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 2r9h_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.145 176.094 0.085 0.000 1.182 2 V CA 0.000 62.373 62.300 0.123 0.000 1.235 2 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 3 R N 3.423 124.011 120.500 0.146 0.000 2.584 3 R HA 0.833 5.173 4.340 0.001 0.000 0.276 3 R C -2.021 174.357 176.300 0.129 0.000 1.046 3 R CA -0.841 55.317 56.100 0.096 0.000 0.906 3 R CB 2.179 32.515 30.300 0.061 0.000 1.215 3 R HN 0.909 nan 8.270 nan 0.000 0.449 4 L N 4.869 126.145 121.223 0.088 0.000 2.298 4 L HA 0.484 4.824 4.340 0.001 0.000 0.284 4 L C -1.011 175.889 176.870 0.049 0.000 1.013 4 L CA -0.910 53.971 54.840 0.070 0.000 0.824 4 L CB 1.720 43.807 42.059 0.046 0.000 1.221 4 L HN 0.388 nan 8.230 nan 0.000 0.418 5 L N 5.321 126.558 121.223 0.023 0.000 2.366 5 L HA 0.361 4.701 4.340 0.001 0.000 0.266 5 L C 0.059 176.941 176.870 0.021 0.000 1.010 5 L CA -0.304 54.551 54.840 0.024 0.000 0.879 5 L CB 0.777 42.841 42.059 0.009 0.000 1.228 5 L HN 0.520 nan 8.230 nan 0.000 0.439 6 E N 2.492 122.724 120.200 0.055 0.000 2.319 6 E HA 0.663 5.014 4.350 0.001 0.000 0.268 6 E C -0.672 175.984 176.600 0.094 0.000 1.050 6 E CA -0.380 56.082 56.400 0.104 0.000 0.878 6 E CB 1.661 31.481 29.700 0.200 0.000 1.066 6 E HN 0.470 nan 8.360 nan 0.000 0.406 7 S N -0.631 115.128 115.700 0.099 0.000 2.688 7 S HA 0.658 5.129 4.470 0.001 0.000 0.275 7 S C 0.467 175.094 174.600 0.044 0.000 1.175 7 S CA -0.331 57.901 58.200 0.052 0.000 0.818 7 S CB 1.157 64.370 63.200 0.022 0.000 1.157 7 S HN 1.262 nan 8.310 nan 0.000 0.482 8 G N -0.639 108.170 108.800 0.014 0.000 2.134 8 G HA2 0.091 4.052 3.960 0.001 0.000 0.209 8 G HA3 0.091 4.052 3.960 0.001 0.000 0.209 8 G C 0.691 175.578 174.900 -0.023 0.000 0.993 8 G CA 0.317 45.417 45.100 0.000 0.000 0.669 8 G HN 1.401 nan 8.290 nan 0.000 0.519 9 G N -0.740 108.048 108.800 -0.019 0.000 2.624 9 G HA2 0.791 4.752 3.960 0.001 0.000 0.217 9 G HA3 0.791 4.752 3.960 0.001 0.000 0.217 9 G C 1.238 176.120 174.900 -0.030 0.000 1.506 9 G CA 1.435 46.520 45.100 -0.025 0.000 1.072 9 G HN 2.017 nan 8.290 nan 0.000 0.568 10 G N -1.683 107.100 108.800 -0.029 0.000 2.464 10 G HA2 0.170 4.131 3.960 0.001 0.000 0.216 10 G HA3 0.170 4.131 3.960 0.001 0.000 0.216 10 G C -0.857 174.041 174.900 -0.003 0.000 1.186 10 G CA 0.032 45.111 45.100 -0.035 0.000 1.010 10 G HN 1.339 nan 8.290 nan 0.000 0.585 11 L N 1.076 122.313 121.223 0.024 0.000 2.289 11 L HA 0.749 5.089 4.340 0.001 0.000 0.285 11 L C 0.521 177.427 176.870 0.061 0.000 1.049 11 L CA -0.397 54.486 54.840 0.072 0.000 0.804 11 L CB 1.267 43.409 42.059 0.138 0.000 1.195 11 L HN 1.531 nan 8.230 nan 0.000 0.428 12 V N 1.868 121.821 119.914 0.065 0.000 2.841 12 V HA 0.557 4.677 4.120 0.001 0.000 0.310 12 V C -0.440 175.687 176.094 0.054 0.000 1.090 12 V CA -1.013 61.314 62.300 0.045 0.000 0.930 12 V CB 1.536 33.368 31.823 0.016 0.000 1.014 12 V HN 0.762 nan 8.190 nan 0.000 0.425 13 Q N 2.587 122.411 119.800 0.039 0.000 2.352 13 Q HA 0.324 4.664 4.340 0.001 0.000 0.260 13 Q C -2.398 173.616 176.000 0.023 0.000 0.976 13 Q CA -1.427 54.396 55.803 0.034 0.000 0.881 13 Q CB 0.838 29.589 28.738 0.021 0.000 1.235 13 Q HN 0.566 nan 8.270 nan 0.000 0.419 14 P HA -0.074 nan 4.420 nan 0.000 0.262 14 P C 0.481 177.781 177.300 -0.000 0.000 1.182 14 P CA 1.082 64.191 63.100 0.014 0.000 0.761 14 P CB 0.402 32.112 31.700 0.017 0.000 0.795 15 G N 1.895 110.688 108.800 -0.011 0.000 2.241 15 G HA2 -0.189 3.772 3.960 0.001 0.000 0.244 15 G HA3 -0.189 3.772 3.960 0.001 0.000 0.244 15 G C 0.717 175.599 174.900 -0.029 0.000 0.998 15 G CA -0.012 45.074 45.100 -0.023 0.000 0.621 15 G HN 0.863 nan 8.290 nan 0.000 0.519 16 G N -0.165 108.622 108.800 -0.022 0.000 2.485 16 G HA2 0.692 4.653 3.960 0.001 0.000 0.260 16 G HA3 0.692 4.653 3.960 0.001 0.000 0.260 16 G C 0.281 175.157 174.900 -0.040 0.000 1.459 16 G CA 1.031 46.115 45.100 -0.025 0.000 1.060 16 G HN 1.823 nan 8.290 nan 0.000 0.546 17 S N -1.434 114.241 115.700 -0.040 0.000 2.537 17 S HA 0.628 5.099 4.470 0.001 0.000 0.271 17 S C -0.867 173.701 174.600 -0.054 0.000 1.148 17 S CA -0.754 57.412 58.200 -0.056 0.000 0.868 17 S CB 1.397 64.561 63.200 -0.061 0.000 1.115 17 S HN 1.429 nan 8.310 nan 0.000 0.461 18 L N -0.976 120.203 121.223 -0.074 0.000 2.424 18 L HA 0.798 5.139 4.340 0.001 0.000 0.258 18 L C -1.205 175.609 176.870 -0.094 0.000 0.995 18 L CA -0.961 53.834 54.840 -0.074 0.000 0.821 18 L CB 2.165 44.179 42.059 -0.076 0.000 1.383 18 L HN 0.776 nan 8.230 nan 0.000 0.410 19 K N 2.799 123.161 120.400 -0.063 0.000 2.339 19 K HA 0.611 4.931 4.320 0.001 0.000 0.264 19 K C -1.388 175.194 176.600 -0.030 0.000 0.986 19 K CA -0.568 55.697 56.287 -0.038 0.000 0.866 19 K CB 1.233 33.742 32.500 0.015 0.000 1.103 19 K HN 0.702 nan 8.250 nan 0.000 0.441 20 L N 2.686 123.844 121.223 -0.109 0.000 2.312 20 L HA 0.353 4.693 4.340 0.001 0.000 0.281 20 L C -0.065 176.844 176.870 0.064 0.000 1.070 20 L CA -0.547 54.235 54.840 -0.097 0.000 0.805 20 L CB 1.791 43.642 42.059 -0.347 0.000 1.174 20 L HN 0.610 nan 8.230 nan 0.000 0.434 21 S N 0.792 116.557 115.700 0.108 0.000 2.621 21 S HA 0.502 4.973 4.470 0.001 0.000 0.302 21 S C -0.951 173.730 174.600 0.135 0.000 1.093 21 S CA -0.609 57.599 58.200 0.013 0.000 1.017 21 S CB 2.032 65.180 63.200 -0.086 0.000 1.077 21 S HN 0.703 nan 8.310 nan 0.000 0.517 22 c N 2.785 121.386 118.600 0.003 0.000 2.478 22 c HA 0.755 5.326 4.570 0.001 0.000 0.334 22 c C 0.077 174.073 174.090 -0.156 0.000 1.106 22 c CA -0.543 55.763 56.329 -0.038 0.000 1.363 22 c CB -1.134 41.294 42.510 -0.138 0.000 1.941 22 c HN 0.966 nan 8.230 nan 0.000 0.436 23 A N 4.636 127.377 122.820 -0.131 0.000 2.362 23 A HA 0.750 5.071 4.320 0.001 0.000 0.276 23 A C 0.333 177.824 177.584 -0.156 0.000 1.153 23 A CA 0.256 52.188 52.037 -0.176 0.000 0.813 23 A CB 0.410 19.338 19.000 -0.121 0.000 1.081 23 A HN 1.701 nan 8.150 nan 0.000 0.507 24 A N 2.539 125.196 122.820 -0.272 0.000 2.340 24 A HA 0.882 5.203 4.320 0.001 0.000 0.331 24 A C 0.099 177.518 177.584 -0.275 0.000 1.140 24 A CA 0.091 52.005 52.037 -0.206 0.000 0.801 24 A CB 0.947 19.792 19.000 -0.259 0.000 1.234 24 A HN 2.124 nan 8.150 nan 0.000 0.469 25 S N -0.369 115.238 115.700 -0.156 0.000 2.543 25 S HA 0.669 5.140 4.470 0.001 0.000 0.274 25 S C 0.202 174.810 174.600 0.013 0.000 1.149 25 S CA 0.139 58.254 58.200 -0.141 0.000 0.866 25 S CB 1.001 64.158 63.200 -0.072 0.000 1.111 25 S HN 2.654 nan 8.310 nan 0.000 0.457 26 G N 0.463 109.261 108.800 -0.003 0.000 2.179 26 G HA2 -0.015 3.945 3.960 0.001 0.000 0.220 26 G HA3 -0.015 3.945 3.960 0.001 0.000 0.220 26 G C -0.278 174.763 174.900 0.234 0.000 0.990 26 G CA 0.326 45.497 45.100 0.118 0.000 0.646 26 G HN 2.048 nan 8.290 nan 0.000 0.517 27 F N -1.154 118.820 119.950 0.040 0.000 2.654 27 F HA 0.712 5.239 4.527 0.000 0.000 0.308 27 F C -0.783 175.114 175.800 0.162 0.000 1.108 27 F CA -2.030 56.020 58.000 0.084 0.000 0.957 27 F CB 0.898 39.913 39.000 0.025 0.000 1.309 27 F HN -0.087 nan 8.300 nan 0.000 0.446 28 D N 2.163 122.732 120.400 0.281 0.000 2.385 28 D HA -0.057 4.583 4.640 0.001 0.000 0.260 28 D C 0.701 177.177 176.300 0.293 0.000 1.326 28 D CA 0.467 54.581 54.000 0.189 0.000 1.023 28 D CB -0.154 40.747 40.800 0.167 0.000 1.083 28 D HN 0.685 nan 8.370 nan 0.000 0.517 29 Y N 2.738 122.968 120.300 -0.116 0.000 2.274 29 Y HA -0.160 4.390 4.550 0.001 0.000 0.290 29 Y C 1.565 177.554 175.900 0.148 0.000 1.145 29 Y CA 1.267 59.328 58.100 -0.065 0.000 1.203 29 Y CB 0.038 38.302 38.460 -0.327 0.000 0.984 29 Y HN 