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 1zbo_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEIPLFPLSN ALFPAGVLRL RVFEIRYLDX VRRCIADGSE FGVVVLEQGT DATA SEQUENCE EVRRPDGREV LARAGTXARI DHWEAPXPAL LELACTGTGR FRLHACTQGK DATA SEQUENCE YGLWTGQAEP VPDDAPLEVP PELARSASAL GRLIARLQRE GVPPHIXPXA DATA SEQUENCE APFRLDDCGW VADRWAEXLS LPPADKARLL LLPPLDRLRE IDAVLAADGH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 E N 1.591 121.795 120.200 0.006 0.000 2.463 3 E HA 0.213 4.563 4.350 0.000 0.000 0.248 3 E C -0.087 176.510 176.600 -0.005 0.000 1.106 3 E CA 0.657 57.062 56.400 0.009 0.000 0.946 3 E CB -0.030 29.680 29.700 0.017 0.000 0.971 3 E HN 0.640 nan 8.360 nan 0.000 0.478 4 I N 1.290 121.847 120.570 -0.021 0.000 2.828 4 I HA 0.485 4.655 4.170 0.000 0.000 0.302 4 I C -2.659 173.468 176.117 0.017 0.000 1.101 4 I CA -3.273 58.012 61.300 -0.025 0.000 1.031 4 I CB 1.468 39.408 38.000 -0.100 0.000 1.231 4 I HN 0.121 nan 8.210 nan 0.000 0.427 5 P HA 0.239 nan 4.420 nan 0.000 0.269 5 P C -1.150 176.266 177.300 0.193 0.000 1.209 5 P CA 0.055 63.230 63.100 0.125 0.000 0.776 5 P CB 0.935 32.713 31.700 0.130 0.000 0.876 6 L N 2.865 124.241 121.223 0.255 0.000 2.362 6 L HA 0.442 4.782 4.340 0.000 0.000 0.275 6 L C -0.331 176.804 176.870 0.442 0.000 0.998 6 L CA -0.800 54.238 54.840 0.331 0.000 0.820 6 L CB 1.568 43.805 42.059 0.297 0.000 1.270 6 L HN 0.278 nan 8.230 nan 0.000 0.415 7 F N 5.221 125.346 119.950 0.291 0.000 2.363 7 F HA 0.508 5.035 4.527 0.000 0.000 0.366 7 F C -2.351 173.488 175.800 0.064 0.000 1.083 7 F CA -2.981 55.074 58.000 0.091 0.000 1.176 7 F CB 0.915 39.888 39.000 -0.046 0.000 1.432 7 F HN 0.179 nan 8.300 nan 0.000 0.482 8 P HA 0.321 nan 4.420 nan 0.000 0.271 8 P C -0.782 176.665 177.300 0.245 0.000 1.218 8 P CA 0.143 63.375 63.100 0.220 0.000 0.780 8 P CB 1.062 32.819 31.700 0.095 0.000 0.901 9 L N 0.768 122.059 121.223 0.113 0.000 2.359 9 L HA 0.324 4.664 4.340 0.000 0.000 0.256 9 L C 1.397 178.294 176.870 0.046 0.000 1.026 9 L CA -0.574 54.308 54.840 0.070 0.000 0.828 9 L CB 1.924 43.968 42.059 -0.025 0.000 1.406 9 L HN 0.278 nan 8.230 nan 0.000 0.413 10 S N -0.538 115.192 115.700 0.049 0.000 2.474 10 S HA -0.024 4.446 4.470 0.000 0.000 0.235 10 S C 0.497 175.113 174.600 0.027 0.000 0.997 10 S CA 0.591 58.816 58.200 0.042 0.000 0.949 10 S CB -0.290 62.941 63.200 0.052 0.000 0.766 10 S HN 0.639 nan 8.310 nan 0.000 0.517 11 N N 0.618 119.329 118.700 0.019 0.000 2.265 11 N HA 0.634 5.374 4.740 0.000 0.000 0.300 11 N C -1.123 174.392 175.510 0.008 0.000 1.148 11 N CA -0.235 52.830 53.050 0.026 0.000 0.772 11 N CB 1.918 40.425 38.487 0.033 0.000 1.434 11 N HN 0.236 nan 8.380 nan 0.000 0.481 12 A N 1.482 124.315 122.820 0.023 0.000 2.316 12 A HA 0.544 4.865 4.320 0.000 0.000 0.284 12 A C -0.652 176.905 177.584 -0.045 0.000 1.115 12 A CA -0.439 51.548 52.037 -0.084 0.000 0.812 12 A CB 0.268 19.139 19.000 -0.215 0.000 1.064 12 A HN 0.632 nan 8.150 nan 0.000 0.489 13 L N 1.834 122.947 121.223 -0.183 0.000 2.295 13 L HA 0.777 5.117 4.340 0.000 0.000 0.285 13 L C -1.355 175.373 176.870 -0.237 0.000 1.035 13 L CA -0.126 54.663 54.840 -0.086 0.000 0.806 13 L CB 0.472 42.474 42.059 -0.095 0.000 1.214 13 L HN 0.532 nan 8.230 nan 0.000 0.426 14 F N 4.227 124.119 119.950 -0.097 0.000 2.538 14 F HA 0.637 5.164 4.527 0.000 0.000 0.325 14 F C -1.985 173.765 175.800 -0.083 0.000 1.066 14 F CA -2.441 55.500 58.000 -0.098 0.000 0.946 14 F CB 0.845 39.775 39.000 -0.116 0.000 1.199 14 F HN 0.405 nan 8.300 nan 0.000 0.473 15 P HA 0.099 nan 4.420 nan 0.000 0.261 15 P C 0.096 177.441 177.300 0.075 0.000 1.173 15 P CA 1.468 64.614 63.100 0.076 0.000 0.760 15 P CB 0.526 32.275 31.700 0.082 0.000 0.783 16 A N 2.439 125.303 122.820 0.072 0.000 3.413 16 A HA -0.148 4.172 4.320 0.000 0.000 0.268 16 A C 1.100 178.711 177.584 0.046 0.000 1.128 16 A CA 1.064 53.156 52.037 0.091 0.000 1.062 16 A CB -2.433 16.683 19.000 0.195 0.000 1.121 16 A HN 0.747 nan 8.150 nan 0.000 0.895 17 G N -0.872 107.939 108.800 0.019 0.000 2.483 17 G HA2 0.528 4.488 3.960 0.000 0.000 0.248 17 G HA3 0.528 4.488 3.960 0.000 0.000 0.248 17 G C 0.048 174.948 174.900 0.001 0.000 1.248 17 G CA 0.342 45.438 45.100 -0.006 0.000 0.838 17 G HN 1.014 nan 8.290 nan 0.000 0.566 18 V N 2.046 121.955 119.914 -0.008 0.000 2.607 18 V HA 0.508 4.628 4.120 0.000 0.000 0.289 18 V C -0.035 176.051 176.094 -0.012 0.000 1.053 18 V CA -0.408 61.893 62.300 0.000 0.000 0.996 18 V CB 1.375 33.205 31.823 0.012 0.000 0.995 18 V HN 0.598 nan 8.190 nan 0.000 0.476 19 L N 5.597 126.809 121.223 -0.018 0.000 2.676 19 L HA 0.466 4.806 4.340 0.000 0.000 0.262 19 L C -0.478 176.372 176.870 -0.033 0.000 0.965 19 L CA -0.174 54.648 54.840 -0.031 0.000 0.920 19 L CB 1.556 43.585 42.059 -0.050 0.000 1.260 19 L HN 0.577 nan 8.230 nan 0.000 0.422 20 R N 5.714 126.199 120.500 -0.025 0.000 2.204 20 R HA 0.576 4.916 4.340 0.000 0.000 0.341 20 R C -0.849 175.440 176.300 -0.019 0.000 1.035 20 R CA -0.819 55.271 56.100 -0.016 0.000 0.887 20 R CB 0.874 31.174 30.300 -0.000 0.000 1.114 20 R HN 0.369 nan 8.270 nan 0.000 0.473 21 L N 2.265 123.475 121.223 -0.023 0.000 2.416 21 L HA 0.479 4.819 4.340 0.000 0.000 0.262 21 L C 0.454 177.350 176.870 0.043 0.000 1.093 21 L CA -0.375 54.441 54.840 -0.039 0.000 0.801 21 L CB 1.089 43.072 42.059 -0.125 0.000 1.191 21 L HN 0.590 nan 8.230 nan 0.000 0.459 22 R N 1.369 121.928 120.500 0.100 0.000 2.680 22 R HA 0.425 4.765 4.340 0.000 0.000 0.278 22 R C -1.216 175.293 176.300 0.348 0.000 1.582 22 R CA -0.338 55.883 56.100 0.201 0.000 1.177 22 R CB 1.186 31.601 30.300 0.191 0.000 1.232 22 R HN 0.463 nan 8.270 nan 0.000 0.528 23 V N 2.653 122.716 119.914 0.247 0.000 2.546 23 V HA 0.547 4.667 4.120 0.000 0.000 0.284 23 V C -0.124 176.102 176.094 0.220 0.000 1.050 23 V CA 0.040 62.433 62.300 0.155 0.000 0.981 23 V CB 0.733 32.625 31.823 0.116 0.000 0.990 23 V HN 0.745 nan 8.190 nan 0.000 0.474 24 F N 0.605 120.627 119.950 0.119 0.000 2.938 24 F HA 0.549 5.077 4.527 0.000 0.000 0.370 24 F C 0.592 176.412 175.800 0.033 0.000 0.981 24 F CA -0.678 57.360 58.000 0.063 0.000 1.108 24 F CB -0.400 38.638 39.000 0.062 0.000 1.086 24 F HN 0.448 nan 8.300 nan 0.000 0.569 25 E N 1.920 121.869 120.200 -0.418 0.000 