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 3b50_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADYDLKFGMN AGTSSNEYKA 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 IEAINPKGEA 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 -0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 D N -0.258 120.104 120.400 -0.064 0.000 2.133 2 D HA -0.089 4.565 4.640 0.023 0.000 0.195 2 D C -0.190 175.834 176.300 -0.460 0.000 0.997 2 D CA 1.869 55.712 54.000 -0.262 0.000 0.840 2 D CB -0.134 40.494 40.800 -0.285 0.000 0.947 2 D HN 0.618 nan 8.370 nan 0.000 0.452 3 Y N 0.573 120.890 120.300 0.028 0.000 2.426 3 Y HA 0.261 4.824 4.550 0.022 0.000 0.325 3 Y C -0.526 175.410 175.900 0.060 0.000 0.989 3 Y CA -0.995 57.129 58.100 0.041 0.000 1.284 3 Y CB 1.111 39.599 38.460 0.046 0.000 1.104 3 Y HN -0.298 nan 8.280 nan 0.000 0.481 4 D N 5.244 125.736 120.400 0.154 0.000 2.422 4 D HA 0.290 4.944 4.640 0.023 0.000 0.227 4 D C -0.221 176.184 176.300 0.174 0.000 1.190 4 D CA 0.251 54.337 54.000 0.144 0.000 0.905 4 D CB 0.862 41.722 40.800 0.099 0.000 1.034 4 D HN 0.474 nan 8.370 nan 0.000 0.507 5 L N 1.499 122.856 121.223 0.222 0.000 2.334 5 L HA 0.511 4.865 4.340 0.023 0.000 0.270 5 L C 0.578 177.638 176.870 0.317 0.000 1.018 5 L CA -0.908 54.085 54.840 0.256 0.000 0.811 5 L CB 1.528 43.803 42.059 0.361 0.000 1.271 5 L HN -0.076 nan 8.230 nan 0.000 0.443 6 K N 1.317 121.903 120.400 0.310 0.000 2.378 6 K HA 0.518 4.852 4.320 0.023 0.000 0.252 6 K C -1.607 175.272 176.600 0.464 0.000 0.931 6 K CA -0.584 55.929 56.287 0.377 0.000 0.794 6 K CB 2.680 35.237 32.500 0.096 0.000 1.181 6 K HN 0.207 nan 8.250 nan 0.000 0.425 7 F N 1.513 121.696 119.950 0.389 0.000 2.445 7 F HA 0.456 4.996 4.527 0.021 0.000 0.348 7 F C -0.077 175.866 175.800 0.237 0.000 1.125 7 F CA -0.956 57.217 58.000 0.288 0.000 0.983 7 F CB 1.294 40.407 39.000 0.187 0.000 1.198 7 F HN 0.606 nan 8.300 nan 0.000 0.436 8 G N 6.784 115.889 108.800 0.508 0.000 2.412 8 G HA2 0.667 4.641 3.960 0.023 0.000 0.318 8 G HA3 0.667 4.641 3.960 0.023 0.000 0.318 8 G C -1.077 174.051 174.900 0.380 0.000 1.146 8 G CA -0.790 44.543 45.100 0.388 0.000 0.882 8 G HN 0.748 nan 8.290 nan 0.000 0.501 9 M N 0.418 120.215 119.600 0.329 0.000 2.534 9 M HA 0.394 4.888 4.480 0.023 0.000 0.280 9 M C -0.685 175.781 176.300 0.277 0.000 1.217 9 M CA -1.053 54.450 55.300 0.339 0.000 0.893 9 M CB 1.691 34.546 32.600 0.425 0.000 1.730 9 M HN 0.254 nan 8.290 nan 0.000 0.483 10 N N 0.858 119.707 118.700 0.248 0.000 2.216 10 N HA 0.100 4.854 4.740 0.023 0.000 0.183 10 N C 0.753 176.454 175.510 0.318 0.000 1.017 10 N CA 1.254 54.453 53.050 0.248 0.000 0.861 10 N CB -0.168 38.407 38.487 0.147 0.000 0.986 10 N HN 0.797 nan 8.380 nan 0.000 0.428 11 A N 0.416 123.392 122.820 0.261 0.000 2.466 11 A HA 0.496 4.829 4.320 0.023 0.000 0.238 11 A C 0.990 178.695 177.584 0.200 0.000 1.074 11 A CA 0.254 52.451 52.037 0.266 0.000 0.774 11 A CB -0.053 19.050 19.000 0.172 0.000 1.015 11 A HN 0.241 nan 8.150 nan 0.000 0.498 12 G N -0.927 107.938 108.800 0.108 0.000 2.557 12 G HA2 0.415 4.389 3.960 0.023 0.000 0.302 12 G HA3 0.415 4.389 3.960 0.023 0.000 0.302 12 G C 1.019 175.771 174.900 -0.246 0.000 1.311 12 G CA 0.451 45.518 45.100 -0.056 0.000 1.030 12 G HN 1.197 nan 8.290 nan 0.000 0.509 13 T N -2.771 111.505 114.554 -0.462 0.000 3.072 13 T HA -0.019 4.344 4.350 0.023 0.000 0.266 13 T C 1.723 176.149 174.700 -0.456 0.000 1.127 13 T CA 1.397 62.953 62.100 -0.906 0.000 1.107 13 T CB 0.056 68.488 68.868 -0.728 0.000 0.910 13 T HN 0.176 nan 8.240 nan 0.000 0.513 14 S N 1.574 117.129 115.700 -0.242 0.000 2.597 14 S HA 0.275 4.759 4.470 0.023 0.000 0.224 14 S C 0.861 175.394 174.600 -0.110 0.000 0.955 14 S CA -0.344 57.771 58.200 -0.141 0.000 0.933 14 S CB -0.026 63.101 63.200 -0.121 0.000 0.788 14 S HN 0.806 nan 8.310 nan 0.000 0.488 15 S N 1.276 116.928 115.700 -0.079 0.000 2.672 15 S HA 0.382 4.866 4.470 0.023 0.000 0.276 15 S C 0.863 175.396 174.600 -0.112 0.000 1.207 15 S CA -0.735 57.417 58.200 -0.080 0.000 1.002 15 S CB 0.681 63.877 63.200 -0.006 0.000 0.998 15 S HN 0.080 nan 8.310 nan 0.000 0.542 16 N N 1.516 120.047 118.700 -0.283 0.000 2.120 16 N HA -0.105 4.648 4.740 0.023 0.000 0.188 16 N C 1.463 176.768 175.510 -0.341 0.000 1.024 16 N CA 1.639 54.436 53.050 -0.422 0.000 0.852 16 N CB -0.704 37.237 38.487 -0.909 0.000 1.003 16 N HN 0.764 nan 8.380 nan 0.000 0.424 17 E N -0.006 120.028 120.200 -0.276 0.000 2.070 17 E HA -0.203 4.161 4.350 0.023 0.000 0.197 17 E C 1.768 178.386 176.600 0.030 0.000 1.004 17 E CA 1.052 57.291 56.400 -0.268 0.000 0.805 17 E CB -0.380 29.206 29.700 -0.190 0.000 0.744 17 E HN 0.475 nan 8.360 nan 0.000 0.451 18 Y N 1.223 121.496 120.300 -0.044 0.000 2.200 18 Y HA -0.206 4.358 4.550 0.023 0.000 0.290 18 Y C 2.224 178.119 175.900 -0.008 0.000 1.137 18 Y CA 1.821 59.909 58.100 -0.020 0.000 1.163 18 Y CB 0.081 38.526 38.460 -0.024 0.000 0.988 18 Y HN -0.129 nan 8.280 nan 0.000 0.518 19 K N -0.121 120.347 120.400 0.114 0.000 2.057 19 K HA -0.162 4.172 4.320 0.023 0.000 0.207 19 K C 2.180 178.881 176.600 0.168 0.000 1.049 19 K CA 1.165 57.517 56.287 0.109 0.000 0.931 19 K CB -0.334 32.231 32.500 0.108 0.000 0.714 19 K HN 0.380 nan 8.250 nan 0.000 0.440 20 A N 0.795 123.717 122.820 0.171 0.000 1.929 20 A HA -0.020 4.313 4.320 0.023 0.000 0.216 20 A C 2.262 180.040 177.584 0.323 0.000 1.176 20 A CA 1.554 53.812 52.037 0.369 0.000 0.628 20 A CB -0.625 18.601 19.000 0.377 0.000 0.816 20 A HN 0.441 nan 8.150 nan 0.000 0.444 21 A N -0.109 122.796 122.820 0.141 0.000 1.933 21 A HA -0.165 4.169 4.320 0.023 0.000 0.218 21 A C 1.892 179.435 177.584 -0.069 0.000 1.175 21 A CA 1.604 53.602 52.037 -0.065 0.000 0.628 21 A CB -0.483 18.148 19.000 -0.615 0.000 0.814 21 A HN 0.631 nan 8.150 nan 0.000 0.444 22 E N -0.928 119.164 120.200 -0.180 0.000 2.077 22 E HA -0.223 4.141 4.350 0.023 0.000 0.193 22 E C 2.044 178.617 176.600 -0.045 0.000 0.989 22 E CA 1.405 57.704 56.400 -0.168 0.000 0.800 22 E CB -0.260 29.327 29.700 -0.190 0.000 0.746 22 E HN 0.767 nan 8.360 nan 0.000 0.452 23 M N 0.364 119.978 119.600 0.023 0.000 2.086 23 M HA -0.191 4.303 4.480 0.023 0.000 0.261 23 M C 2.175 178.515 176.300 0.066 0.000 1.067 23 M CA 1.467 56.766 55.300 -0.001 0.000 1.116 23 M CB -0.189 32.381 32.600 -0.050 0.000 1.348 23 M HN 0.110 nan 8.290 nan 0.000 0.407 24 F N 1.355 121.309 119.950 0.007 0.000 2.065 24 F HA -0.203 4.338 4.527 0.023 0.000 0.298 24 F C 2.296 178.078 175.800 -0.032 0.000 1.112 24 F CA 2.036 60.044 58.000 0.013 0.000 1.212 24 F CB -0.992 38.081 39.000 0.122 0.000 0.975 24 F HN 0.241 nan 8.300 nan 0.000 0.476 25 A N 0.056 122.794 122.820 -0.138 0.000 1.908 25 A HA -0.259 4.075 4.320 0.023 0.000 0.218 25 A C 2.355 179.826 177.584 -0.188 0.000 1.181 25 A CA 2.009 53.900 52.037 -0.243 0.000 0.627 25 A CB -0.916 18.018 19.000 -0.109 0.000 0.818 25 A HN 0.527 nan 8.150 nan 0.000 0.445 26 K N -0.354 119.974 120.400 -0.120 0.000 2.057 26 K HA -0.176 4.158 4.320 0.023 0.000 0.206 26 K C 2.091 178.631 176.600 -0.099 0.000 1.050 26 K CA 1.560 57.791 56.287 -0.092 0.000 0.935 26 K CB -0.179 32.277 32.500 -0.072 0.000 0.715 26 K HN 0.619 nan 8.250 nan 0.000 0.439 27 E N 0.112 120.247 120.200 -0.108 0.000 2.077 27 E HA -0.154 4.210 4.350 0.023 0.000 0.193 27 E C 1.842 178.368 176.600 -0.123 0.000 0.989 27 E CA 1.197 57.541 56.400 -0.094 0.000 0.800 27 E CB 0.156 29.821 29.700 -0.059 0.000 0.746 27 E HN 0.138 nan 8.360 nan 0.000 0.452 28 V N 1.409 121.189 119.914 -0.223 0.000 2.343 28 V HA -0.249 3.885 4.120 0.023 0.000 0.247 28 V C 2.505 178.524 176.094 -0.126 0.000 1.051 28 V CA 2.107 64.272 62.300 -0.226 0.000 1.036 28 V CB -0.514 31.049 31.823 -0.433 0.000 0.654 28 V HN 0.273 nan 8.190 nan 0.000 0.451 29 K N 0.046 120.377 120.400 -0.115 0.000 2.032 29 K HA -0.237 4.097 4.320 0.023 0.000 0.209 29 K C 2.123 178.699 176.600 -0.040 0.000 1.048 29 K CA 1.983 58.236 56.287 -0.057 0.000 0.927 29 K CB -0.111 32.360 32.500 -0.049 0.000 0.712 29 K HN 0.579 nan 8.250 nan 0.000 0.441 30 E N 0.213 120.383 120.200 -0.049 0.000 2.028 30 E HA -0.155 4.209 4.350 0.023 0.000 0.191 30 E C 1.920 178.503 176.600 -0.028 0.000 0.988 30 E CA 1.311 57.690 56.400 -0.035 0.000 0.799 30 E CB 0.105 29.782 29.700 -0.038 0.000 0.755 30 E HN 0.240 nan 8.360 nan 0.000 0.447 31 K N 0.538 120.917 120.400 -0.035 0.000 2.366 31 K HA -0.002 4.332 4.320 0.023 0.000 0.198 31 K C 2.010 178.599 176.600 -0.019 0.000 1.044 31 K CA 0.909 57.181 56.287 -0.025 0.000 0.973 31 K CB 0.193 32.677 32.500 -0.027 0.000 0.767 31 K HN 0.052 nan 8.250 nan 0.000 0.475 32 S N 0.629 116.317 115.700 -0.020 0.000 2.593 32 S HA -0.030 4.454 4.470 0.023 0.000 0.217 32 S C 0.345 174.952 174.600 0.012 0.000 0.966 32 S CA -0.105 58.093 58.200 -0.003 0.000 0.914 32 S CB 0.040 63.242 63.200 0.004 0.000 0.776 32 S HN 0.156 nan 8.310 nan 0.000 0.523 33 Q N -0.097 119.705 119.800 0.003 0.000 2.475 33 Q HA -0.215 4.139 4.340 0.023 0.000 0.280 33 Q C 1.022 177.030 176.000 0.015 0.000 1.234 33 Q CA 0.893 56.700 55.803 0.007 0.000 0.873 33 Q CB -2.542 26.201 28.738 0.009 0.000 1.256 33 Q HN 1.374 nan 8.270 nan 0.000 0.475 34 G N -0.644 108.165 108.800 0.015 0.000 2.179 34 G HA2 -0.395 3.579 3.960 0.023 0.000 0.260 34 G HA3 -0.395 3.579 3.960 0.023 0.000 0.260 34 G C 0.906 175.834 174.900 0.047 0.000 0.977 34 G CA 0.763 45.876 45.100 0.022 0.000 0.641 34 G HN 0.415 nan 8.290 nan 0.000 0.533 35 K N -0.508 119.934 120.400 0.070 0.000 2.148 35 K HA 0.165 4.499 4.320 0.023 0.000 0.204 35 K C 1.000 177.726 176.600 0.211 0.000 1.050 35 K CA 0.897 57.264 56.287 0.134 0.000 0.942 35 K CB 0.142 32.747 32.500 0.176 0.000 0.724 35 K HN 0.524 nan 8.250 nan 0.000 0.446 36 I N 1.283 121.942 120.570 0.148 0.000 2.433 36 I HA 0.160 4.344 4.170 0.023 0.000 0.292 36 I C -0.704 175.465 176.117 0.086 0.000 1.001 36 I CA -0.555 60.838 61.300 0.156 0.000 1.119 36 I CB 1.953 40.005 38.000 0.087 0.000 1.289 36 I HN -0.049 nan 8.210 nan 0.000 0.438 37 E N 6.626 126.891 120.200 0.107 0.000 2.210 37 E HA 0.562 4.926 4.350 0.023 0.000 0.266 37 E C -1.122 175.544 176.600 0.111 0.000 0.883 37 E CA -0.638 55.806 56.400 0.072 0.000 0.761 37 E CB 2.891 32.632 29.700 0.068 0.000 1.156 37 E HN 0.442 nan 8.360 nan 0.000 0.412 38 I N 2.289 122.906 120.570 0.078 0.000 2.355 38 I HA 0.218 4.402 4.170 0.023 0.000 0.288 38 I C -0.200 175.999 176.117 0.137 0.000 0.999 38 I CA -0.402 60.989 61.300 0.151 0.000 1.163 38 I CB 1.604 39.651 38.000 0.077 0.000 1.316 38 I HN 0.320 nan 8.210 nan 0.000 0.454 39 S N 6.812 122.639 115.700 0.211 0.000 2.585 39 S HA 0.611 5.095 4.470 0.023 0.000 0.277 39 S C -0.199 174.519 174.600 0.195 0.000 1.241 39 S CA -0.636 57.652 58.200 0.147 0.000 1.041 39 S CB 1.222 64.527 63.200 0.175 0.000 0.987 39 S HN 0.348 nan 