0.294 nan 8.280 nan 0.000 0.533 30 S N 0.767 116.489 115.700 0.037 0.000 3.983 30 S HA 0.357 4.828 4.470 0.001 0.000 0.194 30 S C 0.789 175.370 174.600 -0.032 0.000 1.464 30 S CA -0.541 57.631 58.200 -0.047 0.000 1.021 30 S CB 0.096 63.308 63.200 0.020 0.000 1.424 30 S HN 0.452 nan 8.310 nan 0.000 0.473 31 R N -0.198 120.283 120.500 -0.032 0.000 2.570 31 R HA 0.177 4.518 4.340 0.001 0.000 0.203 31 R C -1.148 175.059 176.300 -0.155 0.000 0.968 31 R CA 0.204 56.238 56.100 -0.111 0.000 1.514 31 R CB 0.318 30.504 30.300 -0.190 0.000 1.719 31 R HN 0.541 nan 8.270 nan 0.000 0.503 32 Y N -0.805 119.559 120.300 0.107 0.000 2.446 32 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 32 Y C -0.025 175.972 175.900 0.161 0.000 1.055 32 Y CA -1.004 57.234 58.100 0.230 0.000 1.101 32 Y CB 0.874 39.463 38.460 0.215 0.000 1.221 32 Y HN -0.165 nan 8.280 nan 0.000 0.460 33 W N 3.513 124.965 121.300 0.254 0.000 2.190 33 W HA 0.390 5.051 4.660 0.000 0.000 0.330 33 W C -0.525 176.052 176.519 0.096 0.000 1.299 33 W CA -0.441 56.964 57.345 0.100 0.000 1.215 33 W CB 0.331 29.794 29.460 0.005 0.000 1.147 33 W HN 0.127 nan 8.180 nan 0.000 0.563 34 M N 2.347 122.075 119.600 0.213 0.000 2.598 34 M HA 0.472 4.952 4.480 0.001 0.000 0.317 34 M C -0.304 176.070 176.300 0.123 0.000 1.179 34 M CA -0.971 54.403 55.300 0.123 0.000 0.936 34 M CB 1.744 34.393 32.600 0.081 0.000 1.713 34 M HN 0.336 nan 8.290 nan 0.000 0.460 35 S N 0.440 116.155 115.700 0.026 0.000 2.618 35 S HA 0.795 5.265 4.470 0.001 0.000 0.277 35 S C -2.322 172.224 174.600 -0.090 0.000 1.138 35 S CA -0.526 57.758 58.200 0.139 0.000 0.844 35 S CB 1.233 64.669 63.200 0.393 0.000 1.127 35 S HN 0.584 nan 8.310 nan 0.000 0.474 36 W N 1.684 123.046 121.300 0.104 0.000 2.656 36 W HA 0.707 5.367 4.660 0.001 0.000 0.327 36 W C -1.026 175.507 176.519 0.023 0.000 1.041 36 W CA -0.510 56.869 57.345 0.057 0.000 1.229 36 W CB 1.760 31.219 29.460 -0.002 0.000 1.397 36 W HN 0.412 nan 8.180 nan 0.000 0.479 37 V N 3.718 123.837 119.914 0.343 0.000 2.876 37 V HA 0.636 4.756 4.120 0.001 0.000 0.312 37 V C -0.214 176.065 176.094 0.307 0.000 1.085 37 V CA -1.333 61.121 62.300 0.257 0.000 0.945 37 V CB 1.978 33.897 31.823 0.159 0.000 1.017 37 V HN 0.596 nan 8.190 nan 0.000 0.428 38 R N 2.651 123.229 120.500 0.130 0.000 2.892 38 R HA 0.820 5.161 4.340 0.001 0.000 0.265 38 R C -1.134 175.165 176.300 -0.001 0.000 1.025 38 R CA -0.888 55.152 56.100 -0.101 0.000 0.982 38 R CB 2.320 32.285 30.300 -0.559 0.000 1.185 38 R HN 0.659 nan 8.270 nan 0.000 0.484 39 Q N 1.498 121.248 119.800 -0.084 0.000 2.374 39 Q HA 0.400 4.740 4.340 0.001 0.000 0.250 39 Q C -1.387 174.574 176.000 -0.065 0.000 0.918 39 Q CA -0.520 55.286 55.803 0.005 0.000 0.778 39 Q CB 2.158 30.986 28.738 0.151 0.000 1.328 39 Q HN 0.861 nan 8.270 nan 0.000 0.445 40 A N 4.494 127.288 122.820 -0.043 0.000 2.425 40 A HA 0.447 4.767 4.320 0.001 0.000 0.242 40 A C -2.266 175.317 177.584 -0.000 0.000 1.077 40 A CA -0.931 51.091 52.037 -0.025 0.000 0.781 40 A CB -0.204 18.798 19.000 0.003 0.000 1.020 40 A HN 0.535 nan 8.150 nan 0.000 0.494 41 P HA 0.207 nan 4.420 nan 0.000 0.258 41 P C 0.935 178.252 177.300 0.028 0.000 1.187 41 P CA 1.983 65.095 63.100 0.021 0.000 0.767 41 P CB 0.290 32.012 31.700 0.036 0.000 0.770 42 G N 2.183 110.998 108.800 0.025 0.000 2.179 42 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 42 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 42 G C 0.282 175.196 174.900 0.022 0.000 0.977 42 G CA 0.045 45.160 45.100 0.025 0.000 0.641 42 G HN 0.517 nan 8.290 nan 0.000 0.533 43 K N -0.264 120.150 120.400 0.023 0.000 2.380 43 K HA 0.664 4.984 4.320 0.001 0.000 0.243 43 K C 0.979 177.593 176.600 0.023 0.000 1.071 43 K CA -0.415 55.886 56.287 0.024 0.000 0.942 43 K CB 0.921 33.437 32.500 0.027 0.000 1.324 43 K HN 0.225 nan 8.250 nan 0.000 0.517 44 G N 0.273 109.089 108.800 0.027 0.000 2.537 44 G HA2 0.467 4.428 3.960 0.001 0.000 0.297 44 G HA3 0.467 4.428 3.960 0.001 0.000 0.297 44 G C -0.588 174.339 174.900 0.045 0.000 1.310 44 G CA -0.816 44.300 45.100 0.027 0.000 1.027 44 G HN 0.277 nan 8.290 nan 0.000 0.505 45 L N 0.459 121.711 121.223 0.048 0.000 2.326 45 L HA 0.416 4.756 4.340 0.001 0.000 0.278 45 L C 0.019 176.953 176.870 0.107 0.000 1.092 45 L CA -0.378 54.514 54.840 0.086 0.000 0.810 45 L CB 1.144 43.246 42.059 0.071 0.000 1.153 45 L HN 0.149 nan 8.230 nan 0.000 0.439 46 K N 2.984 123.460 120.400 0.127 0.000 2.578 46 K HA 0.147 4.468 4.320 0.001 0.000 0.250 46 K C -1.241 175.473 176.600 0.191 0.000 0.955 46 K CA -0.578 55.800 56.287 0.151 0.000 0.825 46 K CB 1.802 34.369 32.500 0.111 0.000 1.151 46 K HN 0.464 nan 8.250 nan 0.000 0.432 47 W N 5.671 127.013 121.300 0.071 0.000 2.264 47 W HA 0.002 4.662 4.660 0.000 0.000 0.331 47 W C 0.295 176.868 176.519 0.089 0.000 1.364 47 W CA -0.019 57.390 57.345 0.107 0.000 1.253 47 W CB 0.399 29.975 29.460 0.193 0.000 1.215 47 W HN 0.523 nan 8.180 nan 0.000 0.561 48 I N 4.490 124.660 120.570 -0.667 0.000 2.899 48 I HA 0.392 4.562 4.170 0.001 0.000 0.257 48 I C 1.304 176.682 176.117 -1.231 0.000 1.115 48 I CA 1.049 61.864 61.300 -0.809 0.000 1.451 48 I CB -1.318 36.328 38.000 -0.590 0.000 1.251 48 I HN 0.540 nan 8.210 nan 0.000 0.456 49 G N 0.856 108.906 108.800 -1.250 0.000 2.550 49 G HA2 0.569 4.529 3.960 0.001 0.000 0.293 49 G HA3 0.569 4.529 3.960 0.001 0.000 0.293 49 G C -1.658 173.181 174.900 -0.102 0.000 1.402 49 G CA -0.401 44.171 45.100 -0.880 0.000 0.784 49 G HN 0.245 nan 8.290 nan 0.000 0.482 50 E N -1.410 118.874 120.200 0.140 0.000 2.390 50 E HA 0.743 5.094 4.350 0.001 0.000 0.277 50 E C -1.753 174.937 176.600 0.150 0.000 0.939 50 E CA -1.029 55.571 56.400 0.333 0.000 0.769 50 E CB 2.971 33.008 29.700 0.561 0.000 1.251 50 E HN 0.665 nan 8.360 nan 0.000 0.450 51 I N 2.566 123.210 120.570 0.124 0.000 2.610 51 I HA 0.251 4.422 4.170 0.001 0.000 0.289 51 I C -1.184 174.690 176.117 -0.405 0.000 1.163 51 I CA -0.807 60.428 61.300 -0.108 0.000 1.044 51 I CB 1.630 39.603 38.000 -0.044 0.000 1.251 51 I HN 0.776 nan 8.210 nan 0.000 0.424 52 N N 7.661 125.773 118.700 -0.981 0.000 2.326 52 N HA 0.281 5.022 4.740 0.001 0.000 0.239 52 N C -2.369 172.724 175.510 -0.695 0.000 1.301 52 N CA -1.317 50.818 53.050 -1.524 0.000 0.909 52 N CB -0.055 37.366 38.487 -1.776 0.000 1.156 52 N HN 0.278 nan 8.380 nan 0.000 0.462 53 P HA -0.100 nan 4.420 nan 0.000 0.216 53 P C 1.121 178.293 177.300 -0.214 0.000 1.153 53 P CA 1.410 64.327 63.100 -0.306 0.000 0.848 53 P CB -0.003 31.567 31.700 -0.216 0.000 0.787 54 V N -4.746 115.037 119.914 -0.217 0.000 3.620 54 V HA 0.202 4.323 4.120 0.001 0.000 0.286 54 V C 0.567 176.585 176.094 -0.127 0.000 1.288 54 V CA 0.370 62.589 62.300 -0.135 0.000 1.178 54 V CB -1.532 30.228 31.823 -0.105 0.000 0.986 54 V HN 0.092 nan 8.190 nan 0.000 0.431 55 S N 0.293 115.894 115.700 -0.165 0.000 3.257 55 S HA -0.273 4.198 4.470 0.001 0.000 0.300 55 S C 1.497 176.037 174.600 -0.101 0.000 1.275 55 S CA 1.448 59.578 58.200 -0.116 0.000 1.023 55 S CB -2.210 60.963 63.200 -0.045 0.000 1.180 55 S HN 1.286 nan 8.310 nan 0.000 0.660 56 S N -0.550 115.072 115.700 -0.129 0.000 2.425 56 S HA 0.140 4.611 4.470 0.001 0.000 0.225 56 S C 0.686 175.240 174.600 -0.078 0.000 1.024 56 S CA 0.562 58.712 58.200 -0.084 0.000 0.951 56 S CB 0.047 63.204 63.200 -0.072 0.000 0.796 56 S HN 0.464 nan 8.310 nan 0.000 0.498 57 T N 2.781 117.247 114.554 -0.146 0.000 2.770 57 T HA 0.671 5.022 4.350 0.001 0.000 0.283 57 T C -0.691 173.944 174.700 -0.108 0.000 0.988 57 T CA -0.402 61.645 62.100 -0.089 0.000 0.957 57 T CB 