2.354 25 E HA 0.243 4.593 4.350 0.000 0.000 0.269 25 E C 1.105 177.545 176.600 -0.267 0.000 1.036 25 E CA -0.180 56.050 56.400 -0.283 0.000 0.876 25 E CB 1.372 30.846 29.700 -0.377 0.000 1.009 25 E HN 0.273 nan 8.360 nan 0.000 0.416 26 I N 3.448 123.861 120.570 -0.261 0.000 2.208 26 I HA -0.344 3.826 4.170 0.000 0.000 0.245 26 I C 2.559 178.369 176.117 -0.511 0.000 1.097 26 I CA 1.379 62.460 61.300 -0.365 0.000 1.363 26 I CB -0.356 37.401 38.000 -0.405 0.000 1.051 26 I HN 0.569 nan 8.210 nan 0.000 0.413 27 R N 0.684 120.853 120.500 -0.551 0.000 2.083 27 R HA -0.225 4.115 4.340 0.000 0.000 0.237 27 R C 2.059 177.988 176.300 -0.617 0.000 1.137 27 R CA 1.907 57.644 56.100 -0.604 0.000 0.951 27 R CB -1.022 28.867 30.300 -0.685 0.000 0.851 27 R HN 0.267 nan 8.270 nan 0.000 0.434 28 Y N 0.938 120.981 120.300 -0.428 0.000 2.475 28 Y HA 0.139 4.689 4.550 0.000 0.000 0.289 28 Y C 2.167 177.879 175.900 -0.313 0.000 1.121 28 Y CA 0.045 57.861 58.100 -0.472 0.000 1.257 28 Y CB -0.222 37.820 38.460 -0.696 0.000 1.026 28 Y HN -0.043 nan 8.280 nan 0.000 0.555 29 L N -0.567 120.554 121.223 -0.170 0.000 2.027 29 L HA -0.149 4.191 4.340 0.000 0.000 0.206 29 L C 0.779 177.544 176.870 -0.174 0.000 1.074 29 L CA 0.912 55.667 54.840 -0.142 0.000 0.745 29 L CB -0.434 41.541 42.059 -0.140 0.000 0.898 29 L HN 0.098 nan 8.230 nan 0.000 0.433 33 R N 0.531 120.920 120.500 -0.186 0.000 2.081 33 R HA -0.089 4.251 4.340 0.000 0.000 0.235 33 R C 2.238 178.432 176.300 -0.177 0.000 1.131 33 R CA 1.854 57.819 56.100 -0.226 0.000 0.960 33 R CB -0.190 29.997 30.300 -0.188 0.000 0.856 33 R HN 0.360 nan 8.270 nan 0.000 0.436 34 R N 0.342 120.769 120.500 -0.121 0.000 2.082 34 R HA -0.147 4.193 4.340 0.000 0.000 0.234 34 R C 2.366 178.629 176.300 -0.062 0.000 1.136 34 R CA 2.087 58.140 56.100 -0.079 0.000 0.935 34 R CB -0.734 29.533 30.300 -0.054 0.000 0.842 34 R HN 0.250 nan 8.270 nan 0.000 0.430 35 C N 0.066 119.342 119.300 -0.041 0.000 2.410 35 C HA -0.072 4.388 4.460 0.000 0.000 0.281 35 C C 2.435 177.408 174.990 -0.028 0.000 1.318 35 C CA 0.443 59.466 59.018 0.009 0.000 1.776 35 C CB -0.993 26.804 27.740 0.095 0.000 1.942 35 C HN 0.466 nan 8.230 nan 0.000 0.508 36 I N 1.032 121.520 120.570 -0.137 0.000 2.286 36 I HA -0.154 4.016 4.170 0.000 0.000 0.245 36 I C 2.686 178.715 176.117 -0.148 0.000 1.104 36 I CA 1.681 62.828 61.300 -0.256 0.000 1.397 36 I CB -0.424 37.172 38.000 -0.672 0.000 1.072 36 I HN 0.284 nan 8.210 nan 0.000 0.417 37 A N -0.344 122.403 122.820 -0.122 0.000 1.943 37 A HA -0.168 4.152 4.320 0.000 0.000 0.213 37 A C 2.102 179.679 177.584 -0.011 0.000 1.181 37 A CA 1.138 53.146 52.037 -0.048 0.000 0.653 37 A CB -0.445 18.522 19.000 -0.054 0.000 0.833 37 A HN 0.363 nan 8.150 nan 0.000 0.451 38 D N -0.887 119.503 120.400 -0.017 0.000 2.084 38 D HA -0.033 4.608 4.640 0.000 0.000 0.194 38 D C 1.606 177.919 176.300 0.021 0.000 0.990 38 D CA 2.411 56.413 54.000 0.003 0.000 0.826 38 D CB -0.068 40.733 40.800 0.002 0.000 0.971 38 D HN 0.571 nan 8.370 nan 0.000 0.453 39 G N -0.147 108.671 108.800 0.030 0.000 2.259 39 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 39 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 39 G C 0.515 175.447 174.900 0.054 0.000 1.001 39 G CA 0.759 45.889 45.100 0.051 0.000 0.627 39 G HN 0.689 nan 8.290 nan 0.000 0.501 40 S N 0.696 116.425 115.700 0.047 0.000 2.596 40 S HA 0.564 5.034 4.470 0.000 0.000 0.260 40 S C 0.190 174.837 174.600 0.079 0.000 1.336 40 S CA 0.450 58.680 58.200 0.050 0.000 0.993 40 S CB 1.333 64.557 63.200 0.041 0.000 0.923 40 S HN 1.087 nan 8.310 nan 0.000 0.567 41 E N 0.004 120.242 120.200 0.063 0.000 2.263 41 E HA 0.617 4.967 4.350 0.000 0.000 0.264 41 E C -0.865 175.791 176.600 0.093 0.000 0.923 41 E CA -1.055 55.384 56.400 0.066 0.000 0.802 41 E CB 0.984 30.658 29.700 -0.044 0.000 1.228 41 E HN 0.637 nan 8.360 nan 0.000 0.417 42 F N -0.738 119.221 119.950 0.015 0.000 2.518 42 F HA 0.783 5.310 4.527 0.000 0.000 0.338 42 F C 0.211 176.008 175.800 -0.004 0.000 1.065 42 F CA -1.109 56.901 58.000 0.016 0.000 1.012 42 F CB 0.597 39.650 39.000 0.087 0.000 1.297 42 F HN 0.476 nan 8.300 nan 0.000 0.489 43 G N 0.201 109.035 108.800 0.057 0.000 2.356 43 G HA2 0.558 4.518 3.960 0.000 0.000 0.322 43 G HA3 0.558 4.518 3.960 0.000 0.000 0.322 43 G C -1.863 173.168 174.900 0.219 0.000 1.125 43 G CA -0.805 44.261 45.100 -0.058 0.000 0.885 43 G HN 0.644 nan 8.290 nan 0.000 0.467 44 V N 2.537 122.588 119.914 0.229 0.000 2.409 44 V HA 0.571 4.691 4.120 0.000 0.000 0.291 44 V C -0.054 176.126 176.094 0.144 0.000 1.020 44 V CA -0.572 61.835 62.300 0.178 0.000 0.848 44 V CB 1.435 33.257 31.823 -0.001 0.000 0.990 44 V HN 0.850 nan 8.190 nan 0.000 0.430 45 V N 3.554 123.538 119.914 0.117 0.000 2.709 45 V HA 0.722 4.842 4.120 0.000 0.000 0.308 45 V C -0.236 175.835 176.094 -0.037 0.000 1.062 45 V CA -0.944 61.346 62.300 -0.017 0.000 0.901 45 V CB 1.691 33.518 31.823 0.006 0.000 1.003 45 V HN 0.532 nan 8.190 nan 0.000 0.425 46 V N 5.323 125.181 119.914 -0.093 0.000 2.963 46 V HA 0.333 4.453 4.120 0.000 0.000 0.306 46 V C 0.222 176.280 176.094 -0.059 0.000 1.077 46 V CA -0.081 62.181 62.300 -0.063 0.000 1.124 46 V CB 1.122 32.901 31.823 -0.074 0.000 0.987 46 V HN 0.832 nan 8.190 nan 0.000 0.487 47 L N 5.897 127.102 121.223 -0.031 0.000 2.268 47 L HA 0.345 4.685 4.340 0.000 0.000 0.289 47 L C 1.366 178.217 176.870 -0.033 0.000 1.064 47 L CA 0.212 55.030 54.840 -0.037 0.000 0.824 47 L CB 0.767 42.828 42.059 0.004 0.000 1.202 47 L HN 0.778 nan 8.230 nan 0.000 0.433 48 E N 2.736 122.904 120.200 -0.053 0.000 2.478 48 E HA -0.052 4.298 4.350 0.000 0.000 0.198 48 E C 0.208 176.795 176.600 -0.022 0.000 1.046 48 E CA 0.449 56.825 56.400 -0.040 0.000 0.870 48 E CB 0.491 30.158 29.700 -0.054 0.000 0.818 48 E HN 0.607 nan 8.360 nan 0.000 0.527 49 Q N -1.713 118.076 119.800 -0.018 0.000 2.666 49 Q HA 0.395 4.735 4.340 0.000 0.000 0.276 49 Q C -1.054 174.957 176.000 0.019 0.000 0.952 49 Q CA 0.079 55.884 55.803 0.003 0.000 0.850 49 Q CB 1.559 30.298 28.738 0.002 0.000 1.512 49 Q HN 0.236 nan 8.270 nan 0.000 0.395 50 G N 0.884 109.706 108.800 0.038 0.000 2.781 50 G HA2 -0.168 3.792 3.960 0.000 0.000 0.683 50 G HA3 -0.168 3.792 3.960 0.000 0.000 0.683 50 G C -0.401 