8.310 nan 0.000 0.512 40 L N 2.704 123.916 121.223 -0.017 0.000 2.309 40 L HA 0.471 4.824 4.340 0.023 0.000 0.282 40 L C -1.263 175.522 176.870 -0.141 0.000 1.036 40 L CA -0.612 54.250 54.840 0.036 0.000 0.806 40 L CB 0.693 42.707 42.059 -0.075 0.000 1.220 40 L HN 0.714 nan 8.230 nan 0.000 0.429 41 Y N 3.090 123.504 120.300 0.190 0.000 2.787 41 Y HA 0.287 4.849 4.550 0.020 0.000 0.352 41 Y C -2.179 173.831 175.900 0.183 0.000 1.027 41 Y CA -1.957 56.246 58.100 0.172 0.000 1.219 41 Y CB 0.743 39.295 38.460 0.154 0.000 1.110 41 Y HN 0.394 nan 8.280 nan 0.000 0.614 42 P HA 0.143 nan 4.420 nan 0.000 0.293 42 P C 0.067 177.466 177.300 0.165 0.000 1.304 42 P CA -0.271 62.961 63.100 0.220 0.000 0.767 42 P CB 1.198 32.992 31.700 0.158 0.000 1.247 43 S N -1.935 113.856 115.700 0.152 0.000 3.587 43 S HA -0.163 4.321 4.470 0.023 0.000 0.337 43 S C 0.512 175.199 174.600 0.145 0.000 1.119 43 S CA 1.103 59.377 58.200 0.124 0.000 0.976 43 S CB -2.634 60.591 63.200 0.042 0.000 0.922 43 S HN 0.574 nan 8.310 nan 0.000 0.503 44 S N -1.255 114.555 115.700 0.183 0.000 3.521 44 S HA -0.348 4.136 4.470 0.023 0.000 0.328 44 S C 1.356 176.039 174.600 0.139 0.000 1.165 44 S CA 1.475 59.775 58.200 0.166 0.000 0.941 44 S CB -1.539 61.761 63.200 0.167 0.000 0.951 44 S HN 1.034 nan 8.310 nan 0.000 0.539 45 Q N 0.584 120.476 119.800 0.154 0.000 2.291 45 Q HA 0.027 4.381 4.340 0.023 0.000 0.205 45 Q C 1.563 177.639 176.000 0.127 0.000 0.970 45 Q CA 1.339 57.227 55.803 0.142 0.000 0.876 45 Q CB -0.308 28.534 28.738 0.173 0.000 0.935 45 Q HN 0.747 nan 8.270 nan 0.000 0.455 46 L N 0.302 121.601 121.223 0.127 0.000 2.592 46 L HA 0.365 4.719 4.340 0.023 0.000 0.227 46 L C 0.824 177.733 176.870 0.065 0.000 1.127 46 L CA 0.210 55.094 54.840 0.074 0.000 0.884 46 L CB 0.151 42.239 42.059 0.047 0.000 1.065 46 L HN 0.473 nan 8.230 nan 0.000 0.457 47 G N 0.575 109.424 108.800 0.081 0.000 2.373 47 G HA2 -0.144 3.830 3.960 0.023 0.000 0.634 47 G HA3 -0.144 3.830 3.960 0.023 0.000 0.634 47 G C -1.242 173.712 174.900 0.090 0.000 1.267 47 G CA -0.296 44.848 45.100 0.073 0.000 1.008 47 G HN 0.185 nan 8.290 nan 0.000 0.497 48 D N -0.774 119.673 120.400 0.080 0.000 2.478 48 D HA 0.397 5.051 4.640 0.023 0.000 0.274 48 D C 1.371 177.713 176.300 0.070 0.000 1.234 48 D CA 0.406 54.457 54.000 0.086 0.000 1.069 48 D CB 0.173 41.018 40.800 0.075 0.000 1.113 48 D HN 0.496 nan 8.370 nan 0.000 0.571 49 D N -0.456 119.978 120.400 0.056 0.000 2.219 49 D HA -0.180 4.474 4.640 0.023 0.000 0.205 49 D C 1.704 178.012 176.300 0.015 0.000 0.970 49 D CA 0.820 54.844 54.000 0.041 0.000 0.851 49 D CB -0.283 40.531 40.800 0.025 0.000 0.943 49 D HN 0.376 nan 8.370 nan 0.000 0.488 50 R N 0.725 121.229 120.500 0.006 0.000 2.081 50 R HA 0.045 4.399 4.340 0.023 0.000 0.235 50 R C 2.567 178.887 176.300 0.032 0.000 1.131 50 R CA 1.486 57.589 56.100 0.006 0.000 0.960 50 R CB -0.421 29.873 30.300 -0.011 0.000 0.856 50 R HN 0.256 nan 8.270 nan 0.000 0.436 51 A N 1.052 123.892 122.820 0.033 0.000 1.898 51 A HA -0.142 4.192 4.320 0.023 0.000 0.216 51 A C 2.175 179.777 177.584 0.030 0.000 1.181 51 A CA 1.324 53.381 52.037 0.034 0.000 0.620 51 A CB -0.394 18.628 19.000 0.036 0.000 0.819 51 A HN 0.182 nan 8.150 nan 0.000 0.442 52 M N -0.697 118.925 119.600 0.036 0.000 2.229 52 M HA -0.041 4.453 4.480 0.023 0.000 0.264 52 M C 2.033 178.341 176.300 0.014 0.000 1.063 52 M CA 1.039 56.357 55.300 0.030 0.000 1.114 52 M CB -0.418 32.216 32.600 0.057 0.000 1.387 52 M HN 0.364 nan 8.290 nan 0.000 0.420 53 L N -0.004 121.231 121.223 0.020 0.000 2.083 53 L HA -0.234 4.120 4.340 0.023 0.000 0.209 53 L C 2.430 179.306 176.870 0.011 0.000 1.083 53 L CA 1.380 56.230 54.840 0.017 0.000 0.752 53 L CB -0.531 41.544 42.059 0.027 0.000 0.899 53 L HN 0.274 nan 8.230 nan 0.000 0.433 54 K N -0.336 120.079 120.400 0.026 0.000 2.097 54 K HA -0.207 4.127 4.320 0.023 0.000 0.206 54 K C 2.135 178.732 176.600 -0.005 0.000 1.049 54 K CA 1.341 57.638 56.287 0.017 0.000 0.933 54 K CB -0.107 32.412 32.500 0.032 0.000 0.717 54 K HN 0.400 nan 8.250 nan 0.000 0.442 55 Q N 0.431 120.225 119.800 -0.009 0.000 2.119 55 Q HA -0.132 4.222 4.340 0.023 0.000 0.201 55 Q C 2.028 178.002 176.000 -0.044 0.000 0.972 55 Q CA 0.997 56.785 55.803 -0.025 0.000 0.847 55 Q CB -0.053 28.669 28.738 -0.027 0.000 0.903 55 Q HN 0.116 nan 8.270 nan 0.000 0.433 56 L N 1.026 122.219 121.223 -0.050 0.000 2.046 56 L HA -0.209 4.145 4.340 0.023 0.000 0.208 56 L C 2.296 179.128 176.870 -0.064 0.000 1.077 56 L CA 1.741 56.536 54.840 -0.076 0.000 0.747 56 L CB -0.485 41.526 42.059 -0.080 0.000 0.896 56 L HN 0.104 nan 8.230 nan 0.000 0.432 57 K N -0.067 120.305 120.400 -0.048 0.000 2.032 57 K HA -0.224 4.109 4.320 0.023 0.000 0.209 57 K C 1.468 178.045 176.600 -0.039 0.000 1.048 57 K CA 1.894 58.153 56.287 -0.047 0.000 0.927 57 K CB -0.152 32.319 32.500 -0.048 0.000 0.712 57 K HN 0.509 nan 8.250 nan 0.000 0.441 58 D N -1.855 118.526 120.400 -0.032 0.000 2.340 58 D HA 0.051 4.705 4.640 0.023 0.000 0.220 58 D C 1.007 177.289 176.300 -0.030 0.000 1.039 58 D CA 0.786 54.770 54.000 -0.026 0.000 0.866 58 D CB 0.392 41.182 40.800 -0.017 0.000 0.913 58 D HN 0.425 nan 8.370 nan 0.000 0.523 59 G N -0.040 108.734 108.800 -0.043 0.000 2.176 59 G HA2 -0.339 3.635 3.960 0.023 0.000 0.253 59 G HA3 -0.339 3.635 3.960 0.023 0.000 0.253 59 G C 1.134 176.004 174.900 -0.050 0.000 0.979 59 G CA 0.690 45.760 45.100 -0.049 0.000 0.641 59 G HN 0.666 nan 8.290 nan 0.000 0.530 60 S N -1.403 114.269 115.700 -0.048 0.000 2.528 60 S HA 0.571 5.055 4.470 0.023 0.000 0.219 60 S C 0.583 175.142 174.600 -0.068 0.000 0.985 60 S CA 0.956 59.127 58.200 -0.048 0.000 0.914 60 S CB 0.599 63.776 63.200 -0.040 0.000 0.776 60 S HN 1.231 nan 8.310 nan 0.000 0.526 61 L N 1.247 122.423 121.223 -0.078 0.000 2.386 61 L HA 0.549 4.903 4.340 0.023 0.000 0.271 61 L C -0.270 176.516 176.870 -0.139 0.000 0.993 61 L CA -0.269 54.516 54.840 -0.092 0.000 0.819 61 L CB 1.834 43.850 42.059 -0.072 0.000 1.294 61 L HN -0.133 nan 8.230 nan 0.000 0.414 62 D N 3.377 123.674 120.400 -0.171 0.000 2.201 62 D HA 0.077 4.731 4.640 0.023 0.000 0.209 62 D C -0.350 175.519 176.300 -0.719 0.000 0.961 62 D CA 1.566 55.311 54.000 -0.424 0.000 0.861 62 D CB 0.325 40.880 40.800 -0.409 0.000 0.997 62 D HN 0.282 nan 8.370 nan 0.000 0.486 63 F N -0.442 119.356 119.950 -0.253 0.000 2.576 63 F HA 0.479 5.019 4.527 0.022 0.000 0.313 63 F C 0.358 175.728 175.800 -0.716 0.000 1.078 63 F CA -0.682 56.947 58.000 -0.619 0.000 0.921 63 F CB 2.575 40.907 39.000 -1.114 0.000 1.232 63 F HN -0.394 nan 8.300 nan 0.000 0.459 64 T N 0.822 115.054 114.554 -0.536 0.000 2.739 64 T HA 0.614 4.978 4.350 0.023 0.000 0.303 64 T C -1.884 172.658 174.700 -0.262 0.000 1.389 64 T CA -0.569 61.341 62.100 -0.316 0.000 1.001 64 T CB 0.758 69.601 68.868 -0.041 0.000 1.436 64 T HN 0.214 nan 8.240 nan 0.000 0.500 65 F N 1.423 121.443 119.950 0.116 0.000 2.425 65 F HA 0.855 5.394 4.527 0.020 0.000 0.331 65 F C 0.676 176.485 175.800 0.016 0.000 1.085 65 F CA -0.550 57.472 58.000 0.037 0.000 1.028 65 F CB 1.796 40.823 39.000 0.044 0.000 1.177 65 F HN 0.734 nan 8.300 nan 0.000 0.487 66 A N 1.844 124.802 122.820 0.229 0.000 2.594 66 A HA 0.622 4.956 4.320 0.023 0.000 0.295 66 A C -1.123 176.515 177.584 0.090 0.000 1.071 66 A CA -0.918 51.185 52.037 0.110 0.000 0.685 66 A CB 1.084 20.125 19.000 0.068 0.000 1.285 66 A HN 0.706 nan 8.150 nan 0.000 0.405 67 E N 0.510 120.719 120.200 0.015 0.000 2.349 67 E HA 0.342 4.706 4.350 0.023 0.000 0.265 67 E C 0.659 177.290 176.600 0.051 0.000 1.064 67 E CA -0.105 56.289 56.400 -0.011 0.000 0.886 67 E CB 1.021 30.693 29.700 -0.045 0.000 1.036 67 E HN 0.574 nan 8.360 nan 0.000 0.413 68 S N 1.520 117.146 115.700 -0.124 0.000 2.374 68 S HA -0.272 4.212 4.470 0.023 0.000 0.227 68 S C 1.868 176.429 174.600 -0.066 0.000 1.037 68 S CA 1.431 59.431 58.200 -0.334 0.000 1.024 68 S CB -0.234 62.148 63.200 -1.362 0.000 0.861 68 S HN 0.670 nan 8.310 nan 0.000 0.456 69 A N 1.354 124.165 122.820 -0.015 0.000 2.019 69 A HA -0.073 4.260 4.320 0.023 0.000 0.219 69 A C 2.025 179.701 177.584 0.153 0.000 1.164 69 A CA 1.512 53.667 52.037 0.197 0.000 0.644 69 A CB -0.454 18.649 19.000 0.172 0.000 0.805 69 A HN 0.288 nan 8.150 nan 0.000 0.449 70 R N -0.689 119.835 120.500 0.040 0.000 2.189 70 R HA -0.010 4.343 4.340 0.023 0.000 0.223 70 R C 0.928 177.116 176.300 -0.186 0.000 1.092 70 R CA 0.993 57.021 56.100 -0.121 0.000 0.989 70 R CB -1.012 29.139 30.300 -0.247 0.000 0.876 70 R HN 0.521 nan 8.270 nan 0.000 0.457 71 F N 1.304 121.358 119.950 0.174 0.000 2.771 71 F HA -0.051 4.493 4.527 0.028 0.000 0.299 71 F C 2.066 178.025 175.800 0.265 0.000 1.177 71 F CA 0.806 59.010 58.000 0.340 0.000 1.450 71 F CB -0.330 38.910 39.000 0.400 0.000 1.114 71 F HN 0.243 nan 8.300 nan 0.000 0.587 72 Q N 0.553 120.510 119.800 0.262 0.000 2.297 72 Q HA -0.183 4.171 4.340 0.023 0.000 0.208 72 Q C 1.676 177.654 176.000 -0.037 0.000 0.981 72 Q CA 1.461 57.380 55.803 0.193 0.000 0.876 72 Q CB -0.684 28.168 28.738 0.191 0.000 0.921 72 Q HN 0.494 nan 8.270 nan 0.000 0.446 73 L N -0.616 120.415 121.223 -0.321 0.000 2.265 73 L HA -0.083 4.271 4.340 0.023 0.000 0.215 73 L C 1.263 177.616 176.870 -0.862 0.000 1.117 73 L CA 0.999 55.425 54.840 -0.689 0.000 0.782 73 L CB -0.171 41.232 42.059 -1.093 0.000 0.914 73 L HN 0.231 nan 8.230 nan 0.000 0.441 74 F N -2.740 117.113 119.950 -0.162 0.000 2.637 74 F HA 0.159 4.699 4.527 0.023 0.000 0.284 74 F C 0.013 175.439 175.800 -0.623 0.000 1.105 74 F CA -0.595 57.119 58.000 -0.476 0.000 1.356 74 F CB 0.212 38.752 39.000 -0.767 0.000 1.096 74 F HN -0.202 nan 8.300 nan 0.000 0.616 75 Y N 0.247 120.732 120.300 0.309 0.000 2.488 75 Y HA 0.411 4.975 4.550 0.025 0.000 0.330 75 Y C -2.138 173.904 175.900 0.237 0.000 1.013 75 Y CA -3.455 54.801 58.100 0.260 0.000 1.304 75 Y CB 0.545 39.183 38.460 0.296 0.000 1.098 75 Y HN -0.186 nan 8.280 nan 0.000 0.498 76 P HA -0.239 nan 4.420 nan 0.000 0.217 76 P C 1.445 178.920 177.300 0.292 0.000 1.148 76 P CA 1.799 65.023 63.100 0.207 0.000 0.828 76 P CB 0.413 32.176 31.700 0.105 0.000 0.783 77 E N 0.052 120.419 120.200 0.279 0.000 2.338 77 E HA -0.127 4.237 4.350 0.023 0.000 0.197 77 E C 1.646 178.488 176.600 0.403 0.000 1.007 77 E CA 1.371 57.945 56.400 0.291 0.000 0.849 77 E CB -1.092 28.684 29.700 0.126 0.000 0.774 77 E HN 0.172 nan 8.360 nan 0.000 0.506 78 A N 1.454 124.597 122.820 0.538 0.000 2.216 78 A HA 0.233 4.567 4.320 0.023 0.000 0.214 78 A C 2.369 180.262 177.584 0.515 0.000 1.160 78 A CA 1.054 53.504 52.037 0.688 0.000 0.725 78 A CB -0.492 18.945 19.000 0.729 0.000 0.784 78 A HN 0.376 nan 8.150 nan 0.000 0.472 79 A N -0.463 122.585 122.820 0.380 0.000 2.076 79 A HA -0.070 4.264 4.320 0.023 0.000 0.220 79 A C 2.139 179.713 177.584 -0.016 