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 3e47_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.362 176.300 0.104 0.000 1.140 -1 M CA 0.000 55.372 55.300 0.121 0.000 0.988 -1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 I N 1.145 121.612 120.570 -0.173 0.000 2.428 2 I HA 0.364 4.534 4.170 0.000 0.000 0.289 2 I C 0.163 176.184 176.117 -0.160 0.000 1.019 2 I CA -0.400 60.753 61.300 -0.246 0.000 1.351 2 I CB 0.354 37.996 38.000 -0.595 0.000 1.412 2 I HN 0.314 nan 8.210 nan 0.000 0.513 3 I N 7.741 128.259 120.570 -0.086 0.000 2.540 3 I HA 0.362 4.532 4.170 0.000 0.000 0.280 3 I C -0.407 175.691 176.117 -0.033 0.000 1.083 3 I CA -0.192 61.082 61.300 -0.042 0.000 1.080 3 I CB 1.444 39.479 38.000 0.059 0.000 1.205 3 I HN 0.336 nan 8.210 nan 0.000 0.459 4 L N 4.360 125.549 121.223 -0.057 0.000 2.319 4 L HA 0.956 5.296 4.340 0.000 0.000 0.267 4 L C 0.292 177.155 176.870 -0.011 0.000 1.011 4 L CA -0.651 54.175 54.840 -0.023 0.000 0.818 4 L CB 2.605 44.644 42.059 -0.033 0.000 1.316 4 L HN 0.633 nan 8.230 nan 0.000 0.432 5 G N 1.679 110.496 108.800 0.028 0.000 2.766 5 G HA2 0.627 4.587 3.960 0.000 0.000 0.297 5 G HA3 0.627 4.587 3.960 0.000 0.000 0.297 5 G C -2.167 172.771 174.900 0.063 0.000 1.431 5 G CA -0.286 44.830 45.100 0.026 0.000 1.042 5 G HN 0.482 nan 8.290 nan 0.000 0.542 6 I N 1.030 121.639 120.570 0.065 0.000 2.571 6 I HA 0.639 4.809 4.170 0.000 0.000 0.289 6 I C -0.323 175.858 176.117 0.108 0.000 1.115 6 I CA -1.060 60.305 61.300 0.109 0.000 1.045 6 I CB 1.829 39.913 38.000 0.141 0.000 1.238 6 I HN 0.492 nan 8.210 nan 0.000 0.424 7 R N 7.676 128.243 120.500 0.111 0.000 2.204 7 R HA 0.577 4.917 4.340 0.000 0.000 0.341 7 R C -0.483 175.961 176.300 0.240 0.000 1.035 7 R CA -0.521 55.648 56.100 0.115 0.000 0.887 7 R CB 0.785 31.101 30.300 0.026 0.000 1.114 7 R HN 0.640 nan 8.270 nan 0.000 0.473 8 V N 1.775 121.799 119.914 0.184 0.000 5.209 8 V HA 0.334 4.454 4.120 0.000 0.000 0.273 8 V C 0.028 176.187 176.094 0.108 0.000 1.376 8 V CA -0.605 61.791 62.300 0.158 0.000 0.689 8 V CB -0.030 31.857 31.823 0.108 0.000 1.297 8 V HN 0.701 nan 8.190 nan 0.000 0.391 9 Q N 0.111 119.952 119.800 0.068 0.000 2.296 9 Q HA 0.254 4.594 4.340 0.000 0.000 0.263 9 Q C 0.657 176.715 176.000 0.096 0.000 1.026 9 Q CA 0.650 56.488 55.803 0.058 0.000 0.912 9 Q CB 0.321 29.078 28.738 0.032 0.000 1.198 9 Q HN 0.684 nan 8.270 nan 0.000 0.407 10 K N 1.246 121.599 120.400 -0.079 0.000 6.348 10 K HA -0.361 3.959 4.320 0.000 0.000 0.437 10 K C 0.201 176.736 176.600 -0.109 0.000 0.648 10 K CA 2.370 58.608 56.287 -0.082 0.000 1.392 10 K CB -1.659 30.785 32.500 -0.093 0.000 0.964 10 K HN 0.824 nan 8.250 nan 0.000 0.859 11 S N 0.138 115.953 115.700 0.191 0.000 2.745 11 S HA 0.642 5.112 4.470 0.000 0.000 0.292 11 S C -0.219 174.461 174.600 0.133 0.000 1.133 11 S CA -1.049 57.257 58.200 0.176 0.000 0.998 11 S CB 2.314 65.569 63.200 0.092 0.000 1.087 11 S HN 0.141 nan 8.310 nan 0.000 0.551 12 V N 1.464 121.445 119.914 0.112 0.000 2.604 12 V HA 0.510 4.630 4.120 0.000 0.000 0.305 12 V C -0.563 175.565 176.094 0.057 0.000 1.043 12 V CA -0.767 61.579 62.300 0.077 0.000 0.888 12 V CB 1.427 33.287 31.823 0.061 0.000 0.995 12 V HN 0.809 nan 8.190 nan 0.000 0.429 13 I N 5.197 125.796 120.570 0.049 0.000 2.404 13 I HA 0.516 4.686 4.170 0.000 0.000 0.293 13 I C -0.778 175.339 176.117 0.001 0.000 0.992 13 I CA -0.480 60.836 61.300 0.025 0.000 1.149 13 I CB 1.849 39.870 38.000 0.036 0.000 1.315 13 I HN 0.356 nan 8.210 nan 0.000 0.446 14 L N 5.441 126.646 121.223 -0.029 0.000 2.343 14 L HA 0.629 4.969 4.340 0.000 0.000 0.278 14 L C -0.067 176.740 176.870 -0.105 0.000 0.996 14 L CA -0.559 54.250 54.840 -0.051 0.000 0.831 14 L CB 1.941 43.975 42.059 -0.042 0.000 1.232 14 L HN 0.690 nan 8.230 nan 0.000 0.413 15 A N 2.584 125.329 122.820 -0.125 0.000 2.288 15 A HA 0.835 5.155 4.320 0.000 0.000 0.320 15 A C -0.433 177.048 177.584 -0.172 0.000 1.217 15 A CA -0.377 51.544 52.037 -0.194 0.000 0.840 15 A CB 1.095 19.958 19.000 -0.228 0.000 1.179 15 A HN 0.598 nan 8.150 nan 0.000 0.504 16 S N 1.204 116.796 115.700 -0.179 0.000 2.614 16 S HA 0.528 4.998 4.470 0.000 0.000 0.288 16 S C 0.134 174.643 174.600 -0.151 0.000 1.137 16 S CA -0.446 57.651 58.200 -0.171 0.000 0.992 16 S CB 1.544 64.638 63.200 -0.177 0.000 1.026 16 S HN 1.303 nan 8.310 nan 0.000 0.486 17 S N 2.503 118.096 115.700 -0.179 0.000 2.560 17 S HA 0.156 4.626 4.470 0.000 0.000 0.276 17 S C 0.472 175.077 174.600 0.009 0.000 1.350 17 S CA -0.133 58.015 58.200 -0.086 0.000 1.024 17 S CB 0.335 63.449 63.200 -0.144 0.000 0.864 17 S HN 0.750 nan 8.310 nan 0.000 0.536 18 K N 0.357 120.815 120.400 0.096 0.000 2.355 18 K HA 0.306 4.626 4.320 0.000 0.000 0.198 18 K C 0.568 177.215 176.600 0.078 0.000 1.039 18 K CA 0.215 56.542 56.287 0.067 0.000 1.075 18 K CB 0.488 33.029 32.500 0.068 0.000 0.870 18 K HN 0.710 nan 8.250 nan 0.000 0.540 19 A N 1.445 124.332 122.820 0.112 0.000 2.371 19 A HA 0.417 4.737 4.320 0.000 0.000 0.257 19 A C -0.198 177.432 177.584 0.077 0.000 1.089 19 A CA -0.169 51.925 52.037 0.095 0.000 0.794 19 A CB 0.674 19.747 19.000 0.121 0.000 1.029 19 A HN -0.002 nan 8.150 nan 0.000 0.488 20 V N 2.919 122.870 119.914 0.063 0.000 2.445 20 V HA 0.314 4.434 4.120 0.000 0.000 0.283 20 V C -0.254 175.870 176.094 0.049 0.000 1.014 20 V CA -0.387 61.948 62.300 0.058 0.000 0.852 20 V CB 1.517 33.374 31.823 0.057 0.000 1.021 20 V HN 0.977 nan 8.190 nan 0.000 0.435 21 T N 5.138 119.722 114.554 0.049 0.000 2.829 21 T HA 0.586 4.936 4.350 0.000 0.000 0.282 21 T C -0.103 174.617 174.700 0.034 0.000 0.990 21 T CA -0.734 61.389 62.100 0.039 0.000 1.028 21 T CB 1.337 70.228 68.868 0.039 0.000 0.951 21 T HN 0.340 nan 8.240 nan 0.000 0.460 22 R N 2.253 122.769 120.500 0.028 0.000 2.487 22 R HA 0.516 4.856 4.340 0.000 0.000 0.288 22 R C 0.930 177.241 176.300 0.019 0.000 1.394 22 R CA 0.000 56.114 56.100 0.024 0.000 1.155 22 R CB 0.677 30.991 30.300 0.024 0.000 1.156 22 R HN 1.076 nan 8.270 nan 0.000 0.553 23 G N 2.504 111.314 108.800 0.017 0.000 2.609 23 G HA2 -0.387 3.573 3.960 0.000 0.000 0.288 23 G HA3 -0.387 3.573 3.960 0.000 0.000 0.288 23 G C 0.812 175.719 174.900 0.012 0.000 1.211 23 G CA 0.357 45.465 45.100 0.013 0.000 0.963 23 G HN 0.505 nan 8.290 nan 0.000 0.541 24 I N 1.320 121.895 120.570 0.009 0.000 2.852 24 I HA 0.330 4.500 4.170 0.000 0.000 0.264 24 I C 1.159 177.280 176.117 0.007 0.000 1.179 24 I CA 1.587 62.891 61.300 0.007 0.000 1.480 24 I CB 0.048 38.051 38.000 0.005 0.000 1.111 24 I HN 0.372 nan 8.210 nan 0.000 0.441 25 S N -0.845 114.861 115.700 