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 2h1b_1_B DATA FIRST_RESID 38 DATA SEQUENCE EGSDAPNFVL EDTNGKRIEL SDLKGKGVFL NFWGTWCEPC KKQFPYMANQ DATA SEQUENCE YKHFKSQGVE IVAVNVGESK IAVHNFMKSY GVNFPVVLDT DRQVLDAYDV DATA SEQUENCE SPLPTTFLIN PEGKVVKVVT GTMTESMIHD YMNLIKPG 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.624 176.600 0.040 0.000 1.382 38 E CA 0.000 56.427 56.400 0.045 0.000 0.976 38 E CB 0.000 29.745 29.700 0.074 0.000 0.812 39 G N 0.807 109.634 108.800 0.045 0.000 2.217 39 G HA2 -0.283 3.678 3.960 0.000 0.000 0.246 39 G HA3 -0.283 3.678 3.960 0.000 0.000 0.246 39 G C 0.328 175.246 174.900 0.029 0.000 0.990 39 G CA 0.415 45.537 45.100 0.035 0.000 0.627 39 G HN 0.433 nan 8.290 nan 0.000 0.522 40 S N 1.436 117.153 115.700 0.029 0.000 2.593 40 S HA 0.419 4.889 4.470 0.000 0.000 0.269 40 S C 0.109 174.717 174.600 0.013 0.000 1.334 40 S CA -0.422 57.785 58.200 0.012 0.000 1.015 40 S CB 0.820 64.018 63.200 -0.003 0.000 0.912 40 S HN 0.345 nan 8.310 nan 0.000 0.541 41 D N 1.778 122.176 120.400 -0.003 0.000 2.458 41 D HA 0.247 4.888 4.640 0.000 0.000 0.243 41 D C 0.156 176.444 176.300 -0.020 0.000 1.146 41 D CA 0.226 54.224 54.000 -0.004 0.000 0.877 41 D CB 0.501 41.292 40.800 -0.014 0.000 1.176 41 D HN 0.608 nan 8.370 nan 0.000 0.461 42 A N 4.329 127.157 122.820 0.014 0.000 2.491 42 A HA 0.308 4.628 4.320 0.000 0.000 0.261 42 A C -2.010 175.559 177.584 -0.024 0.000 1.101 42 A CA -1.067 50.987 52.037 0.029 0.000 0.772 42 A CB -0.152 18.938 19.000 0.149 0.000 1.043 42 A HN 0.292 nan 8.150 nan 0.000 0.501 43 P HA -0.019 nan 4.420 nan 0.000 0.260 43 P C -0.129 177.248 177.300 0.128 0.000 1.185 43 P CA 0.194 63.201 63.100 -0.154 0.000 0.763 43 P CB 0.302 31.700 31.700 -0.503 0.000 0.776 44 N N 2.841 121.586 118.700 0.076 0.000 2.503 44 N HA 0.468 5.208 4.740 0.000 0.000 0.267 44 N C -0.743 174.871 175.510 0.174 0.000 1.214 44 N CA -0.027 53.045 53.050 0.036 0.000 0.959 44 N CB -0.001 38.472 38.487 -0.024 0.000 1.142 44 N HN 0.280 nan 8.380 nan 0.000 0.455 45 F N -1.119 118.876 119.950 0.075 0.000 2.741 45 F HA 0.617 5.144 4.527 0.001 0.000 0.311 45 F C -1.707 174.121 175.800 0.047 0.000 1.149 45 F CA -1.160 56.882 58.000 0.070 0.000 0.930 45 F CB 0.627 39.694 39.000 0.111 0.000 1.312 45 F HN 0.054 nan 8.300 nan 0.000 0.450 46 V N 2.978 123.070 119.914 0.296 0.000 2.487 46 V HA 0.686 4.807 4.120 0.000 0.000 0.298 46 V C -0.560 175.710 176.094 0.292 0.000 1.028 46 V CA -0.574 61.843 62.300 0.195 0.000 0.860 46 V CB 1.522 33.400 31.823 0.092 0.000 0.991 46 V HN 0.784 nan 8.190 nan 0.000 0.427 47 L N 2.678 124.076 121.223 0.292 0.000 2.376 47 L HA 0.591 4.931 4.340 0.000 0.000 0.258 47 L C -0.137 176.810 176.870 0.129 0.000 1.013 47 L CA -0.657 54.298 54.840 0.192 0.000 0.822 47 L CB 2.712 44.877 42.059 0.177 0.000 1.388 47 L HN 0.605 nan 8.230 nan 0.000 0.413 48 E N 1.466 121.717 120.200 0.084 0.000 2.289 48 E HA 0.074 4.425 4.350 0.000 0.000 0.278 48 E C -1.068 175.573 176.600 0.068 0.000 1.032 48 E CA -0.596 55.844 56.400 0.066 0.000 0.854 48 E CB 1.020 30.747 29.700 0.046 0.000 1.046 48 E HN 0.522 nan 8.360 nan 0.000 0.409 49 D N 2.000 122.444 120.400 0.074 0.000 2.447 49 D HA -0.050 4.591 4.640 0.000 0.000 0.265 49 D C 0.886 177.231 176.300 0.075 0.000 1.250 49 D CA -0.070 53.980 54.000 0.082 0.000 1.046 49 D CB 0.504 41.357 40.800 0.087 0.000 1.095 49 D HN 0.425 nan 8.370 nan 0.000 0.555 50 T N -2.828 111.785 114.554 0.098 0.000 3.160 50 T HA 0.006 4.356 4.350 0.000 0.000 0.257 50 T C 0.697 175.528 174.700 0.219 0.000 1.147 50 T CA 0.198 62.365 62.100 0.112 0.000 1.064 50 T CB -0.351 68.616 68.868 0.165 0.000 0.949 50 T HN 0.300 nan 8.240 nan 0.000 0.526 51 N N 0.611 119.398 118.700 0.145 0.000 2.220 51 N HA 0.265 5.005 4.740 0.000 0.000 0.195 51 N C 1.591 177.153 175.510 0.086 0.000 1.123 51 N CA 0.752 53.875 53.050 0.120 0.000 0.874 51 N CB 0.790 39.329 38.487 0.087 0.000 0.995 51 N HN 0.629 nan 8.380 nan 0.000 0.498 52 G N 0.835 109.680 108.800 0.074 0.000 2.213 52 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 52 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 52 G C 0.203 175.133 174.900 0.050 0.000 0.991 52 G CA -0.151 44.983 45.100 0.056 0.000 0.629 52 G HN 0.321 nan 8.290 nan 0.000 0.517 53 K N 1.897 122.329 120.400 0.053 0.000 2.436 53 K HA 0.207 4.528 4.320 0.000 0.000 0.282 53 K C 1.115 177.745 176.600 0.051 0.000 1.044 53 K CA -0.233 56.083 56.287 0.048 0.000 1.028 53 K CB 0.158 32.687 32.500 0.049 0.000 0.919 53 K HN 0.618 nan 8.250 nan 0.000 0.474 54 R N 4.986 125.513 120.500 0.045 0.000 2.347 54 R HA 0.222 4.562 4.340 0.000 0.000 0.304 54 R C -0.636 175.689 176.300 0.042 0.000 1.072 54 R CA -0.199 55.930 56.100 0.049 0.000 0.980 54 R CB 0.376 30.701 30.300 0.042 0.000 0.986 54 R HN 0.455 