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 3ma6_1_A DATA FIRST_RESID 29 DATA SEQUENCE IFSDRYKGQR VLGKGSFGEV ILCKDKITGQ ECAVKVISKR QVKQKTDKES DATA SEQUENCE LLREVQLLKQ LDHPNIMKLY EFFEDKGYFY LVGEVYTGGE LFDEIISRKR DATA SEQUENCE FSEVDAARII RQVLSGITYM HKNKIVHRDL KPENLLLESK SKDANIRIID DATA SEQUENCE FGLSTHFEXS KKMKDKIGTA YYIAPEVLHG TYDEKCDVWS TGVILYILLS DATA SEQUENCE GCPPFNGANE YDILKKVEKG KYTFELPQWK KVSESAKDLI RKMLTYVPSM DATA SEQUENCE RISARDALDH EWIQTYTK 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 175.943 176.117 -0.289 0.000 1.063 29 I CA 0.000 61.348 61.300 0.079 0.000 1.566 29 I CB 0.000 38.012 38.000 0.020 0.000 1.214 30 F N 1.800 121.301 119.950 -0.748 0.000 2.186 30 F HA -0.076 4.472 4.527 0.035 0.000 0.299 30 F C 2.481 177.897 175.800 -0.640 0.000 1.090 30 F CA 2.383 59.661 58.000 -1.203 0.000 1.307 30 F CB -0.002 38.256 39.000 -1.236 0.000 1.019 30 F HN 0.652 nan 8.300 nan 0.000 0.489 31 S N -0.056 115.371 115.700 -0.454 0.000 2.382 31 S HA -0.206 4.285 4.470 0.035 0.000 0.228 31 S C 1.646 176.033 174.600 -0.356 0.000 1.027 31 S CA 1.859 59.837 58.200 -0.369 0.000 0.991 31 S CB -0.585 62.509 63.200 -0.175 0.000 0.823 31 S HN 0.471 nan 8.310 nan 0.000 0.469 32 D N 0.213 120.434 120.400 -0.299 0.000 2.312 32 D HA 0.067 4.728 4.640 0.035 0.000 0.211 32 D C 2.077 178.200 176.300 -0.296 0.000 0.964 32 D CA 0.574 54.438 54.000 -0.227 0.000 0.877 32 D CB 0.088 40.813 40.800 -0.126 0.000 0.924 32 D HN 0.290 nan 8.370 nan 0.000 0.515 33 R N -1.204 119.016 120.500 -0.467 0.000 2.276 33 R HA 0.172 4.532 4.340 0.035 0.000 0.195 33 R C -0.164 175.562 176.300 -0.956 0.000 0.908 33 R CA 0.307 56.034 56.100 -0.622 0.000 1.083 33 R CB 0.602 30.615 30.300 -0.479 0.000 1.182 33 R HN 0.201 nan 8.270 nan 0.000 0.608 34 Y N 0.105 119.995 120.300 -0.683 0.000 2.512 34 Y HA 0.524 5.095 4.550 0.036 0.000 0.348 34 Y C 0.249 175.742 175.900 -0.678 0.000 0.990 34 Y CA -0.928 56.784 58.100 -0.646 0.000 1.033 34 Y CB 1.419 39.483 38.460 -0.661 0.000 1.259 34 Y HN -0.222 nan 8.280 nan 0.000 0.461 35 K N 0.994 121.278 120.400 -0.194 0.000 2.307 35 K HA 0.714 5.055 4.320 0.035 0.000 0.263 35 K C 0.048 176.637 176.600 -0.019 0.000 0.973 35 K CA -0.523 55.685 56.287 -0.131 0.000 0.846 35 K CB 0.847 33.291 32.500 -0.093 0.000 1.100 35 K HN 1.020 nan 8.250 nan 0.000 0.438 36 G N 1.668 110.487 108.800 0.031 0.000 2.403 36 G HA2 0.427 4.408 3.960 0.035 0.000 0.259 36 G HA3 0.427 4.408 3.960 0.035 0.000 0.259 36 G C 0.026 174.954 174.900 0.045 0.000 1.244 36 G CA 0.026 45.181 45.100 0.091 0.000 0.849 36 G HN 0.767 nan 8.290 nan 0.000 0.532 37 Q N 0.092 119.918 119.800 0.045 0.000 3.079 37 Q HA 0.334 4.695 4.340 0.035 0.000 0.210 37 Q C 1.050 177.064 176.000 0.022 0.000 1.169 37 Q CA -0.513 55.306 55.803 0.027 0.000 0.315 37 Q CB 0.354 29.107 28.738 0.024 0.000 5.815 37 Q HN 0.728 nan 8.270 nan 0.000 0.311 38 R N 0.037 120.549 120.500 0.019 0.000 2.528 38 R HA 0.534 4.895 4.340 0.035 0.000 0.271 38 R C -0.823 175.484 176.300 0.011 0.000 1.056 38 R CA -0.617 55.490 56.100 0.013 0.000 1.117 38 R CB 0.474 30.780 30.300 0.012 0.000 1.085 38 R HN 0.095 nan 8.270 nan 0.000 0.530 39 V N 3.792 123.709 119.914 0.005 0.000 2.389 39 V HA 0.042 4.183 4.120 0.035 0.000 0.264 39 V C 1.425 177.520 176.094 0.003 0.000 1.049 39 V CA -0.220 62.080 62.300 -0.000 0.000 0.932 39 V CB 0.701 32.521 31.823 -0.006 0.000 1.011 39 V HN 0.727 nan 8.190 nan 0.000 0.475 40 L N 4.368 125.594 121.223 0.004 0.000 2.141 40 L HA 0.280 4.641 4.340 0.035 0.000 0.209 40 L C 1.236 178.110 176.870 0.007 0.000 1.094 40 L CA 1.395 56.240 54.840 0.009 0.000 0.763 40 L CB -0.299 41.768 42.059 0.012 0.000 0.908 40 L HN 0.882 nan 8.230 nan 0.000 0.437 41 G N -1.512 107.289 108.800 0.000 0.000 2.356 41 G HA2 0.091 4.072 3.960 0.035 0.000 0.288 41 G HA3 0.091 4.072 3.960 0.035 0.000 0.288 41 G C -1.810 173.084 174.900 -0.011 0.000 1.302 41 G CA -0.658 44.440 45.100 -0.003 0.000 0.887 41 G HN -0.222 nan 8.290 nan 0.000 0.521 42 K N -0.747 119.644 120.400 -0.015 0.000 2.159 42 K HA 0.781 5.122 4.320 0.035 0.000 0.266 42 K C 0.827 177.407 176.600 -0.032 0.000 0.975 42 K CA 0.505 56.777 56.287 -0.025 0.000 0.865 42 K CB 0.856 33.340 32.500 -0.027 0.000 1.087 42 K HN 1.673 nan 8.250 nan 0.000 0.446 43 G N 0.686 109.462 108.800 -0.041 0.000 2.890 43 G HA2 0.241 4.222 3.960 0.035 0.000 0.189 43 G HA3 0.241 4.222 3.960 0.035 0.000 0.189 43 G C 0.919 175.755 174.900 -0.107 0.000 1.342 43 G CA 0.020 45.089 45.100 -0.053 0.000 1.026 43 G HN 0.657 nan 8.290 nan 0.000 0.579 44 S N -0.603 115.000 115.700 -0.162 0.000 2.329 44 S HA 0.027 4.518 4.470 0.035 0.000 0.215 44 S C 1.440 175.742 174.600 -0.497 0.000 1.031 44 S CA 1.166 59.135 58.200 -0.385 0.000 0.985 44 S CB -0.312 62.580 63.200 -0.514 0.000 0.917 44 S HN 0.344 nan 8.310 nan 0.000 0.441 45 F N 1.465 121.363 119.950 -0.086 0.000 2.639 45 F HA 0.540 5.089 4.527 0.036 0.000 0.300 45 F C 1.019 176.736 175.800 -0.138 0.000 1.109 45 F CA -0.036 57.892 58.000 -0.121 0.000 1.335 45 F CB 0.437 39.301 39.000 -0.227 0.000 1.014 45 F HN 0.312 nan 8.300 nan 0.000 0.537 46 G N -0.296 108.503 108.800 -0.001 0.000 2.321 46 G HA2 0.175 4.156 3.960 0.035 0.000 0.298 46 G HA3 0.175 4.156 3.960 0.035 0.000 0.298 46 G C -1.789 173.087 174.900 -0.040 0.000 1.385 46 G CA -1.108 43.977 45.100 -0.024 0.000 0.856 46 G HN -0.040 nan 8.290 nan 0.000 0.584 47 E N -0.832 119.339 120.200 -0.048 0.000 2.354 47 E HA 0.503 4.874 4.350 0.035 0.000 0.269 47 E C -0.097 176.474 176.600 -0.049 0.000 1.036 47 E CA -0.433 55.939 56.400 -0.046 0.000 0.876 47 E CB 1.330 31.000 29.700 -0.051 0.000 1.009 47 E HN 0.367 nan 8.360 nan 0.000 0.416 48 V N 4.023 123.918 119.914 -0.031 0.000 2.427 48 V HA 0.624 4.765 4.120 0.035 0.000 0.286 48 V C 0.532 176.617 176.094 -0.016 0.000 1.034 48 V CA -0.282 62.006 62.300 -0.021 0.000 0.893 48 V CB 0.900 32.720 31.823 -0.004 0.000 0.982 48 V HN 0.657 nan 8.190 nan 0.000 0.452 49 I N 4.240 124.802 120.570 -0.013 0.000 2.647 49 I HA 0.801 4.992 4.170 0.035 0.000 0.295 49 I C -0.754 175.377 176.117 0.023 0.000 1.078 49 I CA -1.136 60.165 61.300 0.003 0.000 1.048 49 I CB 1.728 39.727 38.000 -0.001 0.000 1.239 49 I HN 0.722 nan 8.210 nan 0.000 0.421 50 L N 6.401 127.640 121.223 0.027 0.000 2.360 50 L HA 0.718 5.079 4.340 0.035 0.000 0.276 50 L C 0.376 177.281 176.870 0.058 0.000 1.121 50 L CA -0.247 54.613 54.840 0.034 0.000 0.845 50 L CB 0.563 42.637 42.059 0.025 0.000 1.143 50 L HN 1.099 nan 8.230 nan 0.000 0.452 51 C N 2.380 121.724 119.300 0.072 0.000 2.712 51 C HA 1.009 5.490 4.460 0.035 0.000 0.308 51 C C -0.103 174.956 174.990 0.115 0.000 1.201 51 C CA -0.729 58.353 59.018 0.107 0.000 1.554 51 C CB 0.573 28.424 27.740 0.185 0.000 2.117 51 C HN 1.016 nan 8.230 nan 0.000 0.480 52 K N 0.983 121.452 120.400 0.116 0.000 2.221 52 K HA 0.597 4.938 4.320 0.035 0.000 0.258 52 K C -0.438 176.244 176.600 0.137 0.000 0.944 52 K CA -0.228 56.125 56.287 0.110 0.000 0.823 52 K CB 0.899 33.421 32.500 0.037 0.000 1.113 52 K HN 0.963 nan 8.250 nan 0.000 0.431 53 D N 1.738 122.219 120.400 0.135 0.000 2.417 53 D HA 0.017 4.678 4.640 0.035 0.000 0.250 53 D C 0.320 176.525 176.300 -0.159 0.000 1.166 53 D CA 0.257 54.204 54.000 -0.088 0.000 0.881 53 D CB 0.948 41.709 40.800 -0.064 0.000 1.164 53 D HN 0.542 nan 8.370 nan 0.000 0.467 54 K N 3.056 123.295 120.400 -0.268 0.000 2.442 54 K HA -0.118 4.223 4.320 0.035 0.000 0.198 54 K C 1.575 178.083 176.600 -0.153 0.000 1.044 54 K CA 0.707 56.874 56.287 -0.200 0.000 0.948 54 K CB 0.235 32.592 32.500 -0.238 0.000 0.762 54 K HN 0.566 nan 8.250 nan 0.000 0.472 55 I N -2.663 117.813 120.570 -0.157 0.000 3.673 55 I HA -0.056 4.135 4.170 0.035 0.000 0.281 55 I C 1.902 177.967 176.117 -0.085 0.000 1.182 55 I CA 0.529 61.761 61.300 -0.113 0.000 1.391 55 I CB 0.208 38.141 38.000 -0.111 0.000 1.383 55 I HN -0.098 nan 8.210 nan 0.000 0.456 56 T N -2.176 112.326 114.554 -0.087 0.000 3.057 56 T HA 0.366 4.737 4.350 0.035 0.000 0.254 56 T C 1.785 176.459 174.700 -0.042 0.000 1.094 56 T CA 0.523 62.586 62.100 -0.060 0.000 1.088 56 T CB -0.156 68.674 68.868 -0.063 0.000 0.934 56 T HN 0.974 nan 8.240 nan 0.000 0.497 57 G N 1.153 109.928 108.800 -0.042 0.000 2.184 57 G HA2 -0.316 3.665 3.960 0.035 0.000 0.264 57 G HA3 -0.316 3.665 3.960 0.035 0.000 0.264 57 G C -0.064 174.838 174.900 0.003 0.000 0.975 57 G CA 0.306 45.394 45.100 -0.021 0.000 0.642 57 G HN 0.895 nan 8.290 nan 0.000 0.536 58 Q N 0.946 120.751 119.800 0.008 0.000 2.289 58 Q HA 0.364 4.725 4.340 0.035 0.000 0.273 58 Q C 0.281 176.321 176.000 0.067 0.000 1.029 58 Q CA 0.083 55.901 55.803 0.026 0.000 0.896 58 Q CB 0.224 28.961 28.738 -0.001 0.000 1.182 58 Q HN 0.573 nan 8.270 nan 0.000 0.385 59 E N 2.807 123.040 120.200 0.054 0.000 2.344 59 E HA 0.130 4.500 4.350 0.035 0.000 0.270 59 E C -0.881 175.762 176.600 0.073 0.000 1.021 59 E CA -0.275 56.160 56.400 0.058 0.000 0.887 59 E CB 0.728 30.448 29.700 0.034 0.000 0.997 59 E HN 0.586 nan 8.360 nan 0.000 0.429 60 C N 1.994 121.339 119.300 0.075 0.000 3.108 60 C HA 0.822 5.303 4.460 0.035 0.000 0.321 60 C C -0.305 174.689 174.990 0.007 0.000 1.357 60 C CA -0.652 58.405 59.018 0.065 0.000 1.562 60 C CB 1.527 29.309 27.740 0.071 0.000 2.003 60 C HN 0.795 nan 8.230 nan 0.000 0.460 61 A N 0.485 123.292 122.820 -0.022 0.000 