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_G 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 0.000 174.292 174.900 -1.013 0.000 0.946 0 G CA 0.000 44.653 45.100 -0.745 0.000 0.502 1 S N -1.189 113.817 115.700 -1.156 0.000 2.549 1 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 1 S C -1.465 172.844 174.600 -0.484 0.000 1.109 1 S CA -0.529 57.305 58.200 -0.611 0.000 0.905 1 S CB 1.343 64.370 63.200 -0.290 0.000 1.081 1 S HN 0.892 nan 8.310 nan 0.000 0.477 2 F N 2.715 122.577 119.950 -0.147 0.000 2.404 2 F HA 0.528 5.055 4.527 -0.000 0.000 0.345 2 F C 0.103 175.831 175.800 -0.120 0.000 1.110 2 F CA -0.004 58.015 58.000 0.031 0.000 1.130 2 F CB 0.936 40.079 39.000 0.238 0.000 1.129 2 F HN 0.355 nan 8.300 nan 0.000 0.500 3 T N 8.099 121.983 114.554 -1.117 0.000 2.770 3 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 3 T C -2.650 171.187 174.700 -1.437 0.000 0.997 3 T CA -1.373 60.062 62.100 -1.109 0.000 0.949 3 T CB 1.082 69.241 68.868 -1.182 0.000 0.941 3 T HN 0.334 nan 8.240 nan 0.000 0.457 4 P HA 0.236 nan 4.420 nan 0.000 0.265 4 P C -0.425 176.693 177.300 -0.304 0.000 1.222 4 P CA 0.000 62.850 63.100 -0.417 0.000 0.767 4 P CB 0.487 32.159 31.700 -0.047 0.000 0.801 5 S N 2.794 118.374 115.700 -0.200 0.000 2.680 5 S HA 0.606 5.076 4.470 -0.000 0.000 0.140 5 S C -0.428 174.205 174.600 0.055 0.000 1.357 5 S CA 0.028 58.194 58.200 -0.058 0.000 1.201 5 S CB -0.670 62.510 63.200 -0.032 0.000 1.547 5 S HN 0.633 nan 8.310 nan 0.000 0.411 6 G N 1.307 110.152 108.800 0.074 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 -0.575 174.380 174.900 0.091 0.000 1.287 6 G CA 0.117 45.277 45.100 0.101 0.000 0.846 6 G HN 0.846 nan 8.290 nan 0.000 0.508 7 T N -1.993 112.614 114.554 0.088 0.000 2.902 7 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 7 T C -0.064 174.681 174.700 0.075 0.000 0.992 7 T CA -0.250 61.892 62.100 0.069 0.000 1.015 7 T CB 1.691 70.590 68.868 0.053 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.407 115.994 114.554 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 0.046 0.000 0.980 8 T CB 0.841 69.733 68.868 0.039 0.000 0.924 8 T HN 0.947 nan 8.240 nan 0.000 0.456 9 G N 1.344 110.154 108.800 0.017 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 -0.832 174.058 174.900 -0.017 0.000 1.170 9 G CA -0.417 44.683 45.100 -0.000 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.069 114.471 114.554 -0.023 0.000 2.971 10 T HA 0.543 4.893 4.350 -0.000 0.000 0.304 10 T C -0.650 174.028 174.700 -0.037 0.000 1.038 10 T CA -0.275 61.808 62.100 -0.029 0.000 1.007 10 T CB 1.398 70.256 68.868 -0.016 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.131 119.657 114.554 -0.047 0.000 2.801 11 T HA 0.428 4.778 4.350 -0.000 0.000 0.306 11 T C -0.389 174.297 174.700 -0.024 0.000 1.020 11 T CA -0.654 61.415 62.100 -0.052 0.000 0.948 11 T CB 0.418 69.235 68.868 -0.084 0.000 0.962 11 T HN 0.329 nan 8.240 nan 0.000 0.465 12 K N 2.708 123.100 120.400 -0.014 0.000 2.235 12 K HA 0.653 4.973 4.320 -0.000 0.000 0.266 12 K C -0.962 175.648 176.600 0.017 0.000 0.980 12 K CA -0.821 55.472 56.287 0.010 0.000 0.849 12 K CB 1.480 33.984 32.500 0.007 0.000 1.098 12 K HN 0.272 nan 8.250 nan 0.000 0.445 13 L N 1.564 122.819 121.223 0.052 0.000 2.386 13 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 13 L C -1.072 175.862 176.870 0.107 0.000 0.993 13 L CA 0.014 54.883 54.840 0.048 0.000 0.819 13 L CB 2.449 44.516 42.059 0.013 0.000 1.294 13 L HN 0.536 nan 8.230 nan 0.000 0.414 14 T N 4.218 118.816 114.554 0.073 0.000 2.788 14 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 14 T C -0.597 174.151 174.700 0.080 0.000 1.009 14 T CA -0.293 61.864 62.100 0.095 0.000 0.949 14 T CB 0.853 69.753 68.868 0.052 0.000 0.946 14 T HN 0.362 nan 8.240 nan 0.000 0.453 15 V N 5.289 125.282 119.914 0.132 0.000 2.461 15 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 15 V C 0.843 176.979 176.094 0.070 0.000 1.047 15 V CA -0.461 61.879 62.300 0.067 0.000 0.955 15 V CB 0.818 32.669 31.823 0.046 0.000 0.988 15 V HN 1.057 nan 8.190 nan 0.000 0.471 16 T N 1.426 116.001 114.554 0.034 0.000 2.887 16 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 16 T C -0.415 174.295 174.700 0.017 0.000 1.087 16 T CA -0.971 61.146 62.100 0.028 0.000 1.009 16 T CB 2.105 70.986 68.868 0.021 0.000 1.203 16 T HN 0.461 nan 8.240 nan 0.000 0.518 17 E N 0.769 120.979 120.200 0.015 0.000 2.421 17 E HA 0.102 4.452 4.350 -0.000 0.000 0.253 17 E C 1.602 178.206 176.600 0.006 0.000 1.277 17 E CA -0.009 56.397 56.400 0.010 0.000 0.968 17 E CB 0.511 30.217 29.700 0.009 0.000 1.040 17 E HN 0.993 nan 8.360 nan 0.000 0.512 18 E N -0.483 119.719 120.200 0.003 0.000 2.118 18 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 18 E C 