0.000 1.160 79 A CA 1.521 53.697 52.037 0.231 0.000 0.653 79 A CB -0.926 18.244 19.000 0.282 0.000 0.801 79 A HN 0.760 nan 8.150 nan 0.000 0.455 80 V N -1.149 118.668 119.914 -0.163 0.000 2.453 80 V HA -0.265 3.869 4.120 0.023 0.000 0.252 80 V C 2.081 178.018 176.094 -0.261 0.000 1.068 80 V CA 2.285 64.319 62.300 -0.443 0.000 1.070 80 V CB -0.766 30.750 31.823 -0.512 0.000 0.664 80 V HN 0.596 nan 8.190 nan 0.000 0.461 81 F N 0.451 120.402 119.950 0.001 0.000 2.408 81 F HA 0.100 4.641 4.527 0.023 0.000 0.300 81 F C 1.884 177.685 175.800 0.001 0.000 1.090 81 F CA 1.226 59.245 58.000 0.033 0.000 1.427 81 F CB -0.295 38.766 39.000 0.101 0.000 1.070 81 F HN 0.293 nan 8.300 nan 0.000 0.549 82 A N -0.621 122.289 122.820 0.149 0.000 2.624 82 A HA 0.362 4.696 4.320 0.023 0.000 0.287 82 A C 0.187 177.818 177.584 0.079 0.000 1.087 82 A CA -0.374 51.722 52.037 0.099 0.000 0.964 82 A CB -0.453 18.616 19.000 0.115 0.000 1.231 82 A HN 0.092 nan 8.150 nan 0.000 0.551 83 L N 1.698 122.912 121.223 -0.015 0.000 2.477 83 L HA 0.179 4.533 4.340 0.023 0.000 0.272 83 L C -2.345 174.610 176.870 0.141 0.000 1.157 83 L CA -1.486 53.367 54.840 0.022 0.000 0.889 83 L CB 0.515 42.420 42.059 -0.257 0.000 1.158 83 L HN 0.081 nan 8.230 nan 0.000 0.473 84 P HA -0.015 nan 4.420 nan 0.000 0.264 84 P C -0.642 176.776 177.300 0.196 0.000 1.193 84 P CA 0.348 63.498 63.100 0.083 0.000 0.763 84 P CB 0.192 31.992 31.700 0.168 0.000 0.810 85 Y N -0.291 120.124 120.300 0.192 0.000 4.936 85 Y HA -0.284 4.281 4.550 0.024 0.000 0.260 85 Y C 1.614 177.557 175.900 0.072 0.000 0.928 85 Y CA 0.563 58.758 58.100 0.158 0.000 1.869 85 Y CB -2.667 35.926 38.460 0.221 0.000 1.344 85 Y HN 0.109 nan 8.280 nan 0.000 0.521 86 V N 0.284 120.246 119.914 0.079 0.000 2.283 86 V HA -0.149 3.985 4.120 0.023 0.000 0.243 86 V C 1.466 177.522 176.094 -0.062 0.000 1.039 86 V CA 1.373 63.615 62.300 -0.097 0.000 1.016 86 V CB -0.157 31.492 31.823 -0.290 0.000 0.650 86 V HN 0.190 nan 8.190 nan 0.000 0.449 87 I N 1.098 121.645 120.570 -0.038 0.000 2.436 87 I HA 0.078 4.262 4.170 0.023 0.000 0.289 87 I C 1.374 177.511 176.117 0.033 0.000 1.083 87 I CA 0.560 61.856 61.300 -0.007 0.000 1.372 87 I CB 0.979 38.999 38.000 0.035 0.000 1.408 87 I HN 0.197 nan 8.210 nan 0.000 0.516 88 S N 5.700 121.417 115.700 0.029 0.000 2.377 88 S HA -0.032 4.452 4.470 0.023 0.000 0.223 88 S C 0.582 175.215 174.600 0.055 0.000 1.030 88 S CA 0.813 59.043 58.200 0.050 0.000 0.970 88 S CB -0.086 63.133 63.200 0.032 0.000 0.830 88 S HN 0.904 nan 8.310 nan 0.000 0.473 89 N N -1.493 117.233 118.700 0.044 0.000 3.308 89 N HA 0.141 4.895 4.740 0.023 0.000 0.276 89 N C -0.111 175.431 175.510 0.055 0.000 1.533 89 N CA -0.789 52.285 53.050 0.040 0.000 0.878 89 N CB -0.071 38.423 38.487 0.011 0.000 1.566 89 N HN -0.100 nan 8.380 nan 0.000 0.546 90 Y N 0.643 120.844 120.300 -0.166 0.000 2.242 90 Y HA 0.041 4.605 4.550 0.023 0.000 0.291 90 Y C 1.362 177.224 175.900 -0.064 0.000 1.137 90 Y CA 1.799 59.798 58.100 -0.168 0.000 1.181 90 Y CB -0.504 37.672 38.460 -0.473 0.000 0.989 90 Y HN 0.535 nan 8.280 nan 0.000 0.527 91 N N -0.028 118.585 118.700 -0.146 0.000 2.094 91 N HA -0.193 4.561 4.740 0.023 0.000 0.191 91 N C 2.010 177.439 175.510 -0.135 0.000 1.023 91 N CA 1.890 54.837 53.050 -0.172 0.000 0.857 91 N CB -0.774 37.668 38.487 -0.075 0.000 1.013 91 N HN 0.317 nan 8.380 nan 0.000 0.426 92 V N 1.436 121.309 119.914 -0.069 0.000 2.358 92 V HA -0.160 3.974 4.120 0.023 0.000 0.246 92 V C 2.430 178.517 176.094 -0.011 0.000 1.047 92 V CA 1.683 63.963 62.300 -0.033 0.000 1.035 92 V CB -0.995 30.819 31.823 -0.015 0.000 0.658 92 V HN 0.304 nan 8.190 nan 0.000 0.452 93 A N -0.764 122.057 122.820 0.001 0.000 1.933 93 A HA -0.286 4.047 4.320 0.023 0.000 0.218 93 A C 2.198 179.792 177.584 0.016 0.000 1.175 93 A CA 1.959 54.056 52.037 0.100 0.000 0.628 93 A CB -0.448 18.654 19.000 0.169 0.000 0.814 93 A HN 0.627 nan 8.150 nan 0.000 0.444 94 Q N -0.488 119.190 119.800 -0.203 0.000 2.046 94 Q HA -0.163 4.191 4.340 0.023 0.000 0.200 94 Q C 2.073 178.115 176.000 0.070 0.000 0.975 94 Q CA 1.760 57.499 55.803 -0.108 0.000 0.836 94 Q CB -0.181 28.391 28.738 -0.278 0.000 0.896 94 Q HN 0.653 nan 8.270 nan 0.000 0.428 95 K N 0.276 120.686 120.400 0.017 0.000 2.155 95 K HA -0.038 4.296 4.320 0.023 0.000 0.203 95 K C 2.056 178.694 176.600 0.063 0.000 1.052 95 K CA 0.881 57.198 56.287 0.049 0.000 0.948 95 K CB -0.081 32.424 32.500 0.009 0.000 0.728 95 K HN 0.122 nan 8.250 nan 0.000 0.448 96 A N 1.313 124.173 122.820 0.068 0.000 1.902 96 A HA -0.168 4.166 4.320 0.023 0.000 0.217 96 A C 2.078 179.747 177.584 0.141 0.000 1.181 96 A CA 1.293 53.387 52.037 0.094 0.000 0.623 96 A CB -0.441 18.594 19.000 0.059 0.000 0.818 96 A HN 0.227 nan 8.150 nan 0.000 0.443 97 L N -2.287 118.995 121.223 0.098 0.000 2.068 97 L HA 0.138 4.491 4.340 0.023 0.000 0.204 97 L C 1.806 178.453 176.870 -0.371 0.000 1.076 97 L CA 1.898 56.619 54.840 -0.198 0.000 0.753 97 L CB -0.494 41.247 42.059 -0.530 0.000 0.910 97 L HN 0.322 nan 8.230 nan 0.000 0.439 98 F N -1.601 118.344 119.950 -0.008 0.000 2.717 98 F HA 0.203 4.744 4.527 0.023 0.000 0.295 98 F C 1.206 176.990 175.800 -0.027 0.000 1.117 98 F CA 0.158 58.137 58.000 -0.034 0.000 1.361 98 F CB 0.044 39.019 39.000 -0.042 0.000 1.112 98 F HN 0.111 nan 8.300 nan 0.000 0.594 99 D N -0.132 120.351 120.400 0.138 0.000 2.650 99 D HA 0.123 4.777 4.640 0.023 0.000 0.265 99 D C -0.074 176.258 176.300 0.053 0.000 1.339 99 D CA 0.244 54.294 54.000 0.083 0.000 0.816 99 D CB 0.287 41.127 40.800 0.067 0.000 1.091 99 D HN 0.105 nan 8.370 nan 0.000 0.483 100 T N -3.247 111.337 114.554 0.050 0.000 2.916 100 T HA 0.362 4.726 4.350 0.023 0.000 0.292 100 T C 1.070 175.796 174.700 0.043 0.000 1.055 100 T CA -0.669 61.465 62.100 0.057 0.000 1.009 100 T CB 2.032 70.963 68.868 0.105 0.000 1.118 100 T HN -0.301 nan 8.240 nan 0.000 0.497 101 E N 0.534 120.766 120.200 0.054 0.000 2.077 101 E HA -0.053 4.311 4.350 0.023 0.000 0.193 101 E C 1.490 178.119 176.600 0.047 0.000 0.989 101 E CA 1.017 57.440 56.400 0.038 0.000 0.800 101 E CB -0.454 29.271 29.700 0.041 0.000 0.746 101 E HN 0.755 nan 8.360 nan 0.000 0.452 102 F N 1.422 121.349 119.950 -0.038 0.000 2.069 102 F HA -0.142 4.399 4.527 0.022 0.000 0.298 102 F C 2.174 177.953 175.800 -0.035 0.000 1.113 102 F CA 2.129 60.104 58.000 -0.041 0.000 1.214 102 F CB -0.791 38.179 39.000 -0.051 0.000 0.978 102 F HN 0.008 nan 8.300 nan 0.000 0.474 103 G N 0.195 108.755 108.800 -0.401 0.000 2.404 103 G HA2 -0.240 3.734 3.960 0.023 0.000 0.215 103 G HA3 -0.240 3.734 3.960 0.023 0.000 0.215 103 G C 1.734 176.418 174.900 -0.360 0.000 1.174 103 G CA 0.806 45.624 45.100 -0.470 0.000 0.780 103 G HN 0.396 nan 8.290 nan 0.000 0.537 104 K N 0.164 120.443 120.400 -0.202 0.000 2.103 104 K HA -0.101 4.233 4.320 0.023 0.000 0.207 104 K C 2.147 178.637 176.600 -0.183 0.000 1.048 104 K CA 1.416 57.616 56.287 -0.145 0.000 0.930 104 K CB -0.160 32.304 32.500 -0.060 0.000 0.716 104 K HN 0.339 nan 8.250 nan 0.000 0.444 105 D N 0.763 121.043 120.400 -0.200 0.000 2.144 105 D HA -0.158 4.496 4.640 0.023 0.000 0.200 105 D C 1.816 177.930 176.300 -0.309 0.000 0.978 105 D CA 0.516 54.395 54.000 -0.200 0.000 0.833 105 D CB 0.066 40.781 40.800 -0.142 0.000 0.961 105 D HN 0.002 nan 8.370 nan 0.000 0.470 106 L N 0.465 121.426 121.223 -0.437 0.000 2.012 106 L HA -0.066 4.288 4.340 0.023 0.000 0.210 106 L C 2.075 178.682 176.870 -0.439 0.000 1.073 106 L CA 1.580 56.113 54.840 -0.512 0.000 0.748 106 L CB -0.582 41.122 42.059 -0.591 0.000 0.891 106 L HN 0.208 nan 8.230 nan 0.000 0.431 107 I N -0.643 119.699 120.570 -0.379 0.000 2.226 107 I HA -0.327 3.857 4.170 0.023 0.000 0.245 107 I C 2.431 178.408 176.117 -0.234 0.000 1.100 107 I CA 1.439 62.550 61.300 -0.315 0.000 1.374 107 I CB -0.419 37.436 38.000 -0.242 0.000 1.057 107 I HN 0.265 nan 8.210 nan 0.000 0.413 108 K N 0.841 121.122 120.400 -0.198 0.000 2.057 108 K HA -0.162 4.171 4.320 0.023 0.000 0.207 108 K C 2.142 178.652 176.600 -0.149 0.000 1.049 108 K CA 1.255 57.457 56.287 -0.143 0.000 0.931 108 K CB -0.100 32.331 32.500 -0.115 0.000 0.714 108 K HN 0.274 nan 8.250 nan 0.000 0.440 109 K N 0.527 120.799 120.400 -0.213 0.000 2.057 109 K HA -0.064 4.270 4.320 0.023 0.000 0.206 109 K C 2.149 178.688 176.600 -0.102 0.000 1.050 109 K CA 1.372 57.547 56.287 -0.186 0.000 0.935 109 K CB -0.099 32.145 32.500 -0.428 0.000 0.715 109 K HN 0.118 nan 8.250 nan 0.000 0.439 110 M N 0.870 120.360 119.600 -0.184 0.000 2.108 110 M HA -0.222 4.271 4.480 0.023 0.000 0.261 110 M C 1.916 178.151 176.300 -0.108 0.000 1.066 110 M CA 1.604 56.805 55.300 -0.165 0.000 1.107 110 M CB -0.340 32.027 32.600 -0.387 0.000 1.356 110 M HN 0.113 nan 8.290 nan 0.000 0.406 111 D N 0.495 120.827 120.400 -0.113 0.000 2.077 111 D HA -0.174 4.480 4.640 0.023 0.000 0.196 111 D C 1.887 178.157 176.300 -0.051 0.000 0.986 111 D CA 1.545 55.498 54.000 -0.077 0.000 0.829 111 D CB -0.064 40.693 40.800 -0.072 0.000 0.983 111 D HN 0.229 nan 8.370 nan 0.000 0.453 112 K N -0.435 119.939 120.400 -0.045 0.000 2.025 112 K HA -0.124 4.210 4.320 0.023 0.000 0.207 112 K C 1.158 177.751 176.600 -0.011 0.000 1.049 112 K CA 1.746 58.019 56.287 -0.023 0.000 0.933 112 K CB 0.081 32.568 32.500 -0.021 0.000 0.714 112 K HN 0.099 nan 8.250 nan 0.000 0.438 113 D N -0.119 120.282 120.400 0.002 0.000 2.324 113 D HA 0.019 4.673 4.640 0.023 0.000 0.212 113 D C 1.573 177.843 176.300 -0.050 0.000 0.984 113 D CA 0.707 54.714 54.000 0.013 0.000 0.885 113 D CB 0.348 41.209 40.800 0.101 0.000 0.996 113 D HN 0.229 nan 8.370 nan 0.000 0.505 114 L N -0.455 120.724 121.223 -0.073 0.000 2.766 114 L HA 0.313 4.667 4.340 0.023 0.000 0.242 114 L C 1.070 177.888 176.870 -0.087 0.000 1.136 114 L CA 0.136 54.891 54.840 -0.141 0.000 0.933 114 L CB 0.509 42.460 42.059 -0.181 0.000 1.241 114 L HN 0.047 nan 8.230 nan 0.000 0.522 115 G N 1.785 110.548 108.800 -0.061 0.000 2.176 115 G HA2 -0.243 3.731 3.960 0.023 0.000 0.252 115 G HA3 -0.243 3.731 3.960 0.023 0.000 0.252 115 G C 0.097 174.962 174.900 -0.058 0.000 1.024 115 G CA 0.417 45.485 45.100 -0.052 0.000 0.755 115 G HN 0.315 nan 8.290 nan 0.000 0.507 116 V N -3.443 116.434 119.914 -0.062 0.000 2.735 116 V HA 0.932 5.065 4.120 0.023 0.000 0.310 116 V C -0.021 176.011 176.094 -0.104 0.000 1.061 116 V CA -0.427 61.828 62.300 -0.075 0.000 0.913 116 V CB 2.225 34.035 31.823 -0.023 0.000 1.005 116 V HN 0.349 nan 8.190 nan 0.000 0.428 117 T N 6.001 120.466 114.554 -0.148 0.000 2.771 117 T HA 0.543 4.907 4.350 0.023 0.000 0.281 117 T C -0.583 174.021 174.700 -0.160 0.000 0.982 117 T CA -0.202 61.789 62.100 -0.181 0.000 0.978 117 T CB 1.178 69.862 68.868 -0.308 0.000 0.930 117 T HN 0.815 nan 8.240 nan 0.000 0.447 118 L N 5.523 126.679 121.223 -0.112 0.000 2.325 