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 1yi5_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTXXXSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.832 176.870 -0.063 0.000 1.165 1 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 1 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 2 D N 2.638 122.998 120.400 -0.067 0.000 2.477 2 D HA 0.415 5.055 4.640 -0.000 0.000 0.234 2 D C 0.525 176.768 176.300 -0.095 0.000 1.048 2 D CA -0.765 53.197 54.000 -0.062 0.000 0.959 2 D CB 1.676 42.448 40.800 -0.046 0.000 1.408 2 D HN 0.431 nan 8.370 nan 0.000 0.496 3 R N 0.587 121.038 120.500 -0.082 0.000 2.159 3 R HA -0.255 4.085 4.340 -0.000 0.000 0.249 3 R C 2.111 178.337 176.300 -0.123 0.000 1.136 3 R CA 2.417 58.453 56.100 -0.107 0.000 0.951 3 R CB -1.001 29.261 30.300 -0.065 0.000 0.876 3 R HN 0.614 nan 8.270 nan 0.000 0.440 4 A N 1.730 124.499 122.820 -0.085 0.000 1.873 4 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 4 A C 1.743 179.297 177.584 -0.050 0.000 1.193 4 A CA 2.049 54.043 52.037 -0.072 0.000 0.629 4 A CB -0.573 18.385 19.000 -0.069 0.000 0.826 4 A HN 0.226 nan 8.150 nan 0.000 0.447 5 D N -0.413 119.962 120.400 -0.042 0.000 2.263 5 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 5 D C 1.739 177.998 176.300 -0.068 0.000 0.971 5 D CA 0.796 54.810 54.000 0.023 0.000 0.867 5 D CB -0.232 40.572 40.800 0.006 0.000 0.929 5 D HN 0.570 nan 8.370 nan 0.000 0.492 6 I N -0.056 120.381 120.570 -0.222 0.000 2.333 6 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 6 I C 2.196 178.131 176.117 -0.303 0.000 1.106 6 I CA 0.504 61.537 61.300 -0.445 0.000 1.411 6 I CB -0.005 37.500 38.000 -0.826 0.000 1.082 6 I HN -0.056 nan 8.210 nan 0.000 0.420 7 L N -0.461 120.650 121.223 -0.188 0.000 2.201 7 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 7 L C 2.600 179.478 176.870 0.012 0.000 1.105 7 L CA 0.983 55.766 54.840 -0.095 0.000 0.775 7 L CB -0.619 41.397 42.059 -0.072 0.000 0.913 7 L HN 0.293 nan 8.230 nan 0.000 0.440 8 Y N 1.054 121.282 120.300 -0.120 0.000 2.242 8 Y HA -0.216 4.334 4.550 -0.000 0.000 0.291 8 Y C 2.322 178.178 175.900 -0.073 0.000 1.137 8 Y CA 1.272 59.322 58.100 -0.083 0.000 1.181 8 Y CB -0.444 37.968 38.460 -0.079 0.000 0.989 8 Y HN 0.191 nan 8.280 nan 0.000 0.527 9 N N 0.329 118.959 118.700 -0.118 0.000 2.013 9 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 9 N C 2.023 177.473 175.510 -0.101 0.000 1.051 9 N CA 2.357 55.296 53.050 -0.185 0.000 0.851 9 N CB -0.550 37.844 38.487 -0.155 0.000 1.044 9 N HN 0.391 nan 8.380 nan 0.000 0.422 10 I N 0.175 120.707 120.570 -0.064 0.000 2.142 10 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 10 I C 2.554 178.678 176.117 0.012 0.000 1.078 10 I CA 0.868 62.162 61.300 -0.011 0.000 1.343 10 I CB -0.236 37.758 38.000 -0.010 0.000 1.046 10 I HN 0.196 nan 8.210 nan 0.000 0.405 11 R N 0.448 120.958 120.500 0.017 0.000 2.091 11 R HA -0.250 4.090 4.340 -0.000 0.000 0.238 11 R C 2.252 178.577 176.300 0.040 0.000 1.136 11 R CA 1.817 57.939 56.100 0.036 0.000 0.959 11 R CB -0.036 30.293 30.300 0.048 0.000 0.856 11 R HN 0.283 nan 8.270 nan 0.000 0.437 12 Q N -1.221 118.596 119.800 0.029 0.000 2.250 12 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 12 Q C 1.489 177.481 176.000 -0.014 0.000 0.941 12 Q CA 1.753 57.565 55.803 0.015 0.000 0.872 12 Q CB 0.667 29.397 28.738 -0.013 0.000 0.965 12 Q HN 0.493 nan 8.270 nan 0.000 0.480 13 T N -3.885 110.651 114.554 -0.029 0.000 2.985 13 T HA 0.247 4.597 4.350 -0.000 0.000 0.254 13 T C 0.771 175.479 174.700 0.013 0.000 1.021 13 T CA 0.110 62.197 62.100 -0.021 0.000 0.957 13 T CB 0.304 69.142 68.868 -0.050 0.000 1.047 13 T HN 0.080 nan 8.240 nan 0.000 0.511 14 S N 1.372 117.091 115.700 0.033 0.000 2.585 14 S HA 0.532 5.002 4.470 -0.000 0.000 0.277 14 S C -0.455 174.193 174.600 0.081 0.000 1.241 14 S CA -0.901 57.339 58.200 0.066 0.000 1.041 14 S CB 0.610 63.864 63.200 0.091 0.000 0.987 14 S HN 0.396 nan 8.310 nan 0.000 0.512 15 R N 3.731 124.294 120.500 0.106 0.000 2.371 15 R HA 0.293 4.633 4.340 -0.000 0.000 0.312 15 R C -2.168 174.241 176.300 0.183 0.000 0.980 15 R CA -1.981 54.187 56.100 0.114 0.000 0.867 15 R CB 1.334 31.688 30.300 0.089 0.000 1.163 15 R HN 0.470 nan 8.270 nan 0.000 0.492 16 P HA -0.215 nan 4.420 nan 0.000 0.217 16 P C 0.119 177.556 177.300 0.228 0.000 1.158 16 P CA 1.501 64.699 63.100 0.163 0.000 0.887 16 P CB 0.252 32.000 31.700 0.079 0.000 0.792 17 D N -0.445 120.083 120.400 0.213 0.000 2.483 17 D HA 0.280 4.920 4.640 -0.000 0.000 0.281 17 D C -1.258 175.204 176.300 0.271 0.000 1.174 17 D CA -0.191 53.984 54.000 0.292 0.000 0.938 17 D CB 0.147 41.053 40.800 0.177 0.000 1.002 17 D HN -0.226 nan 8.370 nan 0.000 0.501 18 V N 4.575 124.686 119.914 0.328 0.000 2.555 18 V HA 0.203 4.323 4.120 -0.000 0.000 0.283 18 V C 0.373 176.381 176.094 -0.143 0.000 1.020 18 V CA -0.891 61.477 62.300 0.115 0.000 0.883 18 V CB 1.834 33.689 31.823 0.053 0.000 1.030 18 V HN 0.389 nan 8.190 nan 0.000 0.448 19 I N 7.332 127.720 120.570 -0.302 0.000 2.752 19 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 19 I C -1.740 173.914 176.117 -0.771 0.000 1.180 19 I CA -0.992 59.681 61.300 -1.045 0.000 1.404 19 I CB 1.171 38.804 38.000 -0.612 0.000 1.389 19 I HN 0.436 nan 8.210 nan 0.000 0.549 20 P HA -0.024 nan 4.420 nan 0.000 0.257 20 P C -0.467 176.634 177.300 -0.333 0.000 1.359 20 P CA 0.183 63.023 63.100 -0.434 0.000 1.239 20 P CB -0.191 31.311 31.700 -0.331 0.000 1.549 21 T N 2.942 117.349 114.554 -0.244 0.000 2.869 21 T HA 0.190 4.540 4.350 -0.000 0.000 0.295 21 T C -0.148 174.487 174.700 -0.108 0.000 0.987 21 T CA -0.288 61.712 62.100 -0.167 0.000 1.109 21 T CB 0.173 68.966 68.868 -0.125 0.000 0.932 21 T HN 0.222 nan 8.240 nan 0.000 0.518 22 Q N 3.542 123.291 119.800 -0.086 0.000 2.413 22 Q HA 0.388 4.728 4.340 -0.000 0.000 0.258 22 Q C -0.457 175.517 176.000 -0.045 0.000 1.037 22 Q CA -0.805 54.965 55.803 -0.055 0.000 0.764 22 Q CB 1.055 29.766 28.738 -0.044 0.000 1.217 22 Q HN 0.622 nan 8.270 nan 0.000 0.490 23 R N 2.020 122.498 120.500 -0.037 0.000 3.097 23 R HA -0.223 4.117 4.340 -0.000 0.000 0.253 23 R C -0.144 176.143 176.300 -0.022 0.000 0.766 23 R CA 1.067 57.150 56.100 -0.027 0.000 1.062 23 R CB -0.404 29.884 30.300 -0.020 0.000 0.935 23 R HN 0.684 nan 8.270 nan 0.000 0.388 24 D N -0.063 120.327 120.400 -0.017 0.000 3.006 24 D HA -0.234 4.406 4.640 -0.000 0.000 0.208 24 D C -0.487 175.805 176.300 -0.013 0.000 1.116 24 D CA 1.593 55.589 54.000 -0.007 0.000 0.998 24 D CB -0.310 40.488 40.800 -0.003 0.000 1.124 24 D HN 0.513 nan 8.370 nan 0.000 0.413 25 R N 0.415 120.899 120.500 -0.027 0.000 2.295 25 R HA 0.372 4.712 4.340 -0.000 0.000 0.324 25 R C -2.137 174.133 176.300 -0.051 0.000 0.968 25 R CA -1.656 54.424 56.100 -0.033 0.000 0.837 25 R CB 1.463 31.745 30.300 -0.029 0.000 1.133 25 R HN 0.023 nan 8.270 nan 0.000 0.450 26 P HA 0.004 nan 4.420 nan 0.000 0.285 26 P C -0.580 176.672 177.300 -0.082 0.000 