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 2gl6_1_B DATA FIRST_RESID 46 DATA SEQUENCE RLFPPSADYP DLRKHNNCMA ECLTPAIYAK LRNKVTPNGY TLDQCIQTGV DATA SEQUENCE DNPXXXXXKT VGMVAGDEES YEVFADLFDP VIKLRHNGYD PRVMKHTTDL DATA SEQUENCE DASKXXXXXX XXXXXXXSRV RTGRSIRGLS LPPACTRAER REVENVAITA DATA SEQUENCE LEGLKGDLAG RYYKLSEMTE QDQQRLIDDH FLFDKPVSPL LTCAGMARDW DATA SEQUENCE PDARGIWHNY DKTFLIWINE EDHTRVISME KGGNMKRVFE RFCRGLKEVE DATA SEQUENCE RLIQERGWEF MWNERLGYIL TCPSNLGTGL RAGVXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXNIDR IGRSEVELVQ IVIDGVNY 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 46 R HA 0.000 nan 4.340 nan 0.000 0.208 46 R C 0.000 176.320 176.300 0.034 0.000 0.893 46 R CA 0.000 56.126 56.100 0.043 0.000 0.921 46 R CB 0.000 30.342 30.300 0.070 0.000 0.687 47 L N 0.580 121.835 121.223 0.052 0.000 2.551 47 L HA 0.327 4.666 4.340 -0.002 0.000 0.228 47 L C -0.726 175.964 176.870 -0.300 0.000 1.153 47 L CA 1.709 56.501 54.840 -0.080 0.000 0.851 47 L CB -0.070 41.971 42.059 -0.031 0.000 0.959 47 L HN 0.342 nan 8.230 nan 0.000 0.451 48 F N -0.966 118.999 119.950 0.024 0.000 2.643 48 F HA 0.507 5.033 4.527 -0.002 0.000 0.314 48 F C -2.026 173.794 175.800 0.034 0.000 1.096 48 F CA -2.047 55.970 58.000 0.028 0.000 0.953 48 F CB 0.766 39.786 39.000 0.035 0.000 1.345 48 F HN -0.269 nan 8.300 nan 0.000 0.468 49 P HA 0.144 nan 4.420 nan 0.000 0.268 49 P C -2.425 174.978 177.300 0.172 0.000 1.205 49 P CA -1.076 62.114 63.100 0.150 0.000 0.771 49 P CB 0.591 32.362 31.700 0.119 0.000 0.858 50 P HA -0.191 nan 4.420 nan 0.000 0.218 50 P C 1.506 178.981 177.300 0.292 0.000 1.154 50 P CA 1.823 65.024 63.100 0.169 0.000 0.872 50 P CB -0.277 31.475 31.700 0.088 0.000 0.790 51 S N -0.971 114.853 115.700 0.207 0.000 2.474 51 S HA -0.034 4.435 4.470 -0.002 0.000 0.235 51 S C 1.967 176.649 174.600 0.138 0.000 0.997 51 S CA 0.951 59.258 58.200 0.179 0.000 0.949 51 S CB -0.817 62.420 63.200 0.062 0.000 0.766 51 S HN 0.177 nan 8.310 nan 0.000 0.517 52 A N 1.666 124.561 122.820 0.124 0.000 2.019 52 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 52 A C 1.633 179.217 177.584 -0.000 0.000 1.164 52 A CA 1.256 53.319 52.037 0.043 0.000 0.644 52 A CB -0.264 18.764 19.000 0.047 0.000 0.805 52 A HN 0.313 nan 8.150 nan 0.000 0.449 53 D N -2.143 118.316 120.400 0.099 0.000 2.339 53 D HA 0.060 4.699 4.640 -0.002 0.000 0.217 53 D C -0.314 175.889 176.300 -0.162 0.000 1.050 53 D CA -0.091 53.940 54.000 0.052 0.000 0.856 53 D CB -0.102 40.846 40.800 0.246 0.000 0.922 53 D HN 0.485 nan 8.370 nan 0.000 0.518 54 Y N 3.460 123.570 120.300 -0.317 0.000 2.620 54 Y HA 0.064 4.613 4.550 -0.003 0.000 0.330 54 Y C -1.829 173.784 175.900 -0.479 0.000 1.186 54 Y CA -1.548 56.176 58.100 -0.625 0.000 1.467 54 Y CB 0.422 38.688 38.460 -0.325 0.000 1.262 54 Y HN -0.041 nan 8.280 nan 0.000 0.550 55 P HA 0.043 nan 4.420 nan 0.000 0.278 55 P C -1.130 175.842 177.300 -0.547 0.000 1.238 55 P CA -0.348 62.345 63.100 -0.678 0.000 0.794 55 P CB 0.939 32.223 31.700 -0.694 0.000 0.955 56 D N 2.239 122.445 120.400 -0.324 0.000 2.393 56 D HA 0.114 4.753 4.640 -0.002 0.000 0.232 56 D C 0.393 176.505 176.300 -0.312 0.000 1.192 56 D CA -0.076 53.800 54.000 -0.205 0.000 0.882 56 D CB -0.286 40.456 40.800 -0.097 0.000 1.038 56 D HN 0.233 nan 8.370 nan 0.000 0.499 57 L N 3.366 124.388 121.223 -0.335 0.000 2.818 57 L HA 0.265 4.604 4.340 -0.002 0.000 0.243 57 L C 1.085 177.938 176.870 -0.029 0.000 1.185 57 L CA -0.408 54.134 54.840 -0.496 0.000 0.988 57 L CB -0.006 41.804 42.059 -0.415 0.000 1.292 57 L HN 0.089 nan 8.230 nan 0.000 0.519 58 R N 1.322 121.862 120.500 0.066 0.000 2.538 58 R HA -0.028 4.311 4.340 -0.002 0.000 0.282 58 R C 0.422 176.849 176.300 0.211 0.000 1.009 58 R CA 0.203 56.371 56.100 0.115 0.000 1.063 58 R CB 0.090 30.429 30.300 0.064 0.000 0.945 58 R HN 0.090 nan 8.270 nan 0.000 0.414 59 K N 0.712 121.180 120.400 0.112 0.000 3.209 59 K HA -0.209 4.110 4.320 -0.002 0.000 0.289 59 K C -1.014 175.575 176.600 -0.018 0.000 1.191 59 K CA 1.015 57.323 56.287 0.035 0.000 0.851 59 K CB -1.262 31.229 32.500 -0.015 0.000 1.242 59 K HN 0.612 nan 8.250 nan 0.000 0.480 60 H N 0.239 119.288 119.070 -0.034 0.000 2.594 60 H HA 0.274 4.829 4.556 -0.001 0.000 0.304 60 H C -0.035 175.275 175.328 -0.030 0.000 1.068 60 H CA -0.837 55.188 56.048 -0.038 0.000 1.308 60 H CB 0.992 30.721 29.762 -0.055 0.000 1.409 60 H HN 0.094 nan 8.280 nan 0.000 0.460 61 N N 3.373 122.097 118.700 0.039 0.000 2.949 61 N HA 0.075 4.814 4.740 -0.002 0.000 0.243 61 N C -1.338 174.186 175.510 0.024 0.000 1.113 61 N CA -0.640 52.424 53.050 0.024 0.000 0.980 61 N CB -0.220 38.267 38.487 -0.001 0.000 1.256 61 N HN 0.786 nan 8.380 nan 0.000 0.508 62 N N -0.246 118.475 118.700 0.036 0.000 2.396 62 N HA 0.248 4.987 4.740 -0.002 0.000 0.275 62 N C 0.134 175.653 175.510 0.015 0.000 1.218 62 N CA -0.851 52.213 53.050 0.024 0.000 0.812 62 N CB 0.503 39.008 38.487 0.030 0.000 1.592 62 N HN -0.013 nan 8.380 nan 0.000 0.480 63 C N -0.232 119.074 119.300 0.010 0.000 2.413 63 C HA -0.092 4.367 4.460 -0.002 0.000 0.277 63 C C 2.532 177.523 174.990 0.002 0.000 1.265 63 C CA 0.536 59.561 59.018 0.012 0.000 1.752 63 C CB -1.071 26.682 27.740 0.021 0.000 1.998 63 C HN 0.785 nan 8.230 nan 0.000 0.489 64 M N 1.853 121.442 119.600 -0.017 0.000 2.086 64 M HA -0.108 4.371 4.480 -0.002 0.000 0.261 64 M C 2.388 178.652 176.300 -0.060 0.000 1.067 64 M CA 2.477 57.743 55.300 -0.056 0.000 1.116 64 M CB -1.079 31.468 32.600 -0.087 0.000 1.348 64 M HN 0.341 nan 8.290 nan 0.000 0.407 65 A N -0.373 122.416 122.820 -0.053 0.000 1.972 65 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 65 A C 1.980 179.551 177.584 -0.022 0.000 1.169 65 A CA 2.122 54.119 52.037 -0.067 0.000 0.635 65 A CB -1.009 17.973 19.000 -0.031 0.000 0.810 65 A HN 0.635 nan 8.150 nan 0.000 0.446 66 E N -1.354 118.846 120.200 -0.000 0.000 2.158 66 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 66 E C 1.744 178.355 176.600 0.019 0.000 0.982 66 E CA 1.281 57.690 56.400 0.014 0.000 0.823 66 E CB -0.501 29.209 29.700 0.017 0.000 0.766 66 E HN 0.782 nan 8.360 nan 0.000 0.468 67 C N -0.139 119.170 119.300 0.014 0.000 2.674 67 C HA 0.453 4.912 4.460 -0.002 0.000 0.276 67 C C 0.969 175.981 174.990 0.036 0.000 1.300 67 C CA -0.752 58.282 59.018 0.026 0.000 1.732 67 C CB -0.883 26.874 27.740 0.027 0.000 2.076 67 C HN 0.455 nan 8.230 nan 0.000 0.548 68 L N 3.021 124.258 121.223 0.024 0.000 2.455 68 L HA 0.359 4.698 4.340 -0.002 0.000 0.272 68 L C 0.535 177.493 176.870 0.147 0.000 1.174 68 L CA 1.270 56.150 54.840 0.065 0.000 0.869 68 L CB 0.480 42.528 42.059 -0.017 0.000 1.130 68 L HN 0.407 nan 8.230 nan 0.000 0.474 69 T N 1.719 116.390 114.554 0.195 0.000 2.916 69 T HA 0.551 4.900 4.350 -0.002 0.000 0.292 69 T C -2.117 172.711 174.700 0.212 0.000 1.055 69 T CA -1.772 60.430 62.100 0.170 0.000 1.009 69 T CB 1.616 70.532 68.868 0.081 0.000 1.118 69 T HN 0.367 nan 8.240 nan 0.000 0.497 70 P HA -0.118 nan 4.420 nan 0.000 0.216 70 P C 1.605 178.921 177.300 0.027 0.000 1.154 70 P CA 1.824 64.773 63.100 -0.252 0.000 0.865 70 P CB -0.214 31.258 31.700 -0.379 0.000 0.789 71 A N -1.075 121.762 122.820 0.029 0.000 1.898 71 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 71 A C 2.212 179.843 177.584 0.078 0.000 1.181 71 A CA 1.347 53.410 52.037 0.043 0.000 0.620 71 A CB -1.510 17.504 19.000 0.025 0.000 0.819 71 A HN 0.110 nan 8.150 nan 0.000 0.442 72 I N -2.100 118.535 120.570 0.108 0.000 2.252 72 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 72 I C 2.445 178.642 176.117 0.134 0.000 1.102 72 I CA 1.557 62.924 61.300 0.112 0.000 1.385 72 I CB -0.364 37.705 38.000 0.115 0.000 1.064 72 I HN 0.508 nan 8.210 nan 0.000 0.414 73 Y N 1.629 122.002 120.300 0.122 0.000 2.145 73 Y HA -0.294 4.256 4.550 0.001 0.000 0.286 73 Y C 2.541 178.504 175.900 0.106 0.000 1.145 73 Y CA 1.538 59.720 58.100 0.136 0.000 1.148 73 Y CB -0.440 38.206 38.460 0.309 0.000 0.981 73 Y HN 0.118 nan 8.280 nan 0.000 0.507 74 A N 0.239 123.128 122.820 0.115 0.000 1.902 74 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 74 A C 2.313 179.874 177.584 -0.039 0.000 1.181 74 A CA 2.021 54.075 52.037 0.028 0.000 0.623 74 A CB -0.807 18.235 19.000 0.070 0.000 0.818 74 A HN 0.515 nan 8.150 nan 0.000 0.443 75 K N -0.565 119.830 120.400 -0.008 0.000 2.097 75 K HA -0.025 4.294 4.320 -0.002 0.000 0.206 75 K C 1.587 178.178 176.600 -0.015 0.000 1.049 75 K CA 1.406 57.691 56.287 -0.004 0.000 0.933 75 K CB -0.200 32.312 32.500 0.021 0.000 0.717 75 K HN 0.503 nan 8.250 nan 0.000 0.442 76 L N -0.203 121.000 121.223 -0.034 0.000 2.513 76 L HA 0.103 4.442 4.340 -0.002 0.000 0.222 76 L C 2.415 179.262 176.870 -0.038 0.000 1.096 76 L CA -0.038 54.827 54.840 0.042 0.000 0.857 76 L CB -0.196 41.962 42.059 0.166 0.000 1.026 76 L HN 0.174 nan 8.230 nan 0.000 0.469 77 R N 1.063 121.379 120.500 -0.307 0.000 2.119 77 R HA -0.188 4.151 4.340 -0.002 0.000 0.246 77 R C 1.337 177.562 176.300 -0.125 0.000 1.146 77 R CA 1.761 57.610 56.100 -0.418 0.000 0.962 77 R CB 0.017 29.979 30.300 -0.563 0.000 0.863 77 R HN 0.390 nan 8.270 nan 0.000 0.442 78 N N 0.398 119.068 118.700 -0.051 0.000 2.336 78 N HA -0.008 4.731 4.740 -0.002 0.000 0.189 78 N C -0.519 175.017 175.510 0.044 0.000 1.113 78 N CA 0.367 53.419 53.050 0.004 0.000 0.858 78 N CB 0.388 38.875 38.487 -0.000 0.000 0.970 78 N HN 0.051 nan 8.380 nan 0.000 0.471 79 K N 1.317 121.770 120.400 0.088 0.000 2.270 79 K HA 0.273 4.592 4.320 -0.002 0.000 0.276 79 K C 0.349 177.044 176.600 0.157 0.000 1.023 79 K CA -0.340 55.987 56.287 0.066 0.000 0.955 79 K CB 1.590 34.075 32.500 -0.024 0.000 0.975 79 K HN -0.132 nan 8.250 nan 0.000 0.471 80 V N -1.886 118.064 119.914 0.061 0.000 3.001 80 V HA 0.591 4.710 4.120 -0.002 0.000 0.314 80 V C 0.282 176.394 176.094 0.030 0.000 1.099 80 V CA -1.083 61.294 62.300 0.128 0.000 0.989 80 V CB 1.534 33.420 31.823 0.105 0.000 1.040 80 V HN 0.863 nan 8.190 nan 0.000 0.434 81 T N -0.757 113.867 114.554 0.117 0.000 2.847 81 T