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 2ag4_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNYR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.331 175.328 0.005 0.000 0.993 1 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 1 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 2 M N 2.498 122.156 119.600 0.096 0.000 2.216 2 M HA 0.621 5.099 4.480 -0.002 0.000 0.356 2 M C -0.361 176.006 176.300 0.112 0.000 1.205 2 M CA 0.345 55.697 55.300 0.087 0.000 1.122 2 M CB 1.022 33.655 32.600 0.055 0.000 1.571 2 M HN 0.491 nan 8.290 nan 0.000 0.464 3 S N 2.114 117.885 115.700 0.119 0.000 2.618 3 S HA 0.886 5.355 4.470 -0.002 0.000 0.277 3 S C -1.339 173.338 174.600 0.127 0.000 1.138 3 S CA -0.675 57.603 58.200 0.130 0.000 0.844 3 S CB 1.476 64.779 63.200 0.172 0.000 1.127 3 S HN 0.765 nan 8.310 nan 0.000 0.474 4 S N 1.304 117.075 115.700 0.119 0.000 2.599 4 S HA 0.571 5.040 4.470 -0.002 0.000 0.287 4 S C -1.190 173.509 174.600 0.166 0.000 1.105 4 S CA -0.582 57.704 58.200 0.144 0.000 0.899 4 S CB 1.026 64.293 63.200 0.113 0.000 1.100 4 S HN 0.657 nan 8.310 nan 0.000 0.482 5 F N 2.972 122.980 119.950 0.096 0.000 2.590 5 F HA 0.307 4.833 4.527 -0.001 0.000 0.389 5 F C 0.172 176.044 175.800 0.120 0.000 1.049 5 F CA 0.715 58.784 58.000 0.114 0.000 1.199 5 F CB -0.136 38.932 39.000 0.114 0.000 1.058 5 F HN 0.404 nan 8.300 nan 0.000 0.556 6 S N 6.413 121.713 115.700 -0.665 0.000 2.564 6 S HA 0.640 5.109 4.470 -0.002 0.000 0.274 6 S C -1.397 172.921 174.600 -0.470 0.000 1.124 6 S CA -0.715 57.210 58.200 -0.458 0.000 0.869 6 S CB 2.096 65.147 63.200 -0.248 0.000 1.105 6 S HN 0.786 nan 8.310 nan 0.000 0.472 7 W N 1.073 122.143 121.300 -0.383 0.000 3.066 7 W HA 0.798 5.457 4.660 -0.002 0.000 0.330 7 W C -2.188 174.238 176.519 -0.154 0.000 1.253 7 W CA -0.557 56.623 57.345 -0.275 0.000 1.187 7 W CB 1.000 30.315 29.460 -0.240 0.000 1.434 7 W HN 0.681 nan 8.180 nan 0.000 0.572 8 D N 0.521 120.925 120.400 0.007 0.000 2.683 8 D HA 0.221 4.860 4.640 -0.002 0.000 0.246 8 D C -1.228 175.150 176.300 0.129 0.000 1.238 8 D CA -0.418 53.484 54.000 -0.163 0.000 0.759 8 D CB 1.750 42.392 40.800 -0.264 0.000 1.349 8 D HN 0.306 nan 8.370 nan 0.000 0.426 9 N N 0.566 119.337 118.700 0.118 0.000 2.530 9 N HA 0.149 4.888 4.740 -0.002 0.000 0.277 9 N C 0.961 176.484 175.510 0.021 0.000 1.168 9 N CA -0.207 52.907 53.050 0.106 0.000 0.979 9 N CB 1.216 39.770 38.487 0.112 0.000 1.141 9 N HN 0.456 nan 8.380 nan 0.000 0.459 10 c N -0.209 118.397 118.600 0.011 0.000 2.457 10 c HA 0.013 4.582 4.570 -0.002 0.000 0.278 10 c C 0.490 174.570 174.090 -0.017 0.000 1.309 10 c CA 0.391 56.710 56.329 -0.016 0.000 1.735 10 c CB -0.331 42.167 42.510 -0.019 0.000 1.992 10 c HN 0.614 nan 8.230 nan 0.000 0.493 11 D N -0.318 120.080 120.400 -0.004 0.000 2.823 11 D HA 0.058 4.696 4.640 -0.002 0.000 0.255 11 D C 0.577 176.881 176.300 0.007 0.000 1.257 11 D CA -0.025 53.972 54.000 -0.004 0.000 0.803 11 D CB 0.020 40.816 40.800 -0.007 0.000 1.384 11 D HN 0.438 nan 8.370 nan 0.000 0.541 12 E N 0.990 121.197 120.200 0.011 0.000 2.160 12 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 12 E C 1.872 178.484 176.600 0.019 0.000 0.991 12 E CA 1.292 57.706 56.400 0.024 0.000 0.810 12 E CB 0.185 29.902 29.700 0.028 0.000 0.742 12 E HN 0.447 nan 8.360 nan 0.000 0.466 13 G N 0.278 109.084 108.800 0.009 0.000 2.484 13 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.218 13 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.218 13 G C 1.402 176.307 174.900 0.009 0.000 1.130 13 G CA 0.382 45.487 45.100 0.008 0.000 0.784 13 G HN 0.151 nan 8.290 nan 0.000 0.543 14 K N -0.090 120.315 120.400 0.008 0.000 2.287 14 K HA 0.097 4.416 4.320 -0.002 0.000 0.199 14 K C -0.247 176.360 176.600 0.012 0.000 1.061 14 K CA 0.018 56.309 56.287 0.008 0.000 0.976 14 K CB 0.343 32.845 32.500 0.003 0.000 0.898 14 K HN 0.124 nan 8.250 nan 0.000 0.492 15 D N 2.123 122.532 120.400 0.014 0.000 2.302 15 D HA 0.040 4.679 4.640 -0.002 0.000 0.248 15 D C -1.553 174.761 176.300 0.023 0.000 1.094 15 D CA -1.674 52.336 54.000 0.017 0.000 0.897 15 D CB 1.182 41.991 40.800 0.014 0.000 1.200 15 D HN -0.007 nan 8.370 nan 0.000 0.429 16 P HA -0.006 nan 4.420 nan 0.000 0.222 16 P C -0.145 177.177 177.300 0.037 0.000 1.153 16 P CA 0.464 63.583 63.100 0.033 0.000 0.798 16 P CB 0.542 32.263 31.700 0.035 0.000 0.796 17 A N 0.989 123.826 122.820 0.029 0.000 2.271 17 A HA 0.580 4.899 4.320 -0.002 0.000 0.317 17 A C -0.147 177.448 177.584 0.020 0.000 1.245 17 A CA -0.524 51.526 52.037 0.023 0.000 0.857 17 A CB 0.981 19.982 19.000 0.002 0.000 1.175 17 A HN 0.030 nan 8.150 nan 0.000 0.512 18 V N 0.660 120.591 119.914 0.029 0.000 3.007 18 V HA 0.680 4.799 4.120 -0.002 0.000 0.311 18 V C -0.685 175.424 176.094 0.026 0.000 1.120 18 V CA -1.126 61.200 62.300 0.043 0.000 0.980 18 V CB 1.664 33.529 31.823 0.069 0.000 1.033 18 V HN 0.602 nan 8.190 nan 0.000 0.429 19 I N 3.521 124.106 120.570 0.026 0.000 2.428 19 I HA 0.557 4.726 4.170 -0.002 0.000 0.289 19 I C 1.108 177.233 176.117 0.013 0.000 1.019 19 I CA -0.154 61.083 61.300 -0.105 0.000 1.351 19 I CB 1.696 39.486 38.000 -0.351 0.000 1.412 19 I HN 0.790 nan 8.210 nan 0.000 0.513 20 R N 3.024 123.504 120.500 -0.033 0.000 2.195 20 R HA 0.161 4.499 4.340 -0.002 0.000 0.197 20 R C 0.187 176.576 176.300 0.149 0.000 0.990 20 R CA 0.397 56.566 56.100 0.114 0.000 1.048 20 R CB 0.075 30.414 30.300 0.065 0.000 0.997 20 R HN 0.760 nan 8.270 nan 0.000 0.502 21 S N -0.214 115.410 115.700 -0.127 0.000 2.537 21 S HA 0.620 5.089 4.470 -0.002 0.000 0.271 21 S C -1.321 