0.969 69.817 68.868 -0.033 0.000 0.930 57 T HN 0.267 nan 8.240 nan 0.000 0.443 58 I N 4.058 124.607 120.570 -0.036 0.000 2.503 58 I HA 0.324 4.494 4.170 0.001 0.000 0.282 58 I C -0.615 175.431 176.117 -0.118 0.000 1.059 58 I CA -0.928 60.308 61.300 -0.107 0.000 1.081 58 I CB 1.332 39.257 38.000 -0.126 0.000 1.210 58 I HN 0.439 nan 8.210 nan 0.000 0.450 59 N N 5.819 124.488 118.700 -0.052 0.000 2.430 59 N HA 0.496 5.237 4.740 0.001 0.000 0.292 59 N C -1.149 174.301 175.510 -0.100 0.000 1.051 59 N CA -0.372 52.726 53.050 0.080 0.000 0.917 59 N CB 1.880 40.544 38.487 0.295 0.000 1.164 59 N HN 0.352 nan 8.380 nan 0.000 0.484 60 Y N -0.631 119.753 120.300 0.140 0.000 2.621 60 Y HA 0.306 4.857 4.550 0.001 0.000 0.334 60 Y C 1.283 177.191 175.900 0.014 0.000 1.074 60 Y CA -0.815 57.249 58.100 -0.060 0.000 1.149 60 Y CB 1.059 39.544 38.460 0.042 0.000 1.302 60 Y HN 0.290 nan 8.280 nan 0.000 0.501 61 T N 2.132 116.700 114.554 0.023 0.000 2.898 61 T HA 0.198 4.549 4.350 0.001 0.000 0.301 61 T C -2.502 172.351 174.700 0.255 0.000 1.049 61 T CA -1.547 60.679 62.100 0.210 0.000 1.095 61 T CB 0.163 69.101 68.868 0.117 0.000 0.976 61 T HN 0.276 nan 8.240 nan 0.000 0.539 62 P HA 0.062 nan 4.420 nan 0.000 0.225 62 P C -0.617 176.783 177.300 0.167 0.000 1.054 62 P CA 0.247 63.455 63.100 0.181 0.000 1.244 62 P CB -0.374 31.419 31.700 0.155 0.000 1.310 63 S N 2.268 118.059 115.700 0.152 0.000 2.823 63 S HA 0.574 5.044 4.470 0.001 0.000 0.316 63 S C 0.327 174.927 174.600 0.001 0.000 1.116 63 S CA -0.856 57.399 58.200 0.091 0.000 0.911 63 S CB 0.715 63.999 63.200 0.140 0.000 1.276 63 S HN 0.070 nan 8.310 nan 0.000 0.565 64 L N 0.739 121.915 121.223 -0.078 0.000 2.699 64 L HA 0.367 4.707 4.340 0.001 0.000 0.146 64 L C 1.995 178.804 176.870 -0.102 0.000 1.639 64 L CA -0.443 54.348 54.840 -0.083 0.000 2.637 64 L CB -0.259 41.738 42.059 -0.104 0.000 2.909 64 L HN 0.754 nan 8.230 nan 0.000 0.694 65 K N 0.171 120.504 120.400 -0.111 0.000 2.004 65 K HA -0.058 4.263 4.320 0.001 0.000 0.217 65 K C 0.332 176.837 176.600 -0.158 0.000 1.026 65 K CA 1.273 57.496 56.287 -0.106 0.000 0.979 65 K CB -0.181 32.268 32.500 -0.084 0.000 0.818 65 K HN 0.350 nan 8.250 nan 0.000 0.447 66 D N 0.417 120.719 120.400 -0.164 0.000 2.738 66 D HA 0.048 4.689 4.640 0.001 0.000 0.246 66 D C 0.670 176.820 176.300 -0.250 0.000 1.270 66 D CA 0.044 53.927 54.000 -0.195 0.000 0.833 66 D CB 0.666 41.388 40.800 -0.130 0.000 1.040 66 D HN 0.058 nan 8.370 nan 0.000 0.487 67 K N 0.336 120.539 120.400 -0.329 0.000 2.034 67 K HA -0.098 4.223 4.320 0.001 0.000 0.214 67 K C -0.247 175.960 176.600 -0.654 0.000 1.051 67 K CA 1.262 57.237 56.287 -0.521 0.000 0.931 67 K CB -0.099 32.010 32.500 -0.652 0.000 0.715 67 K HN 0.132 nan 8.250 nan 0.000 0.446 68 F N -0.468 119.338 119.950 -0.240 0.000 2.492 68 F HA 0.504 5.031 4.527 0.001 0.000 0.327 68 F C -0.298 175.338 175.800 -0.274 0.000 1.079 68 F CA -1.196 56.679 58.000 -0.208 0.000 0.967 68 F CB 1.514 40.455 39.000 -0.098 0.000 1.169 68 F HN -0.265 nan 8.300 nan 0.000 0.472 69 I N 3.943 124.591 120.570 0.130 0.000 2.500 69 I HA 0.360 4.531 4.170 0.001 0.000 0.286 69 I C -1.021 175.249 176.117 0.255 0.000 1.063 69 I CA -0.227 61.176 61.300 0.172 0.000 1.062 69 I CB 1.788 39.818 38.000 0.051 0.000 1.223 69 I HN 0.434 nan 8.210 nan 0.000 0.435 70 I N 5.604 126.411 120.570 0.394 0.000 2.377 70 I HA 0.528 4.699 4.170 0.001 0.000 0.293 70 I C 0.077 176.324 176.117 0.217 0.000 0.987 70 I CA -0.085 61.370 61.300 0.259 0.000 1.185 70 I CB 1.815 39.934 38.000 0.198 0.000 1.341 70 I HN 0.652 nan 8.210 nan 0.000 0.455 71 S N 5.834 121.685 115.700 0.252 0.000 2.651 71 S HA 0.899 5.370 4.470 0.001 0.000 0.279 71 S C -0.818 173.984 174.600 0.336 0.000 1.148 71 S CA -1.093 57.242 58.200 0.224 0.000 0.837 71 S CB 2.472 65.760 63.200 0.147 0.000 1.138 71 S HN 0.752 nan 8.310 nan 0.000 0.478 72 R N -0.489 120.184 120.500 0.287 0.000 2.626 72 R HA 0.719 5.060 4.340 0.001 0.000 0.274 72 R C -2.350 174.136 176.300 0.309 0.000 1.031 72 R CA -0.644 55.668 56.100 0.354 0.000 0.898 72 R CB 1.313 31.782 30.300 0.281 0.000 1.222 72 R HN 0.539 nan 8.270 nan 0.000 0.455 73 D N 1.464 122.082 120.400 0.365 0.000 2.446 73 D HA 0.263 4.904 4.640 0.001 0.000 0.251 73 D C -0.349 176.087 176.300 0.226 0.000 1.137 73 D CA -0.626 53.531 54.000 0.263 0.000 0.890 73 D CB 1.036 42.017 40.800 0.301 0.000 1.071 73 D HN 0.567 nan 8.370 nan 0.000 0.528 74 N N 2.210 121.043 118.700 0.223 0.000 2.364 74 N HA -0.096 4.644 4.740 0.001 0.000 0.183 74 N C 1.581 177.169 175.510 0.130 0.000 1.022 74 N CA 0.976 54.172 53.050 0.243 0.000 0.883 74 N CB 0.032 38.617 38.487 0.162 0.000 0.965 74 N HN 0.533 nan 8.380 nan 0.000 0.438 75 A N 0.938 123.809 122.820 0.085 0.000 1.898 75 A HA -0.076 4.244 4.320 0.001 0.000 0.216 75 A C 2.032 179.625 177.584 0.016 0.000 1.181 75 A CA 1.255 53.319 52.037 0.045 0.000 0.620 75 A CB -0.163 18.861 19.000 0.041 0.000 0.819 75 A HN 0.184 nan 8.150 nan 0.000 0.442 76 K N -1.424 118.986 120.400 0.016 0.000 2.379 76 K HA 0.043 4.364 4.320 0.001 0.000 0.194 76 K C -0.516 176.000 176.600 -0.141 0.000 1.031 76 K CA 0.497 56.767 56.287 -0.029 0.000 1.037 76 K CB 0.267 32.782 32.500 0.024 0.000 0.824 76 K HN 0.300 nan 8.250 nan 0.000 0.516 77 D N 1.025 121.298 120.400 -0.211 0.000 2.775 77 D HA -0.109 4.531 4.640 0.001 0.000 0.235 77 D C -1.149 174.640 176.300 -0.851 0.000 1.120 77 D CA 1.138 54.762 54.000 -0.626 0.000 0.708 77 D CB -1.238 39.269 40.800 -0.488 0.000 1.084 77 D HN 0.108 nan 8.370 nan 0.000 0.434 78 T N 0.149 114.383 114.554 -0.534 0.000 2.876 78 T HA 0.628 4.978 4.350 0.001 0.000 0.289 78 T C -0.291 174.250 174.700 -0.265 0.000 1.014 78 T CA -0.731 61.099 62.100 -0.451 0.000 0.986 78 T CB 2.216 70.816 68.868 -0.446 0.000 1.021 78 T HN 0.117 nan 8.240 nan 0.000 0.458 79 L N 3.303 124.403 121.223 -0.205 0.000 2.307 79 L HA 0.668 5.008 4.340 0.001 0.000 0.284 79 L C -1.711 175.192 176.870 0.056 0.000 1.023 79 L CA -0.476 54.420 54.840 0.093 0.000 0.810 79 L CB 0.530 42.682 42.059 0.155 0.000 1.231 79 L HN 0.616 nan 8.230 nan 0.000 0.423 80 Y N 4.903 125.430 120.300 0.378 0.000 2.468 80 Y HA 0.713 5.264 4.550 0.001 0.000 0.342 80 Y C -0.736 175.274 175.900 0.184 0.000 1.021 80 Y CA -0.778 57.483 58.100 0.269 0.000 1.079 80 Y CB 2.034 40.572 38.460 0.130 0.000 1.226 80 Y HN 0.560 nan 8.280 nan 0.000 0.460 81 L N 2.790 124.023 121.223 0.016 0.000 2.476 81 L HA 0.492 4.833 4.340 0.001 0.000 0.269 81 L C -1.539 175.199 176.870 -0.220 0.000 0.965 81 L CA -0.516 54.124 54.840 -0.333 0.000 0.845 81 L CB 1.892 43.210 42.059 -1.235 0.000 1.259 81 L HN 0.658 nan 8.230 nan 0.000 0.403 82 Q N 5.619 125.360 119.800 -0.097 0.000 2.307 82 Q HA 0.650 4.991 4.340 0.001 0.000 0.262 82 Q C -1.140 174.813 176.000 -0.078 0.000 0.961 82 Q CA -0.445 55.309 55.803 -0.082 0.000 0.882 82 Q CB 2.544 31.257 28.738 -0.042 0.000 1.264 82 Q HN 0.616 nan 8.270 nan 0.000 0.446 83 I N 1.341 121.843 120.570 -0.113 0.000 2.404 83 I HA 0.360 4.531 4.170 0.001 0.000 0.293 83 I C -0.268 175.769 176.117 -0.134 0.000 0.992 83 I CA -0.497 60.735 61.300 -0.113 0.000 1.149 83 I CB 1.940 39.875 38.000 -0.107 0.000 1.315 83 I HN 0.485 nan 8.210 nan 0.000 0.446 84 S N 4.850 120.443 115.700 -0.179 0.000 2.621 84 S HA 0.415 4.885 4.470 0.001 0.000 0.302 84 S C -0.564 173.945 174.600 -0.151 0.000 1.093 84 S CA -0.916 57.196 58.200 -0.148 0.000 1.017 84 S CB 1.361 64.472 63.200 -0.148 0.000 1.077 84 S HN 0.524 nan 8.310 nan 0.000 0.517 85 K N 0.386 120.722 120.400 -0.106 0.000 4.075 85 K HA -0.126 4.194 4.320 0.001 