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_C 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 0.000 174.267 174.900 -1.054 0.000 0.946 0 G CA 0.000 44.654 45.100 -0.743 0.000 0.502 1 S N -0.396 114.663 115.700 -1.069 0.000 2.568 1 S HA 0.765 5.235 4.470 0.000 0.000 0.293 1 S C -1.176 173.124 174.600 -0.500 0.000 1.089 1 S CA -0.625 57.206 58.200 -0.615 0.000 0.945 1 S CB 1.243 64.274 63.200 -0.281 0.000 1.077 1 S HN 0.943 nan 8.310 nan 0.000 0.485 2 F N 2.819 122.654 119.950 -0.192 0.000 2.410 2 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 2 F C 0.108 175.820 175.800 -0.147 0.000 1.106 2 F CA -0.003 57.987 58.000 -0.016 0.000 1.163 2 F CB 0.960 40.073 39.000 0.188 0.000 1.129 2 F HN 0.365 nan 8.300 nan 0.000 0.516 3 T N 8.139 122.010 114.554 -1.139 0.000 2.770 3 T HA 0.307 4.657 4.350 0.000 0.000 0.297 3 T C -2.644 171.184 174.700 -1.452 0.000 0.997 3 T CA -1.370 60.055 62.100 -1.125 0.000 0.949 3 T CB 1.079 69.230 68.868 -1.194 0.000 0.941 3 T HN 0.335 nan 8.240 nan 0.000 0.457 4 P HA 0.236 nan 4.420 nan 0.000 0.270 4 P C -0.425 176.688 177.300 -0.312 0.000 1.242 4 P CA -0.000 62.843 63.100 -0.428 0.000 0.768 4 P CB 0.487 32.155 31.700 -0.054 0.000 0.820 5 S N 2.795 118.370 115.700 -0.209 0.000 2.680 5 S HA 0.606 5.076 4.470 0.000 0.000 0.140 5 S C -0.428 174.202 174.600 0.049 0.000 1.357 5 S CA 0.028 58.189 58.200 -0.065 0.000 1.201 5 S CB -0.670 62.506 63.200 -0.040 0.000 1.547 5 S HN 0.633 nan 8.310 nan 0.000 0.411 6 G N 1.308 110.149 108.800 0.069 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 -0.575 174.378 174.900 0.088 0.000 1.287 6 G CA 0.117 45.274 45.100 0.096 0.000 0.846 6 G HN 0.846 nan 8.290 nan 0.000 0.508 7 T N -1.992 112.613 114.554 0.086 0.000 2.902 7 T HA 0.663 5.013 4.350 0.000 0.000 0.280 7 T C -0.063 174.681 174.700 0.074 0.000 0.992 7 T CA -0.248 61.893 62.100 0.068 0.000 1.015 7 T CB 1.690 70.589 68.868 0.053 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.409 115.996 114.554 0.055 0.000 2.749 8 T HA 0.622 4.972 4.350 0.000 0.000 0.287 8 T C 0.526 175.242 174.700 0.027 0.000 0.970 8 T CA -0.563 61.564 62.100 0.045 0.000 0.980 8 T CB 0.841 69.732 68.868 0.038 0.000 0.924 8 T HN 0.948 nan 8.240 nan 0.000 0.456 9 G N 1.344 110.155 108.800 0.019 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 -0.832 174.059 174.900 -0.014 0.000 1.170 9 G CA -0.417 44.684 45.100 0.002 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.067 114.475 114.554 -0.020 0.000 2.971 10 T HA 0.543 4.893 4.350 0.000 0.000 0.304 10 T C -0.649 174.031 174.700 -0.032 0.000 1.038 10 T CA -0.274 61.811 62.100 -0.025 0.000 1.007 10 T CB 1.397 70.258 68.868 -0.013 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.138 119.667 114.554 -0.042 0.000 2.801 11 T HA 0.429 4.779 4.350 0.000 0.000 0.306 11 T C -0.387 174.302 174.700 -0.018 0.000 1.020 11 T CA -0.654 61.419 62.100 -0.045 0.000 0.948 11 T CB 0.420 69.242 68.868 -0.076 0.000 0.962 11 T HN 0.329 nan 8.240 nan 0.000 0.465 12 K N 2.704 123.099 120.400 -0.009 0.000 2.235 12 K HA 0.654 4.974 4.320 0.000 0.000 0.266 12 K C -0.971 175.642 176.600 0.021 0.000 0.980 12 K CA -0.834 55.462 56.287 0.015 0.000 0.849 12 K CB 1.457 33.964 32.500 0.011 0.000 1.098 12 K HN 0.243 nan 8.250 nan 0.000 0.445 13 L N 1.571 122.828 121.223 0.057 0.000 2.381 13 L HA 0.514 4.854 4.340 0.000 0.000 0.268 13 L C -1.033 175.905 176.870 0.113 0.000 0.997 13 L CA -0.029 54.843 54.840 0.055 0.000 0.818 13 L CB 2.467 44.540 42.059 0.024 0.000 1.310 13 L HN 0.573 nan 8.230 nan 0.000 0.416 14 T N 3.713 118.315 114.554 0.080 0.000 2.977 14 T HA 0.408 4.758 4.350 0.000 0.000 0.346 14 T C -0.512 174.239 174.700 0.085 0.000 1.140 14 T CA -0.291 61.870 62.100 0.102 0.000 1.040 14 T CB 0.784 69.686 68.868 0.057 0.000 1.046 14 T HN 0.330 nan 8.240 nan 0.000 0.494 15 V N 5.030 125.024 119.914 0.133 0.000 2.555 15 V HA 0.496 4.616 4.120 0.000 0.000 0.286 15 V C 0.911 177.048 176.094 0.073 0.000 1.044 15 V CA 0.091 62.429 62.300 0.064 0.000 1.026 15 V CB 0.896 32.733 31.823 0.025 0.000 0.981 15 V HN 1.062 nan 8.190 nan 0.000 0.480 16 T N 2.067 116.643 114.554 0.036 0.000 2.838 16 T HA 0.587 4.937 4.350 0.000 0.000 0.292 16 T C -0.486 174.225 174.700 0.019 0.000 1.113 16 T CA -1.004 61.114 62.100 0.031 0.000 1.008 16 T CB 2.004 70.886 68.868 0.023 0.000 1.259 16 T HN 0.443 nan 8.240 nan 0.000 0.520 17 E N 0.434 120.644 120.200 0.017 0.000 2.620 17 E HA 0.217 4.567 4.350 0.000 0.000 0.255 17 E C 1.067 177.671 176.600 0.007 0.000 1.346 17 E CA -0.469 55.938 56.400 0.011 0.000 1.013 17 E CB 0.549 30.255 29.700 0.011 0.000 1.131 17 E HN 0.830 nan 8.360 nan 0.000 0.608 18 E N 0.104 