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 3ldl_1_B DATA FIRST_RESID 26 DATA SEQUENCE DVGTVVGIDL GTTYSCVGVF KNGRVEIIAN DQGNRITPSY VAFTPEGERL DATA SEQUENCE IGDAAKNQLT SNPENTVFDA KRLIGRTWND PSVQQDIKFL PFKVVEKKTK DATA SEQUENCE PYIQVDIGGG QTKTFAPEEI SAMVLTKMKE TAEAYLGKKV THAVVTVPAY DATA SEQUENCE FNDAQRQATK DAGTIAGLNV MRIINEPTAA AIAYGLDKRE GEKNILVFDL DATA SEQUENCE GGGTFDVSLL TIDNGVFEVV ATNGDTHLGG EDFDQRVMEH FIKLYKKKTG DATA SEQUENCE KDVRKDNRAV QKLRREVEKA KRALSSQHQA RIEIESFYEG EDFSETLTRA DATA SEQUENCE KFEELNMDLF RSTMKPVQKV LEDSDLKKSD IDEIVLVGGS TRIPKIQQLV DATA SEQUENCE KEFFNGKEPS RGINPDEAVA YGAAVQAGVL S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.188 176.300 -0.187 0.000 2.045 26 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 26 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 27 V N -2.455 117.257 119.914 -0.338 0.000 2.720 27 V HA 0.392 4.511 4.120 -0.002 0.000 0.256 27 V C 2.119 178.014 176.094 -0.331 0.000 1.082 27 V CA 2.001 63.886 62.300 -0.691 0.000 1.101 27 V CB -0.966 30.489 31.823 -0.613 0.000 0.693 27 V HN 2.053 nan 8.190 nan 0.000 0.479 28 G N 0.367 109.073 108.800 -0.156 0.000 2.547 28 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.271 28 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.271 28 G C -0.028 174.849 174.900 -0.039 0.000 1.209 28 G CA 0.149 45.211 45.100 -0.064 0.000 0.959 28 G HN 0.894 nan 8.290 nan 0.000 0.563 29 T N 1.233 115.789 114.554 0.003 0.000 2.747 29 T HA 0.479 4.828 4.350 -0.002 0.000 0.301 29 T C 0.553 175.276 174.700 0.038 0.000 0.952 29 T CA 0.440 62.556 62.100 0.027 0.000 0.983 29 T CB 1.089 69.985 68.868 0.048 0.000 0.930 29 T HN 1.545 nan 8.240 nan 0.000 0.494 30 V N 5.944 125.877 119.914 0.032 0.000 2.686 30 V HA 0.567 4.686 4.120 -0.002 0.000 0.295 30 V C 0.293 176.414 176.094 0.044 0.000 1.055 30 V CA -0.396 61.937 62.300 0.054 0.000 1.050 30 V CB 0.725 32.581 31.823 0.055 0.000 0.984 30 V HN 0.682 nan 8.190 nan 0.000 0.482 31 V N 4.124 124.063 119.914 0.042 0.000 2.834 31 V HA 0.963 5.082 4.120 -0.002 0.000 0.313 31 V C 0.470 176.567 176.094 0.005 0.000 1.060 31 V CA 0.003 62.314 62.300 0.018 0.000 0.989 31 V CB 1.284 33.113 31.823 0.011 0.000 1.041 31 V HN 1.242 nan 8.190 nan 0.000 0.459 32 G N 3.046 111.838 108.800 -0.013 0.000 2.370 32 G HA2 0.696 4.655 3.960 -0.002 0.000 0.317 32 G HA3 0.696 4.655 3.960 -0.002 0.000 0.317 32 G C -0.900 173.985 174.900 -0.024 0.000 1.162 32 G CA -0.657 44.431 45.100 -0.020 0.000 0.922 32 G HN 0.789 nan 8.290 nan 0.000 0.454 33 I N 1.951 122.508 120.570 -0.022 0.000 2.466 33 I HA 0.211 4.380 4.170 -0.002 0.000 0.289 33 I C -1.170 174.930 176.117 -0.029 0.000 1.026 33 I CA -0.880 60.407 61.300 -0.023 0.000 1.078 33 I CB 2.475 40.464 38.000 -0.019 0.000 1.249 33 I HN 0.376 nan 8.210 nan 0.000 0.429 34 D N 6.966 127.352 120.400 -0.024 0.000 2.313 34 D HA 0.269 4.908 4.640 -0.002 0.000 0.239 34 D C -1.067 175.219 176.300 -0.023 0.000 1.142 34 D CA -0.314 53.668 54.000 -0.030 0.000 0.847 34 D CB 1.347 42.138 40.800 -0.015 0.000 1.082 34 D HN 0.221 nan 8.370 nan 0.000 0.480 35 L N 5.049 126.247 121.223 -0.042 0.000 2.297 35 L HA 0.643 4.982 4.340 -0.002 0.000 0.277 35 L C 0.180 177.030 176.870 -0.035 0.000 1.040 35 L CA -0.328 54.495 54.840 -0.029 0.000 0.867 35 L CB 0.804 42.846 42.059 -0.029 0.000 1.244 35 L HN 0.434 nan 8.230 nan 0.000 0.433 36 G N 2.036 110.835 108.800 -0.001 0.000 2.462 36 G HA2 0.401 4.360 3.960 -0.002 0.000 0.319 36 G HA3 0.401 4.360 3.960 -0.002 0.000 0.319 36 G C 0.480 175.397 174.900 0.029 0.000 1.171 36 G CA 0.077 45.186 45.100 0.014 0.000 0.920 36 G HN 0.573 nan 8.290 nan 0.000 0.499 37 T N -0.153 114.426 114.554 0.043 0.000 2.777 37 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 37 T C 2.594 177.330 174.700 0.060 0.000 1.040 37 T CA 2.242 64.378 62.100 0.062 0.000 1.141 37 T CB -0.260 68.651 68.868 0.072 0.000 0.868 37 T HN 0.704 nan 8.240 nan 0.000 0.444 38 T N -1.933 112.659 114.554 0.064 0.000 3.056 38 T HA 0.235 4.584 4.350 -0.002 0.000 0.241 38 T C 0.054 174.625 174.700 -0.214 0.000 1.006 38 T CA -0.174 61.924 62.100 -0.003 0.000 1.115 38 T CB -0.063 68.869 68.868 0.106 0.000 0.939 38 T HN 0.304 nan 8.240 nan 0.000 0.462 39 Y N 1.090 121.428 120.300 0.065 0.000 2.457 39 Y HA 0.676 5.226 4.550 -0.001 0.000 0.343 39 Y C -0.322 175.590 175.900 0.021 0.000 0.994 39 Y CA -0.999 57.127 58.100 0.043 0.000 1.031 39 Y CB 2.609 41.086 38.460 0.027 0.000 1.246 39 Y HN 0.076 nan 8.280 nan 0.000 0.449 40 S N 1.371 117.162 115.700 0.152 0.000 2.607 40 S HA 0.726 5.195 4.470 -0.002 0.000 0.303 40 S C -1.337 173.306 174.600 0.071 0.000 1.086 40 S CA -0.715 57.532 58.200 0.078 0.000 0.995 40 S CB 2.006 65.226 63.200 0.034 0.000 1.084 40 S HN 0.739 nan 8.310 nan 0.000 0.507 41 C N 1.970 121.291 119.300 0.033 0.000 2.782 41 C HA 0.816 5.276 4.460 -0.002 0.000 0.328 41 C C -0.861 174.124 174.990 -0.009 0.000 1.145 41 C CA -0.311 58.716 59.018 0.015 0.000 1.358 41 C CB 0.649 28.400 27.740 0.017 0.000 1.841 41 C HN 0.772 nan 8.230 nan 0.000 0.477 42 V N 5.352 125.248 119.914 -0.029 0.000 2.656 42 V HA 0.966 5.085 4.120 -0.002 0.000 0.307 42 V C 0.156 176.201 176.094 -0.082 0.000 1.051 42 V CA 0.730 63.002 62.300 -0.047 0.000 0.893 42 V CB 1.757 33.555 31.823 -0.043 0.000 0.999 42 V HN 1.288 nan 8.190 nan 0.000 0.426 43 G N 3.683 112.435 108.800 -0.081 0.000 2.533 43 G HA2 0.717 4.676 3.960 -0.002 0.000 0.304 43 G HA3 0.717 4.676 3.960 -0.002 0.000 0.304 43 G C -1.779 173.061 174.900 -0.100 0.000 1.263 43 G CA -0.587 44.443 45.100 -0.117 0.000 0.964 43 G HN 1.020 nan 8.290 nan 0.000 0.479 44 V N 0.432 120.274 119.914 -0.120 0.000 3.007 44 V HA 0.724 4.843 4.120 -0.002 0.000 0.311 44 V C -1.658 174.428 176.094 -0.013 0.000 1.120 44 V CA -1.012 61.263 62.300 -0.042 0.000 0.980 44 V CB 2.271 34.079 31.823 -0.024 0.000 1.033 44 V HN 0.695 nan 8.190 nan 0.000 0.429 45 F N 5.236 125.131 119.950 -0.092 0.000 2.334 45 F HA 0.632 5.157 4.527 -0.002 0.000 0.367 45 F C 0.004 175.782 175.800 -0.036 0.000 1.115 45 F CA -0.101 57.845 58.000 -0.090 0.000 1.116 45 F CB 0.504 39.452 39.000 -0.087 0.000 1.230 45 F HN 0.360 nan 8.300 nan 0.000 0.484 46 K N 3.985 124.182 120.400 -0.338 0.000 2.426 46 K HA 0.289 4.608 4.320 -0.002 0.000 0.251 46 K C -0.295 176.134 176.600 -0.285 0.000 0.941 46 K CA -0.820 55.362 56.287 -0.175 0.000 0.808 46 K CB 1.355 33.841 32.500 -0.025 0.000 1.265 46 K HN 0.581 nan 8.250 nan 0.000 0.432 47 N N 1.606 120.220 118.700 -0.143 0.000 2.698 47 N HA -0.231 4.508 4.740 -0.002 0.000 0.258 47 N C 0.369 175.766 175.510 -0.189 0.000 0.978 47 N CA 1.646 54.625 53.050 -0.119 0.000 0.777 47 N CB -1.137 37.298 38.487 -0.086 0.000 0.907 47 N HN 1.027 nan 8.380 nan 0.000 0.543 48 G N -1.401 107.242 108.800 -0.262 0.000 2.141 48 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.242 48 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.242 48 G C 0.060 174.616 174.900 -0.572 0.000 0.982 48 G CA 0.445 45.407 45.100 -0.229 0.000 0.662 48 G HN 0.710 nan 8.290 nan 0.000 0.527 49 R N -1.023 118.740 120.500 -1.229 0.000 2.629 49 R HA 0.475 4.815 4.340 -0.002 0.000 0.266 49 R C -0.554 175.184 176.300 -0.938 0.000 1.051 49 R CA -0.703 54.886 56.100 -0.851 0.000 0.895 49 R CB 1.747 31.825 30.300 -0.370 0.000 1.246 49 R HN 0.144 nan 8.270 nan 0.000 0.459 50 V N 3.443 123.051 119.914 -0.511 0.000 2.508 50 V HA 0.165 4.284 4.120 -0.002 0.000 0.281 50 V C -0.090 175.802 176.094 -0.337 0.000 1.041 50 V CA 0.163 62.195 62.300 -0.448 0.000 1.016 50 V CB 1.200 32.466 31.823 -0.930 0.000 0.984 50 V HN 0.544 nan 8.190 nan 0.000 0.478 51 E N 4.642 124.684 120.200 -0.264 0.000 2.165 51 E HA 0.432 4.781 4.350 -0.002 0.000 0.266 51 E C -0.698 175.758 176.600 -0.240 0.000 0.889 51 E CA -0.644 55.631 56.400 -0.208 0.000 0.756 51 E CB 2.049 31.651 29.700 -0.162 0.000 1.131 51 E HN 0.386 nan 8.360 nan 0.000 0.411 52 I N 4.476 124.938 120.570 -0.181 0.000 2.371 52 I HA 0.273 4.442 4.170 -0.002 0.000 0.290 52 I C 0.634 176.618 176.117 -0.222 0.000 1.028 52 I CA -0.456 60.749 61.300 -0.159 0.000 1.345 52 I CB 0.271 38.234 38.000 -0.063 0.000 1.407 52 I HN 0.358 nan 8.210 nan 0.000 0.501 53 I N 5.462 125.873 120.570 -0.266 0.000 2.331 53 I HA 0.374 4.544 4.170 -0.002 0.000 0.292 53 I C 0.754 176.782 176.117 -0.149 0.000 0.998 53 I CA -0.469 60.633 61.300 -0.331 0.000 1.267 53 I CB 1.441 39.186 38.000 -0.425 0.000 1.386 53 I HN 0.619 nan 8.210 nan 0.000 0.476 54 A N 5.571 128.335 122.820 -0.093 0.000 2.371 54 A HA 0.365 4.684 4.320 -0.002 0.000 0.257 54 A C 0.154 177.730 177.584 -0.013 0.000 1.089 54 A CA -0.539 51.478 52.037 -0.034 0.000 0.794 54 A CB 0.201 19.194 19.000 -0.011 0.000 1.029 54 A HN 0.850 nan 8.150 nan 0.000 0.488 55 N N 0.629 119.327 118.700 -0.004 0.000 2.374 55 N HA 0.059 4.798 4.740 -0.002 0.000 0.284 55 N C 0.439 175.955 175.510 0.011 0.000 1.280 55 N CA 0.051 53.104 53.050 0.005 0.000 0.963 55 N CB 0.062 38.552 38.487 0.005 0.000 1.141 55 N HN 0.603 nan 8.380 nan 0.000 0.565 56 D N -1.996 118.409 120.400 0.008 0.000 2.310 56 D HA -0.151 4.489 4.640 -0.002 0.000 0.212 56 D C 0.570 176.872 176.300 0.004 0.000 0.965 56 D CA 1.001 55.005 54.000 0.008 0.000 0.879 56 D CB -0.134 40.668 40.800 0.003 0.000 0.921 56 D HN 0.431 nan 8.370 nan 0.000 0.510 57 Q N -0.457 119.344 119.800 0.002 0.000 2.282 57 Q HA 0.229 4.568 4.340 -0.002 0.000 0.206 57 Q C 1.271 177.271 176.000 -0.001 0.000 0.878 57 Q CA 0.669 56.471 55.803 -0.002 0.000 0.944 57 Q CB 1.041 29.777 28.738 -0.004 0.000 1.100 57 Q HN 0.556 nan 8.270 nan 0.000 0.509 58 G N 1.354 110.155 108.800 0.002 0.000 2.159 58 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.227 58 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.227 58 G C -0.042 174.856 174.900 -0.004 0.000 0.986 58 G CA -0.321 44.780 45.100 0.001 0.000 0.651 58 G HN 0.225 nan 8.290 nan 0.000 0.523 59 N N -0.057 118.641 118.700 -0.002 0.000 2.421 59 N HA 0.475 5.214 4.740 -0.002 0.000 0.285 59 N C 1.112 176.617 175.510 -0.008 0.000 1.027 59 N CA -0.546 52.501 53.050 -0.005 0.000 0.918 59 N CB 1.256 39.748 38.487 0.008 0.000 1.152 59 N HN 0.243 nan 8.380 nan 0.000 0.485 60 R N 0.585 121.073 120.500 -0.019 0.000 2.307 60 R HA 0.163 4.502 4.340 -0.002 0.000 0.199 60 R C 0.656 176.950 176.300 -0.011 0.000 1.000 60 R CA 0.628 56.713 56.100 -0.025 0.000 1.023 60 R CB 0.026 30.307 30.300 -0.032 0.000 0.908 60 R HN 0.575 nan 8.270 nan 0.000 0.473 61 I N -2.622 117.951 120.570 0.004 0.000 2.740 61 I HA 0.461 4.630 4.170 -0.002 0.000 0.303 61 I C -1.085 175.124 176.117 0.154 0.000 1.044 61 I CA -0.476 60.861 61.300 0.062 0.000 1.064 61 I CB 2.452 40.468 38.000 0.027 0.000 1.249 61 I HN -0.257 nan 8.210 nan 0.000 0.433 62 T N 5.941 120.615 114.554 0.200 0.000 2.840 62 T HA 0.469 4.818 4.350 -0.002 0.000 0.287 62 T C -2.697 172.074 174.700 0.118 0.000 0.991 62 T CA -1.049 61.140 62.100 0.149 0.000 0.964 62 T CB 1.679 70.580 68.868 0.055 0.000 0.954 62 T HN 0.508 nan 8.240 nan 0.000 0.438 63 P HA 0.093 nan 4.420 nan 0.000 0.265 63 P C -0.126 177.140 177.300 -0.058 0.000 1.193 63 P CA -0.170 62.717 63.100 -0.354 0.000 0.765 63 P CB 0.411 31.858 31.700 -0.421 0.000 0.823 64 S N 2.086 117.770 115.700 -0.027 0.000 3.456 64 S HA 0.148 4.617 4.470 -0.002 0.000 0.229 64 S C -0.157 174.474 174.600 0.051 0.000 1.416 64 S CA 0.057 58.267 58.200 0.018 0.000 1.197 64 S CB -1.270 61.924 63.200 -0.010 0.000 1.201 64 S HN 0.334 nan 8.310 nan 0.000 0.479 65 Y N 0.338 120.582 120.300 -0.093 0.000 2.387 65 Y HA 0.579 5.128 4.550 -0.002 0.000 0.336 65 Y C 0.177 176.012 175.900 -0.108 0.000 1.067 65 Y CA -1.046 57.023 58.100 -0.051 0.000 1.114 65 Y CB 1.247 39.667 38.460 -0.066 0.000 1.208 65 Y HN -0.010 nan 8.280 nan 0.000 0.458 66 V N 2.188 122.083 119.914 -0.031 0.000 2.735 66 V HA 0.937 5.056 4.120 -0.002 0.000 0.310 66 V C -0.649 175.326 176.094 -0.198 0.000 1.061 66 V CA -0.951 61.236 62.300 -0.188 0.000 0.913 66 V CB 1.603 33.241 31.823 -0.308 0.000 1.005 66 V HN 0.860 nan 8.190 nan 0.000 0.428 67 A N 3.158 125.762 122.820 -0.359 0.000 2.539 67 A HA 0.945 5.264 4.320 -0.002 0.000 0.296 67 A C -1.667 175.599 177.584 -0.529 0.000 1.073 67 A CA -0.432 51.457 52.037 -0.246 0.000 0.700 67 A CB 1.534 20.517 19.000 -0.028 0.000 1.296 67 A HN 0.601 nan 8.150 nan 0.000 0.405 68 F N 1.099 121.069 119.950 0.033 0.000 2.493 68 F HA 0.520 5.046 4.527 -0.001 0.000 0.329 68 F C 1.071 176.896 175.800 0.043 0.000 1.126 68 F CA -0.260 57.762 58.000 0.035 0.000 0.937 68 F CB 2.411 41.441 39.000 0.050 0.000 1.146 68 F HN 0.607 nan 8.300 nan 0.000 0.442 69 T N 0.029 114.690 114.554 0.178 0.000 2.909 69 T HA 0.281 4.630 4.350 -0.002 0.000 0.289 69 T C -2.090 172.690 174.700 0.132 0.000 1.005 69 T CA -1.997 60.176 62.100 0.121 0.000 1.084 69 T CB 1.606 70.517 68.868 0.073 0.000 0.975 69 T HN 0.268 nan 8.240 nan 0.000 0.509 70 P HA -0.111 nan 4.420 nan 0.000 0.221 70 P C 1.378 178.718 177.300 0.067 0.000 1.145 70 P CA 0.752 63.899 63.100 0.078 0.000 0.795 70 P CB 0.048 31.784 31.700 0.061 0.000 0.775 71 E N -1.043 119.196 120.200 0.065 0.000 2.418 71 E HA -0.007 4.343 4.350 -0.002 0.000 0.197 71 E C 1.554 178.194 176.600 0.067 0.000 1.026 71 E CA 1.139 57.572 56.400 0.055 0.000 0.862 71 E CB -1.024 28.703 29.700 0.045 0.000 0.799 71 E HN 0.299 nan 8.360 nan 0.000 0.518 72 G N 1.438 110.296 108.800 0.097 0.000 2.195 72 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.224 72 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.224 72 G C 0.020 175.012 174.900 0.154 0.000 0.990 72 G CA 0.113 45.287 45.100 0.124 0.000 0.639 72 G HN 0.392 nan 8.290 