173.021 174.600 -0.430 0.000 1.148 21 S CA -0.975 57.172 58.200 -0.089 0.000 0.868 21 S CB 2.063 65.291 63.200 0.048 0.000 1.115 21 S HN 0.030 nan 8.310 nan 0.000 0.461 22 L N 1.574 122.541 121.223 -0.427 0.000 2.588 22 L HA 0.800 5.139 4.340 -0.002 0.000 0.263 22 L C -0.915 175.971 176.870 0.025 0.000 0.935 22 L CA 0.266 54.861 54.840 -0.407 0.000 0.891 22 L CB 2.031 43.544 42.059 -0.910 0.000 1.318 22 L HN 1.198 nan 8.230 nan 0.000 0.409 23 T N 2.479 117.032 114.554 -0.001 0.000 2.900 23 T HA 0.817 5.166 4.350 -0.002 0.000 0.295 23 T C -1.351 173.177 174.700 -0.288 0.000 1.044 23 T CA -0.673 61.419 62.100 -0.014 0.000 0.995 23 T CB 1.744 70.617 68.868 0.008 0.000 1.072 23 T HN 0.762 nan 8.240 nan 0.000 0.473 24 L N 1.352 122.193 121.223 -0.637 0.000 2.516 24 L HA 0.650 4.989 4.340 -0.002 0.000 0.267 24 L C -1.204 175.389 176.870 -0.463 0.000 0.957 24 L CA -0.266 54.173 54.840 -0.668 0.000 0.860 24 L CB 1.866 43.243 42.059 -1.137 0.000 1.265 24 L HN 0.933 nan 8.230 nan 0.000 0.403 25 E N 6.141 126.209 120.200 -0.219 0.000 2.312 25 E HA 0.598 4.947 4.350 -0.002 0.000 0.267 25 E C -2.651 173.910 176.600 -0.065 0.000 0.894 25 E CA -1.897 54.437 56.400 -0.110 0.000 0.773 25 E CB 2.273 31.938 29.700 -0.058 0.000 1.241 25 E HN 0.401 nan 8.360 nan 0.000 0.432 26 P HA 0.165 nan 4.420 nan 0.000 0.282 26 P C -0.931 176.367 177.300 -0.003 0.000 1.287 26 P CA -0.240 62.852 63.100 -0.012 0.000 0.792 26 P CB 0.734 32.438 31.700 0.007 0.000 1.163 27 D N 0.006 120.425 120.400 0.033 0.000 2.575 27 D HA 0.330 4.968 4.640 -0.002 0.000 0.250 27 D C -2.130 174.218 176.300 0.081 0.000 1.279 27 D CA -1.967 52.078 54.000 0.076 0.000 0.925 27 D CB 0.467 41.335 40.800 0.113 0.000 1.261 27 D HN 0.186 nan 8.370 nan 0.000 0.567 28 P HA 0.277 nan 4.420 nan 0.000 0.274 28 P C -0.075 177.265 177.300 0.067 0.000 1.246 28 P CA -0.594 62.566 63.100 0.100 0.000 0.795 28 P CB 1.010 32.775 31.700 0.109 0.000 1.006 29 I N 1.112 121.721 120.570 0.065 0.000 2.529 29 I HA 0.058 4.226 4.170 -0.002 0.000 0.284 29 I C 0.441 176.579 176.117 0.035 0.000 1.082 29 I CA -0.474 60.845 61.300 0.031 0.000 1.406 29 I CB 0.807 38.818 38.000 0.017 0.000 1.405 29 I HN 0.062 nan 8.210 nan 0.000 0.548 30 V N 7.585 127.513 119.914 0.023 0.000 2.394 30 V HA 0.374 4.493 4.120 -0.002 0.000 0.282 30 V C 0.127 176.228 176.094 0.011 0.000 1.031 30 V CA -0.561 61.752 62.300 0.022 0.000 0.881 30 V CB 1.836 33.671 31.823 0.020 0.000 0.982 30 V HN 0.437 nan 8.190 nan 0.000 0.451 31 V N 7.342 127.261 119.914 0.008 0.000 2.531 31 V HA 0.465 4.584 4.120 -0.002 0.000 0.301 31 V C -2.060 174.030 176.094 -0.005 0.000 1.034 31 V CA -1.528 60.769 62.300 -0.004 0.000 0.865 31 V CB 2.267 34.078 31.823 -0.019 0.000 0.995 31 V HN 0.766 nan 8.190 nan 0.000 0.424 32 P HA 0.591 nan 4.420 nan 0.000 0.274 32 P C -0.018 177.284 177.300 0.002 0.000 1.237 32 P CA 0.327 63.425 63.100 -0.004 0.000 0.793 32 P CB 1.692 33.389 31.700 -0.005 0.000 0.977 33 G N 0.718 109.521 108.800 0.005 0.000 2.324 33 G HA2 0.166 4.125 3.960 -0.002 0.000 0.293 33 G HA3 0.166 4.125 3.960 -0.002 0.000 0.293 33 G C -1.750 173.160 174.900 0.016 0.000 1.297 33 G CA -0.722 44.383 45.100 0.009 0.000 0.853 33 G HN 0.536 nan 8.290 nan 0.000 0.535 34 N N -0.600 118.111 118.700 0.018 0.000 2.430 34 N HA 0.751 5.489 4.740 -0.002 0.000 0.298 34 N C -0.067 175.462 175.510 0.032 0.000 1.130 34 N CA -0.227 52.842 53.050 0.031 0.000 0.894 34 N CB 2.051 40.550 38.487 0.020 0.000 1.209 34 N HN 1.191 nan 8.380 nan 0.000 0.503 35 V N -2.231 117.720 119.914 0.061 0.000 3.040 35 V HA 0.745 4.864 4.120 -0.002 0.000 0.312 35 V C -0.293 175.852 176.094 0.085 0.000 1.115 35 V CA -0.659 61.668 62.300 0.045 0.000 0.998 35 V CB 1.792 33.625 31.823 0.016 0.000 1.042 35 V HN 0.548 nan 8.190 nan 0.000 0.433 36 T N 4.669 119.244 114.554 0.036 0.000 2.786 36 T HA 0.718 5.067 4.350 -0.002 0.000 0.283 36 T C -0.773 173.943 174.700 0.026 0.000 0.992 36 T CA -0.132 61.997 62.100 0.047 0.000 0.954 36 T CB 1.114 69.984 68.868 0.003 0.000 0.934 36 T HN 0.931 nan 8.240 nan 0.000 0.440 37 L N 3.520 124.810 121.223 0.112 0.000 2.365 37 L HA 0.853 5.192 4.340 -0.002 0.000 0.273 37 L C -0.423 176.470 176.870 0.038 0.000 1.000 37 L CA -0.167 54.697 54.840 0.040 0.000 0.819 37 L CB 1.997 44.086 42.059 0.051 0.000 1.284 37 L HN 0.706 nan 8.230 nan 0.000 0.418 38 S N 3.735 119.414 115.700 -0.036 0.000 2.549 38 S HA 0.905 5.374 4.470 -0.002 0.000 0.280 38 S C -1.289 173.257 174.600 -0.090 0.000 1.109 38 S CA -0.570 57.599 58.200 -0.052 0.000 0.905 38 S CB 1.841 65.007 63.200 -0.056 0.000 1.081 38 S HN 1.078 nan 8.310 nan 0.000 0.477 39 V N 1.798 121.651 119.914 -0.102 0.000 3.048 39 V HA 0.774 4.893 4.120 -0.002 0.000 0.303 39 V C -1.879 174.147 176.094 -0.114 0.000 1.214 39 V CA -0.437 61.776 62.300 -0.145 0.000 0.984 39 V CB 2.007 33.729 31.823 -0.167 0.000 1.054 39 V HN 1.058 nan 8.190 nan 0.000 0.430 40 V N 5.085 124.923 119.914 -0.127 0.000 2.577 40 V HA 0.972 5.090 4.120 -0.002 0.000 0.303 40 V C 0.397 176.449 176.094 -0.069 0.000 1.042 40 V CA 0.318 62.580 62.300 -0.064 0.000 0.872 40 V CB 1.497 33.298 31.823 -0.037 0.000 0.998 40 V HN 1.256 nan 8.190 nan 0.000 0.423 41 G N 2.353 111.150 108.800 -0.005 0.000 2.660 41 G HA2 0.802 4.761 3.960 -0.002 0.000 0.294 41 G HA3 0.802 4.761 3.960 -0.002 0.000 0.294 41 G C -0.924 174.033 174.900 0.094 0.000 1.369 41 G CA -0.317 44.786 45.100 0.004 0.000 0.912 41 G HN 0.967 nan 8.290 nan 0.000 0.479 42 S N -1.187 114.563 115.700 0.083 0.000 2.569 42 S HA 0.838 5.307 4.470 -0.002 0.000 0.280 42 S C -0.896 173.768 174.600 0.105 0.000 