HA 0.499 4.848 4.350 -0.002 0.000 0.279 81 T C -1.647 173.099 174.700 0.078 0.000 0.984 81 T CA -1.373 60.770 62.100 0.072 0.000 0.988 81 T CB 1.064 70.030 68.868 0.163 0.000 1.040 81 T HN 0.571 nan 8.240 nan 0.000 0.528 82 P HA -0.066 nan 4.420 nan 0.000 0.217 82 P C 1.030 178.375 177.300 0.074 0.000 1.148 82 P CA 0.927 64.059 63.100 0.053 0.000 0.828 82 P CB -0.051 31.675 31.700 0.043 0.000 0.783 83 N N -1.693 117.068 118.700 0.101 0.000 2.461 83 N HA 0.090 4.829 4.740 -0.002 0.000 0.188 83 N C 1.196 176.793 175.510 0.145 0.000 1.134 83 N CA 1.096 54.215 53.050 0.116 0.000 0.878 83 N CB -0.386 38.173 38.487 0.120 0.000 0.972 83 N HN 0.131 nan 8.380 nan 0.000 0.456 84 G N -0.251 108.639 108.800 0.150 0.000 2.141 84 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.242 84 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.242 84 G C -0.187 174.830 174.900 0.195 0.000 0.982 84 G CA -0.216 44.970 45.100 0.144 0.000 0.662 84 G HN 0.408 nan 8.290 nan 0.000 0.527 85 Y N 2.607 122.986 120.300 0.131 0.000 2.425 85 Y HA 0.479 5.027 4.550 -0.003 0.000 0.331 85 Y C 1.272 177.328 175.900 0.260 0.000 1.157 85 Y CA 0.721 58.919 58.100 0.163 0.000 1.372 85 Y CB 0.849 39.414 38.460 0.174 0.000 1.253 85 Y HN 0.423 nan 8.280 nan 0.000 0.536 86 T N 2.509 116.873 114.554 -0.316 0.000 2.940 86 T HA 0.267 4.616 4.350 -0.002 0.000 0.288 86 T C 0.624 174.938 174.700 -0.643 0.000 1.045 86 T CA -0.849 61.145 62.100 -0.178 0.000 1.018 86 T CB 1.320 70.076 68.868 -0.188 0.000 1.151 86 T HN 0.635 nan 8.240 nan 0.000 0.529 87 L N 0.640 121.406 121.223 -0.762 0.000 2.027 87 L HA 0.055 4.394 4.340 -0.002 0.000 0.206 87 L C 1.966 178.545 176.870 -0.486 0.000 1.074 87 L CA 2.024 56.286 54.840 -0.963 0.000 0.745 87 L CB -1.017 40.681 42.059 -0.602 0.000 0.898 87 L HN 0.737 nan 8.230 nan 0.000 0.433 88 D N -0.636 119.592 120.400 -0.287 0.000 2.133 88 D HA -0.232 4.407 4.640 -0.002 0.000 0.195 88 D C 2.225 178.389 176.300 -0.227 0.000 0.997 88 D CA 1.453 55.354 54.000 -0.165 0.000 0.840 88 D CB -0.098 40.652 40.800 -0.083 0.000 0.947 88 D HN 0.531 nan 8.370 nan 0.000 0.452 89 Q N -0.482 119.103 119.800 -0.358 0.000 2.119 89 Q HA -0.090 4.249 4.340 -0.002 0.000 0.201 89 Q C 2.474 178.344 176.000 -0.218 0.000 0.972 89 Q CA 0.968 56.549 55.803 -0.370 0.000 0.847 89 Q CB -0.142 28.130 28.738 -0.777 0.000 0.903 89 Q HN 0.312 nan 8.270 nan 0.000 0.433 90 C N 0.815 119.950 119.300 -0.275 0.000 2.398 90 C HA -0.157 4.302 4.460 -0.002 0.000 0.276 90 C C 2.471 177.398 174.990 -0.104 0.000 1.222 90 C CA 1.040 60.032 59.018 -0.044 0.000 1.746 90 C CB -0.964 26.625 27.740 -0.252 0.000 2.039 90 C HN 0.640 nan 8.230 nan 0.000 0.470 91 I N -0.720 119.738 120.570 -0.187 0.000 3.793 91 I HA 0.081 4.250 4.170 -0.002 0.000 0.315 91 I C 2.163 178.212 176.117 -0.113 0.000 1.275 91 I CA 0.619 61.824 61.300 -0.159 0.000 1.214 91 I CB -0.608 37.278 38.000 -0.189 0.000 1.018 91 I HN 0.159 nan 8.210 nan 0.000 0.439 92 Q N 1.722 121.467 119.800 -0.091 0.000 2.061 92 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 92 Q C 2.308 178.285 176.000 -0.039 0.000 0.984 92 Q CA 2.970 58.731 55.803 -0.069 0.000 0.846 92 Q CB -0.713 27.994 28.738 -0.052 0.000 0.902 92 Q HN 0.549 nan 8.270 nan 0.000 0.421 93 T N -1.436 113.108 114.554 -0.015 0.000 2.720 93 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 93 T C 1.550 176.254 174.700 0.006 0.000 1.037 93 T CA 1.587 63.688 62.100 0.003 0.000 1.144 93 T CB -0.656 68.223 68.868 0.019 0.000 0.864 93 T HN 0.545 nan 8.240 nan 0.000 0.444 94 G N 0.048 108.843 108.800 -0.009 0.000 2.484 94 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.218 94 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.218 94 G C 1.633 176.549 174.900 0.027 0.000 1.130 94 G CA 0.849 45.954 45.100 0.007 0.000 0.784 94 G HN 0.505 nan 8.290 nan 0.000 0.543 95 V N 1.099 120.985 119.914 -0.048 0.000 2.379 95 V HA -0.079 4.040 4.120 -0.002 0.000 0.245 95 V C 2.384 178.527 176.094 0.082 0.000 1.044 95 V CA 1.952 64.198 62.300 -0.090 0.000 1.036 95 V CB -0.223 31.508 31.823 -0.153 0.000 0.664 95 V HN 0.215 nan 8.190 nan 0.000 0.453 96 D N -0.064 120.362 120.400 0.043 0.000 2.194 96 D HA -0.019 4.620 4.640 -0.002 0.000 0.204 96 D C 0.755 177.076 176.300 0.035 0.000 0.964 96 D CA 0.788 54.812 54.000 0.039 0.000 0.846 96 D CB -0.134 40.669 40.800 0.005 0.000 0.962 96 D HN 0.390 nan 8.370 nan 0.000 0.490 97 N N 2.073 120.798 118.700 0.041 0.000 2.707 97 N HA 0.208 4.947 4.740 -0.002 0.000 0.235 97 N C -2.514 172.985 175.510 -0.018 0.000 1.028 97 N CA -0.975 52.072 53.050 -0.005 0.000 0.906 97 N CB 2.079 40.564 38.487 -0.002 0.000 1.131 97 N HN 0.074 nan 8.380 nan 0.000 0.509 105 T N -1.533 113.022 114.554 0.000 0.000 2.912 105 T HA 0.433 4.782 4.350 -0.002 0.000 0.288 105 T C 1.031 175.738 174.700 0.012 0.000 1.030 105 T CA -0.619 61.486 62.100 0.008 0.000 1.020 105 T CB 1.726 70.601 68.868 0.011 0.000 1.056 105 T HN 0.317 nan 8.240 nan 0.000 0.480 106 V N 1.718 121.647 119.914 0.024 0.000 2.323 106 V HA 0.208 4.327 4.120 -0.002 0.000 0.244 106 V C 2.405 178.516 176.094 0.027 0.000 1.041 106 V CA 1.667 63.989 62.300 0.037 0.000 1.025 106 V CB -1.599 30.272 31.823 0.080 0.000 0.656 106 V HN 1.473 nan 8.190 nan 0.000 0.451 107 G N 0.739 109.555 108.800 0.026 0.000 2.147 107 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.244 107 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.244 107 G C 0.018 174.908 174.900 -0.018 0.000 1.005 107 G CA 0.595 45.699 45.100 0.007 0.000 0.713 107 G HN 0.819 nan 8.290 nan 0.000 0.515 108 M N -2.057 117.549 119.600 0.009 0.000 2.562 108 M HA 0.719 5.198 4.480 -0.002 0.000 0.281 108 M C -0.790 175.580 176.300 0.116 0.000 1.195 108 M CA -0.884 54.410 55.300 -0.010 0.000 0.888 108 M CB 2.287 34.780 32.600 -0.178 0.000 1.731 108 M HN 1.069 nan 8.290 nan 0.000 0.493 109 V N -0.412 119.598 119.914 0.159 0.000 3.040 109 V HA 1.047 5.166 4.120 -0.002 0.000 0.312 109 V C -0.456 175.813 176.094 0.293 0.000 1.115 109 V CA -0.317 62.112 62.300 0.215 0.000 0.998 109 V CB 1.502 33.403 31.823 0.130 0.000 1.042 109 V HN 1.258 nan 8.190 nan 0.000 0.433 110 A N 1.710 124.570 122.820 0.067 0.000 2.301 110 A HA 0.730 5.049 4.320 -0.002 0.000 0.298 110 A C 1.128 178.521 177.584 -0.319 0.000 1.185 110 A CA 0.089 51.992 52.037 -0.223 0.000 0.830 110 A CB 0.944 19.444 19.000 -0.833 0.000 1.112 110 A HN 1.827 nan 8.150 nan 0.000 0.508 111 G N 1.003 109.358 108.800 -0.741 0.000 2.683 111 G HA2 0.363 4.322 3.960 -0.002 0.000 0.213 111 G HA3 0.363 4.322 3.960 -0.002 0.000 0.213 111 G C 0.010 174.578 174.900 -0.553 0.000 1.142 111 G CA 0.905 45.251 45.100 -1.257 0.000 0.793 111 G HN 0.910 nan 8.290 nan 0.000 0.534 112 D N -2.981 117.227 120.400 -0.320 0.000 2.725 112 D HA 0.095 4.734 4.640 -0.002 0.000 0.292 112 D C 0.577 176.852 176.300 -0.041 0.000 1.288 112 D CA -0.703 53.232 54.000 -0.109 0.000 0.784 112 D CB 0.509 41.291 40.800 -0.032 0.000 1.308 112 D HN -0.081 nan 8.370 nan 0.000 0.429 113 E N -0.586 119.640 120.200 0.043 0.000 2.110 113 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 113 E C 0.859 177.510 176.600 0.086 0.000 0.988 113 E CA 1.405 57.864 56.400 0.098 0.000 0.804 113 E CB 0.121 29.881 29.700 0.101 0.000 0.745 113 E HN 0.474 nan 8.360 nan 0.000 0.458 114 E N -0.090 120.139 120.200 0.048 0.000 2.274 114 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 114 E C 1.972 178.580 176.600 0.014 0.000 0.996 114 E CA 0.692 57.110 56.400 0.029 0.000 0.840 114 E CB 0.062 29.776 29.700 0.023 0.000 0.772 114 E HN 0.068 nan 8.360 nan 0.000 0.491 115 S N 0.135 115.851 115.700 0.026 0.000 2.374 115 S HA -0.206 4.263 4.470 -0.002 0.000 0.227 115 S C 1.431 176.056 174.600 0.041 0.000 1.037 115 S CA 1.202 59.501 58.200 0.166 0.000 1.024 115 S CB -0.369 62.891 63.200 0.101 0.000 0.861 115 S HN 0.354 nan 8.310 nan 0.000 0.456 116 Y N 1.726 121.892 120.300 -0.222 0.000 2.224 116 Y HA -0.120 4.428 4.550 -0.003 0.000 0.289 116 Y C 2.940 178.823 175.900 -0.027 0.000 1.146 116 Y CA 1.269 59.168 58.100 -0.334 0.000 1.182 116 Y CB -0.969 37.255 38.460 -0.392 0.000 0.983 116 Y HN 0.466 nan 8.280 nan 0.000 0.524 117 E N -0.191 120.069 120.200 0.099 0.000 2.033 117 E HA -0.078 4.271 4.350 -0.002 0.000 0.189 117 E C 2.311 178.906 176.600 -0.008 0.000 0.979 117 E CA 1.516 57.944 56.400 0.045 0.000 0.802 117 E CB -1.162 28.541 29.700 0.006 0.000 0.763 117 E HN 0.208 nan 8.360 nan 0.000 0.449 118 V N -0.350 119.483 119.914 -0.136 0.000 2.407 118 V HA -0.092 4.027 4.120 -0.002 0.000 0.248 118 V C 1.297 177.116 176.094 -0.460 0.000 1.055 118 V CA 1.362 63.420 62.300 -0.404 0.000 1.049 118 V CB -0.519 30.869 31.823 -0.726 0.000 0.662 118 V HN 0.585 nan 8.190 nan 0.000 0.455 119 F N -0.333 119.746 119.950 0.215 0.000 2.923 119 F HA 0.583 5.112 4.527 0.004 0.000 0.314 119 F C 1.557 177.545 175.800 0.313 0.000 1.196 119 F CA -0.071 58.060 58.000 0.219 0.000 1.320 119 F CB -0.675 38.448 39.000 0.204 0.000 0.953 119 F HN -0.018 nan 8.300 nan 0.000 0.505 120 A N -0.283 122.740 122.820 0.339 0.000 1.978 120 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 120 A C 1.916 179.641 177.584 0.234 0.000 1.170 120 A CA 1.885 54.104 52.037 0.304 0.000 0.636 120 A CB -0.407 18.696 19.000 0.172 0.000 0.810 120 A HN 0.261 nan 8.150 nan 0.000 0.448 121 D N -1.218 119.288 120.400 0.176 0.000 2.310 121 D HA -0.040 4.599 4.640 -0.002 0.000 0.212 121 D C 1.501 177.871 176.300 0.116 0.000 0.965 121 D CA 0.735 54.810 54.000 0.125 0.000 0.879 121 D CB 0.109 40.968 40.800 0.098 0.000 0.921 121 D HN 0.406 nan 8.370 nan 0.000 0.510 122 L N -1.559 119.737 121.223 0.122 0.000 2.526 122 L HA 0.206 4.545 4.340 -0.002 0.000 0.210 122 L C 1.528 178.419 176.870 0.035 0.000 1.048 122 L CA 0.671 55.528 54.840 0.029 0.000 0.852 122 L CB -0.426 41.586 42.059 -0.077 0.000 1.128 122 L HN -0.185 nan 8.230 nan 0.000 0.482 123 F N 1.002 121.051 119.950 0.165 0.000 2.095 123 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 123 F C 2.236 178.149 175.800 0.188 0.000 1.104 123 F