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 2fta_1_B DATA FIRST_RESID 2 DATA SEQUENCE EcSVDIQGND QMQFNTNAIT VDKScKQFTV NLSHPGNLPK NVMGHNWVLS DATA SEQUENCE TAADMQGVVT DGMASGLDKD YLKPDDSRVI AHTKLIGSGE KDSVTFDVSK DATA SEQUENCE LKEGEQYMFF CTPHPFMKGT LTL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.625 176.600 0.042 0.000 1.382 2 E CA 0.000 56.403 56.400 0.004 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 c N 1.956 120.537 118.600 -0.032 0.000 2.741 3 c HA 0.526 5.097 4.570 0.001 0.000 0.267 3 c C 0.092 173.882 174.090 -0.501 0.000 1.549 3 c CA 0.043 56.350 56.329 -0.037 0.000 1.772 3 c CB -0.622 41.855 42.510 -0.054 0.000 2.962 3 c HN 0.340 nan 8.230 nan 0.000 0.514 4 S N -0.689 114.687 115.700 -0.539 0.000 2.570 4 S HA 0.807 5.277 4.470 0.001 0.000 0.270 4 S C -1.503 172.786 174.600 -0.519 0.000 1.149 4 S CA -0.554 57.144 58.200 -0.838 0.000 0.837 4 S CB 1.905 64.801 63.200 -0.508 0.000 1.124 4 S HN 0.227 nan 8.310 nan 0.000 0.465 5 V N 1.085 120.684 119.914 -0.526 0.000 2.888 5 V HA 0.601 4.722 4.120 0.001 0.000 0.309 5 V C -1.988 173.936 176.094 -0.282 0.000 1.114 5 V CA -0.615 61.534 62.300 -0.252 0.000 0.940 5 V CB 2.186 33.963 31.823 -0.076 0.000 1.021 5 V HN 1.058 nan 8.190 nan 0.000 0.426 6 D N 5.930 126.215 120.400 -0.191 0.000 2.233 6 D HA 0.607 5.248 4.640 0.001 0.000 0.240 6 D C -0.491 175.718 176.300 -0.151 0.000 1.074 6 D CA 0.298 54.195 54.000 -0.171 0.000 0.838 6 D CB 1.760 42.495 40.800 -0.109 0.000 1.124 6 D HN 0.477 nan 8.370 nan 0.000 0.475 7 I N 1.336 121.800 120.570 -0.176 0.000 2.608 7 I HA 0.259 4.429 4.170 0.001 0.000 0.295 7 I C -0.120 175.994 176.117 -0.005 0.000 1.049 7 I CA -0.854 60.368 61.300 -0.129 0.000 1.063 7 I CB 2.052 39.868 38.000 -0.307 0.000 1.248 7 I HN -0.027 nan 8.210 nan 0.000 0.424 8 Q N 3.077 122.933 119.800 0.093 0.000 2.342 8 Q HA 0.647 4.987 4.340 0.001 0.000 0.267 8 Q C -0.336 175.808 176.000 0.239 0.000 1.038 8 Q CA -0.813 55.075 55.803 0.142 0.000 0.832 8 Q CB 2.771 31.568 28.738 0.098 0.000 1.323 8 Q HN 0.850 nan 8.270 nan 0.000 0.448 9 G N 1.931 110.816 108.800 0.142 0.000 2.574 9 G HA2 0.405 4.366 3.960 0.001 0.000 0.306 9 G HA3 0.405 4.366 3.960 0.001 0.000 0.306 9 G C -0.716 174.037 174.900 -0.245 0.000 1.334 9 G CA -0.485 44.519 45.100 -0.161 0.000 0.954 9 G HN 0.635 nan 8.290 nan 0.000 0.500 10 N N 0.756 119.343 118.700 -0.189 0.000 2.604 10 N HA 0.303 5.044 4.740 0.001 0.000 0.297 10 N C 0.259 175.803 175.510 0.058 0.000 1.266 10 N CA -0.943 52.077 53.050 -0.050 0.000 0.961 10 N CB 0.929 39.430 38.487 0.024 0.000 1.166 10 N HN 0.105 nan 8.380 nan 0.000 0.601 11 D N -1.202 119.276 120.400 0.131 0.000 2.310 11 D HA -0.062 4.579 4.640 0.001 0.000 0.212 11 D C 0.590 176.931 176.300 0.069 0.000 0.965 11 D CA 1.066 55.151 54.000 0.142 0.000 0.879 11 D CB -0.061 40.818 40.800 0.133 0.000 0.921 11 D HN 0.500 nan 8.370 nan 0.000 0.510 12 Q N -0.595 119.229 119.800 0.041 0.000 2.365 12 Q HA 0.257 4.598 4.340 0.001 0.000 0.203 12 Q C 0.295 176.293 176.000 -0.003 0.000 0.929 12 Q CA -0.107 55.705 55.803 0.017 0.000 0.948 12 Q CB -0.171 28.576 28.738 0.015 0.000 1.043 12 Q HN 0.173 nan 8.270 nan 0.000 0.505 13 M N 0.236 119.814 119.600 -0.036 0.000 2.347 13 M HA -0.286 4.194 4.480 0.001 0.000 0.198 13 M C -1.109 175.102 176.300 -0.149 0.000 0.549 13 M CA 0.728 55.952 55.300 -0.127 0.000 0.481 13 M CB -1.919 30.699 32.600 0.031 0.000 1.393 13 M HN 0.207 nan 8.290 nan 0.000 0.905 14 Q N -0.345 119.328 119.800 -0.212 0.000 2.372 14 Q HA 0.741 5.081 4.340 0.001 0.000 0.273 14 Q C -0.964 174.948 176.000 -0.146 0.000 1.078 14 Q CA -0.812 54.914 55.803 -0.127 0.000 0.806 14 Q CB 2.164 30.898 28.738 -0.006 0.000 1.332 14 Q HN 0.189 nan 8.270 nan 0.000 0.435 15 F N 1.595 121.554 119.950 0.015 0.000 2.397 15 F HA 0.208 4.735 4.527 0.000 0.000 0.331 15 F C 1.300 177.151 175.800 0.086 0.000 1.090 15 F CA -1.116 56.925 58.000 0.068 0.000 1.065 15 F CB 0.970 40.110 39.000 0.234 0.000 1.184 15 F HN 0.596 nan 8.300 nan 0.000 0.499 16 N N -0.398 118.476 118.700 0.291 0.000 2.362 16 N HA 0.041 4.782 4.740 0.001 0.000 0.204 16 N C -0.149 175.458 175.510 0.162 0.000 1.166 16 N CA 0.045 53.199 53.050 0.174 0.000 0.831 16 N CB 0.406 38.960 38.487 0.112 0.000 