0.010 0.000 2.726 25 S HA 0.509 4.979 4.470 0.000 0.000 0.308 25 S C -0.623 173.986 174.600 0.015 0.000 1.115 25 S CA -0.591 57.615 58.200 0.010 0.000 0.965 25 S CB 2.374 65.579 63.200 0.009 0.000 1.145 25 S HN -0.152 nan 8.310 nan 0.000 0.532 26 V N 3.043 122.966 119.914 0.015 0.000 2.277 26 V HA 0.233 4.353 4.120 0.000 0.000 0.269 26 V C 1.003 177.110 176.094 0.021 0.000 1.036 26 V CA -0.141 62.171 62.300 0.020 0.000 0.821 26 V CB 0.287 32.121 31.823 0.018 0.000 1.052 26 V HN 0.778 nan 8.190 nan 0.000 0.462 27 L N 2.519 123.757 121.223 0.025 0.000 2.131 27 L HA 0.000 4.340 4.340 0.000 0.000 0.210 27 L C 1.213 178.099 176.870 0.027 0.000 1.092 27 L CA 1.609 56.464 54.840 0.025 0.000 0.759 27 L CB -0.043 42.032 42.059 0.027 0.000 0.903 27 L HN 0.511 nan 8.230 nan 0.000 0.435 28 K N -0.663 119.756 120.400 0.032 0.000 2.527 28 K HA 0.138 4.458 4.320 0.000 0.000 0.260 28 K C -1.181 175.441 176.600 0.037 0.000 0.937 28 K CA -0.398 55.909 56.287 0.033 0.000 0.826 28 K CB 1.739 34.262 32.500 0.037 0.000 1.359 28 K HN -0.126 nan 8.250 nan 0.000 0.434 29 D N -0.096 120.325 120.400 0.034 0.000 2.513 29 D HA 0.019 4.659 4.640 0.000 0.000 0.222 29 D C 0.105 176.430 176.300 0.041 0.000 1.210 29 D CA -0.132 53.891 54.000 0.038 0.000 0.825 29 D CB 0.528 41.344 40.800 0.027 0.000 1.037 29 D HN 0.297 nan 8.370 nan 0.000 0.506 30 S N -0.969 114.754 115.700 0.037 0.000 2.902 30 S HA 0.182 4.652 4.470 0.000 0.000 0.250 30 S C -0.338 174.281 174.600 0.032 0.000 1.046 30 S CA -0.782 57.438 58.200 0.034 0.000 1.069 30 S CB 0.026 63.243 63.200 0.029 0.000 0.967 30 S HN -0.052 nan 8.310 nan 0.000 0.530 31 D N 2.451 122.873 120.400 0.036 0.000 2.390 31 D HA 0.264 4.904 4.640 0.000 0.000 0.249 31 D C -0.742 175.565 176.300 0.011 0.000 1.144 31 D CA 0.454 54.475 54.000 0.035 0.000 0.880 31 D CB 0.854 41.683 40.800 0.048 0.000 1.182 31 D HN 0.193 nan 8.370 nan 0.000 0.451 32 D N 2.993 123.400 120.400 0.012 0.000 2.485 32 D HA 0.105 4.745 4.640 0.000 0.000 0.221 32 D C -0.413 175.845 176.300 -0.070 0.000 1.112 32 D CA -0.434 53.551 54.000 -0.026 0.000 0.911 32 D CB 0.352 41.150 40.800 -0.003 0.000 1.019 32 D HN 0.257 nan 8.370 nan 0.000 0.516 33 K N 2.180 122.464 120.400 -0.193 0.000 3.233 33 K HA 0.132 4.452 4.320 0.000 0.000 0.283 33 K C 0.155 176.167 176.600 -0.980 0.000 1.209 33 K CA -0.009 55.957 56.287 -0.535 0.000 1.197 33 K CB 0.232 32.472 32.500 -0.433 0.000 1.431 33 K HN 0.204 nan 8.250 nan 0.000 0.326 34 T N -0.485 113.767 114.554 -0.503 0.000 2.853 34 T HA 0.449 4.799 4.350 0.000 0.000 0.311 34 T C -1.624 173.131 174.700 0.093 0.000 1.307 34 T CA -0.954 60.984 62.100 -0.270 0.000 1.019 34 T CB 1.176 69.946 68.868 -0.164 0.000 1.264 34 T HN 0.073 nan 8.240 nan 0.000 0.497 35 R N 1.997 122.601 120.500 0.173 0.000 2.771 35 R HA 0.386 4.726 4.340 0.000 0.000 0.274 35 R C -1.063 175.287 176.300 0.083 0.000 0.987 35 R CA -0.777 55.417 56.100 0.156 0.000 0.908 35 R CB 1.889 32.306 30.300 0.196 0.000 1.213 35 R HN 0.742 nan 8.270 nan 0.000 0.468 36 Q N 3.014 122.842 119.800 0.047 0.000 2.360 36 Q HA 0.253 4.593 4.340 0.000 0.000 0.254 36 Q C 0.597 176.604 176.000 0.011 0.000 0.975 36 Q CA -0.151 55.665 55.803 0.021 0.000 0.912 36 Q CB 0.930 29.669 28.738 0.002 0.000 1.212 36 Q HN 0.582 nan 8.270 nan 0.000 0.452 37 L N 1.700 122.929 121.223 0.011 0.000 2.131 37 L HA 0.021 4.361 4.340 0.000 0.000 0.206 37 L C 0.877 177.735 176.870 -0.020 0.000 1.087 37 L CA 0.543 55.375 54.840 -0.015 0.000 0.767 37 L CB -0.214 41.834 42.059 -0.018 0.000 0.917 37 L HN 0.566 nan 8.230 nan 0.000 0.441 38 S N -3.060 112.638 115.700 -0.003 0.000 2.656 38 S HA 0.368 4.838 4.470 0.000 0.000 0.273 38 S C -2.339 172.260 174.600 -0.001 0.000 1.168 38 S CA -1.059 57.144 58.200 0.006 0.000 0.817 38 S CB 1.435 64.646 63.200 0.019 0.000 1.146 38 S HN -0.240 nan 8.310 nan 0.000 0.475 39 P HA -0.109 nan 4.420 nan 0.000 0.220 39 P C 0.154 177.248 177.300 -0.344 0.000 1.144 39 P CA 1.630 64.645 63.100 -0.142 0.000 0.800 39 P CB -0.307 31.329 31.700 -0.106 0.000 0.772 40 H N -2.542 116.535 119.070 0.012 0.000 2.916 40 H HA 0.300 4.856 4.556 0.000 0.000 0.262 40 H C -0.247 175.113 175.328 0.054 0.000 1.178 40 H CA 0.016 56.089 56.048 0.042 0.000 1.090 40 H CB 0.419 30.223 29.762 0.070 0.000 1.657 40 H HN -0.070 nan 8.280 nan 0.000 0.601 41 T N 1.507 116.123 114.554 0.104 0.000 2.841 41 T HA 0.440 4.790 4.350 0.000 0.000 0.285 41 T C -1.138 173.596 174.700 0.058 0.000 0.991 41 T CA -0.547 61.605 62.100 0.087 0.000 0.966 41 T CB 1.812 70.721 68.868 0.068 0.000 0.962 41 T HN 0.000 nan 8.240 nan 0.000 0.438 42 L N 3.540 124.803 121.223 0.066 0.000 2.365 42 L HA 0.796 5.136 4.340 0.000 0.000 0.273 42 L C -0.991 175.924 176.870 0.075 0.000 1.000 42 L CA -0.763 54.109 54.840 0.054 0.000 0.819 42 L CB 1.850 43.928 42.059 0.033 0.000 1.284 42 L HN 0.735 nan 8.230 nan 0.000 0.418 43 M N 3.877 123.530 119.600 0.088 0.000 2.197 43 M HA 0.547 5.027 4.480 0.000 0.000 0.301 43 M C -0.996 175.374 176.300 0.116 0.000 0.987 43 M CA -0.359 55.020 55.300 0.132 0.000 0.921 43 M CB 1.759 34.465 32.600 0.176 0.000 1.569 43 M HN 0.788 nan 8.290 nan 0.000 0.431 44 S N 3.960 119.692 115.700 0.053 0.000 2.608 44 S HA 0.902 5.372 4.470 0.000 0.000 0.291 44 S C -0.812 173.783 174.600 -0.009 0.000 1.146 44 S CA -0.597 57.518 58.200 -0.143 0.000 1.043 44 S CB 1.299 64.427 63.200 -0.120 0.000 1.037 44 S HN 0.610 nan 8.310 nan 0.000 0.520 45 F N -1.831 118.167 119.950 0.079 0.000 2.631 45 F HA 0.935 5.462 4.527 0.000 0.000 0.308 45 F C -0.736 175.090 175.800 0.042 0.000 1.097 45 F CA -1.386 56.660 58.000 0.077 0.000 0.952 45 F CB 1.169 40.227 39.000 0.096 0.000 1.307 45 F HN 0.915 nan 8.300 nan 0.000 0.450 46 A N 1.092 124.064 122.820 0.254 0.000 2.520 46 A HA 1.007 5.327 4.320 0.000 0.000 0.298 46 A C -0.303 177.323 177.584 0.070 0.000 1.051 46 A CA -0.173 51.953 52.037 0.149 0.000 0.690 46 A CB 1.316 20.353 19.000 0.062 0.000 1.281 46 A HN 2.407 nan 8.150 nan 0.000 0.402 47 G N 0.085 108.918 108.800 0.055 0.000 2.398 47 G HA2 0.453 4.413 3.960 0.000 0.000 0.251 47 G HA3 0.453 4.413 3.960 0.000 0.000 0.251 47 G C -0.865 174.032 174.900 -0.006 0.000 1.277 47 G CA -0.117 44.971 45.100 -0.021 0.000 0.927 47 G HN 1.149 nan 8.290 nan 0.000 0.477 48 E N 1.095 121.273 120.200 -0.037 0.000 2.529 48 E HA 0.436 4.786 4.350 0.000 0.000 0.259 48 E C 1.596 178.206 176.600 0.016 0.000 0.966 48 E CA 1.378 57.768 56.400 -0.018 0.000 0.937 48 E CB 0.872 30.556 29.700 -0.027 0.000 0.923 48 E HN 1.485 nan 8.360 nan 0.000 0.468 49 A N 4.510 127.342 122.820 0.020 0.000 1.887 49 A HA -0.322 3.998 