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_B 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 -0.001 0.000 0.244 0 G C 0.000 174.350 174.900 -0.917 0.000 0.946 0 G CA 0.000 44.725 45.100 -0.625 0.000 0.502 1 S N -1.272 113.647 115.700 -1.300 0.000 2.588 1 S HA 0.783 5.252 4.470 -0.001 0.000 0.275 1 S C -1.503 172.754 174.600 -0.571 0.000 1.130 1 S CA -0.673 57.114 58.200 -0.689 0.000 0.855 1 S CB 1.814 64.824 63.200 -0.316 0.000 1.116 1 S HN 1.576 nan 8.310 nan 0.000 0.472 2 F N 2.335 122.201 119.950 -0.140 0.000 2.408 2 F HA 0.619 5.146 4.527 -0.001 0.000 0.344 2 F C -0.120 175.595 175.800 -0.141 0.000 1.112 2 F CA -0.047 57.964 58.000 0.019 0.000 1.096 2 F CB 1.521 40.642 39.000 0.201 0.000 1.129 2 F HN 0.597 nan 8.300 nan 0.000 0.486 3 T N 8.031 121.901 114.554 -1.140 0.000 2.770 3 T HA 0.313 4.662 4.350 -0.001 0.000 0.297 3 T C -2.660 171.167 174.700 -1.455 0.000 0.997 3 T CA -1.376 60.047 62.100 -1.127 0.000 0.949 3 T CB 1.086 69.234 68.868 -1.200 0.000 0.941 3 T HN 0.331 nan 8.240 nan 0.000 0.457 4 P HA 0.236 nan 4.420 nan 0.000 0.265 4 P C -0.425 176.686 177.300 -0.315 0.000 1.222 4 P CA 0.000 62.842 63.100 -0.431 0.000 0.767 4 P CB 0.487 32.153 31.700 -0.057 0.000 0.801 5 S N 2.796 118.369 115.700 -0.211 0.000 2.680 5 S HA 0.606 5.076 4.470 -0.001 0.000 0.140 5 S C -0.428 174.200 174.600 0.047 0.000 1.357 5 S CA 0.028 58.188 58.200 -0.067 0.000 1.201 5 S CB -0.670 62.505 63.200 -0.042 0.000 1.547 5 S HN 0.632 nan 8.310 nan 0.000 0.411 6 G N 1.307 110.147 108.800 0.067 0.000 2.321 6 G HA2 0.442 4.401 3.960 -0.001 0.000 0.296 6 G HA3 0.442 4.401 3.960 -0.001 0.000 0.296 6 G C -0.574 174.377 174.900 0.086 0.000 1.287 6 G CA 0.116 45.273 45.100 0.095 0.000 0.846 6 G HN 0.845 nan 8.290 nan 0.000 0.508 7 T N -1.992 112.613 114.554 0.084 0.000 2.902 7 T HA 0.662 5.012 4.350 -0.001 0.000 0.280 7 T C -0.062 174.681 174.700 0.072 0.000 0.992 7 T CA -0.248 61.892 62.100 0.066 0.000 1.015 7 T CB 1.689 70.588 68.868 0.051 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.412 115.997 114.554 0.053 0.000 2.749 8 T HA 0.622 4.971 4.350 -0.001 0.000 0.287 8 T C 0.528 175.243 174.700 0.026 0.000 0.970 8 T CA -0.563 61.563 62.100 0.043 0.000 0.980 8 T CB 0.839 69.728 68.868 0.036 0.000 0.924 8 T HN 0.947 nan 8.240 nan 0.000 0.456 9 G N 1.346 110.156 108.800 0.017 0.000 2.461 9 G HA2 0.621 4.580 3.960 -0.001 0.000 0.329 9 G HA3 0.621 4.580 3.960 -0.001 0.000 0.329 9 G C -0.831 174.060 174.900 -0.015 0.000 1.170 9 G CA -0.417 44.684 45.100 0.001 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.068 114.474 114.554 -0.020 0.000 2.971 10 T HA 0.542 4.892 4.350 -0.001 0.000 0.304 10 T C -0.650 174.031 174.700 -0.033 0.000 1.038 10 T CA -0.274 61.810 62.100 -0.026 0.000 1.007 10 T CB 1.396 70.256 68.868 -0.014 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.121 119.650 114.554 -0.042 0.000 2.801 11 T HA 0.425 4.774 4.350 -0.001 0.000 0.306 11 T C -0.391 174.298 174.700 -0.018 0.000 1.020 11 T CA -0.654 61.419 62.100 -0.045 0.000 0.948 11 T CB 0.413 69.236 68.868 -0.076 0.000 0.962 11 T HN 0.327 nan 8.240 nan 0.000 0.465 12 K N 2.792 123.186 120.400 -0.009 0.000 2.265 12 K HA 0.644 4.964 4.320 -0.001 0.000 0.267 12 K C -0.875 175.738 176.600 0.021 0.000 0.994 12 K CA -0.760 55.536 56.287 0.015 0.000 0.860 12 K CB 1.539 34.045 32.500 0.011 0.000 1.099 12 K HN 0.356 nan 8.250 nan 0.000 0.448 13 L N 1.347 122.604 121.223 0.056 0.000 2.385 13 L HA 0.482 4.822 4.340 -0.001 0.000 0.273 13 L C -1.026 175.911 176.870 0.112 0.000 0.990 13 L CA 0.035 54.907 54.840 0.052 0.000 0.821 13 L CB 2.405 44.473 42.059 0.016 0.000 1.279 13 L HN 0.478 nan 8.230 nan 0.000 0.412 14 T N 4.381 118.981 114.554 0.077 0.000 2.756 14 T HA 0.498 4.848 4.350 -0.001 0.000 0.290 14 T C -0.640 174.109 174.700 0.083 0.000 0.985 14 T CA -0.243 61.916 62.100 0.099 0.000 0.955 14 T CB 0.934 69.835 68.868 0.055 0.000 0.930 14 T HN 0.392 nan 8.240 nan 0.000 0.451 15 V N 5.703 125.697 119.914 0.134 0.000 2.432 15 V HA 0.555 4.675 4.120 -0.001 0.000 0.275 15 V C 0.738 176.874 176.094 0.068 0.000 1.043 15 V CA -0.495 61.845 62.300 0.066 0.000 0.925 15 V CB 1.081 32.923 31.823 0.032 0.000 0.985 15 V HN 1.076 nan 8.190 nan 0.000 0.466 16 T N 1.502 116.076 114.554 0.033 0.000 2.901 16 T HA 0.601 4.950 4.350 -0.001 0.000 0.293 16 T C -0.459 174.252 174.700 0.017 0.000 1.084 16 T CA -0.961 61.156 62.100 0.028 0.000 1.008 16 T CB 2.152 71.033 68.868 0.022 0.000 1.170 16 T HN 0.446 nan 8.240 nan 0.000 0.509 17 E N 0.737 120.946 120.200 0.016 0.000 2.376 17 E HA 0.147 4.497 4.350 -0.001 0.000 0.254 17 E C 1.255 177.859 176.600 0.007 0.000 1.213 17 E CA -0.528 55.878 56.400 0.011 0.000 0.945 17 E CB 0.504 30.211 