174.543 174.900 0.073 0.000 1.390 50 G CA -0.322 44.815 45.100 0.062 0.000 0.850 50 G HN 0.818 nan 8.290 nan 0.000 0.557 51 T N -1.789 112.822 114.554 0.094 0.000 2.884 51 T HA 0.649 5.000 4.350 0.000 0.000 0.277 51 T C 1.414 176.201 174.700 0.145 0.000 0.976 51 T CA 0.331 62.496 62.100 0.109 0.000 0.956 51 T CB 1.675 70.609 68.868 0.110 0.000 1.113 51 T HN 0.952 nan 8.240 nan 0.000 0.554 52 E N -0.363 119.938 120.200 0.168 0.000 2.474 52 E HA 0.131 4.481 4.350 0.000 0.000 0.194 52 E C 1.095 177.841 176.600 0.245 0.000 1.041 52 E CA 0.034 56.565 56.400 0.219 0.000 0.874 52 E CB -0.117 29.718 29.700 0.225 0.000 0.914 52 E HN 0.372 nan 8.360 nan 0.000 0.498 53 V N 1.179 121.221 119.914 0.213 0.000 2.627 53 V HA -0.058 4.062 4.120 0.000 0.000 0.239 53 V C 0.626 176.804 176.094 0.139 0.000 1.077 53 V CA 0.499 62.918 62.300 0.198 0.000 1.103 53 V CB -0.491 31.481 31.823 0.249 0.000 0.802 53 V HN 0.347 nan 8.190 nan 0.000 0.482 54 R N 1.351 121.931 120.500 0.132 0.000 2.955 54 R HA -0.247 4.093 4.340 0.000 0.000 0.239 54 R C 0.851 177.193 176.300 0.070 0.000 0.848 54 R CA 0.800 56.962 56.100 0.103 0.000 0.586 54 R CB -2.251 28.122 30.300 0.122 0.000 1.098 54 R HN 0.310 nan 8.270 nan 0.000 0.499 55 R N 0.624 121.162 120.500 0.065 0.000 2.057 55 R HA -0.024 4.316 4.340 0.000 0.000 0.229 55 R C -0.582 175.735 176.300 0.028 0.000 1.136 55 R CA 1.855 57.979 56.100 0.040 0.000 0.952 55 R CB -0.608 29.721 30.300 0.048 0.000 0.848 55 R HN 0.598 nan 8.270 nan 0.000 0.430 56 P HA 0.152 nan 4.420 nan 0.000 0.252 56 P C -0.396 176.923 177.300 0.031 0.000 1.211 56 P CA 0.159 63.275 63.100 0.026 0.000 0.824 56 P CB 0.255 31.971 31.700 0.027 0.000 1.077 57 D N -0.242 120.184 120.400 0.045 0.000 2.111 57 D HA 0.307 4.948 4.640 0.000 0.000 0.247 57 D C 1.581 177.913 176.300 0.054 0.000 1.266 57 D CA 1.636 55.667 54.000 0.053 0.000 0.959 57 D CB -0.025 40.817 40.800 0.071 0.000 1.258 57 D HN 0.132 nan 8.370 nan 0.000 0.534 58 G N -1.615 107.228 108.800 0.072 0.000 4.335 58 G HA2 -0.067 3.893 3.960 0.000 0.000 0.188 58 G HA3 -0.067 3.893 3.960 0.000 0.000 0.188 58 G C -0.455 174.513 174.900 0.114 0.000 1.061 58 G CA -0.634 44.514 45.100 0.080 0.000 1.014 58 G HN 0.210 nan 8.290 nan 0.000 0.340 59 R N 2.791 123.344 120.500 0.089 0.000 2.630 59 R HA 0.358 4.698 4.340 0.000 0.000 0.286 59 R C -0.400 175.956 176.300 0.093 0.000 1.391 59 R CA 0.437 56.590 56.100 0.089 0.000 1.027 59 R CB -0.284 30.052 30.300 0.060 0.000 1.099 59 R HN 0.655 nan 8.270 nan 0.000 0.525 60 E N 0.563 120.839 120.200 0.127 0.000 2.224 60 E HA 0.345 4.695 4.350 0.000 0.000 0.265 60 E C -1.046 175.554 176.600 0.001 0.000 0.878 60 E CA -1.044 55.409 56.400 0.088 0.000 0.759 60 E CB 1.775 31.571 29.700 0.160 0.000 1.164 60 E HN -0.003 nan 8.360 nan 0.000 0.414 61 V N 4.149 124.033 119.914 -0.049 0.000 2.370 61 V HA 0.209 4.330 4.120 0.000 0.000 0.279 61 V C -0.328 175.661 176.094 -0.176 0.000 1.029 61 V CA -0.807 61.430 62.300 -0.105 0.000 0.870 61 V CB 0.742 32.532 31.823 -0.055 0.000 0.984 61 V HN 0.612 nan 8.190 nan 0.000 0.451 62 L N 4.480 125.530 121.223 -0.289 0.000 2.326 62 L HA 0.634 4.975 4.340 0.000 0.000 0.278 62 L C 0.888 177.649 176.870 -0.181 0.000 1.092 62 L CA 0.404 55.071 54.840 -0.289 0.000 0.810 62 L CB 1.065 42.853 42.059 -0.452 0.000 1.153 62 L HN 0.771 nan 8.230 nan 0.000 0.439 63 A N 2.905 125.637 122.820 -0.147 0.000 2.492 63 A HA 0.244 4.564 4.320 0.000 0.000 0.236 63 A C 1.048 178.547 177.584 -0.141 0.000 1.078 63 A CA 0.084 52.041 52.037 -0.133 0.000 0.773 63 A CB 0.055 18.970 19.000 -0.143 0.000 1.023 63 A HN 0.890 nan 8.150 nan 0.000 0.504 64 R N 0.067 120.481 120.500 -0.143 0.000 2.310 64 R HA 0.480 4.820 4.340 0.000 0.000 0.202 64 R C 0.283 176.450 176.300 -0.222 0.000 0.933 64 R CA 1.000 57.004 56.100 -0.160 0.000 1.054 64 R CB -0.265 29.952 30.300 -0.138 0.000 0.985 64 R HN 0.791 nan 8.270 nan 0.000 0.489 65 A N -0.532 122.126 122.820 -0.269 0.000 2.515 65 A HA 0.873 5.193 4.320 0.000 0.000 0.296 65 A C -0.533 176.689 177.584 -0.604 0.000 1.094 65 A CA -0.482 51.305 52.037 -0.417 0.000 0.718 65 A CB 1.803 20.601 19.000 -0.336 0.000 1.307 65 A HN 0.361 nan 8.150 nan 0.000 0.408 66 G N -0.844 107.299 108.800 -1.095 0.000 2.550 66 G HA2 0.630 4.590 3.960 0.000 0.000 0.293 66 G HA3 0.630 4.590 3.960 0.000 0.000 0.293 66 G C -0.920 173.246 174.900 -1.223 0.000 1.402 66 G CA 0.040 44.430 45.100 -1.183 0.000 0.784 66 G HN 0.894 nan 8.290 nan 0.000 0.482 70 R N 3.069 123.458 120.500 -0.186 0.000 2.294 70 R HA 0.659 4.999 4.340 0.000 0.000 0.319 70 R C -0.925 175.374 176.300 -0.001 0.000 0.984 70 R CA -0.673 55.387 56.100 -0.067 0.000 0.861 70 R CB 0.594 30.881 30.300 -0.021 0.000 1.104 70 R HN 0.689 nan 8.270 nan 0.000 0.451 71 I N 5.013 125.631 120.570 0.079 0.000 2.396 71 I HA -0.005 4.165 4.170 0.000 0.000 0.289 71 I C 0.384 176.578 176.117 0.128 0.000 1.056 71 I CA -0.264 61.117 61.300 0.135 0.000 1.365 71 I CB 1.193 39.321 38.000 0.214 0.000 1.407 71 I HN 0.661 nan 8.210 nan 0.000 0.509 72 D N 3.951 124.397 120.400 0.076 0.000 2.165 72 D HA 0.022 4.662 4.640 0.000 0.000 0.213 72 D C 0.455 176.863 176.300 0.181 0.000 0.983 72 D CA 1.493 55.553 54.000 0.101 0.000 0.881 72 D CB 0.215 41.050 40.800 0.059 0.000 1.028 72 D HN 0.607 nan 8.370 nan 0.000 0.457 73 H N -2.298 116.844 119.070 0.120 0.000 2.980 73 H HA 0.483 5.039 4.556 0.000 0.000 0.367 73 H C -1.312 174.121 175.328 0.176 0.000 1.206 73 H CA -1.100 54.986 56.048 0.063 0.000 1.126 73 H CB 0.741 30.464 29.762 -0.065 0.000 1.838 73 H HN 0.258 nan 8.280 nan 0.000 0.552 74 W N 1.128 122.517 121.300 0.149 0.000 2.992 74 W HA 0.773 5.433 4.660 0.000 0.000 0.342 74 W C -1.633 174.956 176.519 0.116 0.000 1.176 74 W CA -0.956 56.444 57.345 0.092 0.000 1.118 74 W CB 1.531 31.030 29.460 0.065 0.000 1.457 74 W HN 0.747 nan 8.180 nan 0.000 0.573 75 E N 0.387 120.802 120.200 0.358 0.000 2.412 75 E HA 0.581 4.931 4.350 0.000 0.000 0.279 75 E C -1.535 175.236 176.600 0.286 0.000 0.984 75 E CA -1.190 55.347 56.400 0.228 0.000 0.788 75 E CB 2.158 31.936 29.700 0.129 0.000 1.277 75 E HN 0.643 nan 8.360 nan 0.000 0.455 76 A N 2.779 125.726 122.820 0.212 0.000 2.842 76 A HA 0.442 4.762 4.320 0.000 0.000 0.339 76 A C -1.993 175.658 177.584 