4.320 0.000 0.000 0.225 49 A C 1.937 179.543 177.584 0.036 0.000 1.464 49 A CA 2.871 54.927 52.037 0.031 0.000 0.717 49 A CB -1.576 17.439 19.000 0.025 0.000 0.848 49 A HN 0.788 nan 8.150 nan 0.000 0.477 50 G N -1.751 107.070 108.800 0.035 0.000 2.441 50 G HA2 0.007 3.967 3.960 0.000 0.000 0.212 50 G HA3 0.007 3.967 3.960 0.000 0.000 0.212 50 G C 1.043 175.976 174.900 0.055 0.000 1.164 50 G CA 1.091 46.216 45.100 0.041 0.000 0.811 50 G HN 0.478 nan 8.290 nan 0.000 0.535 51 D N 0.638 121.090 120.400 0.087 0.000 2.149 51 D HA -0.168 4.472 4.640 0.000 0.000 0.194 51 D C 2.407 178.726 176.300 0.032 0.000 1.001 51 D CA 1.611 55.708 54.000 0.163 0.000 0.849 51 D CB -0.908 40.015 40.800 0.205 0.000 0.939 51 D HN 0.237 nan 8.370 nan 0.000 0.449 52 T N 0.325 114.869 114.554 -0.018 0.000 2.536 52 T HA -0.207 4.143 4.350 0.000 0.000 0.263 52 T C 2.089 176.543 174.700 -0.410 0.000 1.115 52 T CA 2.326 64.357 62.100 -0.115 0.000 1.180 52 T CB -0.501 68.387 68.868 0.034 0.000 0.864 52 T HN -0.033 nan 8.240 nan 0.000 0.419 53 V N 1.797 121.529 119.914 -0.305 0.000 2.358 53 V HA -0.128 3.992 4.120 0.000 0.000 0.246 53 V C 2.906 178.862 176.094 -0.230 0.000 1.047 53 V CA 1.732 63.816 62.300 -0.360 0.000 1.035 53 V CB -0.688 31.077 31.823 -0.097 0.000 0.658 53 V HN 0.487 nan 8.190 nan 0.000 0.452 54 Q N -0.775 118.972 119.800 -0.089 0.000 2.077 54 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 54 Q C 2.153 178.124 176.000 -0.048 0.000 0.989 54 Q CA 2.352 58.148 55.803 -0.011 0.000 0.853 54 Q CB -0.540 28.256 28.738 0.096 0.000 0.907 54 Q HN 0.696 nan 8.270 nan 0.000 0.418 55 F N 0.829 120.579 119.950 -0.333 0.000 2.075 55 F HA -0.219 4.308 4.527 0.000 0.000 0.297 55 F C 2.288 177.949 175.800 -0.231 0.000 1.113 55 F CA 1.520 59.243 58.000 -0.463 0.000 1.218 55 F CB -0.267 38.327 39.000 -0.676 0.000 0.984 55 F HN 0.074 nan 8.300 nan 0.000 0.472 56 A N 0.210 122.840 122.820 -0.317 0.000 1.892 56 A HA -0.277 4.043 4.320 0.000 0.000 0.218 56 A C 2.095 179.542 177.584 -0.229 0.000 1.188 56 A CA 2.185 54.022 52.037 -0.334 0.000 0.631 56 A CB -1.079 17.564 19.000 -0.595 0.000 0.822 56 A HN 0.597 nan 8.150 nan 0.000 0.447 57 E N -1.938 118.162 120.200 -0.167 0.000 2.153 57 E HA -0.196 4.154 4.350 0.000 0.000 0.194 57 E C 1.869 178.440 176.600 -0.048 0.000 0.988 57 E CA 1.337 57.694 56.400 -0.072 0.000 0.811 57 E CB -0.278 29.405 29.700 -0.029 0.000 0.746 57 E HN 0.816 nan 8.360 nan 0.000 0.466 58 Y N 1.420 121.602 120.300 -0.197 0.000 2.200 58 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 58 Y C 1.960 177.754 175.900 -0.176 0.000 1.137 58 Y CA 1.127 59.130 58.100 -0.162 0.000 1.163 58 Y CB -0.132 38.221 38.460 -0.178 0.000 0.988 58 Y HN -0.052 nan 8.280 nan 0.000 0.518 59 I N 0.919 121.195 120.570 -0.490 0.000 2.252 59 I HA -0.303 3.867 4.170 0.000 0.000 0.245 59 I C 2.491 178.442 176.117 -0.276 0.000 1.102 59 I CA 1.722 62.751 61.300 -0.452 0.000 1.385 59 I CB -1.389 36.332 38.000 -0.464 0.000 1.064 59 I HN 0.439 nan 8.210 nan 0.000 0.414 60 Q N 1.036 120.719 119.800 -0.196 0.000 2.020 60 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 60 Q C 2.330 178.255 176.000 -0.124 0.000 0.982 60 Q CA 2.330 58.062 55.803 -0.120 0.000 0.838 60 Q CB -0.042 28.660 28.738 -0.061 0.000 0.899 60 Q HN 0.451 nan 8.270 nan 0.000 0.423 61 A N 0.820 123.569 122.820 -0.117 0.000 1.948 61 A HA -0.266 4.054 4.320 0.000 0.000 0.220 61 A C 1.717 179.227 177.584 -0.123 0.000 1.177 61 A CA 2.013 53.999 52.037 -0.086 0.000 0.636 61 A CB -0.809 18.168 19.000 -0.039 0.000 0.815 61 A HN 0.548 nan 8.150 nan 0.000 0.449 62 N N -0.312 118.255 118.700 -0.222 0.000 2.216 62 N HA -0.047 4.693 4.740 0.000 0.000 0.183 62 N C 1.449 176.798 175.510 -0.268 0.000 1.017 62 N CA 1.281 54.178 53.050 -0.254 0.000 0.861 62 N CB -0.147 38.126 38.487 -0.357 0.000 0.986 62 N HN 0.394 nan 8.380 nan 0.000 0.428 63 I N 1.096 121.497 120.570 -0.281 0.000 2.233 63 I HA -0.171 3.999 4.170 0.000 0.000 0.243 63 I C 1.971 178.043 176.117 -0.075 0.000 1.093 63 I CA 1.215 62.376 61.300 -0.231 0.000 1.380 63 I CB -1.258 36.615 38.000 -0.211 0.000 1.067 63 I HN 0.268 nan 8.210 nan 0.000 0.413 64 Q N 0.214 119.975 119.800 -0.064 0.000 2.096 64 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 64 Q C 2.312 178.309 176.000 -0.004 0.000 0.982 64 Q CA 1.457 57.246 55.803 -0.022 0.000 0.850 64 Q CB -0.332 28.391 28.738 -0.026 0.000 0.901 64 Q HN 0.350 nan 8.270 nan 0.000 0.422 65 L N -0.364 120.848 121.223 -0.019 0.000 2.046 65 L HA -0.205 4.135 4.340 0.000 0.000 0.208 65 L C 2.143 179.015 176.870 0.004 0.000 1.077 65 L CA 1.730 56.562 54.840 -0.012 0.000 0.747 65 L CB -0.609 41.438 42.059 -0.020 0.000 0.896 65 L HN 0.197 nan 8.230 nan 0.000 0.432 66 Y N -0.528 119.705 120.300 -0.110 0.000 2.181 66 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 66 Y C 2.576 178.448 175.900 -0.046 0.000 1.146 66 Y CA 1.863 59.906 58.100 -0.096 0.000 1.164 66 Y CB -0.163 38.203 38.460 -0.157 0.000 0.982 66 Y HN 0.258 nan 8.280 nan 0.000 0.515 67 S N 0.411 116.226 115.700 0.192 0.000 2.356 67 S HA -0.182 4.288 4.470 0.000 0.000 0.223 67 S C 1.910 176.531 174.600 0.036 0.000 1.032 67 S CA 1.374 59.656 58.200 0.137 0.000 1.005 67 S CB -0.381 62.872 63.200 0.089 0.000 0.867 67 S HN 0.405 nan 8.310 nan 0.000 0.449 68 I N 1.601 122.173 120.570 0.003 0.000 2.226 68 I HA -0.116 4.054 4.170 0.000 0.000 0.245 68 I C 2.564 178.650 176.117 -0.052 0.000 1.100 68 I CA 1.242 62.532 61.300 -0.017 0.000 1.374 68 I CB -0.880 37.111 38.000 -0.016 0.000 1.057 68 I HN 0.286 nan 8.210 nan 0.000 0.413 69 R N 0.675 121.113 120.500 -0.103 0.000 2.073 69 R HA -0.201 4.139 4.340 0.000 0.000 0.234 69 R C 1.636 177.833 176.300 -0.172 0.000 1.134 69 R CA 1.694 57.705 56.100 -0.149 0.000 0.952 69 R CB 0.043 30.215 30.300 -0.214 0.000 0.850 69 R HN 0.139 nan 8.270 nan 0.000 0.433 70 E N 0.039 120.099 120.200 -0.233 0.000 2.481 70 E HA -0.001 4.349 4.350 0.000 0.000 0.198 70 E C -0.727 175.867 176.600 -0.010 0.000 1.027 70 E CA 0.287 56.582 56.400 -0.174 0.000 0.900 70 E CB 0.336 29.852 29.700 -0.307 0.000 0.993 70 E HN 0.328 nan 8.360 nan 0.000 0.482 71 D N -0.262 120.150 120.400 0.020 0.000 2.697 71 D HA -0.280 4.360 4.640 0.000 0.000 0.235 71 D C -1.257 175.162 176.300 0.199 0.000 1.167 71 D CA 0.648 54.694 54.000 0.077 0.000 0.656 71 D CB -0.742 40.087 40.800 0.049 0.000 1.025 71 D HN 0.209 nan 8.370 nan 0.000 0.419 72 Y N -0.319 120.001 120.300 0.035 0.000 2.624 72 Y HA 0.410 4.960 4.550 0.000 0.000 0.334 72 Y C -1.302 174.668 175.900 0.116 0.000 1.155 72 Y CA -1.159 56.984 58.100 0.071 