29.700 0.011 0.000 1.057 17 E HN 0.692 nan 8.360 nan 0.000 0.479 18 E N 0.048 120.251 120.200 0.004 0.000 2.187 18 E HA -0.184 4.165 4.350 -0.001 0.000 0.199 18 E C 0.945 177.547 176.600 0.003 0.000 1.004 18 E CA 0.766 57.168 56.400 0.003 0.000 0.813 18 E CB -0.356 29.345 29.700 0.002 0.000 0.736 18 E HN 0.302 nan 8.360 nan 0.000 0.468 19 C N 3.388 122.690 119.300 0.004 0.000 2.203 19 C HA 0.232 4.691 4.460 -0.001 0.000 0.413 19 C C 0.397 175.390 174.990 0.006 0.000 1.054 19 C CA -0.757 58.263 59.018 0.004 0.000 1.496 19 C CB -1.488 26.255 27.740 0.004 0.000 1.573 19 C HN 0.218 nan 8.230 nan 0.000 0.498 20 Q N 3.058 122.861 119.800 0.006 0.000 2.279 20 Q HA 0.522 4.862 4.340 -0.001 0.000 0.256 20 Q C -1.372 174.632 176.000 0.006 0.000 0.937 20 Q CA -0.278 55.529 55.803 0.007 0.000 0.933 20 Q CB 1.360 30.102 28.738 0.007 0.000 1.189 20 Q HN 0.477 nan 8.270 nan 0.000 0.417 21 V N 5.278 125.196 119.914 0.006 0.000 2.284 21 V HA 0.249 4.368 4.120 -0.001 0.000 0.274 21 V C -0.213 175.884 176.094 0.005 0.000 1.023 21 V CA -0.851 61.451 62.300 0.005 0.000 0.808 21 V CB 0.913 32.738 31.823 0.004 0.000 1.035 21 V HN 0.784 nan 8.190 nan 0.000 0.445 22 R N 4.217 124.719 120.500 0.004 0.000 2.309 22 R HA 0.296 4.635 4.340 -0.001 0.000 0.331 22 R C -0.562 175.739 176.300 0.003 0.000 1.116 22 R CA -0.244 55.858 56.100 0.004 0.000 0.970 22 R CB 0.420 30.722 30.300 0.003 0.000 1.024 22 R HN 0.350 nan 8.270 nan 0.000 0.472 23 V N 3.372 123.288 119.914 0.003 0.000 2.406 23 V HA 0.492 4.611 4.120 -0.001 0.000 0.272 23 V C 1.055 177.150 176.094 0.001 0.000 1.043 23 V CA 1.087 63.388 62.300 0.002 0.000 0.915 23 V CB 0.794 32.618 31.823 0.002 0.000 0.988 23 V HN 1.092 nan 8.190 nan 0.000 0.466 24 G N 4.907 113.707 108.800 0.001 0.000 2.384 24 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.200 24 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.200 24 G C -0.846 174.054 174.900 -0.000 0.000 1.205 24 G CA -0.053 45.047 45.100 0.000 0.000 1.116 24 G HN 0.733 nan 8.290 nan 0.000 0.547 25 D N -0.579 119.820 120.400 -0.000 0.000 2.145 25 D HA 0.413 5.053 4.640 -0.001 0.000 0.157 25 D C -1.111 175.188 176.300 -0.002 0.000 1.106 25 D CA -0.251 53.749 54.000 -0.001 0.000 0.890 25 D CB 0.945 41.744 40.800 -0.001 0.000 3.058 25 D HN 0.790 nan 8.370 nan 0.000 0.495 26 L N 2.105 123.326 121.223 -0.002 0.000 2.389 26 L HA 0.841 5.180 4.340 -0.001 0.000 0.249 26 L C -0.943 175.925 176.870 -0.003 0.000 1.083 26 L CA -0.122 54.717 54.840 -0.003 0.000 0.876 26 L CB 1.912 43.969 42.059 -0.004 0.000 1.489 26 L HN 0.650 nan 8.230 nan 0.000 0.412 27 T N -1.059 113.494 114.554 -0.003 0.000 2.661 27 T HA 0.454 4.803 4.350 -0.001 0.000 0.305 27 T C -1.453 173.245 174.700 -0.004 0.000 1.441 27 T CA -0.359 61.739 62.100 -0.002 0.000 0.999 27 T CB 1.037 69.907 68.868 0.003 0.000 1.650 27 T HN 0.300 nan 8.240 nan 0.000 0.489 28 V N 2.141 122.052 119.914 -0.005 0.000 2.247 28 V HA 0.696 4.815 4.120 -0.001 0.000 0.262 28 V C 0.779 176.872 176.094 -0.002 0.000 1.096 28 V CA -0.282 62.012 62.300 -0.010 0.000 0.895 28 V CB -0.333 31.478 31.823 -0.021 0.000 1.141 28 V HN 1.080 nan 8.190 nan 0.000 0.478 29 A N 4.921 127.741 122.820 -0.000 0.000 2.309 29 A HA 0.825 5.144 4.320 -0.001 0.000 0.298 29 A C -0.122 177.460 177.584 -0.002 0.000 1.165 29 A CA -0.505 51.535 52.037 0.005 0.000 0.821 29 A CB 0.850 19.855 19.000 0.008 0.000 1.102 29 A HN 0.673 nan 8.150 nan 0.000 0.500 30 K N 0.705 121.103 120.400 -0.004 0.000 2.525 30 K HA 0.461 4.780 4.320 -0.001 0.000 0.254 30 K C -0.405 176.188 176.600 -0.012 0.000 0.934 30 K CA -0.410 55.870 56.287 -0.013 0.000 0.802 30 K CB 1.981 34.465 32.500 -0.027 0.000 1.295 30 K HN 0.855 nan 8.250 nan 0.000 0.433 31 T N -0.144 114.404 114.554 -0.009 0.000 2.910 31 T HA 0.197 4.547 4.350 -0.001 0.000 0.293 31 T C 1.071 175.761 174.700 -0.017 0.000 1.015 31 T CA -0.425 61.671 62.100 -0.007 0.000 1.094 31 T CB 1.024 69.890 68.868 -0.003 0.000 0.968 31 T HN 0.647 nan 8.240 nan 0.000 0.521 32 R N 2.040 122.531 120.500 -0.016 0.000 2.154 32 R HA -0.079 4.261 4.340 -0.001 0.000 0.248 32 R C 2.643 178.931 176.300 -0.020 0.000 1.155 32 R CA 1.490 57.575 56.100 -0.024 0.000 0.979 32 R CB -1.107 29.184 30.300 -0.014 0.000 0.869 32 R HN 0.851 nan 8.270 nan 0.000 0.452 33 G N 1.435 110.228 108.800 -0.012 0.000 2.422 33 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 33 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 33 G C 1.194 176.089 174.900 -0.009 0.000 1.146 33 G CA 0.387 45.482 45.100 -0.009 0.000 0.769 33 G HN 0.410 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 -0.001 0.000 0.208 34 Q C 1.286 177.279 176.000 -0.012 0.000 0.958 34 Q CA -0.030 55.768 55.803 -0.009 0.000 