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 2ie2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.638 174.600 0.063 0.000 1.055 2 S CA 0.000 58.238 58.200 0.063 0.000 1.107 2 S CB 0.000 63.226 63.200 0.043 0.000 0.593 3 V N 2.864 122.820 119.914 0.069 0.000 2.407 3 V HA 0.175 4.045 4.120 -0.416 0.000 0.245 3 V C 0.692 176.798 176.094 0.019 0.000 1.041 3 V CA 0.700 63.030 62.300 0.050 0.000 1.040 3 V CB -0.335 31.538 31.823 0.084 0.000 0.671 3 V HN 0.607 nan 8.190 nan 0.000 0.455 4 I N 2.134 122.741 120.570 0.062 0.000 2.352 4 I HA 0.307 4.228 4.170 -0.416 0.000 0.290 4 I C 0.172 176.397 176.117 0.181 0.000 1.036 4 I CA -0.192 61.124 61.300 0.026 0.000 1.336 4 I CB 0.533 38.498 38.000 -0.058 0.000 1.407 4 I HN 0.204 nan 8.210 nan 0.000 0.497 5 K N 7.899 128.369 120.400 0.117 0.000 2.098 5 K HA 0.399 4.470 4.320 -0.416 0.000 0.258 5 K C -1.722 175.062 176.600 0.307 0.000 0.973 5 K CA -1.744 54.661 56.287 0.197 0.000 0.898 5 K CB 1.140 33.691 32.500 0.085 0.000 1.057 5 K HN 0.121 nan 8.250 nan 0.000 0.447 6 P HA -0.097 nan 4.420 nan 0.000 0.218 6 P C -0.534 176.917 177.300 0.251 0.000 1.148 6 P CA 1.380 64.705 63.100 0.375 0.000 0.822 6 P CB 0.374 32.206 31.700 0.220 0.000 0.784 7 D N -0.292 120.214 120.400 0.176 0.000 2.481 7 D HA 0.367 4.757 4.640 -0.416 0.000 0.246 7 D C 0.006 176.382 176.300 0.125 0.000 1.109 7 D CA -0.039 54.047 54.000 0.144 0.000 0.845 7 D CB 1.586 42.446 40.800 0.099 0.000 1.160 7 D HN 0.006 nan 8.370 nan 0.000 0.534 8 M N 1.050 120.755 119.600 0.175 0.000 2.619 8 M HA 0.381 4.611 4.480 -0.416 0.000 0.297 8 M C -0.293 176.113 176.300 0.177 0.000 1.229 8 M CA -0.808 54.583 55.300 0.153 0.000 0.860 8 M CB 3.141 35.855 32.600 0.189 0.000 1.741 8 M HN -0.126 nan 8.290 nan 0.000 0.462 9 K N 1.109 121.571 120.400 0.104 0.000 2.139 9 K HA 0.822 4.892 4.320 -0.416 0.000 0.243 9 K C -1.244 175.440 176.600 0.141 0.000 0.983 9 K CA -0.596 55.739 56.287 0.080 0.000 0.890 9 K CB 1.888 34.396 32.500 0.013 0.000 1.090 9 K HN 0.499 nan 8.250 nan 0.000 0.445 10 I N 1.443 122.040 120.570 0.045 0.000 2.533 10 I HA 0.328 4.249 4.170 -0.416 0.000 0.290 10 I C -0.939 175.098 176.117 -0.133 0.000 1.056 10 I CA -0.722 60.548 61.300 -0.050 0.000 1.057 10 I CB 2.003 39.944 38.000 -0.099 0.000 1.240 10 I HN 0.311 nan 8.210 nan 0.000 0.423 11 K N 6.790 127.071 120.400 -0.198 0.000 2.471 11 K HA 0.738 4.809 4.320 -0.416 0.000 0.252 11 K C -1.574 174.925 176.600 -0.169 0.000 0.938 11 K CA -0.722 55.484 56.287 -0.135 0.000 0.796 11 K CB 2.724 35.190 32.500 -0.057 0.000 1.161 11 K HN 0.449 nan 8.250 nan 0.000 0.425 12 L N -0.609 120.571 121.223 -0.071 0.000 2.393 12 L HA 0.697 4.787 4.340 -0.416 0.000 0.260 12 L C -1.020 175.919 176.870 0.115 0.000 1.002 12 L CA -0.834 54.045 54.840 0.066 0.000 0.818 12 L CB 2.060 44.247 42.059 0.212 0.000 1.369 12 L HN 0.574 nan 8.230 nan 0.000 0.412 13 R N 2.927 123.519 120.500 0.155 0.000 2.532 13 R HA 0.690 4.780 4.340 -0.416 0.000 0.297 13 R C -1.569 174.829 176.300 0.164 0.000 0.984 13 R CA -0.684 55.500 56.100 0.140 0.000 0.884 13 R CB 1.700 32.049 30.300 0.082 0.000 1.182 13 R HN 1.008 nan 8.270 nan 0.000 0.442 14 M N 4.001 123.724 119.600 0.206 0.000 2.205 14 M HA 0.365 4.596 4.480 -0.416 0.000 0.344 14 M C -1.233 175.067 176.300 0.001 0.000 1.085 14 M CA -0.178 55.211 55.300 0.147 0.000 1.001 14 M CB 1.439 34.210 32.600 0.284 0.000 1.626 14 M HN 0.625 nan 8.290 nan 0.000 0.442 15 E N 3.135 123.283 120.200 -0.086 0.000 2.183 15 E HA 0.786 4.886 4.350 -0.416 0.000 0.271 15 E C -0.467 175.943 176.600 -0.317 0.000 0.919 15 E CA -0.715 55.565 56.400 -0.200 0.000 0.781 15 E CB 2.330 31.966 29.700 -0.105 0.000 1.140 15 E HN 0.949 nan 8.360 nan 0.000 0.402 16 G N 0.671 109.110 108.800 -0.602 0.000 2.561 16 G HA2 0.705 4.415 3.960 -0.416 0.000 0.310 16 G HA3 0.705 4.415 3.960 -0.416 0.000 0.310 16 G C -1.800 172.891 174.900 -0.348 0.000 1.292 16 G CA -0.166 44.633 45.100 -0.503 0.000 0.811 16 G HN 0.595 nan 8.290 nan 0.000 0.482 17 A N -1.341 121.564 122.820 0.142 0.000 2.589 17 A HA 0.766 4.837 4.320 -0.416 0.000 0.296 17 A C -1.643 176.201 177.584 0.434 0.000 1.062 17 A CA -0.463 51.797 52.037 0.371 0.000 0.686 17 A CB 1.888 20.990 19.000 0.170 0.000 1.282 17 A HN 1.594 nan 8.150 nan 0.000 0.404 18 V N 2.386 122.502 119.914 0.337 0.000 2.483 18 V HA 0.404 4.274 4.120 -0.416 0.000 0.297 18 V C -0.097 176.122 176.094 0.208 0.000 1.027 18 V CA -0.581 61.798 62.300 0.131 0.000 0.855 18 V CB 1.370 32.935 31.823 -0.429 0.000 0.995 18 V HN 1.012 nan 8.190 nan 0.000 0.424 19 N N 3.821 122.632 118.700 0.185 0.000 2.721 19 N HA -0.210 4.281 4.740 -0.416 0.000 0.249 19 N C 1.143 176.706 175.510 0.088 0.000 1.072 19 N CA 1.842 54.991 53.050 0.165 0.000 0.710 19 N CB -1.115 37.515 38.487 0.238 0.000 0.993 19 N HN 1.561 nan 8.380 nan 0.000 0.547 20 G N -1.834 106.988 108.800 0.037 0.000 2.179 20 G HA2 -0.324 3.387 3.960 -0.416 0.000 0.260 20 G HA3 -0.324 3.387 3.960 -0.416 0.000 0.260 20 G C -0.304 174.500 174.900 -0.160 0.000 0.977 20 G CA 0.459 45.508 45.100 -0.084 0.000 0.641 20 G HN 0.678 nan 8.290 nan 0.000 0.533 21 H N 1.625 120.787 119.070 0.152 0.000 2.556 21 H HA 0.350 4.656 4.556 -0.416 0.000 0.310 21 H C -2.192 173.300 175.328 0.273 0.000 1.057 21 H CA -1.223 54.935 56.048 0.185 0.000 1.264 21 H CB 1.732 31.606 29.762 0.187 0.000 1.404 21 H HN 0.253 nan 8.280 nan 0.000 0.462 22 P HA 0.142 nan 4.420 nan 0.000 0.274 22 P C -0.573 176.971 177.300 0.406 0.000 1.231 22 P CA -0.091 63.169 63.100 0.268 0.000 0.790 22 P CB 0.846 32.627 31.700 0.135 0.000 0.951 23 F N -1.573 118.477 119.950 0.167 0.000 2.741 23 F HA 0.827 5.104 4.527 -0.417 0.000 0.313 23 F C -2.070 173.814 175.800 0.140 0.000 1.153 23 F CA -1.373 56.726 58.000 0.165 0.000 0.931 23 F CB 0.944 40.081 39.000 0.229 0.000 1.335 23 F HN 0.517 nan 8.300 nan 0.000 0.460 24 A N 1.873 124.809 122.820 0.193 0.000 2.520 24 A HA 0.849 4.919 4.320 -0.416 0.000 0.298 24 A C -1.799 175.934 177.584 0.248 0.000 1.051 24 A CA -0.690 51.398 52.037 0.086 0.000 0.690 24 A CB 1.442 20.473 19.000 0.050 0.000 1.281 24 A HN 0.845 nan 8.150 nan 0.000 0.402 25 I N 1.087 121.807 120.570 0.250 0.000 2.619 25 I HA 0.416 4.337 4.170 -0.416 0.000 0.292 25 I C -0.453 175.777 176.117 0.188 0.000 1.100 25 I CA -0.258 61.205 61.300 0.271 0.000 1.043 25 I CB 2.511 40.770 38.000 0.431 0.000 1.239 25 I HN 0.743 nan 8.210 nan 0.000 0.420 26 E N 3.023 123.287 120.200 0.106 0.000 2.227 26 E HA 0.757 4.857 4.350 -0.416 0.000 0.268 26 E C -0.591 176.006 176.600 -0.005 0.000 0.907 26 E CA -0.845 55.592 56.400 0.062 0.000 0.786 26 E CB 2.802 32.532 29.700 0.050 0.000 1.191 26 E HN 0.761 nan 8.360 nan 0.000 0.411 27 G N 0.225 109.012 108.800 -0.022 0.000 2.696 27 G HA2 0.562 4.273 3.960 -0.416 0.000 0.295 27 G HA3 0.562 4.273 3.960 -0.416 0.000 0.295 27 G C -1.121 173.744 174.900 -0.058 0.000 1.398 27 G CA -0.643 44.413 45.100 -0.072 0.000 0.920 27 G HN 0.363 nan 8.290 nan 0.000 0.492 28 V N -0.962 118.914 119.914 -0.063 0.000 2.735 28 V HA 1.058 4.929 4.120 -0.416 0.000 0.310 28 V C 0.234 176.286 176.094 -0.071 0.000 1.061 28 V CA -0.068 62.195 62.300 -0.061 0.000 0.913 28 V CB 1.355 33.153 31.823 -0.042 0.000 1.005 28 V HN 1.661 nan 8.190 nan 0.000 0.428 29 G N 2.410 111.165 108.800 -0.075 0.000 2.645 29 G HA2 0.738 