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_A DATA FIRST_RESID 46 DATA SEQUENCE RLFPPSADYP DLRKHNNCMA ECLTPAIYAK LRNKVTPNGY TLDQCIQTGV DATA SEQUENCE DNPXXXXXXT VGMVAGDEES YEVFADLFDP VIKLRHNGYD PRVMKHTTDL DATA SEQUENCE DASKXXXXXX XXXXXXXXRV RTGRSIRGLS LPPACTRAER REVENVAITA DATA SEQUENCE LEGLKGDLAG RYYKLSEMTE QDQQRLIDDH FLFDKPVSPL LTCAGMARDW DATA SEQUENCE PDARGIWHNY DKTFLIWINE EDHTRVISMX XXXNMKRVFE RFCRGLKEVE DATA SEQUENCE RLIQERGWEF MWNERLGYIL TCPSNLGTGL RAGVHVRIPK LSKDPRFSKI DATA SEQUENCE LENLRLQKRG TGGVDTAAVA DVYDISNIDR IGRSEVELVQ IVIDG 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 0.000 176.317 176.300 0.028 0.000 0.893 46 R CA 0.000 56.126 56.100 0.043 0.000 0.921 46 R CB 0.000 30.341 30.300 0.069 0.000 0.687 47 L N -0.453 120.802 121.223 0.054 0.000 2.418 47 L HA 0.568 4.908 4.340 0.000 0.000 0.218 47 L C -0.156 176.542 176.870 -0.286 0.000 1.125 47 L CA 1.281 56.065 54.840 -0.093 0.000 0.835 47 L CB -0.250 41.770 42.059 -0.064 0.000 0.953 47 L HN 0.621 nan 8.230 nan 0.000 0.454 48 F N -1.233 118.731 119.950 0.023 0.000 2.664 48 F HA 0.531 5.058 4.527 -0.000 0.000 0.329 48 F C -1.954 173.867 175.800 0.034 0.000 1.090 48 F CA -2.342 55.675 58.000 0.027 0.000 0.978 48 F CB 0.196 39.215 39.000 0.032 0.000 1.378 48 F HN -0.303 nan 8.300 nan 0.000 0.495 49 P HA 0.128 nan 4.420 nan 0.000 0.268 49 P C -2.227 175.177 177.300 0.175 0.000 1.205 49 P CA -0.870 62.322 63.100 0.152 0.000 0.771 49 P CB 0.262 32.036 31.700 0.123 0.000 0.858 50 P HA -0.217 nan 4.420 nan 0.000 0.217 50 P C 1.308 178.789 177.300 0.302 0.000 1.158 50 P CA 1.830 65.039 63.100 0.183 0.000 0.887 50 P CB -0.241 31.522 31.700 0.105 0.000 0.792 51 S N -0.747 115.080 115.700 0.211 0.000 2.440 51 S HA -0.143 4.327 4.470 0.000 0.000 0.238 51 S C 1.969 176.642 174.600 0.122 0.000 1.010 51 S CA 1.192 59.491 58.200 0.166 0.000 0.972 51 S CB -0.944 62.289 63.200 0.054 0.000 0.774 51 S HN 0.196 nan 8.310 nan 0.000 0.501 52 A N 1.342 124.230 122.820 0.113 0.000 2.067 52 A HA -0.091 4.229 4.320 0.000 0.000 0.219 52 A C 1.579 179.146 177.584 -0.027 0.000 1.158 52 A CA 1.159 53.211 52.037 0.026 0.000 0.661 52 A CB -0.193 18.824 19.000 0.028 0.000 0.801 52 A HN 0.314 nan 8.150 nan 0.000 0.452 53 D N -2.124 118.316 120.400 0.067 0.000 2.340 53 D HA 0.082 4.722 4.640 0.000 0.000 0.217 53 D C -0.442 175.747 176.300 -0.185 0.000 1.081 53 D CA -0.149 53.865 54.000 0.023 0.000 0.842 53 D CB -0.072 40.851 40.800 0.204 0.000 0.934 