0.932 34 Q CB -0.017 28.715 28.738 -0.009 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 -0.001 0.000 0.250 35 L C 0.903 177.766 176.870 -0.012 0.000 1.320 35 L CA -0.258 54.565 54.840 -0.028 0.000 1.163 35 L CB -1.136 40.891 42.059 -0.053 0.000 1.542 35 L HN 0.208 nan 8.230 nan 0.000 0.428 36 T N -4.337 110.216 114.554 -0.002 0.000 2.754 36 T HA 0.090 4.440 4.350 -0.001 0.000 0.286 36 T C 0.147 174.855 174.700 0.013 0.000 0.997 36 T CA -0.812 61.290 62.100 0.003 0.000 0.982 36 T CB 1.525 70.396 68.868 0.004 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.006 120.400 120.400 0.010 0.000 2.414 37 D HA 0.388 5.028 4.640 -0.001 0.000 0.242 37 D C 1.220 177.532 176.300 0.020 0.000 1.129 37 D CA 1.272 55.281 54.000 0.015 0.000 0.885 37 D CB 0.137 40.939 40.800 0.002 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.040 124.881 122.820 0.035 0.000 3.661 38 A HA -0.184 4.135 4.320 -0.001 0.000 0.269 38 A C 1.008 178.664 177.584 0.121 0.000 1.056 38 A CA 1.121 53.178 52.037 0.032 0.000 1.159 38 A CB -2.402 16.577 19.000 -0.035 0.000 1.105 38 A HN 1.318 nan 8.150 nan 0.000 0.907 39 A N 0.768 123.647 122.820 0.098 0.000 2.545 39 A HA 0.479 4.798 4.320 -0.001 0.000 0.253 39 A C -1.497 176.173 177.584 0.145 0.000 1.074 39 A CA 0.160 52.254 52.037 0.096 0.000 0.760 39 A CB -0.259 18.765 19.000 0.040 0.000 1.005 39 A HN 0.543 nan 8.150 nan 0.000 0.506 40 P HA 0.243 nan 4.420 nan 0.000 0.287 40 P C 0.129 177.372 177.300 -0.095 0.000 1.281 40 P CA -0.278 62.831 63.100 0.014 0.000 0.781 40 P CB 0.994 32.738 31.700 0.073 0.000 0.903 41 I N 2.542 123.000 120.570 -0.187 0.000 6.622 41 I HA 0.305 4.475 4.170 -0.001 0.000 0.221 41 I C 1.725 177.750 176.117 -0.154 0.000 0.836 41 I CA 0.090 61.307 61.300 -0.139 0.000 1.756 41 I CB -1.400 36.520 38.000 -0.133 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.285 109.992 108.800 -0.155 0.000 2.583 42 G HA2 0.665 4.625 3.960 -0.001 0.000 0.280 42 G HA3 0.665 4.625 3.960 -0.001 0.000 0.280 42 G C -2.746 172.044 174.900 -0.184 0.000 1.376 42 G CA -0.741 44.278 45.100 -0.135 0.000 1.043 42 G HN 0.350 nan 8.290 nan 0.000 0.538 43 P HA 0.476 nan 4.420 nan 0.000 0.349 43 P C -1.574 175.668 177.300 -0.098 0.000 1.466 43 P CA -0.589 62.429 63.100 -0.138 0.000 1.360 43 P CB 3.015 34.652 31.700 -0.104 0.000 2.250 44 V N 1.131 120.990 119.914 -0.092 0.000 2.417 44 V HA 0.438 4.557 4.120 -0.001 0.000 0.291 44 V C 0.350 176.432 176.094 -0.020 0.000 1.024 44 V CA -0.364 61.901 62.300 -0.059 0.000 0.861 44 V CB 1.499 33.276 31.823 -0.077 0.000 0.985 44 V HN 0.603 nan 8.190 nan 0.000 0.436 45 T N 2.893 117.439 114.554 -0.012 0.000 2.743 45 T HA 0.656 5.006 4.350 -0.001 0.000 0.293 45 T C -0.282 174.429 174.700 0.019 0.000 0.945 45 T CA -0.545 61.550 62.100 -0.009 0.000 1.030 45 T CB 1.348 70.202 68.868 -0.024 0.000 0.912 45 T HN 0.320 nan 8.240 nan 0.000 0.483 46 V N 3.108 123.040 119.914 0.031 0.000 2.581 46 V HA 0.604 4.723 4.120 -0.001 0.000 0.303 46 V C -0.266 175.827 176.094 -0.003 0.000 1.041 46 V CA -0.801 61.561 62.300 0.103 0.000 0.907 46 V CB 1.813 33.852 31.823 0.359 0.000 0.994 46 V HN 0.942 nan 8.190 nan 0.000 0.442 47 Q N 2.836 122.672 119.800 0.059 0.000 2.786 47 Q HA 0.649 4.988 4.340 -0.001 0.000 0.240 47 Q C -0.796 175.256 176.000 0.088 0.000 0.928 47 Q CA -0.127 55.685 55.803 0.016 0.000 0.721 47 Q CB 1.446 30.180 28.738 -0.007 0.000 1.318 47 Q HN 0.989 nan 8.270 nan 0.000 0.474 48 A N 4.279 127.182 122.820 0.138 0.000 2.289 48 A HA 0.779 5.098 4.320 -0.001 0.000 0.298 48 A C -1.087 176.561 177.584 0.107 0.000 1.208 48 A CA -0.309 51.830 52.037 0.169 0.000 0.845 48 A CB 0.395 19.555 19.000 0.265 0.000 1.125 48 A HN 0.708 nan 8.150 nan 0.000 0.517 49 L N 1.632 122.908 121.223 0.087 0.000 2.401 49 L HA 0.680 5.019 4.340 -0.001 0.000 0.266 49 L C 1.051 177.949 176.870 0.046 0.000 0.991 49 L CA -0.130 54.743 54.840 0.055 0.000 0.818 49 L CB 2.121 44.202 42.059 0.037 0.000 1.321 49 L HN 1.168 nan 8.230 nan 0.000 0.413 50 G N 1.098 109.914 108.800 0.027 0.000 2.143 50 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.248 50 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.248 50 G C 0.233 175.126 174.900 -0.012 0.000 0.991 50 G CA 0.146 45.249 45.100 0.006 0.000 0.689 50 G HN 0.642 nan 8.290 nan 0.000 0.522 51 C N 0.742 120.049 119.300 0.011 0.000 2.352 51 C HA 0.288 4.747 4.460 -0.001 0.000 0.321 51 C C 1.879 176.863 174.990 -0.011 0.000 1.407 51 C CA -0.161 58.853 59.018 -0.005 0.000 1.783 51 C CB -1.506 26.273 27.740 0.065 0.000 2.698 51 C HN 0.568 nan 8.230 nan 0.000 0.555 52 N N 1.491 120.177 118.700 -0.023 0.000 2.381 52 N HA -0.017 4.722 4.740 -0.001 0.000 0.182 52 N C 1.347 176.837 175.510 -0.033 0.000 1.025 52 N CA 