0.000 0.278 85 K C -0.761 175.789 176.600 -0.083 0.000 0.862 85 K CA 0.160 56.395 56.287 -0.086 0.000 0.762 85 K CB -2.575 29.872 32.500 -0.089 0.000 1.660 85 K HN 0.438 nan 8.250 nan 0.000 0.437 86 V N 2.295 122.173 119.914 -0.060 0.000 2.508 86 V HA 0.200 4.321 4.120 0.001 0.000 0.281 86 V C 1.284 177.370 176.094 -0.013 0.000 1.041 86 V CA -0.214 62.063 62.300 -0.039 0.000 1.016 86 V CB 0.603 32.414 31.823 -0.020 0.000 0.984 86 V HN 0.576 nan 8.190 nan 0.000 0.478 87 R N 2.666 123.163 120.500 -0.004 0.000 2.902 87 R HA 0.522 4.863 4.340 0.001 0.000 0.258 87 R C 1.224 177.548 176.300 0.040 0.000 1.071 87 R CA -0.072 56.036 56.100 0.014 0.000 1.024 87 R CB 1.169 31.471 30.300 0.004 0.000 1.184 87 R HN 0.552 nan 8.270 nan 0.000 0.492 88 S N -0.272 115.455 115.700 0.045 0.000 2.462 88 S HA -0.178 4.292 4.470 0.001 0.000 0.243 88 S C 0.980 175.621 174.600 0.068 0.000 1.003 88 S CA 1.418 59.654 58.200 0.061 0.000 0.970 88 S CB -0.323 62.910 63.200 0.056 0.000 0.762 88 S HN 0.741 nan 8.310 nan 0.000 0.510 89 E N 1.538 121.776 120.200 0.064 0.000 2.338 89 E HA -0.026 4.324 4.350 0.001 0.000 0.197 89 E C 0.931 177.594 176.600 0.106 0.000 1.007 89 E CA 0.964 57.409 56.400 0.075 0.000 0.849 89 E CB -0.199 29.543 29.700 0.070 0.000 0.774 89 E HN 0.629 nan 8.360 nan 0.000 0.506 90 D N -0.672 119.804 120.400 0.127 0.000 2.339 90 D HA -0.003 4.637 4.640 0.001 0.000 0.217 90 D C -0.156 176.279 176.300 0.224 0.000 1.050 90 D CA 0.303 54.432 54.000 0.215 0.000 0.856 90 D CB 0.118 41.038 40.800 0.200 0.000 0.922 90 D HN -0.046 nan 8.370 nan 0.000 0.518 91 T N 1.680 116.316 114.554 0.137 0.000 2.840 91 T HA 0.478 4.829 4.350 0.001 0.000 0.276 91 T C 0.216 174.954 174.700 0.063 0.000 0.912 91 T CA -0.079 62.091 62.100 0.117 0.000 1.116 91 T CB 0.259 69.184 68.868 0.095 0.000 0.895 91 T HN 0.111 nan 8.240 nan 0.000 0.570 92 A N 3.203 126.049 122.820 0.044 0.000 2.557 92 A HA 0.786 5.107 4.320 0.001 0.000 0.292 92 A C -1.687 175.801 177.584 -0.160 0.000 1.139 92 A CA -0.897 51.059 52.037 -0.136 0.000 0.665 92 A CB 0.995 19.786 19.000 -0.347 0.000 1.285 92 A HN 0.587 nan 8.150 nan 0.000 0.433 93 L N 0.504 121.575 121.223 -0.253 0.000 2.282 93 L HA 0.674 5.014 4.340 0.001 0.000 0.288 93 L C -1.695 174.935 176.870 -0.400 0.000 1.033 93 L CA -0.161 54.529 54.840 -0.250 0.000 0.807 93 L CB 0.462 42.356 42.059 -0.274 0.000 1.209 93 L HN 0.520 nan 8.230 nan 0.000 0.423 94 Y N 5.083 125.307 120.300 -0.127 0.000 2.385 94 Y HA 0.413 4.964 4.550 0.001 0.000 0.341 94 Y C -0.777 175.184 175.900 0.102 0.000 0.965 94 Y CA -0.166 57.970 58.100 0.059 0.000 1.180 94 Y CB 0.685 39.222 38.460 0.128 0.000 1.139 94 Y HN 0.447 nan 8.280 nan 0.000 0.502 95 Y N 2.024 122.573 120.300 0.415 0.000 2.308 95 Y HA 0.349 4.899 4.550 0.001 0.000 0.329 95 Y C 0.318 176.305 175.900 0.145 0.000 1.111 95 Y CA -1.109 57.182 58.100 0.320 0.000 1.179 95 Y CB 1.082 39.804 38.460 0.435 0.000 1.201 95 Y HN 0.611 nan 8.280 nan 0.000 0.483 96 c N 4.003 122.609 118.600 0.010 0.000 2.264 96 c HA 0.932 5.503 4.570 0.001 0.000 0.324 96 c C -0.154 173.769 174.090 -0.278 0.000 1.267 96 c CA -0.417 55.574 56.329 -0.563 0.000 1.618 96 c CB -1.609 40.402 42.510 -0.831 0.000 2.278 96 c HN 0.889 nan 8.230 nan 0.000 0.499 97 A N 5.907 128.530 122.820 -0.328 0.000 2.374 97 A HA 0.832 5.152 4.320 0.001 0.000 0.317 97 A C -0.497 176.975 177.584 -0.187 0.000 1.094 97 A CA -0.770 51.074 52.037 -0.322 0.000 0.765 97 A CB 0.918 19.530 19.000 -0.646 0.000 1.268 97 A HN 1.032 nan 8.150 nan 0.000 0.438 98 R N 2.185 122.572 120.500 -0.189 0.000 2.297 98 R HA 0.630 4.970 4.340 0.001 0.000 0.308 98 R C -1.353 174.915 176.300 -0.054 0.000 1.029 98 R CA -0.338 55.669 56.100 -0.154 0.000 0.929 98 R CB 0.398 30.442 30.300 -0.426 0.000 1.046 98 R HN 0.658 nan 8.270 nan 0.000 0.461 99 L N 4.542 125.827 121.223 0.104 0.000 2.343 99 L HA 0.558 4.899 4.340 0.001 0.000 0.275 99 L C -0.707 176.385 176.870 0.369 0.000 1.056 99 L CA -0.723 54.223 54.840 0.177 0.000 0.804 99 L CB 1.097 43.279 42.059 0.205 0.000 1.203 99 L HN 0.690 nan 8.230 nan 0.000 0.440 100 Y N 1.570 121.782 120.300 -0.147 0.000 2.871 100 Y HA 0.497 5.047 4.550 0.002 0.000 0.331 100 Y C -1.385 173.631 175.900 -1.474 0.000 1.378 100 Y CA -1.190 56.511 58.100 -0.666 0.000 1.079 100 Y CB 1.667 39.882 38.460 -0.409 0.000 1.441 100 Y HN 0.447 nan 8.280 nan 0.000 0.446 101 Y N -0.993 118.185 120.300 -1.870 0.000 2.615 101 Y HA 0.805 5.356 4.550 0.001 0.000 0.341 101 Y C 0.012 175.409 175.900 -0.839 0.000 1.089 101 Y CA -0.630 56.515 58.100 -1.593 0.000 1.049 101 Y CB 1.293 38.670 38.460 -1.805 0.000 1.296 101 Y HN 0.621 nan 8.280 nan 0.000 0.470 102 G N 0.044 108.696 108.800 -0.247 0.000 2.651 102 G HA2 -0.005 3.956 3.960 0.001 0.000 0.226 102 G HA3 -0.005 3.956 3.960 0.001 0.000 0.226 102 G C 0.199 175.089 174.900 -0.017 0.000 1.542 102 G CA 0.010 45.039 45.100 -0.117 0.000 0.868 102 G HN 0.611 nan 8.290 nan 0.000 0.588 103 Y N 0.950 121.303 120.300 0.089 0.000 2.457 103 Y HA 0.285 4.835 4.550 0.001 0.000 0.292 103 Y C 2.259 178.122 175.900 -0.062 0.000 1.125 103 Y CA 0.461 58.604 58.100 0.071 0.000 1.254 103 Y CB 0.384 38.941 38.460 0.161 0.000 1.012 103 Y HN 0.458 nan 8.280 nan 0.000 0.555 104 G N -2.698 106.094 108.800 -0.013 0.000 2.902 104 G HA2 -0.169 3.792 3.960 0.001 0.000 0.215 104 G HA3 -0.169 3.792 3.960 0.001 0.000 0.215 104 G C -0.573 174.069 174.900 -0.429 0.000 0.976 104 G CA -0.730 44.117 45.100 -0.421 0.000 0.794 104 G HN 0.152 nan 8.290 nan 0.000 0.557 105 Y N 0.982 121.252 120.300 -0.050 0.000 2.556 105 Y HA 0.545 5.096 4.550 0.001 0.000 0.352 105 Y C 0.389 176.281 175.900 -0.015 0.000 1.006 105 Y CA -1.197 56.921 58.100 0.030 0.000 1.277 105 Y CB 0.110 38.607 38.460 0.061 0.000 1.136 105 Y HN 0.177 nan 8.280 nan 0.000 0.523 106 W N 4.555 125.754 121.300 -0.167 0.000 2.181 106 W HA 0.231 4.892 4.660 0.001 0.000 0.335 106 W C -0.181 176.199 176.519 -0.232 0.000 1.310 106 W CA -0.455 56.693 57.345 -0.329 0.000 1.226 106 W CB -0.063 29.124 29.460 -0.454 0.000 1.155 106 W HN 0.453 nan 8.180 nan 0.000 0.565 107 Y N -0.276 120.038 120.300 0.025 0.000 2.662 107 Y HA 0.722 5.272 4.550 0.001 0.000 0.335 107 Y C -1.068 174.745 175.900 -0.144 0.000 1.066 107 Y CA -3.517 54.588 58.100 0.007 0.000 1.116 107 Y CB 0.259 38.783 38.460 0.107 0.000 1.308 107 Y HN 0.179 nan 8.280 nan 0.000 0.502 108 F N 1.758 121.947 119.950 0.397 0.000 2.334 108 F HA 0.261 4.788 4.527 0.001 0.000 0.365 108 F C 1.002 176.927 175.800 0.209 0.000 1.124 108 F CA -0.543 57.530 58.000 0.120 0.000 1.166 108 F CB 0.491 39.378 39.000 -0.190 0.000 1.355 108 F HN 0.723 nan 8.300 nan 0.000 0.532 109 D N 2.113 122.706 120.400 0.322 0.000 2.077 109 D HA -0.092 4.549 4.640 0.001 0.000 0.197 109 D C 0.025 176.389 176.300 0.107 0.000 0.983 109 D CA 1.504 55.656 54.000 0.253 0.000 0.841 109 D CB 0.347 41.258 40.800 0.185 0.000 0.992 109 D HN 0.128 nan 8.370 nan 0.000 0.450 110 V N 0.432 120.335 119.914 -0.019 0.000 2.540 110 V HA 0.362 4.483 4.120 0.001 0.000 0.302 110 V C -0.920 175.189 176.094 0.025 0.000 1.035 110 V CA -0.855 61.452 62.300 0.010 0.000 0.873 110 V CB 1.532 33.259 31.823 -0.161 0.000 0.992 110 V HN 0.190 nan 8.190 nan 0.000 0.428 111 W N 2.279 123.549 121.300 -0.050 0.000 2.509 111 W HA 0.736 5.396 4.660 0.000 0.000 0.351 111 W C 0.852 177.373 176.519 0.004 0.000 1.107 111 W CA -0.163 57.165 57.345 -0.029 0.000 1.264 111 W CB 1.019 30.407 29.460 -0.120 0.000 1.312 111 W HN 0.747 nan 8.180 nan 0.000 0.608 112 G N 0.055 109.034 108.800 0.298 0.000 2.510 112 G HA2 0.461 4.422 3.960 