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 2uxc_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 R N 0.187 120.694 120.500 0.012 0.000 3.150 3 R HA 0.006 4.346 4.340 -0.000 0.000 0.279 3 R C -0.040 176.276 176.300 0.027 0.000 0.742 3 R CA 1.159 57.271 56.100 0.019 0.000 1.080 3 R CB -0.770 29.539 30.300 0.016 0.000 0.918 3 R HN 0.521 nan 8.270 nan 0.000 0.386 4 I N 2.708 123.301 120.570 0.037 0.000 5.247 4 I HA 0.260 4.430 4.170 -0.000 0.000 0.240 4 I C 0.787 176.933 176.117 0.049 0.000 0.809 4 I CA -0.305 61.023 61.300 0.045 0.000 2.363 4 I CB -0.605 37.430 38.000 0.059 0.000 1.461 4 I HN 0.672 nan 8.210 nan 0.000 0.496 5 A N 0.727 123.585 122.820 0.064 0.000 2.407 5 A HA 0.265 4.585 4.320 -0.000 0.000 0.257 5 A C 0.848 178.466 177.584 0.057 0.000 1.131 5 A CA 0.411 52.489 52.037 0.068 0.000 0.803 5 A CB -0.870 18.185 19.000 0.093 0.000 1.083 5 A HN 0.694 nan 8.150 nan 0.000 0.512 6 G N -0.748 108.086 108.800 0.056 0.000 2.477 6 G HA2 0.344 4.304 3.960 -0.000 0.000 0.290 6 G HA3 0.344 4.304 3.960 -0.000 0.000 0.290 6 G C 0.859 175.781 174.900 0.036 0.000 0.700 6 G CA 1.377 46.502 45.100 0.041 0.000 1.304 6 G HN 2.464 nan 8.290 nan 0.000 0.289 7 V N -1.566 118.366 119.914 0.030 0.000 1.811 7 V HA -0.266 3.854 4.120 -0.000 0.000 0.070 7 V C 0.685 176.799 176.094 0.034 0.000 0.464 7 V CA 1.901 64.217 62.300 0.026 0.000 1.436 7 V CB -2.112 29.721 31.823 0.017 0.000 1.695 7 V HN 0.680 nan 8.190 nan 0.000 0.836 8 E N 1.426 121.654 120.200 0.048 0.000 2.442 8 E HA 0.489 4.839 4.350 -0.000 0.000 0.262 8 E C 0.110 176.738 176.600 0.046 0.000 1.004 8 E CA 0.582 57.019 56.400 0.061 0.000 0.928 8 E CB 0.809 30.558 29.700 0.082 0.000 0.937 8 E HN 0.858 nan 8.360 nan 0.000 0.446 9 I N 1.170 121.765 120.570 0.041 0.000 2.901 9 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 9 I C -2.292 173.815 176.117 -0.016 0.000 1.553 9 I CA -1.641 59.667 61.300 0.015 0.000 0.829 9 I CB 0.555 38.561 38.000 0.009 0.000 1.840 9 I HN 0.161 nan 8.210 nan 0.000 0.606 10 P HA 0.442 nan 4.420 nan 0.000 0.271 10 P C -0.273 176.955 177.300 -0.120 0.000 1.233 10 P CA -0.203 62.820 63.100 -0.128 0.000 0.789 10 P CB 1.489 33.133 31.700 -0.093 0.000 0.951 11 R N 0.343 120.738 120.500 -0.175 0.000 2.733 11 R HA 0.222 4.562 4.340 -0.000 0.000 0.272 11 R C -0.313 175.922 176.300 -0.108 0.000 1.029 11 R CA -0.592 55.442 56.100 -0.110 0.000 0.888 11 R CB -0.168 30.082 30.300 -0.083 0.000 1.251 11 R HN 0.497 nan 8.270 nan 0.000 0.464 12 N N 1.687 120.347 118.700 -0.066 0.000 2.782 12 N HA -0.254 4.486 4.740 -0.000 0.000 0.274 12 N C -1.330 174.146 175.510 -0.057 0.000 0.962 12 N CA 1.628 54.648 53.050 -0.050 0.000 0.848 12 N CB -0.369 38.094 38.487 -0.040 0.000 0.923 12 N HN 0.495 nan 8.380 nan 0.000 0.575 13 K N 0.103 120.466 120.400 -0.061 0.000 2.597 13 K HA 0.240 4.560 4.320 -0.000 0.000 0.282 13 K C -0.568 176.012 176.600 -0.033 0.000 0.975 13 K CA -0.760 55.495 56.287 -0.054 0.000 0.867 13 K CB 1.528 33.966 32.500 -0.103 0.000 1.465 13 K HN 0.177 nan 8.250 nan 0.000 0.417 14 R N 1.281 121.775 120.500 -0.009 0.000 2.538 14 R HA -0.071 4.269 4.340 -0.000 0.000 0.273 14 R C 0.969 177.276 176.300 0.010 0.000 0.967 14 R CA 0.231 56.335 56.100 0.007 0.000 1.101 14 R CB 0.367 30.679 30.300 0.020 0.000 0.908 14 R HN 0.430 nan 8.270 nan 0.000 0.411 15 V N 3.636 123.561 119.914 0.018 0.000 2.295 15 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 15 V C 1.697 177.821 176.094 0.050 0.000 1.049 15 V CA 2.285 64.602 62.300 0.029 0.000 1.024 15 V CB -0.668 31.176 31.823 0.034 0.000 0.648 15 V HN 0.904 nan 8.190 nan 0.000 0.447 16 D N 0.681 121.113 120.400 0.053 0.000 2.106 16 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 16 D C 1.969 178.316 176.300 0.079 0.000 0.997 16 D CA 1.706 55.745 54.000 0.065 0.000 0.834 16 D CB -1.185 39.647 40.800 0.054 0.000 0.956 16 D HN 0.289 nan 8.370 nan 0.000 0.448 17 V N 1.397 121.358 119.914 0.079 0.000 2.219 17 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 17 V C 2.773 178.981 176.094 0.191 0.000 1.053 17 V CA 2.467 64.843 62.300 0.127 0.000 1.009 17 V CB -1.248 30.640 31.823 0.109 0.000 0.636 17 V HN 0.429 nan 8.190 nan 0.000 0.445 18 A N -0.386 122.478 122.820 0.072 0.000 1.903 18 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 18 A C 2.223 179.879 177.584 0.120 0.000 1.191 18 A CA 