1.126 54.166 53.050 -0.017 0.000 0.888 52 N CB 0.041 38.519 38.487 -0.015 0.000 0.965 52 N HN 0.603 nan 8.380 nan 0.000 0.438 53 A N -0.648 122.134 122.820 -0.062 0.000 2.545 53 A HA 0.303 4.623 4.320 -0.001 0.000 0.263 53 A C 0.583 178.114 177.584 -0.088 0.000 1.202 53 A CA -0.311 51.684 52.037 -0.069 0.000 0.959 53 A CB 0.600 19.553 19.000 -0.079 0.000 1.124 53 A HN -0.047 nan 8.150 nan 0.000 0.543 54 R N -0.595 119.848 120.500 -0.095 0.000 2.960 54 R HA 0.562 4.902 4.340 -0.001 0.000 0.249 54 R C -1.007 175.290 176.300 -0.004 0.000 1.192 54 R CA -0.639 55.406 56.100 -0.092 0.000 1.035 54 R CB 0.682 30.834 30.300 -0.245 0.000 1.234 54 R HN 0.282 nan 8.270 nan 0.000 0.493 55 Q N 0.926 120.766 119.800 0.067 0.000 2.368 55 Q HA 0.290 4.629 4.340 -0.001 0.000 0.263 55 Q C -0.672 175.419 176.000 0.150 0.000 1.009 55 Q CA -0.550 55.302 55.803 0.081 0.000 0.818 55 Q CB 2.194 31.012 28.738 0.134 0.000 1.239 55 Q HN 0.250 nan 8.270 nan 0.000 0.464 56 V N 2.008 121.972 119.914 0.083 0.000 2.694 56 V HA 0.295 4.414 4.120 -0.001 0.000 0.306 56 V C 0.233 176.468 176.094 0.236 0.000 1.054 56 V CA 0.383 62.800 62.300 0.195 0.000 1.161 56 V CB 0.425 32.391 31.823 0.238 0.000 0.916 56 V HN 0.835 nan 8.190 nan 0.000 0.490 57 A N 5.516 128.599 122.820 0.438 0.000 2.587 57 A HA 0.873 5.192 4.320 -0.001 0.000 0.293 57 A C -1.671 176.248 177.584 0.560 0.000 1.087 57 A CA -0.611 51.757 52.037 0.552 0.000 0.692 57 A CB 1.565 20.952 19.000 0.645 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.036 122.503 121.223 0.406 0.000 2.362 58 L HA 0.652 4.991 4.340 -0.001 0.000 0.275 58 L C -0.158 176.643 176.870 -0.113 0.000 0.998 58 L CA -0.395 54.554 54.840 0.183 0.000 0.820 58 L CB 1.657 43.815 42.059 0.165 0.000 1.270 58 L HN 0.817 nan 8.230 nan 0.000 0.415 59 K N 2.366 122.541 120.400 -0.376 0.000 2.358 59 K HA 0.850 5.170 4.320 -0.001 0.000 0.260 59 K C -0.729 175.732 176.600 -0.232 0.000 0.956 59 K CA -0.325 55.642 56.287 -0.532 0.000 0.834 59 K CB 1.596 33.368 32.500 -1.214 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.636 126.388 122.820 -0.113 0.000 2.316 60 A HA 0.315 4.634 4.320 -0.001 0.000 0.284 60 A C -0.654 176.910 177.584 -0.035 0.000 1.115 60 A CA -0.581 51.436 52.037 -0.034 0.000 0.812 60 A CB 0.302 19.383 19.000 0.135 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.797 121.183 120.400 -0.023 0.000 2.419 61 D HA 0.155 4.794 4.640 -0.001 0.000 0.236 61 D C 1.591 177.897 176.300 0.009 0.000 1.165 61 D CA 1.210 55.206 54.000 -0.007 0.000 0.882 61 D CB 0.605 41.404 40.800 -0.001 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.927 113.645 114.554 0.029 0.000 2.849 62 T HA -0.197 4.152 4.350 -0.001 0.000 0.270 62 T C 0.746 175.496 174.700 0.084 0.000 1.066 62 T CA 1.102 63.239 62.100 0.062 0.000 1.130 62 T CB -0.146 68.761 68.868 0.064 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.532 120.969 120.400 0.063 0.000 2.370 63 D HA 0.082 4.721 4.640 -0.001 0.000 0.230 63 D C 0.734 177.044 176.300 0.017 0.000 1.143 63 D CA -0.187 53.877 54.000 0.107 0.000 0.834 63 D CB -0.250 40.611 40.800 0.102 0.000 0.944 63 D HN 0.249 nan 8.370 nan 0.000 0.504 64 N N -0.303 118.281 118.700 -0.192 0.000 2.143 64 N HA 0.155 4.895 4.740 -0.001 0.000 0.222 64 N C -0.932 174.061 175.510 -0.862 0.000 1.264 64 N CA -0.202 52.532 53.050 -0.527 0.000 0.897 64 N CB 1.430 39.818 38.487 -0.165 0.000 1.092 64 N HN 0.218 nan 8.380 nan 0.000 0.516 65 F N 0.993 120.468 119.950 -0.792 0.000 2.654 65 F HA 0.440 4.966 4.527 -0.001 0.000 0.308 65 F C -1.728 174.030 175.800 -0.070 0.000 1.108 65 F CA -0.675 57.016 58.000 -0.514 0.000 0.957 65 F CB 1.905 40.676 39.000 -0.382 0.000 1.309 65 F HN -0.162 nan 8.300 nan 0.000 0.446 66 E N 4.132 123.913 120.200 -0.699 0.000 2.677 66 E HA 0.275 4.624 4.350 -0.001 0.000 0.330 66 E C -1.212 175.081 176.600 -0.512 0.000 0.933 66 E CA -0.392 55.832 56.400 -0.293 0.000 0.797 66 E CB 1.285 31.078 29.700 0.155 0.000 1.326 66 E HN 0.623 nan 8.360 nan 0.000 0.404 67 Q N 2.391 121.974 119.800 -0.362 0.000 2.503 67 Q HA -0.172 4.168 4.340 -0.001 0.000 0.267 67 Q C 0.516 176.326 176.000 -0.317 0.000 1.030 67 Q CA 2.183 57.853 55.803 -0.221 0.000 1.041 67 Q CB -1.878 26.777 28.738 -0.138 0.000 1.406 67 Q HN 1.469 nan 8.270 nan 0.000 0.524 68 G N -1.088 107.351 108.800 -0.603 0.000 2.147 68 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 68 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 68 G C -0.140 174.486 174.900 -0.456 0.000 1.005 68 G CA 0.361 45.323 45.100 -0.230 0.000 0.713 68 G HN 0.132 nan 8.290 nan 0.000 0.515 69 K N -0.439 119.397 120.400 -0.939 0.000 2.426 69 K HA 0.574 4.893 4.320 -0.001 0.000 0.254 69 K C -0.623 175.747 176.600 -0.384 0.000 