120.307 120.200 0.005 0.000 2.160 18 E HA -0.123 4.227 4.350 0.000 0.000 0.195 18 E C 0.295 176.897 176.600 0.004 0.000 0.991 18 E CA 0.603 57.004 56.400 0.003 0.000 0.810 18 E CB -0.098 29.603 29.700 0.002 0.000 0.742 18 E HN 0.279 nan 8.360 nan 0.000 0.466 19 C N 2.211 121.514 119.300 0.005 0.000 2.345 19 C HA 0.199 4.659 4.460 0.000 0.000 0.349 19 C C -0.116 174.878 174.990 0.006 0.000 1.130 19 C CA -0.372 58.648 59.018 0.005 0.000 1.574 19 C CB -1.707 26.036 27.740 0.005 0.000 2.108 19 C HN 0.264 nan 8.230 nan 0.000 0.516 20 Q N 4.686 124.489 119.800 0.005 0.000 2.368 20 Q HA 0.550 4.890 4.340 0.000 0.000 0.263 20 Q C -1.403 174.600 176.000 0.006 0.000 1.009 20 Q CA -0.376 55.431 55.803 0.007 0.000 0.818 20 Q CB 1.138 29.880 28.738 0.006 0.000 1.239 20 Q HN 0.572 nan 8.270 nan 0.000 0.464 21 V N 5.416 125.333 119.914 0.006 0.000 2.311 21 V HA 0.407 4.527 4.120 0.000 0.000 0.275 21 V C -0.104 175.993 176.094 0.005 0.000 1.022 21 V CA -0.841 61.462 62.300 0.005 0.000 0.830 21 V CB 0.795 32.621 31.823 0.004 0.000 1.012 21 V HN 0.733 nan 8.190 nan 0.000 0.452 22 R N 3.775 124.278 120.500 0.004 0.000 2.242 22 R HA 0.342 4.682 4.340 0.000 0.000 0.334 22 R C 0.415 176.717 176.300 0.003 0.000 1.071 22 R CA -0.283 55.819 56.100 0.004 0.000 0.922 22 R CB 1.443 31.744 30.300 0.003 0.000 1.023 22 R HN 0.498 nan 8.270 nan 0.000 0.458 23 V N 2.375 122.291 119.914 0.003 0.000 2.685 23 V HA 0.036 4.156 4.120 0.000 0.000 0.244 23 V C 1.391 177.485 176.094 0.001 0.000 1.054 23 V CA 1.528 63.830 62.300 0.002 0.000 1.076 23 V CB 0.161 31.985 31.823 0.002 0.000 0.725 23 V HN 0.918 nan 8.190 nan 0.000 0.467 24 G N -0.869 107.932 108.800 0.001 0.000 2.616 24 G HA2 0.103 4.063 3.960 0.000 0.000 0.268 24 G HA3 0.103 4.063 3.960 0.000 0.000 0.268 24 G C 0.384 175.284 174.900 0.000 0.000 1.213 24 G CA 0.219 45.319 45.100 0.001 0.000 0.926 24 G HN 0.245 nan 8.290 nan 0.000 0.523 25 D N -1.167 119.232 120.400 -0.000 0.000 2.081 25 D HA -0.008 4.632 4.640 0.000 0.000 0.194 25 D C 0.757 177.056 176.300 -0.001 0.000 0.986 25 D CA 1.094 55.094 54.000 -0.001 0.000 0.837 25 D CB -0.055 40.745 40.800 -0.001 0.000 0.985 25 D HN 0.128 nan 8.370 nan 0.000 0.448 26 L N -0.897 120.325 121.223 -0.001 0.000 2.493 26 L HA 0.454 4.794 4.340 0.000 0.000 0.265 26 L C -1.017 175.852 176.870 -0.002 0.000 0.954 26 L CA -0.410 54.428 54.840 -0.002 0.000 0.844 26 L CB 2.622 44.678 42.059 -0.004 0.000 1.302 26 L HN -0.181 nan 8.230 nan 0.000 0.405 27 T N 1.131 115.684 114.554 -0.001 0.000 3.393 27 T HA 0.262 4.612 4.350 0.000 0.000 0.359 27 T C -0.796 173.904 174.700 0.000 0.000 1.380 27 T CA -0.508 61.592 62.100 0.000 0.000 1.132 27 T CB 1.951 70.821 68.868 0.004 0.000 1.284 27 T HN 0.228 nan 8.240 nan 0.000 0.477 28 V N 2.283 122.196 119.914 -0.001 0.000 2.529 28 V HA 0.690 4.810 4.120 0.000 0.000 0.292 28 V C 0.642 176.738 176.094 0.003 0.000 1.028 28 V CA -0.440 61.857 62.300 -0.004 0.000 1.074 28 V CB 0.105 31.920 31.823 -0.013 0.000 0.958 28 V HN 1.044 nan 8.190 nan 0.000 0.481 29 A N 4.607 127.428 122.820 0.001 0.000 2.384 29 A HA 0.951 5.271 4.320 0.000 0.000 0.312 29 A C -0.368 177.215 177.584 -0.002 0.000 1.113 29 A CA -0.943 51.097 52.037 0.006 0.000 0.779 29 A CB 1.951 20.956 19.000 0.008 0.000 1.307 29 A HN 0.850 nan 8.150 nan 0.000 0.436 30 K N 0.307 120.706 120.400 -0.001 0.000 2.570 30 K HA 0.418 4.738 4.320 0.000 0.000 0.256 30 K C -0.640 175.954 176.600 -0.010 0.000 0.939 30 K CA -0.206 56.075 56.287 -0.010 0.000 0.833 30 K CB 1.675 34.161 32.500 -0.023 0.000 1.318 30 K HN 0.978 nan 8.250 nan 0.000 0.433 31 T N 0.336 114.886 114.554 -0.008 0.000 2.899 31 T HA 0.224 4.574 4.350 0.000 0.000 0.295 31 T C 1.088 175.779 174.700 -0.016 0.000 1.033 31 T CA -0.441 61.656 62.100 -0.006 0.000 1.084 31 T CB 1.099 69.965 68.868 -0.003 0.000 0.979 31 T HN 0.666 nan 8.240 nan 0.000 0.532 32 R N 1.825 122.316 120.500 -0.015 0.000 2.170 32 R HA -0.038 4.302 4.340 0.000 0.000 0.242 32 R C 2.661 178.949 176.300 -0.020 0.000 1.145 32 R CA 1.452 57.537 56.100 -0.024 0.000 0.984 32 R CB -1.063 29.228 30.300 -0.015 0.000 0.869 32 R HN 0.847 nan 8.270 nan 0.000 0.455 33 G N 1.288 110.081 108.800 -0.012 0.000 2.422 33 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 33 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 33 G C 1.168 176.062 174.900 -0.009 0.000 1.146 33 G CA 0.405 45.500 45.100 -0.009 0.000 0.769 33 G HN 0.408 nan 8.290 nan 0.000 0.547 34 Q N -0.174 119.619 119.800 -0.011 0.000 2.472 34 Q HA 0.225 4.565 4.340 0.000 0.000 0.208 34 Q C 1.287 177.279 176.000 -0.013 0.000 0.958 34 Q CA -0.030 55.768 55.803 -0.009 0.000 0.932 34 Q CB -0.018 28.714 