0.001 0.000 0.280 112 G HA3 0.461 4.422 3.960 0.001 0.000 0.280 112 G C 0.447 175.545 174.900 0.330 0.000 1.386 112 G CA -0.078 45.163 45.100 0.236 0.000 1.047 112 G HN 0.645 nan 8.290 nan 0.000 0.527 113 A N -1.955 121.006 122.820 0.235 0.000 2.030 113 A HA 0.569 4.889 4.320 0.001 0.000 0.215 113 A C 1.388 179.093 177.584 0.202 0.000 1.164 113 A CA 1.485 53.652 52.037 0.217 0.000 0.697 113 A CB -0.683 18.384 19.000 0.113 0.000 0.827 113 A HN 2.518 nan 8.150 nan 0.000 0.457 114 G N -1.832 107.050 108.800 0.137 0.000 2.675 114 G HA2 0.204 4.164 3.960 0.001 0.000 0.686 114 G HA3 0.204 4.164 3.960 0.001 0.000 0.686 114 G C -0.509 174.391 174.900 -0.001 0.000 1.215 114 G CA -0.465 44.600 45.100 -0.059 0.000 0.777 114 G HN 0.859 nan 8.290 nan 0.000 0.638 115 T N 0.901 115.481 114.554 0.044 0.000 2.863 115 T HA 0.740 5.090 4.350 0.001 0.000 0.285 115 T C 0.182 174.919 174.700 0.061 0.000 1.009 115 T CA -0.340 61.792 62.100 0.052 0.000 0.989 115 T CB 1.946 70.865 68.868 0.086 0.000 1.004 115 T HN 0.813 nan 8.240 nan 0.000 0.455 116 T N 2.146 116.711 114.554 0.018 0.000 2.882 116 T HA 0.544 4.894 4.350 0.001 0.000 0.287 116 T C -0.151 174.583 174.700 0.058 0.000 0.992 116 T CA -0.572 61.544 62.100 0.026 0.000 1.076 116 T CB 0.967 69.814 68.868 -0.036 0.000 0.961 116 T HN 0.410 nan 8.240 nan 0.000 0.490 117 V N 3.424 123.413 119.914 0.125 0.000 2.448 117 V HA 0.463 4.584 4.120 0.001 0.000 0.295 117 V C 0.010 176.156 176.094 0.088 0.000 1.025 117 V CA -0.760 61.606 62.300 0.110 0.000 0.859 117 V CB 1.947 33.879 31.823 0.182 0.000 0.988 117 V HN 1.019 nan 8.190 nan 0.000 0.431 118 T N 4.159 118.741 114.554 0.048 0.000 2.791 118 T HA 0.429 4.779 4.350 0.001 0.000 0.288 118 T C -0.243 174.517 174.700 0.100 0.000 0.999 118 T CA -0.405 61.730 62.100 0.060 0.000 0.952 118 T CB 1.424 70.282 68.868 -0.018 0.000 0.938 118 T HN 0.324 nan 8.240 nan 0.000 0.444 119 V N 3.350 123.332 119.914 0.113 0.000 2.284 119 V HA 0.589 4.710 4.120 0.001 0.000 0.260 119 V C 0.355 176.528 176.094 0.132 0.000 1.084 119 V CA -0.291 62.073 62.300 0.106 0.000 0.894 119 V CB 0.183 32.055 31.823 0.083 0.000 1.119 119 V HN 0.913 nan 8.190 nan 0.000 0.484 120 S N 2.614 118.414 115.700 0.167 0.000 2.651 120 S HA 0.496 4.966 4.470 0.001 0.000 0.279 120 S C 0.821 175.495 174.600 0.124 0.000 1.148 120 S CA -0.259 58.048 58.200 0.179 0.000 0.837 120 S CB 2.445 65.854 63.200 0.349 0.000 1.138 120 S HN 0.484 nan 8.310 nan 0.000 0.478 121 S N 0.990 116.723 115.700 0.056 0.000 2.548 121 S HA 0.369 4.840 4.470 0.001 0.000 0.215 121 S C 0.947 175.538 174.600 -0.016 0.000 0.976 121 S CA 0.256 58.466 58.200 0.017 0.000 0.908 121 S CB -0.119 63.077 63.200 -0.007 0.000 0.781 121 S HN 0.832 nan 8.310 nan 0.000 0.519 122 A N 2.010 124.787 122.820 -0.073 0.000 2.251 122 A HA 0.455 4.775 4.320 0.001 0.000 0.277 122 A C 0.294 177.862 177.584 -0.026 0.000 1.313 122 A CA 0.127 52.047 52.037 -0.196 0.000 0.813 122 A CB 0.218 18.790 19.000 -0.714 0.000 1.210 122 A HN 0.328 nan 8.150 nan 0.000 0.509 123 K N -0.863 119.524 120.400 -0.023 0.000 2.318 123 K HA 0.440 4.760 4.320 0.001 0.000 0.249 123 K C -1.099 175.630 176.600 0.214 0.000 0.942 123 K CA -0.370 55.972 56.287 0.091 0.000 0.808 123 K CB 1.908 34.432 32.500 0.040 0.000 1.189 123 K HN 0.572 nan 8.250 nan 0.000 0.428 124 T N 2.502 117.189 114.554 0.222 0.000 2.771 124 T HA 0.064 4.414 4.350 0.001 0.000 0.277 124 T C -0.341 174.497 174.700 0.231 0.000 0.919 124 T CA 0.136 62.397 62.100 0.269 0.000 1.163 124 T CB -0.320 68.666 68.868 0.196 0.000 0.876 124 T HN 0.398 nan 8.240 nan 0.000 0.545 125 T N 7.060 121.772 114.554 0.263 0.000 2.770 125 T HA 0.412 4.762 4.350 0.001 0.000 0.283 125 T C -2.346 172.427 174.700 0.121 0.000 0.988 125 T CA -1.616 60.585 62.100 0.168 0.000 0.957 125 T CB 1.447 70.392 68.868 0.129 0.000 0.930 125 T HN 0.277 nan 8.240 nan 0.000 0.443 126 P HA 0.218 nan 4.420 nan 0.000 0.269 126 P C -2.616 174.654 177.300 -0.049 0.000 1.215 126 P CA -1.464 61.650 63.100 0.023 0.000 0.780 126 P CB -0.279 31.462 31.700 0.067 0.000 0.898 127 P HA 0.136 nan 4.420 nan 0.000 0.276 127 P C -0.618 176.623 177.300 -0.099 0.000 1.244 127 P CA -0.161 62.899 63.100 -0.067 0.000 0.801 127 P CB 0.574 32.150 31.700 -0.206 0.000 1.006 128 S N 0.243 115.863 115.700 -0.133 0.000 2.456 128 S HA 0.389 4.859 4.470 0.001 0.000 0.316 128 S C -0.199 174.037 174.600 -0.606 0.000 1.089 128 S CA -0.625 57.364 58.200 -0.350 0.000 1.101 128 S CB 0.819 63.836 63.200 -0.305 0.000 0.995 128 S HN 0.181 nan 8.310 nan 0.000 0.468 129 V N 4.682 124.237 119.914 -0.599 0.000 2.347 129 V HA 0.410 4.531 4.120 0.001 0.000 0.280 129 V C -1.385 174.432 176.094 -0.462 0.000 1.021 129 V CA -0.644 61.389 62.300 -0.445 0.000 0.847 129 V CB 0.156 31.838 31.823 -0.235 0.000 0.990 129 V HN 0.783 nan 8.190 nan 0.000 0.444 130 Y N 6.374 126.690 120.300 0.026 0.000 2.341 130 Y HA 0.543 5.094 4.550 0.001 0.000 0.338 130 Y C -2.182 173.748 175.900 0.049 0.000 0.965 130 Y CA -3.509 54.613 58.100 0.037 0.000 1.108 130 Y CB 1.632 40.116 38.460 0.040 0.000 1.180 130 Y HN 0.423 nan 8.280 nan 0.000 0.458 131 P HA 0.219 nan 4.420 nan 0.000 0.275 131 P C -0.917 176.483 177.300 0.166 0.000 1.227 131 P CA -0.113 63.088 63.100 0.168 0.000 0.781 131 P CB 1.371 33.166 31.700 0.158 0.000 0.906 132 L N 2.272 123.591 121.223 0.160 0.000 2.318 132 L HA 0.671 5.012 4.340 0.001 0.000 0.277 132 L C 0.259 177.180 176.870 0.085 0.000 1.008 132 L CA -0.623 54.288 54.840 0.118 0.000 0.846 132 L CB 1.449 43.574 42.059 0.111 0.000 1.220 132 L HN 0.369 nan 8.230 nan 0.000 0.423 133 A N 4.218 127.092 122.820 0.090 0.000 2.380 133 A HA 0.960 5.281 4.320 0.001 0.000 0.315 133 A C -2.594 175.039 177.584 0.082 0.000 1.101 133 A CA -1.556 50.531 52.037 0.084 0.000 0.771 133 A CB 1.029 20.157 19.000 0.213 0.000 1.287 133 A HN 0.429 nan 8.150 nan 0.000 0.436 134 P HA 0.299 nan 4.420 nan 0.000 0.269 134 P C 0.466 177.820 177.300 0.090 0.000 1.209 134 P CA 0.218 63.359 63.100 0.068 0.000 0.776 134 P CB 0.506 32.249 31.700 0.072 0.000 0.876 135 G N 1.636 110.473 108.800 0.062 0.000 2.305 135 G HA2 0.040 4.000 3.960 0.001 0.000 0.243 135 G HA3 0.040 4.000 3.960 0.001 0.000 0.243 135 G C 1.123 176.059 174.900 0.061 0.000 1.288 135 G CA -0.094 45.039 45.100 0.055 0.000 0.901 135 G HN 0.440 nan 8.290 nan 0.000 0.516 136 S N 2.230 117.966 115.700 0.059 0.000 2.513 136 S HA -0.348 4.122 4.470 0.001 0.000 0.311 136 S C 1.990 176.621 174.600 0.052 0.000 1.227 136 S CA 1.940 60.173 58.200 0.054 0.000 1.234 136 S CB -0.575 62.648 63.200 0.037 0.000 1.244 136 S HN 1.367 nan 8.310 nan 0.000 0.445 137 A N 1.244 124.088 122.820 0.041 0.000 2.655 137 A HA 0.572 4.893 4.320 0.001 0.000 0.297 137 A C 0.141 177.751 177.584 0.044 0.000 1.461 137 A CA 0.275 52.334 52.037 0.037 0.000 1.146 137 A CB -0.487 18.528 19.000 0.026 0.000 1.108 137 A HN 0.602 nan 8.150 nan 0.000 0.550 138 A N 2.722 125.576 122.820 0.057 0.000 2.249 138 A HA 0.617 4.938 4.320 0.001 0.000 0.314 138 A C 0.760 178.375 177.584 0.052 0.000 1.290 138 A CA 0.054 52.129 52.037 0.064 0.000 0.893 138 A CB 0.334 19.396 19.000 0.103 0.000 1.165 138 A HN 1.762 nan 8.150 nan 0.000 0.530 139 A N 3.109 125.952 122.820 0.038 0.000 3.046 139 A HA 0.484 4.804 4.320 0.001 0.000 0.259 139 A C 1.010 178.614 177.584 0.033 0.000 1.843 139 A CA 0.367 52.423 52.037 0.030 0.000 1.451 139 A CB -1.185 17.828 19.000 0.022 0.000 1.025 139 A HN 1.827 nan 8.150 nan 0.000 0.625 140 A N 1.267 124.114 122.820 0.044 0.000 2.513 140 A HA 0.475 4.796 4.320 0.001 0.000 0.274 140 A C 1.079 178.684 177.584 