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 2j02_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -0.451 114.103 114.554 -0.000 0.000 2.734 6 T HA 0.186 4.536 4.350 0.000 0.000 0.314 6 T C 1.456 176.156 174.700 -0.000 0.000 1.057 6 T CA -0.598 61.502 62.100 -0.000 0.000 1.047 6 T CB 0.678 69.546 68.868 -0.000 0.000 0.991 6 T HN 0.207 nan 8.240 nan 0.000 0.540 7 I N 1.512 122.082 120.570 -0.000 0.000 2.113 7 I HA -0.157 4.013 4.170 0.000 0.000 0.238 7 I C 2.762 178.878 176.117 -0.000 0.000 1.070 7 I CA 1.354 62.654 61.300 -0.000 0.000 1.332 7 I CB -1.618 36.382 38.000 -0.000 0.000 1.044 7 I HN 0.823 nan 8.210 nan 0.000 0.402 8 N N 0.999 119.699 118.700 -0.000 0.000 2.060 8 N HA -0.262 4.479 4.740 0.000 0.000 0.195 8 N C 1.799 177.309 175.510 -0.000 0.000 1.028 8 N CA 1.832 54.882 53.050 -0.000 0.000 0.861 8 N CB -0.052 38.435 38.487 -0.000 0.000 1.029 8 N HN 0.515 nan 8.380 nan 0.000 0.428 9 Q N 0.324 120.124 119.800 -0.000 0.000 2.061 9 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 9 Q C 2.460 178.459 176.000 -0.000 0.000 0.984 9 Q CA 1.085 56.887 55.803 -0.000 0.000 0.846 9 Q CB -0.213 28.525 28.738 -0.000 0.000 0.902 9 Q HN 0.424 nan 8.270 nan 0.000 0.421 10 L N 0.269 121.492 121.223 -0.000 0.000 2.043 10 L HA -0.240 4.100 4.340 0.000 0.000 0.212 10 L C 2.437 179.307 176.870 -0.000 0.000 1.075 10 L CA 0.944 55.784 54.840 -0.000 0.000 0.752 10 L CB -0.554 41.504 42.059 -0.000 0.000 0.891 10 L HN 0.127 nan 8.230 nan 0.000 0.432 11 V N -0.305 119.609 119.914 -0.000 0.000 2.252 11 V HA -0.339 3.781 4.120 0.000 0.000 0.249 11 V C 2.560 178.654 176.094 -0.000 0.000 1.056 11 V CA 1.884 64.184 62.300 -0.000 0.000 1.022 11 V CB -0.600 31.223 31.823 -0.000 0.000 0.641 11 V HN 0.430 nan 8.190 nan 0.000 0.445 12 R N -0.210 120.290 120.500 -0.000 0.000 2.155 12 R HA -0.130 4.210 4.340 0.000 0.000 0.215 12 R C 2.407 178.707 176.300 0.000 0.000 1.123 12 R CA 1.477 57.577 56.100 0.000 0.000 0.882 12 R CB -0.531 29.769 30.300 0.000 0.000 0.789 12 R HN 0.255 nan 8.270 nan 0.000 0.452 13 K N -0.340 120.060 120.400 0.000 0.000 1.971 13 K HA -0.043 4.277 4.320 0.000 0.000 0.221 13 K C 0.666 177.266 176.600 -0.000 0.000 1.050 13 K CA 1.608 57.895 56.287 0.000 0.000 0.967 13 K CB -0.791 31.709 32.500 -0.000 0.000 0.733 13 K HN 0.629 nan 8.250 nan 0.000 0.445 14 G N -0.281 108.519 108.800 -0.000 0.000 2.690 14 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 14 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 14 G C -1.183 173.717 174.900 -0.000 0.000 1.277 14 G CA -0.675 44.425 45.100 -0.000 0.000 0.799 14 G HN 0.132 nan 8.290 nan 0.000 0.613 15 R N 0.395 120.895 120.500 -0.000 0.000 2.641 15 R HA 0.362 4.702 4.340 0.000 0.000 0.269 15 R C 0.563 176.863 176.300 -0.000 0.000 1.074 15 R CA -0.244 55.856 56.100 -0.001 0.000 1.133 15 R CB 0.887 31.187 30.300 -0.001 0.000 1.029 15 R HN 0.792 nan 8.270 nan 0.000 0.488 16 E N 1.926 122.126 120.200 -0.000 0.000 2.151 16 E HA 0.096 4.446 4.350 0.000 0.000 0.275 16 E C -0.677 175.923 176.600 -0.000 0.000 0.936 16 E CA -0.743 55.657 56.400 -0.000 0.000 0.777 16 E CB 0.999 30.699 29.700 -0.000 0.000 1.108 16 E HN 0.024 nan 8.360 nan 0.000 0.401 17 K N 3.752 124.152 120.400 -0.000 0.000 2.350 17 K HA 0.026 4.346 4.320 0.000 0.000 0.279 17 K C 1.189 177.788 176.600 -0.001 0.000 1.027 17 K CA 0.106 56.393 56.287 -0.001 0.000 0.969 17 K CB 1.250 33.749 32.500 -0.001 0.000 0.954 17 K HN 0.550 nan 8.250 nan 0.000 0.474 18 V N 2.484 122.397 119.914 -0.001 0.000 2.215 18 V HA -0.146 3.974 4.120 0.000 0.000 0.246 18 V C 0.717 176.810 176.094 -0.001 0.000 1.047 18 V CA 1.338 63.638 62.300 -0.001 0.000 0.999 18 V CB -0.832 30.990 31.823 -0.002 0.000 0.635 18 V HN 1.090 nan 8.190 nan 0.000 0.450 19 R N 0.793 121.292 120.500 -0.001 0.000 1.449 19 R HA -0.111 4.229 4.340 0.000 0.000 0.409 19 R C -0.423 175.877 176.300 -0.000 0.000 1.293 19 R CA 0.643 56.742 56.100 -0.000 0.000 1.031 19 R CB -0.521 29.780 30.300 0.001 0.000 3.144 19 R HN 0.957 nan 8.270 nan 0.000 0.495 20 K N 3.437 123.837 120.400 -0.001 0.000 2.185 20 K HA 0.503 4.823 4.320 0.000 0.000 0.240 20 K C -0.761 175.839 176.600 0.000 0.000 0.983 20 K CA -0.774 55.512 56.287 -0.001 0.000 0.873 20 K CB 1.205 