1.008 16 N HN 0.473 nan 8.380 nan 0.000 0.472 17 T N 0.309 115.002 114.554 0.231 0.000 2.942 17 T HA 0.148 4.499 4.350 0.001 0.000 0.327 17 T C -0.968 173.963 174.700 0.386 0.000 1.360 17 T CA -0.864 61.370 62.100 0.223 0.000 1.055 17 T CB 1.358 70.308 68.868 0.137 0.000 1.261 17 T HN 0.335 nan 8.240 nan 0.000 0.485 18 N N 1.650 120.546 118.700 0.327 0.000 2.159 18 N HA 0.399 5.139 4.740 0.001 0.000 0.217 18 N C -0.335 175.362 175.510 0.311 0.000 1.223 18 N CA -0.228 53.005 53.050 0.306 0.000 0.896 18 N CB 1.194 39.775 38.487 0.157 0.000 1.064 18 N HN 0.715 nan 8.380 nan 0.000 0.518 19 A N 0.798 123.846 122.820 0.380 0.000 2.491 19 A HA 0.625 4.946 4.320 0.001 0.000 0.293 19 A C -1.347 176.400 177.584 0.271 0.000 1.047 19 A CA -0.629 51.606 52.037 0.330 0.000 0.735 19 A CB 0.867 19.974 19.000 0.179 0.000 1.281 19 A HN 0.159 nan 8.150 nan 0.000 0.398 20 I N 1.669 122.406 120.570 0.279 0.000 2.441 20 I HA 0.506 4.676 4.170 0.001 0.000 0.295 20 I C -0.173 175.973 176.117 0.049 0.000 0.994 20 I CA -0.417 60.953 61.300 0.117 0.000 1.144 20 I CB 2.538 40.571 38.000 0.055 0.000 1.314 20 I HN 0.585 nan 8.210 nan 0.000 0.445 21 T N 5.207 119.751 114.554 -0.016 0.000 2.792 21 T HA 0.435 4.785 4.350 0.001 0.000 0.280 21 T C -0.409 174.166 174.700 -0.208 0.000 0.990 21 T CA -0.439 61.626 62.100 -0.059 0.000 0.960 21 T CB 1.751 70.620 68.868 0.002 0.000 0.939 21 T HN 0.154 nan 8.240 nan 0.000 0.439 22 V N 3.859 123.598 119.914 -0.292 0.000 2.370 22 V HA 0.256 4.376 4.120 0.001 0.000 0.283 22 V C 0.405 176.416 176.094 -0.138 0.000 1.023 22 V CA -0.963 61.072 62.300 -0.440 0.000 0.857 22 V CB 1.454 32.947 31.823 -0.550 0.000 0.985 22 V HN 0.844 nan 8.190 nan 0.000 0.443 23 D N 3.948 124.323 120.400 -0.041 0.000 2.458 23 D HA 0.011 4.651 4.640 0.001 0.000 0.243 23 D C 1.084 177.385 176.300 0.001 0.000 1.146 23 D CA 0.176 54.178 54.000 0.002 0.000 0.877 23 D CB 1.027 41.846 40.800 0.032 0.000 1.176 23 D HN 0.517 nan 8.370 nan 0.000 0.461 24 K N 1.579 121.983 120.400 0.005 0.000 2.211 24 K HA -0.115 4.206 4.320 0.001 0.000 0.204 24 K C 1.733 178.340 176.600 0.012 0.000 1.047 24 K CA 0.877 57.171 56.287 0.012 0.000 0.935 24 K CB 0.201 32.711 32.500 0.016 0.000 0.728 24 K HN 0.287 nan 8.250 nan 0.000 0.452 25 S N 0.221 115.928 115.700 0.012 0.000 2.453 25 S HA -0.040 4.430 4.470 0.001 0.000 0.231 25 S C 0.809 175.413 174.600 0.007 0.000 1.005 25 S CA 0.188 58.394 58.200 0.009 0.000 0.949 25 S CB -0.154 63.050 63.200 0.008 0.000 0.774 25 S HN 0.305 nan 8.310 nan 0.000 0.510 26 c N 3.183 121.790 118.600 0.012 0.000 2.662 26 c HA 0.211 4.782 4.570 0.001 0.000 0.420 26 c C 1.726 175.814 174.090 -0.004 0.000 1.314 26 c CA -0.558 55.777 56.329 0.009 0.000 1.963 26 c CB 0.224 42.761 42.510 0.045 0.000 2.686 26 c HN 0.374 nan 8.230 nan 0.000 0.609 27 K N 0.944 121.333 120.400 -0.019 0.000 2.284 27 K HA 0.141 4.461 4.320 0.001 0.000 0.198 27 K C 0.445 177.020 176.600 -0.041 0.000 1.048 27 K CA 0.816 57.091 56.287 -0.020 0.000 0.987 27 K CB 0.129 32.616 32.500 -0.021 0.000 0.800 27 K HN 0.744 nan 8.250 nan 0.000 0.486 28 Q N -1.051 118.703 119.800 -0.076 0.000 2.456 28 Q HA 0.452 4.792 4.340 0.001 0.000 0.284 28 Q C -1.645 174.237 176.000 -0.196 0.000 1.061 28 Q CA -0.764 54.944 55.803 -0.158 0.000 0.799 28 Q CB 2.499 31.145 28.738 -0.153 0.000 1.445 28 Q HN -0.047 nan 8.270 nan 0.000 0.411 29 F N 0.156 119.715 119.950 -0.651 0.000 2.565 29 F HA 0.593 5.120 4.527 0.001 0.000 0.313 29 F C -1.069 174.330 175.800 -0.668 0.000 1.091 29 F CA -0.203 57.399 58.000 -0.662 0.000 0.915 29 F CB 2.200 40.727 39.000 -0.790 0.000 1.208 29 F HN 0.364 nan 8.300 nan 0.000 0.453 30 T N 4.845 118.746 114.554 -1.088 0.000 2.841 30 T HA 0.608 4.959 4.350 0.001 0.000 0.283 30 T C -1.241 172.958 174.700 -0.835 0.000 1.000 30 T CA -0.587 61.075 62.100 -0.730 0.000 0.977 30 T CB 1.725 70.290 68.868 -0.505 0.000 0.979 30 T HN 0.341 nan 8.240 nan 0.000 0.446 31 V N 3.868 123.440 119.914 -0.571 0.000 2.409 31 V HA 0.389 4.510 4.120 0.001 0.000 0.291 31 V C -0.373 175.441 176.094 -0.467 0.000 1.020 31 V CA -0.998 60.910 62.300 -0.654 0.000 0.848 31 V CB 1.339 32.502 31.823 -1.101 0.000 0.990 31 V HN 0.861 nan 8.190 nan 0.000 0.430 32 N N 4.609 123.073 118.700 -0.393 0.000 2.609 32 N HA 0.488 5.229 4.740 0.001 0.000 0.234 32 N C -0.816 174.572 175.510 -0.204 0.000 1.001 32 N CA -0.481 52.419 53.050 -0.249 0.000 0.926 32 N CB 1.428 39.794 38.487 -0.201 0.000 1.130 32 N HN 0.528 nan 8.380 nan 0.000 0.510 33 L N 2.393 123.528 121.223 -0.146 0.000 2.312 33 L HA 0.581 4.921 4.340 0.001 0.000 0.281 33 L C -0.025 176.871 176.870 0.043 0.000 1.070 33 L CA 0.020 54.834 54.840 -0.044 0.000 0.805 33 L CB 0.884 42.969 42.059 0.044 0.000 1.174 33 L HN 0.557 nan 8.230 nan 0.000 0.434 34 S N 2.335 118.089 115.700 0.089 0.000 2.661 34 S HA 0.528 4.999 4.470 0.001 0.000 0.285 34 S C -0.954 173.782 174.600 0.226 0.000 1.138 34 S CA -0.684 57.595 58.200 0.130 0.000 0.855 34 S CB 1.236 64.483 63.200 0.079 0.000 1.136 34 S HN 0.822 nan 8.310 nan 0.000 0.484 35 H N 0.836 119.977 119.070 0.117 0.000 2.854 35 H HA 0.492 5.049 4.556 0.001 0.000 0.275 35 H C -3.001 172.390 175.328 0.105 0.000 1.198 35 H CA -1.997 54.140 56.048 0.148 0.000 1.489 35 H CB 0.936 30.796 29.762 0.162 0.000 1.519 35 H HN 0.403 nan 8.280 nan 0.000 0.503 36 P HA 0.314 nan 4.420 nan 0.000 0.272 36 P C 0.196 177.681 177.300 0.309 0.000 1.240 36 P CA 0.657 63.892 63.100 0.224 0.000 0.791 36 P CB 1.129 32.911 31.700 0.137 0.000 0.978 37 G N 1.008 109.915 108.800 0.178 0.000 2.483 37 G HA2 -0.113 3.848 3.960 0.001 0.000 0.521 37 G HA3 -0.113 3.848 3.960 0.001 0.000 0.521 37 G C -0.318 174.629 174.900 0.078 0.000 1.278 37 G CA -0.101 45.092 45.100 0.155 0.000 0.965 37 G HN 0.628 nan 8.290 nan 0.000 0.504 38 N N -0.907 117.822 118.700 0.050 0.000 2.143 38 N HA 0.128 4.868 4.740 0.001 0.000 0.229 38 N C 0.357 175.853 175.510 -0.023 0.000 1.294 38 N CA -0.242 52.808 53.050 -0.001 0.000 0.883 38 N CB 1.001 39.494 38.487 0.011 0.000 1.148 38 N HN 0.512 nan 8.380 nan 0.000 0.511 39 L N 2.910 124.127 121.223 -0.010 0.000 2.349 39 L HA 0.389 4.729 4.340 0.001 0.000 0.275 39 L C -1.952 174.866 176.870 -0.088 0.000 1.115 39 L CA -1.593 53.239 54.840 -0.014 0.000 0.820 39 L CB 0.833 42.918 42.059 0.045 0.000 1.135 39 L HN -0.122 nan 8.230 nan 0.000 0.445 40 P HA 0.032 nan 4.420 nan 0.000 0.274 40 P C 0.000 177.276 177.300 -0.040 0.000 1.246 40 P CA -0.559 62.502 63.100 -0.064 0.000 0.795 40 P CB 1.019 32.702 31.700 -0.029 0.000 1.006 41 K N 1.193 121.574 120.400 -0.031 0.000 2.160 41 K HA -0.193 4.127 4.320 0.001 0.000 0.206 41 K C 1.250 177.879 176.600 0.050 0.000 1.047 41 K CA 1.765 58.062 56.287 0.016 0.000 0.930 41 K CB -0.353 32.160 32.500 0.021 0.000 0.720 41 K HN 0.293 nan 8.250 nan 0.000 0.450 42 N N -0.580 118.142 118.700 0.036 0.000 2.521 42 N HA -0.028 4.713 4.740 0.001 0.000 0.188 42 N C 0.774 176.327 175.510 0.070 0.000 1.146 42 N CA 0.386 53.467 53.050 0.052 0.000 0.893 42 N CB 0.691 39.195 38.487 0.028 0.000 0.975 42 N HN 0.007 nan 8.380 nan 0.000 0.451 43 V N -1.049 118.904 119.914 0.065 0.000 3.090 43 V HA 0.280 4.400 4.120 0.001 0.000 0.237 43 V C 0.284 176.439 176.094 0.102 0.000 1.209 43 V CA 0.420 62.765 62.300 0.075 0.000 1.209 43 V CB 0.291 32.145 31.823 0.051 0.000 0.971 43 V HN 0.166 nan 8.190 nan 0.000 0.477 44 M N 1.528 121.176 119.600 0.080 0.000 3.053 44 M HA 0.595 5.075 4.480 0.001 0.000 0.293 44 M C -0.052 176.234 176.300 -0.024 0.000 1.470 44 M CA -0.460 54.874 55.300 0.057 0.000 0.582 44 M CB 0.392 33.024 32.600 0.054 0.000 1.435 44 M HN 0.154 nan 8.290 nan 0.000 0.451 45 G N 1.266 110.101 108.800 0.057 0.000 2.372 45 G HA2 0.541 4.502 3.960 0.001 0.000 0.283 45 G HA3 0.541 4.502 3.960 0.001 0.000 0.283 45 G C -0.956 173.984 174.900 0.066 0.000 1.177 45 G CA -0.181 44.965 45.100 0.077 0.000 0.842 45 G HN 0.631 nan 8.290 nan 0.000 0.503 46 H N 0.668 119.912 119.070 0.290 0.000 2.690 46 H HA 0.434 4.990 4.556 0.001 0.000 0.368 46 H C -0.240 175.247 175.328 0.266 0.000 1.150 46 H CA -0.816 55.371 56.048 0.232 0.000 1.174 46 H CB 2.450 32.287 29.762 0.125 0.000 1.684 46 H HN 0.707 nan 8.280 nan 0.000 0.538 47 N N 0.110 119.063 118.700 0.422 0.000 2.571 47 N HA 0.250 4.990 4.740 0.001 0.000 0.273 47 N C -1.675 174.114 175.510 0.465 0.000 1.340 47 N CA -0.983 52.293 53.050 0.377 0.000 0.789 47 N CB 1.788 40.439 38.487 0.273 0.000 1.514 47 N HN 0.619 nan 8.380 nan 0.000 0.499 48 W N 1.047 122.455 121.300 