4.449 3.960 -0.416 0.000 0.292 29 G HA3 0.738 4.449 3.960 -0.416 0.000 0.292 29 G C -1.939 172.914 174.900 -0.077 0.000 1.415 29 G CA -0.952 44.093 45.100 -0.091 0.000 0.785 29 G HN 0.892 nan 8.290 nan 0.000 0.483 30 L N -0.427 120.730 121.223 -0.110 0.000 2.388 30 L HA 0.839 4.930 4.340 -0.416 0.000 0.264 30 L C 0.279 177.047 176.870 -0.170 0.000 0.998 30 L CA -0.791 54.005 54.840 -0.075 0.000 0.817 30 L CB 2.618 44.652 42.059 -0.041 0.000 1.338 30 L HN 0.898 nan 8.230 nan 0.000 0.414 31 G N 0.009 108.753 108.800 -0.093 0.000 2.659 31 G HA2 0.656 4.366 3.960 -0.416 0.000 0.296 31 G HA3 0.656 4.366 3.960 -0.416 0.000 0.296 31 G C -1.478 173.560 174.900 0.229 0.000 1.369 31 G CA -0.437 44.541 45.100 -0.202 0.000 0.937 31 G HN 0.515 nan 8.290 nan 0.000 0.485 32 K N 1.887 122.433 120.400 0.243 0.000 2.419 32 K HA 0.692 4.763 4.320 -0.416 0.000 0.244 32 K C -2.071 174.732 176.600 0.338 0.000 1.045 32 K CA -1.518 54.940 56.287 0.285 0.000 1.004 32 K CB 1.271 33.896 32.500 0.208 0.000 1.376 32 K HN 0.304 nan 8.250 nan 0.000 0.460 33 P HA -0.101 nan 4.420 nan 0.000 0.216 33 P C 0.700 177.904 177.300 -0.160 0.000 1.150 33 P CA 1.006 64.052 63.100 -0.091 0.000 0.837 33 P CB -0.033 31.381 31.700 -0.478 0.000 0.786 34 F N -0.696 119.337 119.950 0.138 0.000 2.615 34 F HA -0.003 4.273 4.527 -0.419 0.000 0.297 34 F C 1.984 177.858 175.800 0.122 0.000 1.124 34 F CA 0.647 58.716 58.000 0.115 0.000 1.451 34 F CB -0.357 38.698 39.000 0.092 0.000 1.103 34 F HN -0.122 nan 8.300 nan 0.000 0.569 35 E N -0.232 120.137 120.200 0.283 0.000 2.472 35 E HA 0.164 4.264 4.350 -0.416 0.000 0.196 35 E C 1.783 178.507 176.600 0.207 0.000 1.033 35 E CA 0.644 57.185 56.400 0.235 0.000 0.886 35 E CB -0.107 29.726 29.700 0.222 0.000 0.944 35 E HN 0.262 nan 8.360 nan 0.000 0.492 36 G N 2.194 111.098 108.800 0.173 0.000 2.221 36 G HA2 -0.309 3.402 3.960 -0.416 0.000 0.265 36 G HA3 -0.309 3.402 3.960 -0.416 0.000 0.265 36 G C 0.163 175.143 174.900 0.135 0.000 1.041 36 G CA 0.912 46.069 45.100 0.095 0.000 0.807 36 G HN 0.181 nan 8.290 nan 0.000 0.502 37 K N 0.248 120.775 120.400 0.212 0.000 2.316 37 K HA 0.730 4.801 4.320 -0.416 0.000 0.251 37 K C -0.083 176.519 176.600 0.004 0.000 0.934 37 K CA -0.602 55.791 56.287 0.177 0.000 0.802 37 K CB 1.132 33.760 32.500 0.214 0.000 1.171 37 K HN 0.648 nan 8.250 nan 0.000 0.426 38 Q N 0.743 120.479 119.800 -0.106 0.000 2.418 38 Q HA 0.704 4.795 4.340 -0.416 0.000 0.282 38 Q C -1.492 174.334 176.000 -0.290 0.000 1.044 38 Q CA -1.064 54.536 55.803 -0.339 0.000 0.813 38 Q CB 1.923 30.240 28.738 -0.701 0.000 1.428 38 Q HN 0.591 nan 8.270 nan 0.000 0.402 39 S N 1.286 116.768 115.700 -0.363 0.000 2.556 39 S HA 0.875 5.095 4.470 -0.416 0.000 0.271 39 S C -0.581 173.847 174.600 -0.287 0.000 1.135 39 S CA -0.852 57.050 58.200 -0.498 0.000 0.858 39 S CB 1.601 64.268 63.200 -0.887 0.000 1.114 39 S HN 0.906 nan 8.310 nan 0.000 0.468 40 M N 0.297 119.773 119.600 -0.206 0.000 2.578 40 M HA 0.657 4.888 4.480 -0.416 0.000 0.276 40 M C -2.352 173.903 176.300 -0.075 0.000 1.245 40 M CA -0.663 54.567 55.300 -0.117 0.000 0.871 40 M CB 2.096 34.645 32.600 -0.083 0.000 1.722 40 M HN 0.418 nan 8.290 nan 0.000 0.473 41 D N 2.877 123.236 120.400 -0.069 0.000 2.308 41 D HA 0.668 5.059 4.640 -0.416 0.000 0.242 41 D C -1.253 175.001 176.300 -0.076 0.000 1.059 41 D CA -0.172 53.796 54.000 -0.054 0.000 0.830 41 D CB 2.524 43.300 40.800 -0.040 0.000 1.161 41 D HN 0.535 nan 8.370 nan 0.000 0.494 42 L N 1.517 122.690 121.223 -0.083 0.000 2.346 42 L HA 0.591 4.682 4.340 -0.416 0.000 0.276 42 L C 0.438 177.292 176.870 -0.027 0.000 1.006 42 L CA -0.696 54.078 54.840 -0.109 0.000 0.817 42 L CB 1.506 43.438 42.059 -0.212 0.000 1.272 42 L HN 0.283 nan 8.230 nan 0.000 0.421 43 K N 2.368 122.770 120.400 0.004 0.000 2.463 43 K HA 0.669 4.740 4.320 -0.416 0.000 0.255 43 K C -0.854 175.806 176.600 0.099 0.000 0.942 43 K CA -0.579 55.733 56.287 0.042 0.000 0.814 43 K CB 1.673 34.187 32.500 0.024 0.000 1.122 43 K HN 0.337 nan 8.250 nan 0.000 0.425 44 V N 4.603 124.597 119.914 0.133 0.000 2.446 44 V HA 0.113 3.984 4.120 -0.416 0.000 0.276 44 V C 0.883 177.055 176.094 0.129 0.000 1.030 44 V CA -0.213 62.192 62.300 0.175 0.000 1.033 44 V CB 0.973 32.905 31.823 0.181 0.000 0.993 44 V HN 0.928 nan 8.190 nan 0.000 0.477 45 K N 2.997 123.482 120.400 0.141 0.000 2.313 45 K HA 0.280 4.350 4.320 -0.416 0.000 0.197 45 K C 0.392 177.057 176.600 0.108 0.000 1.061 45 K CA 0.506 56.855 56.287 0.104 0.000 0.980 45 K CB 0.773 33.327 32.500 0.089 0.000 0.888 45 K HN 0.708 nan 8.250 nan 0.000 0.502 46 E N -1.145 119.144 120.200 0.148 0.000 2.340 46 E HA 0.418 4.518 4.350 -0.416 0.000 0.273 46 E C -0.182 176.550 176.600 0.220 0.000 0.891 46 E CA -0.243 56.248 56.400 0.152 0.000 0.757 46 E CB 2.079 31.855 29.700 0.127 0.000 1.231 46 E HN 0.187 nan 8.360 nan 0.000 0.439 47 G N 1.455 110.366 108.800 0.186 0.000 2.179 47 G HA2 -0.250 3.461 3.960 -0.416 0.000 0.260 47 G HA3 -0.250 3.461 3.960 -0.416 0.000 0.260 47 G C 0.502 175.465 174.900 0.105 0.000 0.977 47 G CA -0.128 45.094 45.100 0.204 0.000 0.641 47 G HN 0.749 nan 8.290 nan 0.000 0.533 48 G N 0.611 109.459 108.800 0.081 0.000 2.503 48 G HA2 0.618 4.329 3.960 -0.416 0.000 0.257 48 G HA3 0.618 4.329 3.960 -0.416 0.000 0.257 48 G C -1.100 173.804 174.900 0.006 0.000 1.214 48 G CA -0.190 44.925 45.100 0.025 0.000 0.839 48 G HN 0.371 nan 8.290 nan 0.000 0.559 49 P HA 0.225 nan 4.420 nan 0.000 0.276 49 P C -0.040 177.180 177.300 -0.133 0.000 1.235 49 P CA -0.426 62.644 63.100 -0.051 0.000 0.772 49 P CB 1.105 32.782 31.700 -0.039 0.000 0.871 50 L N 5.586 126.667 121.223 -0.237 0.000 2.513 50 L HA 0.049 4.140 4.340 -0.416 0.000 0.272 50 L C -1.016 175.535 176.870 -0.533 0.000 1.187 50 L CA -1.103 53.402 54.840 -0.558 0.000 0.895 50 L CB 0.038 41.486 42.059 -1.018 0.000 1.147 50 L HN 0.327 nan 8.230 nan 0.000 0.483 51 P HA 0.031 nan 4.420 nan 0.000 0.255 51 P C -0.616 176.598 177.300 -0.143 0.000 1.301 51 P CA 0.295 63.272 63.100 -0.206 0.000 0.817 51 P CB -0.184 31.453 31.700 -0.105 0.000 1.259 52 F N -2.247 117.569 119.950 -0.224 0.000 2.629 52 F HA 0.808 5.085 4.527 -0.417 0.000 0.316 52 F C -0.421 175.186 175.800 -0.321 0.000 1.081 52 F CA -2.485 55.340 58.000 -0.293 0.000 0.954 52 F CB 0.431 39.228 39.000 -0.339 0.000 1.337 52 F HN -0.218 nan 8.300 nan 0.000 0.474 53 A N 1.597 124.343 122.820 -0.124 0.000 2.545 53 A HA 0.065 4.135 4.320 -0.416 0.000 0.253 53 A C 0.457 177.962 177.584 -0.132 0.000 1.074 53 A CA -0.089 51.817 52.037 -0.217 0.000 0.760 53 A CB -0.820 18.040 19.000 -0.234 0.000 1.005 53 A HN 0.997 nan 8.150 nan 0.000 0.506 54 Y N 1.851 121.885 120.300 -0.444 0.000 2.256 54 Y HA -0.240 4.059 4.550 -0.417 0.000 0.288 54 Y C 1.684 177.556 175.900 -0.047 0.000 1.155 54 Y CA 2.475 60.390 58.100 -0.308 0.000 1.203 54 Y CB 0.159 38.296 38.460 -0.537 0.000 0.980 54 Y HN 0.802 nan 8.280 nan 0.000 0.530 55 D N 0.446 120.881 120.400 0.059 0.000 2.190 55 D HA -0.229 4.162 4.640 -0.416 0.000 0.200 55 D C 2.126 178.678 176.300 0.419 0.000 0.992 55 D CA 1.833 55.933 54.000 0.166 0.000 0.854 55 D CB -0.548 40.128 40.800 -0.206 0.000 0.936 55 D HN 0.691 nan 8.370 nan 0.000 0.462 56 I N -2.037 118.692 120.570 0.264 0.000 2.700 56 I HA -0.160 3.760 4.170 -0.416 0.000 0.261 56 I C 1.802 