33.702 32.500 -0.004 0.000 1.118 20 K HN 0.280 nan 8.250 nan 0.000 0.441 21 K N 0.452 120.853 120.400 0.001 0.000 2.118 21 K HA 0.164 4.484 4.320 0.000 0.000 0.267 21 K C -0.228 176.374 176.600 0.002 0.000 0.991 21 K CA -0.469 55.821 56.287 0.005 0.000 0.916 21 K CB 1.286 33.791 32.500 0.008 0.000 1.041 21 K HN 0.665 nan 8.250 nan 0.000 0.455 22 S N 1.721 117.426 115.700 0.008 0.000 2.466 22 S HA -0.002 4.468 4.470 0.000 0.000 0.286 22 S C 0.820 175.420 174.600 0.000 0.000 1.221 22 S CA -0.270 57.933 58.200 0.005 0.000 1.091 22 S CB 0.065 63.274 63.200 0.015 0.000 0.956 22 S HN 0.620 nan 8.310 nan 0.000 0.501 23 K N 3.589 123.977 120.400 -0.019 0.000 2.585 23 K HA 0.067 4.387 4.320 0.000 0.000 0.194 23 K C -0.530 176.029 176.600 -0.069 0.000 1.037 23 K CA 0.516 56.779 56.287 -0.040 0.000 0.964 23 K CB 0.033 32.504 32.500 -0.049 0.000 0.787 23 K HN 0.541 nan 8.250 nan 0.000 0.488 24 V N 2.123 122.018 119.914 -0.032 0.000 2.795 24 V HA 0.117 4.237 4.120 0.000 0.000 0.272 24 V C -2.688 173.483 176.094 0.129 0.000 1.130 24 V CA -1.160 61.131 62.300 -0.015 0.000 0.931 24 V CB 1.976 33.731 31.823 -0.113 0.000 1.062 24 V HN 0.117 nan 8.190 nan 0.000 0.476 25 P HA 0.335 nan 4.420 nan 0.000 0.241 25 P C 0.097 177.454 177.300 0.096 0.000 1.780 25 P CA -0.142 63.040 63.100 0.136 0.000 1.111 25 P CB 1.253 33.038 31.700 0.143 0.000 1.852 26 A N 4.789 127.660 122.820 0.085 0.000 2.640 26 A HA 0.333 4.653 4.320 0.000 0.000 0.282 26 A C 0.685 178.222 177.584 -0.080 0.000 1.357 26 A CA -0.207 51.836 52.037 0.010 0.000 0.946 26 A CB -0.517 18.540 19.000 0.095 0.000 1.065 26 A HN 0.372 nan 8.150 nan 0.000 0.541 27 L N -2.018 119.121 121.223 -0.140 0.000 5.699 27 L HA -0.212 4.128 4.340 0.000 0.000 0.276 27 L C 0.577 177.402 176.870 -0.076 0.000 1.125 27 L CA 1.069 55.819 54.840 -0.151 0.000 1.287 27 L CB -1.218 40.732 42.059 -0.182 0.000 2.083 27 L HN 0.654 nan 8.230 nan 0.000 0.864 28 K N 1.471 121.833 120.400 -0.064 0.000 2.141 28 K HA -0.022 4.298 4.320 0.000 0.000 0.218 28 K C 1.066 177.647 176.600 -0.032 0.000 1.124 28 K CA 0.930 57.194 56.287 -0.038 0.000 1.450 28 K CB -1.394 31.089 32.500 -0.028 0.000 0.906 28 K HN 0.842 nan 8.250 nan 0.000 0.364 29 G N 1.399 110.180 108.800 -0.032 0.000 2.098 29 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 29 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 29 G C 0.027 174.901 174.900 -0.043 0.000 0.785 29 G CA 0.401 45.481 45.100 -0.034 0.000 1.123 29 G HN 0.674 nan 8.290 nan 0.000 0.375 30 A N 2.504 125.295 122.820 -0.048 0.000 2.288 30 A HA 0.808 5.128 4.320 0.000 0.000 0.320 30 A C -0.296 177.211 177.584 -0.128 0.000 1.217 30 A CA -1.288 50.719 52.037 -0.051 0.000 0.840 30 A CB 1.286 20.279 19.000 -0.012 0.000 1.179 30 A HN 0.212 nan 8.150 nan 0.000 0.504 31 P HA -0.125 nan 4.420 nan 0.000 0.218 31 P C -0.345 176.343 177.300 -1.020 0.000 1.154 31 P CA 1.702 64.460 63.100 -0.570 0.000 0.872 31 P CB -0.038 31.457 31.700 -0.342 0.000 0.790 32 F N -4.362 115.612 119.950 0.039 0.000 2.713 32 F HA 0.581 5.108 4.527 0.000 0.000 0.311 32 F C 0.066 175.890 175.800 0.040 0.000 1.141 32 F CA -1.100 56.930 58.000 0.050 0.000 0.939 32 F CB 1.341 40.371 39.000 0.050 0.000 1.325 32 F HN -0.545 nan 8.300 nan 0.000 0.453 33 R N 0.994 121.640 120.500 0.244 0.000 2.621 33 R HA 0.559 4.899 4.340 0.000 0.000 0.284 33 R C -1.025 175.351 176.300 0.128 0.000 0.998 33 R CA -0.714 55.459 56.100 0.121 0.000 0.895 33 R CB 2.133 32.444 30.300 0.018 0.000 1.195 33 R HN 0.782 nan 8.270 nan 0.000 0.450 34 R N 1.354 121.915 120.500 0.101 0.000 2.541 34 R HA 0.785 5.125 4.340 0.000 0.000 0.263 34 R C -0.716 175.590 176.300 0.010 0.000 1.112 34 R CA -0.011 56.138 56.100 0.083 0.000 1.170 34 R CB 1.180 31.492 30.300 0.020 0.000 1.167 34 R HN 0.820 nan 8.270 nan 0.000 0.582 35 G N -0.148 108.640 108.800 -0.019 0.000 2.340 35 G HA2 0.241 4.201 3.960 0.000 0.000 0.298 35 G HA3 0.241 4.201 3.960 0.000 0.000 0.298 35 G C -1.851 173.027 174.900 -0.035 0.000 1.498 35 G CA -0.820 44.262 45.100 -0.031 0.000 0.847 35 G HN 0.467 nan 8.290 nan 0.000 0.594 36 V N -0.221 119.668 119.914 -0.042 0.000 2.539 36 V HA 0.361 4.481 4.120 0.000 0.000 0.292 36 V C 0.600 176.664 176.094 -0.051 0.000 1.045 36 V CA -0.653 