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 1mc8_1_B DATA FIRST_RESID 2 DATA SEQUENCE GVPIGDLVPR KEIDLENLYG KKIAIDALNA IYQFLSTIRQ EDGTPLMDSK DATA SEQUENCE GRITSHLSGL FYRTINLMEA GIKPAYVFDG KPPEFKRKEL EKRREAREEA DATA SEQUENCE ELKWKEALAK GNLEEARKYA QRATKVNEML IEDAKKLLQL MGIPIIQAPS DATA SEQUENCE EGEAQAAYMA SKGDVYASAS QDYDSLLFGA PRLIRNLTIT GKRKMPGKDV DATA SEQUENCE YVEIKPELVV LDEVLKELKI TREKLIELAI LVGTDYNPGG VKGIGPKKAL DATA SEQUENCE EIVRYSRDPL AKFQRQSDVD LYAIKEFFLN PPVTNEYSLS WKEPDEEGIL DATA SEQUENCE KFLCDEHNFS EERVKNGIER LKKAIKAGRQ S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.930 174.900 0.051 0.000 0.946 2 G CA 0.000 45.112 45.100 0.020 0.000 0.502 3 V N 0.117 120.047 119.914 0.026 0.000 5.198 3 V HA -0.142 3.978 4.120 -0.001 0.000 0.348 3 V C -1.431 174.723 176.094 0.099 0.000 0.661 3 V CA 0.674 62.993 62.300 0.031 0.000 1.358 3 V CB -0.363 31.479 31.823 0.033 0.000 1.628 3 V HN 0.787 nan 8.190 nan 0.000 0.466 4 P HA 0.044 nan 4.420 nan 0.000 0.261 4 P C 0.921 178.252 177.300 0.052 0.000 1.297 4 P CA 0.781 63.910 63.100 0.049 0.000 0.757 4 P CB -0.078 31.622 31.700 -0.001 0.000 1.149 5 I N -5.134 115.464 120.570 0.046 0.000 3.585 5 I HA 0.333 4.502 4.170 -0.001 0.000 0.325 5 I C 1.425 177.474 176.117 -0.113 0.000 1.370 5 I CA -0.376 60.890 61.300 -0.056 0.000 1.298 5 I CB -0.458 37.467 38.000 -0.126 0.000 1.387 5 I HN -0.201 nan 8.210 nan 0.000 0.466 6 G N 1.765 110.600 108.800 0.058 0.000 2.453 6 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 6 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 6 G C 1.154 176.034 174.900 -0.034 0.000 1.201 6 G CA 0.930 46.106 45.100 0.128 0.000 0.784 6 G HN 0.532 nan 8.290 nan 0.000 0.545 7 D N 0.427 120.818 120.400 -0.016 0.000 2.265 7 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 7 D C 2.401 178.662 176.300 -0.065 0.000 0.977 7 D CA 0.604 54.587 54.000 -0.029 0.000 0.871 7 D CB 0.034 40.820 40.800 -0.023 0.000 0.925 7 D HN 0.218 nan 8.370 nan 0.000 0.485 8 L N 0.394 121.554 121.223 -0.105 0.000 2.068 8 L HA -0.030 4.309 4.340 -0.001 0.000 0.204 8 L C 1.084 177.869 176.870 -0.142 0.000 1.076 8 L CA 0.586 55.359 54.840 -0.113 0.000 0.753 8 L CB -0.224 41.761 42.059 -0.123 0.000 0.910 8 L HN -0.200 nan 8.230 nan 0.000 0.439 9 V N 3.340 123.114 119.914 -0.234 0.000 2.390 9 V HA 0.096 4.216 4.120 -0.001 0.000 0.260 9 V C -1.840 174.156 176.094 -0.163 0.000 1.043 9 V CA -1.424 60.717 62.300 -0.265 0.000 1.047 9 V CB -0.255 31.239 31.823 -0.549 0.000 1.066 9 V HN 0.126 nan 8.190 nan 0.000 0.481 10 P HA 0.210 nan 4.420 nan 0.000 0.269 10 P C -0.750 176.533 177.300 -0.028 0.000 1.209 10 P CA -0.154 62.916 63.100 -0.048 0.000 0.776 10 P CB 0.648 32.324 31.700 -0.039 0.000 0.876 11 R N 1.173 121.673 120.500 -0.001 0.000 2.564 11 R HA 0.485 4.824 4.340 -0.001 0.000 0.284 11 R C -0.779 175.532 176.300 0.018 0.000 1.031 11 R CA -0.984 55.127 56.100 0.018 0.000 0.904 11 R CB 1.457 31.787 30.300 0.050 0.000 1.199 11 R HN 0.401 nan 8.270 nan 0.000 0.443 12 K N 1.264 121.674 120.400 0.017 0.000 2.098 12 K HA 0.124 4.444 4.320 -0.001 0.000 0.257 12 K C -0.710 175.904 176.600 0.023 0.000 0.999 12 K CA -0.347 55.950 56.287 0.017 0.000 0.924 12 K CB 1.146 33.656 32.500 0.016 0.000 1.028 12 K HN 0.720 nan 8.250 nan 0.000 0.466 13 E N 4.721 124.933 120.200 0.020 0.000 2.103 13 E HA 0.145 4.494 4.350 -0.001 0.000 0.254 13 E C -0.013 176.597 176.600 0.017 0.000 0.940 13 E CA -0.455 55.957 56.400 0.020 0.000 0.771 13 E CB 0.217 29.928 29.700 0.018 0.000 1.153 13 E HN 0.504 nan 8.360 nan 0.000 0.428 14 I N -0.041 120.541 120.570 0.020 0.000 3.503 14 I HA 0.447 4.617 4.170 -0.001 0.000 0.240 14 I C -0.417 175.703 176.117 0.006 0.000 1.315 14 I CA -0.860 60.448 61.300 0.013 0.000 0.759 14 I CB 0.582 38.596 38.000 0.023 0.000 1.733 14 I HN 0.183 nan 8.210 nan 0.000 0.854 15 D N -0.110 120.286 120.400 -0.007 0.000 2.646 15 D HA 0.334 4.973 4.640 -0.001 0.000 0.245 15 D C 0.350 176.642 176.300 -0.013 0.000 1.099 15 D CA -0.741 53.254 54.000 -0.009 0.000 0.849 15 D CB 2.247 43.037 40.800 -0.018 0.000 1.448 15 D HN 0.506 nan 8.370 nan 0.000 0.489 16 L N 1.275 122.499 121.223 0.002 0.000 2.137 16 L HA -0.203 4.137 4.340 -0.001 0.000 0.213 16 L C 1.553 178.423 176.870 -0.001 0.000 1.085 16 L CA 1.975 56.820 54.840 0.009 0.000 0.760 16 L CB -0.450 41.624 42.059 0.026 0.000 0.893 16 L HN 0.520 nan 8.230 nan 0.000 0.434 17 E N -1.256 118.937 120.200 -0.012 0.000 2.338 17 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 17 E C 1.427 177.890 176.600 -0.228 0.000 1.007 17 E CA 1.067 57.446 56.400 -0.035 0.000 0.849 17 E CB -0.293 29.400 29.700 -0.012 0.000 0.774 17 E HN 0.607 nan 8.360 nan 0.000 0.506 18 N N -0.142 118.445 118.700 -0.188 0.000 2.268 18 N HA 0.006 4.745 4.740 -0.001 0.000 0.204 18 N C 0.325 175.697 175.510 -0.231 0.000 1.124 18 N CA 0.006 52.907 53.050 -0.248 0.000 0.838 18 N CB 0.327 38.726 38.487 -0.147 0.000 0.994 18 N HN -0.027 nan 8.380 nan 0.000 0.489 19 L N 0.838 121.962 121.223 -0.164 0.000 2.728 19 L HA 0.217 4.557 4.340 -0.001 0.000 0.238 19 L C -0.659 176.177 176.870 -0.056 0.000 1.143 19 L CA -0.225 54.547 54.840 -0.114 0.000 0.937 19 L CB -0.951 41.090 42.059 -0.030 0.000 1.225 19 L HN 0.177 nan 8.230 nan 0.000 0.507 20 Y N -2.062 118.180 120.300 -0.096 0.000 2.335 20 Y HA 0.585 5.134 4.550 -0.000 0.000 0.331 20 Y C 1.294 177.127 175.900 -0.113 0.000 1.094 20 Y CA -0.139 57.902 58.100 -0.098 0.000 1.253 20 Y CB 0.560 38.973 38.460 -0.079 0.000 1.203 20 Y HN 0.137 nan 8.280 nan 0.000 0.508 21 G N 2.070 110.938 108.800 0.114 0.000 2.213 21 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.226 21 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.226 21 G C -0.170 174.697 174.900 -0.056 0.000 0.992 21 G CA -0.591 44.518 45.100 0.016 0.000 0.632 21 G HN 0.456 nan 8.290 nan 0.000 0.511 22 K N 1.985 122.341 120.400 -0.074 0.000 2.312 22 K HA 0.414 4.734 4.320 -0.001 0.000 0.287 22 K C 0.759 177.327 176.600 -0.053 0.000 1.062 22 K CA -0.162 56.073 56.287 -0.086 0.000 0.934 22 K CB 0.964 33.374 32.500 -0.149 0.000 1.027 22 K HN 0.461 nan 8.250 nan 0.000 0.478 23 K N 2.244 122.638 120.400 -0.011 0.000 2.319 23 K HA 0.271 4.590 4.320 -0.001 0.000 0.265 23 K C 0.074 176.724 176.600 0.083 0.000 1.000 23 K CA -0.152 56.154 56.287 0.032 0.000 0.943 23 K CB 0.546 33.145 32.500 0.165 0.000 0.950 23 K HN 0.319 nan 8.250 nan 0.000 0.485 24 I N 1.468 122.082 120.570 0.074 0.000 2.627 24 I HA 0.106 4.276 4.170 -0.001 0.000 0.288 24 I C -0.654 175.472 176.117 0.014 0.000 1.202 24 I CA -0.678 60.652 61.300 0.051 0.000 1.050 24 I CB 1.643 39.659 38.000 0.026 0.000 1.264 24 I HN 0.659 nan 8.210 nan 0.000 0.429 25 A N 8.091 130.907 122.820 -0.007 0.000 2.544 25 A HA 0.499 4.818 4.320 -0.001 0.000 0.301 25 A C 0.218 177.722 177.584 -0.134 0.000 1.368 25 A CA -0.163 51.846 52.037 -0.047 0.000 1.045 25 A CB -0.497 18.474 19.000 -0.049 0.000 1.129 25 A HN 0.596 nan 8.150 nan 0.000 0.540 26 I N 2.183 122.586 120.570 -0.278 0.000 2.471 26 I HA -0.002 4.168 4.170 -0.001 0.000 0.286 26 I C 0.474 176.416 176.117 -0.292 0.000 1.079 26 I CA -0.139 60.933 61.300 -0.379 0.000 1.398 26 I CB 0.755 38.297 38.000 -0.764 0.000 1.403 26 I HN 0.692 nan 8.210 nan 0.000 0.530 27 D N 5.250 125.543 120.400 -0.178 0.000 2.401 27 D HA 0.199 4.838 4.640 -0.001 0.000 0.254 27 D C 0.951 177.177 176.300 -0.124 0.000 1.192 27 D CA 0.099 54.023 54.000 -0.126 0.000 0.885 27 D CB 1.358 42.113 40.800 -0.075 0.000 1.147 27 D HN 0.632 nan 8.370 nan 0.000 0.478 28 A N 3.865 126.585 122.820 -0.166 0.000 1.873 28 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 28 A C 1.892 179.424 177.584 -0.087 0.000 1.186 28 A CA 0.784 52.743 52.037 -0.130 0.000 0.616 28 A CB -0.695 17.787 19.000 -0.863 0.000 0.823 28 A HN 0.664 nan 8.150 nan 0.000 0.442 29 L N 0.723 121.897 121.223 -0.080 0.000 2.191 29 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 29 L C 1.869 178.826 176.870 0.144 0.000 1.103 29 L CA 2.226 57.124 54.840 0.097 0.000 0.769 29 L CB -0.750 41.397 42.059 0.148 0.000 0.908 29 L HN 0.615 nan 8.230 nan 0.000 0.438 30 N N -1.353 117.372 118.700 0.041 0.000 2.409 30 N HA -0.086 4.654 4.740 -0.001 0.000 0.179 30 N C 1.762 177.229 175.510 -0.072 0.000 1.032 30 N CA 0.686 53.746 53.050 0.017 0.000 0.898 30 N CB 0.091 38.539 38.487 -0.065 0.000 0.971 30 N HN 0.443 nan 8.380 nan 0.000 0.441 31 A N 0.614 123.357 122.820 -0.127 0.000 1.970 31 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 31 A C 1.957 179.322 177.584 -0.365 0.000 1.170 31 A CA 0.460 52.265 52.037 -0.386 0.000 0.645 31 A CB -0.309 18.576 19.000 -0.192 0.000 0.816 31 A HN 0.243 nan 8.150 nan 0.000 0.447 32 I N -1.473 119.088 120.570 -0.014 0.000 2.099 32 I HA -0.262 3.908 4.170 -0.001 0.000 0.239 32 I C 2.285 178.359 176.117 -0.072 0.000 1.066 32 I CA 1.629 62.967 61.300 0.064 0.000 1.324 32 I CB -0.478 37.547 38.000 0.042 0.000 1.037 32 I HN 0.447 nan 8.210 nan 0.000 0.401 33 Y N 0.075 120.393 120.300 0.030 0.000 2.224 33 Y HA -0.254 4.295 4.550 -0.001 0.000 0.289 33 Y C 2.596 178.495 175.900 -0.002 0.000 1.146 33 Y CA 1.267 59.390 58.100 0.038 0.000 1.182 33 Y CB -0.217 38.272 38.460 0.048 0.000 0.983 33 Y HN 0.215 nan 8.280 nan 0.000 0.524 34 Q N -1.103 118.705 119.800 0.013 0.000 2.230 34 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 34 Q C 1.967 177.982 176.000 0.025 0.000 0.963 34 Q CA 1.100 56.889 55.803 -0.024 0.000 0.866 34 Q CB -0.386 28.260 28.738 -0.152 0.000 0.931 34 Q HN 0.471 nan 8.270 nan 0.000 0.452 35 F N 0.664 120.670 119.950 0.093 0.000 2.128 35 F HA -0.074 4.453 4.527 -0.001 0.000 0.295 35 F C 2.196 178.030 175.800 0.057 0.000 1.100 35 F CA 0.487 58.539 58.000 0.087 0.000 1.260 35 F CB -0.960 38.109 39.000 0.116 0.000 1.009 35 F HN -0.015 nan 8.300 nan 0.000 0.476 36 L N -0.929 120.407 121.223 0.189 0.000 2.549 36 L HA -0.179 4.160 4.340 -0.001 0.000 0.230 36 L C 2.391 179.285 176.870 0.040 0.000 1.162 36 L CA 1.090 55.965 54.840 0.058 0.000 0.834 36 L CB -0.644 41.343 42.059 -0.121 0.000 0.947 36 L HN 0.181 nan 8.230 nan 0.000 0.452 37 S N -0.767 114.987 115.700 0.088 0.000 2.412 37 S HA -0.078 4.392 4.470 -0.001 0.000 0.223 37 S C 1.924 176.570 174.600 0.077 0.000 1.048 37 S CA 1.170 59.414 58.200 0.074 0.000 0.954 37 S CB 0.036 63.296 63.200 0.100 0.000 0.840 37 S HN 0.528 nan 8.310 nan 0.000 0.503 38 T N -0.633 113.992 114.554 0.118 0.000 3.022 38 T HA 0.397 4.747 4.350 -0.001 0.000 0.250 38 T C 0.615 175.370 174.700 0.093 0.000 1.060 38 T CA -0.196 61.967 62.100 0.106 0.000 1.013 38 T CB -0.101 68.849 68.868 0.137 0.000 0.982 38 T HN 0.244 nan 8.240 nan 0.000 0.508 39 I N 3.586 124.221 120.570 0.108 0.000 2.204 39 I HA 0.338 4.508 4.170 -0.001 0.000 0.291 39 I C 0.119 176.253 176.117 0.030 0.000 1.153 39 I CA -0.245 61.097 61.300 0.069 0.000 1.546 39 I CB -0.947 37.112 38.000 0.099 0.000 1.490 39 I HN 0.087 nan 8.210 nan 0.000 0.697 40 R N 3.017 123.525 120.500 0.013 0.000 2.573 40 R HA 0.451 4.791 4.340 -0.001 0.000 0.272 40 R C 0.194 176.479 176.300 -0.024 0.000 1.009 40 R CA -0.697 55.400 56.100 -0.006 0.000 1.059 40 R CB 1.140 31.437 30.300 -0.005 0.000 1.112 40 R HN 0.452 nan 8.270 nan 0.000 0.517 41 Q N 1.019 120.800 119.800 -0.032 0.000 2.354 41 Q HA 0.035 4.375 4.340 -0.001 0.000 0.244 41 Q C 1.103 177.083 176.000 -0.032 0.000 0.969 41 Q CA -0.225 55.553 55.803 -0.042 0.000 0.885 41 Q CB 1.021 29.733 28.738 -0.044 0.000 1.241 41 Q HN 0.538 nan 8.270 nan 0.000 0.461 42 E N 1.803 121.984 120.200 -0.033 0.000 2.130 42 E HA -0.297 4.052 4.350 -0.001 0.000 0.196 42 E C 1.139 177.726 176.600 -0.022 0.000 0.998 42 E CA 1.870 58.255 56.400 -0.026 0.000 0.806 42 E CB 0.134 29.819 