28.738 -0.010 0.000 1.007 34 Q HN 0.386 nan 8.270 nan 0.000 0.508 35 L N 2.893 124.103 121.223 -0.022 0.000 2.930 35 L HA 0.060 4.400 4.340 0.000 0.000 0.250 35 L C 0.902 177.765 176.870 -0.012 0.000 1.320 35 L CA -0.258 54.565 54.840 -0.028 0.000 1.163 35 L CB -1.135 40.892 42.059 -0.053 0.000 1.542 35 L HN 0.209 nan 8.230 nan 0.000 0.428 36 T N -4.340 110.213 114.554 -0.002 0.000 2.754 36 T HA 0.091 4.441 4.350 0.000 0.000 0.286 36 T C 0.146 174.854 174.700 0.013 0.000 0.997 36 T CA -0.812 61.290 62.100 0.003 0.000 0.982 36 T CB 1.527 70.397 68.868 0.004 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.011 120.395 120.400 0.010 0.000 2.414 37 D HA 0.389 5.029 4.640 0.000 0.000 0.242 37 D C 1.220 177.532 176.300 0.020 0.000 1.129 37 D CA 1.270 55.279 54.000 0.015 0.000 0.885 37 D CB 0.139 40.940 40.800 0.002 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.043 124.883 122.820 0.034 0.000 3.661 38 A HA -0.184 4.136 4.320 0.000 0.000 0.269 38 A C 1.008 178.664 177.584 0.121 0.000 1.056 38 A CA 1.121 53.177 52.037 0.032 0.000 1.159 38 A CB -2.403 16.576 19.000 -0.036 0.000 1.105 38 A HN 1.319 nan 8.150 nan 0.000 0.907 39 A N 0.768 123.647 122.820 0.097 0.000 2.545 39 A HA 0.478 4.798 4.320 0.000 0.000 0.253 39 A C -1.497 176.174 177.584 0.144 0.000 1.074 39 A CA 0.162 52.257 52.037 0.095 0.000 0.760 39 A CB -0.261 18.763 19.000 0.040 0.000 1.005 39 A HN 0.543 nan 8.150 nan 0.000 0.506 40 P HA 0.242 nan 4.420 nan 0.000 0.287 40 P C 0.130 177.372 177.300 -0.096 0.000 1.281 40 P CA -0.278 62.831 63.100 0.013 0.000 0.781 40 P CB 0.993 32.736 31.700 0.072 0.000 0.903 41 I N 2.542 123.000 120.570 -0.188 0.000 6.622 41 I HA 0.305 4.475 4.170 0.000 0.000 0.221 41 I C 1.726 177.750 176.117 -0.155 0.000 0.836 41 I CA 0.090 61.306 61.300 -0.140 0.000 1.756 41 I CB -1.399 36.521 38.000 -0.133 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.320 110.026 108.800 -0.156 0.000 2.583 42 G HA2 0.663 4.623 3.960 0.000 0.000 0.280 42 G HA3 0.663 4.623 3.960 0.000 0.000 0.280 42 G C -2.747 172.042 174.900 -0.184 0.000 1.376 42 G CA -0.747 44.272 45.100 -0.135 0.000 1.043 42 G HN 0.353 nan 8.290 nan 0.000 0.538 43 P HA 0.444 nan 4.420 nan 0.000 0.349 43 P C -1.524 175.718 177.300 -0.096 0.000 1.533 43 P CA -0.567 62.451 63.100 -0.138 0.000 1.373 43 P CB 2.955 34.594 31.700 -0.103 0.000 2.166 44 V N 1.680 121.538 119.914 -0.093 0.000 2.384 44 V HA 0.356 4.476 4.120 0.000 0.000 0.287 44 V C 0.448 176.532 176.094 -0.017 0.000 1.020 44 V CA -0.213 62.051 62.300 -0.060 0.000 0.850 44 V CB 1.381 33.155 31.823 -0.081 0.000 0.987 44 V HN 0.503 nan 8.190 nan 0.000 0.436 45 T N 4.640 119.189 114.554 -0.009 0.000 2.832 45 T HA 0.477 4.827 4.350 0.000 0.000 0.296 45 T C -0.104 174.615 174.700 0.031 0.000 0.968 45 T CA -0.211 61.888 62.100 -0.001 0.000 1.107 45 T CB 1.276 70.133 68.868 -0.019 0.000 0.916 45 T HN 0.383 nan 8.240 nan 0.000 0.517 46 V N 3.688 123.629 119.914 0.045 0.000 2.448 46 V HA 0.469 4.589 4.120 0.000 0.000 0.295 46 V C -0.343 175.757 176.094 0.010 0.000 1.025 46 V CA -0.732 61.644 62.300 0.127 0.000 0.859 46 V CB 1.762 33.837 31.823 0.420 0.000 0.988 46 V HN 0.731 nan 8.190 nan 0.000 0.431 47 Q N 3.541 123.377 119.800 0.059 0.000 2.558 47 Q HA 0.655 4.995 4.340 0.000 0.000 0.252 47 Q C -0.450 175.601 176.000 0.084 0.000 1.015 47 Q CA -0.123 55.689 55.803 0.015 0.000 0.720 47 Q CB 1.473 30.211 28.738 -0.001 0.000 1.215 47 Q HN 0.943 nan 8.270 nan 0.000 0.500 48 A N 4.087 126.983 122.820 0.127 0.000 2.301 48 A HA 0.772 5.092 4.320 0.000 0.000 0.298 48 A C -1.033 176.613 177.584 0.104 0.000 1.185 48 A CA -0.266 51.872 52.037 0.169 0.000 0.830 48 A CB 0.338 19.503 19.000 0.275 0.000 1.112 48 A HN 0.688 nan 8.150 nan 0.000 0.508 49 L N 1.466 122.743 121.223 0.089 0.000 2.422 49 L HA 0.678 5.018 4.340 0.000 0.000 0.264 49 L C 1.073 177.973 176.870 0.050 0.000 0.984 49 L CA -0.113 54.760 54.840 0.056 0.000 0.819 49 L CB 2.115 44.197 42.059 0.039 0.000 1.330 49 L HN 1.164 nan 8.230 nan 0.000 0.410 50 G N 0.968 109.786 108.800 0.030 0.000 2.168 50 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 50 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 50 G C 0.241 175.139 174.900 -0.003 0.000 0.997 50 G CA 0.292 45.398 45.100 0.010 0.000 0.708 50 G HN 0.646 nan 8.290 nan 0.000 0.520 51 C N 0.410 119.722 119.300 0.019 0.000 2.352 51 C HA 0.319 4.779 4.460 0.000 0.000 0.321 51 C C 1.675 176.666 174.990 0.002 0.000 1.407 51 C CA -0.245 58.777 59.018 0.007 0.000 1.783 51 C CB -1.532 26.252 27.740 0.074 0.000 2.698 51 C HN 0.575 nan 8.230 nan 0.000 0.555 52 N N 1.114 119.807 118.700 -0.013 0.000 2.467 52 N HA 0.091 4.831 4.740 0.000 