nan 8.270 nan 0.000 0.448 55 I N 2.819 123.420 120.570 0.052 0.000 2.389 55 I HA 0.210 4.380 4.170 0.000 0.000 0.288 55 I C -0.260 175.842 176.117 -0.024 0.000 0.999 55 I CA -0.738 60.577 61.300 0.024 0.000 1.129 55 I CB 1.946 39.978 38.000 0.052 0.000 1.288 55 I HN 0.743 nan 8.210 nan 0.000 0.444 56 E N 4.832 124.982 120.200 -0.083 0.000 2.175 56 E HA 0.165 4.515 4.350 0.000 0.000 0.278 56 E C 0.549 176.976 176.600 -0.289 0.000 0.969 56 E CA -0.643 55.649 56.400 -0.180 0.000 0.796 56 E CB 1.656 31.296 29.700 -0.101 0.000 1.104 56 E HN 0.559 nan 8.360 nan 0.000 0.395 57 L N 4.140 125.015 121.223 -0.579 0.000 2.043 57 L HA -0.224 4.117 4.340 0.000 0.000 0.212 57 L C 1.996 178.730 176.870 -0.226 0.000 1.075 57 L CA 2.676 57.207 54.840 -0.515 0.000 0.752 57 L CB -0.637 40.978 42.059 -0.741 0.000 0.891 57 L HN 0.718 nan 8.230 nan 0.000 0.432 58 S N -1.996 113.598 115.700 -0.177 0.000 2.469 58 S HA -0.150 4.321 4.470 0.000 0.000 0.238 58 S C 1.567 176.129 174.600 -0.064 0.000 0.998 58 S CA 0.954 59.099 58.200 -0.091 0.000 0.957 58 S CB -0.741 62.418 63.200 -0.069 0.000 0.764 58 S HN 0.509 nan 8.310 nan 0.000 0.514 59 D N 1.574 121.930 120.400 -0.073 0.000 2.350 59 D HA 0.080 4.720 4.640 0.000 0.000 0.216 59 D C 1.274 177.559 176.300 -0.026 0.000 0.968 59 D CA 0.599 54.575 54.000 -0.041 0.000 0.894 59 D CB -0.120 40.657 40.800 -0.037 0.000 0.909 59 D HN 0.463 nan 8.370 nan 0.000 0.520 60 L N 0.130 121.333 121.223 -0.033 0.000 2.628 60 L HA 0.078 4.418 4.340 0.000 0.000 0.229 60 L C 0.729 177.600 176.870 0.002 0.000 1.137 60 L CA -0.195 54.641 54.840 -0.008 0.000 0.909 60 L CB 0.175 42.231 42.059 -0.004 0.000 1.137 60 L HN -0.293 nan 8.230 nan 0.000 0.470 61 K N 1.209 121.606 120.400 -0.006 0.000 2.527 61 K HA 0.080 4.400 4.320 0.000 0.000 0.278 61 K C 1.191 177.798 176.600 0.011 0.000 0.981 61 K CA 1.099 57.388 56.287 0.003 0.000 1.009 61 K CB 0.567 33.066 32.500 -0.003 0.000 0.895 61 K HN 0.306 nan 8.250 nan 0.000 0.493 62 G N 2.296 111.106 108.800 0.017 0.000 2.258 62 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 62 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 62 G C 0.049 174.965 174.900 0.027 0.000 1.006 62 G CA 0.017 45.129 45.100 0.019 0.000 0.620 62 G HN 0.506 nan 8.290 nan 0.000 0.511 63 K N 0.740 121.159 120.400 0.033 0.000 2.156 63 K HA 0.568 4.888 4.320 0.000 0.000 0.250 63 K C 0.677 177.311 176.600 0.056 0.000 0.955 63 K CA -0.212 56.103 56.287 0.046 0.000 0.855 63 K CB 1.650 34.180 32.500 0.051 0.000 1.101 63 K HN 0.276 nan 8.250 nan 0.000 0.434 64 G N 0.508 109.349 108.800 0.069 0.000 2.467 64 G HA2 0.373 4.333 3.960 0.000 0.000 0.257 64 G HA3 0.373 4.333 3.960 0.000 0.000 0.257 64 G C -0.707 174.251 174.900 0.097 0.000 1.227 64 G CA -0.397 44.750 45.100 0.079 0.000 0.835 64 G HN 0.267 nan 8.290 nan 0.000 0.556 65 V N 2.249 122.224 119.914 0.100 0.000 2.483 65 V HA 0.315 4.435 4.120 0.000 0.000 0.297 65 V C -0.924 175.254 176.094 0.141 0.000 1.027 65 V CA -0.743 61.627 62.300 0.117 0.000 0.855 65 V CB 1.601 33.475 31.823 0.086 0.000 0.995 65 V HN 0.666 nan 8.190 nan 0.000 0.424 66 F N 6.288 126.231 119.950 -0.012 0.000 2.377 66 F HA 0.560 5.088 4.527 0.000 0.000 0.360 66 F C -0.274 175.493 175.800 -0.055 0.000 1.147 66 F CA -0.617 57.355 58.000 -0.046 0.000 1.170 66 F CB 0.872 39.810 39.000 -0.104 0.000 1.339 66 F HN 0.424 nan 8.300 nan 0.000 0.552 67 L N 7.599 128.782 121.223 -0.066 0.000 2.270 67 L HA 0.324 4.664 4.340 0.000 0.000 0.286 67 L C -0.574 176.245 176.870 -0.085 0.000 1.059 67 L CA 0.077 54.885 54.840 -0.052 0.000 0.839 67 L CB 0.085 42.137 42.059 -0.012 0.000 1.221 67 L HN 0.594 nan 8.230 nan 0.000 0.431 68 N N 4.715 123.366 118.700 -0.082 0.000 2.417 68 N HA 0.266 5.007 4.740 0.000 0.000 0.274 68 N C -1.451 174.096 175.510 0.062 0.000 0.987 68 N CA -0.451 52.630 53.050 0.051 0.000 0.912 68 N CB 0.722 39.322 38.487 0.188 0.000 1.177 68 N HN 0.296 nan 8.380 nan 0.000 0.490 69 F N 4.338 124.380 119.950 0.153 0.000 2.408 69 F HA 0.518 5.045 4.527 0.000 0.000 0.344 69 F C 0.350 176.255 175.800 0.175 0.000 1.112 69 F CA -0.424 57.654 58.000 0.130 0.000 1.096 69 F CB 0.754 39.781 39.000 0.045 0.000 1.129 69 F HN 0.381 nan 8.300 nan 0.000 0.486 70 W N 1.835 123.129 121.300 -0.010 0.000 3.025 70 W HA 0.824 5.484 4.660 0.000 0.000 0.343 70 W C -1.351 174.850 176.519 -0.529 0.000 1.246 70 W CA -1.843 55.347 57.345 -0.259 0.000 1.178 70 W CB 1.365 30.670 29.460 -0.258 0.000 1.463 70 W HN 0.791 nan 8.180 nan 0.000 0.578 71 G N -0.189 108.047 108.800 -0.939 0.000 2.720 71 G HA2 0.416 4.376 3.960 0.000 0.000 0.295 71 G HA3 0.416 4.376 3.960 0.000 0.000 0.295 71 G C 0.270 174.371 174.900 -1.330 0.000 1.437 71 G CA -0.026 44.011 45.100 -1.773 0.000 0.886 71 G HN 0.828 nan 8.290 nan 0.000 0.509 72 T N -2.578 111.386 114.554 -0.982 0.000 3.051 72 T HA -0.123 4.227 4.350 0.000 0.000 0.269 72 T C 1.675 176.242 174.700 -0.222 0.000 1.127 72 T CA 1.821 63.556 62.100 -0.609 0.000 1.107 72 T CB -0.361 68.400 68.868 -0.178 0.000 0.898 72 T HN 0.823 nan 8.240 nan 0.000 0.517 73 W N 0.479 121.703 121.300 -0.127 0.000 3.180 73 W HA 0.500 5.160 4.660 0.000 0.000 0.254 73 W C -0.160 176.331 176.519 -0.046 0.000 1.318 73 W CA -1.551 55.760 57.345 -0.056 0.000 1.608 73 W CB -0.870 28.555 29.460 -0.059 0.000 1.124 73 W HN 0.067 nan 8.180 nan 0.000 0.694 74 C N 3.849 122.914 119.300 -0.392 0.000 2.227 74 C HA 0.186 4.646 4.460 0.000 0.000 0.333 74 C C 1.839 176.752 174.990 -0.128 0.000 1.145 74 C CA -0.639 58.243 59.018 -0.226 0.000 1.643 74 C CB -0.059 27.478 27.740 -0.338 0.000 2.185 74 C HN 0.323 nan 8.230 nan 0.000 0.497 75 E N 3.093 123.275 120.200 -0.030 0.000 2.118 75 E HA -0.149 4.202 4.350 0.000 0.000 0.195 75 E C -0.428 176.133 176.600 -0.066 0.000 0.992 75 E CA 1.584 57.970 56.400 -0.023 0.000 0.804 75 E CB -1.001 28.708 29.700 0.015 0.000 0.741 75 E HN 0.599 nan 8.360 nan 0.000 0.458 76 P HA -0.101 nan 4.420 nan 0.000 0.218 76 P C 1.164 178.400 177.300 -0.106 0.000 1.148 76 P CA 0.952 64.017 63.100 -0.058 0.000 0.822 76 P CB -0.086 31.603 31.700 -0.018 0.000 0.784 77 C N -0.579 118.628 119.300 -0.155 0.000 2.422 77 C HA -0.068 4.392 4.460 0.000 0.000 0.286 77 C C 2.245 177.084 174.990 -0.253 0.000 1.412 77 C CA 0.687 59.555 59.018 -0.249 0.000 1.786 77 C CB -1.459 25.980 27.740 -0.502 0.000 1.835 77 C HN 0.325 nan 8.230 nan 0.000 0.533 78 K N 0.658 120.874 120.400 -0.308 0.000 2.288 78 K HA -0.062 4.258 4.320 0.000 0.000 0.201 78 K C 1.959 178.343 176.600 -0.360 0.000 1.048 78 K CA 0.841 56.740 56.287 -0.647 0.000 0.956 78 K CB 0.014 32.153 32.500 -0.601 0.000 0.746 78 K HN 0.557 nan 8.250 nan 0.000 0.461 79 K N 0.251 120.469 120.400 -0.302 0.000 2.287 79 K HA -0.023 4.297 4.320 0.000 0.000 0.199 79 K C 2.064 178.266 176.600 -0.665 0.000 1.061 79 K CA 0.323 56.306 56.287 -0.506 0.000 0.976 79 K CB 0.255 32.482 32.500 -0.455 0.000 0.898 79 K HN 0.065 nan 8.250 nan 0.000 0.492 80 Q N 0.204 119.860 119.800 -0.239 0.000 2.079 80 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 80 Q C 1.724 177.846 176.000 0.204 0.000 0.974 80 Q CA 1.398 57.227 55.803 0.043 0.000 0.840 80 Q CB 0.045 28.862 28.738 0.132 0.000 0.898 80 Q HN 0.085 nan 8.270 nan 0.000 0.430 81 F N 0.492 120.401 119.950 -0.067 0.000 2.075 81 F HA -0.058 4.469 4.527 0.001 0.000 0.297 81 F C -0.798 175.077 175.800 0.124 0.000 1.113 81 F CA 0.607 58.646 58.000 0.065 0.000 1.218 81 F CB -1.628 37.412 39.000 0.067 0.000 0.984 81 F HN 0.166 nan 8.300 nan 0.000 0.472 82 P HA -0.186 nan 4.420 nan 0.000 0.218 82 P C 1.466 178.899 177.300 0.223 0.000 1.148 82 P CA 1.492 64.679 63.100 0.145 0.000 0.822 82 P CB -0.212 31.522 31.700 0.057 0.000 0.784 83 Y N -1.111 119.256 120.300 0.112 0.000 2.163 83 Y HA -0.091 4.459 4.550 0.000 0.000 0.288 83 Y C 2.443 178.355 175.900 0.021 0.000 1.136 83 Y CA 0.689 58.832 58.100 0.072 0.000 1.147 83 Y CB -1.630 36.871 38.460 0.069 0.000 0.987 83 Y HN -0.069 nan 8.280 nan 0.000 0.509 84 M N -0.409 119.260 119.600 0.115 0.000 2.080 84 M HA -0.224 4.256 4.480 0.000 0.000 0.260 84 M C 2.487 178.763 176.300 -0.039 0.000 1.068 84 M CA 2.008 57.181 55.300 -0.211 0.000 1.109 84 M CB -0.619 31.601 32.600 -0.634 0.000 1.342 84 M HN 0.226 nan 8.290 nan 0.000 0.405 85 A N 0.252 123.199 122.820 0.211 0.000 1.940 85 A HA -0.217 4.103 4.320 0.000 0.000 0.219 85 A C 1.898 179.632 177.584 0.250 0.000 1.176 85 A CA 2.334 54.562 52.037 0.319 0.000 0.631 85 A CB -0.974 18.168 19.000 0.235 0.000 0.814 85 A HN 0.532 nan 8.150 nan 0.000 0.446 86 N N -0.811 118.013 118.700 0.207 0.000 2.142 86 N HA -0.127 4.613 4.740 0.000 0.000 0.186 86 N C 1.907 177.531 175.510 0.190 0.000 1.023 86 N CA 1.475 54.632 53.050 0.180 0.000 0.852 86 N CB -0.169 38.425 38.487 0.178 0.000 0.998 86 N HN 0.378 nan 8.380 nan 0.000 0.424 87 Q N -0.906 119.021 119.800 0.212 0.000 2.172 87 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 87 Q C 1.549 177.781 176.000 0.387 0.000 0.964 87 Q CA 0.784 56.772 55.803 0.309 0.000 0.855 87 Q CB -0.538 28.351 28.738 0.251 0.000 0.918 87 Q HN 0.546 nan 8.270 nan 0.000 0.444 88 Y N 2.061 122.437 120.300 0.127 0.000 2.274 88 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 88 Y C 1.915 177.877 175.900 0.104 0.000 1.145 88 Y CA 1.319 59.481 58.100 0.104 0.000 1.203 88 Y CB 0.078 38.575 38.460 0.062 0.000 0.984 88 Y HN 0.006 nan 8.280 nan 0.000 0.533 89 K N -1.306 119.172 120.400 0.129 0.000 2.113 89 K HA -0.293 4.027 4.320 0.000 0.000 0.208 89 K C 1.871 178.441 176.600 -0.049 0.000 1.047 89 K CA 1.955 58.253 56.287 0.018 0.000 0.928 89 K CB -0.346 32.196 