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 1ut2_1_D DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEEC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCNARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPMD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GTIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.253 174.900 -1.078 0.000 0.946 0 G CA 0.000 44.651 45.100 -0.748 0.000 0.502 1 S N -1.023 114.028 115.700 -1.081 0.000 2.599 1 S HA 0.764 5.234 4.470 -0.000 0.000 0.294 1 S C -1.233 173.080 174.600 -0.477 0.000 1.094 1 S CA -0.613 57.223 58.200 -0.606 0.000 0.931 1 S CB 1.234 64.279 63.200 -0.259 0.000 1.093 1 S HN 0.963 nan 8.310 nan 0.000 0.488 2 F N 2.662 122.541 119.950 -0.119 0.000 2.404 2 F HA 0.518 5.045 4.527 -0.000 0.000 0.345 2 F C 0.081 175.805 175.800 -0.127 0.000 1.110 2 F CA -0.027 57.993 58.000 0.033 0.000 1.130 2 F CB 0.988 40.110 39.000 0.204 0.000 1.129 2 F HN 0.365 nan 8.300 nan 0.000 0.500 3 T N 8.125 122.004 114.554 -1.125 0.000 2.770 3 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 3 T C -2.647 171.186 174.700 -1.446 0.000 0.997 3 T CA -1.372 60.059 62.100 -1.115 0.000 0.949 3 T CB 1.084 69.240 68.868 -1.186 0.000 0.941 3 T HN 0.335 nan 8.240 nan 0.000 0.457 4 P HA 0.237 nan 4.420 nan 0.000 0.270 4 P C -0.426 176.689 177.300 -0.309 0.000 1.242 4 P CA -0.001 62.845 63.100 -0.424 0.000 0.768 4 P CB 0.488 32.157 31.700 -0.052 0.000 0.820 5 S N 2.793 118.370 115.700 -0.205 0.000 2.680 5 S HA 0.606 5.076 4.470 -0.000 0.000 0.140 5 S C -0.428 174.203 174.600 0.052 0.000 1.357 5 S CA 0.028 58.191 58.200 -0.061 0.000 1.201 5 S CB -0.671 62.508 63.200 -0.035 0.000 1.547 5 S HN 0.633 nan 8.310 nan 0.000 0.411 6 G N 1.307 110.149 108.800 0.070 0.000 2.321 6 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 6 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 6 G C -0.575 174.377 174.900 0.087 0.000 1.287 6 G CA 0.117 45.275 45.100 0.097 0.000 0.846 6 G HN 0.845 nan 8.290 nan 0.000 0.508 7 T N -1.992 112.612 114.554 0.083 0.000 2.902 7 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 7 T C -0.063 174.679 174.700 0.069 0.000 0.992 7 T CA -0.249 61.890 62.100 0.065 0.000 1.015 7 T CB 1.690 70.587 68.868 0.049 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.410 115.994 114.554 0.050 0.000 2.749 8 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 8 T C 0.527 175.239 174.700 0.020 0.000 0.970 8 T CA -0.563 61.561 62.100 0.040 0.000 0.980 8 T CB 0.840 69.728 68.868 0.034 0.000 0.924 8 T HN 0.947 nan 8.240 nan 0.000 0.456 9 G N 1.344 110.150 108.800 0.010 0.000 2.461 9 G HA2 0.621 4.581 3.960 -0.000 0.000 0.329 9 G HA3 0.621 4.581 3.960 -0.000 0.000 0.329 9 G C -0.832 174.053 174.900 -0.024 0.000 1.170 9 G CA -0.417 44.678 45.100 -0.008 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.070 114.467 114.554 -0.029 0.000 2.971 10 T HA 0.542 4.892 4.350 -0.000 0.000 0.304 10 T C -0.651 174.025 174.700 -0.041 0.000 1.038 10 T CA -0.275 61.805 62.100 -0.034 0.000 1.007 10 T CB 1.397 70.254 68.868 -0.019 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.139 119.663 114.554 -0.050 0.000 2.801 11 T HA 0.429 4.779 4.350 -0.000 0.000 0.306 11 T C -0.386 174.299 174.700 -0.024 0.000 1.020 11 T CA -0.654 61.414 62.100 -0.053 0.000 0.948 11 T CB 0.419 69.236 68.868 -0.086 0.000 0.962 11 T HN 0.329 nan 8.240 nan 0.000 0.465 12 K N 2.701 123.093 120.400 -0.014 0.000 2.235 12 K HA 0.664 4.984 4.320 -0.000 0.000 0.266 12 K C -0.947 175.664 176.600 0.018 0.000 0.980 12 K CA -0.813 55.481 56.287 0.011 0.000 0.849 12 K CB 1.535 34.039 32.500 0.007 0.000 1.098 12 K HN 0.327 nan 8.250 nan 0.000 0.445 13 L N 1.536 122.792 121.223 0.055 0.000 2.409 13 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 13 L C -1.148 175.790 176.870 0.113 0.000 0.980 13 L CA 0.018 54.888 54.840 0.051 0.000 0.826 13 L CB 2.285 44.351 42.059 0.012 0.000 1.268 13 L HN 0.516 nan 8.230 nan 0.000 0.407 14 T N 4.524 119.125 114.554 0.078 0.000 2.744 14 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 14 T C -0.358 174.395 174.700 0.089 0.000 0.957 14 T CA -0.270 61.892 62.100 0.104 0.000 1.002 14 T CB 1.068 69.970 68.868 0.057 0.000 0.919 14 T HN 0.385 nan 8.240 nan 0.000 0.468 15 V N 5.328 125.329 119.914 0.144 0.000 2.383 15 V HA 0.565 4.684 4.120 -0.000 0.000 0.275 15 V C 0.727 176.866 176.094 0.075 0.000 1.036 15 V CA -0.592 61.753 62.300 0.076 0.000 0.889 15 V CB 0.989 32.841 31.823 0.049 0.000 0.985 15 V HN 1.111 nan 8.190 nan 0.000 0.459 16 T N 1.466 116.042 114.554 0.037 0.000 2.887 16 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 16 T C -0.339 174.373 174.700 0.019 0.000 1.087 16 T CA -1.002 61.116 62.100 0.031 0.000 1.009 16 T CB 2.013 70.895 68.868 0.023 0.000 1.203 16 T HN 0.538 nan 8.240 nan 0.000 0.518 17 E N 0.541 120.752 120.200 0.017 0.000 2.605 