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 3ivq_1_A DATA FIRST_RESID 25 DATA SEQUENCE GSGKVVKFSY MWTINNFSFC REEMGEVIKS STFSSGAXXK LKWCLRVNPK DATA SEQUENCE GLDEESKDYL SLYLLLVSCP KSEVRAKFKF SILNAKGEET KAMESQRAYR DATA SEQUENCE FVQGKDWGFK KFIRRDFLLD EANGLLPDDK LTLFCEVSVV QD 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 25 G C 0.000 174.907 174.900 0.011 0.000 0.946 25 G CA 0.000 45.106 45.100 0.010 0.000 0.502 26 S N 0.943 116.650 115.700 0.012 0.000 2.411 26 S HA 0.712 5.148 4.470 -0.057 0.000 0.304 26 S C 0.698 175.309 174.600 0.017 0.000 1.098 26 S CA -0.105 58.103 58.200 0.014 0.000 1.068 26 S CB 1.689 64.897 63.200 0.013 0.000 1.032 26 S HN 1.210 nan 8.310 nan 0.000 0.511 27 G N 1.803 110.615 108.800 0.019 0.000 2.630 27 G HA2 0.720 4.646 3.960 -0.057 0.000 0.296 27 G HA3 0.720 4.646 3.960 -0.057 0.000 0.296 27 G C -1.327 173.591 174.900 0.030 0.000 1.285 27 G CA -0.878 44.236 45.100 0.024 0.000 0.958 27 G HN 0.543 nan 8.290 nan 0.000 0.479 28 K N -0.816 119.607 120.400 0.038 0.000 2.546 28 K HA 0.530 4.816 4.320 -0.057 0.000 0.264 28 K C -0.933 175.706 176.600 0.064 0.000 0.937 28 K CA -0.753 55.564 56.287 0.050 0.000 0.833 28 K CB 1.833 34.365 32.500 0.053 0.000 1.378 28 K HN 0.610 nan 8.250 nan 0.000 0.432 29 V N 2.763 122.727 119.914 0.083 0.000 2.372 29 V HA 0.125 4.211 4.120 -0.057 0.000 0.261 29 V C 0.895 177.077 176.094 0.147 0.000 1.055 29 V CA -0.029 62.338 62.300 0.112 0.000 0.930 29 V CB 0.935 32.830 31.823 0.119 0.000 1.031 29 V HN 0.748 nan 8.190 nan 0.000 0.479 30 V N 4.597 124.582 119.914 0.118 0.000 3.590 30 V HA 0.233 4.318 4.120 -0.057 0.000 0.265 30 V C 0.647 176.786 176.094 0.075 0.000 1.239 30 V CA 0.792 63.151 62.300 0.100 0.000 1.117 30 V CB -0.336 31.523 31.823 0.060 0.000 0.818 30 V HN 0.810 nan 8.190 nan 0.000 0.451 31 K N 0.430 120.886 120.400 0.093 0.000 2.542 31 K HA 0.635 4.920 4.320 -0.057 0.000 0.259 31 K C -1.418 175.238 176.600 0.093 0.000 0.932 31 K CA -0.516 55.762 56.287 -0.015 0.000 0.820 31 K CB 2.880 35.354 32.500 -0.042 0.000 1.345 31 K HN 0.131 nan 8.250 nan 0.000 0.432 32 F N -2.145 117.753 119.950 -0.086 0.000 2.703 32 F HA 0.616 5.199 4.527 0.094 0.000 0.308 32 F C -1.354 174.345 175.800 -0.168 0.000 1.126 32 F CA -0.835 57.114 58.000 -0.085 0.000 0.959 32 F CB 1.679 40.652 39.000 -0.046 0.000 1.297 32 F HN 0.225 nan 8.300 nan 0.000 0.441 33 S N 1.754 117.469 115.700 0.025 0.000 2.519 33 S HA 0.459 4.895 4.470 -0.057 0.000 0.309 33 S C -1.934 172.636 174.600 -0.051 0.000 1.100 33 S CA -0.551 57.510 58.200 -0.232 0.000 1.059 33 S CB 1.153 64.154 63.200 -0.333 0.000 1.008 33 S HN 0.704 nan 8.310 nan 0.000 0.478 34 Y N 3.653 123.763 120.300 -0.318 0.000 2.331 34 Y HA 0.623 5.120 4.550 -0.087 0.000 0.338 34 Y C -0.415 175.423 175.900 -0.102 0.000 0.992 34 Y CA -0.794 57.120 58.100 -0.310 0.000 1.121 34 Y CB 1.035 39.041 38.460 -0.757 0.000 1.184 34 Y HN 0.665 nan 8.280 nan 0.000 0.469 35 M N 7.024 126.427 119.600 -0.329 0.000 2.268 35 M HA 0.331 4.777 4.480 -0.057 0.000 0.344 35 M C -2.088 174.059 176.300 -0.256 0.000 1.106 35 M CA -0.542 54.745 55.300 -0.023 0.000 1.010 35 M CB 0.992 33.662 32.600 0.117 0.000 1.649 35 M HN 0.852 nan 8.290 nan 0.000 0.443 36 W N 5.086 126.273 121.300 -0.188 0.000 2.715 36 W HA 0.523 5.153 4.660 -0.050 0.000 0.331 36 W C -1.746 174.766 176.519 -0.012 0.000 1.031 36 W CA -0.522 56.752 57.345 -0.119 0.000 1.237 36 W CB 1.689 31.198 29.460 0.083 0.000 1.378 36 W HN 0.552 nan 8.180 nan 0.000 0.454 37 T N 7.478 122.078 114.554 0.076 0.000 2.779 37 T HA 0.536 4.852 4.350 -0.057 0.000 0.280 37 T C -0.233 174.343 174.700 -0.207 0.000 0.987 37 T CA -0.391 61.635 62.100 -0.123 0.000 0.966 37 T CB 0.770 69.621 68.868 -0.028 0.000 0.933 37 T HN 0.226 nan 8.240 nan 0.000 0.442 38 I N 4.363 124.737 120.570 -0.326 0.000 2.330 38 I HA 0.262 4.398 4.170 -0.057 0.000 0.286 38 I C 0.291 176.383 176.117 -0.042 0.000 1.025 38 I CA -0.878 60.303 61.300 -0.199 0.000 1.197 38 I CB 0.686 38.520 38.000 -0.275 0.000 1.358 38 I HN 0.489 nan 8.210 nan 0.000 0.467 39 N N 6.082 124.784 118.700 0.003 0.000 2.503 39 N HA 0.094 4.800 4.740 -0.057 0.000 0.267 39 N C 0.288 175.793 175.510 -0.008 0.000 1.214 39 N CA -0.018 53.027 53.050 -0.007 0.000 0.959 39 N CB 0.433 38.915 38.487 -0.008 0.000 1.142 39 N HN 0.506 nan 8.380 nan 0.000 0.455 40 N N 0.669 119.317 118.700 -0.087 0.000 2.707 40 N HA -0.243 4.463 4.740 -0.057 0.000 0.253 40 N C 0.587 176.077 175.510 -0.033 0.000 0.998 40 N CA 0.226 53.148 53.050 -0.213 0.000 0.751 40 N CB -1.124 37.087 38.487 -0.459 0.000 0.920 40 N HN 0.527 nan 8.380 nan 0.000 0.539 41 F N 1.249 121.146 119.950 -0.088 0.000 2.154 41 F HA -0.212 4.282 4.527 -0.056 0.000 0.301 41 F C 2.163 177.977 175.800 0.024 0.000 1.087 41 F CA 1.860 59.838 58.000 -0.038 0.000 1.274 41 F CB -0.143 38.818 39.000 -0.065 0.000 1.009 41 F HN 0.166 nan 8.300 nan 0.000 0.485 42 S N -0.437 115.237 115.700 -0.042 0.000 2.474 42 S HA -0.108 4.328 4.470 -0.057 0.000 0.235 42 S C 1.656 176.308 174.600 0.086 0.000 0.997 42 S CA 0.504 58.675 58.200 -0.049 0.000 0.949 42 S CB -0.516 62.720 63.200 0.061 0.000 0.766 42 S HN 0.317 nan 8.310 nan 0.000 0.517 43 F N 1.231 121.104 119.950 -0.129 0.000 2.615 43 F HA 0.136 4.629 4.527 -0.057 0.000 0.297 43 F C 1.069 176.796 175.800 -0.122 0.000 1.124 43 F CA -1.373 56.572 58.000 -0.092 0.000 1.451 43 F CB -0.762 38.212 39.000 -0.044 0.000 1.103 43 F HN 0.058 nan 8.300 nan 0.000 0.569 44 C N 3.018 122.302 119.300 -0.026 0.000 2.551 44 C HA 0.127 4.553 4.460 -0.057 0.000 0.378 44 C C 1.605 176.510 174.990 -0.140 0.000 1.101 44 C CA -0.601 58.353 59.018 -0.105 0.000 1.360 44 C CB -1.323 26.284 27.740 -0.222 0.000 1.895 44 C HN 0.182 nan 8.230 nan 0.000 0.540 45 R N 1.027 121.482 120.500 -0.075 0.000 2.335 45 R HA 0.067 4.373 4.340 -0.057 0.000 0.223 45 R C 0.392 176.666 176.300 -0.043 0.000 0.940 45 R CA 0.008 56.065 56.100 -0.071 0.000 1.086 45 R CB -0.221 30.038 30.300 -0.069 0.000 1.073 45 R HN 0.708 nan 8.270 nan 0.000 0.504 46 E N 1.949 122.133 120.200 -0.026 0.000 2.568 46 E HA -0.017 4.299 4.350 -0.057 0.000 0.262 46 E C 0.663 177.267 176.600 0.007 0.000 0.961 46 E CA 0.698 57.100 56.400 0.003 0.000 0.945 46 E CB 0.314 30.032 29.700 0.029 0.000 0.924 46 E HN 0.344 nan 8.360 nan 0.000 0.467 47 E N 2.938 123.146 120.200 0.014 0.000 2.312 47 E HA 0.244 4.560 4.350 -0.057 0.000 0.259 47 E C 0.255 176.878 176.600 0.038 0.000 1.122 47 E CA -0.659 55.753 56.400 0.020 0.000 0.922 47 E CB 0.470 30.179 29.700 0.014 0.000 1.109 47 E HN 0.676 nan 8.360 nan 0.000 0.442 48 M N 1.261 120.887 119.600 0.044 0.000 2.323 48 M HA 0.193 4.639 4.480 -0.057 0.000 0.386 48 M C 1.189 177.522 176.300 0.055 0.000 1.525 48 M CA 2.370 57.706 55.300 0.060 0.000 0.914 48 M CB -0.754 31.881 32.600 0.059 0.000 2.042 48 M HN 1.276 nan 8.290 nan 0.000 0.483 49 G N 3.239 112.080 108.800 0.069 0.000 2.195 49 G HA2 -0.240 3.685 3.960 -0.057 0.000 0.246 49 G HA3 -0.240 3.685 3.960 -0.057 0.000 0.246 49 G C -0.065 174.864 174.900 0.048 0.000 0.984 49 G CA 0.336 45.469 45.100 0.054 0.000 0.633 49 G HN 0.724 nan 8.290 nan 0.000 0.525 50 E N -0.215 120.017 120.200 0.055 0.000 2.319 50 E HA 0.622 4.938 4.350 -0.057 0.000 0.268 50 E C -0.467 176.179 176.600 0.077 0.000 1.050 50 E CA -0.303 56.128 56.400 0.052 0.000 0.878 50 E CB 1.990 31.716 29.700 0.044 0.000 1.066 50 E HN 0.330 nan 8.360 nan 0.000 0.406 51 V N 4.202 124.165 119.914 0.082 0.000 3.074 51 V HA 0.523 4.609 4.120 -0.057 0.000 0.314 51 V C -1.160 175.021 176.094 0.146 0.000 1.117 51 V CA -0.658 61.714 62.300 0.119 0.000 1.014 51 V CB 1.901 33.785 31.823 0.103 0.000 1.057 51 V HN 0.558 nan 8.190 nan 0.000 0.438 52 I N 4.348 125.046 120.570 0.215 0.000 2.410 52 I HA 0.567 4.703 4.170 -0.057 0.000 0.286 52 I C 0.218 176.562 176.117 0.379 0.000 1.009 52 I CA -0.466 61.006 61.300 0.287 0.000 1.111 52 I CB 1.531 39.727 38.000 0.327 0.000 1.262 52 I HN 0.751 nan 8.210 nan 0.000 0.443 53 K N 3.959 124.519 120.400 0.266 0.000 2.110 53 K HA 0.737 5.023 4.320 -0.057 0.000 0.263 53 K C 0.101 176.727 176.600 0.044 0.000 0.975 53 K CA -0.623 55.752 56.287 0.147 0.000 0.895 53 K CB 1.412 33.948 32.500 0.060 0.000 1.060 53 K HN 0.750 nan 8.250 nan 0.000 0.448 54 S N -0.200 115.271 115.700 -0.381 0.000 2.707 54 S HA 0.576 5.012 4.470 -0.057 0.000 0.276 54 S C 0.692 175.139 174.600 -0.256 0.000 1.179 54 S CA 0.100 57.857 58.200 -0.738 0.000 0.992 54 S CB 0.817 63.043 63.200 -1.624 0.000 1.030 54 S HN 1.323 nan 8.310 nan 0.000 0.554 55 S N 0.373 115.991 115.700 -0.138 0.000 2.608 55 S HA 0.343 4.779 4.470 -0.057 0.000 0.261 55 S C 0.077 174.666 174.600 -0.018 0.000 1.314 55 S CA -0.606 57.582 58.200 -0.020 0.000 0.992 55 S CB -0.230 63.002 63.200 0.052 0.000 0.935 55 S HN 0.776 nan 8.310 nan 0.000 0.564 56 T N 2.544 117.078 114.554 -0.034 0.000 2.869 56 T HA 0.513 4.829 4.350 -0.057 0.000 0.295 56 T C -0.355 174.327 174.700 -0.031 0.000 0.987 56 T CA -0.215 61.815 62.100 -0.116 0.000 1.109 56 T CB -0.430 68.352 68.868 -0.143 0.000 0.932 56 T HN 0.547 nan 8.240 nan 0.000 0.518 57 F N 0.184 120.029 119.950 -0.176 0.000 2.577 57 F HA 0.822 5.278 4.527 -0.120 0.000 0.318 57 F C 0.015 175.756 175.800 -0.098 0.000 1.065 57 F CA -1.377 56.534 58.000 -0.147 0.000 0.929 57 F CB 1.195 40.040 39.000 -0.258 0.000 1.237 57 F HN 0.481 nan 8.300 nan 0.000 0.468 58 S N 0.776 116.492 115.700 0.025 0.000 2.568 58 S HA 0.874 5.310 4.470 -0.057 0.000 0.302 58 S C -0.784 173.768 174.600 -0.080 0.000 1.082 58 S CA -0.369 57.796 58.200 -0.059 0.000 1.009 58 S CB 1.426 64.585 63.200 -0.068 0.000 1.069 58 S HN 1.149 nan 8.310 nan 0.000 0.500 59 S N 0.568 116.209 115.700 -0.099 0.000 2.542 