1.111 42 S CA -0.730 57.541 58.200 0.119 0.000 0.887 42 S CB 2.282 65.527 63.200 0.074 0.000 1.095 42 S HN 1.050 nan 8.310 nan 0.000 0.476 43 T N 0.390 115.026 114.554 0.137 0.000 2.921 43 T HA 0.511 4.859 4.350 -0.002 0.000 0.297 43 T C 0.773 175.533 174.700 0.100 0.000 1.013 43 T CA -0.064 62.100 62.100 0.106 0.000 0.990 43 T CB 1.340 70.273 68.868 0.108 0.000 1.023 43 T HN 0.973 nan 8.240 nan 0.000 0.447 44 S N 2.696 118.439 115.700 0.072 0.000 2.562 44 S HA 0.257 4.725 4.470 -0.002 0.000 0.221 44 S C 0.756 175.393 174.600 0.062 0.000 0.975 44 S CA 0.320 58.556 58.200 0.060 0.000 0.918 44 S CB -0.563 62.664 63.200 0.045 0.000 0.772 44 S HN 0.983 nan 8.310 nan 0.000 0.531 45 V N -2.335 117.622 119.914 0.072 0.000 2.962 45 V HA 0.725 4.843 4.120 -0.002 0.000 0.313 45 V C -3.176 172.977 176.094 0.098 0.000 1.099 45 V CA -3.035 59.308 62.300 0.072 0.000 0.971 45 V CB 1.870 33.728 31.823 0.057 0.000 1.028 45 V HN -0.092 nan 8.190 nan 0.000 0.430 46 P HA 0.327 nan 4.420 nan 0.000 0.272 46 P C -0.820 176.557 177.300 0.129 0.000 1.223 46 P CA -0.114 63.062 63.100 0.127 0.000 0.784 46 P CB 0.802 32.561 31.700 0.098 0.000 0.923 47 L N 1.790 123.122 121.223 0.181 0.000 2.297 47 L HA 0.290 4.629 4.340 -0.002 0.000 0.277 47 L C 0.386 177.381 176.870 0.207 0.000 1.040 47 L CA -0.178 54.775 54.840 0.190 0.000 0.867 47 L CB 0.574 42.764 42.059 0.219 0.000 1.244 47 L HN 0.260 nan 8.230 nan 0.000 0.433 48 S N 0.758 116.538 115.700 0.133 0.000 2.593 48 S HA 0.341 4.810 4.470 -0.002 0.000 0.297 48 S C 0.056 174.713 174.600 0.096 0.000 1.112 48 S CA -0.550 57.709 58.200 0.097 0.000 1.043 48 S CB 2.001 65.238 63.200 0.063 0.000 1.054 48 S HN 0.551 nan 8.310 nan 0.000 0.516 49 S N 3.104 118.849 115.700 0.074 0.000 2.549 49 S HA 0.245 4.714 4.470 -0.002 0.000 0.286 49 S C -2.148 172.488 174.600 0.059 0.000 1.314 49 S CA -0.957 57.286 58.200 0.072 0.000 1.062 49 S CB -0.186 63.042 63.200 0.048 0.000 0.865 49 S HN 0.507 nan 8.310 nan 0.000 0.498 50 P HA 0.384 nan 4.420 nan 0.000 0.288 50 P C -1.222 176.128 177.300 0.083 0.000 1.267 50 P CA -0.555 62.587 63.100 0.070 0.000 0.815 50 P CB 0.693 32.421 31.700 0.047 0.000 0.989 51 L N 2.430 123.727 121.223 0.124 0.000 2.325 51 L HA 0.550 4.889 4.340 -0.002 0.000 0.278 51 L C 0.531 177.464 176.870 0.104 0.000 1.023 51 L CA -0.726 54.196 54.840 0.137 0.000 0.811 51 L CB 1.864 44.067 42.059 0.241 0.000 1.249 51 L HN 0.409 nan 8.230 nan 0.000 0.431 52 K N 2.088 122.523 120.400 0.058 0.000 2.378 52 K HA 0.674 4.993 4.320 -0.002 0.000 0.252 52 K C -1.765 174.849 176.600 0.024 0.000 0.931 52 K CA -0.571 55.737 56.287 0.034 0.000 0.794 52 K CB 2.359 34.861 32.500 0.004 0.000 1.181 52 K HN 0.334 nan 8.250 nan 0.000 0.425 53 V N 3.816 123.758 119.914 0.047 0.000 2.444 53 V HA 0.313 4.431 4.120 -0.002 0.000 0.294 53 V C -1.027 175.089 176.094 0.037 0.000 1.022 53 V CA -0.822 61.502 62.300 0.040 0.000 0.850 53 V CB 1.706 33.565 31.823 0.060 0.000 0.992 53 V HN 0.816 nan 8.190 nan 0.000 0.426 54 D N 5.247 125.645 120.400 -0.003 0.000 2.308 54 D HA 0.590 5.229 4.640 -0.002 0.000 0.242 54 D C -0.662 175.625 176.300 -0.021 0.000 1.059 54 D CA -0.173 53.805 54.000 -0.038 0.000 0.830 54 D CB 2.647 43.421 40.800 -0.043 0.000 1.161 54 D HN 0.299 nan 8.370 nan 0.000 0.494 55 L N 1.278 122.483 121.223 -0.031 0.000 2.346 55 L HA 0.563 4.902 4.340 -0.002 0.000 0.274 55 L C -0.407 176.449 176.870 -0.023 0.000 1.007 55 L CA -1.119 53.720 54.840 -0.002 0.000 0.818 55 L CB 2.335 44.426 42.059 0.053 0.000 1.284 55 L HN -0.026 nan 8.230 nan 0.000 0.424 56 V N 3.870 123.774 119.914 -0.017 0.000 2.409 56 V HA 0.357 4.476 4.120 -0.002 0.000 0.290 56 V C -0.552 175.536 176.094 -0.009 0.000 1.017 56 V CA -0.427 61.857 62.300 -0.027 0.000 0.841 56 V CB 2.000 33.798 31.823 -0.041 0.000 1.003 56 V HN 0.431 nan 8.190 nan 0.000 0.426 57 L N 5.438 126.661 121.223 0.000 0.000 2.307 57 L HA 0.715 5.054 4.340 -0.002 0.000 0.284 57 L C -0.232 176.657 176.870 0.031 0.000 1.023 57 L CA 0.427 55.291 54.840 0.040 0.000 0.810 57 L CB 1.567 43.662 42.059 0.060 0.000 1.231 57 L HN 0.688 nan 8.230 nan 0.000 0.423 58 E N 3.661 123.929 120.200 0.114 0.000 2.317 58 E HA 0.468 4.816 4.350 -0.002 0.000 0.270 58 E C -1.512 175.266 176.600 0.297 0.000 0.885 58 E CA -0.987 55.514 56.400 0.167 0.000 0.760 58 E CB 2.395 32.231 29.700 0.226 0.000 1.227 58 E HN 0.443 nan 8.360 nan 0.000 0.434 59 K N 1.799 122.271 120.400 0.120 0.000 2.324 59 K HA 0.239 4.558 4.320 -0.002 0.000 0.253 59 K C -1.014 175.377 176.600 -0.349 0.000 0.932 59 K CA -0.550 55.635 56.287 -0.171 0.000 0.799 59 K CB 1.704 34.057 32.500 -0.244 0.000 1.154 59 K HN 0.510 nan 8.250 nan 0.000 0.425 60 E N 2.885 122.629 120.200 -0.760 0.000 2.289 60 E HA 0.228 4.577 4.350 -0.002 0.000 0.278 60 E C -1.365 174.853 176.600 -0.636 0.000 1.032 60 E CA -0.638 55.071 56.400 -1.152 0.000 0.854 60 E CB 1.163 29.918 29.700 -1.575 0.000 1.046 60 E HN 0.280 nan 8.360 nan 0.000 0.409 61 V N 3.919 123.511 119.914 -0.537 0.000 2.445 61 V HA 0.365 4.483 4.120 -0.002 0.000 0.283 61 V C 0.008 175.931 176.094 -0.285 0.000 1.014 61 V CA -0.094 62.020 62.300 -0.310 0.000 0.852 61 V CB 0.937 32.637 31.823 -0.205 0.000 1.021 61 V HN 0.937 nan 8.190 nan 0.000 0.435 62 A N 3.793 126.484 122.820 -0.215 0.000 2.687 62 A HA 0.045 4.364 4.320 -0.002 0.000 0.299 62 A C 1.884 179.314 177.584 -0.256 0.000 1.497 62 A CA 1.529 53.499 52.037 -0.110 0.000 0.751 62 A CB -1.436 17.530 19.000 -0.055 0.000 1.048 62 A HN 2.598 nan 8.150 nan 0.000 0.464 63 G N -2.672 105.741 108.800 -0.645 0.000 2.320 63 