17 E HA 0.116 4.466 4.350 -0.000 0.000 0.255 17 E C 0.896 177.500 176.600 0.007 0.000 1.369 17 E CA -0.730 55.677 56.400 0.011 0.000 1.017 17 E CB 0.509 30.216 29.700 0.011 0.000 1.086 17 E HN 0.677 nan 8.360 nan 0.000 0.605 18 E N 0.338 120.541 120.200 0.005 0.000 2.153 18 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 18 E C 0.780 177.383 176.600 0.004 0.000 0.988 18 E CA 0.487 56.889 56.400 0.003 0.000 0.811 18 E CB -0.193 29.508 29.700 0.002 0.000 0.746 18 E HN 0.428 nan 8.360 nan 0.000 0.466 19 C N 3.730 123.032 119.300 0.005 0.000 2.262 19 C HA 0.274 4.733 4.460 -0.000 0.000 0.413 19 C C 0.402 175.396 174.990 0.006 0.000 1.019 19 C CA -0.652 58.369 59.018 0.004 0.000 1.320 19 C CB -1.670 26.072 27.740 0.004 0.000 1.657 19 C HN 0.210 nan 8.230 nan 0.000 0.510 20 Q N 3.536 123.339 119.800 0.006 0.000 2.241 20 Q HA 0.611 4.951 4.340 -0.000 0.000 0.254 20 Q C -1.523 174.480 176.000 0.006 0.000 0.917 20 Q CA -0.511 55.296 55.803 0.007 0.000 0.919 20 Q CB 1.657 30.399 28.738 0.007 0.000 1.237 20 Q HN 0.497 nan 8.270 nan 0.000 0.434 21 V N 4.883 124.801 119.914 0.006 0.000 2.325 21 V HA 0.309 4.429 4.120 -0.000 0.000 0.280 21 V C -0.318 175.779 176.094 0.005 0.000 1.016 21 V CA -0.843 61.460 62.300 0.005 0.000 0.818 21 V CB 0.958 32.784 31.823 0.004 0.000 1.019 21 V HN 0.787 nan 8.190 nan 0.000 0.434 22 R N 4.148 124.650 120.500 0.004 0.000 2.242 22 R HA 0.487 4.827 4.340 -0.000 0.000 0.334 22 R C -0.873 175.428 176.300 0.002 0.000 1.071 22 R CA -0.350 55.752 56.100 0.003 0.000 0.922 22 R CB 0.890 31.191 30.300 0.002 0.000 1.023 22 R HN 0.365 nan 8.270 nan 0.000 0.458 23 V N 3.033 122.949 119.914 0.002 0.000 2.398 23 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 23 V C 1.038 177.132 176.094 0.000 0.000 1.026 23 V CA 0.456 62.757 62.300 0.001 0.000 0.868 23 V CB 0.920 32.744 31.823 0.001 0.000 0.982 23 V HN 1.116 nan 8.190 nan 0.000 0.443 24 G N 5.145 113.945 108.800 -0.000 0.000 2.499 24 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 24 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 24 G C -0.323 174.577 174.900 -0.001 0.000 1.251 24 G CA 0.050 45.150 45.100 -0.001 0.000 0.917 24 G HN 0.745 nan 8.290 nan 0.000 0.580 25 D N -0.397 120.002 120.400 -0.002 0.000 2.341 25 D HA 0.325 4.965 4.640 -0.000 0.000 0.233 25 D C 0.944 177.242 176.300 -0.003 0.000 1.270 25 D CA 0.738 54.737 54.000 -0.003 0.000 0.883 25 D CB 0.349 41.147 40.800 -0.003 0.000 1.207 25 D HN 0.809 nan 8.370 nan 0.000 0.471 26 L N 1.227 122.448 121.223 -0.004 0.000 2.268 26 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 26 L C -0.076 176.791 176.870 -0.006 0.000 1.064 26 L CA -0.016 54.822 54.840 -0.005 0.000 0.824 26 L CB 0.246 42.302 42.059 -0.006 0.000 1.202 26 L HN 0.390 nan 8.230 nan 0.000 0.433 27 T N 2.115 116.667 114.554 -0.004 0.000 2.926 27 T HA 0.491 4.840 4.350 -0.000 0.000 0.289 27 T C -0.213 174.484 174.700 -0.005 0.000 1.054 27 T CA -0.733 61.364 62.100 -0.005 0.000 1.015 27 T CB 1.531 70.399 68.868 -0.001 0.000 1.167 27 T HN 0.259 nan 8.240 nan 0.000 0.526 28 V N 2.224 122.133 119.914 -0.007 0.000 2.425 28 V HA 0.498 4.618 4.120 -0.000 0.000 0.276 28 V C 0.743 176.837 176.094 -0.000 0.000 1.017 28 V CA 0.181 62.475 62.300 -0.010 0.000 1.062 28 V CB -0.653 31.159 31.823 -0.019 0.000 0.997 28 V HN 1.104 nan 8.190 nan 0.000 0.476 29 A N 5.997 128.816 122.820 -0.002 0.000 2.359 29 A HA 0.843 5.163 4.320 -0.000 0.000 0.303 29 A C -0.481 177.101 177.584 -0.003 0.000 1.066 29 A CA -0.820 51.219 52.037 0.004 0.000 0.730 29 A CB 1.350 20.354 19.000 0.006 0.000 1.211 29 A HN 0.734 nan 8.150 nan 0.000 0.439 30 K N 0.990 121.387 120.400 -0.004 0.000 2.513 30 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 30 K C -0.170 176.423 176.600 -0.011 0.000 0.939 30 K CA -0.363 55.916 56.287 -0.012 0.000 0.793 30 K CB 2.001 34.485 32.500 -0.025 0.000 1.241 30 K HN 0.842 nan 8.250 nan 0.000 0.431 31 T N 0.278 114.827 114.554 -0.009 0.000 2.913 31 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 31 T C 1.070 175.761 174.700 -0.016 0.000 1.029 31 T CA -0.255 61.841 62.100 -0.007 0.000 1.104 31 T CB 1.006 69.873 68.868 -0.003 0.000 0.964 31 T HN 0.640 nan 8.240 nan 0.000 0.532 32 R N 2.332 122.823 120.500 -0.015 0.000 2.133 32 R HA -0.080 4.260 4.340 -0.000 0.000 0.247 32 R C 2.728 179.017 176.300 -0.019 0.000 1.151 32 R CA 1.782 57.868 56.100 -0.024 0.000 0.971 32 R CB -1.178 29.114 30.300 -0.014 0.000 0.866 32 R HN 0.873 nan 8.270 nan 0.000 0.447 33 G N 1.097 109.891 108.800 -0.011 0.000 2.469 33 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 33 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 33 G C 1.131 176.026 174.900 -0.008 0.000 1.136 33 G CA 0.670 45.765 45.100 -0.008 0.000 0.759 33 G HN 0.434 nan 8.290 nan 0.000 0.562 34 Q N -0.212 119.582 119.800 -0.010 0.000 2.472 34 Q HA 0.226 