0.000 0.184 52 N C 1.237 176.730 175.510 -0.029 0.000 1.106 52 N CA 0.719 53.764 53.050 -0.009 0.000 0.892 52 N CB 0.169 38.652 38.487 -0.007 0.000 0.969 52 N HN 0.612 nan 8.380 nan 0.000 0.454 53 A N -0.339 122.446 122.820 -0.058 0.000 2.628 53 A HA 0.303 4.623 4.320 0.000 0.000 0.267 53 A C 0.358 177.882 177.584 -0.099 0.000 1.159 53 A CA -0.299 51.694 52.037 -0.072 0.000 0.972 53 A CB 0.650 19.601 19.000 -0.082 0.000 1.211 53 A HN -0.043 nan 8.150 nan 0.000 0.576 54 R N -0.065 120.373 120.500 -0.103 0.000 2.854 54 R HA 0.471 4.811 4.340 0.000 0.000 0.271 54 R C -1.073 175.221 176.300 -0.011 0.000 0.994 54 R CA -0.590 55.444 56.100 -0.110 0.000 0.945 54 R CB 1.170 31.296 30.300 -0.290 0.000 1.194 54 R HN 0.324 nan 8.270 nan 0.000 0.476 55 Q N 1.224 121.055 119.800 0.051 0.000 2.349 55 Q HA 0.233 4.573 4.340 0.000 0.000 0.254 55 Q C -0.286 175.794 176.000 0.133 0.000 0.980 55 Q CA -0.427 55.411 55.803 0.058 0.000 0.924 55 Q CB 1.565 30.355 28.738 0.087 0.000 1.209 55 Q HN 0.258 nan 8.270 nan 0.000 0.445 56 V N 2.209 122.163 119.914 0.067 0.000 2.694 56 V HA 0.248 4.368 4.120 0.000 0.000 0.306 56 V C 0.275 176.503 176.094 0.225 0.000 1.054 56 V CA 0.358 62.766 62.300 0.180 0.000 1.161 56 V CB 0.381 32.332 31.823 0.212 0.000 0.916 56 V HN 0.840 nan 8.190 nan 0.000 0.490 57 A N 5.515 128.595 122.820 0.433 0.000 2.587 57 A HA 0.873 5.193 4.320 0.000 0.000 0.293 57 A C -1.671 176.249 177.584 0.560 0.000 1.087 57 A CA -0.611 51.758 52.037 0.553 0.000 0.692 57 A CB 1.565 20.968 19.000 0.672 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.037 122.504 121.223 0.406 0.000 2.362 58 L HA 0.651 4.991 4.340 0.000 0.000 0.275 58 L C -0.158 176.647 176.870 -0.108 0.000 0.998 58 L CA -0.396 54.556 54.840 0.185 0.000 0.820 58 L CB 1.656 43.816 42.059 0.169 0.000 1.270 58 L HN 0.816 nan 8.230 nan 0.000 0.415 59 K N 2.367 122.547 120.400 -0.368 0.000 2.358 59 K HA 0.850 5.170 4.320 0.000 0.000 0.260 59 K C -0.727 175.739 176.600 -0.223 0.000 0.956 59 K CA -0.325 55.649 56.287 -0.521 0.000 0.834 59 K CB 1.595 33.375 32.500 -1.199 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.637 126.396 122.820 -0.103 0.000 2.316 60 A HA 0.314 4.634 4.320 0.000 0.000 0.284 60 A C -0.653 176.916 177.584 -0.026 0.000 1.115 60 A CA -0.580 51.440 52.037 -0.028 0.000 0.812 60 A CB 0.302 19.382 19.000 0.134 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.794 121.183 120.400 -0.018 0.000 2.419 61 D HA 0.155 4.795 4.640 0.000 0.000 0.236 61 D C 1.591 177.901 176.300 0.016 0.000 1.165 61 D CA 1.210 55.209 54.000 -0.002 0.000 0.882 61 D CB 0.605 41.406 40.800 0.002 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.931 113.645 114.554 0.036 0.000 2.849 62 T HA -0.197 4.153 4.350 0.000 0.000 0.270 62 T C 0.745 175.498 174.700 0.088 0.000 1.066 62 T CA 1.101 63.243 62.100 0.070 0.000 1.130 62 T CB -0.146 68.765 68.868 0.071 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.528 120.967 120.400 0.065 0.000 2.370 63 D HA 0.082 4.722 4.640 0.000 0.000 0.230 63 D C 0.735 177.045 176.300 0.016 0.000 1.143 63 D CA -0.187 53.877 54.000 0.106 0.000 0.834 63 D CB -0.249 40.612 40.800 0.101 0.000 0.944 63 D HN 0.249 nan 8.370 nan 0.000 0.504 64 N N -0.333 118.251 118.700 -0.193 0.000 2.143 64 N HA 0.155 4.895 4.740 0.000 0.000 0.222 64 N C -0.870 174.121 175.510 -0.864 0.000 1.264 64 N CA -0.204 52.529 53.050 -0.528 0.000 0.897 64 N CB 1.422 39.809 38.487 -0.167 0.000 1.092 64 N HN 0.230 nan 8.380 nan 0.000 0.516 65 F N 1.246 120.720 119.950 -0.793 0.000 2.668 65 F HA 0.440 4.967 4.527 -0.000 0.000 0.309 65 F C -1.772 173.988 175.800 -0.067 0.000 1.117 65 F CA -0.647 57.035 58.000 -0.530 0.000 0.951 65 F CB 1.791 40.553 39.000 -0.397 0.000 1.323 65 F HN -0.170 nan 8.300 nan 0.000 0.451 66 E N 4.145 123.736 120.200 -1.015 0.000 3.287 66 E HA 0.168 4.518 4.350 0.000 0.000 0.355 66 E C -1.454 174.734 176.600 -0.687 0.000 1.027 66 E CA -0.458 55.635 56.400 -0.512 0.000 0.840 66 E CB 1.395 31.146 29.700 0.086 0.000 1.273 66 E HN 0.698 nan 8.360 nan 0.000 0.458 67 Q N 2.123 121.630 119.800 -0.488 0.000 2.478 67 Q HA -0.176 4.164 4.340 0.000 0.000 0.286 67 Q C 0.601 176.410 176.000 -0.318 0.000 1.299 67 Q CA 2.370 58.018 55.803 -0.257 0.000 0.826 67 Q CB -2.022 26.625 28.738 -0.152 0.000 1.199 67 Q HN 1.548 nan 8.270 nan 0.000 0.451 68 G N -0.732 107.799 108.800 -0.448 0.000 2.221 68 G HA2 -0.314 3.646 3.960 0.000 0.000 0.265 68 G HA3 -0.314 3.646 3.960 0.000 0.000 0.265 68 G C -0.158 174.578 174.900 -0.273 0.000 1.041 68 G CA 0.523 45.600 45.100 -0.039 0.000 0.807 68 G HN 0.171 nan 8.290 nan 0.000 0.502 69 K N -0.638 119.295 120.400 -0.777 0.000 2.471 