1.282 26 P CA -0.293 62.759 63.100 -0.079 0.000 0.778 26 P CB 0.516 32.167 31.700 -0.082 0.000 1.222 27 V N -0.070 119.784 119.914 -0.099 0.000 2.370 27 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 27 V C 0.662 176.763 176.094 0.012 0.000 1.029 27 V CA -0.737 61.517 62.300 -0.077 0.000 0.870 27 V CB 0.428 32.135 31.823 -0.193 0.000 0.984 27 V HN 0.643 nan 8.190 nan 0.000 0.451 28 A N 5.888 128.742 122.820 0.057 0.000 2.545 28 A HA 0.491 4.811 4.320 -0.000 0.000 0.297 28 A C -0.108 177.578 177.584 0.170 0.000 1.340 28 A CA -0.093 51.997 52.037 0.087 0.000 1.016 28 A CB -0.328 18.716 19.000 0.073 0.000 1.122 28 A HN 0.659 nan 8.150 nan 0.000 0.537 29 V N 3.537 123.548 119.914 0.162 0.000 2.407 29 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 29 V C 0.552 176.756 176.094 0.183 0.000 1.037 29 V CA -0.058 62.382 62.300 0.234 0.000 0.900 29 V CB 1.435 33.372 31.823 0.190 0.000 0.983 29 V HN 0.928 nan 8.190 nan 0.000 0.459 30 S N 4.781 120.607 115.700 0.210 0.000 2.498 30 S HA 0.752 5.222 4.470 -0.000 0.000 0.324 30 S C -0.751 173.941 174.600 0.153 0.000 1.071 30 S CA -0.625 57.661 58.200 0.144 0.000 1.113 30 S CB 1.230 64.498 63.200 0.113 0.000 0.976 30 S HN 0.372 nan 8.310 nan 0.000 0.462 31 V N 2.350 122.334 119.914 0.117 0.000 2.850 31 V HA 0.940 5.060 4.120 -0.000 0.000 0.315 31 V C 0.195 176.326 176.094 0.063 0.000 1.064 31 V CA -0.615 61.747 62.300 0.104 0.000 0.979 31 V CB 1.709 33.587 31.823 0.092 0.000 1.039 31 V HN 1.060 nan 8.190 nan 0.000 0.452 32 S N 2.521 118.251 115.700 0.050 0.000 2.542 32 S HA 0.600 5.070 4.470 -0.000 0.000 0.276 32 S C -1.746 172.842 174.600 -0.021 0.000 1.148 32 S CA -0.713 57.494 58.200 0.012 0.000 0.886 32 S CB 1.348 64.566 63.200 0.030 0.000 1.109 32 S HN 0.602 nan 8.310 nan 0.000 0.458 33 L N 3.858 125.003 121.223 -0.130 0.000 2.265 33 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 33 L C -0.216 176.479 176.870 -0.292 0.000 1.033 33 L CA -0.756 53.898 54.840 -0.311 0.000 0.814 33 L CB 1.464 43.069 42.059 -0.755 0.000 1.203 33 L HN 0.598 nan 8.230 nan 0.000 0.423 34 K N 4.618 124.918 120.400 -0.168 0.000 2.316 34 K HA 0.395 4.715 4.320 -0.000 0.000 0.267 34 K C -0.742 175.754 176.600 -0.173 0.000 1.025 34 K CA -0.379 55.831 56.287 -0.129 0.000 0.896 34 K CB 1.240 33.689 32.500 -0.085 0.000 1.124 34 K HN 0.260 nan 8.250 nan 0.000 0.451 35 F N 3.627 123.595 119.950 0.030 0.000 2.438 35 F HA 0.102 4.629 4.527 -0.000 0.000 0.356 35 F C 1.740 177.686 175.800 0.242 0.000 1.099 35 F CA -0.330 57.751 58.000 0.136 0.000 1.185 35 F CB 0.642 39.674 39.000 0.053 0.000 1.115 35 F HN 0.366 nan 8.300 nan 0.000 0.526 36 I N 1.598 122.375 120.570 0.346 0.000 2.685 36 I HA 0.056 4.226 4.170 -0.000 0.000 0.251 36 I C 0.308 176.374 176.117 -0.085 0.000 1.102 36 I CA 0.846 62.194 61.300 0.080 0.000 1.442 36 I CB -0.270 37.660 38.000 -0.116 0.000 1.194 36 I HN 0.478 nan 8.210 nan 0.000 0.448 37 N N 0.541 119.321 118.700 0.134 0.000 2.493 37 N HA 0.333 5.073 4.740 -0.000 0.000 0.279 37 N C -1.393 174.278 175.510 0.268 0.000 1.082 37 N CA -0.288 52.739 53.050 -0.037 0.000 0.963 37 N CB 2.245 40.682 38.487 -0.084 0.000 1.627 37 N HN -0.083 nan 8.380 nan 0.000 0.499 38 I N 4.599 125.397 120.570 0.381 0.000 2.304 38 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 38 I C 1.191 177.474 176.117 0.277 0.000 1.018 38 I CA -0.296 61.151 61.300 0.245 0.000 1.260 38 I CB 1.263 39.314 38.000 0.085 0.000 1.390 38 I HN 0.472 nan 8.210 nan 0.000 0.475 39 L N 5.100 126.435 121.223 0.187 0.000 2.327 39 L HA 0.237 4.577 4.340 -0.000 0.000 0.192 39 L C 0.788 177.798 176.870 0.234 0.000 1.158 39 L CA 0.455 55.411 54.840 0.193 0.000 0.813 39 L CB 0.136 42.269 42.059 0.124 0.000 1.021 39 L HN 0.526 nan 8.230 nan 0.000 0.481 40 E N 0.081 120.370 120.200 0.149 0.000 2.166 40 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 40 E C -1.507 175.149 176.600 0.094 0.000 0.941 40 E CA -0.364 56.120 56.400 0.141 0.000 0.784 40 E CB 2.424 32.176 29.700 0.088 0.000 1.115 40 E HN -0.117 nan 8.360 nan 0.000 0.399 41 V N 3.421 123.416 119.914 0.135 0.000 2.709 41 V HA 0.352 4.472 4.120 -0.000 0.000 0.308 41 V C -0.645 175.513 176.094 0.107 0.000 1.062 41 V CA -0.960 61.377 62.300 0.063 0.000 0.901 41 V CB 2.024 33.816 31.823 -0.052 0.000 1.003 41 V HN 0.565 nan 8.190 nan 0.000 0.425 42 N N 2.101 120.847 118.700 0.076 0.000 2.648 42 N HA 0.220 4.960 4.740 -0.000 0.000 0.261 42 N C 0.641 176.186 175.510 0.060 0.000 1.138 42 N CA -0.341 52.752 53.050 0.071 0.000 0.804 42 N CB 1.468 39.990 38.487 0.059 0.000 1.237 42 N HN 0.776 nan 8.380 nan 0.000 0.532 43 E N 2.706 122.942 120.200 0.060 0.000 2.187 43 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 43 E C 1.143 177.764 176.600 0.034 0.000 1.004 43 E CA 1.134 57.559 56.400 0.042 0.000 0.813 43 E CB 0.218 29.939 29.700 0.035 0.000 0.736 43 E HN 0.588 nan 8.360 nan 0.000 0.468 44 I N 0.306 120.898 120.570 0.037 0.000 2.406 44 I HA -0.137 4.033 4.170 -0.000 0.000 0.249 44 I C 2.285 178.420 176.117 0.030 0.000 1.122 44 I CA 1.473 62.791 61.300 0.030 0.000 1.431 44 I CB -1.015 37.003 38.000 0.029 0.000 1.087 44 I HN 0.199 nan 8.210 nan 0.000 0.424 45 T N -3.120 111.455 114.554 0.035 0.000 3.092 45 T HA 0.177 4.527 4.350 -0.000 0.000 0.258 45 T C 0.614 175.338 174.700 0.040 0.000 1.031 45 T CA -0.393 61.728 62.100 0.034 0.000 0.925 45 T CB -0.710 68.177 68.868 0.033 0.000 1.036 45 T HN 0.296 nan 8.240 nan 0.000 0.544 46 N N 2.031 120.756 118.700 0.042 0.000 2.689 46 N HA -0.154 4.586 4.740 -0.000 0.000 0.263 46 N C -1.015 174.531 175.510 0.060 0.000 0.987 46 N CA 0.526 53.606 53.050 0.050 0.000 0.782 46 N CB -0.481 38.033 38.487 0.045 0.000 0.903 46 N HN 0.705 nan 8.380 nan 0.000 0.547 47 E N 0.452 120.686 120.200 0.058 0.000 2.199 47 E HA 0.467 4.817 4.350 -0.000 0.000 0.265 47 E C -0.802 175.830 176.600 0.053 0.000 0.882 47 E CA -0.646 55.788 56.400 0.058 0.000 0.759 47 E CB 2.274 32.000 29.700 0.043 0.000 1.148 47 E HN -0.050 nan 8.360 nan 0.000 0.412 48 V N 2.904 122.856 119.914 0.062 0.000 2.604 48 V HA 0.275 4.395 4.120 -0.000 0.000 0.305 48 V C -0.529 175.593 176.094 0.047 0.000 1.043 48 V CA -0.783 61.535 62.300 0.030 0.000 0.888 48 V CB 2.071 33.891 31.823 -0.005 0.000 0.995 48 V HN 0.656 nan 8.190 nan 0.000 0.429 49 D N 2.370 122.789 120.400 0.032 0.000 2.256 49 D HA 0.632 5.272 4.640 -0.000 0.000 0.240 49 D C -1.144 175.214 176.300 0.096 0.000 1.062 49 D CA 0.123 54.151 54.000 0.048 0.000 0.832 49 D CB 2.118 42.942 40.800 0.040 0.000 1.135 49 D HN 0.345 nan 8.370 nan 0.000 0.484 50 V N 3.188 123.210 119.914 0.179 0.000 3.159 50 V HA 0.625 4.745 4.120 -0.000 0.000 0.308 50 V C -1.330 174.974 176.094 0.349 0.000 1.190 50 V CA -0.480 62.001 62.300 0.301 0.000 1.037 50 V CB 2.551 34.644 31.823 0.451 0.000 1.060 50 V HN 0.322 nan 8.190 nan 0.000 0.437 51 V N 4.675 124.828 119.914 0.398 0.000 2.668 51 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 51 V C -0.951 175.351 176.094 0.346 