59 S HA 0.890 5.326 4.470 -0.057 0.000 0.293 59 S C 0.083 174.670 174.600 -0.021 0.000 1.089 59 S CA -0.659 57.445 58.200 -0.161 0.000 0.961 59 S CB 1.225 64.190 63.200 -0.391 0.000 1.062 59 S HN 1.247 nan 8.310 nan 0.000 0.483 60 G N 0.245 109.047 108.800 0.002 0.000 2.705 60 G HA2 0.916 4.842 3.960 -0.057 0.000 0.299 60 G HA3 0.916 4.842 3.960 -0.057 0.000 0.299 60 G C 0.056 174.967 174.900 0.017 0.000 1.315 60 G CA -0.514 44.588 45.100 0.003 0.000 1.045 60 G HN 2.082 nan 8.290 nan 0.000 0.517 65 L N 2.943 124.082 121.223 -0.139 0.000 2.309 65 L HA 0.465 4.771 4.340 -0.057 0.000 0.282 65 L C -0.602 176.018 176.870 -0.417 0.000 1.036 65 L CA -0.636 54.017 54.840 -0.312 0.000 0.806 65 L CB 1.398 43.320 42.059 -0.228 0.000 1.220 65 L HN 0.040 nan 8.230 nan 0.000 0.429 66 K N 2.624 122.649 120.400 -0.625 0.000 2.270 66 K HA 0.597 4.883 4.320 -0.057 0.000 0.255 66 K C -1.622 174.480 176.600 -0.831 0.000 0.936 66 K CA -0.587 55.367 56.287 -0.555 0.000 0.809 66 K CB 2.165 34.452 32.500 -0.356 0.000 1.131 66 K HN 0.347 nan 8.250 nan 0.000 0.427 67 W N 1.399 122.240 121.300 -0.766 0.000 3.032 67 W HA 0.591 5.199 4.660 -0.087 0.000 0.341 67 W C -0.503 175.320 176.519 -1.160 0.000 1.202 67 W CA -0.596 56.189 57.345 -0.932 0.000 1.132 67 W CB 0.913 29.703 29.460 -1.116 0.000 1.465 67 W HN 0.718 nan 8.180 nan 0.000 0.576 68 C N -0.190 118.860 119.300 -0.416 0.000 3.311 68 C HA 0.844 5.270 4.460 -0.057 0.000 0.325 68 C C -1.258 173.741 174.990 0.017 0.000 1.352 68 C CA -1.111 57.765 59.018 -0.236 0.000 1.308 68 C CB 0.459 28.095 27.740 -0.174 0.000 1.619 68 C HN 0.727 nan 8.230 nan 0.000 0.469 69 L N 1.427 122.661 121.223 0.018 0.000 2.334 69 L HA 0.760 5.066 4.340 -0.057 0.000 0.270 69 L C 0.059 177.004 176.870 0.125 0.000 1.018 69 L CA -0.646 54.279 54.840 0.141 0.000 0.811 69 L CB 1.573 43.775 42.059 0.237 0.000 1.271 69 L HN 0.813 nan 8.230 nan 0.000 0.443 70 R N 1.121 121.785 120.500 0.272 0.000 2.533 70 R HA 0.616 4.922 4.340 -0.057 0.000 0.288 70 R C -1.507 175.004 176.300 0.352 0.000 1.039 70 R CA -0.535 55.745 56.100 0.300 0.000 0.909 70 R CB 2.813 33.235 30.300 0.204 0.000 1.195 70 R HN 0.335 nan 8.270 nan 0.000 0.438 71 V N 2.742 122.880 119.914 0.373 0.000 2.735 71 V HA 0.460 4.546 4.120 -0.057 0.000 0.310 71 V C -1.226 175.015 176.094 0.246 0.000 1.061 71 V CA -0.837 61.621 62.300 0.264 0.000 0.913 71 V CB 2.291 34.227 31.823 0.187 0.000 1.005 71 V HN 0.771 nan 8.190 nan 0.000 0.428 72 N N 7.071 125.909 118.700 0.230 0.000 2.621 72 N HA 0.434 5.140 4.740 -0.057 0.000 0.237 72 N C -2.293 173.336 175.510 0.199 0.000 0.997 72 N CA -1.235 51.936 53.050 0.202 0.000 0.918 72 N CB 1.879 40.493 38.487 0.211 0.000 1.122 72 N HN 0.419 nan 8.380 nan 0.000 0.510 73 P HA -0.193 nan 4.420 nan 0.000 0.217 73 P C 0.002 177.391 177.300 0.149 0.000 1.151 73 P CA 1.414 64.627 63.100 0.187 0.000 0.849 73 P CB 0.285 32.009 31.700 0.039 0.000 0.787 74 K N -1.038 119.430 120.400 0.114 0.000 2.861 74 K HA 0.443 4.729 4.320 -0.057 0.000 0.210 74 K C 0.050 176.727 176.600 0.128 0.000 1.112 74 K CA -0.107 56.241 56.287 0.102 0.000 1.076 74 K CB 0.433 32.966 32.500 0.056 0.000 0.853 74 K HN 0.094 nan 8.250 nan 0.000 0.463 75 G N 0.698 109.601 108.800 0.171 0.000 2.716 75 G HA2 -0.237 3.689 3.960 -0.057 0.000 0.686 75 G HA3 -0.237 3.689 3.960 -0.057 0.000 0.686 75 G C -0.092 174.904 174.900 0.160 0.000 1.337 75 G CA -0.590 44.623 45.100 0.187 0.000 0.829 75 G HN 0.194 nan 8.290 nan 0.000 0.599 76 L N 0.635 121.962 121.223 0.174 0.000 2.162 76 L HA 0.392 4.698 4.340 -0.057 0.000 0.205 76 L C 1.124 178.052 176.870 0.097 0.000 1.086 76 L CA 2.691 57.617 54.840 0.142 0.000 0.778 76 L CB -0.247 41.917 42.059 0.175 0.000 0.928 76 L HN 1.096 nan 8.230 nan 0.000 0.446 77 D N -4.081 116.381 120.400 0.103 0.000 2.759 77 D HA 0.340 4.946 4.640 -0.057 0.000 0.321 77 D C 0.927 177.279 176.300 0.086 0.000 1.267 77 D CA 0.107 54.155 54.000 0.079 0.000 0.933 77 D CB 0.298 41.136 40.800 0.064 0.000 1.431 77 D HN -0.183 nan 8.370 nan 0.000 0.504 78 E N 0.111 120.353 120.200 0.069 0.000 2.070 78 E HA -0.304 4.012 4.350 -0.057 0.000 0.197 78 E C 1.665 178.316 176.600 0.084 0.000 1.004 78 E CA 2.352 58.795 56.400 0.070 0.000 0.805 78 E CB -1.195 28.537 29.700 0.053 0.000 0.744 78 E HN 0.731 nan 8.360 nan 0.000 0.451 79 E N 0.370 120.613 120.200 0.073 0.000 2.187 79 E HA -0.162 4.153 4.350 -0.057 0.000 0.199 79 E C 1.611 178.261 176.600 0.083 0.000 1.004 79 E CA 1.691 58.131 56.400 0.066 0.000 0.813 79 E CB -0.104 29.624 29.700 0.047 0.000 0.736 79 E HN 0.606 nan 8.360 nan 0.000 0.468 80 S N -0.828 114.942 115.700 0.117 0.000 2.651 80 S HA 0.151 4.587 4.470 -0.057 0.000 0.246 80 S C 1.022 175.782 174.600 0.266 0.000 1.039 80 S CA -0.229 58.087 58.200 0.193 0.000 1.013 80 S CB 0.350 63.635 63.200 0.143 0.000 0.861 80 S HN 0.325 nan 