53 D HN 0.483 nan 8.370 nan 0.000 0.511 54 Y N 3.594 123.675 120.300 -0.365 0.000 2.632 54 Y HA 0.083 4.633 4.550 -0.001 0.000 0.329 54 Y C -1.817 173.785 175.900 -0.498 0.000 1.174 54 Y CA -1.662 56.029 58.100 -0.681 0.000 1.469 54 Y CB 0.421 38.651 38.460 -0.382 0.000 1.242 54 Y HN -0.050 nan 8.280 nan 0.000 0.540 55 P HA 0.003 nan 4.420 nan 0.000 0.271 55 P C -1.004 175.995 177.300 -0.501 0.000 1.218 55 P CA -0.206 62.504 63.100 -0.650 0.000 0.780 55 P CB 0.807 32.105 31.700 -0.671 0.000 0.901 56 D N 2.464 122.679 120.400 -0.307 0.000 2.374 56 D HA 0.106 4.746 4.640 0.000 0.000 0.240 56 D C 0.326 176.418 176.300 -0.347 0.000 1.229 56 D CA -0.064 53.810 54.000 -0.210 0.000 0.895 56 D CB -0.279 40.458 40.800 -0.105 0.000 1.046 56 D HN 0.241 nan 8.370 nan 0.000 0.498 57 L N 3.602 124.599 121.223 -0.377 0.000 2.872 57 L HA 0.278 4.618 4.340 0.000 0.000 0.245 57 L C 1.004 177.813 176.870 -0.101 0.000 1.211 57 L CA -0.426 54.065 54.840 -0.582 0.000 1.013 57 L CB -0.015 41.764 42.059 -0.467 0.000 1.326 57 L HN 0.063 nan 8.230 nan 0.000 0.525 58 R N 0.367 120.878 120.500 0.019 0.000 2.570 58 R HA 0.048 4.388 4.340 0.000 0.000 0.277 58 R C 0.554 176.981 176.300 0.211 0.000 1.039 58 R CA -0.099 56.056 56.100 0.092 0.000 1.065 58 R CB 0.266 30.596 30.300 0.050 0.000 0.964 58 R HN -0.075 nan 8.270 nan 0.000 0.428 59 K N 0.481 120.954 120.400 0.123 0.000 3.117 59 K HA -0.164 4.156 4.320 0.000 0.000 0.269 59 K C -1.129 175.475 176.600 0.008 0.000 1.098 59 K CA 1.339 57.659 56.287 0.055 0.000 0.785 59 K CB -2.206 30.295 32.500 0.001 0.000 1.242 59 K HN 0.685 nan 8.250 nan 0.000 0.491 60 H N 0.003 119.053 119.070 -0.033 0.000 2.551 60 H HA 0.511 5.067 4.556 0.001 0.000 0.321 60 H C 0.229 175.539 175.328 -0.030 0.000 1.028 60 H CA -1.028 54.997 56.048 -0.038 0.000 1.215 60 H CB 1.302 31.032 29.762 -0.054 0.000 1.414 60 H HN 0.234 nan 8.280 nan 0.000 0.480 61 N N 3.198 121.915 118.700 0.029 0.000 3.228 61 N HA 0.052 4.792 4.740 0.000 0.000 0.289 61 N C -1.314 174.205 175.510 0.016 0.000 1.419 61 N CA -0.662 52.398 53.050 0.016 0.000 1.088 61 N CB -0.283 38.199 38.487 -0.008 0.000 1.357 61 N HN 0.753 nan 8.380 nan 0.000 0.504 62 N N -1.298 117.423 118.700 0.034 0.000 2.357 62 N HA 0.281 5.021 4.740 0.000 0.000 0.284 62 N C 0.423 175.943 175.510 0.017 0.000 1.236 62 N CA -0.822 52.241 53.050 0.023 0.000 0.774 62 N CB 0.619 39.123 38.487 0.028 0.000 1.534 62 N HN -0.092 nan 8.380 nan 0.000 0.478 63 C N -0.350 