29.700 -0.026 0.000 0.738 42 E HN 0.786 nan 8.360 nan 0.000 0.459 43 D N -1.373 119.014 120.400 -0.023 0.000 2.144 43 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 43 D C 1.496 177.785 176.300 -0.018 0.000 0.984 43 D CA 2.079 56.067 54.000 -0.019 0.000 0.834 43 D CB -0.092 40.697 40.800 -0.020 0.000 0.955 43 D HN 0.368 nan 8.370 nan 0.000 0.465 44 G N -1.067 107.721 108.800 -0.020 0.000 4.172 44 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.204 44 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.204 44 G C 0.308 175.194 174.900 -0.022 0.000 1.256 44 G CA 0.167 45.256 45.100 -0.019 0.000 0.886 44 G HN 0.407 nan 8.290 nan 0.000 0.344 45 T N 4.821 119.361 114.554 -0.024 0.000 2.898 45 T HA 0.386 4.736 4.350 -0.001 0.000 0.331 45 T C -2.166 172.517 174.700 -0.029 0.000 1.085 45 T CA 0.549 62.633 62.100 -0.027 0.000 1.129 45 T CB 1.031 69.885 68.868 -0.023 0.000 1.054 45 T HN 0.360 nan 8.240 nan 0.000 0.540 46 P HA 0.229 nan 4.420 nan 0.000 0.279 46 P C -0.168 177.116 177.300 -0.025 0.000 1.239 46 P CA -0.541 62.545 63.100 -0.025 0.000 0.789 46 P CB 0.504 32.187 31.700 -0.029 0.000 0.933 47 L N 3.408 124.610 121.223 -0.035 0.000 2.559 47 L HA 0.095 4.435 4.340 -0.001 0.000 0.274 47 L C 0.982 177.820 176.870 -0.053 0.000 1.205 47 L CA 0.852 55.650 54.840 -0.070 0.000 0.907 47 L CB -0.523 41.470 42.059 -0.110 0.000 1.153 47 L HN 0.355 nan 8.230 nan 0.000 0.490 48 M N 3.451 123.016 119.600 -0.058 0.000 2.464 48 M HA 0.253 4.733 4.480 -0.001 0.000 0.308 48 M C -0.430 175.848 176.300 -0.036 0.000 1.127 48 M CA -0.857 54.429 55.300 -0.023 0.000 0.913 48 M CB 2.309 34.908 32.600 -0.002 0.000 1.689 48 M HN 0.553 nan 8.290 nan 0.000 0.445 49 D N 1.254 121.661 120.400 0.012 0.000 2.357 49 D HA 0.101 4.740 4.640 -0.001 0.000 0.242 49 D C 0.261 176.571 176.300 0.017 0.000 1.153 49 D CA -0.060 53.962 54.000 0.038 0.000 0.918 49 D CB 1.126 42.022 40.800 0.159 0.000 1.181 49 D HN 0.534 nan 8.370 nan 0.000 0.435 50 S N 0.571 116.273 115.700 0.002 0.000 2.440 50 S HA -0.122 4.348 4.470 -0.001 0.000 0.238 50 S C 1.271 175.873 174.600 0.003 0.000 1.010 50 S CA 0.776 58.974 58.200 -0.004 0.000 0.972 50 S CB -0.079 63.114 63.200 -0.011 0.000 0.774 50 S HN 0.480 nan 8.310 nan 0.000 0.501 51 K N 0.572 120.978 120.400 0.010 0.000 2.551 51 K HA 0.234 4.554 4.320 -0.001 0.000 0.204 51 K C 1.364 177.982 176.600 0.030 0.000 1.033 51 K CA 0.557 56.852 56.287 0.014 0.000 1.187 51 K CB 0.084 32.589 32.500 0.008 0.000 0.900 51 K HN 0.446 nan 8.250 nan 0.000 0.499 52 G N 1.681 110.501 108.800 0.033 0.000 2.299 52 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.237 52 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.237 52 G C 0.235 175.174 174.900 0.065 0.000 1.027 52 G CA -0.263 44.861 45.100 0.042 0.000 0.619 52 G HN 0.370 nan 8.290 nan 0.000 0.513 53 R N 1.177 121.729 120.500 0.086 0.000 2.734 53 R HA 0.503 4.843 4.340 -0.001 0.000 0.266 53 R C 1.211 177.588 176.300 0.129 0.000 1.044 53 R CA 0.530 56.705 56.100 0.125 0.000 1.128 53 R CB 0.424 30.817 30.300 0.155 0.000 1.010 53 R HN 0.676 nan 8.270 nan 0.000 0.461 54 I N -1.504 119.170 120.570 0.173 0.000 2.499 54 I HA 0.348 4.518 4.170 -0.001 0.000 0.296 54 I C 0.476 176.695 176.117 0.170 0.000 0.992 54 I CA -0.519 60.876 61.300 0.159 0.000 1.297 54 I CB 1.966 40.075 38.000 0.182 0.000 1.410 54 I HN 0.698 nan 8.210 nan 0.000 0.507 55 T N -1.038 113.554 114.554 0.063 0.000 3.332 55 T HA 0.201 4.551 4.350 -0.001 0.000 0.304 55 T C 1.024 175.711 174.700 -0.022 0.000 0.971 55 T CA -0.155 61.892 62.100 -0.089 0.000 0.954 55 T CB 0.049 68.851 68.868 -0.110 0.000 1.175 55 T HN 0.632 nan 8.240 nan 0.000 0.519 56 S N 2.450 118.198 115.700 0.080 0.000 2.370 56 S HA -0.164 4.306 4.470 -0.001 0.000 0.226 56 S C 1.800 176.493 174.600 0.155 0.000 1.033 56 S CA 2.060 60.318 58.200 0.096 0.000 1.011 56 S CB -0.548 62.714 63.200 0.104 0.000 0.852 56 S HN 1.017 nan 8.310 nan 0.000 0.457 57 H N 0.336 119.474 119.070 0.113 0.000 2.387 57 H HA 0.005 4.560 4.556 -0.001 0.000 0.299 57 H C 1.902 177.317 175.328 0.146 0.000 1.099 57 H CA 1.211 57.359 56.048 0.167 0.000 1.315 57 H CB -0.392 29.441 29.762 0.118 0.000 1.380 57 H HN 0.194 nan 8.280 nan 0.000 0.513 58 L N 0.528 121.581 121.223 -0.285 0.000 2.023 58 L HA -0.072 4.268 4.340 -0.001 0.000 0.205 58 L C 2.671 179.578 176.870 0.061 0.000 1.073 58 L CA 1.571 56.280 54.840 -0.218 0.000 0.745 58 L CB -0.832 40.985 42.059 -0.403 0.000 0.900 58 L HN 0.333 nan 8.230 nan 0.000 0.435 59 S N -0.510 115.351 115.700 0.268 0.000 2.353 59 S HA -0.156 4.314 4.470 -0.001 0.000 0.222 59 S C 1.960 176.711 174.600 0.252 0.000 1.035 59 S CA 1.257 59.765 58.200 0.514 0.000 1.025 59 S CB -0.910 62.542 63.200 0.420 0.000 0.902 59 S HN 0.609 nan 8.310 nan 0.000 0.440 60 G N 2.060 110.792 108.800 -0.113 0.000 2.545 60 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 60 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 60 G C 1.318 175.674 174.900 -0.908 0.000 1.218 60 G CA 1.001 45.610 45.100 -0.818 0.000 0.787 60 G HN 0.377 nan 8.290 nan 0.000 0.571 61 L N -0.410 120.540 121.223 -0.455 0.000 2.103 61 L HA -0.085 4.255 4.340 -0.001 0.000 0.215 61 L C 2.320 179.197 176.870 0.011 0.000 1.080 61 L CA 1.396 56.230 54.840 -0.009 0.000 0.764 61 L CB -0.815 41.318 42.059 0.123 0.000 0.890 61 L HN 0.269 nan 8.230 nan 0.000 0.435 62 F N -0.985 118.847 119.950 -0.196 0.000 2.090 62 F HA -0.132 4.395 4.527 -0.001 0.000 0.281 62 F C 2.323 177.978 175.800 -0.241 0.000 1.157 62 F CA 1.235 59.066 58.000 -0.281 0.000 1.130 62 F CB -1.193 37.512 39.000 -0.492 0.000 1.034 62 F HN 0.035 nan 8.300 nan 0.000 0.491 63 Y N 0.246 120.350 120.300 -0.327 0.000 2.384 63 Y HA -0.222 4.328 4.550 -0.001 0.000 0.289 63 Y C 2.568 178.328 175.900 -0.235 0.000 1.152 63 Y CA 1.505 59.378 58.100 -0.378 0.000 1.258 63 Y CB -0.642 37.708 38.460 -0.182 0.000 0.979 63 Y HN 0.096 nan 8.280 nan 0.000 0.549 64 R N 0.310 120.772 120.500 -0.063 0.000 2.057 64 R HA -0.085 4.254 4.340 -0.001 0.000 0.229 64 R C 2.064 178.390 176.300 0.044 0.000 1.136 64 R CA 2.151 58.251 56.100 -0.000 0.000 0.952 64 R CB -1.061 29.242 30.300 0.004 0.000 0.848 64 R HN 0.139 nan 8.270 nan 0.000 0.430 65 T N 0.674 115.270 114.554 0.069 0.000 2.977 65 T HA -0.034 4.316 4.350 -0.001 0.000 0.271 65 T C 1.674 176.381 174.700 0.011 0.000 1.105 65 T CA 1.291 63.461 62.100 0.117 0.000 1.116 65 T CB -0.125 68.871 68.868 0.213 0.000 0.878 65 T HN 0.162 nan 8.240 nan 0.000 0.509 66 I N 0.927 121.437 120.570 -0.101 0.000 2.385 66 I HA -0.026 4.144 4.170 -0.001 0.000 0.244 66 I C 2.243 178.319 176.117 -0.068 0.000 1.089 66 I CA 0.575 61.799 61.300 -0.127 0.000 1.410 66 I CB -0.177 37.650 38.000 -0.289 0.000 1.117 66 I HN 0.093 nan 8.210 nan 0.000 0.429 67 N N 0.975 119.647 118.700 -0.047 0.000 2.588 67 N HA -0.134 4.606 4.740 -0.001 0.000 0.190 67 N C 1.548 177.063 175.510 0.009 0.000 1.094 67 N CA 0.976 54.021 53.050 -0.008 0.000 0.921 67 N CB 0.137 38.632 38.487 0.013 0.000 0.959 67 N HN 0.210 nan 8.380 nan 0.000 0.448 68 L N 0.202 121.433 121.223 0.015 0.000 2.253 68 L HA 0.195 4.534 4.340 -0.001 0.000 0.205 68 L C 2.063 178.928 176.870 -0.008 0.000 1.078 68 L CA 0.976 55.830 54.840 0.023 0.000 0.805 68 L CB -0.363 41.727 42.059 0.053 0.000 0.963 68 L HN 0.066 nan 8.230 nan 0.000 0.459 69 M N -1.313 118.270 119.600 -0.028 0.000 2.419 69 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 69 M C 1.701 177.965 176.300 -0.059 0.000 1.082 69 M CA 0.831 56.094 55.300 -0.061 0.000 1.119 69 M CB -0.032 32.529 32.600 -0.066 0.000 1.398 69 M HN 0.191 nan 8.290 nan 0.000 0.453 70 E N 0.562 120.737 120.200 -0.042 0.000 2.204 70 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 70 E C 1.931 178.507 176.600 -0.041 0.000 0.989 70 E CA 1.117 57.492 56.400 -0.043 0.000 0.824 70 E CB -0.031 29.652 29.700 -0.028 0.000 0.756 70 E HN 0.498 nan 8.360 nan 0.000 0.477 71 A N 0.154 122.966 122.820 -0.013 0.000 2.021 71 A HA 0.243 4.563 4.320 -0.001 0.000 0.216 71 A C 1.716 179.319 177.584 0.032 0.000 1.163 71 A CA 0.914 52.971 52.037 0.034 0.000 0.676 71 A CB 0.022 19.063 19.000 0.070 0.000 0.818 71 A HN 0.310 nan 8.150 nan 0.000 0.453 72 G N -0.423 108.360 108.800 -0.028 0.000 2.173 72 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.174 72 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.174 72 G C 0.091 174.965 174.900 -0.043 0.000 1.025 72 G CA -0.005 45.055 45.100 -0.066 0.000 0.706 72 G HN 1.329 nan 8.290 nan 0.000 0.499 73 I N -1.277 119.261 120.570 -0.054 0.000 2.577 73 I HA 0.823 4.992 4.170 -0.001 0.000 0.300 73 I C 0.132 176.125 176.117 -0.206 0.000 0.990 73 I CA -1.224 60.026 61.300 -0.083 0.000 1.283 73 I CB 1.107 39.086 38.000 -0.035 0.000 1.411 73 I HN 0.146 nan 8.210 nan 0.000 0.515 74 K N 5.893 126.094 120.400 -0.332 0.000 2.404 74 K HA 0.575 4.894 4.320 -0.001 0.000 0.257 74 K C -2.899 173.448 176.600 -0.421 0.000 1.026 74 K CA -1.540 54.324 56.287 -0.706 0.000 0.951 74 K CB 1.219 32.919 32.500 -1.334 0.000 1.203 74 K HN 0.404 nan 8.250 nan 0.000 0.446 75 P HA 0.310 nan 4.420 nan 0.000 0.296 75 P C -1.219 176.380 177.300 0.500 0.000 1.301 75 P CA -0.523 62.682 63.100 0.176 0.000 0.862 75 P CB 1.896 33.622 31.700 0.042 0.000 1.046 76 A N 2.939 125.969 122.820 0.350 0.000 2.386 76 A HA 0.640 4.960 4.320 -0.001 0.000 0.311 76 A C -1.578 176.126 177.584 0.199 0.000 1.068 76 A CA -0.554 51.691 52.037 0.346 0.000 0.743 76 A CB 0.907 20.048 19.000 0.235 0.000 1.258 76 A HN 0.447 nan 8.150 nan 0.000 0.429 77 Y N 1.906 122.290 120.300 0.139 0.000 2.593 77 Y HA 0.357 4.907 4.550 -0.001 0.000 0.331 77 Y C 0.344 176.243 175.900 -0.001 0.000 0.986 77 Y CA -0.546 57.579 58.100 0.043 0.000 1.262 77 Y CB 1.238 39.724 38.460 0.043 0.000 1.098 77 Y HN 0.403 nan 8.280 nan 0.000 0.506 78 V N 5.120 125.059 119.914 0.041 0.000 2.557 78 V HA -0.126 3.994 4.120 -0.001 0.000 0.301 78 V C -0.003 176.031 176.094 -0.100 0.000 1.026 78 V CA 0.536 62.849 62.300 0.021 0.000 1.137 78 V CB -0.586 31.216 31.823 -0.035 0.000 0.917 78 V HN 0.439 nan 8.190 nan 0.000 0.484 79 F N 2.172 122.172 119.950 0.084 0.000 2.492 79 F HA 0.440 4.967 4.527 -0.000 0.000 0.327 79 F C 0.618 176.453 175.800 0.059 0.000 1.079 79 F CA -0.888 57.163 58.000 0.085 0.000 0.967 79 F CB 1.313 40.357 39.000 0.074 0.000 1.169 79 F HN 0.432 nan 8.300 nan 0.000 0.472 80 D N 0.901 121.436 120.400 0.224 0.000 2.368 80 D HA 0.304 4.944 4.640 -0.001 0.000 0.240 80 D C 0.551 176.949 176.300 0.162 0.000 1.169 80 D CA 0.387 54.482 54.000 0.158 0.000 0.906 80 D CB 1.063 41.951 40.800 0.146 0.000 1.187 80 D HN 0.662 nan 8.370 nan 0.000 0.435 81 G N 0.191 109.050 108.800 0.098 0.000 3.374 81 G HA2 0.263 4.223 3.960 -0.001 0.000 0.200 81 G HA3 0.263 4.223 3.960 -0.001 0.000 0.200 81 G C -0.064 174.862 174.900 0.044 0.000 1.801 81 G CA 0.056 45.194 45.100 0.062 0.000 0.842 81 G HN 0.369 nan 8.290 nan 0.000 0.688 82 K N 1.300 121.706 120.400 0.010 0.000 2.109 82 K HA 0.508 4.827 4.320 -0.001 0.000 0.243 82 K C -2.236 174.354 176.600 -0.016 0.000 1.006 82 K CA -2.106 54.174 56.287 -0.011 0.000 0.917 82 K CB 1.073 33.547 32.500 -0.044 0.000 1.081 82 K HN 0.080 nan 8.250 nan 0.000 0.468 83 P HA -0.076 nan 4.420 nan 0.000 0.270 83 P C -2.057 175.115 177.300 -0.213 0.000 1.216 83 P CA -0.595 62.466 63.100 -0.065 0.000 0.788 83 P CB -0.154 31.516 31.700 -0.050 0.000 0.883 84 P HA -0.095 nan 4.420 nan 0.000 0.217 84 P C 0.299 177.219 177.300 -0.634 0.000 1.154 84 P CA 0.622 63.323 63.100 -0.665 0.000 0.841 84 P CB -0.046 30.982 31.700 -1.120 0.000 0.788 85 E N -0.286 119.766 120.200 -0.247 0.000 1.023 85 E HA -0.192 4.157 4.350 -0.001 0.000 0.325 85 E C -0.524 176.002 176.600 -0.123 