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 2z4k_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 M N 2.380 121.974 119.600 -0.009 0.000 2.869 2 M HA 0.283 4.763 4.480 0.000 0.000 0.299 2 M C 1.025 177.318 176.300 -0.011 0.000 1.508 2 M CA 0.427 55.721 55.300 -0.011 0.000 1.551 2 M CB -0.694 31.900 32.600 -0.010 0.000 1.384 2 M HN 0.678 nan 8.290 nan 0.000 0.491 3 Q N 0.300 120.092 119.800 -0.013 0.000 2.376 3 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 3 Q C -0.144 175.845 176.000 -0.017 0.000 0.921 3 Q CA 0.425 56.221 55.803 -0.013 0.000 0.911 3 Q CB 0.560 29.290 28.738 -0.013 0.000 1.032 3 Q HN 0.553 nan 8.270 nan 0.000 0.510 4 D N 0.702 121.089 120.400 -0.022 0.000 2.446 4 D HA 0.115 4.755 4.640 0.000 0.000 0.251 4 D C -1.842 174.440 176.300 -0.030 0.000 1.137 4 D CA -2.207 51.776 54.000 -0.029 0.000 0.890 4 D CB 1.469 42.248 40.800 -0.036 0.000 1.071 4 D HN -0.120 nan 8.370 nan 0.000 0.528 5 P HA -0.102 nan 4.420 nan 0.000 0.217 5 P C 1.748 179.027 177.300 -0.036 0.000 1.151 5 P CA 0.231 63.315 63.100 -0.027 0.000 0.828 5 P CB 0.741 32.427 31.700 -0.022 0.000 0.788 6 I N 1.219 121.763 120.570 -0.043 0.000 2.099 6 I HA -0.230 3.940 4.170 0.000 0.000 0.239 6 I C 2.689 178.771 176.117 -0.059 0.000 1.066 6 I CA 1.622 62.889 61.300 -0.055 0.000 1.324 6 I CB -2.012 35.950 38.000 -0.064 0.000 1.037 6 I HN -0.054 nan 8.210 nan 0.000 0.401 7 A N 0.579 123.364 122.820 -0.059 0.000 1.940 7 A HA -0.336 3.984 4.320 0.000 0.000 0.221 7 A C 2.139 179.693 177.584 -0.050 0.000 1.190 7 A CA 2.522 54.524 52.037 -0.060 0.000 0.647 7 A CB -0.966 18.001 19.000 -0.055 0.000 0.821 7 A HN 0.494 nan 8.150 nan 0.000 0.457 8 D N -0.877 119.499 120.400 -0.040 0.000 2.092 8 D HA -0.206 4.434 4.640 0.000 0.000 0.193 8 D C 1.954 178.233 176.300 -0.035 0.000 0.994 8 D CA 1.807 55.788 54.000 -0.032 0.000 0.828 8 D CB -0.342 40.443 40.800 -0.025 0.000 0.963 8 D HN 0.463 nan 8.370 nan 0.000 0.450 9 M N -0.332 119.244 119.600 -0.041 0.000 2.080 9 M HA -0.189 4.291 4.480 0.000 0.000 0.260 9 M C 2.197 178.465 176.300 -0.053 0.000 1.068 9 M CA 1.341 56.614 55.300 -0.045 0.000 1.109 9 M CB -0.115 32.451 32.600 -0.056 0.000 1.342 9 M HN 0.084 nan 8.290 nan 0.000 0.405 10 L N -0.529 120.656 121.223 -0.063 0.000 1.994 10 L HA -0.215 4.125 4.340 0.000 0.000 0.208 10 L C 2.685 179.518 176.870 -0.061 0.000 1.071 10 L CA 1.964 56.760 54.840 -0.073 0.000 0.745 10 L CB -1.752 40.255 42.059 -0.086 0.000 0.892 10 L HN 0.468 nan 8.230 nan 0.000 0.431 11 T N -2.078 112.446 114.554 -0.051 0.000 2.622 11 T HA -0.253 4.097 4.350 0.000 0.000 0.266 11 T C 2.037 176.720 174.700 -0.029 0.000 1.047 11 T CA 1.054 63.130 62.100 -0.040 0.000 1.159 11 T CB -0.494 68.354 68.868 -0.033 0.000 0.863 11 T HN 0.187 nan 8.240 nan 0.000 0.422 12 R N 0.683 121.169 120.500 -0.024 0.000 2.119 12 R HA -0.088 4.252 4.340 0.000 0.000 0.246 12 R C 2.539 178.833 176.300 -0.010 0.000 1.146 12 R CA 1.960 58.053 56.100 -0.012 0.000 0.962 12 R CB -0.800 29.494 30.300 -0.009 0.000 0.863 12 R HN 0.535 nan 8.270 nan 0.000 0.442 13 I N 0.497 121.052 120.570 -0.024 0.000 2.090 13 I HA -0.360 3.810 4.170 0.000 0.000 0.236 13 I C 2.779 178.877 176.117 -0.031 0.000 1.064 13 I CA 1.772 63.054 61.300 -0.029 0.000 1.324 13 I CB -0.482 37.487 38.000 -0.052 0.000 1.044 13 I HN 0.230 nan 8.210 nan 0.000 0.399 14 R N 1.356 121.830 120.500 -0.043 0.000 2.103 14 R HA -0.201 4.139 4.340 0.000 0.000 0.242 14 R C 1.861 178.153 176.300 -0.014 0.000 1.142 14 R CA 2.081 58.158 56.100 -0.039 0.000 0.960 14 R CB -0.790 29.484 30.300 -0.044 0.000 0.858 14 R HN 0.400 nan 8.270 nan 0.000 0.439 15 N N 0.442 119.137 118.700 -0.007 0.000 2.244 15 N HA -0.091 4.649 4.740 0.000 0.000 0.183 15 N C 1.842 177.368 175.510 0.026 0.000 1.016 15 N CA 1.510 54.565 53.050 0.008 0.000 0.866 15 N CB -0.226 38.264 38.487 0.004 0.000 0.980 15 N HN 0.548 nan 8.380 nan 0.000 0.430 16 G N 1.265 110.082 108.800 0.029 0.000 2.394 16 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 16 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 16 G C 1.509 176.472 174.900 0.105 0.000 1.176 16 G CA 0.269 45.406 45.100 0.062 0.000 0.786 16 G HN 0.217 nan 8.290 nan 0.000 0.533 17 Q N 0.538 120.369 119.800 0.052 0.000 2.096 17 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 17 Q C 2.950 179.030 176.000 0.134 0.000 0.982 17 Q CA 1.521 57.343 55.803 0.032 0.000 0.850 17 Q CB -0.519 28.157 28.738 -0.104 0.000 0.901 17 Q HN 0.464 nan 8.270 nan 0.000 0.422 18 A N 0.767 123.634 122.820 0.078 0.000 1.969 18 A HA 0.029 4.349 4.320 0.000 0.000 0.218 18 A C 2.112 179.748 177.584 0.086 0.000 1.169 18 A CA 1.459 53.541 52.037 0.075 0.000 0.635 18 A CB -0.333 18.691 19.000 0.040 0.000 0.810 18 A HN 0.329 nan 8.150 nan 0.000 0.445 19 A N -0.879 121.993 122.820 0.087 0.000 2.238 19 A HA 0.238 4.558 4.320 0.000 0.000 0.208 19 A C 0.765 178.399 177.584 0.082 0.000 1.177 19 A CA 0.735 52.814 52.037 0.070 0.000 0.804 19 A CB -0.575 18.457 19.000 0.054 0.000 0.823 19 A HN 0.590 nan 8.150 nan 0.000 0.482 20 N N -0.969 117.823 118.700 0.152 0.000 2.713 20 N HA -0.155 4.586 4.740 0.000 0.000 0.251 20 N C -0.318 175.203 175.510 0.019 0.000 1.117 20 N CA 1.277 54.386 53.050 0.099 0.000 0.770 20 N CB -1.310 37.168 38.487 -0.015 0.000 1.137 20 N HN 0.490 nan 8.380 nan 0.000 0.566 21 K N 0.527 120.995 120.400 0.113 0.000 2.448 21 K HA 0.271 4.592 4.320 0.000 0.000 0.278 21 K C 1.504 178.167 176.600 0.106 0.000 1.009 21 K CA 0.697 57.031 56.287 0.079 0.000 0.995 21 K CB 0.525 33.076 32.500 0.085 0.000 0.917 21 K HN 0.236 nan 8.250 nan 0.000 0.481 22 A N 3.489 126.332 122.820 0.039 0.000 1.870 22 A HA -0.199 4.121 4.320 0.000 0.000 0.219 22 A C 1.033 178.702 177.584 0.143 0.000 1.224 22 A CA 2.525 54.593 52.037 0.052 0.000 0.650 22 A CB -0.285 18.731 19.000 0.028 0.000 0.836 22 A HN 0.825 nan 8.150 nan 0.000 0.454 23 A N -3.350 119.538 122.820 0.112 0.000 3.005 23 A HA 0.717 5.037 4.320 0.000 0.000 0.282 23 A C -0.776 176.861 177.584 0.089 0.000 1.218 23 A CA 0.279 52.386 52.037 0.116 0.000 0.703 23 A CB 0.561 19.619 19.000 0.097 0.000 1.387 23 A HN 1.592 nan 8.150 nan 0.000 0.592 24 V N 0.001 119.959 119.914 0.074 0.000 2.969 24 V HA 0.697 4.817 4.120 0.000 0.000 0.304 24 V C -0.952 175.171 176.094 0.049 0.000 1.192 24 V CA 0.445 62.778 62.300 0.054 0.000 0.962 24 V CB 2.192 34.041 31.823 0.043 0.000 1.045 24 V HN 1.697 nan 8.190 nan 0.000 0.428 25 T N 4.431 119.008 114.554 0.038 0.000 2.916 25 T HA 0.923 5.273 4.350 0.000 0.000 0.292 25 T C -0.566 174.150 174.700 0.025 0.000 1.055 25 T CA -0.567 61.555 62.100 0.036 0.000 1.009 25 T CB 1.876 70.765 68.868 0.035 0.000 1.118 25 T HN 1.636 nan 8.240 nan 0.000 0.497 26 M N -1.159 118.456 119.600 0.024 0.000 3.015 26 M HA 0.483 4.963 4.480 0.000 0.000 0.272 26 M C -3.308 173.001 176.300 0.016 0.000 1.085 26 M CA -1.844 53.465 55.300 0.015 0.000 0.795 26 M CB 1.426 34.029 32.600 0.006 0.000 1.632 26 M HN 0.362 nan 8.290 nan 0.000 0.535 27 P HA 0.145 nan 4.420 nan 0.000 0.271 27 P C -0.460 176.846 177.300 0.009 0.000 1.226 27 P CA 0.232 63.339 63.100 0.011 0.000 0.765 27 P CB 0.880 32.584 31.700 0.006 0.000 0.835 28 S N 2.486 118.196 115.700 0.017 0.000 2.645 28 S HA 0.679 5.149 4.470 0.000 0.000 0.266 28 S C 0.078 174.684 174.600 0.010 0.000 1.258 28 S CA -0.467 57.742 58.200 0.016 0.000 0.990 28 S CB 0.529 63.751 63.200 0.037 0.000 0.967 28 S HN 0.664 nan 8.310 nan 0.000 0.556 29 S N -0.599 115.103 115.700 0.005 0.000 2.543 29 S HA 0.429 4.899 4.470 0.000 0.000 0.274 29 S C 0.219 174.820 174.600 0.001 0.000 1.149 29 S CA -1.105 57.097 58.200 0.003 0.000 0.866 29 S CB 1.243 64.441 63.200 -0.004 0.000 1.111 29 S HN 0.703 nan 8.310 nan 0.000 0.457 30 K N -0.112 120.292 120.400 0.006 0.000 2.081 30 K HA -0.252 4.068 4.320 0.000 0.000 0.222 30 K C 1.736 178.333 176.600 -0.004 0.000 1.055 30 K CA 2.254 58.545 56.287 0.007 0.000 0.954 30 K CB -0.541 31.965 32.500 0.009 0.000 0.732 30 K HN 0.536 nan 8.250 nan 0.000 0.458 31 L N 1.709 122.925 121.223 -0.012 0.000 1.994 31 L HA -0.176 4.164 4.340 0.000 0.000 0.208 31 L C 1.994 178.838 176.870 -0.045 0.000 1.071 31 L CA 1.793 56.619 54.840 -0.024 0.000 0.745 31 L CB -0.412 41.633 42.059 -0.023 0.000 0.892 31 L HN 0.103 nan 8.230 nan 0.000 0.431 32 K N -1.095 119.277 120.400 -0.046 0.000 2.089 32 K HA -0.214 4.106 4.320 0.000 0.000 0.210 32 K C 1.906 178.438 176.600 -0.114 0.000 1.048 32 K CA 1.873 58.118 56.287 -0.070 0.000 0.926 32 K CB -0.515 31.954 32.500 -0.051 0.000 0.714 32 K HN 0.275 nan 8.250 nan 0.000 0.448 33 V N 1.202 121.063 119.914 -0.089 0.000 2.223 33 V HA -0.294 3.827 4.120 0.000 0.000 0.244 33 V C 2.411 178.404 176.094 -0.167 0.000 1.045 33 V CA 2.056 64.279 62.300 -0.128 0.000 1.000 33 V CB -0.932 30.894 31.823 0.005 0.000 0.635 33 V HN 0.406 nan 8.190 nan 0.000 