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 2w9z_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATSRYEPVAE IGVGAYGTVY KARDPHSGHF VALKSVRVPN GEEXXXGLPI DATA SEQUENCE STVREVALLR RLEAFEHPNV VRLMDVCATS RTDREIKVTL VFEHVDQDLR DATA SEQUENCE TYLDKAPPPG LPAETIKDLM RQFLRGLDFL HANCIVHRDL KPENILVTSG DATA SEQUENCE GTVKLADFGL ARIYSYQMAL APVVVTLWYR APEVLLQSTY ATPVDMWSVG DATA SEQUENCE CIFAEMFRRK PLFCGNSEAD QLGKIFDLIG LPPEDDWPRX XXXPRGAFPP DATA SEQUENCE RGPRPVQSVV PEMEESGAQL LLEMLTFNPH KRISAFRALQ HSYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.619 177.584 0.058 0.000 1.274 2 A CA 0.000 52.080 52.037 0.071 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 T N 0.278 114.863 114.554 0.053 0.000 2.952 3 T HA 0.865 5.220 4.350 0.009 0.000 0.286 3 T C -0.315 174.434 174.700 0.082 0.000 1.024 3 T CA 0.112 62.249 62.100 0.061 0.000 1.029 3 T CB 0.970 69.864 68.868 0.043 0.000 1.094 3 T HN 1.426 nan 8.240 nan 0.000 0.515 4 S N 0.629 116.395 115.700 0.110 0.000 2.542 4 S HA 0.261 4.736 4.470 0.009 0.000 0.276 4 S C 0.873 175.577 174.600 0.174 0.000 1.148 4 S CA -1.017 57.290 58.200 0.178 0.000 0.886 4 S CB 1.681 65.036 63.200 0.257 0.000 1.109 4 S HN 0.851 nan 8.310 nan 0.000 0.458 5 R N 0.423 120.982 120.500 0.098 0.000 2.276 5 R HA -0.141 4.205 4.340 0.009 0.000 0.243 5 R C -0.325 175.902 176.300 -0.121 0.000 1.161 5 R CA 1.279 57.336 56.100 -0.072 0.000 1.007 5 R CB -0.865 29.310 30.300 -0.209 0.000 0.867 5 R HN 0.562 nan 8.270 nan 0.000 0.472 6 Y N 1.606 121.929 120.300 0.038 0.000 2.336 6 Y HA 0.142 4.698 4.550 0.009 0.000 0.331 6 Y C 0.722 176.642 175.900 0.032 0.000 1.211 6 Y CA -0.697 57.431 58.100 0.046 0.000 1.346 6 Y CB 0.745 39.243 38.460 0.064 0.000 1.271 6 Y HN -0.129 nan 8.280 nan 0.000 0.538 7 E N 4.654 124.948 120.200 0.158 0.000 2.101 7 E HA 0.238 4.593 4.350 0.009 0.000 0.260 7 E C -2.572 174.080 176.600 0.087 0.000 0.897 7 E CA -2.317 54.136 56.400 0.089 0.000 0.744 7 E CB 1.001 30.723 29.700 0.037 0.000 1.140 7 E HN 0.357 nan 8.360 nan 0.000 0.419 8 P HA -0.052 nan 4.420 nan 0.000 0.267 8 P C 0.471 177.773 177.300 0.003 0.000 1.195 8 P CA 0.114 63.231 63.100 0.029 0.000 0.773 8 P CB 1.126 32.779 31.700 -0.079 0.000 0.837 9 V N -0.162 119.763 119.914 0.017 0.000 3.332 9 V HA 0.434 4.559 4.120 0.009 0.000 0.263 9 V C 0.548 176.650 176.094 0.013 0.000 1.562 9 V CA 0.898 63.216 62.300 0.031 0.000 1.040 9 V CB 0.440 32.325 31.823 0.103 0.000 0.857 9 V HN 0.887 nan 8.190 nan 0.000 0.428 10 A N -0.050 122.776 122.820 0.012 0.000 2.566 10 A HA 0.703 5.028 4.320 0.009 0.000 0.290 10 A C -1.480 176.169 177.584 0.109 0.000 1.071 10 A CA -0.404 51.650 52.037 0.028 0.000 0.658 10 A CB 1.438 20.455 19.000 0.028 0.000 1.285 10 A HN 0.129 nan 8.150 nan 0.000 0.427 11 E N -0.184 120.105 120.200 0.147 0.000 2.191 11 E HA 0.559 4.914 4.350 0.009 0.000 0.278 11 E C -0.273 176.410 176.600 0.138 0.000 0.972 11 E CA -0.449 56.106 56.400 0.258 0.000 0.804 11 E CB 1.351 31.207 29.700 0.261 0.000 1.110 11 E HN 0.643 nan 8.360 nan 0.000 0.394 12 I N 2.584 123.224 120.570 0.117 0.000 4.187 12 I HA 0.433 4.609 4.170 0.009 0.000 0.326 12 I C 0.108 176.252 176.117 0.045 0.000 1.302 12 I CA 0.490 61.837 61.300 0.079 0.000 1.196 12 I CB 0.963 39.025 38.000 0.103 0.000 1.095 12 I HN 0.570 nan 8.210 nan 0.000 0.411 13 G N -0.086 108.728 108.800 0.024 0.000 2.316 13 G HA2 0.451 4.416 3.960 0.009 0.000 0.296 13 G HA3 0.451 4.416 3.960 0.009 0.000 0.296 13 G C -1.695 173.185 174.900 -0.034 0.000 1.399 13 G CA -0.061 45.038 45.100 -0.002 0.000 0.833 13 G HN 0.610 nan 8.290 nan 0.000 0.565 14 V N -1.307 118.584 119.914 -0.039 0.000 2.443 14 V HA 0.865 4.991 4.120 0.009 0.000 0.272 14 V C 0.522 176.571 176.094 -0.075 0.000 1.002 14 V CA 0.425 62.690 62.300 -0.060 0.000 0.840 14 V CB 0.654 32.452 31.823 -0.043 0.000 1.042 14 V HN 1.681 nan 8.190 nan 0.000 0.446 15 G N 2.615 111.357 108.800 -0.097 0.000 2.702 15 G HA2 0.621 4.586 3.960 0.009 0.000 0.254 15 G HA3 0.621 4.586 3.960 0.009 0.000 0.254 15 G C 1.009 175.786 174.900 -0.206 0.000 1.380 15 G CA -0.266 44.750 45.100 -0.139 0.000 1.042 15 G HN 1.183 nan 8.290 nan 0.000 0.557 16 A N -1.394 121.227 122.820 -0.332 0.000 2.024 16 A HA -0.043 4.282 4.320 0.009 0.000 0.220 16 A C 1.676 178.916 177.584 -0.575 0.000 1.164 16 A CA 1.389 53.143 52.037 -0.472 0.000 0.643 16 A CB -0.569 18.049 19.000 -0.636 0.000 0.806 16 A HN 0.529 nan 8.150 nan 0.000 0.451 17 Y N -0.341 119.763 120.300 -0.327 0.000 2.470 17 Y HA 0.405 4.960 4.550 0.009 0.000 0.284 17 Y C 1.641 177.403 175.900 -0.229 0.000 1.188 17 Y CA -0.079 57.694 58.100 -0.545 0.000 1.269 17 Y CB -0.643 37.368 38.460 -0.748 0.000 1.094 17 Y HN 0.538 nan 8.280 nan 0.000 0.518 18 G N -0.400 108.362 108.800 -0.064 0.000 2.482 18 G HA2 -0.217 3.748 3.960 0.009 0.000 0.214 18 G HA3 -0.217 3.748 3.960 0.009 0.000 0.214 18 G C -0.470 174.379 174.900 -0.084 0.000 1.271 18 G CA -0.562 44.519 45.100 -0.033 0.000 0.944 18 G HN 0.030 nan 8.290 nan 0.000 0.568 19 T N 1.091 115.562 114.554 -0.138 0.000 2.728 19 T HA 0.513 4.868 4.350 0.009 0.000 0.296 19 T C 0.343 174.780 174.700 -0.438 0.000 0.940 19 T CA -0.058 61.873 62.100 -0.282 0.000 1.013 19 T CB 1.227 69.892 68.868 -0.339 0.000 0.912 19 T HN 0.897 nan 8.240 nan 0.000 0.484 20 V N 5.912 125.651 119.914 -0.292 0.000 2.364 20 V HA 0.331 4.457 4.120 0.009 0.000 0.272 20 V C -0.524 175.481 176.094 -0.148 0.000 1.036 20 V CA -0.759 61.424 62.300 -0.195 0.000 0.880 20 V CB -0.221 31.562 31.823 -0.065 0.000 0.991 20 V HN 0.685 nan 8.190 nan 0.000 0.460 21 Y N 2.943 123.268 120.300 0.041 0.000 2.480 21 Y HA 0.565 5.119 4.550 0.007 0.000 0.323 21 Y C 0.421 176.327 175.900 0.010 0.000 1.267 21 Y CA -1.770 56.347 58.100 0.028 0.000 1.336 21 Y CB 1.040 39.520 38.460 0.034 0.000 1.361 21 Y HN 0.460 nan 8.280 nan 0.000 0.518 22 K N 1.135 121.644 120.400 0.182 0.000 2.483 22 K HA 0.788 5.113 4.320 0.009 0.000 0.256 22 K C -1.348 175.310 176.600 0.097 0.000 0.961 22 K CA -0.381 55.921 56.287 0.024 0.000 0.873 22 K CB 0.735 33.138 32.500 -0.162 0.000 1.107 22 K HN 0.784 nan 8.250 nan 0.000 0.432 23 A N 3.572 126.475 122.820 0.139 0.000 2.309 23 A HA 0.715 5.041 4.320 0.009 0.000 0.317 23 A C -0.954 176.760 177.584 0.216 0.000 1.134 23 A CA -0.999 51.144 52.037 0.176 0.000 0.866 23 A CB 0.862 19.983 19.000 0.203 0.000 1.329 23 A HN 0.912 nan 8.150 nan 0.000 0.477 24 R N 0.393 120.984 120.500 0.152 0.000 2.514 24 R HA 0.544 4.890 4.340 0.009 0.000 0.301 24 R C -1.508 174.842 176.300 0.083 0.000 0.962 24 R CA -0.567 55.550 56.100 0.029 0.000 0.882 24 R CB 1.377 31.594 30.300 -0.138 0.000 1.143 24 R HN 0.448 nan 8.270 nan 0.000 0.452 25 D N 4.198 124.637 120.400 0.064 0.000 2.422 25 D HA 0.191 4.836 4.640 0.009 0.000 0.227 25 D C -1.688 174.553 176.300 -0.097 0.000 1.190 25 D CA -2.561 51.425 54.000 -0.023 0.000 0.905 25 D CB 1.489 42.339 40.800 0.083 0.000 1.034 25 D HN 0.328 nan 8.370 nan 0.000 0.507 26 P HA -0.202 nan 4.420 nan 0.000 0.211 26 P C 1.257 178.528 177.300 -0.049 0.000 1.181 26 P CA 1.547 64.607 63.100 -0.066 0.000 0.929 26 P CB -0.194 31.477 31.700 -0.047 0.000 0.789 27 H N -1.552 117.439 119.070 -0.133 0.000 2.567 27 H HA 0.136 4.697 4.556 0.009 0.000 0.276 27 H C 1.224 176.503 175.328 -0.081 0.000 1.016 27 H CA 1.453 57.442 56.048 -0.099 0.000 1.186 27 H CB -0.409 29.300 29.762 -0.089 0.000 1.351 27 H HN 0.092 nan 8.280 nan 0.000 0.605 28 S N -0.567 114.845 115.700 -0.480 0.000 2.593 28 S HA 0.247 4.723 4.470 0.009 0.000 0.235 28 S C 1.278 175.646 174.600 -0.386 0.000 1.059 28 S CA 0.523 58.478 58.200 -0.408 0.000 0.953 28 S CB -0.259 62.776 63.200 -0.276 0.000 0.897 28 S HN 0.793 nan 8.310 nan 0.000 0.507 29 G N 2.949 111.538 108.800 -0.352 0.000 2.371 29 G HA2 -0.168 3.798 3.960 0.009 0.000 0.299 29 G HA3 -0.168 3.798 3.960 0.009 0.000 0.299 29 G C -0.253 174.226 174.900 -0.701 0.000 1.014 29 G CA 0.700 45.532 45.100 -0.447 0.000 1.097 29 G HN 0.651 nan 8.290 nan 0.000 0.512 30 H N -1.667 117.281 119.070 -0.204 0.000 2.977 30 H HA 0.575 5.136 4.556 0.009 0.000 0.350 30 H C -0.262 174.941 175.328 -0.208 0.000 1.238 30 H CA -1.105 54.839 56.048 -0.173 0.000 1.124 30 H CB 1.101 30.855 29.762 -0.014 0.000 1.866 30 H HN 0.069 nan 8.280 nan 0.000 0.550 31 F N 0.277 120.380 119.950 0.256 0.000 2.371 31 F HA 0.411 4.943 4.527 0.009 0.000 0.329 31 F C 0.610 176.532 175.800 0.204 0.000 1.107 31 F CA -0.281 57.827 58.000 0.179 0.000 1.137 31 F CB 0.970 40.070 39.000 0.166 0.000 1.214 31 F HN -0.003 nan 8.300 nan 0.000 0.536 32 V N 0.753 120.872 119.914 0.343 0.000 3.102 32 V HA 0.806 4.932 4.120 0.009 0.000 0.312 32 V C -0.938 175.255 176.094 0.165 0.000 1.135 32 V CA -1.099 61.347 62.300 0.243 0.000 1.022 32 V CB 2.181 34.110 31.823 0.177 0.000 1.056 32 V HN 0.818 nan 8.190 nan 0.000 0.436 33 A N 3.893 126.823 122.820 0.183 0.000 2.842 33 A HA 0.676 5.002 4.320 0.009 0.000 0.339 33 A C -0.697 176.985 177.584 0.163 0.000 1.177 33 A CA -0.411 51.734 52.037 0.182 0.000 0.797 33 A CB -0.025 19.136 19.000 0.268 0.000 1.094 33 A HN 0.715 nan 8.150 nan 0.000 0.474 34 L N 1.356 122.641 121.223 0.104 0.000 2.410 34 L HA 0.300 4.645 4.340 0.009 0.000 0.273 34 L C 0.470 177.392 176.870 0.086 0.000 1.152 34 L CA 0.249 55.137 54.840 0.081 0.000 0.855 34 L CB 0.411 42.515 42.059 0.074 0.000 1.129 34 L HN 0.551 nan 8.230 nan 0.000 0.463 35 K N 1.308 121.782 120.400 0.122 0.000 2.313 35 K HA 0.699 5.025 4.320 0.009 0.000 0.235 35 K C -0.806 175.864 176.600 0.117 0.000 1.035 35 K CA -0.663 55.686 56.287 0.104 0.000 0.868 35 K CB 2.122 34.722 32.500 0.165 0.000 1.232 35 K HN 0.504 nan 8.250 nan 0.000 0.459 36 S N -0.075 115.715 115.700 0.150 0.000 2.588 36 S HA 0.645 5.120 4.470 0.009 0.000 0.275 36 S C -1.987 172.725 174.600 0.186 