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.242 63 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.242 63 G C 0.302 174.902 174.900 -0.499 0.000 1.033 63 G CA 0.462 45.172 45.100 -0.650 0.000 0.620 63 G HN 1.472 nan 8.290 nan 0.000 0.517 64 L N -0.261 120.725 121.223 -0.394 0.000 2.395 64 L HA 0.578 4.917 4.340 -0.002 0.000 0.269 64 L C 0.129 176.735 176.870 -0.440 0.000 1.133 64 L CA -0.761 53.917 54.840 -0.269 0.000 0.812 64 L CB 0.597 42.562 42.059 -0.156 0.000 1.125 64 L HN 0.210 nan 8.230 nan 0.000 0.452 65 W N 3.541 124.774 121.300 -0.112 0.000 2.329 65 W HA 0.452 5.110 4.660 -0.002 0.000 0.312 65 W C -0.537 175.919 176.519 -0.105 0.000 1.054 65 W CA -0.470 56.806 57.345 -0.114 0.000 1.245 65 W CB 1.093 30.495 29.460 -0.097 0.000 1.255 65 W HN 0.092 nan 8.180 nan 0.000 0.436 66 I N 4.032 124.628 120.570 0.043 0.000 2.321 66 I HA 0.182 4.351 4.170 -0.002 0.000 0.291 66 I C 0.273 176.374 176.117 -0.025 0.000 0.998 66 I CA -1.418 59.868 61.300 -0.022 0.000 1.227 66 I CB 1.096 39.039 38.000 -0.094 0.000 1.368 66 I HN 0.384 nan 8.210 nan 0.000 0.466 67 K N 6.715 127.095 120.400 -0.034 0.000 2.322 67 K HA 0.316 4.635 4.320 -0.002 0.000 0.283 67 K C -0.669 175.847 176.600 -0.141 0.000 1.042 67 K CA -0.462 55.788 56.287 -0.061 0.000 0.958 67 K CB 0.776 33.248 32.500 -0.047 0.000 0.984 67 K HN 0.384 nan 8.250 nan 0.000 0.473 68 I N 7.308 127.759 120.570 -0.199 0.000 2.304 68 I HA 0.242 4.411 4.170 -0.002 0.000 0.291 68 I C -2.106 173.894 176.117 -0.196 0.000 1.018 68 I CA -2.926 58.175 61.300 -0.332 0.000 1.260 68 I CB 0.654 38.301 38.000 -0.589 0.000 1.390 68 I HN 0.523 nan 8.210 nan 0.000 0.475 69 P HA 0.037 nan 4.420 nan 0.000 0.271 69 P C -0.215 177.051 177.300 -0.057 0.000 1.233 69 P CA -0.417 62.630 63.100 -0.088 0.000 0.789 69 P CB 0.588 32.248 31.700 -0.067 0.000 0.951 70 c N 2.252 120.820 118.600 -0.054 0.000 2.566 70 c HA 0.407 4.976 4.570 -0.002 0.000 0.393 70 c C -0.212 173.857 174.090 -0.035 0.000 1.309 70 c CA 0.674 56.977 56.329 -0.043 0.000 1.801 70 c CB -1.860 40.587 42.510 -0.105 0.000 2.493 70 c HN 0.510 nan 8.230 nan 0.000 0.575 71 T N 5.411 119.975 114.554 0.016 0.000 2.937 71 T HA 0.312 4.661 4.350 -0.002 0.000 0.297 71 T C -0.645 174.051 174.700 -0.008 0.000 0.991 71 T CA -0.236 61.867 62.100 0.005 0.000 0.990 71 T CB 1.041 69.960 68.868 0.085 0.000 0.991 71 T HN 0.738 nan 8.240 nan 0.000 0.440 72 D N 2.248 122.564 120.400 -0.141 0.000 2.689 72 D HA -0.206 4.433 4.640 -0.002 0.000 0.237 72 D C 0.080 176.378 176.300 -0.004 0.000 1.148 72 D CA 1.073 54.982 54.000 -0.152 0.000 0.656 72 D CB -1.301 39.527 40.800 0.046 0.000 1.050 72 D HN 0.904 nan 8.370 nan 0.000 0.426 73 Y N -4.102 116.286 120.300 0.146 0.000 4.881 73 Y HA -0.289 4.260 4.550 -0.002 0.000 0.241 73 Y C 0.698 176.754 175.900 0.261 0.000 0.985 73 Y CA 0.583 58.829 58.100 0.243 0.000 1.976 73 Y CB -1.354 37.269 38.460 0.272 0.000 1.528 73 Y HN 0.316 nan 8.280 nan 0.000 0.581 74 I N -0.131 120.602 120.570 0.272 0.000 2.474 74 I HA 0.710 4.878 4.170 -0.002 0.000 0.294 74 I C 0.950 177.221 176.117 0.257 0.000 1.005 74 I CA 0.229 61.699 61.300 0.283 0.000 1.113 74 I CB 1.163 39.332 38.000 0.281 0.000 1.289 74 I HN 0.341 nan 8.210 nan 0.000 0.436 75 G N 4.631 113.572 108.800 0.234 0.000 2.337 75 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.197 75 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.197 75 G C -0.552 174.376 174.900 0.047 0.000 1.238 75 G CA -0.659 44.510 45.100 0.114 0.000 1.119 75 G HN 0.440 nan 8.290 nan 0.000 0.514 76 S N 0.720 116.406 115.700 -0.022 0.000 4.175 76 S HA 0.412 4.881 4.470 -0.002 0.000 0.193 76 S C 0.521 175.064 174.600 -0.095 0.000 1.373 76 S CA 0.152 58.325 58.200 -0.046 0.000 0.908 76 S CB -1.057 62.107 63.200 -0.060 0.000 1.547 76 S HN 0.771 nan 8.310 nan 0.000 0.440 77 c N 1.470 119.989 118.600 -0.135 0.000 2.362 77 c HA 0.664 5.233 4.570 -0.002 0.000 0.363 77 c C 1.059 174.855 174.090 -0.491 0.000 1.220 77 c CA -0.718 55.400 56.329 -0.351 0.000 2.379 77 c CB 0.960 43.156 42.510 -0.524 0.000 2.351 77 c HN 0.433 nan 8.230 nan 0.000 0.582 78 T N 1.539 115.732 114.554 -0.602 0.000 2.824 78 T HA 0.603 4.952 4.350 -0.002 0.000 0.282 78 T C -1.134 173.210 174.700 -0.592 0.000 0.993 78 T CA 0.016 61.851 62.100 -0.442 0.000 0.967 78 T CB 0.419 69.160 68.868 -0.211 0.000 0.960 78 T HN 0.366 nan 8.240 nan 0.000 0.441 79 F N 1.573 121.535 119.950 0.019 0.000 2.493 79 F HA 0.445 4.971 4.527 -0.002 0.000 0.329 79 F C 1.194 176.981 175.800 -0.021 0.000 1.126 79 F CA -0.922 57.102 58.000 0.039 0.000 0.937 79 F CB 1.845 40.870 39.000 0.041 0.000 1.146 79 F HN 0.610 nan 8.300 nan 0.000 0.442 80 E N 0.515 120.744 120.200 0.048 0.000 2.539 80 E HA 0.097 4.445 4.350 -0.002 0.000 0.215 80 E C 0.397 176.820 176.600 -0.295 0.000 0.965 80 E CA 0.175 56.455 56.400 -0.199 0.000 1.019 80 E CB 0.382 29.833 29.700 -0.415 0.000 1.059 80 E HN 0.574 nan 8.360 nan 0.000 0.496 81 H N -0.826 118.368 119.070 0.206 0.000 2.486 81 H HA 0.072 4.627 4.556 -0.002 0.000 0.284 81 H C 0.983 176.420 175.328 0.182 0.000 1.103 81 H CA -0.267 55.879 56.048 0.163 0.000 1.089 81 H CB 0.133 29.968 29.762 0.123 0.000 1.603 81 H HN 0.136 nan 8.280 nan 0.000 0.557 82 F N 1.884 121.908 119.950 0.123 0.000 2.063 82 F HA -0.342 4.184 4.527 -0.002 0.000 0.298 82 F C 2.051 177.901 175.800 0.083 0.000 1.109 82 F CA 1.526 59.568 58.000 0.071 0.000 1.212 82 F CB -0.710 38.317 39.000 0.044 0.000 0.973 82 F HN 0.133 nan 8.300 nan 0.000 0.480 83 c N 0.668 119.247 118.600 -0.034 0.000 2.413 83 c HA -0.202 4.367 4.570 -0.002 0.000 0.276 83 c C 2.501 176.536 174.090 -0.092 