4.566 4.340 -0.000 0.000 0.208 34 Q C 1.318 177.311 176.000 -0.011 0.000 0.958 34 Q CA -0.037 55.761 55.803 -0.009 0.000 0.932 34 Q CB -0.015 28.718 28.738 -0.009 0.000 1.007 34 Q HN 0.393 nan 8.270 nan 0.000 0.508 35 L N 2.894 124.104 121.223 -0.021 0.000 2.930 35 L HA 0.060 4.400 4.340 -0.000 0.000 0.250 35 L C 0.902 177.767 176.870 -0.009 0.000 1.320 35 L CA -0.258 54.567 54.840 -0.026 0.000 1.163 35 L CB -1.137 40.892 42.059 -0.051 0.000 1.542 35 L HN 0.209 nan 8.230 nan 0.000 0.428 36 T N -4.340 110.214 114.554 0.000 0.000 2.754 36 T HA 0.091 4.441 4.350 -0.000 0.000 0.286 36 T C 0.147 174.856 174.700 0.016 0.000 0.997 36 T CA -0.812 61.291 62.100 0.006 0.000 0.982 36 T CB 1.528 70.399 68.868 0.006 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.009 120.399 120.400 0.014 0.000 2.414 37 D HA 0.388 5.028 4.640 -0.000 0.000 0.242 37 D C 1.220 177.535 176.300 0.025 0.000 1.129 37 D CA 1.271 55.283 54.000 0.020 0.000 0.885 37 D CB 0.139 40.943 40.800 0.007 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.040 124.884 122.820 0.040 0.000 3.661 38 A HA -0.184 4.136 4.320 -0.000 0.000 0.269 38 A C 1.008 178.667 177.584 0.125 0.000 1.056 38 A CA 1.121 53.180 52.037 0.037 0.000 1.159 38 A CB -2.403 16.579 19.000 -0.031 0.000 1.105 38 A HN 1.318 nan 8.150 nan 0.000 0.907 39 A N 0.769 123.649 122.820 0.101 0.000 2.545 39 A HA 0.479 4.798 4.320 -0.000 0.000 0.253 39 A C -1.497 176.175 177.584 0.146 0.000 1.074 39 A CA 0.161 52.257 52.037 0.098 0.000 0.760 39 A CB -0.260 18.765 19.000 0.042 0.000 1.005 39 A HN 0.543 nan 8.150 nan 0.000 0.506 40 P HA 0.243 nan 4.420 nan 0.000 0.287 40 P C 0.130 177.371 177.300 -0.097 0.000 1.281 40 P CA -0.278 62.830 63.100 0.013 0.000 0.781 40 P CB 0.994 32.736 31.700 0.071 0.000 0.903 41 I N 2.543 122.999 120.570 -0.189 0.000 6.622 41 I HA 0.305 4.475 4.170 -0.000 0.000 0.221 41 I C 1.726 177.747 176.117 -0.159 0.000 0.836 41 I CA 0.091 61.306 61.300 -0.142 0.000 1.756 41 I CB -1.399 36.520 38.000 -0.135 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.314 110.017 108.800 -0.161 0.000 2.583 42 G HA2 0.664 4.624 3.960 -0.000 0.000 0.280 42 G HA3 0.664 4.624 3.960 -0.000 0.000 0.280 42 G C -2.747 172.036 174.900 -0.194 0.000 1.376 42 G CA -0.747 44.268 45.100 -0.143 0.000 1.043 42 G HN 0.352 nan 8.290 nan 0.000 0.538 43 P HA 0.450 nan 4.420 nan 0.000 0.349 43 P C -1.545 175.686 177.300 -0.115 0.000 1.533 43 P CA -0.563 62.444 63.100 -0.154 0.000 1.373 43 P CB 3.033 34.663 31.700 -0.117 0.000 2.166 44 V N 1.951 121.794 119.914 -0.117 0.000 2.398 44 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 44 V C 0.359 176.426 176.094 -0.044 0.000 1.026 44 V CA -0.152 62.097 62.300 -0.085 0.000 0.868 44 V CB 1.514 33.270 31.823 -0.111 0.000 0.982 44 V HN 0.563 nan 8.190 nan 0.000 0.443 45 T N 4.063 118.598 114.554 -0.032 0.000 2.771 45 T HA 0.623 4.972 4.350 -0.000 0.000 0.291 45 T C -0.252 174.448 174.700 -0.001 0.000 0.954 45 T CA -0.483 61.601 62.100 -0.026 0.000 1.045 45 T CB 1.326 70.172 68.868 -0.036 0.000 0.917 45 T HN 0.330 nan 8.240 nan 0.000 0.484 46 V N 3.006 122.921 119.914 0.002 0.000 2.680 46 V HA 0.653 4.772 4.120 -0.000 0.000 0.309 46 V C -0.491 175.583 176.094 -0.034 0.000 1.052 46 V CA -0.839 61.500 62.300 0.065 0.000 0.908 46 V CB 1.890 33.886 31.823 0.287 0.000 1.001 46 V HN 0.819 nan 8.190 nan 0.000 0.431 47 Q N 2.821 122.640 119.800 0.032 0.000 2.444 47 Q HA 0.688 5.027 4.340 -0.000 0.000 0.251 47 Q C -0.831 175.214 176.000 0.075 0.000 0.939 47 Q CA -0.101 55.699 55.803 -0.004 0.000 0.740 47 Q CB 1.653 30.377 28.738 -0.022 0.000 1.308 47 Q HN 1.028 nan 8.270 nan 0.000 0.461 48 A N 4.781 127.669 122.820 0.112 0.000 2.290 48 A HA 0.821 5.140 4.320 -0.000 0.000 0.310 48 A C -1.092 176.551 177.584 0.099 0.000 1.202 48 A CA -0.425 51.707 52.037 0.157 0.000 0.837 48 A CB 0.510 19.664 19.000 0.256 0.000 1.139 48 A HN 0.711 nan 8.150 nan 0.000 0.509 49 L N 1.664 122.939 121.223 0.086 0.000 2.386 49 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 49 L C 1.100 178.000 176.870 0.050 0.000 0.993 49 L CA -0.248 54.625 54.840 0.055 0.000 0.819 49 L CB 1.983 44.065 42.059 0.039 0.000 1.294 49 L HN 1.173 nan 8.230 nan 0.000 0.414 50 G N 1.391 110.210 108.800 0.032 0.000 2.198 50 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 50 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 50 G C 0.273 175.174 174.900 0.001 0.000 1.025 50 G CA 0.268 45.375 45.100 0.012 0.000 0.769 50 G HN 0.676 nan 8.290 nan 0.000 0.507 51 C N 0.238 119.552 119.300 0.025 0.000 2.395 51 C HA 0.266 4.726 4.460 -0.000 0.000 0.315 51 C C 1.929 176.924 174.990 0.009 0.000 1.399 51 C CA -0.088 58.938 59.018 0.014 0.000 1.788 51 C CB -1.589 26.203 27.740 0.086 0.000 2.564 51 C HN 0.631 nan 8.230 nan 0.000 0.552 52 N N 1.744 120.442 118.700 -0.003 0.000 2.381 52 