0.936 69 K CA -0.654 55.398 56.287 -0.392 0.000 0.801 69 K CB 1.395 33.842 32.500 -0.087 0.000 1.139 69 K HN 0.082 nan 8.250 nan 0.000 0.424 70 F N 3.425 123.434 119.950 0.098 0.000 2.397 70 F HA 0.507 5.033 4.527 -0.001 0.000 0.331 70 F C 0.257 176.110 175.800 0.088 0.000 1.090 70 F CA -0.582 57.426 58.000 0.012 0.000 1.065 70 F CB 0.848 39.846 39.000 -0.002 0.000 1.184 70 F HN 0.410 nan 8.300 nan 0.000 0.499 71 F N 0.418 120.475 119.950 0.179 0.000 2.703 71 F HA 0.610 5.136 4.527 -0.001 0.000 0.308 71 F C -2.230 173.558 175.800 -0.021 0.000 1.126 71 F CA -1.629 56.342 58.000 -0.049 0.000 0.959 71 F CB 0.308 39.037 39.000 -0.452 0.000 1.297 71 F HN 0.123 nan 8.300 nan 0.000 0.441 72 L N 3.140 124.487 121.223 0.207 0.000 2.371 72 L HA 0.534 4.874 4.340 -0.001 0.000 0.272 72 L C -0.296 176.786 176.870 0.354 0.000 1.124 72 L CA -0.302 54.658 54.840 0.199 0.000 0.816 72 L CB 1.047 43.203 42.059 0.162 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.345 122.073 120.570 0.263 0.000 2.412 73 I HA 0.347 4.516 4.170 -0.001 0.000 0.296 73 I C 0.358 176.470 176.117 -0.009 0.000 0.987 73 I CA 0.318 61.739 61.300 0.202 0.000 1.180 73 I CB 1.779 39.880 38.000 0.169 0.000 1.340 73 I HN 0.576 nan 8.210 nan 0.000 0.455 74 S N 3.538 119.106 115.700 -0.221 0.000 2.593 74 S HA 0.089 4.559 4.470 -0.001 0.000 0.269 74 S C 0.821 175.251 174.600 -0.283 0.000 1.334 74 S CA -0.275 57.561 58.200 -0.606 0.000 1.015 74 S CB 0.465 63.275 63.200 -0.650 0.000 0.912 74 S HN 0.667 nan 8.310 nan 0.000 0.541 75 D N 1.586 121.822 120.400 -0.273 0.000 2.311 75 D HA -0.119 4.521 4.640 -0.001 0.000 0.212 75 D C 1.362 177.599 176.300 -0.104 0.000 0.972 75 D CA 1.094 55.008 54.000 -0.144 0.000 0.887 75 D CB -0.351 40.377 40.800 -0.120 0.000 0.915 75 D HN 0.800 nan 8.370 nan 0.000 0.497 76 N N -0.354 118.272 118.700 -0.122 0.000 2.314 76 N HA -0.070 4.670 4.740 -0.001 0.000 0.200 76 N C 0.272 175.749 175.510 -0.054 0.000 1.135 76 N CA -0.062 52.942 53.050 -0.077 0.000 0.835 76 N CB 0.001 38.443 38.487 -0.075 0.000 0.989 76 N HN -0.187 nan 8.380 nan 0.000 0.478 77 N N 0.701 119.370 118.700 -0.052 0.000 2.678 77 N HA -0.266 4.474 4.740 -0.001 0.000 0.249 77 N C 0.510 176.012 175.510 -0.014 0.000 1.119 77 N CA 1.125 54.166 53.050 -0.015 0.000 0.718 77 N CB -0.648 37.839 38.487 0.001 0.000 1.060 77 N HN 0.682 nan 8.380 nan 0.000 0.552 78 R N -0.718 119.759 120.500 -0.038 0.000 2.502 78 R HA 0.183 4.523 4.340 -0.001 0.000 0.174 78 R C -0.699 175.576 176.300 -0.042 0.000 1.201 78 R CA 0.213 56.292 56.100 -0.036 0.000 1.151 78 R CB 0.112 30.393 30.300 -0.033 0.000 1.202 78 R HN 0.166 nan 8.270 nan 0.000 0.509 79 D N 2.754 123.136 120.400 -0.029 0.000 2.424 79 D HA 0.102 4.742 4.640 -0.001 0.000 0.244 79 D C -0.727 175.636 176.300 0.105 0.000 1.134 79 D CA 0.562 54.589 54.000 0.044 0.000 0.881 79 D CB 1.292 42.169 40.800 0.129 0.000 1.191 79 D HN 0.281 nan 8.370 nan 0.000 0.445 80 K N 0.569 120.975 120.400 0.011 0.000 2.422 80 K HA 0.584 4.904 4.320 -0.001 0.000 0.251 80 K C -1.133 175.342 176.600 -0.208 0.000 0.933 80 K CA -1.078 55.139 56.287 -0.118 0.000 0.798 80 K CB 2.026 34.105 32.500 -0.701 0.000 1.238 80 K HN 0.133 nan 8.250 nan 0.000 0.428 81 L N 2.999 124.139 121.223 -0.137 0.000 2.295 81 L HA 0.382 4.722 4.340 -0.001 0.000 0.281 81 L C -1.500 175.323 176.870 -0.077 0.000 1.018 81 L CA -0.395 54.343 54.840 -0.169 0.000 0.841 81 L CB 0.244 42.139 42.059 -0.274 0.000 1.218 81 L HN 0.532 nan 8.230 nan 0.000 0.424 82 Y N 4.718 125.065 120.300 0.078 0.000 2.465 82 Y HA 0.419 4.968 4.550 -0.000 0.000 0.331 82 Y C 0.637 176.595 175.900 0.096 0.000 1.102 82 Y CA 0.175 58.358 58.100 0.138 0.000 1.358 82 Y CB 0.687 39.188 38.460 0.069 0.000 1.213 82 Y HN 0.506 nan 8.280 nan 0.000 0.525 83 V N 0.553 120.617 119.914 0.250 0.000 3.074 83 V HA 0.619 4.738 4.120 -0.001 0.000 0.314 83 V C -0.843 175.343 176.094 0.154 0.000 1.117 83 V CA -1.217 61.172 62.300 0.148 0.000 1.014 83 V CB 2.412 34.268 31.823 0.055 0.000 1.057 83 V HN 0.656 nan 8.190 nan 0.000 0.438 84 N N 1.881 120.647 118.700 0.110 0.000 2.372 84 N HA 0.581 5.320 4.740 -0.001 0.000 0.291 84 N C -1.126 174.370 175.510 -0.022 0.000 1.024 84 N CA -0.396 52.705 53.050 0.085 0.000 0.873 84 N CB 1.949 40.498 38.487 0.102 0.000 1.206 84 N HN 0.659 nan 8.380 nan 0.000 0.486 85 I N 2.859 123.297 120.570 -0.220 0.000 2.321 85 I HA 0.411 4.581 4.170 -0.001 0.000 0.291 85 I C 0.204 176.028 176.117 -0.488 0.000 0.998 85 I CA -0.456 60.519 61.300 -0.543 0.000 1.227 85 I CB 0.643 37.936 38.000 -1.177 0.000 1.368 85 I HN 0.388 nan 8.210 nan 0.000 0.466 86 R N 6.198 126.554 120.500 -0.240 0.000 2.561 86 R HA 0.512 4.852 4.340 -0.001 0.000 0.266 86 R C -3.175 173.096 176.300 -0.048 