0.000 1.202 85 E CA -0.077 56.306 56.400 -0.029 0.000 1.194 85 E CB -0.718 28.981 29.700 -0.001 0.000 0.609 85 E HN 0.257 nan 8.360 nan 0.000 0.338 86 F N 2.320 122.292 119.950 0.036 0.000 2.698 86 F HA 0.135 4.662 4.527 -0.001 0.000 0.295 86 F C 1.614 177.439 175.800 0.043 0.000 1.124 86 F CA -0.134 57.878 58.000 0.021 0.000 1.426 86 F CB 0.110 39.124 39.000 0.022 0.000 1.120 86 F HN 0.133 nan 8.300 nan 0.000 0.583 87 K N 1.289 121.847 120.400 0.263 0.000 2.202 87 K HA 0.104 4.424 4.320 -0.001 0.000 0.264 87 K C 0.666 177.321 176.600 0.093 0.000 1.010 87 K CA -0.155 56.233 56.287 0.167 0.000 0.940 87 K CB 0.630 33.239 32.500 0.181 0.000 0.983 87 K HN 0.022 nan 8.250 nan 0.000 0.475 88 R N 1.265 121.808 120.500 0.072 0.000 4.010 88 R HA -0.231 4.109 4.340 -0.001 0.000 0.409 88 R C -0.468 175.853 176.300 0.036 0.000 1.120 88 R CA 1.600 57.726 56.100 0.042 0.000 1.244 88 R CB -2.359 27.956 30.300 0.025 0.000 1.799 88 R HN 1.057 nan 8.270 nan 0.000 0.559 89 K N 1.015 121.442 120.400 0.045 0.000 5.898 89 K HA -0.172 4.148 4.320 -0.001 0.000 0.595 89 K C -0.601 176.013 176.600 0.023 0.000 1.356 89 K CA 1.090 57.399 56.287 0.036 0.000 1.535 89 K CB -0.435 32.085 32.500 0.032 0.000 1.834 89 K HN 0.383 nan 8.250 nan 0.000 0.372 90 E N 3.003 123.215 120.200 0.020 0.000 2.417 90 E HA 0.186 4.536 4.350 -0.001 0.000 0.261 90 E C 0.532 177.136 176.600 0.006 0.000 1.000 90 E CA 0.455 56.859 56.400 0.008 0.000 0.919 90 E CB 0.385 30.085 29.700 -0.000 0.000 0.955 90 E HN 0.457 nan 8.360 nan 0.000 0.455 91 L N 2.842 124.068 121.223 0.004 0.000 1.623 91 L HA -0.178 4.162 4.340 -0.001 0.000 0.464 91 L C 0.792 177.664 176.870 0.004 0.000 0.920 91 L CA 1.498 56.340 54.840 0.003 0.000 2.700 91 L CB -1.031 41.031 42.059 0.006 0.000 1.233 91 L HN 0.774 nan 8.230 nan 0.000 0.651 92 E N 0.327 120.530 120.200 0.006 0.000 3.522 92 E HA 0.242 4.592 4.350 -0.001 0.000 0.375 92 E C -0.143 176.459 176.600 0.005 0.000 0.507 92 E CA -0.586 55.817 56.400 0.005 0.000 1.936 92 E CB 0.267 29.971 29.700 0.007 0.000 2.246 92 E HN -0.043 nan 8.360 nan 0.000 0.492 93 K N 0.467 120.870 120.400 0.006 0.000 2.350 93 K HA 0.119 4.438 4.320 -0.001 0.000 0.279 93 K C -0.156 176.447 176.600 0.005 0.000 1.027 93 K CA 0.230 56.519 56.287 0.003 0.000 0.969 93 K CB 0.390 32.892 32.500 0.003 0.000 0.954 93 K HN 0.400 nan 8.250 nan 0.000 0.474 94 R N 0.244 120.742 120.500 -0.003 0.000 3.908 94 R HA -0.184 4.156 4.340 -0.001 0.000 0.381 94 R C -0.741 175.557 176.300 -0.002 0.000 1.135 94 R CA 0.629 56.726 56.100 -0.004 0.000 0.990 94 R CB -1.372 28.931 30.300 0.005 0.000 1.557 94 R HN 0.653 nan 8.270 nan 0.000 0.535 95 R N 1.333 121.831 120.500 -0.003 0.000 2.401 95 R HA 0.033 4.372 4.340 -0.001 0.000 0.299 95 R C -0.198 176.100 176.300 -0.005 0.000 1.064 95 R CA 0.018 56.115 56.100 -0.005 0.000 1.000 95 R CB 0.622 30.919 30.300 -0.005 0.000 0.973 95 R HN 0.052 nan 8.270 nan 0.000 0.438 96 E N 3.257 123.454 120.200 -0.005 0.000 2.445 96 E HA -0.057 4.293 4.350 -0.001 0.000 0.204 96 E C 0.822 177.421 176.600 -0.002 0.000 1.194 96 E CA 0.595 56.993 56.400 -0.003 0.000 0.950 96 E CB -0.092 29.606 29.700 -0.003 0.000 0.976 96 E HN 0.640 nan 8.360 nan 0.000 0.519 97 A N 1.638 124.457 122.820 -0.002 0.000 2.010 97 A HA -0.085 4.234 4.320 -0.001 0.000 0.204 97 A C 1.151 178.736 177.584 0.003 0.000 1.364 97 A CA 0.665 52.701 52.037 -0.001 0.000 0.622 97 A CB -0.219 18.781 19.000 -0.001 0.000 0.983 97 A HN 0.337 nan 8.150 nan 0.000 0.491 98 R N 1.501 122.003 120.500 0.004 0.000 4.164 98 R HA 0.145 4.485 4.340 -0.001 0.000 0.195 98 R C -0.361 175.947 176.300 0.013 0.000 1.712 98 R CA -0.161 55.944 56.100 0.008 0.000 1.457 98 R CB -0.401 29.904 30.300 0.009 0.000 1.387 98 R HN 0.575 nan 8.270 nan 0.000 0.785 99 E N 2.142 122.350 120.200 0.013 0.000 2.493 99 E HA -0.099 4.251 4.350 -0.001 0.000 0.255 99 E C -0.649 175.970 176.600 0.030 0.000 0.999 99 E CA -0.031 56.382 56.400 0.022 0.000 0.934 99 E CB 0.732 30.444 29.700 0.020 0.000 0.940 99 E HN 0.476 nan 8.360 nan 0.000 0.473 100 E N 3.001 123.227 120.200 0.043 0.000 2.529 100 E HA 0.086 4.435 4.350 -0.001 0.000 0.259 100 E C -0.619 176.016 176.600 0.057 0.000 0.966 100 E CA 0.367 56.799 56.400 0.052 0.000 0.937 100 E CB 0.376 30.119 29.700 0.071 0.000 0.923 100 E HN 0.580 nan 8.360 nan 0.000 0.468 101 A N 5.144 127.991 122.820 0.045 0.000 2.513 101 A HA -0.011 4.309 4.320 -0.001 0.000 0.274 101 A C -0.010 177.614 177.584 0.067 0.000 1.115 101 A CA 0.167 52.228 52.037 0.040 0.000 0.792 101 A CB -0.239 18.781 19.000 0.033 0.000 1.053 101 A HN 0.749 nan 8.150 nan 0.000 0.515 102 E N 2.953 123.200 120.200 0.078 0.000 1.858 102 E HA 0.117 4.466 4.350 -0.001 0.000 0.267 102 E C 0.755 177.450 176.600 0.159 0.000 1.215 102 E CA -0.453 56.035 56.400 0.147 0.000 0.952 102 E CB 0.220 30.045 29.700 0.208 0.000 1.058 102 E HN 0.638 nan 8.360 nan 0.000 0.407 103 L N 2.791 124.101 121.223 0.144 0.000 2.005 103 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 103 L C 0.949 177.906 176.870 0.145 0.000 1.072 103 L CA 1.728 56.647 54.840 0.132 0.000 0.744 103 L CB -0.703 41.415 42.059 0.099 0.000 0.895 103 L HN 0.373 nan 8.230 nan 0.000 0.433 104 K N -1.182 119.310 120.400 0.153 0.000 2.737 104 K HA -0.066 4.254 4.320 -0.001 0.000 0.251 104 K C 0.586 177.186 176.600 0.000 0.000 1.280 104 K CA -0.041 56.314 56.287 0.113 0.000 1.219 104 K CB -0.269 32.331 32.500 0.168 0.000 1.587 104 K HN 0.309 nan 8.250 nan 0.000 0.279 105 W N 0.546 121.707 121.300 -0.232 0.000 4.977 105 W HA 0.105 4.765 4.660 -0.001 0.000 0.185 105 W C 0.822 177.249 176.519 -0.152 0.000 1.003 105 W CA 0.124 57.240 57.345 -0.381 0.000 1.997 105 W CB 0.413 29.660 29.460 -0.355 0.000 0.712 105 W HN -0.102 nan 8.180 nan 0.000 1.014 106 K N 0.867 121.403 120.400 0.226 0.000 1.986 106 K HA -0.141 4.179 4.320 -0.001 0.000 0.215 106 K C 1.809 178.395 176.600 -0.023 0.000 1.033 106 K CA 1.489 57.831 56.287 0.091 0.000 0.962 106 K CB -1.069 31.578 32.500 0.246 0.000 0.755 106 K HN 0.150 nan 8.250 nan 0.000 0.444 107 E N 1.389 121.609 120.200 0.033 0.000 1.983 107 E HA -0.259 4.091 4.350 -0.001 0.000 0.208 107 E C 2.034 178.626 176.600 -0.012 0.000 1.006 107 E CA 1.603 58.012 56.400 0.015 0.000 0.872 107 E CB -0.281 29.441 29.700 0.037 0.000 0.806 107 E HN 0.308 nan 8.360 nan 0.000 0.510 108 A N 0.647 123.469 122.820 0.003 0.000 2.024 108 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 108 A C 2.322 179.885 177.584 -0.036 0.000 1.164 108 A CA 1.458 53.494 52.037 -0.003 0.000 0.643 108 A CB -0.311 18.704 19.000 0.025 0.000 0.806 108 A HN 0.389 nan 8.150 nan 0.000 0.451 109 L N -2.369 118.804 121.223 -0.084 0.000 2.356 109 L HA 0.138 4.478 4.340 -0.001 0.000 0.193 109 L C 2.940 179.700 176.870 -0.183 0.000 1.087 109 L CA 0.946 55.709 54.840 -0.129 0.000 0.817 109 L CB -0.761 41.191 42.059 -0.178 0.000 1.035 109 L HN 0.353 nan 8.230 nan 0.000 0.482 110 A N 0.376 123.018 122.820 -0.297 0.000 1.898 110 A HA -0.105 4.215 4.320 -0.001 0.000 0.214 110 A C 2.228 179.705 177.584 -0.178 0.000 1.183 110 A CA 0.934 52.785 52.037 -0.311 0.000 0.622 110 A CB -0.202 18.470 19.000 -0.546 0.000 0.824 110 A HN 0.217 nan 8.150 nan 0.000 0.444 111 K N -0.282 120.037 120.400 -0.135 0.000 2.063 111 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 111 K C 1.778 178.340 176.600 -0.063 0.000 1.048 111 K CA 1.339 57.579 56.287 -0.077 0.000 0.928 111 K CB -0.829 31.643 32.500 -0.047 0.000 0.713 111 K HN 0.433 nan 8.250 nan 0.000 0.442 112 G N 1.069 109.830 108.800 -0.065 0.000 2.843 112 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.205 112 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.205 112 G C 0.434 175.306 174.900 -0.047 0.000 1.160 112 G CA 0.666 45.738 45.100 -0.047 0.000 0.819 112 G HN 0.574 nan 8.290 nan 0.000 0.516 113 N N -2.581 116.086 118.700 -0.055 0.000 2.961 113 N HA -0.207 4.533 4.740 -0.001 0.000 0.223 113 N C 0.301 175.784 175.510 -0.045 0.000 0.866 113 N CA 1.332 54.356 53.050 -0.043 0.000 1.030 113 N CB -1.120 37.350 38.487 -0.028 0.000 1.037 113 N HN 0.542 nan 8.380 nan 0.000 0.608 114 L N -0.629 120.561 121.223 -0.054 0.000 2.319 114 L HA 0.540 4.879 4.340 -0.001 0.000 0.281 114 L C -0.063 176.776 176.870 -0.053 0.000 1.005 114 L CA -0.583 54.231 54.840 -0.043 0.000 0.828 114 L CB 1.674 43.715 42.059 -0.029 0.000 1.227 114 L HN -0.001 nan 8.230 nan 0.000 0.415 115 E N 2.820 122.999 120.200 -0.036 0.000 2.975 115 E HA -0.081 4.269 4.350 -0.001 0.000 0.301 115 E C 0.545 177.141 176.600 -0.007 0.000 1.554 115 E CA 0.103 56.486 56.400 -0.029 0.000 1.716 115 E CB 0.075 29.784 29.700 0.016 0.000 1.365 115 E HN 0.871 nan 8.360 nan 0.000 0.469 116 E N 1.534 121.740 120.200 0.009 0.000 2.106 116 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 116 E C 1.965 178.666 176.600 0.167 0.000 0.984 116 E CA 0.888 57.333 56.400 0.074 0.000 0.806 116 E CB 0.027 29.778 29.700 0.085 0.000 0.750 116 E HN 0.399 nan 8.360 nan 0.000 0.458 117 A N 2.234 125.079 122.820 0.041 0.000 2.009 117 A HA -0.302 4.018 4.320 -0.001 0.000 0.222 117 A C 2.167 179.783 177.584 0.054 0.000 1.175 117 A CA 2.002 53.949 52.037 -0.150 0.000 0.651 117 A CB -0.933 17.807 19.000 -0.434 0.000 0.815 117 A HN 0.402 nan 8.150 nan 0.000 0.459 118 R N 0.113 120.624 120.500 0.019 0.000 2.154 118 R HA -0.237 4.102 4.340 -0.001 0.000 0.248 118 R C 1.923 178.215 176.300 -0.014 0.000 1.155 118 R CA 2.022 58.028 56.100 -0.156 0.000 0.979 118 R CB -0.399 29.791 30.300 -0.183 0.000 0.869 118 R HN 0.582 nan 8.270 nan 0.000 0.452 119 K N 0.081 120.608 120.400 0.213 0.000 2.077 119 K HA -0.219 4.101 4.320 -0.001 0.000 0.213 119 K C 1.292 178.069 176.600 0.294 0.000 1.051 119 K CA 2.236 58.668 56.287 0.243 0.000 0.929 119 K CB -0.379 32.263 32.500 0.237 0.000 0.715 119 K HN 0.526 nan 8.250 nan 0.000 0.451 120 Y N -1.043 119.328 120.300 0.119 0.000 2.547 120 Y HA 0.280 4.829 4.550 -0.001 0.000 0.325 120 Y C 1.123 177.065 175.900 0.070 0.000 1.165 120 Y CA -0.642 57.522 58.100 0.106 0.000 1.300 120 Y CB 0.226 38.782 38.460 0.160 0.000 1.126 120 Y HN 0.135 nan 8.280 nan 0.000 0.513 121 A N -0.476 122.464 122.820 0.199 0.000 1.583 121 A HA -0.106 4.213 4.320 -0.001 0.000 0.191 121 A C 1.659 179.296 177.584 0.087 0.000 2.021 121 A CA -0.042 52.089 52.037 0.157 0.000 1.623 121 A CB -0.296 18.884 19.000 0.300 0.000 1.582 121 A HN 0.241 nan 8.150 nan 0.000 0.283 122 Q N 0.702 120.424 119.800 -0.130 0.000 2.167 122 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 122 Q C 1.011 176.993 176.000 -0.030 0.000 0.970 122 Q CA 1.299 57.009 55.803 -0.155 0.000 0.855 122 Q CB 0.005 28.484 28.738 -0.432 0.000 0.911 122 Q HN 0.534 nan 8.270 nan 0.000 0.438 123 R N 0.117 120.608 120.500 -0.015 0.000 3.463 123 R HA 0.438 4.778 4.340 -0.001 0.000 0.303 123 R C -1.503 174.828 176.300 0.051 0.000 1.370 123 R CA 0.581 56.691 56.100 0.017 0.000 1.524 123 R CB -0.171 30.127 30.300 -0.003 0.000 1.389 123 R HN 0.153 nan 8.270 nan 0.000 0.640 124 A N 0.878 123.739 122.820 0.069 0.000 1.776 124 A HA -0.075 4.244 4.320 -0.001 0.000 0.508 124 A C -0.149 177.480 177.584 0.075 0.000 0.147 124 A CA -0.573 51.507 52.037 0.072 0.000 0.280 124 A CB -1.135 17.900 19.000 0.058 0.000 2.874 124 A HN 0.368 nan 8.150 nan 0.000 0.457 125 T N 1.328 115.928 114.554 0.078 0.000 3.802 125 T HA 0.218 4.568 4.350 -0.001 0.000 0.243 125 T C 0.800 175.529 174.700 0.049 0.000 0.934 125 T CA 1.369 63.517 62.100 0.080 0.000 0.931 125 T CB -0.454 68.472 68.868 0.098 0.000 1.167 125 T HN 0.651 nan 8.240 nan 0.000 0.655 126 K N 0.499 120.920 120.400 0.034 0.000 2.761 126 K HA 0.373 4.693 4.320 -0.001 0.000 0.196 126 K C 0.256 176.858 176.600 0.003 0.000 1.134 