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 2h6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKSKAALLK KFSXXXXXED VNIPEPQGEE VLIRIGGAGV CRTDLRVWKG DATA SEQUENCE VEAKQGFRLP IILGHENAGT IVEVGELAKV KKGDNVVVYA TWGDLTCRYC DATA SEQUENCE REGKFNICKN QIIPGQTTNG GFSEYMLVKS SRWLVKLNSL SPVEAAPLAD DATA SEQUENCE AGTTSMGAIR QALPFISKFA EPVVIVNGIG GLAVYTIQIL KALMKNITIV DATA SEQUENCE GISRSKKHRD FALELGADYV SEMKDAESLI NKLTDGLGAS IAIDLVGTEE DATA SEQUENCE TTYNLGKLLA QEGAIILVGM EGKRVSLEAF DTAVWNKKLL GSNYGSLNDL DATA SEQUENCE EDVVRLSESG KIKPYIIKVP LXXXXXXXXX XXXXXXXGRQ VITP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 V N 2.050 121.912 119.914 -0.088 0.000 2.435 2 V HA 0.737 4.857 4.120 -0.001 0.000 0.290 2 V C 0.340 176.378 176.094 -0.094 0.000 1.030 2 V CA -0.818 61.391 62.300 -0.152 0.000 0.881 2 V CB 1.380 33.010 31.823 -0.322 0.000 0.983 2 V HN 0.833 nan 8.190 nan 0.000 0.445 3 K N 1.769 122.132 120.400 -0.063 0.000 2.237 3 K HA 0.711 5.030 4.320 -0.001 0.000 0.270 3 K C 0.115 176.769 176.600 0.091 0.000 1.015 3 K CA 0.026 56.321 56.287 0.013 0.000 0.949 3 K CB 1.277 nan 32.500 nan 0.000 0.976 3 K HN 0.906 nan 8.250 nan 0.000 0.472 4 S N 0.566 116.344 115.700 0.130 0.000 2.543 4 S HA 0.395 4.865 4.470 -0.001 0.000 0.273 4 S C -1.368 173.307 174.600 0.124 0.000 1.152 4 S CA -0.763 57.563 58.200 0.209 0.000 0.910 4 S CB 0.981 64.350 63.200 0.281 0.000 1.105 4 S HN 0.708 nan 8.310 nan 0.000 0.465 5 K N 3.176 123.638 120.400 0.104 0.000 2.276 5 K HA 0.684 5.004 4.320 -0.001 0.000 0.285 5 K C -0.295 176.345 176.600 0.066 0.000 1.062 5 K CA -0.153 56.174 56.287 0.067 0.000 0.918 5 K CB 0.607 33.135 32.500 0.047 0.000 1.055 5 K HN 0.682 nan 8.250 nan 0.000 0.477 6 A N 2.871 125.731 122.820 0.066 0.000 2.486 6 A HA 0.801 5.121 4.320 -0.001 0.000 0.289 6 A C -1.501 176.126 177.584 0.071 0.000 1.176 6 A CA -0.838 51.248 52.037 0.081 0.000 0.757 6 A CB 1.634 20.689 19.000 0.091 0.000 1.337 6 A HN 0.726 nan 8.150 nan 0.000 0.423 7 A N 0.326 123.204 122.820 0.097 0.000 2.271 7 A HA 0.649 4.968 4.320 -0.001 0.000 0.317 7 A C -1.086 176.565 177.584 0.112 0.000 1.245 7 A CA -0.274 51.808 52.037 0.075 0.000 0.857 7 A CB -0.033 18.981 19.000 0.022 0.000 1.175 7 A HN 0.645 nan 8.150 nan 0.000 0.512 8 L N 2.225 123.499 121.223 0.085 0.000 2.307 8 L HA 0.460 4.800 4.340 -0.001 0.000 0.282 8 L C -0.178 176.759 176.870 0.112 0.000 1.051 8 L CA -0.404 54.489 54.840 0.089 0.000 0.804 8 L CB 1.499 43.591 42.059 0.055 0.000 1.197 8 L HN 0.667 nan 8.230 nan 0.000 0.431 9 L N 3.667 124.972 121.223 0.137 0.000 2.261 9 L HA 0.351 4.690 4.340 -0.001 0.000 0.289 9 L C 0.579 177.496 176.870 0.078 0.000 1.059 9 L CA 0.654 55.600 54.840 0.176 0.000 0.816 9 L CB 0.216 42.439 42.059 0.272 0.000 1.191 9 L HN 0.640 nan 8.230 nan 0.000 0.431 10 K N 3.553 123.981 120.400 0.048 0.000 2.344 10 K HA 0.351 4.671 4.320 -0.001 0.000 0.200 10 K C 0.197 176.738 176.600 -0.100 0.000 1.132 10 K CA 0.502 56.773 56.287 -0.028 0.000 0.935 10 K CB 0.216 32.712 32.500 -0.007 0.000 1.089 10 K HN 0.419 nan 8.250 nan 0.000 0.496 11 K N 0.733 121.092 120.400 -0.068 0.000 2.443 11 K HA 0.394 4.713 4.320 -0.001 0.000 0.251 11 K C -0.524 176.038 176.600 -0.062 0.000 0.972 11 K CA -0.705 55.493 56.287 -0.148 0.000 0.833 11 K CB 0.289 32.750 32.500 -0.065 0.000 1.317 11 K HN -0.032 nan 8.250 nan 0.000 0.441 12 F N 1.508 121.446 119.950 -0.021 0.000 2.708 12 F HA 0.341 4.868 4.527 -0.001 0.000 0.299 12 F C 1.402 177.020 175.800 -0.303 0.000 1.289 12 F CA 1.018 58.936 58.000 -0.136 0.000 1.444 12 F CB -1.088 37.824 39.000 -0.146 0.000 1.086 12 F HN 0.847 nan 8.300 nan 0.000 0.528 20 D N 1.251 121.670 120.400 0.033 0.000 2.392 20 D HA 0.492 5.132 4.640 -0.001 0.000 0.228 20 D C -0.022 176.302 176.300 0.039 0.000 1.074 20 D CA 0.389 54.413 54.000 0.040 0.000 0.838 20 D CB 1.223 42.044 40.800 0.035 0.000 1.067 20 D HN 0.697 nan 8.370 nan 0.000 0.511 21 V N 1.877 121.821 119.914 0.050 0.000 3.093 21 V HA 0.594 4.713 4.120 -0.001 0.000 0.320 21 V C -0.241 175.879 176.094 0.045 0.000 1.093 21 V CA -0.949 61.377 62.300 0.044 0.000 1.016 21 V CB 2.042 33.894 31.823 0.047 0.000 1.096 21 V HN 0.490 nan 8.190 nan 0.000 0.452 22 N N 1.250 119.970 118.700 0.032 0.000 2.405 22 N HA 0.468 5.208 4.740 -0.001 0.000 0.299 22 N C -1.597 173.928 175.510 0.025 0.000 1.075 22 N CA -0.611 52.452 53.050 0.022 0.000 0.884 22 N CB 1.646 40.139 38.487 0.010 0.000 1.194 22 N HN 0.688 nan 8.380 nan 0.000 0.491 23 I N 3.928 124.507 120.570 0.015 0.000 2.447 23 I HA 0.355 4.525 4.170 -0.001 0.000 0.287 23 I C -2.244 173.874 176.117 0.002 0.000 1.023 23 I CA -2.262 59.052 61.300 0.024 0.000 1.083 23 I CB 1.413 39.443 38.000 0.049 0.000 1.245 23 I HN 0.362 nan 8.210 nan 0.000 0.434 24 P HA 0.117 nan 4.420 nan 0.000 0.269 24 P C -0.338 176.961 177.300 -0.002 0.000 1.215 24 P CA -0.090 63.013 63.100 0.005 0.000 0.780 24 P CB 0.849 32.559 31.700 0.017 0.000 0.898 25 E N 2.870 123.063 120.200 -0.012 0.000 2.354 25 E HA 0.200 4.550 4.350 -0.001 0.000 0.269 25 E C -1.823 174.774 176.600 -0.005 0.000 1.036 25 E CA -1.765 54.625 56.400 -0.017 0.000 0.876 25 E CB -0.061 29.625 29.700 -0.024 0.000 1.009 25 E HN 0.413 nan 8.360 nan 0.000 0.416 26 P HA 0.013 nan 4.420 nan 0.000 0.275 26 P C -0.982 176.314 177.300 -0.008 0.000 1.227 26 P CA -0.066 63.032 63.100 -0.002 0.000 0.781 26 P CB 0.859 32.558 31.700 -0.002 0.000 0.906 27 Q N 0.985 120.780 119.800 -0.009 0.000 2.433 27 Q HA 0.521 4.860 4.340 -0.001 0.000 0.279 27 Q C 0.892 176.881 176.000 -0.019 0.000 1.105 27 Q CA -0.354 55.442 55.803 -0.011 0.000 0.815 27 Q CB 2.068 30.802 28.738 -0.006 0.000 1.403 27 Q HN 0.781 nan 8.270 nan 0.000 0.435 28 G N 1.926 110.713 108.800 -0.021 0.000 2.591 28 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.298 28 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.298 28 G C 0.439 175.314 174.900 -0.043 0.000 1.195 28 G CA 0.698 45.781 45.100 -0.029 0.000 0.989 28 G HN 0.655 nan 8.290 nan 0.000 0.551 29 E N 1.810 121.975 120.200 -0.059 0.000 2.489 29 E HA 0.158 4.508 4.350 -0.001 0.000 0.193 29 E C 0.795 177.341 176.600 -0.090 0.000 1.057 29 E CA 0.164 56.511 56.400 -0.087 0.000 0.866 29 E CB 0.077 29.703 29.700 -0.124 0.000 0.916 29 E HN 0.614 nan 8.360 nan 0.000 0.500 30 E N 0.618 120.779 120.200 -0.065 0.000 2.404 30 E HA 0.162 4.512 4.350 -0.001 0.000 0.261 30 E C -0.697 175.880 176.600 -0.038 0.000 1.074 30 E CA 0.036 56.402 56.400 -0.056 0.000 0.917 30 E CB 1.424 31.108 29.700 -0.027 0.000 0.965 30 E HN -0.154 nan 8.360 nan 0.000 0.433 31 V N 2.631 122.531 119.914 -0.024 0.000 2.760 31 V HA 0.266 4.386 4.120 -0.001 0.000 0.309 31 V C -0.980 175.137 176.094 0.039 0.000 1.077 31 V CA -0.915 61.387 62.300 0.003 0.000 0.910 31 V CB 1.785 33.609 31.823 0.002 0.000 1.008 31 V HN 0.429 nan 8.190 nan 0.000 0.424 32 L N 6.235 127.489 121.223 0.052 0.000 2.282 32 L HA 0.733 5.072 4.340 -0.001 0.000 0.288 32 L C -0.384 176.560 176.870 0.123 0.000 1.033 32 L CA 0.059 54.953 54.840 0.090 0.000 0.807 32 L CB 1.168 43.266 42.059 0.064 0.000 1.209 32 L HN 0.707 nan 8.230 nan 0.000 0.423 33 I N 1.408 122.072 120.570 0.157 0.000 2.693 33 I HA 0.650 4.819 4.170 -0.001 0.000 0.303 33 I C -0.593 175.632 176.117 0.181 0.000 1.025 33 I CA -1.167 60.222 61.300 0.149 0.000 1.086 33 I CB 1.797 39.862 38.000 0.109 0.000 1.268 33 I HN 0.673 nan 8.210 nan 0.000 0.440 34 R N 5.840 126.402 120.500 0.103 0.000 2.210 34 R HA 0.422 4.762 4.340 -0.001 0.000 0.338 34 R C -0.692 175.558 176.300 -0.083 0.000 1.062 34 R CA -0.518 55.522 56.100 -0.101 0.000 0.902 34 R CB 0.148 30.394 30.300 -0.091 0.000 1.050 34 R HN 0.626 nan 8.270 nan 0.000 0.461 35 I N 4.877 125.383 120.570 -0.106 0.000 2.668 35 I HA 0.023 4.193 4.170 -0.001 0.000 0.285 35 I C 1.339 177.429 176.117 -0.045 0.000 1.168 35 I CA 0.755 62.030 61.300 -0.042 0.000 1.424 35 I CB 0.686 38.673 38.000 -0.022 0.000 1.377 35 I HN 0.939 nan 8.210 nan 0.000 0.560 36 G N 5.394 114.188 108.800 -0.011 0.000 2.510 36 G HA2 0.262 4.221 3.960 -0.001 0.000 0.212 36 G HA3 0.262 4.221 3.960 -0.001 0.000 0.212 36 G C 0.607 175.514 174.900 0.011 0.000 1.151 36 G CA 0.432 45.530 45.100 -0.004 0.000 0.817 36 G HN 0.772 nan 8.290 nan 0.000 0.534 37 G N -0.914 107.900 108.800 0.024 0.000 2.753 37 G HA2 0.627 4.587 3.960 -0.001 0.000 0.295 37 G HA3 0.627 4.587 3.960 -0.001 0.000 0.295 37 G C -1.369 173.558 174.900 0.046 0.000 1.437 37 G CA 0.214 45.338 45.100 0.039 0.000 1.094 37 G HN 0.720 nan 8.290 nan 0.000 0.540 38 A N 1.398 124.269 122.820 0.086 0.000 2.409 38 A HA 0.824 5.144 4.320 -0.001 0.000 0.300 38 A C 0.591 178.285 177.584 0.184 0.000 1.273 38 A CA 0.023 52.114 52.037 0.090 0.000 0.774 38 A CB 0.812 19.896 19.000 0.139 0.000 1.144 38 A HN 1.552 nan 8.150 nan 0.000 0.472 39 G N 0.471 109.307 108.800 0.060 0.000 2.594 39 G HA2 0.465 4.424 3.960 -0.001 0.000 0.243 39 G HA3 0.465 4.424 3.960 -0.001 0.000 0.243 39 G C -0.343 174.629 174.900 0.121 0.000 1.229 39 G CA -0.150 44.992 45.100 0.070 0.000 0.843 39 G HN 0.858 nan 8.290 nan 0.000 0.578 40 V N 1.014 120.997 119.914 0.116 0.000 2.347 40 V HA 0.333 4.453 4.120 -0.001 0.000 0.280 40 V C 0.204 176.334 176.094 0.060 0.000 1.021 40 V CA -0.895 61.485 62.300 0.135 0.000 0.847 40 V CB 0.786 32.626 31.823 0.030 0.000 0.990 40 V HN 0.884 nan 8.190 nan 0.000 0.444 41 C N 5.408 124.743 119.300 0.059 0.000 2.399 41 C HA 0.434 4.894 4.460 -0.001 0.000 0.348 41 C C 2.094 177.150 174.990 0.111 0.000 1.183 41 C CA -0.651 58.417 59.018 0.083 0.000 2.023 41 C CB 1.466 29.289 27.740 0.138 0.000 2.361 41 C HN 0.981 nan 8.230 nan 0.000 0.521 42 R N 0.958 121.513 120.500 0.093 0.000 2.159 42 R HA -0.104 4.236 4.340 -0.001 0.000 0.237 42 R C 1.840 178.194 176.300 0.090 0.000 1.131 42 R CA 1.927 58.075 56.100 0.080 0.000 0.982 42 R CB -0.524 29.808 30.300 0.054 0.000 0.868 42 R HN 0.816 nan 8.270 nan 0.000 0.453 43 T N 0.982 115.601 114.554 0.108 0.000 2.788 43 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 43 T C 1.228 175.996 174.700 0.114 0.000 1.044 43 T CA 1.291 63.429 62.100 0.064 0.000 1.139 43 T CB -0.184 68.667 68.868 -0.028 0.000 0.867 43 T HN 0.275 nan 8.240 nan 0.000 0.454 44 D N 1.062 121.600 120.400 0.230 0.000 2.144 44 D HA -0.026 4.614 4.640 -0.001 0.000 0.199 44 D C 2.068 178.513 176.300 0.243 0.000 0.984 44 D CA 0.853 54.999 54.000 0.244 0.000 0.834 44 D CB -0.109 40.856 40.800 0.275 0.000 0.955 44 D HN 0.350 nan 8.370 nan 0.000 0.465 45 L N 0.428 121.778 121.223 0.211 0.000 2.156 45 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 45 L C 2.613 179.641 176.870 0.264 0.000 1.095 45 L CA 0.669 55.702 54.840 0.320 0.000 0.770 45 L CB -0.110 42.090 42.059 0.235 0.000 0.914 45 L HN -0.104 nan 8.230 nan 0.000 0.439 46 R N -0.708 119.859 120.500 0.111 0.000 2.090 46 R HA -0.073 4.267 4.340 -0.001 0.000 0.228 46 R C 2.205 178.457 176.300 -0.079 0.000 1.110 46 R CA 0.953 57.048 56.100 -0.009 0.000 0.973 46 R CB -0.203 30.068 30.300 -0.048 0.000 0.869 46 R HN 0.196 nan 8.270 nan 0.000 0.440 47 V N -0.247 119.658 119.914 -0.014 0.000 2.323 47 V HA -0.212 3.908 4.120 -0.001 0.000 0.244 47 V C 1.893 178.051 176.094 0.107 0.000 1.041 47 V CA 1.461 63.730 62.300 -0.051 0.000 1.025 47 V CB -0.628 31.208 31.823 0.023 0.000 0.656 47 V HN 0.461 nan 8.190 nan 0.000 0.451 48 W N 1.957 123.295 