0.000 1.130 36 S CA -0.705 57.574 58.200 0.131 0.000 0.855 36 S CB 1.765 65.016 63.200 0.085 0.000 1.116 36 S HN 0.282 nan 8.310 nan 0.000 0.472 37 V N 4.000 123.931 119.914 0.028 0.000 2.733 37 V HA 0.646 4.771 4.120 0.009 0.000 0.306 37 V C -1.624 174.434 176.094 -0.060 0.000 1.084 37 V CA -0.777 61.439 62.300 -0.140 0.000 0.905 37 V CB 1.960 33.433 31.823 -0.584 0.000 1.010 37 V HN 0.885 nan 8.190 nan 0.000 0.424 38 R N 4.700 125.212 120.500 0.019 0.000 2.221 38 R HA 0.541 4.887 4.340 0.009 0.000 0.327 38 R C -0.484 175.861 176.300 0.075 0.000 1.033 38 R CA -0.231 55.920 56.100 0.086 0.000 0.887 38 R CB 1.169 31.588 30.300 0.197 0.000 1.057 38 R HN 0.768 nan 8.270 nan 0.000 0.455 39 V N 0.518 120.384 119.914 -0.080 0.000 2.628 39 V HA 0.646 4.772 4.120 0.009 0.000 0.306 39 V C -2.396 173.428 176.094 -0.450 0.000 1.045 39 V CA -2.897 59.262 62.300 -0.234 0.000 0.905 39 V CB 2.157 33.875 31.823 -0.174 0.000 0.997 39 V HN 0.515 nan 8.190 nan 0.000 0.436 40 P HA 0.194 nan 4.420 nan 0.000 0.276 40 P C -0.781 176.322 177.300 -0.330 0.000 1.243 40 P CA 0.140 62.794 63.100 -0.743 0.000 0.768 40 P CB 0.636 31.870 31.700 -0.776 0.000 0.856 41 N N 2.189 120.754 118.700 -0.225 0.000 2.518 41 N HA 0.461 5.206 4.740 0.009 0.000 0.283 41 N C 0.210 175.661 175.510 -0.099 0.000 1.119 41 N CA 0.057 53.030 53.050 -0.128 0.000 0.983 41 N CB 0.795 39.230 38.487 -0.087 0.000 1.139 41 N HN 0.504 nan 8.380 nan 0.000 0.465 42 G N 1.102 109.857 108.800 -0.075 0.000 3.211 42 G HA2 0.232 4.197 3.960 0.009 0.000 0.262 42 G HA3 0.232 4.197 3.960 0.009 0.000 0.262 42 G C -0.065 174.812 174.900 -0.038 0.000 1.352 42 G CA -0.334 44.734 45.100 -0.053 0.000 1.004 42 G HN 0.585 nan 8.290 nan 0.000 0.559 43 E N -1.114 119.068 120.200 -0.029 0.000 2.489 43 E HA 0.172 4.528 4.350 0.009 0.000 0.193 43 E C 0.392 176.978 176.600 -0.023 0.000 1.057 43 E CA 0.188 56.575 56.400 -0.022 0.000 0.866 43 E CB 0.329 30.019 29.700 -0.017 0.000 0.916 43 E HN 0.337 nan 8.360 nan 0.000 0.500 49 L N 2.871 124.063 121.223 -0.052 0.000 2.593 49 L HA 0.177 4.523 4.340 0.009 0.000 0.287 49 L C -1.537 175.296 176.870 -0.062 0.000 1.243 49 L CA -0.787 54.016 54.840 -0.061 0.000 0.890 49 L CB 0.175 42.204 42.059 -0.050 0.000 1.134 49 L HN 0.269 nan 8.230 nan 0.000 0.502 50 P HA 0.001 nan 4.420 nan 0.000 0.266 50 P C 0.881 178.151 177.300 -0.050 0.000 1.215 50 P CA -0.346 62.712 63.100 -0.069 0.000 0.763 50 P CB 0.577 32.223 31.700 -0.090 0.000 0.806 51 I N 2.936 123.483 120.570 -0.039 0.000 2.113 51 I HA -0.287 3.889 4.170 0.009 0.000 0.242 51 I C 2.178 178.281 176.117 -0.025 0.000 1.064 51 I CA 2.313 63.596 61.300 -0.029 0.000 1.320 51 I CB -2.657 35.328 38.000 -0.025 0.000 1.028 51 I HN 0.329 nan 8.210 nan 0.000 0.406 52 S N -0.255 115.431 115.700 -0.025 0.000 2.402 52 S HA -0.113 4.362 4.470 0.009 0.000 0.229 52 S C 1.978 176.569 174.600 -0.014 0.000 1.021 52 S CA 1.481 59.671 58.200 -0.017 0.000 0.974 52 S CB -0.997 62.192 63.200 -0.019 0.000 0.800 52 S HN 0.462 nan 8.310 nan 0.000 0.484 53 T N 2.362 116.900 114.554 -0.026 0.000 2.668 53 T HA -0.060 4.296 4.350 0.009 0.000 0.262 53 T C 1.981 176.663 174.700 -0.030 0.000 1.045 53 T CA 1.510 63.590 62.100 -0.033 0.000 1.152 53 T CB -0.779 68.053 68.868 -0.060 0.000 0.864 53 T HN 0.315 nan 8.240 nan 0.000 0.419 54 V N 1.683 121.576 119.914 -0.034 0.000 2.380 54 V HA -0.218 3.908 4.120 0.009 0.000 0.251 54 V C 2.435 178.520 176.094 -0.015 0.000 1.063 54 V CA 1.833 64.117 62.300 -0.028 0.000 1.055 54 V CB -0.468 31.337 31.823 -0.030 0.000 0.657 54 V HN 0.380 nan 8.190 nan 0.000 0.455 55 R N -0.480 120.013 120.500 -0.011 0.000 2.062 55 R HA -0.133 4.212 4.340 0.009 0.000 0.231 55 R C 2.334 178.640 176.300 0.009 0.000 1.136 55 R CA 2.016 58.115 56.100 -0.001 0.000 0.948 55 R CB -0.396 29.903 30.300 -0.002 0.000 0.845 55 R HN 0.664 nan 8.270 nan 0.000 0.430 56 E N 0.075 120.282 120.200 0.012 0.000 2.033 56 E HA -0.199 4.156 4.350 0.009 0.000 0.199 56 E C 2.055 178.674 176.600 0.031 0.000 1.011 56 E CA 1.729 58.147 56.400 0.029 0.000 0.815 56 E CB -0.179 29.543 29.700 0.037 0.000 0.755 56 E HN 0.045 nan 8.360 nan 0.000 0.451 57 V N 1.373 121.294 119.914 0.011 0.000 2.278 57 V HA -0.352 3.773 4.120 0.009 0.000 0.251 57 V C 2.312 178.411 176.094 0.007 0.000 1.062 57 V CA 2.054 64.354 62.300 0.000 0.000 1.038 57 V CB -0.865 30.941 31.823 -0.029 0.000 0.646 57 V HN 0.397 nan 8.190 nan 0.000 0.447 58 A N -0.627 122.197 122.820 0.007 0.000 1.933 58 A HA -0.139 4.186 4.320 0.009 0.000 0.218 58 A C 2.190 179.793 177.584 0.032 0.000 1.175 58 A CA 1.751 53.795 52.037 0.013 0.000 0.628 58 A CB -0.496 18.509 19.000 0.008 0.000 0.814 58 A HN 0.536 nan 8.150 nan 0.000 0.444 59 L N -0.719 120.527 121.223 0.038 0.000 2.156 59 L HA -0.106 4.240 4.340 0.009 0.000 0.208 59 L C 2.426 179.343 176.870 0.078 0.000 1.095 59 L CA 0.558 55.430 54.840 0.053 0.000 0.770 59 L CB -0.414 41.666 42.059 0.036 0.000 0.914 59 L HN 0.375 nan 8.230 nan 0.000 0.439 60 L N -0.921 120.354 121.223 0.086 0.000 2.027 60 L HA -0.162 4.183 4.340 0.009 0.000 0.206 60 L C 2.912 179.849 176.870 0.112 0.000 1.074 60 L CA 0.960 55.882 54.840 0.137 0.000 0.745 60 L CB -0.556 41.586 42.059 0.138 0.000 0.898 60 L HN 0.223 nan 8.230 nan 0.000 0.433 61 R N 0.135 120.666 120.500 0.052 0.000 2.083 61 R HA -0.094 4.252 4.340 0.009 0.000 0.237 61 R C 1.425 177.772 176.300 0.078 0.000 1.137 61 R CA 0.769 56.891 56.100 0.037 0.000 0.951 61 R CB -0.522 29.784 30.300 0.008 0.000 0.851 61 R HN 0.191 nan 8.270 nan 0.000 0.434 62 R N 1.672 122.225 120.500 0.089 0.000 2.296 62 R HA 0.079 4.425 4.340 0.009 0.000 0.327 62 R C 0.297 176.724 176.300 0.212 0.000 1.137 62 R CA 0.271 56.444 56.100 0.121 0.000 1.020 62 R CB -0.066 30.287 30.300 0.089 0.000 1.110 62 R HN 0.235 nan 8.270 nan 0.000 0.499 63 L N 2.477 123.875 121.223 0.292 0.000 4.496 63 L HA -0.044 4.301 4.340 0.009 0.000 0.483 63 L C 1.235 178.372 176.870 0.445 0.000 0.838 63 L CA 0.305 55.401 54.840 0.427 0.000 2.078 63 L CB -0.373 41.821 42.059 0.225 0.000 2.403 63 L HN 0.556 nan 8.230 nan 0.000 0.565 64 E N 0.890 121.259 120.200 0.282 0.000 2.085 64 E HA -0.166 4.189 4.350 0.009 0.000 0.194 64 E C 1.831 178.544 176.600 0.189 0.000 0.994 64 E CA 1.644 58.171 56.400 0.211 0.000 0.801 64 E CB 0.205 29.985 29.700 0.133 0.000 0.743 64 E HN 0.548 nan 8.360 nan 0.000 0.453 65 A N -0.093 122.818 122.820 0.150 0.000 2.076 65 A HA -0.158 4.167 4.320 0.009 0.000 0.220 65 A C 1.693 179.264 177.584 -0.021 0.000 1.160 65 A CA 0.946 52.992 52.037 0.014 0.000 0.653 65 A CB -0.654 18.291 19.000 -0.092 0.000 0.801 65 A HN 0.279 nan 8.150 nan 0.000 0.455 66 F N -1.088 118.937 119.950 0.126 0.000 2.367 66 F HA 0.059 4.591 4.527 0.009 0.000 0.298 66 F C 1.153 176.968 175.800 0.025 0.000 1.094 66 F CA 1.151 59.235 58.000 0.141 0.000 1.409 66 F CB -0.164 39.066 39.000 0.384 0.000 1.064 66 F HN 0.299 nan 8.300 nan 0.000 0.528 67 E N -0.427 119.878 120.200 0.176 0.000 2.586 67 E HA -0.293 4.063 4.350 0.009 0.000 0.259 67 E C 0.177 176.751 176.600 -0.043 0.000 1.107 67 E CA 0.035 56.466 56.400 0.052 0.000 0.754 67 E CB -1.678 28.033 29.700 0.018 0.000 1.335 67 E HN 0.409 nan 8.360 nan 0.000 0.411 68 H N 0.278 119.192 119.070 -0.260 0.000 2.848 68 H HA 0.025 4.587 4.556 0.009 0.000 0.341 68 H C -1.183 173.995 175.328 -0.251 0.000 1.060 68 H CA -0.691 55.076 56.048 -0.469 0.000 1.444 68 H CB 1.192 30.198 29.762 -1.259 0.000 1.446 68 H HN 0.047 nan 8.280 nan 0.000 0.583 69 P HA -0.088 nan 4.420 nan 0.000 0.219 69 P C 0.293 177.581 177.300 -0.021 0.000 1.150 69 P CA 0.832 63.829 63.100 -0.171 0.000 0.814 69 P CB 0.572 32.129 31.700 -0.239 0.000 0.787 70 N N -0.041 118.724 118.700 0.108 0.000 2.346 70 N HA 0.177 4.923 4.740 0.009 0.000 0.225 70 N C -0.449 175.171 175.510 0.183 0.000 1.144 70 N CA 0.098 53.243 53.050 0.158 0.000 0.837 70 N CB 0.777 39.385 38.487 0.202 0.000 1.069 70 N HN 0.053 nan 8.380 nan 0.000 0.487 71 V N 0.564 120.588 119.914 0.184 0.000 2.817 71 V HA 0.182 4.307 4.120 0.009 0.000 0.303 71 V C 0.037 176.319 176.094 0.312 0.000 1.151 71 V CA -1.171 61.295 62.300 0.277 0.000 0.929 71 V CB 2.569 34.485 31.823 0.156 0.000 1.030 71 V HN 0.026 nan 8.190 nan 0.000 0.427 72 V N 3.232 123.375 119.914 0.382 0.000 3.096 72 V HA 0.540 4.665 4.120 0.009 0.000 0.306 72 V C 0.197 176.543 176.094 0.420 0.000 1.088 72 V CA -0.425 62.054 62.300 0.298 0.000 1.129 72 V CB 0.307 32.233 31.823 0.171 0.000 1.014 72 V HN 0.870 nan 8.190 nan 0.000 0.486 73 R N 1.944 122.639 120.500 0.325 0.000 2.474 73 R HA 0.624 4.969 4.340 0.009 0.000 0.295 73 R C -0.852 175.574 176.300 0.210 0.000 0.980 73 R CA -0.863 55.403 56.100 0.276 0.000 0.934 73 R CB 1.562 31.963 30.300 0.169 0.000 1.101 73 R HN 0.721 nan 8.270 nan 0.000 0.469 74 L N 3.999 125.254 121.223 0.054 0.000 2.295 74 L HA 0.206 4.551 4.340 0.009 0.000 0.288 74 L C 0.378 177.157 176.870 -0.152 0.000 1.079 74 L CA 0.611 55.250 54.840 -0.334 0.000 0.830 74 L CB 0.705 42.520 42.059 -0.406 0.000 1.200 74 L HN 0.779 nan 8.230 nan 0.000 0.438 75 M N 1.914 121.431 119.600 -0.138 0.000 2.492 75 M HA 0.275 4.761 4.480 0.009 0.000 0.255 75 M C -0.315 175.978 176.300 -0.010 0.000 1.139 75 M CA 0.249 55.537 55.300 -0.020 0.000 1.096 75 M CB 0.174 32.801 32.600 0.045 0.000 1.360 75 M HN 0.566 nan 8.290 nan 0.000 0.480 76 D N -0.841 119.508 120.400 -0.085 0.000 2.720 76 D HA 0.435 5.081 4.640 0.009 0.000 0.239 76 D C -1.843 174.392 176.300 -0.109 0.000 1.218 76 D CA -0.174 53.804 54.000 -0.037 0.000 0.748 76 D CB 2.243 43.094 40.800 0.085 0.000 1.387 76 D HN -0.189 nan 8.370 nan 0.000 0.438 77 V N 1.033 120.910 119.914 -0.061 0.000 2.888 77 V HA 0.659 4.785 4.120 0.009 0.000 0.309 77 V C -0.838 175.240 176.094 -0.027 0.000 1.114 77 V CA -0.792 