0.000 1.236 83 c CA 1.375 57.611 56.329 -0.156 0.000 1.735 83 c CB -1.283 41.229 42.510 0.003 0.000 2.031 83 c HN 0.523 nan 8.230 nan 0.000 0.474 84 D N 0.484 120.895 120.400 0.018 0.000 2.144 84 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 84 D C 2.165 178.464 176.300 -0.001 0.000 0.978 84 D CA 0.902 54.919 54.000 0.028 0.000 0.833 84 D CB -0.427 40.424 40.800 0.084 0.000 0.961 84 D HN 0.292 nan 8.370 nan 0.000 0.470 85 V N 0.998 120.912 119.914 0.001 0.000 2.427 85 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 85 V C 2.593 178.643 176.094 -0.074 0.000 1.051 85 V CA 0.980 63.269 62.300 -0.018 0.000 1.048 85 V CB -0.385 31.450 31.823 0.019 0.000 0.666 85 V HN 0.208 nan 8.190 nan 0.000 0.456 86 L N -0.254 120.865 121.223 -0.173 0.000 2.046 86 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 86 L C 2.367 179.192 176.870 -0.075 0.000 1.077 86 L CA 1.620 56.324 54.840 -0.227 0.000 0.747 86 L CB -0.748 41.052 42.059 -0.433 0.000 0.896 86 L HN 0.332 nan 8.230 nan 0.000 0.432 87 D N -0.354 120.047 120.400 0.002 0.000 2.178 87 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 87 D C 2.262 178.586 176.300 0.039 0.000 0.980 87 D CA 1.323 55.370 54.000 0.079 0.000 0.842 87 D CB -0.007 40.810 40.800 0.028 0.000 0.948 87 D HN 0.348 nan 8.370 nan 0.000 0.472 88 M N -0.456 119.147 119.600 0.007 0.000 2.160 88 M HA 0.012 4.491 4.480 -0.002 0.000 0.264 88 M C 2.194 178.495 176.300 0.002 0.000 1.073 88 M CA 0.805 56.105 55.300 0.001 0.000 1.142 88 M CB -0.003 32.591 32.600 -0.009 0.000 1.358 88 M HN -0.066 nan 8.290 nan 0.000 0.422 89 L N -0.154 121.064 121.223 -0.009 0.000 2.217 89 L HA 0.022 4.361 4.340 -0.002 0.000 0.211 89 L C 0.570 177.443 176.870 0.005 0.000 1.107 89 L CA 0.650 55.483 54.840 -0.011 0.000 0.783 89 L CB -0.047 41.995 42.059 -0.029 0.000 0.919 89 L HN 0.259 nan 8.230 nan 0.000 0.442 90 I N 0.262 120.849 120.570 0.029 0.000 2.595 90 I HA 0.265 4.434 4.170 -0.002 0.000 0.275 90 I C -2.388 173.844 176.117 0.192 0.000 1.092 90 I CA -1.928 59.428 61.300 0.094 0.000 1.145 90 I CB 1.146 39.166 38.000 0.034 0.000 1.276 90 I HN -0.237 nan 8.210 nan 0.000 0.497 91 P HA 0.012 nan 4.420 nan 0.000 0.265 91 P C -0.072 177.222 177.300 -0.009 0.000 1.187 91 P CA 0.092 63.210 63.100 0.031 0.000 0.766 91 P CB 0.291 31.995 31.700 0.007 0.000 0.820 92 T N 2.582 117.071 114.554 -0.108 0.000 2.891 92 T HA 0.238 4.587 4.350 -0.002 0.000 0.296 92 T C 1.532 176.159 174.700 -0.123 0.000 1.025 92 T CA 1.430 63.397 62.100 -0.222 0.000 1.149 92 T CB -0.502 68.248 68.868 -0.197 0.000 1.007 92 T HN 0.856 nan 8.240 nan 0.000 0.528 93 G N 2.536 111.264 108.800 -0.120 0.000 2.241 93 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.244 93 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.244 93 G C 0.061 174.955 174.900 -0.010 0.000 0.998 93 G CA -0.274 44.794 45.100 -0.053 0.000 0.621 93 G HN 0.647 nan 8.290 nan 0.000 0.519 94 E N 1.589 121.796 120.200 0.012 0.000 2.349 94 E HA 0.455 4.804 4.350 -0.002 0.000 0.265 94 E C -2.124 174.512 176.600 0.059 0.000 1.064 94 E CA -1.717 54.702 56.400 0.032 0.000 0.886 94 E CB 0.357 30.078 29.700 0.036 0.000 1.036 94 E HN 0.206 nan 8.360 nan 0.000 0.413 95 P HA 0.032 nan 4.420 nan 0.000 0.268 95 P C -0.342 176.989 177.300 0.052 0.000 1.205 95 P CA -0.095 63.030 63.100 0.043 0.000 0.771 95 P CB 0.467 32.180 31.700 0.022 0.000 0.858 96 c N 4.511 123.145 118.600 0.057 0.000 2.649 96 c HA 0.310 4.879 4.570 -0.002 0.000 0.377 96 c C -1.504 172.606 174.090 0.033 0.000 1.321 96 c CA -0.743 55.611 56.329 0.042 0.000 2.368 96 c CB -0.480 42.066 42.510 0.061 0.000 2.597 96 c HN 0.568 nan 8.230 nan 0.000 0.678 97 P HA 0.159 nan 4.420 nan 0.000 0.274 97 P C -0.546 176.782 177.300 0.046 0.000 1.246 97 P CA 0.000 63.121 63.100 0.035 0.000 0.795 97 P CB 0.466 32.192 31.700 0.043 0.000 1.006 98 E N 1.711 121.927 120.200 0.028 0.000 2.373 98 E HA 0.110 4.459 4.350 -0.002 0.000 0.263 98 E C -1.339 175.293 176.600 0.053 0.000 1.073 98 E CA -1.409 54.998 56.400 0.012 0.000 0.894 98 E CB 0.216 29.894 29.700 -0.037 0.000 1.008 98 E HN 0.418 nan 8.360 nan 0.000 0.420 99 P HA 0.092 nan 4.420 nan 0.000 0.255 99 P C 1.152 178.549 177.300 0.162 0.000 1.248 99 P CA 0.272 63.414 63.100 0.070 0.000 0.807 99 P CB 0.346 32.098 31.700 0.087 0.000 1.150 100 L N 0.009 121.330 121.223 0.163 0.000 2.042 100 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 100 L C 2.998 179.942 176.870 0.124 0.000 1.076 100 L CA 1.565 56.511 54.840 0.178 0.000 0.749 100 L CB -0.956 41.192 42.059 0.148 0.000 0.893 100 L HN -0.008 nan 8.230 nan 0.000 0.432 101 R N -0.026 120.509 120.500 0.059 0.000 2.083 101 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 101 R C 2.281 178.553 176.300 -0.046 0.000 1.137 101 R CA 2.128 58.238 56.100 0.016 0.000 0.951 101 R CB -0.316 29.982 30.300 -0.003 0.000 0.851 101 R HN 0.267 nan 8.270 nan 0.000 0.434 102 T N -0.232 114.236 114.554 -0.143 0.000 2.759 102 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 102 T C 0.773 175.208 174.700 -0.442 0.000 1.042 102 T CA 1.432 63.317 62.100 -0.357 0.000 1.140 102 T CB -0.217 68.286 68.868 -0.608 0.000 0.864 102 T HN 0.343 nan 8.240 nan 0.000 0.455 103 Y N 0.376 120.692 120.300 0.026 0.000 2.468 103 Y HA 0.419 4.968 4.550 -0.001 0.000 0.268 103 Y C 1.745 177.673 175.900 0.047 0.000 1.177 103 Y CA -0.621 57.500 58.100 0.034 0.000 1.265 103 Y CB -0.309 38.175 38.460 0.041 0.000 1.103 103 Y HN 0.282 nan 8.280 nan 0.000 0.522 104 G N 0.856 109.733 108.800 0.129 0.000 2.198 104 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 104 