0.445 34 A N 0.275 123.052 122.820 -0.072 0.000 1.909 34 A HA -0.308 4.012 4.320 0.000 0.000 0.221 34 A C 2.132 179.664 177.584 -0.087 0.000 1.223 34 A CA 2.775 54.781 52.037 -0.051 0.000 0.658 34 A CB -0.850 18.136 19.000 -0.023 0.000 0.831 34 A HN 0.579 nan 8.150 nan 0.000 0.462 35 I N -0.404 120.104 120.570 -0.103 0.000 2.127 35 I HA -0.305 3.865 4.170 0.000 0.000 0.241 35 I C 2.990 179.011 176.117 -0.161 0.000 1.075 35 I CA 1.326 62.563 61.300 -0.106 0.000 1.334 35 I CB -0.684 37.255 38.000 -0.102 0.000 1.040 35 I HN 0.364 nan 8.210 nan 0.000 0.405 36 A N 0.993 123.641 122.820 -0.286 0.000 1.892 36 A HA -0.309 4.011 4.320 0.000 0.000 0.218 36 A C 2.244 179.535 177.584 -0.490 0.000 1.188 36 A CA 2.390 54.145 52.037 -0.471 0.000 0.631 36 A CB -1.185 17.319 19.000 -0.827 0.000 0.822 36 A HN 0.594 nan 8.150 nan 0.000 0.447 37 N N 0.128 118.550 118.700 -0.464 0.000 2.036 37 N HA -0.175 4.565 4.740 0.000 0.000 0.195 37 N C 1.757 177.286 175.510 0.031 0.000 1.037 37 N CA 2.353 55.362 53.050 -0.067 0.000 0.855 37 N CB -0.235 38.295 38.487 0.072 0.000 1.033 37 N HN 0.247 nan 8.380 nan 0.000 0.423 38 V N 2.148 122.062 119.914 0.000 0.000 2.324 38 V HA -0.242 3.878 4.120 0.000 0.000 0.250 38 V C 2.549 178.697 176.094 0.089 0.000 1.060 38 V CA 1.387 63.713 62.300 0.044 0.000 1.042 38 V CB -0.631 31.211 31.823 0.031 0.000 0.650 38 V HN 0.313 nan 8.190 nan 0.000 0.450 39 L N 0.021 121.286 121.223 0.070 0.000 2.042 39 L HA -0.229 4.111 4.340 0.000 0.000 0.210 39 L C 2.586 179.566 176.870 0.182 0.000 1.076 39 L CA 2.256 57.197 54.840 0.168 0.000 0.749 39 L CB -0.684 41.410 42.059 0.058 0.000 0.893 39 L HN 0.356 nan 8.230 nan 0.000 0.432 40 K N 0.055 120.535 120.400 0.133 0.000 2.116 40 K HA -0.127 4.194 4.320 0.000 0.000 0.203 40 K C 1.878 178.532 176.600 0.090 0.000 1.052 40 K CA 0.898 57.277 56.287 0.153 0.000 0.952 40 K CB 0.112 32.783 32.500 0.286 0.000 0.729 40 K HN 0.185 nan 8.250 nan 0.000 0.446 41 E N 0.781 121.034 120.200 0.088 0.000 2.338 41 E HA -0.135 4.215 4.350 0.000 0.000 0.197 41 E C 0.907 177.501 176.600 -0.009 0.000 1.007 41 E CA 0.784 57.210 56.400 0.045 0.000 0.849 41 E CB 0.208 29.940 29.700 0.054 0.000 0.774 41 E HN 0.368 nan 8.360 nan 0.000 0.506 42 E N -0.444 119.742 120.200 -0.023 0.000 2.501 42 E HA 0.144 4.494 4.350 0.000 0.000 0.201 42 E C 0.807 177.144 176.600 -0.438 0.000 1.016 42 E CA 0.187 56.485 56.400 -0.170 0.000 0.920 42 E CB 0.654 30.330 29.700 -0.039 0.000 1.023 42 E HN 0.268 nan 8.360 nan 0.000 0.474 43 G N 1.369 110.020 108.800 -0.249 0.000 2.221 43 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 43 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 43 G C 0.381 175.089 174.900 -0.320 0.000 1.041 43 G CA 0.337 45.281 45.100 -0.262 0.000 0.807 43 G HN 0.261 nan 8.290 nan 0.000 0.502 44 F N -0.192 119.751 119.950 -0.013 0.000 2.731 44 F HA 0.416 4.943 4.527 0.000 0.000 0.298 44 F C 1.491 177.276 175.800 -0.025 0.000 1.106 44 F CA 0.318 58.301 58.000 -0.028 0.000 1.329 44 F CB 0.341 39.322 39.000 -0.032 0.000 1.100 44 F HN 0.429 nan 8.300 nan 0.000 0.592 45 I N -4.693 115.970 120.570 0.155 0.000 2.913 45 I HA 0.392 4.562 4.170 0.000 0.000 0.302 45 I C 0.827 177.012 176.117 0.114 0.000 1.246 45 I CA -0.872 60.500 61.300 0.121 0.000 1.010 45 I CB 1.755 39.833 38.000 0.130 0.000 1.259 45 I HN -0.354 nan 8.210 nan 0.000 0.434 46 E N 1.701 121.970 120.200 0.115 0.000 2.031 46 E HA -0.117 4.233 4.350 0.000 0.000 0.193 46 E C -0.123 176.542 176.600 0.108 0.000 0.994 46 E CA 2.093 58.555 56.400 0.102 0.000 0.800 46 E CB 0.116 29.879 29.700 0.105 0.000 0.752 46 E HN 0.882 nan 8.360 nan 0.000 0.447 47 D N -3.247 117.244 120.400 0.150 0.000 3.861 47 D HA 0.273 4.914 4.640 0.000 0.000 0.364 47 D C -1.687 174.804 176.300 0.318 0.000 1.563 47 D CA -0.355 53.746 54.000 0.169 0.000 0.940 47 D CB 0.395 41.201 40.800 0.009 0.000 1.496 47 D HN -0.039 nan 8.370 nan 0.000 0.588 48 F N -1.534 118.433 119.950 0.028 0.000 2.793 48 F HA 0.734 5.261 4.527 0.000 0.000 0.316 48 F C -1.797 174.016 175.800 0.021 0.000 1.147 48 F CA -0.991 57.025 58.000 0.026 0.000 0.930 48 F CB 0.809 39.824 39.000 0.025 0.000 1.277 48 F HN 0.396 nan 8.300 nan 0.000 0.443 49 K N 0.714 121.184 120.400 0.116 0.000 2.509 49 K HA 0.801 5.121 4.320 0.000 0.000 0.266 49 K C -2.316 174.359 176.600 0.125 0.000 0.987 49 K CA -0.798 55.500 56.287 0.017 0.000 0.868 49 K CB 2.474 34.967 32.500 -0.012 0.000 1.421 49 K HN 1.185 nan 8.250 nan 0.000 0.444 50 V N 2.526 122.488 119.914 0.079 0.000 2.340 50 V HA 0.430 4.550 4.120 0.000 0.000 0.277 50 V C -0.679 175.443 176.094 0.046 0.000 1.017 50 V CA -0.351 62.000 62.300 0.084 0.000 0.820 50 V CB 0.795 32.678 31.823 0.099 0.000 1.028 50 V HN 0.850 nan 8.190 nan 0.000 0.436 51 E N 4.351 124.575 120.200 0.041 0.000 2.351 51 E HA 0.636 4.986 4.350 0.000 0.000 0.255 51 E C 0.366 176.981 176.600 0.025 0.000 1.188 51 E CA 0.528 56.944 56.400 0.027 0.000 0.940 51 E CB 1.627 31.342 29.700 0.025 0.000 1.094 51 E HN 1.435 nan 8.360 nan 0.000 0.474 52 G N 1.599 110.411 108.800 0.019 0.000 2.731 52 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 52 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 52 G C -0.157 174.752 174.900 0.016 0.000 1.395 52 G CA -0.045 45.065 45.100 0.016 0.000 0.870 52 G HN 0.646 nan 8.290 nan 0.000 0.591 53 D N -0.313 120.095 120.400 0.013 0.000 3.012 53 D HA 0.041 4.681 4.640 0.000 0.000 0.284 53 D C 2.451 178.758 176.300 0.012 0.000 1.259 53 D CA 1.367 55.374 54.000 0.012 0.000 1.036 53 D CB -0.277 40.529 40.800 0.010 0.000 1.167 53 D HN 0.561 nan 8.370 nan 0.000 0.429 54 T N 0.653 115.213 114.554 0.011 0.000 2.770 54 T HA -0.048 4.302 4.350 0.000 0.000 0.263 54 T C 0.654 175.360 174.700 0.011 0.000 1.039 54 T CA 0.841 62.947 62.100 0.010 0.000 1.142 54 T CB 0.069 68.942 68.868 0.008 0.000 0.868 54 T HN -0.193 nan 8.240 nan 0.000 0.435 55 K N 3.454 123.861 120.400 0.011 0.000 2.257 55 K HA 0.327 4.647 4.320 0.000 0.000 0.270 55 K C -2.608 174.001 176.600 0.015 0.000 1.098 55 K CA -2.072 54.222 56.287 0.012 0.000 0.943 55 K CB 1.357 33.864 32.500 0.011 0.000 1.316 55 K HN 0.445 nan 8.250 nan 0.000 0.447 56 P HA 0.127 nan 4.420 nan 0.000 0.271 56 P C -0.404 176.911 177.300 0.025 0.000 1.216 56 P CA -0.033 63.081 63.100 0.023 0.000 0.771 56 P CB 1.119 32.834 31.700 0.024 0.000 0.864 57 E N 1.860 122.079 120.200 0.033 0.000 2.355 57 E HA 0.662 5.012 4.350 0.000 0.000 0.261 57 E C -1.357 175.274 176.600 0.053 0.000 0.943 57 E CA -0.947 55.475 56.400 0.036 0.000 0.806 57 E CB 1.348 31.068 29.700 0.034 0.000 1.286 57 E HN 0.336 nan 8.360 nan 0.000 0.424 58 L N 2.027 123.285 121.223 0.058 0.000 2.489 58 L HA 0.314 4.654 4.340 0.000 0.000 0.257 58 L C -0.999 175.931 176.870 0.099 0.000 1.215 58 L CA -0.149 54.743 54.840 0.087 0.000 0.915 58 L CB 0.827 42.921 42.059 0.058 0.000 1.146 58 L HN 0.575 nan 8.230 nan 0.000 0.494 59 E N 3.580 123.846 120.200 0.111 0.000 2.214 59 E HA -0.044 4.306 4.350 0.000 0.000 0.291 59 E C -0.290 176.401 176.600 0.152 0.000 1.137 59 E CA -0.144 56.318 56.400 0.103 0.000 1.175 59 E CB 0.086 29.832 29.700 0.077 0.000 1.071 59 E HN 0.242 nan 8.360 nan 0.000 0.467 60 L N 3.024 124.329 121.223 0.136 0.000 2.342 60 L HA 0.061 4.401 4.340 0.000 0.000 0.285 60 L C 0.347 177.293 176.870 0.127 0.000 1.095 60 L CA -0.042 54.889 54.840 0.152 0.000 0.843 60 L CB 0.352 42.456 42.059 0.074 0.000 1.201 60 L HN 0.180 nan 8.230 nan 0.000 0.445 61 T N 2.669 117.314 114.554 0.150 0.000 2.913 61 T HA 0.481 4.831 4.350 0.000 0.000 0.297 61 T C 0.038 174.817 174.700 0.131 0.000 1.029 61 T CA -0.769 61.410 62.100 0.132 0.000 1.104 61 T CB 1.020 69.962 68.868 0.124 0.000 0.964 61 T HN 0.373 nan 8.240 nan 0.000 0.532 62 L N 1.849 123.165 121.223 0.155 0.000 2.334 62 L HA 0.575 4.915 4.340 0.000 0.000 0.275 62 L C 0.289 177.259 176.870 0.167 0.000 1.036 62 L CA -0.293 54.621 54.840 0.124 0.000 0.807 62 L CB 1.598 43.754 42.059 0.161 0.000 1.231 62 L HN 0.780 nan 8.230 nan 0.000 0.438 63 K N 1.979 122.375 120.400 -0.007 0.000 2.221 63 K HA 0.520 4.840 4.320 0.000 0.000 0.258 63 K C -1.899 174.640 176.600 -0.102 0.000 0.944 63 K CA -0.557 55.776 56.287 0.077 0.000 0.823 63 K CB 1.072 33.616 32.500 0.074 0.000 1.113 63 K HN 0.399 nan 8.250 nan 0.000 0.431 64 Y N 4.125 124.490 120.300 0.108 0.000 2.327 64 Y HA 0.170 4.720 4.550 0.000 0.000 0.325 64 Y C 0.278 176.275 175.900 0.161 0.000 0.999 64 Y CA -1.050 57.120 58.100 0.117 0.000 1.195 64 Y CB 0.857 39.358 38.460 0.068 0.000 1.132 64 Y HN 0.622 nan 8.280 nan 0.000 0.455 65 F N 2.061 122.089 119.950 0.131 0.000 1.990 65 F HA 0.002 4.529 4.527 0.000 0.000 0.293 65 F C 1.136 176.989 175.800 0.089 0.000 1.244 65 F CA 1.340 59.391 58.000 0.085 0.000 1.153 65 F CB -0.181 38.849 39.000 0.050 0.000 0.975 65 F HN 0.533 nan 8.300 nan 0.000 0.492 66 Q