32.500 0.069 0.000 0.716 89 K HN 0.494 nan 8.250 nan 0.000 0.446 90 H N -0.850 118.150 119.070 -0.116 0.000 2.388 90 H HA 0.047 4.604 4.556 0.001 0.000 0.304 90 H C 1.493 176.604 175.328 -0.361 0.000 1.049 90 H CA 1.134 57.018 56.048 -0.274 0.000 1.371 90 H CB 0.072 29.593 29.762 -0.401 0.000 1.436 90 H HN 0.023 nan 8.280 nan 0.000 0.544 91 F N 1.016 120.886 119.950 -0.133 0.000 2.456 91 F HA 0.086 4.613 4.527 0.000 0.000 0.298 91 F C 2.452 178.104 175.800 -0.247 0.000 1.104 91 F CA 0.745 58.645 58.000 -0.168 0.000 1.435 91 F CB -0.082 38.917 39.000 -0.002 0.000 1.078 91 F HN 0.157 nan 8.300 nan 0.000 0.546 92 K N 0.601 120.821 120.400 -0.299 0.000 2.063 92 K HA -0.186 4.134 4.320 0.000 0.000 0.208 92 K C 2.015 178.469 176.600 -0.244 0.000 1.048 92 K CA 1.796 57.823 56.287 -0.434 0.000 0.928 92 K CB -0.259 31.684 32.500 -0.928 0.000 0.713 92 K HN 0.298 nan 8.250 nan 0.000 0.442 93 S N -0.209 115.326 115.700 -0.275 0.000 2.603 93 S HA 0.058 4.528 4.470 0.000 0.000 0.220 93 S C 1.100 175.580 174.600 -0.201 0.000 0.967 93 S CA -0.046 58.026 58.200 -0.214 0.000 0.920 93 S CB 0.413 63.483 63.200 -0.217 0.000 0.773 93 S HN 0.264 nan 8.310 nan 0.000 0.529 94 Q N 0.649 120.328 119.800 -0.201 0.000 2.247 94 Q HA 0.311 4.651 4.340 0.000 0.000 0.204 94 Q C 1.168 177.168 176.000 0.001 0.000 0.872 94 Q CA 0.546 56.282 55.803 -0.113 0.000 0.951 94 Q CB 0.447 29.116 28.738 -0.115 0.000 1.099 94 Q HN 0.763 nan 8.270 nan 0.000 0.501 95 G N 0.466 109.263 108.800 -0.004 0.000 2.137 95 G HA2 -0.221 3.740 3.960 0.000 0.000 0.237 95 G HA3 -0.221 3.740 3.960 0.000 0.000 0.237 95 G C -0.062 174.880 174.900 0.071 0.000 1.002 95 G CA 0.203 45.320 45.100 0.028 0.000 0.702 95 G HN 0.187 nan 8.290 nan 0.000 0.515 96 V N 0.255 120.232 119.914 0.105 0.000 2.427 96 V HA 0.678 4.798 4.120 0.000 0.000 0.286 96 V C 0.262 176.469 176.094 0.188 0.000 1.034 96 V CA -0.649 61.736 62.300 0.141 0.000 0.893 96 V CB 1.795 33.713 31.823 0.159 0.000 0.982 96 V HN 0.410 nan 8.190 nan 0.000 0.452 97 E N 3.832 124.145 120.200 0.188 0.000 2.202 97 E HA 0.607 4.958 4.350 0.000 0.000 0.272 97 E C -1.060 175.646 176.600 0.178 0.000 0.951 97 E CA -0.464 56.079 56.400 0.238 0.000 0.813 97 E CB 1.584 31.378 29.700 0.157 0.000 1.151 97 E HN 0.560 nan 8.360 nan 0.000 0.398 98 I N 3.158 123.771 120.570 0.072 0.000 2.392 98 I HA 0.344 4.514 4.170 0.000 0.000 0.295 98 I C -0.821 175.275 176.117 -0.034 0.000 0.985 98 I CA -1.031 60.213 61.300 -0.094 0.000 1.221 98 I CB 1.691 39.351 38.000 -0.565 0.000 1.366 98 I HN 0.224 nan 8.210 nan 0.000 0.467 99 V N 5.877 125.801 119.914 0.018 0.000 2.409 99 V HA 0.505 4.625 4.120 0.000 0.000 0.290 99 V C 0.032 176.133 176.094 0.012 0.000 1.017 99 V CA -0.572 61.755 62.300 0.044 0.000 0.841 99 V CB 1.488 33.370 31.823 0.098 0.000 1.003 99 V HN 0.805 nan 8.190 nan 0.000 0.426 100 A N 5.142 128.009 122.820 0.078 0.000 2.322 100 A HA 0.680 5.000 4.320 0.000 0.000 0.327 100 A C -0.306 177.489 177.584 0.351 0.000 1.394 100 A CA -0.409 51.736 52.037 0.180 0.000 0.921 100 A CB 0.676 19.745 19.000 0.115 0.000 1.153 100 A HN 0.652 nan 8.150 nan 0.000 0.523 101 V N 4.884 124.832 119.914 0.056 0.000 2.370 101 V HA 0.032 4.153 4.120 0.000 0.000 0.257 101 V C 0.824 176.818 176.094 -0.168 0.000 1.064 101 V CA -0.565 61.620 62.300 -0.192 0.000 0.975 101 V CB 0.068 31.383 31.823 -0.847 0.000 1.067 101 V HN 0.910 nan 8.190 nan 0.000 0.485 102 N N 4.326 122.873 118.700 -0.255 0.000 2.483 102 N HA 0.054 4.794 4.740 0.000 0.000 0.264 102 N C -0.518 174.715 175.510 -0.461 0.000 1.197 102 N CA -0.195 52.346 53.050 -0.849 0.000 0.927 102 N CB 1.572 39.571 38.487 -0.813 0.000 1.065 102 N HN 0.387 nan 8.380 nan 0.000 0.461 103 V N 3.672 123.317 119.914 -0.449 0.000 2.322 103 V HA 0.295 4.415 4.120 0.000 0.000 0.258 103 V C 1.408 177.499 176.094 -0.004 0.000 1.074 103 V CA 0.234 62.469 62.300 -0.110 0.000 0.909 103 V CB 0.166 32.015 31.823 0.043 0.000 1.090 103 V HN 0.994 nan 8.190 nan 0.000 0.486 104 G N 3.945 112.722 108.800 -0.039 0.000 2.184 104 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 104 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 104 G C 0.144 175.033 174.900 -0.019 0.000 0.975 104 G CA 0.421 45.514 45.100 -0.013 0.000 0.642 104 G HN 0.618 nan 8.290 nan 0.000 0.536 105 E N 0.492 120.659 120.200 -0.055 0.000 2.280 105 E HA 0.544 4.894 4.350 0.000 0.000 0.261 105 E C 0.850 177.417 176.600 -0.056 0.000 1.088 105 E CA -0.026 56.349 56.400 -0.042 0.000 0.915 105 E CB 0.882 30.538 29.700 -0.073 0.000 1.141 105 E HN 0.463 nan 8.360 nan 0.000 0.433 106 S N 0.139 115.822 115.700 -0.028 0.000 2.603 106 S HA 0.111 4.581 4.470 0.000 0.000 0.268 106 S C 0.765 175.340 174.600 -0.043 0.000 1.317 106 S CA -0.574 57.611 58.200 -0.025 0.000 1.012 106 S CB 1.209 