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 104 G C -0.059 174.936 174.900 0.158 0.000 1.025 104 G CA 0.057 45.227 45.100 0.115 0.000 0.769 104 G HN 0.309 nan 8.290 nan 0.000 0.507 105 L N 1.308 122.651 121.223 0.200 0.000 2.375 105 L HA 0.505 4.843 4.340 -0.002 0.000 0.271 105 L C -0.832 176.180 176.870 0.235 0.000 1.107 105 L CA -2.060 52.929 54.840 0.249 0.000 0.806 105 L CB 0.976 43.189 42.059 0.257 0.000 1.146 105 L HN 0.048 nan 8.230 nan 0.000 0.447 106 P HA 0.147 nan 4.420 nan 0.000 0.279 106 P C -0.605 176.864 177.300 0.281 0.000 1.276 106 P CA -0.517 62.742 63.100 0.264 0.000 0.801 106 P CB 1.302 33.166 31.700 0.274 0.000 1.127 107 c N -2.649 116.032 118.600 0.135 0.000 3.607 107 c HA 0.575 5.144 4.570 -0.002 0.000 0.304 107 c C -0.503 173.312 174.090 -0.459 0.000 2.634 107 c CA -0.637 55.684 56.329 -0.014 0.000 1.594 107 c CB -1.916 40.528 42.510 -0.110 0.000 3.304 107 c HN 0.564 nan 8.230 nan 0.000 0.392 108 H N -1.003 117.893 119.070 -0.291 0.000 2.996 108 H HA 0.600 5.155 4.556 -0.002 0.000 0.368 108 H C -0.473 174.288 175.328 -0.946 0.000 1.185 108 H CA -0.291 55.488 56.048 -0.447 0.000 1.160 108 H CB 0.957 30.548 29.762 -0.285 0.000 1.820 108 H HN 0.369 nan 8.280 nan 0.000 0.547 109 c N 3.773 122.070 118.600 -0.505 0.000 2.534 109 c HA 0.367 4.936 4.570 -0.002 0.000 0.385 109 c C -1.675 172.252 174.090 -0.271 0.000 1.264 109 c CA -0.941 55.117 56.329 -0.452 0.000 2.342 109 c CB -0.115 42.340 42.510 -0.093 0.000 2.564 109 c HN 0.598 nan 8.230 nan 0.000 0.603 110 P HA 0.338 nan 4.420 nan 0.000 0.282 110 P C -1.345 175.801 177.300 -0.257 0.000 1.249 110 P CA -0.224 62.793 63.100 -0.138 0.000 0.806 110 P CB 0.529 32.216 31.700 -0.022 0.000 0.984 111 F N 1.263 121.248 119.950 0.058 0.000 2.390 111 F HA 0.307 4.832 4.527 -0.002 0.000 0.361 111 F C 1.553 177.438 175.800 0.141 0.000 1.124 111 F CA -0.503 57.541 58.000 0.073 0.000 1.149 111 F CB 0.954 39.920 39.000 -0.057 0.000 1.160 111 F HN 0.194 nan 8.300 nan 0.000 0.501 112 K N 3.985 124.571 120.400 0.309 0.000 2.469 112 K HA -0.005 4.313 4.320 -0.002 0.000 0.274 112 K C 0.491 177.272 176.600 0.302 0.000 0.983 112 K CA -0.522 55.910 56.287 0.241 0.000 0.974 112 K CB 0.541 33.142 32.500 0.168 0.000 0.913 112 K HN 0.656 nan 8.250 nan 0.000 0.493 113 E N 2.257 122.571 120.200 0.190 0.000 2.442 113 E HA 0.219 4.568 4.350 -0.002 0.000 0.262 113 E C 0.260 176.939 176.600 0.130 0.000 1.004 113 E CA 0.237 56.739 56.400 0.170 0.000 0.928 113 E CB 0.781 30.543 29.700 0.103 0.000 0.937 113 E HN 0.795 nan 8.360 nan 0.000 0.446 114 G N 1.507 110.380 108.800 0.121 0.000 2.362 114 G HA2 0.126 4.084 3.960 -0.002 0.000 0.288 114 G HA3 0.126 4.084 3.960 -0.002 0.000 0.288 114 G C -1.230 173.658 174.900 -0.020 0.000 1.305 114 G CA -0.413 44.677 45.100 -0.016 0.000 0.910 114 G HN 0.584 nan 8.290 nan 0.000 0.518 115 T N 0.625 115.089 114.554 -0.150 0.000 2.824 115 T HA 0.661 5.010 4.350 -0.002 0.000 0.280 115 T C -1.275 173.285 174.700 -0.234 0.000 0.995 115 T CA 0.082 62.140 62.100 -0.070 0.000 1.009 115 T CB 0.979 69.824 68.868 -0.039 0.000 0.955 115 T HN 0.396 nan 8.240 nan 0.000 0.452 116 Y N 0.897 121.199 120.300 0.003 0.000 2.364 116 Y HA 0.543 5.091 4.550 -0.002 0.000 0.340 116 Y C 0.457 176.339 175.900 -0.030 0.000 0.975 116 Y CA -0.808 57.292 58.100 0.001 0.000 1.089 116 Y CB 1.967 40.426 38.460 -0.001 0.000 1.192 116 Y HN 0.515 nan 8.280 nan 0.000 0.454 117 S N 3.654 119.407 115.700 0.088 0.000 2.532 117 S HA 0.525 4.994 4.470 -0.002 0.000 0.299 117 S C -1.708 172.854 174.600 -0.063 0.000 1.105 117 S CA -0.592 57.605 58.200 -0.004 0.000 1.018 117 S CB 1.448 64.625 63.200 -0.039 0.000 1.021 117 S HN 0.495 nan 8.310 nan 0.000 0.483 118 L N 5.355 126.512 121.223 -0.110 0.000 2.345 118 L HA 0.611 4.950 4.340 -0.002 0.000 0.274 118 L C -2.887 173.822 176.870 -0.268 0.000 0.999 118 L CA -1.892 52.831 54.840 -0.195 0.000 0.849 118 L CB 0.811 42.836 42.059 -0.056 0.000 1.220 118 L HN 0.296 nan 8.230 nan 0.000 0.422 119 P HA 0.095 nan 4.420 nan 0.000 0.271 119 P C -0.942 176.237 177.300 -0.201 0.000 1.233 119 P CA -0.260 62.629 63.100 -0.352 0.000 0.789 119 P CB 0.389 31.796 31.700 -0.489 0.000 0.951 120 K N 1.028 121.371 120.400 -0.094 0.000 2.473 120 K HA 0.139 4.458 4.320 -0.002 0.000 0.277 120 K C -0.161 176.433 176.600 -0.011 0.000 1.052 120 K CA 0.872 57.139 56.287 -0.033 0.000 1.114 120 K CB -0.335 32.154 32.500 -0.018 0.000 0.869 120 K HN 0.400 nan 8.250 nan 0.000 0.481 121 S N 2.316 118.019 115.700 0.006 0.000 2.548 121 S HA 0.210 4.679 4.470 -0.002 0.000 0.286 121 S C -0.833 173.667 174.600 -0.168 0.000 1.098 121 S CA -0.944 57.209 58.200 -0.078 0.000 0.930 121 S CB 2.113 65.247 63.200 -0.111 0.000 1.070 121 S HN 0.488 nan 8.310 nan 0.000 0.480 122 E N 0.993 121.028 120.200 -0.276 0.000 2.249 122 E HA 0.467 4.815 4.350 -0.002 0.000 0.280 122 E C -1.489 174.831 176.600 -0.468 0.000 1.016 122 E CA -0.173 56.096 56.400 -0.219 0.000 0.830 122 E CB 0.764 30.390 29.700 -0.123 0.000 1.081 122 E HN 0.411 nan 8.360 nan 0.000 0.395 123 F N 1.427 121.365 119.950 -0.019 0.000 2.540 123 F HA 0.273 4.799 4.527 -0.001 0.000 0.317 123 F C -0.161 175.625 175.800 -0.022 0.000 1.104 123 F CA -0.913 57.074 58.000 -0.021 0.000 0.913 123 F CB 1.538 40.520 39.000 -0.029 0.000 1.170 123 F HN 0.102 nan 8.300 nan 0.000 0.450 124 V N 3.877 123.882 119.914 0.152 0.000 2.465 124 V HA 0.330 4.449 4.120 -0.002 0.000 0.279 124 V C -0.323 175.817 176.094 0.077 0.000 1.045 124 V CA -0.705 61.644 62.300 0.081 0.000 0.938 124 V CB 1.397 33.245 31.823 0.042 0.000 0.986 124 V HN 0.486 nan 8.190 nan 