69 K HA 0.534 4.854 4.320 0.000 0.000 0.252 69 K C -0.621 175.820 176.600 -0.266 0.000 0.938 69 K CA -0.667 55.443 56.287 -0.296 0.000 0.796 69 K CB 1.455 33.922 32.500 -0.056 0.000 1.161 69 K HN 0.080 nan 8.250 nan 0.000 0.425 70 F N 3.389 123.440 119.950 0.167 0.000 2.397 70 F HA 0.522 5.049 4.527 -0.000 0.000 0.331 70 F C 0.265 176.128 175.800 0.104 0.000 1.090 70 F CA -0.568 57.459 58.000 0.045 0.000 1.065 70 F CB 0.853 39.856 39.000 0.005 0.000 1.184 70 F HN 0.409 nan 8.300 nan 0.000 0.499 71 F N 0.421 120.483 119.950 0.187 0.000 2.703 71 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 71 F C -2.231 173.558 175.800 -0.019 0.000 1.126 71 F CA -1.629 56.344 58.000 -0.045 0.000 0.959 71 F CB 0.308 39.039 39.000 -0.449 0.000 1.297 71 F HN 0.123 nan 8.300 nan 0.000 0.441 72 L N 3.142 124.490 121.223 0.208 0.000 2.371 72 L HA 0.535 4.875 4.340 0.000 0.000 0.272 72 L C -0.296 176.786 176.870 0.354 0.000 1.124 72 L CA -0.303 54.657 54.840 0.199 0.000 0.816 72 L CB 1.048 43.204 42.059 0.162 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.343 122.071 120.570 0.263 0.000 2.412 73 I HA 0.347 4.517 4.170 0.000 0.000 0.296 73 I C 0.358 176.469 176.117 -0.010 0.000 0.987 73 I CA 0.319 61.739 61.300 0.201 0.000 1.180 73 I CB 1.779 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 3.539 119.106 115.700 -0.222 0.000 2.593 74 S HA 0.090 4.560 4.470 0.000 0.000 0.269 74 S C 0.823 175.253 174.600 -0.284 0.000 1.334 74 S CA -0.275 57.561 58.200 -0.607 0.000 1.015 74 S CB 0.468 63.277 63.200 -0.651 0.000 0.912 74 S HN 0.667 nan 8.310 nan 0.000 0.541 75 D N 1.567 121.803 120.400 -0.274 0.000 2.311 75 D HA -0.118 4.522 4.640 0.000 0.000 0.212 75 D C 1.454 177.691 176.300 -0.105 0.000 0.972 75 D CA 1.090 55.003 54.000 -0.144 0.000 0.887 75 D CB -0.309 40.419 40.800 -0.120 0.000 0.915 75 D HN 0.790 nan 8.370 nan 0.000 0.497 76 N N -0.482 118.145 118.700 -0.122 0.000 2.336 76 N HA -0.056 4.684 4.740 0.000 0.000 0.189 76 N C -0.073 175.405 175.510 -0.054 0.000 1.113 76 N CA -0.025 52.978 53.050 -0.077 0.000 0.858 76 N CB 0.039 38.480 38.487 -0.076 0.000 0.970 76 N HN -0.156 nan 8.380 nan 0.000 0.471 77 N N -0.315 118.353 118.700 -0.054 0.000 2.713 77 N HA -0.183 4.557 4.740 0.000 0.000 0.251 77 N C 0.448 175.947 175.510 -0.017 0.000 1.117 77 N CA 0.851 53.891 53.050 -0.016 0.000 0.770 77 N CB -0.359 38.127 38.487 -0.002 0.000 1.137 77 N HN 0.407 nan 8.380 nan 0.000 0.566 78 R N 0.105 120.580 120.500 -0.041 0.000 2.013 78 R HA 0.189 4.529 4.340 0.000 0.000 0.198 78 R C -0.088 176.187 176.300 -0.042 0.000 1.407 78 R CA 0.601 56.678 56.100 -0.037 0.000 1.140 78 R CB -0.548 29.731 30.300 -0.034 0.000 1.011 78 R HN 0.256 nan 8.270 nan 0.000 0.472 79 D N 3.101 123.483 120.400 -0.030 0.000 2.372 79 D HA 0.137 4.777 4.640 0.000 0.000 0.243 79 D C -0.187 176.166 176.300 0.088 0.000 1.121 79 D CA 0.490 54.514 54.000 0.039 0.000 0.898 79 D CB 0.902 41.784 40.800 0.136 0.000 1.202 79 D HN 0.079 nan 8.370 nan 0.000 0.428 80 K N 0.394 120.800 120.400 0.010 0.000 2.464 80 K HA 0.564 4.884 4.320 0.000 0.000 0.253 80 K C -1.244 175.230 176.600 -0.209 0.000 0.933 80 K CA -1.030 55.186 56.287 -0.119 0.000 0.801 80 K CB 1.970 34.048 32.500 -0.703 0.000 1.271 80 K HN 0.135 nan 8.250 nan 0.000 0.430 81 L N 2.955 124.096 121.223 -0.137 0.000 2.295 81 L HA 0.389 4.729 4.340 0.000 0.000 0.281 81 L C -1.502 175.322 176.870 -0.076 0.000 1.018 81 L CA -0.380 54.359 54.840 -0.169 0.000 0.841 81 L CB 0.253 42.148 42.059 -0.274 0.000 1.218 81 L HN 0.536 nan 8.230 nan 0.000 0.424 82 Y N 4.719 125.067 120.300 0.080 0.000 2.465 82 Y HA 0.419 4.969 4.550 0.000 0.000 0.331 82 Y C 0.637 176.597 175.900 0.099 0.000 1.102 82 Y CA 0.174 58.359 58.100 0.142 0.000 1.358 82 Y CB 0.687 39.191 38.460 0.073 0.000 1.213 82 Y HN 0.506 nan 8.280 nan 0.000 0.525 83 V N 0.551 120.617 119.914 0.254 0.000 3.074 83 V HA 0.618 4.738 4.120 0.000 0.000 0.314 83 V C -0.844 175.345 176.094 0.158 0.000 1.117 83 V CA -1.217 61.173 62.300 0.151 0.000 1.014 83 V CB 2.413 34.270 31.823 0.056 0.000 1.057 83 V HN 0.656 nan 8.190 nan 0.000 0.438 84 N N 1.480 120.247 118.700 0.111 0.000 2.372 84 N HA 0.610 5.350 4.740 0.000 0.000 0.291 84 N C -1.345 174.150 175.510 -0.025 0.000 1.024 84 N CA -0.302 52.799 53.050 0.084 0.000 0.873 84 N CB 1.874 40.420 38.487 0.100 0.000 1.206 84 N HN 0.585 nan 8.380 nan 0.000 0.486 85 I N 2.165 122.602 120.570 -0.223 0.000 2.336 85 I HA 0.387 4.557 4.170 0.000 0.000 0.292 85 I C 0.557 176.374 176.117 -0.499 0.000 0.991 85 I CA -0.484 60.485 61.300 -0.551 0.000 1.227 85 I CB 0.479 37.771 38.000 -1.180 0.000 1.366 85 I HN 0.448 nan 8.210 nan 0.000 0.466 86 R N 