121.300 0.064 0.000 2.305 48 W HA -0.248 4.411 4.660 -0.001 0.000 0.308 48 W C 2.130 178.700 176.519 0.085 0.000 1.226 48 W CA 1.962 59.392 57.345 0.143 0.000 1.253 48 W CB -0.175 29.349 29.460 0.107 0.000 1.146 48 W HN 0.129 nan 8.180 nan 0.000 0.507 49 K N -0.322 119.936 120.400 -0.237 0.000 2.444 49 K HA 0.221 4.541 4.320 -0.001 0.000 0.193 49 K C 1.166 177.333 176.600 -0.723 0.000 1.024 49 K CA 0.576 56.545 56.287 -0.530 0.000 1.077 49 K CB -0.429 31.862 32.500 -0.348 0.000 0.833 49 K HN 0.182 nan 8.250 nan 0.000 0.517 50 G N 1.932 110.122 108.800 -1.017 0.000 2.295 50 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.287 50 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.287 50 G C 0.495 174.947 174.900 -0.745 0.000 1.055 50 G CA 0.504 44.661 45.100 -1.572 0.000 0.922 50 G HN 0.324 nan 8.290 nan 0.000 0.503 51 V N -3.413 116.219 119.914 -0.471 0.000 3.528 51 V HA 0.673 4.793 4.120 -0.001 0.000 0.294 51 V C 0.296 176.237 176.094 -0.254 0.000 1.404 51 V CA 1.014 63.135 62.300 -0.299 0.000 1.065 51 V CB 0.785 32.480 31.823 -0.214 0.000 0.904 51 V HN 0.590 nan 8.190 nan 0.000 0.435 52 E N 0.669 120.683 120.200 -0.311 0.000 2.291 52 E HA 0.734 5.084 4.350 -0.001 0.000 0.276 52 E C -1.191 175.155 176.600 -0.423 0.000 0.896 52 E CA -0.164 56.066 56.400 -0.283 0.000 0.774 52 E CB 2.064 31.634 29.700 -0.216 0.000 1.227 52 E HN 0.490 nan 8.360 nan 0.000 0.413 53 A N 4.866 127.459 122.820 -0.379 0.000 2.530 53 A HA 0.415 4.735 4.320 -0.001 0.000 0.279 53 A C -0.886 176.577 177.584 -0.201 0.000 1.109 53 A CA -0.777 50.964 52.037 -0.494 0.000 0.763 53 A CB 0.857 19.547 19.000 -0.517 0.000 1.257 53 A HN 0.530 nan 8.150 nan 0.000 0.424 54 K N 0.893 121.207 120.400 -0.144 0.000 2.120 54 K HA 0.275 4.595 4.320 -0.001 0.000 0.245 54 K C 0.483 177.095 176.600 0.020 0.000 1.024 54 K CA -0.466 55.782 56.287 -0.066 0.000 0.906 54 K CB 0.638 33.080 32.500 -0.098 0.000 1.051 54 K HN 0.822 nan 8.250 nan 0.000 0.491 55 Q N 0.075 119.879 119.800 0.008 0.000 2.286 55 Q HA -0.020 4.320 4.340 -0.001 0.000 0.290 55 Q C 0.609 176.640 176.000 0.052 0.000 1.049 55 Q CA 1.350 57.173 55.803 0.033 0.000 0.923 55 Q CB 0.192 28.940 28.738 0.016 0.000 1.183 55 Q HN 0.834 nan 8.270 nan 0.000 0.383 56 G N 3.615 112.457 108.800 0.070 0.000 2.217 56 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.246 56 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.246 56 G C -0.110 174.830 174.900 0.066 0.000 0.990 56 G CA 0.027 45.158 45.100 0.052 0.000 0.627 56 G HN 0.715 nan 8.290 nan 0.000 0.522 57 F N 2.347 122.283 119.950 -0.024 0.000 2.607 57 F HA 0.526 5.052 4.527 -0.001 0.000 0.374 57 F C 0.484 176.288 175.800 0.006 0.000 1.104 57 F CA 1.456 59.449 58.000 -0.012 0.000 1.296 57 F CB 0.353 39.352 39.000 -0.002 0.000 1.085 57 F HN 0.911 nan 8.300 nan 0.000 0.584 58 R N 5.355 125.278 120.500 -0.962 0.000 2.664 58 R HA 0.638 4.978 4.340 -0.001 0.000 0.266 58 R C -2.061 173.774 176.300 -0.774 0.000 1.046 58 R CA -0.610 55.069 56.100 -0.702 0.000 0.885 58 R CB 0.372 30.503 30.300 -0.283 0.000 1.254 58 R HN 0.875 nan 8.270 nan 0.000 0.465 59 L N 2.617 123.541 121.223 -0.498 0.000 2.399 59 L HA 0.696 5.036 4.340 -0.001 0.000 0.265 59 L C -1.113 175.635 176.870 -0.203 0.000 1.089 59 L CA -1.787 52.853 54.840 -0.333 0.000 0.802 59 L CB 1.394 43.294 42.059 -0.265 0.000 1.180 59 L HN 0.797 nan 8.230 nan 0.000 0.454 60 P HA 0.415 nan 4.420 nan 0.000 0.293 60 P C -1.063 176.164 177.300 -0.121 0.000 1.298 60 P CA -0.298 62.731 63.100 -0.118 0.000 0.757 60 P CB 1.519 33.185 31.700 -0.057 0.000 1.262 61 I N -1.843 118.697 120.570 -0.049 0.000 2.771 61 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 61 I C -1.281 174.866 176.117 0.050 0.000 1.527 61 I CA -0.874 60.412 61.300 -0.024 0.000 1.024 61 I CB 1.627 39.595 38.000 -0.053 0.000 1.388 61 I HN 0.142 nan 8.210 nan 0.000 0.447 62 I N 7.098 127.694 120.570 0.043 0.000 2.352 62 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 62 I C -0.203 175.940 176.117 0.043 0.000 1.036 62 I CA -0.471 60.874 61.300 0.075 0.000 1.336 62 I CB 0.807 38.838 38.000 0.053 0.000 1.407 62 I HN 0.354 nan 8.210 nan 0.000 0.497 63 L N 5.019 126.313 121.223 0.118 0.000 2.505 63 L HA 0.596 4.935 4.340 -0.001 0.000 0.226 63 L C 0.733 177.264 176.870 -0.564 0.000 1.211 63 L CA -0.131 54.715 54.840 0.009 0.000 0.828 63 L CB 0.190 42.417 42.059 0.280 0.000 1.331 63 L HN 0.799 nan 8.230 nan 0.000 0.513 64 G N -0.227 108.120 108.800 -0.756 0.000 3.238 64 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.684 64 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.684 64 G C -0.139 174.419 174.900 -0.571 0.000 1.156 64 G CA -0.014 44.298 45.100 -1.313 0.000 1.048 64 G HN 1.086 nan 8.290 nan 0.000 0.462 65 H N 0.546 119.376 119.070 -0.400 0.000 2.592 65 H HA 0.384 4.940 4.556 -0.001 0.000 0.279 65 H C 0.277 175.461 175.328 -0.241 0.000 1.089 65 H CA 0.305 56.160 56.048 -0.323 0.000 1.150 65 H CB 1.171 30.737 29.762 -0.327 0.000 1.575 65 H HN 0.542 nan 8.280 nan 0.000 0.547 66 E N 1.921 121.896 120.200 -0.375 0.000 3.037 66 E HA 0.197 4.547 4.350 -0.001 0.000 0.220 66 E C -1.083 175.450 176.600 -0.112 0.000 1.142 66 E CA -0.544 55.724 56.400 -0.221 0.000 0.888 66 E CB 0.350 29.889 29.700 -0.269 0.000 1.329 66 E HN 0.272 nan 8.360 nan 0.000 0.409 67 N N 1.487 120.157 118.700 -0.049 0.000 2.284 67 N HA 0.619 5.359 4.740 -0.001 0.000 0.300 67 N C -1.239 174.297 175.510 0.044 0.000 1.047 67 N CA -0.485 52.559 53.050 -0.010 0.000 0.821 67 N CB 2.046 40.524 38.487 -0.015 0.000 1.337 67 N HN 0.319 nan 8.380 nan 0.000 0.482 68 A N 0.136 122.982 122.820 0.042 0.000 2.515 68 A HA 0.988 5.308 4.320 -0.001 0.000 0.296 68 A C -0.054 177.557 177.584 0.044 0.000 1.094 68 A CA -0.275 51.795 52.037 0.055 0.000 0.718 68 A CB 1.899 20.930 19.000 0.051 0.000 1.307 68 A HN 0.780 nan 8.150 nan 0.000 0.408 69 G N -0.904 107.924 108.800 0.048 0.000 2.364 69 G HA2 0.544 4.504 3.960 -0.001 0.000 0.286 69 G HA3 0.544 4.504 3.960 -0.001 0.000 0.286 69 G C -1.121 173.804 174.900 0.041 0.000 1.241 69 G CA 0.156 45.277 45.100 0.034 0.000 0.887 69 G HN 1.026 nan 8.290 nan 0.000 0.484 70 T N 1.081 115.657 114.554 0.038 0.000 2.807 70 T HA 0.560 4.910 4.350 -0.001 0.000 0.279 70 T C 0.299 175.036 174.700 0.061 0.000 0.993 70 T CA -0.231 61.895 62.100 0.044 0.000 0.970 70 T CB 1.385 70.274 68.868 0.035 0.000 0.950 70 T HN 0.473 nan 8.240 nan 0.000 0.441 71 I N 3.658 124.262 120.570 0.056 0.000 2.587 71 I HA 0.052 4.222 4.170 -0.001 0.000 0.284 71 I C 1.430 177.587 176.117 0.065 0.000 1.134 71 I CA 0.064 61.400 61.300 0.059 0.000 1.410 71 I CB 0.730 38.754 38.000 0.040 0.000 1.392 71 I HN 0.560 nan 8.210 nan 0.000 0.545 72 V N 1.651 121.615 119.914 0.084 0.000 3.359 72 V HA 0.391 4.511 4.120 -0.001 0.000 0.245 72 V C 0.447 176.573 176.094 0.052 0.000 1.247 72 V CA 0.323 62.676 62.300 0.087 0.000 1.145 72 V CB 0.325 32.243 31.823 0.158 0.000 0.906 72 V HN 0.652 nan 8.190 nan 0.000 0.464 73 E N 0.828 121.054 120.200 0.043 0.000 2.390 73 E HA 0.687 5.037 4.350 -0.001 0.000 0.277 73 E C -1.477 175.131 176.600 0.013 0.000 0.939 73 E CA -0.189 56.221 56.400 0.017 0.000 0.769 73 E CB 3.091 32.790 29.700 -0.001 0.000 1.251 73 E HN 0.395 nan 8.360 nan 0.000 0.450 74 V N -2.001 117.914 119.914 0.001 0.000 2.841 74 V HA 0.885 5.005 4.120 -0.001 0.000 0.310 74 V C 0.363 176.449 176.094 -0.013 0.000 1.090 74 V CA -0.744 61.552 62.300 -0.007 0.000 0.930 74 V CB 1.635 33.452 31.823 -0.010 0.000 1.014 74 V HN 0.659 nan 8.190 nan 0.000 0.425 75 G N 1.324 110.113 108.800 -0.019 0.000 2.634 75 G HA2 0.362 4.321 3.960 -0.001 0.000 0.255 75 G HA3 0.362 4.321 3.960 -0.001 0.000 0.255 75 G C 0.302 175.188 174.900 -0.024 0.000 1.205 75 G CA -0.061 45.026 45.100 -0.021 0.000 0.884 75 G HN 0.947 nan 8.290 nan 0.000 0.549 76 E N -0.443 119.743 120.200 -0.022 0.000 2.338 76 E HA -0.039 4.311 4.350 -0.001 0.000 0.197 76 E C 1.761 178.345 176.600 -0.028 0.000 1.007 76 E CA 0.436 56.823 56.400 -0.022 0.000 0.849 76 E CB -0.020 29.669 29.700 -0.018 0.000 0.774 76 E HN 0.343 nan 8.360 nan 0.000 0.506 77 L N -0.403 120.799 121.223 -0.035 0.000 2.728 77 L HA 0.264 4.603 4.340 -0.001 0.000 0.238 77 L C 1.956 178.792 176.870 -0.057 0.000 1.143 77 L CA -0.235 54.578 54.840 -0.044 0.000 0.937 77 L CB 0.288 42.319 42.059 -0.046 0.000 1.225 77 L HN 0.042 nan 8.230 nan 0.000 0.507 78 A N -0.179 122.609 122.820 -0.054 0.000 2.015 78 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 78 A C 1.208 178.753 177.584 -0.066 0.000 1.163 78 A CA 0.597 52.594 52.037 -0.066 0.000 0.646 78 A CB -0.027 18.942 19.000 -0.052 0.000 0.806 78 A HN 0.338 nan 8.150 nan 0.000 0.448 79 K N -1.218 119.152 120.400 -0.050 0.000 3.148 79 K HA -0.149 4.171 4.320 -0.001 0.000 0.267 79 K C -0.222 176.353 176.600 -0.042 0.000 0.996 79 K CA 1.036 57.295 56.287 -0.046 0.000 0.737 79 K CB -2.847 29.620 32.500 -0.054 0.000 1.308 79 K HN 1.145 nan 8.250 nan 0.000 0.470 80 V N -3.795 116.099 119.914 -0.033 0.000 3.181 80 V HA 0.599 4.718 4.120 -0.001 0.000 0.308 80 V C -0.175 175.912 176.094 -0.012 0.000 1.214 80 V CA -1.308 60.977 62.300 -0.024 0.000 1.053 80 V CB 2.751 34.559 31.823 -0.024 0.000 1.069 80 V HN 0.115 nan 8.190 nan 0.000 0.441 81 K N 1.774 122.171 120.400 -0.005 0.000 2.263 81 K HA 0.438 4.758 4.320 -0.001 0.000 0.272 81 K C -0.473 176.132 176.600 0.008 0.000 1.033 81 K CA -0.587 55.700 56.287 0.001 0.000 0.884 81 K CB 1.453 33.954 32.500 0.002 0.000 1.107 81 K HN 0.678 nan 8.250 nan 0.000 0.460 82 K N 0.435 120.841 120.400 0.010 0.000 2.489 82 K HA -0.044 4.276 4.320 -0.001 0.000 0.278 82 K C 0.990 177.603 176.600 0.021 0.000 1.000 82 K CA 1.051 57.349 56.287 0.019 0.000 1.012 82 K CB 0.394 32.905 32.500 0.018 0.000 0.903 82 K HN 0.960 nan 8.250 nan 0.000 0.485 83 G N 2.413 111.229 108.800 0.028 0.000 2.232 83 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.226 83 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.226 83 G C -0.240 174.675 174.900 0.025 0.000 0.996 83 G CA -0.235 44.881 45.100 0.026 0.000 0.626 83 G HN 0.633 nan 8.290 nan 0.000 0.509 84 D N 1.560 121.974 120.400 0.024 0.000 2.382 84 D HA 0.413 5.052 4.640 -0.001 0.000 0.245 84 D C 0.406 176.724 176.300 0.030 0.000 1.120 84 D CA -0.049 53.965 54.000 0.023 0.000 0.890 84 D CB 0.444 41.255 40.800 0.019 0.000 1.201 84 D HN 0.202 nan 8.370 nan 0.000 0.433 85 N N 0.553 119.271 118.700 0.030 0.000 2.479 85 N HA 0.422 5.162 4.740 -0.001 0.000 0.285 85 N C -0.537 174.998 175.510 0.042 0.000 1.075 85 N CA -0.412 52.659 53.050 0.035 0.000 0.967 85 N CB 1.586 40.092 38.487 0.032 0.000 1.137 85 N HN 0.183 nan 8.380 nan 0.000 0.472 86 V N -1.363 118.582 119.914 0.052 0.000 3.049 86 V HA 0.630 4.749 4.120 -0.001 0.000 0.309 86 V C -0.503 175.639 176.094 0.080 0.000 1.148 86 V CA -0.992 61.347 62.300 0.065 0.000 0.990 86 V CB 1.751 33.617 31.823 0.071 0.000 1.039 86 V HN 0.264 nan 8.190 nan 0.000 0.430 87 V N 2.871 122.844 119.914 0.097 0.000 2.547 87 V HA 0.715 4.834 4.120 -0.001 0.000 0.299 87 V C -0.353 175.848 176.094 0.178 0.000 1.040 87 V CA -0.346 62.025 62.300 0.119 0.000 0.913 87 V CB 2.016 33.901 31.823 0.104 0.000 0.992 87 V HN 0.915 nan 8.190 nan 0.000 0.449 88 V N 7.291 127.325 119.914 0.201 0.000 2.364 88 V HA 0.256 4.375 4.120 -0.001 0.000 0.272 88 V C -0.337 175.980 