61.618 62.300 -0.047 0.000 0.945 36 V CB 1.502 33.287 31.823 -0.064 0.000 0.993 36 V HN 0.960 nan 8.190 nan 0.000 0.464 37 C N 3.531 122.805 119.300 -0.043 0.000 2.492 37 C HA 0.149 4.609 4.460 0.000 0.000 0.362 37 C C 2.133 177.068 174.990 -0.092 0.000 1.207 37 C CA 0.191 59.185 59.018 -0.040 0.000 1.626 37 C CB -0.831 26.906 27.740 -0.004 0.000 2.239 37 C HN 1.083 nan 8.230 nan 0.000 0.547 38 T N 2.356 116.855 114.554 -0.092 0.000 2.777 38 T HA -0.005 4.345 4.350 0.000 0.000 0.266 38 T C 0.607 175.251 174.700 -0.092 0.000 1.040 38 T CA 1.482 63.506 62.100 -0.126 0.000 1.141 38 T CB 0.153 68.969 68.868 -0.086 0.000 0.868 38 T HN 0.542 nan 8.240 nan 0.000 0.444 39 V N 0.138 120.026 119.914 -0.044 0.000 3.147 39 V HA 0.599 4.719 4.120 0.000 0.000 0.306 39 V C -1.156 174.941 176.094 0.006 0.000 1.209 39 V CA -0.998 61.293 62.300 -0.014 0.000 1.023 39 V CB 2.483 34.302 31.823 -0.008 0.000 1.059 39 V HN -0.057 nan 8.190 nan 0.000 0.435 40 V N 3.059 122.987 119.914 0.023 0.000 2.454 40 V HA 0.431 4.551 4.120 0.000 0.000 0.267 40 V C 0.272 176.388 176.094 0.038 0.000 0.993 40 V CA -0.270 62.053 62.300 0.038 0.000 0.836 40 V CB 1.086 32.956 31.823 0.078 0.000 1.055 40 V HN 0.884 nan 8.190 nan 0.000 0.452 41 R N 1.862 122.376 120.500 0.023 0.000 2.417 41 R HA 0.612 4.952 4.340 0.000 0.000 0.189 41 R C -0.193 176.118 176.300 0.019 0.000 1.249 41 R CA 0.157 56.271 56.100 0.023 0.000 1.171 41 R CB 1.281 31.592 30.300 0.018 0.000 2.071 41 R HN 0.478 nan 8.270 nan 0.000 0.537 42 T N 1.417 115.982 114.554 0.018 0.000 4.058 42 T HA 0.203 4.554 4.350 0.000 0.000 0.297 42 T C -0.319 174.394 174.700 0.021 0.000 0.675 42 T CA -0.385 61.727 62.100 0.019 0.000 0.974 42 T CB -0.330 68.550 68.868 0.020 0.000 1.115 42 T HN 0.420 nan 8.240 nan 0.000 0.480 43 V N 2.758 122.687 119.914 0.025 0.000 3.799 43 V HA 0.924 5.044 4.120 0.000 0.000 0.273 43 V C 0.477 176.580 176.094 0.016 0.000 0.973 43 V CA 0.412 62.723 62.300 0.018 0.000 0.979 43 V CB 0.739 32.571 31.823 0.014 0.000 1.242 43 V HN 0.996 nan 8.190 nan 0.000 0.426 44 T N -2.305 112.253 114.554 0.007 0.000 2.876 44 T HA 0.704 5.054 4.350 0.000 0.000 0.289 44 T C -2.712 171.984 174.700 -0.008 0.000 1.014 44 T CA -1.765 60.337 62.100 0.004 0.000 0.986 44 T CB 1.234 70.103 68.868 0.003 0.000 1.021 44 T HN 0.769 nan 8.240 nan 0.000 0.458 45 P HA 0.135 nan 4.420 nan 0.000 0.271 45 P C 0.024 177.310 177.300 -0.022 0.000 1.228 45 P CA -0.408 62.679 63.100 -0.022 0.000 0.797 45 P CB 0.508 32.200 31.700 -0.014 0.000 0.914 46 K N 0.647 121.030 120.400 -0.028 0.000 2.762 46 K HA 0.152 4.472 4.320 0.000 0.000 0.292 46 K C 1.529 178.119 176.600 -0.017 0.000 1.008 46 K CA -0.614 55.659 56.287 -0.024 0.000 1.142 46 K CB 0.093 32.575 32.500 -0.030 0.000 1.490 46 K HN 0.191 nan 8.250 nan 0.000 0.581 47 K N -0.098 120.292 120.400 -0.016 0.000 2.170 47 K HA -0.224 4.096 4.320 0.000 0.000 0.217 47 K C -1.096 175.498 176.600 -0.009 0.000 0.877 47 K CA 2.657 58.937 56.287 -0.012 0.000 0.997 47 K CB -0.978 31.515 32.500 -0.013 0.000 0.964 47 K HN 0.514 nan 8.250 nan 0.000 0.519 48 P HA 0.202 nan 4.420 nan 0.000 0.291 48 P C -1.115 176.182 177.300 -0.005 0.000 1.388 48 P CA 0.005 63.102 63.100 -0.006 0.000 1.061 48 P CB 0.312 32.009 31.700 -0.006 0.000 1.534 49 N N -0.303 118.393 118.700 -0.007 0.000 2.483 49 N HA 0.467 5.207 4.740 0.000 0.000 0.285 49 N C -0.815 174.694 175.510 -0.002 0.000 1.210 49 N CA -0.609 52.438 53.050 -0.005 0.000 0.931 49 N CB 1.209 39.690 38.487 -0.009 0.000 1.220 49 N HN -0.178 nan 8.380 nan 0.000 0.542 50 S N 0.134 115.836 115.700 0.002 0.000 2.575 50 S HA 0.808 5.278 4.470 0.000 0.000 0.278 50 S C -1.466 173.140 174.600 0.011 0.000 1.139 50 S CA -0.232 57.971 58.200 0.005 0.000 0.954 50 S CB 0.969 64.173 63.200 0.006 0.000 1.054 50 S HN 0.857 nan 8.310 nan 0.000 0.483 51 A N 3.325 126.153 122.820 0.013 0.000 2.330 51 A HA 0.472 4.792 4.320 0.000 0.000 0.294 51 A C -2.108 175.489 177.584 0.023 0.000 1.004 51 A CA -0.735 51.314 52.037 0.020 0.000 0.569 51 A CB -0.019 18.997 19.000 0.027 0.000 1.464 51 A HN 0.908 nan 8.150 nan 0.000 0.565 52 L N 0.931 122.172 121.223 0.031 0.000 2.784 52 L HA 0.363 4.703 4.340 0.000 0.000 0.241 52 L C 0.120 177.018 176.870 0.047 0.000 