126 K CA -0.027 56.269 56.287 0.015 0.000 1.082 126 K CB 0.215 32.721 32.500 0.010 0.000 0.768 126 K HN 0.161 nan 8.250 nan 0.000 0.475 127 V N -0.420 119.491 119.914 -0.004 0.000 4.566 127 V HA 0.201 4.321 4.120 -0.001 0.000 0.178 127 V C 0.168 176.204 176.094 -0.097 0.000 1.015 127 V CA -0.476 61.804 62.300 -0.033 0.000 1.443 127 V CB 0.026 31.849 31.823 -0.002 0.000 2.066 127 V HN 0.130 nan 8.190 nan 0.000 0.437 128 N N 1.660 120.238 118.700 -0.203 0.000 3.178 128 N HA 0.113 4.853 4.740 -0.001 0.000 0.300 128 N C 0.715 176.120 175.510 -0.176 0.000 1.242 128 N CA 0.114 52.970 53.050 -0.322 0.000 1.192 128 N CB 0.678 38.680 38.487 -0.809 0.000 1.463 128 N HN 0.523 nan 8.380 nan 0.000 0.539 129 E N 0.474 120.627 120.200 -0.078 0.000 2.204 129 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 129 E C 1.583 178.181 176.600 -0.003 0.000 0.989 129 E CA 0.595 56.989 56.400 -0.011 0.000 0.824 129 E CB 0.053 29.756 29.700 0.005 0.000 0.756 129 E HN 0.369 nan 8.360 nan 0.000 0.477 130 M N -0.140 119.439 119.600 -0.034 0.000 2.294 130 M HA -0.337 4.143 4.480 -0.001 0.000 0.249 130 M C 1.642 177.960 176.300 0.029 0.000 1.068 130 M CA 1.726 57.024 55.300 -0.004 0.000 1.063 130 M CB -0.314 32.256 32.600 -0.049 0.000 1.315 130 M HN 0.151 nan 8.290 nan 0.000 0.417 131 L N -0.346 120.841 121.223 -0.061 0.000 1.994 131 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 131 L C 2.249 179.177 176.870 0.095 0.000 1.071 131 L CA 2.130 56.897 54.840 -0.122 0.000 0.745 131 L CB -0.992 40.911 42.059 -0.261 0.000 0.892 131 L HN 0.567 nan 8.230 nan 0.000 0.431 132 I N -3.877 116.786 120.570 0.156 0.000 3.001 132 I HA -0.108 4.062 4.170 -0.001 0.000 0.268 132 I C 2.034 178.241 176.117 0.149 0.000 1.267 132 I CA 0.959 62.448 61.300 0.315 0.000 1.472 132 I CB -0.340 37.936 38.000 0.460 0.000 1.089 132 I HN 0.262 nan 8.210 nan 0.000 0.468 133 E N 1.389 121.638 120.200 0.082 0.000 2.076 133 E HA -0.155 4.195 4.350 -0.001 0.000 0.190 133 E C 1.459 178.099 176.600 0.067 0.000 0.979 133 E CA 1.022 57.433 56.400 0.017 0.000 0.807 133 E CB 0.144 29.857 29.700 0.022 0.000 0.761 133 E HN 0.472 nan 8.360 nan 0.000 0.454 134 D N -0.116 120.400 120.400 0.194 0.000 2.310 134 D HA -0.083 4.556 4.640 -0.001 0.000 0.212 134 D C 1.453 177.908 176.300 0.258 0.000 0.965 134 D CA 0.821 55.006 54.000 0.308 0.000 0.879 134 D CB 0.115 41.180 40.800 0.442 0.000 0.921 134 D HN 0.188 nan 8.370 nan 0.000 0.510 135 A N 0.548 123.511 122.820 0.239 0.000 1.887 135 A HA -0.048 4.272 4.320 -0.001 0.000 0.212 135 A C 2.082 179.720 177.584 0.089 0.000 1.198 135 A CA 0.730 52.907 52.037 0.232 0.000 0.628 135 A CB -0.132 19.099 19.000 0.384 0.000 0.847 135 A HN 0.016 nan 8.150 nan 0.000 0.449 136 K N 0.289 120.638 120.400 -0.085 0.000 2.152 136 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 136 K C 1.988 178.470 176.600 -0.197 0.000 1.048 136 K CA 1.639 57.752 56.287 -0.289 0.000 0.933 136 K CB -0.088 32.151 32.500 -0.435 0.000 0.721 136 K HN 0.427 nan 8.250 nan 0.000 0.447 137 K N 0.614 120.894 120.400 -0.201 0.000 1.963 137 K HA -0.124 4.196 4.320 -0.001 0.000 0.216 137 K C 2.016 178.442 176.600 -0.289 0.000 1.045 137 K CA 1.267 57.364 56.287 -0.317 0.000 0.954 137 K CB -0.474 31.683 32.500 -0.573 0.000 0.732 137 K HN 0.080 nan 8.250 nan 0.000 0.442 138 L N 1.191 122.252 121.223 -0.270 0.000 2.054 138 L HA -0.295 4.045 4.340 -0.001 0.000 0.220 138 L C 2.365 179.198 176.870 -0.060 0.000 1.081 138 L CA 1.254 56.024 54.840 -0.118 0.000 0.780 138 L CB -0.279 41.803 42.059 0.038 0.000 0.893 138 L HN 0.265 nan 8.230 nan 0.000 0.438 139 L N -0.769 120.430 121.223 -0.040 0.000 2.027 139 L HA -0.235 4.104 4.340 -0.001 0.000 0.206 139 L C 2.541 179.406 176.870 -0.009 0.000 1.074 139 L CA 1.749 56.585 54.840 -0.006 0.000 0.745 139 L CB -1.225 40.848 42.059 0.023 0.000 0.898 139 L HN 0.354 nan 8.230 nan 0.000 0.433 140 Q N -1.178 118.587 119.800 -0.058 0.000 2.123 140 Q HA -0.151 4.189 4.340 -0.001 0.000 0.199 140 Q C 2.094 178.060 176.000 -0.058 0.000 0.966 140 Q CA 0.941 56.709 55.803 -0.058 0.000 0.845 140 Q CB -0.042 28.642 28.738 -0.090 0.000 0.907 140 Q HN 0.277 nan 8.270 nan 0.000 0.439 141 L N 0.213 121.381 121.223 -0.092 0.000 2.275 141 L HA -0.102 4.238 4.340 -0.001 0.000 0.215 141 L C 1.973 178.826 176.870 -0.030 0.000 1.119 141 L CA 1.312 56.103 54.840 -0.082 0.000 0.790 141 L CB -0.374 41.605 42.059 -0.133 0.000 0.919 141 L HN 0.393 nan 8.230 nan 0.000 0.443 142 M N -2.221 117.379 119.600 0.000 0.000 2.453 142 M HA 0.444 4.924 4.480 -0.001 0.000 0.239 142 M C 1.123 177.470 176.300 0.077 0.000 1.151 142 M CA 0.527 55.862 55.300 0.058 0.000 0.989 142 M CB -0.197 32.472 32.600 0.115 0.000 1.548 142 M HN 0.127 nan 8.290 nan 0.000 0.479 143 G N 2.448 111.279 108.800 0.052 0.000 2.283 143 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.280 143 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.280 143 G C -0.289 174.688 174.900 0.129 0.000 1.029 143 G CA 0.025 45.164 45.100 0.065 0.000 0.840 143 G HN 0.548 nan 8.290 nan 0.000 0.505 144 I N 1.496 122.160 120.570 0.157 0.000 2.354 144 I HA 0.333 4.503 4.170 -0.001 0.000 0.292 144 I C -1.698 174.496 176.117 0.130 0.000 0.989 144 I CA -3.388 58.080 61.300 0.281 0.000 1.188 144 I CB 1.219 39.410 38.000 0.318 0.000 1.342 144 I HN -0.090 nan 8.210 nan 0.000 0.457 145 P HA 0.186 nan 4.420 nan 0.000 0.266 145 P C -0.339 177.040 177.300 0.133 0.000 1.195 145 P CA 0.155 63.222 63.100 -0.054 0.000 0.768 145 P CB 1.066 32.595 31.700 -0.286 0.000 0.838 146 I N 3.471 124.113 120.570 0.119 0.000 2.412 146 I HA 0.323 4.493 4.170 -0.001 0.000 0.296 146 I C 0.203 176.423 176.117 0.172 0.000 0.987 146 I CA -0.817 60.612 61.300 0.215 0.000 1.180 146 I CB 1.265 39.321 38.000 0.094 0.000 1.340 146 I HN 0.140 nan 8.210 nan 0.000 0.455 147 I N 5.634 126.337 120.570 0.221 0.000 2.468 147 I HA 0.224 4.394 4.170 -0.001 0.000 0.284 147 I C 0.047 176.276 176.117 0.186 0.000 1.038 147 I CA -0.310 61.072 61.300 0.136 0.000 1.083 147 I CB 1.385 39.372 38.000 -0.023 0.000 1.223 147 I HN 0.475 nan 8.210 nan 0.000 0.443 148 Q N 3.581 123.472 119.800 0.151 0.000 2.318 148 Q HA 0.858 5.198 4.340 -0.001 0.000 0.222 148 Q C -0.661 175.405 176.000 0.109 0.000 1.003 148 Q CA -0.452 55.438 55.803 0.145 0.000 0.936 148 Q CB 2.026 30.811 28.738 0.078 0.000 1.204 148 Q HN 0.746 nan 8.270 nan 0.000 0.524 149 A N 1.307 124.180 122.820 0.089 0.000 2.577 149 A HA 0.418 4.737 4.320 -0.001 0.000 0.297 149 A C -2.236 175.367 177.584 0.033 0.000 1.060 149 A CA -0.956 51.111 52.037 0.050 0.000 0.697 149 A CB 1.129 20.148 19.000 0.032 0.000 1.281 149 A HN 0.476 nan 8.150 nan 0.000 0.402 150 P HA -0.197 nan 4.420 nan 0.000 0.216 150 P C 0.911 178.206 177.300 -0.008 0.000 1.150 150 P CA 2.726 65.823 63.100 -0.005 0.000 0.843 150 P CB 0.338 32.026 31.700 -0.021 0.000 0.787 151 S N -2.309 113.391 115.700 -0.000 0.000 4.585 151 S HA 0.196 4.665 4.470 -0.001 0.000 0.155 151 S C 0.134 174.767 174.600 0.054 0.000 0.954 151 S CA -0.390 57.816 58.200 0.010 0.000 1.213 151 S CB -0.020 63.154 63.200 -0.042 0.000 1.901 151 S HN -0.098 nan 8.310 nan 0.000 0.805 152 E N 1.955 122.202 120.200 0.078 0.000 2.130 152 E HA 0.607 4.956 4.350 -0.001 0.000 0.284 152 E C 1.103 177.676 176.600 -0.045 0.000 1.018 152 E CA 0.329 56.781 56.400 0.086 0.000 0.817 152 E CB 0.996 30.829 29.700 0.222 0.000 1.078 152 E HN 0.559 nan 8.360 nan 0.000 0.396 153 G N 4.028 112.838 108.800 0.017 0.000 2.503 153 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.221 153 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.221 153 G C 0.973 175.846 174.900 -0.044 0.000 1.131 153 G CA 0.641 45.737 45.100 -0.008 0.000 0.756 153 G HN 0.541 nan 8.290 nan 0.000 0.572 154 E N 0.457 120.643 120.200 -0.023 0.000 2.299 154 E HA 0.105 4.455 4.350 -0.001 0.000 0.193 154 E C 2.885 179.441 176.600 -0.073 0.000 0.998 154 E CA 0.551 56.969 56.400 0.030 0.000 0.851 154 E CB -0.076 29.747 29.700 0.206 0.000 0.795 154 E HN 0.423 nan 8.360 nan 0.000 0.492 155 A N 1.683 124.190 122.820 -0.523 0.000 1.902 155 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 155 A C 2.224 179.679 177.584 -0.215 0.000 1.181 155 A CA 1.857 53.439 52.037 -0.757 0.000 0.623 155 A CB -0.426 17.777 19.000 -1.329 0.000 0.818 155 A HN 0.140 nan 8.150 nan 0.000 0.443 156 Q N 0.239 119.947 119.800 -0.154 0.000 2.020 156 Q HA -0.030 4.309 4.340 -0.001 0.000 0.202 156 Q C 1.952 177.962 176.000 0.017 0.000 0.982 156 Q CA 2.531 58.316 55.803 -0.031 0.000 0.838 156 Q CB -0.770 27.945 28.738 -0.039 0.000 0.899 156 Q HN 0.509 nan 8.270 nan 0.000 0.423 157 A N 0.096 122.903 122.820 -0.021 0.000 2.125 157 A HA 0.051 4.370 4.320 -0.001 0.000 0.219 157 A C 2.160 179.753 177.584 0.015 0.000 1.156 157 A CA 1.643 53.669 52.037 -0.017 0.000 0.671 157 A CB -0.905 18.077 19.000 -0.030 0.000 0.794 157 A HN 0.559 nan 8.150 nan 0.000 0.459 158 A N -1.253 121.599 122.820 0.054 0.000 1.874 158 A HA 0.040 4.360 4.320 -0.001 0.000 0.214 158 A C 2.060 179.707 177.584 0.106 0.000 1.189 158 A CA 1.328 53.418 52.037 0.088 0.000 0.615 158 A CB -0.822 18.271 19.000 0.155 0.000 0.830 158 A HN 0.696 nan 8.150 nan 0.000 0.443 159 Y N 0.367 120.670 120.300 0.005 0.000 2.114 159 Y HA -0.246 4.303 4.550 -0.001 0.000 0.282 159 Y C 2.225 178.144 175.900 0.031 0.000 1.165 159 Y CA 2.272 60.386 58.100 0.023 0.000 1.148 159 Y CB -0.407 38.065 38.460 0.021 0.000 0.972 159 Y HN 0.269 nan 8.280 nan 0.000 0.504 160 M N -0.484 119.077 119.600 -0.065 0.000 2.358 160 M HA -0.181 4.299 4.480 -0.001 0.000 0.264 160 M C 2.175 178.400 176.300 -0.125 0.000 1.064 160 M CA 1.543 56.742 55.300 -0.168 0.000 1.093 160 M CB -0.209 32.322 32.600 -0.116 0.000 1.401 160 M HN 0.506 nan 8.290 nan 0.000 0.440 161 A N -0.787 121.986 122.820 -0.079 0.000 1.997 161 A HA -0.018 4.302 4.320 -0.001 0.000 0.212 161 A C 2.154 179.699 177.584 -0.066 0.000 1.178 161 A CA 1.070 53.073 52.037 -0.056 0.000 0.698 161 A CB -0.370 18.602 19.000 -0.047 0.000 0.842 161 A HN 0.478 nan 8.150 nan 0.000 0.458 162 S N 0.292 115.948 115.700 -0.073 0.000 2.345 162 S HA -0.033 4.437 4.470 -0.001 0.000 0.220 162 S C 0.941 175.491 174.600 -0.083 0.000 1.031 162 S CA 0.827 58.994 58.200 -0.055 0.000 0.996 162 S CB -0.374 62.816 63.200 -0.017 0.000 0.882 162 S HN 0.310 nan 8.310 nan 0.000 0.445 163 K N 2.723 123.013 120.400 -0.183 0.000 2.363 163 K HA 0.363 4.682 4.320 -0.001 0.000 0.289 163 K C 0.799 177.327 176.600 -0.120 0.000 1.063 163 K CA 0.055 56.222 56.287 -0.199 0.000 0.967 163 K CB 0.155 32.378 32.500 -0.462 0.000 0.987 163 K HN 0.344 nan 8.250 nan 0.000 0.473 164 G N 3.655 112.429 108.800 -0.043 0.000 3.327 164 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.218 164 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.218 164 G C 0.272 175.193 174.900 0.035 0.000 1.261 164 G CA -0.088 45.013 45.100 0.003 0.000 1.438 164 G HN 0.681 nan 8.290 nan 0.000 0.530 165 D N -0.625 119.796 120.400 0.036 0.000 2.277 165 D HA -0.013 4.626 4.640 -0.001 0.000 0.208 165 D C 0.846 177.217 176.300 0.118 0.000 0.962 165 D CA 0.726 54.787 54.000 0.102 0.000 0.865 165 D CB 0.747 41.649 40.800 0.170 0.000 0.939 165 D HN 0.195 nan 8.370 nan 0.000 0.510 166 V N 0.767 120.729 119.914 0.080 0.000 2.823 166 V HA 0.066 4.186 4.120 -0.001 0.000 0.312 166 V C 0.541 176.709 176.094 0.124 0.000 1.072 166 V CA -0.894 61.465 62.300 0.099 0.000 0.937 166 V CB 2.274 34.127 31.823 0.049 0.000 1.013 166 V HN -0.072 nan 8.190 nan 0.000 0.430 167 Y N 3.274 123.581 120.300 0.012 0.000 2.092 167 Y HA 0.395 4.945 4.550 -0.001 0.000 0.282 167 Y C 0.789 176.688 175.900 -0.003 0.000 1.126 167 Y CA 1.236 59.337 58.100 0.002 0.000 1.111 167 Y