G CA 0.582 45.600 45.100 -0.137 0.000 0.972 291 G HN 0.444 nan 8.290 nan 0.000 0.557 292 Q N -0.328 119.423 119.800 -0.081 0.000 2.170 292 Q HA -0.051 4.302 4.340 0.022 0.000 0.203 292 Q C 2.747 178.707 176.000 -0.067 0.000 0.976 292 Q CA 1.646 57.411 55.803 -0.063 0.000 0.858 292 Q CB -0.108 28.607 28.738 -0.037 0.000 0.907 292 Q HN 0.618 nan 8.270 nan 0.000 0.433 293 K N -0.244 120.116 120.400 -0.066 0.000 2.057 293 K HA -0.093 4.240 4.320 0.022 0.000 0.206 293 K C 2.072 178.612 176.600 -0.100 0.000 1.050 293 K CA 1.160 57.419 56.287 -0.046 0.000 0.935 293 K CB -0.189 32.309 32.500 -0.003 0.000 0.715 293 K HN 0.252 nan 8.250 nan 0.000 0.439 294 G N 1.025 109.716 108.800 -0.182 0.000 2.394 294 G HA2 -0.229 3.745 3.960 0.022 0.000 0.215 294 G HA3 -0.229 3.745 3.960 0.022 0.000 0.215 294 G C 1.115 175.952 174.900 -0.105 0.000 1.165 294 G CA 0.491 45.443 45.100 -0.248 0.000 0.784 294 G HN 0.278 nan 8.290 nan 0.000 0.535 295 E N 0.385 120.512 120.200 -0.121 0.000 2.097 295 E HA -0.167 4.197 4.350 0.022 0.000 0.196 295 E C 2.657 179.217 176.600 -0.066 0.000 1.000 295 E CA 1.288 57.649 56.400 -0.066 0.000 0.804 295 E CB -0.165 29.497 29.700 -0.064 0.000 0.740 295 E HN 0.426 nan 8.360 nan 0.000 0.454 296 S N 0.123 115.777 115.700 -0.077 0.000 2.371 296 S HA -0.087 4.397 4.470 0.022 0.000 0.224 296 S C 2.104 176.632 174.600 -0.121 0.000 1.029 296 S CA 0.994 59.151 58.200 -0.071 0.000 0.978 296 S CB -0.095 63.080 63.200 -0.043 0.000 0.833 296 S HN 0.324 nan 8.310 nan 0.000 0.466 297 A N 1.435 124.124 122.820 -0.218 0.000 1.908 297 A HA -0.033 4.301 4.320 0.022 0.000 0.218 297 A C 2.139 179.508 177.584 -0.357 0.000 1.181 297 A CA 1.690 53.435 52.037 -0.486 0.000 0.627 297 A CB -0.953 17.462 19.000 -0.975 0.000 0.818 297 A HN 0.544 nan 8.150 nan 0.000 0.445 298 L N 0.033 121.126 121.223 -0.217 0.000 2.046 298 L HA -0.145 4.209 4.340 0.022 0.000 0.208 298 L C 2.378 179.156 176.870 -0.152 0.000 1.077 298 L CA 2.596 57.325 54.840 -0.186 0.000 0.747 298 L CB -0.549 41.456 42.059 -0.090 0.000 0.896 298 L HN 0.512 nan 8.230 nan 0.000 0.432 299 K N -1.025 119.310 120.400 -0.109 0.000 2.057 299 K HA -0.224 4.110 4.320 0.022 0.000 0.207 299 K C 2.038 178.594 176.600 -0.074 0.000 1.049 299 K CA 1.741 57.981 56.287 -0.079 0.000 0.931 299 K CB -0.128 32.339 32.500 -0.055 0.000 0.714 299 K HN 0.485 nan 8.250 nan 0.000 0.440 300 Q N 0.077 119.829 119.800 -0.079 0.000 2.124 300 Q HA -0.150 4.204 4.340 0.022 0.000 0.202 300 Q C 2.026 177.990 176.000 -0.061 0.000 0.977 300 Q CA 