0.000 1.046 72 Y CB 1.573 40.084 38.460 0.085 0.000 1.316 72 Y HN 0.025 nan 8.280 nan 0.000 0.457 73 E N 4.450 124.489 120.200 -0.268 0.000 2.114 73 E HA 0.390 4.740 4.350 0.000 0.000 0.266 73 E C -1.199 175.317 176.600 -0.141 0.000 0.896 73 E CA -0.531 55.791 56.400 -0.130 0.000 0.750 73 E CB 0.801 30.418 29.700 -0.138 0.000 1.121 73 E HN 0.709 nan 8.360 nan 0.000 0.413 74 L N 3.078 124.282 121.223 -0.031 0.000 2.529 74 L HA -0.031 4.309 4.340 0.000 0.000 0.287 74 L C 0.857 177.682 176.870 -0.075 0.000 1.241 74 L CA 0.240 55.029 54.840 -0.085 0.000 0.857 74 L CB 0.444 42.309 42.059 -0.324 0.000 1.113 74 L HN 0.622 nan 8.230 nan 0.000 0.504 75 S N 2.175 117.853 115.700 -0.038 0.000 2.584 75 S HA 0.172 4.642 4.470 0.000 0.000 0.270 75 S C -1.836 172.758 174.600 -0.010 0.000 1.346 75 S CA -1.114 57.073 58.200 -0.021 0.000 1.018 75 S CB 0.985 64.188 63.200 0.005 0.000 0.899 75 S HN 0.422 nan 8.310 nan 0.000 0.542 76 P HA -0.156 nan 4.420 nan 0.000 0.215 76 P C 1.877 179.219 177.300 0.070 0.000 1.157 76 P CA 0.948 64.114 63.100 0.110 0.000 0.868 76 P CB -0.034 31.784 31.700 0.198 0.000 0.788 77 Q N -0.028 119.826 119.800 0.090 0.000 2.112 77 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 77 Q C 1.991 177.886 176.000 -0.174 0.000 0.987 77 Q CA 2.500 58.248 55.803 -0.092 0.000 0.858 77 Q CB -0.962 27.799 28.738 0.037 0.000 0.905 77 Q HN 0.134 nan 8.270 nan 0.000 0.420 78 A N -0.203 122.563 122.820 -0.090 0.000 1.855 78 A HA -0.113 4.207 4.320 0.000 0.000 0.215 78 A C 2.408 179.934 177.584 -0.097 0.000 1.191 78 A CA 1.646 53.626 52.037 -0.095 0.000 0.613 78 A CB -0.918 18.020 19.000 -0.103 0.000 0.829 78 A HN 0.246 nan 8.150 nan 0.000 0.442 79 V N 1.211 121.059 119.914 -0.110 0.000 2.317 79 V HA -0.304 3.816 4.120 0.000 0.000 0.251 79 V C 3.054 179.145 176.094 -0.004 0.000 1.065 79 V CA 2.619 64.871 62.300 -0.079 0.000 1.049 79 V CB -1.062 30.720 31.823 -0.068 0.000 0.651 79 V HN 0.848 nan 8.190 nan 0.000 0.450 80 S N -0.796 114.836 115.700 -0.113 0.000 2.383 80 S HA -0.172 4.298 4.470 0.000 0.000 0.227 80 S C 2.043 176.573 174.600 -0.118 0.000 1.026 80 S CA 1.621 59.722 58.200 -0.164 0.000 0.981 80 S CB -0.451 62.420 63.200 -0.547 0.000 0.818 80 S HN 0.493 nan 8.310 nan 0.000 0.472 81 S N 1.035 116.656 115.700 -0.132 0.000 2.399 81 S HA 0.056 4.526 4.470 0.000 0.000 0.231 81 S C 1.273 175.879 174.600 0.009 0.000 1.022 81 S CA 1.183 59.341 58.200 -0.071 0.000 0.983 81 S CB -0.603 62.559 63.200 -0.064 0.000 0.803 81 S HN 0.654 nan 8.310 nan 0.000 0.480 82 F N 2.230 122.123 119.950 -0.095 0.000 2.084 82 F HA -0.109 4.418 4.527 0.000 0.000 0.296 82 F C 2.079 177.865 175.800 -0.023 0.000 1.111 82 F CA 1.122 59.080 58.000 -0.069 0.000 1.224 82 F CB -0.443 38.488 39.000 -0.115 0.000 0.991 82 F HN -0.049 nan 8.300 nan 0.000 0.471 83 V N 1.316 121.279 119.914 0.082 0.000 2.407 83 V HA -0.291 3.829 4.120 0.000 0.000 0.248 83 V C 2.599 178.722 176.094 0.048 0.000 1.055 83 V CA 2.228 64.565 62.300 0.062 0.000 1.049 83 V CB -0.856 31.069 31.823 0.170 0.000 0.662 83 V HN 0.353 nan 8.190 nan 0.000 0.455 84 R N -0.232 120.269 120.500 0.001 0.000 2.066 84 R HA -0.215 4.125 4.340 0.000 0.000 0.232 84 R C 2.468 178.746 176.300 -0.038 0.000 1.131 84 R CA 2.018 58.114 56.100 -0.007 0.000 0.955 84 R CB -0.293 29.990 30.300 -0.029 0.000 0.851 84 R HN 0.591 nan 8.270 nan 0.000 0.432 85 Q N -0.001 119.747 119.800 -0.086 0.000 2.135 85 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 85 Q C 1.671 177.612 176.000 -0.098 0.000 0.981 85 Q CA 1.550 57.293 55.803 -0.100 0.000 0.856 85 Q CB 0.144 28.806 28.738 -0.128 0.000 0.902 85 Q HN 0.302 nan 8.270 nan 0.000 0.425 86 E N 0.380 120.492 120.200 -0.148 0.000 2.051 86 E HA -0.163 4.187 4.350 0.000 0.000 0.192 86 E C 2.107 178.788 176.600 0.135 0.000 0.991 86 E CA 0.917 57.318 56.400 0.002 0.000 0.799 86 E CB -0.232 29.493 29.700 0.042 0.000 0.748 86 E HN 0.437 nan 8.360 nan 0.000 0.449 87 L N 0.352 121.635 121.223 0.100 0.000 2.056 87 L HA -0.116 4.224 4.340 0.000 0.000 0.207 87 L C 2.514 179.369 176.870 -0.024 0.000 1.078 87 L CA 1.044 55.882 54.840 -0.003 0.000 0.749 87 L CB -0.528 41.485 42.059 -0.076 0.000 0.901 87 L HN 0.049 nan 8.230 nan 0.000 0.433 88 A N -0.138 122.663 122.820 -0.032 0.000 2.024 88 A HA -0.164 4.156 4.320 0.000 0.000 0.220 88 A C 1.291 178.854 177.584 -0.035 0.000 1.164 88 A CA 1.047 53.054 52.037 -0.049 0.000 0.643 88 A CB -0.421 18.552 19.000 -0.046 0.000 0.806 88 A HN 0.277 nan 8.150 nan 0.000 0.451 89 K N 0.256 120.650 120.400 -0.010 0.000 2.095 89 K HA 0.254 4.574 4.320 0.000 0.000 0.258 89 K C -0.033 176.563 176.600 -0.007 0.000 1.120 89 K CA -0.150 56.135 56.287 -0.004 0.000 1.026 89 K CB -0.079 32.433 32.500 0.019 0.000 1.256 89 K HN 0.385 nan 8.250 nan 0.000 0.360 90 R N -0.259 120.211 120.500 -0.050 0.000 3.847 90 R HA -0.209 4.131 4.340 0.000 0.000 0.304 90 R C 0.259 176.533 176.300 -0.042 0.000 1.203 90 R CA 0.971 57.045 56.100 -0.043 0.000 0.835 90 R CB -2.043 28.234 30.300 -0.038 0.000 1.253 90 R HN 0.721 nan 8.270 nan 0.000 0.516 91 S N -1.123 114.545 115.700 -0.053 0.000 2.713 91 S HA 0.340 4.810 4.470 0.000 0.000 0.277 91 S C 1.136 175.697 174.600 -0.065 0.000 1.168 91 S CA -0.567 57.595 58.200 -0.063 0.000 0.994 91 S CB 1.941 65.088 63.200 -0.089 0.000 1.054 91 S HN 0.353 nan 8.310 nan 0.000 0.555 92 R N 0.384 120.841 120.500 -0.071 0.000 2.080 92 R HA -0.002 4.338 4.340 0.000 0.000 0.236 92 R C 0.822 177.078 176.300 -0.073 0.000 1.137 92 R CA 1.266 57.327 56.100 -0.064 0.000 0.943 92 R CB -0.051 30.211 30.300 -0.064 0.000 0.846 92 R HN 0.707 nan 8.270 nan 0.000 0.431 93 R N 0.939 121.373 120.500 -0.109 0.000 2.487 93 R HA 0.330 4.670 4.340 0.000 0.000 0.288 93 R C -2.593 173.601 176.300 -0.176 0.000 1.394 93 R CA -1.937 54.092 56.100 -0.118 0.000 1.155 93 R CB 1.574 31.802 30.300 -0.121 0.000 1.156 93 R HN 0.093 nan 8.270 nan 0.000 0.553 94 P HA -0.024 nan 4.420 nan 0.000 0.269 94 P C -1.057 176.201 177.300 -0.070 0.000 1.209 94 P CA 0.030 63.073 63.100 -0.094 0.000 0.776 94 P CB 0.375 32.075 31.700 0.001 0.000 0.876 95 Y N 1.200 121.465 120.300 -0.058 0.000 2.442 95 Y HA 0.072 4.622 4.550 0.000 0.000 0.330 95 Y C 1.317 177.166 175.900 -0.085 0.000 1.129 95 Y CA 0.580 58.615 58.100 -0.108 0.000 1.365 95 Y CB 0.335 38.651 38.460 -0.241 0.000 1.233 95 Y HN 0.270 nan 8.280 nan 0.000 0.529 96 Q N 3.765 123.607 119.800 0.071 0.000 2.834 96 Q HA 0.397 4.737 4.340 0.000 0.000 0.271 96 Q C -1.213 174.715 176.000 -0.119 0.000 1.196 96 Q CA -0.305 55.455 55.803 -0.072 0.000 1.063 96 Q CB 0.689 29.340 28.738 -0.145 0.000 