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 52 N C 1.289 176.788 175.510 -0.018 0.000 1.025 52 N CA 1.140 54.190 53.050 -0.000 0.000 0.888 52 N CB 0.037 38.523 38.487 -0.001 0.000 0.965 52 N HN 0.581 nan 8.380 nan 0.000 0.438 53 A N -0.157 122.635 122.820 -0.048 0.000 2.594 53 A HA 0.318 4.638 4.320 -0.000 0.000 0.287 53 A C 0.189 177.721 177.584 -0.087 0.000 1.227 53 A CA -0.341 51.660 52.037 -0.061 0.000 0.952 53 A CB 0.382 19.340 19.000 -0.070 0.000 1.161 53 A HN -0.030 nan 8.150 nan 0.000 0.524 54 R N -0.360 120.093 120.500 -0.079 0.000 2.808 54 R HA 0.429 4.769 4.340 -0.000 0.000 0.272 54 R C -1.172 175.141 176.300 0.022 0.000 0.995 54 R CA -0.573 55.477 56.100 -0.084 0.000 0.917 54 R CB 1.204 31.353 30.300 -0.252 0.000 1.217 54 R HN 0.366 nan 8.270 nan 0.000 0.471 55 Q N 1.198 121.058 119.800 0.100 0.000 2.360 55 Q HA 0.263 4.603 4.340 -0.000 0.000 0.254 55 Q C -0.278 175.842 176.000 0.200 0.000 0.975 55 Q CA -0.480 55.401 55.803 0.129 0.000 0.912 55 Q CB 1.708 30.578 28.738 0.219 0.000 1.212 55 Q HN 0.255 nan 8.270 nan 0.000 0.452 56 V N 2.173 122.161 119.914 0.123 0.000 2.694 56 V HA 0.253 4.373 4.120 -0.000 0.000 0.306 56 V C 0.265 176.532 176.094 0.288 0.000 1.054 56 V CA 0.359 62.800 62.300 0.234 0.000 1.161 56 V CB 0.383 32.371 31.823 0.275 0.000 0.916 56 V HN 0.840 nan 8.190 nan 0.000 0.490 57 A N 5.518 128.628 122.820 0.482 0.000 2.587 57 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 57 A C -1.670 176.267 177.584 0.589 0.000 1.087 57 A CA -0.611 51.784 52.037 0.597 0.000 0.692 57 A CB 1.565 20.973 19.000 0.680 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.038 122.521 121.223 0.434 0.000 2.362 58 L HA 0.652 4.991 4.340 -0.000 0.000 0.275 58 L C -0.157 176.644 176.870 -0.115 0.000 0.998 58 L CA -0.396 54.557 54.840 0.187 0.000 0.820 58 L CB 1.656 43.802 42.059 0.146 0.000 1.270 58 L HN 0.817 nan 8.230 nan 0.000 0.415 59 K N 2.367 122.540 120.400 -0.378 0.000 2.358 59 K HA 0.850 5.170 4.320 -0.000 0.000 0.260 59 K C -0.728 175.734 176.600 -0.230 0.000 0.956 59 K CA -0.325 55.642 56.287 -0.532 0.000 0.834 59 K CB 1.595 33.368 32.500 -1.212 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.636 126.393 122.820 -0.105 0.000 2.316 60 A HA 0.314 4.634 4.320 -0.000 0.000 0.284 60 A C -0.653 176.918 177.584 -0.021 0.000 1.115 60 A CA -0.580 51.441 52.037 -0.026 0.000 0.812 60 A CB 0.301 19.388 19.000 0.144 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.796 121.186 120.400 -0.016 0.000 2.419 61 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 61 D C 1.591 177.903 176.300 0.019 0.000 1.165 61 D CA 1.209 55.209 54.000 -0.000 0.000 0.882 61 D CB 0.606 41.407 40.800 0.002 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.926 113.650 114.554 0.038 0.000 2.849 62 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 62 T C 0.745 175.496 174.700 0.085 0.000 1.066 62 T CA 1.103 63.245 62.100 0.070 0.000 1.130 62 T CB -0.146 68.764 68.868 0.070 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.506 120.943 120.400 0.063 0.000 2.370 63 D HA 0.087 4.727 4.640 -0.000 0.000 0.230 63 D C 0.778 177.086 176.300 0.014 0.000 1.143 63 D CA -0.184 53.879 54.000 0.104 0.000 0.834 63 D CB -0.238 40.622 40.800 0.100 0.000 0.944 63 D HN 0.250 nan 8.370 nan 0.000 0.504 64 N N -0.329 118.254 118.700 -0.195 0.000 2.143 64 N HA 0.134 4.874 4.740 -0.000 0.000 0.222 64 N C -0.945 174.045 175.510 -0.867 0.000 1.264 64 N CA -0.202 52.532 53.050 -0.528 0.000 0.897 64 N CB 1.447 39.836 38.487 -0.164 0.000 1.092 64 N HN 0.205 nan 8.380 nan 0.000 0.516 65 F N 1.237 120.749 119.950 -0.730 0.000 2.608 65 F HA 0.432 4.959 4.527 -0.000 0.000 0.309 65 F C -1.580 174.166 175.800 -0.091 0.000 1.103 65 F CA -0.687 57.014 58.000 -0.499 0.000 0.954 65 F CB 1.920 40.689 39.000 -0.385 0.000 1.267 65 F HN -0.186 nan 8.300 nan 0.000 0.444 66 E N 4.618 124.389 120.200 -0.715 0.000 2.349 66 E HA 0.319 4.668 4.350 -0.000 0.000 0.290 66 E C -1.347 174.933 176.600 -0.534 0.000 0.901 66 E CA -0.497 55.700 56.400 -0.339 0.000 0.800 66 E CB 1.366 31.167 29.700 0.169 0.000 1.303 66 E HN 0.602 nan 8.360 nan 0.000 0.397 67 Q N 2.643 122.191 119.800 -0.420 0.000 2.464 67 Q HA -0.155 4.185 4.340 -0.000 0.000 0.304 67 Q C 0.408 176.210 176.000 -0.329 0.000 1.401 67 Q CA 1.720 57.380 55.803 -0.237 0.000 0.806 67 Q CB -1.850 26.809 28.738 -0.131 0.000 1.134 67 Q HN 1.316 nan 8.270 nan 0.000 0.411 68 G N -0.206 108.335 108.800 -0.432 0.000 2.305 68 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.287 68 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.287 68 G C -0.156 174.557 174.900 -0.311 0.000 1.036 68 G CA 0.688 45.737 45.100 -0.084 0.000 0.887 68 G HN 0.209 nan 8.290 nan 0.000 0.505 69 K N -0.782 119.102 120.400 -0.860 0.000 2.535 69 K HA 0.488 4.808 4.320 -0.000 0.000 0.250 69 K C -0.659 175.759 176.600 -0.304 0.000 0.948 