0.823 177.424 176.600 0.002 0.000 0.992 18 E CA 1.028 57.428 56.400 0.002 0.000 0.804 18 E CB -0.172 29.528 29.700 0.001 0.000 0.741 18 E HN 0.244 nan 8.360 nan 0.000 0.458 19 C N 3.392 122.694 119.300 0.003 0.000 2.311 19 C HA 0.168 4.628 4.460 -0.000 0.000 0.357 19 C C -0.001 174.992 174.990 0.005 0.000 1.086 19 C CA -0.622 58.398 59.018 0.003 0.000 1.486 19 C CB -1.461 26.281 27.740 0.003 0.000 1.974 19 C HN 0.493 nan 8.230 nan 0.000 0.508 20 Q N 4.335 124.137 119.800 0.004 0.000 2.256 20 Q HA 0.634 4.974 4.340 -0.000 0.000 0.257 20 Q C -1.576 174.427 176.000 0.004 0.000 0.936 20 Q CA -0.556 55.251 55.803 0.005 0.000 0.903 20 Q CB 1.667 30.409 28.738 0.005 0.000 1.263 20 Q HN 0.526 nan 8.270 nan 0.000 0.440 21 V N 5.028 124.945 119.914 0.005 0.000 2.289 21 V HA 0.301 4.420 4.120 -0.000 0.000 0.272 21 V C -0.381 175.715 176.094 0.004 0.000 1.026 21 V CA -0.865 61.438 62.300 0.004 0.000 0.807 21 V CB 0.829 32.654 31.823 0.003 0.000 1.044 21 V HN 0.786 nan 8.190 nan 0.000 0.443 22 R N 3.178 123.680 120.500 0.003 0.000 2.357 22 R HA 0.158 4.498 4.340 -0.000 0.000 0.330 22 R C 0.394 176.695 176.300 0.002 0.000 1.102 22 R CA -0.142 55.960 56.100 0.003 0.000 0.974 22 R CB 0.899 31.200 30.300 0.002 0.000 1.002 22 R HN 0.430 nan 8.270 nan 0.000 0.463 23 V N 3.078 122.993 119.914 0.002 0.000 3.337 23 V HA 0.164 4.284 4.120 -0.000 0.000 0.343 23 V C 0.793 176.887 176.094 0.000 0.000 1.302 23 V CA 0.678 62.978 62.300 0.001 0.000 1.268 23 V CB -0.004 31.819 31.823 0.001 0.000 1.185 23 V HN 0.908 nan 8.190 nan 0.000 0.447 24 G N -0.624 108.176 108.800 0.000 0.000 3.387 24 G HA2 0.382 4.342 3.960 -0.000 0.000 0.194 24 G HA3 0.382 4.342 3.960 -0.000 0.000 0.194 24 G C -0.158 174.742 174.900 -0.001 0.000 1.417 24 G CA 0.700 45.800 45.100 -0.000 0.000 0.777 24 G HN 0.226 nan 8.290 nan 0.000 0.721 25 D N -2.195 118.205 120.400 -0.001 0.000 4.009 25 D HA -0.036 4.604 4.640 -0.000 0.000 0.329 25 D C -0.339 175.960 176.300 -0.003 0.000 0.558 25 D CA -0.197 53.802 54.000 -0.002 0.000 0.776 25 D CB -0.262 40.536 40.800 -0.002 0.000 1.651 25 D HN 0.217 nan 8.370 nan 0.000 0.171 26 L N 1.385 122.607 121.223 -0.003 0.000 2.511 26 L HA 0.558 4.898 4.340 -0.000 0.000 0.252 26 L C -1.195 175.673 176.870 -0.003 0.000 1.542 26 L CA 0.292 55.129 54.840 -0.004 0.000 0.822 26 L CB 1.203 43.260 42.059 -0.003 0.000 1.050 26 L HN -0.023 nan 8.230 nan 0.000 0.516 27 T N -0.054 114.497 114.554 -0.004 0.000 2.831 27 T HA 0.325 4.675 4.350 -0.000 0.000 0.333 27 T C -1.494 173.203 174.700 -0.004 0.000 1.684 27 T CA -0.360 61.738 62.100 -0.003 0.000 1.049 27 T CB 1.334 70.203 68.868 0.002 0.000 1.518 27 T HN -0.135 nan 8.240 nan 0.000 0.491 28 V N 3.402 123.313 119.914 -0.006 0.000 2.322 28 V HA 0.678 4.798 4.120 -0.000 0.000 0.258 28 V C 0.762 176.854 176.094 -0.002 0.000 1.074 28 V CA 0.066 62.360 62.300 -0.010 0.000 0.909 28 V CB -0.022 31.789 31.823 -0.020 0.000 1.090 28 V HN 1.030 nan 8.190 nan 0.000 0.486 29 A N 6.111 128.931 122.820 -0.001 0.000 2.325 29 A HA 0.899 5.219 4.320 -0.000 0.000 0.333 29 A C -0.254 177.328 177.584 -0.003 0.000 1.155 29 A CA -0.661 51.379 52.037 0.005 0.000 0.814 29 A CB 1.231 20.236 19.000 0.007 0.000 1.206 29 A HN 0.708 nan 8.150 nan 0.000 0.482 30 K N -0.028 120.370 120.400 -0.003 0.000 2.536 30 K HA 0.556 4.876 4.320 -0.000 0.000 0.269 30 K C -0.957 175.637 176.600 -0.011 0.000 0.965 30 K CA -0.544 55.736 56.287 -0.012 0.000 0.860 30 K CB 2.329 34.814 32.500 -0.026 0.000 1.423 30 K HN 0.820 nan 8.250 nan 0.000 0.438 31 T N -0.887 113.660 114.554 -0.012 0.000 2.875 31 T HA 0.238 4.588 4.350 -0.000 0.000 0.284 31 T C 1.084 175.773 174.700 -0.019 0.000 0.995 31 T CA -0.860 61.234 62.100 -0.009 0.000 1.060 31 T CB 1.216 70.081 68.868 -0.005 0.000 0.967 31 T HN 0.684 nan 8.240 nan 0.000 0.476 32 R N 1.922 122.411 120.500 -0.018 0.000 2.185 32 R HA -0.127 4.213 4.340 -0.000 0.000 0.247 32 R C 2.276 178.562 176.300 -0.022 0.000 1.159 32 R CA 1.596 57.680 56.100 -0.026 0.000 0.988 32 R CB -1.348 28.942 30.300 -0.016 0.000 0.871 32 R HN 0.772 nan 8.270 nan 0.000 0.458 33 G N 1.650 110.441 108.800 -0.014 0.000 2.408 33 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 33 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 33 G C 1.278 176.171 174.900 -0.012 0.000 1.150 33 G CA 0.314 45.407 45.100 -0.011 0.000 0.776 33 G HN 0.441 nan 8.290 nan 0.000 0.542 34 Q N -0.142 119.650 119.800 -0.014 0.000 2.472 34 Q HA 0.225 4.565 4.340 -0.000 0.000 0.208 34 Q C 1.266 177.256 176.000 -0.016 0.000 0.958 34 Q CA -0.022 55.773 55.803 -0.013 0.000 0.932 34 Q CB -0.020 28.711 28.738 -0.013 0.000 1.007 34 Q HN 0.380 nan 8.270 nan 0.000 0.508 35 L N 2.894 124.101 121.223 -0.026 0.000 2.930 35 L HA 0.060 4.400 4.340 -0.000 0.000 0.250 35 L C 