1.265 96 Q HN 0.358 nan 8.270 nan 0.000 0.526 97 V N 1.224 121.067 119.914 -0.119 0.000 2.789 97 V HA 0.445 4.565 4.120 0.000 0.000 0.311 97 V C -0.402 175.606 176.094 -0.142 0.000 1.073 97 V CA -1.030 61.182 62.300 -0.146 0.000 0.921 97 V CB 2.383 34.066 31.823 -0.235 0.000 1.009 97 V HN 0.497 nan 8.190 nan 0.000 0.426 98 N N 1.784 120.391 118.700 -0.156 0.000 2.319 98 N HA 0.822 5.563 4.740 0.000 0.000 0.305 98 N C -0.833 174.608 175.510 -0.114 0.000 1.103 98 N CA -0.312 52.521 53.050 -0.362 0.000 0.815 98 N CB 2.556 40.522 38.487 -0.869 0.000 1.288 98 N HN 0.727 nan 8.380 nan 0.000 0.493 99 V N -1.226 118.737 119.914 0.081 0.000 3.159 99 V HA 0.671 4.791 4.120 0.000 0.000 0.308 99 V C -1.178 175.165 176.094 0.414 0.000 1.190 99 V CA -0.907 61.580 62.300 0.311 0.000 1.037 99 V CB 2.240 34.255 31.823 0.319 0.000 1.060 99 V HN 0.422 nan 8.190 nan 0.000 0.437 100 L N 2.730 124.119 121.223 0.276 0.000 2.385 100 L HA 0.653 4.993 4.340 0.000 0.000 0.273 100 L C -1.080 175.888 176.870 0.165 0.000 0.990 100 L CA -0.477 54.471 54.840 0.180 0.000 0.821 100 L CB 2.060 44.177 42.059 0.096 0.000 1.279 100 L HN 0.613 nan 8.230 nan 0.000 0.412 101 I N 2.370 123.049 120.570 0.182 0.000 2.382 101 I HA 0.461 4.631 4.170 0.000 0.000 0.286 101 I C 0.286 176.500 176.117 0.162 0.000 1.002 101 I CA -0.230 61.181 61.300 0.185 0.000 1.135 101 I CB 1.921 40.056 38.000 0.226 0.000 1.288 101 I HN 0.604 nan 8.210 nan 0.000 0.448 102 G N 3.871 112.736 108.800 0.109 0.000 2.478 102 G HA2 0.752 4.712 3.960 0.000 0.000 0.317 102 G HA3 0.752 4.712 3.960 0.000 0.000 0.317 102 G C -0.606 174.354 174.900 0.099 0.000 1.259 102 G CA -0.630 44.517 45.100 0.077 0.000 0.933 102 G HN 0.778 nan 8.290 nan 0.000 0.478 103 G N -0.236 108.626 108.800 0.103 0.000 2.692 103 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 103 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 103 G C -2.184 172.807 174.900 0.150 0.000 1.423 103 G CA -0.736 44.447 45.100 0.140 0.000 0.843 103 G HN 0.584 nan 8.290 nan 0.000 0.486 104 Y N 1.329 121.678 120.300 0.082 0.000 2.334 104 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 104 Y C 0.753 176.658 175.900 0.007 0.000 0.960 104 Y CA -0.543 57.589 58.100 0.054 0.000 1.164 104 Y CB 1.750 40.264 38.460 0.091 0.000 1.155 104 Y HN 0.659 nan 8.280 nan 0.000 0.478 105 D N 2.222 122.440 120.400 -0.304 0.000 2.119 105 D HA -0.098 4.542 4.640 0.000 0.000 0.231 105 D C 0.109 176.277 176.300 -0.220 0.000 0.999 105 D CA 1.293 55.172 54.000 -0.202 0.000 0.915 105 D CB 0.212 40.906 40.800 -0.177 0.000 1.017 105 D HN 0.569 nan 8.370 nan 0.000 0.437 106 N N 0.918 119.523 118.700 -0.158 0.000 2.758 106 N HA 0.130 4.870 4.740 0.000 0.000 0.293 106 N C -0.836 174.504 175.510 -0.284 0.000 1.273 106 N CA 0.145 53.112 53.050 -0.138 0.000 1.022 106 N CB 0.588 39.102 38.487 0.047 0.000 1.334 106 N HN 0.233 nan 8.380 nan 0.000 0.519 107 K N 0.564 120.595 120.400 -0.616 0.000 2.527 107 K HA 0.430 4.750 4.320 0.000 0.000 0.260 107 K C -2.789 173.439 176.600 -0.620 0.000 0.937 107 K CA -1.473 54.541 56.287 -0.455 0.000 0.826 107 K CB 3.157 35.533 32.500 -0.207 0.000 1.359 107 K HN -0.036 nan 8.250 nan 0.000 0.434 108 P HA 0.246 nan 4.420 nan 0.000 0.279 108 P C -1.250 175.974 177.300 -0.126 0.000 1.252 108 P CA -0.338 62.688 63.100 -0.124 0.000 0.811 108 P CB 1.176 32.936 31.700 0.100 0.000 1.035 109 E N 0.339 120.471 120.200 -0.114 0.000 2.308 109 E HA 0.484 4.834 4.350 0.000 0.000 0.275 109 E C -1.419 175.019 176.600 -0.270 0.000 0.890 109 E CA -0.854 55.406 56.400 -0.234 0.000 0.754 109 E CB 2.033 31.585 29.700 -0.247 0.000 1.207 109 E HN 0.225 nan 8.360 nan 0.000 0.426 110 L N 3.200 124.177 121.223 -0.410 0.000 2.349 110 L HA 0.489 4.829 4.340 0.000 0.000 0.278 110 L C -1.976 174.617 176.870 -0.462 0.000 0.996 110 L CA -0.466 54.193 54.840 -0.301 0.000 0.825 110 L CB 0.688 42.645 42.059 -0.169 0.000 1.243 110 L HN 0.432 nan 8.230 nan 0.000 0.412 111 Y N 3.177 123.473 120.300 -0.007 0.000 2.393 111 Y HA 0.581 5.131 4.550 0.000 0.000 0.341 111 Y C -0.154 175.753 175.900 0.011 0.000 0.988 111 Y CA -0.466 57.633 58.100 -0.002 0.000 1.078 111 Y CB 1.841 40.313 38.460 0.021 0.000 1.203 111 Y HN 0.546 nan 8.280 nan 0.000 0.453 112 Q N 4.139 124.036 119.800 0.162 0.000 2.331 112 Q HA 0.728 5.068 4.340 0.000 0.000 0.267 112 Q C -1.708 174.397 176.000 0.176 0.000 1.006 112 Q CA -0.554 55.303 55.803 0.090 0.000 0.818 112 Q CB 1.212 29.905 28.738 -0.075 0.000 1.276 112 Q HN 0.774 nan 8.270 nan 0.000 0.450 113 I N 3.477 124.224 120.570 0.295 0.000 2.512 113 I HA 0.262 4.432 4.170 0.000 0.000 0.287 113 I C -0.752 175.512 176.117 0.245 0.000 1.069 113 I CA -1.055 60.384 61.300 0.233 0.000 1.056 113 I CB 1.809 39.904 38.000 0.158 0.000 1.229 113 I HN 0.646 nan 8.210 nan 0.000 0.429 114 D N 4.425 124.932 120.400 0.179 0.000 2.388 114 D HA 0.074 4.714 4.640 0.000 0.000 0.254 114 D C 0.925 177.251 176.300 0.042 0.000 1.111 114 D CA -0.502 53.551 54.000 0.088 0.000 0.993 114 D CB 0.482 41.378 40.800 0.159 0.000 1.118 114 D HN 0.676 nan 8.370 nan 0.000 0.502 115 Y N -1.415 118.797 120.300 -0.146 0.000 2.465 115 Y HA -0.008 4.542 4.550 0.000 0.000 0.289 115 Y C 1.414 177.255 175.900 -0.100 0.000 1.150 115 Y CA 0.580 58.588 58.100 -0.153 0.000 1.293 115 Y CB -0.366 38.007 38.460 -0.145 0.000 0.977 115 Y HN 0.188 nan 8.280 nan 0.000 0.556 116 L N 0.842 121.679 121.223 -0.644 0.000 2.492 116 L HA 0.226 4.566 4.340 0.000 0.000 0.223 116 L C 1.586 178.309 176.870 -0.245 0.000 1.132 116 L CA 0.792 55.303 54.840 -0.548 0.000 0.850 116 L CB -0.442 41.315 42.059 -0.504 0.000 0.966 116 L HN 0.638 nan 8.230 nan 0.000 0.454 117 G N 0.495 109.203 108.800 -0.153 0.000 2.140 117 G HA2 -0.210 3.750 3.960 0.000 0.000 0.211 117 G HA3 -0.210 3.750 3.960 0.000 0.000 0.211 117 G C 0.114 174.983 174.900 -0.051 0.000 1.013 117 G CA -0.028 45.025 45.100 -0.078 0.000 0.705 117 G HN 0.220 nan 8.290 nan 0.000 0.508 118 T N 0.942 115.472 114.554 -0.039 0.000 2.747 118 T HA 0.503 4.853 4.350 0.000 0.000 0.301 118 T C 0.203 174.922 174.700 0.033 0.000 0.952 118 T CA -0.027 62.067 62.100 -0.010 0.000 0.983 118 T CB 1.675 70.539 68.868 -0.006 0.000 0.930 118 T HN 0.486 nan 8.240 nan 0.000 0.494 119 K N 2.681 123.096 120.400 0.025 0.000 2.156 119 K HA 0.774 5.094 4.320 0.000 0.000 0.254 119 K C -1.368 175.263 176.600 0.051 0.000 0.950 119 K CA -0.767 55.549 56.287 0.049 0.000 0.849 119 K CB 1.651 34.163 32.500 0.019 0.000 1.100 119 K HN 0.387 nan 8.250 nan 0.000 0.434 120 V N 2.161 122.127 119.914 0.085 0.000 3.077 120 V HA 0.286 4.407 4.120 0.000 0.000 0.299 