2.444 54.468 52.037 -0.022 0.000 0.638 18 A CB -0.792 18.160 19.000 -0.081 0.000 0.823 18 A HN 0.533 nan 8.150 nan 0.000 0.451 19 L N -0.962 120.330 121.223 0.115 0.000 2.081 19 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 19 L C 2.796 179.754 176.870 0.148 0.000 1.080 19 L CA 1.792 56.706 54.840 0.124 0.000 0.754 19 L CB -0.875 41.251 42.059 0.111 0.000 0.893 19 L HN 0.388 nan 8.230 nan 0.000 0.433 20 T N -1.313 113.343 114.554 0.171 0.000 2.699 20 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 20 T C 1.414 176.186 174.700 0.121 0.000 1.036 20 T CA 1.401 63.566 62.100 0.109 0.000 1.147 20 T CB -0.390 68.528 68.868 0.083 0.000 0.862 20 T HN 0.246 nan 8.240 nan 0.000 0.446 21 Y N 0.983 121.293 120.300 0.017 0.000 2.736 21 Y HA 0.105 4.655 4.550 -0.000 0.000 0.298 21 Y C 0.886 176.813 175.900 0.045 0.000 1.156 21 Y CA -0.292 57.825 58.100 0.029 0.000 1.384 21 Y CB -1.164 37.312 38.460 0.027 0.000 0.976 21 Y HN 0.295 nan 8.280 nan 0.000 0.556 22 I N -1.294 119.377 120.570 0.168 0.000 2.428 22 I HA 0.015 4.185 4.170 -0.000 0.000 0.296 22 I C 1.169 177.360 176.117 0.123 0.000 0.985 22 I CA -0.943 60.441 61.300 0.138 0.000 1.260 22 I CB 0.728 38.796 38.000 0.113 0.000 1.389 22 I HN -0.056 nan 8.210 nan 0.000 0.484 23 Y N 4.826 125.131 120.300 0.008 0.000 2.063 23 Y HA -0.219 4.331 4.550 -0.000 0.000 0.170 23 Y C 2.191 178.064 175.900 -0.045 0.000 0.844 23 Y CA 1.732 59.821 58.100 -0.019 0.000 0.798 23 Y CB -0.930 37.524 38.460 -0.010 0.000 0.855 23 Y HN 0.648 nan 8.280 nan 0.000 0.627 24 G N 0.886 109.488 108.800 -0.330 0.000 2.773 24 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.208 24 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.208 24 G C 0.207 174.906 174.900 -0.334 0.000 1.154 24 G CA 0.645 45.499 45.100 -0.411 0.000 0.769 24 G HN 0.277 nan 8.290 nan 0.000 0.555 25 I N -0.181 120.246 120.570 -0.238 0.000 2.441 25 I HA 0.594 4.764 4.170 -0.000 0.000 0.295 25 I C 0.709 176.709 176.117 -0.196 0.000 0.994 25 I CA -0.694 60.459 61.300 -0.244 0.000 1.144 25 I CB 2.107 40.046 38.000 -0.102 0.000 1.314 25 I HN 0.048 nan 8.210 nan 0.000 0.445 26 G N 3.758 112.425 108.800 -0.221 0.000 3.105 26 G HA2 0.329 4.289 3.960 -0.000 0.000 0.277 26 G HA3 0.329 4.289 3.960 -0.000 0.000 0.277 26 G C 0.309 175.147 174.900 -0.103 0.000 1.375 26 G CA -0.377 44.634 45.100 -0.150 0.000 0.962 26 G HN 0.403 nan 8.290 nan 0.000 0.541 27 K N -0.182 120.176 120.400 -0.069 0.000 2.034 27 K HA -0.167 4.153 4.320 -0.000 0.000 0.214 27 K C 2.740 179.321 176.600 -0.031 0.000 1.051 27 K CA 1.775 58.042 56.287 -0.033 0.000 0.931 27 K CB -0.992 31.492 32.500 -0.026 0.000 0.715 27 K HN 0.460 nan 8.250 nan 0.000 0.446 28 A N 1.803 124.588 122.820 -0.060 0.000 1.849 28 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 28 A C 2.297 179.860 177.584 -0.034 0.000 1.202 28 A CA 2.020 54.029 52.037 -0.047 0.000 0.629 28 A CB -0.655 18.299 19.000 -0.076 0.000 0.834 28 A HN 0.320 nan 8.150 nan 0.000 0.447 29 R N -0.671 119.733 120.500 -0.161 0.000 2.159 29 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 29 R C 2.408 178.762 176.300 0.090 0.000 1.131 29 R CA 1.009 56.974 56.100 -0.224 0.000 0.982 29 R CB -0.452 29.257 30.300 -0.986 0.000 0.868 29 R HN 0.574 nan 8.270 nan 0.000 0.453 30 A N 1.529 124.374 122.820 0.043 0.000 1.832 30 A HA -0.214 4.106 4.320 -0.000 0.000 0.214 30 A C 2.022 179.699 177.584 0.155 0.000 1.200 30 A CA 1.483 53.592 52.037 0.120 0.000 0.610 30 A CB -0.494 18.548 19.000 0.070 0.000 0.842 30 A HN 0.211 nan 8.150 nan 0.000 0.444 31 K N -0.231 120.232 120.400 0.105 0.000 2.173 31 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 31 K C 2.047 178.728 176.600 0.135 0.000 1.046 31 K CA 1.980 58.325 56.287 0.098 0.000 0.929 31 K CB -0.149 32.391 32.500 0.065 0.000 0.720 31 K HN 0.680 nan 8.250 nan 0.000 0.453 32 E N -0.374 119.946 120.200 0.199 0.000 2.047 32 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 32 E C 1.829 178.618 176.600 0.314 0.000 0.987 32 E CA 0.942 57.496 56.400 0.257 0.000 0.799 32 E CB -0.138 29.783 29.700 0.368 0.000 0.752 32 E HN 0.422 nan 8.360 nan 0.000 0.449 33 A N 1.375 124.481 122.820 0.476 0.000 1.902 33 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 33 A C 2.234 179.947 177.584 0.216 0.000 1.181 33 A CA 1.226 53.582 52.037 0.531 0.000 0.623 33 A CB -0.737 18.589 