0.181 0.000 2.554 48 W HA 0.691 5.351 4.660 0.000 0.000 0.324 48 W C -1.934 174.564 176.519 -0.035 0.000 1.018 48 W CA -0.547 56.840 57.345 0.070 0.000 1.243 48 W CB 1.112 30.538 29.460 -0.057 0.000 1.345 48 W HN 0.376 nan 8.180 nan 0.000 0.441 49 V N 7.518 127.001 119.914 -0.719 0.000 2.604 49 V HA 0.503 4.623 4.120 0.001 0.000 0.305 49 V C -0.975 174.287 176.094 -1.388 0.000 1.043 49 V CA -1.043 60.745 62.300 -0.853 0.000 0.888 49 V CB 1.500 32.861 31.823 -0.770 0.000 0.995 49 V HN 0.409 nan 8.190 nan 0.000 0.429 50 L N 4.769 125.444 121.223 -0.914 0.000 2.341 50 L HA 0.936 5.277 4.340 0.001 0.000 0.278 50 L C -0.040 176.661 176.870 -0.281 0.000 1.005 50 L CA 0.556 54.982 54.840 -0.690 0.000 0.818 50 L CB 1.811 43.480 42.059 -0.651 0.000 1.259 50 L HN 0.965 nan 8.230 nan 0.000 0.418 51 S N 1.028 116.714 115.700 -0.024 0.000 2.643 51 S HA 0.658 5.129 4.470 0.001 0.000 0.270 51 S C -0.473 174.285 174.600 0.263 0.000 1.166 51 S CA -0.229 58.056 58.200 0.141 0.000 0.815 51 S CB 0.869 64.210 63.200 0.234 0.000 1.139 51 S HN 0.878 nan 8.310 nan 0.000 0.472 52 T N -0.900 113.790 114.554 0.227 0.000 2.860 52 T HA 0.601 4.952 4.350 0.001 0.000 0.299 52 T C 1.645 176.380 174.700 0.060 0.000 1.045 52 T CA -0.197 61.985 62.100 0.138 0.000 1.071 52 T CB 0.580 69.464 68.868 0.027 0.000 0.985 52 T HN 1.442 nan 8.240 nan 0.000 0.537 53 A N 1.601 124.411 122.820 -0.016 0.000 1.978 53 A HA 0.138 4.459 4.320 0.001 0.000 0.220 53 A C 2.564 180.110 177.584 -0.064 0.000 1.170 53 A CA 1.661 53.673 52.037 -0.042 0.000 0.636 53 A CB -1.390 17.571 19.000 -0.065 0.000 0.810 53 A HN 1.234 nan 8.150 nan 0.000 0.448 54 A N -0.645 122.142 122.820 -0.055 0.000 2.066 54 A HA -0.037 4.283 4.320 0.001 0.000 0.218 54 A C 1.493 179.049 177.584 -0.047 0.000 1.157 54 A CA 1.615 53.620 52.037 -0.053 0.000 0.670 54 A CB -0.240 18.732 19.000 -0.046 0.000 0.804 54 A HN 0.411 nan 8.150 nan 0.000 0.453 55 D N -1.415 118.970 120.400 -0.026 0.000 2.367 55 D HA 0.052 4.692 4.640 0.001 0.000 0.207 55 D C 1.666 177.936 176.300 -0.051 0.000 1.034 55 D CA 0.375 54.366 54.000 -0.015 0.000 0.861 55 D CB -0.174 40.645 40.800 0.032 0.000 0.943 55 D HN 0.490 nan 8.370 nan 0.000 0.515 56 M N 0.591 120.118 119.600 -0.121 0.000 2.110 56 M HA -0.361 4.119 4.480 0.001 0.000 0.257 56 M C 2.149 178.221 176.300 -0.380 0.000 1.071 56 M CA 1.839 56.901 55.300 -0.397 0.000 1.096 56 M CB 0.049 32.304 32.600 -0.575 0.000 1.300 56 M HN -0.150 nan 8.290 nan 0.000 0.411 57 Q N 0.153 119.798 119.800 -0.259 0.000 2.062 57 Q HA -0.149 4.191 4.340 0.001 0.000 0.209 57 Q C 1.907 177.830 176.000 -0.128 0.000 0.996 57 Q CA 2.764 58.455 55.803 -0.188 0.000 0.859 57 Q CB -1.317 27.345 28.738 -0.127 0.000 0.920 57 Q HN 0.691 nan 8.270 nan 0.000 0.415 58 G N -0.590 108.158 108.800 -0.087 0.000 2.440 58 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 58 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 58 G C 1.493 176.377 174.900 -0.028 0.000 1.154 58 G CA 1.148 46.221 45.100 -0.046 0.000 0.767 58 G HN 0.327 nan 8.290 nan 0.000 0.552 59 V N 0.286 120.189 119.914 -0.018 0.000 2.358 59 V HA -0.143 3.977 4.120 0.001 0.000 0.246 59 V C 2.998 179.118 176.094 0.043 0.000 1.047 59 V CA 1.361 63.689 62.300 0.046 0.000 1.035 59 V CB -0.189 31.732 31.823 0.162 0.000 0.658 59 V HN 0.254 nan 8.190 nan 0.000 0.452 60 V N 0.870 120.759 119.914 -0.041 0.000 2.237 60 V HA -0.270 3.851 4.120 0.001 0.000 0.245 60 V C 2.776 178.848 176.094 -0.036 0.000 1.046 60 V CA 2.698 64.967 62.300 -0.052 0.000 1.007 60 V CB -1.284 30.427 31.823 -0.187 0.000 0.638 60 V HN 0.791 nan 8.190 nan 0.000 0.445 61 T N -1.611 112.913 114.554 -0.051 0.000 2.684 61 T HA -0.254 4.096 4.350 0.001 0.000 0.267 61 T C 1.602 176.299 174.700 -0.004 0.000 1.036 61 T CA 1.730 63.812 62.100 -0.030 0.000 1.148 61 T CB -0.510 68.337 68.868 -0.034 0.000 0.863 61 T HN 0.399 nan 8.240 nan 0.000 0.436 62 D N 1.454 121.854 120.400 0.002 0.000 2.219 62 D HA 0.026 4.666 4.640 0.001 0.000 0.205 62 D C 2.389 178.710 176.300 0.034 0.000 0.970 62 D CA 1.144 55.153 54.000 0.015 0.000 0.851 62 D CB -0.698 40.109 40.800 0.011 0.000 0.943 62 D HN 0.579 nan 8.370 nan 0.000 0.488 63 G N 0.699 109.527 108.800 0.046 0.000 2.404 63 G HA2 -0.215 