69 K CA -0.669 55.426 56.287 -0.319 0.000 0.796 69 K CB 1.485 33.953 32.500 -0.053 0.000 1.216 69 K HN 0.076 nan 8.250 nan 0.000 0.432 70 F N 3.357 123.416 119.950 0.182 0.000 2.397 70 F HA 0.537 5.064 4.527 -0.000 0.000 0.331 70 F C 0.277 176.149 175.800 0.121 0.000 1.090 70 F CA -0.551 57.491 58.000 0.071 0.000 1.065 70 F CB 0.858 39.893 39.000 0.058 0.000 1.184 70 F HN 0.409 nan 8.300 nan 0.000 0.499 71 F N 0.418 120.487 119.950 0.198 0.000 2.703 71 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 71 F C -2.229 173.562 175.800 -0.014 0.000 1.126 71 F CA -1.629 56.349 58.000 -0.037 0.000 0.959 71 F CB 0.308 39.043 39.000 -0.443 0.000 1.297 71 F HN 0.123 nan 8.300 nan 0.000 0.441 72 L N 3.139 124.489 121.223 0.212 0.000 2.371 72 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 72 L C -0.296 176.787 176.870 0.356 0.000 1.124 72 L CA -0.302 54.658 54.840 0.201 0.000 0.816 72 L CB 1.047 43.204 42.059 0.163 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.339 122.067 120.570 0.264 0.000 2.412 73 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 73 I C 0.357 176.468 176.117 -0.009 0.000 0.987 73 I CA 0.318 61.739 61.300 0.202 0.000 1.180 73 I CB 1.780 39.880 38.000 0.168 0.000 1.340 73 I HN 0.576 nan 8.210 nan 0.000 0.455 74 S N 3.557 119.124 115.700 -0.221 0.000 2.593 74 S HA 0.091 4.561 4.470 -0.000 0.000 0.269 74 S C 0.839 175.269 174.600 -0.284 0.000 1.334 74 S CA -0.272 57.564 58.200 -0.607 0.000 1.015 74 S CB 0.477 63.287 63.200 -0.651 0.000 0.912 74 S HN 0.671 nan 8.310 nan 0.000 0.541 75 D N 1.676 121.911 120.400 -0.274 0.000 2.265 75 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 75 D C 1.405 177.643 176.300 -0.105 0.000 0.977 75 D CA 1.222 55.135 54.000 -0.144 0.000 0.871 75 D CB -0.380 40.348 40.800 -0.121 0.000 0.925 75 D HN 0.819 nan 8.370 nan 0.000 0.485 76 N N -0.341 118.285 118.700 -0.123 0.000 2.370 76 N HA -0.061 4.678 4.740 -0.000 0.000 0.198 76 N C -0.324 175.152 175.510 -0.057 0.000 1.156 76 N CA -0.098 52.906 53.050 -0.078 0.000 0.839 76 N CB -0.208 38.233 38.487 -0.077 0.000 0.989 76 N HN -0.152 nan 8.380 nan 0.000 0.468 77 N N -0.116 118.551 118.700 -0.056 0.000 2.696 77 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 77 N C 0.495 175.995 175.510 -0.017 0.000 1.090 77 N CA 1.114 54.153 53.050 -0.019 0.000 0.716 77 N CB -0.747 37.739 38.487 -0.002 0.000 1.020 77 N HN 0.618 nan 8.380 nan 0.000 0.548 78 R N -0.285 120.191 120.500 -0.040 0.000 2.580 78 R HA 0.157 4.497 4.340 -0.000 0.000 0.169 78 R C -0.828 175.447 176.300 -0.042 0.000 1.399 78 R CA -0.035 56.043 56.100 -0.036 0.000 1.206 78 R CB 0.427 30.707 30.300 -0.033 0.000 1.215 78 R HN 0.054 nan 8.270 nan 0.000 0.486 79 D N 2.768 123.151 120.400 -0.028 0.000 2.424 79 D HA 0.103 4.743 4.640 -0.000 0.000 0.244 79 D C -0.724 175.640 176.300 0.108 0.000 1.134 79 D CA 0.622 54.651 54.000 0.047 0.000 0.881 79 D CB 1.147 42.029 40.800 0.137 0.000 1.191 79 D HN 0.290 nan 8.370 nan 0.000 0.445 80 K N 0.560 120.967 120.400 0.012 0.000 2.422 80 K HA 0.598 4.918 4.320 -0.000 0.000 0.251 80 K C -1.119 175.358 176.600 -0.205 0.000 0.933 80 K CA -1.107 55.110 56.287 -0.116 0.000 0.798 80 K CB 2.012 34.093 32.500 -0.700 0.000 1.238 80 K HN 0.138 nan 8.250 nan 0.000 0.428 81 L N 3.007 124.150 121.223 -0.134 0.000 2.295 81 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 81 L C -1.500 175.328 176.870 -0.070 0.000 1.018 81 L CA -0.398 54.344 54.840 -0.164 0.000 0.841 81 L CB 0.244 42.141 42.059 -0.270 0.000 1.218 81 L HN 0.532 nan 8.230 nan 0.000 0.424 82 Y N 4.718 125.070 120.300 0.087 0.000 2.465 82 Y HA 0.419 4.969 4.550 -0.000 0.000 0.331 82 Y C 0.637 176.604 175.900 0.112 0.000 1.102 82 Y CA 0.173 58.364 58.100 0.152 0.000 1.358 82 Y CB 0.690 39.200 38.460 0.083 0.000 1.213 82 Y HN 0.506 nan 8.280 nan 0.000 0.525 83 V N 0.552 120.627 119.914 0.270 0.000 3.074 83 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 83 V C -0.844 175.362 176.094 0.187 0.000 1.117 83 V CA -1.216 61.185 62.300 0.169 0.000 1.014 83 V CB 2.413 34.277 31.823 0.069 0.000 1.057 83 V HN 0.656 nan 8.190 nan 0.000 0.438 84 N N 1.374 120.159 118.700 0.143 0.000 2.372 84 N HA 0.608 5.348 4.740 -0.000 0.000 0.291 84 N C -1.179 174.346 175.510 0.025 0.000 1.024 84 N CA -0.271 52.859 53.050 0.133 0.000 0.873 84 N CB 2.273 40.845 38.487 0.141 0.000 1.206 84 N HN 0.742 nan 8.380 nan 0.000 0.486 85 I N 3.211 123.701 120.570 -0.133 0.000 2.321 85 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 85 I C 0.032 175.899 176.117 -0.418 0.000 0.998 85 I CA -0.535 60.471 61.300 -0.489 0.000 1.227 85 I CB 0.612 37.933 38.000 -1.132 0.000 1.368 85 I HN 0.309 nan 8.210 nan 0.000 0.466 86 R N 6.736 127.083 120.500 -0.256 0.000 2.515 86 R HA 0.481 4.821 4.340 -0.000 0.000 0.278 86 R C -3.226 173.010 176.300 -0.106 0.000 1.107 86 R CA -1.794 54.244 