178.130 176.117 0.352 0.000 1.219 56 I CA 1.026 62.610 61.300 0.473 0.000 1.463 56 I CB -0.256 37.899 38.000 0.258 0.000 1.092 56 I HN -0.085 nan 8.210 nan 0.000 0.452 57 L N 0.988 122.227 121.223 0.027 0.000 2.463 57 L HA 0.031 4.121 4.340 -0.416 0.000 0.219 57 L C 2.771 179.554 176.870 -0.145 0.000 1.088 57 L CA 1.002 55.648 54.840 -0.325 0.000 0.849 57 L CB -0.636 41.075 42.059 -0.579 0.000 1.012 57 L HN 0.377 nan 8.230 nan 0.000 0.468 58 T N -3.330 111.381 114.554 0.261 0.000 2.788 58 T HA -0.187 3.914 4.350 -0.416 0.000 0.268 58 T C 1.844 176.731 174.700 0.311 0.000 1.044 58 T CA 1.694 64.068 62.100 0.457 0.000 1.139 58 T CB -0.827 68.386 68.868 0.574 0.000 0.867 58 T HN 0.404 nan 8.240 nan 0.000 0.454 59 T N -0.390 114.277 114.554 0.187 0.000 3.118 59 T HA 0.137 4.238 4.350 -0.416 0.000 0.260 59 T C 1.793 176.539 174.700 0.077 0.000 1.139 59 T CA 0.404 62.547 62.100 0.071 0.000 1.085 59 T CB -0.568 68.291 68.868 -0.014 0.000 0.934 59 T HN 0.294 nan 8.240 nan 0.000 0.518 60 V N -0.156 119.809 119.914 0.085 0.000 2.725 60 V HA 0.237 4.108 4.120 -0.416 0.000 0.247 60 V C 1.275 177.484 176.094 0.191 0.000 1.058 60 V CA 0.326 62.742 62.300 0.195 0.000 1.080 60 V CB -0.708 31.199 31.823 0.140 0.000 0.713 60 V HN 0.444 nan 8.190 nan 0.000 0.465 66 R N 1.840 122.202 120.500 -0.231 0.000 2.323 66 R HA 0.085 4.176 4.340 -0.416 0.000 0.198 66 R C 1.661 177.651 176.300 -0.517 0.000 0.988 66 R CA 0.973 56.684 56.100 -0.650 0.000 1.041 66 R CB -0.385 28.899 30.300 -1.694 0.000 0.926 66 R HN 0.512 nan 8.270 nan 0.000 0.476 67 V N -2.214 117.498 119.914 -0.337 0.000 2.759 67 V HA 0.005 3.876 4.120 -0.416 0.000 0.256 67 V C 0.761 176.578 176.094 -0.461 0.000 1.080 67 V CA 1.130 63.208 62.300 -0.370 0.000 1.101 67 V CB -0.685 30.817 31.823 -0.535 0.000 0.698 67 V HN 0.069 nan 8.190 nan 0.000 0.477 68 F N 2.347 122.236 119.950 -0.102 0.000 2.660 68 F HA 0.759 5.034 4.527 -0.420 0.000 0.342 68 F C 0.621 176.383 175.800 -0.063 0.000 1.195 68 F CA 0.343 58.307 58.000 -0.060 0.000 1.300 68 F CB -0.203 38.787 39.000 -0.017 0.000 1.616 68 F HN 0.293 nan 8.300 nan 0.000 0.592 69 A N 1.520 124.372 122.820 0.054 0.000 2.459 69 A HA 0.419 4.489 4.320 -0.416 0.000 0.296 69 A C -0.781 176.834 177.584 0.052 0.000 1.039 69 A CA -0.995 51.033 52.037 -0.014 0.000 0.698 69 A CB 1.132 20.094 19.000 -0.063 0.000 1.261 69 A HN 0.307 nan 8.150 nan 0.000 0.405 70 K N 2.473 122.856 120.400 -0.028 0.000 2.315 70 K HA 0.292 4.363 4.320 -0.416 0.000 0.291 70 K C -1.518 175.083 176.600 0.001 0.000 1.074 70 K CA 0.228 56.547 56.287 0.052 0.000 0.936 70 K CB 0.033 32.562 32.500 0.047 0.000 1.049 70 K HN 0.628 nan 8.250 nan 0.000 0.471 71 Y N 5.159 125.490 120.300 0.051 0.000 2.328 71 Y HA 0.256 4.570 4.550 -0.394 0.000 0.337 71 Y C -1.712 174.223 175.900 0.058 0.000 1.008 71 Y CA -2.056 56.066 58.100 0.037 0.000 1.129 71 Y CB 1.063 39.532 38.460 0.016 0.000 1.185 71 Y HN 0.633 nan 8.280 nan 0.000 0.476 72 P HA 0.172 nan 4.420 nan 0.000 0.272 72 P C 0.729 178.103 177.300 0.125 0.000 1.230 72 P CA 0.101 63.273 63.100 0.119 0.000 0.788 72 P CB 0.743 32.494 31.700 0.084 0.000 0.949 73 E N 1.677 121.933 120.200 0.092 0.000 2.209 73 E HA -0.228 3.873 4.350 -0.416 0.000 0.196 73 E C 1.195 177.829 176.600 0.057 0.000 0.993 73 E CA 1.653 58.096 56.400 0.071 0.000 0.819 73 E CB -1.159 28.572 29.700 0.052 0.000 0.745 73 E HN 0.694 nan 8.360 nan 0.000 0.477 74 N N -0.189 118.546 118.700 0.058 0.000 2.336 74 N HA 0.113 4.604 4.740 -0.416 0.000 0.189 74 N C 0.160 175.694 175.510 0.040 0.000 1.113 74 N CA 0.039 53.117 53.050 0.046 0.000 0.858 74 N CB 0.180 38.696 38.487 0.048 0.000 0.970 74 N HN 0.442 nan 8.380 nan 0.000 0.471 75 I N 1.126 121.727 120.570 0.052 0.000 2.406 75 I HA 0.225 4.145 4.170 -0.416 0.000 0.290 75 I C -0.212 175.902 176.117 -0.004 0.000 0.999 75 I CA -1.217 60.096 61.300 0.021 0.000 1.124 75 I CB 2.578 40.594 38.000 0.027 0.000 1.289 75 I HN -0.299 nan 8.210 nan 0.000 0.441 76 V N 4.793 124.656 119.914 -0.086 0.000 2.540 76 V HA -0.051 3.820 4.120 -0.416 0.000 0.297 76 V C 0.268 176.176 176.094 -0.310 0.000 1.024 76 V CA 0.362 62.578 62.300 -0.140 0.000 1.105 76 V CB 0.548 32.310 31.823 -0.101 0.000 0.938 76 V HN 0.652 nan 8.190 nan 0.000 0.482 77 D N 3.871 124.033 120.400 -0.398 0.000 2.456 77 D HA 0.092 4.482 4.640 -0.416 0.000 0.219 77 D C 0.562 176.566 176.300 -0.494 0.000 1.126 77 D CA -0.352 53.205 54.000 -0.739 0.000 0.890 77 D CB 0.548 40.989 40.800 -0.599 0.000 1.025 77 D HN 0.578 nan 8.370 nan 0.000 0.511 78 Y N 3.623 123.493 120.300 -0.716 0.000 2.207 78 Y HA -0.225 4.076 4.550 -0.416 0.000 0.287 78 Y C 1.088 176.501 175.900 -0.811 0.000 1.156 78 Y CA 1.766 59.393 58.100 -0.787 0.000 1.182 78 Y CB -0.047 37.770 38.460 -1.073 0.000 0.979 78 Y HN 0.354 nan 8.280 nan 0.000 0.521 79 F N -0.339 119.389 119.950 -0.370 0.000 2.179 79 F HA 0.003 4.279 4.527 -0.419 0.000 0.292 79 F C 2.221 177.931 175.800 -0.149 0.000 1.089 79 F CA 1.062 58.810 58.000 -0.419 0.000 1.295 79 F CB -0.476 38.266 39.000 -0.430 0.000 1.041 79 F HN -0.260 nan 8.300 nan 0.000 0.487 80 K N 0.255 120.662 120.400 0.012 0.000 2.211 80 K HA -0.151 3.920 4.320 -0.416 0.000 0.203 80 K C 1.962 178.601 176.600 0.065 0.000 1.050 80 K CA 0.972 57.296 56.287 0.061 0.000 0.945 80 K CB -0.280 32.186 32.500 -0.058 0.000 0.732 80 K HN 0.380 nan 8.250 nan 0.000 0.451 81 Q N 0.327 120.072 119.800 -0.092 0.000 2.170 81 Q HA -0.130 3.961 4.340 -0.416 0.000 0.203 81 Q C 2.130 178.049 176.000 -0.136 0.000 0.976 81 Q CA 1.762 57.487 55.803 -0.130 0.000 0.858 81 Q CB -0.009 28.582 28.738 -0.246 0.000 0.907 81 Q HN 0.345 nan 8.270 nan 0.000 0.433 82 S N -0.580 114.993 115.700 -0.212 0.000 2.481 82 S HA -0.039 4.182 4.470 -0.416 0.000 0.231 82 S C 0.471 174.905 174.600 -0.276 0.000 0.996 82 S CA 0.063 58.070 58.200 -0.321 0.000 0.942 82 S CB -0.139 62.786 63.200 -0.459 0.000 0.768 82 S HN 0.084 nan 8.310 nan 0.000 0.520 83 F N 2.541 122.500 119.950 0.014 0.000 2.370 83 F HA 0.414 4.691 4.527 -0.418 0.000 0.324 83 F C -1.011 174.800 175.800 0.019 0.000 1.116 83 F CA -2.256 55.779 58.000 0.058 0.000 1.123 83 F CB 0.601 39.667 39.000 0.111 0.000 1.238 83 F HN -0.107 nan 8.300 nan 0.000 0.536 84 P HA -0.097 nan 4.420 nan 0.000 0.223 84 P C 0.740 178.147 177.300 0.178 0.000 1.151 84 P CA 1.188 64.444 63.100 0.260 0.000 0.787 84 P CB 0.235 32.017 31.700 0.135 0.000 0.788 85 E N 0.270 120.484 120.200 0.023 0.000 2.085 85 E HA 0.071 4.172 4.350 -0.416 0.000 0.194 85 E C 1.414 177.922 176.600 -0.153 0.000 0.994 85 E CA 1.567 57.938 56.400 -0.049 0.000 0.801 85 E CB -0.796 28.860 29.700 -0.073 0.000 0.743 85 E HN 0.361 nan 8.360 nan 0.000 0.453 86 G N -1.003 107.512 108.800 -0.475 0.000 2.582 86 G HA2 -0.113 3.598 3.960 -0.416 0.000 0.222 86 G HA3 -0.113 3.598 3.960 -0.416 0.000 0.222 86 G C -0.925 173.752 174.900 -0.371 0.000 1.311 86 G CA -0.434 44.134 45.100 -0.886 0.000 0.915 86 G HN 0.400 nan 8.290 nan 0.000 0.528 87 Y N -1.809 118.278 120.300 -0.355 0.000 2.670 87 Y HA 0.840 5.141 4.550 -0.415 0.000 0.334 87 Y C -0.034 175.882 175.900 0.028 0.000 1.185 87 Y CA -0.342 57.698 58.100 -0.099 0.000 1.053 87 Y CB 1.172 39.635 38.460 0.005 0.000 1.298 87 Y HN 1.749 nan 8.280 nan 0.000 0.459 88 S N 1.455 117.186 115.700 0.052 0.000 2.599 88 S HA 0.804 5.024 