1.352 52 L CA -0.759 54.101 54.840 0.032 0.000 0.911 52 L CB 0.470 42.544 42.059 0.027 0.000 1.227 52 L HN 0.609 nan 8.230 nan 0.000 0.501 53 R N 1.166 121.707 120.500 0.069 0.000 2.619 53 R HA 0.011 4.351 4.340 0.000 0.000 0.268 53 R C -0.134 176.237 176.300 0.118 0.000 0.990 53 R CA 0.325 56.515 56.100 0.150 0.000 1.092 53 R CB 0.011 30.401 30.300 0.149 0.000 0.935 53 R HN 0.042 nan 8.270 nan 0.000 0.415 54 K N 1.694 122.141 120.400 0.078 0.000 2.264 54 K HA 0.348 4.668 4.320 0.000 0.000 0.277 54 K C -0.760 175.803 176.600 -0.062 0.000 1.067 54 K CA -0.252 55.986 56.287 -0.081 0.000 0.900 54 K CB 1.167 33.490 32.500 -0.296 0.000 1.124 54 K HN 0.236 nan 8.250 nan 0.000 0.469 55 V N 1.105 121.019 119.914 0.001 0.000 2.919 55 V HA 0.887 5.007 4.120 0.000 0.000 0.316 55 V C -0.677 175.415 176.094 -0.005 0.000 1.077 55 V CA -1.190 61.131 62.300 0.035 0.000 0.977 55 V CB 2.030 33.897 31.823 0.074 0.000 1.039 55 V HN 0.737 nan 8.190 nan 0.000 0.441 56 A N 2.426 125.248 122.820 0.005 0.000 2.459 56 A HA 0.682 5.002 4.320 0.000 0.000 0.296 56 A C -0.747 176.845 177.584 0.013 0.000 1.039 56 A CA -0.788 51.252 52.037 0.005 0.000 0.698 56 A CB 1.239 20.238 19.000 -0.002 0.000 1.261 56 A HN 0.755 nan 8.150 nan 0.000 0.405 57 K N 0.742 121.146 120.400 0.006 0.000 2.185 57 K HA 0.602 4.923 4.320 0.000 0.000 0.271 57 K C -0.869 175.723 176.600 -0.012 0.000 1.013 57 K CA -0.319 55.968 56.287 0.001 0.000 0.943 57 K CB 1.524 34.021 32.500 -0.006 0.000 0.998 57 K HN 0.394 nan 8.250 nan 0.000 0.468 58 V N 2.493 122.396 119.914 -0.018 0.000 2.686 58 V HA 0.241 4.361 4.120 0.000 0.000 0.306 58 V C -0.701 175.377 176.094 -0.027 0.000 1.065 58 V CA -0.954 61.330 62.300 -0.026 0.000 0.894 58 V CB 1.774 33.584 31.823 -0.022 0.000 1.004 58 V HN 0.640 nan 8.190 nan 0.000 0.424 59 R N 4.643 125.123 120.500 -0.032 0.000 2.242 59 R HA 0.446 4.786 4.340 0.000 0.000 0.334 59 R C -0.503 175.791 176.300 -0.010 0.000 1.071 59 R CA -0.175 55.913 56.100 -0.020 0.000 0.922 59 R CB -0.006 30.273 30.300 -0.035 0.000 1.023 59 R HN 0.527 nan 8.270 nan 0.000 0.458 60 L N 2.910 124.142 121.223 0.014 0.000 2.479 60 L HA 0.207 4.547 4.340 0.000 0.000 0.249 60 L C 2.053 178.927 176.870 0.006 0.000 1.178 60 L CA 0.253 55.094 54.840 0.001 0.000 0.811 60 L CB 0.409 42.463 42.059 -0.008 0.000 1.187 60 L HN 0.903 nan 8.230 nan 0.000 0.480 61 T N -1.925 112.621 114.554 -0.014 0.000 2.607 61 T HA -0.165 4.185 4.350 0.000 0.000 0.267 61 T C 1.213 175.914 174.700 0.002 0.000 1.049 61 T CA 1.513 63.605 62.100 -0.013 0.000 1.162 61 T CB -0.732 68.123 68.868 -0.021 0.000 0.863 61 T HN 0.578 nan 8.240 nan 0.000 0.424 62 S N 1.462 117.154 115.700 -0.015 0.000 3.237 62 S HA 0.379 4.849 4.470 0.000 0.000 0.255 62 S C 1.719 176.415 174.600 0.160 0.000 1.127 62 S CA 0.108 58.308 58.200 -0.000 0.000 1.254 62 S CB -1.477 61.616 63.200 -0.177 0.000 1.022 62 S HN 1.229 nan 8.310 nan 0.000 0.477 63 G N -0.075 108.797 108.800 0.120 0.000 2.219 63 G HA2 -0.346 3.614 3.960 0.000 0.000 0.271 63 G HA3 -0.346 3.614 3.960 0.000 0.000 0.271 63 G C -0.030 174.975 174.900 0.176 0.000 0.991 63 G CA 0.677 45.852 45.100 0.125 0.000 0.685 63 G HN 0.602 nan 8.290 nan 0.000 0.531 64 Y N 0.045 120.323 120.300 -0.036 0.000 2.316 64 Y HA 0.597 5.147 4.550 0.000 0.000 0.324 64 Y C 0.722 176.588 175.900 -0.056 0.000 1.267 64 Y CA -1.017 57.056 58.100 -0.044 0.000 1.311 64 Y CB 1.187 39.612 38.460 -0.058 0.000 1.267 64 Y HN 0.234 nan 8.280 nan 0.000 0.516 65 E N 2.029 122.249 120.200 0.033 0.000 2.281 65 E HA 0.609 4.959 4.350 0.000 0.000 0.266 65 E C -1.950 174.644 176.600 -0.010 0.000 0.893 65 E CA -0.615 55.782 56.400 -0.004 0.000 0.798 65 E CB 1.265 30.946 29.700 -0.032 0.000 1.245 65 E HN 0.468 nan 8.360 nan 0.000 0.410 66 V N 0.327 120.232 119.914 -0.015 0.000 3.188 66 V HA 0.672 4.792 4.120 0.000 0.000 0.305 66 V C -0.197 175.905 176.094 0.013 0.000 1.232 66 V CA -0.809 61.490 62.300 -0.002 0.000 1.043 66 V CB 1.434 33.231 31.823 -0.042 0.000 1.068 66 V HN 0.673 nan 8.190 nan 0.000 0.439 67 T N 0.370 114.964 114.554 0.066 0.000 2.832 67 T HA 0.821 5.171 4.350 0.000 0.000 0.296 67 T C 0.009 174.789 174.700 0.133 0.000 0.968 67 T CA 0.272 62.419 62.100 0.079 0.000 1.107 67 T CB 0.942 