0.035 0.000 1.115 140 A CA 0.541 52.608 52.037 0.050 0.000 0.792 140 A CB -0.631 18.412 19.000 0.072 0.000 1.053 140 A HN 1.427 nan 8.150 nan 0.000 0.515 141 A N 2.710 125.546 122.820 0.026 0.000 2.529 141 A HA 0.544 4.865 4.320 0.001 0.000 0.269 141 A C 1.738 179.332 177.584 0.018 0.000 1.509 141 A CA 0.402 52.449 52.037 0.018 0.000 0.857 141 A CB -0.469 18.537 19.000 0.010 0.000 1.531 141 A HN 0.922 nan 8.150 nan 0.000 0.541 142 S N -0.636 115.070 115.700 0.011 0.000 2.387 142 S HA -0.085 4.386 4.470 0.001 0.000 0.230 142 S C 0.727 175.332 174.600 0.007 0.000 1.035 142 S CA 1.287 59.493 58.200 0.009 0.000 1.014 142 S CB -0.355 62.846 63.200 0.003 0.000 0.836 142 S HN 0.524 nan 8.310 nan 0.000 0.466 143 M N 0.480 120.079 119.600 -0.002 0.000 2.602 143 M HA 0.555 5.035 4.480 0.001 0.000 0.312 143 M C -0.706 175.579 176.300 -0.025 0.000 1.181 143 M CA -0.751 54.538 55.300 -0.019 0.000 0.910 143 M CB 1.700 34.279 32.600 -0.035 0.000 1.723 143 M HN -0.044 nan 8.290 nan 0.000 0.459 144 V N 1.641 121.521 119.914 -0.056 0.000 2.531 144 V HA 0.583 4.704 4.120 0.001 0.000 0.301 144 V C -0.765 175.211 176.094 -0.198 0.000 1.034 144 V CA -0.112 62.129 62.300 -0.099 0.000 0.865 144 V CB 2.066 33.851 31.823 -0.063 0.000 0.995 144 V HN 0.929 nan 8.190 nan 0.000 0.424 145 T N 8.695 123.141 114.554 -0.181 0.000 2.733 145 T HA 0.606 4.957 4.350 0.001 0.000 0.294 145 T C -0.298 174.246 174.700 -0.261 0.000 0.956 145 T CA -0.022 61.956 62.100 -0.203 0.000 0.987 145 T CB 0.457 69.262 68.868 -0.105 0.000 0.920 145 T HN 0.547 nan 8.240 nan 0.000 0.470 146 L N 2.212 123.216 121.223 -0.366 0.000 2.303 146 L HA 0.963 5.304 4.340 0.001 0.000 0.266 146 L C 0.684 177.425 176.870 -0.215 0.000 1.011 146 L CA -0.943 53.690 54.840 -0.346 0.000 0.818 146 L CB 2.063 43.801 42.059 -0.535 0.000 1.326 146 L HN 0.754 nan 8.230 nan 0.000 0.435 147 G N -0.632 108.187 108.800 0.031 0.000 2.649 147 G HA2 0.599 4.559 3.960 0.001 0.000 0.290 147 G HA3 0.599 4.559 3.960 0.001 0.000 0.290 147 G C -1.772 173.372 174.900 0.406 0.000 1.426 147 G CA -0.502 44.772 45.100 0.290 0.000 0.794 147 G HN 0.892 nan 8.290 nan 0.000 0.483 148 c N -0.688 118.146 118.600 0.391 0.000 2.686 148 c HA 0.824 5.395 4.570 0.001 0.000 0.318 148 c C -0.645 173.536 174.090 0.152 0.000 1.160 148 c CA -1.128 55.319 56.329 0.198 0.000 1.396 148 c CB 0.522 43.062 42.510 0.050 0.000 1.924 148 c HN 0.914 nan 8.230 nan 0.000 0.471 149 L N 3.634 124.943 121.223 0.144 0.000 2.312 149 L HA 0.778 5.119 4.340 0.001 0.000 0.281 149 L C -0.362 176.558 176.870 0.083 0.000 1.070 149 L CA 0.052 54.981 54.840 0.148 0.000 0.805 149 L CB 1.474 43.657 42.059 0.206 0.000 1.174 149 L HN 0.743 nan 8.230 nan 0.000 0.434 150 V N 5.670 125.643 119.914 0.097 0.000 2.376 150 V HA 0.552 4.672 4.120 0.001 0.000 0.287 150 V C -0.378 175.836 176.094 0.201 0.000 1.015 150 V CA -0.703 61.636 62.300 0.065 0.000 0.834 150 V CB 0.987 32.821 31.823 0.019 0.000 1.001 150 V HN 0.858 nan 8.190 nan 0.000 0.428 151 K N 2.474 122.971 120.400 0.161 0.000 2.508 151 K HA 0.795 5.116 4.320 0.001 0.000 0.260 151 K C 0.386 177.085 176.600 0.165 0.000 0.949 151 K CA -0.255 56.150 56.287 0.197 0.000 0.834 151 K CB 2.286 34.894 32.500 0.180 0.000 1.365 151 K HN 1.068 nan 8.250 nan 0.000 0.437 152 G N 1.079 109.942 108.800 0.104 0.000 2.137 152 G HA2 -0.275 3.685 3.960 0.001 0.000 0.237 152 G HA3 -0.275 3.685 3.960 0.001 0.000 0.237 152 G C -0.546 174.411 174.900 0.095 0.000 1.002 152 G CA 0.777 45.918 45.100 0.069 0.000 0.702 152 G HN 0.809 nan 8.290 nan 0.000 0.515 153 Y N -1.703 118.612 120.300 0.025 0.000 2.419 153 Y HA 0.854 5.404 4.550 0.001 0.000 0.328 153 Y C -0.366 175.666 175.900 0.219 0.000 1.162 153 Y CA -2.612 55.452 58.100 -0.060 0.000 1.174 153 Y CB 1.342 39.576 38.460 -0.375 0.000 1.228 153 Y HN 0.321 nan 8.280 nan 0.000 0.473 154 F N 3.900 123.932 119.950 0.137 0.000 2.635 154 F HA 0.565 5.093 4.527 0.001 0.000 0.314 154 F C -2.847 173.180 175.800 0.378 0.000 1.119 154 F CA -2.173 55.984 58.000 0.262 0.000 1.000 154 F CB 2.296 41.385 39.000 0.148 0.000 1.278 154 F HN 0.443 nan 8.300 nan 0.000 0.446 155 P HA 0.224 nan 4.420 nan 0.000 0.317 155 P C -0.918 176.312 177.300 -0.117 0.000 1.307 155 P CA -0.213 62.497 63.100 -0.650 0.000 0.749 155 P CB 0.952 32.293 31.700 -0.599 0.000 1.377 156 E N 0.002 119.952 120.200 -0.417 0.000 2.374 156 E HA 0.268 4.619 4.350 0.001 0.000 0.260 156 E C -1.826 174.694 176.600 -0.133 0.000 1.101 156 E CA -1.048 55.191 56.400 -0.269 0.000 0.907 156 E CB -0.139 29.232 29.700 -0.548 0.000 1.014 156 E HN 0.411 nan 8.360 nan 0.000 0.427 157 P HA 0.299 nan 4.420 nan 0.000 0.288 157 P C -0.874 176.397 177.300 -0.047 0.000 1.297 157 P CA -0.610 62.453 63.100 -0.062 0.000 0.864 157 P CB 1.141 32.797 31.700 -0.074 0.000 1.237 158 V N -3.400 116.438 119.914 -0.126 0.000 2.864 158 V HA 0.863 4.984 4.120 0.001 0.000 0.314 158 V C -0.203 175.814 176.094 -0.129 0.000 1.073 158 V CA -0.715 61.467 62.300 -0.197 0.000 0.956 158 V CB 1.178 32.721 31.823 -0.467 0.000 1.023 158 V HN 0.785 nan 8.190 nan 0.000 0.435 159 T N 0.331 114.815 114.554 -0.117 0.000 2.855 159 T HA 0.806 5.157 4.350 0.001 0.000 0.281 159 T C -0.697 173.936 174.700 -0.113 0.000 1.007 159 T CA -0.665 61.381 62.100 -0.089 0.000 1.009 159 T CB 1.512 70.338 68.868 -0.069 0.000 0.983 159 T HN 0.963 nan 8.240 nan 0.000 0.455 160 V N 3.683 123.539 119.914 -0.096 0.000 2.483 160 V HA 0.709 4.830 4.120 0.001 0.000 0.297 160 V C 0.317 176.338 176.094 -0.121 0.000 1.027 160 V CA -0.650 61.561 62.300 -0.149 0.000 0.855 160 V CB 1.742 33.485 31.823 -0.134 0.000 0.995 160 V HN 1.316 nan 8.190 nan 0.000 0.424 161 T N 0.274 114.714 114.554 -0.190 0.000 2.916 161 T HA 0.753 5.103 4.350 0.001 0.000 0.292 161 T C -1.355 173.209 174.700 -0.226 0.000 1.064 161 T CA -0.738 61.309 62.100 -0.089 0.000 1.011 161 T CB 1.942 70.789 68.868 -0.036 0.000 1.152 161 T HN 0.407 nan 8.240 nan 0.000 0.510 162 W N 0.658 121.943 121.300 -0.025 0.000 2.632 162 W HA 0.550 5.210 4.660 0.000 0.000 0.328 162 W C -0.020 176.492 176.519 -0.012 0.000 1.044 162 W CA -0.452 56.881 57.345 -0.019 0.000 1.225 162 W CB 0.784 30.226 29.460 -0.029 0.000 1.396 162 W HN 0.780 nan 8.180 nan 0.000 0.499 163 N N 1.876 120.694 118.700 0.197 0.000 2.705 163 N HA -0.247 4.493 4.740 0.001 0.000 0.255 163 N C 0.271 175.824 175.510 0.070 0.000 1.008 163 N CA 1.627 54.751 53.050 0.122 0.000 0.742 163 N CB -1.604 36.965 38.487 0.137 0.000 0.906 163 N HN 0.558 nan 8.380 nan 0.000 0.541 164 S N -3.111 112.609 115.700 0.034 0.000 3.445 164 S HA -0.184 4.286 4.470 0.001 0.000 0.319 164 S C 1.372 175.986 174.600 0.024 0.000 1.209 164 S CA 1.866 60.074 58.200 0.013 0.000 0.934 164 S CB -1.541 61.666 63.200 0.011 0.000 0.999 164 S HN 1.694 nan 8.310 nan 0.000 0.582 165 G N -0.335 108.493 108.800 0.047 0.000 2.176 165 G HA2 -0.319 3.642 3.960 0.001 0.000 0.232 165 G HA3 -0.319 3.642 3.960 0.001 0.000 0.232 165 G C 0.865 175.793 174.900 0.046 0.000 0.986 165 G CA 0.857 45.986 45.100 0.048 0.000 0.643 165 G HN 1.635 nan 8.290 nan 0.000 0.522 166 S N -0.783 114.947 115.700 0.049 0.000 2.481 166 S HA 0.293 4.764 4.470 0.001 0.000 0.231 166 S C 1.140 175.765 174.600 0.041 0.000 0.996 166 S CA 0.740 58.963 58.200 0.039 0.000 0.942 166 S CB 0.184 63.408 63.200 0.039 0.000 0.768 166 S HN 0.614 nan 8.310 nan 0.000 0.520 167 L N 1.570 122.832 121.223 0.065 0.000 2.353 167 L HA 0.529 4.869 4.340 0.001 0.000 0.269 167 L C 1.066 177.957 176.870 0.035 0.000 1.085 167 L CA -0.403 54.465 54.840 0.047 0.000 0.938 167 L CB 0.760 42.864 42.059 