4.470 -0.416 0.000 0.294 88 S C -1.399 173.323 174.600 0.203 0.000 1.094 88 S CA -0.647 57.498 58.200 -0.091 0.000 0.931 88 S CB 1.915 65.059 63.200 -0.094 0.000 1.093 88 S HN 1.316 nan 8.310 nan 0.000 0.488 89 W N 0.218 121.522 121.300 0.006 0.000 3.033 89 W HA 0.761 5.177 4.660 -0.406 0.000 0.336 89 W C -1.567 174.888 176.519 -0.107 0.000 1.173 89 W CA -0.828 56.515 57.345 -0.003 0.000 1.185 89 W CB 0.798 30.287 29.460 0.048 0.000 1.425 89 W HN 0.723 nan 8.180 nan 0.000 0.536 90 E N 1.910 122.266 120.200 0.260 0.000 2.266 90 E HA 0.622 4.723 4.350 -0.416 0.000 0.268 90 E C -1.151 175.542 176.600 0.155 0.000 0.879 90 E CA -1.095 55.382 56.400 0.127 0.000 0.762 90 E CB 3.379 33.076 29.700 -0.004 0.000 1.199 90 E HN 0.379 nan 8.360 nan 0.000 0.422 91 R N 1.225 121.790 120.500 0.108 0.000 2.584 91 R HA 0.367 4.457 4.340 -0.416 0.000 0.276 91 R C -1.499 174.713 176.300 -0.146 0.000 1.046 91 R CA -0.494 55.573 56.100 -0.055 0.000 0.906 91 R CB 1.624 31.865 30.300 -0.098 0.000 1.215 91 R HN 0.712 nan 8.270 nan 0.000 0.449 92 S N 3.907 119.495 115.700 -0.186 0.000 2.475 92 S HA 0.575 4.795 4.470 -0.416 0.000 0.298 92 S C -0.231 174.209 174.600 -0.268 0.000 1.119 92 S CA -0.874 57.209 58.200 -0.196 0.000 1.085 92 S CB 1.495 64.616 63.200 -0.132 0.000 1.028 92 S HN 0.578 nan 8.310 nan 0.000 0.489 93 M N 3.668 123.100 119.600 -0.281 0.000 2.022 93 M HA 0.348 4.579 4.480 -0.416 0.000 0.298 93 M C -0.596 175.580 176.300 -0.207 0.000 0.909 93 M CA -0.387 54.709 55.300 -0.340 0.000 0.914 93 M CB 1.339 33.655 32.600 -0.473 0.000 1.486 93 M HN 0.666 nan 8.290 nan 0.000 0.415 94 N N 2.993 121.585 118.700 -0.181 0.000 2.462 94 N HA 0.258 4.749 4.740 -0.416 0.000 0.242 94 N C -1.727 173.703 175.510 -0.133 0.000 1.010 94 N CA -0.067 52.923 53.050 -0.099 0.000 0.939 94 N CB 0.542 38.992 38.487 -0.062 0.000 1.127 94 N HN 0.385 nan 8.380 nan 0.000 0.509 95 Y N 0.857 121.164 120.300 0.011 0.000 2.307 95 Y HA 0.093 4.395 4.550 -0.414 0.000 0.324 95 Y C 1.897 177.784 175.900 -0.021 0.000 1.238 95 Y CA -0.449 57.637 58.100 -0.024 0.000 1.280 95 Y CB 1.037 39.560 38.460 0.104 0.000 1.248 95 Y HN 0.537 nan 8.280 nan 0.000 0.508 96 E N -0.210 120.041 120.200 0.086 0.000 2.265 96 E HA -0.210 3.890 4.350 -0.416 0.000 0.196 96 E C 0.315 177.019 176.600 0.173 0.000 0.996 96 E CA 1.542 58.006 56.400 0.106 0.000 0.832 96 E CB -0.166 29.587 29.700 0.088 0.000 0.756 96 E HN 0.757 nan 8.360 nan 0.000 0.491 97 D N -0.412 120.158 120.400 0.284 0.000 2.342 97 D HA 0.119 4.510 4.640 -0.416 0.000 0.221 97 D C 1.261 177.648 176.300 0.146 0.000 1.101 97 D CA 0.371 54.512 54.000 0.235 0.000 0.837 97 D CB 0.514 41.495 40.800 0.303 0.000 0.938 97 D HN 0.344 nan 8.370 nan 0.000 0.508 98 G N -0.622 108.243 108.800 0.108 0.000 2.194 98 G HA2 -0.171 3.539 3.960 -0.416 0.000 0.236 98 G HA3 -0.171 3.539 3.960 -0.416 0.000 0.236 98 G C 0.700 175.546 174.900 -0.089 0.000 0.987 98 G CA -0.134 44.977 45.100 0.018 0.000 0.635 98 G HN 0.770 nan 8.290 nan 0.000 0.520 99 G N 0.552 109.258 108.800 -0.156 0.000 2.340 99 G HA2 0.488 4.199 3.960 -0.416 0.000 0.245 99 G HA3 0.488 4.199 3.960 -0.416 0.000 0.245 99 G C -0.001 174.664 174.900 -0.392 0.000 1.294 99 G CA 0.229 44.868 45.100 -0.768 0.000 0.896 99 G HN 0.639 nan 8.290 nan 0.000 0.522 100 I N 1.440 121.747 120.570 -0.438 0.000 2.466 100 I HA 0.280 4.201 4.170 -0.416 0.000 0.289 100 I C -0.480 175.543 176.117 -0.157 0.000 1.026 100 I CA -0.844 60.360 61.300 -0.160 0.000 1.078 100 I CB 1.258 39.175 38.000 -0.138 0.000 1.249 100 I HN 0.262 nan 8.210 nan 0.000 0.429 101 C N 5.067 124.334 119.300 -0.055 0.000 2.345 101 C HA 0.510 4.720 4.460 -0.416 0.000 0.323 101 C C 0.315 175.102 174.990 -0.338 0.000 1.276 101 C CA -0.613 58.270 59.018 -0.226 0.000 1.543 101 C CB 0.712 28.365 27.740 -0.146 0.000 2.211 101 C HN 0.641 nan 8.230 nan 0.000 0.493 102 N N 1.703 120.165 118.700 -0.396 0.000 2.399 102 N HA 0.798 5.288 4.740 -0.416 0.000 0.295 102 N C -0.528 174.747 175.510 -0.392 0.000 1.048 102 N CA 0.032 52.893 53.050 -0.316 0.000 0.886 102 N CB 1.825 40.185 38.487 -0.212 0.000 1.185 102 N HN 0.904 nan 8.380 nan 0.000 0.487 103 A N 0.443 123.119 122.820 -0.239 0.000 2.539 103 A HA 0.812 4.882 4.320 -0.416 0.000 0.296 103 A C -0.592 176.905 177.584 -0.145 0.000 1.073 103 A CA -0.644 51.299 52.037 -0.156 0.000 0.700 103 A CB 1.163 20.165 19.000 0.003 0.000 1.296 103 A HN 0.611 nan 8.150 nan 0.000 0.405 104 T N -0.727 113.629 114.554 -0.329 0.000 2.903 104 T HA 0.731 4.832 4.350 -0.416 0.000 0.299 104 T C -1.159 173.006 174.700 -0.891 0.000 1.093 104 T CA -0.801 60.956 62.100 -0.572 0.000 1.002 104 T CB 1.862 70.532 68.868 -0.330 0.000 1.127 104 T HN 0.700 nan 8.240 nan 0.000 0.488 105 N N 0.921 118.841 118.700 -1.300 0.000 2.430 105 N HA 0.383 4.874 4.740 -0.416 0.000 0.290 105 N C -2.252 172.822 175.510 -0.725 0.000 1.063 105 N CA -0.433 51.983 53.050 -1.057 0.000 0.883 105 N CB 2.287 39.910 38.487 -1.441 0.000 1.465 105 N HN 0.830 nan 8.380 nan 0.000 0.493 106 D N 3.105 123.271 120.400 -0.390 0.000 2.329 106 D HA 0.415 4.806 4.640 -0.416 0.000 0.232 106 D C -0.507 175.707 176.300 -0.144 0.000 1.088 106 D CA -0.212 53.640 54.000 -0.247 0.000 0.835 106 D CB 0.547 41.263 40.800 -0.142 0.000 1.078 106 D HN 0.464 nan 8.370 nan 0.000 0.495 107 I N 3.611 124.075 120.570 -0.177 0.000 2.355 107 I HA 0.301 4.221 4.170 -0.416 0.000 0.288 107 I C 0.544 176.764 176.117 0.173 0.000 0.999 107 I CA -0.459 60.864 61.300 0.039 0.000 1.163 107 I CB 1.638 39.581 38.000 -0.095 0.000 1.316 107 I HN 0.347 nan 8.210 nan 0.000 0.454 108 T N 3.593 118.326 114.554 0.298 0.000 2.926 108 T HA 0.745 4.846 4.350 -0.416 0.000 0.289 108 T C -0.838 174.104 174.700 0.402 0.000 1.054 108 T CA -0.872 61.403 62.100 0.292 0.000 1.015 108 T CB 2.197 71.156 68.868 0.153 0.000 1.167 108 T HN 0.265 nan 8.240 nan 0.000 0.526 109 L N 1.347 122.754 121.223 0.308 0.000 2.356 109 L HA 0.653 4.744 4.340 -0.416 0.000 0.277 109 L C -1.484 175.419 176.870 0.056 0.000 0.996 109 L CA -0.344 54.587 54.840 0.153 0.000 0.822 109 L CB 1.685 43.839 42.059 0.160 0.000 1.256 109 L HN 0.824 nan 8.230 nan 0.000 0.413 110 D N 4.197 124.593 120.400 -0.008 0.000 2.446 110 D HA 0.556 4.946 4.640 -0.416 0.000 0.251 110 D C 0.731 177.002 176.300 -0.048 0.000 1.137 110 D CA 0.912 54.905 54.000 -0.011 0.000 0.890 110 D CB 1.118 41.920 40.800 0.004 0.000 1.071 110 D HN 0.872 nan 8.370 nan 0.000 0.528 111 G N 4.810 113.583 108.800 -0.045 0.000 2.601 111 G HA2 -0.333 3.377 3.960 -0.416 0.000 0.306 111 G HA3 -0.333 3.377 3.960 -0.416 0.000 0.306 111 G C 0.575 175.410 174.900 -0.108 0.000 1.172 111 G CA 0.659 45.726 45.100 -0.055 0.000 0.966 111 G HN 0.598 nan 8.290 nan 0.000 0.542 112 D N 0.186 120.520 120.400 -0.110 0.000 2.424 112 D HA 0.333 4.723 4.640 -0.416 0.000 0.220 112 D C 0.401 176.578 176.300 -0.206 0.000 1.150 112 D CA 0.495 54.403 54.000 -0.154 0.000 0.831 112 D CB -0.285 40.471 40.800 -0.073 0.000 0.981 112 D HN 0.648 nan 8.370 nan 0.000 0.500 113 C N 1.404 120.582 119.300 -0.203 0.000 2.340 113 C HA 0.500 4.710 4.460 -0.416 0.000 0.323 113 C C -0.649 174.237 174.990 -0.173 0.000 1.260 113 C CA -0.780 58.149 59.018 -0.148 0.000 1.464 113 C CB -0.895 26.810 27.740 -0.058 0.000 2.156 113 C HN 0.226 nan 8.230 nan 0.000 0.476 114 Y N 5.294 125.608 