0.000 1.071 51 V CA -0.481 61.970 62.300 0.252 0.000 0.894 51 V CB 1.387 33.300 31.823 0.149 0.000 1.008 51 V HN 0.926 nan 8.190 nan 0.000 0.425 52 F N 1.349 121.401 119.950 0.169 0.000 2.686 52 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 52 F C -2.042 173.890 175.800 0.220 0.000 1.128 52 F CA -1.323 56.690 58.000 0.022 0.000 0.946 52 F CB 1.374 40.203 39.000 -0.286 0.000 1.336 52 F HN 0.341 nan 8.300 nan 0.000 0.457 53 W N 2.442 123.778 121.300 0.061 0.000 2.291 53 W HA 0.431 5.091 4.660 -0.000 0.000 0.312 53 W C 0.063 176.633 176.519 0.085 0.000 1.061 53 W CA -1.073 56.258 57.345 -0.022 0.000 1.296 53 W CB 1.213 30.651 29.460 -0.036 0.000 1.223 53 W HN 0.732 nan 8.180 nan 0.000 0.421 54 Q N 2.693 122.650 119.800 0.262 0.000 3.159 54 Q HA -0.036 4.304 4.340 -0.000 0.000 0.280 54 Q C 0.732 176.792 176.000 0.101 0.000 1.403 54 Q CA -0.006 55.929 55.803 0.220 0.000 0.957 54 Q CB 0.065 28.910 28.738 0.179 0.000 1.729 54 Q HN 0.411 nan 8.270 nan 0.000 0.551 55 Q N 1.996 121.876 119.800 0.133 0.000 2.348 55 Q HA -0.044 4.296 4.340 -0.000 0.000 0.280 55 Q C -1.025 175.041 176.000 0.110 0.000 1.239 55 Q CA 0.548 56.417 55.803 0.111 0.000 0.967 55 Q CB 0.208 29.017 28.738 0.119 0.000 1.307 55 Q HN 0.346 nan 8.270 nan 0.000 0.441 56 T N 2.735 117.366 114.554 0.127 0.000 2.912 56 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 56 T C -0.653 174.195 174.700 0.247 0.000 1.030 56 T CA -0.566 61.688 62.100 0.257 0.000 1.020 56 T CB 2.016 71.098 68.868 0.357 0.000 1.056 56 T HN 0.420 nan 8.240 nan 0.000 0.480 57 T N 1.810 116.599 114.554 0.391 0.000 3.047 57 T HA 0.619 4.969 4.350 -0.000 0.000 0.340 57 T C -1.787 173.186 174.700 0.455 0.000 1.421 57 T CA -0.948 61.238 62.100 0.143 0.000 1.090 57 T CB 1.032 69.951 68.868 0.084 0.000 1.292 57 T HN 0.847 nan 8.240 nan 0.000 0.480 58 W N -0.035 121.336 121.300 0.119 0.000 2.895 58 W HA 0.768 5.428 4.660 -0.000 0.000 0.377 58 W C -1.354 175.215 176.519 0.083 0.000 1.191 58 W CA -0.964 56.449 57.345 0.114 0.000 1.179 58 W CB 0.891 30.459 29.460 0.181 0.000 1.469 58 W HN 0.526 nan 8.180 nan 0.000 0.577 59 S N 1.493 117.393 115.700 0.334 0.000 2.601 59 S HA 0.250 4.720 4.470 -0.000 0.000 0.312 59 S C -1.503 173.222 174.600 0.209 0.000 1.107 59 S CA -0.312 57.990 58.200 0.169 0.000 1.129 59 S CB -0.120 63.137 63.200 0.095 0.000 0.982 59 S HN 0.394 nan 8.310 nan 0.000 0.469 60 D N 2.967 123.493 120.400 0.211 0.000 2.427 60 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 60 D C 0.917 177.272 176.300 0.090 0.000 1.076 60 D CA -0.440 53.658 54.000 0.165 0.000 0.849 60 D CB 0.839 41.791 40.800 0.254 0.000 1.052 60 D HN 0.413 nan 8.370 nan 0.000 0.515 61 R N 1.105 121.634 120.500 0.048 0.000 2.200 61 R HA -0.033 4.307 4.340 -0.000 0.000 0.208 61 R C 2.044 178.366 176.300 0.037 0.000 1.033 61 R CA 1.105 57.222 56.100 0.028 0.000 1.000 61 R CB 0.243 30.547 30.300 0.007 0.000 0.906 61 R HN 0.532 nan 8.270 nan 0.000 0.462 62 T N -0.732 113.847 114.554 0.042 0.000 2.788 62 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 62 T C 1.872 176.619 174.700 0.078 0.000 1.044 62 T CA 0.953 63.081 62.100 0.045 0.000 1.139 62 T CB -0.220 68.667 68.868 0.032 0.000 0.867 62 T HN 0.126 nan 8.240 nan 0.000 0.454 63 L N 1.670 122.959 121.223 0.111 0.000 2.013 63 L HA 0.077 4.417 4.340 -0.000 0.000 0.212 63 L C 2.192 179.215 176.870 0.256 0.000 1.073 63 L CA 0.657 55.600 54.840 0.172 0.000 0.753 63 L CB -1.401 40.781 42.059 0.205 0.000 0.890 63 L HN 0.424 nan 8.230 nan 0.000 0.432 64 A N -0.033 122.893 122.820 0.177 0.000 2.642 64 A HA 0.006 4.326 4.320 -0.000 0.000 0.228 64 A C -0.309 177.425 177.584 0.251 0.000 1.045 64 A CA 0.925 53.031 52.037 0.115 0.000 0.760 64 A CB -0.439 18.556 19.000 -0.008 0.000 0.958 64 A HN 0.484 nan 8.150 nan 0.000 0.505 65 W N 0.684 121.983 121.300 -0.000 0.000 3.038 65 W HA 0.552 5.212 4.660 -0.000 0.000 0.347 65 W C -0.642 175.882 176.519 0.009 0.000 1.219 65 W CA -0.952 56.394 57.345 0.001 0.000 1.142 65 W CB 1.004 30.463 29.460 -0.002 0.000 1.484 65 W HN 0.622 nan 8.180 nan 0.000 0.586 66 N N 1.747 120.583 118.700 0.227 0.000 2.439 66 N HA 0.067 4.807 4.740 -0.000 0.000 0.243 66 N C 0.638 176.262 175.510 0.189 0.000 1.088 66 N CA 0.436 53.560 53.050 0.125 0.000 0.940 66 N CB 0.936 39.507 38.487 0.141 0.000 1.180 66 N HN 0.587 nan 8.380 nan 0.000 0.505 67 S N 1.007 116.715 115.700 0.014 0.000 2.575 67 S HA -0.061 4.409 4.470 -0.000 0.000 0.215 67 S C 1.834 176.507 174.600 0.121 0.000 0.966 67 S CA 0.139 58.379 58.200 0.067 0.000 0.911 67 S CB 0.011 63.117 63.200 -0.156 0.000 0.780 67 S HN 0.562 nan 8.310 nan 0.000 0.514 68 S N 3.109 118.893 115.700 0.140 0.000 2.389 68 S HA -0.262 4.208 4.470 -0.000 0.000 0.229 68 S C 1.241 175.959 174.600 0.197 0.000 1.048 68 S CA 1.582 59.857 58.200 0.126 0.000 1.117 68 S CB -1.227 62.018 63.200 0.076 0.000 1.020 68 S HN 0.917 nan 8.310 nan 0.000 0.430 69 H N 0.032 119.129 119.070 0.045 0.000 2.507 69 H HA 0.823 5.379 4.556 -0.000 0.000 0.271 69 H C -0.356 175.011 175.328 0.065 0.000 1.224 69 H CA -1.120 54.955 56.048 0.045 0.000 1.000 69 H CB -0.776 29.006 29.762 0.034 0.000 1.663 69 H HN 0.235 nan 8.280 nan 0.000 0.548 70 S N 0.664 116.467 115.700 0.171 0.000 2.625 70 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 70 S C -2.874 171.838 174.600 0.187 0.000 1.161 70 S CA -1.262 57.025 58.200 0.146 0.000 0.820 70 S CB 1.752 65.060 63.200 0.179 0.000 1.137 70 S HN 0.146 nan 8.310 nan 0.000 0.470 71 P HA 0.254 nan 4.420 nan 0.000 0.271 71 P C -0.270 177.215 177.300 0.308 0.000 1.220 71 P CA -0.055 63.165 63.100 0.201 0.000 0.768 71 P CB 0.350 32.140 31.700 0.150 0.000 0.848 72 D N 1.564 122.068 120.400 0.173 0.000 2.149 72 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 72 D C 0.429 176.813 176.300 0.139 0.000 0.972 72 D CA 1.469 55.521 54.000 0.087 0.000 0.835 72 D CB 0.243 41.053 40.800 0.017 0.000 0.966 72 D HN 0.508 nan 8.370 nan 0.000 0.476 73 Q N -0.027 119.889 119.800 0.192 0.000 2.347 73 Q HA 0.505 4.845 4.340 -0.000 0.000 0.271 73 Q C -1.059 175.063 176.000 0.203 0.000 1.064 73 Q CA -0.672 55.249 55.803 0.196 0.000 0.800 73 Q CB 3.389 32.176 28.738 0.083 0.000 1.304 73 Q HN -0.092 nan 8.270 nan 0.000 0.438 74 V N -1.210 118.830 119.914 0.211 0.000 3.102 74 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 74 V C -0.624 175.495 176.094 0.042 0.000 1.135 74 V CA -0.971 61.375 62.300 0.077 0.000 1.022 74 V CB 2.171 33.979 31.823 -0.024 0.000 1.056 74 V HN 0.694 nan 8.190 nan 0.000 0.436 75 S N 1.041 116.740 115.700 -0.002 0.000 2.474 75 S HA 0.745 5.215 4.470 -0.000 0.000 0.321 75 S C -0.328 174.250 174.600 -0.038 0.000 1.080 75 S CA -0.543 57.644 58.200 -0.021 0.000 1.106 75 S CB 1.278 64.460 63.200 -0.029 0.000 0.984 75 S HN 0.690 nan 8.310 nan 0.000 0.464 76 V N 4.182 124.070 119.914 -0.042 0.000 2.850 76 V HA 0.527 4.647 4.120 -0.000 0.000 0.315 76 V C -2.383 173.666 176.094 -0.076 0.000 1.064 76 V CA -2.428 59.844 62.300 -0.048 