176.094 0.371 0.000 1.036 88 V CA -0.637 61.842 62.300 0.299 0.000 0.880 88 V CB 0.865 32.857 31.823 0.281 0.000 0.991 88 V HN 0.833 nan 8.190 nan 0.000 0.460 89 Y N 4.263 124.772 120.300 0.349 0.000 2.620 89 Y HA 0.298 4.848 4.550 -0.000 0.000 0.330 89 Y C 1.162 177.275 175.900 0.355 0.000 1.186 89 Y CA 0.452 58.797 58.100 0.408 0.000 1.467 89 Y CB 1.155 39.896 38.460 0.468 0.000 1.262 89 Y HN 0.698 nan 8.280 nan 0.000 0.550 90 A N 3.434 126.122 122.820 -0.220 0.000 2.195 90 A HA 0.084 4.404 4.320 -0.001 0.000 0.210 90 A C 0.789 177.900 177.584 -0.788 0.000 1.165 90 A CA 0.740 52.474 52.037 -0.504 0.000 0.806 90 A CB -0.469 18.182 19.000 -0.582 0.000 0.847 90 A HN 0.707 nan 8.150 nan 0.000 0.482 91 T N -2.491 111.638 114.554 -0.709 0.000 3.042 91 T HA 0.415 4.765 4.350 -0.001 0.000 0.356 91 T C -1.011 173.490 174.700 -0.332 0.000 1.233 91 T CA -0.552 61.250 62.100 -0.497 0.000 1.038 91 T CB -0.224 68.469 68.868 -0.291 0.000 1.089 91 T HN 0.258 nan 8.240 nan 0.000 0.531 92 W N 3.160 124.036 121.300 -0.707 0.000 2.422 92 W HA 0.555 5.215 4.660 -0.000 0.000 0.349 92 W C 0.904 177.192 176.519 -0.385 0.000 1.062 92 W CA -1.412 55.255 57.345 -1.130 0.000 1.497 92 W CB -0.290 28.612 29.460 -0.930 0.000 1.407 92 W HN 0.900 nan 8.180 nan 0.000 0.393 93 G N 2.320 111.164 108.800 0.074 0.000 2.636 93 G HA2 0.041 4.001 3.960 -0.001 0.000 0.246 93 G HA3 0.041 4.001 3.960 -0.001 0.000 0.246 93 G C 0.705 175.839 174.900 0.390 0.000 1.216 93 G CA -0.270 45.062 45.100 0.387 0.000 0.854 93 G HN 0.442 nan 8.290 nan 0.000 0.572 94 D N -0.930 119.661 120.400 0.318 0.000 2.363 94 D HA -0.084 4.555 4.640 -0.001 0.000 0.220 94 D C 1.793 178.252 176.300 0.264 0.000 0.994 94 D CA 0.138 54.290 54.000 0.254 0.000 0.890 94 D CB -0.115 40.796 40.800 0.185 0.000 0.906 94 D HN 0.475 nan 8.370 nan 0.000 0.530 95 L N -1.114 120.323 121.223 0.357 0.000 5.174 95 L HA -0.296 4.043 4.340 -0.001 0.000 0.420 95 L C 1.479 178.485 176.870 0.226 0.000 0.973 95 L CA 1.364 56.407 54.840 0.339 0.000 1.381 95 L CB -2.422 39.782 42.059 0.242 0.000 1.819 95 L HN 0.403 nan 8.230 nan 0.000 0.645 96 T N -3.731 110.935 114.554 0.187 0.000 3.018 96 T HA 0.157 4.507 4.350 -0.001 0.000 0.246 96 T C 0.987 175.751 174.700 0.107 0.000 1.026 96 T CA 0.351 62.526 62.100 0.126 0.000 1.081 96 T CB -0.075 68.856 68.868 0.106 0.000 0.970 96 T HN 0.534 nan 8.240 nan 0.000 0.475 97 C N 3.201 122.582 119.300 0.135 0.000 2.563 97 C HA 0.614 5.074 4.460 -0.001 0.000 0.358 97 C C 2.472 177.495 174.990 0.054 0.000 1.336 97 C CA -0.708 58.379 59.018 0.116 0.000 2.454 97 C CB 0.964 28.818 27.740 0.190 0.000 2.448 97 C HN 0.742 nan 8.230 nan 0.000 0.670 98 R N 0.258 120.731 120.500 -0.045 0.000 2.105 98 R HA -0.169 4.171 4.340 -0.001 0.000 0.239 98 R C 1.540 177.682 176.300 -0.264 0.000 1.135 98 R CA 2.229 58.201 56.100 -0.213 0.000 0.967 98 R CB -0.859 29.207 30.300 -0.391 0.000 0.861 98 R HN 0.855 nan 8.270 nan 0.000 0.442 99 Y N 1.006 121.309 120.300 0.005 0.000 2.200 99 Y HA -0.130 4.419 4.550 -0.000 0.000 0.290 99 Y C 2.803 178.648 175.900 -0.091 0.000 1.137 99 Y CA 0.988 59.074 58.100 -0.024 0.000 1.163 99 Y CB -0.609 37.856 38.460 0.008 0.000 0.988 99 Y HN 0.134 nan 8.280 nan 0.000 0.518 100 C N -0.066 119.297 119.300 0.104 0.000 2.422 100 C HA -0.160 4.299 4.460 -0.001 0.000 0.279 100 C C 2.466 177.399 174.990 -0.095 0.000 1.305 100 C CA 0.804 59.816 59.018 -0.010 0.000 1.757 100 C CB -1.115 26.823 27.740 0.330 0.000 1.962 100 C HN 0.458 nan 8.230 nan 0.000 0.499 101 R N 0.670 121.155 120.500 -0.025 0.000 2.357 101 R HA -0.040 4.300 4.340 -0.001 0.000 0.202 101 R C 1.139 177.391 176.300 -0.080 0.000 1.047 101 R CA 0.698 56.778 56.100 -0.033 0.000 1.034 101 R CB -0.170 30.116 30.300 -0.024 0.000 0.875 101 R HN 0.674 nan 8.270 nan 0.000 0.473 102 E N -0.869 119.253 120.200 -0.131 0.000 2.693 102 E HA 0.137 4.487 4.350 -0.001 0.000 0.214 102 E C 0.397 176.879 176.600 -0.197 0.000 0.990 102 E CA 0.122 56.448 56.400 -0.123 0.000 1.047 102 E CB 1.400 31.048 29.700 -0.086 0.000 1.039 102 E HN 0.374 nan 8.360 nan 0.000 0.475 103 G N 2.516 111.065 108.800 -0.417 0.000 2.155 103 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.257 103 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.257 103 G C 0.388 174.855 174.900 -0.721 0.000 0.983 103 G CA 0.306 44.950 45.100 -0.760 0.000 0.676 103 G HN 0.201 nan 8.290 nan 0.000 0.528 104 K N 0.330 120.466 120.400 -0.440 0.000 3.165 104 K HA 0.398 4.717 4.320 -0.001 0.000 0.259 104 K C 1.091 177.698 176.600 0.011 0.000 1.282 104 K CA -0.627 55.603 56.287 -0.094 0.000 1.259 104 K CB -0.275 32.272 32.500 0.079 0.000 1.546 104 K HN 0.281 nan 8.250 nan 0.000 0.384 105 F N 1.482 121.620 119.950 0.313 0.000 2.250 105 F HA -0.248 4.279 4.527 -0.001 0.000 0.301 105 F C 2.079 178.025 175.800 0.244 0.000 1.077 105 F CA 0.912 59.115 58.000 0.338 0.000 1.348 105 F CB -0.594 38.719 39.000 0.522 0.000 1.040 105 F HN 0.399 nan 8.300 nan 0.000 0.509 106 N N 1.952 120.906 118.700 0.424 0.000 2.453 106 N HA -0.164 4.576 4.740 -0.001 0.000 0.183 106 N C 1.110 176.689 175.510 0.114 0.000 1.041 106 N CA 1.637 54.853 53.050 0.277 0.000 0.900 106 N CB -0.748 37.947 38.487 0.347 0.000 0.961 106 N HN 0.560 nan 8.380 nan 0.000 0.443 107 I N -2.811 117.803 120.570 0.074 0.000 3.936 107 I HA 0.343 4.513 4.170 -0.001 0.000 0.330 107 I C 0.039 176.090 176.117 -0.111 0.000 1.509 107 I CA -0.946 60.314 61.300 -0.066 0.000 1.126 107 I CB -0.149 37.758 38.000 -0.156 0.000 1.115 107 I HN -0.089 nan 8.210 nan 0.000 0.424 108 C N 3.576 122.900 119.300 0.041 0.000 2.632 108 C HA 0.141 4.601 4.460 -0.001 0.000 0.415 108 C C 2.013 177.021 174.990 0.029 0.000 1.332 108 C CA -0.074 58.998 59.018 0.089 0.000 1.874 108 C CB 0.219 28.082 27.740 0.205 0.000 2.596 108 C HN 0.751 nan 8.230 nan 0.000 0.590 109 K N 3.556 123.971 120.400 0.024 0.000 2.487 109 K HA 0.061 4.380 4.320 -0.001 0.000 0.192 109 K C 0.370 176.987 176.600 0.028 0.000 1.027 109 K CA 0.878 57.168 56.287 0.005 0.000 1.054 109 K CB -0.035 32.465 32.500 -0.001 0.000 0.824 109 K HN 0.672 nan 8.250 nan 0.000 0.510 110 N N 2.683 121.418 118.700 0.059 0.000 2.480 110 N HA 0.006 4.746 4.740 -0.001 0.000 0.281 110 N C -0.731 174.821 175.510 0.070 0.000 1.381 110 N CA -0.155 52.933 53.050 0.063 0.000 0.903 110 N CB 0.918 39.454 38.487 0.082 0.000 1.274 110 N HN 0.459 nan 8.380 nan 0.000 0.505 111 Q N 0.268 120.093 119.800 0.041 0.000 2.373 111 Q HA 0.356 4.696 4.340 -0.001 0.000 0.255 111 Q C -0.477 175.502 176.000 -0.035 0.000 0.980 111 Q CA 0.162 55.975 55.803 0.017 0.000 0.882 111 Q CB 1.326 30.050 28.738 -0.023 0.000 1.249 111 Q HN 0.140 nan 8.270 nan 0.000 0.438 112 I N 2.939 123.480 120.570 -0.047 0.000 2.377 112 I HA 0.378 4.548 4.170 -0.001 0.000 0.293 112 I C -0.487 175.369 176.117 -0.434 0.000 0.987 112 I CA -0.815 60.416 61.300 -0.114 0.000 1.185 112 I CB 1.326 39.377 38.000 0.085 0.000 1.341 112 I HN 0.592 nan 8.210 nan 0.000 0.455 113 I N 8.262 128.535 120.570 -0.494 0.000 2.439 113 I HA 0.325 4.495 4.170 -0.001 0.000 0.285 113 I C -2.390 173.332 176.117 -0.658 0.000 1.021 113 I CA -2.133 58.747 61.300 -0.699 0.000 1.091 113 I CB 2.010 39.711 38.000 -0.499 0.000 1.242 113 I HN 0.248 nan 8.210 nan 0.000 0.439 114 P HA 0.091 nan 4.420 nan 0.000 0.271 114 P C 0.866 177.969 177.300 -0.329 0.000 1.220 114 P CA 0.719 63.485 63.100 -0.556 0.000 0.768 114 P CB 1.078 32.459 31.700 -0.533 0.000 0.848 115 G N 3.336 112.010 108.800 -0.211 0.000 2.253 115 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.251 115 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.251 115 G C 0.848 175.713 174.900 -0.059 0.000 0.998 115 G CA 0.308 45.325 45.100 -0.138 0.000 0.621 115 G HN 0.545 nan 8.290 nan 0.000 0.524 116 Q N -1.392 118.332 119.800 -0.126 0.000 2.477 116 Q HA 0.194 4.533 4.340 -0.001 0.000 0.252 116 Q C 2.335 178.363 176.000 0.046 0.000 0.869 116 Q CA 1.349 57.104 55.803 -0.080 0.000 0.969 116 Q CB 0.689 29.271 28.738 -0.260 0.000 1.144 116 Q HN 0.720 nan 8.270 nan 0.000 0.577 117 T N -3.488 111.033 114.554 -0.056 0.000 3.016 117 T HA 0.203 4.553 4.350 -0.001 0.000 0.271 117 T C 0.402 175.063 174.700 -0.065 0.000 0.968 117 T CA 0.136 62.229 62.100 -0.012 0.000 0.891 117 T CB 1.111 69.952 68.868 -0.045 0.000 1.149 117 T HN 0.017 nan 8.240 nan 0.000 0.524 118 T N 0.934 115.423 114.554 -0.109 0.000 2.762 118 T HA 0.434 4.783 4.350 -0.001 0.000 0.301 118 T C -1.627 173.020 174.700 -0.087 0.000 1.299 118 T CA -0.681 61.369 62.100 -0.084 0.000 1.005 118 T CB 1.328 70.161 68.868 -0.060 0.000 1.377 118 T HN 0.051 nan 8.240 nan 0.000 0.504 119 N N 0.917 119.593 118.700 -0.040 0.000 2.458 119 N HA 0.415 5.155 4.740 -0.001 0.000 0.258 119 N C 0.445 175.925 175.510 -0.049 0.000 1.219 119 N CA 0.543 53.578 53.050 -0.025 0.000 0.902 119 N CB 1.180 39.676 38.487 0.016 0.000 1.076 119 N HN 0.782 nan 8.380 nan 0.000 0.455 120 G N 0.202 108.956 108.800 -0.078 0.000 3.135 120 G HA2 0.455 4.415 3.960 -0.001 0.000 0.159 120 G HA3 0.455 4.415 3.960 -0.001 0.000 0.159 120 G C 0.749 175.576 174.900 -0.122 0.000 1.244 120 G CA -0.071 44.946 45.100 -0.139 0.000 0.965 120 G HN 0.480 nan 8.290 nan 0.000 0.599 121 G N -0.789 107.860 108.800 -0.252 0.000 2.887 121 G HA2 0.193 4.152 3.960 -0.001 0.000 0.211 121 G HA3 0.193 4.152 3.960 -0.001 0.000 0.211 121 G C 0.122 174.994 174.900 -0.047 0.000 1.152 121 G CA -0.180 44.823 45.100 -0.162 0.000 0.769 121 G HN 0.218 nan 8.290 nan 0.000 0.541 122 F N 2.371 122.315 119.950 -0.011 0.000 2.626 122 F HA 0.543 5.070 4.527 -0.000 0.000 0.374 122 F C 0.835 176.633 175.800 -0.005 0.000 1.184 122 F CA -0.881 57.109 58.000 -0.016 0.000 1.339 122 F CB -0.764 38.224 39.000 -0.019 0.000 1.730 122 F HN 0.002 nan 8.300 nan 0.000 0.650 123 S N -0.485 115.304 115.700 0.149 0.000 2.580 123 S HA 0.254 4.724 4.470 -0.001 0.000 0.281 123 S C 0.675 175.293 174.600 0.030 0.000 1.129 123 S CA -0.678 57.576 58.200 0.090 0.000 0.862 123 S CB 0.870 64.125 63.200 0.092 0.000 1.090 123 S HN 0.382 nan 8.310 nan 0.000 0.451 124 E N 0.962 121.161 120.200 -0.002 0.000 2.077 124 E HA -0.045 4.304 4.350 -0.001 0.000 0.193 124 E C -0.442 175.932 176.600 -0.377 0.000 0.989 124 E CA 1.521 57.807 56.400 -0.191 0.000 0.800 124 E CB 0.057 29.644 29.700 -0.189 0.000 0.746 124 E HN 0.603 nan 8.360 nan 0.000 0.452 125 Y N -0.989 119.337 120.300 0.044 0.000 2.562 125 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 125 Y C -0.103 175.828 175.900 0.050 0.000 1.025 125 Y CA -0.930 57.197 58.100 0.045 0.000 1.082 125 Y CB 1.726 40.210 38.460 0.039 0.000 1.264 125 Y HN -0.135 nan 8.280 nan 0.000 0.478 126 M N 2.890 122.620 119.600 0.217 0.000 2.371 126 M HA 0.435 4.915 4.480 -0.001 0.000 0.287 126 M C -2.265 174.138 176.300 0.173 0.000 1.149 126 M CA -0.980 54.418 55.300 0.163 0.000 0.929 126 M CB 1.627 34.301 32.600 0.123 0.000 1.683 126 M HN 0.677 nan 8.290 nan 0.000 0.470 127 L N 4.930 126.255 121.223 0.169 0.000 2.326 127 L HA 0.628 4.967 4.340 -0.001 0.000 0.278 127 L C -1.305 175.709 176.870 0.240 0.000 1.092 127 L CA -0.043 54.893 54.840 0.161 0.000 0.810 127 L CB 1.536 43.673 42.059 0.131 0.000 1.153 127 L HN 0.539 nan 8.230 nan 0.000 0.439 128 V N 5.820 125.819 119.914 0.141 0.000 2.448 128 V HA 0.274 4.393 4.120 -0.001 0.000 0.295 128 V C 0.995 176.948 