2.318 61 A HA 0.727 5.068 4.320 0.035 0.000 0.317 61 A C -1.085 176.490 177.584 -0.015 0.000 1.159 61 A CA -0.348 51.675 52.037 -0.023 0.000 0.799 61 A CB 1.104 20.078 19.000 -0.044 0.000 1.194 61 A HN 0.987 nan 8.150 nan 0.000 0.479 62 V N 1.945 121.858 119.914 -0.002 0.000 2.448 62 V HA 0.782 4.923 4.120 0.035 0.000 0.295 62 V C 0.087 176.165 176.094 -0.027 0.000 1.025 62 V CA -0.015 62.281 62.300 -0.007 0.000 0.859 62 V CB 1.459 33.265 31.823 -0.028 0.000 0.988 62 V HN 1.212 nan 8.190 nan 0.000 0.431 63 K N 5.393 125.784 120.400 -0.015 0.000 2.292 63 K HA 0.794 5.135 4.320 0.035 0.000 0.270 63 K C -0.387 176.162 176.600 -0.085 0.000 1.062 63 K CA 0.203 56.467 56.287 -0.038 0.000 0.916 63 K CB 1.017 33.508 32.500 -0.016 0.000 1.166 63 K HN 1.757 nan 8.250 nan 0.000 0.458 64 V N 1.763 121.600 119.914 -0.128 0.000 2.313 64 V HA 0.606 4.747 4.120 0.035 0.000 0.252 64 V C 0.682 176.677 176.094 -0.165 0.000 1.112 64 V CA -0.142 62.025 62.300 -0.223 0.000 0.984 64 V CB 0.013 31.668 31.823 -0.280 0.000 1.157 64 V HN 1.086 nan 8.190 nan 0.000 0.493 65 I N 3.912 124.377 120.570 -0.175 0.000 2.278 65 I HA 0.600 4.791 4.170 0.035 0.000 0.296 65 I C 0.872 176.990 176.117 0.002 0.000 1.121 65 I CA 0.121 61.348 61.300 -0.121 0.000 1.267 65 I CB 0.239 38.042 38.000 -0.328 0.000 1.447 65 I HN 0.792 nan 8.210 nan 0.000 0.509 66 S N 4.616 120.379 115.700 0.104 0.000 2.515 66 S HA 0.373 4.864 4.470 0.035 0.000 0.285 66 S C 1.790 176.428 174.600 0.062 0.000 1.265 66 S CA 0.418 58.726 58.200 0.180 0.000 1.079 66 S CB 0.336 63.659 63.200 0.205 0.000 0.877 66 S HN 1.288 nan 8.310 nan 0.000 0.493 67 K N 4.256 124.647 120.400 -0.016 0.000 2.209 67 K HA -0.067 4.274 4.320 0.035 0.000 0.204 67 K C 2.418 179.015 176.600 -0.005 0.000 1.048 67 K CA 1.781 58.066 56.287 -0.002 0.000 0.940 67 K CB -1.441 31.031 32.500 -0.047 0.000 0.729 67 K HN 0.879 nan 8.250 nan 0.000 0.451 68 R N -0.295 120.183 120.500 -0.036 0.000 2.073 68 R HA 0.048 4.409 4.340 0.035 0.000 0.229 68 R C 2.654 178.965 176.300 0.019 0.000 1.120 68 R CA 2.121 58.210 56.100 -0.018 0.000 0.967 68 R CB -1.457 28.820 30.300 -0.038 0.000 0.862 68 R HN 0.801 nan 8.270 nan 0.000 0.436 69 Q N -0.560 119.265 119.800 0.041 0.000 2.391 69 Q HA 0.548 4.908 4.340 0.035 0.000 0.211 69 Q C 0.757 176.809 176.000 0.087 0.000 0.908 69 Q CA 0.861 56.699 55.803 0.058 0.000 0.920 69 Q CB 0.328 29.101 28.738 0.059 0.000 1.056 69 Q HN 0.433 nan 8.270 nan 0.000 0.523 70 V N 1.537 121.516 119.914 0.108 0.000 2.417 70 V HA 0.697 4.838 4.120 0.035 0.000 0.291 70 V C 0.127 176.310 176.094 0.148 0.000 1.024 70 V CA -0.652 61.747 62.300 0.165 0.000 0.861 70 V CB 0.907 32.857 31.823 0.212 0.000 0.985 70 V HN 0.535 nan 8.190 nan 0.000 0.436 71 K N 2.093 122.571 120.400 0.131 0.000 2.098 71 K HA 0.788 5.129 4.320 0.035 0.000 0.261 71 K C 0.103 176.732 176.600 0.049 0.000 0.987 71 K CA -0.094 56.239 56.287 0.077 0.000 0.916 71 K CB 0.776 33.306 32.500 0.051 0.000 1.039 71 K HN 1.048 nan 8.250 nan 0.000 0.455 72 Q N 0.634 120.427 119.800 -0.012 0.000 2.349 72 Q HA 0.494 4.855 4.340 0.035 0.000 0.254 72 Q C 1.212 177.145 176.000 -0.113 0.000 0.980 72 Q CA 0.105 55.837 55.803 -0.119 0.000 0.924 72 Q CB 0.107 28.779 28.738 -0.109 0.000 1.209 72 Q HN 1.169 nan 8.270 nan 0.000 0.445 73 K N 0.701 121.009 120.400 -0.153 0.000 2.365 73 K HA 0.113 4.454 4.320 0.035 0.000 0.199 73 K C 1.243 177.773 176.600 -0.116 0.000 1.045 73 K CA 1.623 57.840 56.287 -0.117 0.000 0.962 73 K CB -0.193 32.230 32.500 -0.128 0.000 0.759 73 K HN 1.083 nan 8.250 nan 0.000 0.469 74 T N -3.957 110.524 114.554 -0.120 0.000 2.926 74 T HA 0.539 4.910 4.350 0.035 0.000 0.289 74 T C -0.120 174.543 174.700 -0.061 0.000 1.054 74 T CA -0.018 62.040 62.100 -0.070 0.000 1.015 74 T CB 1.094 69.970 68.868 0.013 0.000 1.167 74 T HN 0.418 nan 8.240 nan 0.000 0.526 75 D N -0.359 120.016 120.400 -0.042 0.000 2.389 75 D HA 0.473 5.134 4.640 0.035 0.000 0.247 75 D C 1.527 177.800 176.300 -0.045 0.000 1.128 75 D CA 0.018 53.995 54.000 -0.038 0.000 0.884 75 D CB -0.044 40.739 40.800 -0.028 0.000 1.194 75 D HN 0.969 nan 8.370 nan 0.000 0.441 76 K N 0.266 120.644 120.400 -0.037 0.000 2.144 76 K HA -0.264 4.077 4.320 0.035 0.000 0.209 76 K C 1.840 178.420 176.600 -0.035 0.000 1.047 76 K CA 2.496 58.766 56.287 -0.028 0.000 0.927 76 K CB -0.894 31.608 32.500 0.004 0.000 0.716 76 K HN 0.807 nan 8.250 nan 0.000 0.454 77 E N 0.218 120.401 120.200 -0.029 0.000 2.112 77 E HA -0.097 4.274 4.350 0.035 0.000 0.190 77 E C 2.534 179.103 176.600 -0.051 0.000 0.979 77 E CA 1.241 57.624 56.400 -0.028 0.000 0.814 77 E CB 0.021 29.712 29.700 -0.015 0.000 0.762 77 E HN 0.804 nan 8.360 nan 0.000 0.460 78 S N 1.155 116.827 115.700 -0.047 0.000 2.423 78 S HA -0.131 4.360 4.470 0.035 0.000 0.231 78 S C 2.059 176.601 174.600 -0.096 0.000 1.014 78 S CA 0.594 58.776 58.200 -0.030 0.000 0.965 78 S CB -0.211 62.995 63.200 0.011 0.000 0.785 78 S HN 0.163 nan 8.310 nan 0.000 0.495 79 L N 1.120 122.203 121.223 -0.234 0.000 2.027 79 L HA 0.246 4.607 4.340 0.035 0.000 0.206 79 L C 2.254 178.816 176.870 -0.513 0.000 1.074 79 L CA 1.485 55.952 54.840 -0.622 0.000 0.745 79 L CB -0.739 40.998 42.059 -0.536 0.000 0.898 79 L HN 0.362 nan 8.230 nan 0.000 0.433 80 L N -0.459 120.595 121.223 -0.282 0.000 2.141 80 L HA -0.189 4.172 4.340 0.035 0.000 0.209 80 L C 3.058 179.847 176.870 -0.135 0.000 1.094 80 L CA 1.646 56.377 54.840 -0.181 0.000 0.763 80 L CB -0.460 41.573 42.059 -0.043 0.000 0.908 80 L HN 0.378 nan 8.230 nan 0.000 0.437 81 R N -0.272 120.161 120.500 -0.112 0.000 2.075 81 R HA -0.191 4.170 4.340 0.035 0.000 0.232 81 R C 1.973 178.232 176.300 -0.068 0.000 1.126 81 R CA 1.802 57.863 56.100 -0.065 0.000 0.963 81 R CB -1.155 29.121 30.300 -0.040 0.000 0.858 81 R HN 0.503 nan 8.270 nan 0.000 0.435 82 E N -0.280 119.855 120.200 -0.108 0.000 2.072 82 E HA -0.042 4.329 4.350 0.035 0.000 0.190 82 E C 2.101 178.642 176.600 -0.099 0.000 0.982 82 E CA 1.056 57.414 56.400 -0.070 0.000 0.803 82 E CB -0.006 29.690 29.700 -0.007 0.000 0.755 82 E HN 0.262 nan 8.360 nan 0.000 0.453 83 V N 0.925 120.717 119.914 -0.203 0.000 2.332 83 V HA -0.300 3.841 4.120 0.035 0.000 0.248 83 V C 2.408 178.463 176.094 -0.065 0.000 1.055 83 V CA 2.074 64.266 62.300 -0.180 0.000 1.038 83 V CB -0.479 31.133 31.823 -0.352 0.000 0.651 83 V HN 0.305 nan 8.190 nan 0.000 0.450 84 Q N -0.396 119.373 119.800 -0.051 0.000 2.084 84 Q HA -0.179 4.182 4.340 0.035 0.000 0.202 84 Q C 2.093 178.098 176.000 0.008 0.000 0.978 84 Q CA 1.815 57.612 55.803 -0.008 0.000 0.844 84 Q CB -0.523 28.210 28.738 -0.009 0.000 0.898 84 Q HN 0.544 nan 8.270 nan 0.000 0.426 85 L N -0.341 120.881 121.223 -0.001 0.000 2.056 85 L HA -0.115 4.246 4.340 0.035 0.000 0.207 85 L C 2.016 178.905 176.870 0.031 0.000 1.078 85 L CA 1.453 56.300 54.840 0.012 0.000 0.749 85 L CB -0.556 41.504 42.059 0.002 0.000 0.901 85 L HN 0.386 nan 8.230 nan 0.000 0.433 86 L N 0.124 121.364 121.223 0.029 0.000 2.079 86 L HA -0.272 4.089 4.340 0.035 0.000 0.210 86 L C 2.659 179.571 176.870 0.071 0.000 1.081 86 L CA 1.465 56.336 54.840 0.053 0.000 0.752 86 L CB -0.410 41.674 42.059 0.041 0.000 0.896 86 L HN 0.232 nan 8.230 nan 0.000 0.433 87 K N -0.485 119.954 120.400 0.065 0.000 2.097 87 K HA -0.221 4.120 4.320 0.035 0.000 0.206 87 K C 2.175 178.837 176.600 0.103 0.000 1.049 87 K CA 1.368 57.708 56.287 0.090 0.000 0.933 87 K CB -0.068 32.484 32.500 0.086 0.000 0.717 87 K HN 0.261 nan 8.250 nan 0.000 0.442 88 Q N 0.388 120.241 119.800 0.090 0.000 2.230 88 Q HA 0.045 4.406 4.340 0.035 0.000 0.202 88 Q C -0.054 176.025 176.000 0.132 0.000 0.963 88 Q CA 0.455 56.316 55.803 0.097 0.000 0.866 88 Q CB 0.158 28.940 28.738 0.074 0.000 0.931 88 Q HN 0.208 nan 8.270 nan 0.000 0.452 89 L N 1.636 122.952 121.223 0.154 0.000 2.410 89 L HA 0.115 4.476 4.340 0.035 0.000 0.273 89 L C -0.140 176.850 176.870 0.200 0.000 1.144 89 L CA 0.139 55.138 54.840 0.265 0.000 0.863 89 L CB 0.337 42.572 42.059 0.293 0.000 1.140 89 L HN 0.091 nan 8.230 nan 0.000 0.463 90 D N 3.540 124.031 120.400 0.151 0.000 2.788 90 D HA 0.283 4.944 4.640 0.035 0.000 0.247 90 D C -1.478 174.689 176.300 -0.221 0.000 1.236 90 D CA -0.339 53.663 54.000 0.003 0.000 0.898 90 D CB 1.530 42.356 40.800 0.044 0.000 1.401 90 D HN 0.554 nan 8.370 nan 0.000 0.549 91 H N 3.424 122.279 119.070 -0.358 0.000 3.029 91 H HA 0.252 4.828 4.556 0.034 0.000 0.358 91 H C -2.276 172.926 175.328 -0.210 0.000 1.129 91 H CA -1.349 54.428 56.048 -0.452 0.000 1.230 91 H CB 2.642 31.922 29.762 -0.805 0.000 1.827 91 H HN 0.146 nan 8.280 nan 0.000 0.530 92 P HA -0.003 nan 4.420 nan 0.000 0.231 92 P C 0.391 177.573 177.300 -0.196 0.000 1.158 92 P CA 0.826 63.733 63.100 -0.321 0.000 0.763 92 P CB 0.355 31.857 31.700 -0.330 0.000 0.805 93 N N -1.079 117.569 118.700 -0.086 0.000 2.177 93 N HA 0.187 4.948 4.740 0.035 0.000 0.218 93 N C 0.072 175.635 175.510 0.088 0.000 1.182 93 N CA 0.087 53.169 53.050 0.053 0.000 0.882 93 N CB 1.134 39.706 38.487 0.141 0.000 1.052 93 N HN 0.213 nan 8.380 nan 0.000 0.519 94 I N 0.746 121.370 120.570 0.090 0.000 2.569 94 I HA 0.296 4.487 4.170 0.035 0.000 0.296 94 I C 0.259 176.427 176.117 0.085 0.000 1.028 94 I CA -0.742 60.606 61.300 0.081 0.000 1.082 94 I CB 2.533 40.562 38.000 0.047 0.000 1.264 94 I HN -0.144 nan 8.210 nan 0.000 0.429 