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 1tjy_1_A DATA FIRST_RESID 25 DATA SEQUENCE GSAERIAFIP KLVGVGFFTS GGNGAQEAGK ALGIDVTYDG PTEPSVSGQV DATA SEQUENCE QLVNNFVNQG YDAIIVSAVS PDGLcPALKR AMQRGVKILT WDSDTKPEcR DATA SEQUENCE SYYINQGTPK QLGSMLVEMA AHQVDKEKAK VAFFYSSPTV TDQNQWVKEA DATA SEQUENCE KAKISQEHPG WEIVTTQFGY NDATKSLQTA EGIIKAYPDL DAIIAPDANA DATA SEQUENCE LPAAAQAAEN LKRNNLAIVG FSTPNVMRPY VQRGTVKEFG LWDVVQQGKI DATA SEQUENCE SVYVANALLK NMPMNVGDSL DIPGIGKVTV SPNSEQGYHY EAKGNGIVLL DATA SEQUENCE PERVIFNKDN IDKYDF 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 25 G C 0.000 174.885 174.900 -0.024 0.000 0.946 25 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 26 S N -0.209 115.476 115.700 -0.026 0.000 2.552 26 S HA 0.504 4.975 4.470 0.002 0.000 0.289 26 S C 0.850 175.423 174.600 -0.046 0.000 1.304 26 S CA 0.381 58.561 58.200 -0.033 0.000 1.063 26 S CB 1.009 64.190 63.200 -0.033 0.000 0.848 26 S HN 2.066 nan 8.310 nan 0.000 0.499 27 A N 2.836 125.625 122.820 -0.052 0.000 2.531 27 A HA 0.222 4.543 4.320 0.002 0.000 0.236 27 A C 0.563 178.094 177.584 -0.088 0.000 1.062 27 A CA -0.323 51.675 52.037 -0.065 0.000 0.760 27 A CB -0.257 18.704 19.000 -0.065 0.000 0.995 27 A HN 0.899 nan 8.150 nan 0.000 0.501 28 E N 0.424 120.570 120.200 -0.090 0.000 2.390 28 E HA 0.316 4.667 4.350 0.002 0.000 0.261 28 E C -0.233 176.273 176.600 -0.157 0.000 1.076 28 E CA 0.184 56.518 56.400 -0.109 0.000 0.905 28 E CB 0.556 30.205 29.700 -0.084 0.000 0.984 28 E HN 0.557 nan 8.360 nan 0.000 0.427 29 R N 2.006 122.370 120.500 -0.226 0.000 2.513 29 R HA 0.509 4.850 4.340 0.002 0.000 0.301 29 R C -0.723 175.442 176.300 -0.224 0.000 0.968 29 R CA -0.497 55.371 56.100 -0.386 0.000 0.872 29 R CB 1.229 30.993 30.300 -0.893 0.000 1.177 29 R HN 0.423 nan 8.270 nan 0.000 0.444 30 I N 1.802 122.338 120.570 -0.056 0.000 2.545 30 I HA 0.474 4.645 4.170 0.002 0.000 0.292 30 I C -0.247 175.943 176.117 0.121 0.000 1.040 30 I CA -0.950 60.397 61.300 0.078 0.000 1.068 30 I CB 2.194 40.205 38.000 0.019 0.000 1.251 30 I HN 0.616 nan 8.210 nan 0.000 0.424 31 A N 5.929 128.726 122.820 -0.039 0.000 2.301 31 A HA 0.679 5.000 4.320 0.002 0.000 0.312 31 A C -1.278 176.255 177.584 -0.085 0.000 1.182 31 A CA -0.255 51.520 52.037 -0.435 0.000 0.826 31 A CB 0.668 18.767 19.000 -1.501 0.000 1.134 31 A HN 0.601 nan 8.150 nan 0.000 0.501 32 F N 3.079 122.958 119.950 -0.119 0.000 2.445 32 F HA 0.643 5.172 4.527 0.002 0.000 0.348 32 F C -0.857 175.034 175.800 0.152 0.000 1.125 32 F CA -0.627 57.389 58.000 0.025 0.000 0.983 32 F CB 1.050 40.057 39.000 0.013 0.000 1.198 32 F HN 0.420 nan 8.300 nan 0.000 0.436 33 I N 8.708 129.218 120.570 -0.099 0.000 2.389 33 I HA 0.394 4.565 4.170 0.002 0.000 0.288 33 I C -2.304 173.877 176.117 0.106 0.000 0.999 33 I CA -2.048 59.263 61.300 0.018 0.000 1.129 33 I CB 1.856 39.879 38.000 0.038 0.000 1.288 33 I HN 0.373 nan 8.210 nan 0.000 0.444 34 P HA 0.281 nan 4.420 nan 0.000 0.281 34 P C -0.112 176.944 177.300 -0.408 0.000 1.281 34 P CA -0.605 62.471 63.100 -0.039 0.000 0.811 34 P CB 1.462 33.167 31.700 0.009 0.000 1.154 35 K N -0.549 119.338 120.400 -0.855 0.000 2.057 35 K HA -0.012 4.309 4.320 0.002 0.000 0.207 35 K C 0.955 177.319 176.600 -0.393 0.000 1.049 35 K CA 1.500 57.476 56.287 -0.520 0.000 0.931 35 K CB -0.447 31.819 32.500 -0.390 0.000 0.714 35 K HN 0.475 nan 8.250 nan 0.000 0.440 36 L N -3.694 117.212 121.223 -0.527 0.000 2.622 36 L HA 0.471 4.812 4.340 0.002 0.000 0.258 36 L C -0.442 176.385 176.870 -0.072 0.000 0.996 36 L CA -1.426 53.299 54.840 -0.192 0.000 0.858 36 L CB 1.366 43.397 42.059 -0.045 0.000 1.449 36 L HN -0.224 nan 8.230 nan 0.000 0.411 37 V N -1.384 118.552 119.914 0.036 0.000 3.134 37 V HA 0.892 5.013 4.120 0.002 0.000 0.313 37 V C 1.081 177.306 176.094 0.219 0.000 1.069 37 V CA 0.419 62.823 62.300 0.174 0.000 1.048 37 V CB 0.748 32.627 31.823 0.094 0.000 1.119 37 V HN 1.735 nan 8.190 nan 0.000 0.461 38 G N 0.734 109.698 108.800 0.274 0.000 2.143 38 G HA2 -0.141 3.820 3.960 0.002 0.000 0.249 38 G HA3 -0.141 3.820 3.960 0.002 0.000 0.249 38 G C -0.142 174.901 174.900 0.238 0.000 0.981 38 G CA 0.075 45.307 45.100 0.221 0.000 0.665 38 G HN 1.334 nan 8.290 nan 0.000 0.528 39 V N 0.216 120.330 119.914 0.333 0.000 2.495 39 V HA 0.672 4.793 4.120 0.002 0.000 0.298 39 V C 1.733 178.029 176.094 0.337 0.000 1.031 39 V CA 0.248 62.749 62.300 0.335 0.000 0.871 39 V CB 1.348 33.439 31.823 0.447 0.000 0.988 39 V HN 0.502 nan 8.190 nan 0.000 0.432 40 G N 2.720 111.658 108.800 0.231 0.000 2.469 40 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 40 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 40 G C 1.291 176.310 174.900 0.197 0.000 1.150 40 G CA 1.325 46.537 45.100 0.186 0.000 0.763 40 G HN 0.704 nan 8.290 nan 0.000 0.561 41 F N 0.809 120.772 119.950 0.021 0.000 2.091 41 F HA -0.097 4.431 4.527 0.002 0.000 0.299 41 F C 2.256 178.044 175.800 -0.020 0.000 1.103 41 F CA 1.706 59.646 58.000 -0.101 0.000 1.228 41 F CB -0.211 38.580 39.000 -0.349 0.000 0.984 41 F HN 0.126 nan 8.300 nan 0.000 0.477 42 F N 0.115 120.353 119.950 0.479 0.000 2.234 42 F HA -0.089 4.439 4.527 0.002 0.000 0.296 42 F C 2.556 178.539 175.800 0.305 0.000 1.089 42 F CA 1.581 59.898 58.000 0.528 0.000 1.343 42 F CB -1.499 37.874 39.000 0.622 0.000 1.040 42 F HN -0.156 nan 8.300 nan 0.000 0.498 43 T N -0.873 113.899 114.554 0.363 0.000 2.684 43 T HA -0.193 4.158 4.350 0.002 0.000 0.267 43 T C 2.270 176.920 174.700 -0.084 0.000 1.036 43 T CA 1.880 64.036 62.100 0.094 0.000 1.148 43 T CB -0.510 68.447 68.868 0.147 0.000 0.863 43 T HN 0.158 nan 8.240 nan 0.000 0.436 44 S N 0.689 116.369 115.700 -0.033 0.000 2.368 44 S HA 0.021 4.492 4.470 0.002 0.000 0.224 44 S C 2.471 176.932 174.600 -0.232 0.000 1.029 44 S CA 0.978 59.115 58.200 -0.106 0.000 0.988 44 S CB -0.818 62.362 63.200 -0.033 0.000 0.838 44 S HN 0.640 nan 8.310 nan 0.000 0.462 45 G N 1.428 110.093 108.800 -0.226 0.000 2.446 45 G HA2 -0.126 3.835 3.960 0.002 0.000 0.217 45 G HA3 -0.126 3.835 3.960 0.002 0.000 0.217 45 G C 1.464 176.044 174.900 -0.532 0.000 1.168 45 G CA 1.022 45.950 45.100 -0.287 0.000 0.771 45 G HN 0.560 nan 8.290 nan 0.000 0.551 46 G N 0.624 109.165 108.800 -0.432 0.000 2.442 46 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 46 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 46 G C 1.676 176.201 174.900 -0.625 0.000 1.141 46 G CA 1.114 45.744 45.100 -0.784 0.000 0.763 46 G HN 0.575 nan 8.290 nan 0.000 0.554 47 N N 0.360 118.796 118.700 -0.441 0.000 2.120 47 N HA -0.065 4.676 4.740 0.002 0.000 0.188 47 N C 2.391 177.727 175.510 -0.289 0.000 1.024 47 N CA 0.757 53.634 53.050 -0.289 0.000 0.852 47 N CB -0.227 38.151 38.487 -0.180 0.000 1.003 47 N HN 0.336 nan 8.380 nan 0.000 0.424 48 G N 0.694 109.290 108.800 -0.341 0.000 2.418 48 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 48 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 48 G C 1.583 176.268 174.900 -0.358 0.000 1.158 48 G CA 0.840 45.757 45.100 -0.305 0.000 0.771 48 G HN 0.373 nan 8.290 nan 0.000 0.545 49 A N 0.409 122.861 122.820 -0.612 0.000 1.902 49 A HA -0.087 4.234 4.320 0.002 0.000 0.217 49 A C 2.330 179.692 177.584 -0.371 0.000 1.181 49 A CA 1.910 53.556 52.037 -0.650 0.000 0.623 49 A CB -0.421 17.769 19.000 -1.351 0.000 0.818 49 A HN 0.446 nan 8.150 nan 0.000 0.443 50 Q N -1.010 118.594 119.800 -0.327 0.000 2.123 50 Q HA -0.133 4.208 4.340 0.002 0.000 0.199 50 Q C 1.914 177.833 176.000 -0.135 0.000 0.966 50 Q CA 1.125 56.818 55.803 -0.183 0.000 0.845 50 Q CB -0.090 28.563 28.738 -0.141 0.000 0.907 50 Q HN 0.545 nan 8.270 nan 0.000 0.439 51 E N 0.606 120.723 120.200 -0.138 0.000 2.106 51 E HA -0.120 4.231 4.350 0.002 0.000 0.192 51 E C 1.898 178.461 176.600 -0.061 0.000 0.984 51 E CA 1.055 57.403 56.400 -0.086 0.000 0.806 51 E CB -0.183 29.471 29.700 -0.078 0.000 0.750 51 E HN 0.333 nan 8.360 nan 0.000 0.458 52 A N 0.903 123.682 122.820 -0.068 0.000 1.902 52 A HA -0.085 4.236 4.320 0.002 0.000 0.217 52 A C 2.473 179.976 177.584 -0.136 0.000 1.181 52 A CA 1.910 53.932 52.037 -0.025 0.000 0.623 52 A CB -1.069 17.941 19.000 0.017 0.000 0.818 52 A HN 0.335 nan 8.150 nan 0.000 0.443 53 G N -0.113 108.601 108.800 -0.142 0.000 2.446 53 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 53 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 53 G C 1.645 176.481 174.900 -0.107 0.000 1.168 53 G CA 1.119 46.138 45.100 -0.136 0.000 0.771 53 G HN 0.420 nan 8.290 nan 0.000 0.551 54 K N 0.898 121.250 120.400 -0.080 0.000 2.057 54 K HA -0.005 4.316 4.320 0.002 0.000 0.207 54 K C 2.888 179.457 176.600 -0.053 0.000 1.049 54 K CA 1.222 57.475 56.287 -0.057 0.000 0.931 54 K CB -0.713 31.761 32.500 -0.043 0.000 0.714 54 K HN 0.283 nan 8.250 nan 0.000 0.440 55 A N 0.849 123.641 122.820 -0.046 0.000 1.972 55 A HA -0.072 4.249 4.320 0.002 0.000 0.219 55 A C 2.056 179.605 177.584 -0.059 0.000 1.169 55 A CA 1.138 53.162 52.037 -0.022 0.000 0.635 55 A CB -0.323 18.705 19.000 0.048 0.000 0.810 55 A HN 0.208 nan 8.150 nan 0.000 0.446 56 L N -1.569 119.574 121.223 -0.134 0.000 2.640 56 L HA 0.261 4.602 4.340 0.002 0.000 0.230 56 L C 1.464 178.259 176.870 -0.124 0.000 1.123 56 L CA 0.430 55.163 54.840 -0.177 0.000 0.900 56 L CB 0.132 41.991 42.059 -0.333 0.000 1.146 56 L HN 0.523 nan 8.230 nan 0.000 0.484 57 G N 1.476 110.219 108.800 -0.094 0.000 2.221 57 G HA2 -0.283 3.678 3.960 0.002 0.000 0.265 57 G HA3 -0.283 3.678 3.960 0.002 0.000 0.265 57 G C 0.011 174.860 174.900 -0.084 0.000 1.041 57 G CA 0.086 45.141 45.100 -0.075 0.000 0.807 57 G HN 0.312 nan 8.290 nan 0.000 0.502 58 I N 0.091 120.601 120.570 -0.101 0.000 2.441 58 I HA 0.302 4.473 4.170 0.002 0.000 0.295 58 I C -0.272 175.793 176.117 -0.087 0.000 0.994 58 I CA -0.971 60.268 61.300 -0.102 0.000 1.144 58 I CB 1.723 39.649 38.000 -0.123 0.000 1.314 58 I HN 0.041 nan 8.210 nan 0.000 0.445 59 D N 6.226 126.575 120.400 -0.085 0.000 2.352 59 D HA 0.215 4.856 4.640 0.002 0.000 0.245 59 D C -0.828 175.444 176.300 -0.047 0.000 1.224 59 D CA 0.022 53.984 54.000 -0.064 0.000 0.879 59 D CB 0.898 41.650 40.800 -0.080 0.000 1.057 59 D HN 0.069 nan 8.370 nan 0.000 0.491 60 V N 4.383 124.287 119.914 -0.017 0.000 2.370 60 V HA 0.303 4.424 4.120 0.002 0.000 0.283 60 V C 0.517 176.664 176.094 0.088 0.000 1.023 60 V CA -0.613 61.698 62.300 0.018 0.000 0.857 60 V CB 1.603 33.402 31.823 -0.039 0.000 0.985 60 V HN 0.539 nan 8.190 nan 0.000 0.443 61 T N 5.372 120.018 114.554 0.152 0.000 2.744 61 T HA 0.346 4.697 4.350 0.002 0.000 0.291 61 T C -0.657 174.175 174.700 0.221 0.000 0.957 61 T CA -0.034 62.189 62.100 0.205 0.000 1.002 61 T CB 0.291 69.333 68.868 0.291 0.000 0.919 61 T HN 0.570 nan 8.240 nan 0.000 0.468 62 Y N 3.620 124.006 120.300 0.142 0.000 2.367 62 Y HA 0.486 5.037 4.550 0.002 0.000 0.342 62 Y C -0.432 175.593 175.900 0.208 0.000 0.979 62 Y CA -0.463 57.755 58.100 0.196 0.000 1.161 62 Y CB 0.596 39.157 38.460 0.168 0.000 1.155 62 Y HN 0.506 nan 8.280 nan 0.000 0.503 63 D N 3.737 124.011 120.400 -0.210 