CA 1.852 59.975 58.000 0.204 0.000 1.232 123 F CB -0.710 38.471 39.000 0.303 0.000 0.987 123 F HN 0.176 nan 8.300 nan 0.000 0.475 124 D N 0.296 120.894 120.400 0.329 0.000 2.087 124 D HA -0.155 4.484 4.640 -0.002 0.000 0.192 124 D C -0.343 176.058 176.300 0.169 0.000 0.993 124 D CA 1.819 55.948 54.000 0.215 0.000 0.828 124 D CB -2.079 38.807 40.800 0.145 0.000 0.968 124 D HN 0.186 nan 8.370 nan 0.000 0.448 125 P HA -0.070 nan 4.420 nan 0.000 0.218 125 P C 1.809 179.177 177.300 0.113 0.000 1.148 125 P CA 0.717 63.877 63.100 0.101 0.000 0.822 125 P CB 0.093 31.838 31.700 0.075 0.000 0.784 126 V N 0.065 120.058 119.914 0.133 0.000 2.379 126 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 126 V C 2.643 178.852 176.094 0.192 0.000 1.044 126 V CA 1.358 63.736 62.300 0.131 0.000 1.036 126 V CB -0.948 30.940 31.823 0.108 0.000 0.664 126 V HN -0.006 nan 8.190 nan 0.000 0.453 127 I N -0.149 120.589 120.570 0.281 0.000 2.179 127 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 127 I C 2.591 178.917 176.117 0.349 0.000 1.088 127 I CA 1.848 63.378 61.300 0.384 0.000 1.357 127 I CB -0.394 37.812 38.000 0.344 0.000 1.051 127 I HN 0.268 nan 8.210 nan 0.000 0.409 128 K N 0.775 121.314 120.400 0.231 0.000 2.032 128 K HA -0.251 4.068 4.320 -0.002 0.000 0.209 128 K C 2.205 178.889 176.600 0.141 0.000 1.048 128 K CA 1.638 58.029 56.287 0.174 0.000 0.927 128 K CB -0.165 32.396 32.500 0.102 0.000 0.712 128 K HN 0.086 nan 8.250 nan 0.000 0.441 129 L N 1.376 122.662 121.223 0.106 0.000 2.017 129 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 129 L C 2.397 179.284 176.870 0.029 0.000 1.073 129 L CA 1.737 56.614 54.840 0.061 0.000 0.745 129 L CB -0.594 41.494 42.059 0.048 0.000 0.894 129 L HN 0.111 nan 8.230 nan 0.000 0.432 130 R N -0.752 119.751 120.500 0.004 0.000 2.092 130 R HA -0.087 4.252 4.340 -0.002 0.000 0.231 130 R C 0.928 177.039 176.300 -0.316 0.000 1.119 130 R CA 1.552 57.544 56.100 -0.180 0.000 0.970 130 R CB -0.448 29.687 30.300 -0.275 0.000 0.864 130 R HN 0.544 nan 8.270 nan 0.000 0.440 131 H N 0.699 119.823 119.070 0.090 0.000 2.476 131 H HA 0.245 4.800 4.556 -0.002 0.000 0.256 131 H C -0.403 174.990 175.328 0.108 0.000 1.321 131 H CA -0.359 55.742 56.048 0.089 0.000 1.056 131 H CB -0.241 29.576 29.762 0.091 0.000 1.643 131 H HN 0.169 nan 8.280 nan 0.000 0.541 132 N N 0.936 119.713 118.700 0.129 0.000 2.716 132 N HA -0.215 4.524 4.740 -0.002 0.000 0.250 132 N C 1.322 176.907 175.510 0.125 0.000 1.033 132 N CA 1.217 54.331 53.050 0.106 0.000 0.727 132 N CB -1.296 37.248 38.487 0.095 0.000 0.950 132 N HN 0.876 nan 8.380 nan 0.000 0.541 133 G N -1.898 106.981 108.800 0.132 0.000 2.176 133 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.253 133 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.253 133 G C -0.056 174.916 174.900 0.120 0.000 0.979 133 G CA 0.167 45.330 45.100 0.104 0.000 0.641 133 G HN 0.650 nan 8.290 nan 0.000 0.530 134 Y N 2.173 122.525 120.300 0.086 0.000 2.713 134 Y HA 0.445 4.994 4.550 -0.002 0.000 0.341 134 Y C 0.083 176.016 175.900 0.056 0.000 1.167 134 Y CA -0.061 58.078 58.100 0.065 0.000 1.503 134 Y CB 0.651 39.147 38.460 0.060 0.000 1.199 134 Y HN 0.119 nan 8.280 nan 0.000 0.525 135 D N 9.233 129.333 120.400 -0.500 0.000 2.392 135 D HA 0.258 4.897 4.640 -0.002 0.000 0.228 135 D C -2.001 174.001 176.300 -0.495 0.000 1.074 135 D CA -2.577 51.234 54.000 -0.315 0.000 0.838 135 D CB 1.763 42.455 40.800 -0.181 0.000 1.067 135 D HN 0.314 nan 8.370 nan 0.000 0.511 136 P HA -0.004 nan 4.420 nan 0.000 0.229 136 P C 1.124 178.358 177.300 -0.111 0.000 1.160 136 P CA 0.450 63.461 63.100 -0.148 0.000 0.777 136 P CB 0.467 32.195 31.700 0.047 0.000 0.814 137 R N -0.453 119.996 120.500 -0.085 0.000 2.152 137 R HA -0.020 4.319 4.340 -0.002 0.000 0.232 137 R C 1.565 177.819 176.300 -0.076 0.000 1.117 137 R CA 1.161 57.228 56.100 -0.056 0.000 0.981 137 R CB -0.318 29.965 30.300 -0.028 0.000 0.870 137 R HN 0.153 nan 8.270 nan 0.000 0.451 138 V N -0.970 118.870 119.914 -0.124 0.000 3.473 138 V HA 0.172 4.291 4.120 -0.002 0.000 0.253 138 V C 0.692 176.709 176.094 -0.129 0.000 1.340 138 V CA 0.253 62.489 62.300 -0.107 0.000 1.103 138 V CB 0.291 32.058 31.823 -0.094 0.000 0.881 138 V HN 0.094 nan 8.190 nan 0.000 0.451 139 M N 0.098 119.558 119.600 -0.232 0.000 2.613 139 M HA 0.506 4.985 4.480 -0.002 0.000 0.301 139 M C -0.481 175.769 176.300 -0.084 0.000 1.205 139 M CA -0.134 55.033 55.300 -0.221 0.000 0.950 139 M CB 1.631 33.929 32.600 -0.504 0.000 1.585 139 M HN -0.031 nan 8.290 nan 0.000 0.490 140 K N -0.425 120.014 120.400 0.064 0.000 2.443 140 K HA 0.457 4.776 4.320 -0.002 0.000 0.251 140 K C -1.537 175.216 176.600 0.255 0.000 0.972 140 K CA -0.888 55.480 56.287 0.134 0.000 0.833 140 K CB 2.241 34.775 32.500 0.057 0.000 1.317 140 K HN 0.578 nan 8.250 nan 0.000 0.441 141 H N 0.230 119.350 119.070 0.084 0.000 2.466 141 H HA 0.283 4.838 4.556 -0.002 0.000 0.338 141 H C -1.093 174.269 175.328 0.056 0.000 1.091 141 H CA -0.399 55.659 56.048 0.017 0.000 1.207 141 H CB 1.262 30.931 29.762 -0.156 0.000 1.466 141 H HN 0.560 nan 8.280 nan 0.000 0.493 142 T N 2.528 116.746 114.554 -0.560 0.000 2.758 142 T HA 0.339 4.688 4.350 -0.002 0.000 0.285 142 T C -0.300 174.192 174.700 -0.347 0.000 0.981 142 T CA -0.950 60.986 62.100 -0.275 0.000 0.965 142 T CB 0.791 69.575 68.868 -0.139 0.000 0.927 142 T HN 0.581 nan 8.240 nan 0.000 0.448 143 T N 3.881 118.448 114.554 0.022 0.000 2.743 143 T HA 0.422 4.771 4.350 -0.002 0.000 0.293 143 T C -0.662 174.107 174.700 0.115 0.000 0.945 143 T CA -0.399 61.802 62.100 0.168 0.000 1.030 143 T CB 0.740 69.776 68.868 0.281 0.000 0.912 143 T HN 0.761 nan 8.240 nan 0.000 0.483 144 D N 3.366 123.852 120.400 0.143 0.000 2.358 144 D HA 0.241 4.880 4.640 -0.002 0.000 0.253 144 D C -0.239 176.189 176.300 0.214 0.000 1.288 144 D CA -0.488 53.594 54.000 0.135 0.000 0.950 144 D CB 0.514 41.373 40.800 0.098 0.000 1.197 144 D HN 0.370 nan 8.370 nan 0.000 0.550 145 L N 2.452 123.780 121.223 0.177 0.000 2.978 145 L HA 0.266 4.605 4.340 -0.002 0.000 0.239 145 L C 0.305 177.242 176.870 0.112 0.000 1.293 145 L CA -0.256 54.679 54.840 0.159 0.000 1.085 145 L CB 0.281 42.373 42.059 0.056 0.000 1.432 145 L HN 0.248 nan 8.230 nan 0.000 0.512 146 D N 0.816 121.323 120.400 0.178 0.000 2.402 146 D HA 0.182 4.821 4.640 -0.002 0.000 0.235 146 D C 1.113 177.564 176.300 0.252 0.000 1.226 146 D CA 0.074 54.162 54.000 0.146 0.000 0.918 146 D CB 1.634 42.501 40.800 0.112 0.000 1.043 146 D HN 0.282 nan 8.370 nan 0.000 0.506 147 A N 2.980 125.909 122.820 0.181 0.000 1.940 147 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 147 A C 2.215 179.942 177.584 0.240 0.000 1.176 147 A CA 1.963 54.164 52.037 0.274 0.000 0.631 147 A CB -0.564 18.477 19.000 0.069 0.000 0.814 147 A HN 0.612 nan 8.150 nan 0.000 0.446 148 S N -0.038 115.744 115.700 0.136 0.000 2.420 148 S HA -0.159 4.310 4.470 -0.002 0.000 0.237 148 S C 1.054 175.707 174.600 0.089 0.000 1.023 148 S CA 1.227 59.483 58.200 0.093 0.000 0.991 148 S CB -0.394 62.842 63.200 0.061 0.000 0.792 148 S HN 0.618 nan 8.310 nan 0.000 0.488 164 R N 0.139 120.629 120.500 -0.016 0.000 2.561 164 R HA 0.719 5.058 4.340 -0.002 0.000 0.266 164 R C -2.358 173.911 176.300 -0.051 0.000 1.091 164 R CA -0.806 55.290 56.100 -0.007 0.000 0.927 164 R CB 0.902 31.196 30.300 -0.009 0.000 1.240 164 R HN 0.365 nan 8.270 nan 0.000 0.449 165 V N 3.527 123.398 119.914 -0.071 0.000 2.378 165 V HA 0.532 4.651 4.120 -0.002 0.000 0.288 165 V C -0.560 175.444 176.094 -0.150 0.000 1.016 165 V CA -0.743 61.405 62.300 -0.254 0.000 0.840 165 V CB 1.060 32.536 31.823 -0.578 0.000 0.994 165 V HN 0.893 nan 8.190 nan 0.000 0.431 166 R N 2.584 123.038 120.500 -0.077 0.000 2.803 166 R HA 0.927 5.266 4.340 -0.002 0.000 0.276 166 R C -0.488 175.913 176.300 0.169 0.000 0.978 166 R CA -0.400 55.752 56.100 0.087 0.000 0.939 166 R CB 1.938 32.205 30.300 -0.055 0.000 1.179 166 R HN 0.549 nan 8.270 nan 0.000 0.472 167 T N -0.639 114.053 114.554 0.230 0.000 2.696 167 T HA 0.826 5.175 4.350 -0.002 0.000 0.291 167 T C -1.184 173.509 174.700 -0.012 0.000 1.095 167 T CA -0.453 61.728 62.100 0.134 0.000 1.026 167 T CB 1.408 70.404 68.868 0.212 0.000 1.390 167 T HN 0.918 nan 8.240 nan 0.000 0.513 168 G N 1.044 109.797 108.800 -0.077 0.000 2.612 168 G HA2 0.713 4.672 3.960 -0.002 0.000 0.298 168 G HA3 0.713 4.672 3.960 -0.002 0.000 0.298 168 G C -1.744 173.007 174.900 -0.249 0.000 1.336 168 G CA -0.608 44.421 45.100 -0.118 0.000 0.953 168 G HN 0.568 nan 8.290 nan 0.000 0.482 169 R N 0.202 120.537 120.500 -0.275 0.000 2.621 169 R HA 0.644 4.983 4.340 -0.002 0.000 0.284 169 R C -0.993 175.244 176.300 -0.104 0.000 0.998 169 R CA -0.729 55.119 56.100 -0.420 0.000 0.895 169 R CB 2.042 31.747 30.300 -0.991 0.000 1.195 169 R HN 0.512 nan 8.270 nan 0.000 0.450 170 S N 2.553 118.271 115.700 0.030 0.000 2.501 170 S HA 0.539 5.008 4.470 -0.002 0.000 0.301 170 S C 0.115 175.001 174.600 0.478 0.000 1.096 170 S CA -0.780 57.547 58.200 0.211 0.000 1.063 170 S CB 1.282 64.476 63.200 -0.010 0.000 1.042 170 S HN 0.296 nan 8.310 nan 0.000 0.494 171 I N 2.745 123.700 120.570 0.642 0.000 2.312 171 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 171 I C 0.853 177.202 176.117 0.385 0.000 1.031 171 I CA -0.419 61.103 61.300 0.371 0.000 1.293 171 I CB 0.263 38.261 38.000 -0.004 0.000 1.403 171 I HN 0.623 nan 8.210 nan 0.000 0.484 172 R N 3.947 124.673 120.500 0.377 0.000 2.623 172 R HA 0.299 4.638 4.340 -0.002 0.000 0.271 172 R C 1.116 177.613 176.300 0.328 0.000 1.043 172 R CA 1.238 57.525 56.100 0.312 0.000 1.083 172 R CB 0.325 30.774 30.300 0.248 0.000 0.974 172 R HN 0.956 nan 8.270 nan 0.000 0.436 173 G N 2.976 111.922 108.800 0.243 0.000 2.195 173 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.246 173 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.246 173 G C -0.222 174.812 174.900 0.224 0.000 0.984 173 G CA 0.018 45.242 45.100 0.208 0.000 0.633 173 G HN 0.475 nan 8.290 nan 0.000 0.525 174 L N 1.685 123.057 