95 M N 5.666 125.349 119.600 0.138 0.000 2.268 95 M HA 0.133 4.634 4.480 0.035 0.000 0.349 95 M C -0.235 176.140 176.300 0.125 0.000 1.485 95 M CA 0.077 55.522 55.300 0.243 0.000 1.094 95 M CB 0.300 33.085 32.600 0.309 0.000 1.843 95 M HN 0.406 nan 8.290 nan 0.000 0.460 96 K N 5.667 126.104 120.400 0.061 0.000 2.339 96 K HA 0.194 4.535 4.320 0.035 0.000 0.286 96 K C -1.055 175.374 176.600 -0.286 0.000 1.050 96 K CA -0.209 56.030 56.287 -0.081 0.000 0.956 96 K CB 0.534 32.991 32.500 -0.072 0.000 0.990 96 K HN 0.742 nan 8.250 nan 0.000 0.475 97 L N 6.693 127.836 121.223 -0.135 0.000 2.265 97 L HA 0.137 4.498 4.340 0.035 0.000 0.288 97 L C 0.302 177.158 176.870 -0.024 0.000 1.058 97 L CA 0.107 54.889 54.840 -0.097 0.000 0.809 97 L CB 0.452 42.526 42.059 0.026 0.000 1.179 97 L HN 0.727 nan 8.230 nan 0.000 0.429 98 Y N 3.241 123.602 120.300 0.101 0.000 2.266 98 Y HA 0.154 4.725 4.550 0.036 0.000 0.294 98 Y C 1.319 177.292 175.900 0.121 0.000 1.127 98 Y CA 0.683 58.853 58.100 0.118 0.000 1.140 98 Y CB 0.419 38.967 38.460 0.146 0.000 1.071 98 Y HN 0.672 nan 8.280 nan 0.000 0.525 99 E N 0.270 120.639 120.200 0.282 0.000 2.430 99 E HA 0.516 4.887 4.350 0.035 0.000 0.279 99 E C -2.102 174.532 176.600 0.057 0.000 1.003 99 E CA -0.798 55.671 56.400 0.114 0.000 0.801 99 E CB 1.797 31.546 29.700 0.082 0.000 1.313 99 E HN 0.069 nan 8.360 nan 0.000 0.459 100 F N 0.891 120.643 119.950 -0.329 0.000 2.551 100 F HA 0.868 5.416 4.527 0.035 0.000 0.316 100 F C -1.665 173.854 175.800 -0.469 0.000 1.089 100 F CA -1.570 56.295 58.000 -0.225 0.000 0.915 100 F CB 1.326 40.288 39.000 -0.064 0.000 1.186 100 F HN 0.496 nan 8.300 nan 0.000 0.456 101 F N 2.476 122.106 119.950 -0.532 0.000 2.576 101 F HA 0.758 5.305 4.527 0.035 0.000 0.313 101 F C -0.112 175.365 175.800 -0.538 0.000 1.078 101 F CA -0.533 57.298 58.000 -0.281 0.000 0.921 101 F CB 1.700 40.780 39.000 0.133 0.000 1.232 101 F HN 0.577 nan 8.300 nan 0.000 0.459 102 E N 0.869 121.061 120.200 -0.014 0.000 2.304 102 E HA 0.595 4.965 4.350 0.035 0.000 0.277 102 E C -1.802 174.877 176.600 0.132 0.000 0.898 102 E CA -0.921 55.472 56.400 -0.011 0.000 0.764 102 E CB 1.972 31.668 29.700 -0.006 0.000 1.216 102 E HN 0.648 nan 8.360 nan 0.000 0.419 103 D N -0.119 120.361 120.400 0.133 0.000 2.758 103 D HA 0.592 5.253 4.640 0.035 0.000 0.262 103 D C 0.988 177.322 176.300 0.056 0.000 1.113 103 D CA 0.223 54.303 54.000 0.132 0.000 1.114 103 D CB 0.713 41.644 40.800 0.219 0.000 1.363 103 D HN 0.631 nan 8.370 nan 0.000 0.617 104 K N -0.854 119.566 120.400 0.034 0.000 2.487 104 K HA 0.311 4.652 4.320 0.035 0.000 0.192 104 K C 1.474 178.021 176.600 -0.088 0.000 1.027 104 K CA 0.964 57.244 56.287 -0.012 0.000 1.054 104 K CB -0.516 31.983 32.500 -0.002 0.000 0.824 104 K HN 0.546 nan 8.250 nan 0.000 0.510 105 G N -1.402 107.309 108.800 -0.149 0.000 2.834 105 G HA2 0.412 4.393 3.960 0.035 0.000 0.198 105 G HA3 0.412 4.393 3.960 0.035 0.000 0.198 105 G C 0.383 174.857 174.900 -0.710 0.000 1.070 105 G CA 0.177 45.006 45.100 -0.453 0.000 0.771 105 G HN 0.433 nan 8.290 nan 0.000 0.601 106 Y N -1.908 118.315 120.300 -0.129 0.000 2.857 106 Y HA 0.688 5.259 4.550 0.035 0.000 0.318 106 Y C -0.390 175.247 175.900 -0.438 0.000 1.313 106 Y CA -1.281 56.625 58.100 -0.323 0.000 1.117 106 Y CB 0.843 38.983 38.460 -0.533 0.000 1.344 106 Y HN 0.143 nan 8.280 nan 0.000 0.525 107 F N -0.439 119.255 119.950 -0.427 0.000 2.574 107 F HA 0.779 5.327 4.527 0.035 0.000 0.313 107 F C -2.217 173.226 175.800 -0.596 0.000 1.130 107 F CA -1.482 56.293 58.000 -0.374 0.000 0.936 107 F CB 0.477 39.532 39.000 0.091 0.000 1.219 107 F HN 0.498 nan 8.300 nan 0.000 0.445 108 Y N 3.163 123.342 120.300 -0.202 0.000 2.338 108 Y HA 0.644 5.215 4.550 0.035 0.000 0.328 108 Y C 0.040 175.961 175.900 0.035 0.000 0.965 108 Y CA -1.475 56.538 58.100 -0.145 0.000 1.208 108 Y CB 1.546 39.861 38.460 -0.242 0.000 1.132 108 Y HN 1.069 nan 8.280 nan 0.000 0.469 109 L N 3.546 124.908 121.223 0.233 0.000 2.276 109 L HA 0.843 5.204 4.340 0.035 0.000 0.286 109 L C -0.688 176.292 176.870 0.182 0.000 1.024 109 L CA -1.017 54.000 54.840 0.294 0.000 0.826 109 L CB 0.676 42.877 42.059 0.237 0.000 1.211 109 L HN 0.560 nan 8.230 nan 0.000 0.422 110 V N 3.130 123.168 119.914 0.206 0.000 2.394 110 V HA 0.945 5.086 4.120 0.035 0.000 0.282 110 V C 0.795 176.924 176.094 0.058 0.000 1.031 110 V CA 0.128 62.491 62.300 0.106 0.000 0.881 110 V CB 0.999 32.846 31.823 0.040 0.000 0.982 110 V HN 1.234 nan 8.190 nan 0.000 0.451 111 G N 2.814 111.584 108.800 -0.050 0.000 2.788 111 G HA2 0.520 4.501 3.960 0.035 0.000 0.293 111 G HA3 0.520 4.501 3.960 0.035 0.000 0.293 111 G C -1.115 173.577 174.900 -0.347 0.000 1.392 111 G CA -0.638 44.271 45.100 -0.319 0.000 0.810 111 G HN 0.597 nan 8.290 nan 0.000 0.508 112 E N -0.442 119.394 120.200 -0.608 0.000 2.415 112 E HA 0.256 4.627 4.350 0.035 0.000 0.263 112 E C -0.296 175.927 176.600 -0.629 0.000 0.995 112 E CA -0.182 55.949 56.400 -0.448 0.000 0.915 112 E CB 1.172 30.601 29.700 -0.451 0.000 0.951 112 E HN 0.272 nan 8.360 nan 0.000 0.449 113 V N 6.221 125.864 119.914 -0.451 0.000 2.509 113 V HA 0.255 4.396 4.120 0.035 0.000 0.284 113 V C -1.266 174.511 176.094 -0.528 0.000 1.047 113 V CA -0.204 61.869 62.300 -0.378 0.000 0.952 113 V CB 0.443 32.192 31.823 -0.123 0.000 0.988 113 V HN 0.570 nan 8.190 nan 0.000 0.469 114 Y N 3.605 123.926 120.300 0.035 0.000 2.364 114 Y HA 0.387 4.959 4.550 0.037 0.000 0.340 114 Y C 1.273 177.191 175.900 0.030 0.000 0.975 114 Y CA -0.352 57.768 58.100 0.033 0.000 1.089 114 Y CB 2.239 40.717 38.460 0.030 0.000 1.192 114 Y HN 0.714 nan 8.280 nan 0.000 0.454 115 T N -2.949 111.708 114.554 0.172 0.000 3.022 115 T HA 0.090 4.461 4.350 0.035 0.000 0.250 115 T C 1.749 176.501 174.700 0.087 0.000 1.060 115 T CA 0.532 62.693 62.100 0.101 0.000 1.013 115 T CB 0.095 69.007 68.868 0.073 0.000 0.982 115 T HN 0.842 nan 8.240 nan 0.000 0.508 116 G N 1.097 109.956 108.800 0.098 0.000 2.598 116 G HA2 0.421 4.402 3.960 0.035 0.000 0.215 116 G HA3 0.421 4.402 3.960 0.035 0.000 0.215 116 G C 1.044 175.976 174.900 0.052 0.000 1.131 116 G CA 0.101 45.239 45.100 0.063 0.000 0.785 116 G HN 1.037 nan 8.290 nan 0.000 0.539 117 G N -0.123 108.716 108.800 0.064 0.000 2.645 117 G HA2 -0.238 3.743 3.960 0.035 0.000 0.239 117 G HA3 -0.238 3.743 3.960 0.035 0.000 0.239 117 G C -0.283 174.645 174.900 0.046 0.000 1.331 117 G CA -0.244 44.887 45.100 0.052 0.000 0.890 117 G HN 0.447 nan 8.290 nan 0.000 0.572 118 E N 0.114 120.339 120.200 0.041 0.000 2.324 118 E HA 0.255 4.626 4.350 0.035 0.000 0.271 118 E C 1.625 178.264 176.600 0.065 0.000 1.028 118 E CA -0.010 56.418 56.400 0.047 0.000 0.890 118 E CB 1.203 30.927 29.700 0.040 0.000 1.004 118 E HN 0.618 nan 8.360 nan 0.000 0.431 119 L N 4.607 125.880 121.223 0.084 0.000 2.043 119 L HA -0.226 4.135 4.340 0.035 0.000 0.212 119 L C 1.598 178.507 176.870 0.065 0.000 1.075 119 L CA 1.875 56.761 54.840 0.077 0.000 0.752 119 L CB -0.320 41.800 42.059 0.101 0.000 0.891 119 L HN 0.567 nan 8.230 nan 0.000 0.432 120 F N 0.533 120.434 119.950 -0.081 0.000 2.216 120 F HA -0.178 4.384 4.527 0.059 0.000 0.300 120 F C 2.197 177.935 175.800 -0.103 0.000 1.085 120 F CA 1.638 59.572 58.000 -0.110 0.000 1.326 120 F CB -0.644 38.300 39.000 -0.094 0.000 1.027 120 F HN 0.242 nan 8.300 nan 0.000 0.497 121 D N -0.264 120.190 120.400 0.091 0.000 2.178 121 D HA -0.185 4.476 4.640 0.035 0.000 0.202 121 D C 2.112 178.401 176.300 -0.018 0.000 0.974 121 D CA 1.356 55.374 54.000 0.030 0.000 0.841 121 D CB -0.355 40.464 40.800 0.033 0.000 0.953 121 D HN 0.462 nan 8.370 nan 0.000 0.478 122 E N 0.637 120.818 120.200 -0.031 0.000 2.072 122 E HA -0.128 4.243 4.350 0.035 0.000 0.190 122 E C 1.896 178.434 176.600 -0.103 0.000 0.982 122 E CA 0.758 57.129 56.400 -0.047 0.000 0.803 122 E CB -0.160 29.523 29.700 -0.027 0.000 0.755 122 E HN 0.012 nan 8.360 nan 0.000 0.453 123 I N 1.164 121.608 120.570 -0.210 0.000 2.142 123 I HA -0.229 3.962 4.170 0.035 0.000 0.240 123 I C 2.546 178.473 176.117 -0.316 0.000 1.078 123 I CA 1.231 62.293 61.300 -0.396 0.000 1.343 123 I CB -1.095 36.416 38.000 -0.816 0.000 1.046 123 I HN 0.265 nan 8.210 nan 0.000 0.405 124 I N 1.074 121.501 120.570 -0.238 0.000 2.208 124 I HA -0.295 3.896 4.170 0.035 0.000 0.245 124 I C 2.820 178.883 176.117 -0.090 0.000 1.097 124 I CA 1.767 62.979 61.300 -0.146 0.000 1.363 124 I CB -0.571 37.383 38.000 -0.077 0.000 1.051 124 I HN 0.292 nan 8.210 nan 0.000 0.413 125 S N 0.671 116.329 115.700 -0.070 0.000 2.423 125 S HA -0.077 4.414 4.470 0.035 0.000 0.231 125 S C 1.410 175.989 174.600 -0.034 0.000 1.014 125 S CA 0.701 58.877 58.200 -0.040 0.000 0.965 125 S CB -0.348 62.836 63.200 -0.028 0.000 0.785 125 S HN 0.268 nan 8.310 nan 0.000 0.495 126 R N 0.044 120.518 120.500 -0.043 0.000 2.827 126 R HA 0.212 4.573 4.340 0.035 0.000 0.269 126 R C 0.695 176.991 176.300 -0.005 0.000 1.048 126 R CA -0.134 55.958 56.100 -0.013 0.000 1.173 126 R CB 0.364 30.670 30.300 0.011 0.000 1.070 126 R HN 0.080 nan 8.270 nan 0.000 0.498 127 K N 0.767 121.173 120.400 0.009 0.000 2.242 127 K HA 0.032 4.373 4.320 0.035 0.000 0.200 127 K C -0.109 176.503 176.600 0.020 0.000 1.050 127 K CA 0.952 57.244 56.287 0.008 0.000 0.981 127 K CB 0.398 32.901 32.500 0.005 0.000 0.795 127 K HN 0.461 nan 