69.856 68.868 0.077 0.000 0.916 67 T HN 1.935 nan 8.240 nan 0.000 0.517 68 A N 2.820 125.700 122.820 0.100 0.000 2.401 68 A HA 0.667 4.987 4.320 0.000 0.000 0.310 68 A C -1.089 176.555 177.584 0.100 0.000 1.075 68 A CA -0.991 51.125 52.037 0.131 0.000 0.746 68 A CB 1.177 20.238 19.000 0.102 0.000 1.277 68 A HN 0.842 nan 8.150 nan 0.000 0.425 69 Y N 0.873 121.107 120.300 -0.110 0.000 2.334 69 Y HA 0.666 5.216 4.550 0.000 0.000 0.325 69 Y C -0.704 175.112 175.900 -0.141 0.000 1.308 69 Y CA -0.889 57.092 58.100 -0.199 0.000 1.389 69 Y CB 0.891 39.080 38.460 -0.452 0.000 1.328 69 Y HN 0.488 nan 8.280 nan 0.000 0.532 70 I N 4.594 124.545 120.570 -1.032 0.000 2.478 70 I HA 0.404 4.574 4.170 0.000 0.000 0.287 70 I C -2.427 173.079 176.117 -1.018 0.000 1.042 70 I CA -2.079 58.770 61.300 -0.751 0.000 1.067 70 I CB 1.659 39.316 38.000 -0.571 0.000 1.233 70 I HN 0.478 nan 8.210 nan 0.000 0.431 71 P HA 0.410 nan 4.420 nan 0.000 0.289 71 P C 0.335 177.413 177.300 -0.370 0.000 1.299 71 P CA -0.077 62.756 63.100 -0.446 0.000 0.766 71 P CB 0.358 31.732 31.700 -0.543 0.000 1.226 72 G N -0.344 108.280 108.800 -0.294 0.000 2.719 72 G HA2 -0.248 3.712 3.960 0.000 0.000 0.454 72 G HA3 -0.248 3.712 3.960 0.000 0.000 0.454 72 G C -0.694 174.200 174.900 -0.009 0.000 1.353 72 G CA -0.347 44.733 45.100 -0.032 0.000 0.923 72 G HN 0.591 nan 8.290 nan 0.000 0.554 73 E N 0.659 120.895 120.200 0.060 0.000 2.313 73 E HA 0.479 4.829 4.350 0.000 0.000 0.276 73 E C 0.938 177.571 176.600 0.055 0.000 1.031 73 E CA 0.262 56.693 56.400 0.050 0.000 0.857 73 E CB 0.826 30.565 29.700 0.064 0.000 1.040 73 E HN 1.741 nan 8.360 nan 0.000 0.408 74 G N 2.418 111.259 108.800 0.068 0.000 2.953 74 G HA2 -0.207 3.753 3.960 0.000 0.000 0.421 74 G HA3 -0.207 3.753 3.960 0.000 0.000 0.421 74 G C -0.283 174.733 174.900 0.192 0.000 1.531 74 G CA 0.257 45.433 45.100 0.128 0.000 0.971 74 G HN 0.894 nan 8.290 nan 0.000 0.558 75 H N -1.140 117.912 119.070 -0.029 0.000 3.352 75 H HA 0.492 5.048 4.556 0.000 0.000 0.276 75 H C -0.066 175.249 175.328 -0.022 0.000 1.564 75 H CA 0.064 56.091 56.048 -0.035 0.000 1.210 75 H CB 0.347 30.072 29.762 -0.062 0.000 1.876 75 H HN 1.415 nan 8.280 nan 0.000 0.800 76 N N 0.666 119.043 118.700 -0.538 0.000 2.528 76 N HA 0.141 4.881 4.740 0.000 0.000 0.266 76 N C -1.296 174.064 175.510 -0.250 0.000 1.528 76 N CA -0.243 52.535 53.050 -0.454 0.000 0.959 76 N CB -0.340 38.041 38.487 -0.176 0.000 1.430 76 N HN 0.445 nan 8.380 nan 0.000 0.511 77 L N 0.712 121.832 121.223 -0.172 0.000 2.307 77 L HA 0.464 4.804 4.340 0.000 0.000 0.282 77 L C 0.339 177.231 176.870 0.037 0.000 1.051 77 L CA -0.404 54.469 54.840 0.055 0.000 0.804 77 L CB 1.456 43.629 42.059 0.191 0.000 1.197 77 L HN 0.110 nan 8.230 nan 0.000 0.431 78 Q N 0.856 120.678 119.800 0.037 0.000 2.378 78 Q HA 0.168 4.508 4.340 0.000 0.000 0.276 78 Q C 0.334 176.381 176.000 0.077 0.000 1.083 78 Q CA -0.729 55.104 55.803 0.050 0.000 0.856 78 Q CB 2.130 30.892 28.738 0.040 0.000 1.383 78 Q HN 0.544 nan 8.270 nan 0.000 0.458 79 E N -0.083 120.181 120.200 0.106 0.000 2.394 79 E HA -0.236 4.114 4.350 0.000 0.000 0.202 79 E C -0.086 176.541 176.600 0.045 0.000 1.029 79 E CA 1.314 57.779 56.400 0.109 0.000 0.855 79 E CB 0.155 29.971 29.700 0.193 0.000 0.770 79 E HN 0.436 nan 8.360 nan 0.000 0.527 80 H N -1.555 117.516 119.070 0.001 0.000 2.750 80 H HA 0.277 4.833 4.556 0.000 0.000 0.239 80 H C -1.041 174.283 175.328 -0.005 0.000 1.210 80 H CA -0.325 55.721 56.048 -0.004 0.000 0.936 80 H CB 0.940 30.697 29.762 -0.008 0.000 2.074 80 H HN -0.130 nan 8.280 nan 0.000 0.622 81 S N 1.074 116.818 115.700 0.073 0.000 2.499 81 S HA 0.249 4.719 4.470 0.000 0.000 0.275 81 S C 0.439 175.056 174.600 0.027 0.000 1.257 81 S CA -0.624 57.606 58.200 0.050 0.000 1.050 81 S CB 1.254 64.484 63.200 0.049 0.000 0.937 81 S HN 0.081 nan 8.310 nan 0.000 0.490 82 V N 4.333 124.256 119.914 0.015 0.000 2.686 82 V HA 0.419 4.539 4.120 0.000 0.000 0.295 82 V C 0.364 176.485 176.094 0.045 0.000 1.055 82 V CA -0.047 62.239 62.300 -0.025 0.000 1.050 82 V CB 1.035 32.793 31.823 -0.109 0.000 0.984 82 V HN 0.657 nan 8.190 nan 0.000 0.482 83 V N 4.662 124.615 119.914 0.065 0.000 3.216 83 V HA 0.460 4.580 4.120 0.000 0.000 0.302 