0.112 0.000 1.177 76 A CA -1.050 51.087 52.037 0.168 0.000 0.797 76 A CB -0.240 18.862 19.000 0.170 0.000 1.094 76 A HN 0.364 nan 8.150 nan 0.000 0.474 80 A N 0.072 122.919 122.820 0.045 0.000 2.905 80 A HA -0.016 4.304 4.320 0.000 0.000 0.260 80 A C -0.492 177.147 177.584 0.091 0.000 1.398 80 A CA 1.244 53.312 52.037 0.051 0.000 0.840 80 A CB -2.141 16.887 19.000 0.047 0.000 1.059 80 A HN 0.863 nan 8.150 nan 0.000 0.647 81 L N -1.132 120.147 121.223 0.094 0.000 2.505 81 L HA 0.829 5.169 4.340 0.000 0.000 0.266 81 L C -1.286 175.659 176.870 0.125 0.000 0.954 81 L CA -0.663 54.255 54.840 0.129 0.000 0.852 81 L CB 1.874 44.000 42.059 0.112 0.000 1.282 81 L HN 0.268 nan 8.230 nan 0.000 0.403 82 L N 4.442 125.750 121.223 0.141 0.000 2.381 82 L HA 0.583 4.924 4.340 0.000 0.000 0.274 82 L C -0.626 176.337 176.870 0.154 0.000 0.988 82 L CA -0.254 54.672 54.840 0.143 0.000 0.824 82 L CB 1.922 44.038 42.059 0.095 0.000 1.263 82 L HN 0.508 nan 8.230 nan 0.000 0.410 83 E N 5.247 125.545 120.200 0.164 0.000 2.109 83 E HA 0.486 4.836 4.350 0.000 0.000 0.278 83 E C -0.870 175.816 176.600 0.143 0.000 0.954 83 E CA -0.319 56.163 56.400 0.137 0.000 0.779 83 E CB 1.786 31.559 29.700 0.121 0.000 1.093 83 E HN 0.455 nan 8.360 nan 0.000 0.401 84 L N 0.533 121.816 121.223 0.099 0.000 2.331 84 L HA 0.760 5.101 4.340 0.000 0.000 0.268 84 L C 0.227 177.082 176.870 -0.025 0.000 1.015 84 L CA -1.059 53.823 54.840 0.070 0.000 0.807 84 L CB 1.416 43.528 42.059 0.088 0.000 1.293 84 L HN 0.467 nan 8.230 nan 0.000 0.451 85 A N 0.442 123.183 122.820 -0.131 0.000 3.409 85 A HA 0.471 4.791 4.320 0.000 0.000 0.282 85 A C -0.461 177.038 177.584 -0.141 0.000 1.064 85 A CA -0.526 51.398 52.037 -0.188 0.000 0.889 85 A CB -0.186 18.562 19.000 -0.421 0.000 1.251 85 A HN 0.654 nan 8.150 nan 0.000 0.538 86 C N 0.396 119.667 119.300 -0.049 0.000 2.639 86 C HA 0.743 5.203 4.460 0.000 0.000 0.360 86 C C 0.953 175.925 174.990 -0.029 0.000 1.351 86 C CA -0.075 58.928 59.018 -0.024 0.000 2.408 86 C CB 0.667 28.402 27.740 -0.008 0.000 2.517 86 C HN 0.695 nan 8.230 nan 0.000 0.696 87 T N 0.390 114.927 114.554 -0.028 0.000 2.861 87 T HA 0.558 4.908 4.350 0.000 0.000 0.287 87 T C 0.197 174.877 174.700 -0.034 0.000 1.003 87 T CA -0.083 62.010 62.100 -0.013 0.000 0.977 87 T CB 1.546 70.422 68.868 0.013 0.000 0.996 87 T HN 1.027 nan 8.240 nan 0.000 0.448 88 G N 1.140 109.929 108.800 -0.019 0.000 2.378 88 G HA2 0.443 4.403 3.960 0.000 0.000 0.255 88 G HA3 0.443 4.403 3.960 0.000 0.000 0.255 88 G C 0.398 175.296 174.900 -0.004 0.000 1.270 88 G CA -0.007 45.079 45.100 -0.024 0.000 0.876 88 G HN 0.703 nan 8.290 nan 0.000 0.521 89 T N 1.002 115.547 114.554 -0.015 0.000 2.121 89 T HA 0.594 4.944 4.350 0.000 0.000 0.197 89 T C 1.241 175.956 174.700 0.027 0.000 0.822 89 T CA 0.472 62.577 62.100 0.007 0.000 1.195 89 T CB -0.047 68.816 68.868 -0.008 0.000 3.009 89 T HN 0.749 nan 8.240 nan 0.000 0.449 90 G N 2.064 110.886 108.800 0.036 0.000 2.406 90 G HA2 0.485 4.445 3.960 0.000 0.000 0.251 90 G HA3 0.485 4.445 3.960 0.000 0.000 0.251 90 G C -0.148 174.812 174.900 0.100 0.000 1.271 90 G CA -0.562 44.573 45.100 0.059 0.000 0.859 90 G HN 0.864 nan 8.290 nan 0.000 0.540 91 R N 0.551 121.090 120.500 0.064 0.000 2.531 91 R HA 0.687 5.027 4.340 0.000 0.000 0.273 91 R C -0.612 175.752 176.300 0.108 0.000 1.070 91 R CA -0.538 55.571 56.100 0.015 0.000 1.112 91 R CB 0.842 31.086 30.300 -0.094 0.000 1.049 91 R HN 0.490 nan 8.270 nan 0.000 0.508 92 F N -1.794 118.118 119.950 -0.064 0.000 2.675 92 F HA 0.556 5.083 4.527 0.000 0.000 0.324 92 F C -0.445 175.310 175.800 -0.075 0.000 1.106 92 F CA -1.806 56.165 58.000 -0.049 0.000 0.970 92 F CB 1.714 40.692 39.000 -0.036 0.000 1.385 92 F HN 0.470 nan 8.300 nan 0.000 0.489 93 R N 2.386 122.939 120.500 0.088 0.000 2.748 93 R HA 0.428 4.768 4.340 0.000 0.000 0.283 93 R C -1.236 175.009 176.300 -0.092 0.000 1.507 93 R CA -0.756 55.280 56.100 -0.106 0.000 1.666 93 R CB 0.431 30.672 30.300 -0.098 0.000 1.237 93 R HN 0.873 nan 8.270 nan 0.000 0.633 94 L N 1.933 123.255 121.223 0.165 0.000 2.593 94 L HA -0.032 4.308 4.340 0.000 0.000 0.287 94 L C -0.291 176.507 176.870 -0.119 0.000 1.243 94 L CA 1.224 56.165 54.840 0.167 0.000 0.890 94 L CB 0.453 42.708 42.059 0.327 0.000 1.134 94 L HN 0.531 nan 8.230 nan 0.000 0.502 95 H N 2.916 122.041 119.070 0.092 0.000 4.658 95 H HA 0.573 5.129 4.556 0.000 0.000 0.134 95 H C -0.115 175.247 175.328 0.056 0.000 1.338 95 H CA 0.245 56.327 56.048 0.057 0.000 1.165 95 H CB -0.223 29.568 29.762 0.047 0.000 1.615 95 H HN 0.695 nan 8.280 nan 0.000 0.328 96 A N 1.436 124.391 122.820 0.225 0.000 2.376 96 A HA 0.412 4.732 4.320 0.000 0.000 0.298 96 A C 0.028 177.695 177.584 0.139 0.000 1.271 96 A CA -0.271 51.852 52.037 0.143 0.000 0.926 96 A CB -1.172 17.891 19.000 0.106 0.000 1.141 96 A HN 0.592 nan 8.150 nan 0.000 0.539 97 C N 1.202 120.595 119.300 0.155 0.000 2.562 97 C HA 0.973 5.433 4.460 0.000 0.000 0.332 97 C C 0.284 175.434 174.990 0.266 0.000 1.201 97 C CA -0.444 58.693 59.018 0.199 0.000 1.803 97 C CB 1.044 28.913 27.740 0.215 0.000 2.328 97 C HN 0.867 nan 8.230 nan 0.000 0.500 98 T N -0.036 114.669 114.554 0.251 0.000 2.916 98 T HA 0.486 4.836 4.350 0.000 0.000 0.292 98 T C -1.414 173.314 174.700 0.047 0.000 1.064 98 T CA -0.151 62.050 62.100 0.167 0.000 1.011 98 T CB 1.828 70.731 68.868 0.058 0.000 1.152 98 T HN 0.944 nan 8.240 nan 0.000 0.510 99 Q N 1.863 121.509 119.800 -0.258 0.000 2.400 99 Q HA 0.556 4.897 4.340 0.000 0.000 0.255 99 Q C 0.498 176.281 176.000 -0.361 0.000 1.008 99 Q CA -0.721 54.710 55.803 -0.620 0.000 0.841 99 Q CB 0.662 28.692 28.738 -1.179 0.000 1.220 99 Q HN 0.917 nan 8.270 nan 0.000 0.474 100 G N 2.894 111.535 108.800 -0.266 0.000 2.735 100 G HA2 0.049 4.009 3.960 0.000 0.000 0.192 100 G HA3 0.049 4.009 3.960 0.000 0.000 0.192 100 G C -0.580 174.187 174.900 -0.221 0.000 1.547 100 G CA -0.419 44.566 45.100 -0.192 0.000 1.080 100 G HN 0.585 nan 8.290 nan 0.000 0.569 101 K N -0.999 119.290 120.400 -0.185 0.000 2.237 101 K HA 0.228 4.548 4.320 0.000 0.000 0.270 101 K C -0.324 176.165 176.600 -0.186 0.000 1.015 101 K CA -0.262 55.867 56.287 -0.264 0.000 0.949 101 K CB 0.080 32.410 32.500 -0.284 0.000 0.976 101 K HN 0.538 nan 8.250 