176.094 -0.234 0.000 1.025 128 V CA -0.756 61.560 62.300 0.026 0.000 0.859 128 V CB 1.360 33.229 31.823 0.076 0.000 0.988 128 V HN 0.855 nan 8.190 nan 0.000 0.431 129 K N 2.443 122.435 120.400 -0.680 0.000 2.147 129 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 129 K C 0.777 177.245 176.600 -0.220 0.000 1.049 129 K CA 1.382 57.457 56.287 -0.354 0.000 0.936 129 K CB 0.165 32.449 32.500 -0.360 0.000 0.722 129 K HN 0.651 nan 8.250 nan 0.000 0.446 130 S N -1.718 113.823 115.700 -0.265 0.000 2.537 130 S HA 0.131 4.601 4.470 -0.001 0.000 0.270 130 S C 0.368 174.785 174.600 -0.305 0.000 1.142 130 S CA -0.371 57.651 58.200 -0.297 0.000 0.870 130 S CB 1.673 64.593 63.200 -0.467 0.000 1.112 130 S HN 0.278 nan 8.310 nan 0.000 0.466 131 S N 3.233 118.788 115.700 -0.241 0.000 2.469 131 S HA -0.161 4.308 4.470 -0.001 0.000 0.238 131 S C 1.692 176.132 174.600 -0.267 0.000 0.998 131 S CA 1.049 59.138 58.200 -0.185 0.000 0.957 131 S CB -0.611 62.510 63.200 -0.132 0.000 0.764 131 S HN 0.842 nan 8.310 nan 0.000 0.514 132 R N 0.085 120.284 120.500 -0.501 0.000 2.285 132 R HA 0.015 4.355 4.340 -0.001 0.000 0.213 132 R C 0.930 176.843 176.300 -0.646 0.000 1.068 132 R CA 0.922 56.639 56.100 -0.638 0.000 1.004 132 R CB -0.626 29.132 30.300 -0.904 0.000 0.873 132 R HN 0.631 nan 8.270 nan 0.000 0.467 133 W N 1.212 122.393 121.300 -0.199 0.000 3.353 133 W HA 0.346 5.006 4.660 -0.000 0.000 0.304 133 W C -0.273 176.277 176.519 0.052 0.000 1.273 133 W CA -0.940 56.360 57.345 -0.076 0.000 1.773 133 W CB 0.442 29.813 29.460 -0.149 0.000 1.095 133 W HN -0.118 nan 8.180 nan 0.000 0.676 134 L N 1.144 122.445 121.223 0.130 0.000 2.307 134 L HA 0.505 4.844 4.340 -0.001 0.000 0.284 134 L C -0.152 176.766 176.870 0.079 0.000 1.023 134 L CA -0.976 53.939 54.840 0.125 0.000 0.810 134 L CB 1.408 43.506 42.059 0.065 0.000 1.231 134 L HN -0.385 nan 8.230 nan 0.000 0.423 135 V N 3.332 123.309 119.914 0.105 0.000 2.417 135 V HA 0.260 4.380 4.120 -0.001 0.000 0.291 135 V C 0.224 176.354 176.094 0.060 0.000 1.024 135 V CA -0.838 61.505 62.300 0.071 0.000 0.861 135 V CB 1.835 33.713 31.823 0.091 0.000 0.985 135 V HN 0.641 nan 8.190 nan 0.000 0.436 136 K N 4.444 124.867 120.400 0.038 0.000 2.401 136 K HA 0.371 4.691 4.320 -0.001 0.000 0.278 136 K C -0.899 175.723 176.600 0.037 0.000 1.018 136 K CA -0.317 55.990 56.287 0.033 0.000 0.981 136 K CB 0.448 32.960 32.500 0.020 0.000 0.933 136 K HN 0.562 nan 8.250 nan 0.000 0.477 137 L N 5.243 126.489 121.223 0.037 0.000 2.262 137 L HA 0.179 4.519 4.340 -0.001 0.000 0.288 137 L C 0.901 177.788 176.870 0.029 0.000 1.035 137 L CA -0.767 54.095 54.840 0.036 0.000 0.820 137 L CB 1.143 43.225 42.059 0.039 0.000 1.204 137 L HN 0.709 nan 8.230 nan 0.000 0.424 138 N N 0.828 119.544 118.700 0.026 0.000 2.250 138 N HA -0.097 4.643 4.740 -0.001 0.000 0.181 138 N C 1.361 176.884 175.510 0.020 0.000 1.017 138 N CA 1.388 54.451 53.050 0.021 0.000 0.866 138 N CB 0.321 38.819 38.487 0.019 0.000 0.985 138 N HN 0.715 nan 8.380 nan 0.000 0.429 139 S N -1.577 114.136 115.700 0.023 0.000 2.546 139 S HA 0.182 4.652 4.470 -0.001 0.000 0.282 139 S C 0.189 174.803 174.600 0.024 0.000 1.074 139 S CA -0.492 57.721 58.200 0.021 0.000 1.254 139 S CB 0.016 63.227 63.200 0.019 0.000 1.103 139 S HN 0.038 nan 8.310 nan 0.000 0.589 140 L N 4.679 125.920 121.223 0.030 0.000 2.416 140 L HA 0.534 4.874 4.340 -0.001 0.000 0.272 140 L C 0.404 177.294 176.870 0.033 0.000 1.161 140 L CA 0.188 55.048 54.840 0.034 0.000 0.845 140 L CB 0.928 43.013 42.059 0.043 0.000 1.119 140 L HN 0.465 nan 8.230 nan 0.000 0.464 141 S N 4.199 119.918 115.700 0.031 0.000 2.576 141 S HA 0.302 4.772 4.470 -0.001 0.000 0.276 141 S C -1.823 172.798 174.600 0.035 0.000 1.339 141 S CA -0.818 57.400 58.200 0.029 0.000 1.039 141 S CB 0.592 63.806 63.200 0.024 0.000 0.902 141 S HN 0.634 nan 8.310 nan 0.000 0.516 142 P HA -0.135 nan 4.420 nan 0.000 0.216 142 P C 1.670 178.993 177.300 0.037 0.000 1.150 142 P CA 0.676 63.798 63.100 0.036 0.000 0.843 142 P CB -0.048 31.669 31.700 0.029 0.000 0.787 143 V N 0.267 120.201 119.914 0.033 0.000 2.295 143 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 143 V C 2.009 178.134 176.094 0.051 0.000 1.049 143 V CA 2.029 64.351 62.300 0.037 0.000 1.024 143 V CB -0.831 31.008 31.823 0.027 0.000 0.648 143 V HN 0.102 nan 8.190 nan 0.000 0.447 144 E N -0.158 120.073 120.200 0.052 0.000 2.208 144 E HA -0.042 4.307 4.350 -0.001 0.000 0.193 144 E C 2.133 178.787 176.600 0.090 0.000 0.988 144 E CA 1.032 57.475 56.400 0.072 0.000 0.828 144 E CB -0.225 29.510 29.700 0.057 0.000 0.763 144 E HN 0.700 nan 8.360 nan 0.000 0.478 145 A N 1.222 124.083 122.820 0.068 0.000 2.072 145 A HA 0.137 4.457 4.320 -0.001 0.000 0.216 145 A C 2.317 179.930 177.584 0.049 0.000 1.156 145 A CA 0.964 53.038 52.037 0.062 0.000 0.701 145 A CB -0.220 18.812 19.000 0.054 0.000 0.816 145 A HN 0.250 nan 8.150 nan 0.000 0.458 146 A N 1.071 123.921 122.820 0.051 0.000 1.892 146 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 146 A C 0.109 177.702 177.584 0.014 0.000 1.188 146 A CA 2.053 54.111 52.037 0.036 0.000 0.631 146 A CB -1.717 17.306 19.000 0.038 0.000 0.822 146 A HN 0.449 nan 8.150 nan 0.000 0.447 147 P HA -0.094 nan 4.420 nan 0.000 0.222 147 P C 1.229 178.403 177.300 -0.210 0.000 1.147 147 P CA 0.681 63.769 63.100 -0.019 0.000 0.790 147 P CB -0.175 31.618 31.700 0.154 0.000 0.780 148 L N -1.038 120.067 121.223 -0.197 0.000 2.131 148 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 148 L C 2.344 179.176 176.870 -0.064 0.000 1.092 148 L CA 1.302 56.010 54.840 -0.219 0.000 0.759 148 L CB -1.168 40.834 42.059 -0.095 0.000 0.903 148 L HN -0.026 nan 8.230 nan 0.000 0.435 149 A N -0.706 122.124 122.820 0.015 0.000 2.178 149 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 149 A C 1.689 179.400 177.584 0.211 0.000 1.157 149 A CA 2.196 54.306 52.037 0.122 0.000 0.689 149 A CB -0.283 18.771 19.000 0.090 0.000 0.787 149 A HN 0.553 nan 8.150 nan 0.000 0.465 150 D N -3.197 117.275 120.400 0.121 0.000 2.887 150 D HA 0.263 4.903 4.640 -0.001 0.000 0.162 150 D C 1.881 178.255 176.300 0.122 0.000 1.495 150 D CA 0.959 55.082 54.000 0.205 0.000 1.531 150 D CB -0.719 40.142 40.800 0.100 0.000 1.459 150 D HN 0.076 nan 8.370 nan 0.000 0.256 151 A N 0.854 123.689 122.820 0.025 0.000 1.903 151 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 151 A C 2.253 179.775 177.584 -0.104 0.000 1.191 151 A CA 2.830 54.885 52.037 0.029 0.000 0.638 151 A CB -1.574 17.514 19.000 0.146 0.000 0.823 151 A HN 0.405 nan 8.150 nan 0.000 0.451 152 G N -1.509 107.026 108.800 -0.443 0.000 2.453 152 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 152 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 152 G C 1.601 176.424 174.900 -0.128 0.000 1.201 152 G CA 1.643 46.471 45.100 -0.454 0.000 0.784 152 G HN 0.433 nan 8.290 nan 0.000 0.545 153 T N 1.015 115.512 114.554 -0.095 0.000 2.746 153 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 153 T C 2.634 177.280 174.700 -0.090 0.000 1.039 153 T CA 1.821 63.845 62.100 -0.126 0.000 1.142 153 T CB -0.537 68.150 68.868 -0.302 0.000 0.866 153 T HN 0.291 nan 8.240 nan 0.000 0.444 154 T N 1.829 116.401 114.554 0.031 0.000 2.746 154 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 154 T C 2.434 177.173 174.700 0.064 0.000 1.039 154 T CA 1.376 63.532 62.100 0.092 0.000 1.142 154 T CB -0.399 68.566 68.868 0.162 0.000 0.866 154 T HN 0.306 nan 8.240 nan 0.000 0.444 155 S N 1.169 116.910 115.700 0.069 0.000 2.356 155 S HA -0.103 4.367 4.470 -0.001 0.000 0.223 155 S C 2.050 176.689 174.600 0.064 0.000 1.032 155 S CA 1.349 59.600 58.200 0.086 0.000 1.005 155 S CB -0.393 62.892 63.200 0.142 0.000 0.867 155 S HN 0.320 nan 8.310 nan 0.000 0.449 156 M N 2.179 121.805 119.600 0.044 0.000 2.080 156 M HA -0.011 4.468 4.480 -0.001 0.000 0.260 156 M C 1.983 178.303 176.300 0.033 0.000 1.068 156 M CA 1.852 57.174 55.300 0.036 0.000 1.109 156 M CB -1.253 31.358 32.600 0.018 0.000 1.342 156 M HN 0.277 nan 8.290 nan 0.000 0.405 157 G N -0.956 107.855 108.800 0.018 0.000 2.422 157 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.218 157 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.218 157 G C 1.531 176.460 174.900 0.048 0.000 1.146 157 G CA 1.048 46.165 45.100 0.028 0.000 0.769 157 G HN 0.682 nan 8.290 nan 0.000 0.547 158 A N 0.691 123.542 122.820 0.051 0.000 1.898 158 A HA 0.129 4.449 4.320 -0.001 0.000 0.216 158 A C 2.383 180.004 177.584 0.063 0.000 1.181 158 A CA 1.119 53.189 52.037 0.055 0.000 0.620 158 A CB -0.315 18.716 19.000 0.052 0.000 0.819 158 A HN 0.352 nan 8.150 nan 0.000 0.442 159 I N -0.793 119.814 120.570 0.062 0.000 2.286 159 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 159 I C 2.740 178.903 176.117 0.077 0.000 1.115 159 I CA 1.129 62.471 61.300 0.069 0.000 1.392 159 I CB -0.305 37.733 38.000 0.064 0.000 1.065 159 I HN 0.277 nan 8.210 nan 0.000 0.418 160 R N 0.447 120.987 120.500 0.067 0.000 2.096 160 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 160 R C 2.248 178.601 176.300 0.087 0.000 1.127 160 R CA 1.267 57.407 56.100 0.066 0.000 0.968 160 R CB -0.323 30.007 30.300 0.050 0.000 0.861 160 R HN 0.543 nan 8.270 nan 0.000 0.440 161 Q N -0.223 119.637 119.800 0.100 0.000 2.170 161 Q HA -0.083 4.256 4.340 -0.001 0.000 0.203 161 Q C 2.057 178.196 176.000 0.232 0.000 0.976 161 Q CA 1.423 57.312 55.803 0.143 0.000 0.858 161 Q CB -0.046 28.762 28.738 0.118 0.000 0.907 161 Q HN 0.329 nan 8.270 nan 0.000 0.433 162 A N 0.868 123.803 122.820 0.192 0.000 1.968 162 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 162 A C 2.066 179.821 177.584 0.286 0.000 1.169 162 A CA 0.563 52.752 52.037 0.254 0.000 0.638 162 A CB -0.493 18.590 19.000 0.138 0.000 0.812 162 A HN 0.250 nan 8.150 nan 0.000 0.446 163 L N -0.097 121.225 121.223 0.165 0.000 2.013 163 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 163 L C -0.424 176.486 176.870 0.067 0.000 1.073 163 L CA 1.854 56.757 54.840 0.105 0.000 0.753 163 L CB -1.443 40.654 42.059 0.062 0.000 0.890 163 L HN 0.288 nan 8.230 nan 0.000 0.432 164 P HA -0.155 nan 4.420 nan 0.000 0.220 164 P C 1.412 178.567 177.300 -0.242 0.000 1.148 164 P CA 1.438 64.431 63.100 -0.178 0.000 0.803 164 P CB -0.082 31.422 31.700 -0.327 0.000 0.782 165 F N -0.970 119.002 119.950 0.037 0.000 2.367 165 F HA 0.026 4.552 4.527 -0.001 0.000 0.298 165 F C 2.318 178.208 175.800 0.150 0.000 1.094 165 F CA 0.855 58.900 58.000 0.075 0.000 1.409 165 F CB -0.852 38.204 39.000 0.094 0.000 1.064 165 F HN -0.183 nan 8.300 nan 0.000 0.528 166 I N -1.491 119.248 120.570 0.283 0.000 2.494 166 I HA -0.155 4.015 4.170 -0.001 0.000 0.250 166 I C 2.181 178.421 176.117 0.205 0.000 1.112 166 I CA 0.702 62.161 61.300 0.266 0.000 1.438 166 I CB -0.466 37.641 38.000 0.179 0.000 1.111 166 I HN -0.122 nan 8.210 nan 0.000 0.431 167 S N 0.640 116.393 115.700 0.088 0.000 2.474 167 S HA -0.111 4.358 4.470 -0.001 0.000 0.235 167 S C 1.815 176.384 174.600 -0.052 0.000 0.997 167 S CA 0.945 59.159 58.200 0.023 0.000 0.949 167 S CB -0.200 62.993 63.200 -0.011 0.000 0.766 167 S HN 0.325 nan 8.310 nan 0.000 0.517 168 K N -0.088 120.219 120.400 -0.156 0.000 2.283 168 K HA 0.012 4.331 4.320 -0.001 0.000 0.202 168 K C -0.373 175.917 176.600 -0.517 0.000 1.048 168 K CA 0.750 