19.000 0.542 0.000 0.818 33 A HN 0.323 nan 8.150 nan 0.000 0.443 34 L N -0.806 120.517 121.223 0.167 0.000 2.131 34 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 34 L C 2.622 179.515 176.870 0.038 0.000 1.092 34 L CA 1.753 56.646 54.840 0.088 0.000 0.759 34 L CB -0.594 41.513 42.059 0.080 0.000 0.903 34 L HN 0.633 nan 8.230 nan 0.000 0.435 35 E N 1.203 121.429 120.200 0.043 0.000 2.006 35 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 35 E C 1.521 178.084 176.600 -0.061 0.000 0.993 35 E CA 1.050 57.453 56.400 0.005 0.000 0.808 35 E CB 0.101 29.818 29.700 0.030 0.000 0.764 35 E HN 0.317 nan 8.360 nan 0.000 0.449 36 K N -0.150 120.170 120.400 -0.135 0.000 2.699 36 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 36 K C 0.258 176.654 176.600 -0.342 0.000 1.008 36 K CA 0.511 56.613 56.287 -0.308 0.000 1.100 36 K CB 0.238 32.377 32.500 -0.602 0.000 0.878 36 K HN 0.110 nan 8.250 nan 0.000 0.496 37 T N -1.023 113.427 114.554 -0.172 0.000 3.252 37 T HA 0.076 4.426 4.350 -0.000 0.000 0.295 37 T C 0.310 174.979 174.700 -0.053 0.000 0.897 37 T CA 0.122 62.156 62.100 -0.110 0.000 0.905 37 T CB 1.078 69.918 68.868 -0.046 0.000 1.202 37 T HN 0.376 nan 8.240 nan 0.000 0.592 38 G N 2.700 111.473 108.800 -0.045 0.000 2.325 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.274 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.274 38 G C -0.270 174.625 174.900 -0.008 0.000 0.921 38 G CA 0.168 45.254 45.100 -0.024 0.000 1.340 38 G HN 0.623 nan 8.290 nan 0.000 0.447 39 I N 0.441 121.014 120.570 0.004 0.000 2.512 39 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 39 I C 0.473 176.600 176.117 0.017 0.000 1.069 39 I CA -0.941 60.366 61.300 0.012 0.000 1.056 39 I CB 1.913 39.927 38.000 0.022 0.000 1.229 39 I HN 0.422 nan 8.210 nan 0.000 0.429 40 N N 7.650 126.357 118.700 0.013 0.000 2.374 40 N HA -0.008 4.732 4.740 -0.000 0.000 0.269 40 N C -1.756 173.766 175.510 0.020 0.000 1.310 40 N CA -0.873 52.185 53.050 0.014 0.000 0.877 40 N CB 1.062 39.556 38.487 0.010 0.000 1.096 40 N HN 0.309 nan 8.380 nan 0.000 0.484 41 P HA -0.169 nan 4.420 nan 0.000 0.216 41 P C 0.785 178.101 177.300 0.026 0.000 1.150 41 P CA 1.169 64.288 63.100 0.031 0.000 0.837 41 P CB 0.136 31.856 31.700 0.033 0.000 0.786 42 A N -0.411 122.421 122.820 0.020 0.000 1.940 42 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 42 A C 1.096 178.688 177.584 0.013 0.000 1.176 42 A CA 1.645 53.691 52.037 0.016 0.000 0.631 42 A CB -2.171 16.837 19.000 0.013 0.000 0.814 42 A HN 0.346 nan 8.150 nan 0.000 0.446 43 T N -0.437 114.125 114.554 0.012 0.000 2.658 43 T HA 0.024 4.374 4.350 -0.000 0.000 0.252 43 T C 0.112 174.816 174.700 0.006 0.000 1.021 43 T CA 0.053 62.159 62.100 0.009 0.000 1.169 43 T CB -0.202 68.672 68.868 0.010 0.000 1.015 43 T HN 0.458 nan 8.240 nan 0.000 0.489 44 R N 3.318 123.819 120.500 0.001 0.000 2.421 44 R HA 0.250 4.590 4.340 -0.000 0.000 0.305 44 R C 1.400 177.696 176.300 -0.007 0.000 1.039 44 R CA -0.104 55.993 56.100 -0.005 0.000 1.003 44 R CB 0.016 30.312 30.300 -0.007 0.000 0.959 44 R HN 0.643 nan 8.270 nan 0.000 0.427 45 V N 5.561 125.467 119.914 -0.013 0.000 2.277 45 V HA -0.441 3.679 4.120 -0.000 0.000 0.255 45 V C 2.134 178.221 176.094 -0.012 0.000 1.074 45 V CA 2.583 64.875 62.300 -0.013 0.000 1.058 45 V CB -0.716 31.090 31.823 -0.029 0.000 0.656 45 V HN 0.910 nan 8.190 nan 0.000 0.449 46 K N 0.231 120.621 120.400 -0.017 0.000 2.360 46 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 46 K C 0.262 176.857 176.600 -0.007 0.000 1.046 46 K CA 1.875 58.154 56.287 -0.013 0.000 0.940 46 K CB -0.252 32.239 32.500 -0.016 0.000 0.748 46 K HN 0.462 nan 8.250 nan 0.000 0.465 47 D N 1.459 121.856 120.400 -0.005 0.000 3.123 47 D HA 0.230 4.870 4.640 -0.000 0.000 0.305 47 D C -0.580 175.721 176.300 0.001 0.000 1.373 47 D CA -0.109 53.890 54.000 -0.002 0.000 0.889 47 D CB 0.296 41.095 40.800 -0.002 0.000 1.070 47 D HN 0.163 nan 8.370 nan 0.000 0.494 48 L N 0.108 121.332 121.223 0.002 0.000 2.334 48 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 48 L C 0.724 177.597 176.870 0.005 0.000 1.013 48 L CA -0.676 54.167 54.840 0.005 0.000 0.816 48 L CB 1.962 44.026 42.059 0.008 0.000 1.278 48 L HN -0.175 nan 8.230 nan 0.000 0.431 49 T N 0.389 114.947 114.554 0.006 0.000 2.901 49 T HA -0.022 4.328 4.350 -0.000 0.000 0.301 49 T C 