3.746 3.960 0.001 0.000 0.215 63 G HA3 -0.215 3.746 3.960 0.001 0.000 0.215 63 G C 1.685 176.677 174.900 0.153 0.000 1.174 63 G CA 0.329 45.481 45.100 0.087 0.000 0.780 63 G HN 0.191 nan 8.290 nan 0.000 0.537 64 M N 0.927 120.587 119.600 0.100 0.000 2.149 64 M HA -0.030 4.450 4.480 0.001 0.000 0.261 64 M C 3.001 179.395 176.300 0.157 0.000 1.064 64 M CA 1.343 56.717 55.300 0.124 0.000 1.102 64 M CB -0.253 32.340 32.600 -0.012 0.000 1.369 64 M HN 0.321 nan 8.290 nan 0.000 0.408 65 A N -0.272 122.599 122.820 0.085 0.000 1.902 65 A HA -0.122 4.198 4.320 0.001 0.000 0.217 65 A C 2.267 179.883 177.584 0.054 0.000 1.181 65 A CA 1.987 54.059 52.037 0.058 0.000 0.623 65 A CB -0.737 18.282 19.000 0.032 0.000 0.818 65 A HN 0.442 nan 8.150 nan 0.000 0.443 66 S N -0.999 114.733 115.700 0.053 0.000 2.442 66 S HA 0.311 4.781 4.470 0.001 0.000 0.236 66 S C 1.264 175.849 174.600 -0.024 0.000 1.007 66 S CA 0.848 59.056 58.200 0.013 0.000 0.965 66 S CB -0.739 62.464 63.200 0.005 0.000 0.773 66 S HN 1.702 nan 8.310 nan 0.000 0.504 67 G N 0.799 109.606 108.800 0.013 0.000 2.828 67 G HA2 -0.198 3.763 3.960 0.001 0.000 0.463 67 G HA3 -0.198 3.763 3.960 0.001 0.000 0.463 67 G C 0.203 174.710 174.900 -0.656 0.000 1.394 67 G CA -0.187 44.827 45.100 -0.143 0.000 0.862 67 G HN 0.335 nan 8.290 nan 0.000 0.540 68 L N -0.143 120.591 121.223 -0.815 0.000 2.079 68 L HA 0.039 4.379 4.340 0.001 0.000 0.210 68 L C 2.319 178.936 176.870 -0.421 0.000 1.081 68 L CA 3.172 57.496 54.840 -0.859 0.000 0.752 68 L CB -0.758 41.056 42.059 -0.408 0.000 0.896 68 L HN 0.646 nan 8.230 nan 0.000 0.433 69 D N -0.480 119.767 120.400 -0.254 0.000 2.221 69 D HA -0.160 4.481 4.640 0.001 0.000 0.204 69 D C 1.401 177.625 176.300 -0.127 0.000 0.982 69 D CA 1.182 55.095 54.000 -0.145 0.000 0.857 69 D CB -0.019 40.724 40.800 -0.095 0.000 0.934 69 D HN 0.183 nan 8.370 nan 0.000 0.475 70 K N 0.411 120.717 120.400 -0.157 0.000 2.570 70 K HA 0.107 4.427 4.320 0.001 0.000 0.210 70 K C -0.681 175.856 176.600 -0.105 0.000 1.048 70 K CA -0.101 56.125 56.287 -0.102 0.000 1.167 70 K CB 0.413 32.868 32.500 -0.074 0.000 0.892 70 K HN -0.152 nan 8.250 nan 0.000 0.480 71 D N -0.478 119.831 120.400 -0.151 0.000 2.911 71 D HA -0.243 4.398 4.640 0.001 0.000 0.227 71 D C -0.880 175.431 176.300 0.017 0.000 1.164 71 D CA 0.710 54.666 54.000 -0.072 0.000 0.782 71 D CB -1.289 39.524 40.800 0.021 0.000 1.094 71 D HN 0.327 nan 8.370 nan 0.000 0.425 72 Y N -2.836 117.455 120.300 -0.015 0.000 3.589 72 Y HA -0.267 4.284 4.550 0.001 0.000 0.218 72 Y C 0.290 176.171 175.900 -0.032 0.000 1.234 72 Y CA 0.589 58.675 58.100 -0.023 0.000 1.576 72 Y CB -1.597 36.847 38.460 -0.027 0.000 1.487 72 Y HN 0.334 nan 8.280 nan 0.000 0.616 73 L N 0.054 121.305 121.223 0.046 0.000 2.436 73 L HA 0.362 4.702 4.340 0.001 0.000 0.268 73 L C 0.135 176.985 176.870 -0.033 0.000 0.974 73 L CA -1.076 53.749 54.840 -0.024 0.000 0.826 73 L CB 2.210 44.174 42.059 -0.159 0.000 1.291 73 L HN 0.012 nan 8.230 nan 0.000 0.406 74 K N 4.264 124.652 120.400 -0.020 0.000 2.378 74 K HA 0.272 4.593 4.320 0.001 0.000 0.288 74 K C -2.303 174.281 176.600 -0.026 0.000 1.057 74 K CA -1.368 54.911 56.287 -0.013 0.000 0.971 74 K CB 0.791 33.292 32.500 0.001 0.000 0.975 74 K HN 0.164 nan 8.250 nan 0.000 0.475 75 P HA -0.100 nan 4.420 nan 0.000 0.261 75 P C -1.036 176.266 177.300 0.003 0.000 1.173 75 P CA 0.585 63.680 63.100 -0.009 0.000 0.760 75 P CB 0.342 32.041 31.700 -0.001 0.000 0.783 76 D N -0.433 119.977 120.400 0.017 0.000 2.911 76 D HA -0.187 4.454 4.640 0.001 0.000 0.227 76 D C -0.038 176.276 176.300 0.023 0.000 1.164 76 D CA 0.900 54.918 54.000 0.029 0.000 0.782 76 D CB -1.202 39.613 40.800 0.025 0.000 1.094 76 D HN 0.473 nan 8.370 nan 0.000 0.425 77 D N 0.872 121.279 120.400 0.012 0.000 2.368 77 D HA 0.023 4.663 4.640 0.001 0.000 0.268 77 D C 1.443 177.759 176.300 0.027 0.000 1.298 77 D CA 0.764 54.772 54.000 0.013 0.000 0.938 77 D CB 0.697 41.499 40.800 0.002 0.000 1.101 77 D HN 0.211 nan 8.370 nan 0.000 0.509 78 S N 4.009 119.725 115.700 0.027 0.000 2.465 78 S HA -0.187 4.283 4.470 0.001 0.000 0.241 78 S C 1.576 176.197 174.600 0.034 0.000 1.000 78 S CA 0.677 58.896 58.200 0.031 0.000 0.964 78 S CB -0.006 63.210 63.200 0.026 