56.787 56.287 -0.416 0.000 0.948 168 K CB 0.047 32.108 32.500 -0.732 0.000 0.742 168 K HN 0.276 nan 8.250 nan 0.000 0.458 169 F N -1.480 118.480 119.950 0.016 0.000 2.538 169 F HA 0.333 4.860 4.527 -0.000 0.000 0.325 169 F C 0.998 176.806 175.800 0.013 0.000 1.066 169 F CA -0.958 57.050 58.000 0.015 0.000 0.946 169 F CB 1.348 40.361 39.000 0.021 0.000 1.199 169 F HN -0.253 nan 8.300 nan 0.000 0.473 170 A N 0.620 123.567 122.820 0.212 0.000 1.930 170 A HA 0.065 4.385 4.320 -0.001 0.000 0.215 170 A C 0.589 178.237 177.584 0.106 0.000 1.176 170 A CA 0.988 53.096 52.037 0.118 0.000 0.632 170 A CB -0.303 18.747 19.000 0.083 0.000 0.819 170 A HN 0.781 nan 8.150 nan 0.000 0.445 171 E N 0.485 120.752 120.200 0.111 0.000 3.898 171 E HA 0.199 4.549 4.350 -0.001 0.000 0.219 171 E C -2.800 173.807 176.600 0.011 0.000 1.207 171 E CA -1.803 54.630 56.400 0.055 0.000 1.240 171 E CB 1.052 30.770 29.700 0.030 0.000 1.239 171 E HN 0.397 nan 8.360 nan 0.000 0.422 172 P HA 0.084 nan 4.420 nan 0.000 0.275 172 P C 0.018 177.283 177.300 -0.058 0.000 1.227 172 P CA -0.249 62.817 63.100 -0.058 0.000 0.781 172 P CB 1.491 33.255 31.700 0.106 0.000 0.906 173 V N 4.052 123.890 119.914 -0.126 0.000 2.498 173 V HA 0.159 4.278 4.120 -0.001 0.000 0.279 173 V C 0.435 176.499 176.094 -0.050 0.000 1.048 173 V CA -0.333 61.923 62.300 -0.074 0.000 0.967 173 V CB 1.596 33.354 31.823 -0.108 0.000 0.988 173 V HN 0.286 nan 8.190 nan 0.000 0.473 174 V N 6.946 126.855 119.914 -0.009 0.000 2.409 174 V HA 0.473 4.592 4.120 -0.001 0.000 0.291 174 V C -0.071 176.023 176.094 0.001 0.000 1.020 174 V CA -0.482 61.821 62.300 0.004 0.000 0.848 174 V CB 1.756 33.596 31.823 0.028 0.000 0.990 174 V HN 0.650 nan 8.190 nan 0.000 0.430 175 I N 4.861 125.425 120.570 -0.010 0.000 2.365 175 I HA 0.384 4.553 4.170 -0.001 0.000 0.291 175 I C -0.389 175.727 176.117 -0.002 0.000 1.004 175 I CA -0.474 60.821 61.300 -0.008 0.000 1.311 175 I CB 1.681 39.670 38.000 -0.018 0.000 1.401 175 I HN 0.261 nan 8.210 nan 0.000 0.491 176 V N 5.601 125.516 119.914 0.000 0.000 2.350 176 V HA 0.267 4.387 4.120 -0.001 0.000 0.285 176 V C -0.308 175.785 176.094 -0.002 0.000 1.014 176 V CA -0.655 61.644 62.300 -0.001 0.000 0.831 176 V CB 1.449 33.268 31.823 -0.007 0.000 1.000 176 V HN 0.682 nan 8.190 nan 0.000 0.433 177 N N 3.559 122.258 118.700 -0.001 0.000 2.425 177 N HA 0.657 5.396 4.740 -0.001 0.000 0.268 177 N C -0.060 175.447 175.510 -0.005 0.000 0.991 177 N CA 0.913 53.963 53.050 -0.000 0.000 0.931 177 N CB 1.478 39.966 38.487 0.001 0.000 1.130 177 N HN 1.086 nan 8.380 nan 0.000 0.493 178 G N 3.237 112.030 108.800 -0.011 0.000 3.436 178 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.685 178 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.685 178 G C -0.994 173.880 174.900 -0.042 0.000 1.039 178 G CA -0.715 44.365 45.100 -0.034 0.000 0.879 178 G HN 0.482 nan 8.290 nan 0.000 0.478 179 I N 3.250 123.777 120.570 -0.073 0.000 2.395 179 I HA 0.548 4.717 4.170 -0.001 0.000 0.282 179 I C 1.119 177.187 176.117 -0.082 0.000 1.107 179 I CA 0.228 61.506 61.300 -0.037 0.000 1.210 179 I CB -0.127 37.906 38.000 0.056 0.000 1.456 179 I HN 0.756 nan 8.210 nan 0.000 0.504 180 G N 2.540 111.317 108.800 -0.039 0.000 3.247 180 G HA2 0.500 4.460 3.960 -0.001 0.000 0.199 180 G HA3 0.500 4.460 3.960 -0.001 0.000 0.199 180 G C 0.855 175.802 174.900 0.078 0.000 1.172 180 G CA 0.154 45.250 45.100 -0.006 0.000 0.844 180 G HN 0.380 nan 8.290 nan 0.000 0.619 181 G N -0.147 108.707 108.800 0.089 0.000 2.446 181 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.217 181 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.217 181 G C 1.710 176.723 174.900 0.188 0.000 1.168 181 G CA 1.282 46.470 45.100 0.147 0.000 0.771 181 G HN 0.296 nan 8.290 nan 0.000 0.551 182 L N 1.385 122.698 121.223 0.151 0.000 2.046 182 L HA 0.071 4.411 4.340 -0.001 0.000 0.208 182 L C 3.271 180.216 176.870 0.125 0.000 1.077 182 L CA 1.616 56.557 54.840 0.169 0.000 0.747 182 L CB -0.972 41.152 42.059 0.107 0.000 0.896 182 L HN 0.298 nan 8.230 nan 0.000 0.432 183 A N -1.151 121.698 122.820 0.048 0.000 2.019 183 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 183 A C 2.416 179.937 177.584 -0.106 0.000 1.164 183 A CA 1.538 53.564 52.037 -0.019 0.000 0.644 183 A CB -0.823 18.152 19.000 -0.040 0.000 0.805 183 A HN 0.213 nan 8.150 nan 0.000 0.449 184 V N -1.348 118.480 119.914 -0.142 0.000 2.282 184 V HA -0.334 3.785 4.120 -0.001 0.000 0.249 184 V C 2.366 178.216 176.094 -0.406 0.000 1.057 184 V CA 2.386 64.461 62.300 -0.375 0.000 1.032 184 V CB -0.969 30.596 31.823 -0.430 0.000 0.645 184 V HN 0.713 nan 8.190 nan 0.000 0.447 185 Y N -0.083 120.228 120.300 0.019 0.000 2.314 185 Y HA -0.074 4.476 4.550 -0.000 0.000 0.294 185 Y C 2.736 178.646 175.900 0.016 0.000 1.119 185 Y CA 1.320 59.440 58.100 0.034 0.000 1.179 185 Y CB -1.118 37.375 38.460 0.055 0.000 1.025 185 Y HN 0.140 nan 8.280 nan 0.000 0.541 186 T N 0.834 115.467 114.554 0.132 0.000 2.684 186 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 186 T C 1.989 176.706 174.700 0.029 0.000 1.036 186 T CA 1.808 63.954 62.100 0.077 0.000 1.148 186 T CB -0.506 68.396 68.868 0.056 0.000 0.863 186 T HN 0.216 nan 8.240 nan 0.000 0.436 187 I N 0.821 121.375 120.570 -0.026 0.000 2.179 187 I HA -0.197 3.973 4.170 -0.001 0.000 0.242 187 I C 2.834 178.928 176.117 -0.039 0.000 1.088 187 I CA 1.379 62.646 61.300 -0.054 0.000 1.357 187 I CB -0.385 37.540 38.000 -0.125 0.000 1.051 187 I HN 0.297 nan 8.210 nan 0.000 0.409 188 Q N 0.412 120.186 119.800 -0.043 0.000 2.123 188 Q HA -0.129 4.211 4.340 -0.001 0.000 0.199 188 Q C 2.369 178.390 176.000 0.035 0.000 0.966 188 Q CA 1.318 57.115 55.803 -0.010 0.000 0.845 188 Q CB 0.008 28.742 28.738 -0.007 0.000 0.907 188 Q HN 0.540 nan 8.270 nan 0.000 0.439 189 I N 0.583 121.192 120.570 0.065 0.000 2.252 189 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 189 I C 2.141 178.289 176.117 0.052 0.000 1.102 189 I CA 1.013 62.357 61.300 0.074 0.000 1.385 189 I CB -0.215 37.843 38.000 0.097 0.000 1.064 189 I HN 0.183 nan 8.210 nan 0.000 0.414 190 L N 0.367 121.615 121.223 0.042 0.000 2.012 190 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 190 L C 2.574 179.462 176.870 0.030 0.000 1.073 190 L CA 1.327 56.189 54.840 0.037 0.000 0.748 190 L CB -0.575 41.503 42.059 0.031 0.000 0.891 190 L HN 0.168 nan 8.230 nan 0.000 0.431 191 K N -0.125 120.286 120.400 0.019 0.000 2.155 191 K HA -0.003 4.317 4.320 -0.001 0.000 0.203 191 K C 2.127 178.739 176.600 0.020 0.000 1.052 191 K CA 1.223 57.517 56.287 0.013 0.000 0.948 191 K CB -0.417 32.081 32.500 -0.002 0.000 0.728 191 K HN 0.271 nan 8.250 nan 0.000 0.448 192 A N 0.927 123.763 122.820 0.028 0.000 1.972 192 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 192 A C 2.170 179.773 177.584 0.031 0.000 1.169 192 A CA 1.158 53.214 52.037 0.032 0.000 0.635 192 A CB -0.321 18.704 19.000 0.043 0.000 0.810 192 A HN 0.180 nan 8.150 nan 0.000 0.446 193 L N -1.502 119.741 121.223 0.034 0.000 2.286 193 L HA 0.197 4.537 4.340 -0.001 0.000 0.203 193 L C 0.412 177.301 176.870 0.032 0.000 1.068 193 L CA 0.171 55.032 54.840 0.034 0.000 0.811 193 L CB -0.124 41.959 42.059 0.039 0.000 0.989 193 L HN 0.287 nan 8.230 nan 0.000 0.467 194 M N 0.284 119.904 119.600 0.033 0.000 2.043 194 M HA 0.196 4.676 4.480 -0.001 0.000 0.322 194 M C 0.399 176.717 176.300 0.030 0.000 0.962 194 M CA 0.022 55.343 55.300 0.036 0.000 0.927 194 M CB 1.800 34.427 32.600 0.044 0.000 1.466 194 M HN -0.051 nan 8.290 nan 0.000 0.412 195 K N 2.631 123.048 120.400 0.028 0.000 2.228 195 K HA -0.046 4.274 4.320 -0.001 0.000 0.202 195 K C 1.299 177.914 176.600 0.025 0.000 1.051 195 K CA 1.227 57.528 56.287 0.023 0.000 0.960 195 K CB 0.381 32.894 32.500 0.020 0.000 0.743 195 K HN 0.700 nan 8.250 nan 0.000 0.458 196 N N 0.567 119.287 118.700 0.033 0.000 2.235 196 N HA -0.021 4.719 4.740 -0.001 0.000 0.209 196 N C 0.244 175.780 175.510 0.043 0.000 1.122 196 N CA -0.123 52.950 53.050 0.038 0.000 0.845 196 N CB 0.107 38.620 38.487 0.044 0.000 1.004 196 N HN 0.206 nan 8.380 nan 0.000 0.499 197 I N 0.955 121.550 120.570 0.041 0.000 2.499 197 I HA 0.196 4.365 4.170 -0.001 0.000 0.296 197 I C -0.766 175.377 176.117 0.043 0.000 0.992 197 I CA -0.220 61.107 61.300 0.044 0.000 1.297 197 I CB 1.324 39.350 38.000 0.044 0.000 1.410 197 I HN -0.126 nan 8.210 nan 0.000 0.507 198 T N 7.963 122.546 114.554 0.048 0.000 2.788 198 T HA 0.482 4.831 4.350 -0.001 0.000 0.296 198 T C -0.138 174.605 174.700 0.071 0.000 1.009 198 T CA -0.260 61.888 62.100 0.080 0.000 0.949 198 T CB 0.456 69.388 68.868 0.107 0.000 0.946 198 T HN 0.300 nan 8.240 nan 0.000 0.453 199 I N 3.486 124.096 120.570 0.067 0.000 2.331 199 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 199 I C -0.229 175.939 176.117 0.085 0.000 0.998 199 I CA -0.836 60.493 61.300 0.048 0.000 1.267 199 I CB 1.351 39.359 38.000 0.012 0.000 1.386 199 I HN 0.237 nan 8.210 nan 0.000 0.476 200 V N 5.790 125.744 119.914 0.067 0.000 2.347 200 V HA 0.448 4.568 4.120 -0.001 0.000 0.280 200 V C 0.647 176.764 176.094 0.037 0.000 1.021 200 V CA -0.564 61.782 62.300 0.077 0.000 0.847 200 V CB 1.356 33.206 31.823 0.045 0.000 0.990 200 V HN 0.890 nan 8.190 nan 0.000 0.444 201 G N 5.429 114.250 108.800 0.036 0.000 2.338 201 G HA2 0.676 4.636 3.960 -0.001 0.000 0.298 201 G HA3 0.676 4.636 3.960 -0.001 0.000 0.298 201 G C -0.651 174.265 174.900 0.027 0.000 1.140 201 G CA -0.395 44.715 45.100 0.017 0.000 0.860 201 G HN 0.622 nan 8.290 nan 0.000 0.470 202 I N 1.619 122.202 120.570 0.020 0.000 2.406 202 I HA 0.528 4.697 4.170 -0.001 0.000 0.290 202 I C -0.015 176.119 176.117 0.029 0.000 0.999 202 I CA -0.516 60.799 61.300 0.024 0.000 1.124 202 I CB 2.024 40.034 38.000 0.016 0.000 1.289 202 I HN 0.521 nan 8.210 nan 0.000 0.441 203 S N 3.553 119.279 115.700 0.044 0.000 2.565 203 S HA 0.614 5.084 4.470 -0.001 0.000 0.269 203 S C 0.453 175.093 174.600 0.065 0.000 1.153 203 S CA -0.128 58.106 58.200 0.056 0.000 0.835 203 S CB 1.831 65.085 63.200 0.091 0.000 1.122 203 S HN 0.710 nan 8.310 nan 0.000 0.462 204 R N 0.963 121.504 120.500 0.069 0.000 2.275 204 R HA 0.407 4.746 4.340 -0.001 0.000 0.199 204 R C 1.111 177.456 176.300 0.074 0.000 0.989 204 R CA 1.188 57.325 56.100 0.061 0.000 1.016 204 R CB -0.952 29.379 30.300 0.051 0.000 0.918 204 R HN 0.761 nan 8.270 nan 0.000 0.473 205 S N 0.009 115.782 115.700 0.121 0.000 2.442 205 S HA 0.362 4.832 4.470 -0.001 0.000 0.297 205 S C 0.914 175.551 174.600 0.062 0.000 1.131 205 S CA -0.564 57.697 58.200 0.100 0.000 1.092 205 S CB 1.652 64.970 63.200 0.197 0.000 0.998 205 S HN 0.371 nan 8.310 nan 0.000 0.478 206 K N 5.104 125.513 120.400 0.016 0.000 2.097 206 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 206 K C 1.941 178.538 176.600 -0.007 0.000 1.049 206 K CA 1.949 58.242 56.287 0.011 0.000 0.933 206 K CB -0.311 32.189 32.500 0.000 0.000 0.717 206 K HN 0.716 nan 8.250 nan 0.000 0.442 207 K N -0.695 119.659 120.400 -0.077 0.000 2.063 207 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 207 K C 1.855 178.405 176.600 -0.083 0.000 1.048 207 K CA 1.990 58.195 56.287 -0.135 0.000 0.928 207 K CB -0.275 32.054 32.500 -0.285 0.000 0.713 207 K HN 0.437 nan 8.250 nan 0.000 0.442 208 H N -0.565 118.537 119.070 0.052 0.000 2.389 208 