8.310 nan 0.000 0.485 81 K N 1.501 122.020 120.400 0.198 0.000 2.113 81 K HA -0.139 4.147 4.320 -0.057 0.000 0.208 81 K C 0.456 177.144 176.600 0.145 0.000 1.047 81 K CA 1.908 58.284 56.287 0.149 0.000 0.928 81 K CB -0.419 32.144 32.500 0.105 0.000 0.716 81 K HN 0.222 nan 8.250 nan 0.000 0.446 82 D N -0.715 119.789 120.400 0.174 0.000 2.340 82 D HA 0.082 4.688 4.640 -0.057 0.000 0.217 82 D C -0.454 175.766 176.300 -0.134 0.000 1.081 82 D CA 0.267 54.272 54.000 0.008 0.000 0.842 82 D CB 0.094 40.845 40.800 -0.082 0.000 0.934 82 D HN 0.222 nan 8.370 nan 0.000 0.511 83 Y N -0.002 120.350 120.300 0.087 0.000 2.587 83 Y HA 0.420 4.935 4.550 -0.058 0.000 0.337 83 Y C 0.056 176.036 175.900 0.134 0.000 1.065 83 Y CA -1.287 56.875 58.100 0.104 0.000 1.126 83 Y CB 1.972 40.492 38.460 0.099 0.000 1.279 83 Y HN -0.242 nan 8.280 nan 0.000 0.489 84 L N 1.119 122.543 121.223 0.335 0.000 2.295 84 L HA 0.643 4.949 4.340 -0.057 0.000 0.285 84 L C -0.871 176.176 176.870 0.295 0.000 1.035 84 L CA -0.074 54.942 54.840 0.293 0.000 0.806 84 L CB 0.954 43.189 42.059 0.294 0.000 1.214 84 L HN 0.547 nan 8.230 nan 0.000 0.426 85 S N 5.497 121.332 115.700 0.225 0.000 2.475 85 S HA 0.672 5.108 4.470 -0.057 0.000 0.298 85 S C -0.867 173.708 174.600 -0.041 0.000 1.119 85 S CA -0.507 57.768 58.200 0.126 0.000 1.085 85 S CB 1.606 64.964 63.200 0.263 0.000 1.028 85 S HN 0.542 nan 8.310 nan 0.000 0.489 86 L N 3.911 124.889 121.223 -0.409 0.000 2.381 86 L HA 0.645 4.951 4.340 -0.057 0.000 0.274 86 L C -1.953 174.322 176.870 -0.991 0.000 0.988 86 L CA -0.450 54.001 54.840 -0.647 0.000 0.824 86 L CB 0.745 42.202 42.059 -1.003 0.000 1.263 86 L HN 0.666 nan 8.230 nan 0.000 0.410 87 Y N 4.375 124.511 120.300 -0.274 0.000 2.512 87 Y HA 0.643 5.157 4.550 -0.060 0.000 0.348 87 Y C -0.847 175.128 175.900 0.126 0.000 0.990 87 Y CA -0.973 57.078 58.100 -0.082 0.000 1.033 87 Y CB 2.099 40.543 38.460 -0.026 0.000 1.259 87 Y HN 0.490 nan 8.280 nan 0.000 0.461 88 L N 4.070 125.512 121.223 0.366 0.000 2.287 88 L HA 0.644 4.950 4.340 -0.057 0.000 0.287 88 L C -1.617 175.485 176.870 0.386 0.000 1.022 88 L CA -0.680 54.355 54.840 0.324 0.000 0.814 88 L CB 0.926 43.000 42.059 0.025 0.000 1.217 88 L HN 0.625 nan 8.230 nan 0.000 0.420 89 L N 5.432 126.827 121.223 0.287 0.000 2.307 89 L HA 0.558 4.864 4.340 -0.057 0.000 0.284 89 L C -1.116 175.865 176.870 0.186 0.000 1.023 89 L CA -0.474 54.498 54.840 0.220 0.000 0.810 89 L CB 1.654 43.751 42.059 0.063 0.000 1.231 89 L HN 0.700 nan 8.230 nan 0.000 0.423 90 L N 5.991 127.292 121.223 0.129 0.000 2.268 90 L HA 0.320 4.625 4.340 -0.057 0.000 0.289 90 L C 0.402 177.105 176.870 -0.279 0.000 1.064 90 L CA 0.265 54.934 54.840 -0.285 0.000 0.824 90 L CB 1.142 43.047 42.059 -0.256 0.000 1.202 90 L HN 0.654 nan 8.230 nan 0.000 0.433 91 V N 2.657 122.348 119.914 -0.372 0.000 2.407 91 V HA 0.062 4.148 4.120 -0.057 0.000 0.245 91 V C 0.885 176.815 176.094 -0.273 0.000 1.041 91 V CA 1.383 63.518 62.300 -0.276 0.000 1.040 91 V CB -0.548 31.113 31.823 -0.271 0.000 0.671 91 V HN 0.924 nan 8.190 nan 0.000 0.455 92 S N -1.092 114.388 115.700 -0.367 0.000 2.547 92 S HA 0.643 5.079 4.470 -0.057 0.000 0.270 92 S C -0.913 173.486 174.600 -0.335 0.000 1.150 92 S CA -0.629 57.400 58.200 -0.286 0.000 0.850 92 S CB 1.806 64.876 63.200 -0.216 0.000 1.118 92 S HN 0.670 nan 8.310 nan 0.000 0.461 93 C N -0.068 119.093 119.300 -0.232 0.000 3.086 93 C HA 0.799 5.225 4.460 -0.057 0.000 0.311 93 C C -1.938 172.980 174.990 -0.120 0.000 1.260 93 C CA -1.328 57.571 59.018 -0.199 0.000 1.426 93 C CB 1.143 28.767 27.740 -0.193 0.000 1.826 93 C HN 0.706 nan 8.230 nan 0.000 0.474 94 P HA -0.014 nan 4.420 nan 0.000 0.219 94 P C 0.431 177.704 177.300 -0.044 0.000 1.150 94 P CA 1.407 64.471 63.100 -0.060 0.000 0.814 94 P CB 0.421 32.094 31.700 -0.045 0.000 0.787 95 K N -0.454 119.924 120.400 -0.037 0.000 2.651 95 K HA 0.243 4.529 4.320 -0.057 0.000 0.283 95 K C 1.836 178.425 176.600 -0.019 0.000 1.018 95 K CA 0.177 56.453 56.287 -0.020 0.000 1.127 95 K CB 0.246 32.743 32.500 -0.004 0.000 1.501 95 K HN -0.138 nan 8.250 nan 0.000 0.608 96 S N -0.349 115.349 115.700 -0.003 0.000 2.436 96 S HA -0.073 4.363 4.470 -0.057 0.000 0.228 96 S C 0.409 175.019 174.600 0.017 0.000 1.014 96 S CA 0.461 58.663 58.200 0.003 0.000 0.950 96 S CB -0.323 62.883 63.200 0.011 0.000 0.784 96 S HN 0.625 nan 8.310 nan 0.000 0.504 97 E N -0.998 119.221 120.200 0.032 0.000 2.456 97 E HA 0.708 5.024 4.350 -0.057 0.000 0.278 97 E C -1.880 174.770 176.600 0.084 0.000 1.034 97 E CA -1.274 55.169 56.400 0.073 0.000 0.846 97 E CB 1.687 31.449 29.700 0.103 0.000 1.460 97 E HN -0.025 nan 8.360 nan 0.000 0.463 98 V N 0.322 120.334 119.914 0.163 0.000 2.808 98 V HA 0.479 4.565 4.120 -0.057 0.000 0.308 98 V C -0.892 175.408 176.094 0.342 0.000 1.099 98 V CA -0.777 61.639 62.300 