0.000 2.886 63 D HA 0.577 5.218 4.640 0.002 0.000 0.216 63 D C -1.028 175.151 176.300 -0.202 0.000 1.256 63 D CA -0.168 53.720 54.000 -0.187 0.000 0.844 63 D CB 1.960 42.834 40.800 0.124 0.000 1.669 63 D HN 0.852 nan 8.370 nan 0.000 0.513 64 G N 1.507 110.167 108.800 -0.234 0.000 2.682 64 G HA2 0.704 4.665 3.960 0.002 0.000 0.290 64 G HA3 0.704 4.665 3.960 0.002 0.000 0.290 64 G C -2.907 171.928 174.900 -0.107 0.000 1.425 64 G CA -1.111 43.897 45.100 -0.154 0.000 0.807 64 G HN 0.323 nan 8.290 nan 0.000 0.482 65 P HA 0.183 nan 4.420 nan 0.000 0.276 65 P C 0.931 178.206 177.300 -0.041 0.000 1.252 65 P CA -0.046 63.017 63.100 -0.061 0.000 0.802 65 P CB 1.217 32.881 31.700 -0.060 0.000 1.035 66 T N -2.853 111.690 114.554 -0.018 0.000 3.085 66 T HA 0.012 4.363 4.350 0.002 0.000 0.263 66 T C 0.563 175.274 174.700 0.018 0.000 1.127 66 T CA 0.382 62.488 62.100 0.009 0.000 1.103 66 T CB -0.337 68.541 68.868 0.016 0.000 0.921 66 T HN 0.660 nan 8.240 nan 0.000 0.510 67 E N 0.657 120.858 120.200 0.002 0.000 2.408 67 E HA 0.494 4.845 4.350 0.002 0.000 0.275 67 E C -3.311 173.282 176.600 -0.011 0.000 0.935 67 E CA -3.065 53.342 56.400 0.012 0.000 0.775 67 E CB 1.395 31.106 29.700 0.018 0.000 1.277 67 E HN -0.052 nan 8.360 nan 0.000 0.455 68 P HA 0.048 nan 4.420 nan 0.000 0.276 68 P C -0.720 176.567 177.300 -0.021 0.000 1.243 68 P CA 0.109 63.194 63.100 -0.025 0.000 0.768 68 P CB 0.850 32.550 31.700 0.000 0.000 0.856 69 S N 1.341 117.018 115.700 -0.040 0.000 2.567 69 S HA 0.238 4.709 4.470 0.002 0.000 0.270 69 S C 0.654 175.225 174.600 -0.048 0.000 1.152 69 S CA -0.744 57.432 58.200 -0.040 0.000 0.835 69 S CB 0.835 64.012 63.200 -0.039 0.000 1.115 69 S HN 0.010 nan 8.310 nan 0.000 0.459 70 V N 2.181 122.067 119.914 -0.048 0.000 2.295 70 V HA -0.132 3.989 4.120 0.002 0.000 0.246 70 V C 2.710 178.775 176.094 -0.048 0.000 1.049 70 V CA 2.651 64.921 62.300 -0.050 0.000 1.024 70 V CB -1.206 30.588 31.823 -0.049 0.000 0.648 70 V HN 0.943 nan 8.190 nan 0.000 0.447 71 S N 0.399 116.072 115.700 -0.046 0.000 2.382 71 S HA -0.127 4.344 4.470 0.002 0.000 0.228 71 S C 2.064 176.633 174.600 -0.051 0.000 1.027 71 S CA 1.279 59.451 58.200 -0.047 0.000 0.991 71 S CB -0.693 62.481 63.200 -0.044 0.000 0.823 71 S HN 0.710 nan 8.310 nan 0.000 0.469 72 G N 1.181 109.950 108.800 -0.051 0.000 2.446 72 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 72 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 72 G C 1.349 176.214 174.900 -0.059 0.000 1.168 72 G CA 0.652 45.719 45.100 -0.056 0.000 0.771 72 G HN 0.480 nan 8.290 nan 0.000 0.551 73 Q N -0.348 119.419 119.800 -0.054 0.000 2.123 73 Q HA 0.022 4.363 4.340 0.002 0.000 0.199 73 Q C 2.891 178.870 176.000 -0.035 0.000 0.966 73 Q CA 0.925 56.702 55.803 -0.044 0.000 0.845 73 Q CB -0.136 28.573 28.738 -0.049 0.000 0.907 73 Q HN 0.384 nan 8.270 nan 0.000 0.439 74 V N 1.259 121.147 119.914 -0.042 0.000 2.343 74 V HA -0.289 3.832 4.120 0.002 0.000 0.247 74 V C 2.342 178.406 176.094 -0.049 0.000 1.051 74 V CA 1.929 64.205 62.300 -0.039 0.000 1.036 74 V CB -0.567 31.232 31.823 -0.041 0.000 0.654 74 V HN 0.408 nan 8.190 nan 0.000 0.451 75 Q N -0.454 119.307 119.800 -0.065 0.000 2.084 75 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 75 Q C 2.293 178.212 176.000 -0.134 0.000 0.978 75 Q CA 1.767 57.516 55.803 -0.091 0.000 0.844 75 Q CB -0.121 28.561 28.738 -0.094 0.000 0.898 75 Q HN 0.601 nan 8.270 nan 0.000 0.426 76 L N -0.311 120.835 121.223 -0.128 0.000 2.017 76 L HA -0.202 4.139 4.340 0.002 0.000 0.208 76 L C 2.449 179.267 176.870 -0.087 0.000 1.073 76 L CA 0.845 55.568 54.840 -0.195 0.000 0.745 76 L CB -0.479 41.551 42.059 -0.047 0.000 0.894 76 L HN 0.123 nan 8.230 nan 0.000 0.432 77 V N 0.333 120.266 119.914 0.031 0.000 2.255 77 V HA -0.347 3.774 4.120 0.002 0.000 0.247 77 V C 2.034 178.147 176.094 0.032 0.000 1.051 77 V CA 2.480 64.831 62.300 0.084 0.000 1.018 77 V CB -0.838 31.013 31.823 0.046 0.000 0.641 77 V HN 0.516 nan 8.190 nan 0.000 0.445 78 N N 0.294 118.978 118.700 -0.026 0.000 2.120 78 N HA -0.180 4.561 4.740 0.002 0.000 0.188 78 N C 1.695 177.164 175.510 -0.069 0.000 1.024 78 N CA 1.446 54.475 53.050 -0.035 0.000 0.852 78 N CB -0.233 38.227 38.487 -0.045 0.000 1.003 78 N HN 0.479 nan 8.380 nan 0.000 0.424 79 N N 0.575 119.174 118.700 -0.168 0.000 2.069 79 N HA -0.120 4.621 4.740 0.002 0.000 0.191 79 N C 1.358 176.721 175.510 -0.245 0.000 1.031 79 N CA 1.090 53.983 53.050 -0.261 0.000 0.852 79 N CB -0.534 37.675 38.487 -0.464 0.000 1.018 79 N HN 0.191 nan 8.380 nan 0.000 0.423 80 F N 0.870 120.711 119.950 -0.182 0.000 2.186 80 F HA -0.047 4.481 4.527 0.002 0.000 0.299 80 F C 2.399 178.163 175.800 -0.060 0.000 1.090 80 F CA 0.359 58.172 58.000 -0.312 0.000 1.307 80 F CB -0.898 37.817 39.000 -0.475 0.000 1.019 80 F HN -0.178 nan 8.300 nan 0.000 0.489 81 V N 0.337 120.340 119.914 0.147 0.000 2.295 81 V HA -0.325 3.796 4.120 0.002 0.000 0.246 81 V C 1.828 177.985 176.094 0.105 0.000 1.049 81 V CA 2.315 64.691 62.300 0.125 0.000 1.024 81 V CB -0.868 31.002 31.823 0.077 0.000 0.648 81 V HN 0.382 nan 8.190 nan 0.000 0.447 82 N N -0.455 118.280 118.700 0.059 0.000 2.309 82 N HA -0.177 4.564 4.740 0.002 0.000 0.182 82 N C 1.694 177.248 175.510 0.073 0.000 1.018 82 N CA 0.745 53.822 53.050 0.044 0.000 0.876 82 N CB -0.081 38.409 38.487 0.005 0.000 0.972 82 N HN 0.583 nan 8.380 nan 0.000 0.434 83 Q N -0.384 119.486 119.800 0.117 0.000 2.403 83 Q HA 0.131 4.472 4.340 0.002 0.000 0.203 83 Q C 0.619 176.770 176.000 0.252 0.000 0.932 83 Q CA 0.145 56.057 55.803 0.182 0.000 0.945 83 Q CB 0.785 29.664 28.738 0.235 0.000 1.045 83 Q HN 0.434 nan 8.270 nan 0.000 0.511 84 G N 0.272 109.211 108.800 0.232 0.000 2.132 84 G HA2 -0.303 3.658 3.960 0.002 0.000 0.228 84 G HA3 -0.303 3.658 3.960 0.002 0.000 0.228 84 G C -0.313 174.713 174.900 0.211 0.000 1.000 84 G CA -0.437 44.770 45.100 0.178 0.000 0.693 84 G HN 0.364 nan 8.290 nan 0.000 0.515 85 Y N 0.592 120.951 120.300 0.098 0.000 2.550 85 Y HA 0.161 4.713 4.550 0.002 0.000 0.343 85 Y C 1.744 177.670 175.900 0.043 0.000 1.245 85 Y CA 0.414 58.557 58.100 0.073 0.000 1.462 85 Y CB 0.566 39.076 38.460 0.084 0.000 1.340 85 Y HN 0.159 nan 8.280 nan 0.000 0.604 86 D N 1.208 121.666 120.400 0.096 0.000 2.271 86 D HA 0.156 4.797 4.640 0.002 0.000 0.206 86 D C -0.009 176.339 176.300 0.080 0.000 0.967 86 D CA 0.722 54.757 54.000 0.058 0.000 0.867 86 D CB 0.413 41.211 40.800 -0.003 0.000 0.960 86 D HN 0.459 nan 8.370 nan 0.000 0.509 87 A N 0.355 123.236 122.820 0.102 0.000 2.594 87 A HA 0.664 4.985 4.320 0.002 0.000 0.295 87 A C -1.424 176.214 177.584 0.091 0.000 1.071 87 A CA -0.573 51.519 52.037 0.092 0.000 0.685 87 A CB 1.550 20.590 19.000 0.066 0.000 1.285 87 A HN 0.013 nan 8.150 nan 0.000 0.405 88 I N 1.459 122.074 120.570 0.075 0.000 2.533 88 I HA 0.461 4.632 4.170 0.002 0.000 0.290 88 I C -1.113 175.050 176.117 0.077 0.000 1.056 88 I CA -0.338 60.982 61.300 0.033 0.000 1.057 88 I CB 2.062 40.086 38.000 0.039 0.000 1.240 88 I HN 0.503 nan 8.210 nan 0.000 0.423 89 I N 6.810 127.425 120.570 0.075 0.000 2.410 89 I HA 0.512 4.683 4.170 0.002 0.000 0.286 89 I C -0.847 175.339 176.117 0.115 0.000 1.009 89 I CA -0.825 60.555 61.300 0.133 0.000 1.111 89 I CB 2.089 40.187 38.000 0.163 0.000 1.262 89 I HN 0.229 nan 8.210 nan 0.000 0.443 90 V N 5.091 125.145 119.914 0.233 0.000 2.709 90 V HA 0.481 4.602 4.120 0.002 0.000 0.308 90 V C -0.578 175.573 176.094 0.095 0.000 1.062 90 V CA -0.245 62.156 62.300 0.168 0.000 0.901 90 V CB 2.444 34.304 31.823 0.062 0.000 1.003 90 V HN 0.726 nan 8.190 nan 0.000 0.425 91 S N 5.715 121.338 115.700 -0.130 0.000 2.404 91 S HA 0.726 5.197 4.470 0.002 0.000 0.309 91 S C 0.103 174.590 174.600 -0.189 0.000 1.076 91 S CA 0.045 58.017 58.200 -0.381 0.000 1.095 91 S CB 0.340 63.127 63.200 -0.689 0.000 0.972 91 S HN 1.487 nan 8.310 nan 0.000 0.484 92 A N 3.962 126.692 122.820 -0.149 0.000 2.401 92 A HA 0.407 4.728 4.320 0.002 0.000 0.259 92 A C 1.372 178.886 177.584 -0.116 0.000 1.103 92 A CA -0.378 51.587 52.037 -0.119 0.000 0.789 92 A CB 0.301 19.230 19.000 -0.120 0.000 1.035 92 A HN 1.532 nan 8.150 nan 0.000 0.491 93 V N 0.463 120.318 119.914 -0.098 0.000 3.217 93 V HA 0.227 4.348 4.120 0.002 0.000 0.264 93 V C 0.749 176.795 176.094 -0.080 0.000 1.135 93 V CA 1.321 63.572 62.300 -0.082 0.000 1.142 93 V CB -0.834 30.949 31.823 -0.067 0.000 0.754 93 V HN 0.915 nan 8.190 nan 0.000 0.484 94 S N -0.158 115.489 115.700 -0.088 0.000 2.536 94 S HA 0.611 5.082 4.470 0.002 0.000 0.271 94 S C -2.359 172.182 174.600 -0.098 0.000 1.134 94 S CA -0.694 57.455 58.200 -0.085 0.000 0.897 94 S CB 2.152 65.309 63.200 -0.072 0.000 1.094 94 S HN 0.079 nan 8.310 nan 0.000 0.473 95 P HA -0.001 nan 4.420 nan 0.000 0.219 95 P C 0.612 177.845 177.300 -0.112 0.000 1.150 95 P CA 1.220 64.254 63.100 -0.111 0.000 0.814 95 P CB 0.005 31.650 31.700 -0.091 0.000 0.787 96 D N -1.858 118.487 120.400 -0.091 0.000 2.454 96 D HA 0.052 4.693 4.640 0.002 0.000 0.219 96 D C 1.980 178.236 176.300 -0.073 0.000 1.081 96 D CA 0.486 54.435 54.000 -0.085 0.000 0.867 96 D CB -1.012 39.745 40.800 -0.072 0.000 1.054 96 D HN 0.065 nan 8.370 nan 0.000 0.500 97 G N 1.153 109.912 108.800 -0.069 0.000 2.432 97 G HA2 -0.117 3.844 3.960 0.002 0.000 0.219 97 G HA3 -0.117 3.844 3.960 0.002 0.000 0.219 97 G C 1.457 176.324 174.900 -0.056 0.000 1.135 97 G CA 0.474 45.539 45.100 -0.059 0.000 0.767 97 G HN 0.202 nan 8.290 nan 0.000 0.550 98 L N 0.253 121.439 121.223 -0.061 0.000 2.592 98 L HA 0.252 4.593 4.340 0.002 0.000 0.227 98 L C 2.467 179.307 176.870 -0.051 0.000 1.127 98 L CA 0.015 54.824 54.840 -0.052 0.000 0.884 98 L CB -0.198 41.830 42.059 -0.051 0.000 1.065 98 L HN 0.154 nan 8.230 nan 0.000 0.457 99 c N 0.567 119.130 118.600 -0.062 0.000 2.432 99 c HA -0.098 4.473 4.570 0.002 0.000 0.277 99 c C 0.295 174.356 174.090 -0.049 0.000 1.249 99 c CA 0.757 57.047 56.329 -0.066 0.000 1.725 99 c CB -1.288 41.173 42.510 -0.082 0.000 2.028 99 c HN 0.376 nan 8.230 nan 0.000 0.477 100 P HA -0.117 nan 4.420 nan 0.000 0.215 100 P C 1.558 178.844 177.300 -0.023 0.000 1.157 100 P CA 2.594 65.676 63.100 -0.031 0.000 0.874 100 P CB -0.190 31.492 31.700 -0.030 0.000 0.790 101 A N -0.915 121.891 122.820 -0.023 0.000 1.898 101 A HA -0.124 4.197 4.320 0.002 0.000 0.216 101 A C 2.216 179.797 177.584 -0.004 0.000 1.181 101 A CA 1.326 53.355 52.037 -0.013 0.000 0.620 101 A CB -1.565 17.427 19.000 -0.014 0.000 0.819 101 A HN 0.112 nan 8.150 nan 0.000 0.442 102 L N -0.882 120.335 121.223 -0.011 0.000 2.109 102 L HA -0.129 4.213 4.340 0.002 0.000 0.207 102 L C 2.501 179.368 176.870 -0.006 0.000 1.086 102 L CA 1.292 56.129 54.840 -0.004 0.000 0.760 102 L CB -0.366 41.681 42.059 -0.019 0.000 0.910 102 L HN 0.329 nan 8.230 nan 0.000 0.437 103 K N -0.072 120.317 120.400 -0.018 0.000 2.097 103 K HA -0.186 4.135 4.320 0.002 0.000 0.205 103 K C 2.237 178.836 176.600 -0.001 0.000 1.050 103 K CA 1.046 57.325 56.287 -0.015 0.000 0.938 103 K CB -0.124 32.360 32.500 -0.025 0.000 0.718 103 