64.409 63.200 -0.001 0.000 0.926 106 S HN 0.461 nan 8.310 nan 0.000 0.539 107 K N 1.008 121.372 120.400 -0.060 0.000 2.074 107 K HA -0.127 4.194 4.320 0.000 0.000 0.209 107 K C 1.805 178.336 176.600 -0.116 0.000 1.048 107 K CA 1.947 58.151 56.287 -0.138 0.000 0.926 107 K CB -0.644 31.785 32.500 -0.119 0.000 0.713 107 K HN 0.619 nan 8.250 nan 0.000 0.444 108 I N 1.106 121.678 120.570 0.003 0.000 2.179 108 I HA -0.281 3.889 4.170 0.000 0.000 0.242 108 I C 2.573 178.756 176.117 0.112 0.000 1.088 108 I CA 1.256 62.606 61.300 0.084 0.000 1.357 108 I CB -0.439 37.609 38.000 0.079 0.000 1.051 108 I HN 0.149 nan 8.210 nan 0.000 0.409 109 A N 0.445 123.316 122.820 0.084 0.000 1.883 109 A HA -0.179 4.142 4.320 0.000 0.000 0.217 109 A C 2.457 180.150 177.584 0.181 0.000 1.186 109 A CA 2.130 54.238 52.037 0.120 0.000 0.624 109 A CB -1.110 17.936 19.000 0.076 0.000 0.822 109 A HN 0.243 nan 8.150 nan 0.000 0.444 110 V N -0.506 119.481 119.914 0.121 0.000 2.295 110 V HA -0.325 3.796 4.120 0.000 0.000 0.246 110 V C 2.314 178.618 176.094 0.349 0.000 1.049 110 V CA 2.419 64.859 62.300 0.234 0.000 1.024 110 V CB -1.232 30.651 31.823 0.100 0.000 0.648 110 V HN 0.747 nan 8.190 nan 0.000 0.447 111 H N 0.111 119.305 119.070 0.207 0.000 2.352 111 H HA -0.160 4.396 4.556 0.000 0.000 0.299 111 H C 2.354 177.778 175.328 0.161 0.000 1.097 111 H CA 1.786 57.930 56.048 0.159 0.000 1.311 111 H CB -0.076 29.745 29.762 0.099 0.000 1.377 111 H HN 0.553 nan 8.280 nan 0.000 0.504 112 N N -0.071 118.808 118.700 0.298 0.000 2.149 112 N HA -0.188 4.553 4.740 0.000 0.000 0.188 112 N C 1.518 177.177 175.510 0.248 0.000 1.019 112 N CA 0.928 54.108 53.050 0.216 0.000 0.857 112 N CB -0.122 38.478 38.487 0.188 0.000 0.997 112 N HN 0.192 nan 8.380 nan 0.000 0.426 113 F N 1.531 121.621 119.950 0.233 0.000 2.163 113 F HA 0.036 4.564 4.527 0.000 0.000 0.297 113 F C 2.284 178.260 175.800 0.294 0.000 1.094 113 F CA 0.977 59.168 58.000 0.317 0.000 1.290 113 F CB -0.060 39.180 39.000 0.400 0.000 1.017 113 F HN -0.076 nan 8.300 nan 0.000 0.483 114 M N 0.080 119.959 119.600 0.465 0.000 2.082 114 M HA -0.282 4.198 4.480 0.000 0.000 0.258 114 M C 2.321 178.650 176.300 0.048 0.000 1.069 114 M CA 1.965 57.407 55.300 0.238 0.000 1.102 114 M CB -0.591 32.129 32.600 0.200 0.000 1.336 114 M HN 0.036 nan 8.290 nan 0.000 0.404 115 K N -0.082 120.339 120.400 0.034 0.000 2.097 115 K HA -0.109 4.212 4.320 0.000 0.000 0.206 115 K C 1.940 178.441 176.600 -0.166 0.000 1.049 115 K CA 1.577 57.828 56.287 -0.060 0.000 0.933 115 K CB 0.063 32.539 32.500 -0.041 0.000 0.717 115 K HN 0.205 nan 8.250 nan 0.000 0.442 116 S N -0.213 115.325 115.700 -0.270 0.000 2.406 116 S HA -0.077 4.394 4.470 0.000 0.000 0.228 116 S C 0.716 174.782 174.600 -0.890 0.000 1.020 116 S CA 0.827 58.661 58.200 -0.609 0.000 0.965 116 S CB -0.079 62.637 63.200 -0.806 0.000 0.798 116 S HN 0.332 nan 8.310 nan 0.000 0.488 117 Y N 0.913 121.052 120.300 -0.269 0.000 2.658 117 Y HA 0.406 4.956 4.550 0.000 0.000 0.276 117 Y C 1.355 177.189 175.900 -0.111 0.000 1.167 117 Y CA -0.709 57.256 58.100 -0.225 0.000 1.230 117 Y CB -0.173 38.069 38.460 -0.364 0.000 1.144 117 Y HN 0.224 nan 8.280 nan 0.000 0.529 118 G N 1.015 109.771 108.800 -0.073 0.000 2.366 118 G HA2 -0.266 3.694 3.960 0.000 0.000 0.299 118 G HA3 -0.266 3.694 3.960 0.000 0.000 0.299 118 G C -0.149 174.675 174.900 -0.126 0.000 1.020 118 G CA 0.178 45.233 45.100 -0.074 0.000 1.026 118 G HN 0.172 nan 8.290 nan 0.000 0.512 119 V N 0.976 120.745 119.914 -0.241 0.000 2.521 119 V HA 0.271 4.391 4.120 0.000 0.000 0.286 119 V C 1.054 176.821 176.094 -0.545 0.000 1.034 119 V CA 0.467 62.373 62.300 -0.656 0.000 1.045 119 V CB 1.286 32.627 31.823 -0.804 0.000 0.974 119 V HN 0.754 nan 8.190 nan 0.000 0.480 120 N N 3.556 121.912 118.700 -0.574 0.000 2.238 120 N HA 0.156 4.896 4.740 0.000 0.000 0.235 120 N C -0.618 174.803 175.510 -0.147 0.000 1.209 120 N CA -0.360 52.569 53.050 -0.203 0.000 0.879 120 N CB 0.333 38.849 38.487 0.048 0.000 1.136 120 N HN 0.464 nan 8.380 nan 0.000 0.517 121 F N -1.642 118.125 119.950 -0.306 0.000 2.611 121 F HA 0.848 5.376 4.527 0.000 0.000 0.324 121 F C -2.860 172.754 175.800 -0.310 0.000 1.061 121 F CA -3.136 54.522 58.000 -0.570 0.000 0.954 121 F CB 0.012 38.376 39.000 -1.061 0.000 1.301 121 F HN -0.325 nan 8.300 nan 0.000 0.482 122 P HA 0.249 nan 4.420 nan 0.000 0.268 122 P C -1.008 176.378 177.300 0.143 0.000 1.204 122 P CA -0.122 63.021 63.100 0.073 0.000 0.768 122 P CB 1.077 32.824 31.700 0.078 0.000 0.842 123 V N 4.393 124.386 119.914 0.131 0.000 2.540 123 V HA 0.462 4.583 4.120 0.000 0.000 0.302 123 V C 0.317 176.520 176.094 0.182 0.000 1.035 123 V CA -0.664 61.770 62.300 0.223 0.000 0.873 123 V CB 2.080 34.069 31.823 0.277 0.000 0.992 123 V HN 0.421 