120 V C -1.735 174.419 176.094 0.100 0.000 1.276 120 V CA -0.696 61.640 62.300 0.060 0.000 0.993 120 V CB 2.115 33.935 31.823 -0.004 0.000 1.076 120 V HN 0.960 nan 8.190 nan 0.000 0.434 121 E N 4.568 124.803 120.200 0.059 0.000 2.175 121 E HA 0.715 5.065 4.350 0.000 0.000 0.278 121 E C -1.646 174.851 176.600 -0.172 0.000 0.969 121 E CA -0.429 55.938 56.400 -0.055 0.000 0.796 121 E CB 1.561 31.234 29.700 -0.045 0.000 1.104 121 E HN 0.626 nan 8.360 nan 0.000 0.395 122 L N 3.493 124.563 121.223 -0.255 0.000 2.403 122 L HA 0.416 4.756 4.340 0.000 0.000 0.253 122 L C -2.177 174.481 176.870 -0.354 0.000 1.045 122 L CA -2.009 52.630 54.840 -0.335 0.000 0.845 122 L CB 1.856 43.671 42.059 -0.406 0.000 1.447 122 L HN 0.342 nan 8.230 nan 0.000 0.411 123 P HA -0.015 nan 4.420 nan 0.000 0.217 123 P C -1.281 175.816 177.300 -0.338 0.000 1.154 123 P CA 1.077 63.913 63.100 -0.440 0.000 0.841 123 P CB 0.182 31.424 31.700 -0.763 0.000 0.788 124 Y N -3.641 116.411 120.300 -0.413 0.000 2.519 124 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 124 Y C -0.336 175.439 175.900 -0.208 0.000 1.089 124 Y CA -1.633 56.307 58.100 -0.266 0.000 1.025 124 Y CB 0.748 39.049 38.460 -0.266 0.000 1.318 124 Y HN -0.095 nan 8.280 nan 0.000 0.452 125 G N 0.257 109.078 108.800 0.035 0.000 2.695 125 G HA2 0.898 4.858 3.960 0.000 0.000 0.290 125 G HA3 0.898 4.858 3.960 0.000 0.000 0.290 125 G C -1.996 173.006 174.900 0.171 0.000 1.410 125 G CA -0.650 44.485 45.100 0.059 0.000 0.844 125 G HN 1.398 nan 8.290 nan 0.000 0.478 126 A N -0.000 122.914 122.820 0.157 0.000 2.604 126 A HA 0.763 5.083 4.320 0.000 0.000 0.295 126 A C -1.527 175.987 177.584 -0.117 0.000 1.067 126 A CA -0.689 51.345 52.037 -0.006 0.000 0.683 126 A CB 1.434 20.396 19.000 -0.063 0.000 1.281 126 A HN 0.737 nan 8.150 nan 0.000 0.407 127 H N -0.019 119.060 119.070 0.015 0.000 2.567 127 H HA 0.681 5.237 4.556 0.000 0.000 0.345 127 H C 1.212 176.524 175.328 -0.026 0.000 1.169 127 H CA 0.778 56.830 56.048 0.007 0.000 1.227 127 H CB 1.671 31.447 29.762 0.023 0.000 1.607 127 H HN 1.752 nan 8.280 nan 0.000 0.534 128 G N 0.998 109.868 108.800 0.116 0.000 2.583 128 G HA2 -0.380 3.580 3.960 0.000 0.000 0.292 128 G HA3 -0.380 3.580 3.960 0.000 0.000 0.292 128 G C 0.541 175.411 174.900 -0.050 0.000 1.203 128 G CA 0.932 46.002 45.100 -0.050 0.000 0.987 128 G HN 0.613 nan 8.290 nan 0.000 0.554 129 Y N 1.516 121.907 120.300 0.151 0.000 2.420 129 Y HA 0.148 4.698 4.550 0.000 0.000 0.292 129 Y C 3.325 179.319 175.900 0.158 0.000 1.119 129 Y CA 1.492 59.720 58.100 0.214 0.000 1.229 129 Y CB -0.370 38.179 38.460 0.149 0.000 1.026 129 Y HN 0.374 nan 8.280 nan 0.000 0.554 130 S N 0.028 115.867 115.700 0.231 0.000 2.389 130 S HA -0.289 4.181 4.470 0.000 0.000 0.231 130 S C 2.463 176.969 174.600 -0.158 0.000 1.052 130 S CA 1.459 59.728 58.200 0.115 0.000 1.053 130 S CB -1.058 62.147 63.200 0.008 0.000 0.886 130 S HN 0.690 nan 8.310 nan 0.000 0.456 131 G N 0.778 109.265 108.800 -0.521 0.000 2.446 131 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 131 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 131 G C 1.108 175.438 174.900 -0.949 0.000 1.168 131 G CA 0.846 45.016 45.100 -1.550 0.000 0.771 131 G HN 0.480 nan 8.290 nan 0.000 0.551 132 F N -0.034 119.626 119.950 -0.484 0.000 2.147 132 F HA -0.148 4.379 4.527 0.000 0.000 0.301 132 F C 2.382 177.976 175.800 -0.344 0.000 1.084 132 F CA 1.474 59.246 58.000 -0.380 0.000 1.268 132 F CB -0.392 38.328 39.000 -0.466 0.000 1.009 132 F HN 0.190 nan 8.300 nan 0.000 0.486 133 Y N -1.455 118.900 120.300 0.092 0.000 2.436 133 Y HA -0.003 4.547 4.550 0.000 0.000 0.288 133 Y C 2.485 178.406 175.900 0.035 0.000 1.112 133 Y CA 1.151 59.292 58.100 0.069 0.000 1.220 133 Y CB -0.946 37.554 38.460 0.066 0.000 1.073 133 Y HN 0.056 nan 8.280 nan 0.000 0.552 134 T N -4.228 110.400 114.554 0.123 0.000 3.001 134 T HA 0.054 4.404 4.350 0.000 0.000 0.251 134 T C 1.442 176.280 174.700 0.230 0.000 1.040 134 T CA 0.075 62.250 62.100 0.124 0.000 0.985 134 T CB -0.529 68.398 68.868 0.098 0.000 1.011 134 T HN -0.032 nan 8.240 nan 0.000 0.509 135 F N 3.480 123.464 119.950 0.057 0.000 2.234 135 F HA 0.051 4.578 4.527 0.000 0.000 0.299 135 F C 2.840 178.673 175.800 0.056 0.000 1.087 135 F CA 0.392 58.429 58.000 0.063 0.000 1.340 135 F CB -0.978 38.042 39.000 0.033 0.000 1.031 135 F HN 0.400 nan 8.300 nan 0.000 0.500 136 S N -0.232 115.612 115.700 0.240 0.000 2.428 136 S HA -0.096 4.374 4.470 0.000 0.000 0.230 136 S C 2.097 176.778 174.600 0.135 0.000 1.014 136 S CA 0.663 58.955 58.200 0.154 0.000 0.957 136 S CB -0.816 62.448 63.200 0.108 0.000 0.784 136 S HN 0.360 nan 8.310 nan 0.000 0.499 137 L N 0.722 122.012 121.223 0.112 0.000 2.007 137 L HA 0.027 4.367 4.340 0.000 0.000 0.205 137 L C 2.674 179.577 176.870 0.056 0.000 1.073 137 L CA 1.164 56.041 54.840 0.061 0.000 0.744 137 L CB -0.733 41.317 42.059 -0.016 0.000 0.898 137 L HN 0.292 nan 8.230 nan 0.000 0.435 138 L N -0.281 120.914 121.223 -0.047 0.000 2.012 138 L HA -0.274 4.066 4.340 0.000 0.000 0.210 138 L C 2.296 179.019 176.870 -0.245 0.000 1.073 138 L CA 1.229 55.871 54.840 -0.328 0.000 0.748 138 L CB -0.773 40.794 42.059 -0.821 0.000 0.891 138 L HN 0.294 nan 8.230 nan 0.000 0.431 139 D N -1.202 119.181 120.400 -0.029 0.000 2.158 139 D HA -0.235 4.405 4.640 0.000 0.000 0.197 139 D C 1.983 178.411 176.300 0.214 0.000 0.995 139 D CA 1.458 55.547 54.000 0.148 0.000 0.846 139 D CB -0.112 40.787 40.800 0.166 0.000 0.941 139 D HN 0.389 nan 8.370 nan 0.000 0.456 140 H N -0.200 118.947 119.070 0.128 0.000 2.268 140 H HA -0.032 4.524 4.556 0.000 0.000 0.304 140 H C 1.340 176.769 175.328 0.167 0.000 1.064 140 H CA 1.702 57.852 56.048 0.171 0.000 1.316 140 H CB -0.331 29.597 29.762 0.277 0.000 1.386 140 H HN 0.139 nan 8.280 nan 0.000 0.496 141 H N -1.489 117.582 119.070 0.002 0.000 2.556 141 H HA 0.066 4.622 4.556 0.000 0.000 0.268 141 H C -0.458 174.843 175.328 -0.046 0.000 0.996 141 H CA 0.145 56.144 56.048 -0.082 0.000 1.157 141 H CB -0.756 28.993 29.762 -0.023 0.000 1.355 141 H HN 0.308 nan 8.280 nan 0.000 0.597 142 Y N 1.889 122.180 120.300 -0.014 0.000 2.319 142 Y HA 0.375 4.925 4.550 0.000 0.000 0.328 142 Y C -0.303 175.599 175.900 0.004 0.000 1.133 142 Y CA -0.830 57.250 58.100 -0.034 0.000 1.265 142 Y CB 0.493 38.899 38.460 -0.090 0.000 1.218 142 Y HN -0.082 nan 8.280 nan 0.000 0.508 143 R N 6.693 126.651 120.500 -0.903 0.000 2.533 143 R HA 0.247 4.587 4.340 0.000 0.000 0.288 143 R C -2.363 173.415 176.300 -0.869 0.000 1.039 143 R CA -2.370 53.347 56.100 -0.639 0.000 0.909 143 R CB 1.326 