61.465 62.300 -0.072 0.000 0.940 77 V CB 2.054 33.828 31.823 -0.082 0.000 1.021 77 V HN 0.809 nan 8.190 nan 0.000 0.426 78 C N 3.693 122.979 119.300 -0.024 0.000 2.642 78 C HA 0.793 5.258 4.460 0.009 0.000 0.344 78 C C 0.319 175.306 174.990 -0.005 0.000 1.110 78 C CA -0.297 58.721 59.018 0.001 0.000 1.298 78 C CB 0.512 28.271 27.740 0.032 0.000 1.827 78 C HN 1.214 nan 8.230 nan 0.000 0.467 79 A N 4.402 127.217 122.820 -0.008 0.000 2.350 79 A HA 0.482 4.808 4.320 0.009 0.000 0.293 79 A C 1.182 178.768 177.584 0.003 0.000 1.231 79 A CA 0.606 52.637 52.037 -0.009 0.000 0.883 79 A CB 0.238 19.227 19.000 -0.018 0.000 1.133 79 A HN 1.229 nan 8.150 nan 0.000 0.533 80 T N -0.269 114.291 114.554 0.010 0.000 2.983 80 T HA 0.171 4.526 4.350 0.009 0.000 0.250 80 T C 0.949 175.658 174.700 0.016 0.000 1.037 80 T CA 0.911 63.023 62.100 0.020 0.000 1.142 80 T CB -0.109 68.778 68.868 0.033 0.000 0.876 80 T HN 0.787 nan 8.240 nan 0.000 0.455 81 S N 0.554 116.262 115.700 0.012 0.000 2.532 81 S HA 0.611 5.086 4.470 0.009 0.000 0.299 81 S C -0.934 173.667 174.600 0.001 0.000 1.105 81 S CA -1.007 57.200 58.200 0.011 0.000 1.018 81 S CB 1.538 64.750 63.200 0.019 0.000 1.021 81 S HN 0.500 nan 8.310 nan 0.000 0.483 82 R N 3.194 123.693 120.500 -0.000 0.000 2.437 82 R HA 0.558 4.904 4.340 0.009 0.000 0.310 82 R C -0.113 176.185 176.300 -0.003 0.000 0.955 82 R CA -0.337 55.758 56.100 -0.007 0.000 0.851 82 R CB 1.371 31.665 30.300 -0.010 0.000 1.161 82 R HN 0.765 nan 8.270 nan 0.000 0.446 83 T N 1.438 115.989 114.554 -0.006 0.000 2.281 83 T HA 0.210 4.565 4.350 0.009 0.000 0.180 83 T C -0.180 174.516 174.700 -0.007 0.000 0.683 83 T CA -0.087 62.012 62.100 -0.001 0.000 1.735 83 T CB 0.108 68.981 68.868 0.007 0.000 3.036 83 T HN 0.603 nan 8.240 nan 0.000 0.399 84 D N -1.447 118.949 120.400 -0.008 0.000 2.319 84 D HA 0.213 4.858 4.640 0.009 0.000 0.406 84 D C 1.417 177.706 176.300 -0.017 0.000 1.087 84 D CA -0.021 53.971 54.000 -0.012 0.000 0.945 84 D CB 0.626 41.423 40.800 -0.005 0.000 1.430 84 D HN 0.078 nan 8.370 nan 0.000 0.487 85 R N 0.216 120.709 120.500 -0.012 0.000 2.257 85 R HA 0.272 4.617 4.340 0.009 0.000 0.195 85 R C -0.203 176.068 176.300 -0.047 0.000 0.921 85 R CA 0.505 56.598 56.100 -0.011 0.000 1.069 85 R CB 1.154 31.471 30.300 0.029 0.000 1.115 85 R HN -0.062 nan 8.270 nan 0.000 0.571 86 E N 0.138 120.318 120.200 -0.033 0.000 2.340 86 E HA 0.376 4.731 4.350 0.009 0.000 0.273 86 E C -1.245 175.326 176.600 -0.049 0.000 0.891 86 E CA -0.631 55.734 56.400 -0.058 0.000 0.757 86 E CB 2.914 32.632 29.700 0.030 0.000 1.231 86 E HN 0.052 nan 8.360 nan 0.000 0.439 87 I N 1.832 122.357 120.570 -0.075 0.000 2.474 87 I HA 0.352 4.528 4.170 0.009 0.000 0.294 87 I C -0.201 175.893 176.117 -0.038 0.000 1.005 87 I CA -0.816 60.454 61.300 -0.051 0.000 1.113 87 I CB 1.736 39.699 38.000 -0.063 0.000 1.289 87 I HN 0.184 nan 8.210 nan 0.000 0.436 88 K N 5.002 125.393 120.400 -0.015 0.000 2.159 88 K HA 0.700 5.025 4.320 0.009 0.000 0.266 88 K C -1.512 175.080 176.600 -0.012 0.000 0.975 88 K CA -0.500 55.784 56.287 -0.004 0.000 0.865 88 K CB 1.842 34.355 32.500 0.021 0.000 1.087 88 K HN 0.392 nan 8.250 nan 0.000 0.446 89 V N 2.552 122.454 119.914 -0.021 0.000 2.577 89 V HA 0.209 4.334 4.120 0.009 0.000 0.303 89 V C -0.243 175.843 176.094 -0.014 0.000 1.042 89 V CA -0.860 61.423 62.300 -0.029 0.000 0.872 89 V CB 1.758 33.545 31.823 -0.061 0.000 0.998 89 V HN 0.859 nan 8.190 nan 0.000 0.423 90 T N 6.213 120.763 114.554 -0.007 0.000 2.799 90 T HA 0.677 5.033 4.350 0.009 0.000 0.286 90 T C -0.633 174.044 174.700 -0.039 0.000 0.973 90 T CA -0.318 61.782 62.100 -0.000 0.000 1.035 90 T CB 0.340 69.216 68.868 0.012 0.000 0.932 90 T HN 0.457 nan 8.240 nan 0.000 0.469 91 L N 5.361 126.573 121.223 -0.018 0.000 2.272 91 L HA 0.518 4.863 4.340 0.009 0.000 0.289 91 L C -0.350 176.444 176.870 -0.127 0.000 1.032 91 L CA -1.131 53.652 54.840 -0.096 0.000 0.810 91 L CB 1.722 43.798 42.059 0.027 0.000 1.205 91 L HN 0.364 nan 8.230 nan 0.000 0.422 92 V N 4.195 123.942 119.914 -0.277 0.000 2.320 92 V HA 0.296 4.421 4.120 0.009 0.000 0.265 92 V C 0.012 175.948 176.094 -0.264 0.000 1.048 92 V CA -0.135 62.002 62.300 -0.272 0.000 0.865 92 V CB 0.134 31.710 31.823 -0.411 0.000 1.043 92 V HN 0.400 nan 8.190 nan 0.000 0.474 93 F N 1.797 121.721 119.950 -0.043 0.000 2.408 93 F HA 0.400 4.932 4.527 0.008 0.000 0.325 93 F C 0.909 176.742 175.800 0.055 0.000 1.082 93 F CA -0.643 57.357 58.000 -0.000 0.000 1.032 93 F CB 0.974 39.958 39.000 -0.026 0.000 1.259 93 F HN 0.417 nan 8.300 nan 0.000 0.503 94 E N 0.894 121.276 120.200 0.304 0.000 2.376 94 E HA -0.025 4.331 4.350 0.009 0.000 0.266 94 E C -1.224 175.520 176.600 0.239 0.000 1.009 94 E CA -0.362 56.175 56.400 0.228 0.000 0.902 94 E CB 0.423 30.230 29.700 0.177 0.000 0.972 94 E HN 0.543 nan 8.360 nan 0.000 0.439 95 H N 3.168 122.328 119.070 0.151 0.000 2.562 95 H HA 0.358 4.919 4.556 0.009 0.000 0.314 95 H C -1.272 174.101 175.328 0.075 0.000 1.079 95 H CA -0.420 55.700 56.048 0.121 0.000 1.349 95 H CB 0.828 30.689 29.762 0.165 0.000 1.432 95 H HN 0.170 nan 8.280 nan 0.000 0.479 96 V N 6.409 125.941 119.914 -0.638 0.000 2.531 96 V HA 0.066 4.192 4.120 0.009 0.000 0.301 96 V C 0.685 176.400 176.094 -0.631 0.000 1.034 96 V CA -0.742 61.261 62.300 -0.494 0.000 0.865 96 V CB 1.828 33.528 31.823 -0.206 0.000 0.995 96 V HN 0.926 nan 8.190 nan 0.000 0.424 97 D N 2.554 122.696 120.400 -0.431 0.000 2.108 97 D HA -0.122 4.523 4.640 0.009 0.000 0.190 97 D C 0.978 177.213 176.300 -0.107 0.000 0.995 97 D CA 1.670 55.529 54.000 -0.235 0.000 0.834 97 D CB 0.384 41.122 40.800 -0.104 0.000 0.967 97 D HN 0.800 nan 8.370 nan 0.000 0.446 98 Q N 1.261 121.019 119.800 -0.070 0.000 2.309 98 Q HA 0.272 4.618 4.340 0.009 0.000 0.264 98 Q C -0.685 175.297 176.000 -0.030 0.000 1.008 98 Q CA -0.958 54.834 55.803 -0.018 0.000 0.853 98 Q CB 2.115 30.872 28.738 0.033 0.000 1.314 98 Q HN 0.079 nan 8.270 nan 0.000 0.448 99 D N 2.285 122.675 120.400 -0.016 0.000 2.411 99 D HA 0.003 4.649 4.640 0.009 0.000 0.251 99 D C 0.811 177.104 176.300 -0.012 0.000 1.201 99 D CA -0.608 53.370 54.000 -0.036 0.000 0.996 99 D CB 1.235 42.015 40.800 -0.034 0.000 1.101 99 D HN 0.576 nan 8.370 nan 0.000 0.504 100 L N 0.463 121.649 121.223 -0.062 0.000 2.131 100 L HA -0.144 4.202 4.340 0.009 0.000 0.210 100 L C 2.690 179.587 176.870 0.045 0.000 1.092 100 L CA 1.600 56.405 54.840 -0.058 0.000 0.759 100 L CB -0.771 41.191 42.059 -0.162 0.000 0.903 100 L HN 0.573 nan 8.230 nan 0.000 0.435 101 R N -0.975 119.539 120.500 0.024 0.000 2.092 101 R HA -0.166 4.180 4.340 0.009 0.000 0.226 101 R C 2.030 178.369 176.300 0.065 0.000 1.140 101 R CA 2.272 58.401 56.100 0.049 0.000 0.910 101 R CB -1.129 29.196 30.300 0.043 0.000 0.822 101 R HN 0.276 nan 8.270 nan 0.000 0.433 102 T N -0.098 114.488 114.554 0.055 0.000 2.836 102 T HA -0.253 4.102 4.350 0.009 0.000 0.268 102 T C 1.161 175.901 174.700 0.067 0.000 1.080 102 T CA 1.811 63.940 62.100 0.049 0.000 1.128 102 T CB -0.399 68.493 68.868 0.040 0.000 0.839 102 T HN 0.486 nan 8.240 nan 0.000 0.507 103 Y N 0.018 120.299 120.300 -0.033 0.000 2.476 103 Y HA 0.300 4.856 4.550 0.009 0.000 0.283 103 Y C 1.781 177.661 175.900 -0.033 0.000 1.109 103 Y CA 0.440 58.518 58.100 -0.036 0.000 1.246 103 Y CB 0.127 38.557 38.460 -0.049 0.000 1.068 103 Y HN 0.112 nan 8.280 nan 0.000 0.552 104 L N -0.573 120.715 121.223 0.109 0.000 2.307 104 L HA -0.019 4.326 4.340 0.009 0.000 0.211 104 L C 1.478 178.334 176.870 -0.024 0.000 1.099 104 L CA 0.527 55.386 54.840 0.032 0.000 0.816 104 L CB -0.379 41.723 42.059 0.072 0.000 0.952 104 L HN 0.166 nan 8.230 nan 0.000 0.455 105 D N 1.471 121.865 120.400 -0.009 0.000 2.077 105 D HA -0.166 4.480 4.640 0.009 0.000 0.197 105 D C 1.473 177.743 176.300 -0.050 0.000 0.983 105 D CA 1.220 55.210 54.000 -0.016 0.000 0.841 105 D CB -0.194 40.608 40.800 0.004 0.000 0.992 105 D HN 0.245 nan 8.370 nan 0.000 0.450 106 K N 0.880 121.240 120.400 -0.066 0.000 3.354 106 K HA 0.196 4.521 4.320 0.009 0.000 0.295 106 K C -0.396 176.114 176.600 -0.149 0.000 0.831 106 K CA 0.042 56.275 56.287 -0.090 0.000 1.056 106 K CB -0.346 32.105 32.500 -0.081 0.000 1.090 106 K HN -0.075 nan 8.250 nan 0.000 0.410 107 A N 2.611 125.349 122.820 -0.135 0.000 2.621 107 A HA 0.268 4.594 4.320 0.009 0.000 0.329 107 A C -1.767 175.761 177.584 -0.093 0.000 1.458 107 A CA -1.608 50.337 52.037 -0.152 0.000 1.052 107 A CB 0.233 19.152 19.000 -0.135 0.000 1.142 107 A HN 0.366 nan 8.150 nan 0.000 0.523 108 P HA 0.059 nan 4.420 nan 0.000 0.259 108 P C -2.206 175.065 177.300 -0.050 0.000 1.307 108 P CA 0.059 63.125 63.100 -0.058 0.000 0.768 108 P CB -0.750 30.918 31.700 -0.053 0.000 1.199 109 P HA 0.287 nan 4.420 nan 0.000 0.241 109 P C -2.504 174.784 177.300 -0.020 0.000 1.780 109 P CA -1.782 61.298 63.100 -0.035 0.000 1.111 109 P CB -0.353 31.323 31.700 -0.040 0.000 1.852 110 P HA 0.168 nan 4.420 nan 0.000 0.264 110 P C 0.793 178.096 177.300 0.005 0.000 1.537 110 P CA 0.816 63.912 63.100 -0.006 0.000 1.189 110 P CB -0.209 31.486 31.700 -0.008 0.000 1.687 111 G N 2.011 110.821 108.800 0.017 0.000 2.288 111 G HA2 0.062 4.028 3.960 0.009 0.000 0.205 111 G HA3 0.062 4.028 3.960 0.009 0.000 0.205 111 G C -0.497 174.435 174.900 0.054 0.000 1.071 111 G CA -0.205 44.917 45.100 0.036 0.000 0.788 111 G HN 0.539 nan 8.290 nan 0.000 0.491 112 L N -4.970 116.286 121.223 0.055 0.000 3.204 112 L HA 0.912 5.257 4.340 0.009 0.000 0.300 112 L C -2.887 174.010 176.870 0.045 0.000 0.932 112 L CA -1.934 52.945 54.840 0.066 0.000 1.041 112 L CB -0.384 41.705 42.059 0.050 0.000 1.617 112 L HN -0.014 nan 8.230 nan 0.000 0.369 113 P HA 0.821 nan 4.420 nan 0.000 0.317 113 P C -0.497 176.858 177.300 0.092 0.000 