0.903 177.763 176.870 -0.016 0.000 1.320 35 L CA -0.257 54.563 54.840 -0.032 0.000 1.163 35 L CB -1.137 40.887 42.059 -0.058 0.000 1.542 35 L HN 0.209 nan 8.230 nan 0.000 0.428 36 T N -4.340 110.210 114.554 -0.006 0.000 2.754 36 T HA 0.091 4.441 4.350 -0.000 0.000 0.286 36 T C 0.146 174.851 174.700 0.008 0.000 0.997 36 T CA -0.813 61.287 62.100 -0.001 0.000 0.982 36 T CB 1.528 70.396 68.868 0.000 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.008 120.396 120.400 0.005 0.000 2.414 37 D HA 0.388 5.028 4.640 -0.000 0.000 0.242 37 D C 1.220 177.529 176.300 0.015 0.000 1.129 37 D CA 1.271 55.277 54.000 0.009 0.000 0.885 37 D CB 0.138 40.937 40.800 -0.003 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.041 124.878 122.820 0.029 0.000 3.661 38 A HA -0.184 4.136 4.320 -0.000 0.000 0.269 38 A C 1.008 178.662 177.584 0.116 0.000 1.056 38 A CA 1.121 53.174 52.037 0.027 0.000 1.159 38 A CB -2.403 16.573 19.000 -0.040 0.000 1.105 38 A HN 1.319 nan 8.150 nan 0.000 0.907 39 A N 0.770 123.645 122.820 0.092 0.000 2.545 39 A HA 0.479 4.799 4.320 -0.000 0.000 0.253 39 A C -1.496 176.171 177.584 0.138 0.000 1.074 39 A CA 0.162 52.253 52.037 0.090 0.000 0.760 39 A CB -0.261 18.760 19.000 0.035 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 0.128 177.367 177.300 -0.102 0.000 1.281 40 P CA -0.278 62.827 63.100 0.008 0.000 0.781 40 P CB 0.995 32.736 31.700 0.067 0.000 0.903 41 I N 2.539 122.993 120.570 -0.195 0.000 6.622 41 I HA 0.306 4.476 4.170 -0.000 0.000 0.221 41 I C 1.725 177.746 176.117 -0.161 0.000 0.836 41 I CA 0.088 61.300 61.300 -0.146 0.000 1.756 41 I CB -1.397 36.518 38.000 -0.142 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.316 110.018 108.800 -0.163 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 -2.747 172.038 174.900 -0.192 0.000 1.376 42 G CA -0.745 44.269 45.100 -0.142 0.000 1.043 42 G HN 0.352 nan 8.290 nan 0.000 0.538 43 P HA 0.447 nan 4.420 nan 0.000 0.349 43 P C -1.521 175.715 177.300 -0.106 0.000 1.533 43 P CA -0.566 62.446 63.100 -0.147 0.000 1.373 43 P CB 2.970 34.604 31.700 -0.110 0.000 2.166 44 V N 1.665 121.516 119.914 -0.105 0.000 2.384 44 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 44 V C 0.455 176.530 176.094 -0.032 0.000 1.020 44 V CA -0.295 61.961 62.300 -0.072 0.000 0.850 44 V CB 1.392 33.159 31.823 -0.093 0.000 0.987 44 V HN 0.598 nan 8.190 nan 0.000 0.436 45 T N 3.106 117.647 114.554 -0.021 0.000 2.749 45 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 45 T C -0.262 174.444 174.700 0.010 0.000 0.936 45 T CA -0.521 61.570 62.100 -0.015 0.000 1.060 45 T CB 1.273 70.125 68.868 -0.027 0.000 0.904 45 T HN 0.309 nan 8.240 nan 0.000 0.500 46 V N 3.124 123.051 119.914 0.022 0.000 2.581 46 V HA 0.602 4.722 4.120 -0.000 0.000 0.303 46 V C -0.250 175.832 176.094 -0.020 0.000 1.041 46 V CA -0.811 61.540 62.300 0.084 0.000 0.907 46 V CB 1.839 33.845 31.823 0.305 0.000 0.994 46 V HN 0.942 nan 8.190 nan 0.000 0.442 47 Q N 2.768 122.592 119.800 0.039 0.000 2.786 47 Q HA 0.645 4.985 4.340 -0.000 0.000 0.240 47 Q C -0.794 175.248 176.000 0.070 0.000 0.928 47 Q CA -0.134 55.667 55.803 -0.003 0.000 0.721 47 Q CB 1.433 30.159 28.738 -0.020 0.000 1.318 47 Q HN 0.990 nan 8.270 nan 0.000 0.474 48 A N 4.263 127.153 122.820 0.116 0.000 2.289 48 A HA 0.773 5.093 4.320 -0.000 0.000 0.298 48 A C -1.070 176.573 177.584 0.099 0.000 1.208 48 A CA -0.287 51.845 52.037 0.158 0.000 0.845 48 A CB 0.377 19.532 19.000 0.259 0.000 1.125 48 A HN 0.707 nan 8.150 nan 0.000 0.517 49 L N 1.707 122.980 121.223 0.083 0.000 2.408 49 L HA 0.672 5.012 4.340 -0.000 0.000 0.268 49 L C 1.015 177.913 176.870 0.048 0.000 0.986 49 L CA -0.115 54.757 54.840 0.053 0.000 0.820 49 L CB 2.128 44.208 42.059 0.035 0.000 1.303 49 L HN 1.173 nan 8.230 nan 0.000 0.411 50 G N 1.207 110.025 108.800 0.030 0.000 2.143 50 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 50 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 50 G C 0.210 175.108 174.900 -0.003 0.000 0.991 50 G CA 0.135 45.242 45.100 0.011 0.000 0.689 50 G HN 0.648 nan 8.290 nan 0.000 0.522 51 C N 0.679 119.990 119.300 0.018 0.000 2.395 51 C HA 0.301 4.761 4.460 -0.000 0.000 0.315 51 C C 1.822 176.810 174.990 -0.004 0.000 1.399 51 C CA -0.236 58.784 59.018 0.003 0.000 1.788 51 C CB -1.404 26.379 27.740 0.072 0.000 2.564 51 C HN 0.539 nan 8.230 nan 0.000 0.552 52 N N 1.649 120.341 118.700 -0.015 0.000 2.453 52 N HA -0.006 4.734 4.740 -0.000 0.000 0.183 52 N C 1.292 176.784 175.510 -0.030 0.000 1.041 52 N CA 1.076 54.120 53.050 -0.011 0.000 0.900 52 N CB 0.027 38.508 38.487 -0.010 0.000 0.961 52 N HN 0.628 nan 8.380 nan 0.000 0.443 53 A N -0.557 122.227 122.820 -0.061 0.000 2.571 53 A HA 0.312 4.632 4.320 -0.000 0.000 0.274 53 A C 0.410 177.933 177.584 -0.101 0.000 1.196 53 A CA -0.317 51.675 52.037 -0.074 0.000 0.957 53 A CB 0.583 19.532 19.000 -0.084 0.000 1.150 53 A HN -0.048 nan 8.150 nan 0.000 0.539 54 R N -0.449 119.991 120.500 -0.100 0.000 2.912 54 R HA 0.497 4.837 4.340 -0.000 0.000 0.262 54 R C -1.092 175.203 176.300 -0.008 0.000 1.057 54 R CA -0.648 55.390 56.100 -0.104 0.000 0.981 54 R CB 0.991 31.130 30.300 -0.269 0.000 1.201 54 R HN 0.304 nan 8.270 nan 0.000 0.484 55 Q N 1.079 120.913 119.800 0.055 0.000 2.368 55 Q HA 0.266 4.606 4.340 -0.000 0.000 0.256 55 Q C -0.423 175.670 176.000 0.155 0.000 0.980 55 Q CA -0.506 55.336 55.803 0.066 0.000 0.887 55 Q CB 1.845 30.629 28.738 0.077 0.000 1.221 55 Q HN 0.254 nan 8.270 nan 0.000 0.458 56 V N 2.133 122.107 119.914 0.100 0.000 2.694 56 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 56 V C 0.255 176.517 176.094 0.280 0.000 1.054 56 V CA 0.361 62.795 62.300 0.224 0.000 1.161 56 V CB 0.394 32.381 31.823 0.273 0.000 0.916 56 V HN 0.839 nan 8.190 nan 0.000 0.490 57 A N 5.514 128.625 122.820 0.484 0.000 2.587 57 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 57 A C -1.671 176.275 177.584 0.604 0.000 1.087 57 A CA -0.611 51.790 52.037 0.607 0.000 0.692 57 A CB 1.566 21.001 19.000 0.726 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.036 122.527 121.223 0.448 0.000 2.362 58 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 58 L C -0.159 176.665 176.870 -0.077 0.000 0.998 58 L CA -0.395 54.572 54.840 0.212 0.000 0.820 58 L CB 1.657 43.823 42.059 0.179 0.000 1.270 58 L HN 0.817 nan 8.230 nan 0.000 0.415 59 K N 2.369 122.564 120.400 -0.341 0.000 2.358 59 K HA 0.850 5.170 4.320 -0.000 0.000 0.260 59 K C -0.727 175.755 176.600 -0.196 0.000 0.956 59 K CA -0.325 55.668 56.287 -0.490 0.000 0.834 59 K CB 1.595 33.389 32.500 -1.177 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.636 126.419 122.820 -0.063 0.000 2.316 60 A HA 0.315 4.635 4.320 -0.000 0.000 0.284 60 A C -0.653 176.923 177.584 -0.014 0.000 1.115 60 A CA -0.581 51.458 52.037 0.002 0.000 0.812 60 A CB 0.302 19.413 19.000 0.185 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.791 121.182 120.400 -0.014 0.000 2.419 61 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 61 D C 1.591 177.892 176.300 0.002 0.000 1.165 61 D CA 1.208 55.205 54.000 -0.006 0.000 0.882 61 D CB 0.605 41.404 40.800 -0.002 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.930 113.633 114.554 0.016 0.000 2.849 62 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 62 T C 0.744 175.485 174.700 0.069 0.000 1.066 62 T CA 1.099 63.222 62.100 0.038 0.000 1.130 62 T CB -0.146 68.749 68.868 0.044 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.534 120.967 120.400 0.056 0.000 2.370 63 D HA 0.081 4.721 4.640 -0.000 0.000 0.230 63 D C 0.723 177.032 176.300 0.016 0.000 1.143 63 D CA -0.189 53.874 54.000 0.105 0.000 0.834 63 D CB -0.251 40.609 40.800 0.101 0.000 0.944 63 D HN 0.248 nan 8.370 nan 0.000 0.504 64 N N -0.283 118.300 118.700 -0.196 0.000 2.143 64 N HA 0.161 4.901 4.740 -0.000 0.000 0.222 64 N C -0.977 174.006 175.510 -0.877 0.000 1.264 64 N CA -0.210 52.520 53.050 -0.534 0.000 0.897 64 N CB 1.418 39.803 38.487 -0.169 0.000 1.092 64 N HN 0.213 nan 8.380 nan 0.000 0.516 65 F N 0.885 120.350 119.950 -0.807 0.000 2.641 65 F HA 0.432 4.959 4.527 -0.000 0.000 0.308 65 F C -1.576 174.200 175.800 -0.041 0.000 1.105 65 F CA -0.740 56.944 58.000 -0.528 0.000 0.964 65 F CB 2.059 40.831 39.000 -0.381 0.000 1.294 65 F HN -0.182 nan 8.300 nan 0.000 0.442 66 E N 4.091 124.286 120.200 -0.008 0.000 2.531 66 E HA 0.293 4.643 4.350 -0.000 0.000 0.323 66 E C -1.541 175.034 176.600 -0.042 0.000 0.908 66 E CA -0.441 56.099 56.400 0.232 0.000 0.792 66 E CB 1.196 31.135 29.700 0.399 0.000 1.360 66 E HN 0.583 nan 8.360 nan 0.000 0.394 67 Q N 2.884 122.742 119.800 0.098 0.000 2.451 67 Q HA -0.128 4.212 4.340 -0.000 0.000 0.334 67 Q C 0.372 176.287 176.000 -0.141 0.000 1.462 67 Q CA 1.651 57.477 55.803 0.039 0.000 0.876 67 Q CB -1.648 27.094 28.738 0.007 0.000 1.125 67 Q HN 1.368 nan 8.270 nan 0.000 0.358 68 G N 0.986 109.739 108.800 -0.079 0.000 2.395 68 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.300 68 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.300 68 G C -0.234 174.292 174.900 -0.623 0.000 0.998 68 G CA 0.850 45.857 45.100 -0.155 0.000 1.046 68 G HN 0.270 nan 8.290 nan 0.000 0.513 69 K N -0.847 118.704 120.400 -1.414 0.000 2.565 69 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 69 K C -0.718 175.389 176.600 -0.823 0.000 0.956 69 K CA -0.659 55.194 56.287 -0.724 0.000 0.809 69 K CB 1.457 33.832 32.500 -0.209 0.000 1.267 69 K HN 0.082 nan 8.250 nan 0.000 0.438 70 F N 3.325 123.158 119.950 -0.194 0.000 2.397 70 F HA 0.566 5.093 4.527 -0.000 0.000 