CB 0.114 38.571 38.460 -0.005 0.000 0.987 167 Y HN 0.745 nan 8.280 nan 0.000 0.489 168 A N -0.820 122.012 122.820 0.020 0.000 2.606 168 A HA 0.579 4.898 4.320 -0.001 0.000 0.293 168 A C -0.278 177.286 177.584 -0.033 0.000 1.082 168 A CA -0.295 51.682 52.037 -0.099 0.000 0.685 168 A CB 0.255 19.126 19.000 -0.215 0.000 1.284 168 A HN 0.357 nan 8.150 nan 0.000 0.408 169 S N 0.198 115.871 115.700 -0.044 0.000 2.580 169 S HA 0.620 5.089 4.470 -0.001 0.000 0.266 169 S C 0.309 174.879 174.600 -0.050 0.000 1.354 169 S CA 0.241 58.419 58.200 -0.037 0.000 1.008 169 S CB 0.889 64.080 63.200 -0.016 0.000 0.898 169 S HN 2.275 nan 8.310 nan 0.000 0.555 170 A N 0.152 122.927 122.820 -0.075 0.000 2.498 170 A HA 0.908 5.227 4.320 -0.001 0.000 0.298 170 A C -0.166 177.344 177.584 -0.122 0.000 1.075 170 A CA -0.162 51.818 52.037 -0.095 0.000 0.714 170 A CB 1.617 20.552 19.000 -0.108 0.000 1.299 170 A HN 2.081 nan 8.150 nan 0.000 0.407 171 S N -0.247 115.360 115.700 -0.155 0.000 2.718 171 S HA 0.206 4.675 4.470 -0.001 0.000 0.271 171 S C -0.716 173.697 174.600 -0.311 0.000 0.999 171 S CA -0.089 57.989 58.200 -0.203 0.000 0.899 171 S CB 0.247 63.361 63.200 -0.144 0.000 1.148 171 S HN 0.643 nan 8.310 nan 0.000 0.463 172 Q N 0.682 120.199 119.800 -0.471 0.000 2.324 172 Q HA 0.242 4.582 4.340 -0.001 0.000 0.207 172 Q C -0.264 175.300 176.000 -0.727 0.000 0.928 172 Q CA 0.629 55.946 55.803 -0.810 0.000 0.890 172 Q CB -0.299 27.440 28.738 -1.664 0.000 1.001 172 Q HN 0.689 nan 8.270 nan 0.000 0.517 173 D N 0.255 120.393 120.400 -0.436 0.000 2.382 173 D HA -0.012 4.628 4.640 -0.001 0.000 0.240 173 D C 0.370 176.505 176.300 -0.275 0.000 1.146 173 D CA 0.120 53.961 54.000 -0.266 0.000 0.897 173 D CB 0.553 41.320 40.800 -0.055 0.000 1.197 173 D HN 0.081 nan 8.370 nan 0.000 0.432 174 Y N 0.248 120.555 120.300 0.011 0.000 2.490 174 Y HA -0.004 4.546 4.550 -0.001 0.000 0.281 174 Y C 1.511 177.408 175.900 -0.005 0.000 1.174 174 Y CA -0.080 58.014 58.100 -0.009 0.000 1.295 174 Y CB -0.030 38.415 38.460 -0.026 0.000 1.062 174 Y HN 0.279 nan 8.280 nan 0.000 0.522 175 D N -0.355 120.131 120.400 0.142 0.000 2.239 175 D HA -0.212 4.428 4.640 -0.001 0.000 0.202 175 D C 2.101 178.550 176.300 0.249 0.000 0.993 175 D CA 1.902 55.994 54.000 0.153 0.000 0.874 175 D CB -0.186 40.792 40.800 0.297 0.000 0.922 175 D HN 0.331 nan 8.370 nan 0.000 0.464 176 S N -0.179 115.681 115.700 0.266 0.000 2.423 176 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 176 S C 1.779 176.485 174.600 0.177 0.000 1.014 176 S CA 0.370 58.739 58.200 0.283 0.000 0.965 176 S CB -0.167 63.127 63.200 0.157 0.000 0.785 176 S HN 0.096 nan 8.310 nan 0.000 0.495 177 L N 0.819 122.101 121.223 0.098 0.000 2.093 177 L HA 0.097 4.437 4.340 -0.001 0.000 0.208 177 L C 2.219 179.079 176.870 -0.016 0.000 1.085 177 L CA 1.011 55.871 54.840 0.034 0.000 0.755 177 L CB -1.692 40.367 42.059 0.001 0.000 0.904 177 L HN 0.270 nan 8.230 nan 0.000 0.435 178 L N -1.195 119.970 121.223 -0.097 0.000 1.989 178 L HA -0.168 4.172 4.340 -0.001 0.000 0.211 178 L C 2.246 179.058 176.870 -0.096 0.000 1.071 178 L CA 1.700 56.393 54.840 -0.244 0.000 0.749 178 L CB -1.120 40.598 42.059 -0.568 0.000 0.890 178 L HN 0.121 nan 8.230 nan 0.000 0.431 179 F N -0.737 119.281 119.950 0.114 0.000 2.805 179 F HA 0.140 4.667 4.527 -0.001 0.000 0.301 179 F C 1.814 177.648 175.800 0.057 0.000 1.196 179 F CA 0.496 58.543 58.000 0.078 0.000 1.439 179 F CB -0.200 38.833 39.000 0.055 0.000 1.117 179 F HN 0.297 nan 8.300 nan 0.000 0.581 180 G N -0.096 108.814 108.800 0.183 0.000 2.259 180 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 180 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 180 G C 0.451 175.404 174.900 0.087 0.000 1.001 180 G CA -0.374 44.800 45.100 0.123 0.000 0.627 180 G HN 0.551 nan 8.290 nan 0.000 0.501 181 A N 1.802 124.680 122.820 0.097 0.000 2.580 181 A HA 0.492 4.811 4.320 -0.001 0.000 0.244 181 A C 0.129 177.716 177.584 0.004 0.000 1.045 181 A CA 0.603 52.667 52.037 0.046 0.000 0.761 181 A CB 0.346 19.373 19.000 0.045 0.000 0.962 181 A HN 0.292 nan 8.150 nan 0.000 0.512 182 P HA -0.037 nan 4.420 nan 0.000 0.220 182 P C 0.391 177.635 177.300 -0.094 0.000 1.152 182 P CA 1.001 64.069 63.100 -0.053 0.000 0.812 182 P CB 0.401 32.065 31.700 -0.060 0.000 0.792 183 R N -0.820 119.598 120.500 -0.136 0.000 2.795 183 R HA 0.653 4.993 4.340 -0.001 0.000 0.275 183 R C -1.325 174.902 176.300 -0.121 0.000 0.981 183 R CA -0.895 55.093 56.100 -0.186 0.000 0.917 183 R CB 1.943 31.998 30.300 -0.408 0.000 1.202 183 R HN -0.056 nan 8.270 nan 0.000 0.469 184 L N 2.782 123.959 121.223 -0.076 0.000 2.431 184 L HA 0.621 4.961 4.340 -0.001 0.000 0.266 184 L C -1.659 175.196 176.870 -0.026 0.000 0.978 184 L CA -0.365 54.458 54.840 -0.029 0.000 0.822 184 L CB 2.027 44.107 42.059 0.035 0.000 1.310 184 L HN 0.593 nan 8.230 nan 0.000 0.409 185 I N 4.345 124.898 120.570 -0.027 0.000 2.466 185 I HA 0.527 4.697 4.170 -0.001 0.000 0.289 185 I C -0.298 175.793 176.117 -0.043 0.000 1.026 185 I CA -0.592 60.700 61.300 -0.013 0.000 1.078 185 I CB 1.854 39.862 38.000 0.013 0.000 1.249 185 I HN 0.595 nan 8.210 nan 0.000 0.429 186 R N 3.754 124.231 120.500 -0.040 0.000 2.758 186 R HA 0.491 4.830 4.340 -0.001 0.000 0.265 186 R C 0.281 176.540 176.300 -0.068 0.000 1.016 186 R CA -0.830 55.218 56.100 -0.087 0.000 1.040 186 R CB 0.693 30.950 30.300 -0.073 0.000 1.152 186 R HN 0.606 nan 8.270 nan 0.000 0.503 187 N N -0.406 118.237 118.700 -0.095 0.000 2.857 187 N HA -0.225 4.514 4.740 -0.001 0.000 0.242 187 N C 0.721 176.223 175.510 -0.014 0.000 0.983 187 N CA 0.906 53.931 53.050 -0.043 0.000 0.934 187 N CB -1.183 37.302 38.487 -0.003 0.000 1.115 187 N HN 0.558 nan 8.380 nan 0.000 0.593 188 L N 0.482 121.691 121.223 -0.023 0.000 1.971 188 L HA -0.225 4.115 4.340 -0.001 0.000 0.215 188 L C 2.250 179.156 176.870 0.060 0.000 1.072 188 L CA 2.410 57.257 54.840 0.011 0.000 0.758 188 L CB -0.871 41.181 42.059 -0.010 0.000 0.889 188 L HN 0.517 nan 8.230 nan 0.000 0.433 189 T N -1.453 113.126 114.554 0.041 0.000 2.969 189 T HA -0.182 4.168 4.350 -0.001 0.000 0.271 189 T C 1.107 175.948 174.700 0.234 0.000 1.127 189 T CA 1.350 63.538 62.100 0.147 0.000 1.102 189 T CB -0.655 68.098 68.868 -0.192 0.000 0.855 189 T HN 0.621 nan 8.240 nan 0.000 0.536 190 I N -1.627 119.015 120.570 0.121 0.000 3.171 190 I HA 0.347 4.517 4.170 -0.001 0.000 0.329 190 I C -0.838 175.331 176.117 0.086 0.000 1.522 190 I CA -0.954 60.422 61.300 0.127 0.000 0.948 190 I CB 0.193 38.251 38.000 0.097 0.000 1.527 190 I HN -0.220 nan 8.210 nan 0.000 0.547 191 T N 2.045 116.646 114.554 0.078 0.000 2.793 191 T HA 0.544 4.893 4.350 -0.001 0.000 0.289 191 T C 0.589 175.321 174.700 0.054 0.000 0.956 191 T CA 0.319 62.452 62.100 0.055 0.000 1.177 191 T CB 0.877 69.775 68.868 0.050 0.000 0.897 191 T HN 0.732 nan 8.240 nan 0.000 0.533 192 G N 1.910 110.737 108.800 0.045 0.000 2.731 192 G HA2 0.511 4.471 3.960 -0.001 0.000 0.309 192 G HA3 0.511 4.471 3.960 -0.001 0.000 0.309 192 G C -1.293 173.625 174.900 0.030 0.000 1.273 192 G CA -0.982 44.142 45.100 0.039 0.000 0.798 192 G HN 0.335 nan 8.290 nan 0.000 0.509 193 K N 1.190 121.605 120.400 0.025 0.000 2.110 193 K HA 0.256 4.575 4.320 -0.001 0.000 0.260 193 K C 1.667 178.278 176.600 0.018 0.000 1.126 193 K CA -0.255 56.043 56.287 0.019 0.000 1.005 193 K CB 0.271 32.779 32.500 0.013 0.000 1.336 193 K HN 0.515 nan 8.250 nan 0.000 0.369 194 R N 1.879 122.390 120.500 0.019 0.000 2.189 194 R HA -0.266 4.074 4.340 -0.001 0.000 0.252 194 R C 0.675 176.984 176.300 0.015 0.000 1.134 194 R CA 1.806 57.916 56.100 0.018 0.000 0.954 194 R CB 0.122 30.432 30.300 0.016 0.000 0.890 194 R HN 0.326 nan 8.270 nan 0.000 0.443 195 K N -0.116 120.291 120.400 0.012 0.000 2.585 195 K HA -0.071 4.248 4.320 -0.001 0.000 0.194 195 K C 0.180 176.784 176.600 0.008 0.000 1.037 195 K CA 0.586 56.878 56.287 0.009 0.000 0.964 195 K CB 0.033 32.537 32.500 0.007 0.000 0.787 195 K HN 0.213 nan 8.250 nan 0.000 0.488 196 M N 1.647 121.253 119.600 0.010 0.000 2.066 196 M HA 0.186 4.666 4.480 -0.001 0.000 0.340 196 M C -1.480 174.825 176.300 0.008 0.000 1.053 196 M CA -3.404 51.901 55.300 0.008 0.000 0.983 196 M CB 0.636 33.241 32.600 0.008 0.000 1.520 196 M HN -0.254 nan 8.290 nan 0.000 0.428 197 P HA -0.173 nan 4.420 nan 0.000 0.226 197 P C 0.507 177.812 177.300 0.008 0.000 1.154 197 P CA 1.488 64.592 63.100 0.006 0.000 0.918 197 P CB 0.324 32.026 31.700 0.003 0.000 0.790 198 G N -2.733 106.073 108.800 0.009 0.000 2.646 198 G HA2 0.499 4.458 3.960 -0.001 0.000 0.291 198 G HA3 0.499 4.458 3.960 -0.001 0.000 0.291 198 G C -0.351 174.558 174.900 0.015 0.000 1.445 198 G CA -0.012 45.095 45.100 0.012 0.000 0.814 198 G HN 0.154 nan 8.290 nan 0.000 0.495 199 K N -0.852 119.561 120.400 0.021 0.000 2.755 199 K HA 0.479 4.799 4.320 -0.001 0.000 0.214 199 K C -0.617 176.003 176.600 0.033 0.000 1.572 199 K CA 0.745 57.049 56.287 0.029 0.000 1.020 199 K CB 1.025 33.548 32.500 0.039 0.000 1.905 199 K HN 0.635 nan 8.250 nan 0.000 0.467 200 D N -0.667 119.758 120.400 0.041 0.000 3.085 200 D HA 0.235 4.875 4.640 -0.001 0.000 0.268 200 D C -1.944 174.402 176.300 0.078 0.000 0.961 200 D CA 0.159 54.188 54.000 0.049 0.000 0.800 200 D CB 0.765 41.600 40.800 0.059 0.000 2.858 200 D HN 0.150 nan 8.370 nan 0.000 0.491 201 V N 2.876 122.852 119.914 0.102 0.000 3.278 201 V HA 0.356 4.475 4.120 -0.001 0.000 0.276 201 V C -1.061 175.171 176.094 0.230 0.000 1.848 201 V CA -0.437 61.965 62.300 0.170 0.000 0.998 201 V CB 1.217 33.103 31.823 0.106 0.000 1.233 201 V HN 0.776 nan 8.190 nan 0.000 0.482 202 Y N 0.536 120.826 120.300 -0.017 0.000 2.453 202 Y HA 0.308 4.857 4.550 -0.001 0.000 0.273 202 Y C 1.516 177.415 175.900 -0.001 0.000 1.130 202 Y CA 1.655 59.742 58.100 -0.022 0.000 1.271 202 Y CB 0.512 38.937 38.460 -0.059 0.000 1.253 202 Y HN 0.387 nan 8.280 nan 0.000 0.512 203 V N -0.201 119.815 119.914 0.170 0.000 2.693 203 V HA 0.041 4.160 4.120 -0.001 0.000 0.223 203 V C -0.777 175.361 176.094 0.073 0.000 1.131 203 V CA 0.852 63.211 62.300 0.098 0.000 1.177 203 V CB 0.435 32.316 31.823 0.097 0.000 0.852 203 V HN 0.455 nan 8.190 nan 0.000 0.507 204 E N 0.210 120.450 120.200 0.066 0.000 2.522 204 E HA 0.173 4.523 4.350 -0.001 0.000 0.315 204 E C -0.062 176.565 176.600 0.044 0.000 0.917 204 E CA -0.468 55.962 56.400 0.050 0.000 0.796 204 E CB 0.532 30.255 29.700 0.038 0.000 1.323 204 E HN 0.365 nan 8.360 nan 0.000 0.397 205 I N -0.333 120.264 120.570 0.045 0.000 3.578 205 I HA -0.319 3.851 4.170 -0.001 0.000 0.309 205 I C -0.195 175.943 176.117 0.034 0.000 1.084 205 I CA 1.628 62.952 61.300 0.041 0.000 1.494 205 I CB -1.226 36.798 38.000 0.039 0.000 1.172 205 I HN 0.610 nan 8.210 nan 0.000 0.578 206 K N 1.855 122.273 120.400 0.030 0.000 2.371 206 K HA 0.575 4.895 4.320 -0.001 0.000 0.251 206 K C -2.751 173.863 176.600 0.024 0.000 0.934 206 K CA -2.268 54.035 56.287 0.026 0.000 0.798 206 K CB 2.133 34.647 32.500 0.023 0.000 1.204 206 K HN -0.085 nan 8.250 nan 0.000 0.427 207 P HA 0.003 nan 4.420 nan 0.000 0.269 207 P C -1.193 176.121 177.300 0.023 0.000 1.263 207 P CA 0.133 63.245 63.100 0.019 0.000 0.813 207 P CB 0.338 32.051 31.700 0.021 0.000 0.868 208 E N 3.523 123.738 120.200 0.025 0.000 2.283 208 E HA 0.475 4.825 4.350 -0.001 0.000 0.271 208 E C -0.808 175.812 176.600 0.033 0.000 1.031 208 E CA -1.219 55.200 56.400 0.032 0.000 0.868 208 E CB 1.196 30.920 29.700 0.040 0.000 1.094 208 E HN 0.246 nan 8.360 nan 0.000 0.401 209 L N 2.350 123.594 121.223 0.035 0.000 2.325 209 L HA 0.366 4.706 4.340 -0.001 0.000 0.281 209 L C -1.446 175.436 176.870 0.019 0.000 1.004 209 L CA -0.768 54.089 54.840 0.028 