nan 0.000 0.514 73 E N 1.069 121.335 120.200 0.111 0.000 2.324 73 E HA 0.356 4.705 4.350 -0.002 0.000 0.271 73 E C 0.578 177.202 176.600 0.040 0.000 1.028 73 E CA -0.590 55.852 56.400 0.070 0.000 0.890 73 E CB 0.279 29.999 29.700 0.033 0.000 1.004 73 E HN 0.324 nan 8.360 nan 0.000 0.431 74 R N 5.451 125.944 120.500 -0.012 0.000 2.248 74 R HA 0.209 4.548 4.340 -0.002 0.000 0.328 74 R C -0.687 175.483 176.300 -0.217 0.000 1.067 74 R CA -0.303 55.667 56.100 -0.218 0.000 0.924 74 R CB 0.247 30.448 30.300 -0.165 0.000 1.013 74 R HN 0.547 nan 8.270 nan 0.000 0.454 75 L N 6.573 127.625 121.223 -0.284 0.000 2.295 75 L HA 0.534 4.873 4.340 -0.002 0.000 0.285 75 L C -0.249 176.501 176.870 -0.200 0.000 1.035 75 L CA -0.714 54.017 54.840 -0.183 0.000 0.806 75 L CB 1.589 43.574 42.059 -0.122 0.000 1.214 75 L HN 0.509 nan 8.230 nan 0.000 0.426 76 I N 1.803 122.294 120.570 -0.131 0.000 2.545 76 I HA 0.773 4.942 4.170 -0.002 0.000 0.292 76 I C 0.654 176.736 176.117 -0.058 0.000 1.040 76 I CA -0.358 60.880 61.300 -0.103 0.000 1.068 76 I CB 1.884 39.819 38.000 -0.107 0.000 1.251 76 I HN 0.818 nan 8.210 nan 0.000 0.424 77 G N 4.375 113.156 108.800 -0.031 0.000 2.503 77 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.235 77 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.235 77 G C 0.306 175.171 174.900 -0.058 0.000 1.179 77 G CA 0.220 45.303 45.100 -0.027 0.000 0.944 77 G HN 0.558 nan 8.290 nan 0.000 0.580 78 D N 0.774 121.142 120.400 -0.053 0.000 2.097 78 D HA -0.029 4.610 4.640 -0.002 0.000 0.195 78 D C 2.877 179.125 176.300 -0.087 0.000 0.989 78 D CA 2.145 56.101 54.000 -0.074 0.000 0.827 78 D CB -0.585 40.196 40.800 -0.032 0.000 0.966 78 D HN 0.793 nan 8.370 nan 0.000 0.456 79 A N 1.585 124.369 122.820 -0.060 0.000 1.927 79 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 79 A C 2.378 179.925 177.584 -0.061 0.000 1.185 79 A CA 2.680 54.684 52.037 -0.055 0.000 0.639 79 A CB -0.753 18.220 19.000 -0.045 0.000 0.820 79 A HN 0.283 nan 8.150 nan 0.000 0.451 80 A N -0.570 122.213 122.820 -0.061 0.000 1.898 80 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 80 A C 2.143 179.705 177.584 -0.036 0.000 1.181 80 A CA 2.029 54.051 52.037 -0.026 0.000 0.620 80 A CB -0.409 18.596 19.000 0.009 0.000 0.819 80 A HN 0.587 nan 8.150 nan 0.000 0.442 81 K N -0.675 119.589 120.400 -0.227 0.000 2.103 81 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 81 K C 1.322 177.741 176.600 -0.302 0.000 1.052 81 K CA 1.438 57.373 56.287 -0.587 0.000 0.945 81 K CB -0.084 31.839 32.500 -0.961 0.000 0.722 81 K HN 0.397 nan 8.250 nan 0.000 0.443 82 N N 0.996 119.588 118.700 -0.181 0.000 2.415 82 N HA -0.102 4.637 4.740 -0.002 0.000 0.176 82 N C -0.071 175.403 175.510 -0.060 0.000 1.042 82 N CA 0.244 53.228 53.050 -0.110 0.000 0.902 82 N CB 0.047 38.484 38.487 -0.083 0.000 0.986 82 N HN 0.288 nan 8.380 nan 0.000 0.447 83 Q N 1.324 121.099 119.800 -0.043 0.000 2.586 83 Q HA -0.104 4.235 4.340 -0.002 0.000 0.312 83 Q C -0.196 175.805 176.000 0.002 0.000 1.165 83 Q CA 0.263 56.060 55.803 -0.011 0.000 1.065 83 Q CB -0.144 28.597 28.738 0.006 0.000 1.054 83 Q HN 0.291 nan 8.270 nan 0.000 0.408 84 L N 5.321 126.546 121.223 0.003 0.000 2.796 84 L HA 0.175 4.514 4.340 -0.002 0.000 0.235 84 L C -0.679 176.205 176.870 0.023 0.000 1.344 84 L CA 0.097 54.943 54.840 0.009 0.000 1.245 84 L CB 0.179 42.239 42.059 0.002 0.000 1.556 84 L HN 0.548 nan 8.230 nan 0.000 0.423 85 T N -3.294 111.281 114.554 0.035 0.000 3.187 85 T HA 0.263 4.612 4.350 -0.002 0.000 0.328 85 T C -0.265 174.471 174.700 0.060 0.000 0.951 85 T CA -0.480 61.646 62.100 0.043 0.000 1.049 85 T CB 1.301 70.193 68.868 0.040 0.000 1.015 85 T HN -0.053 nan 8.240 nan 0.000 0.461 86 S N 4.130 119.866 115.700 0.061 0.000 2.461 86 S HA 0.427 4.896 4.470 -0.002 0.000 0.322 86 S C 0.060 174.706 174.600 0.077 0.000 1.063 86 S CA -0.906 57.340 58.200 0.078 0.000 1.120 86 S CB 0.106 63.356 63.200 0.082 0.000 0.968 86 S HN 0.783 nan 8.310 nan 0.000 0.467 87 N N 4.098 122.851 118.700 0.088 0.000 2.457 87 N HA 0.309 5.048 4.740 -0.002 0.000 0.250 87 N C -2.823 172.767 175.510 0.132 0.000 0.982 87 N CA -1.783 51.325 53.050 0.098 0.000 0.941 87 N CB 1.547 40.087 38.487 0.088 0.000 1.120 87 N HN 0.166 nan 8.380 nan 0.000 0.505 88 P HA 0.099 nan 4.420 nan 0.000 0.249 88 P C 0.120 177.572 177.300 0.252 0.000 1.241 88 P CA 0.482 63.708 63.100 0.210 0.000 0.781 88 P CB 0.340 32.171 31.700 0.218 0.000 1.088 89 E N -0.472 119.849 120.200 0.203 0.000 2.358 89 E HA -0.028 4.322 4.350 -0.002 0.000 0.195 89 E C 0.965 177.706 176.600 0.235 0.000 1.010 89 E CA 0.675 57.207 56.400 0.220 0.000 0.856 89 E CB -0.702 29.089 29.700 0.153 0.000 0.795 89 E HN 0.406 nan 8.360 nan 0.000 0.504 90 N N 0.202 119.035 118.700 0.222 0.000 2.235 90 N HA 0.017 4.756 4.740 -0.002 0.000 0.209 90 N C -0.455 175.238 175.510 0.305 0.000 1.122 90 N CA 0.070 53.273 53.050 0.254 0.000 0.845 90 N CB 0.758 39.383 38.487 0.229 0.000 1.004 90 N HN -0.007 nan 8.380 nan 0.000 0.499 91 T N -0.874 113.836 114.554 0.261 0.000 2.807 91 T HA 0.507 4.856 4.350 -0.002 0.000 0.279 91 T C -0.617 174.164 174.700 0.136 0.000 0.993 91 T CA -0.568 61.669 62.100 0.228 0.000 0.970 91 T CB 1.373 70.415 68.868 0.290 0.000 0.950 91 T HN -0.274 nan 8.240 nan 0.000 0.441 92 V N 6.064 125.926 119.914 -0.088 0.000 2.555 92 V HA 0.894 5.013 4.120 -0.002 0.000 0.302 92 V C -0.440 175.402 176.094 -0.421 0.000 1.038 92 V CA -0.837 61.109 62.300 -0.589 0.000 0.887 92 V CB 0.891 32.347 31.823 -0.612 0.000 0.991 92 V HN 1.011 nan 8.190 nan 0.000 0.434 93 F N -0.083 119.539 119.950 -0.546 0.000 2.831 93 F HA 0.702 5.229 4.527 -0.002 0.000 0.318 93 F C -0.010 175.705 175.800 -0.141 0.000 1.174 93 F CA -1.091 56.600 58.000 -0.514 0.000 0.918 93 F CB 0.975 39.313 39.000 -1.103 0.000 1.364 93 F HN 0.413 nan 8.300 nan 0.000 0.475 94 D N -0.263 120.225 120.400 0.146 0.000 3.039 94 D HA -0.224 4.415 4.640 -0.002 0.000 0.222 94 D C 1.394 177.737 176.300 0.071 0.000 1.179 94 D CA 1.196 55.288 54.000 0.152 0.000 0.880 94 D CB -1.210 39.734 40.800 0.239 0.000 1.115 94 D HN 0.946 nan 8.370 nan 0.000 0.416 95 A N 0.170 122.987 122.820 -0.006 0.000 2.032 95 A HA -0.266 4.053 4.320 -0.002 0.000 0.221 95 A C 2.060 179.673 177.584 0.048 0.000 1.165 95 A CA 2.075 54.110 52.037 -0.004 0.000 0.645 95 A CB -0.338 18.624 19.000 -0.063 0.000 0.807 95 A HN 0.357 nan 8.150 nan 0.000 0.453 96 K N -0.223 120.221 120.400 0.074 0.000 2.160 96 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 96 K C 2.016 178.716 176.600 0.167 0.000 1.047 96 K CA 1.378 57.750 56.287 0.141 0.000 0.930 96 K CB -0.148 32.432 32.500 0.134 0.000 0.720 96 K HN 0.528 nan 8.250 nan 0.000 0.450 97 R N -0.027 120.548 120.500 0.126 0.000 2.237 97 R HA -0.056 4.283 4.340 -0.002 0.000 0.219 97 R C 1.709 178.057 176.300 0.080 0.000 1.080 97 R CA 0.838 57.006 56.100 0.113 0.000 0.995 97 R CB 0.014 30.383 30.300 0.114 0.000 0.875 97 R HN 0.256 nan 8.270 nan 0.000 0.462 98 L N -0.468 120.795 121.223 0.067 0.000 2.781 98 L HA 0.318 4.657 4.340 -0.002 0.000 0.245 98 L C 0.999 177.876 176.870 0.013 0.000 1.118 98 L CA -0.374 54.494 54.840 0.046 0.000 0.918 98 L CB 0.384 42.490 42.059 0.078 0.000 1.246 98 L HN 0.016 nan 8.230 nan 0.000 0.526 99 I N 2.245 122.818 120.570 0.004 0.000 2.683 99 I HA 0.104 4.273 4.170 -0.002 0.000 0.286 99 I C 1.370 177.422 176.117 -0.110 0.000 1.175 99 I CA 1.189 62.474 61.300 -0.024 0.000 1.429 99 I CB 0.721 38.736 38.000 0.026 0.000 1.371 99 I HN 0.454 nan 8.210 nan 0.000 0.569 100 G N 6.104 114.853 108.800 -0.084 0.000 2.155 100 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.257 100 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.257 100 G C 0.229 175.071 174.900 -0.096 0.000 0.983 100 G CA 0.099 45.131 45.100 -0.113 0.000 0.676 100 G HN 0.663 nan 8.290 nan 0.000 0.528 101 R N 0.056 120.523 120.500 -0.055 0.000 2.832 101 R HA 0.663 5.002 4.340 -0.002 0.000 0.271 101 R C 0.435 176.754 176.300 0.032 0.000 0.996 101 R CA -0.126 55.958 56.100 -0.026 0.000 0.977 101 R CB 1.153 31.433 30.300 -0.033 0.000 1.168 101 R HN 0.286 nan 8.270 nan 0.000 0.482 102 T N -2.226 112.353 114.554 0.042 0.000 2.918 102 T HA 0.037 4.386 4.350 -0.002 0.000 0.283 102 T C 1.074 175.853 174.700 0.131 0.000 1.001 102 T CA -0.936 61.223 62.100 0.098 0.000 1.041 102 T CB 1.152 70.067 68.868 0.078 0.000 1.028 102 T HN 0.798 nan 8.240 nan 0.000 0.511 103 W N 3.273 124.594 121.300 0.034 0.000 2.304 103 W HA -0.288 4.372 4.660 -0.001 0.000 0.315 103 W C 1.115 177.643 176.519 0.016 0.000 1.233 103 W CA 2.275 59.639 57.345 0.032 0.000 1.261 103 W CB -0.592 28.885 29.460 0.029 0.000 1.150 103 W HN 0.886 nan 8.180 nan 0.000 0.494 104 N N 1.075 119.705 118.700 -0.117 0.000 2.449 104 N HA -0.089 4.650 4.740 -0.002 0.000 0.191 104 N C -0.072 175.332 175.510 -0.177 0.000 1.161 104 N CA 0.546 53.442 53.050 -0.257 0.000 0.863 104 N CB -1.202 37.275 38.487 -0.016 0.000 0.980 104 N HN -0.078 nan 8.380 nan 0.000 0.458 105 D N 1.544 121.867 120.400 -0.128 0.000 2.581 105 D HA -0.012 4.627 4.640 -0.002 0.000 0.238 105 D C -1.380 174.841 176.300 -0.131 0.000 1.145 105 D CA -1.345 52.599 54.000 -0.094 0.000 0.866 105 D CB 1.261 42.022 40.800 -0.064 0.000 1.151 105 D HN 0.090 nan 8.370 nan 0.000 0.500 106 P HA -0.133 nan 4.420 nan 0.000 0.219 106 P C 1.345 178.602 177.300 -0.072 0.000 1.146 106 P CA 0.874 63.919 63.100 -0.091 0.000 0.808 106 P CB 0.207 31.874 31.700 -0.056 0.000 0.779 107 S N -1.142 114.532 115.700 -0.043 0.000 2.406 107 S HA -0.081 4.388 4.470 -0.002 0.000 0.228 107 S C 1.866 176.460 174.600 -0.010 0.000 1.020 107 S CA 0.938 59.138 58.200 0.001 0.000 0.965 107 S CB -1.022 62.192 63.200 0.023 0.000 0.798 107 S HN -0.129 nan 8.310 nan 0.000 0.488 108 V N 2.177 122.051 119.914 -0.066 0.000 2.307 108 V HA -0.121 3.998 4.120 -0.002 0.000 0.245 108 V C 2.836 178.818 176.094 -0.187 0.000 1.045 108 V CA 1.699 63.939 62.300 -0.100 0.000 1.024 108 V CB -0.703 31.045 31.823 -0.124 0.000 0.651 108 V HN 0.477 nan 8.190 nan 0.000 0.449 109 Q N -0.448 119.187 119.800 -0.275 0.000 2.135 109 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 109 Q C 2.300 178.174 176.000 -0.211 0.000 0.981 109 Q CA 1.437 57.049 55.803 -0.317 0.000 0.856 109 Q CB -0.363 28.187 28.738 -0.313 0.000 0.902 109 Q HN 0.599 nan 8.270 nan 0.000 0.425 110 Q N 0.313 120.042 119.800 -0.118 0.000 2.096 110 Q HA -0.077 4.262 4.340 -0.002 0.000 0.197 110 Q C 1.599 177.594 176.000 -0.009 0.000 0.964 110 Q CA 0.906 56.670 55.803 -0.065 0.000 0.838 110 Q CB -0.056 28.710 28.738 0.047 0.000 0.906 110 Q HN 0.404 nan 8.270 nan 0.000 0.444 111 D N 0.529 120.983 120.400 0.090 0.000 2.144 111 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 111 D C 1.999 178.322 176.300 0.038 0.000 0.978 111 D CA 0.491 54.620 54.000 0.215 0.000 0.833 111 D CB -0.068 40.848 40.800 0.193 0.000 0.961 111 D HN 0.215 nan 8.370 nan 0.000 0.470 112 I N 1.042 121.555 120.570 -0.095 0.000 2.315 112 I HA -0.288 3.881 4.170 -0.002 0.000 0.251 112 I C 2.159 178.134 176.117 -0.237 0.000 1.125 112 I CA 1.197 62.403 61.300 -0.157 0.000 1.392 112 I CB -0.036 37.878 38.000 -0.144 0.000 1.065 112 I HN -0.032 nan 8.210 nan 0.000 0.424 113 K N 0.128 120.299 120.400 -0.381 0.000 2.147 113 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 113 K C 1.648 177.912 176.600 -0.559 0.000 1.049 113 K CA 1.397 57.351 56.287 -0.555 0.000 0.936 113 K CB -0.121 31.887 32.500 -0.820 0.000 0.722 113 K HN 0.288 nan 8.250 nan 0.000 0.446 114 F N 0.718 120.619 119.950 -0.082 0.000 2.754 114 F HA 0.151 4.678 4.527 -0.001 0.000 0.297 114 F C 0.693 176.443 175.800 -0.082 0.000 1.122 114 F CA -0.357 57.610 58.000 -0.054 0.000 1.400 114 F CB 0.137 39.125 39.000 -0.020 0.000 1.117 114 F HN -0.204 nan 8.300 nan 0.000 0.587 115 L N 3.141 124.305 121.223 -0.098 0.000 2.305 115 L HA 0.185 4.524 4.340 -0.002 0.000 0.281 115 L C -1.080 175.530 176.870 -0.434 0.000 1.085 115 L CA -1.586 53.005 54.840 -0.415 0.000 0.813 115 L CB 0.740 42.269 42.059 -0.884 0.000 1.157 115 L HN -0.156 nan 8.230 nan 0.000 0.436 116 P HA -0.069 nan 4.420 nan 0.000 0.224 116 P C 0.092 177.349 177.300 -0.071 0.000 1.157 116 P CA 0.627 63.681 63.100 -0.077 0.000 0.799 116 P CB 0.064 31.859 31.700 0.159 0.000 0.809 117 F N 0.051 119.995 119.950 -0.010 0.000 2.370 117 F HA 0.665 5.191 4.527 -0.002 0.000 0.324 117 F C 0.651 176.454 175.800 0.006 0.000 1.116 117 F CA -2.151 55.849 58.000 -0.000 0.000 1.123 117 F CB 0.004 38.983 39.000 -0.035 0.000 1.238 117 F HN -0.402 nan 8.300 nan 0.000 0.536 118 K N 1.045 121.587 120.400 0.237 0.000 2.270 118 K HA 0.557 4.876 4.320 -0.002 0.000 0.276 118 K C -1.450 175.296 176.600 0.243 0.000 1.023 118 K CA -0.320 56.059 56.287 0.153 0.000 0.955 118 K CB 0.998 33.564 32.500 0.110 0.000 0.975 118 K HN 0.649 nan 8.250 nan 0.000 0.471 119 V N 5.008 125.042 119.914 0.200 0.000 2.656 119 V HA 0.573 4.692 4.120 -0.002 0.000 0.307 119 V C -0.981 175.276 176.094 0.272 0.000 1.051 119 V CA -0.793 61.673 62.300 0.277 0.000 0.893 119 V CB 1.781 33.785 31.823 0.302 0.000 0.999 119 V HN 0.671 nan 8.190 nan 0.000 0.426 120 V N 1.019 121.034 119.914 0.168 0.000 2.925 120 V HA 0.648 4.767 4.120 -0.002 0.000 0.311 120 V C -0.393 175.469 176.094 -0.387 0.000 1.104 120 V CA -0.888 61.309 62.300 -0.172 0.000 0.954 120 V CB 1.938 33.668 31.823 -0.155 0.000 1.022 120 V HN 0.918 nan 8.190 nan 0.000 0.427 121 E N 2.499 122.035 120.200 -1.107 0.000 2.265 121 E HA 0.337 4.686 4.350 -0.002 0.000 0.272 121 E C -0.503 175.796 176.600 -0.501 0.000 1.067 121 E CA -0.103 55.726 56.400 -0.952 