83 V C -1.036 175.211 176.094 0.256 0.000 1.286 83 V CA -0.669 61.739 62.300 0.181 0.000 1.048 83 V CB 2.592 34.474 31.823 0.098 0.000 1.081 83 V HN 0.728 nan 8.190 nan 0.000 0.442 84 L N 3.232 124.610 121.223 0.259 0.000 2.287 84 L HA 0.603 4.943 4.340 0.000 0.000 0.287 84 L C -1.119 175.831 176.870 0.134 0.000 1.022 84 L CA -0.616 54.343 54.840 0.198 0.000 0.814 84 L CB 1.413 43.483 42.059 0.018 0.000 1.217 84 L HN 0.547 nan 8.230 nan 0.000 0.420 85 I N 4.985 125.654 120.570 0.165 0.000 2.342 85 I HA 0.230 4.400 4.170 0.000 0.000 0.291 85 I C 1.064 177.381 176.117 0.333 0.000 1.010 85 I CA 0.314 61.728 61.300 0.190 0.000 1.308 85 I CB 1.454 39.505 38.000 0.084 0.000 1.400 85 I HN 0.610 nan 8.210 nan 0.000 0.488 86 R N 4.889 125.616 120.500 0.379 0.000 2.146 86 R HA 0.266 4.606 4.340 0.000 0.000 0.206 86 R C 0.381 176.881 176.300 0.333 0.000 1.049 86 R CA 0.814 57.215 56.100 0.503 0.000 1.029 86 R CB 0.250 30.802 30.300 0.419 0.000 0.949 86 R HN 0.828 nan 8.270 nan 0.000 0.471 87 G N -0.250 108.774 108.800 0.373 0.000 2.897 87 G HA2 0.029 3.989 3.960 0.000 0.000 0.436 87 G HA3 0.029 3.989 3.960 0.000 0.000 0.436 87 G C -0.325 174.647 174.900 0.121 0.000 1.079 87 G CA -0.266 44.989 45.100 0.259 0.000 1.090 87 G HN 0.646 nan 8.290 nan 0.000 0.480 88 G N 1.614 110.511 108.800 0.162 0.000 2.152 88 G HA2 0.747 4.707 3.960 0.000 0.000 0.290 88 G HA3 0.747 4.707 3.960 0.000 0.000 0.290 88 G C -0.048 174.997 174.900 0.243 0.000 1.307 88 G CA -0.028 45.182 45.100 0.185 0.000 1.289 88 G HN 1.376 nan 8.290 nan 0.000 0.612 89 R N 0.106 120.617 120.500 0.018 0.000 2.756 89 R HA 0.380 4.720 4.340 0.000 0.000 0.264 89 R C -0.294 176.020 176.300 0.024 0.000 1.026 89 R CA -0.309 55.767 56.100 -0.040 0.000 1.121 89 R CB 0.661 30.912 30.300 -0.082 0.000 0.999 89 R HN 0.174 nan 8.270 nan 0.000 0.449 90 V N 2.042 121.900 119.914 -0.094 0.000 2.622 90 V HA 0.120 4.240 4.120 0.000 0.000 0.296 90 V C 0.132 176.140 176.094 -0.143 0.000 1.174 90 V CA -0.823 61.373 62.300 -0.174 0.000 1.391 90 V CB -0.163 31.378 31.823 -0.469 0.000 1.553 90 V HN 0.787 nan 8.190 nan 0.000 0.581 91 K N 2.469 122.822 120.400 -0.078 0.000 1.819 91 K HA -0.164 4.156 4.320 0.000 0.000 0.222 91 K C 0.474 177.031 176.600 -0.071 0.000 1.205 91 K CA 1.379 57.628 56.287 -0.063 0.000 1.441 91 K CB -0.814 31.662 32.500 -0.040 0.000 0.860 91 K HN 0.680 nan 8.250 nan 0.000 0.354 92 D N 1.373 121.722 120.400 -0.085 0.000 4.009 92 D HA 0.002 4.642 4.640 0.000 0.000 0.329 92 D C -1.279 174.970 176.300 -0.086 0.000 0.558 92 D CA -0.146 53.806 54.000 -0.079 0.000 0.776 92 D CB -0.233 40.513 40.800 -0.089 0.000 1.651 92 D HN 0.305 nan 8.370 nan 0.000 0.171 93 L N 1.732 122.896 121.223 -0.099 0.000 2.446 93 L HA 0.542 4.882 4.340 0.000 0.000 0.268 93 L C -2.459 174.374 176.870 -0.062 0.000 0.975 93 L CA -1.697 53.091 54.840 -0.086 0.000 0.848 93 L CB 1.938 43.922 42.059 -0.125 0.000 1.225 93 L HN -0.182 nan 8.230 nan 0.000 0.410 94 P HA 0.185 nan 4.420 nan 0.000 0.264 94 P C 0.823 178.113 177.300 -0.018 0.000 1.193 94 P CA 0.762 63.846 63.100 -0.027 0.000 0.763 94 P CB 1.129 32.819 31.700 -0.018 0.000 0.810 95 G N 1.801 110.594 108.800 -0.012 0.000 3.079 95 G HA2 -0.275 3.685 3.960 0.000 0.000 0.214 95 G HA3 -0.275 3.685 3.960 0.000 0.000 0.214 95 G C 0.060 174.974 174.900 0.023 0.000 1.335 95 G CA -0.092 45.016 45.100 0.012 0.000 0.822 95 G HN 0.541 nan 8.290 nan 0.000 0.545 96 V N 2.301 122.218 119.914 0.004 0.000 2.628 96 V HA 0.130 4.250 4.120 0.000 0.000 0.282 96 V C 1.514 177.588 176.094 -0.033 0.000 0.968 96 V CA 1.846 64.150 62.300 0.007 0.000 1.171 96 V CB 0.179 31.960 31.823 -0.071 0.000 0.899 96 V HN 0.541 nan 8.190 nan 0.000 0.462 97 R N 3.113 123.610 120.500 -0.006 0.000 2.565 97 R HA 0.318 4.658 4.340 0.000 0.000 0.347 97 R C -1.091 174.825 176.300 -0.641 0.000 1.010 97 R CA -0.075 55.832 56.100 -0.323 0.000 1.126 97 R CB 0.745 30.763 30.300 -0.471 0.000 1.331 97 R HN 0.708 nan 8.270 nan 0.000 0.552 98 Y N -1.481 118.859 120.300 0.066 0.000 2.519 98 Y HA 0.345 4.895 4.550 0.000 0.000 0.336 98 Y C -0.242 175.737 175.900 0.131 0.000 1.089 98 Y CA -1.258 56.918 58.100 0.128 0.000 1.025 98 Y CB 1.025 39.549 38.460 0.106 0.000 1.318 98 Y HN -0.061 nan 8.280 