K HN 0.171 nan 8.250 nan 0.000 0.442 104 R N 1.006 121.507 120.500 0.000 0.000 2.081 104 R HA -0.142 4.199 4.340 0.002 0.000 0.235 104 R C 2.226 178.537 176.300 0.020 0.000 1.131 104 R CA 1.429 57.533 56.100 0.008 0.000 0.960 104 R CB -0.238 30.065 30.300 0.005 0.000 0.856 104 R HN 0.175 nan 8.270 nan 0.000 0.436 105 A N 1.009 123.844 122.820 0.025 0.000 1.883 105 A HA -0.208 4.113 4.320 0.002 0.000 0.217 105 A C 2.247 179.856 177.584 0.042 0.000 1.186 105 A CA 1.855 53.917 52.037 0.042 0.000 0.624 105 A CB -0.505 18.525 19.000 0.050 0.000 0.822 105 A HN 0.391 nan 8.150 nan 0.000 0.444 106 M N -1.284 118.336 119.600 0.033 0.000 2.175 106 M HA -0.187 4.294 4.480 0.002 0.000 0.264 106 M C 2.372 178.691 176.300 0.031 0.000 1.063 106 M CA 1.463 56.784 55.300 0.035 0.000 1.119 106 M CB -0.400 32.215 32.600 0.026 0.000 1.377 106 M HN 0.494 nan 8.290 nan 0.000 0.415 107 Q N 0.082 119.897 119.800 0.023 0.000 2.181 107 Q HA -0.131 4.210 4.340 0.002 0.000 0.205 107 Q C 1.578 177.593 176.000 0.025 0.000 0.980 107 Q CA 1.208 57.023 55.803 0.021 0.000 0.862 107 Q CB -0.040 28.707 28.738 0.015 0.000 0.905 107 Q HN 0.475 nan 8.270 nan 0.000 0.429 108 R N -0.975 119.543 120.500 0.031 0.000 2.317 108 R HA 0.108 4.449 4.340 0.002 0.000 0.208 108 R C 0.758 177.082 176.300 0.040 0.000 0.914 108 R CA 0.523 56.644 56.100 0.035 0.000 1.060 108 R CB 0.587 30.910 30.300 0.039 0.000 1.015 108 R HN 0.342 nan 8.270 nan 0.000 0.498 109 G N 0.936 109.761 108.800 0.042 0.000 2.143 109 G HA2 -0.250 3.711 3.960 0.002 0.000 0.249 109 G HA3 -0.250 3.711 3.960 0.002 0.000 0.249 109 G C 0.184 175.117 174.900 0.056 0.000 0.981 109 G CA 0.001 45.129 45.100 0.046 0.000 0.665 109 G HN 0.144 nan 8.290 nan 0.000 0.528 110 V N 1.971 121.923 119.914 0.064 0.000 2.555 110 V HA 0.319 4.440 4.120 0.002 0.000 0.286 110 V C 0.711 176.852 176.094 0.080 0.000 1.044 110 V CA -0.590 61.757 62.300 0.078 0.000 1.026 110 V CB 1.328 33.206 31.823 0.091 0.000 0.981 110 V HN 0.242 nan 8.190 nan 0.000 0.480 111 K N 5.180 125.631 120.400 0.085 0.000 2.368 111 K HA 0.395 4.716 4.320 0.002 0.000 0.282 111 K C -0.561 176.105 176.600 0.110 0.000 1.035 111 K CA -0.246 56.103 56.287 0.102 0.000 0.973 111 K CB 0.829 33.389 32.500 0.099 0.000 0.957 111 K HN 0.359 nan 8.250 nan 0.000 0.474 112 I N 4.958 125.602 120.570 0.122 0.000 2.389 112 I HA 0.314 4.485 4.170 0.002 0.000 0.288 112 I C -0.393 175.821 176.117 0.162 0.000 0.999 112 I CA -0.973 60.397 61.300 0.116 0.000 1.129 112 I CB 0.984 39.029 38.000 0.075 0.000 1.288 112 I HN 0.326 nan 8.210 nan 0.000 0.444 113 L N 5.454 126.785 121.223 0.180 0.000 2.370 113 L HA 0.645 4.986 4.340 0.002 0.000 0.266 113 L C 0.510 177.524 176.870 0.240 0.000 1.002 113 L CA -0.393 54.593 54.840 0.244 0.000 0.818 113 L CB 2.139 44.357 42.059 0.264 0.000 1.325 113 L HN 0.664 nan 8.230 nan 0.000 0.418 114 T N -2.150 112.576 114.554 0.287 0.000 2.945 114 T HA 0.751 5.102 4.350 0.002 0.000 0.286 114 T C -1.031 173.997 174.700 0.547 0.000 1.025 114 T CA -0.651 61.633 62.100 0.307 0.000 1.039 114 T CB 1.688 70.628 68.868 0.120 0.000 1.068 114 T HN 0.673 nan 8.240 nan 0.000 0.497 115 W N 1.934 123.408 121.300 0.291 0.000 3.127 115 W HA 0.530 5.191 4.660 0.002 0.000 0.330 115 W C -0.052 176.728 176.519 0.435 0.000 1.187 115 W CA -0.685 56.873 57.345 0.356 0.000 1.198 115 W CB 0.480 30.102 29.460 0.269 0.000 1.408 115 W HN 0.827 nan 8.180 nan 0.000 0.529 116 D N 1.397 121.997 120.400 0.334 0.000 4.286 116 D HA -0.264 4.377 4.640 0.002 0.000 0.203 116 D C -0.550 175.911 176.300 0.269 0.000 1.071 116 D CA 2.852 56.953 54.000 0.170 0.000 2.291 116 D CB -1.402 39.193 40.800 -0.341 0.000 1.164 116 D HN 0.490 nan 8.370 nan 0.000 0.407 117 S N 0.337 116.047 115.700 0.017 0.000 2.498 117 S HA 0.499 4.970 4.470 0.002 0.000 0.317 117 S C -0.984 173.476 174.600 -0.233 0.000 1.090 117 S CA -0.315 57.835 58.200 -0.083 0.000 1.089 117 S CB 1.431 64.552 63.200 -0.132 0.000 0.997 117 S HN 0.371 nan 8.310 nan 0.000 0.470 118 D N 2.336 122.436 120.400 -0.499 0.000 2.383 118 D HA 0.468 5.109 4.640 0.002 0.000 0.248 118 D C 0.793 176.899 176.300 -0.323 0.000 1.170 118 D CA 0.082 53.684 54.000 -0.663 0.000 0.977 118 D CB 1.363 41.555 40.800 -1.014 0.000 1.120 118 D HN 0.622 nan 8.370 nan 0.000 0.481 119 T N -1.613 112.776 114.554 -0.275 0.000 2.892 119 T HA 0.415 4.766 4.350 0.002 0.000 0.280 119 T C 0.281 174.811 174.700 -0.283 0.000 1.004 119 T CA -0.912 61.056 62.100 -0.220 0.000 0.950 119 T CB 0.384 69.147 68.868 -0.175 0.000 1.309 119 T HN 0.227 nan 8.240 nan 0.000 0.592 120 K N 2.111 122.339 120.400 -0.286 0.000 2.485 120 K HA 0.106 4.427 4.320 0.002 0.000 0.277 120 K C -1.491 174.789 176.600 -0.533 0.000 0.990 120 K CA -1.325 54.710 56.287 -0.419 0.000 0.994 120 K CB 0.354 32.658 32.500 -0.326 0.000 0.906 120 K HN 0.438 nan 8.250 nan 0.000 0.488 121 P HA -0.225 nan 4.420 nan 0.000 0.219 121 P C 0.770 177.617 177.300 -0.756 0.000 1.146 121 P CA 1.400 64.084 63.100 -0.694 0.000 0.808 121 P CB 0.124 31.387 31.700 -0.729 0.000 0.779 122 E N -0.589 119.035 120.200 -0.959 0.000 2.427 122 E HA -0.073 4.278 4.350 0.002 0.000 0.196 122 E C 0.908 177.310 176.600 -0.330 0.000 1.028 122 E CA 0.627 56.579 56.400 -0.747 0.000 0.864 122 E CB -1.055 28.265 29.700 -0.635 0.000 0.813 122 E HN 0.220 nan 8.360 nan 0.000 0.514 123 c N 1.156 119.581 118.600 -0.292 0.000 2.791 123 c HA 0.314 4.885 4.570 0.002 0.000 0.270 123 c C 0.775 174.794 174.090 -0.119 0.000 1.257 123 c CA -0.325 55.900 56.329 -0.172 0.000 1.699 123 c CB -1.273 41.138 42.510 -0.164 0.000 1.904 123 c HN 0.444 nan 8.230 nan 0.000 0.603 124 R N -1.861 118.562 120.500 -0.127 0.000 2.781 124 R HA 0.594 4.935 4.340 0.002 0.000 0.268 124 R C -0.072 176.195 176.300 -0.054 0.000 1.047 124 R CA -0.332 55.736 56.100 -0.052 0.000 0.925 124 R CB 0.165 30.449 30.300 -0.027 0.000 1.246 124 R HN -0.218 nan 8.270 nan 0.000 0.456 125 S N -1.421 114.277 115.700 -0.004 0.000 2.527 125 S HA 0.344 4.815 4.470 0.002 0.000 0.225 125 S C -0.501 173.882 174.600 -0.361 0.000 1.046 125 S CA 0.431 58.547 58.200 -0.139 0.000 0.929 125 S CB -0.117 63.102 63.200 0.031 0.000 0.851 125 S HN 0.418 nan 8.310 nan 0.000 0.565 126 Y N 0.195 120.571 120.300 0.128 0.000 2.446 126 Y HA 0.555 5.106 4.550 0.002 0.000 0.345 126 Y C -0.921 175.130 175.900 0.251 0.000 0.984 126 Y CA -1.309 56.893 58.100 0.169 0.000 1.058 126 Y CB 1.025 39.570 38.460 0.141 0.000 1.220 126 Y HN 0.191 nan 8.280 nan 0.000 0.455 127 Y N 4.523 124.970 120.300 0.245 0.000 2.334 127 Y HA 0.513 5.064 4.550 0.002 0.000 0.336 127 Y C -1.172 174.862 175.900 0.223 0.000 0.960 127 Y CA -2.341 55.886 58.100 0.212 0.000 1.164 127 Y CB 0.644 39.209 38.460 0.175 0.000 1.155 127 Y HN 0.434 nan 8.280 nan 0.000 0.478 128 I N 6.977 127.690 120.570 0.238 0.000 2.281 128 I HA 0.201 4.372 4.170 0.002 0.000 0.293 128 I C -0.097 175.922 176.117 -0.164 0.000 1.085 128 I CA -0.090 61.258 61.300 0.080 0.000 1.257 128 I CB 0.053 38.206 38.000 0.255 0.000 1.430 128 I HN 0.676 nan 8.210 nan 0.000 0.489 129 N N 6.003 124.445 118.700 -0.430 0.000 2.407 129 N HA 0.145 4.886 4.740 0.002 0.000 0.277 129 N C 1.216 176.475 175.510 -0.419 0.000 0.995 129 N CA -0.489 52.150 53.050 -0.685 0.000 0.903 129 N CB 1.464 39.376 38.487 -0.958 0.000 1.218 129 N HN 0.472 nan 8.380 nan 0.000 0.487 130 Q N 2.416 121.907 119.800 -0.515 0.000 2.291 130 Q HA 0.059 4.400 4.340 0.002 0.000 0.206 130 Q C 0.314 175.944 176.000 -0.617 0.000 0.976 130 Q CA 0.804 56.121 55.803 -0.810 0.000 0.875 130 Q CB 0.214 27.757 28.738 -1.991 0.000 0.927 130 Q HN 0.623 nan 8.270 nan 0.000 0.450 131 G N 0.573 109.098 108.800 -0.459 0.000 2.377 131 G HA2 0.258 4.219 3.960 0.002 0.000 0.297 131 G HA3 0.258 4.219 3.960 0.002 0.000 0.297 131 G C -0.935 173.854 174.900 -0.185 0.000 1.547 131 G CA -0.345 44.566 45.100 -0.316 0.000 0.833 131 G HN 0.192 nan 8.290 nan 0.000 0.583 132 T N -0.434 114.053 114.554 -0.112 0.000 2.860 132 T HA 0.462 4.813 4.350 0.002 0.000 0.299 132 T C -1.331 173.372 174.700 0.005 0.000 1.045 132 T CA -0.809 61.274 62.100 -0.028 0.000 1.071 132 T CB 1.724 70.577 68.868 -0.025 0.000 0.985 132 T HN 0.134 nan 8.240 nan 0.000 0.537 133 P HA -0.082 nan 4.420 nan 0.000 0.216 133 P C 1.522 178.878 177.300 0.095 0.000 1.150 133 P CA 1.099 64.320 63.100 0.202 0.000 0.843 133 P CB 0.085 31.895 31.700 0.183 0.000 0.787 134 K N -0.176 120.250 120.400 0.043 0.000 2.057 134 K HA -0.189 4.132 4.320 0.002 0.000 0.207 134 K C 2.194 178.800 176.600 0.010 0.000 1.049 134 K CA 1.412 57.715 56.287 0.027 0.000 0.931 134 K CB -0.230 32.277 32.500 0.011 0.000 0.714 134 K HN 0.113 nan 8.250 nan 0.000 0.440 135 Q N 0.246 120.033 119.800 -0.022 0.000 2.050 135 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 135 Q C 2.211 178.186 176.000 -0.042 0.000 0.980 135 Q CA 1.545 57.322 55.803 -0.043 0.000 0.840 135 Q CB -0.011 28.677 28.738 -0.084 0.000 0.898 135 Q HN 0.328 nan 8.270 nan 0.000 0.424 136 L N -0.696 120.462 121.223 -0.107 0.000 2.095 136 L HA -0.020 4.321 4.340 0.002 0.000 0.204 136 L C 2.412 179.335 176.870 0.088 0.000 1.080 136 L CA 0.857 55.629 54.840 -0.115 0.000 0.759 136 L CB -0.700 40.962 42.059 -0.662 0.000 0.914 136 L HN 0.314 nan 8.230 nan 0.000 0.439 137 G N -0.907 107.946 108.800 0.088 0.000 2.440 137 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 137 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 137 G C 1.819 176.788 174.900 0.115 0.000 1.154 137 G CA 1.136 46.320 45.100 0.140 0.000 0.767 137 G HN 0.329 nan 8.290 nan 0.000 0.552 138 S N -0.256 115.493 115.700 0.081 0.000 2.368 138 S HA -0.059 4.412 4.470 0.002 0.000 0.224 138 S C 2.503 177.153 174.600 0.085 0.000 1.029 138 S CA 1.469 59.712 58.200 0.072 0.000 0.988 138 S CB -0.292 62.932 63.200 0.041 0.000 0.838 138 S HN 0.386 nan 8.310 nan 0.000 0.462 139 M N 0.611 120.271 119.600 0.099 0.000 2.080 139 M HA -0.130 4.351 4.480 0.002 0.000 0.260 139 M C 2.055 178.427 176.300 0.120 0.000 1.068 139 M CA 1.561 56.938 55.300 0.129 0.000 1.109 139 M CB -0.547 32.187 32.600 0.223 0.000 1.342 139 M HN 0.344 nan 8.290 nan 0.000 0.405 140 L N -0.929 120.347 121.223 0.089 0.000 2.017 140 L HA -0.201 4.141 4.340 0.002 0.000 0.208 140 L C 2.353 179.252 176.870 0.048 0.000 1.073 140 L CA 0.974 55.803 54.840 -0.019 0.000 0.745 140 L CB -0.677 41.334 42.059 -0.081 0.000 0.894 140 L HN 0.138 nan 8.230 nan 0.000 0.432 141 V N -0.453 119.526 119.914 0.109 0.000 2.379 141 V HA -0.220 3.901 4.120 0.002 0.000 0.245 141 V C 2.310 178.493 176.094 0.148 0.000 1.044 141 V CA 1.570 63.962 62.300 0.154 0.000 1.036 141 V CB -0.442 31.482 31.823 0.169 0.000 0.664 141 V HN 0.422 nan 8.190 nan 0.000 0.453 142 E N -0.198 120.076 120.200 0.123 0.000 2.077 142 E HA -0.228 4.123 4.350 0.002 0.000 0.193 142 E C 2.261 178.937 176.600 0.126 0.000 0.989 142 E CA 1.543 58.015 56.400 0.120 0.000 0.800 142 E CB -0.228 29.520 29.700 0.079 0.000 0.746 142 E HN 0.515 nan 8.360 nan 0.000 0.452 143 M N 0.253 119.913 119.600 0.099 0.000 2.086 143 M HA -0.172 4.309 4.480 0.002 0.000 