120.300 0.023 0.000 2.425 114 Y HA 0.472 4.774 4.550 -0.413 0.000 0.331 114 Y C 0.753 176.646 175.900 -0.012 0.000 1.157 114 Y CA 0.084 58.231 58.100 0.079 0.000 1.372 114 Y CB 0.486 39.074 38.460 0.214 0.000 1.253 114 Y HN 0.469 nan 8.280 nan 0.000 0.536 115 I N 4.246 124.968 120.570 0.253 0.000 2.389 115 I HA 0.223 4.143 4.170 -0.416 0.000 0.288 115 I C -1.222 175.097 176.117 0.337 0.000 0.999 115 I CA -0.983 60.406 61.300 0.149 0.000 1.129 115 I CB 0.870 38.940 38.000 0.116 0.000 1.288 115 I HN 0.407 nan 8.210 nan 0.000 0.444 116 Y N 4.064 124.440 120.300 0.127 0.000 2.341 116 Y HA 0.405 4.706 4.550 -0.416 0.000 0.337 116 Y C 0.230 176.152 175.900 0.037 0.000 1.014 116 Y CA -1.682 56.465 58.100 0.078 0.000 1.111 116 Y CB 1.067 39.597 38.460 0.117 0.000 1.194 116 Y HN 0.499 nan 8.280 nan 0.000 0.462 117 E N 4.231 124.511 120.200 0.132 0.000 2.102 117 E HA 0.513 4.613 4.350 -0.416 0.000 0.263 117 E C -1.394 175.182 176.600 -0.039 0.000 0.894 117 E CA -0.263 56.162 56.400 0.042 0.000 0.746 117 E CB 0.569 30.270 29.700 0.001 0.000 1.129 117 E HN 0.653 nan 8.360 nan 0.000 0.416 118 I N 3.642 124.209 120.570 -0.005 0.000 2.441 118 I HA 0.424 4.345 4.170 -0.416 0.000 0.295 118 I C -0.215 175.866 176.117 -0.061 0.000 0.994 118 I CA -0.916 60.343 61.300 -0.068 0.000 1.144 118 I CB 1.758 39.773 38.000 0.025 0.000 1.314 118 I HN 0.341 nan 8.210 nan 0.000 0.445 119 R N 5.443 125.881 120.500 -0.104 0.000 2.599 119 R HA 0.603 4.693 4.340 -0.416 0.000 0.295 119 R C -1.967 174.332 176.300 -0.003 0.000 0.963 119 R CA -0.508 55.550 56.100 -0.069 0.000 0.883 119 R CB 1.214 31.454 30.300 -0.100 0.000 1.171 119 R HN 0.460 nan 8.270 nan 0.000 0.450 120 F N 2.510 122.380 119.950 -0.133 0.000 2.562 120 F HA 0.442 4.718 4.527 -0.418 0.000 0.319 120 F C -1.573 174.209 175.800 -0.030 0.000 1.154 120 F CA -0.643 57.320 58.000 -0.062 0.000 0.931 120 F CB 1.983 40.989 39.000 0.010 0.000 1.198 120 F HN 0.658 nan 8.300 nan 0.000 0.444 121 D N 3.827 124.042 120.400 -0.309 0.000 2.575 121 D HA 0.542 4.933 4.640 -0.416 0.000 0.250 121 D C -0.518 175.648 176.300 -0.223 0.000 1.279 121 D CA -0.357 53.569 54.000 -0.123 0.000 0.925 121 D CB 1.955 42.700 40.800 -0.093 0.000 1.261 121 D HN 0.746 nan 8.370 nan 0.000 0.567 122 G N 0.703 109.495 108.800 -0.013 0.000 2.461 122 G HA2 0.658 4.368 3.960 -0.416 0.000 0.323 122 G HA3 0.658 4.368 3.960 -0.416 0.000 0.323 122 G C -0.469 174.448 174.900 0.028 0.000 1.229 122 G CA -0.775 44.344 45.100 0.031 0.000 0.941 122 G HN 0.471 nan 8.290 nan 0.000 0.477 123 V N -0.388 119.456 119.914 -0.117 0.000 3.078 123 V HA 0.704 4.574 4.120 -0.416 0.000 0.311 123 V C 0.223 176.171 176.094 -0.245 0.000 1.138 123 V CA -1.183 61.054 62.300 -0.106 0.000 1.007 123 V CB 1.866 33.640 31.823 -0.082 0.000 1.045 123 V HN 0.743 nan 8.190 nan 0.000 0.432 124 N N -0.495 118.133 118.700 -0.120 0.000 2.776 124 N HA -0.179 4.312 4.740 -0.416 0.000 0.250 124 N C -0.705 174.722 175.510 -0.137 0.000 1.112 124 N CA 1.064 54.046 53.050 -0.113 0.000 0.733 124 N CB -1.525 36.890 38.487 -0.120 0.000 1.097 124 N HN 0.748 nan 8.380 nan 0.000 0.558 125 F N 1.419 121.378 119.950 0.015 0.000 2.472 125 F HA 0.260 4.536 4.527 -0.417 0.000 0.364 125 F C -1.323 174.481 175.800 0.006 0.000 1.090 125 F CA -1.760 56.242 58.000 0.002 0.000 1.188 125 F CB 0.217 39.196 39.000 -0.035 0.000 1.105 125 F HN -0.124 nan 8.300 nan 0.000 0.536 126 P HA 0.050 nan 4.420 nan 0.000 0.268 126 P C 0.185 177.535 177.300 0.084 0.000 1.205 126 P CA 0.096 63.259 63.100 0.106 0.000 0.771 126 P CB 0.882 32.631 31.700 0.080 0.000 0.858 127 A N 3.749 126.605 122.820 0.060 0.000 1.978 127 A HA -0.215 3.856 4.320 -0.416 0.000 0.220 127 A C 1.542 179.129 177.584 0.005 0.000 1.170 127 A CA 1.936 53.995 52.037 0.037 0.000 0.636 127 A CB -1.065 17.956 19.000 0.034 0.000 0.810 127 A HN 0.709 nan 8.150 nan 0.000 0.448 128 N N 0.039 118.740 118.700 0.002 0.000 2.322 128 N HA 0.172 4.663 4.740 -0.416 0.000 0.194 128 N C 0.691 176.174 175.510 -0.044 0.000 1.126 128 N CA 0.600 53.639 53.050 -0.019 0.000 0.845 128 N CB -0.679 37.803 38.487 -0.010 0.000 0.976 128 N HN 0.265 nan 8.380 nan 0.000 0.475 129 G N 1.138 109.910 108.800 -0.048 0.000 2.599 129 G HA2 0.280 3.991 3.960 -0.416 0.000 0.264 129 G HA3 0.280 3.991 3.960 -0.416 0.000 0.264 129 G C -1.425 173.348 174.900 -0.212 0.000 1.200 129 G CA -1.138 43.895 45.100 -0.112 0.000 0.896 129 G HN 0.013 nan 8.290 nan 0.000 0.536 130 P HA -0.066 nan 4.420 nan 0.000 0.223 130 P C 1.794 178.864 177.300 -0.383 0.000 1.151 130 P CA 0.420 63.281 63.100 -0.399 0.000 0.787 130 P CB 0.221 31.570 31.700 -0.584 0.000 0.788 131 V N 0.027 119.675 119.914 -0.443 0.000 2.302 131 V HA -0.156 3.715 4.120 -0.416 0.000 0.243 131 V C 2.547 178.456 176.094 -0.307 0.000 1.036 131 V CA 1.655 63.677 62.300 -0.463 0.000 1.020 131 V CB -1.016 30.268 31.823 -0.897 0.000 0.657 131 V HN 0.016 nan 8.190 nan 0.000 0.453 132 M N -0.532 118.933 119.600 -0.225 0.000 2.476 132 M HA -0.030 4.201 4.480 -0.416 0.000 0.262 132 M C 1.844 178.082 176.300 -0.103 0.000 1.079 132 M CA 1.193 56.427 55.300 -0.109 0.000 1.104 132 M CB -1.020 31.561 32.600 -0.031 0.000 1.409 132 M HN 0.415 nan 8.290 nan 0.000 0.467 133 Q N 0.353 120.076 119.800 -0.129 0.000 2.319 133 Q HA 0.088 4.178 4.340 -0.416 0.000 0.202 133 Q C -0.282 175.642 176.000 -0.127 0.000 0.896 133 Q CA -0.151 55.585 55.803 -0.111 0.000 0.942 133 Q CB 0.346 29.023 28.738 -0.102 0.000 1.083 133 Q HN 0.386 nan 8.270 nan 0.000 0.510 134 K N 0.596 120.898 120.400 -0.163 0.000 3.257 134 K HA -0.222 3.849 4.320 -0.416 0.000 0.270 134 K C 0.029 176.536 176.600 -0.156 0.000 0.984 134 K CA 0.383 56.563 56.287 -0.179 0.000 0.739 134 K CB -0.894 31.507 32.500 -0.164 0.000 1.351 134 K HN 0.240 nan 8.250 nan 0.000 0.463 135 R N 0.357 120.754 120.500 -0.172 0.000 2.468 135 R HA 0.012 4.103 4.340 -0.416 0.000 0.280 135 R C 0.591 176.799 176.300 -0.152 0.000 0.963 135 R CA 0.451 56.463 56.100 -0.146 0.000 1.083 135 R CB 0.596 30.809 30.300 -0.145 0.000 1.200 135 R HN 0.430 nan 8.270 nan 0.000 0.541 136 T N -3.131 111.317 114.554 -0.177 0.000 2.913 136 T HA 0.288 4.388 4.350 -0.416 0.000 0.287 136 T C 1.175 175.794 174.700 -0.134 0.000 1.008 136 T CA -0.742 61.254 62.100 -0.173 0.000 1.067 136 T CB 2.091 70.824 68.868 -0.226 0.000 0.996 136 T HN -0.224 nan 8.240 nan 0.000 0.513 137 V N 1.618 121.465 119.914 -0.111 0.000 2.721 137 V HA 0.348 4.218 4.120 -0.416 0.000 0.236 137 V C 0.623 176.700 176.094 -0.027 0.000 1.116 137 V CA 1.039 63.308 62.300 -0.052 0.000 1.148 137 V CB -0.474 31.327 31.823 -0.036 0.000 0.886 137 V HN 1.157 nan 8.190 nan 0.000 0.490 138 K N -1.620 118.755 120.400 -0.043 0.000 2.642 138 K HA 0.242 4.312 4.320 -0.416 0.000 0.290 138 K C -2.086 174.519 176.600 0.008 0.000 1.006 138 K CA -0.852 55.448 56.287 0.021 0.000 0.869 138 K CB 0.702 33.283 32.500 0.135 0.000 1.499 138 K HN 0.027 nan 8.250 nan 0.000 0.403 139 W N 2.033 123.440 121.300 0.177 0.000 2.218 139 W HA 0.200 4.610 4.660 -0.416 0.000 0.326 139 W C 0.471 177.104 176.519 0.191 0.000 1.276 139 W CA -0.206 57.243 57.345 0.174 0.000 1.210 139 W CB 0.713 30.266 29.460 0.155 0.000 1.143 139 W HN 0.320 nan 8.180 nan 0.000 0.563 140 E N 3.109 123.565 120.200 0.427 0.000 2.392 140 E HA 0.146 4.247 4.350 -0.416 0.000 0.259 140 