0.000 1.091 86 R CA -1.620 54.437 56.100 -0.070 0.000 0.927 86 R CB 1.957 32.282 30.300 0.042 0.000 1.240 86 R HN 0.233 nan 8.270 nan 0.000 0.449 87 P HA 0.064 nan 4.420 nan 0.000 0.272 87 P C 0.370 177.743 177.300 0.121 0.000 1.223 87 P CA -0.472 62.625 63.100 -0.005 0.000 0.784 87 P CB 0.617 32.275 31.700 -0.070 0.000 0.923 88 M N 0.318 120.023 119.600 0.174 0.000 2.086 88 M HA -0.067 4.413 4.480 -0.001 0.000 0.261 88 M C 0.979 177.375 176.300 0.159 0.000 1.067 88 M CA 1.502 56.895 55.300 0.155 0.000 1.116 88 M CB -1.668 31.011 32.600 0.133 0.000 1.348 88 M HN 0.471 nan 8.290 nan 0.000 0.407 89 D N -0.117 120.419 120.400 0.226 0.000 2.362 89 D HA -0.028 4.611 4.640 -0.001 0.000 0.242 89 D C -0.149 176.266 176.300 0.191 0.000 1.132 89 D CA -0.081 54.051 54.000 0.220 0.000 0.907 89 D CB 0.230 41.222 40.800 0.319 0.000 1.195 89 D HN 0.280 nan 8.370 nan 0.000 0.429 90 N N -0.170 118.617 118.700 0.145 0.000 2.416 90 N HA -0.031 4.709 4.740 -0.001 0.000 0.215 90 N C 0.001 175.589 175.510 0.129 0.000 1.208 90 N CA -0.402 52.717 53.050 0.115 0.000 0.834 90 N CB 0.140 38.673 38.487 0.077 0.000 1.072 90 N HN 0.429 nan 8.380 nan 0.000 0.472 91 S N 0.225 116.034 115.700 0.182 0.000 2.559 91 S HA 0.141 4.611 4.470 -0.001 0.000 0.282 91 S C 0.355 175.071 174.600 0.194 0.000 1.336 91 S CA -0.898 57.397 58.200 0.159 0.000 1.037 91 S CB 1.186 64.486 63.200 0.167 0.000 0.853 91 S HN 0.194 nan 8.310 nan 0.000 0.523 92 A N 2.426 125.261 122.820 0.025 0.000 2.289 92 A HA 0.613 4.933 4.320 -0.001 0.000 0.298 92 A C -0.710 176.754 177.584 -0.201 0.000 1.208 92 A CA -0.789 51.240 52.037 -0.014 0.000 0.845 92 A CB -0.152 18.799 19.000 -0.081 0.000 1.125 92 A HN 0.780 nan 8.150 nan 0.000 0.517 93 W N 0.200 121.266 121.300 -0.391 0.000 2.929 93 W HA 0.684 5.343 4.660 -0.001 0.000 0.345 93 W C 0.003 176.113 176.519 -0.682 0.000 1.151 93 W CA -0.196 56.728 57.345 -0.702 0.000 1.111 93 W CB 1.867 30.605 29.460 -1.203 0.000 1.449 93 W HN 0.539 nan 8.180 nan 0.000 0.572 94 T N 0.919 115.023 114.554 -0.749 0.000 2.893 94 T HA 0.560 4.909 4.350 -0.001 0.000 0.291 94 T C -0.895 173.474 174.700 -0.551 0.000 1.028 94 T CA -0.586 61.099 62.100 -0.693 0.000 0.995 94 T CB 1.419 69.655 68.868 -1.054 0.000 1.051 94 T HN 0.202 nan 8.240 nan 0.000 0.470 95 T N 2.824 117.294 114.554 -0.140 0.000 2.756 95 T HA 0.455 4.805 4.350 -0.001 0.000 0.290 95 T C -0.882 173.821 174.700 0.005 0.000 0.985 95 T CA -0.647 61.523 62.100 0.116 0.000 0.955 95 T CB 0.748 69.821 68.868 0.343 0.000 0.930 95 T HN 0.434 nan 8.240 nan 0.000 0.451 96 D N 3.391 123.767 120.400 -0.039 0.000 2.375 96 D HA 0.208 4.847 4.640 -0.001 0.000 0.259 96 D C -0.330 175.908 176.300 -0.103 0.000 1.235 96 D CA -0.555 53.430 54.000 -0.024 0.000 0.924 96 D CB 0.110 40.889 40.800 -0.036 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.324 120.954 118.700 -0.117 0.000 2.614 97 N HA -0.199 4.540 4.740 -0.001 0.000 0.276 97 N C 1.075 175.895 175.510 -1.149 0.000 1.119 97 N CA 1.454 54.267 53.050 -0.395 0.000 0.742 97 N CB -0.633 37.850 38.487 -0.006 0.000 0.900 97 N HN 0.753 nan 8.380 nan 0.000 0.549 98 G N -1.699 105.390 108.800 -2.853 0.000 2.212 98 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.266 98 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.266 98 G C 0.172 174.855 174.900 -0.361 0.000 0.978 98 G CA 0.411 44.582 45.100 -1.548 0.000 0.632 98 G HN 0.615 nan 8.290 nan 0.000 0.537 99 V N 0.682 120.441 119.914 -0.258 0.000 2.427 99 V HA 0.666 4.785 4.120 -0.001 0.000 0.286 99 V C -0.450 175.780 176.094 0.227 0.000 1.034 99 V CA -0.580 61.717 62.300 -0.005 0.000 0.893 99 V CB 1.574 33.419 31.823 0.035 0.000 0.982 99 V HN 0.326 nan 8.190 nan 0.000 0.452 100 F N 8.226 128.242 119.950 0.111 0.000 2.451 100 F HA 0.571 5.097 4.527 -0.001 0.000 0.367 100 F C -0.392 175.604 175.800 0.326 0.000 1.100 100 F CA -1.173 56.909 58.000 0.137 0.000 1.171 100 F CB 0.416 39.418 39.000 0.002 0.000 1.405 100 F HN 0.554 nan 8.300 nan 0.000 0.482 101 Y N 2.094 122.307 120.300 -0.146 0.000 2.453 101 Y HA 0.579 5.129 4.550 -0.001 0.000 0.326 101 Y C -0.434 175.115 175.900 -0.586 0.000 1.186 101 Y CA -1.698 56.277 58.100 -0.208 0.000 1.200 101 Y CB 0.707 39.013 38.460 -0.257 0.000 1.247 101 Y HN 0.409 nan 8.280 nan 0.000 0.482 102 K N 2.124 121.925 120.400 -0.998 0.000 2.276 102 K HA 0.186 4.506 4.320 -0.001 0.000 0.283 102 K C 0.179 176.375 176.600 -0.672 0.000 1.044 102 K CA -0.066 55.268 56.287 -1.589 0.000 0.944 102 K CB 0.435 31.728 32.500 -2.012 0.000 1.012 102 K HN 1.005 nan 8.250 nan 0.000 0.472 103 N N 1.943 120.284 118.700 -0.599 0.000 2.205 103 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 103 N C -0.551 174.851 175.510 -0.180 0.000 1.015 