nan 0.000 0.452 99 H N 1.429 120.648 119.070 0.248 0.000 2.525 99 H HA 0.609 5.165 4.556 0.000 0.000 0.340 99 H C -0.621 174.802 175.328 0.158 0.000 1.168 99 H CA -0.658 55.509 56.048 0.199 0.000 1.247 99 H CB 1.288 31.147 29.762 0.160 0.000 1.568 99 H HN 0.543 nan 8.280 nan 0.000 0.536 100 I N 1.976 122.663 120.570 0.194 0.000 2.331 100 I HA 0.076 4.247 4.170 0.000 0.000 0.292 100 I C -0.239 175.921 176.117 0.072 0.000 0.998 100 I CA -0.763 60.603 61.300 0.109 0.000 1.267 100 I CB 1.239 39.259 38.000 0.033 0.000 1.386 100 I HN 0.233 nan 8.210 nan 0.000 0.476 101 V N 7.656 127.601 119.914 0.052 0.000 2.416 101 V HA 0.020 4.140 4.120 0.000 0.000 0.267 101 V C 1.024 177.082 176.094 -0.060 0.000 1.007 101 V CA -0.089 62.193 62.300 -0.030 0.000 1.102 101 V CB -0.666 31.061 31.823 -0.161 0.000 1.035 101 V HN 0.610 nan 8.190 nan 0.000 0.473 102 R N 3.452 123.919 120.500 -0.055 0.000 2.811 102 R HA 0.142 4.482 4.340 0.000 0.000 0.265 102 R C 1.474 177.742 176.300 -0.054 0.000 1.026 102 R CA 0.933 57.000 56.100 -0.055 0.000 1.142 102 R CB 0.032 30.290 30.300 -0.070 0.000 1.027 102 R HN 1.094 nan 8.270 nan 0.000 0.465 103 G N 0.230 109.008 108.800 -0.036 0.000 2.258 103 G HA2 -0.250 3.710 3.960 0.000 0.000 0.274 103 G HA3 -0.250 3.710 3.960 0.000 0.000 0.274 103 G C -0.268 174.578 174.900 -0.090 0.000 1.021 103 G CA 0.588 45.663 45.100 -0.042 0.000 0.798 103 G HN 0.368 nan 8.290 nan 0.000 0.507 104 V N -0.791 119.050 119.914 -0.122 0.000 2.876 104 V HA 0.728 4.848 4.120 0.000 0.000 0.312 104 V C 0.970 176.991 176.094 -0.122 0.000 1.085 104 V CA -0.525 61.623 62.300 -0.254 0.000 0.945 104 V CB 1.448 33.002 31.823 -0.448 0.000 1.017 104 V HN 0.549 nan 8.190 nan 0.000 0.428 105 Y N 1.203 121.484 120.300 -0.032 0.000 2.864 105 Y HA -0.440 4.110 4.550 0.000 0.000 0.468 105 Y C 1.585 177.477 175.900 -0.014 0.000 1.175 105 Y CA 1.264 59.351 58.100 -0.021 0.000 2.601 105 Y CB -0.921 37.527 38.460 -0.021 0.000 1.207 105 Y HN 0.695 nan 8.280 nan 0.000 0.627 106 D N 0.904 121.424 120.400 0.201 0.000 2.347 106 D HA 0.225 4.865 4.640 0.000 0.000 0.215 106 D C 0.380 176.721 176.300 0.068 0.000 0.976 106 D CA 0.910 54.968 54.000 0.096 0.000 0.884 106 D CB -0.134 40.708 40.800 0.070 0.000 0.915 106 D HN 0.566 nan 8.370 nan 0.000 0.526 107 A N 0.761 123.625 122.820 0.074 0.000 2.491 107 A HA 0.532 4.852 4.320 0.000 0.000 0.261 107 A C 0.326 177.920 177.584 0.018 0.000 1.101 107 A CA -0.283 51.778 52.037 0.040 0.000 0.772 107 A CB 0.071 19.085 19.000 0.024 0.000 1.043 107 A HN 0.179 nan 8.150 nan 0.000 0.501 108 A N 3.234 126.065 122.820 0.017 0.000 2.309 108 A HA 0.646 4.966 4.320 0.000 0.000 0.298 108 A C 0.980 178.572 177.584 0.014 0.000 1.165 108 A CA 0.093 52.136 52.037 0.010 0.000 0.821 108 A CB 0.182 19.184 19.000 0.004 0.000 1.102 108 A HN 1.637 nan 8.150 nan 0.000 0.500 109 G N 0.239 109.046 108.800 0.013 0.000 2.744 109 G HA2 0.389 4.349 3.960 0.000 0.000 0.257 109 G HA3 0.389 4.349 3.960 0.000 0.000 0.257 109 G C -0.029 174.897 174.900 0.044 0.000 1.244 109 G CA -0.243 44.874 45.100 0.028 0.000 0.916 109 G HN 0.911 nan 8.290 nan 0.000 0.564 110 V N 0.363 120.323 119.914 0.077 0.000 2.498 110 V HA 0.221 4.341 4.120 0.000 0.000 0.279 110 V C 0.681 176.814 176.094 0.064 0.000 1.048 110 V CA -0.524 61.829 62.300 0.089 0.000 0.967 110 V CB 1.231 33.155 31.823 0.169 0.000 0.988 110 V HN 0.683 nan 8.190 nan 0.000 0.473 111 K N 3.442 123.872 120.400 0.049 0.000 2.339 111 K HA 0.177 4.497 4.320 0.000 0.000 0.286 111 K C 0.018 176.639 176.600 0.035 0.000 1.050 111 K CA -0.067 56.241 56.287 0.034 0.000 0.956 111 K CB 0.178 32.693 32.500 0.025 0.000 0.990 111 K HN 0.803 nan 8.250 nan 0.000 0.475 112 D N 1.005 121.421 120.400 0.026 0.000 3.076 112 D HA -0.173 4.467 4.640 0.000 0.000 0.218 112 D C -0.509 175.803 176.300 0.020 0.000 1.156 112 D CA 0.847 54.859 54.000 0.020 0.000 0.921 112 D CB -0.753 40.058 40.800 0.018 0.000 1.113 112 D HN 0.509 nan 8.370 nan 0.000 0.418 113 R N 0.658 121.173 120.500 0.026 0.000 2.438 113 R HA 0.350 4.690 4.340 0.000 0.000 0.287 113 R C 1.229 177.522 176.300 -0.012 0.000 1.077 113 R CA 0.392 56.499 56.100 0.011 0.000 1.034 113 R CB 0.558 30.872 30.300 0.022 0.000 0.993 113 R HN 0.026 nan 8.270 nan 