0.000 0.763 78 S HN 0.525 nan 8.310 nan 0.000 0.512 79 R N 0.413 120.934 120.500 0.035 0.000 2.275 79 R HA 0.218 4.559 4.340 0.001 0.000 0.199 79 R C -0.244 176.086 176.300 0.049 0.000 0.989 79 R CA 0.256 56.383 56.100 0.044 0.000 1.016 79 R CB -0.035 30.293 30.300 0.046 0.000 0.918 79 R HN 0.291 nan 8.270 nan 0.000 0.473 80 V N 2.104 122.041 119.914 0.040 0.000 2.372 80 V HA 0.054 4.174 4.120 0.001 0.000 0.261 80 V C 1.443 177.545 176.094 0.013 0.000 1.055 80 V CA 0.045 62.361 62.300 0.027 0.000 0.930 80 V CB 0.858 32.702 31.823 0.035 0.000 1.031 80 V HN 0.205 nan 8.190 nan 0.000 0.479 81 I N 3.517 124.053 120.570 -0.055 0.000 2.252 81 I HA 0.016 4.186 4.170 0.001 0.000 0.245 81 I C 1.171 177.205 176.117 -0.138 0.000 1.102 81 I CA 1.598 62.824 61.300 -0.123 0.000 1.385 81 I CB 0.079 37.924 38.000 -0.258 0.000 1.064 81 I HN 0.723 nan 8.210 nan 0.000 0.414 82 A N -0.527 122.206 122.820 -0.145 0.000 2.608 82 A HA 0.687 5.008 4.320 0.001 0.000 0.292 82 A C -1.377 176.264 177.584 0.095 0.000 1.066 82 A CA -0.465 51.550 52.037 -0.038 0.000 0.676 82 A CB 0.990 19.918 19.000 -0.119 0.000 1.277 82 A HN 0.473 nan 8.150 nan 0.000 0.413 83 H N -1.643 117.495 119.070 0.114 0.000 3.068 83 H HA 0.739 5.295 4.556 0.000 0.000 0.342 83 H C -0.313 175.128 175.328 0.188 0.000 1.284 83 H CA -0.103 56.028 56.048 0.138 0.000 1.181 83 H CB 0.712 30.490 29.762 0.027 0.000 1.898 83 H HN 0.935 nan 8.280 nan 0.000 0.540 84 T N -0.881 113.863 114.554 0.317 0.000 2.884 84 T HA 0.440 4.791 4.350 0.001 0.000 0.277 84 T C 0.200 175.092 174.700 0.320 0.000 0.976 84 T CA -0.904 61.325 62.100 0.216 0.000 0.956 84 T CB 1.126 70.133 68.868 0.233 0.000 1.113 84 T HN 0.897 nan 8.240 nan 0.000 0.554 85 K N -0.312 120.220 120.400 0.219 0.000 2.127 85 K HA 0.594 4.915 4.320 0.001 0.000 0.240 85 K C -0.585 176.138 176.600 0.205 0.000 1.024 85 K CA -1.061 55.353 56.287 0.212 0.000 0.918 85 K CB 0.400 32.983 32.500 0.138 0.000 1.108 85 K HN 0.416 nan 8.250 nan 0.000 0.485 86 L N 2.230 123.556 121.223 0.173 0.000 2.331 86 L HA 0.347 4.687 4.340 0.001 0.000 0.278 86 L C -0.489 176.480 176.870 0.165 0.000 1.106 86 L CA -0.113 54.839 54.840 0.187 0.000 0.824 86 L CB 0.399 42.550 42.059 0.154 0.000 1.142 86 L HN 0.694 nan 8.230 nan 0.000 0.443 87 I N 1.657 122.353 120.570 0.211 0.000 2.689 87 I HA 0.902 5.072 4.170 0.001 0.000 0.299 87 I C 0.163 176.397 176.117 0.196 0.000 1.059 87 I CA -0.676 60.733 61.300 0.182 0.000 1.055 87 I CB 1.940 40.062 38.000 0.203 0.000 1.243 87 I HN 0.611 nan 8.210 nan 0.000 0.425 88 G N 2.148 110.973 108.800 0.041 0.000 2.613 88 G HA2 0.510 4.470 3.960 0.001 0.000 0.303 88 G HA3 0.510 4.470 3.960 0.001 0.000 0.303 88 G C -0.408 174.186 174.900 -0.511 0.000 1.312 88 G CA -0.595 44.407 45.100 -0.164 0.000 1.036 88 G HN 0.935 nan 8.290 nan 0.000 0.513 89 S N -1.371 113.801 115.700 -0.881 0.000 2.552 89 S HA 0.385 4.855 4.470 0.001 0.000 0.289 89 S C 1.444 175.905 174.600 -0.232 0.000 1.304 89 S CA 0.706 58.475 58.200 -0.717 0.000 1.063 89 S CB 0.792 63.753 63.200 -0.398 0.000 0.848 89 S HN 2.483 nan 8.310 nan 0.000 0.499 90 G N 1.751 110.499 108.800 -0.086 0.000 2.205 90 G HA2 -0.231 3.730 3.960 0.001 0.000 0.261 90 G HA3 -0.231 3.730 3.960 0.001 0.000 0.261 90 G C -0.151 174.751 174.900 0.004 0.000 0.980 90 G CA 0.397 45.485 45.100 -0.019 0.000 0.632 90 G HN 0.830 nan 8.290 nan 0.000 0.533 91 E N 0.189 120.395 120.200 0.011 0.000 2.254 91 E HA 0.670 5.021 4.350 0.001 0.000 0.261 91 E C 0.236 176.883 176.600 0.077 0.000 1.051 91 E CA -0.481 55.942 56.400 0.038 0.000 0.902 91 E CB 1.121 30.844 29.700 0.038 0.000 1.168 91 E HN 0.538 nan 8.360 nan 0.000 0.423 92 K N 0.479 120.916 120.400 0.063 0.000 2.556 92 K HA 0.606 4.926 4.320 0.001 0.000 0.274 92 K C -1.884 174.744 176.600 0.046 0.000 0.966 92 K CA -0.828 55.496 56.287 0.062 0.000 0.865 92 K CB 2.269 34.789 32.500 0.033 0.000 1.444 92 K HN 0.401 nan 8.250 nan 0.000 0.433 93 D N -0.033 120.390 120.400 0.037 0.000 2.769 93 D HA 0.377 5.017 4.640 0.001 0.000 0.219 93 D C -1.678 174.611 176.300 -0.018 0.000 1.245 93 D CA -0.178 53.836 54.000 0.022 0.000 0.801 93 D CB 2.593 43.430 40.800 0.061 0.000 1.598 93 D HN 0.567 nan 8.370 nan 0.000 0.485 94 S N 0.695 116.368 115.700 -0.045 