103 N CA 0.795 53.673 53.050 -0.287 0.000 0.862 103 N CB 0.132 38.472 38.487 -0.244 0.000 0.986 103 N HN 0.530 nan 8.380 nan 0.000 0.429 104 D N 0.357 120.607 120.400 -0.251 0.000 2.185 104 D HA 0.166 4.806 4.640 -0.001 0.000 0.247 104 D C 0.046 176.266 176.300 -0.134 0.000 1.027 104 D CA -0.495 53.416 54.000 -0.149 0.000 0.861 104 D CB 2.110 42.834 40.800 -0.126 0.000 1.202 104 D HN -0.120 nan 8.370 nan 0.000 0.453 105 V N -0.216 119.661 119.914 -0.062 0.000 3.441 105 V HA 0.825 4.944 4.120 -0.001 0.000 0.300 105 V C 0.543 176.627 176.094 -0.017 0.000 1.091 105 V CA 0.565 62.843 62.300 -0.036 0.000 1.099 105 V CB 0.491 32.301 31.823 -0.021 0.000 1.138 105 V HN 0.857 nan 8.190 nan 0.000 0.471 106 G N 1.635 110.438 108.800 0.005 0.000 2.515 106 G HA2 0.078 4.037 3.960 -0.001 0.000 0.686 106 G HA3 0.078 4.037 3.960 -0.001 0.000 0.686 106 G C -0.498 174.451 174.900 0.081 0.000 1.274 106 G CA -0.391 44.730 45.100 0.035 0.000 0.874 106 G HN 2.039 nan 8.290 nan 0.000 0.631 107 S N -0.242 115.512 115.700 0.091 0.000 2.405 107 S HA 0.480 4.949 4.470 -0.001 0.000 0.291 107 S C -0.290 174.427 174.600 0.195 0.000 1.137 107 S CA -0.122 58.154 58.200 0.127 0.000 1.061 107 S CB 0.725 63.970 63.200 0.075 0.000 1.001 107 S HN 0.986 nan 8.310 nan 0.000 0.507 108 W N 2.880 124.218 121.300 0.063 0.000 2.509 108 W HA 0.683 5.342 4.660 -0.001 0.000 0.351 108 W C 0.021 176.619 176.519 0.133 0.000 1.107 108 W CA -0.246 57.158 57.345 0.099 0.000 1.264 108 W CB 1.424 30.959 29.460 0.125 0.000 1.312 108 W HN 0.815 nan 8.180 nan 0.000 0.608 109 G N 1.601 109.819 108.800 -0.971 0.000 2.766 109 G HA2 0.614 4.573 3.960 -0.001 0.000 0.297 109 G HA3 0.614 4.573 3.960 -0.001 0.000 0.297 109 G C -0.986 173.063 174.900 -1.418 0.000 1.431 109 G CA 0.018 44.560 45.100 -0.930 0.000 1.042 109 G HN 1.263 nan 8.290 nan 0.000 0.542 110 G N -0.577 107.533 108.800 -1.151 0.000 2.356 110 G HA2 0.576 4.536 3.960 -0.001 0.000 0.281 110 G HA3 0.576 4.536 3.960 -0.001 0.000 0.281 110 G C -1.136 173.638 174.900 -0.211 0.000 1.246 110 G CA -0.186 44.532 45.100 -0.637 0.000 0.889 110 G HN 0.857 nan 8.290 nan 0.000 0.486 111 T N 1.277 115.847 114.554 0.025 0.000 2.823 111 T HA 0.599 4.948 4.350 -0.001 0.000 0.279 111 T C -0.260 174.527 174.700 0.146 0.000 0.998 111 T CA -0.295 61.847 62.100 0.071 0.000 0.994 111 T CB 1.157 70.042 68.868 0.028 0.000 0.960 111 T HN 0.372 nan 8.240 nan 0.000 0.448 112 I N 3.327 123.931 120.570 0.058 0.000 2.328 112 I HA 0.327 4.496 4.170 -0.001 0.000 0.287 112 I C 1.063 177.109 176.117 -0.119 0.000 1.012 112 I CA -0.423 60.850 61.300 -0.044 0.000 1.195 112 I CB 0.772 38.695 38.000 -0.128 0.000 1.350 112 I HN 0.701 nan 8.210 nan 0.000 0.464 113 G N 7.402 116.144 108.800 -0.097 0.000 2.403 113 G HA2 0.478 4.437 3.960 -0.001 0.000 0.259 113 G HA3 0.478 4.437 3.960 -0.001 0.000 0.259 113 G C -0.264 174.376 174.900 -0.434 0.000 1.244 113 G CA -0.325 44.621 45.100 -0.257 0.000 0.849 113 G HN 0.391 nan 8.290 nan 0.000 0.532 114 I N 2.174 122.353 120.570 -0.652 0.000 2.355 114 I HA 0.362 4.531 4.170 -0.001 0.000 0.288 114 I C -0.855 174.879 176.117 -0.639 0.000 0.999 114 I CA -1.216 59.796 61.300 -0.481 0.000 1.163 114 I CB 0.710 38.528 38.000 -0.304 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.226 124.485 120.300 -0.068 0.000 2.524 115 Y HA 0.498 5.048 4.550 -0.001 0.000 0.344 115 Y C 0.331 176.218 175.900 -0.022 0.000 1.012 115 Y CA -1.259 56.817 58.100 -0.041 0.000 1.068 115 Y CB 1.528 39.967 38.460 -0.035 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.873 121.870 119.914 0.138 0.000 2.529 116 V HA -0.039 4.081 4.120 -0.001 0.000 0.292 116 V C -0.164 175.988 176.094 0.097 0.000 1.028 116 V CA 0.080 62.431 62.300 0.085 0.000 1.074 116 V CB 0.516 32.367 31.823 0.046 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.568 125.032 120.400 0.108 0.000 2.468 117 D HA 0.483 5.122 4.640 -0.001 0.000 0.218 117 D C 0.418 176.754 176.300 0.059 0.000 1.155 117 D CA 1.135 55.189 54.000 0.090 0.000 0.924 117 D CB 0.131 41.005 40.800 0.124 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.369 112.187 108.800 0.030 0.000 2.862 118 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.686 118 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.686 118 G C -0.214 174.696 174.900 0.016 0.000 1.134 118 G CA -0.375 44.731 45.100 0.010 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.587 120.390 119.800 0.005 0.000 2.247 119 Q HA 0.415 4.754 4.340 -0.001 0.000 0.288 119 Q C 0.396 176.398 176.000 0.003 0.000 1.079 119 Q CA 1.057 56.862 55.803 0.003 0.000 0.932 119 Q CB 0.414 29.151 28.738 -0.003 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.873 122.673 119.800 0.001 0.000 2.506 120 Q HA 