0.000 0.979 76 V CB 1.341 33.149 31.823 -0.024 0.000 1.039 76 V HN 0.556 nan 8.190 nan 0.000 0.452 77 P HA 0.327 nan 4.420 nan 0.000 0.277 77 P C 0.700 177.928 177.300 -0.120 0.000 1.240 77 P CA -0.406 62.635 63.100 -0.098 0.000 0.798 77 P CB 0.656 32.317 31.700 -0.065 0.000 0.979 78 I N 0.475 120.929 120.570 -0.192 0.000 2.394 78 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 78 I C 1.833 177.898 176.117 -0.087 0.000 1.136 78 I CA 1.662 62.834 61.300 -0.214 0.000 1.425 78 I CB -1.897 35.909 38.000 -0.323 0.000 1.079 78 I HN 0.295 nan 8.210 nan 0.000 0.425 79 S N 0.202 115.863 115.700 -0.065 0.000 2.419 79 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 79 S C 1.840 176.438 174.600 -0.004 0.000 1.016 79 S CA 1.210 59.392 58.200 -0.030 0.000 0.974 79 S CB -0.361 62.823 63.200 -0.026 0.000 0.786 79 S HN 0.396 nan 8.310 nan 0.000 0.492 80 S N 0.463 116.164 115.700 0.002 0.000 2.540 80 S HA 0.440 4.910 4.470 -0.000 0.000 0.218 80 S C 0.268 174.907 174.600 0.066 0.000 0.977 80 S CA -0.241 57.976 58.200 0.028 0.000 0.918 80 S CB 0.059 63.269 63.200 0.017 0.000 0.806 80 S HN 0.299 nan 8.310 nan 0.000 0.496 81 L N -0.282 120.991 121.223 0.082 0.000 2.286 81 L HA 0.576 4.916 4.340 -0.000 0.000 0.265 81 L C -0.630 176.373 176.870 0.222 0.000 1.012 81 L CA -1.060 53.884 54.840 0.174 0.000 0.818 81 L CB 1.219 43.399 42.059 0.201 0.000 1.337 81 L HN 0.336 nan 8.230 nan 0.000 0.438 82 W N 1.341 122.723 121.300 0.137 0.000 2.251 82 W HA 0.557 5.217 4.660 -0.000 0.000 0.329 82 W C -1.104 175.479 176.519 0.106 0.000 1.234 82 W CA -0.108 57.293 57.345 0.094 0.000 1.228 82 W CB 0.908 30.402 29.460 0.056 0.000 1.135 82 W HN 0.049 nan 8.180 nan 0.000 0.576 83 V N 6.359 125.650 119.914 -1.038 0.000 2.925 83 V HA 0.389 4.509 4.120 -0.000 0.000 0.311 83 V C -2.145 172.834 176.094 -1.859 0.000 1.104 83 V CA -2.391 59.298 62.300 -1.018 0.000 0.954 83 V CB 1.783 33.363 31.823 -0.406 0.000 1.022 83 V HN 0.458 nan 8.190 nan 0.000 0.427 84 P HA 0.140 nan 4.420 nan 0.000 0.268 84 P C -0.344 176.713 177.300 -0.405 0.000 1.204 84 P CA -0.056 62.591 63.100 -0.754 0.000 0.768 84 P CB 0.345 31.790 31.700 -0.425 0.000 0.842 85 D N 3.937 124.234 120.400 -0.173 0.000 3.008 85 D HA 0.024 4.664 4.640 -0.000 0.000 0.242 85 D C -0.003 176.326 176.300 0.047 0.000 1.222 85 D CA -0.019 53.954 54.000 -0.044 0.000 0.883 85 D CB -0.450 40.382 40.800 0.052 0.000 1.110 85 D HN 0.266 nan 8.370 nan 0.000 0.455 86 L N 0.362 121.598 121.223 0.022 0.000 2.464 86 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 86 L C 0.468 177.397 176.870 0.099 0.000 1.199 86 L CA -0.198 54.700 54.840 0.096 0.000 0.818 86 L CB 0.910 43.016 42.059 0.078 0.000 1.102 86 L HN 0.327 nan 8.230 nan 0.000 0.473 87 A N 1.879 124.801 122.820 0.169 0.000 2.555 87 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 87 A C -0.802 176.929 177.584 0.245 0.000 1.060 87 A CA -0.437 51.675 52.037 0.126 0.000 0.710 87 A CB 1.231 20.236 19.000 0.007 0.000 1.282 87 A HN 0.715 nan 8.150 nan 0.000 0.399 88 A N 1.711 124.663 122.820 0.220 0.000 2.410 88 A HA 0.510 4.830 4.320 -0.000 0.000 0.292 88 A C 0.393 178.171 177.584 0.323 0.000 1.232 88 A CA -0.148 52.062 52.037 0.289 0.000 0.893 88 A CB -0.575 18.653 19.000 0.380 0.000 1.131 88 A HN 0.881 nan 8.150 nan 0.000 0.530 89 Y N 2.364 122.764 120.300 0.166 0.000 2.128 89 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 89 Y C 1.679 177.680 175.900 0.169 0.000 1.154 89 Y CA 2.391 60.622 58.100 0.218 0.000 1.149 89 Y CB -0.259 38.320 38.460 0.200 0.000 0.976 89 Y HN 0.838 nan 8.280 nan 0.000 0.505 90 N N 0.143 119.031 118.700 0.314 0.000 2.802 90 N HA 0.346 5.086 4.740 -0.000 0.000 0.288 90 N C -0.561 175.159 175.510 0.350 0.000 1.268 90 N CA 0.235 53.434 53.050 0.249 0.000 1.035 90 N CB -0.247 38.343 38.487 0.172 0.000 1.353 90 N HN 0.106 nan 8.380 nan 0.000 0.522 91 A N -0.106 122.909 122.820 0.325 0.000 2.327 91 A HA 0.533 4.853 4.320 -0.000 0.000 0.283 91 A C 0.821 178.468 177.584 0.104 0.000 1.127 91 A CA -0.697 51.527 52.037 0.312 0.000 0.810 91 A CB 0.388 19.520 19.000 0.219 0.000 1.066 91 A HN 0.373 nan 8.150 nan 0.000 0.492 92 I N 0.925 121.492 120.570 -0.006 0.000 2.685 92 I HA 0.023 4.193 4.170 -0.000 0.000 0.251 92 I C 1.404 177.473 176.117 -0.081 0.000 1.102 92 I CA 1.119 62.398 61.300 -0.037 0.000 1.442 92 I CB 0.171 38.144 38.000 -0.045 0.000 1.194 92 I HN 0.719 nan 8.210 nan 0.000 0.448 93 S N 1.220 116.831 115.700 -0.149 0.000 2.704 93 S HA 0.382 4.852 4.470 -0.000 0.000 0.305 93 S C -0.224 174.299 174.600 -0.128 0.000 1.107 93 S CA -0.888 57.235 58.200 -0.129 0.000 0.993 93 S CB 1.589 64.710 63.200 -0.131 0.000 1.110 93 S HN 0.195 nan 8.310 nan 0.000 0.534 94 K N 0.133 120.474 120.400 -0.098 0.000 2.187 94 K HA 0.370 4.690 4.320 -0.000 0.000 0.247 94 K C -2.757 173.795 176.600 -0.079 0.000 1.019 94 K CA -1.306 54.930 56.287 -0.084 0.000 0.893 94 K CB -0.807 31.650 32.500 -0.072 0.000 1.025 94 K HN 0.344 nan 8.250 nan 0.000 0.500 95 P HA 0.136 nan 4.420 nan 0.000 0.281 95 P C -1.350 175.915 177.300 -0.058 0.000 1.286 95 P CA -0.037 63.032 63.100 -0.052 0.000 0.772 95 P CB 0.708 32.389 31.700 -0.032 0.000 0.862 96 E N 2.766 122.924 120.200 -0.071 0.000 2.014 96 E HA 0.224 4.574 4.350 -0.000 0.000 0.275 96 E C -0.650 175.911 176.600 -0.064 0.000 0.997 96 E CA -0.625 55.740 56.400 -0.059 0.000 0.804 96 E CB 0.456 30.124 29.700 -0.053 0.000 1.090 96 E HN 0.155 nan 8.360 nan 0.000 0.401 97 V N 6.575 126.460 119.914 -0.047 0.000 2.508 97 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 97 V C 1.233 177.305 176.094 -0.037 0.000 1.041 97 V CA 0.168 62.442 62.300 -0.043 0.000 1.016 97 V CB 0.939 32.756 31.823 -0.009 0.000 0.984 97 V HN 0.766 nan 8.190 nan 0.000 0.478 98 L N 3.413 124.608 121.223 -0.047 0.000 2.269 98 L HA 0.122 4.462 4.340 -0.000 0.000 0.200 98 L C 1.527 178.372 176.870 -0.042 0.000 1.069 98 L CA 0.557 55.376 54.840 -0.036 0.000 0.804 98 L CB -0.535 41.508 42.059 -0.027 0.000 0.987 98 L HN 0.786 nan 8.230 nan 0.000 0.468 99 T N -1.293 113.221 114.554 -0.067 0.000 2.788 99 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 99 T C -2.389 172.290 174.700 -0.036 0.000 1.007 99 T CA -1.417 60.639 62.100 -0.074 0.000 1.005 99 T CB 0.309 69.097 68.868 -0.132 0.000 1.012 99 T HN -0.127 nan 8.240 nan 0.000 0.530 100 P HA 0.202 nan 4.420 nan 0.000 0.268 100 P C -0.532 176.763 177.300 -0.008 0.000 1.205 100 P CA -0.262 62.822 63.100 -0.026 0.000 0.771 100 P CB 0.204 31.881 31.700 -0.039 0.000 0.858 101 Q N 2.136 121.930 119.800 -0.011 0.000 2.513 101 Q HA 0.253 4.593 4.340 -0.000 0.000 0.227 101 Q C -0.774 175.143 176.000 -0.139 0.000 1.257 101 Q CA 0.251 56.035 55.803 -0.032 0.000 0.915 101 Q CB -0.616 28.107 28.738 -0.026 0.000 1.507 101 Q HN 0.372 nan 8.270 nan 0.000 0.543 102 L N 0.828 121.955 121.223 -0.159 0.000 2.409 102 L HA 0.873 5.213 4.340 -0.000 0.000 0.262 102 L C -0.821 175.912 176.870 -0.227 0.000 0.992 102 L CA -1.112 53.617 54.840 -0.185 0.000 0.817 102 L CB 1.996 43.997 42.059 -0.097 0.000 1.350 102 L HN 0.308 nan 8.230 nan 0.000 0.411 103 A N 1.541 124.226 122.820 -0.226 0.000 2.374 103 A HA 0.850 5.170 4.320 -0.000 0.000 0.317 103 A C -0.886 176.645 177.584 -0.089 0.000 1.094 103 A CA -0.644 51.303 52.037 -0.150 0.000 0.765 103 A CB 1.747 20.630 19.000 -0.194 0.000 1.268 103 A HN 0.699 nan 8.150 nan 0.000 0.438 104 R N 0.547 121.006 120.500 -0.069 0.000 2.390 104 R HA 0.562 4.902 4.340 -0.000 0.000 0.291 104 R C -1.309 174.964 176.300 -0.045 0.000 1.070 104 R CA 0.180 56.255 56.100 -0.042 0.000 1.014 104 R CB 0.840 31.117 30.300 -0.037 0.000 1.007 104 R HN 0.446 nan 8.270 nan 0.000 0.466 105 V N 5.580 125.512 119.914 0.030 0.000 2.525 105 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 105 V C -0.445 175.751 176.094 0.170 0.000 1.034 105 V CA -0.887 61.460 62.300 0.078 0.000 0.863 105 V CB 1.852 33.762 31.823 0.145 0.000 0.999 105 V HN 0.570 nan 8.190 nan 0.000 0.423 106 V N 3.678 123.601 119.914 0.017 0.000 3.083 106 V HA 0.214 4.334 4.120 -0.000 0.000 0.306 106 V C 1.711 177.525 176.094 -0.465 0.000 1.077 106 V CA 0.541 62.769 62.300 -0.120 0.000 1.073 106 V CB 1.662 33.402 31.823 -0.139 0.000 1.081 106 V HN 1.057 nan 8.190 nan 0.000 0.474 107 S N 1.391 116.524 115.700 -0.946 0.000 2.399 107 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 107 S C 1.163 175.313 174.600 -0.751 0.000 1.022 107 S CA 1.414 58.628 58.200 -1.644 0.000 0.983 107 S CB -0.641 61.725 63.200 -1.389 0.000 0.803 107 S HN 0.979 nan 8.310 nan 0.000 0.480 108 D N 0.504 120.650 120.400 -0.424 0.000 2.363 108 D HA 0.294 4.934 4.640 -0.000 0.000 0.226 108 D C 1.342 177.555 176.300 -0.144 0.000 1.020 108 D CA 0.576 54.436 54.000 -0.234 0.000 0.892 108 D CB -0.777 39.923 40.800 -0.167 0.000 0.900 108 D HN 0.647 nan 8.370 nan 0.000 0.531 109 G N -0.016 108.702 108.800 -0.136 0.000 2.131 109 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.223 109 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.223 109 G C -0.149 174.732 174.900 -0.032 0.000 0.990 109 G CA 0.003 45.082 45.100 -0.035 0.000 0.671 109 G HN 0.566 nan 8.290 nan 0.000 0.521 110 E N -0.045 120.109 120.200 -0.077 0.000 2.266 110 E HA 0.597 4.947 4.350 -0.000 0.000 0.277 110 E C -0.144 176.357 176.600 -0.165 0.000 1.018 110 E CA -0.644 55.696 56.400 -0.101 0.000 0.840 110 E CB 1.380 31.026 29.700 -0.091 0.000 1.082 110 E HN 0.250 nan 8.360 nan 0.000 0.395 111 V N 5.717 125.432 119.914 -0.331 0.000 2.577 111 V HA 0.313 4.433 4.120 -0.000 0.000 0.303 111 V C -0.625 175.071 176.094 -0.663 0.000 1.042 111 V CA -0.773 61.199 62.300 -0.546 0.000 0.872 111 V CB 1.369 32.610 31.823 -0.971 0.000 0.998 111 V HN 0.607 nan 8.190 nan 0.000 0.423 112 L N 5.279 126.260 121.223 -0.403 0.000 2.384 112 L HA 0.494 4.834 4.340 -0.000 0.000 0.261 112 L C -1.218 175.582 176.870 -0.117 0.000 1.024 112 L CA -0.507 54.185 54.840 -0.246 0.000 0.899 112 L CB 0.889 42.875 42.059 -0.122 0.000 1.243 112 L HN 0.559 nan 8.230 nan 0.000 0.449 113 Y N 5.179 125.310 120.300 -0.282 0.000 2.342 113 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 113 Y C -0.527 175.383 175.900 0.018 0.000 0.965 113 Y CA -1.661 56.405 58.100 -0.058 0.000 1.159 113 Y CB 1.676 40.222 38.460 0.144 0.000 1.157 113 Y HN 0.536 nan 8.280 nan 0.000 0.486 114 M N 11.007 130.690 119.600 0.138 0.000 2.035 114 M HA 0.420 4.900 4.480 -0.000 0.000 0.286 114 M C -3.204 173.019 176.300 -0.130 0.000 0.907 114 M CA -1.582 53.687 55.300 -0.051 0.000 0.935 114 M CB 1.618 34.210 32.600 -0.013 0.000 1.557 114 M HN 0.355 nan 8.290 nan 0.000 0.426 115 P HA 0.343 nan 4.420 nan 0.000 0.285 115 P C -1.005 176.155 177.300 -0.233 0.000 1.269 115 P CA -0.398 62.571 63.100 -0.219 0.000 0.844 115 P CB 1.662 33.178 31.700 -0.306 0.000 1.094 116 S N 0.812 116.364 115.700 -0.245 0.000 2.525 116 S HA 0.598 5.068 4.470 -0.000 0.000 0.278 116 S C -0.263 174.242 174.600 -0.159 0.000 1.234 116 S CA -0.580 57.525 58.200 -0.158 0.000 1.058 116 S CB -0.512 62.586 63.200 -0.170 0.000 0.983 116 S HN 0.269 nan 8.310 nan 0.000 0.495 117 I N 3.606 124.018 120.570 -0.264 0.000 2.619 117 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 117 I C -0.258 175.651 176.117 -0.347 0.000 1.100 117 I CA -0.719 60.337 61.300 -0.406 0.000 1.043 117 I CB 2.260 39.817 38.000 -0.738 0.000 1.239 117 I HN 0.522 nan 8.210 nan 0.000 0.420 118 R N 5.542 125.936 120.500 -0.178 0.000 2.387 118 R HA 0.625 4.965 4.340 -0.000 0.000 0.314 118 R C -1.232 175.014 176.300 -0.091 0.000 0.958 118 R CA -0.332 55.718 56.100 -0.083 0.000 0.846 118 R CB 1.613 31.891 30.300 -0.037 0.000 1.147 118 R HN 0.721 nan 8.270 nan 0.000 0.447 119 Q N 2.989 122.749 119.800 -0.068 0.000 2.353 119 Q HA 0.339 4.679 4.340 -0.000 0.000 0.275 119 Q C -1.296 174.401 176.000 -0.505 0.000 1.029 119 Q CA -0.854 54.784 55.803 -0.274 0.000 0.848 119 Q CB 2.013 30.595 28.738 -0.261 0.000 1.390 119 Q HN 0.589 nan 8.270 nan 0.000 0.401 120 R N 1.555 121.725 120.500 -0.551 0.000 2.532 120 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 120 R C -0.947 174.931 176.300 -0.702 0.000 1.032 120 R CA -0.176 55.666 56.100 -0.431 0.000 1.089 120 R CB 0.967 31.157 30.300 -0.182 0.000 1.098 120 R HN 0.478 nan 8.270 nan 0.000 0.526 121 F N -0.908 119.076 119.950 0.056 0.000 2.604 121 F HA 0.157 4.684 4.527 -0.000 0.000 0.316 121 F C -0.107 175.714 175.800 0.035 0.000 1.136 121 F CA -0.795 57.236 58.000 0.052 0.000 0.989 121 F CB 2.376 41.410 39.000 0.056 0.000 1.258 121 F HN 0.304 nan 8.300 nan 0.000 0.451 122 S N 2.719 118.572 115.700 0.255 0.000 2.448 122 S HA 0.560 5.030 4.470 -0.000 0.000 0.279 122 S C -0.545 174.135 174.600 0.132 0.000 1.195 122 S CA -0.393 57.898 58.200 0.152 0.000 1.051 122 S CB 0.163 63.435 63.200 0.120 0.000 0.948 122 S HN 0.736 nan 8.310 nan 0.000 0.493 123 c N 2.668 121.326 118.600 0.098 0.000 3.320 123 c HA 0.511 5.081 4.570 -0.000 0.000 0.335 123 c C -0.909 173.213 174.090 0.053 0.000 1.430 123 c CA -1.068 55.299 56.329 0.063 0.000 1.271 123 c CB 0.882 43.417 42.510 0.043 0.000 1.609 123 c HN 0.581 nan 8.230 nan 0.000 0.457 124 D N 1.358 121.779 120.400 0.035 0.000 2.385 124 D HA 0.221 4.861 4.640 -0.000 0.000 0.260 124 D C 1.112 177.434 176.300 0.036 0.000 1.326 124 D CA 0.482 54.496 54.000 0.024 0.000 1.023 124 D CB 0.890 41.693 40.800 0.004 0.000 1.083 124 D HN 0.492 nan 8.370 nan 0.000 0.517 125 V N 2.198 122.136 119.914 0.041 0.000 3.506 125 V HA -0.079 4.041 4.120 -0.000 0.000 0.263 125 V C 1.230 177.309 176.094 -0.026 0.000 1.203 125 V CA 0.331 62.657 62.300 0.044 0.000 1.133 125 V CB -0.433 31.430 31.823 0.068 0.000 0.802 125 V HN 0.599 nan 8.190 nan 0.000 0.459 126 S N 2.110 117.797 115.700 -0.022 0.000 2.714 126 S HA 0.339 4.809 4.470 -0.000 0.000 0.318 126 S C 0.910 175.465 174.600 -0.076 0.000 1.219 126 S CA 0.590 58.768 58.200 -0.037 0.000 1.175 126 S CB -0.303 62.883 63.200 -0.023 0.000 0.961 126 S HN 1.386 nan 8.310 nan 0.000 0.518 127 G N 2.180 