1.301 113 P CA 0.246 63.385 63.100 0.064 0.000 0.799 113 P CB 1.500 33.227 31.700 0.044 0.000 1.344 114 A N -0.763 122.116 122.820 0.099 0.000 2.358 114 A HA 0.098 4.424 4.320 0.009 0.000 0.223 114 A C 1.400 179.023 177.584 0.065 0.000 1.218 114 A CA 0.325 52.446 52.037 0.139 0.000 0.942 114 A CB -0.209 18.900 19.000 0.181 0.000 1.005 114 A HN 0.345 nan 8.150 nan 0.000 0.514 115 E N -0.396 119.822 120.200 0.030 0.000 2.307 115 E HA 0.009 4.365 4.350 0.009 0.000 0.195 115 E C 1.250 177.852 176.600 0.003 0.000 0.975 115 E CA 0.909 57.308 56.400 -0.003 0.000 0.878 115 E CB -0.225 29.471 29.700 -0.007 0.000 0.845 115 E HN 0.372 nan 8.360 nan 0.000 0.488 116 T N 1.113 115.680 114.554 0.022 0.000 3.085 116 T HA 0.122 4.477 4.350 0.009 0.000 0.263 116 T C 1.828 176.538 174.700 0.017 0.000 1.127 116 T CA 0.390 62.508 62.100 0.031 0.000 1.103 116 T CB 0.135 69.041 68.868 0.064 0.000 0.921 116 T HN 0.083 nan 8.240 nan 0.000 0.510 117 I N -0.071 120.505 120.570 0.011 0.000 2.927 117 I HA 0.051 4.227 4.170 0.009 0.000 0.268 117 I C 2.262 178.394 176.117 0.025 0.000 1.153 117 I CA 0.715 62.006 61.300 -0.014 0.000 1.459 117 I CB 0.079 38.024 38.000 -0.092 0.000 1.149 117 I HN 0.090 nan 8.210 nan 0.000 0.443 118 K N 0.498 120.908 120.400 0.016 0.000 2.103 118 K HA -0.204 4.122 4.320 0.009 0.000 0.204 118 K C 1.496 178.069 176.600 -0.045 0.000 1.052 118 K CA 1.691 57.954 56.287 -0.040 0.000 0.945 118 K CB -0.123 32.273 32.500 -0.173 0.000 0.722 118 K HN 0.160 nan 8.250 nan 0.000 0.443 119 D N 0.428 120.806 120.400 -0.036 0.000 2.234 119 D HA -0.088 4.558 4.640 0.009 0.000 0.205 119 D C 1.670 177.955 176.300 -0.025 0.000 0.962 119 D CA 0.350 54.331 54.000 -0.031 0.000 0.855 119 D CB 0.218 41.001 40.800 -0.028 0.000 0.951 119 D HN -0.067 nan 8.370 nan 0.000 0.500 120 L N 0.028 121.233 121.223 -0.030 0.000 2.109 120 L HA 0.013 4.358 4.340 0.009 0.000 0.207 120 L C 2.038 178.906 176.870 -0.003 0.000 1.086 120 L CA 1.102 55.912 54.840 -0.050 0.000 0.760 120 L CB -0.266 41.742 42.059 -0.084 0.000 0.910 120 L HN 0.152 nan 8.230 nan 0.000 0.437 121 M N -1.528 118.082 119.600 0.016 0.000 2.200 121 M HA -0.143 4.342 4.480 0.009 0.000 0.265 121 M C 2.408 178.748 176.300 0.067 0.000 1.066 121 M CA 1.199 56.545 55.300 0.076 0.000 1.127 121 M CB -0.910 31.657 32.600 -0.056 0.000 1.379 121 M HN 0.147 nan 8.290 nan 0.000 0.420 122 R N 0.284 120.792 120.500 0.013 0.000 2.105 122 R HA -0.167 4.179 4.340 0.009 0.000 0.239 122 R C 2.198 178.516 176.300 0.030 0.000 1.135 122 R CA 1.633 57.734 56.100 0.002 0.000 0.967 122 R CB 0.030 30.320 30.300 -0.017 0.000 0.861 122 R HN 0.475 nan 8.270 nan 0.000 0.442 123 Q N -1.046 118.782 119.800 0.048 0.000 1.994 123 Q HA -0.145 4.201 4.340 0.009 0.000 0.198 123 Q C 1.810 177.893 176.000 0.138 0.000 0.976 123 Q CA 1.299 57.144 55.803 0.069 0.000 0.828 123 Q CB -0.312 28.446 28.738 0.034 0.000 0.894 123 Q HN 0.226 nan 8.270 nan 0.000 0.432 124 F N 1.856 121.781 119.950 -0.042 0.000 2.053 124 F HA -0.327 4.205 4.527 0.009 0.000 0.295 124 F C 1.800 177.575 175.800 -0.041 0.000 1.102 124 F CA 1.678 59.650 58.000 -0.047 0.000 1.225 124 F CB -0.682 38.277 39.000 -0.069 0.000 0.961 124 F HN 0.025 nan 8.300 nan 0.000 0.495 125 L N -0.620 120.529 121.223 -0.122 0.000 2.056 125 L HA -0.204 4.141 4.340 0.009 0.000 0.207 125 L C 2.694 179.498 176.870 -0.109 0.000 1.078 125 L CA 1.373 56.071 54.840 -0.238 0.000 0.749 125 L CB -0.591 41.379 42.059 -0.149 0.000 0.901 125 L HN 0.092 nan 8.230 nan 0.000 0.433 126 R N 0.020 120.522 120.500 0.003 0.000 2.103 126 R HA -0.168 4.178 4.340 0.009 0.000 0.234 126 R C 2.305 178.618 176.300 0.023 0.000 1.132 126 R CA 1.617 57.767 56.100 0.083 0.000 0.925 126 R CB -1.061 29.336 30.300 0.163 0.000 0.842 126 R HN 0.417 nan 8.270 nan 0.000 0.430 127 G N 0.866 109.694 108.800 0.047 0.000 2.479 127 G HA2 -0.214 3.752 3.960 0.009 0.000 0.220 127 G HA3 -0.214 3.752 3.960 0.009 0.000 0.220 127 G C 1.300 176.102 174.900 -0.165 0.000 1.115 127 G CA 0.245 45.303 45.100 -0.070 0.000 0.757 127 G HN 0.127 nan 8.290 nan 0.000 0.560 128 L N 0.053 121.143 121.223 -0.223 0.000 2.298 128 L HA 0.110 4.455 4.340 0.009 0.000 0.209 128 L C 2.102 178.664 176.870 -0.514 0.000 1.084 128 L CA 1.342 55.922 54.840 -0.434 0.000 0.816 128 L CB -0.134 41.613 42.059 -0.519 0.000 0.967 128 L HN 0.159 nan 8.230 nan 0.000 0.460 129 D N -0.480 119.772 120.400 -0.247 0.000 2.224 129 D HA -0.238 4.408 4.640 0.009 0.000 0.205 129 D C 1.963 178.178 176.300 -0.141 0.000 0.965 129 D CA 0.786 54.719 54.000 -0.112 0.000 0.852 129 D CB 0.020 40.843 40.800 0.037 0.000 0.947 129 D HN 0.275 nan 8.370 nan 0.000 0.494 130 F N 0.459 120.178 119.950 -0.385 0.000 2.060 130 F HA -0.084 4.448 4.527 0.009 0.000 0.295 130 F C 1.845 177.373 175.800 -0.454 0.000 1.120 130 F CA 0.923 58.622 58.000 -0.503 0.000 1.205 130 F CB -0.526 37.927 39.000 -0.913 0.000 0.986 130 F HN -0.073 nan 8.300 nan 0.000 0.470 131 L N 0.521 121.402 121.223 -0.571 0.000 2.042 131 L HA -0.249 4.096 4.340 0.009 0.000 0.210 131 L C 2.555 179.219 176.870 -0.344 0.000 1.076 131 L CA 2.015 56.500 54.840 -0.592 0.000 0.749 131 L CB -1.695 40.084 42.059 -0.467 0.000 0.893 131 L HN 0.311 nan 8.230 nan 0.000 0.432 132 H N -1.581 117.309 119.070 -0.299 0.000 2.421 132 H HA -0.071 4.490 4.556 0.009 0.000 0.298 132 H C 2.001 177.184 175.328 -0.242 0.000 1.087 132 H CA 0.633 56.548 56.048 -0.220 0.000 1.330 132 H CB 0.163 29.834 29.762 -0.152 0.000 1.388 132 H HN 0.400 nan 8.280 nan 0.000 0.526 133 A N 0.741 123.449 122.820 -0.186 0.000 2.168 133 A HA -0.092 4.233 4.320 0.009 0.000 0.215 133 A C 1.277 178.681 177.584 -0.300 0.000 1.152 133 A CA 0.978 52.877 52.037 -0.231 0.000 0.716 133 A CB -0.007 18.845 19.000 -0.247 0.000 0.794 133 A HN 0.349 nan 8.150 nan 0.000 0.465 134 N N -1.512 116.939 118.700 -0.415 0.000 2.238 134 N HA 0.202 4.948 4.740 0.009 0.000 0.222 134 N C -0.043 175.327 175.510 -0.232 0.000 1.133 134 N CA 0.391 53.205 53.050 -0.394 0.000 0.854 134 N CB -0.263 37.833 38.487 -0.651 0.000 1.041 134 N HN 0.310 nan 8.380 nan 0.000 0.510 135 C N 0.539 119.739 119.300 -0.165 0.000 4.274 135 C HA -0.198 4.268 4.460 0.009 0.000 0.297 135 C C 0.381 175.331 174.990 -0.067 0.000 1.446 135 C CA -0.392 58.569 59.018 -0.094 0.000 2.016 135 C CB -2.807 24.894 27.740 -0.064 0.000 1.273 135 C HN 0.389 nan 8.230 nan 0.000 0.782 136 I N 0.196 120.707 120.570 -0.098 0.000 2.385 136 I HA 0.550 4.725 4.170 0.009 0.000 0.294 136 I C 0.279 176.416 176.117 0.032 0.000 0.988 136 I CA -0.326 60.943 61.300 -0.053 0.000 1.265 136 I CB 1.158 39.073 38.000 -0.142 0.000 1.388 136 I HN -0.049 nan 8.210 nan 0.000 0.480 137 V N 5.018 124.952 119.914 0.034 0.000 2.628 137 V HA 0.223 4.349 4.120 0.009 0.000 0.306 137 V C 0.609 176.762 176.094 0.098 0.000 1.045 137 V CA -0.559 61.765 62.300 0.040 0.000 0.905 137 V CB 1.776 33.475 31.823 -0.207 0.000 0.997 137 V HN 0.713 nan 8.190 nan 0.000 0.436 138 H N 3.488 122.611 119.070 0.090 0.000 2.287 138 H HA 0.159 4.720 4.556 0.009 0.000 0.309 138 H C 1.613 176.988 175.328 0.079 0.000 1.059 138 H CA 1.984 58.110 56.048 0.130 0.000 1.357 138 H CB 0.370 30.224 29.762 0.154 0.000 1.409 138 H HN 0.702 nan 8.280 nan 0.000 0.515 139 R N -1.135 119.525 120.500 0.267 0.000 3.590 139 R HA -0.175 4.171 4.340 0.009 0.000 0.463 139 R C -0.285 176.110 176.300 0.159 0.000 0.657 139 R CA 1.412 57.592 56.100 0.133 0.000 1.512 139 R CB -1.454 28.870 30.300 0.041 0.000 2.154 139 R HN 0.332 nan 8.270 nan 0.000 0.409 140 D N 0.413 120.960 120.400 0.245 0.000 2.804 140 D HA 0.162 4.807 4.640 0.009 0.000 0.308 140 D C -0.938 175.242 176.300 -0.200 0.000 1.371 140 D CA -0.358 53.699 54.000 0.094 0.000 0.823 140 D CB 0.339 41.245 40.800 0.176 0.000 1.126 140 D HN -0.050 nan 8.370 nan 0.000 0.467 141 L N 1.655 122.633 121.223 -0.408 0.000 2.638 141 L HA 0.185 4.531 4.340 0.009 0.000 0.273 141 L C 0.204 176.824 176.870 -0.416 0.000 1.147 141 L CA 0.883 55.384 54.840 -0.565 0.000 0.941 141 L CB -0.282 41.620 42.059 -0.262 0.000 1.251 141 L HN -0.030 nan 8.230 nan 0.000 0.479 142 K N 5.589 125.736 120.400 -0.421 0.000 2.346 142 K HA 0.512 4.838 4.320 0.009 0.000 0.238 142 K C -1.900 174.455 176.600 -0.409 0.000 1.039 142 K CA -1.547 54.429 56.287 -0.518 0.000 0.861 142 K CB 1.035 33.370 32.500 -0.275 0.000 1.278 142 K HN 0.105 nan 8.250 nan 0.000 0.460 143 P HA -0.064 nan 4.420 nan 0.000 0.225 143 P C 0.023 177.245 177.300 -0.131 0.000 1.156 143 P CA 1.129 64.104 63.100 -0.207 0.000 0.787 143 P CB 0.324 31.971 31.700 -0.088 0.000 0.802 144 E N -1.224 118.912 120.200 -0.106 0.000 2.358 144 E HA -0.062 4.294 4.350 0.009 0.000 0.195 144 E C 1.553 178.105 176.600 -0.080 0.000 1.010 144 E CA 0.575 56.933 56.400 -0.070 0.000 0.856 144 E CB -0.627 29.042 29.700 -0.050 0.000 0.795 144 E HN 0.192 nan 8.360 nan 0.000 0.504 145 N N 0.105 118.743 118.700 -0.103 0.000 2.376 145 N HA 0.050 4.795 4.740 0.009 0.000 0.177 145 N C 0.055 175.531 175.510 -0.056 0.000 1.024 145 N CA 0.406 53.422 53.050 -0.057 0.000 0.893 145 N CB 0.328 38.795 38.487 -0.032 0.000 0.980 145 N HN 0.182 nan 8.380 nan 0.000 0.439 146 I N 2.425 122.927 120.570 -0.113 0.000 2.337 146 I HA 0.129 4.305 4.170 0.009 0.000 0.291 146 I C 0.215 176.260 176.117 -0.120 0.000 1.046 146 I CA -0.147 61.078 61.300 -0.124 0.000 1.324 146 I CB 0.566 38.415 38.000 -0.250 0.000 1.409 146 I HN -0.182 nan 8.210 nan 0.000 0.494 147 L N 6.763 127.930 121.223 -0.093 0.000 2.347 147 L HA 0.805 5.151 4.340 0.009 0.000 0.268 147 L C -0.287 176.508 176.870 -0.124 0.000 1.019 147 L CA -1.123 53.655 54.840 -0.103 0.000 0.806 147 L CB 1.974 43.977 42.059 -0.093 0.000 1.339 147 L HN 0.409 nan 8.230 nan 0.000 0.463 148 V N -0.383 119.458 119.914 -0.122 0.000 2.972 148 V HA 0.112 