0.261 143 M C 2.526 178.897 176.300 0.119 0.000 1.067 143 M CA 1.459 56.817 55.300 0.097 0.000 1.116 143 M CB -0.284 32.360 32.600 0.072 0.000 1.348 143 M HN 0.160 nan 8.290 nan 0.000 0.407 144 A N 0.408 123.287 122.820 0.099 0.000 1.877 144 A HA -0.083 4.238 4.320 0.002 0.000 0.216 144 A C 2.356 180.037 177.584 0.161 0.000 1.186 144 A CA 2.021 54.102 52.037 0.074 0.000 0.620 144 A CB -0.995 18.042 19.000 0.062 0.000 0.822 144 A HN 0.509 nan 8.150 nan 0.000 0.443 145 A N -1.146 121.843 122.820 0.282 0.000 1.933 145 A HA -0.168 4.153 4.320 0.002 0.000 0.218 145 A C 1.988 179.700 177.584 0.212 0.000 1.175 145 A CA 2.096 54.306 52.037 0.289 0.000 0.628 145 A CB -0.867 18.226 19.000 0.155 0.000 0.814 145 A HN 0.774 nan 8.150 nan 0.000 0.444 146 H N -0.415 118.715 119.070 0.099 0.000 2.387 146 H HA -0.102 4.455 4.556 0.002 0.000 0.299 146 H C 2.064 177.423 175.328 0.052 0.000 1.099 146 H CA 2.325 58.414 56.048 0.069 0.000 1.315 146 H CB -0.030 29.764 29.762 0.052 0.000 1.380 146 H HN 0.588 nan 8.280 nan 0.000 0.513 147 Q N -1.002 118.812 119.800 0.022 0.000 2.204 147 Q HA 0.015 4.356 4.340 0.002 0.000 0.198 147 Q C 2.479 178.439 176.000 -0.067 0.000 0.946 147 Q CA 0.917 56.686 55.803 -0.056 0.000 0.859 147 Q CB 0.542 29.280 28.738 -0.001 0.000 0.946 147 Q HN 0.306 nan 8.270 nan 0.000 0.474 148 V N 1.113 120.997 119.914 -0.049 0.000 2.307 148 V HA -0.193 3.928 4.120 0.002 0.000 0.245 148 V C 0.687 176.776 176.094 -0.009 0.000 1.045 148 V CA 1.475 63.720 62.300 -0.091 0.000 1.024 148 V CB -0.492 31.186 31.823 -0.242 0.000 0.651 148 V HN 0.507 nan 8.190 nan 0.000 0.449 149 D N 0.685 121.127 120.400 0.069 0.000 2.702 149 D HA -0.207 4.434 4.640 0.002 0.000 0.233 149 D C 0.074 176.428 176.300 0.090 0.000 1.164 149 D CA 1.093 55.138 54.000 0.075 0.000 0.638 149 D CB -0.760 40.038 40.800 -0.005 0.000 1.041 149 D HN 0.820 nan 8.370 nan 0.000 0.422 150 K N -1.761 118.735 120.400 0.160 0.000 2.556 150 K HA 0.461 4.782 4.320 0.002 0.000 0.274 150 K C 0.421 177.195 176.600 0.289 0.000 0.966 150 K CA -1.008 55.372 56.287 0.155 0.000 0.865 150 K CB 1.063 33.609 32.500 0.077 0.000 1.444 150 K HN -0.139 nan 8.250 nan 0.000 0.433 151 E N 0.865 121.199 120.200 0.223 0.000 2.076 151 E HA -0.026 4.325 4.350 0.002 0.000 0.190 151 E C -0.366 176.433 176.600 0.331 0.000 0.979 151 E CA 0.973 57.527 56.400 0.257 0.000 0.807 151 E CB 0.217 30.002 29.700 0.141 0.000 0.761 151 E HN 0.322 nan 8.360 nan 0.000 0.454 152 K N 0.771 121.299 120.400 0.213 0.000 2.263 152 K HA 0.535 4.856 4.320 0.002 0.000 0.272 152 K C -0.874 175.770 176.600 0.073 0.000 1.033 152 K CA -0.373 56.015 56.287 0.167 0.000 0.884 152 K CB 1.893 34.449 32.500 0.093 0.000 1.107 152 K HN -0.026 nan 8.250 nan 0.000 0.460 153 A N 3.139 125.964 122.820 0.009 0.000 2.609 153 A HA 0.546 4.867 4.320 0.002 0.000 0.291 153 A C -1.430 176.014 177.584 -0.233 0.000 1.096 153 A CA -0.974 50.909 52.037 -0.256 0.000 0.684 153 A CB 1.367 19.940 19.000 -0.712 0.000 1.282 153 A HN 0.588 nan 8.150 nan 0.000 0.412 154 K N 0.634 120.883 120.400 -0.252 0.000 2.292 154 K HA 0.684 5.005 4.320 0.002 0.000 0.257 154 K C -1.397 175.038 176.600 -0.274 0.000 0.940 154 K CA -0.578 55.595 56.287 -0.190 0.000 0.811 154 K CB 2.238 34.671 32.500 -0.112 0.000 1.120 154 K HN 0.410 nan 8.250 nan 0.000 0.428 155 V N 1.266 121.039 119.914 -0.235 0.000 2.876 155 V HA 0.682 4.803 4.120 0.002 0.000 0.312 155 V C -0.950 175.029 176.094 -0.192 0.000 1.085 155 V CA -0.960 61.181 62.300 -0.265 0.000 0.945 155 V CB 1.986 33.621 31.823 -0.313 0.000 1.017 155 V HN 0.911 nan 8.190 nan 0.000 0.428 156 A N 2.736 125.420 122.820 -0.226 0.000 2.365 156 A HA 0.908 5.229 4.320 0.002 0.000 0.318 156 A C -1.317 176.172 177.584 -0.158 0.000 1.091 156 A CA -0.362 51.577 52.037 -0.163 0.000 0.763 156 A CB 0.948 19.825 19.000 -0.204 0.000 1.248 156 A HN 0.572 nan 8.150 nan 0.000 0.442 157 F N 0.840 120.773 119.950 -0.028 0.000 2.399 157 F HA 0.622 5.150 4.527 0.002 0.000 0.334 157 F C -0.284 175.594 175.800 0.131 0.000 1.097 157 F CA -0.188 57.857 58.000 0.075 0.000 1.076 157 F CB 1.592 40.667 39.000 0.125 0.000 1.162 157 F HN 0.518 nan 8.300 nan 0.000 0.495 158 F N 6.255 126.300 119.950 0.158 0.000 2.730 158 F HA 0.469 4.996 4.527 0.001 0.000 0.335 158 F C -1.676 174.227 175.800 0.171 0.000 1.212 158 F CA -0.663 57.340 58.000 0.004 0.000 1.016 158 F CB 0.685 39.644 39.000 -0.069 0.000 1.290 158 F HN 0.572 nan 8.300 nan 0.000 0.495 159 Y N 1.766 121.941 120.300 -0.207 0.000 3.059 159 Y HA 0.461 5.012 4.550 0.001 0.000 0.301 159 Y C 0.519 176.346 175.900 -0.121 0.000 1.677 159 Y CA -0.220 57.746 58.100 -0.222 0.000 1.079 159 Y CB 0.301 38.758 38.460 -0.005 0.000 1.534 159 Y HN 0.253 nan 8.280 nan 0.000 0.473 160 S N 0.752 116.474 115.700 0.038 0.000 2.348 160 S HA 0.205 4.676 4.470 0.002 0.000 0.219 160 S C 0.568 174.978 174.600 -0.317 0.000 1.033 160 S CA 0.826 58.960 58.200 -0.110 0.000 0.974 160 S CB -0.735 62.461 63.200 -0.007 0.000 0.868 160 S HN 1.270 nan 8.310 nan 0.000 0.459 161 S N 0.206 115.743 115.700 -0.272 0.000 2.565 161 S HA 0.525 4.997 4.470 0.002 0.000 0.269 161 S C -2.982 171.194 174.600 -0.706 0.000 1.153 161 S CA -1.067 56.756 58.200 -0.629 0.000 0.835 161 S CB 1.625 64.668 63.200 -0.262 0.000 1.122 161 S HN 0.097 nan 8.310 nan 0.000 0.462 162 P HA 0.097 nan 4.420 nan 0.000 0.245 162 P C 1.016 178.186 177.300 -0.217 0.000 1.212 162 P CA 0.895 63.625 63.100 -0.617 0.000 0.774 162 P CB -0.247 31.037 31.700 -0.695 0.000 0.999 163 T N -4.799 109.642 114.554 -0.189 0.000 2.959 163 T HA 0.135 4.486 4.350 0.002 0.000 0.254 163 T C 0.726 175.376 174.700 -0.083 0.000 1.003 163 T CA -0.164 61.872 62.100 -0.106 0.000 0.950 163 T CB -0.681 68.129 68.868 -0.097 0.000 1.090 163 T HN -0.121 nan 8.240 nan 0.000 0.503 164 V N 3.232 123.098 119.914 -0.079 0.000 2.763 164 V HA 0.103 4.224 4.120 0.002 0.000 0.306 164 V C 1.571 177.593 176.094 -0.121 0.000 1.059 164 V CA 0.947 63.196 62.300 -0.085 0.000 1.138 164 V CB 0.819 32.602 31.823 -0.065 0.000 0.940 164 V HN 0.599 nan 8.190 nan 0.000 0.489 165 T N 4.629 119.093 114.554 -0.150 0.000 2.643 165 T HA -0.144 4.207 4.350 0.002 0.000 0.264 165 T C 1.497 176.028 174.700 -0.282 0.000 1.045 165 T CA 1.727 63.723 62.100 -0.173 0.000 1.155 165 T CB -0.364 68.403 68.868 -0.169 0.000 0.863 165 T HN 1.012 nan 8.240 nan 0.000 0.420 166 D N 1.742 121.903 120.400 -0.398 0.000 2.084 166 D HA -0.159 4.482 4.640 0.002 0.000 0.194 166 D C 2.064 177.520 176.300 -1.406 0.000 0.990 166 D CA 1.338 54.868 54.000 -0.783 0.000 0.826 166 D CB -0.806 39.596 40.800 -0.665 0.000 0.971 166 D HN 0.406 nan 8.370 nan 0.000 0.453 167 Q N -0.157 119.047 119.800 -0.994 0.000 2.167 167 Q HA -0.017 4.324 4.340 0.002 0.000 0.202 167 Q C 2.044 177.742 176.000 -0.504 0.000 0.970 167 Q CA 0.840 56.168 55.803 -0.790 0.000 0.855 167 Q CB -0.090 28.485 28.738 -0.272 0.000 0.911 167 Q HN 0.380 nan 8.270 nan 0.000 0.438 168 N N 0.585 119.114 118.700 -0.285 0.000 2.270 168 N HA -0.134 4.607 4.740 0.002 0.000 0.181 168 N C 1.653 177.077 175.510 -0.143 0.000 1.016 168 N CA 0.947 53.921 53.050 -0.126 0.000 0.870 168 N CB 0.048 38.534 38.487 -0.001 0.000 0.979 168 N HN 0.368 nan 8.380 nan 0.000 0.431 169 Q N -0.321 119.353 119.800 -0.211 0.000 2.084 169 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 169 Q C 1.800 177.838 176.000 0.064 0.000 0.978 169 Q CA 1.177 56.926 55.803 -0.090 0.000 0.844 169 Q CB -0.082 28.601 28.738 -0.092 0.000 0.898 169 Q HN 0.475 nan 8.270 nan 0.000 0.426 170 W N -0.419 120.871 121.300 -0.017 0.000 2.381 170 W HA -0.052 4.609 4.660 0.002 0.000 0.301 170 W C 2.041 178.534 176.519 -0.044 0.000 1.205 170 W CA 0.198 57.548 57.345 0.009 0.000 1.285 170 W CB -1.045 28.467 29.460 0.087 0.000 1.133 170 W HN -0.024 nan 8.180 nan 0.000 0.521 171 V N 0.909 120.850 119.914 0.045 0.000 2.548 171 V HA -0.237 3.884 4.120 0.002 0.000 0.249 171 V C 2.334 178.340 176.094 -0.147 0.000 1.055 171 V CA 1.605 63.817 62.300 -0.148 0.000 1.065 171 V CB -0.681 30.873 31.823 -0.449 0.000 0.681 171 V HN 0.095 nan 8.190 nan 0.000 0.462 172 K N -0.295 120.062 120.400 -0.071 0.000 2.063 172 K HA -0.193 4.128 4.320 0.002 0.000 0.208 172 K C 2.231 178.824 176.600 -0.011 0.000 1.048 172 K CA 1.507 57.767 56.287 -0.046 0.000 0.928 172 K CB -0.148 32.342 32.500 -0.017 0.000 0.713 172 K HN 0.418 nan 8.250 nan 0.000 0.442 173 E N 0.275 120.497 120.200 0.038 0.000 2.072 173 E HA -0.127 4.224 4.350 0.002 0.000 0.191 173 E C 2.029 178.671 176.600 0.069 0.000 0.985 173 E CA 0.998 57.432 56.400 0.057 0.000 0.801 173 E CB -0.125 29.627 29.700 0.087 0.000 0.750 173 E HN 0.296 nan 8.360 nan 0.000 0.452 174 A N 1.759 124.638 122.820 0.098 0.000 1.902 174 A HA -0.195 4.126 4.320 0.002 0.000 0.217 174 A C 2.084 179.760 177.584 0.153 0.000 1.181 174 A CA 1.518 53.655 52.037 0.168 0.000 0.623 174 A CB -0.313 18.866 19.000 0.298 0.000 0.818 174 A HN 0.100 nan 8.150 nan 0.000 0.443 175 K N -0.366 120.041 120.400 0.010 0.000 2.097 175 K HA -0.028 4.293 4.320 0.002 0.000 0.205 175 K C 2.312 178.932 176.600 0.034 0.000 1.050 175 K CA 1.006 57.286 56.287 -0.012 0.000 0.938 175 K CB -0.298 32.101 32.500 -0.168 0.000 0.718 175 K HN 0.443 nan 8.250 nan 0.000 0.442 176 A N 1.924 124.755 122.820 0.018 0.000 1.902 176 A HA -0.214 4.107 4.320 0.002 0.000 0.217 176 A C 2.067 179.663 177.584 0.020 0.000 1.181 176 A CA 1.640 53.686 52.037 0.016 0.000 0.623 176 A CB -0.366 18.640 19.000 0.010 0.000 0.818 176 A HN 0.210 nan 8.150 nan 0.000 0.443 177 K N -0.360 120.063 120.400 0.037 0.000 2.057 177 K HA -0.088 4.233 4.320 0.002 0.000 0.207 177 K C 1.828 178.439 176.600 0.019 0.000 1.049 177 K CA 1.538 57.840 56.287 0.024 0.000 0.931 177 K CB -0.309 32.222 32.500 0.052 0.000 0.714 177 K HN 0.508 nan 8.250 nan 0.000 0.440 178 I N 1.140 121.765 120.570 0.090 0.000 2.226 178 I HA -0.302 3.869 4.170 0.002 0.000 0.245 178 I C 2.473 178.610 176.117 0.033 0.000 1.100 178 I CA 1.536 62.897 61.300 0.102 0.000 1.374 178 I CB -0.363 37.794 38.000 0.261 0.000 1.057 178 I HN 0.322 nan 8.210 nan 0.000 0.413 179 S N 0.297 116.023 115.700 0.043 0.000 2.399 179 S HA -0.247 4.224 4.470 0.002 0.000 0.231 179 S C 1.878 176.463 174.600 -0.026 0.000 1.022 179 S CA 1.176 59.390 58.200 0.023 0.000 0.983 179 S CB -0.386 62.829 63.200 0.026 0.000 0.803 179 S HN 0.522 nan 8.310 nan 0.000 0.480 180 Q N 0.630 120.398 119.800 -0.053 0.000 2.134 180 Q HA 0.133 4.474 4.340 0.002 0.000 0.195 180 Q C 2.061 177.966 176.000 -0.157 0.000 0.958 180 Q CA 1.263 57.016 55.803 -0.083 0.000 0.840 180 Q CB -0.014 28.683 28.738 -0.069 0.000 0.918 180 Q HN 0.698 nan 8.270 nan 0.000 0.467 181 E N -0.693 119.352 120.200 -0.258 0.000 2.431 181 E HA 0.039 4.390 4.350 0.002 0.000 0.200 181 E C -0.107 175.994 176.600 -0.832 0.000 0.995 181 E CA 0.185 56.292 56.400 -0.489 0.000 0.915 181 E CB 0.696 30.070 29.700 -0.544 0.000 0.930 181 E HN 0.289 nan 8.360 nan 0.000 0.496 182 H N 0.298 119.143 119.070 -0.376 0.000 2.439 182 H HA 0.140 4.697 4.556 0.001 0.000 0.230 182 H C -1.989 173.152 