E C -1.917 174.820 176.600 0.228 0.000 1.108 140 E CA -1.609 54.956 56.400 0.275 0.000 0.916 140 E CB -0.278 29.534 29.700 0.187 0.000 0.989 140 E HN 0.025 nan 8.360 nan 0.000 0.432 141 P HA -0.018 nan 4.420 nan 0.000 0.269 141 P C -0.534 176.791 177.300 0.042 0.000 1.217 141 P CA 0.176 63.292 63.100 0.026 0.000 0.783 141 P CB 0.568 32.141 31.700 -0.213 0.000 0.898 142 S N -0.744 114.995 115.700 0.066 0.000 2.651 142 S HA 0.704 4.925 4.470 -0.416 0.000 0.279 142 S C -1.095 173.554 174.600 0.082 0.000 1.148 142 S CA -0.635 57.583 58.200 0.030 0.000 0.837 142 S CB 1.273 64.436 63.200 -0.063 0.000 1.138 142 S HN 0.237 nan 8.310 nan 0.000 0.478 143 T N 1.482 116.074 114.554 0.062 0.000 2.833 143 T HA 0.441 4.541 4.350 -0.416 0.000 0.297 143 T C -0.826 173.942 174.700 0.114 0.000 1.015 143 T CA -0.441 61.724 62.100 0.109 0.000 0.963 143 T CB 1.133 70.051 68.868 0.084 0.000 0.955 143 T HN 0.719 nan 8.240 nan 0.000 0.449 144 E N 2.573 122.866 120.200 0.156 0.000 2.283 144 E HA 0.309 4.409 4.350 -0.416 0.000 0.278 144 E C -0.736 175.894 176.600 0.051 0.000 1.027 144 E CA -0.746 55.714 56.400 0.100 0.000 0.843 144 E CB 0.556 30.354 29.700 0.163 0.000 1.062 144 E HN 0.194 nan 8.360 nan 0.000 0.401 145 K N 3.613 124.023 120.400 0.017 0.000 2.240 145 K HA 0.354 4.425 4.320 -0.416 0.000 0.271 145 K C -1.183 175.260 176.600 -0.262 0.000 1.018 145 K CA -0.361 55.842 56.287 -0.141 0.000 0.874 145 K CB 0.978 33.514 32.500 0.059 0.000 1.098 145 K HN 0.324 nan 8.250 nan 0.000 0.458 146 L N 4.800 125.624 121.223 -0.665 0.000 2.322 146 L HA 0.574 4.665 4.340 -0.416 0.000 0.281 146 L C -0.982 175.539 176.870 -0.582 0.000 1.014 146 L CA -0.777 53.717 54.840 -0.577 0.000 0.815 146 L CB 0.732 42.349 42.059 -0.737 0.000 1.247 146 L HN 0.589 nan 8.230 nan 0.000 0.421 147 Y N 0.451 120.517 120.300 -0.389 0.000 2.552 147 Y HA 0.763 5.061 4.550 -0.421 0.000 0.337 147 Y C -0.960 174.873 175.900 -0.111 0.000 1.094 147 Y CA -1.615 56.370 58.100 -0.192 0.000 1.028 147 Y CB 0.885 39.346 38.460 0.002 0.000 1.321 147 Y HN 0.152 nan 8.280 nan 0.000 0.456 148 V N 3.414 123.325 119.914 -0.006 0.000 2.614 148 V HA 0.473 4.344 4.120 -0.416 0.000 0.291 148 V C -0.225 175.874 176.094 0.008 0.000 1.049 148 V CA -0.068 62.185 62.300 -0.078 0.000 1.038 148 V CB 1.017 32.820 31.823 -0.033 0.000 0.980 148 V HN 0.751 nan 8.190 nan 0.000 0.481 149 R N 3.442 123.904 120.500 -0.063 0.000 2.502 149 R HA 0.371 4.461 4.340 -0.416 0.000 0.298 149 R C -0.677 175.613 176.300 -0.016 0.000 1.018 149 R CA -0.397 55.705 56.100 0.004 0.000 0.899 149 R CB 0.498 30.806 30.300 0.013 0.000 1.181 149 R HN 0.732 nan 8.270 nan 0.000 0.444 150 D N 4.040 124.444 120.400 0.007 0.000 2.686 150 D HA -0.189 4.201 4.640 -0.416 0.000 0.235 150 D C 0.691 176.990 176.300 -0.002 0.000 1.160 150 D CA 2.186 56.188 54.000 0.004 0.000 0.645 150 D CB -1.036 39.766 40.800 0.004 0.000 1.039 150 D HN 1.080 nan 8.370 nan 0.000 0.423 151 G N -2.465 106.333 108.800 -0.002 0.000 2.179 151 G HA2 -0.226 3.485 3.960 -0.416 0.000 0.260 151 G HA3 -0.226 3.485 3.960 -0.416 0.000 0.260 151 G C 0.469 175.378 174.900 0.015 0.000 0.977 151 G CA 1.051 46.156 45.100 0.009 0.000 0.641 151 G HN 1.276 nan 8.290 nan 0.000 0.533 152 V N -2.612 117.285 119.914 -0.029 0.000 3.181 152 V HA 0.935 4.806 4.120 -0.416 0.000 0.314 152 V C 0.019 175.964 176.094 -0.248 0.000 1.173 152 V CA -1.411 60.849 62.300 -0.068 0.000 1.052 152 V CB 2.029 33.843 31.823 -0.015 0.000 1.123 152 V HN 0.785 nan 8.190 nan 0.000 0.454 153 L N 2.026 122.984 121.223 -0.441 0.000 2.296 153 L HA 0.654 4.744 4.340 -0.416 0.000 0.286 153 L C -0.163 176.543 176.870 -0.274 0.000 1.023 153 L CA -0.168 54.358 54.840 -0.523 0.000 0.812 153 L CB 1.119 42.558 42.059 -1.034 0.000 1.223 153 L HN 0.734 nan 8.230 nan 0.000 0.421 154 K N 3.544 123.663 120.400 -0.468 0.000 2.156 154 K HA 0.796 4.867 4.320 -0.416 0.000 0.254 154 K C -0.391 175.946 176.600 -0.440 0.000 0.950 154 K CA -0.638 55.309 56.287 -0.567 0.000 0.849 154 K CB 1.945 33.797 32.500 -1.081 0.000 1.100 154 K HN 0.801 nan 8.250 nan 0.000 0.434 155 G N 2.166 110.857 108.800 -0.181 0.000 2.744 155 G HA2 0.384 4.095 3.960 -0.416 0.000 0.286 155 G HA3 0.384 4.095 3.960 -0.416 0.000 0.286 155 G C -1.324 173.579 174.900 0.005 0.000 1.497 155 G CA -0.481 44.625 45.100 0.010 0.000 1.070 155 G HN 0.343 nan 8.290 nan 0.000 0.539 156 D N 0.587 121.038 120.400 0.085 0.000 2.350 156 D HA 0.599 4.989 4.640 -0.416 0.000 0.245 156 D C -0.777 175.551 176.300 0.047 0.000 1.036 156 D CA -0.401 53.653 54.000 0.090 0.000 0.848 156 D CB 2.832 43.725 40.800 0.157 0.000 1.307 156 D HN 0.338 nan 8.370 nan 0.000 0.469 157 V N 2.131 122.047 119.914 0.002 0.000 2.777 157 V HA 0.312 4.182 4.120 -0.416 0.000 0.306 157 V C -1.430 174.562 176.094 -0.171 0.000 1.112 157 V CA -0.785 61.455 62.300 -0.100 0.000 0.917 157 V CB 2.094 33.795 31.823 -0.204 0.000 1.018 157 V HN 0.390 nan 8.190 nan 0.000 0.426 158 N N 7.171 125.793 118.700 -0.130 0.000 2.411 158 N HA 0.417 4.908 4.740 -0.416 0.000 0.259 158 N C -0.569 174.821 175.510 -0.200 0.000 1.103 158 N CA -0.056 52.916 53.050 -0.130 0.000 0.954 158 N CB 1.043 39.492 38.487 -0.063 0.000 1.085 158 N HN 0.576 nan 8.380 nan 0.000 0.485 159 M N 1.184 120.633 119.600 -0.251 0.000 2.598 159 M HA 0.630 4.860 4.480 -0.416 0.000 0.317 159 M C -0.345 176.025 176.300 0.118 0.000 1.179 159 M CA -0.971 54.198 55.300 -0.220 0.000 0.936 159 M CB 1.838 33.981 32.600 -0.762 0.000 1.713 159 M HN 0.414 nan 8.290 nan 0.000 0.460 160 A N 2.965 125.977 122.820 0.320 0.000 2.427 160 A HA 0.768 4.839 4.320 -0.416 0.000 0.298 160 A C -1.431 176.390 177.584 0.394 0.000 1.036 160 A CA -0.639 51.592 52.037 0.323 0.000 0.701 160 A CB 1.272 20.372 19.000 0.166 0.000 1.250 160 A HN 0.816 nan 8.150 nan 0.000 0.412 161 L N 2.736 124.073 121.223 0.190 0.000 2.264 161 L HA 0.402 4.493 4.340 -0.416 0.000 0.289 161 L C 0.911 177.821 176.870 0.067 0.000 1.044 161 L CA -0.454 54.356 54.840 -0.050 0.000 0.807 161 L CB 1.737 43.638 42.059 -0.263 0.000 1.192 161 L HN 0.856 nan 8.230 nan 0.000 0.425 162 S N 4.259 119.949 115.700 -0.017 0.000 2.564 162 S HA 0.512 4.733 4.470 -0.416 0.000 0.278 162 S C -0.318 174.168 174.600 -0.190 0.000 1.333 162 S CA -0.725 57.307 58.200 -0.280 0.000 1.048 162 S CB 0.732 63.814 63.200 -0.198 0.000 0.900 162 S HN 0.431 nan 8.310 nan 0.000 0.505 163 L N 1.678 122.772 121.223 -0.215 0.000 2.331 163 L HA 0.449 4.539 4.340 -0.416 0.000 0.275 163 L C 0.541 177.343 176.870 -0.113 0.000 1.022 163 L CA -0.884 53.874 54.840 -0.137 0.000 0.812 163 L CB 1.180 43.174 42.059 -0.108 0.000 1.257 163 L HN 0.714 nan 8.230 nan 0.000 0.435 164 E N 1.270 121.415 120.200 -0.090 0.000 2.417 164 E HA 0.148 4.249 4.350 -0.416 0.000 0.261 164 E C 0.806 177.372 176.600 -0.057 0.000 1.000 164 E CA 0.809 57.170 56.400 -0.064 0.000 0.919 164 E CB 0.411 30.077 29.700 -0.057 0.000 0.955 164 E HN 0.875 nan 8.360 nan 0.000 0.455 165 G N 2.533 111.307 108.800 -0.044 0.000 2.143 165 G HA2 -0.155 3.556 3.960 -0.416 0.000 0.248 165 G HA3 -0.155 3.556 3.960 -0.416 0.000 0.248 165 G C 0.492 175.371 174.900 -0.035 0.000 0.991 165 G CA 0.109 45.188 45.100 -0.034 0.000 0.689 165 G HN 1.187 nan 8.290 nan 0.000 0.522 166 G N -2.214 106.555 108.800 -0.052 0.000 2.587 166 G HA2 0.578 4.288 3.960 -0.416 0.000 0.686 166 G HA3 0.578 4.288 3.960 -0.416 0.000 0.686 166 G C 1.025 175.887 174.900 -0.062 0.000 1.236 166 G CA 0.926 45.996 45.100 -0.050 0.000 0.820 166 G HN 2.647 nan 8.290 nan 0.000 0.645 167 G N 0.001 108.766 108.800 -0.058 0.000 2.757 167 G HA2 0.404 4.114 3.960 -0.416 0.000 0.638 167 G HA3 0.404 4.114 3.960 -0.416 0.000 0.638 167 G C -0.565 174.243 174.900 -0.153 0.000 1.344 167 G CA 0.600 45.698 45.100 -0.004 0.000 0.855 167 G HN 2.065 nan 8.290 nan 0.000 0.537 168 H N -1.737 117.382 119.070 0.082 0.000 2.865 168 H HA 0.673 4.981 4.556 -0.412 0.000 0.372 168 H C -1.123 174.321 175.328 0.193 0.000 1.173 168 H CA -0.397 55.719 56.048 0.113 0.000 1.147 168 H CB 1.972 31.790 29.762 0.093 0.000 1.805 168 H HN 0.782 nan 8.280 nan 0.000 0.553 169 Y N 1.725 122.132 120.300 0.179 0.000 2.326 169 Y HA 0.424 4.725 4.550 -0.414 0.000 0.329 169 Y C -1.061 174.978 175.900 0.231 0.000 0.973 169 Y CA -0.928 57.270 58.100 0.164 0.000 1.162 169 Y CB 0.708 39.227 38.460 0.099 0.000 1.147 169 Y HN 0.470 nan 8.280 nan 0.000 0.456 170 R N 4.297 124.764 120.500 -0.056 0.000 2.404 170 R HA 0.565 4.656 4.340 -0.416 0.000 0.291 170 R C -1.173 175.030 176.300 -0.162 0.000 1.025 170 R CA -0.390 55.682 56.100 -0.047 0.000 0.991 170 R CB 1.388 31.691 30.300 0.005 0.000 1.053 170 R HN 0.795 nan 8.270 nan 0.000 0.479 171 C N 2.139 121.387 119.300 -0.087 0.000 2.686 171 C HA 0.384 4.594 4.460 -0.416 0.000 0.318 171 C C -1.383 173.559 174.990 -0.080 0.000 1.160 171 C CA -0.673 58.217 59.018 -0.213 0.000 1.396 171 C CB 1.473 28.995 27.740 -0.364 0.000 1.924 171 C HN 0.691 nan 8.230 nan 0.000 0.471 172 D N 4.277 124.646 120.400 -0.051 0.000 2.329 172 D HA 0.420 4.811 4.640 -0.416 0.000 0.232 172 D C -0.651 175.744 176.300 0.159 0.000 1.088 172 D CA 0.045 54.059 54.000 0.023 0.000 0.835 172 D CB 0.791 41.586 40.800 -0.009 0.000 1.078 172 D HN 0.324 nan 8.370 nan 0.000 0.495 173 F N 1.739 121.578 119.950 -0.185 0.000 2.404 173 F HA 0.337 4.620 4.527 -0.407 0.000 0.345 173 F C 0.968 176.678 175.800 -0.149 0.000 1.110 173 F CA -0.636 57.245 58.000 -0.199 0.000 1.130 173 F CB 0.993 39.841 39.000 -0.253 0.000 1.129 173 F HN -0.103 nan 8.300 nan 0.000 0.500 174 K N 2.535 122.922 120.400 -0.021 0.000 2.535 174 K HA 0.460 4.530 4.320 -0.416 0.000 0.253 174 K C -0.915 175.596 176.600 -0.148 0.000 0.953 174 K CA -0.532 55.724 56.287 -0.053 0.000 0.863 174 K CB 1.856 34.334 32.500 -0.036 0.000 1.111 174 K HN 0.518 nan 8.250 nan 0.000 0.431 175 T N 1.278 115.702 114.554 -0.216 0.000 2.855 175 T HA 0.367 4.468 4.350 -0.416 0.000 0.281 175 T C -0.278 174.154 174.700 -0.448 0.000 1.007 175 T CA -0.559 61.299 62.100 -0.404 0.000 1.009 175 T CB 1.630 70.079 68.868 -0.699 0.000 0.983 175 T HN 0.293 nan 8.240 nan 0.000 0.455 176 T N 3.039 117.364 114.554 -0.381 0.000 2.786 176 T HA 0.490 4.590 4.350 -0.416 0.000 0.283 176 T C -1.125 173.449 174.700 -0.209 0.000 0.992 176 T CA -0.507 61.430 62.100 -0.272 0.000 0.954 176 T CB 0.270 69.066 68.868 -0.120 0.000 0.934 176 T HN 0.409 nan 8.240 nan 0.000 0.440 177 Y N 1.940 122.287 120.300 0.078 0.000 2.341 177 Y HA 0.531 4.830 4.550 -0.417 0.000 0.337 177 Y C 0.681 176.716 175.900 0.225 0.000 1.014 177 Y CA -0.982 57.281 58.100 0.271 0.000 1.111 177 Y CB 1.313 39.940 38.460 0.278 0.000 1.194 177 Y HN 0.340 nan 8.280 nan 0.000 0.462 178 K N 2.544 123.247 120.400 0.505 0.000 2.604 178 K HA 0.661 4.731 4.320 -0.416 0.000 0.247 178 K C -0.746 176.044 176.600 0.317 0.000 0.956 178 K CA -0.677 55.815 56.287 0.341 0.000 0.896 178 K CB 1.693 34.301 32.500 0.181 0.000 1.131 178 K HN 0.776 nan 8.250 nan 0.000 0.440 179 A N 2.454 125.407 122.820 0.221 0.000 2.445 179 A HA 0.086 4.157 4.320 -0.416 0.000 0.242 179 A C 0.493 178.059 177.584 -0.031 0.000 1.075 179 A CA 0.055 52.058 52.037 -0.056 0.000 0.777 179 A CB 0.270 19.002 19.000 -0.447 0.000 1.013 179 A HN 0.791 nan 8.150 nan 0.000 0.493 180 K N 0.298 120.658 120.400 -0.068 0.000 2.444 180 K HA 0.038 4.109 4.320 -0.416 0.000 0.193 180 K C 0.301 176.860 176.600 -0.069 0.000 1.024 180 K CA 0.776 57.029 56.287 -0.056 0.000 1.077 180 K CB -0.060 32.402 32.500 -0.064 0.000 0.833 180 K HN 0.785 nan 8.250 nan 0.000 0.517 181 K N -1.806 118.534 120.400 -0.100 0.000 2.499 181 K HA 0.338 4.409 4.320 -0.416 0.000 0.277 181 K C -0.802 175.734 176.600 -0.107 0.000 1.025 181 K CA -0.996 55.238 56.287 -0.089 0.000 0.900 181 K CB 1.356 33.803 32.500 -0.088 0.000 1.494 181 K HN -0.322 nan 8.250 nan 0.000 0.442 182 V N 2.194 122.059 119.914 -0.082 0.000 2.479 182 V HA 0.224 4.094 4.120 -0.416 0.000 0.281 182 V C 0.146 176.170 176.094 -0.116 0.000 1.031 182 V CA -0.246 62.007 62.300 -0.079 0.000 1.038 182 V CB 0.351 32.145 31.823 -0.048 0.000 0.981 182 V HN 0.576 nan 8.190 nan 0.000 0.478 183 V N 2.697 122.518 119.914 -0.154 0.000 3.126 183 V HA 0.701 4.572 4.120 -0.416 0.000 0.314 183 V C -0.465 175.558 176.094 -0.117 0.000 1.138 183 V CA -1.265 60.918 62.300 -0.195 0.000 1.034 183 V CB 1.948 33.531 31.823 -0.400 0.000 1.075 183 V HN 0.642 nan 8.190 nan 0.000 0.442 184 Q N 1.166 120.903 119.800 -0.104 0.000 2.313 184 Q HA 0.464 4.555 4.340 -0.416 0.000 0.266 184 Q C -0.887 175.113 176.000 -0.001 0.000 0.989 184 Q CA 0.224 55.997 55.803 -0.050 0.000 0.890 184 Q CB 0.654 29.359 28.738 -0.055 0.000 1.200 184 Q HN 0.764 nan 8.270 nan 0.000 0.396 185 L N 7.576 128.816 121.223 0.028 0.000 2.290 185 L HA 0.460 4.551 4.340 -0.416 0.000 0.284 185 L C -1.807 175.068 176.870 0.007 0.000 1.078 185 L CA -1.959 52.909 54.840 0.047 0.000 0.815 185 L CB 0.903 42.977 42.059 0.026 0.000 1.162 185 L HN 0.669 nan 8.230 nan 0.000 0.435 186 P HA 0.168 nan 4.420 nan 0.000 0.276 186 P C -0.997 176.331 177.300 0.046 0.000 1.244 186 P CA -0.582 62.514 63.100 -0.005 0.000 0.801 186 P CB 0.989 32.676 31.700 -0.021 0.000 1.006 187 D N -0.291 120.147 120.400 0.063 0.000 2.398 187 D HA 0.060 4.450 4.640 -0.416 0.000 0.247 187 D C -0.059 176.349 176.300 0.180 0.000 1.227 187 D CA 0.061 54.125 54.000 0.107 0.000 0.980 187 D CB 0.011 40.864 40.800 0.088 0.000 1.106 187 D HN 0.334 nan 8.370 nan 0.000 0.493 188 Y N 1.860 122.174 120.300 0.023 0.000 2.721 188 Y HA -0.027 4.268 4.550 -0.425 0.000 0.329 188 Y C 0.810 176.620 175.900 -0.150 0.000 1.211 188 Y CA 0.911 58.964 58.100 -0.079 0.000 1.512 188 Y CB -0.028 38.359 38.460 -0.122 0.000 1.249 188 Y HN 0.342 nan 8.280 nan 0.000 0.549 189 H N 3.512 122.161 119.070 -0.701 0.000 2.928 189 H HA 0.485 4.787 4.556 -0.424 0.000 0.285 189 H C -1.996 172.673 175.328 -1.098 0.000 1.438 189 H CA -1.293 54.312 56.048 -0.740 0.000 1.176 189 H CB 0.820 30.418 29.762 -0.275 0.000 1.864 189 H HN 0.488 nan 8.280 nan 0.000 0.567 190 F N -0.408 119.325 119.950 -0.363 0.000 2.588 190 F HA 0.569 4.904 4.527 -0.321 0.000 0.314 190 F C -0.461 175.077 175.800 -0.437 0.000 1.069 190 F CA -1.073 56.623 58.000 -0.506 0.000 0.931 190 F CB 2.542 41.112 39.000 -0.717 0.000 1.260 190 F HN 0.266 nan 8.300 nan 0.000 0.465 191 V N 1.624 121.467 119.914 -0.119 0.000 2.443 191 V HA 0.301 4.172 4.120 -0.416 0.000 0.293 191 V C -1.049 174.954 176.094 -0.151 0.000 1.021 191 V CA -0.865 61.318 62.300 -0.194 0.000 0.848 191 V CB 1.600 33.248 31.823 -0.292 0.000 0.998 191 V HN 0.593 nan 8.190 nan 0.000 0.424 192 D N 3.627 123.985 120.400 -0.069 0.000 2.351 192 