0.331 70 F C 0.300 176.096 175.800 -0.007 0.000 1.090 70 F CA -0.522 57.374 58.000 -0.173 0.000 1.065 70 F CB 0.868 39.805 39.000 -0.104 0.000 1.184 70 F HN 0.408 nan 8.300 nan 0.000 0.499 71 F N 0.420 120.441 119.950 0.118 0.000 2.703 71 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 71 F C -2.229 173.545 175.800 -0.043 0.000 1.126 71 F CA -1.629 56.321 58.000 -0.084 0.000 0.959 71 F CB 0.310 39.021 39.000 -0.481 0.000 1.297 71 F HN 0.122 nan 8.300 nan 0.000 0.441 72 L N 3.142 124.480 121.223 0.191 0.000 2.371 72 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 72 L C -0.296 176.781 176.870 0.346 0.000 1.124 72 L CA -0.302 54.650 54.840 0.188 0.000 0.816 72 L CB 1.048 43.197 42.059 0.151 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.348 122.072 120.570 0.258 0.000 2.412 73 I HA 0.346 4.516 4.170 -0.000 0.000 0.296 73 I C 0.359 176.468 176.117 -0.012 0.000 0.987 73 I CA 0.319 61.738 61.300 0.198 0.000 1.180 73 I CB 1.778 39.878 38.000 0.166 0.000 1.340 73 I HN 0.576 nan 8.210 nan 0.000 0.455 74 S N 3.576 119.142 115.700 -0.223 0.000 2.593 74 S HA 0.091 4.561 4.470 -0.000 0.000 0.269 74 S C 0.851 175.280 174.600 -0.285 0.000 1.334 74 S CA -0.270 57.565 58.200 -0.608 0.000 1.015 74 S CB 0.484 63.293 63.200 -0.652 0.000 0.912 74 S HN 0.674 nan 8.310 nan 0.000 0.541 75 D N 1.613 121.848 120.400 -0.275 0.000 2.265 75 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 75 D C 1.535 177.772 176.300 -0.105 0.000 0.977 75 D CA 1.129 55.042 54.000 -0.145 0.000 0.871 75 D CB -0.273 40.454 40.800 -0.121 0.000 0.925 75 D HN 0.770 nan 8.370 nan 0.000 0.485 76 N N -0.048 118.578 118.700 -0.123 0.000 2.461 76 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 76 N C -0.247 175.229 175.510 -0.057 0.000 1.134 76 N CA 0.075 53.078 53.050 -0.078 0.000 0.878 76 N CB -0.133 38.307 38.487 -0.078 0.000 0.972 76 N HN -0.106 nan 8.380 nan 0.000 0.456 77 N N 0.361 119.024 118.700 -0.061 0.000 2.721 77 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 77 N C 0.501 176.000 175.510 -0.018 0.000 1.072 77 N CA 1.000 54.036 53.050 -0.022 0.000 0.710 77 N CB -0.767 37.717 38.487 -0.004 0.000 0.993 77 N HN 0.611 nan 8.380 nan 0.000 0.547 78 R N -0.806 119.670 120.500 -0.040 0.000 2.977 78 R HA 0.158 4.498 4.340 -0.000 0.000 0.161 78 R C -0.872 175.404 176.300 -0.040 0.000 0.805 78 R CA -0.085 55.995 56.100 -0.034 0.000 1.044 78 R CB 0.529 30.811 30.300 -0.031 0.000 1.433 78 R HN 0.046 nan 8.270 nan 0.000 0.570 79 D N 2.791 123.173 120.400 -0.029 0.000 2.350 79 D HA 0.141 4.781 4.640 -0.000 0.000 0.249 79 D C -0.781 175.586 176.300 0.112 0.000 1.119 79 D CA 0.435 54.464 54.000 0.050 0.000 0.886 79 D CB 1.536 42.421 40.800 0.141 0.000 1.195 79 D HN 0.262 nan 8.370 nan 0.000 0.437 80 K N 0.668 121.073 120.400 0.009 0.000 2.422 80 K HA 0.597 4.917 4.320 -0.000 0.000 0.251 80 K C -1.088 175.383 176.600 -0.215 0.000 0.933 80 K CA -1.084 55.130 56.287 -0.122 0.000 0.798 80 K CB 2.063 34.140 32.500 -0.705 0.000 1.238 80 K HN 0.120 nan 8.250 nan 0.000 0.428 81 L N 3.024 124.159 121.223 -0.146 0.000 2.295 81 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 81 L C -1.499 175.315 176.870 -0.093 0.000 1.018 81 L CA -0.403 54.329 54.840 -0.180 0.000 0.841 81 L CB 0.240 42.129 42.059 -0.284 0.000 1.218 81 L HN 0.530 nan 8.230 nan 0.000 0.424 82 Y N 4.720 125.056 120.300 0.060 0.000 2.465 82 Y HA 0.419 4.969 4.550 -0.000 0.000 0.331 82 Y C 0.637 176.580 175.900 0.071 0.000 1.102 82 Y CA 0.174 58.342 58.100 0.113 0.000 1.358 82 Y CB 0.687 39.173 38.460 0.044 0.000 1.213 82 Y HN 0.506 nan 8.280 nan 0.000 0.525 83 V N 0.553 120.599 119.914 0.219 0.000 3.074 83 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 83 V C -0.842 175.327 176.094 0.126 0.000 1.117 83 V CA -1.217 61.157 62.300 0.122 0.000 1.014 83 V CB 2.412 34.255 31.823 0.032 0.000 1.057 83 V HN 0.656 nan 8.190 nan 0.000 0.438 84 N N 1.546 120.300 118.700 0.091 0.000 2.372 84 N HA 0.609 5.349 4.740 -0.000 0.000 0.291 84 N C -1.095 174.396 175.510 -0.031 0.000 1.024 84 N CA -0.316 52.778 53.050 0.073 0.000 0.873 84 N CB 2.156 40.700 38.487 0.095 0.000 1.206 84 N HN 0.725 nan 8.380 nan 0.000 0.486 85 I N 2.598 123.036 120.570 -0.221 0.000 2.339 85 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 85 I C 0.338 176.164 176.117 -0.485 0.000 0.994 85 I CA -0.602 60.369 61.300 -0.548 0.000 1.191 85 I CB 1.060 38.361 38.000 -1.164 0.000 1.343 85 I HN 0.334 nan 8.210 nan 0.000 0.458 86 R N 7.805 128.160 120.500 -0.241 0.000 2.515 86 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 86 R C -3.229 173.035 176.300 -0.061 0.000 1.107 86 R CA -1.497 54.562 56.100 -0.068 0.000 0.945 86 R CB 2.355 32.684 30.300 0.049 0.000 1.219 86 R HN 0.177 nan 8.270 nan 0.000 0.434 87 P HA 0.017 