nan 0.000 0.472 102 Y N 0.939 121.118 120.300 -0.201 0.000 4.916 102 Y HA -0.304 4.246 4.550 0.000 0.000 0.247 102 Y C 0.916 176.642 175.900 -0.291 0.000 0.962 102 Y CA 0.967 58.931 58.100 -0.227 0.000 1.933 102 Y CB -1.776 36.538 38.460 -0.242 0.000 1.451 102 Y HN 1.032 nan 8.280 nan 0.000 0.539 103 G N -0.158 108.512 108.800 -0.217 0.000 2.132 103 G HA2 -0.237 3.723 3.960 0.000 0.000 0.228 103 G HA3 -0.237 3.723 3.960 0.000 0.000 0.228 103 G C -0.263 174.379 174.900 -0.429 0.000 1.000 103 G CA -0.177 44.720 45.100 -0.338 0.000 0.693 103 G HN 0.494 nan 8.290 nan 0.000 0.515 104 L N 1.270 122.293 121.223 -0.335 0.000 2.385 104 L HA 0.629 4.969 4.340 0.000 0.000 0.281 104 L C 0.649 177.406 176.870 -0.189 0.000 1.106 104 L CA -1.180 53.494 54.840 -0.276 0.000 0.856 104 L CB -0.346 41.599 42.059 -0.190 0.000 1.186 104 L HN 0.205 nan 8.230 nan 0.000 0.453 105 W N 4.530 125.814 121.300 -0.027 0.000 2.158 105 W HA 0.443 5.103 4.660 0.000 0.000 0.339 105 W C 0.795 177.335 176.519 0.036 0.000 1.294 105 W CA 0.202 57.562 57.345 0.025 0.000 1.231 105 W CB 0.835 30.337 29.460 0.071 0.000 1.143 105 W HN 0.575 nan 8.180 nan 0.000 0.571 106 T N 1.038 115.789 114.554 0.330 0.000 2.942 106 T HA 0.693 5.043 4.350 0.000 0.000 0.327 106 T C -0.773 174.040 174.700 0.187 0.000 1.360 106 T CA -0.309 61.906 62.100 0.192 0.000 1.055 106 T CB 1.038 69.964 68.868 0.097 0.000 1.261 106 T HN 0.777 nan 8.240 nan 0.000 0.485 107 G N 2.007 110.878 108.800 0.119 0.000 2.703 107 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 107 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 107 G C -1.612 173.327 174.900 0.065 0.000 1.451 107 G CA -0.712 44.454 45.100 0.111 0.000 0.869 107 G HN 0.763 nan 8.290 nan 0.000 0.516 108 Q N -0.025 119.823 119.800 0.081 0.000 2.296 108 Q HA 0.515 4.855 4.340 0.000 0.000 0.263 108 Q C -0.018 176.046 176.000 0.106 0.000 1.026 108 Q CA -0.029 55.815 55.803 0.069 0.000 0.912 108 Q CB 1.527 30.306 28.738 0.069 0.000 1.198 108 Q HN 0.694 nan 8.270 nan 0.000 0.407 109 A N 3.870 126.726 122.820 0.060 0.000 2.330 109 A HA 0.346 4.666 4.320 0.000 0.000 0.313 109 A C -0.674 176.981 177.584 0.118 0.000 1.124 109 A CA -0.743 51.364 52.037 0.116 0.000 0.774 109 A CB 0.930 19.924 19.000 -0.010 0.000 1.198 109 A HN 0.701 nan 8.150 nan 0.000 0.465 110 E N 4.301 124.615 120.200 0.190 0.000 2.130 110 E HA 0.280 4.630 4.350 0.000 0.000 0.284 110 E C -2.180 174.515 176.600 0.158 0.000 1.018 110 E CA -1.723 54.766 56.400 0.148 0.000 0.817 110 E CB 1.204 30.999 29.700 0.157 0.000 1.078 110 E HN 0.531 nan 8.360 nan 0.000 0.396 111 P HA -0.043 nan 4.420 nan 0.000 0.271 111 P C -0.426 176.933 177.300 0.097 0.000 1.233 111 P CA -0.084 63.093 63.100 0.129 0.000 0.795 111 P CB 0.704 32.455 31.700 0.084 0.000 0.936 112 V N 1.244 121.205 119.914 0.079 0.000 2.498 112 V HA 0.206 4.326 4.120 0.000 0.000 0.283 112 V C -2.279 173.839 176.094 0.041 0.000 1.015 112 V CA -1.668 60.661 62.300 0.048 0.000 0.867 112 V CB 0.962 32.798 31.823 0.022 0.000 1.025 112 V HN 0.497 nan 8.190 nan 0.000 0.441 113 P HA -0.024 nan 4.420 nan 0.000 0.265 113 P C -0.339 176.982 177.300 0.035 0.000 1.167 113 P CA 0.302 63.423 63.100 0.036 0.000 0.760 113 P CB 0.379 32.099 31.700 0.032 0.000 0.783 114 D N 1.196 121.619 120.400 0.039 0.000 2.449 114 D HA 0.080 4.720 4.640 0.000 0.000 0.236 114 D C 0.033 176.358 176.300 0.043 0.000 1.149 114 D CA 0.475 54.501 54.000 0.044 0.000 0.878 114 D CB 0.038 40.867 40.800 0.049 0.000 1.198 114 D HN 0.399 nan 8.370 nan 0.000 0.446 115 D N -0.502 119.928 120.400 0.049 0.000 2.304 115 D HA 0.438 5.078 4.640 0.000 0.000 0.247 115 D C -0.555 175.773 176.300 0.047 0.000 1.089 115 D CA -0.923 53.105 54.000 0.046 0.000 0.910 115 D CB 0.652 41.482 40.800 0.050 0.000 1.199 115 D HN 0.343 nan 8.370 nan 0.000 0.426 116 A N 2.301 125.144 122.820 0.039 0.000 2.511 116 A HA 0.357 4.677 4.320 0.000 0.000 0.242 116 A C -1.845 175.764 177.584 0.041 0.000 1.069 116 A CA -1.048 51.010 52.037 0.035 0.000 0.763 116 A CB -0.448 18.569 19.000 0.028 0.000 1.001 116 A HN 0.645 nan 8.150 nan 0.000 0.498 117 P HA 0.235 nan 4.420 nan 0.000 0.267 117 P C -0.826 176.495 177.300 0.035 0.000 1.205 117 P CA 0.476 63.601 63.100 0.041 0.000 0.765 117 P CB 0.500 32.215 31.700 0.024 0.000 0.828 118 L N 1.992 123.242 121.223 0.045 0.000 2.303 118 L HA 0.474 4.814 4.340 0.000 0.000 0.266 118 L C 0.783 177.675 176.870 0.037 0.000 1.011 118 L CA -1.085 53.778 54.840 0.038 0.000 0.818 118 L CB 1.794 43.879 42.059 0.043 0.000 1.326 118 L HN 0.297 nan 8.230 nan 0.000 0.435 119 E N 0.227 120.444 120.200 0.029 0.000 2.266 119 E HA 0.235 4.585 4.350 0.000 0.000 0.277 119 E C -0.946 175.675 176.600 0.034 0.000 1.018 119 E CA -0.580 55.835 56.400 0.026 0.000 0.840 119 E CB 2.602 32.312 29.700 0.016 0.000 1.082 119 E HN 0.260 nan 8.360 nan 0.000 0.395 120 V N 6.009 125.946 119.914 0.039 0.000 2.415 120 V HA 0.156 4.276 4.120 0.000 0.000 0.267 120 V C -1.954 174.159 176.094 0.032 0.000 1.042 120 V CA -1.486 60.841 62.300 0.045 0.000 1.000 120 V CB 0.359 32.219 31.823 0.061 0.000 1.015 120 V HN 0.577 nan 8.190 nan 0.000 0.478 121 P HA 0.257 nan 4.420 nan 0.000 0.272 121 P C -2.323 174.988 177.300 0.018 0.000 1.230 121 P CA -1.478 61.633 63.100 0.019 0.000 0.788 121 P CB 0.321 32.030 31.700 0.016 0.000 0.949 122 P HA -0.069 nan 4.420 nan 0.000 0.237 122 P C 0.648 177.952 177.300 0.006 0.000 1.178 122 P CA 1.029 64.135 63.100 0.010 0.000 0.766 122 P CB 0.061 31.765 31.700 0.007 0.000 0.876 123 E N 0.022 120.225 120.200 0.006 0.000 2.481 123 E HA 0.072 4.422 4.350 0.000 0.000 0.195 123 E C 1.164 177.763 176.600 -0.003 0.000 1.047 123 E CA 0.368 56.768 56.400 0.000 0.000 0.867 123 E CB -0.235 29.465 29.700 0.000 0.000 0.858 123 E HN 0.316 nan 8.360 nan 0.000 0.513 124 L N -0.017 121.209 121.223 0.005 0.000 3.358 124 L HA 0.426 4.766 4.340 0.000 0.000 0.301 124 L C 1.592 178.474 176.870 0.021 0.000 1.276 124 L CA -0.199 54.644 54.840 0.006 0.000 1.028 124 L CB 0.675 42.742 42.059 0.014 0.000 1.421 124 L HN 0.065 nan 8.230 nan 0.000 0.604 125 A N 1.332 124.164 122.820 0.019 0.000 1.972 125 A HA -0.172 4.148 4.320 0.000 0.000 0.219 125 A C 2.496 180.102 177.584 0.037 0.000 1.169 125 A CA 1.367 53.422 52.037 0.030 0.000 