0.000 0.900 121 E CB 0.599 29.369 29.700 -1.550 0.000 1.017 121 E HN 0.748 nan 8.360 nan 0.000 0.431 122 K N 3.868 124.054 120.400 -0.356 0.000 2.525 122 K HA 0.178 4.497 4.320 -0.002 0.000 0.254 122 K C -0.904 175.473 176.600 -0.373 0.000 0.934 122 K CA -0.668 55.320 56.287 -0.498 0.000 0.802 122 K CB 0.972 32.916 32.500 -0.927 0.000 1.295 122 K HN 0.404 nan 8.250 nan 0.000 0.433 123 K N 2.906 123.145 120.400 -0.268 0.000 3.071 123 K HA -0.250 4.069 4.320 -0.002 0.000 0.262 123 K C -0.238 176.358 176.600 -0.008 0.000 0.977 123 K CA 1.296 57.512 56.287 -0.119 0.000 0.721 123 K CB -1.999 30.445 32.500 -0.094 0.000 1.293 123 K HN 1.149 nan 8.250 nan 0.000 0.475 124 T N -4.703 109.847 114.554 -0.007 0.000 6.974 124 T HA -0.290 4.059 4.350 -0.002 0.000 0.287 124 T C -0.017 174.786 174.700 0.171 0.000 2.146 124 T CA 1.939 64.083 62.100 0.074 0.000 3.451 124 T CB -1.042 67.866 68.868 0.066 0.000 1.630 124 T HN 0.501 nan 8.240 nan 0.000 1.173 125 K N 1.818 122.336 120.400 0.197 0.000 2.328 125 K HA 0.635 4.954 4.320 -0.002 0.000 0.246 125 K C -2.994 173.855 176.600 0.415 0.000 0.955 125 K CA -2.509 53.962 56.287 0.306 0.000 0.817 125 K CB 2.008 34.714 32.500 0.343 0.000 1.208 125 K HN 0.007 nan 8.250 nan 0.000 0.432 126 P HA 0.072 nan 4.420 nan 0.000 0.277 126 P C -1.294 176.247 177.300 0.402 0.000 1.354 126 P CA -0.063 63.333 63.100 0.493 0.000 0.891 126 P CB 0.120 32.047 31.700 0.379 0.000 1.058 127 Y N 2.963 123.337 120.300 0.124 0.000 2.335 127 Y HA 0.328 4.877 4.550 -0.001 0.000 0.323 127 Y C 1.010 176.975 175.900 0.108 0.000 1.224 127 Y CA -0.638 57.509 58.100 0.079 0.000 1.241 127 Y CB 0.848 39.306 38.460 -0.004 0.000 1.235 127 Y HN 0.225 nan 8.280 nan 0.000 0.492 128 I N 2.053 122.746 120.570 0.206 0.000 2.315 128 I HA 0.202 4.371 4.170 -0.002 0.000 0.291 128 I C -0.290 175.923 176.117 0.160 0.000 1.006 128 I CA -0.309 61.108 61.300 0.195 0.000 1.265 128 I CB 1.184 39.234 38.000 0.084 0.000 1.387 128 I HN 0.450 nan 8.210 nan 0.000 0.475 129 Q N 6.883 126.769 119.800 0.144 0.000 2.372 129 Q HA 0.686 5.025 4.340 -0.002 0.000 0.259 129 Q C -1.224 174.818 176.000 0.069 0.000 0.993 129 Q CA -0.600 55.237 55.803 0.058 0.000 0.854 129 Q CB 1.267 30.026 28.738 0.034 0.000 1.231 129 Q HN 0.627 nan 8.270 nan 0.000 0.462 130 V N 0.033 119.956 119.914 0.016 0.000 3.102 130 V HA 0.594 4.713 4.120 -0.002 0.000 0.312 130 V C -0.929 175.104 176.094 -0.101 0.000 1.135 130 V CA -1.075 61.227 62.300 0.003 0.000 1.022 130 V CB 2.320 34.175 31.823 0.053 0.000 1.056 130 V HN 0.664 nan 8.190 nan 0.000 0.436 131 D N 1.395 121.751 120.400 -0.072 0.000 2.274 131 D HA 0.421 5.060 4.640 -0.002 0.000 0.239 131 D C 0.513 176.721 176.300 -0.154 0.000 1.104 131 D CA -0.152 53.791 54.000 -0.095 0.000 0.840 131 D CB 2.378 43.164 40.800 -0.023 0.000 1.100 131 D HN 0.498 nan 8.370 nan 0.000 0.477 132 I N 1.658 122.088 120.570 -0.232 0.000 3.001 132 I HA 0.037 4.206 4.170 -0.002 0.000 0.268 132 I C 1.221 177.358 176.117 0.034 0.000 1.267 132 I CA 0.781 61.942 61.300 -0.232 0.000 1.472 132 I CB -0.407 37.476 38.000 -0.196 0.000 1.089 132 I HN 0.652 nan 8.210 nan 0.000 0.468 133 G N -1.139 107.675 108.800 0.023 0.000 2.764 133 G HA2 0.414 4.373 3.960 -0.002 0.000 0.678 133 G HA3 0.414 4.373 3.960 -0.002 0.000 0.678 133 G C 0.377 175.293 174.900 0.025 0.000 1.341 133 G CA -0.557 44.573 45.100 0.049 0.000 0.836 133 G HN 0.700 nan 8.290 nan 0.000 0.632 134 G N -0.347 108.468 108.800 0.025 0.000 2.176 134 G HA2 0.384 4.343 3.960 -0.002 0.000 0.252 134 G HA3 0.384 4.343 3.960 -0.002 0.000 0.252 134 G C 2.141 177.044 174.900 0.005 0.000 1.024 134 G CA 1.136 46.245 45.100 0.015 0.000 0.755 134 G HN 3.056 nan 8.290 nan 0.000 0.507 135 G N -1.302 107.500 108.800 0.004 0.000 2.175 135 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.265 135 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.265 135 G C 0.356 175.243 174.900 -0.021 0.000 0.979 135 G CA 1.349 46.445 45.100 -0.006 0.000 0.663 135 G HN 1.450 nan 8.290 nan 0.000 0.533 136 Q N 1.258 121.042 119.800 -0.027 0.000 2.323 136 Q HA 0.440 4.779 4.340 -0.002 0.000 0.257 136 Q C -0.033 175.921 176.000 -0.076 0.000 1.022 136 Q CA 0.068 55.843 55.803 -0.046 0.000 0.919 136 Q CB 0.301 29.016 28.738 -0.038 0.000 1.220 136 Q HN 0.291 nan 8.270 nan 0.000 0.427 137 T N 5.029 119.534 114.554 -0.083 0.000 2.856 137 T HA 0.411 4.760 4.350 -0.002 0.000 0.292 137 T C -0.441 174.162 174.700 -0.163 0.000 0.980 137 T CA -0.597 61.436 62.100 -0.111 0.000 1.091 137 T CB 0.839 69.656 68.868 -0.085 0.000 0.936 137 T HN 0.345 nan 8.240 nan 0.000 0.503 138 K N 2.130 122.386 120.400 -0.240 0.000 2.477 138 K HA 0.563 4.882 4.320 -0.002 0.000 0.255 138 K C -0.380 175.912 176.600 -0.513 0.000 0.952 138 K CA -0.789 55.257 56.287 -0.401 0.000 0.826 138 K CB 2.317 34.512 32.500 -0.508 0.000 1.331 138 K HN 0.776 nan 8.250 nan 0.000 0.437 139 T N -1.111 113.107 114.554 -0.560 0.000 2.829 139 T HA 0.745 5.094 4.350 -0.002 0.000 0.280 139 T C -0.509 173.875 174.700 -0.526 0.000 0.999 139 T CA -0.619 61.277 62.100 -0.340 0.000 0.983 139 T CB 0.287 69.146 68.868 -0.016 0.000 0.968 139 T HN 0.246 nan 8.240 nan 0.000 0.446 140 F N 1.231 121.202 119.950 0.035 0.000 2.520 140 F HA 0.697 5.223 4.527 -0.001 0.000 0.322 140 F C 0.666 176.143 175.800 -0.539 0.000 1.103 140 F CA -1.218 56.689 58.000 -0.155 0.000 0.926 140 F CB 1.683 40.624 39.000 -0.098 0.000 1.154 140 F HN 0.944 nan 8.300 nan 0.000 0.453 141 A N 4.023 126.385 122.820 -0.763 0.000 2.445 141 A HA 0.372 4.691 4.320 -0.002 0.000 0.242 141 A C -1.732 175.670 177.584 -0.303 0.000 1.075 141 A CA -1.085 50.407 52.037 -0.908 0.000 0.777 141 A CB 0.025 18.605 19.000 -0.700 0.000 1.013 141 A HN 0.627 nan 8.150 nan 0.000 0.493 142 P HA -0.241 nan 4.420 nan 0.000 0.217 142 P C 1.297 178.553 177.300 -0.074 0.000 1.151 142 P CA 1.804 64.851 63.100 -0.089 0.000 0.849 142 P CB 0.135 31.812 31.700 -0.038 0.000 0.787 143 E N 0.203 120.359 120.200 -0.073 0.000 2.274 143 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 143 E C 1.505 178.076 176.600 -0.047 0.000 0.996 143 E CA 1.120 57.494 56.400 -0.044 0.000 0.840 143 E CB -0.750 28.934 29.700 -0.027 0.000 0.772 143 E HN 0.368 nan 8.360 nan 0.000 0.491 144 E N 0.516 120.681 120.200 -0.057 0.000 2.072 144 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 144 E C 2.160 178.700 176.600 -0.100 0.000 0.982 144 E CA 0.639 57.021 56.400 -0.030 0.000 0.803 144 E CB 0.049 29.792 29.700 0.072 0.000 0.755 144 E HN 0.224 nan 8.360 nan 0.000 0.453 145 I N 1.126 121.621 120.570 -0.125 0.000 2.179 145 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 145 I C 2.289 178.330 176.117 -0.127 0.000 1.088 145 I CA 1.265 62.460 61.300 -0.175 0.000 1.357 145 I CB -1.200 36.696 38.000 -0.174 0.000 1.051 145 I HN -0.027 nan 8.210 nan 0.000 0.409 146 S N 0.940 116.590 115.700 -0.083 0.000 2.419 146 S HA -0.060 4.409 4.470 -0.002 0.000 0.233 146 S C 2.203 176.773 174.600 -0.051 0.000 1.016 146 S CA 1.091 59.259 58.200 -0.053 0.000 0.974 146 S CB -0.221 62.966 63.200 -0.022 0.000 0.786 146 S HN 0.547 nan 8.310 nan 0.000 0.492 147 A N 1.532 124.319 122.820 -0.056 0.000 1.898 147 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 147 A C 2.109 179.657 177.584 -0.060 0.000 1.181 147 A CA 1.351 53.360 52.037 -0.047 0.000 0.620 147 A CB -0.569 18.409 19.000 -0.037 0.000 0.819 147 A HN 0.459 nan 8.150 nan 0.000 0.442 148 M N -0.698 118.847 119.600 -0.092 0.000 2.065 148 M HA -0.164 4.315 4.480 -0.002 0.000 0.259 148 M C 2.138 178.386 176.300 -0.086 0.000 1.069 148 M CA 1.753 56.988 55.300 -0.108 0.000 1.110 148 M CB -0.608 31.888 32.600 -0.175 0.000 1.328 148 M HN 0.247 nan 8.290 nan 0.000 0.405 149 V N 0.529 120.394 119.914 -0.081 0.000 2.250 149 V HA -0.305 3.814 4.120 -0.002 0.000 0.250 149 V C 2.362 178.433 176.094 -0.038 0.000 1.060 149 V CA 1.723 63.991 62.300 -0.053 0.000 1.030 149 V CB -0.814 30.983 31.823 -0.044 0.000 0.643 149 V HN 0.368 nan 8.190 nan 0.000 0.445 150 L N -0.052 121.150 121.223 -0.036 0.000 2.042 150 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 150 L C 2.611 179.466 176.870 -0.025 0.000 1.076 150 L CA 2.405 57.229 54.840 -0.027 0.000 0.749 150 L CB -1.588 40.456 42.059 -0.025 0.000 0.893 150 L HN 0.393 nan 8.230 nan 0.000 0.432 151 T N -0.898 113.637 114.554 -0.032 0.000 2.635 151 T HA -0.281 4.068 4.350 -0.002 0.000 0.267 151 T C 1.939 176.624 174.700 -0.025 0.000 1.040 151 T CA 1.878 63.961 62.100 -0.028 0.000 1.156 151 T CB -0.148 68.698 68.868 -0.036 0.000 0.863 151 T HN 0.126 nan 8.240 nan 0.000 0.430 152 K N 0.860 121.240 120.400 -0.032 0.000 2.063 152 K HA -0.058 4.261 4.320 -0.002 0.000 0.208 152 K C 2.136 178.726 176.600 -0.015 0.000 1.048 152 K CA 1.356 57.627 56.287 -0.026 0.000 0.928 152 K CB -0.340 32.139 32.500 -0.035 0.000 0.713 152 K HN 0.157 nan 8.250 nan 0.000 0.442 153 M N 0.872 120.463 119.600 -0.015 0.000 2.159 153 M HA -0.110 4.369 4.480 -0.002 0.000 0.263 153 M C 2.109 178.404 176.300 -0.008 0.000 1.063 153 M CA 1.675 56.968 55.300 -0.011 0.000 1.110 153 M CB -0.997 31.596 32.600 -0.012 0.000 1.374 153 M HN 0.237 nan 8.290 nan 0.000 0.411 154 K N 0.758 121.155 120.400 -0.006 0.000 2.025 154 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 154 K C 1.813 178.419 176.600 0.010 0.000 1.049 154 K CA 1.388 57.676 56.287 0.003 0.000 0.933 154 K CB 0.040 32.541 32.500 0.000 0.000 0.714 154 K HN 0.351 nan 8.250 nan 0.000 0.438 155 E N -0.120 120.083 120.200 0.005 0.000 2.070 155 E HA -0.177 4.172 4.350 -0.002 0.000 0.197 155 E C 1.949 178.561 176.600 0.019 0.000 1.004 155 E CA 1.957 58.363 56.400 0.010 0.000 0.805 155 E CB -0.132 29.569 29.700 0.001 0.000 0.744 155 E HN 0.353 nan 8.360 nan 0.000 0.451 156 T N 0.752 115.313 114.554 0.012 0.000 2.665 156 T HA -0.234 4.115 4.350 -0.002 0.000 0.268 156 T C 1.961 176.681 174.700 0.033 0.000 1.035 156 T CA 1.486 63.596 62.100 0.016 0.000 1.151 156 T CB -0.298 68.568 68.868 -0.003 0.000 0.862 156 T HN 0.298 nan 8.240 nan 0.000 0.438 157 A N 1.247 124.080 122.820 0.022 0.000 1.898 157 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 157 A C 2.194 179.839 177.584 0.101 0.000 1.181 157 A CA 1.634 53.697 52.037 0.044 0.000 0.620 157 A CB -0.503 18.509 19.000 0.020 0.000 0.819 157 A HN 0.583 nan 8.150 nan 0.000 0.442 158 E N -0.215 120.025 120.200 0.068 0.000 2.072 158 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 158 E C 2.296 178.936 176.600 0.067 0.000 0.985 158 E CA 0.894 57.331 56.400 0.062 0.000 0.801 158 E CB -0.308 29.415 29.700 0.038 0.000 0.750 158 E HN 0.604 nan 8.360 nan 0.000 0.452 159 A N 0.598 123.459 122.820 0.069 0.000 1.986 159 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 159 A C 1.980 179.615 177.584 0.085 0.000 1.171 159 A CA 1.484 53.558 52.037 0.062 0.000 0.640 159 A CB -0.615 18.420 19.000 0.058 0.000 0.811 159 A HN 0.433 nan 8.150 nan 0.000 0.451 160 Y N -0.180 120.114 120.300 -0.010 0.000 2.231 160 Y HA 0.097 4.646 4.550 -0.002 0.000 0.294 160 Y C 1.826 177.717 175.900 -0.014 0.000 1.120 160 Y CA 1.507 59.599 58.100 -0.014 0.000 1.141 160 Y CB -0.082 38.369 38.460 -0.016 0.000 1.022 160 Y HN 0.168 nan 8.280 nan 0.000 0.523 161 L N -0.345 120.936 121.223 0.096 0.000 2.313 161 L HA 0.140 4.479 4.340 -0.002 0.000 0.214 161 L C 1.621 178.465 176.870 -0.042 0.000 1.119 161 L CA 0.772 55.618 54.840 0.010 0.000 0.809 161 L CB -0.752 41.365 42.059 0.097 0.000 0.933 161 L HN 0.468 nan 8.230 nan 0.000 0.449 162 G N 1.661 110.446 108.800 -0.025 0.000 2.273 162 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.280 162 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.280 162 G C 0.068 174.962 174.900 -0.009 0.000 1.047 162 G CA 0.944 46.029 45.100 -0.026 0.000 0.869 162 G HN 0.585 nan 8.290 nan 0.000 0.502 163 K N -2.761 117.644 120.400 0.009 0.000 2.735 163 K HA 0.689 5.008 4.320 -0.002 0.000 0.295 163 K C -0.674 175.942 176.600 0.025 0.000 1.052 163 K CA -1.408 54.887 56.287 0.013 0.000 0.853 163 K CB 0.678 33.184 32.500 0.010 0.000 1.535 163 K HN 0.016 nan 8.250 nan 0.000 0.383 164 K N 0.604 121.019 120.400 0.026 0.000 2.355 164 K HA 0.312 4.632 4.320 -0.002 0.000 0.270 164 K C -0.977 175.649 176.600 0.044 0.000 1.003 164 K CA -0.259 56.048 56.287 0.033 0.000 0.957 164 K CB 1.238 33.757 32.500 0.031 0.000 0.939 164 K HN 0.425 nan 8.250 nan 0.000 0.482 165 V N 2.921 122.864 119.914 0.049 0.000 2.448 165 V HA 0.250 4.369 4.120 -0.002 0.000 0.295 165 V C 0.739 176.877 176.094 0.074 0.000 1.025 165 V CA -0.350 61.988 62.300 0.063 0.000 0.859 165 V CB 1.485 33.339 31.823 0.052 0.000 0.988 165 V HN 1.066 nan 8.190 nan 0.000 0.431 166 T N -0.012 114.625 114.554 0.137 0.000 2.959 166 T HA 0.287 4.636 4.350 -0.002 0.000 0.254 166 T C 0.319 175.062 174.700 0.072 0.000 1.003 166 T CA 0.209 62.397 62.100 0.146 0.000 0.950 166 T CB 0.123 69.152 68.868 0.268 0.000 1.090 166 T HN 0.587 nan 8.240 nan 0.000 0.503 167 H N 0.817 119.890 119.070 0.004 0.000 2.690 167 H HA 0.860 5.415 4.556 -0.002 0.000 0.368 167 H C -0.687 174.641 175.328 -0.001 0.000 1.150 167 H CA -0.423 55.626 56.048 0.002 0.000 1.174 167 H CB 1.980 31.744 29.762 0.002 0.000 1.684 167 H HN 0.468 nan 8.280 nan 0.000 0.538 168 A N 1.804 124.673 122.820 0.081 0.000 2.549 168 A HA 0.612 4.931 4.320 -0.002 0.000 0.297 168 A C -1.355 176.244 177.584 0.025 0.000 1.061 168 A CA -0.655 51.405 52.037 0.038 0.000 0.690 168 A CB 1.220 20.224 19.000 0.007 0.000 1.287 168 A HN 0.439 nan 8.150 nan 0.000 0.402 169 V N 1.742 121.664 119.914 0.013 0.000 2.439 169 V HA 0.581 4.700 4.120 -0.002 0.000 0.282 169 V C -0.305 