nan 4.420 nan 0.000 0.269 87 P C 0.781 178.142 177.300 0.102 0.000 1.209 87 P CA -0.243 62.825 63.100 -0.052 0.000 0.776 87 P CB 0.751 32.334 31.700 -0.196 0.000 0.876 88 M N 0.534 120.237 119.600 0.171 0.000 2.065 88 M HA -0.101 4.379 4.480 -0.000 0.000 0.259 88 M C 0.964 177.363 176.300 0.165 0.000 1.069 88 M CA 1.648 57.043 55.300 0.159 0.000 1.110 88 M CB -0.863 31.823 32.600 0.142 0.000 1.328 88 M HN 0.496 nan 8.290 nan 0.000 0.405 89 D N 0.675 121.218 120.400 0.238 0.000 2.382 89 D HA -0.053 4.587 4.640 -0.000 0.000 0.245 89 D C -0.105 176.310 176.300 0.191 0.000 1.120 89 D CA 0.067 54.203 54.000 0.227 0.000 0.890 89 D CB 0.106 41.104 40.800 0.330 0.000 1.201 89 D HN 0.173 nan 8.370 nan 0.000 0.433 90 N N 0.864 119.647 118.700 0.139 0.000 2.586 90 N HA -0.057 4.683 4.740 -0.000 0.000 0.206 90 N C -0.136 175.447 175.510 0.121 0.000 1.377 90 N CA -0.080 53.036 53.050 0.109 0.000 0.871 90 N CB 0.048 38.579 38.487 0.074 0.000 1.107 90 N HN 0.432 nan 8.380 nan 0.000 0.462 91 S N 0.143 115.942 115.700 0.165 0.000 2.558 91 S HA 0.152 4.622 4.470 -0.000 0.000 0.287 91 S C 0.410 175.130 174.600 0.200 0.000 1.321 91 S CA -0.793 57.492 58.200 0.141 0.000 1.048 91 S CB 1.339 64.608 63.200 0.114 0.000 0.844 91 S HN 0.246 nan 8.310 nan 0.000 0.512 92 A N 2.641 125.477 122.820 0.027 0.000 2.309 92 A HA 0.578 4.898 4.320 -0.000 0.000 0.290 92 A C -0.657 176.822 177.584 -0.174 0.000 1.206 92 A CA -0.727 51.307 52.037 -0.005 0.000 0.850 92 A CB -0.240 18.722 19.000 -0.064 0.000 1.118 92 A HN 0.767 nan 8.150 nan 0.000 0.523 93 W N 0.359 121.440 121.300 -0.365 0.000 2.850 93 W HA 0.682 5.342 4.660 0.000 0.000 0.349 93 W C 0.063 176.177 176.519 -0.675 0.000 1.133 93 W CA -0.213 56.742 57.345 -0.651 0.000 1.117 93 W CB 1.828 30.613 29.460 -1.126 0.000 1.442 93 W HN 0.521 nan 8.180 nan 0.000 0.575 94 T N 0.913 115.014 114.554 -0.754 0.000 2.893 94 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 94 T C -0.892 173.325 174.700 -0.805 0.000 1.028 94 T CA -0.591 61.044 62.100 -0.776 0.000 0.995 94 T CB 1.404 69.680 68.868 -0.986 0.000 1.051 94 T HN 0.199 nan 8.240 nan 0.000 0.470 95 T N 2.826 117.186 114.554 -0.324 0.000 2.756 95 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 95 T C -0.879 173.763 174.700 -0.097 0.000 0.985 95 T CA -0.646 61.437 62.100 -0.028 0.000 0.955 95 T CB 0.745 69.784 68.868 0.286 0.000 0.930 95 T HN 0.433 nan 8.240 nan 0.000 0.451 96 D N 3.393 123.705 120.400 -0.146 0.000 2.375 96 D HA 0.208 4.848 4.640 -0.000 0.000 0.259 96 D C -0.329 175.883 176.300 -0.146 0.000 1.235 96 D CA -0.556 53.391 54.000 -0.089 0.000 0.924 96 D CB 0.109 40.857 40.800 -0.087 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.324 120.867 118.700 -0.261 0.000 2.614 97 N HA -0.197 4.543 4.740 -0.000 0.000 0.276 97 N C 1.053 175.908 175.510 -1.092 0.000 1.119 97 N CA 1.450 54.101 53.050 -0.665 0.000 0.742 97 N CB -0.634 37.730 38.487 -0.204 0.000 0.900 97 N HN 0.751 nan 8.380 nan 0.000 0.549 98 G N -1.771 105.654 108.800 -2.292 0.000 2.184 98 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 98 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 98 G C 0.143 174.959 174.900 -0.140 0.000 0.975 98 G CA 0.439 44.887 45.100 -1.087 0.000 0.642 98 G HN 0.664 nan 8.290 nan 0.000 0.536 99 V N 0.239 120.086 119.914 -0.111 0.000 2.435 99 V HA 0.695 4.815 4.120 -0.000 0.000 0.290 99 V C -0.342 175.888 176.094 0.227 0.000 1.030 99 V CA -0.684 61.655 62.300 0.066 0.000 0.881 99 V CB 1.694 33.578 31.823 0.101 0.000 0.983 99 V HN 0.298 nan 8.190 nan 0.000 0.445 100 F N 7.255 127.262 119.950 0.095 0.000 2.453 100 F HA 0.571 5.098 4.527 0.000 0.000 0.358 100 F C -0.292 175.683 175.800 0.291 0.000 1.129 100 F CA -1.139 56.912 58.000 0.086 0.000 1.200 100 F CB 0.387 39.371 39.000 -0.028 0.000 1.431 100 F HN 0.568 nan 8.300 nan 0.000 0.503 101 Y N 1.538 121.796 120.300 -0.070 0.000 2.453 101 Y HA 0.586 5.136 4.550 -0.000 0.000 0.326 101 Y C -0.245 175.346 175.900 -0.516 0.000 1.186 101 Y CA -1.508 56.515 58.100 -0.128 0.000 1.200 101 Y CB 0.713 39.034 38.460 -0.231 0.000 1.247 101 Y HN 0.281 nan 8.280 nan 0.000 0.482 102 K N 1.465 121.384 120.400 -0.802 0.000 2.270 102 K HA 0.164 4.484 4.320 -0.000 0.000 0.276 102 K C 0.173 176.480 176.600 -0.488 0.000 1.023 102 K CA -0.127 55.337 56.287 -1.372 0.000 0.955 102 K CB 0.447 31.988 32.500 -1.599 0.000 0.975 102 K HN 0.981 nan 8.250 nan 0.000 0.471 103 N N 1.443 119.869 118.700 -0.458 0.000 2.512 103 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 103 N C -0.453 174.975 175.510 -0.137 0.000 1.073 103 N CA 0.396 53.340 53.050 -0.177 0.000 0.911 103 N CB 0.171 38.560 38.487 -0.162 0.000 0.964 103 N HN 0.449 nan 8.380 nan 0.000 0.447 104 D N 0.015 120.285 120.400 -0.218 0.000 2.419 104 D HA 