nan 8.190 nan 0.000 0.428 124 V N 3.128 123.147 119.914 0.176 0.000 3.019 124 V HA 0.723 4.843 4.120 0.000 0.000 0.317 124 V C -0.745 175.378 176.094 0.049 0.000 1.094 124 V CA -1.026 61.338 62.300 0.105 0.000 1.000 124 V CB 2.151 34.041 31.823 0.112 0.000 1.060 124 V HN 0.635 nan 8.190 nan 0.000 0.443 125 L N 1.848 123.079 121.223 0.013 0.000 2.295 125 L HA 0.484 4.825 4.340 0.000 0.000 0.281 125 L C -0.527 176.315 176.870 -0.048 0.000 1.018 125 L CA -0.216 54.602 54.840 -0.037 0.000 0.841 125 L CB 1.150 43.190 42.059 -0.032 0.000 1.218 125 L HN 0.740 nan 8.230 nan 0.000 0.424 126 D N 1.481 121.830 120.400 -0.085 0.000 2.619 126 D HA 0.029 4.669 4.640 0.000 0.000 0.224 126 D C 1.537 177.809 176.300 -0.047 0.000 1.133 126 D CA -0.076 53.881 54.000 -0.071 0.000 1.017 126 D CB 0.724 41.476 40.800 -0.080 0.000 1.077 126 D HN 0.616 nan 8.370 nan 0.000 0.503 127 T N -0.845 113.689 114.554 -0.033 0.000 2.788 127 T HA -0.194 4.156 4.350 0.000 0.000 0.268 127 T C 1.376 176.065 174.700 -0.019 0.000 1.044 127 T CA 0.827 62.911 62.100 -0.027 0.000 1.139 127 T CB -0.001 68.856 68.868 -0.018 0.000 0.867 127 T HN 0.109 nan 8.240 nan 0.000 0.454 128 D N 0.797 121.190 120.400 -0.012 0.000 2.368 128 D HA 0.200 4.840 4.640 0.000 0.000 0.218 128 D C 0.692 176.987 176.300 -0.008 0.000 1.112 128 D CA -0.338 53.657 54.000 -0.009 0.000 0.834 128 D CB -0.325 40.473 40.800 -0.004 0.000 0.953 128 D HN 0.344 nan 8.370 nan 0.000 0.505 129 R N -0.591 119.906 120.500 -0.006 0.000 3.863 129 R HA -0.249 4.092 4.340 0.000 0.000 0.313 129 R C 1.149 177.453 176.300 0.005 0.000 1.202 129 R CA 0.845 56.947 56.100 0.004 0.000 0.852 129 R CB -1.610 28.690 30.300 0.001 0.000 1.292 129 R HN 0.382 nan 8.270 nan 0.000 0.519 130 Q N -0.307 119.496 119.800 0.005 0.000 2.187 130 Q HA -0.035 4.306 4.340 0.000 0.000 0.199 130 Q C 1.923 177.939 176.000 0.026 0.000 0.957 130 Q CA 1.510 57.320 55.803 0.012 0.000 0.857 130 Q CB 0.284 29.032 28.738 0.018 0.000 0.929 130 Q HN 0.282 nan 8.270 nan 0.000 0.453 131 V N 0.933 120.856 119.914 0.016 0.000 2.453 131 V HA -0.219 3.901 4.120 0.000 0.000 0.247 131 V C 2.134 178.313 176.094 0.142 0.000 1.048 131 V CA 1.139 63.458 62.300 0.031 0.000 1.049 131 V CB -0.451 31.214 31.823 -0.263 0.000 0.672 131 V HN 0.310 nan 8.190 nan 0.000 0.457 132 L N 0.545 121.831 121.223 0.105 0.000 1.990 132 L HA -0.249 4.092 4.340 0.000 0.000 0.213 132 L C 2.188 179.000 176.870 -0.096 0.000 1.072 132 L CA 2.363 57.153 54.840 -0.083 0.000 0.755 132 L CB -0.733 41.317 42.059 -0.015 0.000 0.889 132 L HN 0.297 nan 8.230 nan 0.000 0.432 133 D N -0.040 120.342 120.400 -0.029 0.000 2.097 133 D HA -0.175 4.465 4.640 0.000 0.000 0.195 133 D C 2.228 178.512 176.300 -0.026 0.000 0.989 133 D CA 1.600 55.583 54.000 -0.027 0.000 0.827 133 D CB -0.387 40.403 40.800 -0.016 0.000 0.966 133 D HN 0.542 nan 8.370 nan 0.000 0.456 134 A N -0.112 122.708 122.820 0.001 0.000 1.978 134 A HA -0.207 4.113 4.320 0.000 0.000 0.220 134 A C 1.733 179.227 177.584 -0.149 0.000 1.170 134 A CA 1.156 53.168 52.037 -0.042 0.000 0.636 134 A CB -0.870 18.134 19.000 0.007 0.000 0.810 134 A HN 0.284 nan 8.150 nan 0.000 0.448 135 Y N -0.302 119.874 120.300 -0.206 0.000 2.490 135 Y HA 0.087 4.637 4.550 0.001 0.000 0.281 135 Y C 0.109 175.905 175.900 -0.173 0.000 1.174 135 Y CA 0.193 58.101 58.100 -0.320 0.000 1.295 135 Y CB 0.321 38.381 38.460 -0.667 0.000 1.062 135 Y HN 0.375 nan 8.280 nan 0.000 0.522 136 D N -0.280 120.100 120.400 -0.032 0.000 2.746 136 D HA -0.153 4.488 4.640 0.000 0.000 0.236 136 D C -0.671 175.627 176.300 -0.005 0.000 1.129 136 D CA 0.408 54.399 54.000 -0.014 0.000 0.691 136 D CB -1.483 39.319 40.800 0.005 0.000 1.077 136 D HN -0.012 nan 8.370 nan 0.000 0.432 137 V N 0.370 120.235 119.914 -0.082 0.000 2.530 137 V HA 0.281 4.402 4.120 0.000 0.000 0.282 137 V C 1.248 177.300 176.094 -0.069 0.000 1.048 137 V CA 0.304 62.535 62.300 -0.116 0.000 0.997 137 V CB 1.849 33.439 31.823 -0.387 0.000 0.987 137 V HN 0.154 nan 8.190 nan 0.000 0.477 138 S N 3.564 119.241 115.700 -0.038 0.000 3.393 138 S HA 0.279 4.750 4.470 0.000 0.000 0.209 138 S C -2.007 172.598 174.600 0.009 0.000 0.897 138 S CA 0.022 58.214 58.200 -0.013 0.000 0.825 138 S CB -0.046 63.146 63.200 -0.013 0.000 0.898 138 S HN 0.755 nan 8.310 nan 0.000 0.615 139 P HA 0.404 nan 4.420 nan 0.000 0.276 139 P C -1.376 175.941 177.300 0.028 0.000 1.230 139 P CA 0.177 63.289 63.100 0.020 0.000 0.776 139 P CB 0.564 32.266 31.700 0.003 0.000 0.888 140 L N 4.818 126.079 121.223 0.062 0.000 2.346 140 L HA 0.504 4.844 4.340 0.000 0.000 0.276 140 L C -1.969 174.911 176.870 0.017 0.000 1.006 140 L CA -2.151 52.720 54.840 0.051 0.000 0.817 140 L CB 2.050 44.148 42.059 0.065 0.000 1.272 140 L HN 0.300 nan 8.230 nan 0.000 0.421 141 P HA 0.312 