0.000 0.823 209 L CB 1.753 43.838 42.059 0.043 0.000 1.236 209 L HN 0.453 nan 8.230 nan 0.000 0.415 210 V N 6.075 126.000 119.914 0.020 0.000 2.398 210 V HA 0.526 4.645 4.120 -0.001 0.000 0.286 210 V C -0.340 175.745 176.094 -0.016 0.000 1.026 210 V CA -0.522 61.789 62.300 0.020 0.000 0.868 210 V CB 1.826 33.696 31.823 0.079 0.000 0.982 210 V HN 0.575 nan 8.190 nan 0.000 0.443 211 V N 6.170 126.065 119.914 -0.031 0.000 2.459 211 V HA 0.285 4.405 4.120 -0.001 0.000 0.295 211 V C 0.776 176.843 176.094 -0.045 0.000 1.029 211 V CA -0.356 61.913 62.300 -0.050 0.000 0.874 211 V CB 1.702 33.497 31.823 -0.047 0.000 0.985 211 V HN 0.774 nan 8.190 nan 0.000 0.438 212 L N 3.316 124.512 121.223 -0.045 0.000 2.141 212 L HA -0.050 4.290 4.340 -0.001 0.000 0.209 212 L C 1.750 178.599 176.870 -0.036 0.000 1.094 212 L CA 1.932 56.749 54.840 -0.038 0.000 0.763 212 L CB -0.442 41.600 42.059 -0.027 0.000 0.908 212 L HN 0.794 nan 8.230 nan 0.000 0.437 213 D N -0.291 120.089 120.400 -0.033 0.000 2.103 213 D HA -0.237 4.403 4.640 -0.001 0.000 0.190 213 D C 2.031 178.314 176.300 -0.028 0.000 0.997 213 D CA 1.922 55.906 54.000 -0.026 0.000 0.833 213 D CB -0.130 40.657 40.800 -0.021 0.000 0.961 213 D HN 0.460 nan 8.370 nan 0.000 0.447 214 E N -0.070 120.112 120.200 -0.030 0.000 2.150 214 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 214 E C 2.132 178.707 176.600 -0.040 0.000 0.985 214 E CA 0.390 56.772 56.400 -0.030 0.000 0.814 214 E CB 0.151 29.836 29.700 -0.026 0.000 0.752 214 E HN 0.127 nan 8.360 nan 0.000 0.466 215 V N 1.318 121.201 119.914 -0.051 0.000 2.548 215 V HA -0.189 3.931 4.120 -0.001 0.000 0.249 215 V C 2.148 178.205 176.094 -0.061 0.000 1.055 215 V CA 1.181 63.440 62.300 -0.070 0.000 1.065 215 V CB -0.221 31.547 31.823 -0.092 0.000 0.681 215 V HN 0.273 nan 8.190 nan 0.000 0.462 216 L N -0.776 120.418 121.223 -0.049 0.000 2.131 216 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 216 L C 2.542 179.393 176.870 -0.032 0.000 1.087 216 L CA 1.305 56.120 54.840 -0.041 0.000 0.767 216 L CB -0.499 41.540 42.059 -0.033 0.000 0.917 216 L HN 0.273 nan 8.230 nan 0.000 0.441 217 K N -0.025 120.358 120.400 -0.028 0.000 2.009 217 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 217 K C 2.039 178.625 176.600 -0.023 0.000 1.049 217 K CA 1.274 57.548 56.287 -0.022 0.000 0.929 217 K CB -0.064 32.425 32.500 -0.019 0.000 0.714 217 K HN 0.211 nan 8.250 nan 0.000 0.440 218 E N 0.840 121.023 120.200 -0.029 0.000 2.110 218 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 218 E C 1.854 178.435 176.600 -0.032 0.000 0.988 218 E CA 0.941 57.323 56.400 -0.030 0.000 0.804 218 E CB -0.023 29.657 29.700 -0.035 0.000 0.745 218 E HN 0.323 nan 8.360 nan 0.000 0.458 219 L N 0.445 121.644 121.223 -0.039 0.000 2.627 219 L HA 0.009 4.349 4.340 -0.001 0.000 0.233 219 L C 0.294 177.147 176.870 -0.028 0.000 1.144 219 L CA -0.021 54.795 54.840 -0.040 0.000 0.892 219 L CB -0.191 41.835 42.059 -0.055 0.000 1.039 219 L HN -0.048 nan 8.230 nan 0.000 0.442 220 K N 1.061 121.448 120.400 -0.021 0.000 3.100 220 K HA -0.207 4.112 4.320 -0.001 0.000 0.261 220 K C -0.175 176.419 176.600 -0.010 0.000 0.920 220 K CA 0.883 57.162 56.287 -0.013 0.000 0.683 220 K CB -1.293 31.202 32.500 -0.007 0.000 1.349 220 K HN 0.609 nan 8.250 nan 0.000 0.473 221 I N -5.851 114.709 120.570 -0.017 0.000 3.550 221 I HA 0.685 4.855 4.170 -0.001 0.000 0.307 221 I C -0.241 175.864 176.117 -0.019 0.000 1.178 221 I CA -1.008 60.283 61.300 -0.016 0.000 1.001 221 I CB 2.503 40.491 38.000 -0.020 0.000 1.360 221 I HN -0.032 nan 8.210 nan 0.000 0.477 222 T N -2.348 112.194 114.554 -0.019 0.000 2.853 222 T HA 0.450 4.800 4.350 -0.001 0.000 0.311 222 T C 0.332 175.019 174.700 -0.021 0.000 1.307 222 T CA -0.818 61.271 62.100 -0.018 0.000 1.019 222 T CB 2.420 71.282 68.868 -0.009 0.000 1.264 222 T HN 0.713 nan 8.240 nan 0.000 0.497 223 R N 0.874 121.362 120.500 -0.020 0.000 2.224 223 R HA -0.307 4.032 4.340 -0.001 0.000 0.251 223 R C 2.314 178.600 176.300 -0.023 0.000 1.123 223 R CA 2.699 58.784 56.100 -0.025 0.000 0.944 223 R CB -0.559 29.738 30.300 -0.006 0.000 0.910 223 R HN 0.943 nan 8.270 nan 0.000 0.440 224 E N 0.458 120.657 120.200 -0.001 0.000 2.265 224 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 224 E C 1.334 177.933 176.600 -0.002 0.000 0.996 224 E CA 1.330 57.736 56.400 0.011 0.000 0.832 224 E CB 0.113 29.831 29.700 0.029 0.000 0.756 224 E HN 0.130 nan 8.360 nan 0.000 0.491 225 K N 0.554 120.947 120.400 -0.013 0.000 2.021 225 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 225 K C 2.197 178.767 176.600 -0.051 0.000 1.047 225 K CA 0.936 57.211 56.287 -0.019 0.000 0.943 225 K CB -0.948 31.543 32.500 -0.015 0.000 0.725 225 K HN 0.216 nan 8.250 nan 0.000 0.439 226 L N 1.588 122.770 121.223 -0.068 0.000 2.137 226 L HA -0.180 4.160 4.340 -0.001 0.000 0.213 226 L C 2.133 178.906 176.870 -0.161 0.000 1.085 226 L CA 1.345 56.120 54.840 -0.108 0.000 0.760 226 L CB -0.242 41.750 42.059 -0.112 0.000 0.893 226 L HN 0.119 nan 8.230 nan 0.000 0.434 227 I N -1.160 119.315 120.570 -0.158 0.000 2.353 227 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 227 I C 2.217 178.227 176.117 -0.177 0.000 1.119 227 I CA 1.127 62.284 61.300 -0.237 0.000 1.417 227 I CB -0.348 37.571 38.000 -0.135 0.000 1.078 227 I HN 0.283 nan 8.210 nan 0.000 0.421 228 E N 0.707 120.857 120.200 -0.085 0.000 2.204 228 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 228 E C 2.015 178.568 176.600 -0.077 0.000 0.989 228 E CA 0.888 57.259 56.400 -0.047 0.000 0.824 228 E CB -0.063 29.639 29.700 0.003 0.000 0.756 228 E HN 0.336 nan 8.360 nan 0.000 0.477 229 L N 0.915 122.077 121.223 -0.102 0.000 1.976 229 L HA -0.093 4.247 4.340 -0.001 0.000 0.209 229 L C 2.236 179.022 176.870 -0.140 0.000 1.071 229 L CA 2.302 57.077 54.840 -0.109 0.000 0.746 229 L CB -0.884 41.110 42.059 -0.109 0.000 0.890 229 L HN 0.014 nan 8.230 nan 0.000 0.432 230 A N 0.037 122.741 122.820 -0.193 0.000 1.978 230 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 230 A C 2.186 179.662 177.584 -0.180 0.000 1.170 230 A CA 1.961 53.868 52.037 -0.217 0.000 0.636 230 A CB -0.921 17.867 19.000 -0.352 0.000 0.810 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 I N -0.329 120.145 120.570 -0.160 0.000 2.315 231 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 231 I C 2.390 178.448 176.117 -0.098 0.000 1.117 231 I CA 1.009 62.259 61.300 -0.084 0.000 1.404 231 I CB -1.342 36.633 38.000 -0.042 0.000 1.071 231 I HN 0.312 nan 8.210 nan 0.000 0.419 232 L N 0.012 121.157 121.223 -0.130 0.000 1.973 232 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 232 L C 2.739 179.506 176.870 -0.172 0.000 1.073 232 L CA 0.898 55.621 54.840 -0.196 0.000 0.746 232 L CB -0.817 41.112 42.059 -0.217 0.000 0.891 232 L HN -0.024 nan 8.230 nan 0.000 0.433 233 V N -0.159 119.673 119.914 -0.137 0.000 2.233 233 V HA -0.212 3.908 4.120 -0.001 0.000 0.252 233 V C 0.976 177.018 176.094 -0.087 0.000 1.063 233 V CA 1.734 63.969 62.300 -0.108 0.000 1.032 233 V CB -1.127 30.638 31.823 -0.096 0.000 0.645 233 V HN 0.697 nan 8.190 nan 0.000 0.446 234 G N -0.156 108.599 108.800 -0.075 0.000 2.693 234 G HA2 0.262 4.221 3.960 -0.001 0.000 0.290 234 G HA3 0.262 4.221 3.960 -0.001 0.000 0.290 234 G C -0.455 174.427 174.900 -0.031 0.000 1.378 234 G CA -0.268 44.804 45.100 -0.045 0.000 1.120 234 G HN 0.622 nan 8.290 nan 0.000 0.609 235 T N -0.780 113.777 114.554 0.005 0.000 2.880 235 T HA 0.579 4.928 4.350 -0.001 0.000 0.279 235 T C 0.967 175.651 174.700 -0.026 0.000 0.990 235 T CA 0.354 62.471 62.100 0.027 0.000 0.938 235 T CB 1.492 70.480 68.868 0.200 0.000 1.206 235 T HN 0.187 nan 8.240 nan 0.000 0.573 236 D N -0.704 119.587 120.400 -0.181 0.000 2.310 236 D HA 0.019 4.658 4.640 -0.001 0.000 0.212 236 D C 0.645 176.789 176.300 -0.260 0.000 0.965 236 D CA 0.972 54.808 54.000 -0.273 0.000 0.879 236 D CB -0.392 40.188 40.800 -0.366 0.000 0.921 236 D HN 0.645 nan 8.370 nan 0.000 0.510 237 Y N -0.597 119.824 120.300 0.202 0.000 2.461 237 Y HA 0.262 4.812 4.550 -0.001 0.000 0.277 237 Y C 0.618 176.577 175.900 0.099 0.000 1.182 237 Y CA -0.397 57.822 58.100 0.198 0.000 1.276 237 Y CB 0.076 38.687 38.460 0.252 0.000 1.087 237 Y HN -0.141 nan 8.280 nan 0.000 0.519 238 N N -0.222 118.570 118.700 0.154 0.000 2.732 238 N HA 0.205 4.944 4.740 -0.001 0.000 0.230 238 N C -2.794 172.738 175.510 0.036 0.000 1.487 238 N CA -1.581 51.518 53.050 0.083 0.000 0.765 238 N CB 0.637 39.168 38.487 0.074 0.000 1.384 238 N HN -0.201 nan 8.380 nan 0.000 0.530 239 P HA 0.093 nan 4.420 nan 0.000 0.226 239 P C 0.669 177.961 177.300 -0.012 0.000 1.146 239 P CA 1.128 64.228 63.100 -0.000 0.000 0.773 239 P CB 0.204 31.904 31.700 0.001 0.000 0.772 240 G N -2.178 106.613 108.800 -0.015 0.000 4.424 240 G HA2 0.443 4.403 3.960 -0.001 0.000 0.287 240 G HA3 0.443 4.403 3.960 -0.001 0.000 0.287 240 G C 0.633 175.507 174.900 -0.044 0.000 1.023 240 G CA 0.125 45.209 45.100 -0.027 0.000 0.790 240 G HN 0.399 nan 8.290 nan 0.000 0.468 241 G N -0.123 108.648 108.800 -0.048 0.000 2.566 241 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.308 241 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.308 241 G C 0.333 175.176 174.900 -0.094 0.000 1.317 241 G CA 0.185 45.238 45.100 -0.078 0.000 0.930 241 G HN 1.311 nan 8.290 nan 0.000 0.547 242 V N 0.607 120.422 119.914 -0.164 0.000 2.406 242 V HA 0.568 4.687 4.120 -0.001 0.000 0.272 242 V C 0.815 176.809 176.094 -0.167 0.000 1.043 242 V CA -0.403 61.790 62.300 -0.178 0.000 0.915 242 V CB 0.804 32.410 31.823 -0.362 0.000 0.988 242 V HN 0.747 nan 8.190 nan 0.000 0.466 243 K N 5.103 125.448 120.400 -0.092 0.000 2.524 243 K HA 0.383 4.703 4.320 -0.001 0.000 0.279 243 K C 1.242 177.797 176.600 -0.076 0.000 0.993 243 K CA 1.453 57.699 56.287 -0.069 0.000 1.030 243 K CB 0.355 32.834 32.500 -0.034 0.000 0.891 243 K HN 1.213 nan 8.250 nan 0.000 0.488 244 G N 2.380 111.139 108.800 -0.069 0.000 2.225 244 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.254 244 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.254 244 G C 0.032 174.881 174.900 -0.085 0.000 0.988 244 G CA -0.015 45.049 45.100 -0.060 0.000 0.625 244 G HN 0.480 nan 8.290 nan 0.000 0.527 245 I N 1.882 122.371 120.570 -0.134 0.000 2.336 245 I HA 0.641 4.811 4.170 -0.001 0.000 0.292 245 I C 0.924 176.965 176.117 -0.127 0.000 0.991 245 I CA 0.305 61.515 61.300 -0.150 0.000 1.227 245 I CB 1.683 39.523 38.000 -0.267 0.000 1.366 245 I HN 0.244 nan 8.210 nan 0.000 0.466 246 G N 5.959 114.702 108.800 -0.095 0.000 2.644 246 G HA2 0.506 4.466 3.960 -0.001 0.000 0.307 246 G HA3 0.506 4.466 3.960 -0.001 0.000 0.307 246 G C -2.080 172.774 174.900 -0.077 0.000 1.250 246 G CA -1.218 43.834 45.100 -0.081 0.000 0.996 246 G HN 0.363 nan 8.290 nan 0.000 0.489 247 P HA -0.225 nan 4.420 nan 0.000 0.217 247 P C 1.302 178.564 177.300 -0.063 0.000 1.162 247 P CA 1.652 64.709 63.100 -0.072 0.000 0.901 247 P CB 0.227 31.886 31.700 -0.068 0.000 0.793 248 K N -0.331 120.037 120.400 -0.053 0.000 2.097 248 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 248 K C 2.345 178.921 176.600 -0.040 0.000 1.049 248 K CA 1.431 57.692 56.287 -0.044 0.000 0.933 248 K CB -0.281 32.196 32.500 -0.039 0.000 0.717 248 K HN 0.029 nan 8.250 nan 0.000 0.442 249 K N 1.237 121.610 120.400 -0.044 0.000 2.001 249 K HA -0.056 4.264 4.320 -0.001 0.000 0.208 249 K C 1.985 178.564 176.600 -0.035 0.000 1.048 249 K CA 1.433 57.697 56.287 -0.039 0.000 0.932 249 K CB -0.360 32.111 32.500 -0.048 0.000 0.715 249 K HN 0.105 nan 8.250 nan 0.000 0.437 250 A N 1.067 123.853 122.820 -0.057 0.000 1.978 250 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 