56.100 -0.103 0.000 0.945 86 R CB 1.604 31.930 30.300 0.044 0.000 1.219 86 R HN 0.151 nan 8.270 nan 0.000 0.434 87 P HA 0.067 nan 4.420 nan 0.000 0.271 87 P C 0.711 178.062 177.300 0.086 0.000 1.216 87 P CA -0.419 62.632 63.100 -0.083 0.000 0.776 87 P CB 0.691 32.242 31.700 -0.249 0.000 0.881 88 M N 1.663 121.357 119.600 0.156 0.000 2.159 88 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 88 M C 1.143 177.541 176.300 0.163 0.000 1.063 88 M CA 1.648 57.037 55.300 0.148 0.000 1.110 88 M CB -1.481 31.197 32.600 0.131 0.000 1.374 88 M HN 0.440 nan 8.290 nan 0.000 0.411 89 D N 0.171 120.720 120.400 0.248 0.000 2.652 89 D HA -0.046 4.594 4.640 -0.000 0.000 0.247 89 D C -0.232 176.197 176.300 0.214 0.000 1.232 89 D CA -0.023 54.128 54.000 0.252 0.000 0.863 89 D CB -1.651 39.366 40.800 0.362 0.000 1.023 89 D HN 0.439 nan 8.370 nan 0.000 0.474 90 N N 0.121 118.912 118.700 0.151 0.000 2.578 90 N HA -0.236 4.504 4.740 -0.000 0.000 0.245 90 N C -0.379 175.211 175.510 0.134 0.000 1.165 90 N CA 0.604 53.723 53.050 0.115 0.000 0.747 90 N CB -0.502 38.034 38.487 0.080 0.000 1.077 90 N HN 0.393 nan 8.380 nan 0.000 0.556 91 S N -0.200 115.614 115.700 0.190 0.000 2.572 91 S HA 0.305 4.775 4.470 -0.000 0.000 0.267 91 S C 0.583 175.308 174.600 0.209 0.000 1.361 91 S CA -0.327 57.972 58.200 0.164 0.000 1.009 91 S CB 1.166 64.451 63.200 0.141 0.000 0.888 91 S HN 0.349 nan 8.310 nan 0.000 0.553 92 A N 1.316 124.146 122.820 0.017 0.000 2.276 92 A HA 0.575 4.895 4.320 -0.000 0.000 0.300 92 A C -0.842 176.612 177.584 -0.216 0.000 1.235 92 A CA -0.631 51.388 52.037 -0.030 0.000 0.867 92 A CB -0.234 18.707 19.000 -0.099 0.000 1.137 92 A HN 0.710 nan 8.150 nan 0.000 0.527 93 W N 0.276 121.334 121.300 -0.402 0.000 2.929 93 W HA 0.680 5.340 4.660 -0.000 0.000 0.345 93 W C 0.023 176.082 176.519 -0.768 0.000 1.151 93 W CA -0.204 56.711 57.345 -0.716 0.000 1.111 93 W CB 1.847 30.659 29.460 -1.079 0.000 1.449 93 W HN 0.528 nan 8.180 nan 0.000 0.572 94 T N 0.917 114.947 114.554 -0.874 0.000 2.893 94 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 94 T C -0.895 173.376 174.700 -0.716 0.000 1.028 94 T CA -0.587 61.033 62.100 -0.800 0.000 0.995 94 T CB 1.415 69.662 68.868 -1.035 0.000 1.051 94 T HN 0.201 nan 8.240 nan 0.000 0.470 95 T N 2.825 117.217 114.554 -0.270 0.000 2.756 95 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 95 T C -0.880 173.797 174.700 -0.039 0.000 0.985 95 T CA -0.646 61.450 62.100 -0.005 0.000 0.955 95 T CB 0.746 69.765 68.868 0.253 0.000 0.930 95 T HN 0.433 nan 8.240 nan 0.000 0.451 96 D N 3.392 123.742 120.400 -0.083 0.000 2.375 96 D HA 0.208 4.848 4.640 -0.000 0.000 0.259 96 D C -0.329 175.867 176.300 -0.174 0.000 1.235 96 D CA -0.556 53.401 54.000 -0.071 0.000 0.924 96 D CB 0.110 40.855 40.800 -0.091 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.325 120.898 118.700 -0.211 0.000 2.614 97 N HA -0.200 4.539 4.740 -0.000 0.000 0.276 97 N C 1.082 175.943 175.510 -1.081 0.000 1.119 97 N CA 1.454 54.243 53.050 -0.435 0.000 0.742 97 N CB -0.632 37.853 38.487 -0.003 0.000 0.900 97 N HN 0.754 nan 8.380 nan 0.000 0.549 98 G N -1.694 105.479 108.800 -2.710 0.000 2.212 98 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.266 98 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.266 98 G C 0.150 174.842 174.900 -0.348 0.000 0.978 98 G CA 0.430 44.691 45.100 -1.397 0.000 0.632 98 G HN 0.643 nan 8.290 nan 0.000 0.537 99 V N 0.728 120.472 119.914 -0.283 0.000 2.394 99 V HA 0.650 4.770 4.120 -0.000 0.000 0.282 99 V C -0.398 175.802 176.094 0.176 0.000 1.031 99 V CA -0.647 61.620 62.300 -0.054 0.000 0.881 99 V CB 1.542 33.331 31.823 -0.056 0.000 0.982 99 V HN 0.289 nan 8.190 nan 0.000 0.451 100 F N 7.977 127.981 119.950 0.090 0.000 2.311 100 F HA 0.631 5.157 4.527 -0.000 0.000 0.371 100 F C -0.379 175.629 175.800 0.346 0.000 1.083 100 F CA -0.898 57.182 58.000 0.134 0.000 1.113 100 F CB 0.517 39.495 39.000 -0.036 0.000 1.349 100 F HN 0.574 nan 8.300 nan 0.000 0.470 101 Y N 2.429 122.657 120.300 -0.120 0.000 2.549 101 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 101 Y C -0.643 174.923 175.900 -0.556 0.000 1.053 101 Y CA -1.884 56.133 58.100 -0.140 0.000 1.105 101 Y CB 0.760 39.091 38.460 -0.216 0.000 1.258 101 Y HN 0.266 nan 8.280 nan 0.000 0.478 102 K N 1.705 121.522 120.400 -0.972 0.000 2.298 102 K HA 0.152 4.472 4.320 -0.000 0.000 0.280 102 K C 0.049 176.247 176.600 -0.669 0.000 1.032 102 K CA -0.017 55.363 56.287 -1.512 0.000 0.958 102 K CB 0.441 32.025 32.500 -1.527 0.000 0.978 102 K HN 0.990 nan 8.250 nan 0.000 0.472 103 N N 1.585 119.905 118.700 -0.634 0.000 2.550 103 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 103 N C -0.688 174.714 175.510 -0.180 0.000 1.110 103 N CA 0.482 53.345 53.050 -0.311 0.000 0.912 103 N CB 0.251 38.571 38.487 -0.278 0.000 0.968 103 N HN 0.406 nan 8.380 