175.328 -0.311 0.000 1.420 182 H CA -1.590 54.092 56.048 -0.610 0.000 1.305 182 H CB 0.794 29.640 29.762 -1.527 0.000 1.667 182 H HN 0.098 nan 8.280 nan 0.000 0.515 183 P HA -0.073 nan 4.420 nan 0.000 0.222 183 P C 1.602 178.948 177.300 0.078 0.000 1.147 183 P CA 0.887 63.988 63.100 0.001 0.000 0.790 183 P CB 0.090 31.780 31.700 -0.018 0.000 0.780 184 G N -1.919 106.950 108.800 0.115 0.000 2.813 184 G HA2 -0.054 3.908 3.960 0.002 0.000 0.209 184 G HA3 -0.054 3.908 3.960 0.002 0.000 0.209 184 G C -0.152 174.962 174.900 0.357 0.000 1.150 184 G CA -0.258 44.962 45.100 0.199 0.000 0.785 184 G HN 0.119 nan 8.290 nan 0.000 0.535 185 W N 0.963 122.304 121.300 0.068 0.000 2.272 185 W HA 0.538 5.199 4.660 0.001 0.000 0.318 185 W C 0.310 176.855 176.519 0.042 0.000 1.255 185 W CA -1.730 55.642 57.345 0.046 0.000 1.200 185 W CB 0.577 30.068 29.460 0.051 0.000 1.170 185 W HN -0.042 nan 8.180 nan 0.000 0.549 186 E N 3.126 123.448 120.200 0.204 0.000 2.176 186 E HA 0.355 4.706 4.350 0.002 0.000 0.267 186 E C -0.844 175.805 176.600 0.082 0.000 0.893 186 E CA -0.606 55.867 56.400 0.122 0.000 0.761 186 E CB 0.941 30.680 29.700 0.066 0.000 1.133 186 E HN 0.350 nan 8.360 nan 0.000 0.409 187 I N 6.072 126.708 120.570 0.109 0.000 2.347 187 I HA 0.007 4.178 4.170 0.002 0.000 0.294 187 I C 1.470 177.582 176.117 -0.008 0.000 1.090 187 I CA -0.244 61.111 61.300 0.092 0.000 1.314 187 I CB 0.849 38.957 38.000 0.180 0.000 1.423 187 I HN 0.515 nan 8.210 nan 0.000 0.503 188 V N 1.726 121.561 119.914 -0.132 0.000 3.052 188 V HA 0.131 4.252 4.120 0.002 0.000 0.254 188 V C 0.766 176.652 176.094 -0.347 0.000 1.100 188 V CA 0.841 62.983 62.300 -0.264 0.000 1.112 188 V CB 0.138 31.680 31.823 -0.468 0.000 0.738 188 V HN 0.784 nan 8.190 nan 0.000 0.469 189 T N -0.761 113.616 114.554 -0.296 0.000 2.886 189 T HA 0.510 4.861 4.350 0.002 0.000 0.330 189 T C -1.212 173.439 174.700 -0.082 0.000 1.488 189 T CA 0.053 62.033 62.100 -0.200 0.000 1.054 189 T CB 2.062 70.746 68.868 -0.306 0.000 1.348 189 T HN 0.343 nan 8.240 nan 0.000 0.489 190 T N 3.845 118.351 114.554 -0.080 0.000 2.890 190 T HA 0.611 4.962 4.350 0.002 0.000 0.295 190 T C -0.919 173.526 174.700 -0.425 0.000 0.993 190 T CA -0.599 61.420 62.100 -0.135 0.000 0.979 190 T CB 1.489 70.319 68.868 -0.063 0.000 0.967 190 T HN 0.583 nan 8.240 nan 0.000 0.441 191 Q N 1.640 121.103 119.800 -0.563 0.000 2.587 191 Q HA 0.733 5.074 4.340 0.002 0.000 0.293 191 Q C -1.439 174.050 176.000 -0.851 0.000 1.083 191 Q CA -0.998 54.405 55.803 -0.666 0.000 0.792 191 Q CB 2.477 31.071 28.738 -0.239 0.000 1.484 191 Q HN 0.559 nan 8.270 nan 0.000 0.446 192 F N -1.238 118.698 119.950 -0.024 0.000 2.565 192 F HA 0.541 5.069 4.527 0.001 0.000 0.313 192 F C 0.757 176.472 175.800 -0.142 0.000 1.091 192 F CA -0.708 57.112 58.000 -0.300 0.000 0.915 192 F CB 2.102 40.657 39.000 -0.742 0.000 1.208 192 F HN 0.739 nan 8.300 nan 0.000 0.453 193 G N -0.120 108.663 108.800 -0.028 0.000 3.079 193 G HA2 0.116 4.077 3.960 0.002 0.000 0.233 193 G HA3 0.116 4.077 3.960 0.002 0.000 0.233 193 G C -0.253 174.732 174.900 0.143 0.000 1.062 193 G CA -0.229 44.966 45.100 0.159 0.000 0.809 193 G HN 0.759 nan 8.290 nan 0.000 0.535 194 Y N 0.276 120.632 120.300 0.094 0.000 3.825 194 Y HA -0.265 4.286 4.550 0.001 0.000 0.221 194 Y C 1.068 176.995 175.900 0.045 0.000 1.195 194 Y CA 0.434 58.564 58.100 0.049 0.000 1.699 194 Y CB -2.466 36.018 38.460 0.040 0.000 1.531 194 Y HN 0.369 nan 8.280 nan 0.000 0.640 195 N N -0.043 118.722 118.700 0.108 0.000 2.708 195 N HA -0.230 4.511 4.740 0.002 0.000 0.249 195 N C -0.607 174.979 175.510 0.126 0.000 1.097 195 N CA 1.577 54.693 53.050 0.109 0.000 0.710 195 N CB -0.461 38.102 38.487 0.126 0.000 1.032 195 N HN 0.741 nan 8.380 nan 0.000 0.551 196 D N -0.583 119.900 120.400 0.138 0.000 2.481 196 D HA 0.492 5.133 4.640 0.002 0.000 0.246 196 D C 0.926 177.299 176.300 0.122 0.000 1.109 196 D CA -0.014 54.064 54.000 0.130 0.000 0.845 196 D CB 1.431 42.318 40.800 0.146 0.000 1.160 196 D HN 0.090 nan 8.370 nan 0.000 0.534 197 A N 3.161 126.043 122.820 0.104 0.000 1.933 197 A HA -0.144 4.177 4.320 0.002 0.000 0.218 197 A C 1.933 179.577 177.584 0.100 0.000 1.175 197 A CA 1.745 53.841 52.037 0.098 0.000 0.628 197 A CB -0.353 18.700 19.000 0.088 0.000 0.814 197 A HN 0.641 nan 8.150 nan 0.000 0.444 198 T N -0.105 114.504 114.554 0.092 0.000 2.701 198 T HA -0.100 4.251 4.350 0.002 0.000 0.263 198 T C 1.946 176.704 174.700 0.097 0.000 1.040 198 T CA 1.646 63.795 62.100 0.082 0.000 1.147 198 T CB -0.189 68.719 68.868 0.066 0.000 0.865 198 T HN 0.538 nan 8.240 nan 0.000 0.426 199 K N 1.042 121.514 120.400 0.120 0.000 2.097 199 K HA -0.016 4.305 4.320 0.002 0.000 0.206 199 K C 2.748 179.465 176.600 0.195 0.000 1.049 199 K CA 1.250 57.630 56.287 0.155 0.000 0.933 199 K CB -0.150 32.472 32.500 0.204 0.000 0.717 199 K HN 0.132 nan 8.250 nan 0.000 0.442 200 S N 1.337 117.168 115.700 0.218 0.000 2.368 200 S HA -0.116 4.355 4.470 0.002 0.000 0.224 200 S C 1.817 176.584 174.600 0.279 0.000 1.029 200 S CA 0.892 59.296 58.200 0.341 0.000 0.988 200 S CB -0.190 63.155 63.200 0.242 0.000 0.838 200 S HN 0.173 nan 8.310 nan 0.000 0.462 201 L N 1.900 123.215 121.223 0.154 0.000 2.017 201 L HA -0.105 4.236 4.340 0.002 0.000 0.208 201 L C 2.245 179.135 176.870 0.033 0.000 1.073 201 L CA 1.773 56.664 54.840 0.085 0.000 0.745 201 L CB -0.757 41.343 42.059 0.068 0.000 0.894 201 L HN 0.269 nan 8.230 nan 0.000 0.432 202 Q N -1.356 118.471 119.800 0.044 0.000 2.084 202 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 202 Q C 2.025 178.008 176.000 -0.029 0.000 0.978 202 Q CA 2.241 58.053 55.803 0.014 0.000 0.844 202 Q CB -0.328 28.431 28.738 0.035 0.000 0.898 202 Q HN 0.530 nan 8.270 nan 0.000 0.426 203 T N 0.732 115.269 114.554 -0.028 0.000 2.708 203 T HA -0.157 4.194 4.350 0.002 0.000 0.266 203 T C 1.876 176.355 174.700 -0.369 0.000 1.037 203 T CA 1.247 63.259 62.100 -0.146 0.000 1.146 203 T CB -0.287 68.535 68.868 -0.077 0.000 0.865 203 T HN 0.408 nan 8.240 nan 0.000 0.435 204 A N 1.512 124.062 122.820 -0.450 0.000 1.902 204 A HA -0.124 4.197 4.320 0.002 0.000 0.217 204 A C 2.195 179.639 177.584 -0.233 0.000 1.181 204 A CA 1.556 53.299 52.037 -0.489 0.000 0.623 204 A CB -0.530 18.308 19.000 -0.271 0.000 0.818 204 A HN 0.550 nan 8.150 nan 0.000 0.443 205 E N -0.725 119.394 120.200 -0.134 0.000 2.110 205 E HA -0.139 4.212 4.350 0.002 0.000 0.193 205 E C 2.127 178.677 176.600 -0.084 0.000 0.988 205 E CA 0.799 57.150 56.400 -0.083 0.000 0.804 205 E CB -0.357 29.315 29.700 -0.047 0.000 0.745 205 E HN 0.625 nan 8.360 nan 0.000 0.458 206 G N 1.295 110.038 108.800 -0.095 0.000 2.418 206 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 206 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 206 G C 1.597 176.457 174.900 -0.066 0.000 1.158 206 G CA 0.512 45.565 45.100 -0.078 0.000 0.771 206 G HN 0.117 nan 8.290 nan 0.000 0.545 207 I N 0.471 120.988 120.570 -0.088 0.000 2.179 207 I HA -0.135 4.036 4.170 0.002 0.000 0.242 207 I C 2.649 178.800 176.117 0.055 0.000 1.088 207 I CA 0.903 62.210 61.300 0.011 0.000 1.357 207 I CB -0.174 37.740 38.000 -0.142 0.000 1.051 207 I HN 0.137 nan 8.210 nan 0.000 0.409 208 I N 0.502 121.051 120.570 -0.035 0.000 2.286 208 I HA -0.276 3.895 4.170 0.002 0.000 0.248 208 I C 2.423 178.525 176.117 -0.026 0.000 1.115 208 I CA 1.431 62.717 61.300 -0.025 0.000 1.392 208 I CB -0.320 37.650 38.000 -0.051 0.000 1.065 208 I HN 0.169 nan 8.210 nan 0.000 0.418 209 K N 0.770 121.140 120.400 -0.050 0.000 2.103 209 K HA -0.052 4.269 4.320 0.002 0.000 0.204 209 K C 2.175 178.705 176.600 -0.118 0.000 1.052 209 K CA 1.379 57.624 56.287 -0.070 0.000 0.945 209 K CB -0.161 32.298 32.500 -0.068 0.000 0.722 209 K HN 0.276 nan 8.250 nan 0.000 0.443 210 A N 0.143 122.857 122.820 -0.176 0.000 2.067 210 A HA -0.043 4.278 4.320 0.002 0.000 0.217 210 A C 0.280 177.475 177.584 -0.650 0.000 1.156 210 A CA 0.787 52.571 52.037 -0.421 0.000 0.683 210 A CB -0.048 18.631 19.000 -0.535 0.000 0.808 210 A HN 0.269 nan 8.150 nan 0.000 0.455 211 Y N -0.443 119.822 120.300 -0.060 0.000 2.658 211 Y HA 0.279 4.829 4.550 0.001 0.000 0.362 211 Y C -1.730 174.134 175.900 -0.060 0.000 1.017 211 Y CA -2.037 56.029 58.100 -0.058 0.000 1.134 211 Y CB 0.998 39.419 38.460 -0.066 0.000 1.144 211 Y HN 0.194 nan 8.280 nan 0.000 0.655 212 P HA -0.170 nan 4.420 nan 0.000 0.220 212 P C 0.347 177.653 177.300 0.010 0.000 1.148 212 P CA 1.281 64.383 63.100 0.003 0.000 0.803 212 P CB 0.481 32.169 31.700 -0.020 0.000 0.782 213 D N 0.352 120.770 120.400 0.029 0.000 2.517 213 D HA 0.284 4.925 4.640 0.002 0.000 0.220 213 D C -0.921 175.383 176.300 0.006 0.000 1.158 213 D CA -0.355 53.652 54.000 0.011 0.000 0.992 213 D CB -0.790 40.020 40.800 0.017 0.000 1.058 213 D HN -0.114 nan 8.370 nan 0.000 0.516 214 L N 2.897 124.103 121.223 -0.028 0.000 2.438 214 L HA 0.398 4.739 4.340 0.002 0.000 0.270 214 L C 0.169 176.968 176.870 -0.119 0.000 0.972 214 L CA -0.288 54.507 54.840 -0.076 0.000 0.831 214 L CB 2.141 44.170 42.059 -0.049 0.000 1.273 214 L HN 0.035 nan 8.230 nan 0.000 0.405 215 D N 3.377 123.665 120.400 -0.187 0.000 2.388 215 D HA 0.376 5.017 4.640 0.002 0.000 0.208 215 D C -0.022 176.130 176.300 -0.246 0.000 1.035 215 D CA 0.691 54.560 54.000 -0.218 0.000 0.875 215 D CB 1.158 41.785 40.800 -0.287 0.000 0.984 215 D HN 0.500 nan 8.370 nan 0.000 0.508 216 A N 0.563 123.215 122.820 -0.281 0.000 2.547 216 A HA 0.616 4.937 4.320 0.002 0.000 0.297 216 A C -1.354 176.080 177.584 -0.249 0.000 1.056 216 A CA -0.571 51.303 52.037 -0.271 0.000 0.688 216 A CB 1.373 20.152 19.000 -0.368 0.000 1.282 216 A HN -0.001 nan 8.150 nan 0.000 0.400 217 I N 2.239 122.690 120.570 -0.199 0.000 2.378 217 I HA 0.404 4.575 4.170 0.002 0.000 0.291 217 I C -0.753 175.234 176.117 -0.216 0.000 0.992 217 I CA -0.381 60.809 61.300 -0.182 0.000 1.154 217 I CB 1.616 39.562 38.000 -0.089 0.000 1.315 217 I HN 0.489 nan 8.210 nan 0.000 0.448 218 I N 6.061 126.423 120.570 -0.347 0.000 2.330 218 I HA 0.469 4.640 4.170 0.002 0.000 0.289 218 I C 0.134 176.103 176.117 -0.248 0.000 1.001 218 I CA -0.307 60.747 61.300 -0.411 0.000 1.193 218 I CB 1.571 39.081 38.000 -0.817 0.000 1.345 218 I HN 0.626 nan 8.210 nan 0.000 0.461 219 A N 8.897 131.622 122.820 -0.158 0.000 3.030 219 A HA 0.507 4.828 4.320 0.002 0.000 0.335 219 A C -2.414 175.096 177.584 -0.123 0.000 1.089 219 A CA -1.194 50.788 52.037 -0.091 0.000 0.807 219 A CB 0.080 19.034 19.000 -0.077 0.000 1.099 219 A HN 0.423 nan 8.150 nan 0.000 0.474 220 P HA 0.222 nan 4.420 nan 0.000 0.218 220 P C -1.026 176.408 177.300 0.223 0.000 1.793 220 P CA 0.630 63.702 63.100 -0.047 0.000 0.941 220 P CB -0.316 31.392 31.700 0.013 0.000 1.919 221 D N -0.481 119.978 120.400 0.100 0.000 2.886 221 D HA 0.422 5.063 4.640 0.002 0.000 0.216 221 D C 0.875 177.153 176.300 -0.036 0.000 1.256 221 D CA -0.656 53.377 54.000 0.056 0.000 0.844 221 D CB 1.230 42.028 40.800 -0.004 0.000 1.669 221 D HN -0.130 nan 8.370 nan 0.000 0.513 222 A N 3.195 125.979 