0.000 0.467 125 V N 7.955 127.896 119.914 0.045 0.000 2.294 125 V HA 0.286 4.405 4.120 -0.002 0.000 0.272 125 V C -1.883 174.217 176.094 0.009 0.000 1.027 125 V CA -1.535 60.777 62.300 0.020 0.000 0.823 125 V CB 0.940 32.766 31.823 0.005 0.000 1.030 125 V HN 0.770 nan 8.190 nan 0.000 0.457 126 P HA 0.013 nan 4.420 nan 0.000 0.278 126 P C 0.068 177.364 177.300 -0.008 0.000 1.268 126 P CA -0.075 63.025 63.100 0.001 0.000 0.813 126 P CB 0.520 32.220 31.700 -0.000 0.000 1.180 127 D N -0.597 119.797 120.400 -0.009 0.000 2.894 127 D HA 0.163 4.802 4.640 -0.002 0.000 0.248 127 D C -0.477 175.812 176.300 -0.019 0.000 1.291 127 D CA -0.206 53.786 54.000 -0.014 0.000 0.840 127 D CB -0.939 39.855 40.800 -0.011 0.000 1.044 127 D HN -0.017 nan 8.370 nan 0.000 0.484 128 L N 1.363 122.573 121.223 -0.021 0.000 2.514 128 L HA 0.059 4.398 4.340 -0.002 0.000 0.280 128 L C 1.023 177.871 176.870 -0.037 0.000 1.223 128 L CA 0.424 55.250 54.840 -0.023 0.000 0.864 128 L CB 0.186 42.232 42.059 -0.022 0.000 1.118 128 L HN 0.163 nan 8.230 nan 0.000 0.494 129 E N 3.112 123.293 120.200 -0.033 0.000 2.366 129 E HA 0.231 4.580 4.350 -0.002 0.000 0.266 129 E C -0.970 175.586 176.600 -0.074 0.000 1.015 129 E CA -0.230 56.142 56.400 -0.046 0.000 0.906 129 E CB 0.442 30.123 29.700 -0.032 0.000 0.979 129 E HN 0.408 nan 8.360 nan 0.000 0.443 130 L N 5.280 126.434 121.223 -0.115 0.000 2.358 130 L HA 0.520 4.859 4.340 -0.002 0.000 0.268 130 L C -1.889 174.822 176.870 -0.265 0.000 1.032 130 L CA -2.385 52.335 54.840 -0.200 0.000 0.805 130 L CB 0.844 42.760 42.059 -0.239 0.000 1.253 130 L HN 0.524 nan 8.230 nan 0.000 0.452 131 P HA 0.054 nan 4.420 nan 0.000 0.270 131 P C 0.519 177.498 177.300 -0.536 0.000 1.223 131 P CA -0.362 62.445 63.100 -0.488 0.000 0.785 131 P CB 0.639 31.865 31.700 -0.790 0.000 0.923 132 S N 0.541 116.063 115.700 -0.297 0.000 2.400 132 S HA -0.159 4.310 4.470 -0.002 0.000 0.232 132 S C 1.535 176.069 174.600 -0.110 0.000 1.025 132 S CA 0.887 59.001 58.200 -0.144 0.000 0.993 132 S CB -1.085 62.111 63.200 -0.006 0.000 0.808 132 S HN 0.742 nan 8.310 nan 0.000 0.478 133 W N 0.404 121.740 121.300 0.060 0.000 2.905 133 W HA 0.411 5.070 4.660 -0.002 0.000 0.251 133 W C 0.350 176.953 176.519 0.141 0.000 1.305 133 W CA -0.694 56.700 57.345 0.081 0.000 1.465 133 W CB -0.488 29.019 29.460 0.078 0.000 1.122 133 W HN 0.211 nan 8.180 nan 0.000 0.659 134 L N 4.471 125.380 121.223 -0.523 0.000 2.384 134 L HA 0.249 4.587 4.340 -0.002 0.000 0.258 134 L C 0.363 177.212 176.870 -0.036 0.000 1.266 134 L CA 0.254 54.907 54.840 -0.312 0.000 1.162 134 L CB -0.821 40.743 42.059 -0.825 0.000 1.375 134 L HN 0.048 nan 8.230 nan 0.000 0.420 135 T N -1.531 113.138 114.554 0.192 0.000 2.724 135 T HA 0.443 4.792 4.350 -0.002 0.000 0.274 135 T C 0.278 175.120 174.700 0.236 0.000 0.984 135 T CA -0.701 61.484 62.100 0.143 0.000 1.024 135 T CB 0.561 69.489 68.868 0.099 0.000 1.320 135 T HN 0.207 nan 8.240 nan 0.000 0.555 136 T N 1.147 115.792 114.554 0.152 0.000 2.891 136 T HA 0.488 4.836 4.350 -0.002 0.000 0.296 136 T C 0.568 175.367 174.700 0.165 0.000 1.025 136 T CA 0.913 63.106 62.100 0.156 0.000 1.149 136 T CB -0.579 68.344 68.868 0.092 0.000 1.007 136 T HN 1.242 nan 8.240 nan 0.000 0.528 137 G N 3.079 112.001 108.800 0.203 0.000 2.341 137 G HA2 0.222 4.181 3.960 -0.002 0.000 0.293 137 G HA3 0.222 4.181 3.960 -0.002 0.000 0.293 137 G C -1.792 173.159 174.900 0.085 0.000 1.298 137 G CA -1.065 44.072 45.100 0.061 0.000 0.868 137 G HN 0.563 nan 8.290 nan 0.000 0.540 138 N N -0.274 118.358 118.700 -0.114 0.000 2.473 138 N HA 0.705 5.444 4.740 -0.002 0.000 0.291 138 N C -1.348 174.097 175.510 -0.108 0.000 1.083 138 N CA 0.020 53.093 53.050 0.038 0.000 0.951 138 N CB 1.389 39.916 38.487 0.067 0.000 1.164 138 N HN 0.437 nan 8.380 nan 0.000 0.480 139 Y N 0.061 120.569 120.300 0.347 0.000 2.576 139 Y HA 0.533 5.081 4.550 -0.002 0.000 0.346 139 Y C 0.246 176.322 175.900 0.293 0.000 1.018 139 Y CA -0.866 57.467 58.100 0.387 0.000 1.050 139 Y CB 1.995 40.607 38.460 0.254 0.000 1.280 139 Y HN 0.134 nan 8.280 nan 0.000 0.474 140 R N 1.810 122.498 120.500 0.313 0.000 2.673 140 R HA 0.731 5.069 4.340 -0.002 0.000 0.281 140 R C -1.853 174.467 176.300 0.033 0.000 0.991 140 R CA -0.919 55.174 56.100 -0.013 0.000 0.896 140 R CB 3.151 33.185 30.300 -0.444 0.000 1.201 140 R HN 0.739 nan 8.270 nan 0.000 0.457 141 I N 0.749 121.321 120.570 0.003 0.000 2.619 141 I HA 0.295 4.464 4.170 -0.002 0.000 0.292 141 I C -1.126 174.977 176.117 -0.022 0.000 1.100 141 I CA -0.497 60.812 61.300 0.014 0.000 1.043 141 I CB 2.303 40.336 38.000 0.055 0.000 1.239 141 I HN 0.646 nan 8.210 nan 0.000 0.420 142 E N 5.327 125.510 120.200 -0.028 0.000 2.176 142 E HA 0.414 4.763 4.350 -0.002 0.000 0.267 142 E C -1.664 174.925 176.600 -0.018 0.000 0.893 142 E CA -0.451 55.928 56.400 -0.035 0.000 0.761 142 E CB 1.791 31.460 29.700 -0.052 0.000 1.133 142 E HN 0.485 nan 8.360 nan 0.000 0.409 143 S N 3.792 119.482 115.700 -0.016 0.000 2.552 143 S HA 0.427 4.896 4.470 -0.002 0.000 0.314 143 S C -1.180 173.407 174.600 -0.022 0.000 1.099 143 S CA -0.596 57.595 58.200 -0.015 0.000 1.070 143 S CB 1.134 64.322 63.200 -0.021 0.000 0.998 143 S HN 0.319 nan 8.310 nan 0.000 0.474 144 V N 5.982 125.883 119.914 -0.022 0.000 2.417 144 V HA 0.535 4.654 4.120 -0.002 0.000 0.291 144 V C -0.358 175.722 176.094 -0.024 0.000 1.024 144 V CA -0.781 61.506 62.300 -0.022 0.000 0.861 144 V CB 1.340 33.150 31.823 -0.021 0.000 0.985 144 V HN 0.820 nan 8.190 nan 0.000 0.436 145 L N 6.049 127.256 121.223 -0.027 0.000 2.295 145 L HA 0.851 5.189 