110.927 108.800 -0.089 0.000 2.468 127 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.143 127 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.143 127 G C 0.140 174.930 174.900 -0.184 0.000 1.065 127 G CA -0.252 44.780 45.100 -0.113 0.000 0.776 127 G HN 0.865 nan 8.290 nan 0.000 0.486 128 V N -0.167 119.644 119.914 -0.171 0.000 2.379 128 V HA 0.055 4.175 4.120 -0.000 0.000 0.243 128 V C 1.692 177.722 176.094 -0.107 0.000 1.035 128 V CA 2.036 64.196 62.300 -0.233 0.000 1.035 128 V CB -0.035 31.720 31.823 -0.113 0.000 0.673 128 V HN 0.517 nan 8.190 nan 0.000 0.457 129 D N 1.070 121.450 120.400 -0.033 0.000 2.845 129 D HA 0.169 4.809 4.640 -0.000 0.000 0.235 129 D C 0.014 176.297 176.300 -0.027 0.000 1.158 129 D CA 0.268 54.266 54.000 -0.003 0.000 0.990 129 D CB -0.420 40.392 40.800 0.019 0.000 1.094 129 D HN 0.477 nan 8.370 nan 0.000 0.486 130 T N -1.316 113.207 114.554 -0.052 0.000 2.865 130 T HA 0.254 4.604 4.350 -0.000 0.000 0.294 130 T C 0.975 175.646 174.700 -0.049 0.000 1.119 130 T CA -0.798 61.272 62.100 -0.051 0.000 1.007 130 T CB 1.745 70.572 68.868 -0.067 0.000 1.225 130 T HN -0.022 nan 8.240 nan 0.000 0.515 131 E N 0.734 120.910 120.200 -0.039 0.000 2.107 131 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 131 E C 2.236 178.807 176.600 -0.048 0.000 0.982 131 E CA 1.333 57.713 56.400 -0.034 0.000 0.809 131 E CB 0.017 29.702 29.700 -0.025 0.000 0.756 131 E HN 0.681 nan 8.360 nan 0.000 0.459 132 S N -0.164 115.502 115.700 -0.058 0.000 2.406 132 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 132 S C 1.205 175.743 174.600 -0.103 0.000 1.020 132 S CA 0.502 58.661 58.200 -0.067 0.000 0.965 132 S CB -0.267 62.897 63.200 -0.060 0.000 0.798 132 S HN 0.369 nan 8.310 nan 0.000 0.488 133 G N 0.998 109.716 108.800 -0.137 0.000 2.787 133 G HA2 0.265 4.225 3.960 -0.000 0.000 0.685 133 G HA3 0.265 4.225 3.960 -0.000 0.000 0.685 133 G C -0.170 174.559 174.900 -0.285 0.000 1.437 133 G CA -0.635 44.321 45.100 -0.240 0.000 0.872 133 G HN 1.311 nan 8.290 nan 0.000 0.566 134 A N 0.442 122.968 122.820 -0.490 0.000 2.388 134 A HA 0.758 5.078 4.320 -0.000 0.000 0.257 134 A C 0.788 178.213 177.584 -0.264 0.000 1.095 134 A CA 0.950 52.748 52.037 -0.399 0.000 0.791 134 A CB 0.480 19.169 19.000 -0.519 0.000 1.029 134 A HN 1.655 nan 8.150 nan 0.000 0.489 135 T N 1.614 116.103 114.554 -0.109 0.000 2.772 135 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 135 T C -0.666 174.036 174.700 0.004 0.000 0.994 135 T CA -0.243 61.834 62.100 -0.039 0.000 0.951 135 T CB 0.654 69.493 68.868 -0.048 0.000 0.933 135 T HN 0.715 nan 8.240 nan 0.000 0.447 136 c N 5.802 124.421 118.600 0.032 0.000 2.271 136 c HA 0.498 5.068 4.570 -0.000 0.000 0.323 136 c C 0.330 174.386 174.090 -0.058 0.000 1.245 136 c CA -0.895 55.444 56.329 0.016 0.000 1.548 136 c CB -0.739 41.797 42.510 0.043 0.000 2.214 136 c HN 0.859 nan 8.230 nan 0.000 0.477 137 R N 5.246 125.718 120.500 -0.046 0.000 2.308 137 R HA 0.597 4.937 4.340 -0.000 0.000 0.305 137 R C -0.788 175.449 176.300 -0.105 0.000 1.053 137 R CA -0.013 56.048 56.100 -0.065 0.000 0.957 137 R CB 0.891 31.166 30.300 -0.040 0.000 1.022 137 R HN 0.689 nan 8.270 nan 0.000 0.461 138 I N 2.970 123.449 120.570 -0.152 0.000 2.439 138 I HA 0.236 4.406 4.170 -0.000 0.000 0.283 138 I C -0.166 175.847 176.117 -0.172 0.000 1.023 138 I CA -0.610 60.542 61.300 -0.247 0.000 1.100 138 I CB 1.806 39.516 38.000 -0.483 0.000 1.238 138 I HN 0.340 nan 8.210 nan 0.000 0.445 139 K N 6.939 127.276 120.400 -0.106 0.000 2.205 139 K HA 0.670 4.990 4.320 -0.000 0.000 0.279 139 K C -1.022 175.573 176.600 -0.008 0.000 1.027 139 K CA -0.438 55.791 56.287 -0.097 0.000 0.932 139 K CB 1.788 34.206 32.500 -0.136 0.000 1.032 139 K HN 0.631 nan 8.250 nan 0.000 0.466 140 I N 1.046 121.609 120.570 -0.011 0.000 2.692 140 I HA 0.661 4.831 4.170 -0.000 0.000 0.293 140 I C -1.131 175.080 176.117 0.157 0.000 1.200 140 I CA -0.204 61.190 61.300 0.158 0.000 1.036 140 I CB 2.143 40.191 38.000 0.079 0.000 1.258 140 I HN 0.709 nan 8.210 nan 0.000 0.421 141 G N 3.208 112.240 108.800 0.387 0.000 2.523 141 G HA2 0.392 4.352 3.960 -0.000 0.000 0.291 141 G HA3 0.392 4.352 3.960 -0.000 0.000 0.291 141 G C -1.429 173.735 174.900 0.439 0.000 1.450 141 G CA -0.284 45.032 45.100 0.360 0.000 0.790 141 G HN 0.839 nan 8.290 nan 0.000 0.496 142 S N -0.441 115.453 115.700 0.324 0.000 2.558 142 S HA 0.054 4.524 4.470 -0.000 0.000 0.288 142 S C 1.001 175.779 174.600 0.297 0.000 1.318 142 S CA 0.262 58.638 58.200 0.293 0.000 1.056 142 S CB 0.326 63.701 63.200 0.292 0.000 0.853 142 S HN 0.633 nan 8.310 nan 0.000 0.505 143 W N 3.165 124.457 121.300 -0.013 0.000 2.481 143 W HA -0.073 4.587 4.660 -0.000 0.000 0.293 143 W C 1.993 178.414 176.519 -0.162 0.000 1.201 143 W CA 1.426 58.678 57.345 -0.155 0.000 1.328 143 W CB -0.469 28.881 29.460 -0.183 0.000 1.112 143 W HN 0.964 nan 8.180 nan 0.000 0.546 144 T N -3.094 111.448 114.554 -0.019 0.000 3.056 144 T HA 0.094 4.444 4.350 -0.000 0.000 0.241 144 T C 0.594 175.252 174.700 -0.071 0.000 1.006 144 T CA 0.255 62.253 62.100 -0.171 0.000 1.115 144 T CB -0.451 68.263 68.868 -0.256 0.000 0.939 144 T HN -0.172 nan 8.240 nan 0.000 0.462 145 H N 2.783 121.991 119.070 0.230 0.000 2.582 145 H HA 0.385 4.941 4.556 -0.000 0.000 0.345 145 H C 0.467 176.030 175.328 0.392 0.000 1.104 145 H CA -0.332 55.893 56.048 0.294 0.000 1.390 145 H CB 0.760 30.666 29.762 0.240 0.000 1.461 145 H HN 0.586 nan 8.280 nan 0.000 0.551 146 H N 0.190 119.458 119.070 0.329 0.000 2.760 146 H HA 0.138 4.694 4.556 -0.000 0.000 0.301 146 H C 0.961 176.320 175.328 0.052 0.000 1.498 146 H CA -0.005 56.097 56.048 0.090 0.000 1.525 146 H CB 0.409 29.901 29.762 -0.450 0.000 1.771 146 H HN 0.524 nan 8.280 nan 0.000 0.827 147 S N 0.721 115.894 115.700 -0.878 0.000 2.359 147 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 147 S C 2.007 176.206 174.600 -0.669 0.000 1.038 147 S CA 1.503 59.338 58.200 -0.609 0.000 1.051 147 S CB -0.544 62.458 63.200 -0.329 0.000 0.944 147 S HN 0.684 nan 8.310 nan 0.000 0.433 148 R N 1.388 121.306 120.500 -0.970 0.000 2.339 148 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 148 R C 1.954 178.204 176.300 -0.083 0.000 1.018 148 R CA 0.836 56.795 56.100 -0.235 0.000 1.036 148 R CB -0.070 30.290 30.300 0.101 0.000 0.899 148 R HN 0.677 nan 8.270 nan 0.000 0.473 149 E N -1.109 119.004 120.200 -0.146 0.000 2.175 149 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 149 E C -0.255 176.275 176.600 -0.117 0.000 0.934 149 E CA 0.493 56.863 56.400 -0.050 0.000 0.870 149 E CB 0.663 30.418 29.700 0.092 0.000 0.838 149 E HN 0.096 nan 8.360 nan 0.000 0.474 150 I N 0.890 121.410 120.570 -0.084 0.000 2.534 150 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 150 I C -1.020 175.080 176.117 -0.029 0.000 1.077 150 I CA -0.691 60.595 61.300 -0.022 0.000 1.051 150 I CB 2.218 40.274 38.000 0.092 0.000 1.234 150 I HN -0.058 nan 8.210 nan 0.000 0.425 151 S N 6.311 122.004 