122.820 -0.060 0.000 2.019 222 A HA -0.137 4.184 4.320 0.002 0.000 0.219 222 A C 1.582 179.133 177.584 -0.055 0.000 1.164 222 A CA 1.137 53.126 52.037 -0.080 0.000 0.644 222 A CB -0.332 18.599 19.000 -0.115 0.000 0.805 222 A HN 0.668 nan 8.150 nan 0.000 0.449 223 N N -0.240 118.433 118.700 -0.044 0.000 2.387 223 N HA 0.043 4.784 4.740 0.002 0.000 0.176 223 N C 1.945 177.383 175.510 -0.120 0.000 1.022 223 N CA 1.064 54.091 53.050 -0.040 0.000 0.883 223 N CB -0.214 38.280 38.487 0.011 0.000 1.019 223 N HN 0.429 nan 8.380 nan 0.000 0.435 224 A N 1.519 124.177 122.820 -0.270 0.000 1.930 224 A HA -0.087 4.234 4.320 0.002 0.000 0.217 224 A C 2.212 179.637 177.584 -0.266 0.000 1.175 224 A CA 0.871 52.556 52.037 -0.587 0.000 0.627 224 A CB -0.584 17.736 19.000 -1.133 0.000 0.815 224 A HN 0.186 nan 8.150 nan 0.000 0.443 225 L N 0.750 121.852 121.223 -0.202 0.000 1.994 225 L HA -0.043 4.298 4.340 0.002 0.000 0.208 225 L C -0.615 176.117 176.870 -0.229 0.000 1.071 225 L CA 2.574 57.314 54.840 -0.166 0.000 0.745 225 L CB -1.111 40.845 42.059 -0.171 0.000 0.892 225 L HN 0.217 nan 8.230 nan 0.000 0.431 226 P HA -0.133 nan 4.420 nan 0.000 0.218 226 P C 1.407 178.490 177.300 -0.362 0.000 1.149 226 P CA 1.909 64.745 63.100 -0.440 0.000 0.817 226 P CB -0.183 31.410 31.700 -0.178 0.000 0.785 227 A N 0.768 123.522 122.820 -0.110 0.000 1.902 227 A HA -0.065 4.256 4.320 0.002 0.000 0.217 227 A C 2.505 180.102 177.584 0.021 0.000 1.181 227 A CA 2.184 54.232 52.037 0.019 0.000 0.623 227 A CB -1.524 17.580 19.000 0.174 0.000 0.818 227 A HN 0.231 nan 8.150 nan 0.000 0.443 228 A N -0.164 122.701 122.820 0.075 0.000 1.902 228 A HA 0.176 4.497 4.320 0.002 0.000 0.217 228 A C 2.509 180.032 177.584 -0.103 0.000 1.181 228 A CA 2.063 54.119 52.037 0.031 0.000 0.623 228 A CB -1.011 18.055 19.000 0.110 0.000 0.818 228 A HN 1.038 nan 8.150 nan 0.000 0.443 229 A N -0.994 121.676 122.820 -0.250 0.000 1.877 229 A HA -0.199 4.122 4.320 0.002 0.000 0.216 229 A C 2.166 179.625 177.584 -0.209 0.000 1.186 229 A CA 2.139 53.983 52.037 -0.323 0.000 0.620 229 A CB -0.541 18.034 19.000 -0.710 0.000 0.822 229 A HN 0.519 nan 8.150 nan 0.000 0.443 230 Q N -0.178 119.472 119.800 -0.250 0.000 2.084 230 Q HA -0.019 4.322 4.340 0.002 0.000 0.202 230 Q C 2.051 178.064 176.000 0.021 0.000 0.978 230 Q CA 2.094 57.914 55.803 0.028 0.000 0.844 230 Q CB -0.627 28.159 28.738 0.080 0.000 0.898 230 Q HN 0.560 nan 8.270 nan 0.000 0.426 231 A N 0.201 123.010 122.820 -0.019 0.000 1.902 231 A HA -0.072 4.249 4.320 0.002 0.000 0.217 231 A C 2.281 179.854 177.584 -0.019 0.000 1.181 231 A CA 1.907 53.932 52.037 -0.020 0.000 0.623 231 A CB -1.165 17.806 19.000 -0.048 0.000 0.818 231 A HN 0.507 nan 8.150 nan 0.000 0.443 232 A N -0.217 122.587 122.820 -0.026 0.000 1.902 232 A HA -0.172 4.149 4.320 0.002 0.000 0.217 232 A C 1.920 179.508 177.584 0.006 0.000 1.181 232 A CA 1.680 53.706 52.037 -0.018 0.000 0.623 232 A CB -0.512 18.474 19.000 -0.025 0.000 0.818 232 A HN 0.647 nan 8.150 nan 0.000 0.443 233 E N -0.060 120.158 120.200 0.031 0.000 2.047 233 E HA -0.173 4.178 4.350 0.002 0.000 0.191 233 E C 1.865 178.485 176.600 0.033 0.000 0.987 233 E CA 1.281 57.710 56.400 0.049 0.000 0.799 233 E CB -0.301 29.457 29.700 0.097 0.000 0.752 233 E HN 0.741 nan 8.360 nan 0.000 0.449 234 N N 0.450 119.169 118.700 0.031 0.000 2.149 234 N HA -0.133 4.608 4.740 0.002 0.000 0.188 234 N C 1.457 176.972 175.510 0.008 0.000 1.019 234 N CA 0.708 53.771 53.050 0.021 0.000 0.857 234 N CB 0.024 38.522 38.487 0.019 0.000 0.997 234 N HN 0.090 nan 8.380 nan 0.000 0.426 235 L N 0.622 121.845 121.223 0.001 0.000 2.607 235 L HA 0.177 4.518 4.340 0.002 0.000 0.228 235 L C 0.007 176.873 176.870 -0.006 0.000 1.123 235 L CA 0.049 54.884 54.840 -0.007 0.000 0.890 235 L CB 0.072 42.120 42.059 -0.017 0.000 1.103 235 L HN 0.041 nan 8.230 nan 0.000 0.468 236 K N 0.820 121.220 120.400 0.000 0.000 3.096 236 K HA -0.217 4.104 4.320 0.002 0.000 0.266 236 K C 0.193 176.790 176.600 -0.005 0.000 1.043 236 K CA 0.323 56.611 56.287 0.001 0.000 0.758 236 K CB -1.179 31.321 32.500 0.000 0.000 1.260 236 K HN 0.127 nan 8.250 nan 0.000 0.481 237 R N 2.063 122.559 120.500 -0.008 0.000 2.234 237 R HA 0.187 4.528 4.340 0.002 0.000 0.324 237 R C -0.325 175.967 176.300 -0.012 0.000 1.054 237 R CA -0.121 55.970 56.100 -0.014 0.000 0.912 237 R CB 0.465 30.751 30.300 -0.022 0.000 1.030 237 R HN 0.124 nan 8.270 nan 0.000 0.455 238 N N 2.703 121.394 118.700 -0.014 0.000 2.404 238 N HA 0.180 4.921 4.740 0.002 0.000 0.297 238 N C -0.592 174.905 175.510 -0.021 0.000 1.163 238 N CA -0.515 52.528 53.050 -0.012 0.000 0.864 238 N CB 1.354 39.836 38.487 -0.008 0.000 1.247 238 N HN 0.786 nan 8.380 nan 0.000 0.510 239 N N -0.002 118.686 118.700 -0.021 0.000 2.725 239 N HA -0.232 4.509 4.740 0.002 0.000 0.249 239 N C -1.167 174.314 175.510 -0.047 0.000 1.103 239 N CA 0.066 53.097 53.050 -0.031 0.000 0.707 239 N CB -0.614 37.855 38.487 -0.031 0.000 1.043 239 N HN 0.360 nan 8.380 nan 0.000 0.553 240 L N 1.339 122.534 121.223 -0.046 0.000 2.272 240 L HA 0.653 4.994 4.340 0.002 0.000 0.289 240 L C 0.212 177.043 176.870 -0.064 0.000 1.032 240 L CA -0.370 54.431 54.840 -0.066 0.000 0.810 240 L CB 1.153 43.175 42.059 -0.061 0.000 1.205 240 L HN 0.163 nan 8.230 nan 0.000 0.422 241 A N 6.858 129.624 122.820 -0.089 0.000 2.409 241 A HA 0.562 4.883 4.320 0.002 0.000 0.267 241 A C -0.278 177.256 177.584 -0.083 0.000 1.127 241 A CA -0.062 51.929 52.037 -0.077 0.000 0.795 241 A CB -0.392 18.547 19.000 -0.102 0.000 1.061 241 A HN 0.712 nan 8.150 nan 0.000 0.502 242 I N 4.394 124.936 120.570 -0.048 0.000 2.448 242 I HA 0.396 4.567 4.170 0.002 0.000 0.281 242 I C -0.281 175.823 176.117 -0.022 0.000 1.027 242 I CA -0.650 60.618 61.300 -0.053 0.000 1.111 242 I CB 1.528 39.497 38.000 -0.052 0.000 1.236 242 I HN 0.541 nan 8.210 nan 0.000 0.452 243 V N 2.587 122.474 119.914 -0.044 0.000 3.074 243 V HA 1.132 5.253 4.120 0.002 0.000 0.314 243 V C -0.026 176.030 176.094 -0.063 0.000 1.117 243 V CA -0.243 62.053 62.300 -0.005 0.000 1.014 243 V CB 1.675 33.493 31.823 -0.008 0.000 1.057 243 V HN 0.881 nan 8.190 nan 0.000 0.438 244 G N 0.758 109.540 108.800 -0.030 0.000 2.367 244 G HA2 0.448 4.409 3.960 0.002 0.000 0.272 244 G HA3 0.448 4.409 3.960 0.002 0.000 0.272 244 G C -2.178 172.749 174.900 0.046 0.000 1.271 244 G CA -0.579 44.423 45.100 -0.164 0.000 0.893 244 G HN 0.832 nan 8.290 nan 0.000 0.485 245 F N 0.997 120.996 119.950 0.081 0.000 2.477 245 F HA 0.915 5.443 4.527 0.002 0.000 0.335 245 F C 0.601 176.365 175.800 -0.059 0.000 1.130 245 F CA -1.031 57.007 58.000 0.064 0.000 0.948 245 F CB 1.790 40.826 39.000 0.059 0.000 1.154 245 F HN 0.656 nan 8.300 nan 0.000 0.439 246 S N 0.551 116.315 115.700 0.108 0.000 2.703 246 S HA 0.657 5.128 4.470 0.002 0.000 0.273 246 S C -0.987 173.553 174.600 -0.099 0.000 1.178 246 S CA -0.535 57.604 58.200 -0.102 0.000 0.838 246 S CB 1.148 64.202 63.200 -0.244 0.000 1.178 246 S HN 0.672 nan 8.310 nan 0.000 0.494 247 T N 1.074 115.559 114.554 -0.114 0.000 2.922 247 T HA 0.523 4.874 4.350 0.002 0.000 0.285 247 T C -2.111 172.433 174.700 -0.260 0.000 1.005 247 T CA -1.519 60.521 62.100 -0.100 0.000 1.061 247 T CB 0.939 69.833 68.868 0.043 0.000 1.007 247 T HN 0.347 nan 8.240 nan 0.000 0.502 248 P HA -0.095 nan 4.420 nan 0.000 0.215 248 P C 1.176 178.363 177.300 -0.189 0.000 1.153 248 P CA 1.047 63.947 63.100 -0.335 0.000 0.853 248 P CB -0.021 31.331 31.700 -0.580 0.000 0.788 249 N N -0.765 117.830 118.700 -0.175 0.000 2.244 249 N HA -0.079 4.662 4.740 0.002 0.000 0.183 249 N C 1.754 177.226 175.510 -0.062 0.000 1.016 249 N CA 0.734 53.731 53.050 -0.088 0.000 0.866 249 N CB -1.119 37.340 38.487 -0.047 0.000 0.980 249 N HN 0.017 nan 8.380 nan 0.000 0.430 250 V N 0.770 120.644 119.914 -0.067 0.000 2.453 250 V HA -0.072 4.049 4.120 0.002 0.000 0.247 250 V C 1.978 178.056 176.094 -0.027 0.000 1.048 250 V CA 1.115 63.396 62.300 -0.032 0.000 1.049 250 V CB -0.239 31.569 31.823 -0.026 0.000 0.672 250 V HN 0.248 nan 8.190 nan 0.000 0.457 251 M N -0.826 118.683 119.600 -0.152 0.000 2.514 251 M HA 0.063 4.544 4.480 0.002 0.000 0.258 251 M C 2.080 178.368 176.300 -0.020 0.000 1.119 251 M CA 0.870 56.071 55.300 -0.165 0.000 1.111 251 M CB -1.268 30.846 32.600 -0.810 0.000 1.390 251 M HN 0.267 nan 8.290 nan 0.000 0.475 252 R N 1.096 121.577 120.500 -0.032 0.000 2.096 252 R HA -0.162 4.179 4.340 0.002 0.000 0.240 252 R C -0.889 175.386 176.300 -0.042 0.000 1.139 252 R CA 1.817 57.917 56.100 0.000 0.000 0.952 252 R CB -1.145 29.146 30.300 -0.015 0.000 0.854 252 R HN 0.168 nan 8.270 nan 0.000 0.436 253 P HA -0.135 nan 4.420 nan 0.000 0.216 253 P C 0.500 177.637 177.300 -0.272 0.000 1.150 253 P CA 1.380 64.324 63.100 -0.261 0.000 0.837 253 P CB -0.128 31.309 31.700 -0.437 0.000 0.786 254 Y N -1.080 119.204 120.300 -0.027 0.000 2.314 254 Y HA -0.097 4.454 4.550 0.002 0.000 0.293 254 Y C 2.394 178.300 175.900 0.010 0.000 1.129 254 Y CA 0.643 58.731 58.100 -0.020 0.000 1.201 254 Y CB -1.505 36.924 38.460 -0.053 0.000 0.999 254 Y HN -0.242 nan 8.280 nan 0.000 0.541 255 V N -0.075 119.934 119.914 0.158 0.000 2.379 255 V HA -0.276 3.845 4.120 0.002 0.000 0.245 255 V C 2.117 178.267 176.094 0.094 0.000 1.044 255 V CA 1.764 64.156 62.300 0.152 0.000 1.036 255 V CB -0.629 31.318 31.823 0.206 0.000 0.664 255 V HN 0.410 nan 8.190 nan 0.000 0.453 256 Q N -0.240 119.590 119.800 0.050 0.000 2.124 256 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 256 Q C 2.393 178.406 176.000 0.022 0.000 0.977 256 Q CA 1.383 57.201 55.803 0.025 0.000 0.850 256 Q CB -0.180 28.553 28.738 -0.007 0.000 0.901 256 Q HN 0.564 nan 8.270 nan 0.000 0.429 257 R N -0.963 119.548 120.500 0.019 0.000 2.276 257 R HA -0.001 4.340 4.340 0.002 0.000 0.203 257 R C 1.176 177.505 176.300 0.049 0.000 1.017 257 R CA 0.652 56.767 56.100 0.025 0.000 1.010 257 R CB 0.280 30.590 30.300 0.017 0.000 0.900 257 R HN 0.437 nan 8.270 nan 0.000 0.469 258 G N -0.034 108.806 108.800 0.067 0.000 2.176 258 G HA2 -0.289 3.672 3.960 0.002 0.000 0.253 258 G HA3 -0.289 3.672 3.960 0.002 0.000 0.253 258 G C 0.897 175.842 174.900 0.075 0.000 0.979 258 G CA 0.678 45.819 45.100 0.068 0.000 0.641 258 G HN 0.325 nan 8.290 nan 0.000 0.530 259 T N -0.433 114.179 114.554 0.097 0.000 2.821 259 T HA 0.191 4.542 4.350 0.002 0.000 0.267 259 T C 1.076 175.820 174.700 0.074 0.000 1.046 259 T CA 1.506 63.659 62.100 0.088 0.000 1.139 259 T CB 0.245 69.197 68.868 0.139 0.000 0.871 259 T HN 0.445 nan 8.240 nan 0.000 0.454 260 V N 2.359 122.338 119.914 0.109 0.000 2.409 260 V HA 0.304 4.425 4.120 0.002 0.000 0.291 260 V C 0.499 176.684 176.094 0.152 0.000 1.020 260 V CA -0.731 61.638 62.300 0.114 0.000 0.848 260 V CB 1.932 33.821 31.823 0.110 0.000 0.990 260 V HN 0.081 nan 8.190 nan 0.000 0.430 261 K N 2.419 122.901 120.400 0.135 0.000 2.242 261 K HA 0.262 4.583 4.320 0.002 0.000 0.200 261 K C 0.518 177.213 176.600 0.159 0.000 1.050 261 K CA 0.533 56.901 56.287 0.135 0.000 0.981 261 K CB 0.712 33.277 32.500 