0.997 175.701 174.700 0.006 0.000 1.012 49 T CA -0.178 61.925 62.100 0.005 0.000 1.135 49 T CB 1.331 70.201 68.868 0.004 0.000 0.936 49 T HN 0.649 nan 8.240 nan 0.000 0.539 50 E N 3.137 123.340 120.200 0.005 0.000 2.130 50 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 50 E C 2.168 178.773 176.600 0.007 0.000 0.998 50 E CA 1.877 58.280 56.400 0.006 0.000 0.806 50 E CB -0.514 29.189 29.700 0.004 0.000 0.738 50 E HN 0.735 nan 8.360 nan 0.000 0.459 51 A N 0.630 123.453 122.820 0.005 0.000 1.908 51 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 51 A C 2.091 179.679 177.584 0.008 0.000 1.181 51 A CA 1.917 53.957 52.037 0.005 0.000 0.627 51 A CB -0.637 18.364 19.000 0.002 0.000 0.818 51 A HN 0.439 nan 8.150 nan 0.000 0.445 52 E N -0.414 119.791 120.200 0.009 0.000 2.028 52 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 52 E C 1.999 178.612 176.600 0.022 0.000 0.988 52 E CA 1.205 57.613 56.400 0.014 0.000 0.799 52 E CB -0.429 29.279 29.700 0.013 0.000 0.755 52 E HN 0.333 nan 8.360 nan 0.000 0.447 53 V N 1.552 121.478 119.914 0.021 0.000 2.317 53 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 53 V C 2.421 178.532 176.094 0.028 0.000 1.065 53 V CA 1.648 63.964 62.300 0.025 0.000 1.049 53 V CB -0.559 31.275 31.823 0.019 0.000 0.651 53 V HN 0.138 nan 8.190 nan 0.000 0.450 54 V N -0.381 119.546 119.914 0.022 0.000 2.287 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 54 V C 2.556 178.666 176.094 0.028 0.000 1.053 54 V CA 2.331 64.644 62.300 0.021 0.000 1.027 54 V CB -0.796 31.035 31.823 0.014 0.000 0.646 54 V HN 0.474 nan 8.190 nan 0.000 0.447 55 R N -0.564 119.952 120.500 0.026 0.000 2.083 55 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 55 R C 2.384 178.724 176.300 0.066 0.000 1.137 55 R CA 1.567 57.686 56.100 0.032 0.000 0.951 55 R CB -0.536 29.773 30.300 0.014 0.000 0.851 55 R HN 0.399 nan 8.270 nan 0.000 0.434 56 L N 0.435 121.700 121.223 0.071 0.000 1.971 56 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 56 L C 2.842 179.770 176.870 0.097 0.000 1.072 56 L CA 1.612 56.517 54.840 0.107 0.000 0.758 56 L CB -0.368 41.745 42.059 0.088 0.000 0.889 56 L HN 0.226 nan 8.230 nan 0.000 0.433 57 R N -0.368 120.171 120.500 0.064 0.000 2.096 57 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 57 R C 2.208 178.529 176.300 0.035 0.000 1.139 57 R CA 1.840 57.968 56.100 0.048 0.000 0.952 57 R CB -0.062 30.260 30.300 0.036 0.000 0.854 57 R HN 0.377 nan 8.270 nan 0.000 0.436 58 E N -0.107 120.118 120.200 0.041 0.000 2.023 58 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 58 E C 1.813 178.433 176.600 0.033 0.000 1.003 58 E CA 1.350 57.770 56.400 0.032 0.000 0.809 58 E CB -0.919 28.803 29.700 0.037 0.000 0.755 58 E HN 0.430 nan 8.360 nan 0.000 0.449 59 Y N 1.903 122.153 120.300 -0.083 0.000 2.207 59 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 59 Y C 2.207 177.965 175.900 -0.237 0.000 1.156 59 Y CA 1.007 59.013 58.100 -0.157 0.000 1.182 59 Y CB -0.384 37.989 38.460 -0.145 0.000 0.979 59 Y HN -0.181 nan 8.280 nan 0.000 0.521 60 V N 0.462 120.216 119.914 -0.267 0.000 2.249 60 V HA -0.236 3.884 4.120 -0.000 0.000 0.239 60 V C 2.130 178.126 176.094 -0.163 0.000 1.038 60 V CA 2.065 64.192 62.300 -0.288 0.000 1.005 60 V CB -0.706 31.137 31.823 0.034 0.000 0.646 60 V HN 0.286 nan 8.190 nan 0.000 0.455 61 E N 0.514 120.684 120.200 -0.049 0.000 2.339 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.201 61 E C 0.320 176.887 176.600 -0.055 0.000 1.015 61 E CA 0.897 57.287 56.400 -0.016 0.000 0.841 61 E CB -0.246 29.456 29.700 0.005 0.000 0.754 61 E HN 0.652 nan 8.360 nan 0.000 0.508 62 N N -0.679 117.944 118.700 -0.129 0.000 2.623 62 N HA 0.110 4.850 4.740 -0.000 0.000 0.256 62 N C -0.403 174.931 175.510 -0.293 0.000 1.045 62 N CA -0.045 52.922 53.050 -0.138 0.000 0.863 62 N CB 1.734 40.175 38.487 -0.076 0.000 1.182 62 N HN -0.128 nan 8.380 nan 0.000 0.523 63 T N 0.085 114.434 114.554 -0.342 0.000 4.117 63 T HA -0.017 4.333 4.350 -0.000 0.000 0.285 63 T C -1.631 172.761 174.700 -0.513 0.000 1.475 63 T CA -0.021 61.717 62.100 -0.603 0.000 1.894 63 T CB -0.282 67.811 68.868 -1.292 0.000 0.965 63 T HN 0.428 nan 8.240 nan 0.000 0.812 64 W N 2.275 123.493 121.300 -0.137 0.000 3.031 64 W HA 0.669 5.329 4.660 -0.000 0.000 0.337 64 W C -0.394 176.089 176.519 -0.060 0.000 1.187 64 W CA -1.039 56.249 57.345 -0.095 0.000 1.166 64 W CB 1.439 30.831 29.460 -0.114 0.000 1.437 64 W HN 0.102 nan 8.180 nan 0.000 0.551 65 K N 1.808 122.335 120.400 0.213 0.000 2.234 65 K HA 0.671 4.991 4.320 -0.000 0.000 0.282 65 K C -0.739 175.932 176.600 0.119 0.000 1.039 65 K CA 0.021 56.383 56.287 0.124 0.000 0.928 65 K CB 0.632 33.184 32.500 0.086 0.000 1.039 65 K HN 0.468 nan 8.250 nan 0.000 0.470 66 L N 2.083 123.382 121.223 0.125 0.000 2.301 66 L HA 0.413 4.753 4.340 -0.000 0.000 0.249 66 L C 0.071 177.061 176.870 0.200 0.000 1.069 66 L CA -1.256 53.677 54.840 0.155 0.000 0.865 66 L CB 1.222 43.367 42.059 0.143 0.000 1.467 66 L HN 0.748 nan 8.230 nan 0.000 0.419 67 E N 0.427 120.805 120.200 0.296 0.000 3.901 67 E HA -0.310 4.040 4.350 -0.000 0.000 0.244 67 E C 1.238 177.869 176.600 0.051 0.000 1.541 67 E CA 1.341 57.836 56.400 0.159 0.000 2.460 67 E CB -0.963 28.781 29.700 0.075 0.000 2.111 67 E HN 1.007 nan 8.360 nan 0.000 0.428 68 G N 0.662 109.434 108.800 -0.045 0.000 2.803 68 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.227 68 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.227 68 G C 1.375 176.274 174.900 -0.001 0.000 1.129 68 G CA 2.066 47.135 45.100 -0.051 0.000 0.755 68 G HN 0.664 nan 8.290 nan 0.000 0.634 69 E N -0.168 120.051 120.200 0.033 0.000 2.085 69 E HA -0.104 4.247 4.350 -0.000 0.000 0.194 69 E C 2.437 179.076 176.600 0.065 0.000 0.994 69 E CA 0.931 57.357 56.400 0.043 0.000 0.801 69 E CB -0.246 29.483 29.700 0.048 0.000 0.743 69 E HN 0.507 nan 8.360 nan 0.000 0.453 70 L N 0.429 121.723 121.223 0.117 0.000 1.988 70 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 70 L C 2.717 179.685 176.870 0.163 0.000 1.071 70 L CA 1.401 56.336 54.840 0.158 0.000 0.744 70 L CB -0.309 41.907 42.059 0.261 0.000 0.893 70 L HN 0.175 nan 8.230 nan 0.000 0.433 71 R N -0.070 120.537 120.500 0.180 0.000 2.143 71 R HA -0.264 4.076 4.340 -0.000 0.000 0.239 71 R C 2.255 178.575 176.300 0.033 0.000 1.126 71 R CA 1.819 57.965 56.100 0.077 0.000 0.927 71 R CB -0.974 29.257 30.300 -0.115 0.000 0.860 71 R HN 0.507 nan 8.270 nan 0.000 0.433 72 A N 1.139 123.964 122.820 0.007 0.000 1.958 72 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 72 A C 2.121 179.709 177.584 0.007 0.000 1.178 72 A CA 2.003 54.040 52.037 -0.001 0.000 0.642 72 A CB -0.631 18.368 19.000 -0.002 0.000 0.816 72 A HN 0.566 nan 8.150 nan 0.000 0.453 73 E N -0.360 119.854 120.200 0.023 0.000 2.015 73 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 73 E C 1.983 178.589 176.600 0.010 0.000 0.991 73 E CA 1.574 57.986 56.400 0.018 0.000 0.802 73 E CB -0.208 29.510 29.700 0.030 0.000 0.759 73 E HN 0.308 nan 8.360 nan 0.000 0.447 74 V N 1.682 121.611 119.914 0.025 0.000 2.252 74 V HA -0.338 3.781 4.120 -0.000 0.000 0.249 74 V C 2.580 178.663 176.094 -0.019 0.000 1.056 74 V CA 2.137 64.445 62.300 0.013 0.000 1.022 74 V CB -1.028 30.824 31.823 0.047 0.000 0.641 74 V HN 0.499 nan 8.190 nan 0.000 0.445 75 A N -0.288 122.524 122.820 -0.013 0.000 1.948 75 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 75 A C 2.379 179.932 177.584 -0.051 0.000 1.177 75 A CA 2.393 54.407 52.037 -0.038 0.000 0.636 75 A CB -0.739 18.245 19.000 -0.027 0.000 0.815 75 A HN 0.636 nan 8.150 nan 0.000 0.449 76 A N -0.136 122.664 122.820 -0.033 0.000 1.897 76 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 76 A C 1.962 179.520 177.584 -0.044 0.000 1.181 76 A CA 1.463 53.481 52.037 -0.033 0.000 0.620 76 A CB -0.576 18.414 19.000 -0.017 0.000 0.821 76 A HN 0.533 nan 8.150 nan 0.000 0.443 77 N N 0.168 118.843 118.700 -0.043 0.000 2.149 77 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 77 N C 1.666 177.122 175.510 -0.090 0.000 1.019 77 N CA 1.561 54.582 53.050 -0.048 0.000 0.857 77 N CB -0.334 38.132 38.487 -0.035 0.000 0.997 77 N HN 0.584 nan 8.380 nan 0.000 0.426 78 I N 1.025 121.507 120.570 -0.147 0.000 2.193 78 I HA -0.199 3.970 4.170 -0.000 0.000 0.240 78 I C 2.373 178.377 176.117 -0.188 0.000 1.084 78 I CA 0.818 61.950 61.300 -0.280 0.000 1.365 78 I CB -0.218 37.538 38.000 -0.407 0.000 1.064 78 I HN 0.056 nan 8.210 nan 0.000 0.410 79 K N 1.036 121.364 120.400 -0.120 0.000 2.360 79 K HA -0.195 4.125 4.320 -0.000 0.000 0.201 79 K C 2.178 178.746 176.600 -0.054 0.000 1.046 79 K CA 1.076 57.319 56.287 -0.074 0.000 0.940 79 K CB 0.070 32.540 32.500 -0.050 0.000 