118 L HA 0.361 4.715 4.340 0.023 0.000 0.284 118 L C 0.547 177.410 176.870 -0.011 0.000 1.089 118 L CA -0.041 54.769 54.840 -0.050 0.000 0.836 118 L CB -0.405 41.618 42.059 -0.061 0.000 1.184 118 L HN 0.728 nan 8.230 nan 0.000 0.444 119 L N 3.143 124.372 121.223 0.010 0.000 2.168 119 L HA 0.192 4.546 4.340 0.023 0.000 0.203 119 L C 0.720 177.617 176.870 0.044 0.000 1.078 119 L CA 0.725 55.574 54.840 0.014 0.000 0.780 119 L CB -0.236 41.834 42.059 0.018 0.000 0.939 119 L HN 0.836 nan 8.230 nan 0.000 0.451 120 S N -1.896 113.864 115.700 0.100 0.000 2.587 120 S HA 0.361 4.844 4.470 0.023 0.000 0.269 120 S C -1.188 173.550 174.600 0.230 0.000 1.154 120 S CA -0.883 57.375 58.200 0.098 0.000 0.824 120 S CB 2.311 65.448 63.200 -0.106 0.000 1.118 120 S HN 0.109 nan 8.310 nan 0.000 0.462 121 Q N 0.493 120.444 119.800 0.251 0.000 2.337 121 Q HA 0.740 5.094 4.340 0.023 0.000 0.270 121 Q C -1.143 175.004 176.000 0.246 0.000 1.043 121 Q CA -0.915 55.053 55.803 0.275 0.000 0.794 121 Q CB 1.948 30.902 28.738 0.359 0.000 1.281 121 Q HN 1.144 nan 8.270 nan 0.000 0.446 122 A N 2.821 125.720 122.820 0.132 0.000 2.387 122 A HA 0.548 4.882 4.320 0.023 0.000 0.303 122 A C -1.958 175.539 177.584 -0.145 0.000 1.145 122 A CA -0.567 51.454 52.037 -0.027 0.000 0.801 122 A CB 0.975 19.709 19.000 -0.443 0.000 1.342 122 A HN 0.754 nan 8.150 nan 0.000 0.440 123 Y N 0.602 120.483 120.300 -0.698 0.000 2.304 123 Y HA 0.419 4.984 4.550 0.025 0.000 0.328 123 Y C 0.469 175.894 175.900 -0.791 0.000 1.123 123 Y CA -0.406 57.127 58.100 -0.945 0.000 1.218 123 Y CB 1.129 38.828 38.460 -1.268 0.000 1.207 123 Y HN 0.701 nan 8.280 nan 0.000 0.495 124 N N 2.774 120.745 118.700 -1.215 0.000 2.291 124 N HA 0.365 5.119 4.740 0.023 0.000 0.244 124 N C -0.666 173.827 175.510 -1.695 0.000 1.216 124 N CA 0.662 52.632 53.050 -1.800 0.000 0.879 124 N CB 0.485 38.449 38.487 -0.872 0.000 1.167 124 N HN 1.038 nan 8.380 nan 0.000 0.515 125 G N -0.662 107.025 108.800 -1.856 0.000 2.699 125 G HA2 -0.176 3.798 3.960 0.023 0.000 0.686 125 G HA3 -0.176 3.798 3.960 0.023 0.000 0.686 125 G C -0.782 173.842 174.900 -0.460 0.000 1.301 125 G CA -0.774 43.719 45.100 -1.012 0.000 0.816 125 G HN 0.070 nan 8.290 nan 0.000 0.595 126 T N 2.138 116.617 114.554 -0.125 0.000 2.767 126 T HA 0.555 4.919 4.350 0.023 0.000 0.284 126 T C 0.919 175.540 174.700 -0.133 0.000 0.973 126 T CA -0.492 61.574 62.100 -0.057 0.000 0.996 126 T CB 0.798 69.703 68.868 0.061 0.000 0.927 126 T HN 0.644 nan 8.240 nan 0.000 0.456 127 R N 2.798 123.125 120.500 -0.289 0.000 2.543 127 R HA 0.314 4.667 4.340 0.023 0.000 0.277 127 R C 0.277 176.381 176.300 -0.327 0.000 1.074 127 R CA -0.536 55.348 56.100 -0.360 0.000 1.076 127 R CB 0.434 30.372 30.300 -0.603 0.000 0.993 127 R HN 0.513 nan 8.270 nan 0.000 0.459 128 Q N 0.588 120.368 119.800 -0.033 0.000 2.552 128 Q HA 0.424 4.777 4.340 0.023 0.000 0.289 128 Q C -0.687 175.441 176.000 0.214 0.000 1.097 128 Q CA -0.697 55.168 55.803 0.104 0.000 0.812 128 Q CB 2.237 31.015 28.738 0.066 0.000 1.460 128 Q HN 0.485 nan 8.270 nan 0.000 0.452 129 T N 1.455 116.113 114.554 0.174 0.000 2.815 129 T HA 0.480 4.843 4.350 0.023 0.000 0.289 129 T C -0.199 174.559 174.700 0.096 0.000 1.000 129 T CA -0.611 61.586 62.100 0.163 0.000 0.958 129 T CB 1.004 69.983 68.868 0.186 0.000 0.944 129 T HN 0.643 nan 8.240 nan 0.000 0.442 130 T N 0.391 114.988 114.554 0.072 0.000 2.934 130 T HA 0.863 5.227 4.350 0.023 0.000 0.283 130 T C 0.006 174.735 174.700 0.048 0.000 1.005 130 T CA -0.699 61.429 62.100 0.047 0.000 1.041 130 T CB 1.369 70.245 68.868 0.014 0.000 1.042 130 T HN 0.705 nan 8.240 nan 0.000 0.505 131 S N 0.473 116.224 115.700 0.086 0.000 2.636 131 S HA 0.382 4.866 4.470 0.023 0.000 0.268 131 S C -0.072 174.631 174.600 0.172 0.000 1.159 131 S CA -0.679 57.566 58.200 0.074 0.000 0.815 131 S CB 0.901 64.121 63.200 0.034 0.000 1.130 131 S HN 0.851 nan 8.310 nan 0.000 0.471 132 N N -0.033 118.734 118.700 0.112 0.000 2.280 132 N HA 0.149 4.903 4.740 0.023 0.000 0.192 132 N C 0.146 175.761 175.510 0.174 0.000 1.109 132 N CA -0.338 52.816 53.050 0.174 0.000 0.855 132 N CB -0.242 38.280 38.487 0.059 0.000 0.974 132 N HN 0.816 nan 8.380 nan 0.000 0.482 133 R N -1.832 118.607 120.500 -0.101 0.000 2.739 133 R HA 0.778 5.132 4.340 0.023 0.000 0.271 133 R C -1.198 174.497 176.300 -1.009 0.000 1.010 133 R CA -1.027 54.711 56.100 -0.604 0.000 0.897 133 R CB 0.874 30.997 30.300 -0.295 0.000 1.236 133 R HN -0.070 nan 8.270 nan 0.000 0.466 134 A N 2.165 124.139 122.820 -1.411 0.000 2.462 134 A HA 0.335 4.669 4.320 0.023 0.000 0.243 134 A C 0.003 177.393 177.584 -0.322 0.000 1.076 134 A CA -0.320 51.198 52.037 -0.865 0.000 0.773 134 A CB -0.127 18.563 19.000 -0.518 0.000 1.010 134 A HN 0.633 nan 8.150 nan 0.000 0.493 135 I N 2.900 123.395 120.570 -0.125 0.000 2.361 135 I HA 0.142 4.326 4.170 0.023 0.000 0.282 135 I C 0.416 176.557 176.117 0.041 0.000 1.075 135 I CA -0.010 61.286 61.300 -0.008 0.000 1.205 135 I CB 0.557 38.597 38.000 0.066 0.000 1.406 135 I HN 0.818 nan 8.210 nan 0.000 0.481 136 N N 2.449 121.167 118.700 0.031 0.000 2.415 136 N HA 0.003 4.757 4.740 0.023 0.000 0.176 136 N C 0.265 175.836 175.510 0.102 0.000 1.042 136 N CA 0.122 53.208 53.050 0.060 0.000 0.902 136 N CB 0.394 38.902 38.487 0.034 0.000 0.986 136 N HN 0.645 nan 8.380 nan 0.000 0.447 137 S N -1.476 114.298 115.700 0.123 0.000 2.643 137 S HA 0.250 4.734 4.470 0.023 0.000 0.270 137 S C 0.395 175.094 174.600 0.166 0.000 1.166 137 S CA -0.882 57.422 58.200 0.172 0.000 0.815 137 S CB 0.498 63.750 63.200 0.085 0.000 1.139 137 S HN 0.024 nan 8.310 nan 0.000 0.472 138 I N 1.091 121.703 120.570 0.070 0.000 2.423 138 I HA -0.093 4.091 4.170 0.023 0.000 0.254 138 I C 2.463 178.462 176.117 -0.196 0.000 1.151 138 I CA 1.663 62.765 61.300 -0.330 0.000 1.421 138 I CB -0.623 37.003 38.000 -0.624 0.000 1.079 138 I HN 0.855 nan 8.210 nan 0.000 0.431 139 A N 0.131 122.894 122.820 -0.096 0.000 1.978 139 A HA -0.257 4.076 4.320 0.023 0.000 0.220 139 A C 1.870 179.408 177.584 -0.076 0.000 1.170 139 A CA 2.042 54.029 52.037 -0.083 0.000 0.636 139 A CB -0.573 18.396 19.000 -0.051 0.000 0.810 139 A HN 0.473 nan 8.150 nan 0.000 0.448 140 D N -0.576 119.793 120.400 -0.051 0.000 2.348 140 D HA -0.060 4.594 4.640 0.023 0.000 0.216 140 D C 1.613 177.876 176.300 -0.062 0.000 0.970 140 D CA 0.640 54.608 54.000 -0.053 0.000 0.889 140 D CB -0.116 40.661 40.800 -0.039 0.000 0.912 140 D HN 0.338 nan 8.370 nan 0.000 0.524 141 M N 0.302 119.854 119.600 -0.080 0.000 2.419 141 M HA -0.027 4.467 4.480 0.023 0.000 0.264 141 M C 0.925 177.150 176.300 -0.125 0.000 1.082 141 M CA 0.396 55.633 55.300 -0.106 0.000 1.119 141 M CB -0.720 31.776 32.600 -0.172 0.000 1.398 141 M HN -0.238 nan 8.290 nan 0.000 0.453 142 K N 1.441 121.769 120.400 -0.121 0.000 2.419 142 K HA 0.262 4.596 4.320 0.023 0.000 0.282 142 K C 1.057 177.599 176.600 -0.097 0.000 1.056 142 K CA 1.057 57.275 56.287 -0.115 0.000 1.035 142 K CB -0.374 32.065 32.500 -0.102 0.000 0.921 142 K HN 0.483 nan 8.250 nan 0.000 0.472 143 G N 3.242 111.982 108.800 -0.100 0.000 2.189 143 G HA2 -0.313 3.661 3.960 0.023 0.000 0.267 143 G HA3 -0.313 3.661 3.960 0.023 0.000 0.267 143 G C -0.079 174.773 174.900 -0.079 0.000 0.975 143 G CA 0.301 45.350 45.100 -0.085 0.000 0.644 143 G HN 0.602 nan 8.290 nan 0.000 0.537 144 L N 1.158 122.331 121.223 -0.084 0.000 2.513 144 L HA 0.389 4.743 4.340 0.023 0.000 0.272 144 L C 0.831 177.659 176.870 -0.070 0.000 1.187 144 L CA 0.381 55.177 54.840 -0.073 0.000 0.895 144 L CB 0.273 42.291 42.059 -0.070 0.000 1.147 144 L HN 0.186 nan 8.230 nan 0.000 0.483 145 K N 6.154 126.517 120.400 -0.060 0.000 2.228 145 K HA 0.205 4.539 4.320 0.023 0.000 0.284 145 K C -0.859 175.710 176.600 -0.052 0.000 1.088 145 K CA -0.383 55.870 56.287 -0.056 0.000 0.941 145 K CB 0.226 32.696 32.500 -0.051 0.000 1.158 145 K HN 0.383 nan 8.250 nan 0.000 0.438 146 L N 3.944 125.137 121.223 -0.050 0.000 2.262 146 L HA 0.204 4.558 4.340 0.023 0.000 0.288 146 L C 0.043 176.901 176.870 -0.020 0.000 1.035 146 L CA -0.380 54.440 54.840 -0.033 0.000 0.820 146 L CB 0.717 42.757 42.059 -0.032 0.000 1.204 146 L HN 0.425 nan 8.230 nan 0.000 0.424 147 R N 4.480 124.965 120.500 -0.025 0.000 2.570 147 R HA 0.405 4.759 4.340 0.023 0.000 0.277 147 R C -1.169 175.149 176.300 0.031 0.000 1.039 147 R CA 0.150 56.243 56.100 -0.012 0.000 1.065 147 R CB 0.525 30.800 30.300 -0.042 0.000 0.964 147 R HN 0.575 nan 8.270 nan 0.000 0.428 148 V N 1.749 121.690 119.914 0.045 0.000 3.040 148 V HA 0.663 4.797 4.120 0.023 0.000 0.312 148 V C -2.506 173.634 176.094 0.076 0.000 1.115 148 V CA -2.464 59.882 62.300 0.077 0.000 0.998 148 V CB 2.009 33.879 31.823 0.080 0.000 1.042 148 V HN 0.700 nan 8.190 nan 0.000 0.433 149 P HA 0.148 nan 4.420 nan 0.000 0.274 149 P C -0.516 176.816 177.300 0.053 0.000 1.260 149 P CA -0.262 62.883 63.100 0.076 0.000 0.793 149 P CB 0.412 32.145 31.700 0.057 0.000 1.048 150 N N -0.163 118.563 118.700 0.042 0.000 3.050 150 N HA 0.316 5.070 4.740 0.023 0.000 0.289 150 N C -0.338 175.180 175.510 0.013 0.000 1.209 150 N CA 0.252 53.318 53.050 0.025 0.000 1.154 150 N CB -0.500 37.999 38.487 0.021 0.000 1.444 150 N HN 0.400 nan 8.380 nan 0.000 0.529 151 A N -0.327 122.509 122.820 0.026 0.000 2.459 151 A HA 0.651 4.985 4.320 0.023 0.000 0.296 151 A C 0.764 178.381 177.584 0.055 0.000 1.039 151 A CA -0.607 51.447 52.037 0.029 0.000 0.698 151 A CB 1.153 20.172 19.000 0.031 0.000 1.261 151 A HN 0.305 nan 8.150 nan 0.000 0.405 152 A N 1.407 124.267 122.820 0.067 0.000 1.933 152 A HA -0.030 4.304 4.320 0.023 0.000 0.218 152 A C 2.122 179.787 177.584 0.134 0.000 1.175 152 A CA 2.794 54.889 52.037 0.096 0.000 0.628 152 A CB -1.139 17.933 19.000 0.120 0.000 0.814 152 A HN 1.490 nan 8.150 nan 0.000 0.444 153 T N -0.839 113.820 114.554 0.175 0.000 2.821 153 T HA -0.154 4.210 4.350 0.023 0.000 0.267 153 T C 1.536 176.345 174.700 0.182 0.000 1.046 153 T CA 1.620 63.859 62.100 0.233 0.000 1.139 153 T CB -0.645 68.358 68.868 0.225 0.000 0.871 153 T HN 0.546 nan 8.240 nan 0.000 0.454 154 N N 1.571 120.359 118.700 0.146 0.000 2.171 154 N HA 0.148 4.902 4.740 0.023 0.000 0.184 154 N C 1.796 177.396 175.510 0.151 0.000 1.021 154 N CA 0.633 53.785 53.050 0.171 0.000 0.854 154 N CB -0.595 37.973 38.487 0.136 0.000 0.994 154 N HN 0.251 nan 8.380 nan 0.000 0.426 155 L N 0.413 121.683 121.223 0.079 0.000 2.042 155 L HA -0.190 4.164 4.340 0.023 0.000 0.210 155 L C 2.330 179.185 176.870 -0.026 0.000 1.076 155 L CA 1.330 56.184 54.840 0.023 0.000 0.749 155 L CB -0.472 41.593 42.059 0.009 0.000 0.893 155 L HN 0.240 nan 8.230 nan 0.000 0.432 156 A N -1.070 121.714 122.820 -0.060 0.000 1.930 156 A HA -0.277 4.057 4.320 0.023 0.000 0.217 156 A C 2.157 179.704 177.584 -0.061 0.000 1.175 156 A