4.238 4.120 0.009 0.000 0.256 148 V C -0.509 175.535 176.094 -0.083 0.000 1.564 148 V CA -0.198 62.027 62.300 -0.125 0.000 0.895 148 V CB 1.473 33.162 31.823 -0.223 0.000 1.143 148 V HN 0.884 nan 8.190 nan 0.000 0.480 149 T N 3.830 118.341 114.554 -0.071 0.000 2.732 149 T HA 0.444 4.800 4.350 0.009 0.000 0.287 149 T C 0.736 175.428 174.700 -0.014 0.000 0.993 149 T CA 0.518 62.589 62.100 -0.048 0.000 0.966 149 T CB 0.738 69.576 68.868 -0.051 0.000 1.047 149 T HN 1.839 nan 8.240 nan 0.000 0.527 150 S N 0.554 116.257 115.700 0.004 0.000 2.670 150 S HA 0.384 4.859 4.470 0.009 0.000 0.308 150 S C 1.078 175.686 174.600 0.014 0.000 1.232 150 S CA -0.059 58.154 58.200 0.021 0.000 1.126 150 S CB -0.107 63.107 63.200 0.023 0.000 0.897 150 S HN 1.204 nan 8.310 nan 0.000 0.508 151 G N 1.815 110.625 108.800 0.016 0.000 3.246 151 G HA2 0.344 4.309 3.960 0.009 0.000 0.218 151 G HA3 0.344 4.309 3.960 0.009 0.000 0.218 151 G C 0.704 175.601 174.900 -0.005 0.000 0.978 151 G CA 0.112 45.215 45.100 0.005 0.000 0.825 151 G HN 2.103 nan 8.290 nan 0.000 0.546 152 G N 0.284 109.075 108.800 -0.015 0.000 2.289 152 G HA2 -0.005 3.960 3.960 0.009 0.000 0.280 152 G HA3 -0.005 3.960 3.960 0.009 0.000 0.280 152 G C 0.940 175.790 174.900 -0.082 0.000 1.089 152 G CA 1.569 46.635 45.100 -0.057 0.000 0.939 152 G HN 1.697 nan 8.290 nan 0.000 0.499 153 T N -2.365 112.139 114.554 -0.082 0.000 2.939 153 T HA 0.321 4.676 4.350 0.009 0.000 0.254 153 T C 1.596 176.255 174.700 -0.068 0.000 1.041 153 T CA 1.053 63.114 62.100 -0.064 0.000 1.142 153 T CB -0.122 68.718 68.868 -0.046 0.000 0.874 153 T HN 2.314 nan 8.240 nan 0.000 0.452 154 V N 0.175 120.030 119.914 -0.098 0.000 3.865 154 V HA -0.070 4.055 4.120 0.009 0.000 0.463 154 V C -1.107 174.981 176.094 -0.010 0.000 0.682 154 V CA -0.586 61.665 62.300 -0.081 0.000 1.913 154 V CB -1.793 29.979 31.823 -0.085 0.000 2.326 154 V HN 0.466 nan 8.190 nan 0.000 0.496 155 K N 6.172 126.570 120.400 -0.003 0.000 2.263 155 K HA 0.641 4.967 4.320 0.009 0.000 0.272 155 K C 0.068 176.724 176.600 0.094 0.000 1.033 155 K CA -0.700 55.624 56.287 0.061 0.000 0.884 155 K CB 1.879 34.407 32.500 0.046 0.000 1.107 155 K HN 0.829 nan 8.250 nan 0.000 0.460 156 L N 2.230 123.570 121.223 0.194 0.000 2.410 156 L HA 0.261 4.607 4.340 0.009 0.000 0.273 156 L C 0.508 177.561 176.870 0.305 0.000 1.152 156 L CA -0.191 54.819 54.840 0.282 0.000 0.855 156 L CB 0.710 43.000 42.059 0.385 0.000 1.129 156 L HN 0.640 nan 8.230 nan 0.000 0.463 157 A N 1.709 124.601 122.820 0.120 0.000 2.423 157 A HA 0.597 4.922 4.320 0.009 0.000 0.304 157 A C -0.114 177.235 177.584 -0.392 0.000 1.104 157 A CA -0.433 51.451 52.037 -0.256 0.000 0.757 157 A CB 1.280 20.130 19.000 -0.250 0.000 1.313 157 A HN 0.791 nan 8.150 nan 0.000 0.423 158 D N -1.101 118.748 120.400 -0.919 0.000 3.041 158 D HA -0.163 4.482 4.640 0.009 0.000 0.220 158 D C -0.076 175.636 176.300 -0.980 0.000 1.157 158 D CA 1.852 55.379 54.000 -0.788 0.000 0.876 158 D CB -2.092 38.539 40.800 -0.283 0.000 1.107 158 D HN 0.607 nan 8.370 nan 0.000 0.422 159 F N -1.497 117.988 119.950 -0.774 0.000 2.450 159 F HA 0.474 5.007 4.527 0.010 0.000 0.339 159 F C 1.735 177.342 175.800 -0.323 0.000 1.146 159 F CA -0.305 57.216 58.000 -0.799 0.000 1.267 159 F CB 0.482 39.275 39.000 -0.345 0.000 1.178 159 F HN 0.005 nan 8.300 nan 0.000 0.585 160 G N 2.224 111.072 108.800 0.079 0.000 2.305 160 G HA2 -0.281 3.684 3.960 0.009 0.000 0.287 160 G HA3 -0.281 3.684 3.960 0.009 0.000 0.287 160 G C 0.073 175.030 174.900 0.095 0.000 1.036 160 G CA 0.556 45.738 45.100 0.137 0.000 0.887 160 G HN 0.755 nan 8.290 nan 0.000 0.505 161 L N -1.207 120.023 121.223 0.013 0.000 2.858 161 L HA 0.363 4.709 4.340 0.009 0.000 0.251 161 L C 2.675 179.661 176.870 0.193 0.000 1.149 161 L CA 0.682 55.513 54.840 -0.014 0.000 0.955 161 L CB -0.060 41.742 42.059 -0.429 0.000 1.289 161 L HN 0.336 nan 8.230 nan 0.000 0.542 162 A N 0.807 123.796 122.820 0.283 0.000 1.877 162 A HA -0.195 4.130 4.320 0.009 0.000 0.216 162 A C 2.304 180.091 177.584 0.339 0.000 1.186 162 A CA 1.525 53.804 52.037 0.403 0.000 0.620 162 A CB -0.261 18.988 19.000 0.415 0.000 0.822 162 A HN 0.318 nan 8.150 nan 0.000 0.443 163 R N -0.648 120.010 120.500 0.263 0.000 2.073 163 R HA 0.049 4.395 4.340 0.009 0.000 0.229 163 R C 1.951 178.323 176.300 0.120 0.000 1.120 163 R CA 1.396 57.585 56.100 0.148 0.000 0.967 163 R CB -0.465 29.884 30.300 0.081 0.000 0.862 163 R HN 0.561 nan 8.270 nan 0.000 0.436 164 I N -0.528 120.107 120.570 0.108 0.000 2.335 164 I HA -0.302 3.873 4.170 0.009 0.000 0.251 164 I C 1.418 177.499 176.117 -0.060 0.000 1.129 164 I CA 1.468 62.768 61.300 0.000 0.000 1.402 164 I CB -0.114 37.860 38.000 -0.044 0.000 1.069 164 I HN 0.177 nan 8.210 nan 0.000 0.424 165 Y N -0.432 119.947 120.300 0.132 0.000 2.500 165 Y HA 0.013 4.567 4.550 0.008 0.000 0.270 165 Y C 2.603 178.611 175.900 0.179 0.000 1.134 165 Y CA 0.307 58.524 58.100 0.196 0.000 1.293 165 Y CB -0.067 38.608 38.460 0.358 0.000 1.063 165 Y HN 0.004 nan 8.280 nan 0.000 0.534 166 S N 0.086 115.942 115.700 0.261 0.000 2.407 166 S HA -0.372 4.103 4.470 0.009 0.000 0.244 166 S C 1.778 176.479 174.600 0.167 0.000 1.077 166 S CA 2.330 60.639 58.200 0.182 0.000 1.159 166 S CB -0.772 62.502 63.200 0.124 0.000 1.045 166 S HN 0.652 nan 8.310 nan 0.000 0.438 167 Y N 1.689 122.019 120.300 0.050 0.000 2.053 167 Y HA -0.268 4.288 4.550 0.009 0.000 0.277 167 Y C 2.692 178.624 175.900 0.053 0.000 1.159 167 Y CA 2.455 60.573 58.100 0.031 0.000 1.125 167 Y CB -0.841 37.619 38.460 0.001 0.000 0.969 167 Y HN 0.296 nan 8.280 nan 0.000 0.492 168 Q N -0.256 119.606 119.800 0.104 0.000 2.050 168 Q HA -0.222 4.124 4.340 0.009 0.000 0.202 168 Q C 2.075 178.079 176.000 0.007 0.000 0.980 168 Q CA 2.094 57.918 55.803 0.034 0.000 0.840 168 Q CB -0.218 28.657 28.738 0.229 0.000 0.898 168 Q HN 0.600 nan 8.270 nan 0.000 0.424 169 M N -0.759 118.896 119.600 0.092 0.000 2.700 169 M HA -0.055 4.430 4.480 0.009 0.000 0.249 169 M C 1.456 177.745 176.300 -0.017 0.000 1.082 169 M CA 0.744 56.069 55.300 0.042 0.000 1.077 169 M CB 0.220 32.862 32.600 0.071 0.000 1.477 169 M HN 0.223 nan 8.290 nan 0.000 0.529 170 A N -0.342 122.437 122.820 -0.069 0.000 2.070 170 A HA 0.218 4.544 4.320 0.009 0.000 0.202 170 A C 1.914 179.412 177.584 -0.143 0.000 1.277 170 A CA -0.067 51.914 52.037 -0.093 0.000 0.872 170 A CB -0.011 18.940 19.000 -0.082 0.000 0.933 170 A HN 0.362 nan 8.150 nan 0.000 0.475 171 L N -0.598 120.482 121.223 -0.239 0.000 2.027 171 L HA 0.035 4.380 4.340 0.009 0.000 0.206 171 L C 1.174 177.978 176.870 -0.110 0.000 1.074 171 L CA 1.420 56.132 54.840 -0.215 0.000 0.745 171 L CB -0.183 41.692 42.059 -0.307 0.000 0.898 171 L HN 0.413 nan 8.230 nan 0.000 0.433 172 A N -0.241 122.527 122.820 -0.086 0.000 2.745 172 A HA 0.543 4.869 4.320 0.009 0.000 0.301 172 A C -2.446 175.115 177.584 -0.038 0.000 1.188 172 A CA -1.090 50.918 52.037 -0.047 0.000 0.746 172 A CB 0.362 19.344 19.000 -0.030 0.000 1.207 172 A HN -0.061 nan 8.150 nan 0.000 0.432 173 P HA 0.390 nan 4.420 nan 0.000 0.272 173 P C -0.113 177.161 177.300 -0.042 0.000 1.248 173 P CA -0.073 63.004 63.100 -0.039 0.000 0.799 173 P CB 0.651 32.330 31.700 -0.036 0.000 0.997 174 V N -4.054 115.825 119.914 -0.058 0.000 3.216 174 V HA 0.650 4.776 4.120 0.009 0.000 0.302 174 V C 0.059 176.104 176.094 -0.081 0.000 1.286 174 V CA -1.096 61.166 62.300 -0.064 0.000 1.048 174 V CB 1.157 32.938 31.823 -0.069 0.000 1.081 174 V HN 0.546 nan 8.190 nan 0.000 0.442 175 V N -0.026 119.842 119.914 -0.077 0.000 0.747 175 V HA 0.008 4.134 4.120 0.009 0.000 0.099 175 V C 0.820 176.845 176.094 -0.114 0.000 0.790 175 V CA 1.410 63.651 62.300 -0.098 0.000 3.086 175 V CB -1.736 30.014 31.823 -0.120 0.000 0.264 175 V HN 2.565 nan 8.190 nan 0.000 0.072 176 V N -2.117 117.703 119.914 -0.157 0.000 3.256 176 V HA 0.545 4.671 4.120 0.009 0.000 0.284 176 V C -0.088 175.833 176.094 -0.288 0.000 1.974 176 V CA 0.950 63.142 62.300 -0.181 0.000 0.942 176 V CB 1.408 33.150 31.823 -0.136 0.000 1.188 176 V HN 2.524 nan 8.190 nan 0.000 0.457 177 T N 0.724 115.064 114.554 -0.356 0.000 5.362 177 T HA 0.114 4.469 4.350 0.009 0.000 0.187 177 T C 0.393 174.791 174.700 -0.504 0.000 0.829 177 T CA 0.426 62.102 62.100 -0.707 0.000 0.533 177 T CB -1.050 67.445 68.868 -0.621 0.000 0.546 177 T HN 0.700 nan 8.240 nan 0.000 0.245 178 L N 0.582 121.642 121.223 -0.272 0.000 2.671 178 L HA -0.050 4.296 4.340 0.009 0.000 0.236 178 L C 1.899 178.820 176.870 0.085 0.000 1.178 178 L CA 0.791 55.608 54.840 -0.038 0.000 0.829 178 L CB -0.458 41.611 42.059 0.017 0.000 0.956 178 L HN 0.577 nan 8.230 nan 0.000 0.455 179 W N -0.843 120.382 121.300 -0.124 0.000 2.424 179 W HA -0.176 4.490 4.660 0.010 0.000 0.264 179 W C 1.685 177.968 176.519 -0.394 0.000 1.229 179 W CA 0.608 57.761 57.345 -0.320 0.000 1.208 179 W CB -1.055 28.052 29.460 -0.589 0.000 1.127 179 W HN 0.324 nan 8.180 nan 0.000 0.588 180 Y N -1.233 119.271 120.300 0.340 0.000 2.430 180 Y HA 0.263 4.819 4.550 0.009 0.000 0.254 180 Y C 1.232 177.334 175.900 0.336 0.000 1.088 180 Y CA -0.984 57.308 58.100 0.319 0.000 1.267 180 Y CB -0.633 37.952 38.460 0.208 0.000 1.204 180 Y HN -0.442 nan 8.280 nan 0.000 0.515 181 R N 1.954 122.649 120.500 0.325 0.000 2.537 181 R HA 0.224 4.569 4.340 0.009 0.000 0.281 181 R C 0.428 176.799 176.300 0.119 0.000 0.988 181 R CA 0.425 56.639 56.100 0.191 0.000 1.077 181 R CB -0.029 30.321 30.300 0.082 0.000 0.932 181 R HN 0.272 nan 8.270 nan 0.000 0.409 182 A N 6.222 129.025 122.820 -0.027 0.000 2.386 182 A HA 0.241 4.567 4.320 0.009 0.000 0.246 182 A C -1.403 175.849 177.584 -0.553 0.000 1.089 182 A CA -0.999 50.711 52.037 -0.546 0.000 0.790 182 A CB -0.078 18.723 19.000 -0.332 0.000 