0.109 0.000 0.795 261 K HN 0.743 nan 8.250 nan 0.000 0.477 262 E N -0.597 119.714 120.200 0.185 0.000 2.352 262 E HA 0.374 4.725 4.350 0.002 0.000 0.280 262 E C -1.556 175.205 176.600 0.267 0.000 0.930 262 E CA -0.644 55.850 56.400 0.157 0.000 0.765 262 E CB 1.356 31.109 29.700 0.089 0.000 1.219 262 E HN -0.077 nan 8.360 nan 0.000 0.434 263 F N 0.419 120.449 119.950 0.134 0.000 2.715 263 F HA 0.894 5.422 4.527 0.002 0.000 0.318 263 F C -0.486 175.480 175.800 0.277 0.000 1.141 263 F CA -0.779 57.314 58.000 0.154 0.000 0.950 263 F CB 1.144 40.203 39.000 0.097 0.000 1.374 263 F HN 0.426 nan 8.300 nan 0.000 0.477 264 G N 0.671 109.740 108.800 0.449 0.000 2.498 264 G HA2 0.739 4.700 3.960 0.002 0.000 0.312 264 G HA3 0.739 4.700 3.960 0.002 0.000 0.312 264 G C -2.060 173.081 174.900 0.401 0.000 1.230 264 G CA -0.775 44.561 45.100 0.393 0.000 0.968 264 G HN 0.938 nan 8.290 nan 0.000 0.481 265 L N -0.898 120.455 121.223 0.216 0.000 2.973 265 L HA 0.827 5.168 4.340 0.002 0.000 0.232 265 L C -1.791 175.137 176.870 0.096 0.000 1.017 265 L CA -0.390 54.308 54.840 -0.236 0.000 1.367 265 L CB 0.986 42.873 42.059 -0.286 0.000 1.609 265 L HN 0.891 nan 8.230 nan 0.000 0.445 266 W N -1.700 119.715 121.300 0.191 0.000 2.929 266 W HA 0.430 5.091 4.660 0.002 0.000 0.363 266 W C -1.494 175.081 176.519 0.093 0.000 1.168 266 W CA -0.622 56.764 57.345 0.068 0.000 1.163 266 W CB -0.122 29.320 29.460 -0.030 0.000 1.455 266 W HN 0.369 nan 8.180 nan 0.000 0.568 267 D N 1.575 122.091 120.400 0.193 0.000 2.435 267 D HA 0.077 4.718 4.640 0.002 0.000 0.230 267 D C 0.817 176.982 176.300 -0.224 0.000 1.215 267 D CA 0.219 54.119 54.000 -0.167 0.000 0.947 267 D CB 1.586 42.374 40.800 -0.021 0.000 1.048 267 D HN 0.451 nan 8.370 nan 0.000 0.512 268 V N 4.277 123.881 119.914 -0.518 0.000 2.626 268 V HA -0.190 3.931 4.120 0.002 0.000 0.252 268 V C 2.021 177.907 176.094 -0.348 0.000 1.067 268 V CA 1.311 63.432 62.300 -0.298 0.000 1.081 268 V CB 0.151 31.610 31.823 -0.606 0.000 0.686 268 V HN 0.463 nan 8.190 nan 0.000 0.468 269 V N -0.134 119.464 119.914 -0.526 0.000 2.295 269 V HA -0.317 3.805 4.120 0.002 0.000 0.246 269 V C 2.466 178.418 176.094 -0.237 0.000 1.049 269 V CA 2.511 64.601 62.300 -0.351 0.000 1.024 269 V CB -0.825 30.820 31.823 -0.296 0.000 0.648 269 V HN 0.579 nan 8.190 nan 0.000 0.447 270 Q N -0.536 119.150 119.800 -0.190 0.000 2.170 270 Q HA -0.289 4.052 4.340 0.002 0.000 0.203 270 Q C 2.371 178.333 176.000 -0.064 0.000 0.976 270 Q CA 1.842 57.582 55.803 -0.105 0.000 0.858 270 Q CB -0.168 28.533 28.738 -0.062 0.000 0.907 270 Q HN 0.711 nan 8.270 nan 0.000 0.433 271 Q N -0.179 119.612 119.800 -0.015 0.000 2.084 271 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 271 Q C 2.018 178.021 176.000 0.006 0.000 0.978 271 Q CA 1.555 57.407 55.803 0.082 0.000 0.844 271 Q CB -0.256 28.649 28.738 0.278 0.000 0.898 271 Q HN 0.434 nan 8.270 nan 0.000 0.426 272 G N 1.158 109.854 108.800 -0.173 0.000 2.418 272 G HA2 -0.315 3.646 3.960 0.002 0.000 0.217 272 G HA3 -0.315 3.646 3.960 0.002 0.000 0.217 272 G C 1.370 176.085 174.900 -0.309 0.000 1.158 272 G CA 0.999 45.836 45.100 -0.439 0.000 0.771 272 G HN 0.378 nan 8.290 nan 0.000 0.545 273 K N 0.167 120.454 120.400 -0.189 0.000 2.032 273 K HA -0.030 4.291 4.320 0.002 0.000 0.209 273 K C 2.473 179.115 176.600 0.070 0.000 1.048 273 K CA 1.247 57.502 56.287 -0.052 0.000 0.927 273 K CB -0.309 32.160 32.500 -0.051 0.000 0.712 273 K HN 0.352 nan 8.250 nan 0.000 0.441 274 I N 1.096 121.677 120.570 0.018 0.000 2.208 274 I HA -0.276 3.895 4.170 0.002 0.000 0.245 274 I C 2.234 178.409 176.117 0.096 0.000 1.097 274 I CA 1.203 62.533 61.300 0.050 0.000 1.363 274 I CB -0.186 37.823 38.000 0.015 0.000 1.051 274 I HN 0.191 nan 8.210 nan 0.000 0.413 275 S N 0.240 115.991 115.700 0.085 0.000 2.368 275 S HA -0.135 4.336 4.470 0.002 0.000 0.225 275 S C 2.065 176.717 174.600 0.087 0.000 1.030 275 S CA 1.234 59.508 58.200 0.125 0.000 0.999 275 S CB -0.292 63.027 63.200 0.198 0.000 0.844 275 S HN 0.242 nan 8.310 nan 0.000 0.459 276 V N 0.235 120.168 119.914 0.033 0.000 2.453 276 V HA -0.127 3.994 4.120 0.002 0.000 0.247 276 V C 1.864 177.920 176.094 -0.063 0.000 1.048 276 V CA 1.405 63.686 62.300 -0.032 0.000 1.049 276 V CB -0.787 30.967 31.823 -0.116 0.000 0.672 276 V HN 0.449 nan 8.190 nan 0.000 0.457 277 Y N -0.093 120.172 120.300 -0.058 0.000 2.224 277 Y HA -0.182 4.369 4.550 0.002 0.000 0.289 277 Y C 2.440 178.303 175.900 -0.061 0.000 1.146 277 Y CA 1.697 59.763 58.100 -0.056 0.000 1.182 277 Y CB -0.438 37.989 38.460 -0.055 0.000 0.983 277 Y HN 0.037 nan 8.280 nan 0.000 0.524 278 V N -0.624 119.336 119.914 0.077 0.000 2.358 278 V HA -0.307 3.814 4.120 0.002 0.000 0.246 278 V C 2.476 178.526 176.094 -0.074 0.000 1.047 278 V CA 1.607 63.887 62.300 -0.034 0.000 1.035 278 V CB -1.314 30.477 31.823 -0.055 0.000 0.658 278 V HN 0.446 nan 8.190 nan 0.000 0.452 279 A N 0.615 123.419 122.820 -0.026 0.000 1.908 279 A HA -0.316 4.005 4.320 0.002 0.000 0.218 279 A C 2.062 179.618 177.584 -0.047 0.000 1.181 279 A CA 2.438 54.463 52.037 -0.019 0.000 0.627 279 A CB -0.930 18.079 19.000 0.015 0.000 0.818 279 A HN 0.642 nan 8.150 nan 0.000 0.445 280 N N 0.199 118.851 118.700 -0.079 0.000 2.069 280 N HA -0.114 4.627 4.740 0.002 0.000 0.191 280 N C 1.734 177.203 175.510 -0.069 0.000 1.031 280 N CA 2.127 55.116 53.050 -0.102 0.000 0.852 280 N CB -0.376 37.995 38.487 -0.194 0.000 1.018 280 N HN 0.364 nan 8.380 nan 0.000 0.423 281 A N 0.562 123.347 122.820 -0.057 0.000 1.908 281 A HA -0.097 4.224 4.320 0.002 0.000 0.218 281 A C 2.302 179.856 177.584 -0.049 0.000 1.181 281 A CA 1.300 53.310 52.037 -0.046 0.000 0.627 281 A CB -0.882 18.087 19.000 -0.052 0.000 0.818 281 A HN 0.397 nan 8.150 nan 0.000 0.445 282 L N -0.837 120.348 121.223 -0.063 0.000 2.046 282 L HA -0.158 4.183 4.340 0.002 0.000 0.208 282 L C 2.454 179.323 176.870 -0.002 0.000 1.077 282 L CA 1.016 55.840 54.840 -0.027 0.000 0.747 282 L CB -0.608 41.446 42.059 -0.009 0.000 0.896 282 L HN 0.351 nan 8.230 nan 0.000 0.432 283 L N -0.365 120.850 121.223 -0.013 0.000 2.201 283 L HA -0.128 4.213 4.340 0.002 0.000 0.212 283 L C 2.083 178.946 176.870 -0.013 0.000 1.105 283 L CA 0.817 55.651 54.840 -0.010 0.000 0.775 283 L CB -0.336 41.709 42.059 -0.023 0.000 0.913 283 L HN 0.189 nan 8.230 nan 0.000 0.440 284 K N -0.111 120.278 120.400 -0.019 0.000 2.417 284 K HA 0.102 4.423 4.320 0.002 0.000 0.196 284 K C 0.136 176.734 176.600 -0.004 0.000 1.023 284 K CA -0.051 56.228 56.287 -0.015 0.000 1.122 284 K CB 0.033 32.521 32.500 -0.021 0.000 0.850 284 K HN 0.205 nan 8.250 nan 0.000 0.521 285 N N 0.961 119.662 118.700 0.002 0.000 2.725 285 N HA -0.185 4.556 4.740 0.002 0.000 0.249 285 N C -0.319 175.197 175.510 0.011 0.000 1.103 285 N CA 0.834 53.892 53.050 0.012 0.000 0.707 285 N CB -1.624 36.871 38.487 0.014 0.000 1.043 285 N HN 0.349 nan 8.380 nan 0.000 0.553 286 M N 0.842 120.443 119.600 0.002 0.000 2.243 286 M HA 0.170 4.651 4.480 0.002 0.000 0.341 286 M C -1.602 174.706 176.300 0.012 0.000 1.130 286 M CA -1.018 54.284 55.300 0.003 0.000 1.162 286 M CB 0.092 32.689 32.600 -0.005 0.000 1.497 286 M HN -0.135 nan 8.290 nan 0.000 0.456 287 P HA 0.056 nan 4.420 nan 0.000 0.266 287 P C -0.715 176.606 177.300 0.036 0.000 1.215 287 P CA 0.359 63.479 63.100 0.032 0.000 0.763 287 P CB 0.442 32.159 31.700 0.028 0.000 0.806 288 M N 1.504 121.145 119.600 0.068 0.000 3.470 288 M HA 0.169 4.650 4.480 0.002 0.000 0.454 288 M C -0.234 176.199 176.300 0.221 0.000 1.631 288 M CA -0.454 54.901 55.300 0.092 0.000 0.732 288 M CB -0.200 32.382 32.600 -0.031 0.000 1.454 288 M HN 0.177 nan 8.290 nan 0.000 0.521 289 N N 0.476 119.265 118.700 0.149 0.000 2.408 289 N HA 0.329 5.070 4.740 0.002 0.000 0.260 289 N C 0.066 175.649 175.510 0.122 0.000 1.242 289 N CA -0.339 52.791 53.050 0.135 0.000 0.959 289 N CB 1.201 39.736 38.487 0.079 0.000 1.201 289 N HN -0.009 nan 8.380 nan 0.000 0.511 290 V N 0.648 120.620 119.914 0.095 0.000 2.557 290 V HA 0.187 4.308 4.120 0.002 0.000 0.301 290 V C 1.538 177.669 176.094 0.062 0.000 1.026 290 V CA 1.641 63.990 62.300 0.082 0.000 1.137 290 V CB -0.051 31.808 31.823 0.059 0.000 0.917 290 V HN 1.033 nan 8.190 nan 0.000 0.484 291 G N 3.793 112.628 108.800 0.059 0.000 2.254 291 G HA2 -0.175 3.786 3.960 0.002 0.000 0.225 291 G HA3 -0.175 3.786 3.960 0.002 0.000 0.225 291 G C -0.004 174.919 174.900 0.039 0.000 1.003 291 G CA 0.007 45.133 45.100 0.042 0.000 0.622 291 G HN 0.643 nan 8.290 nan 0.000 0.507 292 D N 1.207 121.637 120.400 0.049 0.000 2.339 292 D HA 0.576 5.217 4.640 0.002 0.000 0.245 292 D C 0.829 177.148 176.300 0.031 0.000 1.115 292 D CA 0.931 54.955 54.000 0.039 0.000 0.917 292 D CB 1.565 42.392 40.800 0.046 0.000 1.192 292 D HN 0.648 nan 8.370 nan 0.000 0.428 293 S N 0.365 116.075 115.700 0.018 0.000 2.671 293 S HA 0.758 5.229 4.470 0.002 0.000 0.299 293 S C -1.028 173.573 174.600 0.001 0.000 1.116 293 S CA -0.894 57.310 58.200 0.008 0.000 0.912 293 S CB 1.878 65.079 63.200 0.003 0.000 1.130 293 S HN 0.278 nan 8.310 nan 0.000 0.501 294 L N 1.166 122.385 121.223 -0.007 0.000 2.470 294 L HA 0.531 4.872 4.340 0.002 0.000 0.268 294 L C -1.739 175.119 176.870 -0.020 0.000 0.964 294 L CA -0.239 54.597 54.840 -0.007 0.000 0.839 294 L CB 2.034 44.090 42.059 -0.005 0.000 1.276 294 L HN 0.797 nan 8.230 nan 0.000 0.403 295 D N 6.098 126.487 120.400 -0.017 0.000 2.312 295 D HA 0.417 5.058 4.640 0.002 0.000 0.252 295 D C -0.437 175.813 176.300 -0.084 0.000 1.150 295 D CA 0.448 54.423 54.000 -0.042 0.000 0.870 295 D CB 1.640 42.425 40.800 -0.025 0.000 1.153 295 D HN 0.403 nan 8.370 nan 0.000 0.457 296 I N 3.236 123.701 120.570 -0.175 0.000 2.466 296 I HA 0.196 4.367 4.170 0.002 0.000 0.289 296 I C -2.400 173.521 176.117 -0.327 0.000 1.026 296 I CA -2.300 58.758 61.300 -0.403 0.000 1.078 296 I CB 2.399 40.097 38.000 -0.502 0.000 1.249 296 I HN -0.056 nan 8.210 nan 0.000 0.429 297 P HA 0.092 nan 4.420 nan 0.000 0.265 297 P C 0.847 178.042 177.300 -0.174 0.000 1.193 297 P CA 0.645 63.636 63.100 -0.182 0.000 0.765 297 P CB 0.591 32.223 31.700 -0.113 0.000 0.823 298 G N 2.226 110.961 108.800 -0.109 0.000 2.184 298 G HA2 -0.291 3.670 3.960 0.002 0.000 0.264 298 G HA3 -0.291 3.670 3.960 0.002 0.000 0.264 298 G C 0.665 175.514 174.900 -0.085 0.000 0.975 298 G CA 0.408 45.458 45.100 -0.084 0.000 0.642 298 G HN 0.519 nan 8.290 nan 0.000 0.536 299 I N -1.294 119.211 120.570 -0.110 0.000 3.873 299 I HA 0.464 4.635 4.170 0.002 0.000 0.284 299 I C 2.020 178.092 176.117 -0.076 0.000 1.186 299 I CA 0.851 62.095 61.300 -0.094 0.000 1.362 299 I CB 0.346 38.270 38.000 -0.127 0.000 1.432 299 I HN 0.875 nan 8.210 nan 0.000 0.454 300 G N 1.694 110.443 108.800 -0.086 0.000 2.938 300 G HA2 -0.154 3.807 3.960 0.002 0.000 0.234 300 G HA3 -0.154 3.807 3.960 0.002 0.000 0.234 300 G C -0.156 174.706 174.900 -0.064 0.000 1.707 300 G CA -0.442 44.620 45.100 -0.063 0.000 1.299 300 G HN 0.139 nan 8.290 nan 0.000 0.515 301 K N 0.381 120.751 120.400 -0.050 0.000 2.378 301 K HA 