0.635 125 A CB -0.280 18.733 19.000 0.021 0.000 0.810 125 A HN 0.514 nan 8.150 nan 0.000 0.446 126 R N 0.137 120.647 120.500 0.017 0.000 2.094 126 R HA -0.143 4.197 4.340 0.000 0.000 0.239 126 R C 2.018 178.347 176.300 0.047 0.000 1.137 126 R CA 2.104 58.212 56.100 0.013 0.000 0.943 126 R CB -1.416 28.869 30.300 -0.025 0.000 0.850 126 R HN 0.349 nan 8.270 nan 0.000 0.433 127 S N 1.585 117.307 115.700 0.036 0.000 2.351 127 S HA -0.068 4.402 4.470 0.000 0.000 0.220 127 S C 2.299 177.086 174.600 0.310 0.000 1.035 127 S CA 1.492 59.767 58.200 0.126 0.000 1.031 127 S CB -0.480 62.731 63.200 0.019 0.000 0.928 127 S HN 0.636 nan 8.310 nan 0.000 0.433 128 A N 0.645 123.590 122.820 0.208 0.000 1.940 128 A HA -0.123 4.197 4.320 0.000 0.000 0.219 128 A C 2.286 179.955 177.584 0.141 0.000 1.176 128 A CA 2.069 54.218 52.037 0.188 0.000 0.631 128 A CB -0.926 18.153 19.000 0.131 0.000 0.814 128 A HN 0.457 nan 8.150 nan 0.000 0.446 129 S N -1.058 114.709 115.700 0.112 0.000 2.406 129 S HA 0.103 4.573 4.470 0.000 0.000 0.228 129 S C 2.139 176.795 174.600 0.093 0.000 1.020 129 S CA 1.227 59.473 58.200 0.077 0.000 0.965 129 S CB -0.393 62.838 63.200 0.052 0.000 0.798 129 S HN 0.764 nan 8.310 nan 0.000 0.488 130 A N 1.604 124.520 122.820 0.160 0.000 1.841 130 A HA 0.007 4.327 4.320 0.000 0.000 0.214 130 A C 2.081 179.773 177.584 0.180 0.000 1.195 130 A CA 1.589 53.756 52.037 0.216 0.000 0.611 130 A CB -1.090 18.131 19.000 0.367 0.000 0.835 130 A HN 0.519 nan 8.150 nan 0.000 0.443 131 L N 0.427 121.775 121.223 0.208 0.000 2.013 131 L HA -0.126 4.214 4.340 0.000 0.000 0.212 131 L C 2.423 179.236 176.870 -0.095 0.000 1.073 131 L CA 2.580 57.359 54.840 -0.102 0.000 0.753 131 L CB -1.245 40.737 42.059 -0.128 0.000 0.890 131 L HN 0.338 nan 8.230 nan 0.000 0.432 132 G N -1.385 107.403 108.800 -0.019 0.000 2.450 132 G HA2 -0.357 3.603 3.960 0.000 0.000 0.220 132 G HA3 -0.357 3.603 3.960 0.000 0.000 0.220 132 G C 1.777 176.630 174.900 -0.078 0.000 1.130 132 G CA 0.951 46.016 45.100 -0.060 0.000 0.760 132 G HN 0.344 nan 8.290 nan 0.000 0.557 133 R N -0.069 120.409 120.500 -0.036 0.000 2.075 133 R HA 0.174 4.514 4.340 0.000 0.000 0.232 133 R C 2.635 178.897 176.300 -0.063 0.000 1.126 133 R CA 0.745 56.825 56.100 -0.032 0.000 0.963 133 R CB -0.565 29.739 30.300 0.007 0.000 0.858 133 R HN 0.411 nan 8.270 nan 0.000 0.435 134 L N -0.261 120.908 121.223 -0.090 0.000 1.994 134 L HA -0.189 4.151 4.340 0.000 0.000 0.208 134 L C 2.229 179.008 176.870 -0.151 0.000 1.071 134 L CA 1.578 56.343 54.840 -0.125 0.000 0.745 134 L CB -0.475 41.460 42.059 -0.206 0.000 0.892 134 L HN 0.203 nan 8.230 nan 0.000 0.431 135 I N -0.139 120.302 120.570 -0.215 0.000 2.264 135 I HA -0.296 3.874 4.170 0.000 0.000 0.248 135 I C 2.820 178.809 176.117 -0.213 0.000 1.111 135 I CA 1.103 62.228 61.300 -0.292 0.000 1.382 135 I CB -0.562 37.110 38.000 -0.546 0.000 1.060 135 I HN 0.223 nan 8.210 nan 0.000 0.418 136 A N 0.827 123.551 122.820 -0.160 0.000 1.883 136 A HA -0.256 4.064 4.320 0.000 0.000 0.217 136 A C 2.451 179.999 177.584 -0.060 0.000 1.186 136 A CA 1.850 53.831 52.037 -0.094 0.000 0.624 136 A CB -0.643 18.318 19.000 -0.065 0.000 0.822 136 A HN 0.308 nan 8.150 nan 0.000 0.444 137 R N -0.747 119.718 120.500 -0.058 0.000 2.081 137 R HA -0.032 4.308 4.340 0.000 0.000 0.235 137 R C 2.126 178.408 176.300 -0.030 0.000 1.131 137 R CA 1.347 57.425 56.100 -0.036 0.000 0.960 137 R CB -0.445 29.835 30.300 -0.033 0.000 0.856 137 R HN 0.562 nan 8.270 nan 0.000 0.436 138 L N 0.523 121.720 121.223 -0.044 0.000 1.990 138 L HA -0.312 4.028 4.340 0.000 0.000 0.213 138 L C 2.604 179.475 176.870 0.001 0.000 1.072 138 L CA 1.748 56.575 54.840 -0.022 0.000 0.755 138 L CB -0.503 41.537 42.059 -0.032 0.000 0.889 138 L HN 0.342 nan 8.230 nan 0.000 0.432 139 Q N -0.787 119.012 119.800 -0.002 0.000 2.046 139 Q HA -0.249 4.092 4.340 0.000 0.000 0.200 139 Q C 2.299 178.308 176.000 0.015 0.000 0.975 139 Q CA 1.416 57.234 55.803 0.024 0.000 0.836 139 Q CB -0.227 28.532 28.738 0.034 0.000 0.896 139 Q HN 0.253 nan 8.270 nan 0.000 0.428 140 R N 1.360 121.861 120.500 0.001 0.000 2.105 140 R HA -0.178 4.162 4.340 0.000 0.000 0.239 140 R C 1.556 177.859 176.300 0.004 0.000 1.135 140 R CA 1.598 57.699 56.100 0.001 0.000 0.967 140 R CB -0.134 30.162 30.300 -0.006 0.000 0.861 140 R HN 0.102 nan 8.270 nan 0.000 0.442 141 E N -0.990 119.213 120.200 0.004 0.000 2.371 141 E HA 0.163 4.513 4.350 0.000 0.000 0.194 141 E C 0.195 176.804 176.600 0.014 0.000 1.012 141 E CA 0.920 57.325 56.400 0.007 0.000 0.860 141 E CB 0.371 30.074 29.700 0.005 0.000 0.811 141 E HN 0.487 nan 8.360 nan 0.000 0.502 142 G N 0.396 109.207 108.800 0.019 0.000 2.370 142 G HA2 -0.214 3.747 3.960 0.000 0.000 0.268 142 G HA3 -0.214 3.747 3.960 0.000 0.000 0.268 142 G C -0.217 174.704 174.900 0.034 0.000 1.122 142 G CA 0.183 45.297 45.100 0.025 0.000 0.963 142 G HN 0.134 nan 8.290 nan 0.000 0.500 143 V N 1.436 121.375 119.914 0.042 0.000 2.427 143 V HA 0.307 4.427 4.120 0.000 0.000 0.268 143 V C -0.740 175.400 176.094 0.077 0.000 1.046 143 V CA -1.150 61.185 62.300 0.059 0.000 0.970 143 V CB 0.844 32.697 31.823 0.050 0.000 1.001 143 V HN 0.376 nan 8.190 nan 0.000 0.476 144 P HA 0.134 nan 4.420 nan 0.000 0.269 144 P C -1.971 175.404 177.300 0.124 0.000 1.217 144 P CA -0.994 62.149 63.100 0.071 0.000 0.783 144 P CB -0.027 31.701 31.700 0.046 0.000 0.898 145 P HA -0.188 nan 4.420 nan 0.000 0.216 145 P C 1.031 178.437 177.300 0.177 0.000 1.150 145 P CA 1.478 64.628 63.100 0.085 0.000 0.837 145 P CB -0.550 31.164 31.700 0.023 0.000 0.786 146 H N -2.857 116.243 119.070 0.049 0.000 2.562 146 H HA 0.221 4.777 4.556 0.000 0.000 0.272 146 H C 0.705 176.057 175.328 0.041 0.000 1.019 146 H CA -0.375 55.707 56.048 0.056 0.000 1.160 146 H CB -0.437 29.359 29.762 0.056 0.000 1.334 146 H HN 0.147 nan 8.280 nan 0.000 0.611 152 A N 0.009 122.747 122.820 -0.137 0.000 1.865 152 A HA 0.192 4.512 4.320 0.000 0.000 0.217 152 A C -1.167 175.924 177.584 -0.821 0.000 1.191 152 A CA 1.990 53.709 52.037 -0.529 0.000 0.623 152 A CB -1.821 16.992 19.000 -0.311 0.000 0.826 152 A HN 0.600 nan 8.150 nan 0.000 0.444 153 P HA 0.010 nan 4.420 nan 0.000 0.248 153 P C -0.851 176.260 177.300 -0.315 0.000 1.254 153 P