N -0.829 118.689 119.800 -0.469 0.000 2.782 66 Q HA 0.288 4.628 4.340 0.000 0.000 0.186 66 Q C 1.269 177.193 176.000 -0.127 0.000 1.106 66 Q CA 0.051 55.554 55.803 -0.499 0.000 0.757 66 Q CB -0.538 27.858 28.738 -0.570 0.000 3.979 66 Q HN 0.541 nan 8.270 nan 0.000 0.389 67 G N 0.391 109.133 108.800 -0.096 0.000 3.229 67 G HA2 -0.004 3.956 3.960 0.000 0.000 0.214 67 G HA3 -0.004 3.956 3.960 0.000 0.000 0.214 67 G C -0.025 174.902 174.900 0.045 0.000 1.256 67 G CA 0.509 45.597 45.100 -0.020 0.000 1.042 67 G HN -0.004 nan 8.290 nan 0.000 0.497 68 K N -0.894 119.560 120.400 0.090 0.000 2.509 68 K HA 0.713 5.033 4.320 0.000 0.000 0.266 68 K C -0.679 176.046 176.600 0.207 0.000 0.987 68 K CA -0.687 55.682 56.287 0.138 0.000 0.868 68 K CB 1.610 34.177 32.500 0.111 0.000 1.421 68 K HN -0.009 nan 8.250 nan 0.000 0.444 69 A N 1.691 124.600 122.820 0.149 0.000 2.327 69 A HA 0.376 4.696 4.320 0.000 0.000 0.283 69 A C 0.894 178.464 177.584 -0.024 0.000 1.127 69 A CA -0.456 51.558 52.037 -0.038 0.000 0.810 69 A CB 0.576 19.481 19.000 -0.158 0.000 1.066 69 A HN 0.479 nan 8.150 nan 0.000 0.492 70 V N 2.493 122.369 119.914 -0.063 0.000 2.214 70 V HA -0.200 3.920 4.120 0.000 0.000 0.247 70 V C 1.318 177.457 176.094 0.076 0.000 1.051 70 V CA 2.014 64.348 62.300 0.056 0.000 1.003 70 V CB -0.777 31.089 31.823 0.073 0.000 0.635 70 V HN 0.611 nan 8.190 nan 0.000 0.447 71 V N 3.280 123.201 119.914 0.011 0.000 2.416 71 V HA -0.000 4.120 4.120 0.000 0.000 0.260 71 V C 1.603 177.674 176.094 -0.039 0.000 1.018 71 V CA 0.522 62.800 62.300 -0.036 0.000 1.120 71 V CB -0.097 31.663 31.823 -0.105 0.000 1.081 71 V HN 0.741 nan 8.190 nan 0.000 0.474 72 E N 2.589 122.784 120.200 -0.007 0.000 2.299 72 E HA 0.015 4.366 4.350 0.000 0.000 0.193 72 E C 0.704 177.293 176.600 -0.018 0.000 0.998 72 E CA 0.532 56.934 56.400 0.002 0.000 0.851 72 E CB 0.612 30.329 29.700 0.028 0.000 0.795 72 E HN 0.555 nan 8.360 nan 0.000 0.492 73 S N -0.320 115.352 115.700 -0.047 0.000 2.582 73 S HA 0.521 4.991 4.470 0.000 0.000 0.287 73 S C -1.665 172.882 174.600 -0.089 0.000 1.146 73 S CA -0.836 57.334 58.200 -0.050 0.000 0.941 73 S CB 0.564 63.750 63.200 -0.023 0.000 1.115 73 S HN 0.305 nan 8.310 nan 0.000 0.458 74 I N 3.885 124.403 120.570 -0.088 0.000 2.563 74 I HA 0.510 4.680 4.170 0.000 0.000 0.281 74 I C -1.763 174.300 176.117 -0.090 0.000 1.110 74 I CA -0.209 61.024 61.300 -0.112 0.000 1.073 74 I CB 1.412 39.321 38.000 -0.153 0.000 1.215 74 I HN 0.589 nan 8.210 nan 0.000 0.460 75 Q N 4.943 124.691 119.800 -0.087 0.000 2.377 75 Q HA 0.538 4.878 4.340 0.000 0.000 0.271 75 Q C -0.584 175.316 176.000 -0.167 0.000 1.077 75 Q CA -0.652 55.087 55.803 -0.106 0.000 0.820 75 Q CB 2.062 30.749 28.738 -0.086 0.000 1.347 75 Q HN 0.630 nan 8.270 nan 0.000 0.444 76 R N 0.408 120.812 120.500 -0.159 0.000 2.738 76 R HA 0.326 4.666 4.340 0.000 0.000 0.268 76 R C -0.330 175.804 176.300 -0.276 0.000 1.062 76 R CA 0.295 56.282 56.100 -0.189 0.000 1.158 76 R CB 0.256 30.474 30.300 -0.138 0.000 1.046 76 R HN 0.544 nan 8.270 nan 0.000 0.493 77 V N 0.693 120.419 119.914 -0.313 0.000 4.233 77 V HA 0.114 4.234 4.120 0.000 0.000 0.183 77 V C 0.328 176.273 176.094 -0.248 0.000 1.097 77 V CA 0.517 62.584 62.300 -0.388 0.000 1.385 77 V CB 0.302 31.768 31.823 -0.594 0.000 1.805 77 V HN 0.795 nan 8.190 nan 0.000 0.496 78 S N 2.982 118.544 115.700 -0.230 0.000 4.117 78 S HA 0.106 4.576 4.470 0.000 0.000 0.191 78 S C 0.644 175.145 174.600 -0.165 0.000 1.308 78 S CA -0.376 57.700 58.200 -0.207 0.000 0.906 78 S CB -1.091 61.949 63.200 -0.267 0.000 1.565 78 S HN 0.469 nan 8.310 nan 0.000 0.439 79 R N 2.342 122.761 120.500 -0.135 0.000 2.707 79 R HA 0.432 4.772 4.340 0.000 0.000 0.270 79 R C -2.420 173.834 176.300 -0.077 0.000 1.083 79 R CA -1.405 54.635 56.100 -0.100 0.000 1.182 79 R CB -0.495 29.752 30.300 -0.089 0.000 1.084 79 R HN 0.204 nan 8.270 nan 0.000 0.528 80 P HA -0.003 nan 4.420 nan 0.000 0.275 80 P C 0.296 177.580 177.300 -0.026 0.000 1.270 80 P CA 0.599 63.679 63.100 -0.034 0.000 0.791 80 P CB 0.135 31.819 31.700 -0.026 0.000 1.089 81 G N -0.823 107.971 108.800 -0.011 0.000 2.200 81 G HA2 -0.216 3.744 3.960 0.000 0.000 0.268 81 G HA3 -0.216 3.744 3.960 0.000 0.000 0.268 81 G C 0.160 175.056 174.900 -0.007 0.000 0.986 81 G CA 0.512 45.608 45.100 -0.007 0.000 0.677 81 G HN 0.662 nan 8.290 nan 0.000 0.532 82 L N -0.439 120.777 121.223 -0.012 0.000 