175.780 176.094 -0.015 0.000 1.039 169 V CA -0.354 61.944 62.300 -0.003 0.000 0.913 169 V CB 1.237 33.054 31.823 -0.009 0.000 0.983 169 V HN 0.681 nan 8.190 nan 0.000 0.460 170 V N 3.711 123.612 119.914 -0.022 0.000 2.709 170 V HA 0.611 4.730 4.120 -0.002 0.000 0.308 170 V C 0.158 176.221 176.094 -0.053 0.000 1.062 170 V CA -0.548 61.731 62.300 -0.033 0.000 0.901 170 V CB 2.507 34.315 31.823 -0.025 0.000 1.003 170 V HN 0.993 nan 8.190 nan 0.000 0.425 171 T N 1.183 115.692 114.554 -0.076 0.000 2.944 171 T HA 0.900 5.249 4.350 -0.002 0.000 0.284 171 T C -0.453 174.135 174.700 -0.187 0.000 1.010 171 T CA -0.642 61.387 62.100 -0.117 0.000 1.025 171 T CB 1.869 70.668 68.868 -0.115 0.000 1.079 171 T HN 1.177 nan 8.240 nan 0.000 0.516 172 V N -2.711 117.038 119.914 -0.276 0.000 3.087 172 V HA 0.725 4.844 4.120 -0.002 0.000 0.306 172 V C -3.283 172.442 176.094 -0.614 0.000 1.187 172 V CA -3.108 58.871 62.300 -0.536 0.000 0.999 172 V CB 1.436 33.004 31.823 -0.425 0.000 1.049 172 V HN 0.717 nan 8.190 nan 0.000 0.431 173 P HA 0.253 nan 4.420 nan 0.000 0.267 173 P C 0.822 177.744 177.300 -0.629 0.000 1.200 173 P CA 0.622 63.233 63.100 -0.815 0.000 0.772 173 P CB 0.928 31.844 31.700 -1.307 0.000 0.855 174 A N 2.886 125.499 122.820 -0.345 0.000 2.076 174 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 174 A C 1.532 179.093 177.584 -0.038 0.000 1.160 174 A CA 1.705 53.662 52.037 -0.134 0.000 0.653 174 A CB -1.590 17.391 19.000 -0.032 0.000 0.801 174 A HN 0.759 nan 8.150 nan 0.000 0.455 175 Y N -4.401 115.934 120.300 0.057 0.000 2.500 175 Y HA 0.484 5.033 4.550 -0.002 0.000 0.270 175 Y C 0.324 176.350 175.900 0.210 0.000 1.134 175 Y CA -1.774 56.389 58.100 0.105 0.000 1.293 175 Y CB -0.638 37.866 38.460 0.074 0.000 1.063 175 Y HN 0.032 nan 8.280 nan 0.000 0.534 176 F N 4.525 124.297 119.950 -0.297 0.000 2.635 176 F HA -0.039 4.488 4.527 -0.001 0.000 0.379 176 F C 0.884 176.664 175.800 -0.034 0.000 1.094 176 F CA -0.420 57.494 58.000 -0.144 0.000 1.300 176 F CB -0.107 38.775 39.000 -0.196 0.000 1.035 176 F HN 0.381 nan 8.300 nan 0.000 0.581 177 N N 1.526 120.246 118.700 0.033 0.000 2.566 177 N HA 0.132 4.871 4.740 -0.002 0.000 0.299 177 N C 0.529 176.037 175.510 -0.003 0.000 1.277 177 N CA -0.391 52.668 53.050 0.015 0.000 0.965 177 N CB 0.197 38.677 38.487 -0.012 0.000 1.142 177 N HN 0.377 nan 8.380 nan 0.000 0.596 178 D N -0.491 119.908 120.400 -0.001 0.000 2.097 178 D HA -0.101 4.538 4.640 -0.002 0.000 0.195 178 D C 1.679 177.970 176.300 -0.014 0.000 0.989 178 D CA 2.051 56.052 54.000 0.003 0.000 0.827 178 D CB -0.630 40.174 40.800 0.005 0.000 0.966 178 D HN 0.684 nan 8.370 nan 0.000 0.456 179 A N 0.835 123.632 122.820 -0.038 0.000 1.898 179 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 179 A C 2.139 179.669 177.584 -0.089 0.000 1.181 179 A CA 1.351 53.358 52.037 -0.049 0.000 0.620 179 A CB -0.587 18.384 19.000 -0.049 0.000 0.819 179 A HN 0.215 nan 8.150 nan 0.000 0.442 180 Q N -0.778 118.911 119.800 -0.185 0.000 2.119 180 Q HA -0.120 4.219 4.340 -0.002 0.000 0.201 180 Q C 2.293 178.263 176.000 -0.050 0.000 0.972 180 Q CA 1.388 56.980 55.803 -0.351 0.000 0.847 180 Q CB -0.129 27.978 28.738 -1.053 0.000 0.903 180 Q HN 0.614 nan 8.270 nan 0.000 0.433 181 R N 0.013 120.543 120.500 0.050 0.000 2.090 181 R HA -0.145 4.194 4.340 -0.002 0.000 0.228 181 R C 2.227 178.563 176.300 0.060 0.000 1.110 181 R CA 1.233 57.404 56.100 0.118 0.000 0.973 181 R CB -0.016 30.338 30.300 0.089 0.000 0.869 181 R HN 0.120 nan 8.270 nan 0.000 0.440 182 Q N 0.473 120.288 119.800 0.025 0.000 2.096 182 Q HA 0.025 4.364 4.340 -0.002 0.000 0.197 182 Q C 1.926 177.934 176.000 0.013 0.000 0.964 182 Q CA 1.713 57.525 55.803 0.016 0.000 0.838 182 Q CB -0.160 28.583 28.738 0.008 0.000 0.906 182 Q HN 0.290 nan 8.270 nan 0.000 0.444 183 A N -0.531 122.291 122.820 0.004 0.000 1.940 183 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 183 A C 2.276 179.873 177.584 0.021 0.000 1.176 183 A CA 2.117 54.156 52.037 0.004 0.000 0.631 183 A CB -1.148 17.842 19.000 -0.016 0.000 0.814 183 A HN 0.492 nan 8.150 nan 0.000 0.446 184 T N -0.514 114.071 114.554 0.051 0.000 2.746 184 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 184 T C 1.989 176.706 174.700 0.029 0.000 1.039 184 T CA 1.600 63.738 62.100 0.064 0.000 1.142 184 T CB -0.154 68.785 68.868 0.119 0.000 0.866 184 T HN 0.504 nan 8.240 nan 0.000 0.444 185 K N 0.562 120.976 120.400 0.024 0.000 2.057 185 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 185 K C 1.917 178.516 176.600 -0.002 0.000 1.049 185 K CA 1.434 57.724 56.287 0.006 0.000 0.931 185 K CB -0.108 32.395 32.500 0.006 0.000 0.714 185 K HN 0.272 nan 8.250 nan 0.000 0.440 186 D N 0.376 120.778 120.400 0.002 0.000 2.178 186 D HA -0.127 4.512 4.640 -0.002 0.000 0.202 186 D C 1.708 178.006 176.300 -0.005 0.000 0.974 186 D CA 1.013 55.013 54.000 -0.001 0.000 0.841 186 D CB -0.159 40.643 40.800 0.004 0.000 0.953 186 D HN 0.210 nan 8.370 nan 0.000 0.478 187 A N 0.957 123.774 122.820 -0.004 0.000 1.908 187 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 187 A C 2.396 179.971 177.584 -0.015 0.000 1.181 187 A CA 2.188 54.218 52.037 -0.010 0.000 0.627 187 A CB -1.101 17.895 19.000 -0.007 0.000 0.818 187 A HN 0.323 nan 8.150 nan 0.000 0.445 188 G N -1.482 107.308 108.800 -0.015 0.000 2.403 188 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.216 188 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.216 188 G C 1.561 176.442 174.900 -0.031 0.000 1.154 188 G CA 1.560 46.646 45.100 -0.024 0.000 0.784 188 G HN 0.434 nan 8.290 nan 0.000 0.538 189 T N 1.648 116.186 114.554 -0.027 0.000 2.643 189 T HA -0.106 4.244 4.350 -0.002 0.000 0.264 189 T C 2.386 177.075 174.700 -0.019 0.000 1.045 189 T CA 1.184 63.267 62.100 -0.029 0.000 1.155 189 T CB -0.248 68.608 68.868 -0.020 0.000 0.863 189 T HN 0.233 nan 8.240 nan 0.000 0.420 190 I N 1.606 122.170 120.570 -0.010 0.000 2.185 190 I HA -0.242 3.928 4.170 -0.002 0.000 0.246 190 I C 2.617 178.729 176.117 -0.009 0.000 1.088 190 I CA 1.336 62.634 61.300 -0.003 0.000 1.347 190 I CB -0.395 37.606 38.000 0.002 0.000 1.041 190 I HN 0.195 nan 8.210 nan 0.000 0.415 191 A N 0.347 123.157 122.820 -0.017 0.000 2.235 191 A HA 0.274 4.593 4.320 -0.002 0.000 0.208 191 A C 1.791 179.364 177.584 -0.019 0.000 1.172 191 A CA 0.754 52.780 52.037 -0.019 0.000 0.786 191 A CB -0.901 18.085 19.000 -0.024 0.000 0.804 191 A HN 0.646 nan 8.150 nan 0.000 0.479 192 G N -1.235 107.552 108.800 -0.022 0.000 2.160 192 G HA2 -0.203 3.757 3.960 -0.002 0.000 0.244 192 G HA3 -0.203 3.757 3.960 -0.002 0.000 0.244 192 G C -0.137 174.736 174.900 -0.044 0.000 1.022 192 G CA 0.381 45.466 45.100 -0.026 0.000 0.741 192 G HN 0.501 nan 8.290 nan 0.000 0.508 193 L N 0.290 121.478 121.223 -0.058 0.000 2.333 193 L HA 0.413 4.752 4.340 -0.002 0.000 0.280 193 L C 0.147 176.933 176.870 -0.140 0.000 1.004 193 L CA -1.135 53.653 54.840 -0.088 0.000 0.820 193 L CB 1.663 43.691 42.059 -0.052 0.000 1.247 193 L HN 0.110 nan 8.230 nan 0.000 0.416 194 N N 3.036 121.568 118.700 -0.281 0.000 2.402 194 N HA 0.066 4.805 4.740 -0.002 0.000 0.259 194 N C -0.678 174.718 175.510 -0.190 0.000 1.167 194 N CA -0.183 52.671 53.050 -0.327 0.000 0.949 194 N CB 0.967 39.006 38.487 -0.746 0.000 1.212 194 N HN 0.275 nan 8.380 nan 0.000 0.493 195 V N 6.764 126.624 119.914 -0.089 0.000 2.364 195 V HA 0.001 4.120 4.120 -0.002 0.000 0.252 195 V C 1.896 177.983 176.094 -0.013 0.000 1.075 195 V CA 0.067 62.345 62.300 -0.036 0.000 1.033 195 V CB -0.169 31.640 31.823 -0.023 0.000 1.116 195 V HN 0.652 nan 8.190 nan 0.000 0.488 196 M N 4.065 123.675 119.600 0.017 0.000 2.213 196 M HA -0.002 4.477 4.480 -0.002 0.000 0.263 196 M C 0.810 177.123 176.300 0.022 0.000 1.062 196 M CA 1.571 56.895 55.300 0.041 0.000 1.105 196 M CB -0.212 32.434 32.600 0.077 0.000 1.385 196 M HN 0.722 nan 8.290 nan 0.000 0.417 197 R N -0.066 120.441 120.500 0.012 0.000 2.643 197 R HA 0.569 4.908 4.340 -0.002 0.000 0.269 197 R C -1.429 174.869 176.300 -0.004 0.000 1.037 197 R CA -0.854 55.249 56.100 0.005 0.000 0.894 197 R CB 1.545 31.848 30.300 0.004 0.000 1.238 197 R HN -0.104 nan 8.270 nan 0.000 0.459 198 I N 4.562 125.129 120.570 -0.005 0.000 2.312 198 I HA 0.348 4.517 4.170 -0.002 0.000 0.290 198 I C 0.516 176.618 176.117 -0.025 0.000 1.008 198 I CA -0.742 60.549 61.300 -0.015 0.000 1.226 198 I CB 0.938 38.938 38.000 0.001 0.000 1.371 198 I HN 0.654 nan 8.210 nan 0.000 0.468 199 I N 3.504 124.046 120.570 -0.046 0.000 2.562 199 I HA 0.546 4.715 4.170 -0.002 0.000 0.301 199 I C 0.069 176.128 176.117 -0.097 0.000 1.003 199 I CA -0.897 60.367 61.300 -0.061 0.000 1.127 199 I CB 1.723 39.687 38.000 -0.060 0.000 1.304 199 I HN 0.295 nan 8.210 nan 0.000 0.446 200 N N 3.853 122.489 118.700 -0.106 0.000 2.458 200 N HA 0.017 4.756 4.740 -0.002 0.000 0.258 200 N C 0.663 176.078 175.510 -0.158 0.000 1.219 200 N CA 0.184 53.149 53.050 -0.141 0.000 0.902 200 N CB 1.203 39.620 38.487 -0.117 0.000 1.076 200 N HN 0.708 nan 8.380 nan 0.000 0.455 201 E N 2.192 122.284 120.200 -0.180 0.000 2.058 201 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 201 E C -0.773 175.753 176.600 -0.123 0.000 0.997 201 E CA 1.281 57.589 56.400 -0.153 0.000 0.801 201 E CB -0.452 29.143 29.700 -0.176 0.000 0.746 201 E HN 0.566 nan 8.360 nan 0.000 0.450 202 P HA -0.081 nan 4.420 nan 0.000 0.219 202 P C 1.120 178.320 177.300 -0.168 0.000 1.150 202 P CA 1.371 64.414 63.100 -0.096 0.000 0.814 202 P CB -0.030 31.630 31.700 -0.067 0.000 0.787 203 T N 0.054 114.458 114.554 -0.251 0.000 2.788 203 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 203 T C 2.045 176.485 174.700 -0.432 0.000 1.044 203 T CA 1.610 63.408 62.100 -0.504 0.000 1.139 203 T CB -0.875 67.707 68.868 -0.478 0.000 0.867 203 T HN 0.071 nan 8.240 nan 0.000 0.454 204 A N 1.721 124.402 122.820 -0.232 0.000 1.877 204 A HA 0.125 4.444 4.320 -0.002 0.000 0.216 204 A C 2.709 180.244 177.584 -0.081 0.000 1.186 204 A CA 1.883 53.840 52.037 -0.132 0.000 0.620 204 A CB -1.252 17.697 19.000 -0.085 0.000 0.822 204 A HN 0.512 nan 8.150 nan 0.000 0.443 205 A N -0.119 122.661 122.820 -0.066 0.000 1.892 205 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 205 A C 2.518 180.138 177.584 0.060 0.000 1.188 205 A CA 2.512 54.552 52.037 0.005 0.000 0.631 205 A CB -1.068 17.955 19.000 0.038 0.000 0.822 205 A HN 1.127 nan 8.150 nan 0.000 0.447 206 A N -0.308 122.507 122.820 -0.009 0.000 1.898 206 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 206 A C 2.111 179.771 177.584 0.127 0.000 1.181 206 A CA 1.391 53.471 52.037 0.071 0.000 0.620 206 A CB -0.607 18.379 19.000 -0.022 0.000 0.819 206 A HN 0.496 nan 8.150 nan 0.000 0.442 207 I N 0.081 120.660 120.570 0.016 0.000 2.163 207 I HA -0.340 3.829 4.170 -0.002 0.000 0.243 207 I C 2.976 179.151 176.117 0.097 0.000 1.085 207 I CA 1.156 62.517 61.300 0.101 0.000 1.347 207 I CB -0.405 37.621 38.000 0.042 0.000 1.044 207 I HN 0.356 nan 8.210 nan 0.000 0.408 208 A N 0.174 123.012 122.820 0.031 0.000 1.927 208 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 208 A C 1.977 179.318 177.584 -0.406 0.000 1.185 208 A CA 1.846 53.806 52.037 -0.128 0.000 0.639 208 A CB -1.072 17.734 19.000 -0.324 0.000 0.820 208 A HN 0.508 nan 8.150 nan 0.000 0.451 209 Y N -0.558 119.695 120.300 -0.079 0.000 2.490 209 Y HA 0.330 4.879 4.550 -0.001 0.000 0.281 209 Y C 1.832 177.739 175.900 0.012 0.000 1.174 209 Y CA 0.095 58.158 58.100 -0.060 0.000 1.295 209 Y CB -0.404 38.027 38.460 -0.048 0.000 1.062 209 Y HN 0.467 nan 8.280 nan 0.000 0.522 210 G N 0.424 109.320 108.800 0.160 0.000 2.179 210 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.257 210 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.257 210 G C 0.902 175.895 174.900 0.154 0.000 1.010 210 G CA 0.580 45.769 45.100 0.148 0.000 0.736 210 G HN 0.492 nan 8.290 nan 0.000 0.513 211 L N 0.455 121.800 121.223 0.204 0.000 2.549 211 L HA 0.027 4.367 4.340 -0.002 0.000 0.229 211 L C 2.481 179.439 176.870 0.147 0.000 1.158 211 L CA 1.242 56.191 54.840 0.181 0.000 0.842 211 L CB -0.317 41.875 42.059 0.222 0.000 0.952 211 L HN 0.476 nan 8.230 nan 0.000 0.452 212 D N 0.389 120.907 120.400 0.197 0.000 2.277 212 D HA -0.165 4.474 4.640 -0.002 0.000 0.208 212 D C 1.199 177.484 176.300 -0.026 0.000 0.962 212 D CA 0.734 54.754 54.000 0.033 0.000 0.865 212 D CB -0.127 40.790 40.800 0.195 0.000 0.939 212 D HN 0.304 nan 8.370 nan 0.000 0.510 213 K N 0.540 120.955 120.400 0.025 0.000 2.520 213 K HA 0.157 4.476 4.320 -0.002 0.000 0.205 213 K C 0.107 176.706 176.600 -0.003 0.000 1.035 213 K CA -0.240 56.054 56.287 0.011 0.000 1.188 213 K CB 0.447 32.967 32.500 0.034 0.000 0.894 213 K HN 0.005 nan 8.250 nan 0.000 0.497 214 R N 1.743 122.231 120.500 -0.021 0.000 2.265 214 R HA 0.176 4.515 4.340 -0.002 0.000 0.328 214 R C -0.394 175.882 176.300 -0.041 0.000 0.969 214 R CA -0.754 55.333 56.100 -0.023 0.000 0.832 214 R CB 0.820 31.111 30.300 -0.016 0.000 1.139 214 R HN 0.042 nan 8.270 nan 0.000 0.457 215 E N 1.606 121.788 120.200 -0.030 0.000 2.608 215 E HA 0.174 4.523 4.350 -0.002 0.000 0.259 215 E C 0.512 177.093 176.600 -0.032 0.000 0.951 215 E CA 1.779 58.161 56.400 -0.030 0.000 0.945 215 E CB 0.265 29.953 29.700 -0.020 0.000 0.916 215 E HN 0.824 nan 8.360 nan 0.000 0.477 216 G N 3.550 112.328 108.800 -0.037 0.000 2.462 216 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.685 216 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.685 216 G C -1.066 173.810 174.900 -0.041 0.000 1.295 216 G CA -0.665 44.416 45.100 -0.033 0.000 0.941 216 G HN 