0.000 2.568 94 S HA 0.799 5.270 4.470 0.001 0.000 0.302 94 S C -1.337 173.216 174.600 -0.079 0.000 1.082 94 S CA -0.754 57.388 58.200 -0.096 0.000 1.009 94 S CB 1.946 65.075 63.200 -0.118 0.000 1.069 94 S HN 0.419 nan 8.310 nan 0.000 0.500 95 V N 2.190 122.041 119.914 -0.104 0.000 2.760 95 V HA 0.720 4.841 4.120 0.001 0.000 0.309 95 V C -1.138 174.931 176.094 -0.042 0.000 1.077 95 V CA -0.078 62.200 62.300 -0.038 0.000 0.910 95 V CB 2.203 34.057 31.823 0.051 0.000 1.008 95 V HN 0.937 nan 8.190 nan 0.000 0.424 96 T N 7.470 122.015 114.554 -0.016 0.000 2.841 96 T HA 0.786 5.136 4.350 0.001 0.000 0.283 96 T C -0.952 173.789 174.700 0.069 0.000 1.000 96 T CA -0.168 61.883 62.100 -0.081 0.000 0.977 96 T CB 1.207 69.992 68.868 -0.138 0.000 0.979 96 T HN 0.735 nan 8.240 nan 0.000 0.446 97 F N -0.695 119.260 119.950 0.008 0.000 2.613 97 F HA 0.717 5.244 4.527 0.001 0.000 0.314 97 F C -0.809 175.011 175.800 0.033 0.000 1.075 97 F CA -1.420 56.596 58.000 0.025 0.000 0.945 97 F CB 0.870 39.900 39.000 0.050 0.000 1.310 97 F HN 0.215 nan 8.300 nan 0.000 0.467 98 D N 1.515 122.032 120.400 0.195 0.000 2.350 98 D HA 0.170 4.810 4.640 0.001 0.000 0.249 98 D C 1.182 177.590 176.300 0.180 0.000 1.119 98 D CA -0.176 53.883 54.000 0.097 0.000 0.886 98 D CB 2.274 43.126 40.800 0.086 0.000 1.195 98 D HN 0.481 nan 8.370 nan 0.000 0.437 99 V N 2.140 122.095 119.914 0.068 0.000 2.759 99 V HA -0.217 3.904 4.120 0.001 0.000 0.256 99 V C 2.276 178.430 176.094 0.100 0.000 1.080 99 V CA 1.921 64.278 62.300 0.096 0.000 1.101 99 V CB -0.578 31.262 31.823 0.028 0.000 0.698 99 V HN 0.625 nan 8.190 nan 0.000 0.477 100 S N -0.530 115.219 115.700 0.081 0.000 2.500 100 S HA -0.144 4.327 4.470 0.001 0.000 0.239 100 S C 1.753 176.400 174.600 0.078 0.000 0.989 100 S CA 0.733 58.975 58.200 0.069 0.000 0.951 100 S CB -0.326 62.907 63.200 0.054 0.000 0.759 100 S HN 0.507 nan 8.310 nan 0.000 0.523 101 K N 0.677 121.137 120.400 0.101 0.000 2.365 101 K HA 0.251 4.571 4.320 0.001 0.000 0.199 101 K C 0.629 177.240 176.600 0.018 0.000 1.045 101 K CA 0.273 56.599 56.287 0.065 0.000 0.962 101 K CB -0.268 32.274 32.500 0.070 0.000 0.759 101 K HN 0.493 nan 8.250 nan 0.000 0.469 102 L N 0.502 121.742 121.223 0.027 0.000 2.358 102 L HA 0.387 4.727 4.340 0.001 0.000 0.268 102 L C -0.020 176.946 176.870 0.160 0.000 1.032 102 L CA -0.854 53.997 54.840 0.019 0.000 0.805 102 L CB 1.171 43.189 42.059 -0.067 0.000 1.253 102 L HN -0.181 nan 8.230 nan 0.000 0.452 103 K N 1.046 121.627 120.400 0.302 0.000 2.482 103 K HA 0.321 4.641 4.320 0.001 0.000 0.251 103 K C -0.961 175.746 176.600 0.177 0.000 0.936 103 K CA -0.623 55.781 56.287 0.195 0.000 0.791 103 K CB 1.987 34.580 32.500 0.155 0.000 1.213 103 K HN 0.543 nan 8.250 nan 0.000 0.428 104 E N 1.262 121.526 120.200 0.105 0.000 2.384 104 E HA 0.111 4.462 4.350 0.001 0.000 0.266 104 E C 0.466 177.090 176.600 0.041 0.000 1.012 104 E CA 1.402 57.847 56.400 0.075 0.000 0.901 104 E CB 0.604 30.334 29.700 0.050 0.000 0.967 104 E HN 0.927 nan 8.360 nan 0.000 0.435 105 G N 2.830 111.642 108.800 0.020 0.000 2.157 105 G HA2 -0.262 3.699 3.960 0.001 0.000 0.248 105 G HA3 -0.262 3.699 3.960 0.001 0.000 0.248 105 G C 0.016 174.875 174.900 -0.068 0.000 0.979 105 G CA 0.428 45.519 45.100 -0.015 0.000 0.650 105 G HN 0.485 nan 8.290 nan 0.000 0.529 106 E N 0.505 120.633 120.200 -0.120 0.000 2.195 106 E HA 0.624 4.975 4.350 0.001 0.000 0.271 106 E C 0.117 176.446 176.600 -0.451 0.000 0.923 106 E CA -0.626 55.577 56.400 -0.328 0.000 0.790 106 E CB 0.699 30.100 29.700 -0.497 0.000 1.155 106 E HN 0.330 nan 8.360 nan 0.000 0.402 107 Q N 3.065 122.618 119.800 -0.412 0.000 2.349 107 Q HA 0.265 4.606 4.340 0.001 0.000 0.254 107 Q C -1.029 174.760 176.000 -0.351 0.000 0.980 107 Q CA -0.389 55.248 55.803 -0.277 0.000 0.924 107 Q CB 0.695 29.344 28.738 -0.147 0.000 1.209 107 Q HN 0.478 nan 8.270 nan 0.000 0.445 108 Y N 1.490 121.801 120.300 0.020 0.000 2.420 108 Y HA 0.485 5.036 4.550 0.001 0.000 0.334 108 Y C 0.148 176.075 175.900 0.044 0.000 1.094 108 Y CA -0.861 57.255 58.100 0.027 0.000 1.126 108 Y CB 1.277 39.752 38.460 0.024 0.000 1.217 108 Y HN 0.409 nan 8.280 nan 0.000 0.462 109 M N 4.118 123.859 119.600 0.235 0.000 2.395 109 M HA 0.366 