CA 1.437 53.345 52.037 -0.215 0.000 0.627 156 A CB -0.873 17.589 19.000 -0.896 0.000 0.815 156 A HN 0.497 nan 8.150 nan 0.000 0.443 157 Y N 0.995 121.254 120.300 -0.069 0.000 2.081 157 Y HA -0.239 4.324 4.550 0.021 0.000 0.280 157 Y C 2.610 178.501 175.900 -0.015 0.000 1.163 157 Y CA 1.649 59.754 58.100 0.007 0.000 1.135 157 Y CB -0.822 37.651 38.460 0.022 0.000 0.970 157 Y HN 0.299 nan 8.280 nan 0.000 0.498 158 A N 0.548 123.224 122.820 -0.239 0.000 1.877 158 A HA -0.238 4.096 4.320 0.023 0.000 0.216 158 A C 2.377 179.784 177.584 -0.294 0.000 1.186 158 A CA 2.107 53.940 52.037 -0.339 0.000 0.620 158 A CB -0.916 18.005 19.000 -0.131 0.000 0.822 158 A HN 0.590 nan 8.150 nan 0.000 0.443 159 K N -1.596 118.663 120.400 -0.234 0.000 2.009 159 K HA -0.198 4.136 4.320 0.023 0.000 0.210 159 K C 1.811 178.188 176.600 -0.370 0.000 1.049 159 K CA 1.947 58.045 56.287 -0.315 0.000 0.929 159 K CB -0.400 31.861 32.500 -0.397 0.000 0.714 159 K HN 0.509 nan 8.250 nan 0.000 0.440 160 Y N 0.460 120.616 120.300 -0.240 0.000 2.439 160 Y HA -0.112 4.452 4.550 0.023 0.000 0.292 160 Y C 2.010 177.780 175.900 -0.217 0.000 1.130 160 Y CA 0.965 58.950 58.100 -0.192 0.000 1.254 160 Y CB 0.083 38.455 38.460 -0.146 0.000 1.000 160 Y HN 0.056 nan 8.280 nan 0.000 0.554 161 V N -3.249 116.544 119.914 -0.203 0.000 3.461 161 V HA 0.385 4.519 4.120 0.023 0.000 0.267 161 V C 1.580 177.498 176.094 -0.295 0.000 1.186 161 V CA 0.982 63.096 62.300 -0.310 0.000 1.154 161 V CB -0.452 31.087 31.823 -0.474 0.000 0.802 161 V HN 0.452 nan 8.190 nan 0.000 0.474 162 G N -0.646 108.003 108.800 -0.251 0.000 2.159 162 G HA2 -0.019 3.954 3.960 0.023 0.000 0.227 162 G HA3 -0.019 3.954 3.960 0.023 0.000 0.227 162 G C 0.360 175.143 174.900 -0.194 0.000 0.986 162 G CA 0.133 45.107 45.100 -0.210 0.000 0.651 162 G HN 1.500 nan 8.290 nan 0.000 0.523 163 A N -0.117 122.573 122.820 -0.217 0.000 2.259 163 A HA 0.792 5.126 4.320 0.023 0.000 0.278 163 A C 0.713 178.207 177.584 -0.150 0.000 1.107 163 A CA 0.654 52.587 52.037 -0.174 0.000 0.828 163 A CB 0.666 19.556 19.000 -0.183 0.000 1.111 163 A HN 1.045 nan 8.150 nan 0.000 0.498 164 S N 2.445 118.075 115.700 -0.116 0.000 2.474 164 S HA 0.476 4.960 4.470 0.023 0.000 0.320 164 S C -2.676 171.876 174.600 -0.081 0.000 1.067 164 S CA -0.950 57.191 58.200 -0.097 0.000 1.127 164 S CB 0.662 63.814 63.200 -0.081 0.000 0.971 164 S HN 0.555 nan 8.310 nan 0.000 0.472 165 P HA 0.293 nan 4.420 nan 0.000 0.279 165 P C -0.733 176.544 177.300 -0.039 0.000 1.239 165 P CA -0.387 62.680 63.100 -0.055 0.000 0.789 165 P CB 0.654 32.322 31.700 -0.054 0.000 0.933 166 T N 4.599 119.137 114.554 -0.026 0.000 2.892 166 T HA 0.376 4.739 4.350 0.023 0.000 0.311 166 T C -2.522 172.176 174.700 -0.002 0.000 1.033 166 T CA -1.485 60.604 62.100 -0.018 0.000 0.991 166 T CB 1.001 69.856 68.868 -0.022 0.000 0.981 166 T HN 0.329 nan 8.240 nan 0.000 0.457 167 P HA 0.433 nan 4.420 nan 0.000 0.280 167 P C -0.715 176.600 177.300 0.025 0.000 1.244 167 P CA -0.520 62.592 63.100 0.020 0.000 0.784 167 P CB 0.762 32.472 31.700 0.016 0.000 0.913 168 M N 0.594 120.220 119.600 0.043 0.000 2.732 168 M HA 0.718 5.212 4.480 0.023 0.000 0.272 168 M C -1.390 174.964 176.300 0.089 0.000 1.203 168 M CA -1.192 54.139 55.300 0.053 0.000 0.841 168 M CB 1.757 34.381 32.600 0.041 0.000 1.685 168 M HN 0.201 nan 8.290 nan 0.000 0.492 169 A N 1.062 123.941 122.820 0.098 0.000 2.425 169 A HA 0.396 4.729 4.320 0.023 0.000 0.242 169 A C 0.338 178.059 177.584 0.228 0.000 1.077 169 A CA -0.281 51.845 52.037 0.147 0.000 0.781 169 A CB -0.119 18.956 19.000 0.125 0.000 1.020 169 A HN 0.861 nan 8.150 nan 0.000 0.494 170 F N 2.119 122.126 119.950 0.094 0.000 2.161 170 F HA -0.216 4.322 4.527 0.019 0.000 0.300 170 F C 2.643 178.539 175.800 0.161 0.000 1.089 170 F CA 2.397 60.482 58.000 0.142 0.000 1.282 170 F CB -0.501 38.580 39.000 0.135 0.000 1.010 170 F HN 0.587 nan 8.300 nan 0.000 0.485 171 S N -0.792 115.012 115.700 0.173 0.000 2.442 171 S HA -0.149 4.335 4.470 0.023 0.000 0.236 171 S C 1.548 176.171 174.600 0.038 0.000 1.007 171 S CA 1.256 59.484 58.200 0.047 0.000 0.965 171 S CB -0.445 62.802 63.200 0.078 0.000 0.773 171 S HN 0.455 nan 8.310 nan 0.000 0.504 172 E N 0.882 121.123 120.200 0.068 0.000 2.474 172 E HA 0.203 4.567 4.350 0.023 0.000 0.194 172 E C 2.008 178.638 176.600 0.049 0.000 1.041 172 E CA 0.192 56.626 56.400 0.057 0.000 0.874 172 E CB -0.220 29.512 29.700 0.053 0.000 0.914 172 E HN 0.471 nan 8.360 nan 0.000 0.498 173 V N 0.748 120.691 119.914 0.048 0.000 2.358 173 V HA -0.261 3.872 4.120 0.023 0.000 0.246 173 V C 2.177 178.236 176.094 -0.058 0.000 1.047 173 V CA 1.604 63.876 62.300 -0.046 0.000 1.035 173 V CB -0.714 31.040 31.823 -0.115 0.000 0.658 173 V HN 0.228 nan 8.190 nan 0.000 0.452 174 Y N 0.473 120.793 120.300 0.033 0.000 2.114 174 Y HA -0.310 4.250 4.550 0.017 0.000 0.282 174 Y C 2.318 178.210 175.900 -0.012 0.000 1.165 174 Y CA 2.155 60.302 58.100 0.078 0.000 1.148 174 Y CB -0.152 38.384 38.460 0.127 0.000 0.972 174 Y HN 0.234 nan 8.280 nan 0.000 0.504 175 L N 0.397 121.736 121.223 0.193 0.000 2.083 175 L HA -0.084 4.270 4.340 0.023 0.000 0.209 175 L C 2.414 179.272 176.870 -0.020 0.000 1.083 175 L CA 2.054 56.954 54.840 0.101 0.000 0.752 175 L CB -1.192 40.922 42.059 0.092 0.000 0.899 175 L HN 0.260 nan 8.230 nan 0.000 0.433 176 A N -0.549 122.244 122.820 -0.044 0.000 1.902 176 A HA -0.139 4.195 4.320 0.023 0.000 0.217 176 A C 2.222 179.734 177.584 -0.120 0.000 1.181 176 A CA 1.920 53.915 52.037 -0.071 0.000 0.623 176 A CB -0.802 18.157 19.000 -0.068 0.000 0.818 176 A HN 0.505 nan 8.150 nan 0.000 0.443 177 L N -1.116 119.988 121.223 -0.197 0.000 2.027 177 L HA -0.211 4.143 4.340 0.023 0.000 0.206 177 L C 2.888 179.628 176.870 -0.215 0.000 1.074 177 L CA 1.755 56.453 54.840 -0.237 0.000 0.745 177 L CB -0.670 41.173 42.059 -0.359 0.000 0.898 177 L HN 0.561 nan 8.230 nan 0.000 0.433 178 Q N 0.232 119.871 119.800 -0.268 0.000 2.096 178 Q HA -0.222 4.132 4.340 0.023 0.000 0.204 178 Q C 1.965 177.907 176.000 -0.097 0.000 0.982 178 Q CA 2.380 58.060 55.803 -0.205 0.000 0.850 178 Q CB -0.016 28.616 28.738 -0.176 0.000 0.901 178 Q HN 0.597 nan 8.270 nan 0.000 0.422 179 T N -2.191 112.320 114.554 -0.071 0.000 3.148 179 T HA 0.059 4.423 4.350 0.023 0.000 0.253 179 T C 0.451 175.124 174.700 -0.045 0.000 1.134 179 T CA 0.394 62.469 62.100 -0.042 0.000 1.051 179 T CB -0.026 68.827 68.868 -0.025 0.000 0.959 179 T HN 0.370 nan 8.240 nan 0.000 0.525 180 N N 0.691 119.353 118.700 -0.062 0.000 2.708 180 N HA -0.224 4.530 4.740 0.023 0.000 0.249 180 N C 1.101 176.583 175.510 -0.046 0.000 1.097 180 N CA 0.762 53.780 53.050 -0.054 0.000 0.710 180 N CB -1.418 37.046 38.487 -0.039 0.000 1.032 180 N HN 0.714 nan 8.380 nan 0.000 0.551 181 A N -0.514 122.277 122.820 -0.048 0.000 1.972 181 A HA 0.037 4.371 4.320 0.023 0.000 0.219 181 A C 1.245 178.801 177.584 -0.045 0.000 1.169 181 A CA 1.856 53.869 52.037 -0.040 0.000 0.635 181 A CB 0.102 19.081 19.000 -0.034 0.000 0.810 181 A HN 0.490 nan 8.150 nan 0.000 0.446 182 V N -4.832 115.046 119.914 -0.059 0.000 3.074 182 V HA 0.578 4.712 4.120 0.023 0.000 0.314 182 V C -0.275 175.780 176.094 -0.066 0.000 1.117 182 V CA -0.600 61.664 62.300 -0.061 0.000 1.014 182 V CB 1.748 33.530 31.823 -0.068 0.000 1.057 182 V HN 0.120 nan 8.190 nan 0.000 0.438 183 D N 1.048 121.413 120.400 -0.058 0.000 2.367 183 D HA 0.421 5.075 4.640 0.023 0.000 0.207 183 D C 0.662 176.933 176.300 -0.048 0.000 1.034 183 D CA 1.483 55.453 54.000 -0.050 0.000 0.861 183 D CB 1.243 42.015 40.800 -0.046 0.000 0.943 183 D HN 1.065 nan 8.370 nan 0.000 0.515 184 G N 0.153 108.916 108.800 -0.062 0.000 2.441 184 G HA2 0.459 4.433 3.960 0.023 0.000 0.294 184 G HA3 0.459 4.433 3.960 0.023 0.000 0.294 184 G C -1.759 173.096 174.900 -0.076 0.000 1.393 184 G CA -0.685 44.382 45.100 -0.056 0.000 0.796 184 G HN 0.079 nan 8.290 nan 0.000 0.494 185 Q N -1.463 118.300 119.800 -0.063 0.000 2.814 185 Q HA 0.780 5.134 4.340 0.023 0.000 0.322 185 Q C -1.499 174.539 176.000 0.063 0.000 0.888 185 Q CA -0.948 54.832 55.803 -0.038 0.000 0.768 185 Q CB 1.525 30.154 28.738 -0.181 0.000 1.443 185 Q HN 0.778 nan 8.270 nan 0.000 0.497 186 E N 0.002 120.278 120.200 0.127 0.000 2.291 186 E HA 0.780 5.144 4.350 0.023 0.000 0.276 186 E C -1.431 175.285 176.600 0.194 0.000 0.896 186 E CA -0.483 56.040 56.400 0.205 0.000 0.774 186 E CB 1.679 31.558 29.700 0.299 0.000 1.227 186 E HN 0.723 nan 8.360 nan 0.000 0.413 187 N N 1.559 120.363 118.700 0.173 0.000 3.127 187 N HA 0.416 5.169 4.740 0.023 0.000 0.239 187 N C -2.928 172.641 175.510 0.098 0.000 1.407 187 N CA -1.755 51.386 53.050 0.152 0.000 0.891 187 N CB 2.072 40.752 38.487 0.321 0.000 1.447 187 N HN 0.319 nan 8.380 nan 0.000 0.507 188 P HA 0.132 nan 4.420 nan 0.000 0.272 188 P C 0.602 177.993 177.300 0.150 0.000 1.240 188 P CA -0.234 62.901 63.100 0.058 0.000 0.791 188 P CB 0.637 32.345 31.700 0.013 0.000 0.978 189 L N 0.884 122.211 121.223 0.174 0.000 2.043 189 L HA -0.276 4.077 4.340 0.023 0.000 0.212 189 L C 2.338 179.385 176.870 0.295 0.000 1.075 189 L CA 2.214 57.232 54.840 0.297 0.000 0.752 189 L CB -1.162 41.098 42.059 0.335 0.000 0.891 189 L HN 0.435 nan 8.230 nan 0.000 0.432 190 A N -0.097 122.811 122.820 0.147 0.000 1.972 190 A HA -0.130 4.203 4.320 0.023 0.000 0.219 190 A C 2.499 180.116 177.584 0.054 0.000 1.169 190 A CA 1.722 53.756 52.037 -0.006 0.000 0.635 190 A CB -0.528 18.330 19.000 -0.236 0.000 0.810 190 A HN 0.428 nan 8.150 nan 0.000 0.446 191 A N -0.681 122.226 122.820 0.145 0.000 1.930 191 A HA 0.122 4.456 4.320 0.023 0.000 0.215 191 A C 2.148 179.776 177.584 0.073 0.000 1.176 191 A CA 1.362 53.489 52.037 0.150 0.000 0.632 191 A CB -0.743 18.411 19.000 0.256 0.000 0.819 191 A HN 0.346 nan 8.150 nan 0.000 0.445 192 V N 0.378 120.422 119.914 0.216 0.000 2.332 192 V HA -0.339 3.795 4.120 0.023 0.000 0.248 192 V C 2.711 179.034 176.094 0.382 0.000 1.055 192 V CA 2.393 64.852 62.300 0.265 0.000 1.038 192 V CB -0.830 31.102 31.823 0.182 0.000 0.651 192 V HN 0.782 nan 8.190 nan 0.000 0.450 193 Q N 0.016 120.111 119.800 0.490 0.000 1.990 193 Q HA -0.199 4.155 4.340 0.023 0.000 0.200 193 Q C 2.318 178.429 176.000 0.185 0.000 0.980 193 Q CA 2.033 58.088 55.803 0.421 0.000 0.832 193 Q CB -0.305 28.399 28.738 -0.057 0.000 0.897 193 Q HN 0.586 nan 8.270 nan 0.000 0.427 194 A N 0.653 123.475 122.820 0.002 0.000 1.902 194 A HA -0.180 4.154 4.320 0.023 0.000 0.217 194 A C 1.950 179.441 177.584 -0.155 0.000 1.181 194 A CA 1.471 53.463 52.037 -0.075 0.000 0.623 194 A CB -0.415 18.542 19.000 -0.073 0.000 0.818 194 A HN 0.453 nan 8.150 nan 0.000 0.443 195 Q N -0.897 118.704 119.800 -0.331 0.000 2.403 195 Q HA 0.015 4.369 4.340 0.023 0.000 0.203 195 Q C -0.282 175.463 176.000 -0.426 0.000 