8.250 nan 0.000 0.477 128 R N -0.916 119.609 120.500 0.042 0.000 2.548 128 R HA 0.353 4.714 4.340 0.035 0.000 0.280 128 R C -1.495 174.879 176.300 0.124 0.000 1.061 128 R CA -0.615 55.519 56.100 0.057 0.000 0.915 128 R CB 0.632 30.946 30.300 0.022 0.000 1.210 128 R HN -0.101 nan 8.270 nan 0.000 0.442 129 F N 3.011 122.926 119.950 -0.058 0.000 2.513 129 F HA 0.344 4.795 4.527 -0.127 0.000 0.358 129 F C -0.243 175.521 175.800 -0.061 0.000 1.118 129 F CA -0.341 57.617 58.000 -0.069 0.000 1.037 129 F CB 1.450 40.391 39.000 -0.098 0.000 1.276 129 F HN 0.798 nan 8.300 nan 0.000 0.446 130 S N 2.668 118.151 115.700 -0.362 0.000 2.707 130 S HA 0.319 4.810 4.470 0.035 0.000 0.276 130 S C 0.990 175.329 174.600 -0.436 0.000 1.179 130 S CA -0.632 57.396 58.200 -0.287 0.000 0.992 130 S CB 1.437 64.550 63.200 -0.144 0.000 1.030 130 S HN 0.755 nan 8.310 nan 0.000 0.554 131 E N -0.175 119.894 120.200 -0.218 0.000 2.153 131 E HA -0.111 4.260 4.350 0.035 0.000 0.194 131 E C 1.920 178.342 176.600 -0.298 0.000 0.988 131 E CA 1.197 57.472 56.400 -0.209 0.000 0.811 131 E CB -0.438 29.153 29.700 -0.182 0.000 0.746 131 E HN 0.537 nan 8.360 nan 0.000 0.466 132 V N 1.805 121.668 119.914 -0.085 0.000 2.343 132 V HA -0.258 3.883 4.120 0.035 0.000 0.247 132 V C 1.761 177.741 176.094 -0.191 0.000 1.051 132 V CA 1.865 64.161 62.300 -0.007 0.000 1.036 132 V CB -0.481 31.352 31.823 0.017 0.000 0.654 132 V HN 0.195 nan 8.190 nan 0.000 0.451 133 D N 0.752 120.962 120.400 -0.316 0.000 2.117 133 D HA -0.088 4.573 4.640 0.035 0.000 0.198 133 D C 2.256 178.358 176.300 -0.330 0.000 0.982 133 D CA 1.677 55.462 54.000 -0.359 0.000 0.828 133 D CB -0.148 40.315 40.800 -0.563 0.000 0.967 133 D HN 0.481 nan 8.370 nan 0.000 0.464 134 A N 1.156 123.688 122.820 -0.480 0.000 1.969 134 A HA 0.047 4.388 4.320 0.035 0.000 0.218 134 A C 2.302 179.919 177.584 0.056 0.000 1.169 134 A CA 1.733 53.730 52.037 -0.066 0.000 0.635 134 A CB -0.419 18.592 19.000 0.018 0.000 0.810 134 A HN 0.227 nan 8.150 nan 0.000 0.445 135 A N -0.354 122.357 122.820 -0.182 0.000 1.968 135 A HA -0.100 4.241 4.320 0.035 0.000 0.217 135 A C 2.213 179.710 177.584 -0.144 0.000 1.169 135 A CA 1.445 53.257 52.037 -0.375 0.000 0.638 135 A CB -0.461 17.978 19.000 -0.934 0.000 0.812 135 A HN 0.523 nan 8.150 nan 0.000 0.446 136 R N -0.306 120.128 120.500 -0.109 0.000 2.096 136 R HA -0.102 4.259 4.340 0.035 0.000 0.235 136 R C 1.829 178.135 176.300 0.009 0.000 1.127 136 R CA 1.722 57.794 56.100 -0.047 0.000 0.968 136 R CB -0.356 29.918 30.300 -0.044 0.000 0.861 136 R HN 0.562 nan 8.270 nan 0.000 0.440 137 I N 0.489 121.088 120.570 0.048 0.000 2.133 137 I HA -0.275 3.916 4.170 0.035 0.000 0.238 137 I C 2.146 178.324 176.117 0.102 0.000 1.074 137 I CA 0.844 62.197 61.300 0.089 0.000 1.342 137 I CB -0.203 37.880 38.000 0.138 0.000 1.053 137 I HN 0.149 nan 8.210 nan 0.000 0.404 138 I N 0.597 121.249 120.570 0.136 0.000 2.286 138 I HA -0.255 3.936 4.170 0.035 0.000 0.248 138 I C 2.611 178.805 176.117 0.130 0.000 1.115 138 I CA 1.336 62.733 61.300 0.162 0.000 1.392 138 I CB -1.373 36.779 38.000 0.253 0.000 1.065 138 I HN 0.362 nan 8.210 nan 0.000 0.418 139 R N 1.343 121.900 120.500 0.095 0.000 2.091 139 R HA -0.202 4.159 4.340 0.035 0.000 0.238 139 R C 2.078 178.424 176.300 0.076 0.000 1.136 139 R CA 1.678 57.823 56.100 0.075 0.000 0.959 139 R CB -0.249 30.067 30.300 0.028 0.000 0.856 139 R HN 0.476 nan 8.270 nan 0.000 0.437 140 Q N -0.238 119.601 119.800 0.066 0.000 2.079 140 Q HA -0.094 4.267 4.340 0.035 0.000 0.200 140 Q C 2.207 178.261 176.000 0.090 0.000 0.974 140 Q CA 1.728 57.572 55.803 0.068 0.000 0.840 140 Q CB 0.055 28.819 28.738 0.043 0.000 0.898 140 Q HN 0.186 nan 8.270 nan 0.000 0.430 141 V N 1.032 121.000 119.914 0.091 0.000 2.343 141 V HA -0.255 3.886 4.120 0.035 0.000 0.247 141 V C 2.185 178.333 176.094 0.091 0.000 1.051 141 V CA 1.480 63.837 62.300 0.095 0.000 1.036 141 V CB -0.510 31.371 31.823 0.096 0.000 0.654 141 V HN 0.332 nan 8.190 nan 0.000 0.451 142 L N -0.272 121.004 121.223 0.089 0.000 2.027 142 L HA -0.146 4.215 4.340 0.035 0.000 0.206 142 L C 2.694 179.594 176.870 0.050 0.000 1.074 142 L CA 1.622 56.506 54.840 0.072 0.000 0.745 142 L CB -0.648 41.468 42.059 0.094 0.000 0.898 142 L HN 0.287 nan 8.230 nan 0.000 0.433 143 S N 0.084 115.833 115.700 0.082 0.000 2.374 143 S HA -0.193 4.298 4.470 0.035 0.000 0.227 143 S C 1.994 176.569 174.600 -0.041 0.000 1.037 143 S CA 1.430 59.691 58.200 0.101 0.000 1.024 143 S CB -0.724 62.605 63.200 0.216 0.000 0.861 143 S HN 0.640 nan 8.310 nan 0.000 0.456 144 G N 1.338 110.139 108.800 0.002 0.000 2.421 144 G HA2 -0.137 3.844 3.960 0.035 0.000 0.216 144 G HA3 -0.137 3.844 3.960 0.035 0.000 0.216 144 G C 1.340 176.114 174.900 -0.211 0.000 1.171 144 G CA 0.777 45.795 45.100 -0.137 0.000 0.775 144 G HN 0.512 nan 8.290 nan 0.000 0.543 145 I N 0.878 121.387 120.570 -0.101 0.000 2.252 145 I HA -0.125 4.066 4.170 0.035 0.000 0.245 145 I C 2.958 178.883 176.117 -0.321 0.000 1.102 145 I CA 1.339 62.531 61.300 -0.180 0.000 1.385 145 I CB -0.538 37.405 38.000 -0.095 0.000 1.064 145 I HN 0.063 nan 8.210 nan 0.000 0.414 146 T N 0.128 114.587 114.554 -0.159 0.000 2.684 146 T HA -0.279 4.092 4.350 0.035 0.000 0.267 146 T C 1.794 176.466 174.700 -0.046 0.000 1.036 146 T CA 1.806 63.872 62.100 -0.056 0.000 1.148 146 T CB -0.522 68.352 68.868 0.009 0.000 0.863 146 T HN 0.354 nan 8.240 nan 0.000 0.436 147 Y N 1.616 121.753 120.300 -0.270 0.000 2.114 147 Y HA -0.147 4.423 4.550 0.035 0.000 0.284 147 Y C 2.295 178.070 175.900 -0.207 0.000 1.143 147 Y CA 1.324 59.253 58.100 -0.285 0.000 1.135 147 Y CB -0.301 37.815 38.460 -0.573 0.000 0.980 147 Y HN 0.025 nan 8.280 nan 0.000 0.499 148 M N -0.731 118.722 119.600 -0.245 0.000 2.229 148 M HA -0.186 4.315 4.480 0.035 0.000 0.264 148 M C 1.880 178.175 176.300 -0.009 0.000 1.063 148 M CA 1.529 56.665 55.300 -0.272 0.000 1.114 148 M CB -1.514 30.676 32.600 -0.684 0.000 1.387 148 M HN 0.355 nan 8.290 nan 0.000 0.420 149 H N 0.415 119.436 119.070 -0.082 0.000 2.395 149 H HA 0.039 4.616 4.556 0.036 0.000 0.299 149 H C 2.041 177.334 175.328 -0.059 0.000 1.070 149 H CA 1.153 57.195 56.048 -0.010 0.000 1.356 149 H CB -0.169 29.618 29.762 0.041 0.000 1.401 149 H HN 0.328 nan 8.280 nan 0.000 0.524 150 K N 0.195 120.599 120.400 0.008 0.000 2.211 150 K HA -0.031 4.310 4.320 0.035 0.000 0.203 150 K C 0.576 177.099 176.600 -0.128 0.000 1.050 150 K CA 0.885 57.131 56.287 -0.068 0.000 0.945 150 K CB 0.240 32.673 32.500 -0.113 0.000 0.732 150 K HN 0.253 nan 8.250 nan 0.000 0.451 151 N N 0.979 119.562 118.700 -0.196 0.000 2.279 151 N HA 0.024 4.785 4.740 0.035 0.000 0.226 151 N C -0.779 174.680 175.510 -0.086 0.000 1.126 151 N CA 0.137 53.073 53.050 -0.191 0.000 0.846 151 N CB 0.945 39.226 38.487 -0.343 0.000 1.050 151 N HN -0.047 nan 8.380 nan 0.000 0.502 152 K N 0.499 120.875 120.400 -0.041 0.000 3.035 152 K HA -0.161 4.180 4.320 0.035 0.000 0.262 152 K C -0.408 176.214 176.600 0.037 0.000 1.024 152 K CA 0.723 57.003 56.287 -0.011 0.000 0.748 152 K CB -1.542 30.941 32.500 -0.027 0.000 1.247 152 K HN 0.304 nan 8.250 nan 0.000 0.482 153 I N 0.865 121.494 120.570 0.099 0.000 2.404 153 I HA 0.326 4.517 4.170 0.035 0.000 0.293 153 I C 0.798 177.174 176.117 0.431 0.000 0.992 153 I CA -1.188 60.234 61.300 0.205 0.000 1.149 153 I CB 1.738 39.834 38.000 0.159 0.000 1.315 153 I HN -0.051 nan 8.210 nan 0.000 0.446 154 V N 3.287 123.453 119.914 0.421 0.000 2.815 154 V HA 0.526 4.667 4.120 0.035 0.000 0.314 154 V C 0.489 176.731 176.094 0.246 0.000 1.064 154 V CA -0.409 62.166 62.300 0.457 0.000 0.952 154 V CB 2.498 34.497 31.823 0.292 0.000 1.020 154 V HN 0.798 nan 8.190 nan 0.000 0.439 155 H N 2.627 121.578 119.070 -0.197 0.000 2.379 155 H HA 0.240 4.818 4.556 0.038 0.000 0.308 155 H C 1.950 177.153 175.328 -0.209 0.000 1.047 155 H CA 1.443 57.139 56.048 -0.587 0.000 1.371 155 H CB 0.516 29.555 29.762 -1.206 0.000 1.449 155 H HN 0.946 nan 8.280 nan 0.000 0.564 156 R N -0.174 120.358 120.500 0.054 0.000 1.656 156 R HA -0.166 4.195 4.340 0.035 0.000 0.093 156 R C -0.494 175.785 176.300 -0.036 0.000 0.929 156 R CA 2.055 58.103 56.100 -0.086 0.000 1.941 156 R CB -1.889 28.271 30.300 -0.234 0.000 0.482 156 R HN 0.397 nan 8.270 nan 0.000 0.706 157 D N 1.737 122.218 120.400 0.135 0.000 2.587 157 D HA 0.148 4.809 4.640 0.035 0.000 0.233 157 D C -0.102 176.185 176.300 -0.021 0.000 1.213 157 D CA -0.219 53.827 54.000 0.075 0.000 0.827 157 D CB -0.091 40.744 40.800 0.058 0.000 1.006 157 D HN 0.059 nan 8.370 nan 0.000 0.490 158 L N 2.391 123.447 121.223 -0.278 0.000 2.477 158 L HA 0.089 4.450 4.340 0.035 0.000 0.272 158 L C 0.365 177.026 176.870 -0.349 0.000 1.157 158 L CA 0.505 54.971 54.840 -0.623 0.000 0.889 158 L CB -0.242 41.462 42.059 -0.593 0.000 1.158 158 L HN 0.051 nan 8.230 nan 0.000 0.473 159 K N 3.869 124.008 120.400 -0.435 0.000 2.533 159 K HA 0.541 4.882 4.320 0.035 0.000 0.284 159 K C -2.741 173.499 176.600 -0.600 0.000 1.025 159 K CA -1.558 54.307 56.287 -0.703 0.000 0.900 159 K CB 0.802 32.906 32.500 -0.660 0.000 1.519 159 K HN 0.051 nan 8.250 nan 0.000 0.432 160 P HA -0.175 nan 4.420 nan 0.000 0.216 160 P C 0.751 177.867 177.300 -0.307 0.000 1.150 160 P CA 1.401 64.144 63.100 -0.594 0.000 0.843 160 P CB 0.149 31.169 31.700 -1.133 0.000 0.787 