2.662 82 L HA 0.222 4.562 4.340 0.000 0.000 0.237 82 L C 0.049 176.898 176.870 -0.035 0.000 1.158 82 L CA -0.515 54.317 54.840 -0.014 0.000 1.000 82 L CB -0.301 41.743 42.059 -0.024 0.000 1.182 82 L HN 0.140 nan 8.230 nan 0.000 0.598 83 R N 1.521 122.013 120.500 -0.014 0.000 2.726 83 R HA 0.595 4.936 4.340 0.000 0.000 0.272 83 R C -0.342 175.879 176.300 -0.131 0.000 1.097 83 R CA -0.233 55.813 56.100 -0.091 0.000 1.198 83 R CB 1.093 31.405 30.300 0.020 0.000 1.114 83 R HN 0.487 nan 8.270 nan 0.000 0.550 84 I N 1.382 121.723 120.570 -0.382 0.000 2.586 84 I HA 0.245 4.415 4.170 0.000 0.000 0.288 84 I C -1.392 174.443 176.117 -0.470 0.000 1.147 84 I CA -0.648 60.496 61.300 -0.260 0.000 1.047 84 I CB 1.597 39.502 38.000 -0.158 0.000 1.244 84 I HN 0.376 nan 8.210 nan 0.000 0.429 85 Y N 5.351 125.654 120.300 0.005 0.000 2.391 85 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 85 Y C -0.139 175.769 175.900 0.014 0.000 0.965 85 Y CA -0.985 57.120 58.100 0.008 0.000 1.067 85 Y CB 1.705 40.167 38.460 0.004 0.000 1.199 85 Y HN 0.277 nan 8.280 nan 0.000 0.450 86 K N 2.438 122.922 120.400 0.141 0.000 2.295 86 K HA 0.604 4.924 4.320 0.000 0.000 0.239 86 K C -0.313 176.336 176.600 0.081 0.000 0.991 86 K CA -1.056 55.287 56.287 0.092 0.000 0.845 86 K CB 2.159 34.696 32.500 0.063 0.000 1.197 86 K HN 0.705 nan 8.250 nan 0.000 0.441 87 R N 0.855 121.388 120.500 0.056 0.000 2.549 87 R HA 0.188 4.528 4.340 0.000 0.000 0.259 87 R C 1.594 177.914 176.300 0.034 0.000 1.095 87 R CA -0.574 55.551 56.100 0.042 0.000 1.148 87 R CB 0.541 30.859 30.300 0.031 0.000 1.181 87 R HN 0.617 nan 8.270 nan 0.000 0.571 88 K N 0.608 121.024 120.400 0.027 0.000 2.113 88 K HA -0.178 4.142 4.320 0.000 0.000 0.208 88 K C 0.452 177.061 176.600 0.016 0.000 1.047 88 K CA 2.095 58.394 56.287 0.021 0.000 0.928 88 K CB -0.149 32.361 32.500 0.016 0.000 0.716 88 K HN 0.618 nan 8.250 nan 0.000 0.446 89 D N 0.302 120.710 120.400 0.015 0.000 2.336 89 D HA 0.002 4.642 4.640 0.000 0.000 0.228 89 D C 1.032 177.339 176.300 0.011 0.000 1.120 89 D CA 0.109 54.115 54.000 0.010 0.000 0.839 89 D CB 0.791 41.596 40.800 0.008 0.000 0.932 89 D HN 0.490 nan 8.370 nan 0.000 0.509 90 E N -0.131 120.079 120.200 0.017 0.000 2.485 90 E HA 0.201 4.551 4.350 0.000 0.000 0.213 90 E C 0.460 177.071 176.600 0.018 0.000 0.923 90 E CA -0.229 56.183 56.400 0.020 0.000 1.054 90 E CB 0.241 29.960 29.700 0.032 0.000 1.077 90 E HN 0.148 nan 8.360 nan 0.000 0.509 91 L N 4.535 125.768 121.223 0.017 0.000 2.706 91 L HA 0.014 4.354 4.340 0.000 0.000 0.282 91 L C -1.714 175.150 176.870 -0.011 0.000 1.219 91 L CA -0.763 54.085 54.840 0.013 0.000 0.935 91 L CB -0.484 41.581 42.059 0.011 0.000 1.204 91 L HN 0.186 nan 8.230 nan 0.000 0.491 92 P HA 0.057 nan 4.420 nan 0.000 0.272 92 P C -0.879 176.342 177.300 -0.131 0.000 1.240 92 P CA -0.432 62.613 63.100 -0.092 0.000 0.791 92 P CB 0.912 32.527 31.700 -0.141 0.000 0.978 93 K N 1.387 121.695 120.400 -0.154 0.000 2.478 93 K HA 0.285 4.605 4.320 0.000 0.000 0.236 93 K C -0.748 175.742 176.600 -0.185 0.000 1.021 93 K CA -0.701 55.507 56.287 -0.132 0.000 1.010 93 K CB 0.399 32.851 32.500 -0.080 0.000 1.331 93 K HN 0.162 nan 8.250 nan 0.000 0.470 94 V N 5.626 125.398 119.914 -0.236 0.000 2.509 94 V HA -0.122 3.998 4.120 0.000 0.000 0.297 94 V C 0.963 176.984 176.094 -0.120 0.000 1.014 94 V CA 0.663 62.812 62.300 -0.251 0.000 1.127 94 V CB -0.002 31.699 31.823 -0.204 0.000 0.925 94 V HN 1.011 nan 8.190 nan 0.000 0.480 95 M N 5.388 124.924 119.600 -0.107 0.000 2.516 95 M HA -0.293 4.188 4.480 0.000 0.000 0.183 95 M C 0.863 177.139 176.300 -0.040 0.000 0.928 95 M CA 0.753 56.022 55.300 -0.052 0.000 0.573 95 M CB -1.021 31.566 32.600 -0.021 0.000 1.126 95 M HN 1.709 nan 8.290 nan 0.000 0.859 96 A N -0.215 122.576 122.820 -0.050 0.000 2.767 96 A HA -0.092 4.228 4.320 0.000 0.000 0.282 96 A C 2.101 179.666 177.584 -0.032 0.000 1.416 96 A CA 2.403 54.417 52.037 -0.038 0.000 0.932 96 A CB -2.270 16.715 19.000 -0.025 0.000 0.979 96 A HN 2.492 nan 8.150 nan 0.000 0.616 97 G N -2.901 105.878 108.800 -0.035 0.000 2.339 97 G HA2 -0.258 3.702 3.960 0.000 0.000 0.209 97 G HA3 -0.258 3.702 3.960 0.000 0.000 0.209 97 G C 0.930 175.826 174.900 -0.006 0.000 1.015 97 G CA 0.464 45.550 45.100 -0.023 0.000 0.635 97 G HN 1.129 nan 8.290 nan 0.000 0.499 98 L N 1.447 122.668 121.223 -0.002 0.000 2.187 98 L HA 0.238 4.578 4.340 0.000 