8.089 128.423 120.500 -0.277 0.000 2.561 86 R HA 0.542 4.882 4.340 0.000 0.000 0.266 86 R C -3.336 172.922 176.300 -0.071 0.000 1.091 86 R CA -1.366 54.678 56.100 -0.093 0.000 0.927 86 R CB 2.805 33.126 30.300 0.036 0.000 1.240 86 R HN 0.233 nan 8.270 nan 0.000 0.449 87 P HA 0.200 nan 4.420 nan 0.000 0.286 87 P C 0.684 178.043 177.300 0.098 0.000 1.269 87 P CA -0.492 62.576 63.100 -0.054 0.000 0.787 87 P CB 0.952 32.512 31.700 -0.232 0.000 0.920 88 M N 1.009 120.704 119.600 0.159 0.000 2.686 88 M HA -0.066 4.414 4.480 0.000 0.000 0.246 88 M C 0.704 177.106 176.300 0.170 0.000 1.096 88 M CA 1.228 56.619 55.300 0.152 0.000 1.076 88 M CB -0.961 31.723 32.600 0.140 0.000 1.504 88 M HN 0.321 nan 8.290 nan 0.000 0.524 89 D N 1.124 121.673 120.400 0.248 0.000 2.347 89 D HA -0.043 4.597 4.640 0.000 0.000 0.213 89 D C 0.508 176.926 176.300 0.196 0.000 0.985 89 D CA 0.423 54.591 54.000 0.279 0.000 0.879 89 D CB 0.294 41.404 40.800 0.515 0.000 0.919 89 D HN 0.262 nan 8.370 nan 0.000 0.526 90 N N -0.257 118.535 118.700 0.154 0.000 2.850 90 N HA -0.163 4.577 4.740 0.000 0.000 0.249 90 N C -0.711 174.872 175.510 0.122 0.000 1.060 90 N CA 0.769 53.886 53.050 0.112 0.000 0.825 90 N CB -1.397 37.141 38.487 0.085 0.000 1.132 90 N HN 0.189 nan 8.380 nan 0.000 0.564 91 S N -0.063 115.736 115.700 0.166 0.000 2.596 91 S HA 0.506 4.976 4.470 0.000 0.000 0.260 91 S C 0.717 175.423 174.600 0.177 0.000 1.336 91 S CA -0.106 58.180 58.200 0.143 0.000 0.993 91 S CB 1.492 64.770 63.200 0.130 0.000 0.923 91 S HN 0.437 nan 8.310 nan 0.000 0.567 92 A N 0.807 123.637 122.820 0.016 0.000 2.260 92 A HA 0.605 4.925 4.320 0.000 0.000 0.308 92 A C -1.047 176.414 177.584 -0.206 0.000 1.254 92 A CA -0.662 51.360 52.037 -0.025 0.000 0.874 92 A CB -0.188 18.758 19.000 -0.090 0.000 1.153 92 A HN 0.699 nan 8.150 nan 0.000 0.527 93 W N 0.257 121.333 121.300 -0.373 0.000 2.929 93 W HA 0.689 5.349 4.660 0.000 0.000 0.345 93 W C 0.009 176.147 176.519 -0.635 0.000 1.151 93 W CA -0.205 56.730 57.345 -0.683 0.000 1.111 93 W CB 1.882 30.596 29.460 -1.243 0.000 1.449 93 W HN 0.526 nan 8.180 nan 0.000 0.572 94 T N 0.921 115.041 114.554 -0.723 0.000 2.893 94 T HA 0.561 4.911 4.350 0.000 0.000 0.291 94 T C -0.896 173.453 174.700 -0.586 0.000 1.028 94 T CA -0.584 61.102 62.100 -0.690 0.000 0.995 94 T CB 1.420 69.673 68.868 -1.025 0.000 1.051 94 T HN 0.203 nan 8.240 nan 0.000 0.470 95 T N 2.824 117.271 114.554 -0.179 0.000 2.756 95 T HA 0.455 4.805 4.350 0.000 0.000 0.290 95 T C -0.881 173.785 174.700 -0.056 0.000 0.985 95 T CA -0.647 61.478 62.100 0.042 0.000 0.955 95 T CB 0.747 69.772 68.868 0.262 0.000 0.930 95 T HN 0.433 nan 8.240 nan 0.000 0.451 96 D N 3.390 123.729 120.400 -0.102 0.000 2.375 96 D HA 0.208 4.848 4.640 0.000 0.000 0.259 96 D C -0.329 175.905 176.300 -0.111 0.000 1.235 96 D CA -0.556 53.416 54.000 -0.047 0.000 0.924 96 D CB 0.110 40.892 40.800 -0.029 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.324 120.917 118.700 -0.178 0.000 2.614 97 N HA -0.198 4.542 4.740 0.000 0.000 0.276 97 N C 1.058 175.911 175.510 -1.095 0.000 1.119 97 N CA 1.452 54.225 53.050 -0.461 0.000 0.742 97 N CB -0.633 37.848 38.487 -0.010 0.000 0.900 97 N HN 0.752 nan 8.380 nan 0.000 0.549 98 G N -1.726 105.550 108.800 -2.540 0.000 2.212 98 G HA2 -0.310 3.650 3.960 0.000 0.000 0.266 98 G HA3 -0.310 3.650 3.960 0.000 0.000 0.266 98 G C 0.143 174.865 174.900 -0.297 0.000 0.978 98 G CA 0.423 44.727 45.100 -1.326 0.000 0.632 98 G HN 0.624 nan 8.290 nan 0.000 0.537 99 V N 0.578 120.365 119.914 -0.210 0.000 2.435 99 V HA 0.684 4.804 4.120 0.000 0.000 0.290 99 V C -0.479 175.736 176.094 0.203 0.000 1.030 99 V CA -0.688 61.624 62.300 0.021 0.000 0.881 99 V CB 1.661 33.544 31.823 0.100 0.000 0.983 99 V HN 0.316 nan 8.190 nan 0.000 0.445 100 F N 7.849 127.844 119.950 0.076 0.000 2.443 100 F HA 0.607 5.134 4.527 0.000 0.000 0.369 100 F C -0.443 175.537 175.800 0.300 0.000 1.090 100 F CA -1.186 56.863 58.000 0.082 0.000 1.129 100 F CB 0.505 39.474 39.000 -0.053 0.000 1.367 100 F HN 0.554 nan 8.300 nan 0.000 0.465 101 Y N 2.196 122.407 120.300 -0.148 0.000 2.487 101 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 101 Y C -0.408 175.088 175.900 -0.674 0.000 1.076 101 Y CA -1.570 56.394 58.100 -0.227 0.000 1.115 101 Y CB 0.825 39.121 38.460 -0.272 0.000 1.235 101 Y HN 0.301 nan 8.280 nan 0.000 0.468 102 K N 1.842 121.605 120.400 -1.061 0.000 2.298 102 K HA 0.143 4.463 4.320 0.000 0.000 0.280 102 K C 0.191 176.415 176.600 -0.627 0.000 1.032 102 K CA 0.007 55.332 56.287 -1.603 0.000 0.958 102 K CB 0.474 31.945 32.500 -1.715 0.000 0.978 102 K HN 0.990 nan 8.250 nan 0.000 0.472 103 N N 1.465 