0.235 4.875 4.640 -0.000 0.000 0.234 104 D C -0.622 175.605 176.300 -0.122 0.000 1.014 104 D CA -0.742 53.176 54.000 -0.136 0.000 0.919 104 D CB 2.078 42.805 40.800 -0.122 0.000 1.366 104 D HN -0.167 nan 8.370 nan 0.000 0.490 105 V N -0.590 119.287 119.914 -0.061 0.000 2.904 105 V HA 1.012 5.132 4.120 -0.000 0.000 0.305 105 V C 0.615 176.700 176.094 -0.014 0.000 1.067 105 V CA 0.028 62.306 62.300 -0.037 0.000 1.044 105 V CB 0.657 32.463 31.823 -0.028 0.000 1.050 105 V HN 0.842 nan 8.190 nan 0.000 0.475 106 G N 1.490 110.297 108.800 0.012 0.000 2.348 106 G HA2 0.127 4.087 3.960 -0.000 0.000 0.606 106 G HA3 0.127 4.087 3.960 -0.000 0.000 0.606 106 G C -0.548 174.412 174.900 0.100 0.000 1.466 106 G CA -0.393 44.735 45.100 0.047 0.000 0.950 106 G HN 1.095 nan 8.290 nan 0.000 0.657 107 S N 0.810 116.571 115.700 0.101 0.000 3.517 107 S HA 0.287 4.757 4.470 -0.000 0.000 0.284 107 S C 0.065 174.774 174.600 0.182 0.000 1.260 107 S CA -0.166 58.110 58.200 0.127 0.000 0.975 107 S CB -0.339 62.905 63.200 0.072 0.000 1.540 107 S HN 0.590 nan 8.310 nan 0.000 0.506 108 W N 2.668 124.009 121.300 0.069 0.000 2.161 108 W HA 0.561 5.221 4.660 -0.000 0.000 0.344 108 W C 0.332 176.936 176.519 0.141 0.000 1.262 108 W CA -0.022 57.388 57.345 0.109 0.000 1.270 108 W CB 0.604 30.148 29.460 0.141 0.000 1.126 108 W HN 0.454 nan 8.180 nan 0.000 0.598 109 G N 1.936 110.127 108.800 -1.015 0.000 2.760 109 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 109 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 109 G C -0.957 173.092 174.900 -1.418 0.000 1.427 109 G CA -0.010 44.514 45.100 -0.960 0.000 1.109 109 G HN 1.208 nan 8.290 nan 0.000 0.553 110 G N -0.457 107.614 108.800 -1.215 0.000 2.356 110 G HA2 0.590 4.550 3.960 -0.000 0.000 0.281 110 G HA3 0.590 4.550 3.960 -0.000 0.000 0.281 110 G C -1.150 173.630 174.900 -0.201 0.000 1.246 110 G CA -0.239 44.477 45.100 -0.640 0.000 0.889 110 G HN 0.813 nan 8.290 nan 0.000 0.486 111 T N 1.281 115.867 114.554 0.054 0.000 2.823 111 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 111 T C -0.282 174.510 174.700 0.154 0.000 0.998 111 T CA -0.287 61.862 62.100 0.083 0.000 0.994 111 T CB 1.158 70.047 68.868 0.035 0.000 0.960 111 T HN 0.359 nan 8.240 nan 0.000 0.448 112 I N 3.327 123.927 120.570 0.051 0.000 2.328 112 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 112 I C 1.063 177.096 176.117 -0.140 0.000 1.012 112 I CA -0.423 60.838 61.300 -0.066 0.000 1.195 112 I CB 0.769 38.671 38.000 -0.164 0.000 1.350 112 I HN 0.700 nan 8.210 nan 0.000 0.464 113 G N 7.403 116.133 108.800 -0.116 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 -0.264 174.364 174.900 -0.453 0.000 1.244 113 G CA -0.325 44.612 45.100 -0.272 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 -0.668 0.000 2.355 114 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 114 I C -0.854 174.871 176.117 -0.653 0.000 0.999 114 I CA -1.216 59.785 61.300 -0.498 0.000 1.163 114 I CB 0.708 38.515 38.000 -0.321 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.226 124.477 120.300 -0.081 0.000 2.524 115 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 115 Y C 0.333 176.212 175.900 -0.034 0.000 1.012 115 Y CA -1.259 56.809 58.100 -0.052 0.000 1.068 115 Y CB 1.526 39.960 38.460 -0.044 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.874 121.864 119.914 0.127 0.000 2.529 116 V HA -0.039 4.081 4.120 -0.000 0.000 0.292 116 V C -0.163 175.983 176.094 0.086 0.000 1.028 116 V CA 0.082 62.426 62.300 0.074 0.000 1.074 116 V CB 0.514 32.359 31.823 0.037 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.570 125.026 120.400 0.094 0.000 2.468 117 D HA 0.483 5.123 4.640 -0.000 0.000 0.218 117 D C 0.418 176.747 176.300 0.047 0.000 1.155 117 D CA 1.134 55.180 54.000 0.076 0.000 0.924 117 D CB 0.130 40.992 40.800 0.104 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.369 112.181 108.800 0.021 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 -0.214 174.692 174.900 0.009 0.000 1.134 118 G CA -0.375 44.726 45.100 0.002 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.588 120.388 119.800 -0.001 0.000 2.247 119 Q HA 0.415 4.755 4.340 -0.000 0.000 0.288 119 Q C 0.396 176.395 176.000 -0.001 0.000 1.079 119 Q CA 1.058 56.860 55.803 -0.002 0.000 0.932 119 Q CB 0.414 29.148 28.738 -0.006 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.873 122.670 119.800 -0.004 0.000 2.506 120 Q HA 0.121 4.461 4.340 -0.000 0.000 0.380 120 Q C -0.050 175.936 176.000 -0.024 0.000 0.867 120 Q CA 0.222 56.021 55.803 -0.007 0.000 1.093 120 Q CB 0.775 29.515 28.738 0.003 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -3.050 111.493 114.554 -0.018 0.000 3.163 121 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 121 T C 0.907 175.597 