0.748 79 K HN 0.214 nan 8.250 nan 0.000 0.465 80 R N 0.668 121.135 120.500 -0.056 0.000 2.089 80 R HA -0.080 4.260 4.340 -0.000 0.000 0.222 80 R C 2.384 178.670 176.300 -0.023 0.000 1.151 80 R CA 1.767 57.847 56.100 -0.032 0.000 0.908 80 R CB -0.567 29.717 30.300 -0.028 0.000 0.813 80 R HN 0.303 nan 8.270 nan 0.000 0.440 81 L N -0.765 120.444 121.223 -0.024 0.000 2.450 81 L HA -0.045 4.295 4.340 -0.000 0.000 0.224 81 L C 2.169 179.043 176.870 0.007 0.000 1.149 81 L CA 1.157 55.998 54.840 0.003 0.000 0.816 81 L CB -0.427 41.644 42.059 0.020 0.000 0.932 81 L HN 0.299 nan 8.230 nan 0.000 0.449 82 M N 0.007 119.595 119.600 -0.018 0.000 2.357 82 M HA -0.061 4.419 4.480 -0.000 0.000 0.266 82 M C 1.552 177.850 176.300 -0.003 0.000 1.095 82 M CA 1.169 56.465 55.300 -0.008 0.000 1.156 82 M CB 0.033 32.613 32.600 -0.032 0.000 1.365 82 M HN 0.177 nan 8.290 nan 0.000 0.447 83 D N 1.412 121.806 120.400 -0.010 0.000 2.178 83 D HA 0.001 4.641 4.640 -0.000 0.000 0.202 83 D C 0.841 177.143 176.300 0.004 0.000 0.974 83 D CA 0.861 54.859 54.000 -0.004 0.000 0.841 83 D CB -0.170 40.626 40.800 -0.008 0.000 0.953 83 D HN 0.489 nan 8.370 nan 0.000 0.478 84 I N -2.817 117.758 120.570 0.008 0.000 2.677 84 I HA 0.381 4.551 4.170 -0.000 0.000 0.305 84 I C 1.521 177.653 176.117 0.024 0.000 0.988 84 I CA -0.732 60.577 61.300 0.015 0.000 1.260 84 I CB 1.376 39.386 38.000 0.017 0.000 1.410 84 I HN -0.236 nan 8.210 nan 0.000 0.523 85 G N 3.073 111.890 108.800 0.029 0.000 2.687 85 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.209 85 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.209 85 G C 0.721 175.657 174.900 0.060 0.000 1.146 85 G CA -0.033 45.091 45.100 0.039 0.000 0.787 85 G HN 0.799 nan 8.290 nan 0.000 0.532 86 C N -0.434 118.902 119.300 0.060 0.000 2.674 86 C HA -0.006 4.454 4.460 -0.000 0.000 0.405 86 C C 1.905 176.969 174.990 0.124 0.000 1.285 86 C CA -0.197 58.874 59.018 0.088 0.000 1.845 86 C CB -0.255 27.527 27.740 0.070 0.000 2.689 86 C HN 0.571 nan 8.230 nan 0.000 0.643 87 Y N 3.673 123.987 120.300 0.024 0.000 2.109 87 Y HA -0.018 4.532 4.550 -0.000 0.000 0.285 87 Y C 2.495 178.413 175.900 0.030 0.000 1.131 87 Y CA 2.226 60.338 58.100 0.020 0.000 1.121 87 Y CB -0.507 37.960 38.460 0.012 0.000 0.987 87 Y HN 0.777 nan 8.280 nan 0.000 0.495 88 R N -0.034 120.417 120.500 -0.081 0.000 2.154 88 R HA -0.203 4.137 4.340 -0.000 0.000 0.248 88 R C 2.523 178.802 176.300 -0.035 0.000 1.155 88 R CA 1.252 57.267 56.100 -0.142 0.000 0.979 88 R CB -1.085 29.242 30.300 0.046 0.000 0.869 88 R HN 0.571 nan 8.270 nan 0.000 0.452 89 G N 1.287 110.100 108.800 0.022 0.000 2.446 89 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 89 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 89 G C 1.414 176.322 174.900 0.013 0.000 1.168 89 G CA 0.658 45.788 45.100 0.051 0.000 0.771 89 G HN 0.145 nan 8.290 nan 0.000 0.551 90 L N 0.011 121.199 121.223 -0.058 0.000 1.989 90 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 90 L C 3.241 180.036 176.870 -0.125 0.000 1.071 90 L CA 1.196 55.992 54.840 -0.075 0.000 0.749 90 L CB -0.371 41.645 42.059 -0.072 0.000 0.890 90 L HN 0.091 nan 8.230 nan 0.000 0.431 91 R N -0.665 119.673 120.500 -0.270 0.000 2.103 91 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 91 R C 2.130 178.311 176.300 -0.198 0.000 1.142 91 R CA 1.370 57.298 56.100 -0.285 0.000 0.960 91 R CB -1.348 28.694 30.300 -0.431 0.000 0.858 91 R HN 0.521 nan 8.270 nan 0.000 0.439 92 H N 0.397 119.396 119.070 -0.118 0.000 2.457 92 H HA 0.054 4.610 4.556 -0.000 0.000 0.294 92 H C 2.090 177.384 175.328 -0.056 0.000 1.064 92 H CA 1.007 57.011 56.048 -0.073 0.000 1.330 92 H CB 0.202 29.928 29.762 -0.060 0.000 1.395 92 H HN 0.196 nan 8.280 nan 0.000 0.541 93 R N 0.115 120.644 120.500 0.050 0.000 2.093 93 R HA 0.010 4.350 4.340 -0.000 0.000 0.224 93 R C 2.115 178.413 176.300 -0.003 0.000 1.101 93 R CA 0.438 56.550 56.100 0.020 0.000 0.979 93 R CB 0.285 30.589 30.300 0.007 0.000 0.877 93 R HN 0.118 nan 8.270 nan 0.000 0.441 94 R N -0.330 120.153 120.500 -0.028 0.000 2.240 94 R HA 0.089 4.429 4.340 -0.000 0.000 0.203 94 R C 1.016 177.295 176.300 -0.034 0.000 1.011 94 R CA 0.830 56.911 56.100 -0.032 0.000 1.007 94 R CB -0.124 30.149 30.300 -0.045 0.000 0.911 94 R HN 0.419 nan 8.270 nan 0.000 0.468 95 G N 1.597 110.371 108.800 -0.044 0.000 2.212 