0.193 0.000 0.920 98 V CB 2.004 33.897 31.823 0.116 0.000 1.014 98 V HN 0.568 nan 8.190 nan 0.000 0.425 99 R N 2.417 123.088 120.500 0.285 0.000 2.393 99 R HA 0.883 5.189 4.340 -0.057 0.000 0.310 99 R C -0.564 175.926 176.300 0.317 0.000 0.968 99 R CA -0.362 55.922 56.100 0.307 0.000 0.867 99 R CB 2.020 32.420 30.300 0.167 0.000 1.124 99 R HN 0.894 nan 8.270 nan 0.000 0.450 100 A N 2.850 125.925 122.820 0.426 0.000 2.589 100 A HA 0.455 4.741 4.320 -0.057 0.000 0.296 100 A C -1.278 176.507 177.584 0.335 0.000 1.062 100 A CA -0.900 51.326 52.037 0.315 0.000 0.686 100 A CB 1.607 20.740 19.000 0.221 0.000 1.282 100 A HN 0.579 nan 8.150 nan 0.000 0.404 101 K N 0.535 121.010 120.400 0.125 0.000 2.123 101 K HA 0.743 5.029 4.320 -0.057 0.000 0.259 101 K C -1.202 175.384 176.600 -0.023 0.000 0.960 101 K CA -0.221 56.061 56.287 -0.008 0.000 0.872 101 K CB 1.396 33.852 32.500 -0.073 0.000 1.079 101 K HN 0.639 nan 8.250 nan 0.000 0.440 102 F N -0.857 119.040 119.950 -0.089 0.000 2.643 102 F HA 0.614 5.103 4.527 -0.062 0.000 0.314 102 F C -1.081 174.606 175.800 -0.188 0.000 1.096 102 F CA -1.214 56.630 58.000 -0.259 0.000 0.953 102 F CB 1.538 40.317 39.000 -0.368 0.000 1.345 102 F HN 0.213 nan 8.300 nan 0.000 0.468 103 K N 1.893 122.252 120.400 -0.068 0.000 2.535 103 K HA 0.578 4.864 4.320 -0.057 0.000 0.250 103 K C -2.427 174.142 176.600 -0.051 0.000 0.948 103 K CA -0.493 55.813 56.287 0.031 0.000 0.796 103 K CB 1.679 34.177 32.500 -0.002 0.000 1.216 103 K HN 0.655 nan 8.250 nan 0.000 0.432 104 F N 1.493 121.633 119.950 0.316 0.000 2.480 104 F HA 0.502 4.999 4.527 -0.050 0.000 0.329 104 F C 0.340 176.312 175.800 0.286 0.000 1.091 104 F CA -0.074 58.020 58.000 0.157 0.000 0.972 104 F CB 2.187 41.119 39.000 -0.114 0.000 1.150 104 F HN 0.633 nan 8.300 nan 0.000 0.467 105 S N 1.941 117.966 115.700 0.542 0.000 2.656 105 S HA 0.790 5.226 4.470 -0.057 0.000 0.273 105 S C -1.312 173.584 174.600 0.493 0.000 1.168 105 S CA -0.934 57.603 58.200 0.561 0.000 0.817 105 S CB 1.562 64.997 63.200 0.390 0.000 1.146 105 S HN 0.430 nan 8.310 nan 0.000 0.475 106 I N 1.000 121.780 120.570 0.350 0.000 2.530 106 I HA 0.410 4.546 4.170 -0.057 0.000 0.297 106 I C -0.962 175.212 176.117 0.094 0.000 1.011 106 I CA -0.993 60.432 61.300 0.208 0.000 1.107 106 I CB 1.731 39.815 38.000 0.139 0.000 1.285 106 I HN 0.497 nan 8.210 nan 0.000 0.436 107 L N 5.716 126.954 121.223 0.026 0.000 2.275 107 L HA 0.306 4.611 4.340 -0.057 0.000 0.288 107 L C 0.065 176.902 176.870 -0.055 0.000 1.046 107 L CA -0.650 54.158 54.840 -0.053 0.000 0.805 107 L CB 0.878 42.865 42.059 -0.121 0.000 1.193 107 L HN 0.680 nan 8.230 nan 0.000 0.426 108 N N 2.610 121.277 118.700 -0.054 0.000 2.374 108 N HA 0.235 4.941 4.740 -0.057 0.000 0.284 108 N C 0.934 176.406 175.510 -0.064 0.000 1.280 108 N CA 0.006 53.022 53.050 -0.058 0.000 0.963 108 N CB 0.393 38.853 38.487 -0.046 0.000 1.141 108 N HN 0.524 nan 8.380 nan 0.000 0.565 109 A N -0.410 122.373 122.820 -0.062 0.000 1.908 109 A HA -0.178 4.108 4.320 -0.057 0.000 0.218 109 A C 1.691 179.243 177.584 -0.053 0.000 1.181 109 A CA 1.440 53.442 52.037 -0.058 0.000 0.627 109 A CB -0.751 18.216 19.000 -0.055 0.000 0.818 109 A HN 0.702 nan 8.150 nan 0.000 0.445 110 K N -1.423 118.947 120.400 -0.050 0.000 2.487 110 K HA 0.179 4.465 4.320 -0.057 0.000 0.192 110 K C 1.080 177.646 176.600 -0.056 0.000 1.027 110 K CA 0.493 56.752 56.287 -0.047 0.000 1.054 110 K CB -0.144 32.333 32.500 -0.039 0.000 0.824 110 K HN 0.710 nan 8.250 nan 0.000 0.510 111 G N 1.964 110.723 108.800 -0.068 0.000 2.179 111 G HA2 -0.286 3.640 3.960 -0.057 0.000 0.260 111 G HA3 -0.286 3.640 3.960 -0.057 0.000 0.260 111 G C -0.282 174.554 174.900 -0.107 0.000 0.977 111 G CA 0.198 45.243 45.100 -0.091 0.000 0.641 111 G HN 0.440 nan 8.290 nan 0.000 0.533 112 E N 0.417 120.570 120.200 -0.079 0.000 2.314 112 E HA 0.556 4.872 4.350 -0.057 0.000 0.262 112 E C 0.151 176.712 176.600 -0.065 0.000 1.093 112 E CA -0.558 55.800 56.400 -0.070 0.000 0.908 112 E CB 1.092 30.767 29.700 -0.042 0.000 1.091 112 E HN 0.440 nan 8.360 nan 0.000 0.425 113 E N 0.545 120.717 120.200 -0.047 0.000 2.301 113 E HA 0.253 4.569 4.350 -0.057 0.000 0.275 113 E C -0.648 175.970 176.600 0.030 0.000 1.030 113 E CA -0.027 56.373 56.400 0.000 0.000 0.852 113 E CB 1.557 31.280 29.700 0.039 0.000 1.060 113 E HN 0.267 nan 8.360 nan 0.000 0.401 114 T N 1.486 116.076 114.554 0.060 0.000 2.821 114 T HA 0.170 4.486 4.350 -0.057 0.000 0.306 114 T C -1.313 173.428 174.700 0.069 0.000 1.313 114 T CA -0.671 61.460 62.100 0.053 0.000 1.012 114 T CB 0.672 69.564 68.868 0.041 0.000 1.298 114 T HN 0.379 nan 8.240 nan 0.000 0.502 115 K N -0.131 120.280 120.400 0.018 0.000 3.096 115 K HA -0.118 4.168 4.320 -0.057 0.000 0.266 115 K C 0.035 176.636 176.600 0.002 0.000 1.043 115 K CA 0.894 57.138 56.287 -0.071 0.000 0.758 115 K CB -2.266 30.142 32.500 -0.153 0.000 1.260 115 K HN 0.957 nan 8.250 nan 0.000 0.481 116 A N 0.543 123.412 122.820 0.083 0.000 2.388 116 A HA 0.644 4.930 4.320 -0.057 0.000 0.257 116 A C 0.408 178.050 177.584 0.097 0.000 1.095 116 A CA -0.009 52.135 52.037 0.179 0.000 0.791 116 A CB 0.474 19.561 19.000 0.145 0.000 1.029 116 A HN 0.308 nan 8.150 nan 0.000 0.489 117 M N 1.861 121.558 119.600 0.161 0.000 2.326 117 M HA 0.338 4.784 4.480 -0.057 0.000 0.292 117 M C -0.965 175.403 176.300 0.113 0.000 1.081 117 M CA -0.172 55.060 55.300 -0.112 0.000 0.919 117 M CB 2.486 34.652 32.600 -0.723 0.000 1.634 117 M HN 0.914 nan 8.290 nan 0.000 0.451 118 E N 1.035 121.320 120.200 0.142 0.000 2.343 118 E HA 0.592 4.908 4.350 -0.057 0.000 0.270 118 E C -0.798 175.917 176.600 0.191 0.000 0.895 118 E CA -1.085 55.442 56.400 0.211 0.000 0.767 118 E CB 1.758 31.486 29.700 0.047 0.000 1.248 118 E HN 0.585 nan 8.360 nan 0.000 0.440 119 S N 1.908 117.487 115.700 -0.202 0.000 2.533 119 S HA -0.024 4.412 4.470 -0.057 0.000 0.282 119 S C 0.879 175.412 174.600 -0.113 0.000 1.304 119 S CA -0.553 57.423 58.200 -0.373 0.000 1.063 119 S CB 1.064 63.597 63.200 -1.112 0.000 0.881 119 S HN 0.556 nan 8.310 nan 0.000 0.493 120 Q N 2.518 122.327 119.800 0.014 0.000 2.050 120 Q HA -0.077 4.229 4.340 -0.057 0.000 0.202 120 Q C 1.141 177.109 176.000 -0.052 0.000 0.980 120 Q CA 1.484 57.282 55.803 -0.008 0.000 0.840 120 Q CB -0.319 28.427 28.738 0.013 0.000 0.898 120 Q HN 0.941 nan 8.270 nan 0.000 0.424 121 R N -0.807 119.649 120.500 -0.072 0.000 3.006 121 R HA 0.761 5.067 4.340 -0.057 0.000 0.235 121 R C -0.642 175.571 176.300 -0.144 0.000 1.362 121 R CA -0.539 55.470 56.100 -0.151 0.000 1.067 121 R CB 0.818 30.960 30.300 -0.263 0.000 1.396 121 R HN -0.074 nan 8.270 nan 0.000 0.504 122 A N 0.339 123.064 122.820 -0.159 0.000 2.302 122 A HA 0.512 4.798 4.320 -0.057 0.000 0.285 122 A C -1.272 176.198 177.584 -0.190 0.000 1.105 122 A CA -0.465 51.549 52.037 -0.039 0.000 0.816 122 A CB 0.237 19.240 19.000 0.006 0.000 1.067 122 A HN 0.588 nan 8.150 nan 0.000 0.489 123 Y N -0.363 119.901 120.300 -0.060 0.000 2.509 123 Y HA 0.529 5.043 4.550 -0.059 0.000 0.341 123 Y C 0.664 176.544 175.900 -0.034 0.000 1.038 123 Y CA -0.597 57.311 58.100 -0.320 0.000 1.089 123 Y CB 1.737 39.642 38.460 -0.923 0.000 1.241 123 Y HN 0.734 nan 8.280 nan 0.000 0.468 124 R N 2.917 123.464 120.500 0.078 0.000 2.220 124 R HA 0.344 4.650 4.340 -0.057 0.000 0.340 124 R C -1.771 174.798 176.300 0.448 0.000 1.076 124 R CA -0.111 56.155 56.100 0.277 0.000 0.920 124 R CB -0.162 30.248 30.300 0.183 0.000 1.062 124 R HN 0.526 nan 8.270 nan 0.000 0.469 125 F N 4.068 124.275 119.950 0.430 0.000 2.397 125 F HA 0.383 4.889 4.527 -0.034 0.000 0.331 125 F C 0.416 176.306 175.800 0.149 0.000 1.090 125 F CA -0.480 57.733 58.000 0.355 0.000 1.065 125 F CB 1.712 40.907 39.000 0.326 0.000 1.184 125 F HN 0.212 nan 8.300 nan 0.000 0.499 126 V N -0.636 119.412 119.914 0.224 0.000 3.160 126 V HA 0.454 4.540 4.120 -0.057 0.000 0.310 126 V C -0.701 175.404 176.094 0.019 0.000 1.181 126 V CA -1.432 60.919 62.300 0.086 0.000 1.047 126 V CB 1.512 33.361 31.823 0.045 0.000 1.068 126 V HN 0.678 nan 8.190 nan 0.000 0.441 127 Q N 0.831 120.607 119.800 -0.040 0.000 2.239 127 Q HA 0.393 4.699 4.340 -0.057 0.000 0.286 127 Q C 1.234 177.187 176.000 -0.078 0.000 1.102 127 Q CA 1.486 57.239 55.803 -0.083 0.000 0.936 127 Q CB 0.378 29.061 28.738 -0.091 0.000 1.127 127 Q HN 1.626 nan 8.270 nan 0.000 0.380 128 G N 2.971 111.718 108.800 -0.088 0.000 2.175 128 G HA2 -0.283 3.643 3.960 -0.057 0.000 0.244 128 G HA3 -0.283 3.643 3.960 -0.057 0.000 0.244 128 G C 0.027 174.869 174.900 -0.098 0.000 0.982 128 G CA 0.144 45.191 45.100 -0.089 0.000 0.641 128 G HN 0.493 nan 8.290 nan 0.000 0.527 129 K N 0.975 121.324 120.400 -0.084 0.000 2.156 129 K HA 0.546 4.832 4.320 -0.057 0.000 0.254 129 K C -0.683 175.843 176.600 -0.125 0.000 0.950 129 K CA -0.253 55.932 56.287 -0.171 0.000 0.849 129 K CB 0.991 33.359 32.500 -0.221 0.000 1.100 129 K HN 0.268 nan 8.250 nan 0.000 0.434 130 D N 1.234 121.454 120.400 -0.300 0.000 2.493 130 D HA 0.459 5.065 4.640 -0.057 0.000 0.239 130 D C -1.178 174.849 176.300 -0.455 0.000 1.049 130 D CA -0.451 53.464 54.000 -0.141 0.000 1.008 130 D CB 0.608 41.395 40.800 -0.021 0.000 1.398 130 D HN 0.469 nan 8.370 nan 0.000 0.513 131 W N -0.883 120.427 121.300 0.017 0.000 3.107 131 W HA 0.662 5.284 4.660 -0.063 0.000 0.331 131 W C 0.195 176.651 176.519 -0.105 0.000 1.204 131 W CA -0.569 56.704 57.345 -0.120 0.000 1.184 131 W CB 2.786 31.995 29.460 -0.418 0.000 1.421 131 W HN 0.829 nan 8.180 nan 0.000 0.544 132 G N 0.135 109.010 108.800 0.124 0.000 2.356 132 G HA2 0.436 4.362 3.960 -0.057 0.000 0.281 132 G HA3 0.436 4.362 3.960 -0.057 0.000 0.281 132 G C -2.384 172.157 