CA 0.568 63.486 63.100 -0.304 0.000 1.252 153 P CB -0.893 30.728 31.700 -0.131 0.000 1.465 154 F N 2.596 122.386 119.950 -0.267 0.000 2.652 154 F HA 0.152 4.679 4.527 0.000 0.000 0.352 154 F C 1.468 176.753 175.800 -0.858 0.000 1.259 154 F CA -0.652 57.064 58.000 -0.474 0.000 1.249 154 F CB -0.081 38.812 39.000 -0.178 0.000 1.628 154 F HN 0.057 nan 8.300 nan 0.000 0.654 155 R N 2.135 121.725 120.500 -1.517 0.000 4.739 155 R HA 0.047 4.387 4.340 0.000 0.000 0.203 155 R C 1.341 177.188 176.300 -0.755 0.000 2.125 155 R CA -0.139 55.266 56.100 -1.158 0.000 1.743 155 R CB -0.325 29.203 30.300 -1.287 0.000 1.271 155 R HN 0.729 nan 8.270 nan 0.000 0.746 156 L N -0.333 120.634 121.223 -0.426 0.000 2.137 156 L HA -0.218 4.122 4.340 0.000 0.000 0.213 156 L C 1.015 177.896 176.870 0.020 0.000 1.085 156 L CA 1.302 56.118 54.840 -0.040 0.000 0.760 156 L CB -0.176 41.875 42.059 -0.013 0.000 0.893 156 L HN 0.227 nan 8.230 nan 0.000 0.434 157 D N -0.079 120.294 120.400 -0.045 0.000 3.110 157 D HA 0.085 4.725 4.640 0.000 0.000 0.254 157 D C -0.701 175.604 176.300 0.008 0.000 1.283 157 D CA 0.039 54.037 54.000 -0.004 0.000 0.944 157 D CB -0.040 40.748 40.800 -0.020 0.000 1.066 157 D HN 0.054 nan 8.370 nan 0.000 0.496 158 D N -0.087 120.351 120.400 0.064 0.000 2.890 158 D HA 0.098 4.739 4.640 0.000 0.000 0.233 158 D C 0.748 177.150 176.300 0.169 0.000 1.306 158 D CA -0.641 53.419 54.000 0.100 0.000 0.929 158 D CB 0.929 41.785 40.800 0.092 0.000 1.512 158 D HN 0.064 nan 8.370 nan 0.000 0.568 159 C N 2.660 122.035 119.300 0.125 0.000 2.396 159 C HA -0.008 4.453 4.460 0.000 0.000 0.281 159 C C 2.645 177.723 174.990 0.146 0.000 1.208 159 C CA 1.568 60.659 59.018 0.121 0.000 1.754 159 C CB -1.143 26.647 27.740 0.083 0.000 2.044 159 C HN 0.822 nan 8.230 nan 0.000 0.449 160 G N -1.261 107.625 108.800 0.142 0.000 2.514 160 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 160 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 160 G C 1.402 176.402 174.900 0.167 0.000 1.198 160 G CA 1.114 46.297 45.100 0.139 0.000 0.780 160 G HN 0.695 nan 8.290 nan 0.000 0.565 161 W N 0.925 122.246 121.300 0.034 0.000 2.302 161 W HA -0.204 4.456 4.660 0.000 0.000 0.320 161 W C 2.750 179.273 176.519 0.006 0.000 1.241 161 W CA 2.510 59.869 57.345 0.024 0.000 1.264 161 W CB -0.587 28.890 29.460 0.029 0.000 1.154 161 W HN 0.064 nan 8.180 nan 0.000 0.483 162 V N 0.976 121.120 119.914 0.383 0.000 2.332 162 V HA -0.347 3.774 4.120 0.000 0.000 0.248 162 V C 2.404 178.539 176.094 0.069 0.000 1.055 162 V CA 2.303 64.743 62.300 0.233 0.000 1.038 162 V CB -1.745 30.263 31.823 0.308 0.000 0.651 162 V HN 0.382 nan 8.190 nan 0.000 0.450 163 A N -0.630 122.235 122.820 0.075 0.000 1.930 163 A HA -0.215 4.105 4.320 0.000 0.000 0.217 163 A C 2.028 179.529 177.584 -0.138 0.000 1.175 163 A CA 1.729 53.789 52.037 0.039 0.000 0.627 163 A CB -0.514 18.511 19.000 0.042 0.000 0.815 163 A HN 0.547 nan 8.150 nan 0.000 0.443 164 D N -0.607 119.646 120.400 -0.245 0.000 2.117 164 D HA -0.135 4.505 4.640 0.000 0.000 0.197 164 D C 2.135 178.016 176.300 -0.698 0.000 0.987 164 D CA 1.179 54.870 54.000 -0.516 0.000 0.829 164 D CB -0.170 40.440 40.800 -0.316 0.000 0.961 164 D HN 0.212 nan 8.370 nan 0.000 0.460 165 R N -0.028 120.097 120.500 -0.625 0.000 2.073 165 R HA -0.112 4.229 4.340 0.000 0.000 0.234 165 R C 2.160 178.168 176.300 -0.486 0.000 1.134 165 R CA 1.271 56.978 56.100 -0.655 0.000 0.952 165 R CB -0.877 28.928 30.300 -0.824 0.000 0.850 165 R HN 0.299 nan 8.270 nan 0.000 0.433 166 W N -0.236 120.859 121.300 -0.342 0.000 2.381 166 W HA -0.054 4.606 4.660 0.000 0.000 0.301 166 W C 2.251 178.601 176.519 -0.282 0.000 1.205 166 W CA 1.056 58.252 57.345 -0.248 0.000 1.285 166 W CB -0.341 29.016 29.460 -0.171 0.000 1.133 166 W HN 0.205 nan 8.180 nan 0.000 0.521 167 A N -0.050 122.680 122.820 -0.150 0.000 2.019 167 A HA -0.124 4.196 4.320 0.000 0.000 0.219 167 A C 1.030 178.423 177.584 -0.318 0.000 1.164 167 A CA 0.955 52.842 52.037 -0.249 0.000 0.644 167 A CB -0.639 18.121 19.000 -0.400 0.000 0.805 167 A HN 0.283 nan 8.150 nan 0.000 0.449 171 S N 3.969 119.692 115.700 0.037 0.000 3.355 171 S HA 0.398 4.868 4.470 0.000 0.000 0.293 171 S C -0.130 174.484 174.600 0.023 0.000 1.197 171 S CA -0.113 58.104 58.200 0.028 0.000 1.117 171 S CB -0.737 62.476 63.200 0.022 0.000 1.587 171 S HN 0.236 nan 8.310 nan 0.000 0.536 172 L N 3.869 125.110 121.223 0.030 0.000 2.333 172 L HA 0.557 4.897 4.340 0.000 0.000 0.269 172 L C -1.999 174.887 176.870 0.026 0.000 1.010 172 L CA -2.725 52.131 54.840 0.026 0.000 0.818 172 L CB 1.235 43.315 42.059 0.034 0.000 1.306 172 L HN 0.218 nan 8.230 nan 0.000 0.430 173 P HA 0.059 nan 4.420 nan 0.000 0.265 173 P C -2.276 175.031 177.300 0.011 0.000 1.193 173 P CA -1.062 62.044 63.100 0.011 0.000 0.765 173 P CB 0.461 32.163 31.700 0.004 0.000 0.823 174 P HA -0.240 nan 4.420 nan 0.000 0.216 174 P C 1.359 178.644 177.300 -0.025 0.000 1.153 174 P CA 1.838 64.933 63.100 -0.008 0.000 0.858 174 P CB -0.342 31.348 31.700 -0.017 0.000 0.789 175 A N -0.131 122.674 122.820 -0.025 0.000 2.024 175 A HA -0.219 4.101 4.320 0.000 0.000 0.220 175 A C 1.924 179.491 177.584 -0.029 0.000 1.164 175 A CA 2.301 54.317 52.037 -0.035 0.000 0.643 175 A CB -1.417 17.567 19.000 -0.027 0.000 0.806 175 A HN 0.129 nan 8.150 nan 0.000 0.451 176 D N -1.235 119.159 120.400 -0.010 0.000 2.183 176 D HA 0.003 4.643 4.640 0.000 0.000 0.205 176 D C 1.980 178.294 176.300 0.023 0.000 0.962 176 D CA 0.997 54.999 54.000 0.004 0.000 0.849 176 D CB -0.029 40.779 40.800 0.013 0.000 0.978 176 D HN 0.251 nan 8.370 nan 0.000 0.488 177 K N 0.451 120.874 120.400 0.038 0.000 2.097 177 K HA 0.020 4.340 4.320 0.000 0.000 0.206 177 K C 1.809 178.392 176.600 -0.028 0.000 1.049 177 K CA 1.071 57.419 56.287 0.102 0.000 0.933 177 K CB -0.275 32.298 32.500 0.121 0.000 0.717 177 K HN 0.070 nan 8.250 nan 0.000 0.442 178 A N 0.382 123.140 122.820 -0.103 0.000 1.930 178 A HA -0.156 4.164 4.320 0.000 0.000 0.217 178 A C 2.121 179.621 177.584 -0.139 0.000 1.175 178 A CA 1.635 53.562 52.037 -0.184 0.000 0.627 178 A CB -0.427 18.471 19.000 -0.171 0.000 0.815 178 A HN 0.289 nan 8.150 nan 0.000 0.443 179 R N -0.212 120.245 120.500 -0.072 0.000 2.062 179 R HA 0.002 4.342 