174.700 -0.016 0.000 1.156 121 T CA 0.587 62.675 62.100 -0.020 0.000 1.072 121 T CB -0.050 68.810 68.868 -0.013 0.000 0.937 121 T HN 0.242 nan 8.240 nan 0.000 0.528 122 N N 0.951 119.643 118.700 -0.013 0.000 2.236 122 N HA 0.048 4.788 4.740 -0.000 0.000 0.196 122 N C -0.226 175.283 175.510 -0.002 0.000 1.114 122 N CA 0.058 53.105 53.050 -0.005 0.000 0.859 122 N CB 0.416 38.903 38.487 -0.001 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.456 118.997 114.554 -0.021 0.000 2.831 123 T HA 0.047 4.397 4.350 -0.000 0.000 0.291 123 T C -2.237 172.476 174.700 0.022 0.000 0.981 123 T CA -0.566 61.518 62.100 -0.028 0.000 1.174 123 T CB 0.758 69.541 68.868 -0.141 0.000 0.929 123 T HN 0.173 nan 8.240 nan 0.000 0.532 124 P HA 0.173 nan 4.420 nan 0.000 0.266 124 P C -2.627 174.776 177.300 0.173 0.000 1.195 124 P CA -1.447 61.716 63.100 0.105 0.000 0.768 124 P CB -0.251 31.511 31.700 0.104 0.000 0.838 125 P HA 0.322 nan 4.420 nan 0.000 0.269 125 P C 0.456 177.852 177.300 0.160 0.000 1.215 125 P CA 0.709 63.889 63.100 0.133 0.000 0.780 125 P CB 0.246 31.987 31.700 0.067 0.000 0.898 126 G N 1.022 109.931 108.800 0.181 0.000 2.352 126 G HA2 0.049 4.009 3.960 -0.000 0.000 0.283 126 G HA3 0.049 4.009 3.960 -0.000 0.000 0.283 126 G C -1.797 173.140 174.900 0.061 0.000 1.308 126 G CA -0.715 44.410 45.100 0.043 0.000 0.892 126 G HN 0.438 nan 8.290 nan 0.000 0.504 127 N N 0.552 119.178 118.700 -0.124 0.000 2.476 127 N HA 0.484 5.224 4.740 -0.000 0.000 0.257 127 N C -1.363 174.037 175.510 -0.183 0.000 0.970 127 N CA -0.071 52.949 53.050 -0.050 0.000 0.938 127 N CB 1.406 39.865 38.487 -0.046 0.000 1.144 127 N HN 0.410 nan 8.380 nan 0.000 0.500 128 Y N 0.424 120.719 120.300 -0.010 0.000 2.387 128 Y HA 0.439 4.989 4.550 -0.000 0.000 0.330 128 Y C 0.889 176.782 175.900 -0.011 0.000 1.133 128 Y CA -0.433 57.663 58.100 -0.007 0.000 1.152 128 Y CB 1.780 40.235 38.460 -0.008 0.000 1.215 128 Y HN 0.221 nan 8.280 nan 0.000 0.466 129 T N 3.173 117.800 114.554 0.121 0.000 2.883 129 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 129 T C -1.905 172.817 174.700 0.037 0.000 1.158 129 T CA -0.713 61.419 62.100 0.055 0.000 1.007 129 T CB 1.946 70.824 68.868 0.018 0.000 1.186 129 T HN 0.369 nan 8.240 nan 0.000 0.499 130 L N 1.946 123.166 121.223 -0.005 0.000 2.504 130 L HA 0.572 4.912 4.340 -0.000 0.000 0.265 130 L C -0.795 176.041 176.870 -0.057 0.000 0.975 130 L CA -0.052 54.763 54.840 -0.042 0.000 0.864 130 L CB 1.396 43.410 42.059 -0.074 0.000 1.212 130 L HN 0.713 nan 8.230 nan 0.000 0.416 131 T N 6.070 120.596 114.554 -0.047 0.000 2.799 131 T HA 0.704 5.054 4.350 -0.000 0.000 0.286 131 T C -0.331 174.335 174.700 -0.056 0.000 0.973 131 T CA -0.164 61.912 62.100 -0.040 0.000 1.035 131 T CB 0.838 69.696 68.868 -0.018 0.000 0.932 131 T HN 0.464 nan 8.240 nan 0.000 0.469 132 L N 2.914 124.105 121.223 -0.053 0.000 2.410 132 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 132 L C -0.073 176.797 176.870 0.000 0.000 0.983 132 L CA -0.863 53.942 54.840 -0.058 0.000 0.822 132 L CB 2.358 44.357 42.059 -0.099 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.732 115.297 114.554 0.019 0.000 2.823 133 T HA 0.516 4.866 4.350 -0.000 0.000 0.279 133 T C 0.356 175.196 174.700 0.233 0.000 0.998 133 T CA -0.612 61.556 62.100 0.112 0.000 0.994 133 T CB 1.823 70.775 68.868 0.141 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.521 109.471 108.800 0.250 0.000 2.569 134 G HA2 0.604 4.564 3.960 -0.000 0.000 0.249 134 G HA3 0.604 4.564 3.960 -0.000 0.000 0.249 134 G C 0.154 175.286 174.900 0.388 0.000 1.216 134 G CA 0.030 45.317 45.100 0.312 0.000 0.845 134 G HN 1.080 nan 8.290 nan 0.000 0.568 135 G N -0.718 108.297 108.800 0.359 0.000 2.324 135 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 135 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 135 G C -1.361 173.610 174.900 0.118 0.000 1.297 135 G CA -0.378 44.711 45.100 -0.019 0.000 0.853 135 G HN 1.312 nan 8.290 nan 0.000 0.535 136 Y N -1.800 118.439 120.300 -0.102 0.000 2.562 136 Y HA 0.857 5.407 4.550 -0.000 0.000 0.343 136 Y C -0.351 175.598 175.900 0.082 0.000 1.025 136 Y CA -2.014 56.116 58.100 0.051 0.000 1.082 136 Y CB 1.875 40.334 38.460 -0.001 0.000 1.264 136 Y HN 0.753 nan 8.280 nan 0.000 0.478 137 W N 2.814 124.202 121.300 0.146 0.000 2.551 137 W HA 0.758 5.418 4.660 -0.000 0.000 0.330 137 W C -1.357 175.130 176.519 -0.054 0.000 1.063 137 W CA -0.535 56.794 57.345 -0.028 0.000 1.222 137 W CB 1.802 31.082 29.460 -0.300 0.000 1.349 137 W HN 1.089 nan 8.180 nan 0.000 0.536 138 A N 0.000 122.373 122.820 -0.745 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.729 52.037 -0.513 0.000 0.836 138 A CB 0.000 18.901 19.000 -0.165 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486