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 208 H C 2.242 177.631 175.328 0.101 0.000 1.081 208 H CA 1.294 57.399 56.048 0.095 0.000 1.345 208 H CB 0.217 30.018 29.762 0.066 0.000 1.393 208 H HN 0.166 nan 8.280 nan 0.000 0.520 209 R N 0.559 121.158 120.500 0.165 0.000 2.081 209 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 209 R C 1.526 177.872 176.300 0.076 0.000 1.131 209 R CA 1.504 57.663 56.100 0.098 0.000 0.960 209 R CB -0.118 30.224 30.300 0.069 0.000 0.856 209 R HN 0.404 nan 8.270 nan 0.000 0.436 210 D N 0.404 120.850 120.400 0.077 0.000 2.123 210 D HA -0.190 4.449 4.640 -0.001 0.000 0.196 210 D C 1.570 177.939 176.300 0.116 0.000 0.992 210 D CA 1.061 55.104 54.000 0.071 0.000 0.833 210 D CB -0.302 40.534 40.800 0.059 0.000 0.954 210 D HN 0.072 nan 8.370 nan 0.000 0.455 211 F N 1.538 121.475 119.950 -0.022 0.000 2.186 211 F HA -0.051 4.476 4.527 -0.001 0.000 0.299 211 F C 2.189 177.941 175.800 -0.079 0.000 1.090 211 F CA 0.982 58.953 58.000 -0.049 0.000 1.307 211 F CB -0.487 38.498 39.000 -0.025 0.000 1.019 211 F HN -0.070 nan 8.300 nan 0.000 0.489 212 A N 0.499 123.269 122.820 -0.083 0.000 1.902 212 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 212 A C 2.363 179.835 177.584 -0.188 0.000 1.181 212 A CA 1.784 53.708 52.037 -0.189 0.000 0.623 212 A CB -1.160 17.801 19.000 -0.065 0.000 0.818 212 A HN 0.463 nan 8.150 nan 0.000 0.443 213 L N -0.843 120.315 121.223 -0.107 0.000 2.046 213 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 213 L C 2.683 179.479 176.870 -0.124 0.000 1.077 213 L CA 1.911 56.692 54.840 -0.100 0.000 0.747 213 L CB -0.506 41.519 42.059 -0.057 0.000 0.896 213 L HN 0.634 nan 8.230 nan 0.000 0.432 214 E N 0.653 120.773 120.200 -0.133 0.000 2.110 214 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 214 E C 2.268 178.734 176.600 -0.223 0.000 0.988 214 E CA 1.034 57.363 56.400 -0.118 0.000 0.804 214 E CB -0.028 29.662 29.700 -0.017 0.000 0.745 214 E HN 0.487 nan 8.360 nan 0.000 0.458 215 L N -1.030 119.924 121.223 -0.448 0.000 2.291 215 L HA 0.079 4.418 4.340 -0.001 0.000 0.214 215 L C 1.657 178.388 176.870 -0.232 0.000 1.120 215 L CA 0.842 55.402 54.840 -0.466 0.000 0.799 215 L CB 0.168 41.817 42.059 -0.683 0.000 0.925 215 L HN 0.492 nan 8.230 nan 0.000 0.446 216 G N -1.190 107.502 108.800 -0.180 0.000 2.273 216 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.162 216 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.162 216 G C 0.305 175.144 174.900 -0.101 0.000 1.006 216 G CA -0.276 44.757 45.100 -0.113 0.000 0.704 216 G HN 0.359 nan 8.290 nan 0.000 0.487 217 A N 0.506 123.258 122.820 -0.114 0.000 2.531 217 A HA 0.476 4.795 4.320 -0.001 0.000 0.236 217 A C 1.199 178.717 177.584 -0.110 0.000 1.062 217 A CA 1.048 53.037 52.037 -0.081 0.000 0.760 217 A CB 0.278 19.238 19.000 -0.066 0.000 0.995 217 A HN 0.222 nan 8.150 nan 0.000 0.501 218 D N -0.048 120.287 120.400 -0.110 0.000 2.183 218 D HA 0.066 4.705 4.640 -0.001 0.000 0.205 218 D C -0.415 175.506 176.300 -0.632 0.000 0.962 218 D CA 1.690 55.505 54.000 -0.308 0.000 0.849 218 D CB 0.099 40.783 40.800 -0.193 0.000 0.978 218 D HN 0.653 nan 8.370 nan 0.000 0.488 219 Y N -0.723 119.562 120.300 -0.025 0.000 2.588 219 Y HA 0.378 4.928 4.550 -0.001 0.000 0.343 219 Y C -0.119 175.769 175.900 -0.020 0.000 1.065 219 Y CA -1.322 56.765 58.100 -0.021 0.000 1.038 219 Y CB 2.050 40.498 38.460 -0.021 0.000 1.297 219 Y HN -0.322 nan 8.280 nan 0.000 0.467 220 V N -1.302 118.701 119.914 0.149 0.000 3.040 220 V HA 0.957 5.077 4.120 -0.001 0.000 0.312 220 V C -0.695 175.445 176.094 0.077 0.000 1.115 220 V CA -0.702 61.649 62.300 0.085 0.000 0.998 220 V CB 1.734 33.587 31.823 0.050 0.000 1.042 220 V HN 0.757 nan 8.190 nan 0.000 0.433 221 S N 0.622 116.353 115.700 0.052 0.000 2.552 221 S HA 0.439 4.908 4.470 -0.001 0.000 0.272 221 S C -1.035 173.584 174.600 0.032 0.000 1.150 221 S CA -0.662 57.560 58.200 0.037 0.000 0.849 221 S CB 1.953 65.167 63.200 0.023 0.000 1.113 221 S HN 0.957 nan 8.310 nan 0.000 0.458 222 E N 2.042 122.258 120.200 0.027 0.000 2.404 222 E HA 0.066 4.415 4.350 -0.001 0.000 0.261 222 E C 0.872 177.484 176.600 0.020 0.000 1.074 222 E CA -0.263 56.153 56.400 0.026 0.000 0.917 222 E CB 0.524 30.237 29.700 0.023 0.000 0.965 222 E HN 0.712 nan 8.360 nan 0.000 0.433 223 M N 3.266 122.879 119.600 0.022 0.000 2.108 223 M HA -0.228 4.252 4.480 -0.001 0.000 0.261 223 M C 1.921 178.231 176.300 0.016 0.000 1.066 223 M CA 1.967 57.278 55.300 0.019 0.000 1.107 223 M CB -0.244 32.372 32.600 0.027 0.000 1.356 223 M HN 0.465 nan 8.290 nan 0.000 0.406 224 K N -1.553 118.859 120.400 0.018 0.000 2.209 224 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 224 K C 0.661 177.265 176.600 0.007 0.000 1.048 224 K CA 1.705 58.002 56.287 0.016 0.000 0.940 224 K CB -0.499 32.011 32.500 0.016 0.000 0.729 224 K HN 0.340 nan 8.250 nan 0.000 0.451 225 D N 0.716 121.118 120.400 0.004 0.000 2.349 225 D HA 0.118 4.758 4.640 -0.001 0.000 0.214 225 D C 1.650 177.941 176.300 -0.015 0.000 1.063 225 D CA 0.564 54.562 54.000 -0.004 0.000 0.847 225 D CB 0.564 41.364 40.800 0.001 0.000 0.933 225 D HN 0.375 nan 8.370 nan 0.000 0.513 226 A N 1.150 123.962 122.820 -0.014 0.000 1.930 226 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 226 A C 2.105 179.662 177.584 -0.045 0.000 1.175 226 A CA 1.423 53.444 52.037 -0.027 0.000 0.627 226 A CB -0.387 18.602 19.000 -0.019 0.000 0.815 226 A HN 0.220 nan 8.150 nan 0.000 0.443 227 E N 0.669 120.846 120.200 -0.038 0.000 2.058 227 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 227 E C 2.179 178.744 176.600 -0.059 0.000 0.997 227 E CA 2.029 58.400 56.400 -0.049 0.000 0.801 227 E CB -0.171 29.506 29.700 -0.038 0.000 0.746 227 E HN 0.722 nan 8.360 nan 0.000 0.450 228 S N 0.479 116.150 115.700 -0.049 0.000 2.382 228 S HA -0.191 4.279 4.470 -0.001 0.000 0.228 228 S C 2.058 176.614 174.600 -0.074 0.000 1.027 228 S CA 1.085 59.253 58.200 -0.053 0.000 0.991 228 S CB -0.503 62.674 63.200 -0.038 0.000 0.823 228 S HN 0.326 nan 8.310 nan 0.000 0.469 229 L N 1.724 122.897 121.223 -0.083 0.000 1.994 229 L HA 0.130 4.469 4.340 -0.001 0.000 0.208 229 L C 2.334 179.106 176.870 -0.164 0.000 1.071 229 L CA 1.628 56.391 54.840 -0.129 0.000 0.745 229 L CB -0.641 41.343 42.059 -0.126 0.000 0.892 229 L HN 0.352 nan 8.230 nan 0.000 0.431 230 I N -0.262 120.226 120.570 -0.136 0.000 2.286 230 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 230 I C 2.078 178.114 176.117 -0.136 0.000 1.115 230 I CA 0.981 62.194 61.300 -0.144 0.000 1.392 230 I CB -0.582 37.348 38.000 -0.117 0.000 1.065 230 I HN 0.380 nan 8.210 nan 0.000 0.418 231 N N 0.970 119.602 118.700 -0.113 0.000 2.094 231 N HA -0.167 4.573 4.740 -0.001 0.000 0.191 231 N C 2.008 177.456 175.510 -0.103 0.000 1.023 231 N CA 1.312 54.301 53.050 -0.102 0.000 0.857 231 N CB -0.335 38.103 38.487 -0.082 0.000 1.013 231 N HN 0.184 nan 8.380 nan 0.000 0.426 232 K N 0.647 120.981 120.400 -0.110 0.000 2.097 232 K HA 0.117 4.437 4.320 -0.001 0.000 0.205 232 K C 2.295 178.818 176.600 -0.127 0.000 1.050 232 K CA 0.387 56.610 56.287 -0.107 0.000 0.938 232 K CB -0.622 31.814 32.500 -0.106 0.000 0.718 232 K HN 0.297 nan 8.250 nan 0.000 0.442 233 L N 1.084 122.202 121.223 -0.175 0.000 2.217 233 L HA -0.039 4.300 4.340 -0.001 0.000 0.211 233 L C 2.235 179.024 176.870 -0.135 0.000 1.107 233 L CA 1.644 56.370 54.840 -0.191 0.000 0.783 233 L CB -0.495 41.394 42.059 -0.284 0.000 0.919 233 L HN 0.465 nan 8.230 nan 0.000 0.442 234 T N -5.970 108.505 114.554 -0.132 0.000 3.132 234 T HA 0.112 4.462 4.350 -0.001 0.000 0.274 234 T C 0.492 175.132 174.700 -0.102 0.000 1.011 234 T CA -0.122 61.901 62.100 -0.127 0.000 0.899 234 T CB 0.082 68.850 68.868 -0.165 0.000 1.089 234 T HN 0.164 nan 8.240 nan 0.000 0.543 235 D N 1.271 121.620 120.400 -0.084 0.000 2.708 235 D HA -0.143 4.497 4.640 -0.001 0.000 0.236 235 D C 1.303 177.559 176.300 -0.074 0.000 1.146 235 D CA 1.717 55.677 54.000 -0.067 0.000 0.662 235 D CB -1.545 39.226 40.800 -0.049 0.000 1.059 235 D HN 1.051 nan 8.370 nan 0.000 0.428 236 G N -1.424 107.322 108.800 -0.089 0.000 2.179 236 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.260 236 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.260 236 G C 0.940 175.770 174.900 -0.117 0.000 0.977 236 G CA 0.702 45.744 45.100 -0.097 0.000 0.641 236 G HN 0.746 nan 8.290 nan 0.000 0.533 237 L N 0.622 121.772 121.223 -0.120 0.000 2.056 237 L HA 0.506 4.846 4.340 -0.001 0.000 0.207 237 L C 1.662 178.437 176.870 -0.158 0.000 1.078 237 L CA 3.157 57.918 54.840 -0.132 0.000 0.749 237 L CB -0.516 41.461 42.059 -0.137 0.000 0.901 237 L HN 2.027 nan 8.230 nan 0.000 0.433 238 G N -1.951 106.748 108.800 -0.168 0.000 2.592 238 G HA2 0.211 4.171 3.960 -0.001 0.000 0.684 238 G HA3 0.211 4.171 3.960 -0.001 0.000 0.684 238 G C -0.495 174.284 174.900 -0.201 0.000 1.291 238 G CA -0.431 44.571 45.100 -0.163 0.000 0.891 238 G HN 0.794 nan 8.290 nan 0.000 0.544 239 A N -0.223 122.502 122.820 -0.158 0.000 2.371 239 A HA 0.737 5.057 4.320 -0.001 0.000 0.257 239 A C 1.529 179.024 177.584 -0.148 0.000 1.089 239 A CA 0.974 52.919 52.037 -0.155 0.000 0.794 239 A CB 0.711 19.653 19.000 -0.097 0.000 1.029 239 A HN 1.738 nan 8.150 nan 0.000 0.488 240 S N 0.599 116.209 115.700 -0.149 0.000 2.395 240 S HA 0.138 4.608 4.470 -0.001 0.000 0.225 240 S C 0.577 175.220 174.600 0.072 0.000 1.027 240 S CA 0.807 59.020 58.200 0.021 0.000 0.965 240 S CB -0.093 63.187 63.200 0.133 0.000 0.812 240 S HN 0.599 nan 8.310 nan 0.000 0.482 241 I N 0.048 120.624 120.570 0.009 0.000 2.827 241 I HA 0.526 4.696 4.170 -0.001 0.000 0.298 241 I C -1.365 174.731 176.117 -0.036 0.000 1.235 241 I CA -0.693 60.591 61.300 -0.027 0.000 1.021 241 I CB 1.974 39.988 38.000 0.023 0.000 1.259 241 I HN 0.031 nan 8.210 nan 0.000 0.427 242 A N 6.866 129.654 122.820 -0.054 0.000 2.335 242 A HA 0.754 5.074 4.320 -0.001 0.000 0.304 242 A C -0.764 176.801 177.584 -0.031 0.000 1.118 242 A CA -0.458 51.557 52.037 -0.037 0.000 0.757 242 A CB 0.796 19.773 19.000 -0.039 0.000 1.188 242 A HN 0.549 nan 8.150 nan 0.000 0.460 243 I N 2.501 123.063 120.570 -0.012 0.000 2.301 243 I HA 0.149 4.319 4.170 -0.001 0.000 0.292 243 I C -0.447 175.669 176.117 -0.001 0.000 1.046 243 I CA -0.260 61.038 61.300 -0.003 0.000 1.282 243 I CB 1.091 39.098 38.000 0.013 0.000 1.409 243 I HN 0.548 nan 8.210 nan 0.000 0.484 244 D N 7.475 127.873 120.400 -0.002 0.000 2.428 244 D HA 0.229 4.869 4.640 -0.001 0.000 0.221 244 D C 0.640 176.943 176.300 0.006 0.000 1.123 244 D CA -0.172 53.828 54.000 0.000 0.000 0.869 244 D CB 1.015 41.815 40.800 -0.001 0.000 1.032 244 D HN 0.438 nan 8.370 nan 0.000 0.506 245 L N 2.667 123.895 121.223 0.007 0.000 2.591 245 L HA 0.068 4.407 4.340 -0.001 0.000 0.228 245 L C 1.462 178.334 176.870 0.004 0.000 1.133 245 L CA -0.060 54.786 54.840 0.011 0.000 0.880 245 L CB 0.246 42.313 42.059 0.014 0.000 1.033 245 L HN 0.279 nan 8.230 nan 0.000 0.450 246 V N -0.806 119.109 119.914 0.001 0.000 2.735 246 V HA 0.329 4.449 4.120 -0.001 0.000 0.234 246 V C 1.274 177.368 176.094 0.000 0.000 1.121 246 V CA 0.691 62.990 62.300 -0.002 0.000 1.160 246 V CB -0.379 31.442 31.823 -0.002 0.000 0.908 246 V HN 0.407 nan 8.190 nan 0.000 0.495 247 G N 2.620 111.422 108.800 0.004 0.000 2.470 247 