0.645 4.966 4.320 0.002 0.000 0.252 301 K C -0.325 176.252 176.600 -0.039 0.000 0.931 301 K CA -0.336 55.926 56.287 -0.041 0.000 0.794 301 K CB 2.844 35.328 32.500 -0.027 0.000 1.181 301 K HN 1.043 nan 8.250 nan 0.000 0.425 302 V N -0.905 118.987 119.914 -0.036 0.000 2.919 302 V HA 0.729 4.850 4.120 0.002 0.000 0.316 302 V C -0.546 175.543 176.094 -0.009 0.000 1.077 302 V CA -0.423 61.862 62.300 -0.025 0.000 0.977 302 V CB 1.911 33.717 31.823 -0.028 0.000 1.039 302 V HN 0.697 nan 8.190 nan 0.000 0.441 303 T N 1.624 116.179 114.554 0.002 0.000 2.906 303 T HA 0.583 4.934 4.350 0.002 0.000 0.295 303 T C -0.621 174.105 174.700 0.044 0.000 1.061 303 T CA -0.470 61.641 62.100 0.019 0.000 1.000 303 T CB 1.824 70.701 68.868 0.015 0.000 1.103 303 T HN 0.732 nan 8.240 nan 0.000 0.486 304 V N 2.997 122.953 119.914 0.070 0.000 2.389 304 V HA 0.340 4.461 4.120 0.002 0.000 0.264 304 V C 0.424 176.577 176.094 0.098 0.000 1.049 304 V CA -0.260 62.114 62.300 0.124 0.000 0.932 304 V CB 0.715 32.651 31.823 0.188 0.000 1.011 304 V HN 0.944 nan 8.190 nan 0.000 0.475 305 S N 7.357 123.113 115.700 0.093 0.000 2.654 305 S HA 0.548 5.019 4.470 0.002 0.000 0.283 305 S C -2.363 172.293 174.600 0.092 0.000 1.180 305 S CA -1.003 57.241 58.200 0.074 0.000 1.021 305 S CB 1.608 64.839 63.200 0.053 0.000 1.018 305 S HN 0.626 nan 8.310 nan 0.000 0.532 306 P HA 0.188 nan 4.420 nan 0.000 0.272 306 P C 0.146 177.524 177.300 0.129 0.000 1.223 306 P CA -0.371 62.785 63.100 0.092 0.000 0.784 306 P CB 0.444 32.189 31.700 0.075 0.000 0.923 307 N N 0.578 119.381 118.700 0.172 0.000 2.364 307 N HA -0.118 4.623 4.740 0.002 0.000 0.183 307 N C 1.651 177.303 175.510 0.237 0.000 1.022 307 N CA 1.408 54.628 53.050 0.283 0.000 0.883 307 N CB -0.476 38.224 38.487 0.356 0.000 0.965 307 N HN 0.514 nan 8.380 nan 0.000 0.438 308 S N 0.724 116.522 115.700 0.163 0.000 2.442 308 S HA -0.061 4.410 4.470 0.002 0.000 0.236 308 S C 1.499 176.128 174.600 0.048 0.000 1.007 308 S CA 0.660 58.929 58.200 0.114 0.000 0.965 308 S CB -0.037 63.226 63.200 0.106 0.000 0.773 308 S HN 0.143 nan 8.310 nan 0.000 0.504 309 E N 1.126 121.355 120.200 0.048 0.000 2.204 309 E HA -0.134 4.217 4.350 0.002 0.000 0.195 309 E C 1.893 178.478 176.600 -0.026 0.000 0.990 309 E CA 1.124 57.534 56.400 0.017 0.000 0.821 309 E CB -0.281 29.436 29.700 0.028 0.000 0.750 309 E HN 0.666 nan 8.360 nan 0.000 0.477 310 Q N -0.761 118.987 119.800 -0.087 0.000 2.360 310 Q HA 0.116 4.457 4.340 0.002 0.000 0.202 310 Q C 0.810 176.572 176.000 -0.396 0.000 0.915 310 Q CA 0.769 56.416 55.803 -0.259 0.000 0.943 310 Q CB 0.555 29.027 28.738 -0.443 0.000 1.064 310 Q HN 0.313 nan 8.270 nan 0.000 0.511 311 G N -1.013 107.655 108.800 -0.221 0.000 2.176 311 G HA2 -0.268 3.693 3.960 0.002 0.000 0.232 311 G HA3 -0.268 3.693 3.960 0.002 0.000 0.232 311 G C -0.506 174.379 174.900 -0.026 0.000 0.986 311 G CA 0.075 45.103 45.100 -0.119 0.000 0.643 311 G HN 0.235 nan 8.290 nan 0.000 0.522 312 Y N 0.189 120.546 120.300 0.094 0.000 2.301 312 Y HA 0.597 5.148 4.550 0.001 0.000 0.328 312 Y C 0.779 176.778 175.900 0.166 0.000 1.242 312 Y CA -1.093 57.072 58.100 0.107 0.000 1.323 312 Y CB 0.690 39.204 38.460 0.090 0.000 1.266 312 Y HN 0.284 nan 8.280 nan 0.000 0.527 313 H N 2.740 121.965 119.070 0.258 0.000 2.690 313 H HA 0.351 4.908 4.556 0.002 0.000 0.280 313 H C -2.038 173.428 175.328 0.230 0.000 1.138 313 H CA -0.937 55.219 56.048 0.181 0.000 1.241 313 H CB -0.391 29.440 29.762 0.115 0.000 1.394 313 H HN 0.556 nan 8.280 nan 0.000 0.489 314 Y N 3.732 123.887 120.300 -0.242 0.000 2.314 314 Y HA 0.282 4.833 4.550 0.002 0.000 0.317 314 Y C -2.000 173.804 175.900 -0.160 0.000 1.234 314 Y CA -0.665 57.270 58.100 -0.276 0.000 1.111 314 Y CB 1.125 39.470 38.460 -0.191 0.000 1.283 314 Y HN 0.545 nan 8.280 nan 0.000 0.418 315 E N 4.172 124.024 120.200 -0.579 0.000 2.314 315 E HA 0.879 5.230 4.350 0.002 0.000 0.272 315 E C -1.434 174.866 176.600 -0.501 0.000 0.884 315 E CA -0.940 55.241 56.400 -0.365 0.000 0.753 315 E CB 2.342 31.952 29.700 -0.150 0.000 1.213 315 E HN 0.710 nan 8.360 nan 0.000 0.432 316 A N 1.690 124.327 122.820 -0.305 0.000 2.606 316 A HA 0.485 4.806 4.320 0.002 0.000 0.293 316 A C -0.760 176.764 177.584 -0.099 0.000 1.082 316 A CA -0.878 51.025 52.037 -0.223 0.000 0.685 316 A CB 1.405 20.274 19.000 -0.218 0.000 1.284 316 A HN 0.491 nan 8.150 nan 0.000 0.408 317 K N 0.542 120.905 120.400 -0.062 0.000 2.489 317 K HA 0.353 4.674 4.320 0.002 0.000 0.278 317 K C 0.963 177.560 176.600 -0.004 0.000 1.000 317 K CA 1.450 57.728 56.287 -0.016 0.000 1.012 317 K CB -0.012 32.486 32.500 -0.003 0.000 0.903 317 K HN 2.242 nan 8.250 nan 0.000 0.485 318 G N 2.776 111.596 108.800 0.032 0.000 2.272 318 G HA2 -0.326 3.635 3.960 0.002 0.000 0.280 318 G HA3 -0.326 3.635 3.960 0.002 0.000 0.280 318 G C -0.496 174.276 174.900 -0.213 0.000 1.067 318 G CA 0.594 45.738 45.100 0.074 0.000 0.902 318 G HN 0.876 nan 8.290 nan 0.000 0.500 319 N N -0.943 117.566 118.700 -0.318 0.000 2.406 319 N HA 0.666 5.407 4.740 0.002 0.000 0.283 319 N C 0.156 175.491 175.510 -0.292 0.000 1.074 319 N CA 0.449 53.222 53.050 -0.461 0.000 0.916 319 N CB 1.273 39.686 38.487 -0.123 0.000 1.639 319 N HN 0.960 nan 8.380 nan 0.000 0.485 320 G N 1.507 110.123 108.800 -0.306 0.000 2.335 320 G HA2 0.314 4.275 3.960 0.002 0.000 0.291 320 G HA3 0.314 4.275 3.960 0.002 0.000 0.291 320 G C -1.868 173.132 174.900 0.168 0.000 1.261 320 G CA -0.689 44.428 45.100 0.027 0.000 0.871 320 G HN 0.452 nan 8.290 nan 0.000 0.491 321 I N 0.467 121.161 120.570 0.207 0.000 2.465 321 I HA 0.482 4.653 4.170 0.002 0.000 0.291 321 I C -0.535 175.662 176.117 0.134 0.000 1.014 321 I CA -1.087 60.330 61.300 0.194 0.000 1.093 321 I CB 2.269 40.367 38.000 0.164 0.000 1.267 321 I HN 0.191 nan 8.210 nan 0.000 0.431 322 V N 7.222 127.194 119.914 0.096 0.000 2.311 322 V HA 0.355 4.476 4.120 0.002 0.000 0.275 322 V C 0.122 176.188 176.094 -0.046 0.000 1.022 322 V CA -0.477 61.849 62.300 0.044 0.000 0.830 322 V CB 1.216 33.077 31.823 0.064 0.000 1.012 322 V HN 0.478 nan 8.190 nan 0.000 0.452 323 L N 5.065 126.254 121.223 -0.057 0.000 2.326 323 L HA 0.373 4.714 4.340 0.002 0.000 0.278 323 L C -0.081 176.736 176.870 -0.089 0.000 1.092 323 L CA -0.635 54.142 54.840 -0.105 0.000 0.810 323 L CB 1.068 43.075 42.059 -0.085 0.000 1.153 323 L HN 0.384 nan 8.230 nan 0.000 0.439 324 L N 5.629 126.779 121.223 -0.121 0.000 2.453 324 L HA 0.087 4.428 4.340 0.002 0.000 0.272 324 L C -1.221 175.608 176.870 -0.068 0.000 1.182 324 L CA -0.623 54.166 54.840 -0.085 0.000 0.858 324 L CB 0.076 42.074 42.059 -0.102 0.000 1.120 324 L HN 0.409 nan 8.230 nan 0.000 0.474 325 P HA -0.100 nan 4.420 nan 0.000 0.216 325 P C -0.481 176.799 177.300 -0.032 0.000 1.150 325 P CA 1.311 64.390 63.100 -0.035 0.000 0.837 325 P CB 0.323 32.007 31.700 -0.027 0.000 0.786 326 E N -1.251 118.936 120.200 -0.020 0.000 2.356 326 E HA 0.423 4.774 4.350 0.002 0.000 0.275 326 E C -0.366 176.241 176.600 0.012 0.000 0.904 326 E CA -0.643 55.750 56.400 -0.012 0.000 0.757 326 E CB 2.349 32.049 29.700 0.000 0.000 1.232 326 E HN -0.059 nan 8.360 nan 0.000 0.442 327 R N -0.172 120.327 120.500 -0.002 0.000 2.856 327 R HA 0.787 5.128 4.340 0.002 0.000 0.258 327 R C -0.598 175.677 176.300 -0.041 0.000 1.066 327 R CA -0.857 55.269 56.100 0.044 0.000 1.045 327 R CB 1.467 31.777 30.300 0.017 0.000 1.178 327 R HN 0.185 nan 8.270 nan 0.000 0.499 328 V N 2.157 122.009 119.914 -0.104 0.000 2.638 328 V HA 0.388 4.509 4.120 0.002 0.000 0.306 328 V C -0.712 175.083 176.094 -0.497 0.000 1.052 328 V CA -0.833 61.226 62.300 -0.403 0.000 0.885 328 V CB 2.017 33.377 31.823 -0.771 0.000 0.999 328 V HN 0.532 nan 8.190 nan 0.000 0.424 329 I N 4.462 124.750 120.570 -0.470 0.000 2.315 329 I HA 0.432 4.603 4.170 0.002 0.000 0.291 329 I C -0.440 175.303 176.117 -0.622 0.000 1.006 329 I CA -0.075 60.991 61.300 -0.390 0.000 1.265 329 I CB 0.834 38.709 38.000 -0.207 0.000 1.387 329 I HN 0.418 nan 8.210 nan 0.000 0.475 330 F N 6.227 125.858 119.950 -0.531 0.000 2.421 330 F HA 0.395 4.923 4.527 0.002 0.000 0.337 330 F C 0.586 176.146 175.800 -0.400 0.000 1.105 330 F CA -0.386 57.257 58.000 -0.595 0.000 1.049 330 F CB 1.180 39.479 39.000 -1.168 0.000 1.139 330 F HN 0.586 nan 8.300 nan 0.000 0.479 331 N N 0.331 119.026 118.700 -0.008 0.000 3.418 331 N HA 0.231 4.972 4.740 0.002 0.000 0.316 331 N C 0.080 175.649 175.510 0.099 0.000 1.601 331 N CA -0.978 52.105 53.050 0.054 0.000 0.805 331 N CB 0.535 39.035 38.487 0.021 0.000 1.873 331 N HN 0.414 nan 8.380 nan 0.000 0.615 332 K N -1.105 119.350 120.400 0.092 0.000 2.209 332 K HA -0.082 4.239 4.320 0.002 0.000 0.204 332 K C -0.014 176.629 176.600 0.071 0.000 1.048 332 K CA 1.563 57.902 56.287 0.086 0.000 0.940 332 K CB -0.274 32.268 32.500 0.071 0.000 0.729 332 K HN 0.402 nan 8.250 nan 0.000 0.451 333 D N 1.579 122.013 120.400 0.056 0.000 2.149 333 D HA -0.125 4.516 4.640 0.002 0.000 0.201 333 D C 1.339 177.671 176.300 0.054 0.000 0.972 333 D CA 1.383 55.408 54.000 0.042 0.000 0.835 333 D CB -0.112 40.702 40.800 0.023 0.000 0.966 333 D HN 0.560 nan 8.370 nan 0.000 0.476 334 N N 0.307 119.058 118.700 0.085 0.000 2.184 334 N HA -0.010 4.731 4.740 0.002 0.000 0.206 334 N C 1.571 177.243 175.510 0.270 0.000 1.151 334 N CA -0.156 52.977 53.050 0.139 0.000 0.878 334 N CB -0.335 38.238 38.487 0.143 0.000 1.014 334 N HN 0.172 nan 8.380 nan 0.000 0.512 335 I N 0.832 121.550 120.570 0.247 0.000 2.361 335 I HA -0.196 3.975 4.170 0.002 0.000 0.251 335 I C 0.453 176.703 176.117 0.222 0.000 1.133 335 I CA 1.472 62.958 61.300 0.309 0.000 1.413 335 I CB 0.072 38.208 38.000 0.226 0.000 1.073 335 I HN -0.121 nan 8.210 nan 0.000 0.424 336 D N 0.791 121.263 120.400 0.120 0.000 2.371 336 D HA -0.104 4.537 4.640 0.002 0.000 0.221 336 D C 1.879 178.178 176.300 -0.002 0.000 0.986 336 D CA 0.667 54.696 54.000 0.050 0.000 0.899 336 D CB 0.003 40.817 40.800 0.025 0.000 0.902 336 D HN 0.382 nan 8.370 nan 0.000 0.530 337 K N -0.552 119.825 120.400 -0.039 0.000 2.288 337 K HA -0.041 4.280 4.320 0.002 0.000 0.201 337 K C -0.109 176.258 176.600 -0.389 0.000 1.048 337 K CA 0.567 56.689 56.287 -0.275 0.000 0.956 337 K CB 0.219 32.413 32.500 -0.511 0.000 0.746 337 K HN 0.186 nan 8.250 nan 0.000 0.461 338 Y N -0.010 120.279 120.300 -0.018 0.000 2.352 338 Y HA 0.198 4.749 4.550 0.002 0.000 0.339 338 Y C -0.407 175.355 175.900 -0.230 0.000 0.992 338 Y CA -1.523 56.507 58.100 -0.117 0.000 1.100 338 Y CB 1.454 39.786 38.460 -0.214 0.000 1.192 338 Y HN -0.162 nan 8.280 nan 0.000 0.458 339 D N 4.704 125.097 120.400 -0.010 0.000 2.456 339 D HA 0.303 4.944 4.640 0.002 0.000 0.287 339 D C -1.380 174.985 176.300 0.108 0.000 1.186 339 D CA -0.217 53.781 54.000 -0.004 0.000 0.916 339 D CB -0.276 40.548 40.800 0.040 0.000 1.029 339 D HN 0.307 nan 8.370 nan 0.000 0.498 340 F N 0.000 119.980 119.950 0.050 0.000 2.286 340 F HA 0.000 4.528 4.527 0.002 0.000 0.279 340 F CA 0.000 58.001 58.000 0.002 0.000 1.383 340 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574