121.223 0.249 0.000 2.341 174 L HA 0.627 4.966 4.340 -0.002 0.000 0.278 174 L C 0.686 177.709 176.870 0.255 0.000 1.005 174 L CA -0.902 54.050 54.840 0.187 0.000 0.818 174 L CB 2.020 44.081 42.059 0.003 0.000 1.259 174 L HN 0.090 nan 8.230 nan 0.000 0.418 175 S N 2.472 118.279 115.700 0.179 0.000 2.573 175 S HA 0.319 4.788 4.470 -0.002 0.000 0.277 175 S C 0.143 174.872 174.600 0.216 0.000 1.346 175 S CA -0.468 57.810 58.200 0.131 0.000 1.034 175 S CB 0.416 63.657 63.200 0.069 0.000 0.879 175 S HN 0.291 nan 8.310 nan 0.000 0.528 176 L N 3.062 124.289 121.223 0.007 0.000 2.466 176 L HA 0.216 4.555 4.340 -0.002 0.000 0.257 176 L C -1.400 175.455 176.870 -0.025 0.000 1.189 176 L CA -1.915 52.853 54.840 -0.121 0.000 0.813 176 L CB -0.094 41.845 42.059 -0.199 0.000 1.118 176 L HN 0.412 nan 8.230 nan 0.000 0.471 177 P HA -0.153 nan 4.420 nan 0.000 0.218 177 P C -1.538 175.784 177.300 0.037 0.000 1.152 177 P CA 1.545 64.670 63.100 0.042 0.000 0.857 177 P CB -0.677 31.043 31.700 0.034 0.000 0.787 178 P HA -0.105 nan 4.420 nan 0.000 0.218 178 P C 0.998 178.359 177.300 0.103 0.000 1.149 178 P CA 2.038 65.169 63.100 0.052 0.000 0.817 178 P CB -0.359 31.357 31.700 0.026 0.000 0.785 179 A N -1.762 121.067 122.820 0.015 0.000 2.312 179 A HA 0.128 4.447 4.320 -0.002 0.000 0.215 179 A C 0.863 178.500 177.584 0.088 0.000 1.256 179 A CA -0.039 52.053 52.037 0.092 0.000 0.966 179 A CB -0.892 18.076 19.000 -0.054 0.000 1.053 179 A HN 0.342 nan 8.150 nan 0.000 0.510 180 C N 2.381 121.723 119.300 0.070 0.000 2.642 180 C HA 0.506 4.965 4.460 -0.002 0.000 0.420 180 C C 1.220 176.258 174.990 0.079 0.000 1.349 180 C CA -0.119 58.950 59.018 0.084 0.000 1.821 180 C CB -1.212 26.590 27.740 0.104 0.000 2.637 180 C HN 0.632 nan 8.230 nan 0.000 0.605 181 T N 1.538 116.135 114.554 0.072 0.000 2.754 181 T HA 0.262 4.611 4.350 -0.002 0.000 0.286 181 T C 1.172 175.901 174.700 0.049 0.000 0.997 181 T CA -0.290 61.847 62.100 0.063 0.000 0.982 181 T CB 0.473 69.376 68.868 0.059 0.000 1.027 181 T HN 0.803 nan 8.240 nan 0.000 0.529 182 R N 0.194 120.720 120.500 0.043 0.000 2.091 182 R HA -0.067 4.272 4.340 -0.002 0.000 0.238 182 R C 2.796 179.108 176.300 0.019 0.000 1.136 182 R CA 1.387 57.506 56.100 0.031 0.000 0.959 182 R CB -0.935 29.383 30.300 0.029 0.000 0.856 182 R HN 0.823 nan 8.270 nan 0.000 0.437 183 A N 1.145 123.979 122.820 0.023 0.000 1.902 183 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 183 A C 1.898 179.487 177.584 0.008 0.000 1.181 183 A CA 1.376 53.423 52.037 0.017 0.000 0.623 183 A CB -0.334 18.682 19.000 0.027 0.000 0.818 183 A HN 0.320 nan 8.150 nan 0.000 0.443 184 E N -0.881 119.329 120.200 0.017 0.000 2.077 184 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 184 E C 2.346 178.919 176.600 -0.046 0.000 0.989 184 E CA 1.118 57.520 56.400 0.003 0.000 0.800 184 E CB -0.171 29.551 29.700 0.037 0.000 0.746 184 E HN 0.565 nan 8.360 nan 0.000 0.452 185 R N 0.957 121.446 120.500 -0.019 0.000 2.081 185 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 185 R C 2.258 178.521 176.300 -0.063 0.000 1.131 185 R CA 1.304 57.386 56.100 -0.030 0.000 0.960 185 R CB 0.041 30.349 30.300 0.013 0.000 0.856 185 R HN 0.020 nan 8.270 nan 0.000 0.436 186 R N -0.137 120.337 120.500 -0.044 0.000 2.120 186 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 186 R C 2.169 178.414 176.300 -0.093 0.000 1.123 186 R CA 1.558 57.628 56.100 -0.051 0.000 0.975 186 R CB -0.165 30.121 30.300 -0.024 0.000 0.866 186 R HN 0.225 nan 8.270 nan 0.000 0.446 187 E N 0.552 120.691 120.200 -0.103 0.000 2.077 187 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 187 E C 1.781 178.198 176.600 -0.305 0.000 0.989 187 E CA 1.190 57.497 56.400 -0.155 0.000 0.800 187 E CB -0.025 29.619 29.700 -0.093 0.000 0.746 187 E HN 0.037 nan 8.360 nan 0.000 0.452 188 V N 1.057 120.775 119.914 -0.327 0.000 2.287 188 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 188 V C 2.459 178.352 176.094 -0.334 0.000 1.053 188 V CA 2.326 64.367 62.300 -0.432 0.000 1.027 188 V CB -0.669 30.878 31.823 -0.461 0.000 0.646 188 V HN 0.423 nan 8.190 nan 0.000 0.447 189 E N 0.487 120.549 120.200 -0.230 0.000 2.058 189 E HA -0.313 4.036 4.350 -0.002 0.000 0.194 189 E C 2.074 178.495 176.600 -0.299 0.000 0.997 189 E CA 1.900 58.166 56.400 -0.224 0.000 0.801 189 E CB -0.201 29.439 29.700 -0.100 0.000 0.746 189 E HN 0.684 nan 8.360 nan 0.000 0.450 190 N N -0.310 118.246 118.700 -0.241 0.000 2.058 190 N HA -0.170 4.569 4.740 -0.002 0.000 0.191 190 N C 1.810 177.153 175.510 -0.279 0.000 1.037 190 N CA 2.001 54.920 53.050 -0.218 0.000 0.848 190 N CB -0.143 38.257 38.487 -0.145 0.000 1.021 190 N HN 0.035 nan 8.380 nan 0.000 0.422 191 V N 0.778 120.452 119.914 -0.400 0.000 2.282 191 V HA -0.262 3.857 4.120 -0.002 0.000 0.249 191 V C 2.423 178.272 176.094 -0.408 0.000 1.057 191 V CA 2.036 64.013 62.300 -0.538 0.000 1.032 191 V CB -1.322 29.866 31.823 -1.059 0.000 0.645 191 V HN 0.537 nan 8.190 nan 0.000 0.447 192 A N -0.167 122.420 122.820 -0.389 0.000 1.858 192 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 192 A C 2.213 179.575 177.584 -0.370 0.000 1.190 192 A CA 2.030 53.862 52.037 -0.342 0.000 0.617 192 A CB -0.611 18.203 19.000 -0.310 0.000 0.827 192 A HN 0.459 nan 8.150 nan 0.000 0.443 193 I N -0.300 120.014 120.570 -0.427 0.000 2.113 193 I HA -0.320 3.849 4.170 -0.002 0.000 0.242 193 I C 2.702 178.683 176.117 -0.226 0.000 1.064 193 I CA 2.083 63.144 61.300 -0.397 0.000 1.320 193 I CB -0.735 37.044 38.000 -0.369 0.000 1.028 193 I HN 0.325 nan 8.210 nan 0.000 0.406 194 T N 0.718 115.156 114.554 -0.193 0.000 2.652 194 T HA -0.228 4.121 4.350 -0.002 0.000 0.267 194 T C 1.995 176.621 174.700 -0.123 0.000 1.039 194 T CA 1.671 63.697 62.100 -0.124 0.000 1.153 194 T CB -0.467 68.339 68.868 -0.103 0.000 0.863 194 T HN 0.522 nan 8.240 nan 0.000 0.428 195 A N 1.125 123.846 122.820 -0.166 0.000 1.908 195 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 195 A C 2.307 179.785 177.584 -0.177 0.000 1.181 195 A CA 1.246 53.189 52.037 -0.156 0.000 0.627 195 A CB -0.871 18.020 19.000 -0.182 0.000 0.818 195 A HN 0.501 nan 8.150 nan 0.000 0.445 196 L N -0.807 120.254 121.223 -0.271 0.000 2.275 196 L HA -0.144 4.195 4.340 -0.002 0.000 0.215 196 L C 2.365 179.183 176.870 -0.086 0.000 1.119 196 L CA 1.064 55.671 54.840 -0.389 0.000 0.790 196 L CB -0.509 41.031 42.059 -0.866 0.000 0.919 196 L HN 0.485 nan 8.230 nan 0.000 0.443 197 E N 0.144 120.333 120.200 -0.018 0.000 2.204 197 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 197 E C 2.149 178.780 176.600 0.050 0.000 0.989 197 E CA 0.835 57.274 56.400 0.065 0.000 0.824 197 E CB -0.121 29.597 29.700 0.030 0.000 0.756 197 E HN 0.542 nan 8.360 nan 0.000 0.477 198 G N 0.864 109.667 108.800 0.004 0.000 2.534 198 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.217 198 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.217 198 G C 0.684 175.598 174.900 0.024 0.000 1.128 198 G CA -0.137 44.966 45.100 0.004 0.000 0.784 198 G HN 0.063 nan 8.290 nan 0.000 0.542 199 L N 1.544 122.797 121.223 0.050 0.000 2.456 199 L HA 0.419 4.758 4.340 -0.002 0.000 0.277 199 L C 0.899 177.850 176.870 0.135 0.000 1.124 199 L CA -0.378 54.521 54.840 0.098 0.000 0.880 199 L CB 0.340 42.501 42.059 0.170 0.000 1.192 199 L HN 0.202 nan 8.230 nan 0.000 0.463 200 K N 2.511 122.962 120.400 0.085 0.000 2.185 200 K HA 0.857 5.176 4.320 -0.002 0.000 0.240 200 K C 0.602 177.244 176.600 0.071 0.000 0.983 200 K CA 0.043 56.374 56.287 0.074 0.000 0.873 200 K CB 1.316 33.841 32.500 0.042 0.000 1.118 200 K HN 0.831 nan 8.250 nan 0.000 0.441 201 G N 0.407 109.244 108.800 0.061 0.000 2.520 201 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.248 201 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.248 201 G C 0.535 175.471 174.900 0.060 0.000 1.161 201 G CA 0.994 46.123 45.100 0.047 0.000 0.946 201 G HN 1.357 nan 8.290 nan 0.000 0.565 202 D N 1.045 121.475 120.400 0.049 0.000 2.349 202 D HA 0.102 4.741 4.640 -0.002 0.000 0.224 202 D C 2.381 178.740 176.300 0.099 0.000 1.029 202 D CA 0.875 54.909 54.000 0.057 0.000 0.879 202 D CB 0.106 40.927 40.800 0.035 0.000 0.906 202 D HN 0.484 nan 8.370 nan 0.000 0.528 203 L N 0.591 121.891 121.223 0.129 0.000 2.202 203 L HA 0.207 4.546 4.340 -0.002 0.000 0.205 203 L C 1.596 178.729 176.870 0.440 0.000 1.083 203 L CA 0.112 55.116 54.840 0.274 0.000 0.790 203 L CB -0.424 41.738 42.059 0.172 0.000 0.942 203 L HN -0.052 nan 8.230 nan 0.000 0.452 204 A N 0.338 123.334 122.820 0.294 0.000 2.613 204 A HA 0.375 4.694 4.320 -0.002 0.000 0.230 204 A C 0.584 178.273 177.584 0.176 0.000 1.051 204 A CA 1.124 53.336 52.037 0.293 0.000 0.754 204 A CB -0.346 18.751 19.000 0.161 0.000 0.979 204 A HN 0.384 nan 8.150 nan 0.000 0.510 205 G N -0.821 108.059 108.800 0.133 0.000 2.430 205 G HA2 0.779 4.738 3.960 -0.002 0.000 0.300 205 G HA3 0.779 4.738 3.960 -0.002 0.000 0.300 205 G C -0.836 173.943 174.900 -0.201 0.000 1.330 205 G CA 0.127 45.075 45.100 -0.254 0.000 0.813 205 G HN 1.658 nan 8.290 nan 0.000 0.487 206 R N -1.372 118.883 120.500 -0.408 0.000 2.803 206 R HA 0.780 5.119 4.340 -0.002 0.000 0.276 206 R C -1.110 174.980 176.300 -0.350 0.000 0.978 206 R CA -0.886 55.044 56.100 -0.284 0.000 0.939 206 R CB 1.189 31.273 30.300 -0.360 0.000 1.179 206 R HN 1.338 nan 8.270 nan 0.000 0.472 207 Y N 1.324 121.521 120.300 -0.172 0.000 2.319 207 Y HA 0.546 5.095 4.550 -0.001 0.000 0.328 207 Y C -1.149 174.558 175.900 -0.321 0.000 1.133 207 Y CA -0.864 57.216 58.100 -0.034 0.000 1.265 207 Y CB 1.014 39.543 38.460 0.114 0.000 1.218 207 Y HN 0.573 nan 8.280 nan 0.000 0.508 208 Y N 5.131 125.060 120.300 -0.618 0.000 2.388 208 Y HA 0.366 4.915 4.550 -0.002 0.000 0.328 208 Y C -0.029 175.410 175.900 -0.769 0.000 0.963 208 Y CA -1.105 56.667 58.100 -0.548 0.000 1.240 208 Y CB 0.888 39.138 38.460 -0.352 0.000 1.118 208 Y HN 0.402 nan 8.280 nan 0.000 0.484 209 K N 2.958 123.021 120.400 -0.562 0.000 2.412 209 K HA 0.063 4.382 4.320 -0.002 0.000 0.281 209 K C 