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.286 247 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.286 247 G C 0.058 174.961 174.900 0.004 0.000 1.115 247 G CA 0.438 45.540 45.100 0.004 0.000 1.122 247 G HN 0.887 nan 8.290 nan 0.000 0.522 248 T N -3.283 111.277 114.554 0.010 0.000 2.927 248 T HA 0.690 5.040 4.350 -0.001 0.000 0.286 248 T C 1.061 175.773 174.700 0.020 0.000 1.040 248 T CA 0.167 62.272 62.100 0.008 0.000 1.010 248 T CB 1.983 70.855 68.868 0.005 0.000 1.177 248 T HN 0.108 nan 8.240 nan 0.000 0.546 249 E N -0.009 120.199 120.200 0.013 0.000 2.097 249 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 249 E C 1.914 178.541 176.600 0.044 0.000 1.000 249 E CA 1.255 57.666 56.400 0.020 0.000 0.804 249 E CB 0.069 29.762 29.700 -0.010 0.000 0.740 249 E HN 0.557 nan 8.360 nan 0.000 0.454 250 E N -0.472 119.746 120.200 0.029 0.000 2.112 250 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 250 E C 2.321 178.980 176.600 0.099 0.000 0.979 250 E CA 1.467 57.900 56.400 0.054 0.000 0.814 250 E CB -0.345 29.366 29.700 0.019 0.000 0.762 250 E HN 0.404 nan 8.360 nan 0.000 0.460 251 T N -0.634 113.959 114.554 0.064 0.000 2.708 251 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 251 T C 2.173 176.910 174.700 0.062 0.000 1.037 251 T CA 2.369 64.502 62.100 0.054 0.000 1.146 251 T CB -0.886 67.999 68.868 0.029 0.000 0.865 251 T HN 0.216 nan 8.240 nan 0.000 0.435 252 T N -0.901 113.693 114.554 0.066 0.000 2.777 252 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 252 T C 1.797 176.543 174.700 0.076 0.000 1.040 252 T CA 1.194 63.326 62.100 0.054 0.000 1.141 252 T CB -1.168 67.728 68.868 0.046 0.000 0.868 252 T HN 0.454 nan 8.240 nan 0.000 0.444 253 Y N 3.182 123.486 120.300 0.006 0.000 2.081 253 Y HA -0.235 4.315 4.550 -0.001 0.000 0.280 253 Y C 2.354 178.263 175.900 0.016 0.000 1.163 253 Y CA 2.043 60.152 58.100 0.014 0.000 1.135 253 Y CB -0.561 37.906 38.460 0.013 0.000 0.970 253 Y HN 0.162 nan 8.280 nan 0.000 0.498 254 N N 0.161 118.944 118.700 0.139 0.000 2.171 254 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 254 N C 1.967 177.460 175.510 -0.027 0.000 1.021 254 N CA 1.525 54.607 53.050 0.053 0.000 0.854 254 N CB -0.503 38.050 38.487 0.110 0.000 0.994 254 N HN 0.407 nan 8.380 nan 0.000 0.426 255 L N 0.506 121.721 121.223 -0.013 0.000 2.046 255 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 255 L C 2.476 179.312 176.870 -0.057 0.000 1.077 255 L CA 1.348 56.170 54.840 -0.031 0.000 0.747 255 L CB -0.942 41.106 42.059 -0.018 0.000 0.896 255 L HN 0.201 nan 8.230 nan 0.000 0.432 256 G N 0.121 108.876 108.800 -0.075 0.000 2.469 256 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 256 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 256 G C 1.660 176.510 174.900 -0.083 0.000 1.150 256 G CA 0.755 45.806 45.100 -0.081 0.000 0.763 256 G HN 0.320 nan 8.290 nan 0.000 0.561 257 K N -0.189 120.134 120.400 -0.128 0.000 2.280 257 K HA 0.131 4.451 4.320 -0.001 0.000 0.202 257 K C 2.261 178.817 176.600 -0.073 0.000 1.047 257 K CA 0.407 56.634 56.287 -0.100 0.000 0.942 257 K CB -0.148 32.269 32.500 -0.139 0.000 0.739 257 K HN 0.298 nan 8.250 nan 0.000 0.457 258 L N 0.923 122.103 121.223 -0.071 0.000 2.492 258 L HA 0.034 4.373 4.340 -0.001 0.000 0.223 258 L C 0.613 177.434 176.870 -0.081 0.000 1.132 258 L CA 0.014 54.811 54.840 -0.072 0.000 0.850 258 L CB -0.198 41.824 42.059 -0.062 0.000 0.966 258 L HN 0.091 nan 8.230 nan 0.000 0.454 259 L N 0.278 121.459 121.223 -0.069 0.000 2.417 259 L HA 0.299 4.638 4.340 -0.001 0.000 0.268 259 L C 0.863 177.691 176.870 -0.070 0.000 1.158 259 L CA -0.508 54.294 54.840 -0.062 0.000 0.819 259 L CB 0.619 42.654 42.059 -0.041 0.000 1.112 259 L HN 0.007 nan 8.230 nan 0.000 0.458 260 A N 2.480 125.261 122.820 -0.065 0.000 2.386 260 A HA 0.240 4.560 4.320 -0.001 0.000 0.246 260 A C -0.067 177.530 177.584 0.022 0.000 1.089 260 A CA -0.435 51.573 52.037 -0.049 0.000 0.790 260 A CB 0.062 19.050 19.000 -0.021 0.000 1.042 260 A HN 0.727 nan 8.150 nan 0.000 0.497 261 Q N 0.490 120.299 119.800 0.015 0.000 2.333 261 Q HA 0.202 4.542 4.340 -0.001 0.000 0.299 261 Q C 0.376 176.480 176.000 0.174 0.000 1.067 261 Q CA 1.456 57.333 55.803 0.124 0.000 0.943 261 Q CB 0.007 28.831 28.738 0.142 0.000 1.233 261 Q HN 0.804 nan 8.270 nan 0.000 0.401 262 E N -1.252 119.058 120.200 0.184 0.000 3.975 262 E HA -0.240 4.110 4.350 -0.001 0.000 0.342 262 E C 0.456 177.192 176.600 0.227 0.000 0.677 262 E CA 0.523 57.047 56.400 0.205 0.000 1.238 262 E CB -1.615 28.211 29.700 0.210 0.000 1.665 262 E HN 0.773 nan 8.360 nan 0.000 0.429 263 G N 0.592 109.481 108.800 0.149 0.000 2.667 263 G HA2 0.517 4.477 3.960 -0.001 0.000 0.250 263 G HA3 0.517 4.477 3.960 -0.001 0.000 0.250 263 G C -0.309 174.487 174.900 -0.174 0.000 1.212 263 G CA 0.251 45.377 45.100 0.044 0.000 0.874 263 G HN 0.348 nan 8.290 nan 0.000 0.561 264 A N -0.240 122.349 122.820 -0.385 0.000 2.414 264 A HA 0.687 5.007 4.320 -0.001 0.000 0.306 264 A C -0.432 176.993 177.584 -0.264 0.000 1.054 264 A CA -0.692 51.073 52.037 -0.452 0.000 0.724 264 A CB 1.207 19.630 19.000 -0.961 0.000 1.267 264 A HN 0.621 nan 8.150 nan 0.000 0.418 265 I N 2.762 123.228 120.570 -0.172 0.000 2.395 265 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 265 I C -0.500 175.556 176.117 -0.103 0.000 1.023 265 I CA -0.398 60.838 61.300 -0.107 0.000 1.350 265 I CB 0.982 38.945 38.000 -0.062 0.000 1.409 265 I HN 0.365 nan 8.210 nan 0.000 0.507 266 I N 7.349 127.876 120.570 -0.071 0.000 2.297 266 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 266 I C -0.205 175.903 176.117 -0.015 0.000 1.033 266 I CA -0.587 60.692 61.300 -0.036 0.000 1.253 266 I CB 0.855 38.849 38.000 -0.011 0.000 1.396 266 I HN 0.380 nan 8.210 nan 0.000 0.476 267 L N 8.535 129.751 121.223 -0.010 0.000 2.295 267 L HA 0.286 4.625 4.340 -0.001 0.000 0.288 267 L C 0.460 177.333 176.870 0.006 0.000 1.079 267 L CA 0.521 55.359 54.840 -0.003 0.000 0.830 267 L CB 1.007 43.063 42.059 -0.005 0.000 1.200 267 L HN 0.436 nan 8.230 nan 0.000 0.438 268 V N 4.020 123.940 119.914 0.011 0.000 2.806 268 V HA 0.332 4.451 4.120 -0.001 0.000 0.239 268 V C 1.384 177.485 176.094 0.013 0.000 1.113 268 V CA 0.696 63.007 62.300 0.019 0.000 1.137 268 V CB -0.440 31.402 31.823 0.031 0.000 0.865 268 V HN 0.808 nan 8.190 nan 0.000 0.482 269 G N 1.204 110.010 108.800 0.010 0.000 2.527 269 G HA2 0.434 4.393 3.960 -0.001 0.000 0.248 269 G HA3 0.434 4.393 3.960 -0.001 0.000 0.248 269 G C -0.046 174.852 174.900 -0.004 0.000 1.231 269 G CA -0.145 44.958 45.100 0.004 0.000 0.838 269 G HN 0.507 nan 8.290 nan 0.000 0.570 270 M N -0.145 119.448 119.600 -0.011 0.000 4.125 270 M HA 0.400 4.879 4.480 -0.001 0.000 0.476 270 M C 0.158 176.445 176.300 -0.022 0.000 1.980 270 M CA -0.362 54.927 55.300 -0.018 0.000 0.547 270 M CB 1.204 33.787 32.600 -0.028 0.000 1.434 270 M HN 0.456 nan 8.290 nan 0.000 0.548 271 E N 1.538 121.730 120.200 -0.015 0.000 2.152 271 E HA 0.067 4.417 4.350 -0.001 0.000 0.192 271 E C 1.148 177.736 176.600 -0.019 0.000 0.983 271 E CA 0.823 57.213 56.400 -0.015 0.000 0.818 271 E CB 0.298 29.993 29.700 -0.008 0.000 0.758 271 E HN 0.755 nan 8.360 nan 0.000 0.467 272 G N 0.413 109.203 108.800 -0.016 0.000 2.504 272 G HA2 0.024 3.984 3.960 -0.001 0.000 0.288 272 G HA3 0.024 3.984 3.960 -0.001 0.000 0.288 272 G C 0.490 175.375 174.900 -0.024 0.000 1.182 272 G CA -0.513 44.576 45.100 -0.018 0.000 0.894 272 G HN -0.114 nan 8.290 nan 0.000 0.521 273 K N -0.275 120.110 120.400 -0.026 0.000 2.062 273 K HA 0.102 4.422 4.320 -0.001 0.000 0.205 273 K C 1.302 177.888 176.600 -0.023 0.000 1.051 273 K CA 1.112 57.381 56.287 -0.030 0.000 0.941 273 K CB -0.298 32.184 32.500 -0.031 0.000 0.719 273 K HN 0.632 nan 8.250 nan 0.000 0.440 274 R N -1.224 119.266 120.500 -0.016 0.000 2.888 274 R HA 0.525 4.864 4.340 -0.001 0.000 0.266 274 R C -0.862 175.438 176.300 0.000 0.000 1.020 274 R CA -0.575 55.520 56.100 -0.009 0.000 0.963 274 R CB 2.302 32.598 30.300 -0.007 0.000 1.197 274 R HN 0.201 nan 8.270 nan 0.000 0.481 275 V N -1.446 118.473 119.914 0.008 0.000 2.994 275 V HA 0.889 5.009 4.120 -0.001 0.000 0.318 275 V C -0.431 175.686 176.094 0.039 0.000 1.085 275 V CA -0.673 61.641 62.300 0.024 0.000 0.998 275 V CB 1.800 33.636 31.823 0.021 0.000 1.063 275 V HN 0.884 nan 8.190 nan 0.000 0.447 276 S N 2.233 117.976 115.700 0.072 0.000 2.556 276 S HA 0.873 5.343 4.470 -0.001 0.000 0.271 276 S C -1.345 173.366 174.600 0.184 0.000 1.135 276 S CA -0.796 57.469 58.200 0.108 0.000 0.858 276 S CB 1.741 64.993 63.200 0.087 0.000 1.114 276 S HN 0.966 nan 8.310 nan 0.000 0.468 277 L N 1.227 122.565 121.223 0.192 0.000 2.434 277 L HA 0.546 4.886 4.340 -0.001 0.000 0.260 277 L C -0.279 176.712 176.870 0.202 0.000 0.983 277 L CA -0.720 54.215 54.840 0.158 0.000 0.820 277 L CB 2.136 44.228 42.059 0.055 0.000 1.361 277 L HN 0.842 nan 8.230 nan 0.000 0.410 278 E N 1.024 121.285 120.200 0.101 0.000 2.417 278 E HA 0.113 4.463 4.350 -0.001 0.000 0.261 278 E C 0.662 177.330 176.600 0.113 0.000 1.000 278 E CA 0.395 56.889 56.400 0.156 0.000 0.919 278 E CB 1.513 31.225 29.700 0.020 0.000 0.955 278 E HN 0.722 nan 8.360 nan 0.000 0.455 279 A N 5.566 128.464 122.820 0.130 0.000 1.877 279 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 279 A C 1.746 179.375 177.584 0.076 0.000 1.186 279 A CA 1.181 53.269 52.037 0.085 0.000 0.620 279 A CB -0.563 18.484 19.000 0.078 0.000 0.822 279 A HN 0.879 nan 8.150 nan 0.000 0.443 280 F N 0.837 120.776 119.950 -0.018 0.000 2.051 280 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 280 F C 1.998 177.745 175.800 -0.089 0.000 1.122 280 F CA 2.326 60.288 58.000 -0.064 0.000 1.201 280 F CB -0.357 38.622 39.000 -0.035 0.000 0.978 280 F HN 0.366 nan 8.300 nan 0.000 0.472 281 D N -0.841 119.746 120.400 0.311 0.000 2.149 281 D HA -0.182 4.458 4.640 -0.001 0.000 0.198 281 D C 1.997 178.371 176.300 0.125 0.000 0.990 281 D CA 2.046 56.224 54.000 0.296 0.000 0.839 281 D CB -0.111 40.832 40.800 0.239 0.000 0.948 281 D HN 0.336 nan 8.370 nan 0.000 0.460 282 T N -0.782 113.790 114.554 0.030 0.000 2.809 282 T HA 0.054 4.404 4.350 -0.001 0.000 0.260 282 T C 1.951 176.616 174.700 -0.060 0.000 1.039 282 T CA 1.157 63.262 62.100 0.007 0.000 1.141 282 T CB -0.431 68.440 68.868 0.006 0.000 0.869 282 T HN 0.223 nan 8.240 nan 0.000 0.437 283 A N 1.127 123.865 122.820 -0.137 0.000 1.873 283 A HA 0.012 4.331 4.320 -0.001 0.000 0.215 283 A C 2.538 179.926 177.584 -0.327 0.000 1.186 283 A CA 1.150 53.073 52.037 -0.190 0.000 0.616 283 A CB -0.992 17.895 19.000 -0.188 0.000 0.823 283 A HN 0.322 nan 8.150 nan 0.000 0.442 284 V N -2.446 117.096 119.914 -0.620 0.000 2.515 284 V HA -0.231 3.888 4.120 -0.001 0.000 0.250 284 V C 1.724 177.296 176.094 -0.869 0.000 1.058 284 V CA 1.430 63.136 62.300 -0.990 0.000 1.064 284 V CB -0.887 29.864 31.823 -1.787 0.000 0.675 284 V HN 0.805 nan 8.190 nan 0.000 0.461 285 W N -0.961 120.258 121.300 -0.134 0.000 3.123 285 W HA 0.371 5.030 4.660 -0.001 0.000 0.383 285 W C 0.802 177.304 176.519 -0.029 0.000 1.102 285 W CA -0.618 56.692 57.345 -0.059 0.000 1.865 285 W CB -0.141 29.301 29.460 -0.030 0.000 1.111 285 W HN 0.198 nan 8.180 nan 0.000 0.621 286 N N 1.048 119.797 118.700 0.081 0.000 2.735 286 N HA -0.206 4.534 4.740 -0.001 0.000 