31.439 30.300 -0.311 0.000 1.195 143 R HN 0.448 nan 8.270 nan 0.000 0.438 144 P HA -0.164 nan 4.420 nan 0.000 0.220 144 P C 0.311 177.532 177.300 -0.133 0.000 1.144 144 P CA 1.325 64.305 63.100 -0.201 0.000 0.800 144 P CB 0.285 31.975 31.700 -0.015 0.000 0.772 145 D N -2.594 117.716 120.400 -0.151 0.000 2.427 145 D HA 0.041 4.681 4.640 0.000 0.000 0.224 145 D C 0.355 176.604 176.300 -0.085 0.000 1.157 145 D CA -0.153 53.797 54.000 -0.084 0.000 0.828 145 D CB -0.987 39.775 40.800 -0.063 0.000 0.974 145 D HN 0.111 nan 8.370 nan 0.000 0.498 146 M N 1.084 120.609 119.600 -0.125 0.000 2.249 146 M HA 0.109 4.589 4.480 0.000 0.000 0.340 146 M C 0.913 177.198 176.300 -0.024 0.000 1.166 146 M CA 0.138 55.388 55.300 -0.083 0.000 1.115 146 M CB 0.811 33.353 32.600 -0.097 0.000 1.606 146 M HN 0.081 nan 8.290 nan 0.000 0.448 147 T N -1.110 113.439 114.554 -0.010 0.000 2.816 147 T HA 0.167 4.517 4.350 0.000 0.000 0.282 147 T C 1.054 175.770 174.700 0.026 0.000 0.993 147 T CA -0.680 61.425 62.100 0.009 0.000 0.994 147 T CB 0.884 69.755 68.868 0.006 0.000 1.025 147 T HN 0.692 nan 8.240 nan 0.000 0.529 148 T N 0.421 114.995 114.554 0.033 0.000 2.803 148 T HA -0.090 4.260 4.350 0.000 0.000 0.269 148 T C 1.768 176.497 174.700 0.049 0.000 1.052 148 T CA 1.722 63.849 62.100 0.045 0.000 1.136 148 T CB -0.403 68.488 68.868 0.039 0.000 0.864 148 T HN 0.797 nan 8.240 nan 0.000 0.467 149 E N 1.212 121.434 120.200 0.037 0.000 2.106 149 E HA -0.086 4.264 4.350 0.000 0.000 0.192 149 E C 2.137 178.762 176.600 0.042 0.000 0.984 149 E CA 1.066 57.489 56.400 0.038 0.000 0.806 149 E CB -0.069 29.645 29.700 0.023 0.000 0.750 149 E HN 0.565 nan 8.360 nan 0.000 0.458 150 E N -0.834 119.386 120.200 0.033 0.000 2.150 150 E HA -0.089 4.261 4.350 0.000 0.000 0.193 150 E C 2.019 178.651 176.600 0.053 0.000 0.985 150 E CA 0.787 57.206 56.400 0.031 0.000 0.814 150 E CB -0.170 29.534 29.700 0.007 0.000 0.752 150 E HN 0.384 nan 8.360 nan 0.000 0.466 151 G N 1.745 110.583 108.800 0.065 0.000 2.414 151 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 151 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 151 G C 1.598 176.564 174.900 0.110 0.000 1.188 151 G CA 0.331 45.487 45.100 0.092 0.000 0.783 151 G HN 0.083 nan 8.290 nan 0.000 0.537 152 L N 0.562 121.858 121.223 0.122 0.000 2.187 152 L HA -0.086 4.254 4.340 0.000 0.000 0.213 152 L C 2.278 179.259 176.870 0.185 0.000 1.100 152 L CA 0.982 55.938 54.840 0.194 0.000 0.765 152 L CB -0.324 41.852 42.059 0.195 0.000 0.904 152 L HN 0.124 nan 8.230 nan 0.000 0.437 153 D N -0.257 120.205 120.400 0.105 0.000 2.137 153 D HA -0.114 4.526 4.640 0.000 0.000 0.202 153 D C 2.036 178.381 176.300 0.074 0.000 0.970 153 D CA 0.731 54.772 54.000 0.068 0.000 0.837 153 D CB -0.020 40.807 40.800 0.045 0.000 0.981 153 D HN 0.108 nan 8.370 nan 0.000 0.475 154 L N 0.885 122.154 121.223 0.077 0.000 2.083 154 L HA -0.054 4.286 4.340 0.000 0.000 0.209 154 L C 2.034 178.941 176.870 0.061 0.000 1.083 154 L CA 1.294 56.163 54.840 0.048 0.000 0.752 154 L CB -0.710 41.387 42.059 0.063 0.000 0.899 154 L HN 0.043 nan 8.230 nan 0.000 0.433 155 L N -0.431 120.861 121.223 0.114 0.000 1.994 155 L HA -0.273 4.067 4.340 0.000 0.000 0.208 155 L C 2.672 179.677 176.870 0.225 0.000 1.071 155 L CA 1.950 56.875 54.840 0.141 0.000 0.745 155 L CB -0.455 41.693 42.059 0.149 0.000 0.892 155 L HN 0.390 nan 8.230 nan 0.000 0.431 156 K N -0.107 120.492 120.400 0.331 0.000 2.074 156 K HA -0.278 4.042 4.320 0.000 0.000 0.209 156 K C 2.135 178.824 176.600 0.148 0.000 1.048 156 K CA 1.673 58.146 56.287 0.309 0.000 0.926 156 K CB -0.154 32.369 32.500 0.037 0.000 0.713 156 K HN 0.122 nan 8.250 nan 0.000 0.444 157 L N 1.155 122.425 121.223 0.079 0.000 2.017 157 L HA -0.216 4.124 4.340 0.000 0.000 0.208 157 L C 2.255 179.151 176.870 0.044 0.000 1.073 157 L CA 1.703 56.559 54.840 0.026 0.000 0.745 157 L CB -0.684 41.347 42.059 -0.047 0.000 0.894 157 L HN 0.314 nan 8.230 nan 0.000 0.432 158 C N -1.793 117.541 119.300 0.057 0.000 2.413 158 C HA -0.149 4.311 4.460 0.000 0.000 0.276 158 C C 2.725 177.775 174.990 0.099 0.000 1.236 158 C CA 0.954 60.013 59.018 0.068 0.000 1.735 158 C CB -0.907 26.871 27.740 0.062 0.000 2.031 158 C HN 0.477 nan 8.230 nan 0.000 0.474 159 V N 0.694 120.693 119.914 0.141 0.000 2.490 159 V HA -0.262 3.858 4.120 0.000 0.000 0.250 159 V C 2.444 178.653 176.094 0.192 0.000 1.061 159 V CA 1.845 64.267 62.300 0.204 0.000 1.064 159 V CB -0.799 31.200 31.823 0.295 0.000 0.670 159 V HN 0.653 nan 8.190 nan 0.000 0.461 160 Q N -0.285 119.591 119.800 0.127 0.000 2.083 160 Q HA -0.242 4.098 4.340 0.000 0.000 0.198 160 Q C 2.315 178.344 176.000 0.047 0.000 0.969 160 Q CA 1.641 57.487 55.803 0.072 0.000 0.838 160 Q CB -0.179 28.585 28.738 0.043 0.000 0.900 160 Q HN 0.637 nan 8.270 nan 0.000 0.436 161 E N 1.362 121.594 120.200 0.052 0.000 2.077 161 E HA -0.153 4.197 4.350 0.000 0.000 0.193 161 E C 1.794 178.394 176.600 0.000 0.000 0.989 161 E CA 0.992 57.416 56.400 0.040 0.000 0.800 161 E CB -0.226 29.516 29.700 0.070 0.000 0.746 161 E HN 0.285 nan 8.360 nan 0.000 0.452 162 L N 0.264 121.506 121.223 0.032 0.000 2.056 162 L HA -0.124 4.216 4.340 0.000 0.000 0.207 162 L C 2.397 179.273 176.870 0.010 0.000 1.078 162 L CA 1.555 56.384 54.840 -0.017 0.000 0.749 162 L CB -0.321 41.828 42.059 0.151 0.000 0.901 162 L HN 0.194 nan 8.230 nan 0.000 0.433 163 E N -0.430 119.799 120.200 0.048 0.000 2.274 163 E HA -0.218 4.132 4.350 0.000 0.000 0.194 163 E C 1.969 178.501 176.600 -0.112 0.000 0.996 163 E CA 0.675 57.014 56.400 -0.102 0.000 0.840 163 E CB 0.189 29.826 29.700 -0.106 0.000 0.772 163 E HN 0.342 nan 8.360 nan 0.000 0.491 164 K N 0.497 120.850 120.400 -0.078 0.000 2.056 164 K HA -0.001 4.319 4.320 0.000 0.000 0.205 164 K C 1.924 178.471 176.600 -0.088 0.000 1.035 164 K CA 0.397 56.643 56.287 -0.069 0.000 0.955 164 K CB 0.315 32.796 32.500 -0.032 0.000 0.769 164 K HN -0.123 nan 8.250 nan 0.000 0.447 165 R N 0.314 120.747 120.500 -0.112 0.000 2.240 165 R HA 0.120 4.460 4.340 0.000 0.000 0.203 165 R C 0.785 176.944 176.300 -0.234 0.000 1.011 165 R CA 0.266 56.303 56.100 -0.105 0.000 1.007 165 R CB -0.250 30.066 30.300 0.027 0.000 0.911 165 R HN 0.340 nan 8.270 nan 0.000 0.468 166 M N 1.986 121.327 119.600 -0.431 0.000 2.120 166 M HA 0.168 4.648 4.480 0.000 0.000 0.354 166 M C -1.482 174.718 176.300 -0.166 0.000 1.287 166 M CA -1.881 53.164 55.300 -0.425 0.000 1.103 166 M CB 1.415 33.697 32.600 -0.530 0.000 1.623 166 M HN -0.210 nan 8.290 nan 0.000 0.471 167 P HA -0.137 nan 4.420 nan 0.000 0.218 167 P C -0.458 176.810 177.300 -0.054 0.000 1.146 167 P CA 1.405 64.467 63.100 -0.064 0.000 0.820 167 P CB 0.145 31.812 31.700 -0.055 0.000 0.778 168 M N -1.253 118.327 119.600 -0.034 0.000 2.508 168 M HA 0.205 4.685 4.480 0.000 0.000 0.327 168 M C -0.210 176.055 176.300 -0.057 0.000 1.160 168 M CA -0.833 54.457 55.300 -0.016 0.000 0.980 168 M CB 1.559 34.181 32.600 0.037 0.000 1.693 168 M HN -0.313 nan 8.290 nan 0.000 0.452 169 D N 3.004 123.350 120.400 -0.090 0.000 2.374 169 D HA 0.144 4.784 4.640 0.000 0.000 0.240 169 D C -0.081 176.145 176.300 -0.123 0.000 1.229 169 D CA -0.199 53.683 54.000 -0.197 0.000 0.895 169 D CB 0.298 41.015 40.800 -0.138 0.000 1.046 169 D HN 0.446 nan 8.370 nan 0.000 0.498 170 F N 1.878 121.817 119.950 -0.018 0.000 2.693 170 F HA 0.306 4.833 4.527 0.000 0.000 0.303 170 F C 0.950 176.748 175.800 -0.003 0.000 1.143 170 F CA -1.030 56.966 58.000 -0.007 0.000 1.389 170 F CB -0.171 38.825 39.000 -0.006 0.000 1.060 170 F HN 0.001 nan 8.300 nan 0.000 0.535 171 K N 1.112 121.467 120.400 -0.074 0.000 3.071 171 K HA -0.176 4.144 4.320 0.000 0.000 0.262 171 K C 0.838 177.487 176.600 0.081 0.000 0.977 171 K CA 0.842 57.119 56.287 -0.017 0.000 0.721 171 K CB -2.072 30.450 32.500 0.036 0.000 1.293 171 K HN 1.143 nan 8.250 nan 0.000 0.475 172 G N -1.998 106.859 108.800 0.096 0.000 2.855 172 G HA2 -0.196 3.764 3.960 0.000 0.000 0.352 172 G HA3 -0.196 3.764 3.960 0.000 0.000 0.352 172 G C -0.004 175.110 174.900 0.356 0.000 1.415 172 G CA 0.058 45.323 45.100 0.276 0.000 0.871 172 G HN 1.044 nan 8.290 nan 0.000 0.543 173 V N -2.386 117.653 119.914 0.208 0.000 3.181 173 V HA 0.911 5.031 4.120 0.000 0.000 0.314 173 V C 0.405 176.472 176.094 -0.046 0.000 1.173 173 V CA -1.301 61.012 62.300 0.023 0.000 1.052 173 V CB 2.077 33.828 31.823 -0.119 0.000 1.123 173 V HN 1.155 nan 8.190 nan 0.000 0.454 174 I N 1.076 121.578 120.570 -0.113 0.000 2.478 174 I HA 0.535 4.705 4.170 0.000 0.000 0.287 174 I C -0.826 175.186 176.117 -0.175 0.000 1.042 174 I CA -0.749 60.489 61.300 -0.104 0.000 1.067 174 I CB 2.073 40.036 38.000 -0.062 0.000 1.233 174 I HN 0.472 nan 8.210 nan 0.000 0.431 175 V N 6.425 126.216 119.914 -0.204 0.000 2.713 175 V HA 0.547 4.667 4.120 0.000 0.000 0.307 175 V C -0.093 175.945 176.094 -0.094 0.000 1.052 175 V CA -0.680 61.494 62.300 -0.209 0.000 0.967 175 V CB 2.002 33.639 31.823 -0.310 0.000 1.019 175 V HN 0.647 nan 8.190 nan 0.000 0.459 176 K N 3.364 123.721 120.400 -0.071 0.000 2.523 176 K HA 0.626 4.946 4.320 0.000 0.000 0.257 176 K C -1.737 174.854 176.600 -0.015 0.000 0.932 176 K CA -0.711 55.555 56.287 -0.035 0.000 0.812 176 K CB 2.641 35.118 32.500 -0.037 0.000 1.326 176 K HN 0.424 nan 8.250 nan 0.000 0.433 177 I N 2.283 122.851 120.570 -0.003 0.000 2.441 177 I HA 0.398 4.568 4.170 0.000 0.000 0.295 177 I C -0.339 175.783 176.117 0.008 0.000 0.994 177 I CA -1.149 60.157 61.300 0.010 0.000 1.144 177 I CB 1.716 39.724 38.000 0.013 0.000 1.314 177 I HN 0.233 nan 8.210 nan 0.000 0.445 178 V N 5.127 125.060 119.914 0.032 0.000 2.378 178 V HA 0.444 4.564 4.120 0.000 0.000 0.288 178 V C -0.634 175.505 176.094 0.075 0.000 1.016 178 V CA -0.384 61.945 62.300 0.049 0.000 0.840 178 V CB 1.545 33.418 31.823 0.084 0.000 0.994 178 V HN 0.944 nan 8.190 nan 0.000 0.431 179 D N 2.651 123.046 120.400 -0.008 0.000 2.752 179 D HA 0.278 4.918 4.640 0.000 0.000 0.313 179 D C 0.834 176.857 176.300 -0.461 0.000 1.225 179 D CA -0.718 53.155 54.000 -0.212 0.000 0.976 179 D CB 0.966 41.650 40.800 -0.193 0.000 1.443 179 D HN 0.366 nan 8.370 nan 0.000 0.515 180 K N -0.765 118.940 120.400 -1.159 0.000 2.366 180 K HA -0.153 4.167 4.320 0.000 0.000 0.202 180 K C -0.372 176.138 176.600 -0.150 0.000 1.045 180 K CA 1.122 56.926 56.287 -0.804 0.000 0.934 180 K CB -0.433 31.668 32.500 -0.666 0.000 0.746 180 K HN 0.397 nan 8.250 nan 0.000 0.470 184 I N 1.146 121.639 120.570 -0.128 0.000 2.378 184 I HA 0.618 4.788 4.170 0.000 0.000 0.291 184 I C 0.411 176.497 176.117 -0.051 0.000 0.992 184 I CA -0.603 60.658 61.300 -0.066 0.000 1.154 184 I CB 1.733 39.703 38.000 -0.050 0.000 1.315 184 I HN 0.686 nan 8.210 nan 0.000 0.448 185 R N 4.621 125.101 120.500 -0.034 0.000 2.795 185 R HA 0.717 5.057 4.340 0.000 0.000 0.275 185 R C -1.045 175.248 176.300 -0.012 0.000 0.981 185 R CA -0.975 55.111 56.100 -0.023 0.000 0.917 185 R CB 1.636 31.923 30.300 -0.021 0.000 1.202 185 R HN 0.574 nan 8.270 nan 0.000 0.469 186 Q N 2.110 121.906 119.800 -0.006 0.000 2.307 186 Q HA 0.268 4.608 4.340 0.000 0.000 0.262 186 Q C -0.921 175.089 176.000 0.017 0.000 0.961 186 Q CA -0.897 54.906 55.803 -0.000 0.000 0.882 186 Q CB 1.972 30.708 28.738 -0.003 0.000 1.264 186 Q HN 0.605 nan 8.270 nan 0.000 0.446 187 V N 5.427 125.360 119.914 0.031 0.000 2.266 187 V HA -0.065 4.055 4.120 0.000 0.000 0.240 187 V C 0.711 176.854 176.094 0.083 0.000 1.225 187 V CA 0.380 62.722 62.300 0.070 0.000 1.237 187 V CB -0.657 31.240 31.823 0.123 0.000 1.343 187 V HN 0.875 nan 8.190 nan 0.000 0.496 188 D N 2.304 122.738 120.400 0.057 0.000 2.411 188 D HA -0.158 4.482 4.640 0.000 0.000 0.226 188 D C 0.463 176.807 176.300 0.072 0.000 0.988 188 D CA 0.668 54.701 54.000 0.055 0.000 0.938 188 D CB -0.061 40.759 40.800 0.035 0.000 0.883 188 D HN 0.702 nan 8.370 nan 0.000 0.525 189 D N -0.883 119.575 120.400 0.096 0.000 2.443 189 D HA 0.082 4.722 4.640 0.000 0.000 0.281 189 D C -0.801 175.579 176.300 0.133 0.000 1.210 189 D CA -0.779 53.274 54.000 0.088 0.000 0.875 189 D CB -0.491 40.335 40.800 0.043 0.000 1.125 189 D HN 0.115 nan 8.370 nan 0.000 0.503 190 F N 0.746 120.704 119.950 0.013 0.000 2.781 190 F HA 0.143 4.670 4.527 0.000 0.000 0.322 190 F C 1.539 177.351 175.800 0.019 0.000 1.108 190 F CA -0.040 57.971 58.000 0.018 0.000 1.179 190 F CB 0.834 39.848 39.000 0.023 0.000 1.072 190 F HN -0.045 nan 8.300 nan 0.000 0.545 191 Q N 0.968 120.841 119.800 0.122 0.000 2.378 191 Q HA 0.307 4.647 4.340 0.000 0.000 0.205 191 Q C 0.500 176.496 176.000 -0.007 0.000 0.954 191 Q CA 0.981 56.828 55.803 0.074 0.000 0.901 191 Q CB 0.330 29.103 28.738 0.058 0.000 0.981 191 Q HN 0.238 nan 8.270 nan 0.000 0.483 192 A N 0.012 122.795 122.820 -0.061 0.000 3.024 192 A HA 0.172 4.492 4.320 0.000 0.000 0.251 192 A C -0.791 176.720 177.584 -0.123 0.000 1.267 192 A CA -0.618 51.365 52.037 -0.091 0.000 1.050 192 A CB -0.047 18.924 19.000 -0.047 0.000 1.400 192 A HN 0.116 nan 8.150 nan 0.000 0.756 193 Q N 0.000 119.664 119.800 -0.227 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.676 55.803 -0.212 0.000 1.022 193 Q CB 0.000 28.536 28.738 -0.337 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481