0.518 176.987 176.600 -0.219 0.000 1.027 209 K CA -0.256 55.798 56.287 -0.387 0.000 0.989 209 K CB 0.887 33.281 32.500 -0.176 0.000 0.935 209 K HN 0.590 nan 8.250 nan 0.000 0.475 210 L N 2.593 123.693 121.223 -0.205 0.000 2.131 210 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 210 L C 2.266 179.028 176.870 -0.180 0.000 1.092 210 L CA 1.736 56.451 54.840 -0.208 0.000 0.759 210 L CB -0.633 41.240 42.059 -0.309 0.000 0.903 210 L HN 0.785 nan 8.230 nan 0.000 0.435 211 S N -1.850 113.748 115.700 -0.170 0.000 2.447 211 S HA -0.127 4.342 4.470 -0.002 0.000 0.233 211 S C 1.690 176.244 174.600 -0.076 0.000 1.006 211 S CA 0.989 59.117 58.200 -0.120 0.000 0.957 211 S CB -0.285 62.853 63.200 -0.103 0.000 0.773 211 S HN 0.573 nan 8.310 nan 0.000 0.507 212 E N 0.239 120.392 120.200 -0.078 0.000 2.307 212 E HA 0.263 4.612 4.350 -0.002 0.000 0.195 212 E C 0.671 177.247 176.600 -0.040 0.000 0.975 212 E CA -0.226 56.142 56.400 -0.053 0.000 0.878 212 E CB 0.075 29.740 29.700 -0.058 0.000 0.845 212 E HN 0.548 nan 8.360 nan 0.000 0.488 213 M N 2.484 122.054 119.600 -0.051 0.000 2.245 213 M HA 0.009 4.488 4.480 -0.002 0.000 0.344 213 M C 0.341 176.621 176.300 -0.033 0.000 1.170 213 M CA 0.165 55.444 55.300 -0.035 0.000 1.135 213 M CB 0.665 33.227 32.600 -0.064 0.000 1.574 213 M HN -0.032 nan 8.290 nan 0.000 0.452 214 T N 1.565 116.105 114.554 -0.023 0.000 2.828 214 T HA 0.357 4.706 4.350 -0.002 0.000 0.290 214 T C 1.179 175.868 174.700 -0.018 0.000 1.019 214 T CA -0.016 62.075 62.100 -0.017 0.000 1.031 214 T CB 1.185 70.045 68.868 -0.013 0.000 1.001 214 T HN 0.808 nan 8.240 nan 0.000 0.531 215 E N 0.322 120.518 120.200 -0.007 0.000 2.110 215 E HA -0.049 4.300 4.350 -0.002 0.000 0.193 215 E C 2.524 179.116 176.600 -0.014 0.000 0.988 215 E CA 2.102 58.501 56.400 -0.001 0.000 0.804 215 E CB -1.638 28.067 29.700 0.008 0.000 0.745 215 E HN 0.975 nan 8.360 nan 0.000 0.458 216 Q N 0.448 120.237 119.800 -0.018 0.000 2.212 216 Q HA -0.038 4.301 4.340 -0.002 0.000 0.199 216 Q C 2.069 178.048 176.000 -0.034 0.000 0.950 216 Q CA 1.420 57.209 55.803 -0.023 0.000 0.863 216 Q CB -0.390 28.337 28.738 -0.019 0.000 0.944 216 Q HN 0.636 nan 8.270 nan 0.000 0.465 217 D N -0.056 120.320 120.400 -0.040 0.000 2.178 217 D HA -0.032 4.607 4.640 -0.002 0.000 0.202 217 D C 2.415 178.668 176.300 -0.079 0.000 0.974 217 D CA 1.894 55.857 54.000 -0.061 0.000 0.841 217 D CB -0.120 40.642 40.800 -0.063 0.000 0.953 217 D HN 0.680 nan 8.370 nan 0.000 0.478 218 Q N 0.230 119.986 119.800 -0.073 0.000 2.049 218 Q HA -0.152 4.187 4.340 -0.002 0.000 0.198 218 Q C 2.251 178.206 176.000 -0.075 0.000 0.971 218 Q CA 1.557 57.305 55.803 -0.091 0.000 0.833 218 Q CB -1.241 27.456 28.738 -0.069 0.000 0.896 218 Q HN 0.258 nan 8.270 nan 0.000 0.434 219 Q N -0.784 118.985 119.800 -0.052 0.000 2.167 219 Q HA -0.081 4.258 4.340 -0.002 0.000 0.202 219 Q C 2.645 178.617 176.000 -0.046 0.000 0.970 219 Q CA 1.743 57.518 55.803 -0.047 0.000 0.855 219 Q CB -0.725 27.991 28.738 -0.036 0.000 0.911 219 Q HN 0.960 nan 8.270 nan 0.000 0.438 220 R N 0.118 120.595 120.500 -0.039 0.000 2.235 220 R HA 0.178 4.517 4.340 -0.002 0.000 0.213 220 R C 2.071 178.381 176.300 0.017 0.000 1.059 220 R CA 1.347 57.433 56.100 -0.024 0.000 0.997 220 R CB -0.811 29.471 30.300 -0.029 0.000 0.884 220 R HN 0.536 nan 8.270 nan 0.000 0.462 221 L N -0.985 120.244 121.223 0.011 0.000 2.316 221 L HA 0.210 4.549 4.340 -0.002 0.000 0.207 221 L C 2.426 179.338 176.870 0.070 0.000 1.070 221 L CA 0.458 55.364 54.840 0.110 0.000 0.820 221 L CB -0.079 41.993 42.059 0.021 0.000 0.992 221 L HN 0.196 nan 8.230 nan 0.000 0.466 222 I N 0.327 120.877 120.570 -0.033 0.000 2.113 222 I HA -0.304 3.865 4.170 -0.002 0.000 0.238 222 I C 2.044 178.098 176.117 -0.104 0.000 1.070 222 I CA 1.432 62.696 61.300 -0.060 0.000 1.332 222 I CB -0.304 37.650 38.000 -0.077 0.000 1.044 222 I HN 0.251 nan 8.210 nan 0.000 0.402 223 D N 0.816 121.136 120.400 -0.132 0.000 2.123 223 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 223 D C 1.335 177.342 176.300 -0.488 0.000 0.992 223 D CA 1.261 55.125 54.000 -0.226 0.000 0.833 223 D CB -0.479 40.235 40.800 -0.144 0.000 0.954 223 D HN 0.279 nan 8.370 nan 0.000 0.455 224 D N 0.076 120.269 120.400 -0.345 0.000 2.332 224 D HA -0.048 4.591 4.640 -0.002 0.000 0.244 224 D C 0.165 176.014 176.300 -0.751 0.000 1.136 224 D CA 0.194 53.920 54.000 -0.457 0.000 0.884 224 D CB -0.363 40.433 40.800 -0.006 0.000 0.906 224 D HN 0.323 nan 8.370 nan 0.000 0.520 225 H N -2.194 116.715 119.070 -0.269 0.000 3.047 225 H HA -0.225 4.330 4.556 -0.002 0.000 0.263 225 H C 0.769 175.986 175.328 -0.185 0.000 1.168 225 H CA 0.696 56.611 56.048 -0.222 0.000 1.152 225 H CB -2.115 27.487 29.762 -0.266 0.000 1.278 225 H HN 0.377 nan 8.280 nan 0.000 0.339 226 F N 0.267 120.337 119.950 0.200 0.000 2.505 226 F HA 0.383 4.909 4.527 -0.002 0.000 0.289 226 F C 1.892 177.923 175.800 0.385 0.000 1.101 226 F CA 0.717 58.865 58.000 0.245 0.000 1.446 226 F CB 0.784 39.834 39.000 0.084 0.000 1.123 226 F HN 0.149 nan 8.300 nan 0.000 0.564 227 L N 0.186 121.581 121.223 0.287 0.000 2.334 227 L HA 0.686 5.025 4.340 -0.002 0.000 0.273 227 L C -0.439 176.191 176.870 -0.399 0.000 1.013 227 L CA -1.445 53.309 54.840 -0.143 0.000 0.816 227 L CB -0.040 41.852 42.059 -0.278 0.000 1.278 227 L HN 0.152 nan 8.230 nan 0.000 0.431 228 F N 0.056 119.488 119.950 -0.864 0.000 2.410 228 F HA 0.577 5.104 4.527 -0.001 0.000 0.334 228 F C 0.722 176.330 175.800 -0.321 0.000 1.134 228 F CA -1.006 56.473 58.000 -0.869 0.000 1.227 228 F CB -0.594 37.683 39.000 -1.205 0.000 1.194 228 F HN 0.872 nan 8.300 nan 0.000 0.571 229 D N 0.917 121.333 120.400 0.027 0.000 2.414 229 D HA 0.459 5.098 4.640 -0.002 0.000 0.242 229 D C 0.250 176.564 176.300 0.023 0.000 1.129 229 D CA -0.104 53.898 54.000 0.004 0.000 0.885 229 D CB 0.186 40.974 40.800 -0.019 0.000 1.198 229 D HN 1.068 nan 8.370 nan 0.000 0.437 230 K N 2.459 122.774 120.400 -0.142 0.000 2.484 230 K HA 0.399 4.718 4.320 -0.002 0.000 0.280 230 K C -2.002 174.292 176.600 -0.510 0.000 1.013 230 K CA -0.695 55.222 56.287 -0.617 0.000 1.029 230 K CB -0.291 31.810 32.500 -0.666 0.000 0.902 230 K HN 0.643 nan 8.250 nan 0.000 0.481 231 P HA 0.177 nan 4.420 nan 0.000 0.273 231 P C -0.080 177.048 177.300 -0.285 0.000 1.428 231 P CA -0.154 62.732 63.100 -0.358 0.000 0.995 231 P CB 0.532 32.037 31.700 -0.324 0.000 1.286 232 V N 1.660 121.457 119.914 -0.196 0.000 3.661 232 V HA 0.018 4.137 4.120 -0.002 0.000 0.271 232 V C 1.382 177.423 176.094 -0.088 0.000 1.315 232 V CA 0.305 62.523 62.300 -0.138 0.000 1.072 232 V CB -0.119 31.631 31.823 -0.121 0.000 0.830 232 V HN 0.498 nan 8.190 nan 0.000 0.443 233 S N 2.960 118.615 115.700 -0.076 0.000 2.544 233 S HA 0.056 4.525 4.470 -0.002 0.000 0.290 233 S C -0.637 173.940 174.600 -0.039 0.000 1.276 233 S CA -0.687 57.485 58.200 -0.046 0.000 1.075 233 S CB 0.888 64.070 63.200 -0.030 0.000 0.849 233 S HN 0.300 nan 8.310 nan 0.000 0.494 234 P HA -0.053 nan 4.420 nan 0.000 0.226 234 P C 1.437 178.729 177.300 -0.012 0.000 1.153 234 P CA 0.764 63.850 63.100 -0.023 0.000 0.777 234 P CB -0.013 31.673 31.700 -0.023 0.000 0.794 235 L N -1.189 120.030 121.223 -0.007 0.000 2.083 235 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 235 L C 2.640 179.516 176.870 0.011 0.000 1.083 235 L CA 1.378 56.221 54.840 0.005 0.000 0.752 235 L CB -0.921 41.145 42.059 0.011 0.000 0.899 235 L HN -0.049 nan 8.230 nan 0.000 0.433 236 L N -0.904 120.320 121.223 0.001 0.000 2.168 236 L HA -0.074 4.265 4.340 -0.002 0.000 0.203 236 L C 2.856 179.726 176.870 0.000 0.000 1.078 236 L CA 1.377 56.218 54.840 0.002 0.000 0.780 236 L CB -0.903 41.146 42.059 -0.016 0.000 0.939 236 L HN 0.352 nan 8.230 nan 0.000 0.451 237 T N -3.023 111.522 114.554 -0.016 0.000 2.821 237 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 237 T C 1.816 176.520 174.700 0.006 0.000 1.046 237 T CA 1.181 63.273 62.100 -0.012 0.000 1.139 237 T CB -0.867 67.983 68.868 -0.030 0.000 0.871 237 T HN 0.341 nan 8.240 nan 0.000 0.454 238 C N 1.742 121.045 119.300 0.005 0.000 2.500 238 C HA 0.577 5.036 4.460 -0.002 0.000 0.273 238 C C 2.978 177.983 174.990 0.025 0.000 1.428 238 C CA -0.113 58.911 59.018 0.010 0.000 1.766 238 C CB -1.639 26.103 27.740 0.003 0.000 1.817 238 C HN 0.748 nan 8.230 nan 0.000 0.543 239 A N -0.115 122.727 122.820 0.037 0.000 2.275 239 A HA 0.466 4.785 4.320 -0.002 0.000 0.212 239 A C 1.774 179.409 177.584 0.085 0.000 1.201 239 A CA 0.949 53.025 52.037 0.064 0.000 0.843 239 A CB -0.650 18.387 19.000 0.062 0.000 0.873 239 A HN 1.060 nan 8.150 nan 0.000 0.492 240 G N -0.904 107.937 108.800 0.068 0.000 2.153 240 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.252 240 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.252 240 G C 0.614 175.562 174.900 0.079 0.000 0.994 240 G CA 0.693 45.840 45.100 0.079 0.000 0.698 240 G HN 0.458 nan 8.290 nan 0.000 0.521 241 M N -0.137 119.500 119.600 0.062 0.000 2.494 241 M HA 0.417 4.896 4.480 -0.002 0.000 0.232 241 M C 2.014 178.362 176.300 0.079 0.000 1.137 241 M CA 0.938 56.278 55.300 0.065 0.000 1.012 241 M CB 0.549 33.176 32.600 0.044 0.000 1.567 241 M HN 0.454 nan 8.290 nan 0.000 0.486 242 A N 0.165 123.027 122.820 0.070 0.000 2.470 242 A HA 0.276 4.595 4.320 -0.002 0.000 0.251 242 A C 0.524 178.214 177.584 0.177 0.000 1.245 242 A CA -0.419 51.669 52.037 0.085 0.000 0.932 242 A CB 0.116 19.084 19.000 -0.053 0.000 1.037 242 A HN 0.306 nan 8.150 nan 0.000 0.522 243 R N 1.580 122.167 120.500 0.145 0.000 2.570 243 R HA 0.184 4.523 4.340 -0.002 0.000 0.277 243 R C -0.365 176.035 176.300 0.166 0.000 1.039 243 R CA 0.564 56.745 56.100 0.135 0.000 1.065 243 R CB 0.040 30.402 30.300 0.103 0.000 0.964 243 R HN 0.358 nan 8.270 nan 0.000 0.428 244 D N 0.069 120.557 120.400 0.147 0.000 3.012 244 D HA -0.239 4.400 4.640 -0.002 0.000 0.222 244 D C -0.636 175.751 176.300 0.144 0.000 1.167 244 D CA 0.917 54.989 54.000 0.119 0.000 0.854 244 D CB -1.252 39.593 40.800 0.074 0.000 1.107 244 D HN 