161 E N -0.859 119.172 120.200 -0.282 0.000 2.209 161 E HA -0.153 4.218 4.350 0.035 0.000 0.196 161 E C 0.942 177.488 176.600 -0.090 0.000 0.993 161 E CA 0.792 57.104 56.400 -0.147 0.000 0.819 161 E CB -0.437 29.186 29.700 -0.129 0.000 0.745 161 E HN 0.353 nan 8.360 nan 0.000 0.477 162 N N 0.260 118.891 118.700 -0.116 0.000 2.383 162 N HA 0.043 4.804 4.740 0.035 0.000 0.192 162 N C -0.174 175.320 175.510 -0.025 0.000 1.141 162 N CA 0.383 53.407 53.050 -0.042 0.000 0.851 162 N CB 0.450 38.895 38.487 -0.070 0.000 0.976 162 N HN 0.113 nan 8.380 nan 0.000 0.465 163 L N 1.588 122.787 121.223 -0.040 0.000 2.337 163 L HA 0.447 4.808 4.340 0.035 0.000 0.269 163 L C -0.398 176.478 176.870 0.009 0.000 1.018 163 L CA -0.278 54.561 54.840 -0.002 0.000 0.876 163 L CB 1.060 43.136 42.059 0.028 0.000 1.236 163 L HN -0.209 nan 8.230 nan 0.000 0.436 164 L N 3.403 124.617 121.223 -0.015 0.000 2.334 164 L HA 0.562 4.923 4.340 0.035 0.000 0.272 164 L C -0.277 176.554 176.870 -0.066 0.000 1.020 164 L CA -0.783 54.047 54.840 -0.017 0.000 0.812 164 L CB 2.365 44.432 42.059 0.014 0.000 1.264 164 L HN 0.429 nan 8.230 nan 0.000 0.439 165 L N 1.604 122.813 121.223 -0.022 0.000 2.292 165 L HA 0.187 4.548 4.340 0.035 0.000 0.284 165 L C 1.292 178.151 176.870 -0.019 0.000 1.065 165 L CA -0.018 54.805 54.840 -0.029 0.000 0.806 165 L CB 1.522 43.585 42.059 0.007 0.000 1.175 165 L HN 0.710 nan 8.230 nan 0.000 0.431 166 E N 1.738 121.897 120.200 -0.068 0.000 2.070 166 E HA -0.176 4.195 4.350 0.035 0.000 0.197 166 E C 0.268 176.980 176.600 0.185 0.000 1.004 166 E CA 1.522 57.947 56.400 0.042 0.000 0.805 166 E CB 0.339 30.048 29.700 0.014 0.000 0.744 166 E HN 0.741 nan 8.360 nan 0.000 0.451 167 S N -2.107 113.651 115.700 0.098 0.000 2.671 167 S HA 0.355 4.846 4.470 0.035 0.000 0.277 167 S C -0.047 174.585 174.600 0.054 0.000 1.165 167 S CA -1.041 57.210 58.200 0.086 0.000 0.822 167 S CB 1.373 64.618 63.200 0.076 0.000 1.150 167 S HN -0.046 nan 8.310 nan 0.000 0.479 168 K N 0.900 121.328 120.400 0.046 0.000 2.525 168 K HA 0.172 4.513 4.320 0.035 0.000 0.192 168 K C 0.867 177.482 176.600 0.025 0.000 1.029 168 K CA 0.133 56.440 56.287 0.033 0.000 1.029 168 K CB -0.185 32.333 32.500 0.030 0.000 0.814 168 K HN 0.598 nan 8.250 nan 0.000 0.503 169 S N 0.879 116.595 115.700 0.026 0.000 2.569 169 S HA 0.088 4.579 4.470 0.035 0.000 0.274 169 S C 1.575 176.184 174.600 0.015 0.000 1.353 169 S CA 0.632 58.844 58.200 0.020 0.000 1.023 169 S CB 1.187 64.400 63.200 0.022 0.000 0.876 169 S HN 0.400 nan 8.310 nan 0.000 0.540 170 K N 2.070 122.476 120.400 0.011 0.000 2.057 170 K HA -0.081 4.260 4.320 0.035 0.000 0.206 170 K C 0.786 177.390 176.600 0.006 0.000 1.050 170 K CA 2.047 58.339 56.287 0.008 0.000 0.935 170 K CB -1.133 31.370 32.500 0.005 0.000 0.715 170 K HN 0.943 nan 8.250 nan 0.000 0.439 171 D N -0.324 120.078 120.400 0.004 0.000 2.895 171 D HA 0.464 5.125 4.640 0.035 0.000 0.258 171 D C -0.021 176.279 176.300 0.000 0.000 1.311 171 D CA -0.017 53.983 54.000 0.000 0.000 0.843 171 D CB 0.562 41.360 40.800 -0.004 0.000 1.055 171 D HN 0.527 nan 8.370 nan 0.000 0.486 172 A N 0.832 123.655 122.820 0.004 0.000 2.425 172 A HA 0.269 4.610 4.320 0.035 0.000 0.249 172 A C 0.462 178.041 177.584 -0.009 0.000 1.084 172 A CA -0.439 51.600 52.037 0.003 0.000 0.781 172 A CB 0.355 19.362 19.000 0.012 0.000 1.019 172 A HN 0.164 nan 8.150 nan 0.000 0.490 173 N N 0.201 118.888 118.700 -0.022 0.000 2.493 173 N HA 0.414 5.175 4.740 0.035 0.000 0.275 173 N C -0.476 174.996 175.510 -0.064 0.000 1.186 173 N CA -0.176 52.849 53.050 -0.041 0.000 0.978 173 N CB 0.888 39.342 38.487 -0.056 0.000 1.184 173 N HN 0.557 nan 8.380 nan 0.000 0.487 174 I N 1.753 122.291 120.570 -0.054 0.000 2.428 174 I HA 0.221 4.412 4.170 0.035 0.000 0.289 174 I C 0.624 176.676 176.117 -0.109 0.000 1.019 174 I CA -0.214 61.050 61.300 -0.060 0.000 1.351 174 I CB 0.619 38.616 38.000 -0.004 0.000 1.412 174 I HN 0.065 nan 8.210 nan 0.000 0.513 175 R N 6.657 127.047 120.500 -0.183 0.000 2.480 175 R HA 0.555 4.916 4.340 0.035 0.000 0.306 175 R C -1.052 175.193 176.300 -0.092 0.000 0.958 175 R CA -0.841 55.112 56.100 -0.245 0.000 0.861 175 R CB 1.811 31.671 30.300 -0.734 0.000 1.171 175 R HN 0.531 nan 8.270 nan 0.000 0.445 176 I N 5.172 125.764 120.570 0.036 0.000 2.325 176 I HA 0.309 4.500 4.170 0.035 0.000 0.291 176 I C 0.923 177.179 176.117 0.232 0.000 1.019 176 I CA -0.488 60.908 61.300 0.160 0.000 1.302 176 I CB 0.738 38.913 38.000 0.291 0.000 1.401 176 I HN 0.471 nan 8.210 nan 0.000 0.485 177 I N 1.924 122.629 120.570 0.224 0.000 2.822 177 I HA 0.560 4.751 4.170 0.035 0.000 0.312 177 I C -0.096 176.197 176.117 0.293 0.000 1.011 177 I CA -0.564 60.877 61.300 0.236 0.000 1.105 177 I CB 1.357 39.461 38.000 0.173 0.000 1.291 177 I HN 0.544 nan 8.210 nan 0.000 0.474 178 D N 0.834 121.345 120.400 0.186 0.000 3.076 178 D HA -0.250 4.411 4.640 0.035 0.000 0.218 178 D C -0.369 175.822 176.300 -0.182 0.000 1.156 178 D CA 0.982 55.021 54.000 0.064 0.000 0.921 178 D CB -1.536 39.300 40.800 0.059 0.000 1.113 178 D HN 0.529 nan 8.370 nan 0.000 0.418 179 F N 0.721 120.610 119.950 -0.100 0.000 2.543 179 F HA 0.339 4.886 4.527 0.033 0.000 0.375 179 F C 1.923 177.702 175.800 -0.034 0.000 1.075 179 F CA 1.926 59.859 58.000 -0.111 0.000 1.225 179 F CB 0.828 39.900 39.000 0.119 0.000 1.099 179 F HN 0.177 nan 8.300 nan 0.000 0.561 180 G N 4.046 112.938 108.800 0.152 0.000 2.199 180 G HA2 -0.319 3.662 3.960 0.035 0.000 0.254 180 G HA3 -0.319 3.662 3.960 0.035 0.000 0.254 180 G C 1.006 176.008 174.900 0.170 0.000 0.982 180 G CA 0.410 45.624 45.100 0.189 0.000 0.632 180 G HN 0.635 nan 8.290 nan 0.000 0.529 181 L N 1.546 122.851 121.223 0.137 0.000 2.156 181 L HA -0.029 4.332 4.340 0.035 0.000 0.208 181 L C 3.158 180.076 176.870 0.080 0.000 1.095 181 L CA 1.996 56.963 54.840 0.211 0.000 0.770 181 L CB -0.647 41.565 42.059 0.254 0.000 0.914 181 L HN 0.534 nan 8.230 nan 0.000 0.439 182 S N -1.116 114.675 115.700 0.152 0.000 2.382 182 S HA -0.189 4.302 4.470 0.035 0.000 0.228 182 S C 1.910 176.528 174.600 0.029 0.000 1.027 182 S CA 1.705 60.017 58.200 0.187 0.000 0.991 182 S CB -0.882 62.430 63.200 0.186 0.000 0.823 182 S HN 0.370 nan 8.310 nan 0.000 0.469 183 T N 1.270 115.797 114.554 -0.046 0.000 2.788 183 T HA -0.086 4.285 4.350 0.035 0.000 0.268 183 T C 1.473 175.879 174.700 -0.491 0.000 1.044 183 T CA 1.639 63.594 62.100 -0.243 0.000 1.139 183 T CB -0.389 68.288 68.868 -0.318 0.000 0.867 183 T HN 0.652 nan 8.240 nan 0.000 0.454 184 H N -1.479 117.442 119.070 -0.249 0.000 2.681 184 H HA 0.319 4.896 4.556 0.035 0.000 0.268 184 H C -0.042 174.849 175.328 -0.728 0.000 0.967 184 H CA 0.084 55.826 56.048 -0.510 0.000 1.233 184 H CB 0.476 29.812 29.762 -0.709 0.000 1.445 184 H HN 0.318 nan 8.280 nan 0.000 0.494 185 F N 0.898 120.635 119.950 -0.356 0.000 2.556 185 F HA 0.579 5.127 4.527 0.035 0.000 0.327 185 F C 0.638 176.177 175.800 -0.436 0.000 1.059 185 F CA -0.532 57.131 58.000 -0.561 0.000 0.953 185 F CB 1.590 39.931 39.000 -1.099 0.000 1.227 185 F HN 0.058 nan 8.300 nan 0.000 0.478 189 K N -0.230 120.181 120.400 0.018 0.000 2.185 189 K HA 0.878 5.219 4.320 0.035 0.000 0.269 189 K C -0.339 176.257 176.600 -0.008 0.000 0.987 189 K CA -0.097 56.192 56.287 0.004 0.000 0.865 189 K CB 0.405 32.908 32.500 0.005 0.000 1.090 189 K HN 1.903 nan 8.250 nan 0.000 0.450 190 K N 2.493 122.882 120.400 -0.018 0.000 2.895 190 K HA 0.480 4.821 4.320 0.035 0.000 0.191 190 K C 0.571 177.157 176.600 -0.023 0.000 1.117 190 K CA -0.317 55.954 56.287 -0.027 0.000 0.988 190 K CB 0.444 32.915 32.500 -0.049 0.000 1.181 190 K HN 0.619 nan 8.250 nan 0.000 0.598 191 M N 1.132 120.723 119.600 -0.015 0.000 2.175 191 M HA 0.006 4.507 4.480 0.035 0.000 0.264 191 M C 2.651 178.944 176.300 -0.011 0.000 1.063 191 M CA 2.444 57.736 55.300 -0.012 0.000 1.119 191 M CB -0.115 32.480 32.600 -0.007 0.000 1.377 191 M HN 0.668 nan 8.290 nan 0.000 0.415 192 K N 0.019 120.413 120.400 -0.009 0.000 2.365 192 K HA 0.130 4.471 4.320 0.035 0.000 0.199 192 K C 1.358 177.955 176.600 -0.005 0.000 1.045 192 K CA 1.769 58.053 56.287 -0.005 0.000 0.962 192 K CB -1.760 30.737 32.500 -0.004 0.000 0.759 192 K HN 0.679 nan 8.250 nan 0.000 0.469 193 D N -1.239 119.152 120.400 -0.016 0.000 2.469 193 D HA 0.329 4.990 4.640 0.035 0.000 0.213 193 D C 1.998 178.284 176.300 -0.023 0.000 1.135 193 D CA 0.879 54.867 54.000 -0.020 0.000 0.834 193 D CB -0.341 40.434 40.800 -0.041 0.000 1.009 193 D HN 0.557 nan 8.370 nan 0.000 0.507 194 K N 0.238 120.622 120.400 -0.027 0.000 2.001 194 K HA 0.262 4.603 4.320 0.035 0.000 0.208 194 K C 2.621 179.184 176.600 -0.062 0.000 1.048 194 K CA 1.747 58.011 56.287 -0.039 0.000 0.932 194 K CB -1.619 30.861 32.500 -0.033 0.000 0.715 194 K HN 1.136 nan 8.250 nan 0.000 0.437 195 I N 1.133 121.663 120.570 -0.066 0.000 2.286 195 I HA 0.120 4.311 4.170 0.035 0.000 0.248 195 I C 2.820 178.858 176.117 -0.132 0.000 1.115 195 I CA 2.208 63.421 61.300 -0.146 0.000 1.392 195 I CB -1.738 36.212 38.000 -0.084 0.000 1.065 195 I HN 0.498 nan 8.210 nan 0.000 0.418 196 G N 0.552 109.378 108.800 0.042 0.000 2.422 196 G HA2 -0.254 3.727 3.960 0.035 0.000 0.218 196 G HA3 -0.254 3.727 3.960 0.035 0.000 0.218 196 G C 1.795 176.833 174.900 0.231 0.000 1.146 196 G CA 1.910 47.123 45.100 0.188 