0.492 nan 8.290 nan 0.000 0.554 217 E N 1.049 121.230 120.200 -0.031 0.000 2.046 217 E HA 0.362 4.711 4.350 -0.002 0.000 0.279 217 E C -0.202 176.385 176.600 -0.022 0.000 0.989 217 E CA -0.280 56.102 56.400 -0.029 0.000 0.798 217 E CB 0.872 30.561 29.700 -0.018 0.000 1.086 217 E HN 0.353 nan 8.360 nan 0.000 0.399 218 K N 2.570 122.954 120.400 -0.026 0.000 2.316 218 K HA 0.436 4.755 4.320 -0.002 0.000 0.251 218 K C -0.308 176.294 176.600 0.003 0.000 0.934 218 K CA -0.915 55.363 56.287 -0.014 0.000 0.802 218 K CB 1.524 34.012 32.500 -0.019 0.000 1.171 218 K HN 0.288 nan 8.250 nan 0.000 0.426 219 N N 2.662 121.366 118.700 0.007 0.000 2.425 219 N HA 0.390 5.129 4.740 -0.002 0.000 0.268 219 N C -0.463 175.054 175.510 0.012 0.000 0.991 219 N CA -0.361 52.702 53.050 0.021 0.000 0.931 219 N CB 1.294 39.796 38.487 0.025 0.000 1.130 219 N HN 0.403 nan 8.380 nan 0.000 0.493 220 I N 2.216 122.809 120.570 0.039 0.000 2.378 220 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 220 I C -0.315 175.822 176.117 0.033 0.000 0.992 220 I CA -0.826 60.492 61.300 0.030 0.000 1.154 220 I CB 1.860 39.915 38.000 0.092 0.000 1.315 220 I HN 0.201 nan 8.210 nan 0.000 0.448 221 L N 8.083 129.304 121.223 -0.003 0.000 2.295 221 L HA 0.579 4.918 4.340 -0.002 0.000 0.285 221 L C -0.743 176.169 176.870 0.069 0.000 1.035 221 L CA -0.334 54.537 54.840 0.051 0.000 0.806 221 L CB 1.388 43.495 42.059 0.080 0.000 1.214 221 L HN 0.321 nan 8.230 nan 0.000 0.426 222 V N 5.535 125.507 119.914 0.097 0.000 2.384 222 V HA 0.355 4.474 4.120 -0.002 0.000 0.287 222 V C -0.643 175.559 176.094 0.180 0.000 1.020 222 V CA -0.446 61.920 62.300 0.110 0.000 0.850 222 V CB 1.162 33.014 31.823 0.049 0.000 0.987 222 V HN 0.610 nan 8.190 nan 0.000 0.436 223 F N 4.326 124.322 119.950 0.077 0.000 2.375 223 F HA 0.575 5.102 4.527 -0.000 0.000 0.361 223 F C -0.265 175.642 175.800 0.179 0.000 1.117 223 F CA -0.357 57.737 58.000 0.156 0.000 1.037 223 F CB 1.071 40.187 39.000 0.195 0.000 1.192 223 F HN 0.523 nan 8.300 nan 0.000 0.452 224 D N 7.169 127.525 120.400 -0.074 0.000 2.446 224 D HA 0.205 4.844 4.640 -0.002 0.000 0.251 224 D C -1.714 174.624 176.300 0.063 0.000 1.137 224 D CA -0.320 53.688 54.000 0.014 0.000 0.890 224 D CB 1.259 42.051 40.800 -0.014 0.000 1.071 224 D HN 0.517 nan 8.370 nan 0.000 0.528 225 L N 4.460 125.738 121.223 0.093 0.000 2.301 225 L HA 0.678 5.017 4.340 -0.002 0.000 0.278 225 L C 0.427 177.358 176.870 0.102 0.000 1.022 225 L CA -0.161 54.742 54.840 0.106 0.000 0.854 225 L CB 1.148 43.228 42.059 0.035 0.000 1.226 225 L HN 0.398 nan 8.230 nan 0.000 0.429 226 G N 2.182 111.032 108.800 0.084 0.000 3.134 226 G HA2 0.423 4.382 3.960 -0.002 0.000 0.158 226 G HA3 0.423 4.382 3.960 -0.002 0.000 0.158 226 G C 0.640 175.580 174.900 0.067 0.000 1.334 226 G CA 0.066 45.213 45.100 0.079 0.000 1.001 226 G HN 0.613 nan 8.290 nan 0.000 0.600 227 G N -1.037 107.820 108.800 0.095 0.000 2.459 227 G HA2 0.324 4.283 3.960 -0.002 0.000 0.213 227 G HA3 0.324 4.283 3.960 -0.002 0.000 0.213 227 G C 1.236 176.150 174.900 0.023 0.000 1.155 227 G CA 1.446 46.602 45.100 0.093 0.000 0.811 227 G HN 1.022 nan 8.290 nan 0.000 0.534 228 G N -0.808 108.009 108.800 0.028 0.000 2.815 228 G HA2 0.376 4.335 3.960 -0.002 0.000 0.215 228 G HA3 0.376 4.335 3.960 -0.002 0.000 0.215 228 G C 0.432 175.313 174.900 -0.031 0.000 1.054 228 G CA 0.994 46.091 45.100 -0.004 0.000 0.832 228 G HN 0.722 nan 8.290 nan 0.000 0.557 229 T N -2.087 112.468 114.554 0.002 0.000 2.909 229 T HA 0.653 5.002 4.350 -0.002 0.000 0.299 229 T C -1.726 173.032 174.700 0.097 0.000 1.073 229 T CA -0.903 61.206 62.100 0.016 0.000 0.999 229 T CB 2.584 71.463 68.868 0.019 0.000 1.098 229 T HN 0.084 nan 8.240 nan 0.000 0.477 230 F N 2.236 122.125 119.950 -0.100 0.000 2.449 230 F HA 0.658 5.183 4.527 -0.002 0.000 0.342 230 F C -1.340 174.378 175.800 -0.137 0.000 1.127 230 F CA -1.515 56.395 58.000 -0.150 0.000 0.975 230 F CB 1.209 40.115 39.000 -0.156 0.000 1.146 230 F HN 0.608 nan 8.300 nan 0.000 0.444 231 D N 5.422 125.521 120.400 -0.501 0.000 2.505 231 D HA 0.495 5.134 4.640 -0.002 0.000 0.249 231 D C -1.039 174.856 176.300 -0.676 0.000 1.082 231 D CA -0.127 53.565 54.000 -0.514 0.000 0.839 231 D CB 2.770 43.490 40.800 -0.134 0.000 1.317 231 D HN 0.263 nan 8.370 nan 0.000 0.497 232 V N 1.163 120.721 119.914 -0.594 0.000 2.495 232 V HA 0.605 4.724 4.120 -0.002 0.000 0.298 232 V C -0.039 175.975 176.094 -0.133 0.000 1.031 232 V CA -0.569 61.532 62.300 -0.332 0.000 0.871 232 V CB 1.868 33.520 31.823 -0.286 0.000 0.988 232 V HN 0.480 nan 8.190 nan 0.000 0.432 233 S N 4.256 119.932 115.700 -0.039 0.000 2.557 233 S HA 0.654 5.123 4.470 -0.002 0.000 0.291 233 S C -0.878 173.747 174.600 0.042 0.000 1.116 233 S CA -0.459 57.743 58.200 0.003 0.000 0.992 233 S CB 1.807 65.006 63.200 -0.001 0.000 1.028 233 S HN 0.657 nan 8.310 nan 0.000 0.484 234 L N 4.668 125.922 121.223 0.051 0.000 2.264 234 L HA 0.574 4.913 4.340 -0.002 0.000 0.289 234 L C -1.247 175.665 176.870 0.070 0.000 1.044 234 L CA -0.193 54.688 54.840 0.068 0.000 0.807 234 L CB 0.242 42.346 42.059 0.075 0.000 1.192 234 L HN 0.573 nan 8.230 nan 0.000 0.425 235 L N 3.961 125.235 121.223 0.085 0.000 2.325 235 L HA 0.519 4.858 4.340 -0.002 0.000 0.278 235 L C 0.171 177.113 176.870 0.121 0.000 1.023 235 L CA -0.592 54.322 54.840 0.123 0.000 0.811 235 L CB 1.818 43.985 42.059 0.180 0.000 1.249 235 L HN 0.528 nan 8.230 nan 0.000 0.431 236 T N 2.335 116.958 114.554 0.114 0.000 2.859 236 T HA 0.558 4.907 4.350 -0.002 0.000 0.281 236 T C -0.775 173.956 174.700 0.051 0.000 1.005 236 T CA -0.416 61.726 62.100 0.070 0.000 1.025 236 T CB 1.105 69.996 68.868 0.038 0.000 0.977 236 T HN 0.362 nan 8.240 nan 0.000 0.458 237 I N 4.121 124.669 120.570 -0.038 0.000 2.378 237 I HA 0.610 4.779 4.170 -0.002 0.000 0.291 237 I C -1.198 174.817 176.117 -0.169 0.000 0.992 237 I CA -0.481 60.674 61.300 -0.241 0.000 1.154 237 I CB 1.599 39.371 38.000 -0.380 0.000 1.315 237 I HN 0.617 nan 8.210 nan 0.000 0.448 238 D N 6.137 126.431 120.400 -0.176 0.000 2.575 238 D HA 0.379 5.018 4.640 -0.002 0.000 0.250 238 D C -0.417 175.812 176.300 -0.118 0.000 1.279 238 D CA -0.004 53.927 54.000 -0.114 0.000 0.925 238 D CB 0.574 41.335 40.800 -0.065 0.000 1.261 238 D HN 0.514 nan 8.370 nan 0.000 0.567 239 N N 3.079 121.716 118.700 -0.106 0.000 2.741 239 N HA -0.173 4.566 4.740 -0.002 0.000 0.251 239 N C 0.874 176.322 175.510 -0.102 0.000 1.112 239 N CA 1.505 54.505 53.050 -0.085 0.000 0.750 239 N CB -1.255 37.199 38.487 -0.056 0.000 1.119 239 N HN 0.938 nan 8.380 nan 0.000 0.561 240 G N -2.583 106.116 108.800 -0.168 0.000 2.159 240 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.227 240 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.227 240 G C -0.249 174.519 174.900 -0.220 0.000 0.986 240 G CA 0.115 45.101 45.100 -0.189 0.000 0.651 240 G HN 0.518 nan 8.290 nan 0.000 0.523 241 V N 1.278 121.051 119.914 -0.236 0.000 2.378 241 V HA 0.666 4.785 4.120 -0.002 0.000 0.288 241 V C 0.091 176.057 176.094 -0.213 0.000 1.016 241 V CA -0.950 61.260 62.300 -0.150 0.000 0.840 241 V CB 1.062 32.852 31.823 -0.055 0.000 0.994 241 V HN 0.220 nan 8.190 nan 0.000 0.431 242 F N 3.196 123.151 119.950 0.008 0.000 2.384 242 F HA 0.509 5.034 4.527 -0.002 0.000 0.338 242 F C 0.674 176.479 175.800 0.010 0.000 1.103 242 F CA -0.174 57.832 58.000 0.010 0.000 1.157 242 F CB 1.066 40.072 39.000 0.010 0.000 1.167 242 F HN 0.629 nan 8.300 nan 0.000 0.529 243 E N 1.535 121.855 120.200 0.199 0.000 2.256 243 E HA 0.472 4.821 4.350 -0.002 0.000 0.268 243 E C -1.771 174.902 176.600 0.122 0.000 0.877 243 E CA -0.936 55.543 56.400 0.133 0.000 0.757 243 E CB 1.921 31.668 29.700 0.079 0.000 1.183 243 E HN 0.351 nan 8.360 nan 0.000 0.418 244 V N 4.905 124.873 119.914 0.091 0.000 2.421 244 V HA -0.030 4.089 4.120 -0.002 0.000 0.271 244 V C 1.095 177.225 176.094 0.061 0.000 1.031 244 V CA 0.036 62.376 62.300 0.067 0.000 1.032 244 V CB 0.656 32.507 31.823 0.046 0.000 1.009 244 V HN 0.729 nan 8.190 nan 0.000 0.477 245 V N 4.224 124.175 119.914 0.061 0.000 2.379 245 V HA 0.258 4.377 4.120 -0.002 0.000 0.243 245 V C 0.964 177.086 176.094 0.047 0.000 1.035 245 V CA 1.574 63.905 62.300 0.052 0.000 1.035 245 V CB -0.148 31.707 31.823 0.053 0.000 0.673 245 V HN 0.916 nan 8.190 nan 0.000 0.457 246 A N -0.341 122.507 122.820 0.047 0.000 2.587 246 A HA 0.749 5.068 4.320 -0.002 0.000 0.293 246 A C -0.407 177.196 177.584 0.032 0.000 1.087 246 A CA 0.171 52.231 52.037 0.039 0.000 0.692 246 A CB 1.839 20.862 19.000 0.038 0.000 1.291 246 A HN 0.327 nan 8.150 nan 0.000 0.407 247 T N -0.486 114.080 114.554 0.020 0.000 2.933 247 T HA 0.739 5.088 4.350 -0.002 0.000 0.305 247 T C -0.818 173.851 174.700 -0.051 0.000 1.092 247 T CA -0.732 61.367 62.100 -0.002 0.000 1.008 247 T CB 1.801 70.702 68.868 0.054 0.000 1.102 247 T HN 0.705 nan 8.240 nan 0.000 0.469 248 N N -0.023 118.609 118.700 -0.113 0.000 3.278 248 N HA 0.842 5.581 4.740 -0.002 0.000 0.307 248 N C -0.181 175.147 175.510 -0.302 0.000 1.551 248 N CA 0.408 53.360 53.050 -0.163 0.000 0.794 248 N CB 1.979 40.400 38.487 -0.112 0.000 1.770 248 N HN 1.315 nan 8.380 nan 0.000 0.612 249 G N 0.134 108.747 108.800 -0.312 0.000 2.332 249 G HA2 0.113 4.072 3.960 -0.002 0.000 0.265 249 G HA3 0.113 4.072 3.960 -0.002 0.000 0.265 249 G C -2.274 172.537 174.900 -0.147 0.000 1.329 249 G CA -0.391 44.424 45.100 -0.474 0.000 0.949 249 G HN 0.598 nan 8.290 nan 0.000 0.476 250 D N -0.559 119.814 120.400 -0.044 0.000 2.764 250 D HA 0.498 5.137 4.640 -0.002 0.000 0.227 250 D C 1.385 177.686 176.300 0.001 0.000 1.347 250 D CA 0.463 54.491 54.000 0.047 0.000 0.953 250 D CB 1.375 42.275 40.800 0.167 0.000 1.476 250 D HN 0.714 nan 8.370 nan 0.000 0.585 251 T N 0.480 114.992 114.554 -0.069 0.000 3.113 251 T HA -0.032 4.317 4.350 -0.002 0.000 0.263 251 T C 0.565 174.993 174.700 -0.452 0.000 1.143 251 T CA 0.937 62.906 62.100 -0.218 0.000 1.090 251 T CB -0.267 68.448 68.868 -0.255 0.000 0.922 251 T HN 0.441 nan 8.240 nan 0.000 0.521 252 H N -0.254 118.806 119.070 -0.016 0.000 2.674 252 H HA 0.630 5.185 4.556 -0.001 0.000 0.235 252 H C -1.120 174.175 175.328 -0.055 0.000 1.330 252 H CA -0.643 55.373 56.048 -0.053 0.000 1.052 252 H CB 0.486 30.184 29.762 -0.107 0.000 1.954 252 H HN 0.190 nan 8.280 nan 0.000 0.566 253 L N 0.653 121.885 121.223 0.015 0.000 2.476 253 L HA 0.794 5.133 4.340 -0.002 0.000 0.269 253 L C -0.323 176.499 176.870 -0.079 0.000 0.965 253 L CA -0.071 54.755 54.840 -0.023 0.000 0.845 253 L CB 1.477 43.565 42.059 0.049 0.000 1.259 253 L HN 0.338 nan 8.230 nan 0.000 0.403 254 G N 1.787 110.434 108.800 -0.254 0.000 2.488 254 G HA2 0.399 4.358 3.960 -0.002 0.000 0.301 254 G HA3 0.399 4.358 3.960 -0.002 0.000 0.301 254 G C 0.293 174.802 174.900 -0.652 0.000 1.339 254 G CA -0.126 44.800 45.100 -0.290 0.000 0.803 254 G HN 0.808 nan 8.290 nan 0.000 0.482 255 G N -0.616 107.949 108.800 -0.391 0.000 2.499 255 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.221 255 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.221 255 G C 1.175 175.965 174.900 -0.184 0.000 1.109 255 G CA 1.638 46.576 45.100 -0.270 0.000 0.749 255 G HN 0.670 nan 8.290 nan 0.000 0.568 256 E N 0.489 120.603 120.200 -0.144 0.000 2.150 256 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 256 E C 1.860 178.418 176.600 -0.070 0.000 0.985 256 E CA 0.907 57.278 56.400 -0.048 0.000 0.814 256 E CB -0.010 29.681 29.700 -0.015 0.000 0.752 256 E HN 0.422 nan 8.360 nan 0.000 0.466 257 D N 0.280 120.555 120.400 -0.209 0.000 2.178 257 D HA -0.124 4.515 4.640 -0.002 0.000 0.202 257 D C 1.667 177.972 176.300 0.009 0.000 0.974 257 D CA 0.896 54.805 54.000 -0.152 0.000 0.841 257 D CB -0.076 40.592 40.800 -0.220 0.000 0.953 257 D HN 0.180 nan 8.370 nan 0.000 0.478 258 F N 1.811 121.824 119.950 0.106 0.000 2.206 258 F HA -0.037 4.489 4.527 -0.002 0.000 0.298 258 F C 2.123 178.044 175.800 0.201 0.000 1.090 258 F CA 0.267 58.348 58.000 0.136 0.000 1.323 258 F CB -0.941 38.230 39.000 0.285 0.000 1.028 258 F HN -0.172 nan 8.300 nan 0.000 0.492 259 D N -0.045 120.554 120.400 0.332 0.000 2.123 259 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 259 D C 2.161 178.573 176.300 0.185 0.000 0.992 259 D CA 1.226 55.371 54.000 0.242 0.000 0.833 259 D CB -0.405 40.485 40.800 0.149 0.000 0.954 259 D HN 0.231 nan 8.370 nan 0.000 0.455 260 Q N 0.098 119.979 119.800 0.135 0.000 2.187 260 Q HA 0.018 4.357 4.340 -0.002 0.000 0.199 260 Q C 1.901 177.963 176.000 0.104 0.000 0.957 260 Q CA 0.805 56.668 55.803 0.099 0.000 0.857 260 Q CB 0.175 28.948 28.738 0.059 0.000 0.929 260 Q HN -0.026 nan 8.270 nan 0.000 0.453 261 R N -0.708 119.861 120.500 0.114 0.000 2.096 261 R HA -0.029 4.310 4.340 -0.002 0.000 0.235 261 R C 1.951 178.309 176.300 0.097 0.000 1.127 261 R CA 1.107 57.254 56.100 0.078 0.000 0.968 261 R CB -0.625 29.698 30.300 0.038 0.000 0.861 261 R HN 0.206 nan 8.270 nan 0.000 0.440 262 V N 0.717 120.730 119.914 0.165 0.000 2.871 262 V HA -0.126 3.993 4.120 -0.002 0.000 0.256 262 V C 2.219 178.470 176.094 0.260 0.000 1.082 262 V CA 1.127 63.553 62.300 0.211 0.000 1.105 262 V CB -0.338 31.681 31.823 0.327 0.000 0.713 262 V HN 0.215 nan 8.190 nan 0.000 0.473 263 M N 0.134 119.859 119.600 0.208 0.000 2.160 263 M HA -0.112 4.367 4.480 -0.002 0.000 0.264 263 M C 2.306 178.704 176.300 0.164 0.000 1.073 263 M CA 1.772 57.188 55.300 0.193 0.000 1.142 263 M CB -0.380 32.296 32.600 0.126 0.000 1.358 263 M HN 0.488 nan 8.290 nan 0.000 0.422 264 E N -0.172 120.102 120.200 0.123 0.000 2.086 264 E HA -0.338 4.011 4.350 -0.002 0.000 0.200 264 E C 1.758 178.418 176.600 0.101 0.000 1.012 264 E CA 2.184 58.643 56.400 0.098 0.000 0.812 264 E CB -0.897 28.845 29.700 0.070 0.000 0.743 264 E HN 0.612 nan 8.360 nan 0.000 0.453 265 H N 0.093 119.152 119.070 -0.018 0.000 2.319 265 H HA -0.165 4.390 4.556 -0.001 0.000 0.297 265 H C 1.568 176.846 175.328 -0.083 0.000 1.097 265 H CA 2.143 58.119 56.048 -0.119 0.000 1.285 265 H CB -0.266 29.332 29.762 -0.273 0.000 1.368 265 H HN 0.180 nan 8.280 nan 0.000 0.495 266 F N -0.440 119.498 119.950 -0.020 0.000 2.367 266 F HA 0.072 4.598 4.527 -0.002 0.000 0.298 266 F C 2.309 178.199 175.800 0.151 0.000 1.094 266 F CA 0.508 58.524 58.000 0.027 0.000 1.409 266 F CB -0.292 38.820 39.000 0.186 0.000 1.064 266 F HN 0.206 nan 8.300 nan 0.000 0.528 267 I N -0.161 120.574 120.570 0.275 0.000 2.163 267 I HA -0.284 3.885 4.170 -0.002 0.000 0.240 267 I C 2.391 178.630 176.117 0.204 0.000 1.081 267 I CA 1.306 62.745 61.300 0.232 0.000 1.353 267 I CB -0.354 37.730 38.000 0.140 0.000 1.054 267 I HN -0.040 nan 8.210 nan 0.000 0.407 268 K N 0.232 120.701 120.400 0.115 0.000 2.032 268 K HA -0.236 4.083 4.320 -0.002 0.000 0.209 268 K C 2.128 178.769 176.600 0.069 0.000 1.048 268 K CA 1.483 57.815 56.287 0.075 0.000 0.927 268 K CB -0.400 32.123 32.500 0.040 0.000 0.712 268 K HN 0.134 nan 8.250 nan 0.000 0.441 269 L N 0.321 121.562 121.223 0.030 0.000 2.017 269 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 269 L C 2.216 179.164 176.870 0.129 0.000 1.073 269 L CA 1.605 56.462 54.840 0.027 0.000 0.745 269 L CB -0.591 41.426 42.059 -0.071 0.000 0.894 269 L HN 0.139 nan 8.230 nan 0.000 0.432 270 Y N 0.337 120.712 120.300 0.124 0.000 2.165 270 Y HA -0.362 4.187 4.550 -0.002 0.000 0.286 270 Y C 2.698 178.661 175.900 0.105 0.000 1.155 270 Y CA 2.349 60.545 58.100 0.160 0.000 1.164 270 Y CB -0.201 38.454 38.460 0.326 0.000 0.978 270 Y HN 0.222 nan 8.280 nan 0.000 0.513 271 K N 0.687 121.195 120.400 0.179 0.000 2.020 271 K HA -0.235 4.084 4.320 -0.002 0.000 0.212 271 K C 2.307 178.912 176.600 0.007 0.000 1.050 271 K CA 2.701 59.035 56.287 0.079 0.000 0.929 271 K CB -0.541 32.009 32.500 0.083 0.000 0.714 271 K HN 0.189 nan 8.250 nan 0.000 0.443 272 K N 1.104 121.510 120.400 0.010 0.000 2.360 272 K HA -0.093 4.226 4.320 -0.002 0.000 0.201 272 K C 1.878 178.452 176.600 -0.043 0.000 1.046 272 K CA 1.852 58.133 56.287 -0.010 0.000 0.945 272 K CB -0.409 32.091 32.500 -0.000 0.000 0.750 272 K HN 0.328 nan 8.250 nan 0.000 0.464 273 K N -0.841 119.505 120.400 -0.089 0.000 2.353 273 K HA 0.016 4.335 4.320 -0.002 0.000 0.195 273 K C 1.258 177.748 176.600 -0.182 0.000 1.031 273 K CA 1.233 57.441 56.287 -0.131 0.000 1.079 273 K CB 0.839 33.250 32.500 -0.149 0.000 0.857 273 K HN 0.624 nan 8.250 nan 0.000 0.535 274 T N -6.474 107.958 114.554 -0.203 0.000 3.200 274 T HA 0.165 4.514 4.350 -0.002 0.000 0.259 274 T C 1.307 175.958 174.700 -0.081 0.000 0.855 274 T CA 0.558 62.541 62.100 -0.196 0.000 0.865 274 T CB 0.810 69.429 68.868 -0.415 0.000 1.270 274 T HN 0.138 nan 8.240 nan 0.000 0.563 275 G N 2.236 111.003 108.800 -0.055 0.000 2.268 275 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.240 275 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.240 275 G C 0.041 174.971 174.900 0.050 0.000 1.010 275 G CA 0.117 45.220 45.100 0.005 0.000 0.618 275 G HN 0.683 nan 8.290 nan 0.000 0.516 276 K N 1.568 122.018 120.400 0.083 0.000 2.350 276 K HA 0.319 4.638 4.320 -0.002 0.000 0.279 276 K C -0.842 175.829 176.600 0.118 0.000 1.027 276 K CA -0.302 56.089 56.287 0.173 0.000 0.969 276 K CB 1.041 33.764 32.500 0.373 0.000 0.954 276 K HN 0.219 nan 8.250 nan 0.000 0.474 277 D N 2.681 123.101 120.400 0.033 0.000 2.359 277 D HA 0.033 4.672 4.640 -0.002 0.000 0.230 277 D C 0.521 176.649 176.300 -0.287 0.000 1.118 277 D CA -0.178 53.797 54.000 -0.042 0.000 0.844 277 D CB 1.618 42.416 40.800 -0.003 0.000 1.059 277 D HN 0.140 nan 8.370 nan 0.000 0.493 278 V N 4.782 124.458 119.914 -0.397 0.000 3.306 278 V HA -0.014 4.105 4.120 -0.002 0.000 0.264 278 V C 1.456 177.241 176.094 -0.515 0.000 1.149 278 V CA 0.899 62.672 62.300 -0.878 0.000 1.143 278 V CB -0.265 31.082 31.823 -0.793 0.000 0.767 278 V HN 0.360 nan 8.190 nan 0.000 0.476 279 R N 0.011 120.370 120.500 -0.235 0.000 2.541 279 R HA 0.157 4.496 4.340 -0.002 0.000 0.245 279 R C 1.713 177.980 176.300 -0.055 0.000 1.154 279 R CA 0.107 56.144 56.100 -0.105 0.000 1.179 279 R CB -0.081 30.195 30.300 -0.040 0.000 1.189 279 R HN 0.440 nan 8.270 nan 0.000 0.526 280 K N -0.118 120.247 120.400 -0.058 0.000 2.202 280 K HA -0.005 4.315 4.320 -0.002 0.000 0.201 280 K C 0.309 176.958 176.600 0.082 0.000 1.051 280 K CA 0.388 56.704 56.287 0.048 0.000 0.977 280 K CB 0.303 32.882 32.500 0.132 0.000 0.792 280 K HN 0.061 nan 8.250 nan 0.000 0.469 281 D N 0.487 120.950 120.400 0.105 0.000 2.264 281 D HA 0.049 4.688 4.640 -0.002 0.000 0.250 281 D C 0.247 176.559 176.300 0.020 0.000 1.113 281 D CA 0.082 54.139 54.000 0.096 0.000 0.871 281 D CB 1.327 42.237 40.800 0.182 0.000 1.167 281 D HN -0.073 nan 8.370 nan 0.000 0.447 282 N N 2.114 120.832 118.700 0.030 0.000 2.220 282 N HA -0.000 4.739 4.740 -0.002 0.000 0.182 282 N C 1.463 176.987 175.510 0.024 0.000 1.023 282 N CA 0.466 53.534 53.050 0.030 0.000 0.856 282 N CB 0.314 38.827 38.487 0.045 0.000 0.997 282 N HN 0.260 nan 8.380 nan 0.000 0.429 283 R N -0.031 120.483 120.500 0.024 0.000 2.189 283 R HA 0.034 4.373 4.340 -0.002 0.000 0.223 283 R C 1.876 178.187 176.300 0.018 0.000 1.092 283 R CA 0.941 57.055 56.100 0.023 0.000 0.989 283 R CB -0.053 30.262 30.300 0.025 0.000 0.876 283 R HN 0.233 nan 8.270 nan 0.000 0.457 284 A N 0.406 123.217 122.820 -0.015 0.000 1.874 284 A HA -0.058 4.261 4.320 -0.002 0.000 0.214 284 A C 2.226 179.826 177.584 0.026 0.000 1.189 284 A CA 0.911 52.907 52.037 -0.068 0.000 0.615 284 A CB -0.301 18.504 19.000 -0.326 0.000 0.830 284 A HN 0.092 nan 8.150 nan 0.000 0.443 285 V N 0.428 120.333 119.914 -0.015 0.000 2.407 285 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 285 V C 2.683 178.792 176.094 0.025 0.000 1.055 285 V CA 2.285 64.596 62.300 0.019 0.000 1.049 285 V CB -0.965 30.861 31.823 0.005 0.000 0.662 285 V HN 0.788 nan 8.190 nan 0.000 0.455 286 Q N 0.250 120.063 119.800 0.021 0.000 2.119 286 Q HA -0.223 4.116 4.340 -0.002 0.000 0.201 286 Q C 2.229 178.227 176.000 -0.002 0.000 0.972 286 Q CA 1.605 57.414 55.803 0.011 0.000 0.847 286 Q CB 0.000 28.750 28.738 0.019 0.000 0.903 286 Q HN 0.638 nan 8.270 nan 0.000 0.433 287 K N 0.077 120.487 120.400 0.017 0.000 2.062 287 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 287 K C 2.022 178.578 176.600 -0.074 0.000 1.051 287 K CA 0.964 57.248 56.287 -0.005 0.000 0.941 287 K CB -0.166 32.362 32.500 0.047 0.000 0.719 287 K HN 0.113 nan 8.250 nan 0.000 0.440 288 L N 1.778 122.958 121.223 -0.072 0.000 2.042 288 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 288 L C 2.373 179.162 176.870 -0.135 0.000 1.076 288 L CA 1.697 56.399 54.840 -0.229 0.000 0.749 288 L CB -0.371 41.575 42.059 -0.188 0.000 0.893 288 L HN 0.080 nan 8.230 nan 0.000 0.432 289 R N -0.641 119.827 120.500 -0.054 0.000 2.062 289 R HA -0.212 4.127 4.340 -0.002 0.000 0.231 289 R C 2.567 178.847 176.300 -0.034 0.000 1.136 289 R CA 1.727 57.814 56.100 -0.022 0.000 0.948 289 R CB -0.351 29.945 30.300 -0.008 0.000 0.845 289 R HN 0.383 nan 8.270 nan 0.000 0.430 290 R N 0.356 120.826 120.500 -0.050 0.000 2.091 290 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 290 R C 1.797 178.061 176.300 -0.060 0.000 1.136 290 R CA 1.910 57.978 56.100 -0.054 0.000 0.959 290 R CB -0.135 30.130 30.300 -0.058 0.000 0.856 290 R HN 0.241 nan 8.270 nan 0.000 0.437 291 E N 0.198 120.343 120.200 -0.092 0.000 2.110 291 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 291 E C 2.074 178.622 176.600 -0.087 0.000 0.988 291 E CA 1.213 57.545 56.400 -0.113 0.000 0.804 291 E CB -0.190 29.392 29.700 -0.197 0.000 0.745 291 E HN 0.251 nan 8.360 nan 0.000 0.458 292 V N 1.214 121.090 119.914 -0.063 0.000 2.515 292 V HA -0.202 3.917 4.120 -0.002 0.000 0.250 292 V C 2.402 178.509 176.094 0.021 0.000 1.058 292 V CA 1.733 64.043 62.300 0.017 0.000 1.064 292 V CB -0.322 31.554 31.823 0.089 0.000 0.675 292 V HN 0.269 nan 8.190 nan 0.000 0.461 293 E N 0.171 120.375 120.200 0.007 0.000 2.047 293 E HA -0.243 4.106 4.350 -0.002 0.000 0.191 293 E C 2.278 178.859 176.600 -0.032 0.000 0.987 293 E CA 1.300 57.705 56.400 0.008 0.000 0.799 293 E CB -0.008 29.703 29.700 0.019 0.000 0.752 293 E HN 0.528 nan 8.360 nan 0.000 0.449 294 K N 0.092 120.466 120.400 -0.044 0.000 2.009 294 K HA -0.160 4.159 4.320 -0.002 0.000 0.210 294 K C 2.139 178.694 176.600 -0.076 0.000 1.049 294 K CA 1.297 57.549 56.287 -0.059 0.000 0.929 294 K CB -0.211 32.256 32.500 -0.054 0.000 0.714 294 K HN 0.147 nan 8.250 nan 0.000 0.440 295 A N 1.727 124.504 122.820 -0.072 0.000 1.883 295 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 295 A C 2.033 179.520 177.584 -0.162 0.000 1.186 295 A CA 1.973 53.962 52.037 -0.081 0.000 0.624 295 A CB -0.550 18.428 19.000 -0.036 0.000 0.822 295 A HN 0.296 nan 8.150 nan 0.000 0.444 296 K N -0.628 119.644 120.400 -0.212 0.000 2.034 296 K HA -0.270 4.049 4.320 -0.002 0.000 0.214 296 K C 2.308 178.719 176.600 -0.315 0.000 1.051 296 K CA 2.044 58.071 56.287 -0.433 0.000 0.931 296 K CB -0.238 32.093 32.500 -0.280 0.000 0.715 296 K HN 0.376 nan 8.250 nan 0.000 0.446 297 R N -0.113 120.285 120.500 -0.170 0.000 2.083 297 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 297 R C 2.327 178.551 176.300 -0.127 0.000 1.137 297 R CA 1.731 57.757 56.100 -0.124 0.000 0.951 297 R CB -0.499 29.744 30.300 -0.095 0.000 0.851 297 R HN 0.410 nan 8.270 nan 0.000 0.434 298 A N 0.619 123.367 122.820 -0.120 0.000 1.917 298 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 298 A C 2.022 179.530 177.584 -0.127 0.000 1.182 298 A CA 1.479 53.453 52.037 -0.103 0.000 0.633 298 A CB -0.690 18.260 19.000 -0.082 0.000 0.819 298 A HN 0.320 nan 8.150 nan 0.000 0.448 299 L N -0.067 121.048 121.223 -0.180 0.000 2.622 299 L HA -0.045 4.294 4.340 -0.002 0.000 0.233 299 L C 2.104 178.867 176.870 -0.178 0.000 1.156 299 L CA 0.571 55.294 54.840 -0.194 0.000 0.866 299 L CB -0.163 41.730 42.059 -0.276 0.000 0.980 299 L HN 0.285 nan 8.230 nan 0.000 0.448 300 S N -1.028 114.581 115.700 -0.151 0.000 2.496 300 S HA -0.043 4.426 4.470 -0.002 0.000 0.224 300 S C 1.878 176.411 174.600 -0.111 0.000 0.996 300 S CA 1.036 59.171 58.200 -0.108 0.000 0.927 300 S CB 0.188 63.342 63.200 -0.077 0.000 0.774 300 S HN 0.610 nan 8.310 nan 0.000 0.524 301 S N -0.578 115.050 115.700 -0.120 0.000 2.589 301 S HA 0.343 4.812 4.470 -0.002 0.000 0.235 301 S C 0.363 174.884 174.600 -0.132 0.000 1.051 301 S CA -0.536 57.600 58.200 -0.107 0.000 0.978 301 S CB 0.405 63.564 63.200 -0.068 0.000 0.929 301 S HN 0.277 nan 8.310 nan 0.000 0.523 302 Q N -0.347 119.358 119.800 -0.159 0.000 2.418 302 Q HA 0.509 4.848 4.340 -0.002 0.000 0.276 302 Q C -0.039 175.812 176.000 -0.248 0.000 1.081 302 Q CA -0.853 54.871 55.803 -0.131 0.000 0.864 302 Q CB 1.105 29.812 28.738 -0.052 0.000 1.384 302 Q HN 0.252 nan 8.270 nan 0.000 0.467 303 H N -0.682 118.392 119.070 0.007 0.000 2.750 303 H HA 0.234 4.789 4.556 -0.002 0.000 0.263 303 H C -0.265 175.079 175.328 0.027 0.000 0.964 303 H CA 0.492 56.552 56.048 0.020 0.000 1.205 303 H CB 1.294 31.068 29.762 0.020 0.000 1.454 303 H HN 0.445 nan 8.280 nan 0.000 0.503 304 Q N -0.266 119.596 119.800 0.104 0.000 2.451 304 Q HA 0.712 5.051 4.340 -0.002 0.000 0.281 304 Q C -1.198 174.824 176.000 0.037 0.000 1.099 304 Q CA -0.734 55.115 55.803 0.076 0.000 0.806 304 Q CB 3.422 32.207 28.738 0.078 0.000 1.419 304 Q HN 0.238 nan 8.270 nan 0.000 0.427 305 A N 0.943 123.788 122.820 0.040 0.000 2.498 305 A HA 0.765 5.084 4.320 -0.002 0.000 0.298 305 A C -1.294 176.307 177.584 0.028 0.000 1.075 305 A CA -0.777 51.270 52.037 0.016 0.000 0.714 305 A CB 1.487 20.478 19.000 -0.015 0.000 1.299 305 A HN 0.634 nan 8.150 nan 0.000 0.407 306 R N 0.366 120.869 120.500 0.004 0.000 2.297 306 R HA 0.485 4.825 4.340 -0.002 0.000 0.308 306 R C -1.332 174.951 176.300 -0.028 0.000 1.029 306 R CA -0.247 55.849 56.100 -0.006 0.000 0.929 306 R CB 0.822 31.117 30.300 -0.009 0.000 1.046 306 R HN 0.527 nan 8.270 nan 0.000 0.461 307 I N 2.551 123.093 120.570 -0.046 0.000 2.412 307 I HA 0.184 4.353 4.170 -0.002 0.000 0.279 307 I C -0.335 175.795 176.117 0.021 0.000 1.063 307 I CA 0.049 61.302 61.300 -0.079 0.000 1.193 307 I CB 1.272 39.141 38.000 -0.219 0.000 1.370 307 I HN 0.426 nan 8.210 nan 0.000 0.479 308 E N 6.056 126.253 120.200 -0.004 0.000 2.158 308 E HA 0.666 5.015 4.350 -0.002 0.000 0.271 308 E C -0.974 175.626 176.600 -0.000 0.000 0.911 308 E CA -0.475 55.945 56.400 0.033 0.000 0.767 308 E CB 1.778 31.484 29.700 0.010 0.000 1.120 308 E HN 0.416 nan 8.360 nan 0.000 0.405 309 I N 2.540 123.127 120.570 0.028 0.000 2.447 309 I HA 0.245 4.414 4.170 -0.002 0.000 0.287 309 I C -0.175 176.009 176.117 0.112 0.000 1.023 309 I CA -0.630 60.676 61.300 0.010 0.000 1.083 309 I CB 1.834 39.763 38.000 -0.119 0.000 1.245 309 I HN 0.401 nan 8.210 nan 0.000 0.434 310 E N 3.965 124.221 120.200 0.093 0.000 2.289 310 E HA 0.250 4.599 4.350 -0.002 0.000 0.278 310 E C 0.238 176.916 176.600 0.129 0.000 1.032 310 E CA 0.067 56.529 56.400 0.103 0.000 0.854 310 E CB 0.796 30.534 29.700 0.063 0.000 1.046 310 E HN 0.709 nan 8.360 nan 0.000 0.409 311 S N 2.601 118.389 115.700 0.147 0.000 3.490 311 S HA -0.232 4.237 4.470 -0.002 0.000 0.301 311 S C 0.509 175.219 174.600 0.184 