250 A C 2.229 179.793 177.584 -0.034 0.000 1.170 250 A CA 1.578 53.578 52.037 -0.062 0.000 0.636 250 A CB -0.757 18.186 19.000 -0.095 0.000 0.810 250 A HN 0.425 nan 8.150 nan 0.000 0.448 251 L N -0.601 120.600 121.223 -0.036 0.000 2.012 251 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 251 L C 2.681 179.552 176.870 0.002 0.000 1.073 251 L CA 2.400 57.224 54.840 -0.027 0.000 0.748 251 L CB -0.378 41.661 42.059 -0.034 0.000 0.891 251 L HN 0.728 nan 8.230 nan 0.000 0.431 252 E N 0.408 120.613 120.200 0.009 0.000 2.017 252 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 252 E C 2.264 178.917 176.600 0.088 0.000 0.997 252 E CA 1.837 58.259 56.400 0.036 0.000 0.804 252 E CB -0.259 29.444 29.700 0.006 0.000 0.757 252 E HN 0.508 nan 8.360 nan 0.000 0.448 253 I N 0.778 121.398 120.570 0.083 0.000 2.103 253 I HA -0.384 3.786 4.170 -0.001 0.000 0.241 253 I C 2.572 178.777 176.117 0.146 0.000 1.036 253 I CA 1.465 62.851 61.300 0.143 0.000 1.300 253 I CB -0.607 37.469 38.000 0.127 0.000 1.010 253 I HN 0.164 nan 8.210 nan 0.000 0.406 254 V N 0.741 120.705 119.914 0.084 0.000 2.215 254 V HA -0.386 3.734 4.120 -0.001 0.000 0.249 254 V C 2.715 178.847 176.094 0.063 0.000 1.054 254 V CA 2.599 64.932 62.300 0.055 0.000 1.012 254 V CB -0.644 31.186 31.823 0.012 0.000 0.639 254 V HN 0.441 nan 8.190 nan 0.000 0.448 255 R N -1.866 118.673 120.500 0.065 0.000 2.139 255 R HA -0.241 4.099 4.340 -0.001 0.000 0.243 255 R C 2.232 178.593 176.300 0.102 0.000 1.145 255 R CA 2.397 58.537 56.100 0.066 0.000 0.976 255 R CB -0.361 29.975 30.300 0.060 0.000 0.866 255 R HN 0.703 nan 8.270 nan 0.000 0.449 256 Y N 0.310 120.615 120.300 0.009 0.000 2.205 256 Y HA 0.176 4.725 4.550 -0.001 0.000 0.292 256 Y C 1.021 176.929 175.900 0.013 0.000 1.119 256 Y CA 0.781 58.887 58.100 0.010 0.000 1.117 256 Y CB -0.142 38.326 38.460 0.013 0.000 1.037 256 Y HN -0.065 nan 8.280 nan 0.000 0.510 257 S N 0.716 116.353 115.700 -0.105 0.000 2.632 257 S HA 0.220 4.690 4.470 -0.001 0.000 0.267 257 S C 1.005 175.531 174.600 -0.124 0.000 1.193 257 S CA -0.019 58.059 58.200 -0.203 0.000 1.003 257 S CB 0.829 64.044 63.200 0.025 0.000 1.073 257 S HN 0.483 nan 8.310 nan 0.000 0.553 258 R N -0.070 120.378 120.500 -0.086 0.000 2.316 258 R HA 0.389 4.728 4.340 -0.001 0.000 0.201 258 R C -0.323 175.981 176.300 0.006 0.000 0.888 258 R CA 0.110 56.182 56.100 -0.046 0.000 1.041 258 R CB 0.239 30.504 30.300 -0.059 0.000 1.115 258 R HN 0.399 nan 8.270 nan 0.000 0.559 259 D N 0.399 120.815 120.400 0.026 0.000 3.100 259 D HA 0.209 4.849 4.640 -0.001 0.000 0.350 259 D C -1.993 174.356 176.300 0.081 0.000 1.310 259 D CA -1.793 52.253 54.000 0.077 0.000 0.741 259 D CB 1.001 41.849 40.800 0.081 0.000 1.248 259 D HN -0.142 nan 8.370 nan 0.000 0.527 260 P HA -0.185 nan 4.420 nan 0.000 0.219 260 P C 1.665 179.055 177.300 0.150 0.000 1.153 260 P CA 0.584 63.770 63.100 0.143 0.000 0.865 260 P CB 0.427 32.234 31.700 0.179 0.000 0.788 261 L N -0.982 120.280 121.223 0.064 0.000 2.093 261 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 261 L C 2.427 179.191 176.870 -0.177 0.000 1.085 261 L CA 1.786 56.585 54.840 -0.068 0.000 0.755 261 L CB -2.108 39.717 42.059 -0.389 0.000 0.904 261 L HN -0.066 nan 8.230 nan 0.000 0.435 262 A N -0.282 122.474 122.820 -0.106 0.000 1.896 262 A HA -0.338 3.981 4.320 -0.001 0.000 0.220 262 A C 2.483 179.958 177.584 -0.182 0.000 1.206 262 A CA 2.435 54.451 52.037 -0.034 0.000 0.647 262 A CB -0.645 18.398 19.000 0.071 0.000 0.828 262 A HN 0.404 nan 8.150 nan 0.000 0.455 263 K N -1.360 118.809 120.400 -0.386 0.000 2.032 263 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 263 K C 1.216 177.414 176.600 -0.670 0.000 1.048 263 K CA 1.967 57.876 56.287 -0.629 0.000 0.927 263 K CB -0.268 31.625 32.500 -1.012 0.000 0.712 263 K HN 0.540 nan 8.250 nan 0.000 0.441 264 F N -0.017 119.903 119.950 -0.050 0.000 2.727 264 F HA 0.161 4.687 4.527 -0.001 0.000 0.302 264 F C 1.936 177.689 175.800 -0.078 0.000 1.097 264 F CA -0.379 57.588 58.000 -0.055 0.000 1.330 264 F CB 0.046 39.011 39.000 -0.057 0.000 1.084 264 F HN 0.012 nan 8.300 nan 0.000 0.578 265 Q N 0.865 120.648 119.800 -0.028 0.000 2.436 265 Q HA -0.039 4.300 4.340 -0.001 0.000 0.209 265 Q C 1.672 177.669 176.000 -0.005 0.000 0.965 265 Q CA 0.730 56.493 55.803 -0.066 0.000 0.910 265 Q CB -0.117 28.499 28.738 -0.202 0.000 0.980 265 Q HN 0.080 nan 8.270 nan 0.000 0.491 266 R N 0.303 120.801 120.500 -0.003 0.000 2.964 266 R HA -0.010 4.329 4.340 -0.001 0.000 0.135 266 R C 0.090 176.409 176.300 0.031 0.000 0.647 266 R CA 0.067 56.173 56.100 0.010 0.000 1.585 266 R CB -0.746 29.547 30.300 -0.011 0.000 0.525 266 R HN 0.381 nan 8.270 nan 0.000 0.579 267 Q N 0.586 120.406 119.800 0.034 0.000 2.300 267 Q HA 0.002 4.341 4.340 -0.001 0.000 0.280 267 Q C -0.770 175.267 176.000 0.061 0.000 1.033 267 Q CA 0.830 56.657 55.803 0.039 0.000 0.903 267 Q CB 0.407 29.165 28.738 0.033 0.000 1.195 267 Q HN 0.560 nan 8.270 nan 0.000 0.386 268 S N 2.117 117.847 115.700 0.051 0.000 3.594 268 S HA -0.084 4.386 4.470 -0.001 0.000 0.279 268 S C -1.211 173.414 174.600 0.040 0.000 1.238 268 S CA 0.497 58.728 58.200 0.051 0.000 0.753 268 S CB -1.073 62.181 63.200 0.090 0.000 0.919 268 S HN 0.881 nan 8.310 nan 0.000 0.669 269 D N 0.190 120.610 120.400 0.033 0.000 2.280 269 D HA 0.543 5.182 4.640 -0.001 0.000 0.236 269 D C -0.181 176.137 176.300 0.029 0.000 1.082 269 D CA -0.621 53.395 54.000 0.028 0.000 0.834 269 D CB 1.936 42.755 40.800 0.031 0.000 1.100 269 D HN 0.150 nan 8.370 nan 0.000 0.486 270 V N 2.358 122.286 119.914 0.022 0.000 3.921 270 V HA -0.050 4.069 4.120 -0.001 0.000 0.276 270 V C -0.630 175.462 176.094 -0.003 0.000 0.894 270 V CA -0.841 61.479 62.300 0.033 0.000 1.302 270 V CB 0.898 32.751 31.823 0.051 0.000 0.764 270 V HN 0.701 nan 8.190 nan 0.000 0.489 271 D N 2.660 123.059 120.400 -0.001 0.000 8.042 271 D HA -0.185 4.455 4.640 -0.001 0.000 0.152 271 D C 1.129 177.367 176.300 -0.103 0.000 1.198 271 D CA 0.879 54.862 54.000 -0.027 0.000 0.893 271 D CB 0.279 41.099 40.800 0.034 0.000 1.674 271 D HN 0.565 nan 8.370 nan 0.000 0.952 272 L N 2.698 123.846 121.223 -0.124 0.000 2.291 272 L HA -0.189 4.151 4.340 -0.001 0.000 0.214 272 L C 1.724 178.485 176.870 -0.181 0.000 1.120 272 L CA 0.621 55.361 54.840 -0.168 0.000 0.799 272 L CB -0.307 41.630 42.059 -0.203 0.000 0.925 272 L HN 0.430 nan 8.230 nan 0.000 0.446 273 Y N -0.062 120.246 120.300 0.012 0.000 2.314 273 Y HA 0.018 4.568 4.550 -0.001 0.000 0.294 273 Y C 2.647 178.551 175.900 0.006 0.000 1.119 273 Y CA 0.515 58.628 58.100 0.021 0.000 1.179 273 Y CB -0.687 37.789 38.460 0.028 0.000 1.025 273 Y HN 0.053 nan 8.280 nan 0.000 0.541 274 A N 0.519 123.397 122.820 0.097 0.000 1.902 274 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 274 A C 2.059 179.587 177.584 -0.093 0.000 1.181 274 A CA 1.707 53.771 52.037 0.044 0.000 0.623 274 A CB -0.878 18.149 19.000 0.046 0.000 0.818 274 A HN 0.355 nan 8.150 nan 0.000 0.443 275 I N -0.615 119.785 120.570 -0.284 0.000 2.454 275 I HA -0.189 3.981 4.170 -0.001 0.000 0.254 275 I C 2.159 178.379 176.117 0.172 0.000 1.156 275 I CA 1.172 62.369 61.300 -0.172 0.000 1.433 275 I CB -1.199 36.778 38.000 -0.038 0.000 1.082 275 I HN 0.221 nan 8.210 nan 0.000 0.432 276 K N 1.490 121.998 120.400 0.180 0.000 2.009 276 K HA -0.173 4.146 4.320 -0.001 0.000 0.210 276 K C 1.981 178.712 176.600 0.218 0.000 1.049 276 K CA 1.430 57.853 56.287 0.227 0.000 0.929 276 K CB -0.207 32.417 32.500 0.208 0.000 0.714 276 K HN 0.429 nan 8.250 nan 0.000 0.440 277 E N -0.229 120.085 120.200 0.190 0.000 2.058 277 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 277 E C 1.932 178.659 176.600 0.213 0.000 0.997 277 E CA 0.918 57.425 56.400 0.178 0.000 0.801 277 E CB -0.357 29.444 29.700 0.168 0.000 0.746 277 E HN 0.217 nan 8.360 nan 0.000 0.450 278 F N 0.732 120.697 119.950 0.026 0.000 2.269 278 F HA -0.133 4.394 4.527 -0.001 0.000 0.301 278 F C 1.620 177.415 175.800 -0.007 0.000 1.082 278 F CA 0.883 58.855 58.000 -0.047 0.000 1.360 278 F CB -0.248 38.629 39.000 -0.204 0.000 1.041 278 F HN -0.128 nan 8.300 nan 0.000 0.512 279 F N -0.558 119.320 119.950 -0.120 0.000 2.797 279 F HA 0.120 4.646 4.527 -0.000 0.000 0.302 279 F C 1.685 177.462 175.800 -0.038 0.000 1.130 279 F CA 0.486 58.318 58.000 -0.281 0.000 1.387 279 F CB -0.261 38.520 39.000 -0.364 0.000 1.107 279 F HN -0.066 nan 8.300 nan 0.000 0.577 280 L N -1.339 119.984 121.223 0.166 0.000 2.467 280 L HA 0.148 4.488 4.340 -0.001 0.000 0.213 280 L C 0.368 177.319 176.870 0.134 0.000 1.053 280 L CA 0.623 55.550 54.840 0.144 0.000 0.847 280 L CB -0.029 42.103 42.059 0.122 0.000 1.075 280 L HN -0.087 nan 8.230 nan 0.000 0.479 281 N N 0.483 119.266 118.700 0.140 0.000 2.535 281 N HA 0.168 4.908 4.740 -0.001 0.000 0.294 281 N C -2.492 173.108 175.510 0.151 0.000 1.408 281 N CA -0.960 52.166 53.050 0.126 0.000 0.927 281 N CB 0.560 39.119 38.487 0.120 0.000 1.276 281 N HN 0.117 nan 8.380 nan 0.000 0.505 282 P HA 0.162 nan 4.420 nan 0.000 0.275 282 P C -2.614 174.727 177.300 0.068 0.000 1.227 282 P CA -1.072 62.116 63.100 0.147 0.000 0.781 282 P CB 0.331 31.962 31.700 -0.115 0.000 0.906 283 P HA -0.071 nan 4.420 nan 0.000 0.242 283 P C 0.084 177.347 177.300 -0.061 0.000 1.116 283 P CA 0.581 63.683 63.100 0.003 0.000 0.954 283 P CB -0.499 31.205 31.700 0.006 0.000 0.908 284 V N 1.241 121.080 119.914 -0.126 0.000 2.581 284 V HA 0.678 4.797 4.120 -0.001 0.000 0.303 284 V C 0.134 176.086 176.094 -0.236 0.000 1.041 284 V CA -0.439 61.728 62.300 -0.221 0.000 0.907 284 V CB 1.975 33.569 31.823 -0.382 0.000 0.994 284 V HN 0.306 nan 8.190 nan 0.000 0.442 285 T N 2.846 117.309 114.554 -0.152 0.000 2.910 285 T HA 0.616 4.965 4.350 -0.001 0.000 0.279 285 T C 0.338 175.051 174.700 0.022 0.000 0.989 285 T CA 0.181 62.251 62.100 -0.049 0.000 0.968 285 T CB 1.083 69.977 68.868 0.043 0.000 1.135 285 T HN 1.179 nan 8.240 nan 0.000 0.562 286 N N -0.225 118.555 118.700 0.133 0.000 2.002 286 N HA 0.046 4.786 4.740 -0.001 0.000 0.222 286 N C -0.852 174.684 175.510 0.045 0.000 1.396 286 N CA -0.381 52.858 53.050 0.315 0.000 0.725 286 N CB 0.049 38.737 38.487 0.335 0.000 1.183 286 N HN 0.285 nan 8.380 nan 0.000 0.540 287 E N 1.628 121.865 120.200 0.060 0.000 1.858 287 E HA 0.146 4.495 4.350 -0.001 0.000 0.267 287 E C -1.132 175.495 176.600 0.046 0.000 1.215 287 E CA -0.211 56.178 56.400 -0.019 0.000 0.952 287 E CB -0.329 29.371 29.700 0.000 0.000 1.058 287 E HN 0.485 nan 8.360 nan 0.000 0.407 288 Y N -0.769 119.550 120.300 0.031 0.000 2.597 288 Y HA 0.683 5.232 4.550 -0.001 0.000 0.340 288 Y C -0.850 175.051 175.900 0.001 0.000 1.097 288 Y CA -1.287 56.825 58.100 0.019 0.000 1.037 288 Y CB 0.976 39.462 38.460 0.042 0.000 1.305 288 Y HN -0.030 nan 8.280 nan 0.000 0.463 289 S N 1.974 117.724 115.700 0.084 0.000 2.547 289 S HA 0.626 5.096 4.470 -0.001 0.000 0.281 289 S C -1.331 173.278 174.600 0.015 0.000 1.118 289 S CA -0.737 57.455 58.200 -0.014 0.000 0.947 289 S CB 1.440 64.611 63.200 -0.047 0.000 1.053 289 S HN 0.644 nan 8.310 nan 0.000 0.482 290 L N 3.284 124.473 121.223 -0.058 0.000 2.387 290 L HA 0.439 4.778 4.340 -0.001 0.000 0.259 290 L C -0.096 176.475 176.870 -0.498 0.000 1.050 290 L CA -0.188 54.472 54.840 -0.300 0.000 0.922 290 L CB 0.779 42.730 42.059 -0.180 0.000 1.280 290 L HN 0.704 nan 8.230 nan 0.000 0.449 291 S N 0.196 115.615 115.700 -0.468 0.000 2.498 291 S HA 0.482 4.951 4.470 -0.001 0.000 0.317 291 S C -0.969 173.410 174.600 -0.368 0.000 1.090 291 S CA -0.722 57.290 58.200 -0.312 0.000 1.089 291 S CB 0.845 63.972 63.200 -0.121 0.000 0.997 291 S HN 0.354 nan 8.310 nan 0.000 0.470 292 W N 4.057 125.391 