174.900 -0.597 0.000 1.246 132 G CA -1.046 43.840 45.100 -0.357 0.000 0.889 132 G HN 0.174 nan 8.290 nan 0.000 0.486 133 F N 1.157 120.944 119.950 -0.272 0.000 2.427 133 F HA 0.589 5.080 4.527 -0.059 0.000 0.348 133 F C 1.305 176.949 175.800 -0.261 0.000 1.125 133 F CA -0.783 57.146 58.000 -0.118 0.000 0.989 133 F CB 2.363 41.427 39.000 0.107 0.000 1.165 133 F HN 0.551 nan 8.300 nan 0.000 0.442 134 K N 2.038 122.473 120.400 0.058 0.000 2.148 134 K HA -0.001 4.285 4.320 -0.057 0.000 0.204 134 K C 0.089 176.734 176.600 0.074 0.000 1.050 134 K CA 1.333 57.680 56.287 0.099 0.000 0.942 134 K CB 0.211 32.805 32.500 0.156 0.000 0.724 134 K HN 0.508 nan 8.250 nan 0.000 0.446 135 K N 0.438 120.839 120.400 0.002 0.000 2.682 135 K HA 0.082 4.368 4.320 -0.057 0.000 0.189 135 K C -0.295 176.363 176.600 0.096 0.000 1.062 135 K CA -0.368 55.788 56.287 -0.219 0.000 0.997 135 K CB 0.557 32.472 32.500 -0.975 0.000 1.405 135 K HN 0.010 nan 8.250 nan 0.000 0.588 136 F N 1.691 121.707 119.950 0.110 0.000 2.163 136 F HA 0.189 4.685 4.527 -0.052 0.000 0.297 136 F C 0.429 176.300 175.800 0.118 0.000 1.094 136 F CA 0.634 58.675 58.000 0.069 0.000 1.290 136 F CB 0.409 39.442 39.000 0.054 0.000 1.017 136 F HN 0.227 nan 8.300 nan 0.000 0.483 137 I N 0.031 120.661 120.570 0.100 0.000 2.785 137 I HA 0.217 4.353 4.170 -0.057 0.000 0.293 137 I C -0.969 175.181 176.117 0.055 0.000 1.446 137 I CA -0.903 60.374 61.300 -0.038 0.000 1.028 137 I CB 1.376 39.226 38.000 -0.249 0.000 1.349 137 I HN -0.260 nan 8.210 nan 0.000 0.438 138 R N 5.923 126.334 120.500 -0.147 0.000 2.491 138 R HA 0.278 4.584 4.340 -0.057 0.000 0.283 138 R C 0.791 177.051 176.300 -0.067 0.000 1.072 138 R CA -0.364 55.523 56.100 -0.355 0.000 1.048 138 R CB 0.751 30.816 30.300 -0.392 0.000 0.983 138 R HN 0.653 nan 8.270 nan 0.000 0.450 139 R N 1.573 122.035 120.500 -0.064 0.000 2.091 139 R HA -0.179 4.127 4.340 -0.057 0.000 0.238 139 R C 1.364 177.687 176.300 0.038 0.000 1.136 139 R CA 2.314 58.441 56.100 0.044 0.000 0.959 139 R CB -0.168 30.162 30.300 0.049 0.000 0.856 139 R HN 0.727 nan 8.270 nan 0.000 0.437 140 D N -0.295 120.108 120.400 0.005 0.000 2.178 140 D HA -0.204 4.402 4.640 -0.057 0.000 0.201 140 D C 1.630 177.961 176.300 0.051 0.000 0.980 140 D CA 0.788 54.800 54.000 0.020 0.000 0.842 140 D CB -0.493 40.312 40.800 0.007 0.000 0.948 140 D HN 0.171 nan 8.370 nan 0.000 0.472 141 F N 0.673 120.576 119.950 -0.078 0.000 2.146 141 F HA 0.029 4.521 4.527 -0.058 0.000 0.298 141 F C 1.959 177.727 175.800 -0.054 0.000 1.096 141 F CA 0.595 58.552 58.000 -0.072 0.000 1.275 141 F CB -0.353 38.588 39.000 -0.099 0.000 1.008 141 F HN -0.002 nan 8.300 nan 0.000 0.480 142 L N -0.049 121.119 121.223 -0.092 0.000 2.046 142 L HA -0.181 4.124 4.340 -0.057 0.000 0.208 142 L C 2.061 178.845 176.870 -0.144 0.000 1.077 142 L CA 1.585 56.329 54.840 -0.160 0.000 0.747 142 L CB -1.028 41.027 42.059 -0.007 0.000 0.896 142 L HN 0.115 nan 8.230 nan 0.000 0.432 143 L N -0.678 120.513 121.223 -0.054 0.000 2.056 143 L HA -0.168 4.138 4.340 -0.057 0.000 0.207 143 L C 2.312 179.129 176.870 -0.088 0.000 1.078 143 L CA 1.495 56.315 54.840 -0.033 0.000 0.749 143 L CB -1.627 40.436 42.059 0.006 0.000 0.901 143 L HN 0.306 nan 8.230 nan 0.000 0.433 144 D N -0.041 120.286 120.400 -0.121 0.000 2.144 144 D HA -0.151 4.455 4.640 -0.057 0.000 0.199 144 D C 1.353 177.542 176.300 -0.184 0.000 0.984 144 D CA 0.951 54.877 54.000 -0.124 0.000 0.834 144 D CB 0.162 40.907 40.800 -0.091 0.000 0.955 144 D HN 0.321 nan 8.370 nan 0.000 0.465 145 E N 0.228 120.235 120.200 -0.322 0.000 2.394 145 E HA 0.226 4.541 4.350 -0.057 0.000 0.191 145 E C 1.516 177.984 176.600 -0.221 0.000 1.044 145 E CA -0.176 56.032 56.400 -0.320 0.000 0.939 145 E CB 0.365 29.734 29.700 -0.551 0.000 1.089 145 E HN 0.117 nan 8.360 nan 0.000 0.456 146 A N 1.707 124.435 122.820 -0.154 0.000 1.927 146 A HA -0.297 3.989 4.320 -0.057 0.000 0.220 146 A C 1.901 179.431 177.584 -0.090 0.000 1.185 146 A CA 1.663 53.640 52.037 -0.100 0.000 0.639 146 A CB -0.358 18.610 19.000 -0.054 0.000 0.820 146 A HN 0.211 nan 8.150 nan 0.000 0.451 147 N N -0.141 118.508 118.700 -0.085 0.000 2.061 147 N HA -0.139 4.567 4.740 -0.057 0.000 0.193 147 N C 1.792 177.255 175.510 -0.077 0.000 1.030 147 N CA 1.805 54.813 53.050 -0.070 0.000 0.856 147 N CB -0.807 37.644 38.487 -0.061 0.000 1.023 147 N HN 0.520 nan 8.380 nan 0.000 0.424 148 G N 0.262 109.004 108.800 -0.097 0.000 2.441 148 G HA2 0.029 3.954 3.960 -0.057 0.000 0.212 148 G HA3 0.029 3.954 3.960 -0.057 0.000 0.212 148 G C 1.497 176.335 174.900 -0.103 0.000 1.164 148 G CA 0.001 45.045 45.100 -0.093 0.000 0.811 148 G HN 0.209 nan 8.290 nan 0.000 0.535 149 L N -0.254 120.888 121.223 -0.136 0.000 2.529 149 L HA 0.406 4.712 4.340 -0.057 0.000 0.223 149 L C 0.621 177.410 176.870 -0.135 0.000 1.113 149 L