1.042 182 A HN 0.672 nan 8.150 nan 0.000 0.497 183 P HA -0.047 nan 4.420 nan 0.000 0.233 183 P C 0.301 177.469 177.300 -0.220 0.000 1.167 183 P CA 1.066 63.934 63.100 -0.385 0.000 0.770 183 P CB 0.239 31.812 31.700 -0.211 0.000 0.837 184 E N -0.243 119.757 120.200 -0.332 0.000 2.102 184 E HA -0.046 4.309 4.350 0.009 0.000 0.190 184 E C 2.094 178.584 176.600 -0.183 0.000 0.971 184 E CA 0.549 56.774 56.400 -0.292 0.000 0.821 184 E CB -1.205 28.299 29.700 -0.326 0.000 0.777 184 E HN -0.035 nan 8.360 nan 0.000 0.460 185 V N 1.433 121.258 119.914 -0.148 0.000 2.392 185 V HA -0.253 3.873 4.120 0.009 0.000 0.249 185 V C 2.142 178.200 176.094 -0.060 0.000 1.059 185 V CA 1.501 63.756 62.300 -0.074 0.000 1.051 185 V CB -0.615 31.184 31.823 -0.040 0.000 0.658 185 V HN 0.192 nan 8.190 nan 0.000 0.455 186 L N -1.099 120.078 121.223 -0.077 0.000 1.973 186 L HA -0.122 4.224 4.340 0.009 0.000 0.208 186 L C 2.432 179.278 176.870 -0.040 0.000 1.073 186 L CA 1.045 55.858 54.840 -0.045 0.000 0.746 186 L CB -0.800 41.232 42.059 -0.045 0.000 0.891 186 L HN 0.222 nan 8.230 nan 0.000 0.433 187 L N -0.910 120.279 121.223 -0.056 0.000 2.089 187 L HA -0.231 4.115 4.340 0.009 0.000 0.213 187 L C 2.021 178.840 176.870 -0.086 0.000 1.079 187 L CA 1.853 56.649 54.840 -0.072 0.000 0.758 187 L CB -0.880 41.079 42.059 -0.167 0.000 0.891 187 L HN 0.525 nan 8.230 nan 0.000 0.433 188 Q N -2.911 116.831 119.800 -0.095 0.000 1.668 188 Q HA 0.162 4.507 4.340 0.009 0.000 0.149 188 Q C -0.164 175.804 176.000 -0.053 0.000 0.412 188 Q CA 0.478 56.228 55.803 -0.087 0.000 0.676 188 Q CB 1.046 29.704 28.738 -0.133 0.000 0.893 188 Q HN 0.022 nan 8.270 nan 0.000 0.213 189 S N -0.519 115.151 115.700 -0.051 0.000 4.489 189 S HA 0.042 4.517 4.470 0.009 0.000 0.054 189 S C -0.072 174.541 174.600 0.022 0.000 0.861 189 S CA 0.492 58.690 58.200 -0.004 0.000 0.867 189 S CB -0.802 62.405 63.200 0.012 0.000 0.619 189 S HN 0.555 nan 8.310 nan 0.000 0.781 190 T N 0.801 115.340 114.554 -0.025 0.000 2.869 190 T HA -0.116 4.239 4.350 0.009 0.000 0.270 190 T C 0.936 175.683 174.700 0.078 0.000 1.082 190 T CA 1.723 63.809 62.100 -0.024 0.000 1.123 190 T CB -0.575 68.224 68.868 -0.116 0.000 0.856 190 T HN 0.881 nan 8.240 nan 0.000 0.499 191 Y N -0.109 120.160 120.300 -0.052 0.000 4.861 191 Y HA -0.407 4.148 4.550 0.009 0.000 0.239 191 Y C 0.950 176.830 175.900 -0.034 0.000 0.985 191 Y CA 0.200 58.287 58.100 -0.023 0.000 1.970 191 Y CB -1.545 36.909 38.460 -0.010 0.000 1.490 191 Y HN 0.387 nan 8.280 nan 0.000 0.521 192 A N -0.356 122.444 122.820 -0.034 0.000 2.307 192 A HA 0.214 4.539 4.320 0.009 0.000 0.271 192 A C 1.590 179.054 177.584 -0.200 0.000 1.188 192 A CA 0.685 52.666 52.037 -0.094 0.000 0.810 192 A CB -0.427 18.514 19.000 -0.098 0.000 1.123 192 A HN 0.519 nan 8.150 nan 0.000 0.509 193 T N -0.764 113.648 114.554 -0.236 0.000 3.014 193 T HA 0.069 4.425 4.350 0.009 0.000 0.263 193 T C -1.015 173.504 174.700 -0.301 0.000 1.078 193 T CA 1.188 63.048 62.100 -0.400 0.000 1.135 193 T CB -0.832 67.664 68.868 -0.621 0.000 0.895 193 T HN 0.423 nan 8.240 nan 0.000 0.480 194 P HA 0.027 nan 4.420 nan 0.000 0.237 194 P C 1.546 178.844 177.300 -0.003 0.000 1.178 194 P CA 0.448 63.495 63.100 -0.087 0.000 0.766 194 P CB -0.288 31.342 31.700 -0.116 0.000 0.876 195 V N -2.783 117.112 119.914 -0.032 0.000 2.515 195 V HA -0.196 3.929 4.120 0.009 0.000 0.250 195 V C 1.697 177.874 176.094 0.137 0.000 1.058 195 V CA 1.978 64.299 62.300 0.035 0.000 1.064 195 V CB -1.302 30.504 31.823 -0.029 0.000 0.675 195 V HN -0.018 nan 8.190 nan 0.000 0.461 196 D N 0.234 120.706 120.400 0.119 0.000 2.144 196 D HA -0.095 4.550 4.640 0.009 0.000 0.199 196 D C 2.193 178.583 176.300 0.149 0.000 0.984 196 D CA 1.581 55.678 54.000 0.162 0.000 0.834 196 D CB -0.226 40.725 40.800 0.251 0.000 0.955 196 D HN 0.357 nan 8.370 nan 0.000 0.465 197 M N -0.660 119.031 119.600 0.152 0.000 2.229 197 M HA -0.110 4.375 4.480 0.009 0.000 0.264 197 M C 2.092 178.498 176.300 0.177 0.000 1.063 197 M CA 0.649 56.017 55.300 0.113 0.000 1.114 197 M CB -0.922 31.735 32.600 0.095 0.000 1.387 197 M HN 0.312 nan 8.290 nan 0.000 0.420 198 W N 1.159 122.502 121.300 0.071 0.000 2.381 198 W HA -0.145 4.520 4.660 0.009 0.000 0.301 198 W C 1.877 178.505 176.519 0.182 0.000 1.205 198 W CA 1.606 59.019 57.345 0.113 0.000 1.285 198 W CB -0.349 29.159 29.460 0.081 0.000 1.133 198 W HN 0.187 nan 8.180 nan 0.000 0.521 199 S N 0.768 116.689 115.700 0.368 0.000 2.419 199 S HA -0.168 4.308 4.470 0.009 0.000 0.233 199 S C 1.756 176.513 174.600 0.261 0.000 1.016 199 S CA 1.449 59.842 58.200 0.320 0.000 0.974 199 S CB -0.484 62.873 63.200 0.261 0.000 0.786 199 S HN 0.129 nan 8.310 nan 0.000 0.492 200 V N 1.414 121.464 119.914 0.227 0.000 2.591 200 V HA -0.041 4.084 4.120 0.009 0.000 0.249 200 V C 2.549 178.810 176.094 0.279 0.000 1.053 200 V CA 1.640 64.134 62.300 0.325 0.000 1.068 200 V CB -1.324 30.483 31.823 -0.027 0.000 0.689 200 V HN 0.561 nan 8.190 nan 0.000 0.462 201 G N -0.769 108.103 108.800 0.119 0.000 2.414 201 G HA2 -0.252 3.713 3.960 0.009 0.000 0.215 201 G HA3 -0.252 3.713 3.960 0.009 0.000 0.215 201 G C 1.781 176.734 174.900 0.088 0.000 1.188 201 G CA 1.297 46.455 45.100 0.096 0.000 0.783 201 G HN 0.506 nan 8.290 nan 0.000 0.537 202 C N 0.731 120.031 119.300 -0.000 0.000 2.385 202 C HA -0.097 4.369 4.460 0.009 0.000 0.275 202 C C 2.767 177.866 174.990 0.183 0.000 1.207 202 C CA 0.411 59.482 59.018 0.089 0.000 1.760 202 C CB -0.872 27.040 27.740 0.286 0.000 2.051 202 C HN 0.400 nan 8.230 nan 0.000 0.467 203 I N -0.156 120.552 120.570 0.230 0.000 2.353 203 I HA -0.120 4.056 4.170 0.009 0.000 0.248 203 I C 2.393 178.615 176.117 0.175 0.000 1.119 203 I CA 1.489 62.878 61.300 0.148 0.000 1.417 203 I CB -1.298 36.700 38.000 -0.004 0.000 1.078 203 I HN 0.267 nan 8.210 nan 0.000 0.421 204 F N 2.464 122.450 119.950 0.060 0.000 2.043 204 F HA -0.269 4.263 4.527 0.009 0.000 0.297 204 F C 2.531 178.377 175.800 0.078 0.000 1.121 204 F CA 1.665 59.695 58.000 0.051 0.000 1.199 204 F CB -0.898 38.158 39.000 0.094 0.000 0.968 204 F HN 0.055 nan 8.300 nan 0.000 0.478 205 A N 0.054 122.902 122.820 0.047 0.000 1.845 205 A HA -0.257 4.069 4.320 0.009 0.000 0.215 205 A C 2.207 179.833 177.584 0.071 0.000 1.195 205 A CA 1.647 53.670 52.037 -0.023 0.000 0.616 205 A CB -1.300 17.607 19.000 -0.156 0.000 0.832 205 A HN 0.565 nan 8.150 nan 0.000 0.443 206 E N -0.639 119.581 120.200 0.034 0.000 2.339 206 E HA -0.242 4.113 4.350 0.009 0.000 0.201 206 E C 1.840 178.464 176.600 0.040 0.000 1.015 206 E CA 1.311 57.734 56.400 0.038 0.000 0.841 206 E CB -0.259 29.495 29.700 0.090 0.000 0.754 206 E HN 0.694 nan 8.360 nan 0.000 0.508 207 M N -0.222 119.375 119.600 -0.004 0.000 2.077 207 M HA -0.106 4.380 4.480 0.009 0.000 0.261 207 M C 1.271 177.522 176.300 -0.083 0.000 1.070 207 M CA 1.533 56.758 55.300 -0.125 0.000 1.125 207 M CB -0.138 32.276 32.600 -0.309 0.000 1.339 207 M HN 0.226 nan 8.290 nan 0.000 0.409 208 F N -0.995 118.939 119.950 -0.026 0.000 2.819 208 F HA 0.421 4.954 4.527 0.009 0.000 0.294 208 F C 0.837 176.594 175.800 -0.072 0.000 1.166 208 F CA -1.057 56.919 58.000 -0.041 0.000 1.374 208 F CB -0.299 38.681 39.000 -0.034 0.000 0.956 208 F HN -0.079 nan 8.300 nan 0.000 0.509 209 R N 0.788 121.379 120.500 0.151 0.000 2.641 209 R HA 0.595 4.940 4.340 0.009 0.000 0.197 209 R C 0.155 176.474 176.300 0.032 0.000 1.408 209 R CA -0.948 55.175 56.100 0.039 0.000 1.040 209 R CB 0.439 30.729 30.300 -0.017 0.000 2.279 209 R HN 0.087 nan 8.270 nan 0.000 0.520 210 R N 0.425 120.925 120.500 -0.000 0.000 2.714 210 R HA 0.270 4.615 4.340 0.009 0.000 0.214 210 R C -1.451 174.842 176.300 -0.013 0.000 1.474 210 R CA -0.078 56.024 56.100 0.003 0.000 1.435 210 R CB 0.642 30.945 30.300 0.005 0.000 1.517 210 R HN 0.423 nan 8.270 nan 0.000 0.748 211 K N -0.155 120.229 120.400 -0.027 0.000 3.191 211 K HA 0.120 4.446 4.320 0.009 0.000 0.325 211 K C -3.035 173.503 176.600 -0.103 0.000 1.105 211 K CA -1.530 54.730 56.287 -0.044 0.000 0.843 211 K CB 1.190 33.643 32.500 -0.078 0.000 1.452 211 K HN -0.101 nan 8.250 nan 0.000 0.393 212 P HA -0.153 nan 4.420 nan 0.000 0.258 212 P C 0.363 177.491 177.300 -0.286 0.000 1.136 212 P CA 0.689 63.636 63.100 -0.255 0.000 0.761 212 P CB 0.284 31.558 31.700 -0.710 0.000 0.724 213 L N 3.048 124.121 121.223 -0.249 0.000 2.201 213 L HA -0.001 4.344 4.340 0.009 0.000 0.212 213 L C 0.371 176.930 176.870 -0.518 0.000 1.105 213 L CA 1.437 56.032 54.840 -0.408 0.000 0.775 213 L CB -0.002 41.754 42.059 -0.505 0.000 0.913 213 L HN 0.158 nan 8.230 nan 0.000 0.440 214 F N -0.894 118.947 119.950 -0.182 0.000 2.584 214 F HA 0.233 4.765 4.527 0.009 0.000 0.328 214 F C -0.042 175.598 175.800 -0.266 0.000 1.407 214 F CA -1.034 56.885 58.000 -0.134 0.000 1.145 214 F CB 0.328 39.328 39.000 -0.000 0.000 1.440 214 F HN -0.198 nan 8.300 nan 0.000 0.580 215 C N 2.003 121.099 119.300 -0.341 0.000 2.400 215 C HA 0.677 5.143 4.460 0.009 0.000 0.457 215 C C 1.256 176.029 174.990 -0.361 0.000 1.020 215 C CA -0.097 58.329 59.018 -0.986 0.000 1.258 215 C CB -2.022 25.085 27.740 -1.055 0.000 1.532 215 C HN 0.859 nan 8.230 nan 0.000 0.537 216 G N 2.015 110.875 108.800 0.101 0.000 2.849 216 G HA2 0.337 4.302 3.960 0.009 0.000 0.174 216 G HA3 0.337 4.302 3.960 0.009 0.000 0.174 216 G C 0.486 175.600 174.900 0.356 0.000 1.370 216 G CA 0.166 45.404 45.100 0.230 0.000 1.040 216 G HN 0.496 nan 8.290 nan 0.000 0.582 217 N N -2.349 116.485 118.700 0.222 0.000 2.707 217 N HA -0.044 4.702 4.740 0.009 0.000 0.330 217 N C 0.706 176.276 175.510 0.100 0.000 0.667 217 N CA 0.446 53.594 53.050 0.163 0.000 1.417 217 N CB -0.051 38.518 38.487 0.138 0.000 1.416 217 N HN 0.488 nan 8.380 nan 0.000 1.551 218 S N 1.069 