1.217 56.990 55.803 -0.049 0.000 0.850 300 Q CB -0.006 28.723 28.738 -0.016 0.000 0.901 300 Q HN 0.325 nan 8.270 nan 0.000 0.429 301 I N 0.820 121.320 120.570 -0.116 0.000 2.286 301 I HA -0.164 4.020 4.170 0.022 0.000 0.245 301 I C 1.827 177.888 176.117 -0.093 0.000 1.104 301 I CA 1.361 62.588 61.300 -0.122 0.000 1.397 301 I CB -0.952 36.920 38.000 -0.212 0.000 1.072 301 I HN 0.217 nan 8.210 nan 0.000 0.417 302 E N 0.828 120.968 120.200 -0.101 0.000 2.274 302 E HA -0.061 4.303 4.350 0.022 0.000 0.194 302 E C 2.175 178.746 176.600 -0.047 0.000 0.996 302 E CA 0.895 57.248 56.400 -0.079 0.000 0.840 302 E CB -0.046 29.600 29.700 -0.090 0.000 0.772 302 E HN 0.436 nan 8.360 nan 0.000 0.491 303 A N 0.974 123.770 122.820 -0.041 0.000 2.119 303 A HA -0.024 4.309 4.320 0.022 0.000 0.217 303 A C 1.108 178.683 177.584 -0.014 0.000 1.153 303 A CA 0.271 52.294 52.037 -0.024 0.000 0.692 303 A CB -0.304 18.684 19.000 -0.020 0.000 0.799 303 A HN 0.084 nan 8.150 nan 0.000 0.458 304 I N 1.376 121.936 120.570 -0.016 0.000 2.471 304 I HA 0.016 4.200 4.170 0.022 0.000 0.286 304 I C 0.255 176.374 176.117 0.003 0.000 1.079 304 I CA -0.506 60.791 61.300 -0.005 0.000 1.398 304 I CB 0.380 38.377 38.000 -0.005 0.000 1.403 304 I HN 0.140 nan 8.210 nan 0.000 0.530 305 N N 9.731 128.437 118.700 0.010 0.000 2.452 305 N HA 0.080 4.834 4.740 0.022 0.000 0.266 305 N C -1.562 173.972 175.510 0.039 0.000 1.209 305 N CA -1.709 51.356 53.050 0.026 0.000 0.929 305 N CB 0.971 39.473 38.487 0.024 0.000 1.063 305 N HN 0.332 nan 8.380 nan 0.000 0.472 306 P HA -0.029 nan 4.420 nan 0.000 0.236 306 P C -0.263 177.112 177.300 0.125 0.000 1.177 306 P CA 0.499 63.642 63.100 0.072 0.000 0.773 306 P CB 0.081 31.822 31.700 0.069 0.000 0.878 307 H N 2.306 121.378 119.070 0.002 0.000 2.580 307 H HA 0.106 4.675 4.556 0.022 0.000 0.322 307 H C 0.784 176.089 175.328 -0.039 0.000 1.082 307 H CA -0.813 55.224 56.048 -0.018 0.000 1.383 307 H CB 0.047 29.768 29.762 -0.068 0.000 1.450 307 H HN 0.115 nan 8.280 nan 0.000 0.505 308 H N 1.936 120.811 119.070 -0.325 0.000 2.852 308 H HA 0.443 5.012 4.556 0.022 0.000 0.362 308 H C -0.243 174.827 175.328 -0.429 0.000 1.122 308 H CA 0.712 56.581 56.048 -0.299 0.000 1.419 308 H CB 0.055 29.707 29.762 -0.183 0.000 1.401 308 H HN 0.937 nan 8.280 nan 0.000 0.609 309 H N 0.000 118.943 119.070 -0.212 0.000 2.539 309 H HA 0.000 4.569 4.556 0.022 0.000 0.296 309 H CA 0.000 nan 56.048 nan 0.000 1.023 309 H CB 0.000 nan 29.762 nan 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496