0.932 195 Q CA 0.434 55.882 55.803 -0.592 0.000 0.945 195 Q CB 0.232 28.130 28.738 -1.400 0.000 1.045 195 Q HN 0.595 nan 8.270 nan 0.000 0.511 196 K N -0.428 119.832 120.400 -0.234 0.000 3.129 196 K HA -0.178 4.156 4.320 0.023 0.000 0.273 196 K C 0.438 176.958 176.600 -0.133 0.000 1.123 196 K CA 0.441 56.548 56.287 -0.300 0.000 0.800 196 K CB -2.302 30.058 32.500 -0.233 0.000 1.238 196 K HN 0.169 nan 8.250 nan 0.000 0.492 197 F N 0.328 120.285 119.950 0.012 0.000 2.333 197 F HA -0.162 4.376 4.527 0.018 0.000 0.300 197 F C 2.393 178.143 175.800 -0.083 0.000 1.083 197 F CA 1.392 59.363 58.000 -0.048 0.000 1.395 197 F CB -1.228 37.776 39.000 0.007 0.000 1.056 197 F HN 0.431 nan 8.300 nan 0.000 0.529 198 Y N -0.043 120.397 120.300 0.234 0.000 2.403 198 Y HA -0.099 4.467 4.550 0.026 0.000 0.291 198 Y C 1.720 177.681 175.900 0.101 0.000 1.143 198 Y CA 0.938 59.117 58.100 0.132 0.000 1.257 198 Y CB -1.546 37.078 38.460 0.273 0.000 0.984 198 Y HN 0.151 nan 8.280 nan 0.000 0.550 199 E N 0.651 120.687 120.200 -0.273 0.000 2.268 199 E HA -0.065 4.299 4.350 0.023 0.000 0.195 199 E C 1.246 177.804 176.600 -0.070 0.000 0.995 199 E CA 1.449 57.783 56.400 -0.111 0.000 0.836 199 E CB 0.082 29.733 29.700 -0.083 0.000 0.763 199 E HN 0.597 nan 8.360 nan 0.000 0.491 200 V N -2.495 117.342 119.914 -0.128 0.000 3.199 200 V HA 0.248 4.382 4.120 0.023 0.000 0.331 200 V C -0.431 175.589 176.094 -0.124 0.000 1.446 200 V CA -0.566 61.621 62.300 -0.188 0.000 1.120 200 V CB 0.465 32.020 31.823 -0.448 0.000 1.051 200 V HN -0.088 nan 8.190 nan 0.000 0.495 201 Q N 0.802 120.570 119.800 -0.053 0.000 2.263 201 Q HA 0.509 4.863 4.340 0.023 0.000 0.266 201 Q C -0.328 175.653 176.000 -0.031 0.000 1.002 201 Q CA -0.377 55.415 55.803 -0.019 0.000 0.790 201 Q CB 2.699 31.433 28.738 -0.007 0.000 1.272 201 Q HN 0.141 nan 8.270 nan 0.000 0.435 202 K N 1.080 121.437 120.400 -0.072 0.000 2.418 202 K HA 0.195 4.529 4.320 0.023 0.000 0.195 202 K C 0.106 176.299 176.600 -0.678 0.000 1.035 202 K CA 0.691 56.761 56.287 -0.362 0.000 1.003 202 K CB 0.372 32.587 32.500 -0.475 0.000 0.793 202 K HN 0.339 nan 8.250 nan 0.000 0.494 203 F N 0.008 119.949 119.950 -0.015 0.000 2.576 203 F HA 0.432 4.972 4.527 0.022 0.000 0.313 203 F C -0.508 175.267 175.800 -0.042 0.000 1.078 203 F CA -1.456 56.533 58.000 -0.019 0.000 0.921 203 F CB 1.611 40.605 39.000 -0.010 0.000 1.232 203 F HN -0.309 nan 8.300 nan 0.000 0.459 204 L N 2.474 123.770 121.223 0.121 0.000 2.438 204 L HA 0.921 5.275 4.340 0.023 0.000 0.270 204 L C -1.345 175.540 176.870 0.025 0.000 0.972 204 L CA -0.481 54.374 54.840 0.024 0.000 0.831 204 L CB 1.549 43.559 42.059 -0.081 0.000 1.273 204 L HN 0.689 nan 8.230 nan 0.000 0.405 205 A N 5.803 128.637 122.820 0.023 0.000 2.330 205 A HA 0.735 5.069 4.320 0.023 0.000 0.327 205 A C -0.359 177.203 177.584 -0.036 0.000 1.155 205 A CA -0.661 51.367 52.037 -0.016 0.000 0.803 205 A CB 0.994 20.013 19.000 0.031 0.000 1.208 205 A HN 0.666 nan 8.150 nan 0.000 0.477 206 M N 3.878 123.413 119.600 -0.109 0.000 3.213 206 M HA 0.103 4.597 4.480 0.023 0.000 0.275 206 M C 1.326 177.603 176.300 -0.038 0.000 1.424 206 M CA 0.210 55.477 55.300 -0.054 0.000 1.561 206 M CB -0.981 31.579 32.600 -0.068 0.000 1.109 206 M HN 0.888 nan 8.290 nan 0.000 0.552 207 T N -2.378 112.175 114.554 -0.002 0.000 3.043 207 T HA 0.006 4.369 4.350 0.023 0.000 0.263 207 T C 0.914 175.705 174.700 0.152 0.000 1.094 207 T CA 0.136 62.224 62.100 -0.021 0.000 1.127 207 T CB -0.108 68.811 68.868 0.085 0.000 0.905 207 T HN 0.607 nan 8.240 nan 0.000 0.490 208 N N 2.426 121.186 118.700 0.099 0.000 2.721 208 N HA -0.196 4.557 4.740 0.023 0.000 0.249 208 N C 0.617 176.086 175.510 -0.068 0.000 1.072 208 N CA 1.153 54.230 53.050 0.045 0.000 0.710 208 N CB -1.367 37.203 38.487 0.137 0.000 0.993 208 N HN 0.870 nan 8.380 nan 0.000 0.547 209 H N -1.121 117.764 119.070 -0.308 0.000 2.520 209 H HA 0.289 4.858 4.556 0.022 0.000 0.279 209 H C 0.712 175.662 175.328 -0.630 0.000 0.990 209 H CA 0.391 55.974 56.048 -0.775 0.000 1.288 209 H CB 0.748 29.993 29.762 -0.861 0.000 1.446 209 H HN 0.292 nan 8.280 nan 0.000 0.538 210 I N 1.934 122.100 120.570 -0.673 0.000 2.619 210 I HA 0.147 4.331 4.170 0.023 0.000 0.292 210 I C -1.113 174.858 176.117 -0.244 0.000 1.100 210 I CA -1.037 60.049 61.300 -0.357 0.000 1.043 210 I CB 3.499 41.331 38.000 -0.280 0.000 1.239 210 I HN 0.006 nan 8.210 nan 0.000 0.420 211 L N 6.333 127.505 121.223 -0.086 0.000 2.262 211 L HA 0.498 4.852 4.340 0.023 0.000 0.288 211 L C -0.878 176.009 176.870 0.029 0.000 1.035 211 L CA -0.169 54.684 54.840 0.022 0.000 0.820 211 L CB 0.669 42.792 42.059 0.107 0.000 1.204 211 L HN 0.573 nan 8.230 nan 0.000 0.424 212 N N 3.691 122.360 118.700 -0.052 0.000 2.434 212 N HA 0.237 4.991 4.740 0.023 0.000 0.272 212 N C -0.342 175.118 175.510 -0.085 0.000 1.040 212 N CA -0.396 52.590 53.050 -0.106 0.000 0.956 212 N CB 1.624 39.973 38.487 -0.229 0.000 1.108 212 N HN 0.573 nan 8.380 nan 0.000 0.481 213 D N 0.661 121.052 120.400 -0.015 0.000 2.539 213 D HA 0.389 5.043 4.640 0.023 0.000 0.276 213 D C -0.565 175.656 176.300 -0.132 0.000 1.206 213 D CA -0.414 53.592 54.000 0.010 0.000 1.081 213 D CB 0.782 41.669 40.800 0.144 0.000 1.142 213 D HN 0.209 nan 8.370 nan 0.000 0.595 214 Q N -0.683 119.044 119.800 -0.122 0.000 2.280 214 Q HA 0.451 4.805 4.340 0.023 0.000 0.259 214 Q C -1.636 174.360 176.000 -0.008 0.000 0.964 214 Q CA -0.276 55.425 55.803 -0.169 0.000 0.844 214 Q CB 1.394 29.869 28.738 -0.439 0.000 1.334 214 Q HN 0.486 nan 8.270 nan 0.000 0.423 215 L N 3.813 125.094 121.223 0.098 0.000 2.295 215 L HA 0.492 4.846 4.340 0.023 0.000 0.285 215 L C -0.644 176.397 176.870 0.285 0.000 1.035 215 L CA -0.897 54.058 54.840 0.191 0.000 0.806 215 L CB 0.866 43.003 42.059 0.130 0.000 1.214 215 L HN 0.672 nan 8.230 nan 0.000 0.426 216 Y N 4.249 124.645 120.300 0.159 0.000 2.486 216 Y HA 0.367 4.933 4.550 0.026 0.000 0.348 216 Y C 0.086 175.969 175.900 -0.029 0.000 1.000 216 Y CA -0.260 57.879 58.100 0.065 0.000 1.253 216 Y CB 0.617 39.048 38.460 -0.049 0.000 1.140 216 Y HN 0.365 nan 8.280 nan 0.000 0.526 217 L N 4.462 125.692 121.223 0.012 0.000 2.334 217 L HA 0.691 5.045 4.340 0.023 0.000 0.276 217 L C -0.702 176.125 176.870 -0.071 0.000 1.014 217 L CA -1.136 53.691 54.840 -0.021 0.000 0.815 217 L CB 1.931 43.992 42.059 0.005 0.000 1.268 217 L HN 0.303 nan 8.230 nan 0.000 0.428 218 V N 1.579 121.413 119.914 -0.134 0.000 2.680 218 V HA 0.390 4.524 4.120 0.023 0.000 0.309 218 V C 0.084 176.018 176.094 -0.267 0.000 1.052 218 V CA -0.383 61.741 62.300 -0.294 0.000 0.908 218 V CB 2.319 33.945 31.823 -0.330 0.000 1.001 218 V HN 0.832 nan 8.190 nan 0.000 0.431 219 S N 4.770 120.294 115.700 -0.293 0.000 2.525 219 S HA 0.083 4.566 4.470 0.023 0.000 0.285 219 S C 1.206 175.737 174.600 -0.115 0.000 1.283 219 S CA -0.093 58.000 58.200 -0.178 0.000 1.072 219 S CB 0.175 63.270 63.200 -0.176 0.000 0.867 219 S HN 0.856 nan 8.310 nan 0.000 0.492 220 N N 3.878 122.537 118.700 -0.068 0.000 2.205 220 N HA -0.096 4.658 4.740 0.023 0.000 0.186 220 N C 1.460 176.976 175.510 0.010 0.000 1.015 220 N CA 1.090 54.137 53.050 -0.005 0.000 0.862 220 N CB -0.209 38.272 38.487 -0.010 0.000 0.986 220 N HN 0.656 nan 8.380 nan 0.000 0.429 221 E N -0.079 120.108 120.200 -0.021 0.000 2.153 221 E HA -0.065 4.299 4.350 0.023 0.000 0.194 221 E C 1.643 178.237 176.600 -0.010 0.000 0.988 221 E CA 0.952 57.343 56.400 -0.014 0.000 0.811 221 E CB -0.384 29.301 29.700 -0.025 0.000 0.746 221 E HN 0.399 nan 8.360 nan 0.000 0.466 222 T N 0.203 114.736 114.554 -0.034 0.000 2.852 222 T HA -0.092 4.272 4.350 0.023 0.000 0.256 222 T C 1.695 176.399 174.700 0.006 0.000 1.038 222 T CA 0.615 62.691 62.100 -0.040 0.000 1.141 222 T CB -0.409 68.370 68.868 -0.150 0.000 0.869 222 T HN 0.129 nan 8.240 nan 0.000 0.439 223 Y N 3.029 123.250 120.300 -0.130 0.000 2.274 223 Y HA -0.119 4.445 4.550 0.023 0.000 0.290 223 Y C 2.312 178.170 175.900 -0.070 0.000 1.145 223 Y CA 1.130 59.170 58.100 -0.099 0.000 1.203 223 Y CB -0.224 38.192 38.460 -0.074 0.000 0.984 223 Y HN 0.237 nan 8.280 nan 0.000 0.533 224 K N -0.305 120.112 120.400 0.028 0.000 2.283 224 K HA -0.140 4.194 4.320 0.023 0.000 0.202 224 K C 1.349 177.918 176.600 -0.052 0.000 1.048 224 K CA 1.845 58.115 56.287 -0.027 0.000 0.948 224 K CB -0.310 32.195 32.500 0.007 0.000 0.742 224 K HN 0.362 nan 8.250 nan 0.000 0.458 225 E N 0.848 121.025 120.200 -0.038 0.000 2.371 225 E HA 0.091 4.455 4.350 0.023 0.000 0.194 225 E C -0.018 176.549 176.600 -0.056 0.000 1.012 225 E CA -0.028 56.378 56.400 0.010 0.000 0.860 225 E CB 0.151 29.907 29.700 0.094 0.000 0.811 225 E HN 0.284 nan 8.360 nan 0.000 0.502 226 L N 2.817 123.905 121.223 -0.226 0.000 2.281 226 L HA 0.264 4.618 4.340 0.023 0.000 0.285 226 L C -2.219 174.501 176.870 -0.250 0.000 1.074 226 L CA -2.203 52.413 54.840 -0.374 0.000 0.817 226 L CB 0.447 42.237 42.059 -0.448 0.000 1.168 226 L HN -0.253 nan 8.230 nan 0.000 0.434 227 P HA -0.086 nan 4.420 nan 0.000 0.269 227 P C 0.592 177.803 177.300 -0.148 0.000 1.211 227 P CA -0.143 62.893 63.100 -0.108 0.000 0.781 227 P CB 0.592 32.266 31.700 -0.044 0.000 0.877 228 E N 2.185 122.315 120.200 -0.117 0.000 2.160 228 E HA -0.265 4.099 4.350 0.023 0.000 0.195 228 E C 0.984 177.526 176.600 -0.096 0.000 0.991 228 E CA 1.714 58.041 56.400 -0.122 0.000 0.810 228 E CB -0.248 29.406 29.700 -0.077 0.000 0.742 228 E HN 0.517 nan 8.360 nan 0.000 0.466 229 D N 0.248 120.606 120.400 -0.069 0.000 2.178 229 D HA -0.175 4.479 4.640 0.023 0.000 0.202 229 D C 2.260 178.527 176.300 -0.055 0.000 0.974 229 D CA 0.563 54.535 54.000 -0.047 0.000 0.841 229 D CB -0.615 40.168 40.800 -0.029 0.000 0.953 229 D HN 0.312 nan 8.370 nan 0.000 0.478 230 L N -0.098 121.072 121.223 -0.089 0.000 2.179 230 L HA -0.064 4.290 4.340 0.023 0.000 0.208 230 L C 2.794 179.599 176.870 -0.109 0.000 1.096 230 L CA 0.590 55.368 54.840 -0.103 0.000 0.779 230 L CB -0.370 41.589 42.059 -0.165 0.000 0.922 230 L HN -0.048 nan 8.230 nan 0.000 0.443 231 Q N 0.285 119.966 119.800 -0.199 0.000 2.096 231 Q HA -0.280 4.074 4.340 0.023 0.000 0.204 231 Q C 2.189 178.200 176.000 0.018 0.000 0.982 231 Q CA 1.738 57.383 55.803 -0.263 0.000 0.850 231 Q CB -0.112 28.298 28.738 -0.546 0.000 0.901 231 Q HN 0.357 nan 8.270 nan 0.000 0.422 232 K N 0.479 120.877 120.400 -0.004 0.000 2.057 232 K HA -0.137 4.197 4.320 0.023 0.000 0.207 232 K C 1.988 178.623 176.600 0.058 0.000 1.049 232 K CA 1.045 57.358 56.287 0.042 0.000 0.931 232 K CB 0.041 32.548 32.500 0.011 0.000 0.714 232 K HN 0.018 nan 8.250 nan 0.000 0.440 233 V N 0.821 120.754 119.914 0.031 0.000 2.287 233 V HA -0.247 3.887 4.120 0.023 0.000 0.248 233 V C 2.321 178.458 176.094 0.073 0.000 1.053 233 V CA 1.632 63.949 62.300 0.029 0.000 1.027 233 V CB -0.167 31.653 31.823 -0.005 0.000 0.646 233 V HN 0.184 nan 8.190 nan 0.000 0.447 234 V N -0.051 119.943 119.914 0.132 0.000 2.307 234 V HA -0.246 3.888 4.120 0.023 0.000 0.245 234 V C 2.446 178.741 176.094 0.335 0.000 1.045 234 V CA 2.290 64.747 62.300 0.261 0.000 1.024 234 V CB -0.634 31.442 31.823 0.421 0.000 0.651 234 V HN 0.555 nan 8.190 nan 0.000 0.449 235 K N 0.739 121.308 120.400 0.280 0.000 2.026 235 K HA -0.192 4.141 4.320 0.023 0.000 0.208 235 K C 1.733 178.409 176.600 0.127 0.000 1.048 235 K CA 2.016 58.423 56.287 0.199 0.000 0.929 235 K CB -0.612 32.001 32.500 0.188 0.000 0.713 235 K HN 0.419 nan 8.250 nan 0.000 0.439 236 D N 0.112 120.574 120.400 0.104 0.000 2.144 236 D HA -0.119 4.535 4.640 0.023 0.000 0.199 236 D C 1.756 178.102 176.300 0.076 0.000 0.984 236 D CA 1.569 55.606 54.000 0.063 0.000 0.834 236 D CB -0.361 40.465 40.800 0.043 0.000 0.955 236 D HN 0.380 nan 8.370 nan 0.000 0.465 237 A N 0.919 123.817 122.820 0.130 0.000 1.930 237 A HA 0.015 4.349 4.320 0.023 0.000 0.217 237 A C 2.302 180.048 177.584 0.270 0.000 1.175 237 A CA 1.954 54.102 52.037 0.186 0.000 0.627 237 A CB -0.609 18.471 19.000 0.135 0.000 0.815 237 A HN 0.226 nan 8.150 nan 0.000 0.443 238 A N -0.298 122.666 122.820 0.240 0.000 1.933 238 A HA -0.138 4.196 4.320 0.023 0.000 0.218 238 A C 1.948 179.346 177.584 -0.309 0.000 1.175 238 A CA 1.612 53.515 52.037 -0.222 0.000 0.628 238 A CB -0.380 18.495 19.000 -0.209 0.000 0.814 238 A HN 0.477 nan 8.150 nan 0.000 0.444 239 E N 0.454 120.588 120.200 -0.109 0.000 2.072 239 E HA -0.153 4.211 4.350 0.023 0.000 0.191 239 E C 1.687 178.252 176.600 -0.060 0.000 0.985 239 E CA 1.085 57.430 56.400 -0.092 0.000 0.801 239 E CB -0.440 29.234 29.700 -0.043 0.000 0.750 239 E HN 0.576 nan 8.360 nan 0.000 0.452 240 N N 1.135 119.827 118.700 -0.014 0.000 2.120 240 N HA -0.122 4.632 4.740 0.023 0.000 0.188 240 N C 1.798 177.340 175.510 0.054 0.000 1.024 240 N CA 1.424 54.489 53.050 0.024 0.000 0.852 240 N CB -0.378 38.128 38.487 0.031 0.000 1.003 240 N HN 0.136 nan 8.380 nan 0.000 0.424 241 A N 0.977 123.813 122.820 0.026 0.000 1.933 241 A HA 0.056 4.389 4.320 0.023 0.000 0.218 241 A C 2.362 180.012 177.584 0.109 0.000 1.175 241 A CA 1.828 53.931 52.037 0.110 0.000 0.628 241 A CB -0.769 18.291 19.000 0.101 0.000 0.814 241 A HN 0.314 nan 8.150 nan 0.000 0.444 242 A N -0.094 122.621 122.820 -0.174 0.000 1.933 242 A HA -0.166 4.168 4.320 0.023 0.000 0.218 242 A C 2.101 179.757 177.584 0.121 0.000 1.175 242 A CA 1.799 53.804 52.037 -0.054 0.000 0.628 242 A CB -0.408 18.499 19.000 -0.156 0.000 0.814 242 A HN 0.551 nan 8.150 nan 0.000 0.444 243 K N -1.831 118.635 120.400 0.111 0.000 2.097 243 K HA -0.143 4.191 4.320 0.023 0.000 0.205 243 K C 1.973 178.697 176.600 0.207 0.000 1.050 243 K CA 1.583 57.956 56.287 0.143 0.000 0.938 243 K CB -0.338 32.227 32.500 0.107 0.000 0.718 243 K HN 0.619 nan 8.250 nan 0.000 0.442 244 Y N 1.114 121.481 120.300 0.112 0.000 2.200 244 Y HA -0.248 4.315 4.550 0.023 0.000 0.290 244 Y C 2.272 178.281 175.900 0.181 0.000 1.137 244 Y CA 1.702 59.872 58.100 0.118 0.000 1.163 244 Y CB -0.615 37.902 38.460 0.095 0.000 0.988 244 Y HN 0.182 nan 8.280 nan 0.000 0.518 245 H N -0.947 118.151 119.070 0.047 0.000 2.289 245 H HA -0.185 4.385 4.556 0.022 0.000 0.296 245 H C 2.025 177.412 175.328 0.098 0.000 1.091 245 H CA 2.396 58.473 56.048 0.049 0.000 1.274 245 H CB -0.135 29.772 29.762 0.242 0.000 1.364 245 H HN 0.335 nan 8.280 nan 0.000 0.490 246 T N 0.416 115.145 114.554 0.292 0.000 2.684 246 T HA -0.199 4.165 4.350 0.023 0.000 0.267 246 T C 1.913 176.721 174.700 0.180 0.000 1.036 246 T CA 1.676 63.895 62.100 0.198 0.000 1.148 246 T CB -0.226 68.693 68.868 0.085 0.000 0.863 246 T HN 0.336 nan 8.240 nan 0.000 0.436 247 K N 0.652 121.105 120.400 0.089 0.000 2.057 247 K HA -0.026 4.308 4.320 0.023 0.000 0.207 247 K C 2.265 178.837 176.600 -0.047 0.000 1.049 247 K CA 1.007 57.315 56.287 0.034 0.000 0.931 247 K CB -0.304 32.217 32.500 0.035 0.000 0.714 247 K HN 0.297 nan 8.250 nan 0.000 0.440 248 L N -0.008 121.098 121.223 -0.196 0.000 2.042 248 L HA -0.208 4.146 4.340 0.023 0.000 0.210 248 L C 2.313 179.015 176.870 -0.279 0.000 1.076 248 L CA 1.448 56.089 54.840 -0.332 0.000 0.749 248 L CB -0.464 41.256 42.059 -0.565 0.000 0.893 248 L HN 0.156 nan 8.230 nan 0.000 0.432 249 F N -1.024 118.849 119.950 -0.129 0.000 2.163 249 F HA -0.170 4.370 4.527 0.021 0.000 0.297 249 F C 2.392 178.202 175.800 0.018 0.000 1.094 249 F CA 1.130 59.064 58.000 -0.110 0.000 1.290 249 F CB -0.651 38.208 39.000 -0.236 0.000 1.017 249 F HN -0.253 nan 8.300 nan 0.000 0.483 250 V N 0.096 120.174 119.914 0.272 0.000 2.287 250 V HA -0.310 3.824 4.120 0.023 0.000 0.248 250 V C 1.923 178.070 176.094 0.088 0.000 1.053 250 V CA 2.164 64.582 62.300 0.197 0.000 1.027 250 V CB -0.534 31.367 31.823 0.131 0.000 0.646 250 V HN 0.251 nan 8.190 nan 0.000 0.447 251 D N 0.495 120.910 120.400 0.024 0.000 2.117 251 D HA -0.098 4.556 4.640 0.023 0.000 0.197 251 D C 2.193 178.466 176.300 -0.046 0.000 0.987 251 D CA 1.588 55.577 54.000 -0.018 0.000 0.829 251 D CB -0.608 40.162 40.800 -0.050 0.000 0.961 251 D HN 0.477 nan 8.370 nan 0.000 0.460 252 G N 0.578 109.326 108.800 -0.087 0.000 2.422 252 G HA2 -0.228 3.746 3.960 0.023 0.000 0.218 252 G HA3 -0.228 3.746 3.960 0.023 0.000 0.218 252 G C 1.455 176.329 174.900 -0.044 0.000 1.140 252 G CA 0.279 45.304 45.100 -0.124 0.000 0.775 252 G HN 0.280 nan 8.290 nan 0.000 0.545 253 E N 0.245 120.465 120.200 0.034 0.000 2.268 253 E HA -0.046 4.318 4.350 0.023 0.000 0.195 253 E C 2.348 178.989 176.600 0.069 0.000 0.995 253 E CA 0.493 56.944 56.400 0.085 0.000 0.836 253 E CB 0.042 29.834 29.700 0.154 0.000 0.763 253 E HN 0.429 nan 8.360 nan 0.000 0.491 254 K N 0.488 120.913 120.400 0.042 0.000 2.103 254 K HA -0.087 4.247 4.320 0.023 0.000 0.204 254 K C 1.185 177.796 176.600 0.018 0.000 1.052 254 K CA 1.046 57.353 56.287 0.034 0.000 0.945 254 K CB 0.178 32.690 32.500 0.020 0.000 0.722 254 K HN 0.050 nan 8.250 nan 0.000 0.443 255 D N 0.370 120.761 120.400 -0.015 0.000 2.380 255 D HA 0.048 4.702 4.640 0.023 0.000 0.212 255 D C 1.844 178.109 176.300 -0.059 0.000 1.021 255 D CA 0.395 54.371 54.000 -0.040 0.000 0.884 255 D CB 0.279 41.032 40.800 -0.078 0.000 1.001 255 D HN 0.053 nan 8.370 nan 0.000 0.506 256 L N 0.579 121.754 121.223 -0.080 0.000 2.240 256 L HA -0.043 4.310 4.340 0.023 0.000 0.211 256 L C 2.339 179.149 176.870 -0.100 0.000 1.106 256 L CA 0.275 54.994 54.840 -0.202 0.000 0.793 256 L CB 0.076 41.994 42.059 -0.234 0.000 0.927 256 L HN -0.116 nan 8.230 nan 0.000 0.446 257 V N -0.236 119.743 119.914 0.108 0.000 2.392 257 V HA -0.303 3.831 4.120 0.023 0.000 0.249 257 V C 2.508 178.681 176.094 0.132 0.000 1.059 257 V CA 2.399 64.833 62.300 0.223 0.000 1.051 257 V CB -0.648 31.294 31.823 0.198 0.000 0.658 257 V HN 0.501 nan 8.190 nan 0.000 0.455 258 T N -0.019 114.569 114.554 0.057 0.000 2.821 258 T HA -0.183 4.181 4.350 0.023 0.000 0.267 258 T C 1.652 176.332 174.700 -0.033 0.000 1.046 258 T CA 1.764 63.876 62.100 0.020 0.000 1.139 258 T CB -0.409 68.466 68.868 0.013 0.000 0.871 258 T HN 0.497 nan 8.240 nan 0.000 0.454 259 F N 1.581 121.384 119.950 -0.244 0.000 2.095 259 F HA -0.140 4.400 4.527 0.022 0.000 0.298 259 F C 1.648 177.233 175.800 -0.358 0.000 1.104 259 F CA 1.320 59.096 58.000 -0.374 0.000 1.232 259 F CB -0.491 38.152 39.000 -0.594 0.000 0.987 259 F HN 0.071 nan 8.300 nan 0.000 0.475 260 F N 1.092 120.985 119.950 -0.095 0.000 2.186 260 F HA -0.086 4.454 4.527 0.023 0.000 0.299 260 F C 2.418 178.092 175.800 -0.211 0.000 1.090 260 F CA 1.479 59.352 58.000 -0.212 0.000 1.307 260 F CB -1.211 37.794 39.000 0.008 0.000 1.019 260 F HN 0.073 nan 8.300 nan 0.000 0.489 261 E N 0.144 120.367 120.200 0.038 0.000 2.110 261 E HA -0.238 4.125 4.350 0.023 0.000 0.193 261 E C 2.140 178.689 176.600 -0.085 0.000 0.988 261 E CA 1.098 57.492 56.400 -0.009 0.000 0.804 261 E CB -0.204 29.506 29.700 0.018 0.000 0.745 261 E HN 0.312 nan 8.360 nan 0.000 0.458 262 K N 0.525 120.830 120.400 -0.158 0.000 2.209 262 K HA -0.142 4.192 4.320 0.023 0.000 0.204 262 K C 1.660 178.124 176.600 -0.228 0.000 1.048 262 K CA 0.914 57.087 56.287 -0.190 0.000 0.940 262 K CB 0.264 32.629 32.500 -0.226 0.000 0.729 262 K HN -0.008 nan 8.250 nan 0.000 0.451 263 Q N -0.744 118.866 119.800 -0.317 0.000 2.365 263 Q HA 0.071 4.424 4.340 0.023 0.000 0.203 263 Q C 0.734 176.688 176.000 -0.078 0.000 0.929 263 Q CA 0.830 56.493 55.803 -0.232 0.000 0.948 263 Q CB 1.115 29.623 28.738 -0.384 0.000 1.043 263 Q HN 0.582 nan 8.270 nan 0.000 0.505 264 G N 0.140 108.892 108.800 -0.081 0.000 2.141 264 G HA2 -0.240 3.734 3.960 0.023 0.000 0.242 264 G HA3 -0.240 3.734 3.960 0.023 0.000 0.242 264 G C 0.151 174.996 174.900 -0.092 0.000 0.982 264 G CA 0.178 45.237 45.100 -0.068 0.000 0.662 264 G HN 0.225 nan 8.290 nan 0.000 0.527 265 V N 0.655 120.533 119.914 -0.061 0.000 2.583 265 V HA 0.519 4.653 4.120 0.023 0.000 0.287 265 V C 0.707 176.741 176.094 -0.101 0.000 1.051 265 V CA -0.125 62.118 62.300 -0.096 0.000 1.010 265 V CB 1.622 33.438 31.823 -0.011 0.000 0.988 265 V HN 0.438 nan 8.190 nan 0.000 0.478 266 K N 5.602 125.880 120.400 -0.203 0.000 2.227 266 K HA 0.440 4.774 4.320 0.023 0.000 0.280 266 K C -0.824 175.802 176.600 0.043 0.000 1.041 266 K CA -0.236 56.006 56.287 -0.075 0.000 0.905 266 K CB 0.569 33.008 32.500 -0.101 0.000 1.068 266 K HN 0.465 nan 8.250 nan 0.000 0.470 267 I N 4.556 125.166 120.570 0.067 0.000 2.359 267 I HA 0.275 4.459 4.170 0.023 0.000 0.294 267 I C 0.262 176.392 176.117 0.022 0.000 0.987 267 I CA -0.513 60.807 61.300 0.035 0.000 1.225 267 I CB 0.910 38.932 38.000 0.036 0.000 1.366 267 I HN 0.839 nan 8.210 nan 0.000 0.466 268 T N 1.894 116.416 114.554 -0.054 0.000 2.932 268 T HA 0.600 4.964 4.350 0.023 0.000 0.289 268 T C -0.535 174.004 174.700 -0.268 0.000 1.039 268 T CA -0.661 61.419 62.100 -0.033 0.000 1.024 268 T CB 1.636 70.538 68.868 0.055 0.000 1.090 268 T HN 0.561 nan 8.240 nan 0.000 0.496 269 H N 1.503 120.609 119.070 0.060 0.000 2.348 269 H HA 0.407 4.977 4.556 0.024 0.000 0.232 269 H C -2.308 173.040 175.328 0.034 0.000 1.419 269 H CA -1.286 54.786 56.048 0.040 0.000 1.416 269 H CB 0.324 30.112 29.762 0.043 0.000 1.510 269 H HN 0.517 nan 8.280 nan 0.000 0.507 270 P HA -0.033 nan 4.420 nan 0.000 0.269 270 P C 0.183 177.536 177.300 0.088 0.000 1.209 270 P CA -0.213 62.948 63.100 0.103 0.000 0.776 270 P CB 1.090 32.864 31.700 0.123 0.000 0.876 271 D N 1.838 122.318 120.400 0.133 0.000 2.451 271 D HA -0.041 4.613 4.640 0.023 0.000 0.254 271 D C 0.998 177.398 176.300 0.167 0.000 1.204 271 D CA 0.283 54.356 54.000 0.121 0.000 0.896 271 D CB 0.237 41.105 40.800 0.113 0.000 1.136 271 D HN 0.251 nan 8.370 nan 0.000 0.499 272 L N 3.749 125.015 121.223 