116.824 115.700 0.091 0.000 2.568 218 S HA 0.085 4.560 4.470 0.009 0.000 0.282 218 S C 0.877 175.518 174.600 0.069 0.000 1.338 218 S CA 0.211 58.454 58.200 0.071 0.000 1.045 218 S CB 0.873 64.119 63.200 0.076 0.000 0.873 218 S HN 0.260 nan 8.310 nan 0.000 0.516 219 E N 3.161 123.390 120.200 0.049 0.000 2.153 219 E HA -0.017 4.339 4.350 0.009 0.000 0.194 219 E C 2.094 178.722 176.600 0.046 0.000 0.988 219 E CA 1.669 58.092 56.400 0.037 0.000 0.811 219 E CB -0.550 29.162 29.700 0.021 0.000 0.746 219 E HN 0.697 nan 8.360 nan 0.000 0.466 220 A N 0.792 123.645 122.820 0.054 0.000 1.898 220 A HA -0.155 4.170 4.320 0.009 0.000 0.214 220 A C 1.946 179.599 177.584 0.114 0.000 1.183 220 A CA 1.309 53.384 52.037 0.064 0.000 0.622 220 A CB -0.432 18.598 19.000 0.051 0.000 0.824 220 A HN 0.134 nan 8.150 nan 0.000 0.444 221 D N -0.444 120.023 120.400 0.111 0.000 2.137 221 D HA -0.244 4.402 4.640 0.009 0.000 0.189 221 D C 2.046 178.412 176.300 0.110 0.000 0.998 221 D CA 2.042 56.113 54.000 0.118 0.000 0.839 221 D CB -0.258 40.607 40.800 0.108 0.000 0.962 221 D HN 0.455 nan 8.370 nan 0.000 0.446 222 Q N 0.003 119.858 119.800 0.093 0.000 2.181 222 Q HA -0.108 4.237 4.340 0.009 0.000 0.205 222 Q C 2.346 178.333 176.000 -0.023 0.000 0.980 222 Q CA 1.062 56.900 55.803 0.058 0.000 0.862 222 Q CB -0.316 28.459 28.738 0.062 0.000 0.905 222 Q HN 0.370 nan 8.270 nan 0.000 0.429 223 L N -1.165 120.082 121.223 0.040 0.000 1.937 223 L HA -0.113 4.233 4.340 0.009 0.000 0.213 223 L C 2.336 179.362 176.870 0.259 0.000 1.077 223 L CA 1.342 56.239 54.840 0.096 0.000 0.758 223 L CB -1.233 40.995 42.059 0.281 0.000 0.888 223 L HN 0.470 nan 8.230 nan 0.000 0.433 224 G N -0.413 108.613 108.800 0.377 0.000 2.503 224 G HA2 -0.336 3.629 3.960 0.009 0.000 0.221 224 G HA3 -0.336 3.629 3.960 0.009 0.000 0.221 224 G C 1.668 176.715 174.900 0.246 0.000 1.131 224 G CA 1.127 46.459 45.100 0.385 0.000 0.756 224 G HN 0.261 nan 8.290 nan 0.000 0.572 225 K N -0.326 120.164 120.400 0.150 0.000 2.103 225 K HA 0.008 4.333 4.320 0.009 0.000 0.207 225 K C 2.402 179.065 176.600 0.106 0.000 1.048 225 K CA 1.009 57.380 56.287 0.141 0.000 0.930 225 K CB -0.191 32.389 32.500 0.132 0.000 0.716 225 K HN 0.416 nan 8.250 nan 0.000 0.444 226 I N -0.596 119.830 120.570 -0.241 0.000 2.277 226 I HA -0.199 3.977 4.170 0.009 0.000 0.243 226 I C 1.528 177.534 176.117 -0.185 0.000 1.094 226 I CA 0.906 61.839 61.300 -0.611 0.000 1.393 226 I CB -0.145 37.332 38.000 -0.871 0.000 1.078 226 I HN 0.059 nan 8.210 nan 0.000 0.417 227 F N 1.365 121.289 119.950 -0.043 0.000 2.250 227 F HA -0.239 4.294 4.527 0.009 0.000 0.301 227 F C 2.098 177.930 175.800 0.054 0.000 1.077 227 F CA 1.200 59.192 58.000 -0.013 0.000 1.348 227 F CB -0.800 38.169 39.000 -0.051 0.000 1.040 227 F HN 0.120 nan 8.300 nan 0.000 0.509 228 D N 0.293 120.838 120.400 0.242 0.000 2.116 228 D HA -0.209 4.437 4.640 0.009 0.000 0.193 228 D C 2.389 178.793 176.300 0.172 0.000 0.998 228 D CA 1.196 55.306 54.000 0.184 0.000 0.836 228 D CB -0.532 40.371 40.800 0.172 0.000 0.951 228 D HN 0.268 nan 8.370 nan 0.000 0.449 229 L N -0.426 120.939 121.223 0.236 0.000 2.071 229 L HA 0.001 4.346 4.340 0.009 0.000 0.201 229 L C 2.052 179.024 176.870 0.171 0.000 1.076 229 L CA 0.578 55.544 54.840 0.210 0.000 0.755 229 L CB -0.028 42.233 42.059 0.336 0.000 0.915 229 L HN -0.056 nan 8.230 nan 0.000 0.445 230 I N 0.656 121.346 120.570 0.200 0.000 3.111 230 I HA 0.191 4.366 4.170 0.009 0.000 0.272 230 I C 0.739 176.943 176.117 0.145 0.000 1.268 230 I CA 0.801 62.201 61.300 0.166 0.000 1.467 230 I CB -0.608 37.512 38.000 0.201 0.000 1.087 230 I HN 0.386 nan 8.210 nan 0.000 0.467 231 G N 1.059 109.956 108.800 0.162 0.000 2.850 231 G HA2 -0.241 3.725 3.960 0.009 0.000 0.686 231 G HA3 -0.241 3.725 3.960 0.009 0.000 0.686 231 G C -0.289 174.765 174.900 0.256 0.000 1.164 231 G CA -0.192 45.013 45.100 0.175 0.000 0.826 231 G HN 0.412 nan 8.290 nan 0.000 0.586 232 L N 3.657 125.031 121.223 0.251 0.000 2.525 232 L HA 0.369 4.714 4.340 0.009 0.000 0.278 232 L C -1.471 175.487 176.870 0.148 0.000 1.218 232 L CA -1.073 53.887 54.840 0.200 0.000 0.878 232 L CB 0.680 42.674 42.059 -0.108 0.000 1.127 232 L HN 0.406 nan 8.230 nan 0.000 0.492 233 P HA 0.313 nan 4.420 nan 0.000 0.293 233 P C -2.507 174.884 177.300 0.151 0.000 1.300 233 P CA -1.265 61.966 63.100 0.218 0.000 0.792 233 P CB 0.914 32.852 31.700 0.397 0.000 0.925 234 P HA 0.195 nan 4.420 nan 0.000 0.280 234 P C -0.191 177.190 177.300 0.136 0.000 1.244 234 P CA -0.165 62.986 63.100 0.085 0.000 0.784 234 P CB 0.821 32.560 31.700 0.066 0.000 0.913 235 E N 1.079 121.352 120.200 0.122 0.000 2.478 235 E HA -0.044 4.311 4.350 0.009 0.000 0.262 235 E C 0.867 177.542 176.600 0.124 0.000 1.243 235 E CA 0.503 57.000 56.400 0.161 0.000 1.039 235 E CB -0.100 29.678 29.700 0.129 0.000 0.983 235 E HN 0.388 nan 8.360 nan 0.000 0.479 236 D N 0.667 121.139 120.400 0.120 0.000 2.363 236 D HA -0.064 4.582 4.640 0.009 0.000 0.226 236 D C -0.094 176.321 176.300 0.192 0.000 1.020 236 D CA 0.288 54.373 54.000 0.142 0.000 0.892 236 D CB -0.082 40.776 40.800 0.097 0.000 0.900 236 D HN 0.302 nan 8.370 nan 0.000 0.531 237 D N 0.099 120.626 120.400 0.210 0.000 2.429 237 D HA -0.125 4.520 4.640 0.009 0.000 0.237 237 D C 0.334 176.841 176.300 0.344 0.000 1.045 237 D CA 0.280 54.421 54.000 0.235 0.000 0.974 237 D CB -0.190 40.769 40.800 0.265 0.000 0.871 237 D HN 0.421 nan 8.370 nan 0.000 0.525 238 W N 1.381 122.766 121.300 0.143 0.000 2.436 238 W HA 0.338 5.003 4.660 0.009 0.000 0.347 238 W C -2.429 174.134 176.519 0.073 0.000 1.136 238 W CA -1.283 56.162 57.345 0.167 0.000 1.286 238 W CB 1.730 31.269 29.460 0.131 0.000 1.253 238 W HN -0.112 nan 8.180 nan 0.000 0.617 239 P HA 0.593 nan 4.420 nan 0.000 0.330 239 P C -1.473 175.543 177.300 -0.473 0.000 1.174 239 P CA -0.625 62.164 63.100 -0.519 0.000 0.879 239 P CB 2.509 33.897 31.700 -0.519 0.000 1.353 246 R N 0.700 121.235 120.500 0.058 0.000 2.924 246 R HA 0.509 4.854 4.340 0.009 0.000 0.272 246 R C 0.689 177.076 176.300 0.144 0.000 1.012 246 R CA 1.476 57.578 56.100 0.004 0.000 1.171 246 R CB -0.107 30.067 30.300 -0.210 0.000 1.086 246 R HN 0.594 nan 8.270 nan 0.000 0.489 247 G N -1.268 107.470 108.800 -0.103 0.000 2.428 247 G HA2 0.287 4.253 3.960 0.009 0.000 0.681 247 G HA3 0.287 4.253 3.960 0.009 0.000 0.681 247 G C -1.653 173.073 174.900 -0.291 0.000 1.340 247 G CA -0.470 44.543 45.100 -0.144 0.000 0.915 247 G HN 0.733 nan 8.290 nan 0.000 0.645 248 A N 0.011 122.764 122.820 -0.112 0.000 2.386 248 A HA 1.050 5.376 4.320 0.009 0.000 0.308 248 A C -0.911 176.856 177.584 0.304 0.000 1.128 248 A CA -0.582 51.402 52.037 -0.088 0.000 0.789 248 A CB 1.740 20.614 19.000 -0.210 0.000 1.325 248 A HN 1.660 nan 8.150 nan 0.000 0.437 249 F N -1.302 118.498 119.950 -0.250 0.000 3.413 249 F HA 0.557 5.089 4.527 0.009 0.000 0.328 249 F C -2.329 173.364 175.800 -0.180 0.000 1.209 249 F CA -1.513 56.361 58.000 -0.210 0.000 0.930 249 F CB 0.400 39.242 39.000 -0.264 0.000 1.559 249 F HN 0.247 nan 8.300 nan 0.000 0.523 250 P HA 0.207 nan 4.420 nan 0.000 0.269 250 P C -2.545 174.709 177.300 -0.076 0.000 1.263 250 P CA -0.852 62.191 63.100 -0.095 0.000 0.813 250 P CB -0.587 31.071 31.700 -0.071 0.000 0.868 251 P HA -0.048 nan 4.420 nan 0.000 0.254 251 P C -0.060 177.219 177.300 -0.036 0.000 1.186 251 P CA 0.689 63.746 63.100 -0.071 0.000 0.868 251 P CB 0.439 32.103 31.700 -0.059 0.000 0.856 252 R N 1.890 122.378 120.500 -0.019 0.000 2.797 252 R HA 0.818 5.163 4.340 0.009 0.000 0.251 252 R C 0.632 176.958 176.300 0.043 0.000 1.107 252 R CA -0.965 55.151 56.100 0.028 0.000 1.084 252 R CB 1.074 31.420 30.300 0.077 0.000 1.205 252 R HN 0.397 nan 8.270 nan 0.000 0.515 253 G N 0.549 109.381 108.800 0.054 0.000 2.537 253 G HA2 0.434 4.400 3.960 0.009 0.000 0.308 253 G HA3 0.434 4.400 3.960 0.009 0.000 0.308 253 G C -2.530 172.411 174.900 0.070 0.000 1.237 253 G CA -1.565 43.568 45.100 0.055 0.000 0.968 253 G HN 0.332 nan 8.290 nan 0.000 0.481 254 P HA 0.094 nan 4.420 nan 0.000 0.262 254 P C 0.160 177.490 177.300 0.051 0.000 1.455 254 P CA -0.127 63.015 63.100 0.070 0.000 1.217 254 P CB 0.034 31.773 31.700 0.065 0.000 1.625 255 R N 3.746 124.277 120.500 0.052 0.000 2.638 255 R HA 0.101 4.446 4.340 0.009 0.000 0.268 255 R C -1.671 174.639 176.300 0.017 0.000 1.006 255 R CA -1.046 55.072 56.100 0.030 0.000 1.088 255 R CB -0.709 29.609 30.300 0.031 0.000 0.950 255 R HN 0.366 nan 8.270 nan 0.000 0.419 256 P HA -0.073 nan 4.420 nan 0.000 0.272 256 P C -0.036 177.245 177.300 -0.031 0.000 1.248 256 P CA -0.268 62.824 63.100 -0.013 0.000 0.799 256 P CB 0.344 32.030 31.700 -0.022 0.000 0.997 257 V N -0.073 119.811 119.914 -0.050 0.000 3.976 257 V HA -0.145 3.981 4.120 0.009 0.000 0.288 257 V C 0.765 176.798 176.094 -0.101 0.000 1.047 257 V CA 0.342 62.588 62.300 -0.089 0.000 1.072 257 V CB -1.386 30.369 31.823 -0.114 0.000 1.191 257 V HN 0.820 nan 8.190 nan 0.000 0.464 258 Q N -0.167 119.547 119.800 -0.143 0.000 2.411 258 Q HA -0.223 4.123 4.340 0.009 0.000 0.305 258 Q C 0.657 176.593 176.000 -0.106 0.000 1.273 258 Q CA 1.045 56.761 55.803 -0.145 0.000 0.895 258 Q CB -2.393 26.256 28.738 -0.148 0.000 1.198 258 Q HN 0.950 nan 8.270 nan 0.000 0.470 259 S N -2.057 113.587 115.700 -0.094 0.000 2.629 259 S HA 0.385 4.860 4.470 0.009 0.000 0.236 259 S C 0.705 175.249 174.600 -0.094 0.000 1.010 259 S CA 0.201 58.354 58.200 -0.078 0.000 0.981 259 S CB 0.927 64.095 63.200 -0.054 0.000 0.919 259 S HN 0.320 nan 8.310 nan 0.000 0.514 260 V N 1.161 121.000 119.914 -0.125 0.000 3.451 260 V HA 0.386 4.511 4.120 0.009 0.000 0.288 260 V C 0.682 176.671 176.094 -0.175 0.000 1.502 260 V CA 0.499 62.707 62.300 -0.153 0.000 1.026 260 V CB 0.727 32.433 31.823 -0.195 0.000 0.840 260 V HN 0.572 nan 8.190 nan 0.000 0.437 261 V N -2.426 117.375 119.914 -0.188 0.000 3.184 261 V HA 0.752 4.878 4.120 0.009 0.000 0.308 261 V C -2.711 173.274 176.094 -0.183 0.000 1.243 261 V CA -2.427 59.736 62.300 -0.227 0.000 1.058 261 V CB 2.045 33.659 31.823 -0.348 0.000 1.183 261 V HN 0.066 nan 8.190 nan 0.000 0.471 262 P HA 0.092 nan 4.420 nan 0.000 0.278 262 P C 0.600 177.742 177.300 -0.262 0.000 1.270 262 P CA 0.188 63.129 63.100 -0.264 0.000 0.800 262 P CB 0.222 31.815 31.700 -0.178 0.000 1.142 263 E N -0.367 119.657 120.200 -0.293 0.000 2.409 263 E HA -0.093 4.263 4.350 0.009 0.000 0.198 263 E C 0.289 176.654 176.600 -0.391 0.000 1.024 263 E CA 0.245 56.485 56.400 -0.266 0.000 0.861 263 E CB -0.171 29.476 29.700 -0.089 0.000 0.788 263 E HN 0.340 nan 8.360 nan 0.000 0.521 264 M N 2.111 121.293 119.600 -0.696 0.000 2.235 264 M HA -0.096 4.389 4.480 0.009 0.000 0.336 264 M C 0.756 176.889 176.300 -0.278 0.000 1.146 264 M CA 0.867 55.772 55.300 -0.658 0.000 1.018 264 M CB 0.406 32.514 32.600 -0.820 0.000 1.694 264 M HN 0.111 nan 8.290 nan 0.000 0.451 265 E N 3.015 123.142 120.200 -0.121 0.000 2.803 265 E HA 0.189 4.544 4.350 0.009 0.000 0.250 265 E C 0.065 176.661 176.600 -0.007 0.000 1.102 265 E CA -0.756 55.640 56.400 -0.008 0.000 1.017 265 E CB 0.571 30.340 29.700 0.115 0.000 1.346 265 E HN 0.596 nan 8.360 nan 0.000 0.532 266 E N 0.800 121.023 120.200 0.039 0.000 2.002 266 E HA -0.214 4.142 4.350 0.009 0.000 0.213 266 E C 2.110 178.738 176.600 0.048 0.000 1.024 266 E CA 2.003 58.424 56.400 0.036 0.000 0.876 266 E CB -0.951 28.779 29.700 0.050 0.000 0.799 266 E HN 0.507 nan 8.360 nan 0.000 0.497 267 S N 0.763 116.527 115.700 0.107 0.000 2.368 267 S HA -0.093 4.383 4.470 0.009 0.000 0.225 267 S C 2.113 176.761 174.600 0.079 0.000 1.030 267 S CA 1.090 59.376 58.200 0.144 0.000 0.999 267 S CB -0.823 62.434 63.200 0.094 0.000 0.844 267 S HN 0.564 nan 8.310 nan 0.000 0.459 268 G N 1.422 110.112 108.800 -0.183 0.000 2.507 268 G HA2 -0.187 3.779 3.960 0.009 0.000 0.221 268 G HA3 -0.187 3.779 3.960 0.009 0.000 0.221 268 G C 1.427 176.139 174.900 -0.313 0.000 1.119 268 G CA 1.134 45.722 45.100 -0.852 0.000 0.751 268 G HN 0.617 nan 8.290 nan 0.000 0.574 269 A N -0.140 122.567 122.820 -0.189 0.000 1.935 269 A HA 0.111 4.436 4.320 0.009 0.000 0.214 269 A C 2.296 179.852 177.584 -0.046 0.000 1.178 269 A CA 1.462 53.408 52.037 -0.151 0.000 0.640 269 A CB -0.180 18.739 19.000 -0.136 0.000 0.825 269 A HN 0.435 nan 8.150 nan 0.000 0.447 270 Q N -1.006 118.810 119.800 0.025 0.000 2.172 270 Q HA -0.061 4.285 4.340 0.009 0.000 0.200 270 Q C 1.957 177.982 176.000 0.041 0.000 0.964 270 Q CA 1.169 57.007 55.803 0.059 0.000 0.855 270 Q CB -0.194 28.614 28.738 0.117 0.000 0.918 270 Q HN 0.568 nan 8.270 nan 0.000 0.444 271 L N 0.412 121.699 121.223 0.106 0.000 2.068 271 L HA -0.086 4.259 4.340 0.009 0.000 0.204 271 L C 1.945 178.875 176.870 0.100 0.000 1.076 271 L CA 1.222 56.084 54.840 0.036 0.000 0.753 271 L CB -0.565 41.649 42.059 0.258 0.000 0.910 271 L HN 0.183 nan 8.230 nan 0.000 0.439 272 L N -0.737 120.604 121.223 0.195 0.000 2.187 272 L HA -0.200 4.146 4.340 0.009 0.000 0.213 272 L C 2.199 179.086 176.870 0.027 0.000 1.100 272 L CA 1.699 56.637 54.840 0.163 0.000 0.765 272 L CB -0.608 41.433 42.059 -0.030 0.000 0.904 272 L HN 0.320 nan 8.230 nan 0.000 0.437 273 L N -1.153 120.079 121.223 0.013 0.000 2.023 273 L HA -0.183 4.162 4.340 0.009 0.000 0.205 273 L C 2.453 179.348 176.870 0.041 0.000 1.073 273 L CA 1.330 56.181 54.840 0.020 0.000 0.745 273 L CB -0.443 41.630 42.059 0.023 0.000 0.900 273 L HN 0.270 nan 8.230 nan 0.000 0.435 274 E N -0.141 120.069 120.200 0.017 0.000 2.130 274 E HA -0.278 4.077 4.350 0.009 0.000 0.196 274 E C 2.204 178.834 176.600 0.050 0.000 0.998 274 E CA 1.570 57.980 56.400 0.016 0.000 0.806 274 E CB -0.119 29.545 29.700 -0.061 0.000 0.738 274 E HN 0.491 nan 8.360 nan 0.000 0.459 275 M N -0.069 119.554 119.600 0.038 0.000 2.254 275 M HA -0.043 4.442 4.480 0.009 0.000 0.265 275 M C 1.022 177.339 176.300 0.029 0.000 1.066 275 M CA 0.870 56.197 55.300 0.044 0.000 1.123 275 M CB 0.212 32.832 32.600 0.034 0.000 1.388 275 M HN 0.024 nan 8.290 nan 0.000 0.425 276 L N 0.961 122.156 121.223 -0.047 0.000 3.029 276 L HA 0.224 4.569 4.340 0.009 0.000 0.231 276 L C -0.282 176.825 176.870 0.395 0.000 1.327 276 L CA -0.309 54.427 54.840 -0.172 0.000 1.166 276 L CB -0.609 41.171 42.059 -0.465 0.000 1.532 276 L HN 0.018 nan 8.230 nan 0.000 0.473 277 T N -0.307 114.515 114.554 0.447 0.000 2.856 277 T HA 0.079 4.435 4.350 0.009 0.000 0.292 277 T C 0.762 175.729 174.700 0.445 0.000 0.980 277 T CA -0.294 62.037 62.100 0.385 0.000 1.091 277 T CB 1.576 70.574 68.868 0.215 0.000 0.936 277 T HN 0.164 nan 8.240 nan 0.000 0.503 278 F N 2.794 122.832 119.950 0.147 0.000 2.186 278 F HA 0.039 4.572 4.527 0.009 0.000 0.299 278 F C 1.277 177.030 175.800 -0.079 0.000 1.090 278 F CA 0.615 58.578 58.000 -0.063 0.000 1.307 278 F CB -0.138 38.857 39.000 -0.008 0.000 1.019 278 F HN 0.413 nan 8.300 nan 0.000 0.489 279 N N 1.834 120.506 118.700 -0.047 0.000 2.402 279 N HA 0.081 4.827 4.740 0.009 0.000 0.259 279 N C -2.039 173.373 175.510 -0.162 0.000 1.167 279 N CA -1.927 51.031 53.050 -0.154 0.000 0.949 279 N CB 0.915 39.416 38.487 0.022 0.000 1.212 279 N HN -0.020 nan 8.380 nan 0.000 0.493 280 P HA -0.153 nan 4.420 nan 0.000 0.218 280 P C 0.234 177.343 177.300 -0.318 0.000 1.146 280 P CA 1.558 64.442 63.100 -0.360 0.000 0.820 280 P CB 0.212 31.588 31.700 -0.541 0.000 0.778 281 H N -0.929 118.102 119.070 -0.065 0.000 2.329 281 H HA 0.108 4.669 4.556 0.009 0.000 0.306 281 H C 1.753 177.075 175.328 -0.010 0.000 1.062 281 H CA 0.934 56.959 56.048 -0.038 0.000 1.364 281 H CB -0.338 29.399 29.762 -0.041 0.000 1.409 281 H HN 0.037 nan 8.280 nan 0.000 0.519 282 K N 1.086 121.558 120.400 0.120 0.000 2.442 282 K HA -0.039 4.286 4.320 0.009 0.000 0.198 282 K C 0.912 177.553 176.600 0.069 0.000 1.042 282 K CA 0.024 56.363 56.287 0.086 0.000 0.958 282 K CB 0.198 32.751 32.500 0.088 0.000 0.766 282 K HN 0.146 nan 8.250 nan 0.000 0.474 283 R N 1.692 122.227 120.500 0.057 0.000 2.734 283 R HA 0.100 4.446 4.340 0.009 0.000 0.266 283 R C -0.083 176.246 176.300 0.049 0.000 1.044 283 R CA -0.077 56.064 56.100 0.069 0.000 1.128 283 R CB 0.350 30.695 30.300 0.075 0.000 1.010 283 R HN 0.055 nan 8.270 nan 0.000 0.461 284 I N 2.469 123.066 120.570 0.045 0.000 2.581 284 I HA 0.052 4.228 4.170 0.009 0.000 0.288 284 I C 0.044 176.181 176.117 0.032 0.000 1.047 284 I CA 0.031 61.344 61.300 0.022 0.000 1.374 284 I CB 1.173 39.165 38.000 -0.013 0.000 1.423 284 I HN 0.847 nan 8.210 nan 0.000 0.549 285 S N 5.500 121.224 115.700 0.040 0.000 2.610 285 S HA 0.404 4.880 4.470 0.009 0.000 0.273 285 S C 1.007 175.647 174.600 0.067 0.000 1.274 285 S CA -0.173 58.069 58.200 0.070 0.000 1.023 285 S CB 1.750 65.013 63.200 0.106 0.000 0.962 285 S HN 0.804 nan 8.310 nan 0.000 0.523 286 A N 1.660 124.532 122.820 0.087 0.000 1.986 286 A HA -0.028 4.298 4.320 0.009 0.000 0.220 286 A C 1.687 179.325 177.584 0.089 0.000 1.171 286 A CA 1.530 53.584 52.037 0.030 0.000 0.640 286 A CB -0.984 18.008 19.000 -0.013 0.000 0.811 286 A HN 0.923 nan 8.150 nan 0.000 0.451 287 F N 0.187 120.130 119.950 -0.011 0.000 2.118 287 F HA 0.026 4.558 4.527 0.009 0.000 0.293 287 F C 2.323 178.127 175.800 0.006 0.000 1.102 287 F CA 1.379 59.377 58.000 -0.003 0.000 1.247 287 F CB -0.312 38.691 39.000 0.005 0.000 1.017 287 F HN 0.096 nan 8.300 nan 0.000 0.475 288 R N -0.096 120.376 120.500 -0.047 0.000 2.148 288 R HA -0.027 4.319 4.340 0.009 0.000 0.227 288 R C 2.319 178.559 176.300 -0.099 0.000 1.103 288 R CA 0.944 56.969 56.100 -0.125 0.000 0.983 288 R CB -0.586 29.704 30.300 -0.015 0.000 0.874 288 R HN 0.353 nan 8.270 nan 0.000 0.451 289 A N 1.131 123.915 122.820 -0.061 0.000 1.872 289 A HA -0.071 4.255 4.320 0.009 0.000 0.214 289 A C 1.918 179.476 177.584 -0.044 0.000 1.187 289 A CA 0.708 52.718 52.037 -0.045 0.000 0.614 289 A CB -0.468 18.501 19.000 -0.053 0.000 0.826 289 A HN 0.263 nan 8.150 nan 0.000 0.442 290 L N -0.808 120.365 121.223 -0.084 0.000 2.784 290 L HA -0.078 4.268 4.340 0.009 0.000 0.247 290 L C 0.605 177.405 176.870 -0.116 0.000 1.162 290 L CA 0.826 55.617 54.840 -0.082 0.000 0.881 290 L CB -0.229 41.803 42.059 -0.044 0.000 1.032 290 L HN 0.538 nan 8.230 nan 0.000 0.446 291 Q N -1.757 117.970 119.800 -0.121 0.000 2.052 291 Q HA 0.111 4.457 4.340 0.009 0.000 0.250 291 Q C -0.254 175.743 176.000 -0.005 0.000 0.851 291 Q CA -0.143 55.595 55.803 -0.109 0.000 1.029 291 Q CB 0.591 29.189 28.738 -0.234 0.000 1.274 291 Q HN 0.417 nan 8.270 nan 0.000 0.411 292 H N -0.681 118.356 119.070 -0.055 0.000 2.603 292 H HA 0.179 4.741 4.556 0.009 0.000 0.370 292 H C 0.752 176.100 175.328 0.033 0.000 1.225 292 H CA 0.241 56.289 56.048 -0.000 0.000 1.410 292 H CB 1.287 31.070 29.762 0.035 0.000 1.495 292 H HN 0.129 nan 8.280 nan 0.000 0.602 293 S N 2.028 117.408 115.700 -0.533 0.000 2.407 293 S HA -0.268 4.207 4.470 0.009 0.000 0.235 293 S C 1.522 175.954 174.600 -0.279 0.000 1.036 293 S CA 1.477 59.442 58.200 -0.392 0.000 1.013 293 S CB -0.414 62.553 63.200 -0.389 0.000 0.820 293 S HN 0.694 nan 8.310 nan 0.000 0.476 294 Y N 1.522 121.529 120.300 -0.488 0.000 2.546 294 Y HA 0.393 4.949 4.550 0.009 0.000 0.287 294 Y C 0.361 176.227 175.900 -0.057 0.000 1.158 294 Y CA 0.038 58.043 58.100 -0.159 0.000 1.307 294 Y CB 0.040 38.503 38.460 0.005 0.000 1.036 294 Y HN 0.110 nan 8.280 nan 0.000 0.532 295 L N 0.000 121.169 121.223 -0.090 0.000 2.949 295 L HA 0.000 4.345 4.340 0.009 0.000 0.249 295 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 295 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502