0.548 nan 8.370 nan 0.000 0.421 245 W N 2.342 123.662 121.300 0.033 0.000 2.216 245 W HA 0.269 4.928 4.660 -0.002 0.000 0.326 245 W C -1.255 175.289 176.519 0.041 0.000 1.319 245 W CA -0.927 56.443 57.345 0.040 0.000 1.213 245 W CB 0.589 30.071 29.460 0.037 0.000 1.171 245 W HN -0.107 nan 8.180 nan 0.000 0.557 246 P HA -0.011 nan 4.420 nan 0.000 0.254 246 P C -0.387 176.604 177.300 -0.514 0.000 1.620 246 P CA -0.011 62.394 63.100 -1.159 0.000 1.050 246 P CB -0.038 30.904 31.700 -1.264 0.000 1.539 247 D N 1.594 121.847 120.400 -0.246 0.000 2.472 247 D HA 0.079 4.718 4.640 -0.002 0.000 0.248 247 D C 0.955 177.193 176.300 -0.103 0.000 1.174 247 D CA 1.135 55.062 54.000 -0.123 0.000 0.883 247 D CB 0.514 41.288 40.800 -0.045 0.000 1.149 247 D HN 0.236 nan 8.370 nan 0.000 0.488 248 A N 3.199 125.983 122.820 -0.059 0.000 3.021 248 A HA -0.280 4.039 4.320 -0.002 0.000 0.257 248 A C 0.410 178.016 177.584 0.036 0.000 1.277 248 A CA 1.083 53.122 52.037 0.003 0.000 1.012 248 A CB -1.227 17.769 19.000 -0.006 0.000 1.147 248 A HN 0.618 nan 8.150 nan 0.000 0.861 249 R N -0.447 120.029 120.500 -0.039 0.000 2.486 249 R HA 0.689 5.028 4.340 -0.002 0.000 0.286 249 R C 0.673 177.053 176.300 0.133 0.000 0.999 249 R CA 0.932 57.059 56.100 0.045 0.000 0.993 249 R CB 1.520 31.755 30.300 -0.108 0.000 1.084 249 R HN 1.222 nan 8.270 nan 0.000 0.487 250 G N 0.692 109.690 108.800 0.329 0.000 2.506 250 G HA2 0.428 4.387 3.960 -0.002 0.000 0.292 250 G HA3 0.428 4.387 3.960 -0.002 0.000 0.292 250 G C -1.794 173.330 174.900 0.373 0.000 1.425 250 G CA -0.673 44.506 45.100 0.133 0.000 0.788 250 G HN 0.538 nan 8.290 nan 0.000 0.490 251 I N -0.143 120.514 120.570 0.146 0.000 2.465 251 I HA 0.747 4.916 4.170 -0.002 0.000 0.291 251 I C -1.283 175.076 176.117 0.404 0.000 1.014 251 I CA -1.270 60.257 61.300 0.377 0.000 1.093 251 I CB 1.653 39.792 38.000 0.232 0.000 1.267 251 I HN 0.715 nan 8.210 nan 0.000 0.431 252 W N 8.328 129.837 121.300 0.348 0.000 2.570 252 W HA 0.630 5.289 4.660 -0.001 0.000 0.337 252 W C -1.342 175.272 176.519 0.158 0.000 1.067 252 W CA 0.026 57.514 57.345 0.239 0.000 1.229 252 W CB 0.911 30.521 29.460 0.251 0.000 1.355 252 W HN 0.659 nan 8.180 nan 0.000 0.555 253 H N 1.498 120.215 119.070 -0.588 0.000 3.064 253 H HA 0.376 4.931 4.556 -0.002 0.000 0.352 253 H C -0.672 173.991 175.328 -1.109 0.000 1.260 253 H CA -1.429 54.231 56.048 -0.648 0.000 1.160 253 H CB 0.033 29.651 29.762 -0.241 0.000 1.879 253 H HN 0.456 nan 8.280 nan 0.000 0.544 254 N N -0.260 118.156 118.700 -0.475 0.000 2.371 254 N HA 0.010 4.749 4.740 -0.002 0.000 0.243 254 N C 1.393 176.870 175.510 -0.056 0.000 1.287 254 N CA 0.393 53.310 53.050 -0.222 0.000 0.911 254 N CB -0.358 38.177 38.487 0.080 0.000 1.142 254 N HN 0.814 nan 8.380 nan 0.000 0.451 255 Y N -0.868 119.412 120.300 -0.034 0.000 2.207 255 Y HA -0.180 4.369 4.550 -0.002 0.000 0.287 255 Y C 1.775 177.605 175.900 -0.118 0.000 1.156 255 Y CA 2.106 60.185 58.100 -0.036 0.000 1.182 255 Y CB -0.927 37.526 38.460 -0.011 0.000 0.979 255 Y HN 0.597 nan 8.280 nan 0.000 0.521 256 D N -0.649 119.702 120.400 -0.083 0.000 2.312 256 D HA -0.036 4.603 4.640 -0.002 0.000 0.211 256 D C 0.760 176.954 176.300 -0.176 0.000 0.964 256 D CA 1.175 55.121 54.000 -0.090 0.000 0.877 256 D CB -0.325 40.468 40.800 -0.011 0.000 0.924 256 D HN 0.646 nan 8.370 nan 0.000 0.515 257 K N -0.748 119.497 120.400 -0.259 0.000 3.125 257 K HA -0.163 4.156 4.320 -0.002 0.000 0.268 257 K C 0.774 177.373 176.600 -0.003 0.000 1.078 257 K CA 0.938 57.006 56.287 -0.364 0.000 0.775 257 K CB -2.444 29.483 32.500 -0.954 0.000 1.253 257 K HN 0.354 nan 8.250 nan 0.000 0.486 258 T N -2.872 111.746 114.554 0.106 0.000 2.990 258 T HA 0.165 4.514 4.350 -0.002 0.000 0.250 258 T C 0.135 175.034 174.700 0.332 0.000 1.041 258 T CA -0.120 62.104 62.100 0.207 0.000 1.010 258 T CB 0.119 69.084 68.868 0.163 0.000 1.003 258 T HN 0.220 nan 8.240 nan 0.000 0.499 259 F N 1.887 121.934 119.950 0.162 0.000 2.496 259 F HA 0.732 5.258 4.527 -0.002 0.000 0.341 259 F C -1.784 174.220 175.800 0.341 0.000 1.134 259 F CA -2.381 55.768 58.000 0.249 0.000 0.968 259 F CB 1.210 40.385 39.000 0.290 0.000 1.205 259 F HN -0.094 nan 8.300 nan 0.000 0.436 260 L N 6.645 127.863 121.223 -0.007 0.000 2.362 260 L HA 0.612 4.951 4.340 -0.002 0.000 0.271 260 L C -0.815 175.988 176.870 -0.112 0.000 1.002 260 L CA -0.559 54.327 54.840 0.075 0.000 0.818 260 L CB 2.144 44.296 42.059 0.154 0.000 1.298 260 L HN 0.449 nan 8.230 nan 0.000 0.420 261 I N 1.713 122.384 120.570 0.168 0.000 2.439 261 I HA 0.281 4.450 4.170 -0.002 0.000 0.285 261 I C -1.173 175.184 176.117 0.400 0.000 1.021 261 I CA -0.534 60.810 61.300 0.074 0.000 1.091 261 I CB 1.459 39.421 38.000 -0.063 0.000 1.242 261 I HN 0.395 nan 8.210 nan 0.000 0.439 262 W N 7.066 128.510 121.300 0.239 0.000 2.315 262 W HA 0.495 5.154 4.660 -0.002 0.000 0.316 262 W C -0.152 176.505 176.519 0.230 0.000 1.211 262 W CA -0.922 56.634 57.345 0.352 0.000 1.201 262 W CB 0.570 30.269 29.460 0.399 0.000 1.184 262 W HN 0.217 nan 8.180 nan 0.000 0.544 263 I N 4.780 125.661 120.570 0.519 0.000 2.389 263 I HA 0.118 4.287 4.170 -0.002 0.000 0.288 263 I C 0.125 176.354 176.117 0.186 0.000 0.999 263 I CA -0.656 60.820 61.300 0.294 0.000 1.129 263 I CB 1.039 39.206 38.000 0.279 0.000 1.288 263 I HN 0.426 nan 8.210 nan 0.000 0.444 264 N N 3.549 122.316 118.700 0.111 0.000 2.776 264 N HA -0.193 4.546 4.740 -0.002 0.000 0.250 264 N C 0.506 175.998 175.510 -0.031 0.000 1.112 264 N CA 1.011 54.100 53.050 0.065 0.000 0.733 264 N CB -0.766 37.755 38.487 0.056 0.000 1.097 264 N HN 0.732 nan 8.380 nan 0.000 0.558 265 E N 1.070 121.173 120.200 -0.162 0.000 2.402 265 E HA 0.152 4.501 4.350 -0.002 0.000 0.261 265 E C 1.160 177.698 176.600 -0.103 0.000 0.823 265 E CA 0.991 57.184 56.400 -0.344 0.000 1.205 265 E CB -0.199 28.853 29.700 -1.080 0.000 1.431 265 E HN 0.266 nan 8.360 nan 0.000 0.518 266 E N 0.439 120.609 120.200 -0.051 0.000 2.358 266 E HA 0.132 4.481 4.350 -0.002 0.000 0.195 266 E C -0.428 176.187 176.600 0.025 0.000 1.010 266 E CA 0.704 57.115 56.400 0.019 0.000 0.856 266 E CB 0.308 30.052 29.700 0.073 0.000 0.795 266 E HN 0.156 nan 8.360 nan 0.000 0.504 267 D N -2.835 117.583 120.400 0.031 0.000 2.643 267 D HA 0.156 4.795 4.640 -0.002 0.000 0.283 267 D C 0.400 176.740 176.300 0.066 0.000 1.242 267 D CA -0.561 53.437 54.000 -0.003 0.000 0.863 267 D CB 0.475 41.271 40.800 -0.007 0.000 1.382 267 D HN -0.043 nan 8.370 nan 0.000 0.444 268 H N -0.427 118.651 119.070 0.014 0.000 2.290 268 H HA -0.047 4.508 4.556 -0.002 0.000 0.298 268 H C 0.719 176.052 175.328 0.010 0.000 1.087 268 H CA 1.526 57.576 56.048 0.002 0.000 1.291 268 H CB 0.348 30.108 29.762 -0.004 0.000 1.369 268 H HN 0.292 nan 8.280 nan 0.000 0.492 269 T N -1.169 113.467 114.554 0.137 0.000 2.912 269 T HA 0.508 4.857 4.350 -0.002 0.000 0.299 269 T C -0.659 174.063 174.700 0.036 0.000 1.052 269 T CA -1.254 60.892 62.100 0.075 0.000 0.996 269 T CB 2.939 71.808 68.868 0.001 0.000 1.070 269 T HN 0.009 nan 8.240 nan 0.000 0.465 270 R N 2.266 122.810 120.500 0.074 0.000 2.360 270 R HA 0.541 4.880 4.340 -0.002 0.000 0.318 270 R C -1.018 175.195 176.300 -0.144 0.000 0.950 270 R CA -0.704 55.387 56.100 -0.015 0.000 0.837 270 R CB 1.745 32.084 30.300 0.065 0.000 1.165 270 R HN 0.663 nan 8.270 nan 0.000 0.458 271 V N 5.760 125.578 119.914 -0.159 0.000 2.383 271 V HA 0.394 4.513 4.120 -0.002 0.000 0.275 271 V C 0.323 176.372 176.094 -0.074 0.000 1.036 271 V CA -0.624 61.555 62.300 -0.201 0.000 0.889 271 V CB 1.159 32.849 31.823 -0.222 0.000 0.985 271 V HN 0.469 nan 8.190 nan 0.000 0.459 272 I N 3.802 124.278 120.570 -0.156 0.000 2.441 272 I HA 0.494 4.663 4.170 -0.002 0.000 0.295 272 I C 0.206 176.448 176.117 0.209 0.000 0.994 272 I CA 0.142 61.431 61.300 -0.018 0.000 1.144 272 I CB 2.075 39.951 38.000 -0.207 0.000 1.314 272 I HN 0.557 nan 8.210 nan 0.000 0.445 273 S N 7.293 123.211 115.700 0.364 0.000 2.478 273 S HA 0.909 5.378 4.470 -0.002 0.000 0.312 273 S C -0.591 174.146 174.600 0.227 0.000 1.094 273 S CA -0.656 57.796 58.200 0.419 0.000 1.081 273 S CB 0.454 63.953 63.200 0.498 0.000 1.007 273 S HN 0.579 nan 8.310 nan 0.000 0.475 274 M N 2.633 122.363 119.600 0.217 0.000 2.622 274 M HA 0.714 5.193 4.480 -0.002 0.000 0.276 274 M C -1.520 174.871 176.300 0.153 0.000 1.265 274 M CA -0.773 54.617 55.300 0.150 0.000 0.850 274 M CB 2.141 34.822 32.600 0.134 0.000 1.720 274 M HN 0.462 nan 8.290 nan 0.000 0.465 275 E N 0.257 120.523 120.200 0.111 0.000 2.335 275 E HA 0.418 4.767 4.350 -0.002 0.000 0.280 275 E C -1.170 175.475 176.600 0.076 0.000 0.918 275 E CA -0.588 55.872 56.400 0.101 0.000 0.765 275 E CB 2.375 32.125 29.700 0.084 0.000 1.218 275 E HN 0.779 nan 8.360 nan 0.000 0.425 276 K N 1.431 121.881 120.400 0.084 0.000 2.083 276 K HA 0.529 4.848 4.320 -0.002 0.000 0.246 276 K C 0.085 176.713 176.600 0.046 0.000 1.160 276 K CA 0.621 56.946 56.287 0.063 0.000 1.060 276 K CB 0.352 32.899 32.500 0.079 0.000 1.417 276 K HN 0.657 nan 8.250 nan 0.000 0.329 277 G N -1.062 107.758 108.800 0.034 0.000 2.335 277 G HA2 0.456 4.415 3.960 -0.002 0.000 0.291 277 G HA3 0.456 4.415 3.960 -0.002 0.000 0.291 277 G C 0.452 175.363 174.900 0.019 0.000 1.261 277 G CA 0.251 45.367 45.100 0.027 0.000 0.871 277 G HN 0.913 nan 8.290 nan 0.000 0.491 278 G N -0.737 108.074 108.800 0.018 0.000 3.274 278 G HA2 0.197 4.156 3.960 -0.002 0.000 0.250 278 G HA3 0.197 4.156 3.960 -0.002 0.000 0.250 278 G C 0.370 175.279 174.900 0.016 0.000 1.024 278 G CA 0.153 45.260 45.100 0.012 0.000 0.840 278 G HN 0.517 nan 8.290 nan 0.000 0.522 279 N N 1.632 120.347 118.700 0.026 0.000 2.744 279 N HA 0.072 4.811 4.740 -0.002 0.000 0.290 279 N C 1.547 177.082 175.510 0.041 0.000 1.206 279 N CA -0.281 52.788 53.050 0.032 0.000 1.119 279 N CB 0.564 39.074 38.487 0.038 0.000 1.449 279 N HN 0.109 nan 8.380 nan 0.000 0.514 280 M N 2.276 121.892 119.600 0.027 0.000 2.279 280 M HA -0.099 4.380 4.480 -0.002 0.000 0.264 280 M C 1.793 178.130 176.300 0.062 0.000 