121.300 0.056 0.000 2.433 292 W HA 0.317 4.976 4.660 -0.001 0.000 0.331 292 W C 0.692 177.234 176.519 0.039 0.000 1.110 292 W CA -0.858 56.520 57.345 0.054 0.000 1.450 292 W CB 0.565 30.057 29.460 0.054 0.000 1.348 292 W HN 0.693 nan 8.180 nan 0.000 0.415 293 K N 1.245 121.715 120.400 0.117 0.000 2.976 293 K HA 0.206 4.525 4.320 -0.001 0.000 0.335 293 K C -0.158 176.499 176.600 0.094 0.000 0.990 293 K CA -0.453 55.883 56.287 0.082 0.000 1.231 293 K CB 0.335 32.854 32.500 0.032 0.000 1.331 293 K HN 0.073 nan 8.250 nan 0.000 0.556 294 E N 0.977 121.213 120.200 0.059 0.000 2.256 294 E HA 0.340 4.690 4.350 -0.001 0.000 0.267 294 E C -2.571 174.053 176.600 0.040 0.000 0.892 294 E CA -2.005 54.426 56.400 0.052 0.000 0.775 294 E CB 1.536 31.259 29.700 0.038 0.000 1.207 294 E HN 0.222 nan 8.360 nan 0.000 0.420 295 P HA 0.269 nan 4.420 nan 0.000 0.293 295 P C -0.542 176.769 177.300 0.018 0.000 1.291 295 P CA -0.492 62.629 63.100 0.035 0.000 0.867 295 P CB 0.941 32.674 31.700 0.054 0.000 1.074 296 D N 1.749 122.150 120.400 0.003 0.000 2.886 296 D HA -0.102 4.538 4.640 -0.001 0.000 0.226 296 D C 1.217 177.513 176.300 -0.007 0.000 1.117 296 D CA 0.523 54.517 54.000 -0.010 0.000 1.121 296 D CB -0.045 40.737 40.800 -0.031 0.000 1.186 296 D HN 0.520 nan 8.370 nan 0.000 0.440 297 E N 0.449 120.653 120.200 0.006 0.000 2.840 297 E HA -0.374 3.976 4.350 -0.001 0.000 0.222 297 E C 1.126 177.727 176.600 0.002 0.000 0.868 297 E CA 2.263 58.669 56.400 0.011 0.000 1.266 297 E CB 0.112 29.819 29.700 0.012 0.000 1.318 297 E HN 0.254 nan 8.360 nan 0.000 0.486 298 E N -0.671 119.529 120.200 -0.000 0.000 2.106 298 E HA -0.044 4.306 4.350 -0.001 0.000 0.192 298 E C 1.801 178.394 176.600 -0.013 0.000 0.984 298 E CA 1.034 57.431 56.400 -0.004 0.000 0.806 298 E CB -0.548 29.151 29.700 -0.000 0.000 0.750 298 E HN 0.533 nan 8.360 nan 0.000 0.458 299 G N 0.935 109.725 108.800 -0.018 0.000 2.469 299 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 299 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 299 G C 1.599 176.481 174.900 -0.030 0.000 1.136 299 G CA 0.957 46.042 45.100 -0.026 0.000 0.759 299 G HN 0.189 nan 8.290 nan 0.000 0.562 300 I N -0.156 120.385 120.570 -0.047 0.000 2.058 300 I HA -0.188 3.982 4.170 -0.001 0.000 0.235 300 I C 2.638 178.707 176.117 -0.080 0.000 1.053 300 I CA 0.875 62.126 61.300 -0.083 0.000 1.313 300 I CB -0.405 37.533 38.000 -0.104 0.000 1.039 300 I HN 0.114 nan 8.210 nan 0.000 0.396 301 L N 0.803 121.979 121.223 -0.079 0.000 2.151 301 L HA -0.287 4.053 4.340 -0.001 0.000 0.215 301 L C 2.488 179.339 176.870 -0.031 0.000 1.084 301 L CA 1.830 56.630 54.840 -0.067 0.000 0.764 301 L CB -0.566 41.479 42.059 -0.024 0.000 0.891 301 L HN 0.149 nan 8.230 nan 0.000 0.435 302 K N -1.361 119.039 120.400 -0.001 0.000 1.973 302 K HA -0.216 4.104 4.320 -0.001 0.000 0.212 302 K C 2.139 178.783 176.600 0.073 0.000 1.047 302 K CA 2.079 58.382 56.287 0.027 0.000 0.937 302 K CB -0.681 31.836 32.500 0.029 0.000 0.721 302 K HN 0.319 nan 8.250 nan 0.000 0.440 303 F N 1.623 121.525 119.950 -0.080 0.000 2.146 303 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 303 F C 1.928 177.739 175.800 0.019 0.000 1.096 303 F CA 0.982 58.960 58.000 -0.036 0.000 1.275 303 F CB -0.169 38.809 39.000 -0.037 0.000 1.008 303 F HN -0.135 nan 8.300 nan 0.000 0.480 304 L N -0.328 120.792 121.223 -0.170 0.000 2.044 304 L HA -0.136 4.204 4.340 -0.001 0.000 0.205 304 L C 2.500 179.331 176.870 -0.065 0.000 1.075 304 L CA 1.399 56.010 54.840 -0.382 0.000 0.747 304 L CB -1.029 40.481 42.059 -0.915 0.000 0.903 304 L HN 0.324 nan 8.230 nan 0.000 0.435 305 C N -1.151 118.129 119.300 -0.034 0.000 2.564 305 C HA -0.033 4.427 4.460 -0.001 0.000 0.281 305 C C 2.433 177.441 174.990 0.031 0.000 1.314 305 C CA 0.025 59.077 59.018 0.056 0.000 1.706 305 C CB -0.512 27.254 27.740 0.044 0.000 2.109 305 C HN 0.517 nan 8.230 nan 0.000 0.502 306 D N 0.770 121.173 120.400 0.005 0.000 2.077 306 D HA -0.111 4.529 4.640 -0.001 0.000 0.196 306 D C 1.822 178.099 176.300 -0.038 0.000 0.986 306 D CA 1.486 55.482 54.000 -0.007 0.000 0.829 306 D CB -0.428 40.370 40.800 -0.002 0.000 0.983 306 D HN 0.507 nan 8.370 nan 0.000 0.453 307 E N -1.169 118.988 120.200 -0.072 0.000 2.447 307 E HA 0.020 4.370 4.350 -0.001 0.000 0.195 307 E C 0.568 176.948 176.600 -0.368 0.000 1.028 307 E CA 0.287 56.570 56.400 -0.194 0.000 0.876 307 E CB 0.295 29.888 29.700 -0.178 0.000 0.885 307 E HN 0.360 nan 8.360 nan 0.000 0.500 308 H N -1.052 117.953 119.070 -0.108 0.000 2.767 308 H HA 0.263 4.819 4.556 -0.001 0.000 0.260 308 H C -0.523 174.827 175.328 0.036 0.000 1.172 308 H CA -0.287 55.711 56.048 -0.084 0.000 1.048 308 H CB 0.232 29.869 29.762 -0.209 0.000 1.697 308 H HN 0.042 nan 8.280 nan 0.000 0.606 309 N N -0.312 118.452 118.700 0.106 0.000 2.714 309 N HA -0.222 4.518 4.740 -0.001 0.000 0.250 309 N C -0.826 174.743 175.510 0.097 0.000 1.117 309 N CA 0.301 53.395 53.050 0.073 0.000 0.719 309 N CB -1.363 37.129 38.487 0.009 0.000 1.081 309 N HN 0.232 nan 8.380 nan 0.000 0.557 310 F N 0.559 120.499 119.950 -0.016 0.000 2.440 310 F HA 0.257 4.783 4.527 -0.001 0.000 0.323 310 F C 1.600 177.413 175.800 0.021 0.000 1.192 310 F CA -0.033 57.972 58.000 0.008 0.000 1.252 310 F CB 0.657 39.663 39.000 0.009 0.000 1.214 310 F HN -0.087 nan 8.300 nan 0.000 0.578 311 S N 0.932 116.790 115.700 0.263 0.000 2.585 311 S HA 0.070 4.540 4.470 -0.001 0.000 0.273 311 S C 1.009 175.716 174.600 0.177 0.000 1.339 311 S CA -0.675 57.620 58.200 0.160 0.000 1.028 311 S CB 0.697 63.967 63.200 0.116 0.000 0.906 311 S HN 0.587 nan 8.310 nan 0.000 0.528 312 E N 2.566 122.834 120.200 0.113 0.000 2.004 312 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 312 E C 1.848 178.516 176.600 0.113 0.000 0.981 312 E CA 1.158 57.617 56.400 0.099 0.000 0.842 312 E CB -0.642 29.097 29.700 0.065 0.000 0.796 312 E HN 0.788 nan 8.360 nan 0.000 0.477 313 E N 0.630 120.883 120.200 0.089 0.000 2.219 313 E HA -0.237 4.112 4.350 -0.001 0.000 0.198 313 E C 2.132 178.803 176.600 0.118 0.000 0.998 313 E CA 1.150 57.602 56.400 0.087 0.000 0.818 313 E CB -0.175 29.560 29.700 0.059 0.000 0.741 313 E HN 0.208 nan 8.360 nan 0.000 0.477 314 R N 0.385 120.977 120.500 0.152 0.000 2.066 314 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 314 R C 2.202 178.710 176.300 0.347 0.000 1.131 314 R CA 1.376 57.599 56.100 0.204 0.000 0.955 314 R CB -0.777 29.632 30.300 0.180 0.000 0.851 314 R HN -0.052 nan 8.270 nan 0.000 0.432 315 V N 1.915 122.059 119.914 0.383 0.000 2.261 315 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 315 V C 2.469 178.709 176.094 0.244 0.000 1.047 315 V CA 2.101 64.629 62.300 0.380 0.000 1.015 315 V CB -0.573 31.369 31.823 0.198 0.000 0.642 315 V HN 0.371 nan 8.190 nan 0.000 0.446 316 K N -0.039 120.458 120.400 0.162 0.000 2.074 316 K HA -0.252 4.068 4.320 -0.001 0.000 0.209 316 K C 2.159 178.821 176.600 0.104 0.000 1.048 316 K CA 1.709 58.062 56.287 0.109 0.000 0.926 316 K CB -0.386 32.163 32.500 0.082 0.000 0.713 316 K HN 0.383 nan 8.250 nan 0.000 0.444 317 N N 0.556 119.328 118.700 0.119 0.000 2.106 317 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 317 N C 1.939 177.502 175.510 0.088 0.000 1.029 317 N CA 1.472 54.578 53.050 0.092 0.000 0.848 317 N CB -0.418 38.124 38.487 0.092 0.000 1.007 317 N HN 0.269 nan 8.380 nan 0.000 0.423 318 G N 1.035 109.917 108.800 0.137 0.000 2.476 318 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 318 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 318 G C 1.648 176.543 174.900 -0.008 0.000 1.164 318 G CA 0.753 45.868 45.100 0.024 0.000 0.768 318 G HN 0.286 nan 8.290 nan 0.000 0.560 319 I N 0.698 121.330 120.570 0.103 0.000 2.315 319 I HA -0.047 4.122 4.170 -0.001 0.000 0.248 319 I C 2.630 178.774 176.117 0.046 0.000 1.117 319 I CA 0.939 62.295 61.300 0.093 0.000 1.404 319 I CB -0.264 37.797 38.000 0.101 0.000 1.071 319 I HN 0.247 nan 8.210 nan 0.000 0.419 320 E N 0.320 120.545 120.200 0.042 0.000 2.021 320 E HA -0.264 4.085 4.350 -0.001 0.000 0.200 320 E C 2.419 179.025 176.600 0.010 0.000 1.015 320 E CA 1.400 57.816 56.400 0.026 0.000 0.824 320 E CB -0.173 29.544 29.700 0.028 0.000 0.762 320 E HN 0.411 nan 8.360 nan 0.000 0.454 321 R N 0.595 121.095 120.500 0.001 0.000 2.103 321 R HA -0.179 4.160 4.340 -0.001 0.000 0.242 321 R C 2.619 178.901 176.300 -0.029 0.000 1.142 321 R CA 0.969 57.059 56.100 -0.017 0.000 0.960 321 R CB -0.669 29.616 30.300 -0.025 0.000 0.858 321 R HN 0.259 nan 8.270 nan 0.000 0.439 322 L N 1.428 122.628 121.223 -0.039 0.000 1.951 322 L HA -0.326 4.014 4.340 -0.001 0.000 0.222 322 L C 2.288 179.155 176.870 -0.006 0.000 1.078 322 L CA 1.907 56.727 54.840 -0.034 0.000 0.778 322 L CB -0.260 41.791 42.059 -0.013 0.000 0.893 322 L HN 0.166 nan 8.230 nan 0.000 0.436 323 K N -0.455 119.950 120.400 0.009 0.000 2.044 323 K HA -0.289 4.031 4.320 -0.001 0.000 0.210 323 K C 2.125 178.728 176.600 0.005 0.000 1.049 323 K CA 2.005 58.301 56.287 0.016 0.000 0.927 323 K CB -0.225 32.286 32.500 0.018 0.000 0.713 323 K HN 0.108 nan 8.250 nan 0.000 0.443 324 K N 1.228 121.625 120.400 -0.003 0.000 2.032 324 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 324 K C 1.865 178.453 176.600 -0.021 0.000 1.048 324 K CA 1.755 58.036 56.287 -0.011 0.000 0.927 324 K CB -0.450 32.042 32.500 -0.015 0.000 0.712 324 K HN 0.167 nan 8.250 nan 0.000 0.441 325 A N 0.929 123.732 122.820 -0.027 0.000 2.019 325 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 325 A C 2.127 179.687 177.584 -0.039 0.000 1.164 325 A CA 1.585 53.596 52.037 -0.043 0.000 0.644 325 A CB -0.890 18.081 19.000 -0.048 0.000 0.805 325 A HN 0.562 nan 8.150 nan 0.000 0.449 326 I N -2.772 117.792 120.570 -0.010 0.000 2.480 326 I HA -0.107 4.063 4.170 -0.001 0.000 0.251 326 I C 1.846 177.977 176.117 0.023 0.000 1.124 326 I CA 1.415 62.721 61.300 0.010 0.000 1.444 326 I CB -0.524 37.515 38.000 0.066 0.000 1.098 326 I HN 0.142 nan 8.210 nan 0.000 0.428 327 K N 2.562 122.976 120.400 0.023 0.000 2.147 327 K HA 0.024 4.343 4.320 -0.001 0.000 0.205 327 K C 2.321 178.929 176.600 0.014 0.000 1.049 327 K CA 1.424 57.729 56.287 0.030 0.000 0.936 327 K CB -0.466 32.047 32.500 0.022 0.000 0.722 327 K HN 0.412 nan 8.250 nan 0.000 0.446 328 A N 1.811 124.623 122.820 -0.013 0.000 1.908 328 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 328 A C 2.492 180.051 177.584 -0.042 0.000 1.181 328 A CA 1.932 53.949 52.037 -0.034 0.000 0.627 328 A CB -1.208 17.755 19.000 -0.061 0.000 0.818 328 A HN 0.456 nan 8.150 nan 0.000 0.445 329 G N -1.189 107.576 108.800 -0.058 0.000 2.396 329 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.214 329 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.214 329 G C 1.056 175.955 174.900 -0.003 0.000 1.166 329 G CA -0.002 45.052 45.100 -0.077 0.000 0.793 329 G HN 0.405 nan 8.290 nan 0.000 0.533 330 R N 1.022 121.555 120.500 0.056 0.000 2.457 330 R HA 0.096 4.436 4.340 -0.001 0.000 0.335 330 R C 0.576 176.946 176.300 0.116 0.000 1.003 330 R CA 0.236 56.432 56.100 0.159 0.000 1.003 330 R CB 0.423 30.839 30.300 0.194 0.000 0.950 330 R HN 0.305 nan 8.270 nan 0.000 0.428 331 Q N 1.195 121.071 119.800 0.127 0.000 2.451 331 Q HA 0.229 4.568 4.340 -0.001 0.000 0.189 331 Q C -0.070 175.979 176.000 0.082 0.000 0.862 331 Q CA 0.791 56.646 55.803 0.086 0.000 0.786 331 Q CB 0.618 29.396 28.738 0.067 0.000 1.295 331 Q HN 0.785 nan 8.270 nan 0.000 0.580 332 S N 0.000 115.748 115.700 0.080 0.000 2.498 332 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 332 S CA 0.000 58.236 58.200 0.060 0.000 1.107 332 S CB 0.000 63.224 63.200 0.041 0.000 0.593 332 S HN 0.000 nan 8.310 nan 0.000 0.517