CA 0.238 54.995 54.840 -0.138 0.000 0.861 149 L CB 0.214 42.162 42.059 -0.185 0.000 1.012 149 L HN 0.078 nan 8.230 nan 0.000 0.461 150 L N 1.495 122.651 121.223 -0.112 0.000 2.725 150 L HA 0.301 4.607 4.340 -0.057 0.000 0.270 150 L C -2.363 174.466 176.870 -0.069 0.000 1.422 150 L CA -1.369 53.416 54.840 -0.091 0.000 0.770 150 L CB 0.764 42.793 42.059 -0.050 0.000 1.081 150 L HN -0.137 nan 8.230 nan 0.000 0.527 151 P HA -0.018 nan 4.420 nan 0.000 0.263 151 P C -0.155 177.111 177.300 -0.057 0.000 1.195 151 P CA 0.590 63.654 63.100 -0.061 0.000 0.762 151 P CB 0.765 32.429 31.700 -0.060 0.000 0.799 152 D N 1.356 121.724 120.400 -0.053 0.000 2.983 152 D HA -0.214 4.392 4.640 -0.057 0.000 0.225 152 D C 0.383 176.643 176.300 -0.066 0.000 1.174 152 D CA 1.854 55.820 54.000 -0.057 0.000 0.831 152 D CB -1.539 39.229 40.800 -0.054 0.000 1.104 152 D HN 0.663 nan 8.370 nan 0.000 0.421 153 D N -0.678 119.690 120.400 -0.053 0.000 2.800 153 D HA -0.208 4.398 4.640 -0.057 0.000 0.232 153 D C -0.746 175.540 176.300 -0.022 0.000 1.137 153 D CA 1.187 55.166 54.000 -0.035 0.000 0.718 153 D CB -0.635 40.120 40.800 -0.076 0.000 1.084 153 D HN 0.445 nan 8.370 nan 0.000 0.432 154 K N 0.200 120.572 120.400 -0.046 0.000 2.323 154 K HA 0.530 4.816 4.320 -0.057 0.000 0.259 154 K C -0.626 175.905 176.600 -0.115 0.000 0.947 154 K CA -1.179 55.071 56.287 -0.061 0.000 0.819 154 K CB 1.934 34.396 32.500 -0.064 0.000 1.109 154 K HN 0.082 nan 8.250 nan 0.000 0.429 155 L N 2.467 123.582 121.223 -0.181 0.000 2.265 155 L HA 0.321 4.627 4.340 -0.057 0.000 0.289 155 L C -0.869 175.848 176.870 -0.254 0.000 1.033 155 L CA 0.322 54.974 54.840 -0.313 0.000 0.814 155 L CB 1.457 43.120 42.059 -0.660 0.000 1.203 155 L HN 0.495 nan 8.230 nan 0.000 0.423 156 T N 6.786 121.241 114.554 -0.165 0.000 2.756 156 T HA 0.550 4.866 4.350 -0.057 0.000 0.290 156 T C -0.138 174.551 174.700 -0.018 0.000 0.985 156 T CA -0.219 61.824 62.100 -0.095 0.000 0.955 156 T CB 0.367 69.198 68.868 -0.062 0.000 0.930 156 T HN 0.429 nan 8.240 nan 0.000 0.451 157 L N 3.233 124.477 121.223 0.034 0.000 2.334 157 L HA 0.678 4.984 4.340 -0.057 0.000 0.275 157 L C -0.716 176.370 176.870 0.360 0.000 1.036 157 L CA -1.024 53.926 54.840 0.183 0.000 0.807 157 L CB 1.207 43.357 42.059 0.152 0.000 1.231 157 L HN 0.477 nan 8.230 nan 0.000 0.438 158 F N 2.257 122.317 119.950 0.182 0.000 2.493 158 F HA 0.508 5.007 4.527 -0.048 0.000 0.329 158 F C -0.655 175.262 175.800 0.195 0.000 1.126 158 F CA -1.246 56.843 58.000 0.149 0.000 0.937 158 F CB 1.526 40.584 39.000 0.095 0.000 1.146 158 F HN 0.403 nan 8.300 nan 0.000 0.442 159 C N 6.993 126.148 119.300 -0.241 0.000 2.344 159 C HA 0.562 4.988 4.460 -0.057 0.000 0.326 159 C C -1.011 173.608 174.990 -0.620 0.000 1.201 159 C CA -0.330 58.471 59.018 -0.361 0.000 1.410 159 C CB 0.009 27.649 27.740 -0.167 0.000 2.070 159 C HN 0.861 nan 8.230 nan 0.000 0.445 160 E N 4.572 124.407 120.200 -0.609 0.000 2.133 160 E HA 0.519 4.835 4.350 -0.057 0.000 0.274 160 E C -0.845 175.431 176.600 -0.541 0.000 0.930 160 E CA -0.430 55.621 56.400 -0.581 0.000 0.770 160 E CB 2.026 31.475 29.700 -0.419 0.000 1.104 160 E HN 0.552 nan 8.360 nan 0.000 0.403 161 V N 2.046 121.483 119.914 -0.795 0.000 2.581 161 V HA 0.337 4.423 4.120 -0.057 0.000 0.303 161 V C -0.170 175.552 176.094 -0.620 0.000 1.041 161 V CA -0.719 61.094 62.300 -0.811 0.000 0.907 161 V CB 2.002 32.996 31.823 -1.381 0.000 0.994 161 V HN 0.594 nan 8.190 nan 0.000 0.442 162 S N 2.606 118.105 115.700 -0.335 0.000 2.733 162 S HA 0.432 4.868 4.470 -0.057 0.000 0.307 162 S C -0.476 174.083 174.600 -0.068 0.000 1.127 162 S CA -0.457 57.638 58.200 -0.175 0.000 1.097 162 S CB 1.410 64.545 63.200 -0.109 0.000 1.003 162 S HN 0.440 nan 8.310 nan 0.000 0.477 163 V N 4.385 124.295 119.914 -0.007 0.000 2.389 163 V HA 0.119 4.205 4.120 -0.057 0.000 0.264 163 V C 1.159 177.309 176.094 0.093 0.000 1.049 163 V CA -0.197 62.168 62.300 0.109 0.000 0.932 163 V CB 0.807 32.761 31.823 0.218 0.000 1.011 163 V HN 0.839 nan 8.190 nan 0.000 0.475 164 V N 1.682 121.654 119.914 0.096 0.000 3.660 164 V HA 0.373 4.459 4.120 -0.057 0.000 0.276 164 V C 0.368 176.507 176.094 0.076 0.000 1.317 164 V CA 0.371 62.713 62.300 0.070 0.000 1.097 164 V CB -0.267 31.586 31.823 0.051 0.000 0.863 164 V HN 0.833 nan 8.190 nan 0.000 0.438 165 Q N -0.037 119.824 119.800 0.102 0.000 2.378 165 Q HA 0.324 4.630 4.340 -0.057 0.000 0.262 165 Q C -1.884 174.178 176.000 0.102 0.000 0.978 165 Q CA -0.462 55.393 55.803 0.088 0.000 0.918 165 Q CB 2.525 31.312 28.738 0.081 0.000 1.415 165 Q HN 0.430 nan 8.270 nan 0.000 0.409 166 D N 0.000 120.446 120.400 0.076 0.000 6.856 166 D HA 0.000 4.606 4.640 -0.057 0.000 0.175 166 D CA 0.000 54.037 54.000 0.061 0.000 0.868 166 D CB 0.000 40.831 40.800 0.052 0.000 0.688 166 D HN 0.000 nan 8.370 nan 0.000 0.683