1.062 280 M CA 1.561 56.877 55.300 0.027 0.000 1.099 280 M CB -0.044 32.548 32.600 -0.014 0.000 1.394 280 M HN 0.351 nan 8.290 nan 0.000 0.426 281 K N -0.291 120.143 120.400 0.057 0.000 2.097 281 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 281 K C 2.194 178.875 176.600 0.134 0.000 1.050 281 K CA 1.715 58.059 56.287 0.095 0.000 0.938 281 K CB -0.035 32.502 32.500 0.062 0.000 0.718 281 K HN 0.405 nan 8.250 nan 0.000 0.442 282 R N 0.930 121.488 120.500 0.097 0.000 2.066 282 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 282 R C 2.467 178.835 176.300 0.113 0.000 1.131 282 R CA 1.855 58.008 56.100 0.090 0.000 0.955 282 R CB -1.921 28.419 30.300 0.067 0.000 0.851 282 R HN 0.321 nan 8.270 nan 0.000 0.432 283 V N -2.087 117.904 119.914 0.128 0.000 2.332 283 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 283 V C 2.257 178.479 176.094 0.214 0.000 1.055 283 V CA 2.198 64.591 62.300 0.155 0.000 1.038 283 V CB -0.884 31.016 31.823 0.129 0.000 0.651 283 V HN 0.446 nan 8.190 nan 0.000 0.450 284 F N 2.567 122.554 119.950 0.062 0.000 2.234 284 F HA 0.094 4.620 4.527 -0.002 0.000 0.299 284 F C 2.549 178.442 175.800 0.156 0.000 1.087 284 F CA 1.953 60.011 58.000 0.097 0.000 1.340 284 F CB -0.750 38.262 39.000 0.020 0.000 1.031 284 F HN 0.388 nan 8.300 nan 0.000 0.500 285 E N 0.794 121.075 120.200 0.136 0.000 2.051 285 E HA -0.237 4.112 4.350 -0.002 0.000 0.192 285 E C 2.299 178.859 176.600 -0.067 0.000 0.991 285 E CA 1.544 57.958 56.400 0.023 0.000 0.799 285 E CB -0.893 28.841 29.700 0.058 0.000 0.748 285 E HN 0.517 nan 8.360 nan 0.000 0.449 286 R N -1.509 118.969 120.500 -0.036 0.000 2.075 286 R HA -0.011 4.328 4.340 -0.002 0.000 0.232 286 R C 2.260 178.420 176.300 -0.233 0.000 1.126 286 R CA 1.362 57.376 56.100 -0.143 0.000 0.963 286 R CB -0.508 29.745 30.300 -0.078 0.000 0.858 286 R HN 0.442 nan 8.270 nan 0.000 0.435 287 F N 1.021 120.852 119.950 -0.199 0.000 2.043 287 F HA -0.377 4.149 4.527 -0.002 0.000 0.297 287 F C 2.187 177.835 175.800 -0.252 0.000 1.118 287 F CA 2.022 59.940 58.000 -0.137 0.000 1.202 287 F CB -0.694 38.221 39.000 -0.142 0.000 0.965 287 F HN 0.099 nan 8.300 nan 0.000 0.482 288 C N 0.177 119.280 119.300 -0.328 0.000 2.440 288 C HA -0.075 4.384 4.460 -0.002 0.000 0.278 288 C C 2.805 177.622 174.990 -0.288 0.000 1.295 288 C CA 1.131 59.920 59.018 -0.380 0.000 1.738 288 C CB -1.365 26.153 27.740 -0.369 0.000 1.987 288 C HN 0.512 nan 8.230 nan 0.000 0.492 289 R N 0.885 121.227 120.500 -0.263 0.000 2.062 289 R HA -0.036 4.303 4.340 -0.002 0.000 0.229 289 R C 2.354 178.493 176.300 -0.268 0.000 1.128 289 R CA 1.658 57.627 56.100 -0.220 0.000 0.960 289 R CB -0.622 29.566 30.300 -0.186 0.000 0.855 289 R HN 0.545 nan 8.270 nan 0.000 0.432 290 G N 0.916 109.444 108.800 -0.454 0.000 2.421 290 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.216 290 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.216 290 G C 1.437 176.250 174.900 -0.144 0.000 1.171 290 G CA 0.545 45.353 45.100 -0.487 0.000 0.775 290 G HN 0.212 nan 8.290 nan 0.000 0.543 291 L N 0.848 121.954 121.223 -0.194 0.000 2.012 291 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 291 L C 3.020 179.841 176.870 -0.083 0.000 1.073 291 L CA 2.080 56.813 54.840 -0.179 0.000 0.748 291 L CB -0.279 41.522 42.059 -0.429 0.000 0.891 291 L HN 0.421 nan 8.230 nan 0.000 0.431 292 K N -0.978 119.355 120.400 -0.111 0.000 2.217 292 K HA -0.143 4.176 4.320 -0.002 0.000 0.202 292 K C 1.809 178.376 176.600 -0.055 0.000 1.051 292 K CA 0.968 57.218 56.287 -0.061 0.000 0.952 292 K CB -0.029 32.428 32.500 -0.072 0.000 0.736 292 K HN 0.160 nan 8.250 nan 0.000 0.453 293 E N 1.192 121.349 120.200 -0.072 0.000 2.051 293 E HA -0.077 4.272 4.350 -0.002 0.000 0.189 293 E C 2.230 178.797 176.600 -0.056 0.000 0.979 293 E CA 0.938 57.300 56.400 -0.063 0.000 0.803 293 E CB -0.307 29.353 29.700 -0.067 0.000 0.761 293 E HN 0.148 nan 8.360 nan 0.000 0.451 294 V N 1.716 121.606 119.914 -0.039 0.000 2.278 294 V HA -0.319 3.800 4.120 -0.002 0.000 0.251 294 V C 2.515 178.585 176.094 -0.039 0.000 1.062 294 V CA 2.431 64.712 62.300 -0.031 0.000 1.038 294 V CB -0.495 31.342 31.823 0.023 0.000 0.646 294 V HN 0.345 nan 8.190 nan 0.000 0.447 295 E N 0.078 120.280 120.200 0.003 0.000 2.017 295 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 295 E C 2.507 178.990 176.600 -0.194 0.000 0.997 295 E CA 1.663 57.962 56.400 -0.167 0.000 0.804 295 E CB -0.282 29.424 29.700 0.010 0.000 0.757 295 E HN 0.426 nan 8.360 nan 0.000 0.448 296 R N 0.188 120.624 120.500 -0.107 0.000 2.105 296 R HA -0.169 4.170 4.340 -0.002 0.000 0.239 296 R C 2.478 178.724 176.300 -0.088 0.000 1.135 296 R CA 1.443 57.489 56.100 -0.091 0.000 0.967 296 R CB -0.281 29.980 30.300 -0.065 0.000 0.861 296 R HN 0.283 nan 8.270 nan 0.000 0.442 297 L N 0.514 121.684 121.223 -0.089 0.000 1.994 297 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 297 L C 2.423 179.245 176.870 -0.080 0.000 1.071 297 L CA 1.267 56.060 54.840 -0.079 0.000 0.745 297 L CB -0.537 41.470 42.059 -0.086 0.000 0.892 297 L HN 0.309 nan 8.230 nan 0.000 0.431 298 I N -2.792 117.704 120.570 -0.123 0.000 2.546 298 I HA -0.203 3.966 4.170 -0.002 0.000 0.255 298 I C 2.348 178.451 176.117 -0.024 0.000 1.163 298 I CA 1.334 62.580 61.300 -0.090 0.000 1.457 298 I CB -0.759 37.120 38.000 -0.201 0.000 1.092 298 I HN 0.231 nan 8.210 nan 0.000 0.434 299 Q N 0.950 120.681 119.800 -0.115 0.000 2.230 299 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 299 Q C 2.207 178.173 176.000 -0.056 0.000 0.963 299 Q CA 1.218 56.963 55.803 -0.096 0.000 0.866 299 Q CB -0.032 28.623 28.738 -0.138 0.000 0.931 299 Q HN 0.767 nan 8.270 nan 0.000 0.452 300 E N 0.157 120.330 120.200 -0.044 0.000 2.208 300 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 300 E C 1.192 177.785 176.600 -0.013 0.000 0.988 300 E CA 0.546 56.927 56.400 -0.032 0.000 0.828 300 E CB 0.255 29.937 29.700 -0.030 0.000 0.763 300 E HN 0.233 nan 8.360 nan 0.000 0.478 301 R N -0.929 119.591 120.500 0.033 0.000 2.334 301 R HA 0.139 4.478 4.340 -0.002 0.000 0.220 301 R C 0.887 177.194 176.300 0.010 0.000 0.917 301 R CA 0.505 56.655 56.100 0.083 0.000 1.073 301 R CB 0.692 31.107 30.300 0.193 0.000 1.056 301 R HN 0.265 nan 8.270 nan 0.000 0.506 302 G N 0.332 109.092 108.800 -0.066 0.000 2.141 302 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.242 302 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.242 302 G C -0.437 174.269 174.900 -0.324 0.000 0.982 302 G CA -0.287 44.682 45.100 -0.218 0.000 0.662 302 G HN 0.270 nan 8.290 nan 0.000 0.527 303 W N 0.473 121.706 121.300 -0.110 0.000 2.448 303 W HA 0.732 5.391 4.660 -0.001 0.000 0.339 303 W C 0.597 177.018 176.519 -0.164 0.000 1.124 303 W CA -0.697 56.578 57.345 -0.117 0.000 1.262 303 W CB 0.947 30.330 29.460 -0.129 0.000 1.251 303 W HN 0.097 nan 8.180 nan 0.000 0.597 304 E N 0.893 121.174 120.200 0.136 0.000 2.277 304 E HA 0.390 4.739 4.350 -0.002 0.000 0.266 304 E C -1.200 175.482 176.600 0.137 0.000 0.901 304 E CA -1.122 55.302 56.400 0.040 0.000 0.782 304 E CB 1.707 31.459 29.700 0.087 0.000 1.228 304 E HN 0.055 nan 8.360 nan 0.000 0.424 305 F N 1.410 121.474 119.950 0.191 0.000 2.418 305 F HA 0.235 4.760 4.527 -0.002 0.000 0.341 305 F C 0.837 176.814 175.800 0.295 0.000 1.120 305 F CA -0.411 57.729 58.000 0.234 0.000 1.232 305 F CB 0.433 39.593 39.000 0.267 0.000 1.175 305 F HN 0.247 nan 8.300 nan 0.000 0.569 306 M N 2.854 122.755 119.600 0.502 0.000 2.227 306 M HA 0.131 4.610 4.480 -0.002 0.000 0.349 306 M C -1.031 175.528 176.300 0.431 0.000 1.443 306 M CA 0.565 56.082 55.300 0.362 0.000 1.110 306 M CB 0.326 33.069 32.600 0.237 0.000 1.773 306 M HN 0.711 nan 8.290 nan 0.000 0.463 307 W N 5.322 126.673 121.300 0.085 0.000 3.571 307 W HA 0.447 5.106 4.660 -0.002 0.000 0.294 307 W C -1.878 174.592 176.519 -0.083 0.000 1.257 307 W CA -0.563 56.740 57.345 -0.071 0.000 1.206 307 W CB 1.182 30.552 29.460 -0.151 0.000 1.325 307 W HN 0.742 nan 8.180 nan 0.000 0.546 308 N N 1.348 119.446 118.700 -1.003 0.000 2.525 308 N HA 0.276 5.015 4.740 -0.002 0.000 0.270 308 N C 0.202 174.682 175.510 -1.718 0.000 1.321 308 N CA -0.380 51.998 53.050 -1.121 0.000 0.797 308 N CB 1.408 39.626 38.487 -0.448 0.000 1.529 308 N HN 0.588 nan 8.380 nan 0.000 0.491 309 E N -0.289 119.213 120.200 -1.163 0.000 2.338 309 E HA -0.106 4.243 4.350 -0.002 0.000 0.197 309 E C 0.720 177.123 176.600 -0.329 0.000 1.007 309 E CA 0.710 56.718 56.400 -0.653 0.000 0.849 309 E CB -0.049 29.555 29.700 -0.161 0.000 0.774 309 E HN 0.527 nan 8.360 nan 0.000 0.506 310 R N 0.274 120.585 120.500 -0.314 0.000 2.128 310 R HA 0.205 4.544 4.340 -0.002 0.000 0.211 310 R C 2.097 178.338 176.300 -0.100 0.000 1.067 310 R CA 0.512 56.546 56.100 -0.110 0.000 1.010 310 R CB 0.097 30.339 30.300 -0.098 0.000 0.922 310 R HN 0.220 nan 8.270 nan 0.000 0.457 311 L N 0.083 121.100 121.223 -0.344 0.000 2.616 311 L HA 0.248 4.587 4.340 -0.002 0.000 0.229 311 L C 1.129 177.641 176.870 -0.598 0.000 1.110 311 L CA 0.209 54.791 54.840 -0.431 0.000 0.884 311 L CB 0.027 41.775 42.059 -0.518 0.000 1.115 311 L HN 0.341 nan 8.230 nan 0.000 0.481 312 G N 0.182 108.549 108.800 -0.723 0.000 2.574 312 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.286 312 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.286 312 G C -0.427 174.039 174.900 -0.722 0.000 1.212 312 G CA -0.109 44.516 45.100 -0.791 0.000 0.979 312 G HN 0.101 nan 8.290 nan 0.000 0.557 313 Y N 0.750 120.964 120.300 -0.143 0.000 2.496 313 Y HA 0.492 5.041 4.550 -0.001 0.000 0.334 313 Y C 1.370 177.159 175.900 -0.185 0.000 1.080 313 Y CA -0.081 58.005 58.100 -0.024 0.000 1.355 313 Y CB 0.384 38.855 38.460 0.018 0.000 1.193 313 Y HN 0.430 nan 8.280 nan 0.000 0.523 314 I N 5.702 126.270 120.570 -0.003 0.000 2.416 314 I HA 0.186 4.355 4.170 -0.002 0.000 0.288 314 I C -0.147 175.960 176.117 -0.017 0.000 1.051 314 I CA 0.255 61.479 61.300 -0.127 0.000 1.375 314 I CB 0.216 38.153 38.000 -0.106 0.000 1.407 314 I HN 0.445 nan 8.210 nan 0.000 