118.958 119.300 0.013 0.000 2.413 63 C HA -0.104 4.356 4.460 0.000 0.000 0.277 63 C C 2.548 177.541 174.990 0.005 0.000 1.265 63 C CA 0.510 59.537 59.018 0.015 0.000 1.752 63 C CB -1.079 26.676 27.740 0.024 0.000 1.998 63 C HN 0.796 nan 8.230 nan 0.000 0.489 64 M N 1.896 121.489 119.600 -0.012 0.000 2.086 64 M HA -0.118 4.362 4.480 0.000 0.000 0.261 64 M C 2.360 178.628 176.300 -0.053 0.000 1.067 64 M CA 2.528 57.799 55.300 -0.049 0.000 1.116 64 M CB -1.003 31.549 32.600 -0.081 0.000 1.348 64 M HN 0.339 nan 8.290 nan 0.000 0.407 65 A N -0.035 122.758 122.820 -0.045 0.000 2.015 65 A HA -0.154 4.166 4.320 0.000 0.000 0.219 65 A C 1.817 179.389 177.584 -0.020 0.000 1.163 65 A CA 1.645 53.646 52.037 -0.060 0.000 0.646 65 A CB -0.681 18.305 19.000 -0.022 0.000 0.806 65 A HN 0.740 nan 8.150 nan 0.000 0.448 66 E N -1.480 118.721 120.200 0.002 0.000 2.371 66 E HA -0.038 4.313 4.350 0.000 0.000 0.194 66 E C 1.310 177.921 176.600 0.019 0.000 1.012 66 E CA 0.669 57.078 56.400 0.014 0.000 0.860 66 E CB -0.078 29.633 29.700 0.018 0.000 0.811 66 E HN 0.690 nan 8.360 nan 0.000 0.502 67 C N 0.160 119.469 119.300 0.014 0.000 2.935 67 C HA 0.224 4.684 4.460 0.000 0.000 0.308 67 C C 0.772 175.782 174.990 0.034 0.000 1.263 67 C CA -0.803 58.231 59.018 0.026 0.000 1.738 67 C CB -0.316 27.440 27.740 0.027 0.000 2.237 67 C HN 0.286 nan 8.230 nan 0.000 0.600 68 L N 3.423 124.657 121.223 0.019 0.000 2.462 68 L HA 0.324 4.664 4.340 0.000 0.000 0.272 68 L C 0.569 177.520 176.870 0.135 0.000 1.166 68 L CA 1.269 56.139 54.840 0.051 0.000 0.880 68 L CB 0.271 42.307 42.059 -0.038 0.000 1.142 68 L HN 0.445 nan 8.230 nan 0.000 0.473 69 T N 2.156 116.817 114.554 0.179 0.000 2.924 69 T HA 0.560 4.910 4.350 0.000 0.000 0.291 69 T C -2.016 172.827 174.700 0.238 0.000 1.045 69 T CA -1.821 60.383 62.100 0.173 0.000 1.015 69 T CB 1.580 70.497 68.868 0.082 0.000 1.103 69 T HN 0.368 nan 8.240 nan 0.000 0.496 70 P HA -0.188 nan 4.420 nan 0.000 0.217 70 P C 1.752 179.084 177.300 0.055 0.000 1.162 70 P CA 2.199 65.191 63.100 -0.179 0.000 0.901 70 P CB -0.310 31.199 31.700 -0.318 0.000 0.793 71 A N -1.022 121.820 122.820 0.037 0.000 1.892 71 A HA -0.226 4.095 4.320 0.000 0.000 0.218 71 A C 2.242 179.878 177.584 0.086 0.000 1.188 71 A CA 1.936 54.004 52.037 0.052 0.000 0.631 71 A CB -1.686 17.334 19.000 0.033 0.000 0.822 71 A HN 0.145 nan 8.150 nan 0.000 0.447 72 I N -2.519 118.120 120.570 0.115 0.000 2.286 72 I HA -0.208 3.962 4.170 