0.076 0.000 1.312 167 L HN 0.323 nan 8.230 nan 0.000 0.429 168 A N 2.942 125.763 122.820 0.003 0.000 1.887 168 A HA 0.364 4.684 4.320 0.001 0.000 0.210 168 A C 1.202 178.755 177.584 -0.052 0.000 1.221 168 A CA 0.713 52.745 52.037 -0.009 0.000 0.635 168 A CB -0.070 18.924 19.000 -0.009 0.000 0.881 168 A HN 0.582 nan 8.150 nan 0.000 0.456 169 A N -1.320 121.460 122.820 -0.067 0.000 2.425 169 A HA 0.473 4.793 4.320 0.001 0.000 0.249 169 A C 1.356 178.847 177.584 -0.155 0.000 1.084 169 A CA 0.461 52.438 52.037 -0.099 0.000 0.781 169 A CB -0.465 18.490 19.000 -0.075 0.000 1.019 169 A HN 2.117 nan 8.150 nan 0.000 0.490 170 G N 0.356 109.029 108.800 -0.212 0.000 2.157 170 G HA2 -0.101 3.859 3.960 0.001 0.000 0.239 170 G HA3 -0.101 3.859 3.960 0.001 0.000 0.239 170 G C -0.012 174.644 174.900 -0.408 0.000 0.982 170 G CA 0.046 44.976 45.100 -0.284 0.000 0.650 170 G HN 1.433 nan 8.290 nan 0.000 0.527 171 V N 0.787 120.461 119.914 -0.400 0.000 2.435 171 V HA 0.667 4.788 4.120 0.001 0.000 0.290 171 V C 0.029 175.856 176.094 -0.446 0.000 1.030 171 V CA -0.716 61.377 62.300 -0.345 0.000 0.881 171 V CB 1.471 33.223 31.823 -0.119 0.000 0.983 171 V HN 0.397 nan 8.190 nan 0.000 0.445 172 H N 1.316 120.322 119.070 -0.107 0.000 2.609 172 H HA 0.587 5.144 4.556 0.001 0.000 0.344 172 H C -0.436 174.734 175.328 -0.262 0.000 1.040 172 H CA -0.478 55.415 56.048 -0.257 0.000 1.216 172 H CB 1.811 31.329 29.762 -0.406 0.000 1.529 172 H HN 0.624 nan 8.280 nan 0.000 0.519 173 T N 4.054 118.513 114.554 -0.160 0.000 2.779 173 T HA 0.304 4.654 4.350 0.001 0.000 0.280 173 T C -0.510 174.070 174.700 -0.201 0.000 0.987 173 T CA -0.666 61.395 62.100 -0.065 0.000 0.966 173 T CB 0.328 69.217 68.868 0.036 0.000 0.933 173 T HN 0.233 nan 8.240 nan 0.000 0.442 174 F N 3.365 123.380 119.950 0.109 0.000 2.394 174 F HA 0.415 4.942 4.527 0.001 0.000 0.340 174 F C -1.800 174.051 175.800 0.085 0.000 1.105 174 F CA -2.566 55.485 58.000 0.085 0.000 1.124 174 F CB 0.340 39.387 39.000 0.078 0.000 1.145 174 F HN 0.319 nan 8.300 nan 0.000 0.505 175 P HA 0.061 nan 4.420 nan 0.000 0.262 175 P C -0.695 176.724 177.300 0.198 0.000 1.182 175 P CA -0.099 63.100 63.100 0.166 0.000 0.761 175 P CB 0.360 32.141 31.700 0.135 0.000 0.795 176 A N 3.332 126.269 122.820 0.195 0.000 2.483 176 A HA 0.403 4.724 4.320 0.001 0.000 0.238 176 A C 0.241 177.979 177.584 0.258 0.000 1.070 176 A CA -0.147 52.042 52.037 0.255 0.000 0.770 176 A CB -0.133 19.037 19.000 0.284 0.000 1.008 176 A HN 0.473 nan 8.150 nan 0.000 0.497 177 V N 0.798 120.844 119.914 0.219 0.000 2.628 177 V HA 0.732 4.853 4.120 0.001 0.000 0.306 177 V C -0.428 175.689 176.094 0.039 0.000 1.045 177 V CA -1.058 61.321 62.300 0.131 0.000 0.905 177 V CB 1.254 33.122 31.823 0.075 0.000 0.997 177 V HN 0.869 nan 8.190 nan 0.000 0.436 178 L N 3.457 124.641 121.223 -0.064 0.000 2.307 178 L HA 0.695 5.035 4.340 0.001 0.000 0.282 178 L C -0.265 176.504 176.870 -0.168 0.000 1.051 178 L CA 0.316 54.988 54.840 -0.279 0.000 0.804 178 L CB 1.185 43.040 42.059 -0.340 0.000 1.197 178 L HN 1.043 nan 8.230 nan 0.000 0.431 179 Q N 4.556 124.243 119.800 -0.188 0.000 2.313 179 Q HA 0.531 4.871 4.340 0.001 0.000 0.255 179 Q C -0.407 175.512 176.000 -0.134 0.000 0.944 179 Q CA -0.045 55.684 55.803 -0.123 0.000 0.881 179 Q CB 1.612 30.304 28.738 -0.076 0.000 1.375 179 Q HN 1.108 nan 8.270 nan 0.000 0.422 180 A N 2.942 125.687 122.820 -0.124 0.000 2.739 180 A HA -0.060 4.261 4.320 0.001 0.000 0.296 180 A C 0.840 178.314 177.584 -0.184 0.000 1.488 180 A CA 1.376 53.337 52.037 -0.127 0.000 0.746 180 A CB -2.251 16.693 19.000 -0.093 0.000 1.047 180 A HN 2.283 nan 8.150 nan 0.000 0.477 181 A N -2.816 119.858 122.820 -0.244 0.000 2.832 181 A HA -0.096 4.225 4.320 0.001 0.000 0.280 181 A C 0.215 177.560 177.584 -0.398 0.000 1.464 181 A CA 1.817 53.613 52.037 -0.402 0.000 0.804 181 A CB -2.040 16.676 19.000 -0.474 0.000 1.020 181 A HN 1.871 nan 8.150 nan 0.000 0.563 182 L N -2.085 118.990 121.223 -0.248 0.000 2.445 182 L HA 0.656 4.997 4.340 0.001 0.000 0.262 182 L C -0.311 176.401 176.870 -0.264 0.000 0.974 182 L CA -1.009 53.749 54.840 -0.136 0.000 0.822 182 L CB 1.824 43.831 42.059 -0.088 0.000 1.339 182 L HN 0.284 nan 8.230 nan 0.000 0.409 183 Y N 0.221 120.331 120.300 -0.318 0.000 2.352 183 Y HA 0.577 5.127 4.550 0.001 0.000 0.326 183 Y C 0.190 175.821 175.900 -0.447 0.000 1.166 183 Y CA -0.246 57.551 58.100 -0.505 0.000 1.182 183 Y CB 2.238 40.125 38.460 -0.956 0.000 1.216 183 Y HN 0.368 nan 8.280 nan 0.000 0.474 184 T N 4.809 119.389 114.554 0.042 0.000 2.991 184 T HA 0.617 4.967 4.350 0.001 0.000 0.303 184 T C -1.457 173.379 174.700 0.227 0.000 1.015 184 T CA -0.691 61.500 62.100 0.151 0.000 1.007 184 T CB 0.832 69.755 68.868 0.092 0.000 1.034 184 T HN 0.482 nan 8.240 nan 0.000 0.446 185 L N 0.372 121.766 121.223 0.284 0.000 2.479 185 L HA 1.043 5.384 4.340 0.001 0.000 0.255 185 L C -0.503 176.495 176.870 0.214 0.000 1.026 185 L CA -0.908 54.081 54.840 0.249 0.000 0.842 185 L CB 1.821 44.046 42.059 0.277 0.000 1.444 185 L HN 0.633 nan 8.230 nan 0.000 0.409 186 S N -0.569 115.274 115.700 0.238 0.000 2.595 186 S HA 0.886 5.357 4.470 0.001 0.000 0.281 186 S C -0.809 174.023 174.600 0.387 0.000 1.117 186 S CA -0.420 57.926 58.200 0.243 0.000 0.873 186 S CB 1.506 64.808 63.200 0.171 0.000 1.108 186 S HN 1.110 nan 8.310 nan 0.000 0.477 187 S N 0.834 116.757 115.700 0.373 0.000 2.521 187 S HA 0.749 5.220 4.470 0.001 0.000 0.295 187 S C -0.483 174.414 174.600 0.495 0.000 1.098 187 S CA -0.391 58.083 58.200 0.456 0.000 0.999 187 S CB 1.256 64.715 63.200 0.432 0.000 1.034 187 S HN 1.319 nan 8.310 nan 0.000 0.483 188 S N 3.125 119.057 115.700 0.386 0.000 2.593 188 S HA 0.854 5.325 4.470 0.001 0.000 0.297 188 S C -0.817 173.671 174.600 -0.187 0.000 1.112 188 S CA -0.606 57.689 58.200 0.158 0.000 1.043 188 S CB 1.565 64.919 63.200 0.256 0.000 1.054 188 S HN 1.001 nan 8.310 nan 0.000 0.516 189 V N 1.918 121.541 119.914 -0.484 0.000 2.851 189 V HA 0.663 4.784 4.120 0.001 0.000 0.307 189 V C -1.189 174.611 176.094 -0.491 0.000 1.129 189 V CA -0.229 61.633 62.300 -0.729 0.000 0.932 189 V CB 2.375 33.271 31.823 -1.546 0.000 1.024 189 V HN 1.136 nan 8.190 nan 0.000 0.426 190 T N 6.071 120.406 114.554 -0.366 0.000 2.809 190 T HA 0.627 4.978 4.350 0.001 0.000 0.296 190 T C -0.494 174.072 174.700 -0.222 0.000 1.015 190 T CA -0.360 61.588 62.100 -0.253 0.000 0.954 190 T CB 1.146 69.918 68.868 -0.160 0.000 0.950 190 T HN 0.976 nan 8.240 nan 0.000 0.450 191 V N 1.554 121.342 119.914 -0.210 0.000 2.815 191 V HA 0.757 4.877 4.120 0.001 0.000 0.314 191 V C -2.944 173.109 176.094 -0.067 0.000 1.064 191 V CA -3.546 58.673 62.300 -0.135 0.000 0.952 191 V CB 1.352 33.096 31.823 -0.133 0.000 1.020 191 V HN 0.409 nan 8.190 nan 0.000 0.439 192 P HA 0.064 nan 4.420 nan 0.000 0.264 192 P C 0.905 178.234 177.300 0.050 0.000 1.183 192 P CA 0.540 63.645 63.100 0.008 0.000 0.763 192 P CB 0.725 32.434 31.700 0.015 0.000 0.807 193 S N 1.988 117.721 115.700 0.055 0.000 2.423 193 S HA -0.120 4.350 4.470 0.001 0.000 0.231 193 S C 1.791 176.460 174.600 0.114 0.000 1.014 193 S CA 1.687 59.946 58.200 0.099 0.000 0.965 193 S CB -0.600 62.643 63.200 0.073 0.000 0.785 193 S HN 0.622 nan 8.310 nan 0.000 0.495 194 S N -0.257 115.487 115.700 0.074 0.000 2.453 194 S HA 0.069 4.539 4.470 0.001 0.000 0.231 194 S C 1.644 176.289 174.600 0.074 0.000 1.005 194 S CA 1.005 59.241 58.200 0.060 0.000 0.949 194 S CB -0.376 62.846 63.200 0.037 0.000 0.774 194 S HN 0.346 nan 8.310 nan 0.000 0.510 195 S N -0.049 115.713 115.700 