D HA 0.352 4.742 4.640 -0.416 0.000 0.251 192 D C -0.128 176.047 176.300 -0.208 0.000 1.137 192 D CA 0.231 54.217 54.000 -0.023 0.000 0.879 192 D CB 0.541 41.373 40.800 0.054 0.000 1.181 192 D HN 0.497 nan 8.370 nan 0.000 0.448 193 H N 1.270 120.363 119.070 0.037 0.000 2.622 193 H HA 0.354 4.663 4.556 -0.411 0.000 0.363 193 H C -0.714 174.718 175.328 0.173 0.000 1.151 193 H CA -0.472 55.611 56.048 0.059 0.000 1.184 193 H CB 1.974 31.738 29.762 0.004 0.000 1.643 193 H HN 0.384 nan 8.280 nan 0.000 0.531 194 H N 1.877 121.078 119.070 0.219 0.000 3.240 194 H HA 0.301 4.612 4.556 -0.408 0.000 0.326 194 H C -1.432 174.027 175.328 0.218 0.000 1.015 194 H CA -0.459 55.710 56.048 0.203 0.000 1.504 194 H CB 0.376 30.252 29.762 0.190 0.000 1.754 194 H HN 0.573 nan 8.280 nan 0.000 0.505 195 I N 3.866 124.570 120.570 0.223 0.000 2.392 195 I HA 0.391 4.311 4.170 -0.416 0.000 0.295 195 I C -0.850 175.323 176.117 0.093 0.000 0.985 195 I CA -0.261 61.130 61.300 0.153 0.000 1.221 195 I CB 0.738 38.861 38.000 0.204 0.000 1.366 195 I HN 0.628 nan 8.210 nan 0.000 0.467 196 E N 7.270 127.516 120.200 0.077 0.000 2.290 196 E HA 0.387 4.488 4.350 -0.416 0.000 0.274 196 E C -1.204 175.487 176.600 0.153 0.000 0.889 196 E CA -0.663 55.775 56.400 0.064 0.000 0.760 196 E CB 2.622 32.260 29.700 -0.103 0.000 1.206 196 E HN 0.510 nan 8.360 nan 0.000 0.419 197 I N 3.907 124.585 120.570 0.180 0.000 2.363 197 I HA 0.040 3.960 4.170 -0.416 0.000 0.292 197 I C 1.305 177.495 176.117 0.121 0.000 1.075 197 I CA -0.107 61.306 61.300 0.189 0.000 1.333 197 I CB 0.422 38.557 38.000 0.225 0.000 1.415 197 I HN 0.342 nan 8.210 nan 0.000 0.502 198 K N 3.738 124.181 120.400 0.072 0.000 2.186 198 K HA 0.085 4.156 4.320 -0.416 0.000 0.202 198 K C 0.524 177.115 176.600 -0.016 0.000 1.052 198 K CA 0.544 56.808 56.287 -0.039 0.000 0.965 198 K CB 0.188 32.552 32.500 -0.226 0.000 0.746 198 K HN 0.741 nan 8.250 nan 0.000 0.457 199 S N 0.011 115.721 115.700 0.018 0.000 2.547 199 S HA 0.556 4.776 4.470 -0.416 0.000 0.270 199 S C -1.098 173.475 174.600 -0.045 0.000 1.150 199 S CA -1.024 57.135 58.200 -0.069 0.000 0.850 199 S CB 1.624 64.767 63.200 -0.095 0.000 1.118 199 S HN 0.448 nan 8.310 nan 0.000 0.461 200 H N -1.467 117.471 119.070 -0.219 0.000 3.068 200 H HA 0.686 4.992 4.556 -0.416 0.000 0.342 200 H C -1.467 173.648 175.328 -0.355 0.000 1.284 200 H CA -0.841 54.995 56.048 -0.354 0.000 1.181 200 H CB 0.231 29.605 29.762 -0.647 0.000 1.898 200 H HN 0.628 nan 8.280 nan 0.000 0.540 201 D N 0.530 120.787 120.400 -0.238 0.000 2.433 201 D HA 0.101 4.491 4.640 -0.416 0.000 0.255 201 D C 1.153 177.346 176.300 -0.179 0.000 1.226 201 D CA -0.824 53.051 54.000 -0.208 0.000 1.015 201 D CB 1.037 41.760 40.800 -0.129 0.000 1.091 201 D HN 0.707 nan 8.370 nan 0.000 0.527 202 K N -0.870 119.454 120.400 -0.127 0.000 2.074 202 K HA -0.230 3.840 4.320 -0.416 0.000 0.209 202 K C 1.407 177.986 176.600 -0.036 0.000 1.048 202 K CA 2.284 58.526 56.287 -0.076 0.000 0.926 202 K CB -0.503 31.966 32.500 -0.052 0.000 0.713 202 K HN 0.637 nan 8.250 nan 0.000 0.444 203 D N -1.968 118.420 120.400 -0.021 0.000 2.402 203 D HA 0.095 4.485 4.640 -0.416 0.000 0.216 203 D C -0.304 176.086 176.300 0.150 0.000 1.128 203 D CA -0.163 53.877 54.000 0.066 0.000 0.833 203 D CB -0.377 40.435 40.800 0.021 0.000 0.971 203 D HN 0.395 nan 8.370 nan 0.000 0.503 204 Y N -0.672 119.571 120.300 -0.095 0.000 4.490 204 Y HA -0.333 3.967 4.550 -0.417 0.000 0.233 204 Y C 2.369 178.167 175.900 -0.171 0.000 1.101 204 Y CA 0.726 58.686 58.100 -0.234 0.000 2.010 204 Y CB -2.668 35.563 38.460 -0.381 0.000 1.622 204 Y HN 0.423 nan 8.280 nan 0.000 0.675 205 S N -1.336 114.374 115.700 0.016 0.000 2.423 205 S HA -0.011 4.209 4.470 -0.416 0.000 0.231 205 S C 0.544 175.148 174.600 0.006 0.000 1.014 205 S CA 0.932 59.152 58.200 0.034 0.000 0.965 205 S CB 0.187 63.398 63.200 0.020 0.000 0.785 205 S HN 0.474 nan 8.310 nan 0.000 0.495 206 N N 0.821 119.491 118.700 -0.051 0.000 2.346 206 N HA 0.559 5.050 4.740 -0.416 0.000 0.289 206 N C -1.844 173.600 175.510 -0.110 0.000 1.027 206 N CA -0.287 52.726 53.050 -0.063 0.000 0.864 206 N CB 2.417 40.870 38.487 -0.057 0.000 1.370 206 N HN 0.014 nan 8.380 nan 0.000 0.481 207 V N 2.183 122.036 119.914 -0.103 0.000 2.686 207 V HA 0.325 4.196 4.120 -0.416 0.000 0.306 207 V C -0.158 175.921 176.094 -0.024 0.000 1.065 207 V CA -0.992 61.245 62.300 -0.106 0.000 0.894 207 V CB 2.365 34.026 31.823 -0.270 0.000 1.004 207 V HN 0.627 nan 8.190 nan 0.000 0.424 208 N N 4.132 122.846 118.700 0.024 0.000 2.437 208 N HA 0.481 4.971 4.740 -0.416 0.000 0.259 208 N C -1.513 174.103 175.510 0.177 0.000 0.983 208 N CA -0.441 52.657 53.050 0.081 0.000 0.937 208 N CB 1.548 40.092 38.487 0.094 0.000 1.122 208 N HN 0.531 nan 8.380 nan 0.000 0.499 209 L N 4.621 125.945 121.223 0.168 0.000 2.341 209 L HA 0.463 4.554 4.340 -0.416 0.000 0.278 209 L C -1.069 175.911 176.870 0.184 0.000 1.005 209 L CA -0.568 54.408 54.840 0.227 0.000 0.818 209 L CB 1.419 43.609 42.059 0.218 0.000 1.259 209 L HN 0.583 nan 8.230 nan 0.000 0.418 210 H N 3.650 122.766 119.070 0.076 0.000 2.622 210 H HA 0.502 4.807 4.556 -0.418 0.000 0.363 210 H C -1.272 174.099 175.328 0.072 0.000 1.151 210 H CA -0.781 55.297 56.048 0.051 0.000 1.184 210 H CB 2.639 32.416 29.762 0.024 0.000 1.643 210 H HN 0.564 nan 8.280 nan 0.000 0.531 211 E N 1.718 122.017 120.200 0.165 0.000 2.308 211 E HA 0.153 4.254 4.350 -0.416 0.000 0.275 211 E C -1.754 174.972 176.600 0.210 0.000 0.890 211 E CA -0.714 55.792 56.400 0.178 0.000 0.754 211 E CB 2.551 32.353 29.700 0.170 0.000 1.207 211 E HN 0.623 nan 8.360 nan 0.000 0.426 212 H N 1.677 120.826 119.070 0.132 0.000 2.529 212 H HA 0.742 5.043 4.556 -0.425 0.000 0.348 212 H C -1.736 173.654 175.328 0.104 0.000 1.079 212 H CA -0.231 55.888 56.048 0.119 0.000 1.198 212 H CB 1.667 31.503 29.762 0.123 0.000 1.521 212 H HN 0.503 nan 8.280 nan 0.000 0.514 213 A N 4.392 126.914 122.820 -0.496 0.000 2.455 213 A HA 0.572 4.643 4.320 -0.416 0.000 0.300 213 A C -1.242 176.045 177.584 -0.495 0.000 1.040 213 A CA -0.783 50.982 52.037 -0.453 0.000 0.697 213 A CB 1.473 20.271 19.000 -0.336 0.000 1.265 213 A HN 0.796 nan 8.150 nan 0.000 0.407 214 E N 0.830 120.806 120.200 -0.373 0.000 2.275 214 E HA 0.562 4.662 4.350 -0.416 0.000 0.270 214 E C -0.506 175.986 176.600 -0.180 0.000 0.882 214 E CA -0.778 55.485 56.400 -0.228 0.000 0.758 214 E CB 2.337 31.977 29.700 -0.101 0.000 1.195 214 E HN 0.896 nan 8.360 nan 0.000 0.419 215 A N 3.475 126.113 122.820 -0.304 0.000 2.316 215 A HA 0.541 4.611 4.320 -0.416 0.000 0.284 215 A C -0.478 177.081 177.584 -0.043 0.000 1.115 215 A CA -0.308 51.516 52.037 -0.355 0.000 0.812 215 A CB 0.389 18.749 19.000 -1.067 0.000 1.064 215 A HN 0.751 nan 8.150 nan 0.000 0.489 216 H N -0.797 118.278 119.070 0.009 0.000 3.017 216 H HA 0.796 5.293 4.556 -0.099 0.000 0.346 216 H C -0.889 174.610 175.328 0.286 0.000 1.286 216 H CA -0.180 55.932 56.048 0.106 0.000 1.120 216 H CB 1.162 30.972 29.762 0.080 0.000 1.860 216 H HN 0.940 nan 8.280 nan 0.000 0.542 217 S N 0.000 115.904 115.700 0.341 0.000 2.498 217 S HA 0.000 4.221 4.470 -0.416 0.000 0.327 217 S CA 0.000 58.413 58.200 0.355 0.000 1.107 217 S CB 0.000 63.319 63.200 0.199 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517