115.700 -0.012 0.000 2.454 151 S HA 0.764 5.234 4.470 -0.000 0.000 0.306 151 S C -0.572 174.052 174.600 0.041 0.000 1.100 151 S CA -0.653 57.544 58.200 -0.004 0.000 1.087 151 S CB 1.694 64.884 63.200 -0.017 0.000 1.019 151 S HN 0.489 nan 8.310 nan 0.000 0.480 152 V N 0.144 120.086 119.914 0.047 0.000 2.417 152 V HA 0.723 4.843 4.120 -0.000 0.000 0.291 152 V C -1.186 174.936 176.094 0.047 0.000 1.024 152 V CA -0.532 61.807 62.300 0.065 0.000 0.861 152 V CB 1.384 33.252 31.823 0.076 0.000 0.985 152 V HN 0.887 nan 8.190 nan 0.000 0.436 153 D N 5.845 126.277 120.400 0.054 0.000 2.757 153 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 153 D C -2.951 173.374 176.300 0.041 0.000 1.168 153 D CA -0.954 53.070 54.000 0.039 0.000 0.870 153 D CB 2.898 43.720 40.800 0.038 0.000 1.411 153 D HN 0.506 nan 8.370 nan 0.000 0.525 154 P HA 0.102 nan 4.420 nan 0.000 0.280 154 P C 0.398 177.713 177.300 0.025 0.000 1.244 154 P CA -0.317 62.797 63.100 0.024 0.000 0.784 154 P CB 0.610 32.316 31.700 0.011 0.000 0.913 160 D N 2.085 122.507 120.400 0.037 0.000 2.374 160 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 160 D C 0.144 176.473 176.300 0.047 0.000 1.229 160 D CA -0.034 53.989 54.000 0.038 0.000 0.895 160 D CB 0.443 41.267 40.800 0.040 0.000 1.046 160 D HN 0.395 nan 8.370 nan 0.000 0.498 161 D N 0.366 120.790 120.400 0.041 0.000 2.310 161 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 161 D C 0.420 176.762 176.300 0.071 0.000 0.965 161 D CA 0.891 54.920 54.000 0.049 0.000 0.879 161 D CB 0.429 41.251 40.800 0.037 0.000 0.921 161 D HN 0.270 nan 8.370 nan 0.000 0.510 162 S N -0.427 115.315 115.700 0.069 0.000 2.835 162 S HA 0.152 4.622 4.470 -0.000 0.000 0.248 162 S C 0.786 175.449 174.600 0.104 0.000 1.070 162 S CA -0.646 57.616 58.200 0.102 0.000 1.090 162 S CB 1.006 64.228 63.200 0.037 0.000 0.978 162 S HN 0.077 nan 8.310 nan 0.000 0.510 163 E N 0.691 120.949 120.200 0.096 0.000 2.250 163 E HA 0.054 4.404 4.350 -0.000 0.000 0.192 163 E C 1.187 177.828 176.600 0.067 0.000 0.986 163 E CA 0.530 56.973 56.400 0.071 0.000 0.849 163 E CB 0.026 29.768 29.700 0.069 0.000 0.797 163 E HN 0.631 nan 8.360 nan 0.000 0.482 164 Y N -0.324 119.982 120.300 0.011 0.000 2.301 164 Y HA 0.104 4.654 4.550 -0.000 0.000 0.295 164 Y C 0.226 176.110 175.900 -0.028 0.000 1.126 164 Y CA 0.006 58.085 58.100 -0.036 0.000 1.154 164 Y CB 0.082 38.486 38.460 -0.093 0.000 1.075 164 Y HN 0.004 nan 8.280 nan 0.000 0.534 165 F N 2.387 122.369 119.950 0.053 0.000 2.369 165 F HA -0.134 4.393 4.527 -0.000 0.000 0.425 165 F C 0.892 176.634 175.800 -0.096 0.000 0.929 165 F CA 0.581 58.592 58.000 0.017 0.000 1.127 165 F CB 0.152 39.174 39.000 0.037 0.000 0.883 165 F HN -0.027 nan 8.300 nan 0.000 0.528 166 S N 5.286 120.524 115.700 -0.769 0.000 3.116 166 S HA -0.165 4.305 4.470 -0.000 0.000 0.367 166 S C 1.166 175.489 174.600 -0.462 0.000 1.202 166 S CA 0.339 58.151 58.200 -0.646 0.000 1.018 166 S CB 0.308 63.174 63.200 -0.556 0.000 0.726 166 S HN 0.881 nan 8.310 nan 0.000 0.506 167 Q N 3.224 122.731 119.800 -0.489 0.000 2.437 167 Q HA -0.097 4.243 4.340 -0.000 0.000 0.210 167 Q C 0.071 176.074 176.000 0.005 0.000 0.972 167 Q CA 1.109 56.749 55.803 -0.271 0.000 0.903 167 Q CB 0.011 28.513 28.738 -0.394 0.000 0.967 167 Q HN 0.917 nan 8.270 nan 0.000 0.486 168 Y N -1.077 119.153 120.300 -0.117 0.000 2.584 168 Y HA 0.303 4.853 4.550 -0.000 0.000 0.254 168 Y C 0.599 176.455 175.900 -0.074 0.000 1.177 168 Y CA -1.000 57.050 58.100 -0.082 0.000 1.216 168 Y CB 0.220 38.631 38.460 -0.081 0.000 1.172 168 Y HN -0.152 nan 8.280 nan 0.000 0.529 169 S N 0.026 115.758 115.700 0.054 0.000 2.617 169 S HA 0.247 4.717 4.470 -0.000 0.000 0.269 169 S C 1.524 176.160 174.600 0.059 0.000 1.292 169 S CA -0.457 57.787 58.200 0.073 0.000 1.010 169 S CB 1.035 64.302 63.200 0.112 0.000 0.944 169 S HN 0.434 nan 8.310 nan 0.000 0.536 170 R N 0.494 120.971 120.500 -0.039 0.000 2.241 170 R HA 0.063 4.403 4.340 -0.000 0.000 0.224 170 R C -0.550 175.395 176.300 -0.591 0.000 1.101 170 R CA 1.074 56.939 56.100 -0.392 0.000 0.995 170 R CB -0.011 29.886 30.300 -0.671 0.000 0.870 170 R HN 0.546 nan 8.270 nan 0.000 0.463 171 F N -0.742 119.336 119.950 0.214 0.000 2.611 171 F HA 0.292 4.819 4.527 -0.000 0.000 0.324 171 F C -0.330 175.665 175.800 0.324 0.000 1.061 171 F CA -1.267 56.890 58.000 0.260 0.000 0.954 171 F CB 1.559 40.757 39.000 0.330 0.000 1.301 171 F HN -0.106 nan 8.300 nan 0.000 0.482 172 E N 0.872 121.320 120.200 0.412 0.000 2.266 172 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 172 E C -1.553 175.073 176.600 0.043 0.000 0.879 172 E CA -0.751 55.801 56.400 0.253 0.000 0.762 172 E CB 2.337 32.142 29.700 0.175 0.000 1.199 172 E HN 0.547 nan 8.360 nan 0.000 0.422 173 I N 3.751 124.195 120.570 -0.210 0.000 2.428 173 I HA 0.086 4.256 4.170 -0.000 0.000 0.289 173 I C 0.688 176.739 176.117 -0.109 0.000 1.019 173 I CA -0.380 60.748 61.300 -0.285 0.000 1.351 173 I CB 0.971 38.630 38.000 -0.568 0.000 1.412 173 I HN 0.672 nan 8.210 nan 0.000 0.513 174 L N 3.464 124.641 121.223 -0.076 0.000 2.265 174 L HA 0.269 4.609 4.340 -0.000 0.000 0.195 174 L C 0.011 176.855 176.870 -0.044 0.000 1.083 174 L CA 0.727 55.540 54.840 -0.045 0.000 0.798 174 L CB 0.172 42.206 42.059 -0.041 0.000 0.989 174 L HN 0.567 nan 8.230 nan 0.000 0.472 175 D N -1.210 119.159 120.400 -0.051 0.000 2.878 175 D HA 0.330 4.970 4.640 -0.000 0.000 0.211 175 D C -1.503 174.774 176.300 -0.038 0.000 1.271 175 D CA -0.083 53.896 54.000 -0.036 0.000 0.845 175 D CB 2.472 43.256 40.800 -0.027 0.000 1.679 175 D HN -0.312 nan 8.370 nan 0.000 0.536 176 V N 2.724 122.628 119.914 -0.017 0.000 2.448 176 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 176 V C -0.050 176.050 176.094 0.011 0.000 1.025 176 V CA -0.470 61.833 62.300 0.005 0.000 0.859 176 V CB 1.783 33.644 31.823 0.063 0.000 0.988 176 V HN 0.728 nan 8.190 nan 0.000 0.431 177 T N 2.729 117.286 114.554 0.004 0.000 2.833 177 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 177 T C -0.620 174.080 174.700 0.000 0.000 1.015 177 T CA -0.788 61.312 62.100 0.000 0.000 0.963 177 T CB 1.178 70.040 68.868 -0.009 0.000 0.955 177 T HN 0.599 nan 8.240 nan 0.000 0.449 178 Q N 3.226 123.028 119.800 0.002 0.000 2.322 178 Q HA 0.389 4.729 4.340 -0.000 0.000 0.256 178 Q C -0.534 175.461 176.000 -0.008 0.000 0.960 178 Q CA -0.408 55.392 55.803 -0.005 0.000 0.934 178 Q CB 1.554 30.291 28.738 -0.003 0.000 1.200 178 Q HN 0.557 nan 8.270 nan 0.000 0.435 179 K N 3.085 123.476 120.400 -0.015 0.000 2.579 179 K HA 0.173 4.493 4.320 -0.000 0.000 0.250 179 K C -0.615 175.973 176.600 -0.020 0.000 0.952 179 K CA -0.597 55.681 56.287 -0.015 0.000 0.857 179 K CB 1.492 33.982 32.500 -0.017 0.000 1.123 179 K HN 0.498 nan 8.250 nan 0.000 0.433 180 K N 1.885 122.277 120.400 -0.013 0.000 2.230 180 K HA 0.120 4.440 4.320 -0.000 0.000 0.253 180 K C -0.331 176.258 176.600 -0.019 0.000 1.008 180 K CA -0.043 56.236 56.287 -0.014 0.000 0.910 