nan 0.000 0.448 104 D N 0.097 120.354 120.400 -0.239 0.000 2.671 104 D HA 0.175 4.815 4.640 -0.000 0.000 0.232 104 D C -0.210 176.027 176.300 -0.105 0.000 1.114 104 D CA -0.572 53.348 54.000 -0.133 0.000 0.858 104 D CB 2.588 43.314 40.800 -0.122 0.000 1.544 104 D HN -0.176 nan 8.370 nan 0.000 0.471 105 V N -1.309 118.581 119.914 -0.040 0.000 3.083 105 V HA 0.944 5.064 4.120 -0.000 0.000 0.306 105 V C 0.477 176.573 176.094 0.003 0.000 1.077 105 V CA 0.062 62.354 62.300 -0.014 0.000 1.073 105 V CB 0.847 32.665 31.823 -0.008 0.000 1.081 105 V HN 0.840 nan 8.190 nan 0.000 0.474 106 G N 1.961 110.778 108.800 0.029 0.000 2.348 106 G HA2 0.168 4.128 3.960 -0.000 0.000 0.606 106 G HA3 0.168 4.128 3.960 -0.000 0.000 0.606 106 G C -0.519 174.448 174.900 0.112 0.000 1.466 106 G CA -0.417 44.718 45.100 0.059 0.000 0.950 106 G HN 1.732 nan 8.290 nan 0.000 0.657 107 S N 0.404 116.168 115.700 0.107 0.000 3.900 107 S HA 0.320 4.790 4.470 -0.000 0.000 0.248 107 S C 0.166 174.875 174.600 0.181 0.000 1.310 107 S CA -0.213 58.066 58.200 0.130 0.000 0.915 107 S CB -0.184 63.061 63.200 0.075 0.000 1.588 107 S HN 0.805 nan 8.310 nan 0.000 0.472 108 W N 2.636 123.981 121.300 0.075 0.000 2.112 108 W HA 0.505 5.164 4.660 -0.000 0.000 0.349 108 W C 0.393 176.995 176.519 0.138 0.000 1.289 108 W CA 0.527 57.939 57.345 0.112 0.000 1.256 108 W CB 0.464 30.015 29.460 0.152 0.000 1.148 108 W HN 0.577 nan 8.180 nan 0.000 0.590 109 G N 1.888 110.072 108.800 -1.027 0.000 2.734 109 G HA2 0.589 4.549 3.960 -0.000 0.000 0.293 109 G HA3 0.589 4.549 3.960 -0.000 0.000 0.293 109 G C -0.947 173.088 174.900 -1.441 0.000 1.422 109 G CA 0.005 44.524 45.100 -0.968 0.000 1.177 109 G HN 1.221 nan 8.290 nan 0.000 0.565 110 G N -0.420 107.605 108.800 -1.292 0.000 2.364 110 G HA2 0.608 4.568 3.960 -0.000 0.000 0.286 110 G HA3 0.608 4.568 3.960 -0.000 0.000 0.286 110 G C -1.148 173.611 174.900 -0.235 0.000 1.241 110 G CA -0.216 44.476 45.100 -0.681 0.000 0.887 110 G HN 0.818 nan 8.290 nan 0.000 0.484 111 T N 1.282 115.858 114.554 0.036 0.000 2.823 111 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 111 T C -0.288 174.497 174.700 0.142 0.000 0.998 111 T CA -0.285 61.857 62.100 0.071 0.000 0.994 111 T CB 1.158 70.040 68.868 0.024 0.000 0.960 111 T HN 0.355 nan 8.240 nan 0.000 0.448 112 I N 3.326 123.916 120.570 0.033 0.000 2.328 112 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 112 I C 1.063 177.080 176.117 -0.166 0.000 1.012 112 I CA -0.423 60.817 61.300 -0.100 0.000 1.195 112 I CB 0.771 38.639 38.000 -0.220 0.000 1.350 112 I HN 0.700 nan 8.210 nan 0.000 0.464 113 G N 7.402 116.121 108.800 -0.136 0.000 2.403 113 G HA2 0.478 4.438 3.960 -0.000 0.000 0.259 113 G HA3 0.478 4.438 3.960 -0.000 0.000 0.259 113 G C -0.264 174.361 174.900 -0.459 0.000 1.244 113 G CA -0.325 44.606 45.100 -0.283 0.000 0.849 113 G HN 0.391 nan 8.290 nan 0.000 0.532 114 I N 2.177 122.346 120.570 -0.669 0.000 2.355 114 I HA 0.362 4.531 4.170 -0.000 0.000 0.288 114 I C -0.854 174.877 176.117 -0.642 0.000 0.999 114 I CA -1.216 59.789 61.300 -0.492 0.000 1.163 114 I CB 0.709 38.519 38.000 -0.316 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.227 124.487 120.300 -0.066 0.000 2.524 115 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 115 Y C 0.332 176.224 175.900 -0.014 0.000 1.012 115 Y CA -1.258 56.820 58.100 -0.036 0.000 1.068 115 Y CB 1.527 39.969 38.460 -0.030 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.875 121.875 119.914 0.144 0.000 2.529 116 V HA -0.039 4.081 4.120 -0.000 0.000 0.292 116 V C -0.164 175.995 176.094 0.107 0.000 1.028 116 V CA 0.081 62.436 62.300 0.093 0.000 1.074 116 V CB 0.516 32.369 31.823 0.051 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.567 125.039 120.400 0.120 0.000 2.468 117 D HA 0.483 5.123 4.640 -0.000 0.000 0.218 117 D C 0.418 176.761 176.300 0.071 0.000 1.155 117 D CA 1.134 55.197 54.000 0.105 0.000 0.924 117 D CB 0.133 41.020 40.800 0.144 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.371 112.195 108.800 0.040 0.000 2.862 118 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 118 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 118 G C -0.213 174.700 174.900 0.022 0.000 1.134 118 G CA -0.374 44.736 45.100 0.018 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.585 120.391 119.800 0.010 0.000 2.247 119 Q HA 0.415 4.754 4.340 -0.000 0.000 0.288 119 Q C 0.396 176.400 176.000 0.007 0.000 1.079 119 Q CA 1.058 56.865 55.803 0.007 0.000 0.932 119 Q CB 0.414 29.153 28.738 0.001 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.870 122.673 119.800 0.005 0.000 2.506 120 Q HA 0.121 4.460 4.340 -0.000 0.000 0.380 120 Q C -0.049 175.941 176.000 -0.017 0.000 0.867 120 Q CA 0.222 56.026 55.803 0.002 0.000 1.093 120 Q CB 0.774 29.520 28.738 0.013 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -3.050 