4.847 4.480 0.001 0.000 0.307 109 M C -1.126 175.289 176.300 0.192 0.000 1.091 109 M CA -0.947 54.455 55.300 0.170 0.000 0.919 109 M CB 1.574 34.258 32.600 0.140 0.000 1.662 109 M HN 0.627 nan 8.290 nan 0.000 0.440 110 F N 2.077 122.022 119.950 -0.009 0.000 2.492 110 F HA 0.974 5.502 4.527 0.000 0.000 0.327 110 F C -1.165 174.532 175.800 -0.172 0.000 1.079 110 F CA -1.227 56.462 58.000 -0.519 0.000 0.967 110 F CB 1.183 39.794 39.000 -0.648 0.000 1.169 110 F HN 0.529 nan 8.300 nan 0.000 0.472 111 F N 0.312 120.180 119.950 -0.136 0.000 2.807 111 F HA 0.517 5.044 4.527 0.000 0.000 0.316 111 F C -1.647 174.259 175.800 0.176 0.000 1.162 111 F CA -1.972 56.068 58.000 0.067 0.000 0.910 111 F CB 0.375 39.328 39.000 -0.078 0.000 1.314 111 F HN 0.834 nan 8.300 nan 0.000 0.454 112 C N 2.204 121.747 119.300 0.404 0.000 2.295 112 C HA 0.527 4.987 4.460 0.001 0.000 0.331 112 C C 1.715 176.807 174.990 0.170 0.000 1.280 112 C CA 0.642 59.807 59.018 0.246 0.000 1.746 112 C CB 0.240 28.029 27.740 0.081 0.000 2.328 112 C HN 1.065 nan 8.230 nan 0.000 0.521 113 T N 2.978 117.623 114.554 0.151 0.000 2.777 113 T HA -0.036 4.315 4.350 0.001 0.000 0.266 113 T C -0.682 173.904 174.700 -0.189 0.000 1.040 113 T CA 1.757 63.904 62.100 0.078 0.000 1.141 113 T CB -1.218 67.724 68.868 0.123 0.000 0.868 113 T HN 0.731 nan 8.240 nan 0.000 0.444 114 P HA 0.025 nan 4.420 nan 0.000 0.231 114 P C -0.247 176.578 177.300 -0.791 0.000 1.168 114 P CA 1.007 63.622 63.100 -0.809 0.000 0.779 114 P CB -0.252 30.765 31.700 -1.137 0.000 0.844 115 H N 0.388 119.236 119.070 -0.370 0.000 2.336 115 H HA 0.216 4.773 4.556 0.001 0.000 0.230 115 H C -1.685 173.144 175.328 -0.832 0.000 1.426 115 H CA -1.838 53.717 56.048 -0.823 0.000 1.359 115 H CB 0.670 29.924 29.762 -0.847 0.000 1.555 115 H HN 0.075 nan 8.280 nan 0.000 0.512 116 P HA -0.220 nan 4.420 nan 0.000 0.226 116 P C 0.931 178.136 177.300 -0.158 0.000 1.146 116 P CA 0.978 63.954 63.100 -0.207 0.000 0.773 116 P CB -0.155 31.454 31.700 -0.151 0.000 0.772 117 F N -2.341 117.614 119.950 0.008 0.000 2.748 117 F HA 0.247 4.775 4.527 0.001 0.000 0.299 117 F C 1.236 177.029 175.800 -0.012 0.000 1.154 117 F CA -0.336 57.656 58.000 -0.013 0.000 1.446 117 F CB -1.382 37.608 39.000 -0.017 0.000 1.112 117 F HN -0.273 nan 8.300 nan 0.000 0.584 118 M N 3.466 122.941 119.600 -0.208 0.000 2.151 118 M HA 0.309 4.790 4.480 0.001 0.000 0.349 118 M C -0.522 175.858 176.300 0.133 0.000 1.284 118 M CA 0.070 55.282 55.300 -0.147 0.000 1.173 118 M CB 0.656 32.872 32.600 -0.639 0.000 1.469 118 M HN 0.257 nan 8.290 nan 0.000 0.439 119 K N 1.568 122.059 120.400 0.152 0.000 2.571 119 K HA 0.966 5.286 4.320 0.001 0.000 0.289 119 K C -0.915 175.428 176.600 -0.427 0.000 1.028 119 K CA -1.193 55.054 56.287 -0.067 0.000 0.895 119 K CB 1.968 34.434 32.500 -0.055 0.000 1.534 119 K HN 0.556 nan 8.250 nan 0.000 0.421 120 G N -0.046 108.122 108.800 -1.054 0.000 2.495 120 G HA2 0.478 4.438 3.960 0.001 0.000 0.294 120 G HA3 0.478 4.438 3.960 0.001 0.000 0.294 120 G C -1.334 173.188 174.900 -0.630 0.000 1.397 120 G CA -0.434 44.113 45.100 -0.922 0.000 0.790 120 G HN 0.829 nan 8.290 nan 0.000 0.486 121 T N -1.866 112.634 114.554 -0.090 0.000 2.934 121 T HA 0.750 5.100 4.350 0.001 0.000 0.283 121 T C -0.413 174.493 174.700 0.343 0.000 1.005 121 T CA -0.666 61.500 62.100 0.111 0.000 1.041 121 T CB 1.878 70.798 68.868 0.087 0.000 1.042 121 T HN 1.017 nan 8.240 nan 0.000 0.505 122 L N 1.411 122.822 121.223 0.312 0.000 2.438 122 L HA 0.684 5.025 4.340 0.001 0.000 0.270 122 L C -1.081 175.929 176.870 0.233 0.000 0.972 122 L CA -0.263 54.747 54.840 0.284 0.000 0.831 122 L CB 2.113 44.353 42.059 0.300 0.000 1.273 122 L HN 0.957 nan 8.230 nan 0.000 0.405 123 T N 4.347 118.986 114.554 0.141 0.000 2.900 123 T HA 0.484 4.835 4.350 0.001 0.000 0.295 123 T C -0.643 174.096 174.700 0.065 0.000 1.044 123 T CA -0.491 61.692 62.100 0.138 0.000 0.995 123 T CB 2.014 70.940 68.868 0.097 0.000 1.072 123 T HN 0.445 nan 8.240 nan 0.000 0.473 124 L N 0.000 121.279 121.223 0.093 0.000 2.949 124 L HA 0.000 4.340 4.340 0.001 0.000 0.249 124 L CA 0.000 54.865 54.840 0.042 0.000 0.813 124 L CB 0.000 42.108 42.059 0.082 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502