0.248 286 N C -0.299 175.269 175.510 0.097 0.000 1.083 286 N CA 0.926 54.019 53.050 0.072 0.000 0.703 286 N CB -1.451 37.087 38.487 0.084 0.000 1.005 286 N HN 0.317 nan 8.380 nan 0.000 0.550 287 K N 0.488 120.940 120.400 0.088 0.000 2.102 287 K HA 0.443 4.763 4.320 -0.001 0.000 0.244 287 K C 0.312 176.923 176.600 0.018 0.000 1.021 287 K CA -0.112 56.210 56.287 0.058 0.000 0.913 287 K CB 0.965 33.501 32.500 0.059 0.000 1.062 287 K HN 0.066 nan 8.250 nan 0.000 0.485 288 K N 0.847 121.230 120.400 -0.029 0.000 2.477 288 K HA 0.486 4.806 4.320 -0.001 0.000 0.255 288 K C -1.459 175.096 176.600 -0.074 0.000 0.952 288 K CA -0.802 55.458 56.287 -0.045 0.000 0.826 288 K CB 1.978 34.438 32.500 -0.066 0.000 1.331 288 K HN 0.336 nan 8.250 nan 0.000 0.437 289 L N 3.234 124.430 121.223 -0.045 0.000 2.409 289 L HA 0.524 4.863 4.340 -0.001 0.000 0.272 289 L C -1.855 174.997 176.870 -0.029 0.000 0.980 289 L CA -0.687 54.125 54.840 -0.045 0.000 0.826 289 L CB 0.957 43.003 42.059 -0.022 0.000 1.268 289 L HN 0.525 nan 8.230 nan 0.000 0.407 290 L N 5.472 126.673 121.223 -0.036 0.000 2.342 290 L HA 0.555 4.895 4.340 -0.001 0.000 0.276 290 L C 0.633 177.503 176.870 0.000 0.000 0.997 290 L CA -0.738 54.098 54.840 -0.006 0.000 0.838 290 L CB 1.599 43.659 42.059 0.002 0.000 1.224 290 L HN 0.710 nan 8.230 nan 0.000 0.416 291 G N 1.140 109.944 108.800 0.007 0.000 2.441 291 G HA2 0.287 4.246 3.960 -0.001 0.000 0.243 291 G HA3 0.287 4.246 3.960 -0.001 0.000 0.243 291 G C -0.300 174.610 174.900 0.017 0.000 1.281 291 G CA 0.007 45.111 45.100 0.006 0.000 0.854 291 G HN 0.460 nan 8.290 nan 0.000 0.560 292 S N 0.777 116.489 115.700 0.020 0.000 2.733 292 S HA 0.370 4.840 4.470 -0.001 0.000 0.294 292 S C -0.847 173.778 174.600 0.041 0.000 1.149 292 S CA -0.878 57.343 58.200 0.035 0.000 1.034 292 S CB 0.954 64.178 63.200 0.041 0.000 1.015 292 S HN 0.668 nan 8.310 nan 0.000 0.486 293 N N 3.887 122.618 118.700 0.051 0.000 2.476 293 N HA 0.454 5.194 4.740 -0.001 0.000 0.257 293 N C -0.344 175.264 175.510 0.163 0.000 0.970 293 N CA -0.078 53.015 53.050 0.071 0.000 0.938 293 N CB 0.022 38.526 38.487 0.029 0.000 1.144 293 N HN 0.641 nan 8.380 nan 0.000 0.500 294 Y N 2.317 122.610 120.300 -0.013 0.000 2.903 294 Y HA -0.226 4.323 4.550 -0.001 0.000 0.466 294 Y C 0.576 176.504 175.900 0.048 0.000 1.201 294 Y CA 1.607 59.702 58.100 -0.008 0.000 2.493 294 Y CB -1.288 37.132 38.460 -0.066 0.000 1.237 294 Y HN 0.698 nan 8.280 nan 0.000 0.633 295 G N -0.915 107.726 108.800 -0.264 0.000 2.634 295 G HA2 0.592 4.552 3.960 -0.001 0.000 0.309 295 G HA3 0.592 4.552 3.960 -0.001 0.000 0.309 295 G C -0.985 173.937 174.900 0.037 0.000 1.299 295 G CA -0.192 44.837 45.100 -0.118 0.000 0.798 295 G HN 1.333 nan 8.290 nan 0.000 0.490 296 S N -1.151 114.610 115.700 0.101 0.000 2.707 296 S HA 0.476 4.945 4.470 -0.001 0.000 0.276 296 S C 1.376 176.061 174.600 0.141 0.000 1.179 296 S CA -0.585 57.726 58.200 0.185 0.000 0.992 296 S CB 1.326 64.580 63.200 0.089 0.000 1.030 296 S HN 0.517 nan 8.310 nan 0.000 0.554 297 L N 0.933 122.129 121.223 -0.045 0.000 2.131 297 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 297 L C 2.185 179.043 176.870 -0.021 0.000 1.092 297 L CA 0.991 55.723 54.840 -0.179 0.000 0.759 297 L CB -0.661 41.260 42.059 -0.230 0.000 0.903 297 L HN 0.657 nan 8.230 nan 0.000 0.435 298 N N -0.233 118.472 118.700 0.008 0.000 2.188 298 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 298 N C 1.396 176.919 175.510 0.021 0.000 1.018 298 N CA 1.179 54.238 53.050 0.015 0.000 0.858 298 N CB -0.314 38.183 38.487 0.017 0.000 0.989 298 N HN 0.304 nan 8.380 nan 0.000 0.426 299 D N 0.734 121.148 120.400 0.024 0.000 2.117 299 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 299 D C 2.039 178.346 176.300 0.012 0.000 0.987 299 D CA 0.485 54.492 54.000 0.012 0.000 0.829 299 D CB -0.276 40.516 40.800 -0.013 0.000 0.961 299 D HN 0.131 nan 8.370 nan 0.000 0.460 300 L N 1.377 122.620 121.223 0.034 0.000 2.027 300 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 300 L C 2.149 179.050 176.870 0.052 0.000 1.074 300 L CA 1.783 56.658 54.840 0.060 0.000 0.745 300 L CB -0.675 41.482 42.059 0.164 0.000 0.898 300 L HN -0.013 nan 8.230 nan 0.000 0.433 301 E N -0.733 119.494 120.200 0.044 0.000 2.070 301 E HA -0.284 4.066 4.350 -0.001 0.000 0.197 301 E C 1.672 178.291 176.600 0.032 0.000 1.004 301 E CA 1.762 58.182 56.400 0.034 0.000 0.805 301 E CB -0.058 29.655 29.700 0.022 0.000 0.744 301 E HN 0.556 nan 8.360 nan 0.000 0.451 302 D N -0.057 120.360 120.400 0.028 0.000 2.117 302 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 302 D C 2.110 178.432 176.300 0.036 0.000 0.987 302 D CA 1.725 55.743 54.000 0.030 0.000 0.829 302 D CB -0.239 40.578 40.800 0.028 0.000 0.961 302 D HN 0.329 nan 8.370 nan 0.000 0.460 303 V N -1.217 118.717 119.914 0.033 0.000 2.548 303 V HA -0.121 3.999 4.120 -0.001 0.000 0.249 303 V C 2.352 178.474 176.094 0.047 0.000 1.055 303 V CA 0.838 63.162 62.300 0.040 0.000 1.065 303 V CB -0.856 30.974 31.823 0.011 0.000 0.681 303 V HN -0.011 nan 8.190 nan 0.000 0.462 304 V N 0.728 120.666 119.914 0.040 0.000 2.287 304 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 304 V C 2.882 179.003 176.094 0.046 0.000 1.053 304 V CA 2.709 65.037 62.300 0.045 0.000 1.027 304 V CB -0.916 30.934 31.823 0.045 0.000 0.646 304 V HN 0.578 nan 8.190 nan 0.000 0.447 305 R N -0.019 120.505 120.500 0.040 0.000 2.070 305 R HA -0.102 4.237 4.340 -0.001 0.000 0.233 305 R C 2.180 178.505 176.300 0.041 0.000 1.137 305 R CA 1.706 57.828 56.100 0.036 0.000 0.945 305 R CB -0.621 29.697 30.300 0.031 0.000 0.845 305 R HN 0.453 nan 8.270 nan 0.000 0.430 306 L N -0.195 121.057 121.223 0.048 0.000 2.079 306 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 306 L C 2.290 179.198 176.870 0.063 0.000 1.081 306 L CA 1.668 56.541 54.840 0.055 0.000 0.752 306 L CB -0.386 41.713 42.059 0.066 0.000 0.896 306 L HN 0.256 nan 8.230 nan 0.000 0.433 307 S N -0.654 115.090 115.700 0.073 0.000 2.371 307 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 307 S C 1.773 176.408 174.600 0.058 0.000 1.029 307 S CA 1.034 59.282 58.200 0.081 0.000 0.978 307 S CB -0.137 63.121 63.200 0.097 0.000 0.833 307 S HN 0.456 nan 8.310 nan 0.000 0.466 308 E N 1.328 121.557 120.200 0.048 0.000 2.274 308 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 308 E C 1.674 178.292 176.600 0.031 0.000 0.996 308 E CA 1.102 57.524 56.400 0.037 0.000 0.840 308 E CB -0.065 29.655 29.700 0.033 0.000 0.772 308 E HN 0.571 nan 8.360 nan 0.000 0.491 309 S N -0.880 114.839 115.700 0.032 0.000 2.634 309 S HA 0.256 4.726 4.470 -0.001 0.000 0.221 309 S C 1.389 176.005 174.600 0.027 0.000 0.952 309 S CA 0.200 58.416 58.200 0.027 0.000 0.930 309 S CB 0.609 63.825 63.200 0.026 0.000 0.780 309 S HN 0.309 nan 8.310 nan 0.000 0.498 310 G N 1.784 110.603 108.800 0.031 0.000 2.143 310 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.249 310 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.249 310 G C 0.856 175.775 174.900 0.032 0.000 0.981 310 G CA 0.369 45.485 45.100 0.027 0.000 0.665 310 G HN 0.452 nan 8.290 nan 0.000 0.528 311 K N -0.419 120.005 120.400 0.040 0.000 2.314 311 K HA 0.347 4.667 4.320 -0.001 0.000 0.198 311 K C 1.196 177.829 176.600 0.055 0.000 1.045 311 K CA 0.502 56.814 56.287 0.042 0.000 0.988 311 K CB 0.585 33.110 32.500 0.042 0.000 0.783 311 K HN 0.566 nan 8.250 nan 0.000 0.484 312 I N 1.266 121.880 120.570 0.073 0.000 2.569 312 I HA 0.261 4.431 4.170 -0.001 0.000 0.296 312 I C -0.066 176.104 176.117 0.088 0.000 1.028 312 I CA -0.754 60.605 61.300 0.099 0.000 1.082 312 I CB 1.959 40.058 38.000 0.165 0.000 1.264 312 I HN -0.180 nan 8.210 nan 0.000 0.429 313 K N 6.738 127.186 120.400 0.080 0.000 2.221 313 K HA 0.732 5.051 4.320 -0.001 0.000 0.258 313 K C -2.936 173.685 176.600 0.034 0.000 0.944 313 K CA -1.724 54.575 56.287 0.020 0.000 0.823 313 K CB 1.018 33.483 32.500 -0.059 0.000 1.113 313 K HN 0.400 nan 8.250 nan 0.000 0.431 314 P HA 0.319 nan 4.420 nan 0.000 0.279 314 P C -1.265 175.990 177.300 -0.075 0.000 1.239 314 P CA -0.242 62.899 63.100 0.068 0.000 0.789 314 P CB 0.362 32.122 31.700 0.100 0.000 0.933 315 Y N 2.571 122.881 120.300 0.017 0.000 2.575 315 Y HA 0.466 5.015 4.550 -0.001 0.000 0.326 315 Y C 0.481 176.425 175.900 0.073 0.000 0.979 315 Y CA -0.338 57.805 58.100 0.071 0.000 1.286 315 Y CB 0.705 39.267 38.460 0.170 0.000 1.093 315 Y HN 0.169 nan 8.280 nan 0.000 0.501 316 I N 4.065 124.716 120.570 0.134 0.000 2.646 316 I HA 0.485 4.654 4.170 -0.001 0.000 0.299 316 I C -1.009 175.147 176.117 0.064 0.000 1.036 316 I CA -1.201 60.165 61.300 0.109 0.000 1.074 316 I CB 2.345 40.400 38.000 0.093 0.000 1.258 316 I HN 0.247 nan 8.210 nan 0.000 0.430 317 I N 5.042 125.642 120.570 0.050 0.000 2.410 317 I HA 0.281 4.450 4.170 -0.001 0.000 0.286 317 I C -0.289 175.835 176.117 0.011 0.000 1.009 317 I CA -0.489 60.823 61.300 0.020 0.000 1.111 317 I CB 1.281 39.284 38.000 0.005 0.000 1.262 317 I HN 0.282 nan 8.210 nan 0.000 0.443 318 K N 5.143 125.545 120.400 0.004 0.000 2.276 318 K HA 0.641 4.961 4.320 -0.001 0.000 0.283 318 K C -0.911 175.678 176.600 -0.018 0.000 1.044 318 K CA -0.531 55.755 56.287 -0.002 0.000 0.944 318 K CB 1.534 34.034 32.500 -0.001 0.000 1.012 318 K HN 0.329 nan 8.250 nan 0.000 0.472 319 V N 4.858 124.755 119.914 -0.028 0.000 2.524 319 V HA 0.158 4.277 4.120 -0.001 0.000 0.297 319 V C -1.740 174.321 176.094 -0.055 0.000 1.035 319 V CA -1.398 60.871 62.300 -0.051 0.000 0.867 319 V CB 1.669 33.446 31.823 -0.077 0.000 1.004 319 V HN 0.719 nan 8.190 nan 0.000 0.426 320 P HA 0.107 nan 4.420 nan 0.000 0.242 320 P C 0.346 177.617 177.300 -0.049 0.000 1.197 320 P CA 0.432 63.508 63.100 -0.041 0.000 0.765 320 P CB 0.874 32.553 31.700 -0.035 0.000 0.936 339 R N 0.387 120.978 120.500 0.153 0.000 2.561 339 R HA 0.591 4.930 4.340 -0.001 0.000 0.297 339 R C -0.408 175.951 176.300 0.097 0.000 0.969 339 R CA -0.544 55.640 56.100 0.141 0.000 0.879 339 R CB 1.336 31.767 30.300 0.219 0.000 1.178 339 R HN 0.599 nan 8.270 nan 0.000 0.445 340 Q N 1.674 121.511 119.800 0.061 0.000 2.293 340 Q HA 0.495 4.835 4.340 -0.001 0.000 0.251 340 Q C -0.744 175.283 176.000 0.046 0.000 0.930 340 Q CA -0.609 55.214 55.803 0.033 0.000 0.893 340 Q CB 1.871 30.606 28.738 -0.005 0.000 1.215 340 Q HN 0.275 nan 8.270 nan 0.000 0.425 341 V N 3.411 123.347 119.914 0.036 0.000 2.525 341 V HA 0.281 4.401 4.120 -0.001 0.000 0.299 341 V C -0.519 175.591 176.094 0.027 0.000 1.034 341 V CA -0.836 61.494 62.300 0.050 0.000 0.863 341 V CB 1.685 33.542 31.823 0.058 0.000 0.999 341 V HN 0.696 nan 8.190 nan 0.000 0.423 342 I N 3.920 124.519 120.570 0.047 0.000 2.471 342 I HA 0.275 4.444 4.170 -0.001 0.000 0.286 342 I C 0.486 176.625 176.117 0.037 0.000 1.079 342 I CA 0.601 61.910 61.300 0.016 0.000 1.398 342 I CB 1.058 39.067 38.000 0.015 0.000 1.403 342 I HN 0.633 nan 8.210 nan 0.000 0.530 343 T N 7.582 122.140 114.554 0.006 0.000 3.241 343 T HA 0.475 4.825 4.350 -0.001 0.000 0.387 343 T C -2.389 172.305 174.700 -0.010 0.000 1.451 343 T CA -0.889 61.213 62.100 0.003 0.000 1.363 343 T CB 1.286 70.153 68.868 -0.001 0.000 1.074 343 T HN 0.352 nan 8.240 nan 0.000 0.598 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 344 P CB 0.000 31.671 31.700 -0.048 0.000 0.726