0.102 0.000 2.671 195 S HA 0.327 4.797 4.470 0.001 0.000 0.220 195 S C -0.655 174.083 174.600 0.230 0.000 0.951 195 S CA -0.728 57.544 58.200 0.120 0.000 0.932 195 S CB -0.389 62.864 63.200 0.088 0.000 0.777 195 S HN 0.708 nan 8.310 nan 0.000 0.508 196 W N 0.537 121.836 121.300 -0.002 0.000 3.645 196 W HA 0.375 5.036 4.660 0.000 0.000 0.285 196 W C -2.892 173.631 176.519 0.005 0.000 1.266 196 W CA -1.254 56.093 57.345 0.003 0.000 1.212 196 W CB 0.745 30.204 29.460 -0.002 0.000 1.306 196 W HN -0.130 nan 8.180 nan 0.000 0.552 197 P HA -0.023 nan 4.420 nan 0.000 0.249 197 P C 1.286 178.295 177.300 -0.485 0.000 1.241 197 P CA 1.220 63.547 63.100 -1.289 0.000 0.781 197 P CB 0.071 30.981 31.700 -1.317 0.000 1.088 198 S N -1.594 113.971 115.700 -0.225 0.000 2.419 198 S HA -0.136 4.335 4.470 0.001 0.000 0.235 198 S C 0.773 175.343 174.600 -0.051 0.000 1.019 198 S CA 0.881 59.019 58.200 -0.103 0.000 0.982 198 S CB -0.529 62.645 63.200 -0.042 0.000 0.789 198 S HN 0.270 nan 8.310 nan 0.000 0.490 199 E N 0.100 120.296 120.200 -0.005 0.000 2.339 199 E HA 0.423 4.773 4.350 0.001 0.000 0.262 199 E C -1.088 175.583 176.600 0.118 0.000 0.934 199 E CA -0.788 55.648 56.400 0.059 0.000 0.802 199 E CB 1.598 31.354 29.700 0.094 0.000 1.275 199 E HN -0.006 nan 8.360 nan 0.000 0.427 200 T N 1.031 115.659 114.554 0.123 0.000 2.851 200 T HA 0.250 4.601 4.350 0.001 0.000 0.298 200 T C -0.457 174.386 174.700 0.238 0.000 0.977 200 T CA -0.283 61.913 62.100 0.161 0.000 1.126 200 T CB 0.414 69.347 68.868 0.108 0.000 0.916 200 T HN 0.059 nan 8.240 nan 0.000 0.529 201 V N 4.630 124.738 119.914 0.323 0.000 2.409 201 V HA 0.428 4.549 4.120 0.001 0.000 0.290 201 V C -0.061 176.230 176.094 0.328 0.000 1.017 201 V CA -0.776 61.721 62.300 0.328 0.000 0.841 201 V CB 1.738 33.732 31.823 0.285 0.000 1.003 201 V HN 1.025 nan 8.190 nan 0.000 0.426 202 T N 3.050 117.770 114.554 0.277 0.000 2.812 202 T HA 0.388 4.739 4.350 0.001 0.000 0.282 202 T C -0.168 174.513 174.700 -0.032 0.000 0.990 202 T CA -0.499 61.678 62.100 0.128 0.000 0.960 202 T CB 1.292 70.198 68.868 0.064 0.000 0.948 202 T HN 0.888 nan 8.240 nan 0.000 0.438 203 c N 2.857 121.239 118.600 -0.363 0.000 2.330 203 c HA 0.650 5.220 4.570 0.001 0.000 0.344 203 c C -0.020 173.770 174.090 -0.500 0.000 1.273 203 c CA -1.036 54.742 56.329 -0.919 0.000 1.879 203 c CB -1.166 40.375 42.510 -1.617 0.000 2.376 203 c HN 0.903 nan 8.230 nan 0.000 0.534 204 N N 2.670 121.099 118.700 -0.451 0.000 2.546 204 N HA 0.496 5.236 4.740 0.001 0.000 0.238 204 N C -0.886 174.476 175.510 -0.246 0.000 0.984 204 N CA -0.437 52.458 53.050 -0.260 0.000 0.935 204 N CB 1.571 39.957 38.487 -0.169 0.000 1.122 204 N HN 0.643 nan 8.380 nan 0.000 0.510 205 V N 1.470 121.254 119.914 -0.216 0.000 2.439 205 V HA 0.733 4.853 4.120 0.001 0.000 0.282 205 V C 0.069 176.080 176.094 -0.140 0.000 1.039 205 V CA -0.669 61.515 62.300 -0.192 0.000 0.913 205 V CB 1.129 32.830 31.823 -0.204 0.000 0.983 205 V HN 0.696 nan 8.190 nan 0.000 0.460 206 A N 3.474 126.218 122.820 -0.126 0.000 2.343 206 A HA 0.617 4.937 4.320 0.001 0.000 0.308 206 A C -0.641 176.905 177.584 -0.063 0.000 1.092 206 A CA -0.497 51.489 52.037 -0.085 0.000 0.751 206 A CB 0.812 19.764 19.000 -0.079 0.000 1.203 206 A HN 0.964 nan 8.150 nan 0.000 0.452 207 H N 5.908 124.889 119.070 -0.149 0.000 2.645 207 H HA 0.271 4.827 4.556 0.001 0.000 0.257 207 H C -2.072 173.206 175.328 -0.082 0.000 1.269 207 H CA -1.883 54.075 56.048 -0.150 0.000 1.409 207 H CB 1.523 31.188 29.762 -0.161 0.000 1.434 207 H HN 0.466 nan 8.280 nan 0.000 0.505 208 P HA -0.141 nan 4.420 nan 0.000 0.219 208 P C 1.329 178.457 177.300 -0.286 0.000 1.146 208 P CA 1.185 64.151 63.100 -0.223 0.000 0.808 208 P CB 0.219 31.824 31.700 -0.159 0.000 0.779 209 A N 0.771 123.277 122.820 -0.524 0.000 2.019 209 A HA -0.113 4.208 4.320 0.001 0.000 0.219 209 A C 2.141 179.597 177.584 -0.214 0.000 1.164 209 A CA 2.053 53.864 52.037 -0.377 0.000 0.644 209 A CB -1.131 17.625 19.000 -0.406 0.000 0.805 209 A HN 0.412 nan 8.150 nan 0.000 0.449 210 S N -2.317 113.251 115.700 -0.219 0.000 2.554 210 S HA 0.306 4.776 4.470 0.001 0.000 0.226 210 S C 0.479 175.086 174.600 0.011 0.000 0.980 210 S CA 0.621 58.841 58.200 0.035 0.000 0.939 210 S CB -0.222 63.127 63.200 0.248 0.000 0.832 210 S HN 0.648 nan 8.310 nan 0.000 0.486 211 S N 1.211 116.880 115.700 -0.053 0.000 3.614 211 S HA -0.126 4.345 4.470 0.001 0.000 0.360 211 S C -0.058 174.536 174.600 -0.010 0.000 1.023 211 S CA 1.021 59.199 58.200 -0.036 0.000 1.114 211 S CB -2.146 61.041 63.200 -0.022 0.000 0.907 211 S HN 0.810 nan 8.310 nan 0.000 0.470 212 T N 1.794 116.351 114.554 0.006 0.000 2.824 212 T HA 0.491 4.842 4.350 0.001 0.000 0.282 212 T C -0.141 174.556 174.700 -0.005 0.000 0.993 212 T CA -0.742 61.369 62.100 0.019 0.000 0.967 212 T CB 1.692 70.597 68.868 0.062 0.000 0.960 212 T HN 0.166 nan 8.240 nan 0.000 0.441 213 K N 1.815 122.201 120.400 -0.022 0.000 2.207 213 K HA 0.743 5.063 4.320 0.001 0.000 0.255 213 K C -1.205 175.365 176.600 -0.051 0.000 0.941 213 K CA -0.887 55.373 56.287 -0.044 0.000 0.825 213 K CB 2.183 34.657 32.500 -0.044 0.000 1.119 213 K HN 0.286 nan 8.250 nan 0.000 0.430 214 V N 2.854 122.722 119.914 -0.076 0.000 2.482 214 V HA 0.151 4.272 4.120 0.001 0.000 0.295 214 V C -1.069 174.964 176.094 -0.102 0.000 1.026 214 V CA -0.902 61.348 62.300 -0.083 0.000 0.856 214 V CB 1.700 33.462 31.823 -0.101 0.000 1.001 214 V HN 0.745 nan 8.190 nan 0.000 0.424 215 D N 4.110 124.463 120.400 -0.079 0.000 2.493 215 D HA 0.226 4.867 4.640 0.001 0.000 0.235 215 D C -0.062 176.199 176.300 -0.065 0.000 1.117 215 D CA -0.520 53.429 54.000 -0.085 0.000 0.930 215 D CB 1.721 42.487 40.800 -0.057 0.000 1.010 215 D HN 0.267 nan 8.370 nan 0.000 0.514 216 K N 1.739 122.086 120.400 -0.088 0.000 2.276 216 K HA 0.130 4.450 4.320 0.001 0.000 0.283 216 K C -0.231 176.363 176.600 -0.010 0.000 1.044 216 K CA -0.460 55.802 56.287 -0.042 0.000 0.944 216 K CB 0.919 33.389 32.500 -0.049 0.000 1.012 216 K HN 0.037 nan 8.250 nan 0.000 0.472 217 K N 5.809 126.237 120.400 0.047 0.000 2.213 217 K HA 0.259 4.579 4.320 0.001 0.000 0.270 217 K C -0.504 176.191 176.600 0.160 0.000 1.002 217 K CA -0.671 55.678 56.287 0.104 0.000 0.868 217 K CB 0.618 33.174 32.500 0.094 0.000 1.093 217 K HN 0.519 nan 8.250 nan 0.000 0.454 218 I N 6.387 127.102 120.570 0.241 0.000 2.406 218 I HA 0.042 4.212 4.170 0.001 0.000 0.293 218 I C 0.271 176.615 176.117 0.378 0.000 1.101 218 I CA -0.421 61.056 61.300 0.296 0.000 1.334 218 I CB 0.022 38.209 38.000 0.312 0.000 1.421 218 I HN 0.310 nan 8.210 nan 0.000 0.513 219 V N 6.456 126.538 119.914 0.279 0.000 2.427 219 V HA 0.543 4.664 4.120 0.001 0.000 0.286 219 V C -2.099 174.150 176.094 0.258 0.000 1.034 219 V CA -1.918 60.516 62.300 0.223 0.000 0.893 219 V CB 0.956 32.852 31.823 0.122 0.000 0.982 219 V HN 0.540 nan 8.190 nan 0.000 0.452 220 P HA 0.220 nan 4.420 nan 0.000 0.268 220 P C -0.437 176.926 177.300 0.105 0.000 1.205 220 P CA -0.167 63.028 63.100 0.158 0.000 0.771 220 P CB 0.535 32.156 31.700 -0.132 0.000 0.858 221 R N 1.525 122.098 120.500 0.121 0.000 2.442 221 R HA 0.445 4.785 4.340 0.001 0.000 0.291 221 R C 0.809 177.137 176.300 0.046 0.000 1.069 221 R CA -0.436 55.712 56.100 0.080 0.000 1.022 221 R CB 0.407 30.756 30.300 0.081 0.000 0.976 221 R HN 0.548 nan 8.270 nan 0.000 0.443 222 A N 0.000 122.840 122.820 0.034 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.048 52.037 0.018 0.000 0.836 222 A CB 0.000 19.009 19.000 0.015 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486