nan 4.420 nan 0.000 0.279 141 P C -0.902 176.426 177.300 0.046 0.000 1.252 141 P CA -0.336 62.797 63.100 0.056 0.000 0.811 141 P CB 1.484 33.229 31.700 0.074 0.000 1.035 142 T N 0.789 115.394 114.554 0.085 0.000 2.876 142 T HA 0.476 4.826 4.350 0.000 0.000 0.289 142 T C -0.639 174.070 174.700 0.015 0.000 1.014 142 T CA -0.237 61.847 62.100 -0.026 0.000 0.986 142 T CB 1.189 70.000 68.868 -0.095 0.000 1.021 142 T HN 0.295 nan 8.240 nan 0.000 0.458 143 T N 3.034 117.456 114.554 -0.220 0.000 2.807 143 T HA 0.605 4.955 4.350 0.000 0.000 0.279 143 T C -0.991 173.415 174.700 -0.490 0.000 0.993 143 T CA -0.427 61.481 62.100 -0.320 0.000 0.970 143 T CB 0.391 68.913 68.868 -0.576 0.000 0.950 143 T HN 0.320 nan 8.240 nan 0.000 0.441 144 F N 2.606 122.435 119.950 -0.201 0.000 2.411 144 F HA 0.485 5.012 4.527 0.001 0.000 0.352 144 F C 0.007 175.674 175.800 -0.222 0.000 1.123 144 F CA -1.113 56.808 58.000 -0.131 0.000 1.044 144 F CB 0.828 39.870 39.000 0.070 0.000 1.135 144 F HN 0.262 nan 8.300 nan 0.000 0.461 145 L N 5.545 126.702 121.223 -0.110 0.000 2.261 145 L HA 0.442 4.782 4.340 0.000 0.000 0.289 145 L C -0.404 176.491 176.870 0.042 0.000 1.059 145 L CA -0.036 54.746 54.840 -0.097 0.000 0.816 145 L CB 0.382 42.343 42.059 -0.163 0.000 1.191 145 L HN 0.504 nan 8.230 nan 0.000 0.431 146 I N 3.491 124.104 120.570 0.072 0.000 2.378 146 I HA 0.274 4.444 4.170 0.000 0.000 0.291 146 I C -0.026 176.136 176.117 0.075 0.000 0.992 146 I CA -0.806 60.551 61.300 0.094 0.000 1.154 146 I CB 1.638 39.708 38.000 0.116 0.000 1.315 146 I HN 0.635 nan 8.210 nan 0.000 0.448 147 N N 7.008 125.749 118.700 0.068 0.000 2.347 147 N HA 0.280 5.020 4.740 0.000 0.000 0.253 147 N C -2.276 173.265 175.510 0.051 0.000 1.274 147 N CA -1.904 51.181 53.050 0.059 0.000 0.941 147 N CB -0.108 38.411 38.487 0.053 0.000 1.200 147 N HN 0.173 nan 8.380 nan 0.000 0.514 148 P HA -0.113 nan 4.420 nan 0.000 0.221 148 P C 0.143 177.461 177.300 0.030 0.000 1.145 148 P CA 1.400 64.523 63.100 0.037 0.000 0.795 148 P CB 0.095 31.816 31.700 0.035 0.000 0.775 149 E N -1.728 118.491 120.200 0.031 0.000 2.489 149 E HA 0.177 4.527 4.350 0.000 0.000 0.193 149 E C 1.162 177.777 176.600 0.025 0.000 1.057 149 E CA 0.337 56.752 56.400 0.025 0.000 0.866 149 E CB -0.356 29.358 29.700 0.024 0.000 0.916 149 E HN 0.139 nan 8.360 nan 0.000 0.500 150 G N 2.056 110.875 108.800 0.031 0.000 2.143 150 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 150 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 150 G C 0.040 174.966 174.900 0.044 0.000 0.991 150 G CA 0.047 45.167 45.100 0.034 0.000 0.689 150 G HN 0.020 nan 8.290 nan 0.000 0.522 151 K N 0.235 120.664 120.400 0.048 0.000 2.110 151 K HA 0.578 4.898 4.320 0.000 0.000 0.263 151 K C 0.388 177.034 176.600 0.077 0.000 0.975 151 K CA -0.805 55.513 56.287 0.053 0.000 0.895 151 K CB 2.380 34.906 32.500 0.043 0.000 1.060 151 K HN 0.069 nan 8.250 nan 0.000 0.448 152 V N 3.244 123.213 119.914 0.093 0.000 2.439 152 V HA -0.021 4.099 4.120 0.000 0.000 0.271 152 V C 1.511 177.659 176.094 0.090 0.000 1.040 152 V CA -0.071 62.308 62.300 0.131 0.000 1.002 152 V CB 0.896 32.836 31.823 0.195 0.000 1.000 152 V HN 0.560 nan 8.190 nan 0.000 0.477 153 V N 3.889 123.848 119.914 0.074 0.000 2.535 153 V HA 0.128 4.248 4.120 0.000 0.000 0.246 153 V C 0.629 176.743 176.094 0.034 0.000 1.045 153 V CA 1.229 63.563 62.300 0.056 0.000 1.058 153 V CB -0.044 31.818 31.823 0.065 0.000 0.689 153 V HN 0.884 nan 8.190 nan 0.000 0.461 154 K N -0.736 119.655 120.400 -0.016 0.000 2.572 154 K HA 0.453 4.773 4.320 0.000 0.000 0.263 154 K C -1.761 174.711 176.600 -0.214 0.000 0.932 154 K CA -0.322 55.901 56.287 -0.107 0.000 0.838 154 K CB 2.046 34.444 32.500 -0.170 0.000 1.366 154 K HN -0.163 nan 8.250 nan 0.000 0.425 155 V N 3.781 123.545 119.914 -0.251 0.000 2.370 155 V HA 0.561 4.682 4.120 0.000 0.000 0.283 155 V C -0.604 175.238 176.094 -0.419 0.000 1.023 155 V CA -0.878 61.145 62.300 -0.461 0.000 0.857 155 V CB 1.477 33.051 31.823 -0.414 0.000 0.985 155 V HN 0.519 nan 8.190 nan 0.000 0.443 156 V N 4.693 124.310 119.914 -0.496 0.000 2.417 156 V HA 0.684 4.804 4.120 0.000 0.000 0.291 156 V C 0.337 176.273 176.094 -0.264 0.000 1.024 156 V CA -0.247 61.843 62.300 -0.349 0.000 0.861 156 V CB 1.936 33.524 31.823 -0.391 0.000 0.985 156 V HN 1.052 nan 8.190 nan 0.000 0.436 157 T N 1.235 115.691 114.554 -0.163 0.000 2.926 157 T HA 0.916 5.267 4.350 0.000 0.000 0.289 157 T C 0.303 174.977 174.700 -0.043 0.000 1.054 157 T CA 0.121 62.160 62.100 -0.101 0.000 1.015 157 T CB 1.813 70.625 68.868 -0.093 0.000 1.167 157 T HN 1.895 nan 8.240 nan 0.000 0.526 158 G N 0.860 109.650 108.800 -0.016 0.000 2.593 158 G HA2 -0.103 3.858 3.960 0.000 0.000 0.237 158 G HA3 -0.103 3.858 3.960 0.000 0.000 0.237 