0.000 1.233 311 S CA 0.577 58.857 58.200 0.133 0.000 0.914 311 S CB -1.379 61.867 63.200 0.076 0.000 1.047 311 S HN 0.756 nan 8.310 nan 0.000 0.602 312 F N 1.195 121.197 119.950 0.087 0.000 2.024 312 F HA -0.033 4.494 4.527 -0.001 0.000 0.296 312 F C 0.678 176.564 175.800 0.143 0.000 1.137 312 F CA 2.346 60.388 58.000 0.071 0.000 1.200 312 F CB -0.126 38.921 39.000 0.078 0.000 0.954 312 F HN 0.500 nan 8.300 nan 0.000 0.497 313 Y N 0.728 120.895 120.300 -0.221 0.000 2.373 313 Y HA 0.326 4.875 4.550 -0.001 0.000 0.336 313 Y C 0.293 176.177 175.900 -0.027 0.000 0.979 313 Y CA -1.673 56.254 58.100 -0.290 0.000 1.080 313 Y CB 0.868 39.084 38.460 -0.406 0.000 1.190 313 Y HN 0.351 nan 8.280 nan 0.000 0.446 314 E N 3.991 123.893 120.200 -0.496 0.000 2.440 314 E HA -0.298 4.051 4.350 -0.002 0.000 0.246 314 E C 1.105 177.629 176.600 -0.127 0.000 1.165 314 E CA 1.005 57.168 56.400 -0.394 0.000 0.726 314 E CB -1.214 28.176 29.700 -0.517 0.000 1.271 314 E HN 1.242 nan 8.360 nan 0.000 0.397 315 G N -0.588 108.181 108.800 -0.051 0.000 2.347 315 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.247 315 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.247 315 G C 0.185 175.133 174.900 0.080 0.000 1.037 315 G CA 0.546 45.655 45.100 0.016 0.000 0.622 315 G HN 0.280 nan 8.290 nan 0.000 0.521 316 E N 2.096 122.371 120.200 0.125 0.000 2.373 316 E HA 0.361 4.710 4.350 -0.002 0.000 0.267 316 E C -0.312 176.471 176.600 0.305 0.000 1.032 316 E CA 0.004 56.530 56.400 0.210 0.000 0.889 316 E CB 0.633 30.495 29.700 0.271 0.000 0.984 316 E HN 0.438 nan 8.360 nan 0.000 0.425 317 D N 1.559 122.116 120.400 0.263 0.000 2.175 317 D HA 0.205 4.844 4.640 -0.002 0.000 0.248 317 D C -0.404 176.079 176.300 0.306 0.000 1.047 317 D CA -0.390 53.771 54.000 0.268 0.000 0.883 317 D CB 0.746 41.638 40.800 0.152 0.000 1.180 317 D HN 0.242 nan 8.370 nan 0.000 0.438 318 F N 1.064 121.068 119.950 0.088 0.000 2.394 318 F HA 0.358 4.884 4.527 -0.002 0.000 0.340 318 F C 0.108 175.830 175.800 -0.131 0.000 1.105 318 F CA -0.077 57.858 58.000 -0.107 0.000 1.124 318 F CB 1.118 39.680 39.000 -0.730 0.000 1.145 318 F HN 0.117 nan 8.300 nan 0.000 0.505 319 S N 5.300 120.707 115.700 -0.488 0.000 2.387 319 S HA 0.312 4.782 4.470 -0.002 0.000 0.211 319 S C -1.474 172.876 174.600 -0.416 0.000 1.055 319 S CA -0.662 57.370 58.200 -0.279 0.000 1.133 319 S CB 0.048 63.177 63.200 -0.119 0.000 1.235 319 S HN 0.700 nan 8.310 nan 0.000 0.425 320 E N 1.617 121.566 120.200 -0.419 0.000 2.359 320 E HA 0.582 4.931 4.350 -0.002 0.000 0.266 320 E C -0.270 176.291 176.600 -0.066 0.000 0.920 320 E CA -0.707 55.541 56.400 -0.252 0.000 0.788 320 E CB 1.926 31.431 29.700 -0.325 0.000 1.279 320 E HN 0.639 nan 8.360 nan 0.000 0.438 321 T N -1.578 113.025 114.554 0.083 0.000 2.950 321 T HA 0.747 5.097 4.350 -0.002 0.000 0.288 321 T C -0.557 174.325 174.700 0.303 0.000 1.035 321 T CA -0.838 61.341 62.100 0.131 0.000 1.028 321 T CB 1.258 70.181 68.868 0.092 0.000 1.109 321 T HN 0.222 nan 8.240 nan 0.000 0.514 322 L N 1.580 122.957 121.223 0.257 0.000 2.445 322 L HA 0.718 5.057 4.340 -0.002 0.000 0.262 322 L C -0.247 176.727 176.870 0.172 0.000 0.974 322 L CA -0.206 54.814 54.840 0.300 0.000 0.822 322 L CB 2.402 44.706 42.059 0.408 0.000 1.339 322 L HN 1.159 nan 8.230 nan 0.000 0.409 323 T N 0.265 114.912 114.554 0.155 0.000 2.859 323 T HA 0.400 4.749 4.350 -0.002 0.000 0.281 323 T C 1.027 175.821 174.700 0.157 0.000 1.005 323 T CA -0.502 61.678 62.100 0.134 0.000 1.025 323 T CB 1.631 70.567 68.868 0.114 0.000 0.977 323 T HN 0.792 nan 8.240 nan 0.000 0.458 324 R N 1.581 122.175 120.500 0.156 0.000 2.134 324 R HA -0.222 4.117 4.340 -0.002 0.000 0.248 324 R C 2.375 178.804 176.300 0.215 0.000 1.143 324 R CA 2.102 58.320 56.100 0.197 0.000 0.957 324 R CB -1.076 29.304 30.300 0.135 0.000 0.867 324 R HN 0.863 nan 8.270 nan 0.000 0.441 325 A N 1.068 123.983 122.820 0.159 0.000 1.873 325 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 325 A C 2.104 179.716 177.584 0.046 0.000 1.193 325 A CA 2.085 54.178 52.037 0.094 0.000 0.629 325 A CB -0.595 18.445 19.000 0.067 0.000 0.826 325 A HN 0.364 nan 8.150 nan 0.000 0.447 326 K N -0.857 119.568 120.400 0.042 0.000 2.025 326 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 326 K C 1.647 178.212 176.600 -0.058 0.000 1.049 326 K CA 1.680 57.938 56.287 -0.048 0.000 0.933 326 K CB -0.747 31.701 32.500 -0.085 0.000 0.714 326 K HN 0.356 nan 8.250 nan 0.000 0.438 327 F N 2.009 121.907 119.950 -0.086 0.000 2.065 327 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 327 F C 1.689 177.434 175.800 -0.091 0.000 1.112 327 F CA 2.213 60.176 58.000 -0.062 0.000 1.212 327 F CB -0.430 38.583 39.000 0.023 0.000 0.975 327 F HN 0.216 nan 8.300 nan 0.000 0.476 328 E N -0.388 119.715 120.200 -0.162 0.000 2.110 328 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 328 E C 2.239 178.620 176.600 -0.365 0.000 0.988 328 E CA 1.233 57.492 56.400 -0.235 0.000 0.804 328 E CB -0.354 29.369 29.700 0.038 0.000 0.745 328 E HN 0.596 nan 8.360 nan 0.000 0.458 329 E N 1.012 121.061 120.200 -0.251 0.000 2.072 329 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 329 E C 2.149 178.560 176.600 -0.314 0.000 0.982 329 E CA 0.510 56.766 56.400 -0.240 0.000 0.803 329 E CB -0.000 29.607 29.700 -0.155 0.000 0.755 329 E HN 0.246 nan 8.360 nan 0.000 0.453 330 L N 0.946 121.964 121.223 -0.342 0.000 2.189 330 L HA -0.173 4.166 4.340 -0.002 0.000 0.214 330 L C 1.658 178.280 176.870 -0.414 0.000 1.097 330 L CA 0.976 55.618 54.840 -0.330 0.000 0.764 330 L CB -0.205 41.679 42.059 -0.291 0.000 0.900 330 L HN 0.141 nan 8.230 nan 0.000 0.436 331 N N -1.588 116.685 118.700 -0.712 0.000 2.170 331 N HA 0.047 4.786 4.740 -0.002 0.000 0.222 331 N C 1.403 176.142 175.510 -1.286 0.000 1.218 331 N CA -0.042 52.394 53.050 -1.023 0.000 0.889 331 N CB 0.785 38.344 38.487 -1.546 0.000 1.083 331 N HN 0.122 nan 8.380 nan 0.000 0.520 332 M N 2.142 121.240 119.600 -0.837 0.000 2.108 332 M HA -0.145 4.334 4.480 -0.002 0.000 0.261 332 M C 1.713 177.827 176.300 -0.309 0.000 1.066 332 M CA 1.639 56.615 55.300 -0.539 0.000 1.107 332 M CB -0.358 32.074 32.600 -0.280 0.000 1.356 332 M HN 0.154 nan 8.290 nan 0.000 0.406 333 D N -0.635 119.614 120.400 -0.252 0.000 2.178 333 D HA -0.207 4.433 4.640 -0.002 0.000 0.201 333 D C 1.916 178.162 176.300 -0.090 0.000 0.980 333 D CA 1.416 55.338 54.000 -0.131 0.000 0.842 333 D CB -0.759 39.978 40.800 -0.104 0.000 0.948 333 D HN 0.462 nan 8.370 nan 0.000 0.472 334 L N -0.803 120.333 121.223 -0.145 0.000 2.072 334 L HA -0.083 4.256 4.340 -0.002 0.000 0.205 334 L C 2.680 179.648 176.870 0.162 0.000 1.079 334 L CA 0.616 55.474 54.840 0.031 0.000 0.752 334 L CB -0.475 41.687 42.059 0.173 0.000 0.906 334 L HN -0.101 nan 8.230 nan 0.000 0.436 335 F N 0.896 120.754 119.950 -0.153 0.000 2.069 335 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 335 F C 2.784 178.524 175.800 -0.100 0.000 1.113 335 F CA 1.100 58.996 58.000 -0.175 0.000 1.214 335 F CB -1.188 37.660 39.000 -0.253 0.000 0.978 335 F HN 0.024 nan 8.300 nan 0.000 0.474 336 R N 0.380 120.949 120.500 0.114 0.000 2.127 336 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 336 R C 2.246 178.574 176.300 0.046 0.000 1.134 336 R CA 1.565 57.699 56.100 0.056 0.000 0.975 336 R CB -0.897 29.419 30.300 0.026 0.000 0.865 336 R HN 0.405 nan 8.270 nan 0.000 0.447 337 S N 0.436 116.163 115.700 0.045 0.000 2.474 337 S HA -0.108 4.361 4.470 -0.002 0.000 0.235 337 S C 1.921 176.550 174.600 0.048 0.000 0.997 337 S CA 1.424 59.651 58.200 0.046 0.000 0.949 337 S CB -0.424 62.804 63.200 0.047 0.000 0.766 337 S HN 0.447 nan 8.310 nan 0.000 0.517 338 T N -1.458 113.091 114.554 -0.007 0.000 3.118 338 T HA 0.195 4.544 4.350 -0.002 0.000 0.260 338 T C 1.561 176.359 174.700 0.162 0.000 1.139 338 T CA 0.257 62.289 62.100 -0.114 0.000 1.085 338 T CB -0.321 68.273 68.868 -0.456 0.000 0.934 338 T HN 0.192 nan 8.240 nan 0.000 0.518 339 M N 1.392 121.024 119.600 0.053 0.000 2.334 339 M HA 0.264 4.743 4.480 -0.002 0.000 0.266 339 M C 2.022 178.287 176.300 -0.059 0.000 1.082 339 M CA 0.784 56.024 55.300 -0.099 0.000 1.141 339 M CB -0.684 31.870 32.600 -0.077 0.000 1.380 339 M HN 0.353 nan 8.290 nan 0.000 0.440 340 K N 0.364 120.794 120.400 0.051 0.000 1.991 340 K HA -0.150 4.169 4.320 -0.002 0.000 0.212 340 K C -0.563 176.077 176.600 0.067 0.000 1.049 340 K CA 1.390 57.718 56.287 0.067 0.000 0.932 340 K CB -1.866 30.677 32.500 0.072 0.000 0.717 340 K HN 0.191 nan 8.250 nan 0.000 0.441 341 P HA -0.162 nan 4.420 nan 0.000 0.218 341 P C 1.334 178.651 177.300 0.028 0.000 1.146 341 P CA 1.033 64.169 63.100 0.060 0.000 0.813 341 P CB 0.013 31.756 31.700 0.072 0.000 0.778 342 V N -0.733 119.196 119.914 0.026 0.000 2.323 342 V HA -0.227 3.892 4.120 -0.002 0.000 0.244 342 V C 2.602 178.706 176.094 0.016 0.000 1.041 342 V CA 1.741 64.024 62.300 -0.029 0.000 1.025 342 V CB -1.216 30.428 31.823 -0.299 0.000 0.656 342 V HN 0.071 nan 8.190 nan 0.000 0.451 343 Q N 0.734 120.555 119.800 0.035 0.000 2.084 343 Q HA -0.199 4.140 4.340 -0.002 0.000 0.202 343 Q C 2.212 178.282 176.000 0.116 0.000 0.978 343 Q CA 1.857 57.766 55.803 0.175 0.000 0.844 343 Q CB -0.443 28.419 28.738 0.206 0.000 0.898 343 Q HN 0.594 nan 8.270 nan 0.000 0.426 344 K N -1.060 119.384 120.400 0.074 0.000 2.148 344 K HA -0.068 4.251 4.320 -0.002 0.000 0.204 344 K C 1.825 178.456 176.600 0.051 0.000 1.050 344 K CA 1.066 57.385 56.287 0.054 0.000 0.942 344 K CB 0.080 32.601 32.500 0.034 0.000 0.724 344 K HN 0.100 nan 8.250 nan 0.000 0.446 345 V N 1.526 121.472 119.914 0.053 0.000 2.307 345 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 345 V C 2.249 178.394 176.094 0.086 0.000 1.045 345 V CA 1.440 63.774 62.300 0.057 0.000 1.024 345 V CB -0.285 31.568 31.823 0.050 0.000 0.651 345 V HN 0.341 nan 8.190 nan 0.000 0.449 346 L N -0.292 121.005 121.223 0.123 0.000 2.042 346 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 346 L C 2.604 179.536 176.870 0.103 0.000 1.076 346 L CA 1.972 56.897 54.840 0.143 0.000 0.749 346 L CB -0.607 41.575 42.059 0.206 0.000 0.893 346 L HN 0.448 nan 8.230 nan 0.000 0.432 347 E N -0.044 120.210 120.200 0.089 0.000 2.047 347 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 347 E C 1.504 178.136 176.600 0.053 0.000 0.987 347 E CA 1.355 57.795 56.400 0.066 0.000 0.799 347 E CB -0.109 29.627 29.700 0.059 0.000 0.752 347 E HN 0.405 nan 8.360 nan 0.000 0.449 348 D N -0.209 120.221 120.400 0.050 0.000 2.403 348 D HA -0.037 4.602 4.640 -0.002 0.000 0.227 348 D C 0.644 176.971 176.300 0.044 0.000 0.995 348 D CA 0.615 54.640 54.000 0.041 0.000 0.928 348 D CB 0.114 40.934 40.800 0.034 0.000 0.887 348 D HN -0.066 nan 8.370 nan 0.000 0.529 349 S N -0.329 115.403 115.700 0.053 0.000 2.730 349 S HA 0.008 4.477 4.470 -0.002 0.000 0.244 349 S C -0.292 174.339 174.600 0.051 0.000 1.022 349 S CA -0.457 57.775 58.200 0.053 0.000 1.014 349 S CB 0.550 63.789 63.200 0.065 0.000 0.963 349 S HN 0.157 nan 8.310 nan 0.000 0.540 350 D N 1.977 122.406 120.400 0.047 0.000 2.706 350 D HA -0.158 4.481 4.640 -0.002 0.000 0.230 350 D C -0.477 175.852 176.300 0.048 0.000 1.184 350 D CA 0.810 54.835 54.000 0.043 0.000 0.628 350 D CB -0.855 39.965 40.800 0.034 0.000 1.019 350 D HN 0.400 nan 8.370 nan 0.000 0.415 351 L N -0.633 120.627 121.223 0.062 0.000 2.309 351 L HA 0.508 4.848 4.340 -0.002 0.000 0.261 351 L C 0.537 177.457 176.870 0.084 0.000 1.021 351 L CA -0.995 53.888 54.840 0.071 0.000 0.823 351 L CB 1.973 44.084 42.059 0.086 0.000 1.366 351 L HN -0.271 nan 8.230 nan 0.000 0.423 352 K N 0.475 120.925 120.400 0.083 0.000 2.306 352 K HA 0.316 4.635 4.320 -0.002 0.000 0.236 352 K C 0.433 177.113 176.600 0.134 0.000 1.013 352 K CA -0.774 55.564 56.287 0.086 0.000 0.857 352 K CB 1.768 34.297 32.500 0.048 0.000 1.214 352 K HN 0.500 nan 8.250 nan 0.000 0.449 353 K N -0.589 119.894 120.400 0.139 0.000 2.147 353 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 353 K C 1.423 178.161 176.600 0.230 0.000 1.049 353 K CA 1.996 58.448 56.287 0.274 0.000 0.936 353 K CB -0.226 32.348 32.500 0.123 0.000 0.722 353 K HN 0.474 nan 8.250 nan 0.000 0.446 354 S N 1.264 117.031 115.700 0.112 0.000 2.442 354 S HA -0.151 4.318 4.470 -0.002 0.000 0.236 354 S C 1.441 176.072 174.600 0.052 0.000 1.007 354 S CA 1.217 59.459 58.200 0.069 0.000 0.965 354 S CB -0.249 62.973 63.200 0.037 0.000 0.773 354 S HN 0.268 nan 8.310 nan 0.000 0.504 355 D N 1.212 121.652 120.400 0.066 0.000 2.264 355 D HA 0.066 4.705 4.640 -0.002 0.000 0.208 355 D C 0.329 176.646 176.300 0.028 0.000 0.966 355 D CA 0.480 54.508 54.000 0.046 0.000 0.864 355 D CB -0.072 40.762 40.800 0.056 0.000 0.933 355 D HN 0.373 nan 8.370 nan 0.000 0.499 356 I N 2.067 122.649 120.570 0.021 0.000 2.452 356 I HA -0.020 4.149 4.170 -0.002 0.000 0.287 356 I C 1.156 177.212 176.117 -0.101 0.000 1.079 356 I CA 0.276 61.540 61.300 -0.060 0.000 1.387 356 I CB 0.722 38.612 38.000 -0.182 0.000 1.404 356 I HN -0.147 nan 8.210 nan 0.000 0.522 357 D N 4.538 124.890 120.400 -0.080 0.000 2.367 357 D HA 0.059 4.698 4.640 -0.002 0.000 0.207 357 D C 0.038 176.280 176.300 -0.096 0.000 1.034 357 D CA 0.598 54.555 54.000 -0.072 0.000 0.861 357 D CB 1.174 41.951 40.800 -0.039 0.000 0.943 357 D HN 0.517 nan 8.370 nan 0.000 0.515 358 E N 0.774 120.899 120.200 -0.123 0.000 2.311 358 E HA 0.371 4.720 4.350 -0.002 0.000 0.281 358 E C -0.664 175.827 176.600 -0.180 0.000 0.905 358 E CA -0.369 55.951 56.400 -0.133 0.000 0.778 358 E CB 2.521 32.180 29.700 -0.069 0.000 1.240 358 E HN 0.014 nan 8.360 nan 0.000 0.410 