95 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.255 95 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.255 95 G C -0.233 174.629 174.900 -0.064 0.000 1.062 95 G CA 0.043 45.117 45.100 -0.043 0.000 0.815 95 G HN 0.191 nan 8.290 nan 0.000 0.497 96 L N 0.583 121.747 121.223 -0.099 0.000 2.342 96 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 96 L C -1.699 175.087 176.870 -0.139 0.000 1.008 96 L CA -2.750 52.033 54.840 -0.096 0.000 0.818 96 L CB 2.078 44.088 42.059 -0.081 0.000 1.296 96 L HN -0.093 nan 8.230 nan 0.000 0.427 97 P HA -0.107 nan 4.420 nan 0.000 0.261 97 P C 0.233 177.443 177.300 -0.150 0.000 1.165 97 P CA 0.252 63.286 63.100 -0.110 0.000 0.759 97 P CB 0.575 32.239 31.700 -0.060 0.000 0.772 98 V N 3.371 123.171 119.914 -0.191 0.000 3.444 98 V HA 0.146 4.266 4.120 -0.000 0.000 0.308 98 V C 1.477 177.521 176.094 -0.084 0.000 1.371 98 V CA 0.601 62.773 62.300 -0.212 0.000 1.141 98 V CB -0.985 30.623 31.823 -0.358 0.000 1.037 98 V HN 0.510 nan 8.190 nan 0.000 0.433 99 R N 0.889 121.362 120.500 -0.045 0.000 2.816 99 R HA 0.408 4.748 4.340 -0.000 0.000 0.382 99 R C 1.138 177.448 176.300 0.017 0.000 1.140 99 R CA 0.243 56.341 56.100 -0.003 0.000 1.050 99 R CB 0.844 31.138 30.300 -0.010 0.000 1.396 99 R HN 0.397 nan 8.270 nan 0.000 0.583 100 G N 1.876 110.700 108.800 0.040 0.000 2.323 100 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.292 100 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.292 100 G C -0.219 174.696 174.900 0.024 0.000 1.040 100 G CA 0.279 45.409 45.100 0.049 0.000 0.942 100 G HN 0.353 nan 8.290 nan 0.000 0.506 101 Q N -0.918 118.889 119.800 0.012 0.000 2.214 101 Q HA 0.604 4.944 4.340 -0.000 0.000 0.251 101 Q C 0.784 176.787 176.000 0.006 0.000 0.936 101 Q CA -0.813 54.992 55.803 0.003 0.000 0.894 101 Q CB 0.891 29.624 28.738 -0.008 0.000 1.252 101 Q HN 0.687 nan 8.270 nan 0.000 0.448 102 R N -0.394 120.108 120.500 0.004 0.000 2.570 102 R HA 0.113 4.453 4.340 -0.000 0.000 0.277 102 R C 0.253 176.554 176.300 0.001 0.000 1.039 102 R CA 0.571 56.673 56.100 0.005 0.000 1.065 102 R CB 0.174 30.475 30.300 0.002 0.000 0.964 102 R HN 0.786 nan 8.270 nan 0.000 0.428 103 T N -0.693 113.863 114.554 0.004 0.000 3.054 103 T HA 0.104 4.454 4.350 -0.000 0.000 0.255 103 T C 1.521 176.221 174.700 -0.001 0.000 1.035 103 T CA -0.333 61.766 62.100 -0.001 0.000 0.941 103 T CB 0.022 68.890 68.868 0.001 0.000 1.026 103 T HN 0.724 nan 8.240 nan 0.000 0.533 104 R N 1.812 122.312 120.500 0.001 0.000 2.115 104 R HA 0.014 4.354 4.340 -0.000 0.000 0.230 104 R C 0.371 176.670 176.300 -0.001 0.000 1.111 104 R CA 1.609 57.710 56.100 0.001 0.000 0.976 104 R CB -0.074 30.227 30.300 0.001 0.000 0.870 104 R HN 0.603 nan 8.270 nan 0.000 0.445 105 T N -3.638 110.915 114.554 -0.002 0.000 2.885 105 T HA 0.295 4.645 4.350 -0.000 0.000 0.322 105 T C -0.513 174.184 174.700 -0.005 0.000 1.387 105 T CA -0.626 61.472 62.100 -0.004 0.000 1.041 105 T CB 1.581 70.448 68.868 -0.003 0.000 1.287 105 T HN 0.241 nan 8.240 nan 0.000 0.491 106 N N -0.631 118.065 118.700 -0.006 0.000 2.984 106 N HA -0.136 4.604 4.740 -0.000 0.000 0.227 106 N C 0.639 176.143 175.510 -0.010 0.000 0.903 106 N CA 1.324 54.369 53.050 -0.008 0.000 0.995 106 N CB -1.574 36.909 38.487 -0.007 0.000 1.065 106 N HN 1.258 nan 8.380 nan 0.000 0.585 107 A N 0.407 123.220 122.820 -0.012 0.000 2.543 107 A HA 0.169 4.489 4.320 -0.000 0.000 0.258 107 A C 1.674 179.249 177.584 -0.017 0.000 1.391 107 A CA 0.025 52.052 52.037 -0.017 0.000 1.066 107 A CB -0.058 18.931 19.000 -0.019 0.000 0.972 107 A HN 0.119 nan 8.150 nan 0.000 0.560 108 R N -0.488 120.005 120.500 -0.013 0.000 2.096 108 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 108 R C 1.762 178.054 176.300 -0.013 0.000 1.127 108 R CA 1.913 58.006 56.100 -0.012 0.000 0.968 108 R CB -1.576 28.719 30.300 -0.009 0.000 0.861 108 R HN 0.488 nan 8.270 nan 0.000 0.440 109 T N 0.881 115.426 114.554 -0.014 0.000 2.746 109 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 109 T C 1.937 176.628 174.700 -0.016 0.000 1.039 109 T CA 1.571 63.663 62.100 -0.014 0.000 1.142 109 T CB -0.095 68.764 68.868 -0.014 0.000 0.866 109 T HN 0.084 nan 8.240 nan 0.000 0.444 110 R N 0.994 121.481 120.500 -0.022 0.000 2.093 110 R HA 0.143 4.483 4.340 -0.000 0.000 0.224 110 R C 2.138 178.424 176.300 -0.024 0.000 1.101 