0.121 4.460 4.340 -0.001 0.000 0.380 120 Q C -0.050 175.938 176.000 -0.020 0.000 0.867 120 Q CA 0.221 56.023 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 -3.051 111.494 114.554 -0.014 0.000 3.163 121 T HA -0.003 4.347 4.350 -0.001 0.000 0.260 121 T C 0.908 175.600 174.700 -0.014 0.000 1.156 121 T CA 0.585 62.675 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 0.953 119.647 118.700 -0.010 0.000 2.236 122 N HA 0.048 4.787 4.740 -0.001 0.000 0.196 122 N C -0.225 175.285 175.510 -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 38.901 38.487 0.001 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.461 119.004 114.554 -0.018 0.000 2.831 123 T HA 0.046 4.396 4.350 -0.001 0.000 0.291 123 T C -2.245 172.470 174.700 0.024 0.000 0.981 123 T CA -0.566 61.519 62.100 -0.025 0.000 1.174 123 T CB 0.762 69.548 68.868 -0.138 0.000 0.929 123 T HN 0.173 nan 8.240 nan 0.000 0.532 124 P HA 0.172 nan 4.420 nan 0.000 0.266 124 P C -2.620 174.785 177.300 0.175 0.000 1.195 124 P CA -1.443 61.722 63.100 0.107 0.000 0.768 124 P CB -0.258 31.506 31.700 0.105 0.000 0.838 125 P HA 0.323 nan 4.420 nan 0.000 0.269 125 P C 0.456 177.853 177.300 0.161 0.000 1.215 125 P CA 0.707 63.888 63.100 0.135 0.000 0.780 125 P CB 0.243 31.984 31.700 0.069 0.000 0.898 126 G N 1.016 109.926 108.800 0.183 0.000 2.352 126 G HA2 0.049 4.008 3.960 -0.001 0.000 0.283 126 G HA3 0.049 4.008 3.960 -0.001 0.000 0.283 126 G C -1.797 173.141 174.900 0.064 0.000 1.308 126 G CA -0.717 44.409 45.100 0.045 0.000 0.892 126 G HN 0.439 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 5.223 4.740 -0.001 0.000 0.257 127 N C -1.361 174.040 175.510 -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 39.865 38.487 -0.044 0.000 1.144 127 N HN 0.410 nan 8.380 nan 0.000 0.500 128 Y N 0.425 120.721 120.300 -0.006 0.000 2.387 128 Y HA 0.440 4.989 4.550 -0.001 0.000 0.330 128 Y C 0.890 176.785 175.900 -0.007 0.000 1.133 128 Y CA -0.433 57.666 58.100 -0.002 0.000 1.152 128 Y CB 1.779 40.238 38.460 -0.003 0.000 1.215 128 Y HN 0.221 nan 8.280 nan 0.000 0.466 129 T N 3.168 117.798 114.554 0.126 0.000 2.883 129 T HA 0.546 4.895 4.350 -0.001 0.000 0.301 129 T C -1.907 172.819 174.700 0.043 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 1.948 123.171 121.223 0.001 0.000 2.504 130 L HA 0.572 4.911 4.340 -0.001 0.000 0.265 130 L C -0.794 176.044 176.870 -0.053 0.000 0.975 130 L CA -0.052 54.767 54.840 -0.036 0.000 0.864 130 L CB 1.394 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 6.070 120.597 114.554 -0.045 0.000 2.799 131 T HA 0.704 5.053 4.350 -0.001 0.000 0.286 131 T C -0.330 174.334 174.700 -0.060 0.000 0.973 131 T CA -0.164 61.912 62.100 -0.040 0.000 1.035 131 T CB 0.838 69.695 68.868 -0.019 0.000 0.932 131 T HN 0.464 nan 8.240 nan 0.000 0.469 132 L N 2.911 124.101 121.223 -0.056 0.000 2.410 132 L HA 0.529 4.868 4.340 -0.001 0.000 0.270 132 L C -0.074 176.792 176.870 -0.007 0.000 0.983 132 L CA -0.863 53.938 54.840 -0.064 0.000 0.822 132 L CB 2.360 44.359 42.059 -0.100 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.731 115.290 114.554 0.008 0.000 2.823 133 T HA 0.516 4.866 4.350 -0.001 0.000 0.279 133 T C 0.356 175.187 174.700 0.219 0.000 0.998 133 T CA -0.612 61.549 62.100 0.102 0.000 0.994 133 T CB 1.822 70.768 68.868 0.130 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.521 109.464 108.800 0.239 0.000 2.569 134 G HA2 0.603 4.563 3.960 -0.001 0.000 0.249 134 G HA3 0.603 4.563 3.960 -0.001 0.000 0.249 134 G C 0.154 175.277 174.900 0.372 0.000 1.216 134 G CA 0.031 45.310 45.100 0.299 0.000 0.845 134 G HN 1.080 nan 8.290 nan 0.000 0.568 135 G N -0.700 108.304 108.800 0.340 0.000 2.324 135 G HA2 0.554 4.513 3.960 -0.001 0.000 0.293 135 G HA3 0.554 4.513 3.960 -0.001 0.000 0.293 135 G C -1.312 173.644 174.900 0.093 0.000 1.297 135 G CA -0.349 44.727 45.100 -0.039 0.000 0.853 135 G HN 1.302 nan 8.290 nan 0.000 0.535 136 Y N -1.928 118.296 120.300 -0.126 0.000 2.598 136 Y HA 0.861 5.411 4.550 -0.001 0.000 0.340 136 Y C -0.239 175.693 175.900 0.053 0.000 1.038 136 Y CA -2.007 56.108 58.100 0.026 0.000 1.100 136 Y CB 1.776 40.227 38.460 -0.016 0.000 1.281 136 Y HN 0.753 nan 8.280 nan 0.000 0.488 137 W N 2.089 123.454 121.300 0.108 0.000 2.570 137 W HA 0.775 5.434 4.660 -0.001 0.000 0.337 137 W C -1.434 175.053 176.519 -0.053 0.000 1.067 137 W CA -0.764 56.526 57.345 -0.092 0.000 1.229 137 W CB 2.005 31.192 29.460 -0.454 0.000 1.355 137 W HN 0.970 nan 8.180 nan 0.000 0.555 138 A N 0.000 122.313 122.820 -0.846 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 138 A CA 0.000 51.693 52.037 -0.574 0.000 0.836 138 A CB 0.000 18.828 19.000 -0.287 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486