0.000 0.213 98 L C 1.937 178.844 176.870 0.061 0.000 1.100 98 L CA 1.240 56.089 54.840 0.016 0.000 0.765 98 L CB -0.791 41.275 42.059 0.012 0.000 0.904 98 L HN 0.482 nan 8.230 nan 0.000 0.437 99 G N -0.050 108.779 108.800 0.049 0.000 2.461 99 G HA2 0.587 4.547 3.960 0.000 0.000 0.329 99 G HA3 0.587 4.547 3.960 0.000 0.000 0.329 99 G C -0.811 174.133 174.900 0.073 0.000 1.170 99 G CA -0.475 44.678 45.100 0.088 0.000 0.935 99 G HN 0.073 nan 8.290 nan 0.000 0.492 100 I N -2.131 118.506 120.570 0.111 0.000 2.863 100 I HA 0.857 5.027 4.170 0.000 0.000 0.311 100 I C 0.002 176.144 176.117 0.042 0.000 1.026 100 I CA -1.629 59.725 61.300 0.090 0.000 1.077 100 I CB 2.488 40.607 38.000 0.198 0.000 1.262 100 I HN 0.584 nan 8.210 nan 0.000 0.461 101 A N 3.936 126.785 122.820 0.049 0.000 2.483 101 A HA 0.659 4.980 4.320 0.000 0.000 0.308 101 A C -0.599 177.038 177.584 0.087 0.000 1.291 101 A CA -0.662 51.440 52.037 0.109 0.000 0.774 101 A CB 0.235 19.277 19.000 0.070 0.000 1.134 101 A HN 0.640 nan 8.150 nan 0.000 0.471 102 V N 2.801 122.754 119.914 0.065 0.000 2.475 102 V HA 0.157 4.277 4.120 0.000 0.000 0.292 102 V C 0.298 176.405 176.094 0.021 0.000 1.003 102 V CA 0.379 62.696 62.300 0.028 0.000 1.120 102 V CB 0.123 31.942 31.823 -0.007 0.000 0.937 102 V HN 0.531 nan 8.190 nan 0.000 0.476 103 V N 3.968 123.894 119.914 0.021 0.000 2.823 103 V HA 0.465 4.585 4.120 0.000 0.000 0.312 103 V C 0.128 176.227 176.094 0.009 0.000 1.072 103 V CA -0.513 61.795 62.300 0.013 0.000 0.937 103 V CB 2.327 34.167 31.823 0.028 0.000 1.013 103 V HN 0.811 nan 8.190 nan 0.000 0.430 104 S N 2.878 118.581 115.700 0.004 0.000 2.415 104 S HA 0.466 4.936 4.470 0.000 0.000 0.313 104 S C 0.143 174.764 174.600 0.034 0.000 1.067 104 S CA -0.225 57.984 58.200 0.014 0.000 1.099 104 S CB 0.180 63.385 63.200 0.008 0.000 0.991 104 S HN 1.068 nan 8.310 nan 0.000 0.491 105 T N 1.677 116.250 114.554 0.032 0.000 2.862 105 T HA 0.363 4.713 4.350 0.000 0.000 0.276 105 T C 1.233 175.953 174.700 0.035 0.000 0.974 105 T CA -0.407 61.715 62.100 0.037 0.000 0.966 105 T CB 1.144 70.030 68.868 0.030 0.000 1.072 105 T HN 0.419 nan 8.240 nan 0.000 0.538 106 S N -0.512 115.208 115.700 0.033 0.000 2.595 106 S HA 0.022 4.492 4.470 0.000 0.000 0.235 106 S C 1.490 176.103 174.600 0.021 0.000 0.974 106 S CA 0.428 58.644 58.200 0.027 0.000 0.942 106 S CB -0.565 62.649 63.200 0.023 0.000 0.766 106 S HN 0.583 nan 8.310 nan 0.000 0.536 107 K N 0.134 120.547 120.400 0.021 0.000 2.365 107 K HA 0.363 4.683 4.320 0.000 0.000 0.195 107 K C 0.931 177.542 176.600 0.019 0.000 1.079 107 K CA 0.711 57.009 56.287 0.018 0.000 0.979 107 K CB 0.919 33.430 32.500 0.017 0.000 0.929 107 K HN 0.385 nan 8.250 nan 0.000 0.523 108 G N -0.178 108.635 108.800 0.020 0.000 2.350 108 G HA2 0.011 3.971 3.960 0.000 0.000 0.304 108 G HA3 0.011 3.971 3.960 0.000 0.000 0.304 108 G C -1.460 173.451 174.900 0.018 0.000 1.421 108 G CA -0.931 44.181 45.100 0.019 0.000 0.934 108 G HN -0.196 nan 8.290 nan 0.000 0.632 109 V N 2.230 122.152 119.914 0.014 0.000 2.341 109 V HA 0.404 4.524 4.120 0.000 0.000 0.248 109 V C 1.114 177.216 176.094 0.013 0.000 1.107 109 V CA 0.564 62.869 62.300 0.009 0.000 1.069 109 V CB -0.586 31.235 31.823 -0.003 0.000 1.177 109 V HN 0.771 nan 8.190 nan 0.000 0.492 110 M N 2.835 122.446 119.600 0.018 0.000 2.872 110 M HA 0.721 5.201 4.480 0.000 0.000 0.290 110 M C 0.234 176.550 176.300 0.027 0.000 1.180 110 M CA -0.600 54.714 55.300 0.023 0.000 0.839 110 M CB 1.906 34.519 32.600 0.022 0.000 1.667 110 M HN 0.388 nan 8.290 nan 0.000 0.512 111 T N -1.556 113.017 114.554 0.032 0.000 2.882 111 T HA 0.154 4.504 4.350 0.000 0.000 0.287 111 T C 0.879 175.597 174.700 0.031 0.000 1.014 111 T CA -0.016 62.108 62.100 0.040 0.000 1.049 111 T CB 0.626 69.523 68.868 0.048 0.000 1.001 111 T HN 0.799 nan 8.240 nan 0.000 0.525 112 D N 1.857 122.275 120.400 0.031 0.000 2.106 112 D HA -0.273 4.367 4.640 0.000 0.000 0.191 112 D C 1.892 178.199 176.300 0.013 0.000 0.997 112 D CA 1.072 55.084 54.000 0.020 0.000 0.834 112 D CB -0.421 40.383 40.800 0.008 0.000 0.956 112 D HN 0.624 nan 8.370 nan 0.000 0.448 113 R N 1.853 122.360 120.500 0.011 0.000 2.115 113 R HA -0.217 4.123 4.340 0.000 0.000 0.239 113 R C 2.412 178.717 176.300 0.008 0.000 1.133 113 R CA 2.148 58.251 56.100 0.006 0.000 0.935 113 R CB -0.867 29.436 30.300 0.006 0.000 0.853 113 R HN 0.243 nan 8.270 nan 0.000 0.433 