0.000 0.769 196 G HN 0.741 nan 8.290 nan 0.000 0.547 197 T N -1.193 113.414 114.554 0.088 0.000 2.985 197 T HA 0.339 4.709 4.350 0.035 0.000 0.266 197 T C 2.540 177.280 174.700 0.067 0.000 1.076 197 T CA 1.318 63.472 62.100 0.089 0.000 1.135 197 T CB -0.144 68.724 68.868 -0.001 0.000 0.890 197 T HN 0.287 nan 8.240 nan 0.000 0.480 198 A N 0.624 123.405 122.820 -0.065 0.000 1.972 198 A HA 0.041 4.382 4.320 0.035 0.000 0.219 198 A C 2.073 179.558 177.584 -0.164 0.000 1.169 198 A CA 1.030 52.968 52.037 -0.165 0.000 0.635 198 A CB -1.175 17.658 19.000 -0.277 0.000 0.810 198 A HN 0.655 nan 8.150 nan 0.000 0.446 199 Y N -2.181 118.052 120.300 -0.110 0.000 2.293 199 Y HA -0.221 4.357 4.550 0.045 0.000 0.291 199 Y C 1.896 177.535 175.900 -0.435 0.000 1.137 199 Y CA 1.564 59.457 58.100 -0.345 0.000 1.202 199 Y CB -0.215 37.834 38.460 -0.684 0.000 0.990 199 Y HN 0.472 nan 8.280 nan 0.000 0.537 200 Y N -1.722 118.698 120.300 0.201 0.000 2.458 200 Y HA 0.174 4.741 4.550 0.028 0.000 0.254 200 Y C 0.655 176.664 175.900 0.181 0.000 1.120 200 Y CA -0.974 57.227 58.100 0.168 0.000 1.282 200 Y CB 0.098 38.599 38.460 0.067 0.000 1.109 200 Y HN -0.092 nan 8.280 nan 0.000 0.526 201 I N 1.323 121.988 120.570 0.158 0.000 2.813 201 I HA 0.204 4.395 4.170 0.035 0.000 0.287 201 I C 0.583 176.579 176.117 -0.202 0.000 1.196 201 I CA -0.365 60.921 61.300 -0.025 0.000 1.421 201 I CB 0.379 38.308 38.000 -0.119 0.000 1.365 201 I HN 0.129 nan 8.210 nan 0.000 0.591 202 A N 8.053 130.601 122.820 -0.453 0.000 2.316 202 A HA 0.552 4.893 4.320 0.035 0.000 0.284 202 A C -1.871 175.115 177.584 -0.997 0.000 1.115 202 A CA -1.111 50.300 52.037 -1.043 0.000 0.812 202 A CB -0.100 18.512 19.000 -0.647 0.000 1.064 202 A HN 0.672 nan 8.150 nan 0.000 0.489 203 P HA -0.118 nan 4.420 nan 0.000 0.218 203 P C 0.671 177.265 177.300 -1.178 0.000 1.149 203 P CA 1.413 63.840 63.100 -1.122 0.000 0.817 203 P CB 0.161 31.102 31.700 -1.266 0.000 0.785 204 E N -0.386 119.310 120.200 -0.840 0.000 2.110 204 E HA -0.120 4.251 4.350 0.035 0.000 0.193 204 E C 1.958 178.396 176.600 -0.270 0.000 0.988 204 E CA 0.977 57.120 56.400 -0.428 0.000 0.804 204 E CB -1.455 28.138 29.700 -0.179 0.000 0.745 204 E HN 0.045 nan 8.360 nan 0.000 0.458 205 V N 1.290 121.004 119.914 -0.333 0.000 2.343 205 V HA -0.253 3.888 4.120 0.035 0.000 0.247 205 V C 2.243 178.207 176.094 -0.216 0.000 1.051 205 V CA 1.585 63.714 62.300 -0.284 0.000 1.036 205 V CB -0.582 30.960 31.823 -0.468 0.000 0.654 205 V HN 0.261 nan 8.190 nan 0.000 0.451 206 L N -0.700 120.328 121.223 -0.325 0.000 2.083 206 L HA -0.186 4.175 4.340 0.035 0.000 0.209 206 L C 2.515 179.326 176.870 -0.097 0.000 1.083 206 L CA 1.856 56.556 54.840 -0.234 0.000 0.752 206 L CB -0.860 41.018 42.059 -0.301 0.000 0.899 206 L HN 0.461 nan 8.230 nan 0.000 0.433 207 H N -0.913 118.097 119.070 -0.100 0.000 2.357 207 H HA -0.068 4.509 4.556 0.036 0.000 0.301 207 H C 1.901 177.212 175.328 -0.029 0.000 1.082 207 H CA 0.611 56.623 56.048 -0.061 0.000 1.342 207 H CB 0.097 29.817 29.762 -0.071 0.000 1.389 207 H HN 0.506 nan 8.280 nan 0.000 0.511 208 G N -0.059 108.803 108.800 0.104 0.000 2.481 208 G HA2 -0.257 3.724 3.960 0.035 0.000 0.200 208 G HA3 -0.257 3.724 3.960 0.035 0.000 0.200 208 G C 0.619 175.586 174.900 0.111 0.000 1.012 208 G CA 0.065 45.221 45.100 0.094 0.000 0.676 208 G HN 0.447 nan 8.290 nan 0.000 0.488 209 T N 0.490 115.097 114.554 0.089 0.000 2.997 209 T HA 0.619 4.990 4.350 0.035 0.000 0.311 209 T C -0.265 174.476 174.700 0.069 0.000 1.079 209 T CA -0.055 62.066 62.100 0.035 0.000 0.982 209 T CB 0.235 69.109 68.868 0.011 0.000 1.032 209 T HN 1.257 nan 8.240 nan 0.000 0.581 210 Y N 1.146 121.411 120.300 -0.058 0.000 2.562 210 Y HA 0.782 5.354 4.550 0.036 0.000 0.343 210 Y C -0.490 175.374 175.900 -0.060 0.000 1.025 210 Y CA -1.350 56.706 58.100 -0.074 0.000 1.082 210 Y CB 1.626 40.029 38.460 -0.094 0.000 1.264 210 Y HN 0.512 nan 8.280 nan 0.000 0.478 211 D N 0.709 121.135 120.400 0.043 0.000 2.831 211 D HA 0.090 4.751 4.640 0.035 0.000 0.240 211 D C 0.804 177.150 176.300 0.076 0.000 1.183 211 D CA -0.094 53.878 54.000 -0.047 0.000 1.079 211 D CB -0.273 40.491 40.800 -0.060 0.000 1.262 211 D HN 0.668 nan 8.370 nan 0.000 0.634 212 E N 0.247 120.419 120.200 -0.047 0.000 2.285 212 E HA -0.121 4.250 4.350 0.035 0.000 0.194 212 E C 1.109 177.735 176.600 0.043 0.000 0.997 212 E CA 0.672 56.983 56.400 -0.149 0.000 0.845 212 E CB -0.167 29.132 29.700 -0.668 0.000 0.782 212 E HN 0.192 nan 8.360 nan 0.000 0.491 213 K N 1.260 121.705 120.400 0.075 0.000 2.211 213 K HA -0.109 4.232 4.320 0.035 0.000 0.204 213 K C 2.434 179.144 176.600 0.183 0.000 1.047 213 K CA 1.208 57.581 56.287 0.144 0.000 0.935 213 K CB -1.455 31.100 32.500 0.093 0.000 0.728 213 K HN 0.514 nan 8.250 nan 0.000 0.452 214 C N 1.077 120.465 119.300 0.146 0.000 2.403 214 C HA -0.099 4.382 4.460 0.035 0.000 0.277 214 C C 1.889 176.978 174.990 0.166 0.000 1.248 214 C CA 0.676 59.746 59.018 0.087 0.000 1.762 214 C CB -0.758 26.971 27.740 -0.018 0.000 2.014 214 C HN 0.328 nan 8.230 nan 0.000 0.486 215 D N 1.378 121.912 120.400 0.223 0.000 2.178 215 D HA -0.048 4.613 4.640 0.035 0.000 0.202 215 D C 2.413 178.831 176.300 0.198 0.000 0.974 215 D CA 1.468 55.588 54.000 0.201 0.000 0.841 215 D CB -0.294 40.667 40.800 0.269 0.000 0.953 215 D HN 0.525 nan 8.370 nan 0.000 0.478 216 V N 0.777 120.837 119.914 0.243 0.000 2.427 216 V HA -0.165 3.976 4.120 0.035 0.000 0.248 216 V C 2.196 178.405 176.094 0.192 0.000 1.051 216 V CA 1.040 63.459 62.300 0.198 0.000 1.048 216 V CB -0.567 31.379 31.823 0.205 0.000 0.666 216 V HN 0.357 nan 8.190 nan 0.000 0.456 217 W N 1.483 122.811 121.300 0.047 0.000 2.379 217 W HA -0.172 4.514 4.660 0.043 0.000 0.307 217 W C 2.438 178.981 176.519 0.040 0.000 1.200 217 W CA 1.980 59.337 57.345 0.020 0.000 1.297 217 W CB -0.431 29.011 29.460 -0.030 0.000 1.140 217 W HN 0.335 nan 8.180 nan 0.000 0.507 218 S N 0.557 116.449 115.700 0.321 0.000 2.368 218 S HA -0.188 4.303 4.470 0.035 0.000 0.225 218 S C 1.647 176.335 174.600 0.146 0.000 1.030 218 S CA 2.294 60.642 58.200 0.248 0.000 0.999 218 S CB -0.742 62.560 63.200 0.170 0.000 0.844 218 S HN 0.281 nan 8.310 nan 0.000 0.459 219 T N 1.373 115.987 114.554 0.099 0.000 2.867 219 T HA -0.003 4.368 4.350 0.035 0.000 0.268 219 T C 2.037 176.774 174.700 0.061 0.000 1.057 219 T CA 1.121 63.272 62.100 0.085 0.000 1.136 219 T CB -0.665 68.254 68.868 0.085 0.000 0.874 219 T HN 0.530 nan 8.240 nan 0.000 0.466 220 G N 1.344 110.135 108.800 -0.016 0.000 2.402 220 G HA2 -0.150 3.831 3.960 0.035 0.000 0.216 220 G HA3 -0.150 3.831 3.960 0.035 0.000 0.216 220 G C 1.666 176.510 174.900 -0.094 0.000 1.162 220 G CA 0.782 45.816 45.100 -0.111 0.000 0.777 220 G HN 0.443 nan 8.290 nan 0.000 0.539 221 V N 1.197 121.040 119.914 -0.118 0.000 2.295 221 V HA -0.152 3.989 4.120 0.035 0.000 0.246 221 V C 2.781 178.987 176.094 0.186 0.000 1.049 221 V CA 1.548 63.822 62.300 -0.042 0.000 1.024 221 V CB -0.454 31.356 31.823 -0.022 0.000 0.648 221 V HN 0.375 nan 8.190 nan 0.000 0.447 222 I N -0.427 120.307 120.570 0.274 0.000 2.163 222 I HA -0.255 3.936 4.170 0.035 0.000 0.243 222 I C 2.409 178.699 176.117 0.289 0.000 1.085 222 I CA 1.444 62.941 61.300 0.328 0.000 1.347 222 I CB -0.426 37.710 38.000 0.227 0.000 1.044 222 I HN 0.305 nan 8.210 nan 0.000 0.408 223 L N 0.101 121.443 121.223 0.198 0.000 2.046 223 L HA -0.272 4.089 4.340 0.035 0.000 0.208 223 L C 2.443 179.422 176.870 0.180 0.000 1.077 223 L CA 1.894 56.825 54.840 0.152 0.000 0.747 223 L CB -1.027 41.064 42.059 0.054 0.000 0.896 223 L HN 0.248 nan 8.230 nan 0.000 0.432 224 Y N -0.245 120.117 120.300 0.102 0.000 2.128 224 Y HA -0.270 4.310 4.550 0.050 0.000 0.284 224 Y C 2.389 178.392 175.900 0.172 0.000 1.154 224 Y CA 2.216 60.454 58.100 0.231 0.000 1.149 224 Y CB -0.109 38.408 38.460 0.096 0.000 0.976 224 Y HN 0.219 nan 8.280 nan 0.000 0.505 225 I N -0.357 120.436 120.570 0.373 0.000 2.315 225 I HA -0.304 3.886 4.170 0.035 0.000 0.248 225 I C 2.045 178.249 176.117 0.144 0.000 1.117 225 I CA 1.036 62.493 61.300 0.262 0.000 1.404 225 I CB -0.280 37.904 38.000 0.308 0.000 1.071 225 I HN 0.252 nan 8.210 nan 0.000 0.419 226 L N -0.464 120.857 121.223 0.163 0.000 2.217 226 L HA -0.174 4.187 4.340 0.035 0.000 0.211 226 L C 2.218 179.160 176.870 0.120 0.000 1.107 226 L CA 0.664 55.587 54.840 0.139 0.000 0.783 226 L CB -0.231 41.976 42.059 0.246 0.000 0.919 226 L HN 0.246 nan 8.230 nan 0.000 0.442 227 L N -1.140 120.036 121.223 -0.077 0.000 2.202 227 L HA -0.025 4.336 4.340 0.035 0.000 0.205 227 L C 2.558 179.060 176.870 -0.614 0.000 1.083 227 L CA 1.717 56.360 54.840 -0.328 0.000 0.790 227 L CB -0.389 41.415 42.059 -0.425 0.000 0.942 227 L HN 0.282 nan 8.230 nan 0.000 0.452 228 S N -2.668 112.611 115.700 -0.702 0.000 2.514 228 S HA 0.365 4.856 4.470 0.035 0.000 0.223 228 S C 1.621 176.039 174.600 -0.303 0.000 1.046 228 S CA 0.433 58.190 58.200 -0.738 0.000 0.914 228 S CB 0.709 63.314 63.200 -0.991 0.000 0.807 228 S HN 0.397 nan 8.310 nan 0.000 0.497 229 G N 0.525 109.238 108.800 -0.146 0.000 2.217 229 G HA2 -0.237 3.744 3.960 0.035 0.000 0.246 229 G HA3 -0.237 3.744 3.960 0.035 0.000 0.246 229 G C 0.087 174.987 174.900 -0.000 0.000 0.990 229 G CA -0.066 45.001 45.100 -0.055 0.000 0.627 229 G HN 0.759 nan 