359 I N 1.528 121.965 120.570 -0.223 0.000 2.406 359 I HA 0.410 4.579 4.170 -0.002 0.000 0.290 359 I C -0.354 175.670 176.117 -0.154 0.000 0.999 359 I CA -1.140 60.030 61.300 -0.217 0.000 1.124 359 I CB 1.800 39.616 38.000 -0.307 0.000 1.289 359 I HN 0.080 nan 8.210 nan 0.000 0.441 360 V N 7.132 127.008 119.914 -0.064 0.000 2.409 360 V HA 0.414 4.533 4.120 -0.002 0.000 0.291 360 V C -0.041 176.103 176.094 0.082 0.000 1.020 360 V CA -0.588 61.687 62.300 -0.042 0.000 0.848 360 V CB 1.632 33.460 31.823 0.009 0.000 0.990 360 V HN 0.487 nan 8.190 nan 0.000 0.430 361 L N 5.682 126.953 121.223 0.079 0.000 2.276 361 L HA 0.679 5.019 4.340 -0.002 0.000 0.286 361 L C -0.350 176.626 176.870 0.177 0.000 1.061 361 L CA -0.375 54.575 54.840 0.183 0.000 0.807 361 L CB 1.390 43.527 42.059 0.130 0.000 1.177 361 L HN 0.371 nan 8.230 nan 0.000 0.429 362 V N 1.413 121.442 119.914 0.193 0.000 3.001 362 V HA 0.929 5.048 4.120 -0.002 0.000 0.314 362 V C 0.241 176.409 176.094 0.125 0.000 1.099 362 V CA -0.495 61.884 62.300 0.132 0.000 0.989 362 V CB 1.840 33.718 31.823 0.091 0.000 1.040 362 V HN 0.973 nan 8.190 nan 0.000 0.434 363 G N 1.537 110.389 108.800 0.086 0.000 2.785 363 G HA2 0.194 4.153 3.960 -0.002 0.000 0.686 363 G HA3 0.194 4.153 3.960 -0.002 0.000 0.686 363 G C 0.686 175.629 174.900 0.072 0.000 1.155 363 G CA -0.077 45.070 45.100 0.078 0.000 0.760 363 G HN 1.493 nan 8.290 nan 0.000 0.624 364 G N 0.236 109.063 108.800 0.044 0.000 2.475 364 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.220 364 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.220 364 G C 1.988 176.920 174.900 0.052 0.000 1.125 364 G CA 2.055 47.163 45.100 0.013 0.000 0.755 364 G HN 1.384 nan 8.290 nan 0.000 0.565 365 S N 0.072 115.834 115.700 0.104 0.000 2.489 365 S HA -0.064 4.405 4.470 -0.002 0.000 0.228 365 S C 2.473 177.143 174.600 0.117 0.000 0.995 365 S CA 1.409 59.706 58.200 0.162 0.000 0.934 365 S CB -0.180 63.180 63.200 0.267 0.000 0.771 365 S HN 0.710 nan 8.310 nan 0.000 0.522 366 T N -0.078 114.547 114.554 0.119 0.000 3.160 366 T HA 0.120 4.469 4.350 -0.002 0.000 0.257 366 T C 1.387 176.111 174.700 0.040 0.000 1.147 366 T CA 0.225 62.389 62.100 0.107 0.000 1.064 366 T CB -0.225 68.752 68.868 0.181 0.000 0.949 366 T HN 0.238 nan 8.240 nan 0.000 0.526 367 R N 0.381 120.899 120.500 0.029 0.000 2.237 367 R HA 0.258 4.597 4.340 -0.002 0.000 0.219 367 R C 0.464 176.752 176.300 -0.020 0.000 1.080 367 R CA 0.385 56.485 56.100 -0.000 0.000 0.995 367 R CB -0.389 29.905 30.300 -0.009 0.000 0.875 367 R HN 0.472 nan 8.270 nan 0.000 0.462 368 I N 2.488 123.044 120.570 -0.023 0.000 2.494 368 I HA 0.006 4.175 4.170 -0.002 0.000 0.289 368 I C -1.507 174.550 176.117 -0.099 0.000 1.106 368 I CA -1.696 59.574 61.300 -0.050 0.000 1.369 368 I CB 0.966 38.908 38.000 -0.096 0.000 1.410 368 I HN -0.160 nan 8.210 nan 0.000 0.523 369 P HA -0.286 nan 4.420 nan 0.000 0.222 369 P C 1.562 178.807 177.300 -0.092 0.000 1.159 369 P CA 1.470 64.533 63.100 -0.062 0.000 0.920 369 P CB 0.184 31.864 31.700 -0.034 0.000 0.793 370 K N -0.928 119.399 120.400 -0.123 0.000 2.211 370 K HA -0.085 4.234 4.320 -0.002 0.000 0.203 370 K C 1.875 178.324 176.600 -0.252 0.000 1.050 370 K CA 1.109 57.306 56.287 -0.149 0.000 0.945 370 K CB -0.880 31.564 32.500 -0.094 0.000 0.732 370 K HN 0.003 nan 8.250 nan 0.000 0.451 371 I N 1.016 121.368 120.570 -0.365 0.000 2.202 371 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 371 I C 2.095 178.078 176.117 -0.223 0.000 1.091 371 I CA 1.403 62.506 61.300 -0.328 0.000 1.368 371 I CB -1.130 36.709 38.000 -0.270 0.000 1.058 371 I HN 0.347 nan 8.210 nan 0.000 0.410 372 Q N 0.129 119.832 119.800 -0.161 0.000 2.135 372 Q HA -0.281 4.058 4.340 -0.002 0.000 0.204 372 Q C 2.196 178.133 176.000 -0.105 0.000 0.981 372 Q CA 1.767 57.497 55.803 -0.123 0.000 0.856 372 Q CB -0.225 28.468 28.738 -0.076 0.000 0.902 372 Q HN 0.582 nan 8.270 nan 0.000 0.425 373 Q N 0.511 120.255 119.800 -0.093 0.000 2.123 373 Q HA -0.114 4.225 4.340 -0.002 0.000 0.199 373 Q C 2.025 177.990 176.000 -0.057 0.000 0.966 373 Q CA 0.676 56.444 55.803 -0.058 0.000 0.845 373 Q CB 0.106 28.819 28.738 -0.042 0.000 0.907 373 Q HN 0.392 nan 8.270 nan 0.000 0.439 374 L N 0.292 121.460 121.223 -0.092 0.000 2.156 374 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 374 L C 2.371 179.188 176.870 -0.087 0.000 1.095 374 L CA 0.619 55.415 54.840 -0.074 0.000 0.770 374 L CB -0.251 41.757 42.059 -0.086 0.000 0.914 374 L HN 0.179 nan 8.230 nan 0.000 0.439 375 V N -0.001 119.802 119.914 -0.185 0.000 2.270 375 V HA -0.288 3.831 4.120 -0.002 0.000 0.245 375 V C 2.499 178.641 176.094 0.080 0.000 1.043 375 V CA 1.827 64.014 62.300 -0.187 0.000 1.014 375 V CB -0.609 30.970 31.823 -0.408 0.000 0.645 375 V HN 0.429 nan 8.190 nan 0.000 0.447 376 K N 0.313 120.742 120.400 0.049 0.000 2.103 376 K HA -0.284 4.035 4.320 -0.002 0.000 0.207 376 K C 2.235 178.891 176.600 0.094 0.000 1.048 376 K CA 2.124 58.470 56.287 0.097 0.000 0.930 376 K CB -0.118 32.398 32.500 0.026 0.000 0.716 376 K HN 0.624 nan 8.250 nan 0.000 0.444 377 E N -0.256 119.971 120.200 0.045 0.000 2.110 377 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 377 E C 1.806 178.410 176.600 0.007 0.000 0.988 377 E CA 1.117 57.530 56.400 0.022 0.000 0.804 377 E CB -0.286 29.418 29.700 0.007 0.000 0.745 377 E HN 0.399 nan 8.360 nan 0.000 0.458 378 F N -0.222 119.635 119.950 -0.155 0.000 2.269 378 F HA -0.058 4.468 4.527 -0.002 0.000 0.301 378 F C 0.750 176.319 175.800 -0.385 0.000 1.082 378 F CA 0.905 58.720 58.000 -0.308 0.000 1.360 378 F CB 0.142 38.869 39.000 -0.456 0.000 1.041 378 F HN -0.005 nan 8.300 nan 0.000 0.512 379 F N 1.548 121.551 119.950 0.089 0.000 2.819 379 F HA 0.247 4.773 4.527 -0.001 0.000 0.294 379 F C 0.397 176.178 175.800 -0.033 0.000 1.166 379 F CA -0.786 57.229 58.000 0.025 0.000 1.374 379 F CB -1.581 37.472 39.000 0.088 0.000 0.956 379 F HN -0.042 nan 8.300 nan 0.000 0.509 380 N N 0.376 119.107 118.700 0.051 0.000 2.707 380 N HA -0.244 4.495 4.740 -0.002 0.000 0.253 380 N C 1.275 176.809 175.510 0.040 0.000 0.998 380 N CA 0.425 53.486 53.050 0.017 0.000 0.751 380 N CB -1.125 37.360 38.487 -0.003 0.000 0.920 380 N HN 0.652 nan 8.380 nan 0.000 0.539 381 G N -0.697 108.135 108.800 0.054 0.000 2.176 381 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.253 381 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.253 381 G C 0.120 175.042 174.900 0.036 0.000 0.979 381 G CA 0.429 45.551 45.100 0.036 0.000 0.641 381 G HN 0.612 nan 8.290 nan 0.000 0.530 382 K N 1.287 121.724 120.400 0.063 0.000 2.453 382 K HA 0.206 4.525 4.320 -0.002 0.000 0.280 382 K C 0.134 176.731 176.600 -0.005 0.000 1.045 382 K CA 0.087 56.385 56.287 0.017 0.000 1.059 382 K CB 0.260 32.758 32.500 -0.004 0.000 0.901 382 K HN 0.158 nan 8.250 nan 0.000 0.475 383 E N 6.283 126.464 120.200 -0.032 0.000 2.257 383 E HA 0.122 4.471 4.350 -0.002 0.000 0.278 383 E C -1.988 174.559 176.600 -0.089 0.000 1.049 383 E CA -1.776 54.595 56.400 -0.048 0.000 0.876 383 E CB 0.841 30.515 29.700 -0.044 0.000 1.035 383 E HN 0.579 nan 8.360 nan 0.000 0.419 384 P HA 0.028 nan 4.420 nan 0.000 0.273 384 P C -0.202 176.974 177.300 -0.206 0.000 1.250 384 P CA -0.386 62.622 63.100 -0.154 0.000 0.793 384 P CB 0.549 32.174 31.700 -0.125 0.000 1.011 385 S N 0.563 116.060 115.700 -0.338 0.000 2.558 385 S HA 0.075 4.544 4.470 -0.002 0.000 0.291 385 S C 0.548 174.903 174.600 -0.407 0.000 1.306 385 S CA 0.070 57.931 58.200 -0.564 0.000 1.056 385 S CB -0.164 62.253 63.200 -1.305 0.000 0.836 385 S HN 0.308 nan 8.310 nan 0.000 0.504 386 R N 0.174 120.547 120.500 -0.212 0.000 2.795 386 R HA 0.598 4.938 4.340 -0.002 0.000 0.275 386 R C 0.663 177.069 176.300 0.176 0.000 0.981 386 R CA -0.381 55.718 56.100 -0.002 0.000 0.917 386 R CB 1.870 32.163 30.300 -0.012 0.000 1.202 386 R HN 0.890 nan 8.270 nan 0.000 0.469 387 G N 0.900 109.801 108.800 0.167 0.000 2.260 387 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.179 387 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.179 387 G C -0.204 174.708 174.900 0.019 0.000 1.002 387 G CA -0.592 44.568 45.100 0.100 0.000 0.677 387 G HN 0.408 nan 8.290 nan 0.000 0.486 388 I N 1.439 122.017 120.570 0.013 0.000 2.499 388 I HA 0.312 4.481 4.170 -0.002 0.000 0.288 388 I C -0.763 175.336 176.117 -0.031 0.000 1.048 388 I CA -1.162 60.042 61.300 -0.160 0.000 1.062 388 I CB 1.816 39.441 38.000 -0.626 0.000 1.238 388 I HN -0.095 nan 8.210 nan 0.000 0.426 389 N N 8.136 126.821 118.700 -0.025 0.000 2.411 389 N HA 0.022 4.761 4.740 -0.002 0.000 0.261 389 N C -1.560 173.959 175.510 0.014 0.000 1.248 389 N CA -1.061 51.991 53.050 0.002 0.000 0.885 389 N CB 0.648 39.132 38.487 -0.005 0.000 1.062 389 N HN 0.395 nan 8.380 nan 0.000 0.471 390 P HA -0.111 nan 4.420 nan 0.000 0.222 390 P C 0.546 177.872 177.300 0.044 0.000 1.147 390 P CA 0.894 64.034 63.100 0.067 0.000 0.790 390 P CB 0.526 32.275 31.700 0.081 0.000 0.780 391 D N 0.157 120.569 120.400 0.020 0.000 2.178 391 D HA -0.111 4.528 4.640 -0.002 0.000 0.202 391 D C 1.825 178.130 176.300 0.008 0.000 0.974 391 D CA 1.090 55.092 54.000 0.003 0.000 0.841 391 D CB -0.029 40.755 40.800 -0.027 0.000 0.953 391 D HN 0.265 nan 8.370 nan 0.000 0.478 392 E N -0.589 119.617 120.200 0.010 0.000 2.364 392 E HA 0.200 4.550 4.350 -0.002 0.000 0.196 392 E C 1.943 178.567 176.600 0.040 0.000 0.990 392 E CA 0.315 56.730 56.400 0.026 0.000 0.886 392 E CB 0.280 30.001 29.700 0.035 0.000 0.866 392 E HN 0.122 nan 8.360 nan 0.000 0.493 393 A N 0.978 123.799 122.820 0.002 0.000 1.927 393 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 393 A C 2.386 179.977 177.584 0.013 0.000 1.185 393 A CA 1.573 53.584 52.037 -0.044 0.000 0.639 393 A CB -0.833 18.149 19.000 -0.029 0.000 0.820 393 A HN 0.138 nan 8.150 nan 0.000 0.451 394 V N -0.421 119.501 119.914 0.014 0.000 2.270 394 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 394 V C 3.073 179.173 176.094 0.011 0.000 1.043 394 V CA 2.021 64.319 62.300 -0.002 0.000 1.014 394 V CB -1.297 30.512 31.823 -0.023 0.000 0.645 394 V HN 0.641 nan 8.190 nan 0.000 0.447 395 A N -1.243 121.588 122.820 0.018 0.000 1.978 395 A HA -0.287 4.033 4.320 -0.002 0.000 0.220 395 A C 2.137 179.744 177.584 0.037 0.000 1.170 395 A CA 2.117 54.161 52.037 0.013 0.000 0.636 395 A CB -0.786 18.214 19.000 0.000 0.000 0.810 395 A HN 0.646 nan 8.150 nan 0.000 0.448 396 Y N 0.641 120.906 120.300 -0.059 0.000 2.145 396 Y HA -0.090 4.459 4.550 -0.001 0.000 0.286 396 Y C 2.525 178.397 175.900 -0.047 0.000 1.145 396 Y CA 1.586 59.651 58.100 -0.059 0.000 1.148 396 Y CB -0.800 37.598 38.460 -0.103 0.000 0.981 396 Y HN 0.239 nan 8.280 nan 0.000 0.507 397 G N -0.669 108.252 108.800 0.201 0.000 2.408 397 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 397 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 397 G C 1.823 176.739 174.900 0.026 0.000 1.150 397 G CA 0.837 46.002 45.100 0.107 0.000 0.776 397 G HN 0.588 nan 8.290 nan 0.000 0.542 398 A N 1.148 123.969 122.820 0.003 0.000 1.933 398 A HA 0.264 4.583 4.320 -0.002 0.000 0.218 398 A C 2.747 180.316 177.584 -0.025 0.000 1.175 398 A CA 2.178 54.203 52.037 -0.020 0.000 0.628 398 A CB -0.630 18.355 19.000 -0.025 0.000 0.814 398 A HN 0.744 nan 8.150 nan 0.000 0.444 399 A N -0.745 122.055 122.820 -0.034 0.000 2.014 399 A HA 0.134 4.453 4.320 -0.002 0.000 0.218 399 A C 2.152 179.711 177.584 -0.041 0.000 1.163 399 A CA 1.411 53.420 52.037 -0.047 0.000 0.652 399 A CB -0.630 18.309 19.000 -0.102 0.000 0.808 399 A HN 0.328 nan 8.150 nan 0.000 0.449 400 V N 0.208 120.089 119.914 -0.056 0.000 2.307 400 V HA -0.273 3.847 4.120 -0.002 0.000 0.245 400 V C 2.659 178.658 176.094 -0.158 0.000 1.045 400 V CA 2.090 64.330 62.300 -0.099 0.000 1.024 400 V CB -0.753 31.073 31.823 0.005 0.000 0.651 400 V HN 0.600 nan 8.190 nan 0.000 0.449 401 Q N -0.209 119.542 119.800 -0.082 0.000 2.123 401 Q HA -0.095 4.244 4.340 -0.002 0.000 0.199 401 Q C 2.465 178.419 176.000 -0.076 0.000 0.966 401 Q CA 1.561 57.321 55.803 -0.072 0.000 0.845 401 Q CB -0.454 28.263 28.738 -0.035 0.000 0.907 401 Q HN 0.646 nan 8.270 nan 0.000 0.439 402 A N 1.449 124.234 122.820 -0.058 0.000 1.917 402 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 402 A C 2.357 179.907 177.584 -0.056 0.000 1.182 402 A CA 1.907 53.924 52.037 -0.034 0.000 0.633 402 A CB -1.199 17.797 19.000 -0.007 0.000 0.819 402 A HN 0.470 nan 8.150 nan 0.000 0.448 403 G N -0.905 107.821 108.800 -0.123 0.000 2.422 403 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.218 403 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.218 403 G C 1.446 176.200 174.900 -0.243 0.000 1.140 403 G CA 1.148 46.120 45.100 -0.213 0.000 0.775 403 G HN 0.348 nan 8.290 nan 0.000 0.545 404 V N 0.755 120.525 119.914 -0.239 0.000 2.515 404 V HA -0.049 4.071 4.120 -0.002 0.000 0.250 404 V C 2.749 178.787 176.094 -0.094 0.000 1.058 404 V CA 1.161 63.362 62.300 -0.164 0.000 1.064 404 V CB -0.269 31.474 31.823 -0.133 0.000 0.675 404 V HN 0.327 nan 8.190 nan 0.000 0.461 405 L N -0.526 120.652 121.223 -0.074 0.000 2.395 405 L HA 0.026 4.365 4.340 -0.002 0.000 0.218 405 L C 1.449 178.291 176.870 -0.046 0.000 1.130 405 L CA 0.234 55.046 54.840 -0.046 0.000 0.826 405 L CB -0.286 41.758 42.059 -0.025 0.000 0.941 405 L HN 0.240 nan 8.230 nan 0.000 0.451 406 S N 0.000 115.675 115.700 -0.042 0.000 2.498 406 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 406 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 406 S CB 0.000 63.205 63.200 0.007 0.000 0.593 406 S HN 0.000 nan 8.310 nan 0.000 0.517