4.340 -0.002 0.000 0.285 145 L C 0.153 177.018 176.870 -0.008 0.000 1.035 145 L CA 0.720 55.544 54.840 -0.027 0.000 0.806 145 L CB 1.644 43.675 42.059 -0.047 0.000 1.214 145 L HN 0.862 nan 8.230 nan 0.000 0.426 146 S N 2.293 117.995 115.700 0.004 0.000 2.671 146 S HA 0.844 5.313 4.470 -0.002 0.000 0.277 146 S C -0.854 173.762 174.600 0.026 0.000 1.165 146 S CA -0.652 57.555 58.200 0.012 0.000 0.822 146 S CB 1.558 64.760 63.200 0.004 0.000 1.150 146 S HN 0.772 nan 8.310 nan 0.000 0.479 147 S N 0.128 115.844 115.700 0.028 0.000 2.720 147 S HA 0.571 5.039 4.470 -0.002 0.000 0.278 147 S C -0.433 174.183 174.600 0.027 0.000 1.172 147 S CA 0.004 58.225 58.200 0.036 0.000 1.019 147 S CB 0.498 63.728 63.200 0.050 0.000 1.049 147 S HN 1.721 nan 8.310 nan 0.000 0.483 148 S N 3.139 118.852 115.700 0.023 0.000 3.549 148 S HA -0.168 4.301 4.470 -0.002 0.000 0.366 148 S C 1.257 175.865 174.600 0.013 0.000 1.012 148 S CA 1.451 59.661 58.200 0.018 0.000 1.141 148 S CB -1.763 61.449 63.200 0.021 0.000 0.910 148 S HN 2.310 nan 8.310 nan 0.000 0.471 149 G N -1.053 107.753 108.800 0.009 0.000 2.205 149 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.261 149 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.261 149 G C -0.129 174.775 174.900 0.006 0.000 0.980 149 G CA 0.662 45.765 45.100 0.005 0.000 0.632 149 G HN 0.576 nan 8.290 nan 0.000 0.533 150 K N 0.689 121.096 120.400 0.011 0.000 2.211 150 K HA 0.571 4.890 4.320 -0.002 0.000 0.275 150 K C 0.558 177.165 176.600 0.011 0.000 1.024 150 K CA -0.751 55.543 56.287 0.012 0.000 0.887 150 K CB 1.016 33.526 32.500 0.016 0.000 1.084 150 K HN 0.350 nan 8.250 nan 0.000 0.463 151 R N 3.515 124.019 120.500 0.007 0.000 2.442 151 R HA 0.113 4.452 4.340 -0.002 0.000 0.291 151 R C 0.230 176.536 176.300 0.010 0.000 1.069 151 R CA 0.239 56.342 56.100 0.005 0.000 1.022 151 R CB 0.271 30.571 30.300 0.001 0.000 0.976 151 R HN 0.658 nan 8.270 nan 0.000 0.443 152 L N 2.531 123.759 121.223 0.009 0.000 2.547 152 L HA 0.400 4.739 4.340 -0.002 0.000 0.218 152 L C 0.997 177.871 176.870 0.006 0.000 1.048 152 L CA 0.313 55.160 54.840 0.013 0.000 0.859 152 L CB 0.750 42.820 42.059 0.018 0.000 1.128 152 L HN 0.803 nan 8.230 nan 0.000 0.483 153 G N -1.447 107.351 108.800 -0.003 0.000 2.623 153 G HA2 0.469 4.428 3.960 -0.002 0.000 0.290 153 G HA3 0.469 4.428 3.960 -0.002 0.000 0.290 153 G C -2.287 172.607 174.900 -0.010 0.000 1.437 153 G CA -0.334 44.763 45.100 -0.005 0.000 0.798 153 G HN -0.098 nan 8.290 nan 0.000 0.488 154 c N 0.949 119.547 118.600 -0.003 0.000 2.871 154 c HA 0.753 5.322 4.570 -0.002 0.000 0.378 154 c C -0.887 173.209 174.090 0.011 0.000 1.052 154 c CA -0.728 55.598 56.329 -0.005 0.000 1.250 154 c CB -0.262 42.243 42.510 -0.008 0.000 1.689 154 c HN 0.994 nan 8.230 nan 0.000 0.506 155 I N 2.251 122.826 120.570 0.009 0.000 2.828 155 I HA 0.699 4.868 4.170 -0.002 0.000 0.302 155 I C -1.049 175.080 176.117 0.020 0.000 1.101 155 I CA -0.713 60.612 61.300 0.042 0.000 1.031 155 I CB 2.070 40.102 38.000 0.053 0.000 1.231 155 I HN 0.525 nan 8.210 nan 0.000 0.427 156 K N 5.303 125.719 120.400 0.028 0.000 2.345 156 K HA 0.723 5.042 4.320 -0.002 0.000 0.255 156 K C -1.367 175.230 176.600 -0.004 0.000 0.934 156 K CA -0.575 55.699 56.287 -0.022 0.000 0.801 156 K CB 2.728 35.184 32.500 -0.073 0.000 1.137 156 K HN 0.565 nan 8.250 nan 0.000 0.424 157 I N 1.726 122.280 120.570 -0.027 0.000 2.608 157 I HA 0.464 4.633 4.170 -0.002 0.000 0.295 157 I C -0.797 175.276 176.117 -0.074 0.000 1.049 157 I CA -0.946 60.325 61.300 -0.049 0.000 1.063 157 I CB 2.190 40.206 38.000 0.027 0.000 1.248 157 I HN 0.596 nan 8.210 nan 0.000 0.424 158 A N 4.656 127.391 122.820 -0.141 0.000 2.330 158 A HA 0.949 5.267 4.320 -0.002 0.000 0.313 158 A C -0.774 176.839 177.584 0.048 0.000 1.124 158 A CA -0.402 51.613 52.037 -0.038 0.000 0.774 158 A CB 1.327 20.284 19.000 -0.073 0.000 1.198 158 A HN 0.835 nan 8.150 nan 0.000 0.465 159 A N 1.561 124.522 122.820 0.235 0.000 2.556 159 A HA 0.903 5.222 4.320 -0.002 0.000 0.294 159 A C -0.149 177.651 177.584 0.361 0.000 1.091 159 A CA 0.034 52.287 52.037 0.359 0.000 0.704 159 A CB 1.381 20.633 19.000 0.419 0.000 1.300 159 A HN 2.014 nan 8.150 nan 0.000 0.406 160 S N 0.173 116.064 115.700 0.319 0.000 2.566 160 S HA 0.806 5.275 4.470 -0.002 0.000 0.298 160 S C -0.902 173.850 174.600 0.252 0.000 1.083 160 S CA -0.605 57.782 58.200 0.310 0.000 0.978 160 S CB 1.450 64.789 63.200 0.231 0.000 1.073 160 S HN 1.824 nan 8.310 nan 0.000 0.491 161 L N 0.886 122.275 121.223 0.277 0.000 2.370 161 L HA 0.735 5.074 4.340 -0.002 0.000 0.266 161 L C -0.887 176.076 176.870 0.156 0.000 1.002 161 L CA -0.484 54.463 54.840 0.179 0.000 0.818 161 L CB 1.929 44.070 42.059 0.137 0.000 1.325 161 L HN 0.926 nan 8.230 nan 0.000 0.418 162 K N 3.031 123.490 120.400 0.098 0.000 2.502 162 K HA 0.702 5.020 4.320 -0.002 0.000 0.254 162 K C -0.599 176.033 176.600 0.054 0.000 0.947 162 K CA -0.421 55.912 56.287 0.078 0.000 0.834 162 K CB 1.324 33.861 32.500 0.062 0.000 1.112 162 K HN 0.940 nan 8.250 nan 0.000 0.427 163 G N 3.601 112.432 108.800 0.053 0.000 2.601 163 G HA2 0.478 4.437 3.960 -0.002 0.000 0.317 163 G HA3 0.478 4.437 3.960 -0.002 0.000 0.317 163 G C -0.040 174.874 174.900 0.023 0.000 1.246 163 G CA -0.882 44.236 45.100 0.029 0.000 1.012 163 G HN 0.557 nan 8.290 nan 0.000 0.494 164 I N 0.000 120.577 120.570 0.011 0.000 2.984 164 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 164 I CA 0.000 61.305 61.300 0.009 0.000 1.566 164 I CB 0.000 38.001 38.000 0.002 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494