114 A N 0.850 123.677 122.820 0.012 0.000 1.852 114 A HA -0.217 4.103 4.320 0.000 0.000 0.217 114 A C 2.506 180.097 177.584 0.013 0.000 1.215 114 A CA 2.816 54.860 52.037 0.012 0.000 0.641 114 A CB -1.338 17.671 19.000 0.015 0.000 0.838 114 A HN 0.636 nan 8.150 nan 0.000 0.450 115 A N -0.740 122.089 122.820 0.016 0.000 1.927 115 A HA -0.278 4.042 4.320 0.000 0.000 0.220 115 A C 2.276 179.869 177.584 0.015 0.000 1.185 115 A CA 2.255 54.302 52.037 0.017 0.000 0.639 115 A CB -0.647 18.366 19.000 0.022 0.000 0.820 115 A HN 0.598 nan 8.150 nan 0.000 0.451 116 R N -0.545 119.963 120.500 0.012 0.000 2.117 116 R HA -0.223 4.118 4.340 0.000 0.000 0.243 116 R C 2.298 178.602 176.300 0.007 0.000 1.143 116 R CA 2.079 58.185 56.100 0.009 0.000 0.968 116 R CB -0.246 30.056 30.300 0.004 0.000 0.863 116 R HN 0.771 nan 8.270 nan 0.000 0.444 117 Q N -0.954 118.850 119.800 0.006 0.000 2.123 117 Q HA 0.046 4.386 4.340 0.000 0.000 0.196 117 Q C 2.035 178.039 176.000 0.006 0.000 0.958 117 Q CA 0.893 56.699 55.803 0.005 0.000 0.841 117 Q CB 0.089 28.829 28.738 0.004 0.000 0.915 117 Q HN 0.368 nan 8.270 nan 0.000 0.455 118 A N 0.949 123.774 122.820 0.008 0.000 2.186 118 A HA 0.022 4.342 4.320 0.000 0.000 0.219 118 A C 1.473 179.063 177.584 0.009 0.000 1.159 118 A CA 1.134 53.176 52.037 0.009 0.000 0.680 118 A CB -0.873 18.134 19.000 0.012 0.000 0.787 118 A HN 0.514 nan 8.150 nan 0.000 0.467 119 G N -1.094 107.711 108.800 0.010 0.000 2.248 119 G HA2 -0.087 3.873 3.960 0.000 0.000 0.263 119 G HA3 -0.087 3.873 3.960 0.000 0.000 0.263 119 G C -0.151 174.756 174.900 0.012 0.000 1.082 119 G CA 0.412 45.518 45.100 0.010 0.000 0.863 119 G HN 1.764 nan 8.290 nan 0.000 0.495 120 L N -3.115 118.117 121.223 0.016 0.000 2.540 120 L HA 0.985 5.325 4.340 0.000 0.000 0.256 120 L C 0.170 177.056 176.870 0.026 0.000 1.001 120 L CA -0.656 54.196 54.840 0.020 0.000 0.843 120 L CB 1.498 43.569 42.059 0.020 0.000 1.436 120 L HN 0.553 nan 8.230 nan 0.000 0.410 121 G N -0.701 108.120 108.800 0.033 0.000 2.537 121 G HA2 0.842 4.802 3.960 0.000 0.000 0.323 121 G HA3 0.842 4.802 3.960 0.000 0.000 0.323 121 G C -0.776 174.160 174.900 0.059 0.000 1.207 121 G CA -0.420 44.707 45.100 0.045 0.000 0.976 121 G HN 1.128 nan 8.290 nan 0.000 0.487 122 G N -1.346 107.496 108.800 0.070 0.000 2.663 122 G HA2 0.500 4.460 3.960 0.000 0.000 0.299 122 G HA3 0.500 4.460 3.960 0.000 0.000 0.299 122 G C -1.300 173.648 174.900 0.081 0.000 1.372 122 G CA -0.664 44.488 45.100 0.087 0.000 0.781 122 G HN 0.627 nan 8.290 nan 0.000 0.491 123 E N 0.426 120.661 120.200 0.059 0.000 2.217 123 E HA 0.250 4.600 4.350 0.000 0.000 0.279 123 E C 0.520 177.053 176.600 -0.111 0.000 1.068 123 E CA -0.336 55.992 56.400 -0.120 0.000 0.882 123 E CB 0.301 29.880 29.700 -0.201 0.000 1.039 123 E HN 0.297 nan 8.360 nan 0.000 0.418 124 I N 4.555 125.052 120.570 -0.120 0.000 3.292 124 I HA -0.120 4.050 4.170 0.000 0.000 0.279 124 I C 1.282 177.328 176.117 -0.117 0.000 1.268 124 I CA 0.468 61.730 61.300 -0.064 0.000 1.342 124 I CB 0.309 38.293 38.000 -0.027 0.000 1.366 124 I HN 0.712 nan 8.210 nan 0.000 0.615 125 I N 0.696 121.206 120.570 -0.101 0.000 4.420 125 I HA 0.090 4.260 4.170 0.000 0.000 0.292 125 I C -0.147 175.866 176.117 -0.174 0.000 1.153 125 I CA 0.256 61.479 61.300 -0.127 0.000 1.315 125 I CB 1.080 39.029 38.000 -0.085 0.000 1.616 125 I HN 0.788 nan 8.210 nan 0.000 0.450 126 C N -1.462 117.747 119.300 -0.151 0.000 3.306 126 C HA 0.528 4.988 4.460 0.000 0.000 0.335 126 C C -1.543 173.445 174.990 -0.003 0.000 1.382 126 C CA -0.847 58.050 59.018 -0.201 0.000 1.254 126 C CB 1.040 28.696 27.740 -0.139 0.000 1.555 126 C HN 0.255 nan 8.230 nan 0.000 0.463 127 Y N 1.096 121.336 120.300 -0.100 0.000 2.726 127 Y HA 0.461 5.011 4.550 0.000 0.000 0.367 127 Y C 0.437 176.246 175.900 -0.152 0.000 1.038 127 Y CA -1.273 56.767 58.100 -0.100 0.000 1.174 127 Y CB 0.463 38.879 38.460 -0.074 0.000 1.265 127 Y HN 0.572 nan 8.280 nan 0.000 0.622 128 V N 2.685 122.552 119.914 -0.077 0.000 2.400 128 V HA 0.332 4.452 4.120 0.000 0.000 0.263 128 V C 0.805 176.674 176.094 -0.375 0.000 1.026 128 V CA -0.112 61.979 62.300 -0.348 0.000 1.077 128 V CB -0.592 30.877 31.823 -0.589 0.000 1.054 128 V HN 0.651 nan 8.190 nan 0.000 0.477 129 A N 0.000 122.677 122.820 -0.238 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 129 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486