0.071 0.000 2.554 272 L HA -0.044 4.310 4.340 0.023 0.000 0.226 272 L C 2.257 179.174 176.870 0.078 0.000 1.137 272 L CA -0.189 54.677 54.840 0.044 0.000 0.863 272 L CB 0.007 42.016 42.059 -0.084 0.000 0.985 272 L HN 0.341 nan 8.230 nan 0.000 0.451 273 V N 1.195 121.151 119.914 0.071 0.000 2.252 273 V HA -0.202 3.932 4.120 0.023 0.000 0.249 273 V C -0.074 176.053 176.094 0.056 0.000 1.056 273 V CA 2.210 64.532 62.300 0.037 0.000 1.022 273 V CB -1.504 30.340 31.823 0.035 0.000 0.641 273 V HN 0.390 nan 8.190 nan 0.000 0.445 274 P HA -0.101 nan 4.420 nan 0.000 0.221 274 P C 1.588 178.898 177.300 0.017 0.000 1.150 274 P CA 1.390 64.510 63.100 0.033 0.000 0.800 274 P CB -0.122 31.575 31.700 -0.005 0.000 0.787 275 F N 0.668 120.605 119.950 -0.023 0.000 2.102 275 F HA -0.131 4.409 4.527 0.022 0.000 0.298 275 F C 2.293 178.071 175.800 -0.037 0.000 1.105 275 F CA 1.489 59.509 58.000 0.033 0.000 1.239 275 F CB -0.647 38.424 39.000 0.118 0.000 0.991 275 F HN -0.172 nan 8.300 nan 0.000 0.474 276 K N -0.196 120.153 120.400 -0.086 0.000 2.057 276 K HA -0.214 4.120 4.320 0.023 0.000 0.206 276 K C 1.933 178.531 176.600 -0.004 0.000 1.050 276 K CA 1.556 57.739 56.287 -0.173 0.000 0.935 276 K CB -0.235 32.095 32.500 -0.283 0.000 0.715 276 K HN 0.061 nan 8.250 nan 0.000 0.439 277 E N 1.074 121.272 120.200 -0.004 0.000 2.110 277 E HA -0.162 4.202 4.350 0.023 0.000 0.193 277 E C 1.782 178.369 176.600 -0.023 0.000 0.988 277 E CA 1.766 58.163 56.400 -0.004 0.000 0.804 277 E CB -0.096 29.603 29.700 -0.002 0.000 0.745 277 E HN 0.255 nan 8.360 nan 0.000 0.458 278 S N -0.637 115.055 115.700 -0.014 0.000 2.447 278 S HA -0.114 4.370 4.470 0.023 0.000 0.233 278 S C 1.718 176.302 174.600 -0.026 0.000 1.006 278 S CA 0.975 59.171 58.200 -0.006 0.000 0.957 278 S CB -0.193 62.989 63.200 -0.029 0.000 0.773 278 S HN 0.197 nan 8.310 nan 0.000 0.507 279 M N 1.143 120.682 119.600 -0.101 0.000 2.558 279 M HA 0.217 4.711 4.480 0.023 0.000 0.255 279 M C 1.769 177.603 176.300 -0.777 0.000 1.113 279 M CA 0.620 55.698 55.300 -0.371 0.000 1.097 279 M CB -0.876 31.556 32.600 -0.279 0.000 1.426 279 M HN 0.396 nan 8.290 nan 0.000 0.488 280 K N 0.647 120.784 120.400 -0.439 0.000 2.032 280 K HA -0.151 4.183 4.320 0.023 0.000 0.209 280 K C -0.657 175.819 176.600 -0.205 0.000 1.048 280 K CA 1.391 57.502 56.287 -0.293 0.000 0.927 280 K CB -1.289 31.182 32.500 -0.049 0.000 0.712 280 K HN 0.239 nan 8.250 nan 0.000 0.441 281 P HA -0.175 nan 4.420 nan 0.000 0.220 281 P C 1.028 178.253 177.300 -0.126 0.000 1.148 281 P CA 1.026 64.103 63.100 -0.039 0.000 0.803 281 P CB -0.028 31.742 31.700 0.117 0.000 0.782 282 Y N -0.044 119.830 120.300 -0.711 0.000 2.200 282 Y HA -0.205 4.359 4.550 0.024 0.000 0.290 282 Y C 2.055 177.843 175.900 -0.186 0.000 1.137 282 Y CA 1.083 58.709 58.100 -0.790 0.000 1.163 282 Y CB -1.184 36.526 38.460 -1.250 0.000 0.988 282 Y HN -0.123 nan 8.280 nan 0.000 0.518 283 Y N -0.042 120.109 120.300 -0.249 0.000 2.181 283 Y HA -0.131 4.433 4.550 0.023 0.000 0.288 283 Y C 2.806 178.683 175.900 -0.039 0.000 1.146 283 Y CA 0.775 58.752 58.100 -0.204 0.000 1.164 283 Y CB -1.628 36.757 38.460 -0.125 0.000 0.982 283 Y HN 0.183 nan 8.280 nan 0.000 0.515 284 A N 0.050 122.943 122.820 0.122 0.000 1.902 284 A HA -0.243 4.091 4.320 0.023 0.000 0.217 284 A C 2.210 179.846 177.584 0.088 0.000 1.181 284 A CA 1.970 54.064 52.037 0.094 0.000 0.623 284 A CB -0.670 18.372 19.000 0.070 0.000 0.818 284 A HN 0.384 nan 8.150 nan 0.000 0.443 285 E N -0.669 119.597 120.200 0.109 0.000 2.077 285 E HA -0.176 4.188 4.350 0.023 0.000 0.193 285 E C 1.629 178.302 176.600 0.122 0.000 0.989 285 E CA 1.455 57.941 56.400 0.143 0.000 0.800 285 E CB -0.519 29.337 29.700 0.260 0.000 0.746 285 E HN 0.565 nan 8.360 nan 0.000 0.452 286 F N 0.100 120.016 119.950 -0.057 0.000 2.091 286 F HA -0.209 4.331 4.527 0.022 0.000 0.299 286 F C 1.932 177.700 175.800 -0.054 0.000 1.103 286 F CA 1.642 59.586 58.000 -0.095 0.000 1.228 286 F CB -0.451 38.395 39.000 -0.256 0.000 0.984 286 F HN -0.038 nan 8.300 nan 0.000 0.477 287 V N 0.840 120.688 119.914 -0.110 0.000 2.427 287 V HA -0.275 3.859 4.120 0.023 0.000 0.248 287 V C 2.492 178.479 176.094 -0.178 0.000 1.051 287 V CA 2.161 64.337 62.300 -0.207 0.000 1.048 287 V CB -0.783 31.025 31.823 -0.025 0.000 0.666 287 V HN 0.358 nan 8.190 nan 0.000 0.456 288 K N -0.342 120.006 120.400 -0.087 0.000 2.009 288 K HA -0.236 4.098 4.320 0.023 0.000 0.210 288 K C 2.327 178.874 176.600 -0.087 0.000 1.049 288 K CA 1.636 57.889 56.287 -0.057 0.000 0.929 288 K CB -0.107 32.391 32.500 -0.004 0.000 0.714 288 K HN 0.343 nan 8.250 nan 0.000 0.440 289 Q N -0.306 119.435 119.800 -0.099 0.000 2.079 289 Q HA -0.097 4.257 4.340 0.023 0.000 0.200 289 Q C 2.085 177.995 176.000 -0.151 0.000 0.974 289 Q CA 2.062 57.812 55.803 -0.087 0.000 0.840 289 Q CB -0.274 28.446 28.738 -0.029 0.000 0.898 289 Q HN 0.604 nan 8.270 nan 0.000 0.430 290 T N -3.270 111.095 114.554 -0.315 0.000 3.060 290 T HA 0.393 4.757 4.350 0.023 0.000 0.249 290 T C 1.069 175.616 174.700 -0.255 0.000 1.079 290 T CA 0.543 62.443 62.100 -0.335 0.000 1.013 290 T CB 0.286 68.776 68.868 -0.630 0.000 0.975 290 T HN 0.415 nan 8.240 nan 0.000 0.518 291 G N 1.866 110.531 108.800 -0.226 0.000 2.569 291 G HA2 -0.332 3.642 3.960 0.023 0.000 0.259 291 G HA3 -0.332 3.642 3.960 0.023 0.000 0.259 291 G C 0.572 175.393 174.900 -0.132 0.000 1.263 291 G CA 0.371 45.388 45.100 -0.139 0.000 0.928 291 G HN 0.403 nan 8.290 nan 0.000 0.572 292 Q N -0.249 119.502 119.800 -0.081 0.000 2.135 292 Q HA -0.115 4.239 4.340 0.023 0.000 0.204 292 Q C 2.725 178.683 176.000 -0.070 0.000 0.981 292 Q CA 1.800 57.564 55.803 -0.064 0.000 0.856 292 Q CB -0.158 28.558 28.738 -0.038 0.000 0.902 292 Q HN 0.643 nan 8.270 nan 0.000 0.425 293 K N -0.139 120.222 120.400 -0.066 0.000 2.097 293 K HA -0.103 4.231 4.320 0.023 0.000 0.205 293 K C 2.128 178.664 176.600 -0.107 0.000 1.050 293 K CA 1.129 57.385 56.287 -0.050 0.000 0.938 293 K CB -0.213 32.286 32.500 -0.001 0.000 0.718 293 K HN 0.268 nan 8.250 nan 0.000 0.442 294 G N 1.092 109.786 108.800 -0.176 0.000 2.394 294 G HA2 -0.263 3.711 3.960 0.023 0.000 0.214 294 G HA3 -0.263 3.711 3.960 0.023 0.000 0.214 294 G C 1.331 176.186 174.900 -0.074 0.000 1.176 294 G CA 0.497 45.457 45.100 -0.233 0.000 0.786 294 G HN 0.316 nan 8.290 nan 0.000 0.533 295 E N 0.210 120.345 120.200 -0.108 0.000 2.085 295 E HA -0.163 4.201 4.350 0.023 0.000 0.194 295 E C 2.617 179.174 176.600 -0.072 0.000 0.994 295 E CA 1.221 57.587 56.400 -0.057 0.000 0.801 295 E CB -0.174 29.490 29.700 -0.060 0.000 0.743 295 E HN 0.385 nan 8.360 nan 0.000 0.453 296 S N -0.332 115.316 115.700 -0.088 0.000 2.356 296 S HA -0.169 4.315 4.470 0.023 0.000 0.223 296 S C 2.047 176.552 174.600 -0.159 0.000 1.032 296 S CA 1.321 59.465 58.200 -0.092 0.000 1.005 296 S CB -0.297 62.865 63.200 -0.062 0.000 0.867 296 S HN 0.412 nan 8.310 nan 0.000 0.449 297 A N 1.520 124.174 122.820 -0.276 0.000 1.908 297 A HA -0.007 4.327 4.320 0.023 0.000 0.218 297 A C 2.314 179.661 177.584 -0.395 0.000 1.181 297 A CA 1.562 53.255 52.037 -0.572 0.000 0.627 297 A CB -0.963 17.396 19.000 -1.068 0.000 0.818 297 A HN 0.585 nan 8.150 nan 0.000 0.445 298 L N -0.844 120.232 121.223 -0.244 0.000 2.046 298 L HA -0.212 4.142 4.340 0.023 0.000 0.208 298 L C 2.641 179.405 176.870 -0.177 0.000 1.077 298 L CA 1.816 56.527 54.840 -0.215 0.000 0.747 298 L CB -0.321 41.665 42.059 -0.121 0.000 0.896 298 L HN 0.421 nan 8.230 nan 0.000 0.432 299 K N -0.686 119.635 120.400 -0.131 0.000 2.057 299 K HA -0.216 4.117 4.320 0.023 0.000 0.207 299 K C 2.058 178.602 176.600 -0.093 0.000 1.049 299 K CA 1.396 57.624 56.287 -0.098 0.000 0.931 299 K CB -0.101 32.357 32.500 -0.070 0.000 0.714 299 K HN 0.432 nan 8.250 nan 0.000 0.440 300 Q N 0.257 119.996 119.800 -0.102 0.000 2.084 300 Q HA -0.160 4.194 4.340 0.023 0.000 0.202 300 Q C 2.014 177.966 176.000 -0.080 0.000 0.978 300 Q CA 1.122 56.883 55.803 -0.070 0.000 0.844 300 Q CB -0.038 28.676 28.738 -0.039 0.000 0.898 300 Q HN 0.208 nan 8.270 nan 0.000 0.426 301 I N 0.988 121.477 120.570 -0.136 0.000 2.286 301 I HA -0.180 4.004 4.170 0.023 0.000 0.245 301 I C 1.899 177.946 176.117 -0.117 0.000 1.104 301 I CA 1.354 62.569 61.300 -0.143 0.000 1.397 301 I CB -0.989 36.869 38.000 -0.237 0.000 1.072 301 I HN 0.199 nan 8.210 nan 0.000 0.417 302 E N 0.725 120.849 120.200 -0.127 0.000 2.204 302 E HA -0.138 4.226 4.350 0.023 0.000 0.195 302 E C 2.191 178.750 176.600 -0.068 0.000 0.990 302 E CA 1.103 57.441 56.400 -0.102 0.000 0.821 302 E CB -0.128 29.506 29.700 -0.111 0.000 0.750 302 E HN 0.472 nan 8.360 nan 0.000 0.477 303 A N 0.936 123.720 122.820 -0.060 0.000 2.119 303 A HA -0.019 4.315 4.320 0.023 0.000 0.217 303 A C 1.131 178.695 177.584 -0.032 0.000 1.153 303 A CA 0.204 52.217 52.037 -0.041 0.000 0.692 303 A CB -0.289 18.690 19.000 -0.035 0.000 0.799 303 A HN 0.083 nan 8.150 nan 0.000 0.458 304 I N 1.453 122.002 120.570 -0.036 0.000 2.533 304 I HA -0.045 4.139 4.170 0.023 0.000 0.284 304 I C 0.684 176.786 176.117 -0.024 0.000 1.109 304 I CA -0.147 61.136 61.300 -0.027 0.000 1.412 304 I CB 0.341 38.324 38.000 -0.029 0.000 1.396 304 I HN 0.354 nan 8.210 nan 0.000 0.543 305 N N 9.035 127.725 118.700 -0.018 0.000 2.452 305 N HA 0.064 4.817 4.740 0.023 0.000 0.266 305 N C -1.608 173.893 175.510 -0.015 0.000 1.209 305 N CA -1.205 51.836 53.050 -0.015 0.000 0.929 305 N CB 1.089 39.569 38.487 -0.012 0.000 1.063 305 N HN 0.379 nan 8.380 nan 0.000 0.472 306 P HA -0.045 nan 4.420 nan 0.000 0.233 306 P C -0.094 177.199 177.300 -0.011 0.000 1.167 306 P CA 0.796 63.889 63.100 -0.011 0.000 0.770 306 P CB 0.257 31.955 31.700 -0.003 0.000 0.837 307 K N 0.986 121.381 120.400 -0.008 0.000 2.322 307 K HA 0.433 4.767 4.320 0.023 0.000 0.283 307 K C 0.081 176.675 176.600 -0.011 0.000 1.042 307 K CA 0.336 56.619 56.287 -0.007 0.000 0.958 307 K CB -0.043 32.455 32.500 -0.003 0.000 0.984 307 K HN 0.184 nan 8.250 nan 0.000 0.473 308 G N 2.701 111.495 108.800 -0.010 0.000 3.039 308 G HA2 -0.173 3.801 3.960 0.023 0.000 0.686 308 G HA3 -0.173 3.801 3.960 0.023 0.000 0.686 308 G C -0.887 174.001 174.900 -0.020 0.000 1.066 308 G CA -0.768 44.325 45.100 -0.012 0.000 0.774 308 G HN 0.672 nan 8.290 nan 0.000 0.591 309 E N 0.208 120.398 120.200 -0.018 0.000 2.391 309 E HA 0.684 5.048 4.350 0.023 0.000 0.255 309 E C 0.777 177.356 176.600 -0.034 0.000 1.187 309 E CA 0.664 57.047 56.400 -0.029 0.000 0.941 309 E CB 1.203 30.896 29.700 -0.011 0.000 1.010 309 E HN 2.121 nan 8.360 nan 0.000 0.458 310 A N 0.000 122.790 122.820 -0.049 0.000 2.254 310 A HA 0.000 4.334 4.320 0.023 0.000 0.244 310 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 310 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 310 A HN 0.000 nan 8.150 nan 0.000 0.486