111.497 114.554 -0.012 0.000 3.163 121 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 121 T C 0.908 175.601 174.700 -0.012 0.000 1.156 121 T CA 0.587 62.678 62.100 -0.015 0.000 1.072 121 T CB -0.050 68.812 68.868 -0.009 0.000 0.937 121 T HN 0.242 nan 8.240 nan 0.000 0.528 122 N N 0.952 119.647 118.700 -0.009 0.000 2.236 122 N HA 0.048 4.787 4.740 -0.000 0.000 0.196 122 N C -0.225 175.286 175.510 0.001 0.000 1.114 122 N CA 0.058 53.108 53.050 -0.001 0.000 0.859 122 N CB 0.414 38.902 38.487 0.003 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.466 119.010 114.554 -0.017 0.000 2.831 123 T HA 0.046 4.396 4.350 -0.000 0.000 0.291 123 T C -2.257 172.459 174.700 0.026 0.000 0.981 123 T CA -0.565 61.521 62.100 -0.023 0.000 1.174 123 T CB 0.771 69.557 68.868 -0.136 0.000 0.929 123 T HN 0.172 nan 8.240 nan 0.000 0.532 124 P HA 0.170 nan 4.420 nan 0.000 0.266 124 P C -2.625 174.780 177.300 0.175 0.000 1.195 124 P CA -1.458 61.707 63.100 0.108 0.000 0.768 124 P CB -0.254 31.509 31.700 0.106 0.000 0.838 125 P HA 0.320 nan 4.420 nan 0.000 0.269 125 P C 0.460 177.857 177.300 0.162 0.000 1.215 125 P CA 0.720 63.901 63.100 0.135 0.000 0.780 125 P CB 0.241 31.983 31.700 0.069 0.000 0.898 126 G N 1.025 109.935 108.800 0.183 0.000 2.352 126 G HA2 0.048 4.008 3.960 -0.000 0.000 0.283 126 G HA3 0.048 4.008 3.960 -0.000 0.000 0.283 126 G C -1.797 173.141 174.900 0.063 0.000 1.308 126 G CA -0.715 44.412 45.100 0.045 0.000 0.892 126 G HN 0.438 nan 8.290 nan 0.000 0.504 127 N N 0.551 119.178 118.700 -0.122 0.000 2.476 127 N HA 0.484 5.224 4.740 -0.000 0.000 0.257 127 N C -1.362 174.039 175.510 -0.182 0.000 0.970 127 N CA -0.071 52.950 53.050 -0.048 0.000 0.938 127 N CB 1.406 39.866 38.487 -0.045 0.000 1.144 127 N HN 0.410 nan 8.380 nan 0.000 0.500 128 Y N 0.424 120.720 120.300 -0.007 0.000 2.387 128 Y HA 0.439 4.989 4.550 -0.000 0.000 0.330 128 Y C 0.888 176.784 175.900 -0.008 0.000 1.133 128 Y CA -0.434 57.664 58.100 -0.003 0.000 1.152 128 Y CB 1.781 40.239 38.460 -0.003 0.000 1.215 128 Y HN 0.221 nan 8.280 nan 0.000 0.466 129 T N 3.170 117.799 114.554 0.125 0.000 2.883 129 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 129 T C -1.906 172.818 174.700 0.041 0.000 1.158 129 T CA -0.713 61.421 62.100 0.057 0.000 1.007 129 T CB 1.946 70.826 68.868 0.019 0.000 1.186 129 T HN 0.369 nan 8.240 nan 0.000 0.499 130 L N 1.944 123.165 121.223 -0.003 0.000 2.504 130 L HA 0.572 4.911 4.340 -0.000 0.000 0.265 130 L C -0.797 176.038 176.870 -0.059 0.000 0.975 130 L CA -0.052 54.764 54.840 -0.040 0.000 0.864 130 L CB 1.397 43.414 42.059 -0.069 0.000 1.212 130 L HN 0.713 nan 8.230 nan 0.000 0.416 131 T N 6.070 120.594 114.554 -0.050 0.000 2.799 131 T HA 0.704 5.054 4.350 -0.000 0.000 0.286 131 T C -0.332 174.328 174.700 -0.067 0.000 0.973 131 T CA -0.164 61.908 62.100 -0.046 0.000 1.035 131 T CB 0.840 69.695 68.868 -0.022 0.000 0.932 131 T HN 0.465 nan 8.240 nan 0.000 0.469 132 L N 2.913 124.097 121.223 -0.066 0.000 2.410 132 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 132 L C -0.074 176.786 176.870 -0.016 0.000 0.983 132 L CA -0.863 53.930 54.840 -0.077 0.000 0.822 132 L CB 2.358 44.343 42.059 -0.124 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.732 115.287 114.554 0.002 0.000 2.823 133 T HA 0.516 4.866 4.350 -0.000 0.000 0.279 133 T C 0.357 175.188 174.700 0.218 0.000 0.998 133 T CA -0.612 61.547 62.100 0.099 0.000 0.994 133 T CB 1.822 70.767 68.868 0.129 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.525 109.468 108.800 0.238 0.000 2.569 134 G HA2 0.603 4.563 3.960 -0.000 0.000 0.249 134 G HA3 0.603 4.563 3.960 -0.000 0.000 0.249 134 G C 0.155 175.281 174.900 0.377 0.000 1.216 134 G CA 0.031 45.312 45.100 0.301 0.000 0.845 134 G HN 1.081 nan 8.290 nan 0.000 0.568 135 G N -0.713 108.296 108.800 0.349 0.000 2.324 135 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 135 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 135 G C -1.350 173.615 174.900 0.109 0.000 1.297 135 G CA -0.373 44.710 45.100 -0.029 0.000 0.853 135 G HN 1.310 nan 8.290 nan 0.000 0.535 136 Y N -1.934 118.301 120.300 -0.109 0.000 2.562 136 Y HA 0.840 5.390 4.550 -0.000 0.000 0.343 136 Y C -0.468 175.477 175.900 0.074 0.000 1.025 136 Y CA -2.109 56.021 58.100 0.049 0.000 1.082 136 Y CB 1.941 40.404 38.460 0.005 0.000 1.264 136 Y HN 0.718 nan 8.280 nan 0.000 0.478 137 W N 3.151 124.534 121.300 0.139 0.000 2.376 137 W HA 0.768 5.428 4.660 -0.000 0.000 0.312 137 W C -1.612 174.881 176.519 -0.043 0.000 1.060 137 W CA -0.743 56.564 57.345 -0.063 0.000 1.221 137 W CB 1.506 30.738 29.460 -0.381 0.000 1.281 137 W HN 0.992 nan 8.180 nan 0.000 0.456 138 A N 0.000 122.492 122.820 -0.547 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.778 52.037 -0.432 0.000 0.836 138 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486