4.340 0.000 0.000 0.229 179 R C 1.931 178.221 176.300 -0.017 0.000 1.128 179 R CA 1.301 57.373 56.100 -0.047 0.000 0.960 179 R CB -0.418 29.866 30.300 -0.026 0.000 0.855 179 R HN 0.492 nan 8.270 nan 0.000 0.432 180 L N 0.898 122.138 121.223 0.028 0.000 2.042 180 L HA -0.223 4.117 4.340 0.000 0.000 0.210 180 L C 2.523 179.455 176.870 0.104 0.000 1.076 180 L CA 0.875 55.767 54.840 0.087 0.000 0.749 180 L CB -0.616 41.544 42.059 0.168 0.000 0.893 180 L HN 0.291 nan 8.230 nan 0.000 0.432 181 L N -0.519 120.733 121.223 0.048 0.000 2.079 181 L HA -0.223 4.117 4.340 0.000 0.000 0.210 181 L C 2.228 179.070 176.870 -0.047 0.000 1.081 181 L CA 1.792 56.606 54.840 -0.043 0.000 0.752 181 L CB -0.242 41.602 42.059 -0.358 0.000 0.896 181 L HN 0.079 nan 8.230 nan 0.000 0.433 182 L N -1.321 119.862 121.223 -0.067 0.000 2.127 182 L HA 0.084 4.424 4.340 0.000 0.000 0.203 182 L C 0.881 177.742 176.870 -0.015 0.000 1.080 182 L CA 0.479 55.286 54.840 -0.055 0.000 0.768 182 L CB -0.669 41.344 42.059 -0.077 0.000 0.924 182 L HN 0.083 nan 8.230 nan 0.000 0.444 183 L N 1.237 122.459 121.223 -0.002 0.000 2.516 183 L HA 0.011 4.351 4.340 0.000 0.000 0.288 183 L C -1.718 175.165 176.870 0.022 0.000 1.246 183 L CA -0.669 54.178 54.840 0.011 0.000 0.844 183 L CB -0.689 41.380 42.059 0.017 0.000 1.106 183 L HN 0.043 nan 8.230 nan 0.000 0.509 184 P HA 0.034 nan 4.420 nan 0.000 0.269 184 P C -2.257 175.066 177.300 0.038 0.000 1.217 184 P CA -1.054 62.063 63.100 0.029 0.000 0.783 184 P CB -0.047 31.667 31.700 0.024 0.000 0.898 185 P HA -0.214 nan 4.420 nan 0.000 0.214 185 P C 1.720 179.050 177.300 0.051 0.000 1.169 185 P CA 1.275 64.410 63.100 0.059 0.000 0.908 185 P CB -0.131 31.609 31.700 0.066 0.000 0.791 186 L N 0.676 121.925 121.223 0.042 0.000 1.956 186 L HA -0.216 4.124 4.340 0.000 0.000 0.216 186 L C 2.058 178.945 176.870 0.027 0.000 1.073 186 L CA 2.368 57.228 54.840 0.035 0.000 0.762 186 L CB -1.799 40.276 42.059 0.027 0.000 0.889 186 L HN -0.158 nan 8.230 nan 0.000 0.433 187 D N -1.266 119.147 120.400 0.023 0.000 2.172 187 D HA -0.262 4.378 4.640 0.000 0.000 0.196 187 D C 2.301 178.612 176.300 0.017 0.000 0.999 187 D CA 1.573 55.583 54.000 0.016 0.000 0.856 187 D CB -0.081 40.728 40.800 0.015 0.000 0.934 187 D HN 0.298 nan 8.370 nan 0.000 0.453 188 R N 0.063 120.580 120.500 0.028 0.000 2.066 188 R HA -0.054 4.286 4.340 0.000 0.000 0.232 188 R C 2.288 178.602 176.300 0.023 0.000 1.131 188 R CA 0.808 56.928 56.100 0.033 0.000 0.955 188 R CB -0.371 29.960 30.300 0.052 0.000 0.851 188 R HN 0.244 nan 8.270 nan 0.000 0.432 189 L N 0.528 121.769 121.223 0.030 0.000 2.093 189 L HA -0.157 4.183 4.340 0.000 0.000 0.208 189 L C 2.478 179.345 176.870 -0.004 0.000 1.085 189 L CA 1.333 56.189 54.840 0.027 0.000 0.755 189 L CB -0.182 41.907 42.059 0.048 0.000 0.904 189 L HN 0.244 nan 8.230 nan 0.000 0.435 190 R N -0.189 120.309 120.500 -0.002 0.000 2.080 190 R HA -0.208 4.132 4.340 0.000 0.000 0.236 190 R C 2.126 178.407 176.300 -0.032 0.000 1.137 190 R CA 2.079 58.170 56.100 -0.016 0.000 0.943 190 R CB -0.398 29.898 30.300 -0.007 0.000 0.846 190 R HN 0.501 nan 8.270 nan 0.000 0.431 191 E N 0.614 120.799 120.200 -0.024 0.000 2.085 191 E HA -0.213 4.137 4.350 0.000 0.000 0.194 191 E C 2.127 178.692 176.600 -0.059 0.000 0.994 191 E CA 1.631 58.012 56.400 -0.032 0.000 0.801 191 E CB -0.321 29.370 29.700 -0.016 0.000 0.743 191 E HN 0.516 nan 8.360 nan 0.000 0.453 192 I N -0.683 119.846 120.570 -0.068 0.000 2.493 192 I HA -0.149 4.022 4.170 0.000 0.000 0.254 192 I C 1.981 177.979 176.117 -0.199 0.000 1.160 192 I CA 1.558 62.783 61.300 -0.125 0.000 1.445 192 I CB -0.189 37.741 38.000 -0.117 0.000 1.086 192 I HN -0.125 nan 8.210 nan 0.000 0.433 193 D N 1.932 122.240 120.400 -0.152 0.000 2.144 193 D HA -0.117 4.523 4.640 0.000 0.000 0.199 193 D C 2.158 178.373 176.300 -0.142 0.000 0.984 193 D CA 1.484 55.387 54.000 -0.163 0.000 0.834 193 D CB 0.049 40.791 40.800 -0.095 0.000 0.955 193 D HN 0.462 nan 8.370 nan 0.000 0.465 194 A N -0.533 122.226 122.820 -0.102 0.000 2.239 194 A HA 0.065 4.385 4.320 0.000 0.000 0.209 194 A C 1.903 179.431 177.584 -0.093 0.000 1.171 194 A CA 0.636 52.624 52.037 -0.082 0.000 0.768 194 A CB -0.010 18.957 19.000 -0.054 0.000 0.790 194 A HN 0.243 nan 8.150 nan 0.000 0.478 195 V N -1.109 118.727 119.914 -0.130 0.000 2.922 195 V HA 0.010 4.130 4.120 0.000 0.000 0.242 195 V C 2.203 178.192 176.094 -0.174 0.000 1.094 195 V CA 0.843 63.063 62.300 -0.132 0.000 1.106 195 V CB -0.333 31.411 31.823 -0.132 0.000 0.799 195 V HN 0.536 nan 8.190 nan 0.000 0.474 196 L N 0.378 121.447 121.223 -0.257 0.000 2.179 196 L HA 0.226 4.566 4.340 0.000 0.000 0.208 196 L C 1.332 178.079 176.870 -0.205 0.000 1.096 196 L CA 0.853 55.507 54.840 -0.310 0.000 0.779 196 L CB -0.325 41.423 42.059 -0.519 0.000 0.922 196 L HN 0.314 nan 8.230 nan 0.000 0.443 197 A N 0.153 122.872 122.820 -0.167 0.000 2.295 197 A HA 0.684 5.004 4.320 0.000 0.000 0.318 197 A C 0.185 177.708 177.584 -0.102 0.000 1.134 197 A CA -0.322 51.641 52.037 -0.124 0.000 0.827 197 A CB 0.653 19.588 19.000 -0.109 0.000 1.136 197 A HN 0.148 nan 8.150 nan 0.000 0.493 198 A N 1.542 124.303 122.820 -0.098 0.000 2.639 198 A HA 0.263 4.583 4.320 0.000 0.000 0.295 198 A C 0.760 178.300 177.584 -0.074 0.000 1.443 198 A CA 0.616 52.600 52.037 -0.089 0.000 1.117 198 A CB -0.847 18.078 19.000 -0.126 0.000 1.098 198 A HN 0.966 nan 8.150 nan 0.000 0.552 199 D N 3.053 123.427 120.400 -0.043 0.000 2.084 199 D HA -0.023 4.617 4.640 0.000 0.000 0.196 199 D C 1.401 177.721 176.300 0.033 0.000 0.985 199 D CA 1.772 55.762 54.000 -0.018 0.000 0.826 199 D CB 0.030 40.818 40.800 -0.020 0.000 0.978 199 D HN 0.498 nan 8.370 nan 0.000 0.456 200 G N -1.354 107.478 108.800 0.054 0.000 4.644 200 G HA2 0.359 4.319 3.960 0.000 0.000 0.307 200 G HA3 0.359 4.319 3.960 0.000 0.000 0.307 200 G C -0.903 174.123 174.900 0.209 0.000 1.331 200 G CA -0.291 44.882 45.100 0.121 0.000 1.059 200 G HN 0.325 nan 8.290 nan 0.000 0.590 201 H N 0.000 119.056 119.070 -0.023 0.000 2.539 201 H HA 0.000 4.556 4.556 0.000 0.000 0.296 201 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 201 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 201 H HN 0.000 nan 8.280 nan 0.000 0.496