110 R CA 1.226 57.309 56.100 -0.029 0.000 0.979 110 R CB 0.011 30.284 30.300 -0.046 0.000 0.877 110 R HN 0.286 nan 8.270 nan 0.000 0.441 111 K N -0.966 119.422 120.400 -0.021 0.000 2.314 111 K HA 0.225 4.545 4.320 -0.000 0.000 0.198 111 K C 0.916 177.509 176.600 -0.012 0.000 1.045 111 K CA 0.511 56.788 56.287 -0.017 0.000 0.988 111 K CB 0.288 32.779 32.500 -0.015 0.000 0.783 111 K HN 0.327 nan 8.250 nan 0.000 0.484 112 G N 1.558 110.351 108.800 -0.011 0.000 2.512 112 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 112 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 112 G C -2.438 172.458 174.900 -0.007 0.000 1.199 112 G CA -0.735 44.360 45.100 -0.008 0.000 0.941 112 G HN 0.065 nan 8.290 nan 0.000 0.569 113 P HA 0.306 nan 4.420 nan 0.000 0.268 113 P C 0.153 177.450 177.300 -0.005 0.000 1.208 113 P CA 0.151 63.248 63.100 -0.005 0.000 0.777 113 P CB 0.270 31.968 31.700 -0.004 0.000 0.875 114 R N 1.932 122.429 120.500 -0.005 0.000 2.340 114 R HA 0.193 4.533 4.340 -0.000 0.000 0.300 114 R C -0.065 176.233 176.300 -0.004 0.000 1.069 114 R CA -0.277 55.820 56.100 -0.004 0.000 0.984 114 R CB 0.370 30.668 30.300 -0.004 0.000 1.003 114 R HN 0.255 nan 8.270 nan 0.000 0.459 115 K N 1.968 122.365 120.400 -0.004 0.000 2.403 115 K HA 0.132 4.452 4.320 -0.000 0.000 0.235 115 K C -0.637 175.961 176.600 -0.003 0.000 1.142 115 K CA -0.073 56.212 56.287 -0.003 0.000 1.114 115 K CB 1.025 33.523 32.500 -0.003 0.000 1.777 115 K HN 0.431 nan 8.250 nan 0.000 0.424 116 T N 1.096 115.649 114.554 -0.002 0.000 2.902 116 T HA 0.170 4.520 4.350 -0.000 0.000 0.301 116 T C 0.638 175.337 174.700 -0.002 0.000 1.012 116 T CA -0.366 61.732 62.100 -0.002 0.000 1.151 116 T CB 0.282 69.148 68.868 -0.002 0.000 0.946 116 T HN 0.281 nan 8.240 nan 0.000 0.542 117 V N 0.304 120.217 119.914 -0.001 0.000 3.184 117 V HA 1.001 5.121 4.120 -0.000 0.000 0.308 117 V C 0.191 176.285 176.094 -0.001 0.000 1.243 117 V CA -1.481 60.818 62.300 -0.001 0.000 1.058 117 V CB 1.075 32.897 31.823 -0.001 0.000 1.183 117 V HN 0.947 nan 8.190 nan 0.000 0.471 118 A N -0.549 122.271 122.820 -0.001 0.000 2.304 118 A HA 0.859 5.179 4.320 -0.000 0.000 0.271 118 A C 0.379 177.963 177.584 -0.001 0.000 1.091 118 A CA 0.169 52.205 52.037 -0.001 0.000 0.812 118 A CB 0.278 19.278 19.000 -0.001 0.000 1.056 118 A HN 1.891 nan 8.150 nan 0.000 0.489 119 G N -0.339 108.461 108.800 -0.001 0.000 2.568 119 G HA2 0.513 4.473 3.960 -0.000 0.000 0.313 119 G HA3 0.513 4.473 3.960 -0.000 0.000 0.313 119 G C -0.485 174.415 174.900 -0.000 0.000 1.227 119 G CA -0.798 44.302 45.100 -0.001 0.000 0.979 119 G HN 0.833 nan 8.290 nan 0.000 0.486 120 K N 0.627 121.026 120.400 -0.000 0.000 2.383 120 K HA 0.181 4.501 4.320 -0.000 0.000 0.286 120 K C -0.294 176.306 176.600 -0.000 0.000 1.051 120 K CA -0.312 55.975 56.287 -0.000 0.000 0.974 120 K CB 0.297 32.797 32.500 -0.000 0.000 0.968 120 K HN 0.079 nan 8.250 nan 0.000 0.475 121 K N 3.193 123.593 120.400 -0.000 0.000 2.298 121 K HA 0.023 4.343 4.320 -0.000 0.000 0.280 121 K C -0.603 175.996 176.600 -0.000 0.000 1.032 121 K CA 0.194 56.481 56.287 -0.000 0.000 0.958 121 K CB 0.798 33.298 32.500 -0.000 0.000 0.978 121 K HN 0.576 nan 8.250 nan 0.000 0.472 122 K N 0.785 121.185 120.400 -0.000 0.000 3.335 122 K HA -0.164 4.156 4.320 -0.000 0.000 0.271 122 K C -1.811 174.789 176.600 -0.000 0.000 1.105 122 K CA 0.967 57.254 56.287 -0.000 0.000 0.799 122 K CB -1.425 31.075 32.500 -0.000 0.000 1.309 122 K HN 0.687 nan 8.250 nan 0.000 0.469 123 A N 1.910 124.729 122.820 -0.000 0.000 2.475 123 A HA 0.454 4.774 4.320 -0.000 0.000 0.300 123 A C -2.716 174.868 177.584 -0.000 0.000 1.089 123 A CA -1.009 51.028 52.037 -0.000 0.000 0.948 123 A CB 0.637 19.637 19.000 -0.000 0.000 1.508 123 A HN 0.126 nan 8.150 nan 0.000 0.385 124 P HA 0.301 nan 4.420 nan 0.000 0.269 124 P C 0.738 178.038 177.300 -0.001 0.000 1.263 124 P CA -0.217 62.883 63.100 -0.001 0.000 0.813 124 P CB 0.724 32.424 31.700 -0.001 0.000 0.868 125 R N 2.280 122.779 120.500 -0.001 0.000 2.313 125 R HA 0.092 4.432 4.340 -0.000 0.000 0.199 125 R C 0.733 177.032 176.300 -0.001 0.000 0.958 125 R CA 0.059 56.158 56.100 -0.001 0.000 1.047 125 R CB -0.787 29.513 30.300 -0.001 0.000 0.955 125 R HN 0.210 nan 8.270 nan 0.000 0.481 126 K N 0.000 120.399 120.400 -0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543