8.290 nan 0.000 0.522 230 C N 2.964 122.287 119.300 0.040 0.000 2.382 230 C HA 0.716 5.197 4.460 0.035 0.000 0.327 230 C C -1.766 173.310 174.990 0.143 0.000 1.250 230 C CA -1.748 57.317 59.018 0.077 0.000 1.707 230 C CB 1.762 29.567 27.740 0.107 0.000 2.272 230 C HN 0.382 nan 8.230 nan 0.000 0.506 231 P HA 0.163 nan 4.420 nan 0.000 0.271 231 P C -1.996 175.136 177.300 -0.280 0.000 1.216 231 P CA -0.904 62.080 63.100 -0.192 0.000 0.776 231 P CB 0.350 31.786 31.700 -0.441 0.000 0.881 232 P HA -0.023 nan 4.420 nan 0.000 0.223 232 P C -0.266 176.365 177.300 -1.115 0.000 1.151 232 P CA 1.140 63.412 63.100 -1.379 0.000 0.787 232 P CB 0.098 30.451 31.700 -2.246 0.000 0.788 233 F N 0.399 120.251 119.950 -0.164 0.000 2.434 233 F HA 0.372 4.924 4.527 0.041 0.000 0.355 233 F C 0.704 176.549 175.800 0.075 0.000 1.115 233 F CA -0.970 57.011 58.000 -0.031 0.000 1.010 233 F CB 0.896 39.888 39.000 -0.014 0.000 1.234 233 F HN -0.259 nan 8.300 nan 0.000 0.439 234 N N 1.499 120.304 118.700 0.175 0.000 2.518 234 N HA 0.832 5.593 4.740 0.035 0.000 0.284 234 N C -0.286 175.303 175.510 0.132 0.000 1.230 234 N CA -0.646 52.519 53.050 0.192 0.000 0.941 234 N CB 2.191 40.746 38.487 0.113 0.000 1.219 234 N HN 0.806 nan 8.380 nan 0.000 0.560 235 G N -1.727 107.147 108.800 0.123 0.000 2.386 235 G HA2 0.341 4.322 3.960 0.035 0.000 0.302 235 G HA3 0.341 4.322 3.960 0.035 0.000 0.302 235 G C -0.134 174.803 174.900 0.062 0.000 1.629 235 G CA -0.038 45.096 45.100 0.056 0.000 0.917 235 G HN 0.537 nan 8.290 nan 0.000 0.676 236 A N 0.417 123.267 122.820 0.050 0.000 2.119 236 A HA 0.380 4.721 4.320 0.035 0.000 0.217 236 A C 1.077 178.682 177.584 0.035 0.000 1.153 236 A CA 1.884 53.951 52.037 0.051 0.000 0.692 236 A CB -0.518 18.510 19.000 0.046 0.000 0.799 236 A HN 1.750 nan 8.150 nan 0.000 0.458 237 N N -2.993 115.717 118.700 0.017 0.000 2.732 237 N HA 0.381 5.142 4.740 0.035 0.000 0.259 237 N C 0.010 175.497 175.510 -0.038 0.000 1.402 237 N CA -0.178 52.875 53.050 0.005 0.000 0.829 237 N CB 0.518 39.029 38.487 0.041 0.000 1.495 237 N HN -0.096 nan 8.380 nan 0.000 0.511 238 E N -0.062 120.111 120.200 -0.044 0.000 2.086 238 E HA -0.337 4.034 4.350 0.035 0.000 0.205 238 E C 1.389 177.965 176.600 -0.039 0.000 1.027 238 E CA 2.076 58.432 56.400 -0.073 0.000 0.830 238 E CB -0.982 28.697 29.700 -0.035 0.000 0.751 238 E HN 0.643 nan 8.360 nan 0.000 0.456 239 Y N 1.802 122.058 120.300 -0.073 0.000 2.128 239 Y HA -0.240 4.332 4.550 0.036 0.000 0.284 239 Y C 1.623 177.493 175.900 -0.050 0.000 1.154 239 Y CA 2.078 60.144 58.100 -0.056 0.000 1.149 239 Y CB -0.152 38.286 38.460 -0.038 0.000 0.976 239 Y HN -0.065 nan 8.280 nan 0.000 0.505 240 D N 0.468 120.780 120.400 -0.148 0.000 2.149 240 D HA -0.195 4.466 4.640 0.035 0.000 0.198 240 D C 2.151 178.344 176.300 -0.178 0.000 0.990 240 D CA 1.919 55.807 54.000 -0.187 0.000 0.839 240 D CB -0.258 40.527 40.800 -0.025 0.000 0.948 240 D HN 0.506 nan 8.370 nan 0.000 0.460 241 I N 0.305 120.778 120.570 -0.162 0.000 2.233 241 I HA -0.187 4.004 4.170 0.035 0.000 0.243 241 I C 2.415 178.428 176.117 -0.173 0.000 1.093 241 I CA 0.556 61.762 61.300 -0.156 0.000 1.380 241 I CB -0.145 37.656 38.000 -0.331 0.000 1.067 241 I HN -0.067 nan 8.210 nan 0.000 0.413 242 L N 0.252 121.343 121.223 -0.220 0.000 2.083 242 L HA -0.222 4.139 4.340 0.035 0.000 0.209 242 L C 2.829 179.548 176.870 -0.251 0.000 1.083 242 L CA 1.155 55.862 54.840 -0.222 0.000 0.752 242 L CB -0.639 41.319 42.059 -0.169 0.000 0.899 242 L HN 0.064 nan 8.230 nan 0.000 0.433 243 K N -0.443 119.751 120.400 -0.343 0.000 2.057 243 K HA -0.115 4.226 4.320 0.035 0.000 0.207 243 K C 2.154 178.654 176.600 -0.166 0.000 1.049 243 K CA 0.982 57.082 56.287 -0.311 0.000 0.931 243 K CB -0.229 31.984 32.500 -0.479 0.000 0.714 243 K HN 0.257 nan 8.250 nan 0.000 0.440 244 K N 0.315 120.648 120.400 -0.111 0.000 2.057 244 K HA -0.006 4.335 4.320 0.035 0.000 0.207 244 K C 2.179 178.723 176.600 -0.093 0.000 1.049 244 K CA 1.213 57.521 56.287 0.035 0.000 0.931 244 K CB -0.706 31.903 32.500 0.181 0.000 0.714 244 K HN 0.137 nan 8.250 nan 0.000 0.440 245 V N 1.620 121.329 119.914 -0.342 0.000 2.287 245 V HA -0.258 3.883 4.120 0.035 0.000 0.248 245 V C 2.508 178.343 176.094 -0.432 0.000 1.053 245 V CA 2.188 64.055 62.300 -0.721 0.000 1.027 245 V CB -0.452 31.096 31.823 -0.458 0.000 0.646 245 V HN 0.356 nan 8.190 nan 0.000 0.447 246 E N 0.954 121.010 120.200 -0.239 0.000 2.085 246 E HA -0.199 4.172 4.350 0.035 0.000 0.194 246 E C 2.231 178.882 176.600 0.085 0.000 0.994 246 E CA 1.935 58.285 56.400 -0.083 0.000 0.801 246 E CB -0.268 29.392 29.700 -0.068 0.000 0.743 246 E HN 0.409 nan 8.360 nan 0.000 0.453 247 K N -1.218 119.186 120.400 0.008 0.000 2.211 247 K HA 0.083 4.424 4.320 0.035 0.000 0.203 247 K C 1.791 178.401 176.600 0.018 0.000 1.050 247 K CA 0.761 57.044 56.287 -0.007 0.000 0.945 247 K CB -1.123 31.378 32.500 0.002 0.000 0.732 247 K HN 0.577 nan 8.250 nan 0.000 0.451 248 G N 0.680 109.590 108.800 0.185 0.000 2.168 248 G HA2 -0.284 3.697 3.960 0.035 0.000 0.263 248 G HA3 -0.284 3.697 3.960 0.035 0.000 0.263 248 G C 0.098 175.347 174.900 0.581 0.000 0.977 248 G CA 0.588 45.970 45.100 0.471 0.000 0.659 248 G HN 0.353 nan 8.290 nan 0.000 0.533 249 K N 0.164 120.808 120.400 0.406 0.000 2.201 249 K HA 0.583 4.924 4.320 0.035 0.000 0.278 249 K C -0.068 176.708 176.600 0.293 0.000 1.027 249 K CA -0.386 56.053 56.287 0.253 0.000 0.909 249 K CB 1.099 33.636 32.500 0.061 0.000 1.062 249 K HN 0.640 nan 8.250 nan 0.000 0.465 250 Y N -1.789 118.439 120.300 -0.121 0.000 2.615 250 Y HA 0.622 5.191 4.550 0.032 0.000 0.341 250 Y C -0.398 175.262 175.900 -0.399 0.000 1.089 250 Y CA -1.138 56.738 58.100 -0.373 0.000 1.049 250 Y CB 1.445 39.482 38.460 -0.706 0.000 1.296 250 Y HN 0.531 nan 8.280 nan 0.000 0.470 251 T N -1.840 112.485 114.554 -0.380 0.000 2.887 251 T HA 0.554 4.925 4.350 0.035 0.000 0.292 251 T C -1.085 173.321 174.700 -0.490 0.000 1.087 251 T CA -0.743 61.070 62.100 -0.478 0.000 1.009 251 T CB 1.502 70.246 68.868 -0.207 0.000 1.203 251 T HN 0.682 nan 8.240 nan 0.000 0.518 252 F N -0.159 119.581 119.950 -0.350 0.000 2.855 252 F HA 0.432 4.982 4.527 0.037 0.000 0.317 252 F C 2.145 177.861 175.800 -0.140 0.000 1.169 252 F CA -0.550 57.063 58.000 -0.644 0.000 1.299 252 F CB 0.086 38.649 39.000 -0.729 0.000 0.962 252 F HN 0.874 nan 8.300 nan 0.000 0.506 253 E N 0.867 121.136 120.200 0.115 0.000 2.158 253 E HA 0.050 4.421 4.350 0.035 0.000 0.191 253 E C 0.898 177.619 176.600 0.202 0.000 0.982 253 E CA 0.400 56.877 56.400 0.129 0.000 0.823 253 E CB -0.173 29.563 29.700 0.059 0.000 0.766 253 E HN 0.390 nan 8.360 nan 0.000 0.468 254 L N 1.183 122.595 121.223 0.315 0.000 2.525 254 L HA 0.053 4.414 4.340 0.035 0.000 0.278 254 L C -1.124 175.863 176.870 0.196 0.000 1.218 254 L CA -1.078 53.910 54.840 0.247 0.000 0.878 254 L CB 0.985 43.192 42.059 0.248 0.000 1.127 254 L HN 0.176 nan 8.230 nan 0.000 0.492 255 P HA -0.247 nan 4.420 nan 0.000 0.217 255 P C 1.122 178.426 177.300 0.006 0.000 1.148 255 P CA 1.122 64.252 63.100 0.050 0.000 0.834 255 P CB 0.248 31.960 31.700 0.020 0.000 0.783 256 Q N -1.378 118.372 119.800 -0.084 0.000 2.364 256 Q HA -0.132 4.229 4.340 0.035 0.000 0.209 256 Q C 1.746 177.570 176.000 -0.294 0.000 0.977 256 Q CA 1.450 57.116 55.803 -0.228 0.000 0.885 256 Q CB -0.948 27.570 28.738 -0.366 0.000 0.941 256 Q HN 0.377 nan 8.270 nan 0.000 0.464 257 W N -0.702 120.554 121.300 -0.074 0.000 2.678 257 W HA 0.021 4.753 4.660 0.121 0.000 0.256 257 W C 1.743 178.196 176.519 -0.110 0.000 1.280 257 W CA 0.113 57.385 57.345 -0.122 0.000 1.345 257 W CB 0.315 29.730 29.460 -0.075 0.000 1.118 257 W HN 0.010 nan 8.180 nan 0.000 0.629 258 K N 0.620 121.090 120.400 0.115 0.000 2.148 258 K HA -0.112 4.229 4.320 0.035 0.000 0.204 258 K C 1.630 178.246 176.600 0.026 0.000 1.050 258 K CA 1.191 57.516 56.287 0.063 0.000 0.942 258 K CB -0.127 32.400 32.500 0.046 0.000 0.724 258 K HN 0.016 nan 8.250 nan 0.000 0.446 259 K N 0.048 120.445 120.400 -0.005 0.000 2.167 259 K HA 0.038 4.379 4.320 0.035 0.000 0.203 259 K C 0.129 176.721 176.600 -0.014 0.000 1.052 259 K CA 0.296 56.572 56.287 -0.018 0.000 0.956 259 K CB 0.198 32.668 32.500 -0.049 0.000 0.735 259 K HN -0.121 nan 8.250 nan 0.000 0.451 260 V N 3.120 123.017 119.914 -0.027 0.000 2.655 260 V HA -0.047 4.094 4.120 0.035 0.000 0.300 260 V C 0.603 176.694 176.094 -0.005 0.000 1.044 260 V CA -0.457 61.826 62.300 -0.028 0.000 1.095 260 V CB 0.994 32.810 31.823 -0.012 0.000 0.952 260 V HN 0.334 nan 8.190 nan 0.000 0.485 261 S N 2.796 118.507 115.700 0.019 0.000 2.573 261 S HA 0.070 4.561 4.470 0.035 0.000 0.277 261 S C 0.904 175.484 174.600 -0.034 0.000 1.346 261 S CA -0.118 58.118 58.200 0.060 0.000 1.034 261 S CB 0.932 64.265 63.200 0.222 0.000 0.879 261 S HN 0.767 nan 8.310 nan 0.000 0.528 262 E N 1.556 121.753 120.200 -0.004 0.000 2.204 262 E HA -0.093 4.278 4.350 0.035 0.000 0.194 262 E C 2.118 178.700 176.600 -0.030 0.000 0.989 262 E CA 1.498 57.872 56.400 -0.044 0.000 0.824 262 E CB -0.458 29.242 29.700 -0.001 0.000 0.756 262 E HN 0.836 nan 8.360 nan 0.000 0.477 263 S N -0.257 115.482 115.700 0.065 0.000 2.368 263 S HA -0.100 4.391 4.470 0.035 0.000 0.224 263 S C 2.241 176.828 174.600 -0.022 0.000 1.029 263 S CA 0.944 59.251 58.200 0.179 0.000 