0.000 0.459 114 K N 1.882 122.266 120.400 -0.027 0.000 2.464 114 K HA 0.174 4.494 4.320 0.000 0.000 0.206 114 K C 0.532 177.104 176.600 -0.046 0.000 1.186 114 K CA -0.229 56.040 56.287 -0.029 0.000 0.990 114 K CB 0.540 33.030 32.500 -0.018 0.000 1.003 114 K HN 0.315 nan 8.250 nan 0.000 0.562 115 K N 1.355 121.713 120.400 -0.069 0.000 3.323 115 K HA 0.208 4.528 4.320 0.000 0.000 0.227 115 K C 0.384 176.912 176.600 -0.119 0.000 1.136 115 K CA 0.132 56.368 56.287 -0.086 0.000 1.540 115 K CB -0.484 31.961 32.500 -0.092 0.000 2.096 115 K HN -0.169 nan 8.250 nan 0.000 0.579 116 S N 2.037 117.634 115.700 -0.172 0.000 2.546 116 S HA 0.055 4.525 4.470 0.000 0.000 0.290 116 S C 1.029 175.474 174.600 -0.258 0.000 1.262 116 S CA 0.197 58.276 58.200 -0.202 0.000 1.083 116 S CB 0.270 63.317 63.200 -0.255 0.000 0.859 116 S HN 0.274 nan 8.310 nan 0.000 0.495 117 R N 1.454 121.870 120.500 -0.141 0.000 2.492 117 R HA 0.099 4.439 4.340 0.000 0.000 0.219 117 R C 2.369 178.659 176.300 -0.017 0.000 0.886 117 R CA 0.505 56.554 56.100 -0.084 0.000 1.003 117 R CB -0.416 29.858 30.300 -0.043 0.000 1.345 117 R HN 0.627 nan 8.270 nan 0.000 0.631 118 S N 1.763 117.451 115.700 -0.020 0.000 2.372 118 S HA -0.150 4.320 4.470 0.000 0.000 0.227 118 S C 0.661 175.293 174.600 0.054 0.000 1.044 118 S CA 1.310 59.516 58.200 0.009 0.000 1.050 118 S CB -0.018 63.183 63.200 0.003 0.000 0.901 118 S HN 0.158 nan 8.310 nan 0.000 0.447 119 K N 0.153 120.598 120.400 0.075 0.000 2.218 119 K HA 0.300 4.620 4.320 0.000 0.000 0.276 119 K C -0.532 176.347 176.600 0.466 0.000 1.022 119 K CA -0.197 56.241 56.287 0.251 0.000 0.946 119 K CB 0.374 33.027 32.500 0.256 0.000 1.000 119 K HN 0.351 nan 8.250 nan 0.000 0.468 120 Y N -0.259 120.038 120.300 -0.004 0.000 4.937 120 Y HA -0.194 4.356 4.550 0.000 0.000 0.256 120 Y C 1.011 176.903 175.900 -0.013 0.000 0.944 120 Y CA 0.682 58.780 58.100 -0.003 0.000 1.947 120 Y CB -2.502 35.960 38.460 0.004 0.000 1.429 120 Y HN 1.068 nan 8.280 nan 0.000 0.597 121 G N 1.008 109.883 108.800 0.124 0.000 2.473 121 G HA2 -0.265 3.695 3.960 0.000 0.000 0.307 121 G HA3 -0.265 3.695 3.960 0.000 0.000 0.307 121 G C 0.308 175.233 174.900 0.042 0.000 0.937 121 G CA 1.066 46.194 45.100 0.047 0.000 0.947 121 G HN 0.586 nan 8.290 nan 0.000 0.513 122 T N 1.606 116.193 114.554 0.056 0.000 2.780 122 T HA 0.395 4.745 4.350 0.000 0.000 0.294 122 T C 0.760 175.467 174.700 0.013 0.000 0.949 122 T CA -0.578 61.543 62.100 0.035 0.000 1.074 122 T CB 1.343 70.235 68.868 0.040 0.000 0.910 122 T HN 0.213 nan 8.240 nan 0.000 0.501 123 K N 2.299 122.703 120.400 0.007 0.000 2.380 123 K HA 0.093 4.413 4.320 0.000 0.000 0.267 123 K C 0.384 176.983 176.600 -0.002 0.000 0.990 123 K CA -0.453 55.834 56.287 0.000 0.000 0.946 123 K CB 0.485 32.985 32.500 -0.001 0.000 0.937 123 K HN 0.398 nan 8.250 nan 0.000 0.491 124 K N 4.492 124.889 120.400 -0.005 0.000 2.363 124 K HA 0.085 4.405 4.320 0.000 0.000 0.289 124 K C -1.995 174.602 176.600 -0.005 0.000 1.063 124 K CA -1.097 55.186 56.287 -0.006 0.000 0.967 124 K CB -0.051 32.444 32.500 -0.008 0.000 0.987 124 K HN 0.334 nan 8.250 nan 0.000 0.473 125 P HA 0.157 nan 4.420 nan 0.000 0.274 125 P C -1.092 176.205 177.300 -0.004 0.000 1.246 125 P CA -0.523 62.575 63.100 -0.003 0.000 0.795 125 P CB 0.869 32.567 31.700 -0.003 0.000 1.006 126 K N 0.923 121.321 120.400 -0.003 0.000 2.110 126 K HA 0.181 4.501 4.320 0.000 0.000 0.263 126 K C 0.813 177.412 176.600 -0.003 0.000 0.975 126 K CA -0.071 56.214 56.287 -0.003 0.000 0.895 126 K CB 0.764 33.263 32.500 -0.002 0.000 1.060 126 K HN 0.221 nan 8.250 nan 0.000 0.448 127 E N 2.512 122.711 120.200 -0.003 0.000 2.364 127 E HA 0.100 4.450 4.350 0.000 0.000 0.196 127 E C -0.092 176.507 176.600 -0.002 0.000 0.990 127 E CA 0.734 57.133 56.400 -0.003 0.000 0.886 127 E CB 0.070 29.768 29.700 -0.004 0.000 0.866 127 E HN 0.741 nan 8.360 nan 0.000 0.493 128 A N 0.880 123.699 122.820 -0.002 0.000 2.560 128 A HA -0.043 4.277 4.320 0.000 0.000 0.299 128 A C 0.492 178.075 177.584 -0.002 0.000 1.484 128 A CA 0.979 53.015 52.037 -0.002 0.000 0.749 128 A CB -1.773 17.226 19.000 -0.001 0.000 1.072 128 A HN 0.437 nan 8.150 nan 0.000 0.426 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486