119.822 118.700 -0.572 0.000 2.453 103 N HA -0.098 4.642 4.740 0.000 0.000 0.183 103 N C -0.674 174.735 175.510 -0.168 0.000 1.041 103 N CA 0.588 53.488 53.050 -0.249 0.000 0.900 103 N CB 0.241 38.597 38.487 -0.217 0.000 0.961 103 N HN 0.424 nan 8.380 nan 0.000 0.443 104 D N 0.423 120.678 120.400 -0.242 0.000 2.498 104 D HA 0.141 4.781 4.640 0.000 0.000 0.247 104 D C -0.113 176.109 176.300 -0.131 0.000 1.070 104 D CA -0.547 53.367 54.000 -0.144 0.000 0.842 104 D CB 2.383 43.112 40.800 -0.120 0.000 1.361 104 D HN -0.147 nan 8.370 nan 0.000 0.484 105 V N -0.049 119.825 119.914 -0.067 0.000 3.139 105 V HA 0.775 4.895 4.120 0.000 0.000 0.307 105 V C 0.493 176.574 176.094 -0.021 0.000 1.095 105 V CA 0.327 62.602 62.300 -0.043 0.000 1.160 105 V CB 0.532 32.337 31.823 -0.031 0.000 1.003 105 V HN 0.804 nan 8.190 nan 0.000 0.489 106 G N 2.081 110.885 108.800 0.008 0.000 2.326 106 G HA2 0.110 4.070 3.960 0.000 0.000 0.478 106 G HA3 0.110 4.070 3.960 0.000 0.000 0.478 106 G C -0.431 174.529 174.900 0.101 0.000 1.551 106 G CA -0.261 44.867 45.100 0.047 0.000 0.946 106 G HN 1.262 nan 8.290 nan 0.000 0.671 107 S N 0.816 116.576 115.700 0.100 0.000 4.085 107 S HA 0.196 4.666 4.470 0.000 0.000 0.189 107 S C 0.329 175.036 174.600 0.178 0.000 1.392 107 S CA -0.214 58.060 58.200 0.123 0.000 0.972 107 S CB -0.600 62.642 63.200 0.069 0.000 1.482 107 S HN 0.549 nan 8.310 nan 0.000 0.446 108 W N 1.854 123.189 121.300 0.059 0.000 2.170 108 W HA 0.436 5.096 4.660 -0.000 0.000 0.342 108 W C 0.428 177.023 176.519 0.126 0.000 1.294 108 W CA 0.231 57.634 57.345 0.097 0.000 1.246 108 W CB 0.388 29.925 29.460 0.129 0.000 1.156 108 W HN 0.348 nan 8.180 nan 0.000 0.572 109 G N 2.954 111.224 108.800 -0.884 0.000 2.668 109 G HA2 0.584 4.544 3.960 0.000 0.000 0.284 109 G HA3 0.584 4.544 3.960 0.000 0.000 0.284 109 G C -0.903 173.206 174.900 -1.318 0.000 1.456 109 G CA -0.021 44.556 45.100 -0.871 0.000 1.214 109 G HN 1.061 nan 8.290 nan 0.000 0.568 110 G N -0.088 107.855 108.800 -1.429 0.000 2.578 110 G HA2 0.654 4.614 3.960 0.000 0.000 0.302 110 G HA3 0.654 4.614 3.960 0.000 0.000 0.302 110 G C -1.146 173.624 174.900 -0.216 0.000 1.243 110 G CA -0.357 44.286 45.100 -0.761 0.000 0.843 110 G HN 0.647 nan 8.290 nan 0.000 0.486 111 T N 1.285 115.880 114.554 0.069 0.000 2.823 111 T HA 0.573 4.923 4.350 0.000 0.000 0.279 111 T C -0.366 174.440 174.700 0.177 0.000 0.998 111 T CA -0.251 61.911 62.100 0.103 0.000 0.994 111 T CB 1.163 70.057 68.868 0.043 0.000 0.960 111 T HN 0.302 nan 8.240 nan 0.000 0.448 112 I N 3.326 123.940 120.570 0.073 0.000 2.328 112 I HA 0.327 4.497 4.170 0.000 0.000 0.287 112 I C 1.063 177.106 176.117 -0.122 0.000 1.012 112 I CA -0.423 60.850 61.300 -0.045 0.000 1.195 112 I CB 0.771 38.691 38.000 -0.133 0.000 1.350 112 I HN 0.700 nan 8.210 nan 0.000 0.464 113 G N 7.402 116.141 108.800 -0.102 0.000 2.403 113 G HA2 0.479 4.439 3.960 0.000 0.000 0.259 113 G HA3 0.479 4.439 3.960 0.000 0.000 0.259 113 G C -0.266 174.370 174.900 -0.441 0.000 1.244 113 G CA -0.324 44.619 45.100 -0.262 0.000 0.849 113 G HN 0.391 nan 8.290 nan 0.000 0.532 114 I N 2.171 122.347 120.570 -0.657 0.000 2.355 114 I HA 0.362 4.532 4.170 0.000 0.000 0.288 114 I C -0.856 174.876 176.117 -0.642 0.000 0.999 114 I CA -1.217 59.791 61.300 -0.485 0.000 1.163 114 I CB 0.712 38.528 38.000 -0.307 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.226 124.483 120.300 -0.071 0.000 2.524 115 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 115 Y C 0.332 176.218 175.900 -0.023 0.000 1.012 115 Y CA -1.259 56.816 58.100 -0.043 0.000 1.068 115 Y CB 1.528 39.966 38.460 -0.037 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.875 121.871 119.914 0.137 0.000 2.529 116 V HA -0.039 4.081 4.120 0.000 0.000 0.292 116 V C -0.163 175.989 176.094 0.097 0.000 1.028 116 V CA 0.081 62.432 62.300 0.085 0.000 1.074 116 V CB 0.515 32.366 31.823 0.046 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.568 125.033 120.400 0.109 0.000 2.468 117 D HA 0.483 5.123 4.640 0.000 0.000 0.218 117 D C 0.418 176.755 176.300 0.061 0.000 1.155 117 D CA 1.135 55.190 54.000 0.092 0.000 0.924 117 D CB 0.132 41.008 40.800 0.127 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.371 112.190 108.800 0.031 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 -0.213 174.697 174.900 0.017 0.000 1.134 118 G CA -0.374 44.733 45.100 0.011 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.589 120.392 119.800 0.005 0.000 2.247 119 Q HA 0.414 4.754 4.340 0.000 0.000 0.288 119 Q C 0.397 176.399 176.000 0.004 0.000 1.079 119 Q CA 1.061 56.866 55.803 0.003 0.000 0.932 119 Q CB 0.413 29.149 28.738 -0.002 