0.988 263 S CB -0.463 62.963 63.200 0.376 0.000 0.838 263 S HN 0.310 nan 8.310 nan 0.000 0.462 264 A N 2.544 125.101 122.820 -0.439 0.000 1.873 264 A HA -0.029 4.312 4.320 0.035 0.000 0.215 264 A C 2.258 179.449 177.584 -0.654 0.000 1.186 264 A CA 1.485 52.861 52.037 -1.102 0.000 0.616 264 A CB -0.584 17.630 19.000 -1.309 0.000 0.823 264 A HN 0.576 nan 8.150 nan 0.000 0.442 265 K N -0.427 119.667 120.400 -0.509 0.000 2.097 265 K HA -0.127 4.214 4.320 0.035 0.000 0.206 265 K C 1.998 178.461 176.600 -0.228 0.000 1.049 265 K CA 1.547 57.473 56.287 -0.602 0.000 0.933 265 K CB -0.590 31.448 32.500 -0.770 0.000 0.717 265 K HN 0.654 nan 8.250 nan 0.000 0.442 266 D N 1.504 121.829 120.400 -0.125 0.000 2.117 266 D HA -0.125 4.536 4.640 0.035 0.000 0.197 266 D C 1.878 178.170 176.300 -0.012 0.000 0.987 266 D CA 1.118 55.132 54.000 0.024 0.000 0.829 266 D CB -0.433 40.450 40.800 0.138 0.000 0.961 266 D HN 0.034 nan 8.370 nan 0.000 0.460 267 L N -0.055 121.020 121.223 -0.247 0.000 2.056 267 L HA 0.062 4.423 4.340 0.035 0.000 0.207 267 L C 2.429 179.178 176.870 -0.201 0.000 1.078 267 L CA 1.374 55.952 54.840 -0.436 0.000 0.749 267 L CB -0.432 41.156 42.059 -0.785 0.000 0.901 267 L HN 0.389 nan 8.230 nan 0.000 0.433 268 I N -0.852 119.617 120.570 -0.169 0.000 2.226 268 I HA -0.297 3.894 4.170 0.035 0.000 0.245 268 I C 2.693 178.854 176.117 0.073 0.000 1.100 268 I CA 1.193 62.471 61.300 -0.037 0.000 1.374 268 I CB -0.344 37.694 38.000 0.063 0.000 1.057 268 I HN 0.212 nan 8.210 nan 0.000 0.413 269 R N 0.802 121.409 120.500 0.178 0.000 2.083 269 R HA -0.192 4.169 4.340 0.035 0.000 0.237 269 R C 2.312 178.700 176.300 0.147 0.000 1.137 269 R CA 1.630 57.867 56.100 0.228 0.000 0.951 269 R CB -0.140 30.276 30.300 0.194 0.000 0.851 269 R HN 0.298 nan 8.270 nan 0.000 0.434 270 K N -0.328 120.129 120.400 0.095 0.000 2.097 270 K HA -0.085 4.256 4.320 0.035 0.000 0.206 270 K C 2.093 178.745 176.600 0.087 0.000 1.049 270 K CA 1.342 57.687 56.287 0.097 0.000 0.933 270 K CB 0.024 32.583 32.500 0.098 0.000 0.717 270 K HN 0.193 nan 8.250 nan 0.000 0.442 271 M N 0.107 119.727 119.600 0.034 0.000 2.288 271 M HA -0.039 4.462 4.480 0.035 0.000 0.266 271 M C 1.257 177.545 176.300 -0.021 0.000 1.072 271 M CA 1.146 56.455 55.300 0.015 0.000 1.132 271 M CB 0.172 32.748 32.600 -0.041 0.000 1.386 271 M HN 0.087 nan 8.290 nan 0.000 0.432 272 L N 0.501 121.655 121.223 -0.114 0.000 2.783 272 L HA 0.115 4.476 4.340 0.035 0.000 0.236 272 L C -0.027 176.954 176.870 0.184 0.000 1.225 272 L CA -0.359 54.295 54.840 -0.311 0.000 1.026 272 L CB -0.419 41.150 42.059 -0.816 0.000 1.314 272 L HN 0.052 nan 8.230 nan 0.000 0.489 273 T N -0.739 113.977 114.554 0.270 0.000 2.784 273 T HA -0.072 4.299 4.350 0.035 0.000 0.291 273 T C 0.880 175.836 174.700 0.426 0.000 0.942 273 T CA 0.064 62.355 62.100 0.318 0.000 1.161 273 T CB 0.659 69.658 68.868 0.218 0.000 0.885 273 T HN 0.173 nan 8.240 nan 0.000 0.534 274 Y N 4.559 125.058 120.300 0.331 0.000 2.081 274 Y HA -0.132 4.438 4.550 0.034 0.000 0.280 274 Y C 1.260 177.237 175.900 0.128 0.000 1.163 274 Y CA 1.381 59.633 58.100 0.254 0.000 1.135 274 Y CB -0.089 38.480 38.460 0.182 0.000 0.970 274 Y HN 0.385 nan 8.280 nan 0.000 0.498 275 V N 4.325 124.388 119.914 0.249 0.000 2.446 275 V HA -0.018 4.123 4.120 0.035 0.000 0.276 275 V C -1.186 174.953 176.094 0.075 0.000 1.030 275 V CA -0.664 61.716 62.300 0.132 0.000 1.033 275 V CB 0.809 32.726 31.823 0.157 0.000 0.993 275 V HN 0.292 nan 8.190 nan 0.000 0.477 276 P HA -0.114 nan 4.420 nan 0.000 0.218 276 P C 1.550 178.882 177.300 0.054 0.000 1.148 276 P CA 1.222 64.339 63.100 0.028 0.000 0.822 276 P CB 0.272 31.967 31.700 -0.009 0.000 0.784 277 S N 0.105 115.834 115.700 0.048 0.000 2.368 277 S HA -0.105 4.386 4.470 0.035 0.000 0.225 277 S C 1.987 176.625 174.600 0.064 0.000 1.030 277 S CA 1.317 59.546 58.200 0.047 0.000 0.999 277 S CB -0.801 62.423 63.200 0.040 0.000 0.844 277 S HN 0.063 nan 8.310 nan 0.000 0.459 278 M N 0.723 120.371 119.600 0.080 0.000 2.419 278 M HA 0.180 4.681 4.480 0.035 0.000 0.264 278 M C 1.058 177.423 176.300 0.108 0.000 1.082 278 M CA 0.425 55.781 55.300 0.092 0.000 1.119 278 M CB -1.067 31.595 32.600 0.103 0.000 1.398 278 M HN 0.204 nan 8.290 nan 0.000 0.453 279 R N 2.077 122.650 120.500 0.121 0.000 2.570 279 R HA 0.163 4.524 4.340 0.035 0.000 0.277 279 R C -0.031 176.344 176.300 0.125 0.000 1.039 279 R CA -0.123 56.062 56.100 0.141 0.000 1.065 279 R CB 0.383 30.781 30.300 0.164 0.000 0.964 279 R HN 0.295 nan 8.270 nan 0.000 0.428 280 I N 1.779 122.426 120.570 0.128 0.000 2.638 280 I HA 0.175 4.366 4.170 0.035 0.000 0.286 280 I C 0.371 176.568 176.117 0.133 0.000 1.088 280 I CA -0.373 61.000 61.300 0.122 0.000 1.397 280 I CB 1.376 39.450 38.000 0.123 0.000 1.414 280 I HN 0.677 nan 8.210 nan 0.000 0.566 281 S N 4.722 120.501 115.700 0.131 0.000 2.608 281 S HA 0.413 4.904 4.470 0.035 0.000 0.261 281 S C 1.244 175.942 174.600 0.164 0.000 1.314 281 S CA -0.188 58.105 58.200 0.155 0.000 0.992 281 S CB 1.352 64.634 63.200 0.136 0.000 0.935 281 S HN 1.006 nan 8.310 nan 0.000 0.564 282 A N 1.389 124.329 122.820 0.199 0.000 1.902 282 A HA -0.064 4.277 4.320 0.035 0.000 0.217 282 A C 2.345 179.999 177.584 0.116 0.000 1.181 282 A CA 1.100 53.220 52.037 0.139 0.000 0.623 282 A CB -0.778 18.264 19.000 0.070 0.000 0.818 282 A HN 0.790 nan 8.150 nan 0.000 0.443 283 R N 0.218 120.791 120.500 0.122 0.000 2.081 283 R HA -0.138 4.223 4.340 0.035 0.000 0.235 283 R C 1.205 177.570 176.300 0.108 0.000 1.131 283 R CA 1.920 58.082 56.100 0.103 0.000 0.960 283 R CB -0.571 29.786 30.300 0.095 0.000 0.856 283 R HN 0.568 nan 8.270 nan 0.000 0.436 284 D N -0.204 120.266 120.400 0.116 0.000 2.194 284 D HA -0.051 4.610 4.640 0.035 0.000 0.204 284 D C 1.666 178.060 176.300 0.156 0.000 0.964 284 D CA 1.068 55.143 54.000 0.125 0.000 0.846 284 D CB -0.125 40.746 40.800 0.118 0.000 0.962 284 D HN 0.234 nan 8.370 nan 0.000 0.490 285 A N 1.043 123.952 122.820 0.147 0.000 1.930 285 A HA -0.098 4.243 4.320 0.035 0.000 0.217 285 A C 2.123 179.808 177.584 0.168 0.000 1.175 285 A CA 0.710 52.835 52.037 0.147 0.000 0.627 285 A CB -0.572 18.497 19.000 0.115 0.000 0.815 285 A HN 0.209 nan 8.150 nan 0.000 0.443 286 L N -0.154 121.157 121.223 0.146 0.000 2.275 286 L HA 0.008 4.369 4.340 0.035 0.000 0.215 286 L C -0.042 176.918 176.870 0.150 0.000 1.119 286 L CA 1.406 56.329 54.840 0.139 0.000 0.790 286 L CB -0.130 41.994 42.059 0.108 0.000 0.919 286 L HN 0.267 nan 8.230 nan 0.000 0.443 287 D N -0.105 120.388 120.400 0.156 0.000 2.622 287 D HA 0.126 4.787 4.640 0.035 0.000 0.262 287 D C -0.568 175.843 176.300 0.185 0.000 1.189 287 D CA 0.046 54.130 54.000 0.140 0.000 0.985 287 D CB 0.031 40.892 40.800 0.101 0.000 0.994 287 D HN 0.321 nan 8.370 nan 0.000 0.513 288 H N 0.851 119.992 119.070 0.118 0.000 2.747 288 H HA 0.090 4.667 4.556 0.036 0.000 0.371 288 H C 0.793 176.214 175.328 0.155 0.000 1.161 288 H CA -0.401 55.733 56.048 0.143 0.000 1.167 288 H CB 2.378 32.251 29.762 0.185 0.000 1.732 288 H HN 0.143 nan 8.280 nan 0.000 0.544 289 E N 2.763 122.865 120.200 -0.164 0.000 2.097 289 E HA -0.217 4.154 4.350 0.035 0.000 0.196 289 E C 1.385 178.157 176.600 0.286 0.000 1.000 289 E CA 1.588 58.002 56.400 0.024 0.000 0.804 289 E CB 0.003 29.659 29.700 -0.072 0.000 0.740 289 E HN 0.631 nan 8.360 nan 0.000 0.454 290 W N 1.072 122.614 121.300 0.404 0.000 2.378 290 W HA -0.177 4.487 4.660 0.007 0.000 0.313 290 W C 2.014 178.707 176.519 0.290 0.000 1.197 290 W CA 1.235 58.802 57.345 0.370 0.000 1.304 290 W CB -0.253 29.362 29.460 0.258 0.000 1.148 290 W HN 0.082 nan 8.180 nan 0.000 0.494 291 I N 0.705 121.487 120.570 0.354 0.000 2.163 291 I HA -0.322 3.869 4.170 0.035 0.000 0.243 291 I C 2.668 178.804 176.117 0.032 0.000 1.085 291 I CA 2.283 63.656 61.300 0.121 0.000 1.347 291 I CB -2.059 36.069 38.000 0.214 0.000 1.044 291 I HN 0.340 nan 8.210 nan 0.000 0.408 292 Q N 0.555 120.403 119.800 0.079 0.000 2.020 292 Q HA -0.203 4.158 4.340 0.035 0.000 0.202 292 Q C 2.338 178.323 176.000 -0.025 0.000 0.982 292 Q CA 2.706 58.526 55.803 0.028 0.000 0.838 292 Q CB -1.820 26.942 28.738 0.039 0.000 0.899 292 Q HN 0.649 nan 8.270 nan 0.000 0.423 293 T N -1.601 112.935 114.554 -0.030 0.000 2.904 293 T HA 0.015 4.386 4.350 0.035 0.000 0.267 293 T C 1.582 176.131 174.700 -0.251 0.000 1.059 293 T CA 1.240 63.266 62.100 -0.124 0.000 1.137 293 T CB -0.261 68.538 68.868 -0.115 0.000 0.879 293 T HN 0.550 nan 8.240 nan 0.000 0.467 294 Y N 1.453 121.563 120.300 -0.318 0.000 2.495 294 Y HA 0.412 4.986 4.550 0.041 0.000 0.293 294 Y C 2.000 177.698 175.900 -0.337 0.000 1.186 294 Y CA 0.372 58.214 58.100 -0.429 0.000 1.266 294 Y CB -0.118 37.828 38.460 -0.856 0.000 1.101 294 Y HN 0.513 nan 8.280 nan 0.000 0.517 295 T N -1.630 112.850 114.554 -0.123 0.000 1.832 295 T HA 0.735 5.106 4.350 0.035 0.000 0.171 295 T C 0.457 175.110 174.700 -0.079 0.000 0.718 295 T CA 0.311 62.355 62.100 -0.094 0.000 0.980 295 T CB -0.028 68.797 68.868 -0.071 0.000 3.173 295 T HN -0.115 nan 8.240 nan 0.000 0.399 296 K N 0.000 120.367 120.400 -0.055 0.000 2.780 296 K HA 0.000 4.341 4.320 0.035 0.000 0.191 296 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 296 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 296 K HN 0.000 nan 8.250 nan 0.000 0.543