0.516 315 L N 4.445 125.655 121.223 -0.021 0.000 2.250 315 L HA 0.429 4.768 4.340 -0.002 0.000 0.252 315 L C 1.206 178.138 176.870 0.104 0.000 1.054 315 L CA -0.677 54.172 54.840 0.015 0.000 0.856 315 L CB 1.760 43.821 42.059 0.004 0.000 1.443 315 L HN 0.472 nan 8.230 nan 0.000 0.427 316 T N -1.055 113.526 114.554 0.044 0.000 2.674 316 T HA -0.154 4.195 4.350 -0.002 0.000 0.265 316 T C 0.517 175.300 174.700 0.138 0.000 1.039 316 T CA 1.054 63.183 62.100 0.049 0.000 1.150 316 T CB -0.104 68.769 68.868 0.009 0.000 0.864 316 T HN 0.509 nan 8.240 nan 0.000 0.427 317 C N 2.600 121.991 119.300 0.150 0.000 2.330 317 C HA 0.389 4.848 4.460 -0.002 0.000 0.344 317 C C -1.353 173.795 174.990 0.263 0.000 1.273 317 C CA -2.230 56.906 59.018 0.196 0.000 1.879 317 C CB 0.955 28.778 27.740 0.138 0.000 2.376 317 C HN 0.301 nan 8.230 nan 0.000 0.534 318 P HA -0.151 nan 4.420 nan 0.000 0.220 318 P C 1.562 179.105 177.300 0.405 0.000 1.144 318 P CA 2.015 65.359 63.100 0.407 0.000 0.800 318 P CB 0.028 32.029 31.700 0.501 0.000 0.772 319 S N -1.829 114.045 115.700 0.290 0.000 2.447 319 S HA -0.082 4.387 4.470 -0.002 0.000 0.233 319 S C 1.483 176.247 174.600 0.273 0.000 1.006 319 S CA 0.972 59.317 58.200 0.241 0.000 0.957 319 S CB -0.866 62.391 63.200 0.095 0.000 0.773 319 S HN 0.119 nan 8.310 nan 0.000 0.507 320 N N 0.961 119.760 118.700 0.165 0.000 2.251 320 N HA 0.392 5.131 4.740 -0.002 0.000 0.217 320 N C -0.101 175.400 175.510 -0.015 0.000 1.124 320 N CA -0.050 53.049 53.050 0.081 0.000 0.843 320 N CB 0.119 38.647 38.487 0.068 0.000 1.024 320 N HN 0.438 nan 8.380 nan 0.000 0.501 321 L N -0.684 120.483 121.223 -0.093 0.000 2.475 321 L HA 0.265 4.604 4.340 -0.002 0.000 0.250 321 L C 1.796 178.414 176.870 -0.421 0.000 1.224 321 L CA 0.433 55.099 54.840 -0.290 0.000 0.821 321 L CB 0.146 41.967 42.059 -0.397 0.000 1.141 321 L HN 0.287 nan 8.230 nan 0.000 0.494 322 G N 0.221 108.666 108.800 -0.593 0.000 4.026 322 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.309 322 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.309 322 G C 0.841 175.401 174.900 -0.566 0.000 1.411 322 G CA 0.773 45.231 45.100 -1.070 0.000 1.037 322 G HN 0.765 nan 8.290 nan 0.000 0.687 323 T N -1.203 113.236 114.554 -0.192 0.000 3.023 323 T HA 0.441 4.790 4.350 -0.002 0.000 0.249 323 T C 2.681 177.451 174.700 0.116 0.000 1.050 323 T CA 1.712 63.906 62.100 0.158 0.000 1.088 323 T CB 0.231 69.238 68.868 0.232 0.000 0.946 323 T HN 2.625 nan 8.240 nan 0.000 0.480 324 G N 1.625 110.443 108.800 0.029 0.000 2.212 324 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.267 324 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.267 324 G C -0.064 174.880 174.900 0.074 0.000 1.002 324 G CA 0.600 45.724 45.100 0.040 0.000 0.729 324 G HN 0.795 nan 8.290 nan 0.000 0.517 325 L N 0.043 121.321 121.223 0.093 0.000 2.292 325 L HA 0.688 5.027 4.340 -0.002 0.000 0.284 325 L C 0.562 177.451 176.870 0.032 0.000 1.065 325 L CA -0.813 54.081 54.840 0.089 0.000 0.806 325 L CB 0.622 42.755 42.059 0.124 0.000 1.175 325 L HN 0.129 nan 8.230 nan 0.000 0.431 326 R N 4.835 125.333 120.500 -0.004 0.000 2.371 326 R HA 0.540 4.879 4.340 -0.002 0.000 0.312 326 R C -0.967 175.291 176.300 -0.070 0.000 0.980 326 R CA -0.653 55.434 56.100 -0.022 0.000 0.867 326 R CB 1.701 31.999 30.300 -0.003 0.000 1.163 326 R HN 0.728 nan 8.270 nan 0.000 0.492 327 A N 1.924 124.697 122.820 -0.079 0.000 2.309 327 A HA 0.806 5.125 4.320 -0.002 0.000 0.298 327 A C 0.010 177.556 177.584 -0.065 0.000 1.165 327 A CA -0.308 51.670 52.037 -0.099 0.000 0.821 327 A CB 1.366 20.295 19.000 -0.120 0.000 1.102 327 A HN 0.786 nan 8.150 nan 0.000 0.500 328 G N -0.407 108.357 108.800 -0.060 0.000 2.649 328 G HA2 0.734 4.693 3.960 -0.002 0.000 0.290 328 G HA3 0.734 4.693 3.960 -0.002 0.000 0.290 328 G C -0.875 173.998 174.900 -0.045 0.000 1.426 328 G CA 0.166 45.237 45.100 -0.047 0.000 0.794 328 G HN 1.859 nan 8.290 nan 0.000 0.483 373 I N -0.713 119.862 120.570 0.009 0.000 3.526 373 I HA 0.167 4.336 4.170 -0.002 0.000 0.294 373 I C -0.701 175.441 176.117 0.041 0.000 1.229 373 I CA 0.329 61.640 61.300 0.018 0.000 1.408 373 I CB 0.153 38.159 38.000 0.010 0.000 1.127 373 I HN 0.375 nan 8.210 nan 0.000 0.439 374 D N 1.383 121.811 120.400 0.047 0.000 2.339 374 D HA 0.252 4.891 4.640 -0.002 0.000 0.245 374 D C 0.764 177.115 176.300 0.084 0.000 1.115 374 D CA -0.051 53.996 54.000 0.079 0.000 0.917 374 D CB 1.095 41.931 40.800 0.058 0.000 1.192 374 D HN 0.199 nan 8.370 nan 0.000 0.428 375 R N 0.580 121.142 120.500 0.103 0.000 2.716 375 R HA 0.319 4.658 4.340 -0.002 0.000 0.186 375 R C 0.322 176.570 176.300 -0.087 0.000 0.830 375 R CA -0.181 55.943 56.100 0.041 0.000 1.059 375 R CB 0.719 31.074 30.300 0.093 0.000 1.531 375 R HN 0.397 nan 8.270 nan 0.000 0.633 376 I N -0.441 119.981 120.570 -0.246 0.000 2.797 376 I HA 0.423 4.592 4.170 -0.002 0.000 0.307 376 I C 0.666 176.605 176.117 -0.297 0.000 1.033 376 I CA 0.533 61.553 61.300 -0.467 0.000 1.071 376 I CB 2.040 39.447 38.000 -0.989 0.000 1.255 376 I HN 0.497 nan 8.210 nan 0.000 0.445 377 G N 4.666 113.340 108.800 -0.209 0.000 2.336 377 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.233 377 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.233 377 G C 0.402 175.327 174.900 0.043 0.000 1.053 377 G CA -0.228 44.865 45.100 -0.011 0.000 0.625 377 G HN 0.573 nan 8.290 nan 0.000 0.511 378 R N 0.892 121.415 120.500 0.039 0.000 2.711 378 R HA 0.622 4.961 4.340 -0.002 0.000 0.284 378 R C 0.659 176.972 176.300 0.023 0.000 0.968 378 R CA 0.146 56.256 56.100 0.017 0.000 0.924 378 R CB 1.692 32.009 30.300 0.030 0.000 1.162 378 R HN 0.497 nan 8.270 nan 0.000 0.465 379 S N 0.663 116.349 115.700 -0.022 0.000 2.624 379 S HA 0.056 4.525 4.470 -0.002 0.000 0.263 379 S C 0.803 175.472 174.600 0.116 0.000 1.287 379 S CA -0.467 57.741 58.200 0.014 0.000 0.990 379 S CB 1.111 64.310 63.200 -0.001 0.000 0.950 379 S HN 0.573 nan 8.310 nan 0.000 0.561 380 E N 0.565 120.895 120.200 0.215 0.000 2.085 380 E HA -0.088 4.261 4.350 -0.002 0.000 0.194 380 E C 1.966 178.669 176.600 0.170 0.000 0.994 380 E CA 1.421 57.995 56.400 0.291 0.000 0.801 380 E CB -0.735 29.266 29.700 0.501 0.000 0.743 380 E HN 0.495 nan 8.360 nan 0.000 0.453 381 V N 1.129 121.138 119.914 0.158 0.000 2.343 381 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 381 V C 1.926 177.945 176.094 -0.125 0.000 1.051 381 V CA 2.076 64.341 62.300 -0.059 0.000 1.036 381 V CB -0.492 31.359 31.823 0.047 0.000 0.654 381 V HN 0.285 nan 8.190 nan 0.000 0.451 382 E N -0.105 120.072 120.200 -0.040 0.000 2.204 382 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 382 E C 2.135 178.702 176.600 -0.056 0.000 0.989 382 E CA 0.959 57.333 56.400 -0.043 0.000 0.824 382 E CB -0.113 29.579 29.700 -0.013 0.000 0.756 382 E HN 0.542 nan 8.360 nan 0.000 0.477 383 L N 0.047 121.239 121.223 -0.050 0.000 2.209 383 L HA -0.065 4.274 4.340 -0.002 0.000 0.207 383 L C 2.276 179.076 176.870 -0.116 0.000 1.094 383 L CA 0.304 55.112 54.840 -0.052 0.000 0.790 383 L CB -0.057 41.998 42.059 -0.008 0.000 0.932 383 L HN 0.018 nan 8.230 nan 0.000 0.447 384 V N -0.108 119.675 119.914 -0.219 0.000 2.379 384 V HA -0.260 3.859 4.120 -0.002 0.000 0.245 384 V C 3.063 179.008 176.094 -0.249 0.000 1.044 384 V CA 2.081 64.183 62.300 -0.331 0.000 1.036 384 V CB -0.973 30.391 31.823 -0.765 0.000 0.664 384 V HN 0.565 nan 8.190 nan 0.000 0.453 385 Q N -0.132 119.536 119.800 -0.221 0.000 2.061 385 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 385 Q C 2.142 178.087 176.000 -0.093 0.000 0.984 385 Q CA 2.377 58.096 55.803 -0.140 0.000 0.846 385 Q CB -0.879 27.795 28.738 -0.107 0.000 0.902 385 Q HN 0.687 nan 8.270 nan 0.000 0.421 386 I N -0.052 120.469 120.570 -0.082 0.000 2.151 386 I HA -0.253 3.916 4.170 -0.002 0.000 0.243 386 I C 2.476 178.560 176.117 -0.055 0.000 1.080 386 I CA 1.767 63.032 61.300 -0.058 0.000 1.339 386 I CB -0.151 37.821 38.000 -0.047 0.000 1.039 386 I HN 0.394 nan 8.210 nan 0.000 0.409 387 V N 0.794 120.666 119.914 -0.070 0.000 2.719 387 V HA -0.175 3.944 4.120 -0.002 0.000 0.252 387 V C 2.536 178.600 176.094 -0.050 0.000 1.065 387 V CA 1.715 63.980 62.300 -0.058 0.000 1.086 387 V CB 0.210 31.990 31.823 -0.072 0.000 0.700 387 V HN 0.394 nan 8.190 nan 0.000 0.467 388 I N -0.434 120.096 120.570 -0.067 0.000 2.252 388 I HA -0.175 3.994 4.170 -0.002 0.000 0.245 388 I C 2.210 178.317 176.117 -0.018 0.000 1.102 388 I CA 2.545 63.815 61.300 -0.049 0.000 1.385 388 I CB -1.228 36.731 38.000 -0.069 0.000 1.064 388 I HN 0.427 nan 8.210 nan 0.000 0.414 389 D N 0.990 121.379 120.400 -0.017 0.000 2.117 389 D HA -0.048 4.591 4.640 -0.002 0.000 0.198 389 D C 2.385 178.713 176.300 0.046 0.000 0.982 389 D CA 1.715 55.722 54.000 0.011 0.000 0.828 389 D CB -0.803 39.992 40.800 -0.009 0.000 0.967 389 D HN 0.555 nan 8.370 nan 0.000 0.464 390 G N 0.441 109.253 108.800 0.020 0.000 2.421 390 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.217 390 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.217 390 G C 1.799 176.743 174.900 0.074 0.000 1.143 390 G CA 0.340 45.465 45.100 0.041 0.000 0.784 390 G HN 0.208 nan 8.290 nan 0.000 0.541 391 V N 1.445 121.382 119.914 0.038 0.000 2.379 391 V HA -0.132 3.987 4.120 -0.002 0.000 0.245 391 V C 2.564 178.680 176.094 0.038 0.000 1.044 391 V CA 1.559 63.876 62.300 0.028 0.000 1.036 391 V CB -0.422 31.402 31.823 0.002 0.000 0.664 391 V HN 0.271 nan 8.190 nan 0.000 0.453 392 N N -1.072 117.652 118.700 0.041 0.000 2.205 392 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 392 N C 0.669 176.212 175.510 0.054 0.000 1.015 392 N CA 1.116 54.188 53.050 0.036 0.000 0.862 392 N CB -0.210 38.300 38.487 0.038 0.000 0.986 392 N HN 0.629 nan 8.380 nan 0.000 0.429 393 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 393 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 393 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 393 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 393 Y HN 0.000 nan 8.280 nan 0.000 0.758