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.872 122.673 119.800 0.001 0.000 2.506 120 Q HA 0.121 4.461 4.340 0.000 0.000 0.380 120 Q C -0.049 175.940 176.000 -0.020 0.000 0.867 120 Q CA 0.222 56.024 55.803 -0.002 0.000 1.093 120 Q CB 0.774 29.517 28.738 0.009 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -3.050 111.495 114.554 -0.014 0.000 3.163 121 T HA -0.003 4.347 4.350 0.000 0.000 0.260 121 T C 0.908 175.600 174.700 -0.014 0.000 1.156 121 T CA 0.587 62.677 62.100 -0.017 0.000 1.072 121 T CB -0.050 68.811 68.868 -0.011 0.000 0.937 121 T HN 0.242 nan 8.240 nan 0.000 0.528 122 N N 0.951 119.645 118.700 -0.010 0.000 2.236 122 N HA 0.047 4.787 4.740 0.000 0.000 0.196 122 N C -0.224 175.286 175.510 -0.000 0.000 1.114 122 N CA 0.059 53.107 53.050 -0.003 0.000 0.859 122 N CB 0.413 38.900 38.487 0.001 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.467 119.009 114.554 -0.018 0.000 2.831 123 T HA 0.046 4.396 4.350 0.000 0.000 0.291 123 T C -2.258 172.457 174.700 0.024 0.000 0.981 123 T CA -0.566 61.519 62.100 -0.025 0.000 1.174 123 T CB 0.771 69.557 68.868 -0.138 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 -2.626 174.779 177.300 0.174 0.000 1.195 124 P CA -1.460 61.704 63.100 0.107 0.000 0.768 124 P CB -0.253 31.510 31.700 0.105 0.000 0.838 125 P HA 0.319 nan 4.420 nan 0.000 0.269 125 P C 0.461 177.858 177.300 0.161 0.000 1.215 125 P CA 0.722 63.902 63.100 0.135 0.000 0.780 125 P CB 0.242 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 -0.714 44.413 45.100 0.045 0.000 0.892 126 G HN 0.437 nan 8.290 nan 0.000 0.504 127 N N 0.552 119.179 118.700 -0.122 0.000 2.476 127 N HA 0.484 5.224 4.740 0.000 0.000 0.257 127 N C -1.363 174.039 175.510 -0.181 0.000 0.970 127 N CA -0.071 52.950 53.050 -0.048 0.000 0.938 127 N CB 1.405 39.866 38.487 -0.044 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 -0.006 0.000 2.387 128 Y HA 0.439 4.989 4.550 0.000 0.000 0.330 128 Y C 0.889 176.785 175.900 -0.007 0.000 1.133 128 Y CA -0.433 57.666 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 0.126 0.000 2.883 129 T HA 0.546 4.896 4.350 0.000 0.000 0.301 129 T C -1.906 172.819 174.700 0.042 0.000 1.158 129 T CA -0.713 61.422 62.100 0.059 0.000 1.007 129 T CB 1.946 70.826 68.868 0.021 0.000 1.186 129 T HN 0.369 nan 8.240 nan 0.000 0.499 130 L N 1.947 123.170 121.223 0.000 0.000 2.504 130 L HA 0.572 4.912 4.340 0.000 0.000 0.265 130 L C -0.795 176.043 176.870 -0.053 0.000 0.975 130 L CA -0.051 54.767 54.840 -0.036 0.000 0.864 130 L CB 1.395 43.415 42.059 -0.065 0.000 1.212 130 L HN 0.713 nan 8.230 nan 0.000 0.416 131 T N 6.069 120.596 114.554 -0.045 0.000 2.799 131 T HA 0.704 5.054 4.350 0.000 0.000 0.286 131 T C -0.332 174.333 174.700 -0.059 0.000 0.973 131 T CA -0.164 61.912 62.100 -0.040 0.000 1.035 131 T CB 0.840 69.698 68.868 -0.017 0.000 0.932 131 T HN 0.465 nan 8.240 nan 0.000 0.469 132 L N 2.913 124.103 121.223 -0.055 0.000 2.410 132 L HA 0.528 4.868 4.340 0.000 0.000 0.270 132 L C -0.075 176.792 176.870 -0.004 0.000 0.983 132 L CA -0.863 53.939 54.840 -0.063 0.000 0.822 132 L CB 2.359 44.358 42.059 -0.100 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.732 115.293 114.554 0.011 0.000 2.823 133 T HA 0.516 4.866 4.350 0.000 0.000 0.279 133 T C 0.357 175.190 174.700 0.222 0.000 0.998 133 T CA -0.612 61.551 62.100 0.105 0.000 0.994 133 T CB 1.823 70.771 68.868 0.134 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.520 109.465 108.800 0.242 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 0.154 175.279 174.900 0.374 0.000 1.216 134 G CA 0.031 45.311 45.100 0.301 0.000 0.845 134 G HN 1.080 nan 8.290 nan 0.000 0.568 135 G N -0.706 108.299 108.800 0.342 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 -1.331 173.626 174.900 0.095 0.000 1.297 135 G CA -0.361 44.717 45.100 -0.037 0.000 0.853 135 G HN 1.306 nan 8.290 nan 0.000 0.535 136 Y N -1.863 118.363 120.300 -0.124 0.000 2.598 136 Y HA 0.864 5.414 4.550 0.000 0.000 0.340 136 Y C -0.420 175.513 175.900 0.054 0.000 1.038 136 Y CA -2.035 56.081 58.100 0.028 0.000 1.100 136 Y CB 1.896 40.346 38.460 -0.017 0.000 1.281 136 Y HN 0.745 nan 8.280 nan 0.000 0.488 137 W N 2.617 123.984 121.300 0.111 0.000 2.573 137 W HA 0.758 5.418 4.660 -0.000 0.000 0.326 137 W C -1.423 175.048 176.519 -0.080 0.000 1.049 137 W CA -0.589 56.709 57.345 -0.078 0.000 1.220 137 W CB 1.766 30.983 29.460 -0.404 0.000 1.373 137 W HN 1.090 nan 8.180 nan 0.000 0.507 138 A N 0.000 122.401 122.820 -0.698 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.748 52.037 -0.482 0.000 0.836 138 A CB 0.000 18.909 19.000 -0.152 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486