158 G C -0.118 174.800 174.900 0.030 0.000 1.312 158 G CA -0.331 44.775 45.100 0.009 0.000 0.896 158 G HN 1.252 nan 8.290 nan 0.000 0.574 159 T N 0.576 115.157 114.554 0.044 0.000 2.888 159 T HA 0.432 4.783 4.350 0.000 0.000 0.301 159 T C 0.520 175.274 174.700 0.090 0.000 1.001 159 T CA 1.347 63.488 62.100 0.068 0.000 1.147 159 T CB 0.923 69.831 68.868 0.066 0.000 0.931 159 T HN 0.899 nan 8.240 nan 0.000 0.541 160 M N 4.485 124.160 119.600 0.125 0.000 1.999 160 M HA 0.297 4.777 4.480 0.000 0.000 0.299 160 M C 0.303 176.724 176.300 0.201 0.000 0.900 160 M CA -0.482 54.916 55.300 0.163 0.000 0.904 160 M CB 0.864 33.567 32.600 0.173 0.000 1.477 160 M HN 0.694 nan 8.290 nan 0.000 0.403 161 T N -0.360 114.278 114.554 0.141 0.000 2.766 161 T HA 0.220 4.570 4.350 0.000 0.000 0.295 161 T C 0.824 175.496 174.700 -0.046 0.000 1.024 161 T CA -0.129 62.009 62.100 0.064 0.000 1.018 161 T CB 0.930 69.802 68.868 0.006 0.000 1.002 161 T HN 0.811 nan 8.240 nan 0.000 0.532 162 E N 0.061 120.013 120.200 -0.413 0.000 2.110 162 E HA -0.152 4.199 4.350 0.000 0.000 0.193 162 E C 2.209 178.731 176.600 -0.130 0.000 0.988 162 E CA 1.120 57.264 56.400 -0.426 0.000 0.804 162 E CB -0.259 28.952 29.700 -0.816 0.000 0.745 162 E HN 0.733 nan 8.360 nan 0.000 0.458 163 S N -0.096 115.532 115.700 -0.120 0.000 2.370 163 S HA -0.186 4.284 4.470 0.000 0.000 0.226 163 S C 1.975 176.592 174.600 0.029 0.000 1.033 163 S CA 1.423 59.595 58.200 -0.048 0.000 1.011 163 S CB -0.113 63.044 63.200 -0.071 0.000 0.852 163 S HN 0.260 nan 8.310 nan 0.000 0.457 164 M N 0.404 120.024 119.600 0.033 0.000 2.132 164 M HA -0.004 4.477 4.480 0.000 0.000 0.263 164 M C 2.030 178.438 176.300 0.179 0.000 1.065 164 M CA 1.378 56.720 55.300 0.069 0.000 1.122 164 M CB -0.452 32.243 32.600 0.158 0.000 1.365 164 M HN 0.349 nan 8.290 nan 0.000 0.411 165 I N -0.849 119.839 120.570 0.197 0.000 2.179 165 I HA -0.353 3.817 4.170 0.000 0.000 0.242 165 I C 2.740 178.906 176.117 0.082 0.000 1.088 165 I CA 1.372 62.804 61.300 0.221 0.000 1.357 165 I CB -0.832 37.242 38.000 0.123 0.000 1.051 165 I HN 0.422 nan 8.210 nan 0.000 0.409 166 H N 1.455 120.519 119.070 -0.011 0.000 2.290 166 H HA -0.216 4.340 4.556 0.001 0.000 0.298 166 H C 1.609 176.890 175.328 -0.079 0.000 1.087 166 H CA 2.314 58.364 56.048 0.003 0.000 1.291 166 H CB -0.093 29.723 29.762 0.089 0.000 1.369 166 H HN 0.297 nan 8.280 nan 0.000 0.492 167 D N -0.085 120.332 120.400 0.028 0.000 2.117 167 D HA -0.130 4.510 4.640 0.000 0.000 0.198 167 D C 2.179 178.361 176.300 -0.196 0.000 0.982 167 D CA 0.899 54.840 54.000 -0.099 0.000 0.828 167 D CB -0.633 40.090 40.800 -0.129 0.000 0.967 167 D HN 0.412 nan 8.370 nan 0.000 0.464 168 Y N 0.628 120.898 120.300 -0.050 0.000 2.200 168 Y HA -0.045 4.506 4.550 0.000 0.000 0.290 168 Y C 2.522 178.362 175.900 -0.100 0.000 1.137 168 Y CA 0.723 58.803 58.100 -0.032 0.000 1.163 168 Y CB -0.475 38.006 38.460 0.036 0.000 0.988 168 Y HN -0.060 nan 8.280 nan 0.000 0.518 169 M N -0.641 118.890 119.600 -0.114 0.000 2.108 169 M HA -0.266 4.214 4.480 0.000 0.000 0.261 169 M C 1.950 177.930 176.300 -0.534 0.000 1.066 169 M CA 1.934 56.938 55.300 -0.494 0.000 1.107 169 M CB -0.549 31.309 32.600 -1.237 0.000 1.356 169 M HN 0.205 nan 8.290 nan 0.000 0.406 170 N N 0.695 119.088 118.700 -0.512 0.000 2.166 170 N HA -0.092 4.648 4.740 0.000 0.000 0.186 170 N C 1.468 176.971 175.510 -0.012 0.000 1.019 170 N CA 1.130 54.118 53.050 -0.103 0.000 0.856 170 N CB -0.155 38.288 38.487 -0.074 0.000 0.993 170 N HN 0.263 nan 8.380 nan 0.000 0.426 171 L N 0.336 121.545 121.223 -0.023 0.000 2.201 171 L HA -0.045 4.295 4.340 0.000 0.000 0.212 171 L C 1.667 178.570 176.870 0.055 0.000 1.105 171 L CA 0.719 55.580 54.840 0.035 0.000 0.775 171 L CB -0.314 41.786 42.059 0.067 0.000 0.913 171 L HN 0.370 nan 8.230 nan 0.000 0.440 172 I N -2.500 118.099 120.570 0.048 0.000 3.956 172 I HA 0.094 4.264 4.170 0.000 0.000 0.333 172 I C 0.941 177.096 176.117 0.062 0.000 1.302 172 I CA -0.469 60.867 61.300 0.060 0.000 1.122 172 I CB -0.224 37.819 38.000 0.072 0.000 1.013 172 I HN 0.054 nan 8.210 nan 0.000 0.405 173 K N 3.144 123.585 120.400 0.069 0.000 2.382 173 K HA 0.264 4.584 4.320 0.000 0.000 0.275 173 K C -1.679 174.964 176.600 0.072 0.000 1.009 173 K CA -0.976 55.368 56.287 0.096 0.000 0.970 173 K CB 0.434 33.032 32.500 0.164 0.000 0.934 173 K HN -0.038 nan 8.250 nan 0.000 0.479 174 P HA 0.037 nan 4.420 nan 0.000 0.236 174 P C 0.061 177.384 177.300 0.037 0.000 1.177 174 P CA 0.421 63.547 63.100 0.044 0.000 0.773 174 P CB 0.429 32.151 31.700 0.037 0.000 0.878 175 G N 0.000 108.824 108.800 0.041 0.000 5.446 175 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 175 G CA 0.000 45.119 45.100 0.031 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925