180 K CB 0.422 32.919 32.500 -0.004 0.000 0.994 180 K HN 0.226 nan 8.250 nan 0.000 0.495 181 N N 0.514 119.201 118.700 -0.022 0.000 2.571 181 N HA 0.185 4.925 4.740 -0.000 0.000 0.286 181 N C -2.047 173.456 175.510 -0.012 0.000 1.138 181 N CA -0.292 52.743 53.050 -0.025 0.000 0.859 181 N CB 1.905 40.365 38.487 -0.044 0.000 1.414 181 N HN 0.611 nan 8.380 nan 0.000 0.529 182 S N 1.559 117.257 115.700 -0.005 0.000 2.462 182 S HA 0.738 5.208 4.470 -0.000 0.000 0.294 182 S C -0.795 173.811 174.600 0.010 0.000 1.144 182 S CA -0.367 57.838 58.200 0.009 0.000 1.088 182 S CB 0.527 63.728 63.200 0.002 0.000 1.009 182 S HN 0.248 nan 8.310 nan 0.000 0.484 183 V N 4.031 123.969 119.914 0.040 0.000 2.623 183 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 183 V C -0.154 175.975 176.094 0.058 0.000 1.054 183 V CA -0.889 61.428 62.300 0.028 0.000 0.882 183 V CB 1.982 33.831 31.823 0.045 0.000 1.002 183 V HN 0.809 nan 8.190 nan 0.000 0.424 184 T N 4.054 118.593 114.554 -0.026 0.000 2.837 184 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 184 T C -0.937 173.704 174.700 -0.099 0.000 0.984 184 T CA -0.055 62.039 62.100 -0.009 0.000 1.049 184 T CB 0.817 69.669 68.868 -0.027 0.000 0.947 184 T HN 0.481 nan 8.240 nan 0.000 0.472 185 Y N 0.731 121.066 120.300 0.058 0.000 2.549 185 Y HA 0.353 4.903 4.550 -0.000 0.000 0.339 185 Y C 1.101 177.025 175.900 0.039 0.000 1.053 185 Y CA -0.917 57.231 58.100 0.081 0.000 1.105 185 Y CB 1.648 40.221 38.460 0.188 0.000 1.258 185 Y HN 0.644 nan 8.280 nan 0.000 0.478 186 S N -0.336 115.496 115.700 0.221 0.000 3.324 186 S HA 0.203 4.673 4.470 -0.000 0.000 0.229 186 S C 0.399 175.054 174.600 0.092 0.000 1.417 186 S CA 0.070 58.335 58.200 0.107 0.000 1.211 186 S CB -1.102 62.148 63.200 0.083 0.000 1.157 186 S HN 0.792 nan 8.310 nan 0.000 0.491 187 C N -1.881 117.467 119.300 0.080 0.000 3.928 187 C HA 0.450 4.910 4.460 -0.000 0.000 0.479 187 C C 0.504 175.498 174.990 0.006 0.000 1.113 187 C CA -0.177 58.865 59.018 0.041 0.000 2.355 187 C CB -0.330 27.439 27.740 0.048 0.000 3.070 187 C HN 0.600 nan 8.230 nan 0.000 0.412 188 C N 2.655 121.948 119.300 -0.011 0.000 2.391 188 C HA 0.622 5.082 4.460 -0.000 0.000 0.339 188 C C -0.598 174.331 174.990 -0.101 0.000 1.205 188 C CA -0.575 58.390 59.018 -0.087 0.000 1.937 188 C CB 0.737 28.384 27.740 -0.155 0.000 2.341 188 C HN 0.478 nan 8.230 nan 0.000 0.516 189 P HA -0.232 nan 4.420 nan 0.000 0.223 189 P C 0.742 178.031 177.300 -0.019 0.000 1.073 189 P CA 1.894 64.960 63.100 -0.056 0.000 1.008 189 P CB 0.317 31.983 31.700 -0.057 0.000 0.760 190 E N -2.045 118.160 120.200 0.007 0.000 4.072 190 E HA 0.586 4.936 4.350 -0.000 0.000 0.247 190 E C -0.418 176.204 176.600 0.036 0.000 1.033 190 E CA -0.392 56.038 56.400 0.050 0.000 1.019 190 E CB 0.478 30.225 29.700 0.078 0.000 2.662 190 E HN 0.022 nan 8.360 nan 0.000 0.514 191 A N 0.695 123.551 122.820 0.060 0.000 2.437 191 A HA 0.476 4.796 4.320 -0.000 0.000 0.293 191 A C -1.790 175.802 177.584 0.012 0.000 1.038 191 A CA -0.530 51.524 52.037 0.027 0.000 0.708 191 A CB 0.222 19.244 19.000 0.036 0.000 1.251 191 A HN 0.436 nan 8.150 nan 0.000 0.409 192 Y N 2.143 122.571 120.300 0.213 0.000 2.683 192 Y HA 0.075 4.625 4.550 -0.000 0.000 0.355 192 Y C 1.099 177.066 175.900 0.113 0.000 1.199 192 Y CA 0.794 58.998 58.100 0.174 0.000 1.654 192 Y CB 0.024 38.583 38.460 0.165 0.000 1.361 192 Y HN 0.662 nan 8.280 nan 0.000 0.493 193 E N 3.096 123.394 120.200 0.163 0.000 2.392 193 E HA 0.073 4.423 4.350 -0.000 0.000 0.264 193 E C -0.816 175.848 176.600 0.107 0.000 1.024 193 E CA 0.037 56.493 56.400 0.093 0.000 0.903 193 E CB 0.529 30.250 29.700 0.035 0.000 0.963 193 E HN 0.584 nan 8.360 nan 0.000 0.432 194 D N -0.101 120.322 120.400 0.038 0.000 2.886 194 D HA 0.217 4.857 4.640 -0.000 0.000 0.216 194 D C -1.188 175.084 176.300 -0.046 0.000 1.256 194 D CA -0.683 53.309 54.000 -0.013 0.000 0.844 194 D CB 0.682 41.383 40.800 -0.164 0.000 1.669 194 D HN 0.076 nan 8.370 nan 0.000 0.513 195 V N 0.955 120.852 119.914 -0.029 0.000 2.546 195 V HA 0.412 4.532 4.120 -0.000 0.000 0.284 195 V C 0.334 176.386 176.094 -0.068 0.000 1.050 195 V CA -0.447 61.832 62.300 -0.035 0.000 0.981 195 V CB 1.351 33.167 31.823 -0.011 0.000 0.990 195 V HN 0.699 nan 8.190 nan 0.000 0.474 196 E N 3.598 123.760 120.200 -0.065 0.000 2.141 196 E HA 0.441 4.791 4.350 -0.000 0.000 0.259 196 E C -1.439 175.126 176.600 -0.057 0.000 0.883 196 E CA -0.464 55.892 56.400 -0.074 0.000 0.744 196 E CB 1.727 31.384 29.700 -0.070 0.000 1.150 196 E HN 0.525 nan 8.360 nan 0.000 0.420 197 V N 3.115 122.990 119.914 -0.066 0.000 2.546 197 V HA 0.211 4.331 4.120 -0.000 0.000 0.284 197 V C 0.235 176.310 176.094 -0.032 0.000 1.050 197 V CA -0.391 61.887 62.300 -0.036 0.000 0.981 197 V CB 1.550 33.354 31.823 -0.031 0.000 0.990 197 V HN 0.580 nan 8.190 nan 0.000 0.474 198 S N 4.545 120.234 115.700 -0.017 0.000 2.601 198 S HA 0.454 4.924 4.470 -0.000 0.000 0.312 198 S C -0.572 173.996 174.600 -0.053 0.000 1.107 198 S CA -0.376 57.801 58.200 -0.038 0.000 1.129 198 S CB 0.627 63.808 63.200 -0.032 0.000 0.982 198 S HN 0.578 nan 8.310 nan 0.000 0.469 199 L N 5.681 126.834 121.223 -0.116 0.000 2.288 199 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 199 L C -0.233 176.593 176.870 -0.072 0.000 1.072 199 L CA -0.173 54.533 54.840 -0.223 0.000 0.862 199 L CB 0.115 41.819 42.059 -0.591 0.000 1.245 199 L HN 0.380 nan 8.230 nan 0.000 0.432 200 N N 4.926 123.597 118.700 -0.048 0.000 2.458 200 N HA 0.431 5.171 4.740 -0.000 0.000 0.270 200 N C -0.949 174.586 175.510 0.042 0.000 1.102 200 N CA -0.004 53.040 53.050 -0.010 0.000 0.967 200 N CB 0.459 38.918 38.487 -0.047 0.000 1.078 200 N HN 0.503 nan 8.380 nan 0.000 0.471 201 F N 1.021 120.861 119.950 -0.183 0.000 2.779 201 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 201 F C -0.958 174.785 175.800 -0.095 0.000 1.164 201 F CA -1.208 56.686 58.000 -0.176 0.000 0.924 201 F CB 0.928 39.769 39.000 -0.266 0.000 1.348 201 F HN 0.509 nan 8.300 nan 0.000 0.467 202 R N 0.955 121.393 120.500 -0.103 0.000 2.762 202 R HA 0.481 4.821 4.340 -0.000 0.000 0.271 202 R C -1.889 174.607 176.300 0.327 0.000 1.038 202 R CA -1.296 54.740 56.100 -0.106 0.000 0.906 202 R CB 1.483 31.738 30.300 -0.076 0.000 1.259 202 R HN 0.850 nan 8.270 nan 0.000 0.457 203 K N 1.746 122.324 120.400 0.296 0.000 2.298 203 K HA 0.199 4.519 4.320 -0.000 0.000 0.280 203 K C -0.667 176.000 176.600 0.112 0.000 1.032 203 K CA -0.372 56.093 56.287 0.297 0.000 0.958 203 K CB 0.950 33.558 32.500 0.181 0.000 0.978 203 K HN 0.468 nan 8.250 nan 0.000 0.472 204 K N 1.802 122.218 120.400 0.027 0.000 2.138 204 K HA 0.140 4.460 4.320 -0.000 0.000 0.251 204 K C 0.555 177.150 176.600 -0.009 0.000 1.015 204 K CA -0.240 56.057 56.287 0.016 0.000 0.917 204 K CB 0.815 33.316 32.500 0.002 0.000 1.021 204 K HN 0.867 nan 8.250 nan 0.000 0.485 205 G N 0.000 108.801 108.800 0.002 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925