0.000 0.000 0.245 72 I C 2.447 178.641 176.117 0.128 0.000 1.104 72 I CA 1.494 62.861 61.300 0.111 0.000 1.397 72 I CB -0.336 37.728 38.000 0.107 0.000 1.072 72 I HN 0.519 nan 8.210 nan 0.000 0.417 73 Y N 1.571 121.938 120.300 0.111 0.000 2.200 73 Y HA -0.222 4.330 4.550 0.003 0.000 0.290 73 Y C 2.520 178.476 175.900 0.093 0.000 1.137 73 Y CA 1.442 59.609 58.100 0.112 0.000 1.163 73 Y CB -0.245 38.370 38.460 0.258 0.000 0.988 73 Y HN 0.100 nan 8.280 nan 0.000 0.518 74 A N 0.303 123.218 122.820 0.158 0.000 1.930 74 A HA -0.183 4.137 4.320 0.000 0.000 0.217 74 A C 2.289 179.867 177.584 -0.010 0.000 1.175 74 A CA 1.753 53.832 52.037 0.069 0.000 0.627 74 A CB -0.707 18.349 19.000 0.094 0.000 0.815 74 A HN 0.484 nan 8.150 nan 0.000 0.443 75 K N -0.429 119.976 120.400 0.009 0.000 2.097 75 K HA -0.018 4.302 4.320 0.000 0.000 0.206 75 K C 1.422 178.021 176.600 -0.001 0.000 1.049 75 K CA 1.349 57.643 56.287 0.011 0.000 0.933 75 K CB -0.173 32.347 32.500 0.033 0.000 0.717 75 K HN 0.515 nan 8.250 nan 0.000 0.442 76 L N -0.402 120.800 121.223 -0.036 0.000 2.638 76 L HA 0.149 4.489 4.340 0.000 0.000 0.232 76 L C 2.385 179.213 176.870 -0.070 0.000 1.099 76 L CA -0.139 54.717 54.840 0.027 0.000 0.883 76 L CB -0.139 41.990 42.059 0.116 0.000 1.136 76 L HN 0.107 nan 8.230 nan 0.000 0.492 77 R N 1.160 121.470 120.500 -0.316 0.000 2.103 77 R HA -0.165 4.175 4.340 0.000 0.000 0.242 77 R C 1.379 177.597 176.300 -0.136 0.000 1.142 77 R CA 1.718 57.567 56.100 -0.418 0.000 0.960 77 R CB 0.046 30.011 30.300 -0.558 0.000 0.858 77 R HN 0.382 nan 8.270 nan 0.000 0.439 78 N N 0.379 119.047 118.700 -0.054 0.000 2.412 78 N HA -0.021 4.719 4.740 0.000 0.000 0.184 78 N C -0.353 175.185 175.510 0.046 0.000 1.101 78 N CA 0.529 53.580 53.050 0.002 0.000 0.881 78 N CB 0.233 38.723 38.487 0.005 0.000 0.969 78 N HN 0.012 nan 8.380 nan 0.000 0.459 79 K N 1.233 121.689 120.400 0.092 0.000 2.270 79 K HA 0.256 4.576 4.320 0.000 0.000 0.276 79 K C 0.270 176.982 176.600 0.187 0.000 1.023 79 K CA -0.318 56.031 56.287 0.103 0.000 0.955 79 K CB 1.290 33.829 32.500 0.065 0.000 0.975 79 K HN -0.096 nan 8.250 nan 0.000 0.471 80 V N -1.885 118.072 119.914 0.072 0.000 2.962 80 V HA 0.587 4.707 4.120 0.000 0.000 0.313 80 V C 0.216 176.307 176.094 -0.005 0.000 1.099 80 V CA -1.103 61.267 62.300 0.116 0.000 0.971 80 V CB 1.552 33.438 31.823 0.105 0.000 1.028 80 V HN 0.848 nan 8.190 nan 0.000 0.430 81 T N -0.413 114.174 114.554 0.055 0.000 2.849 81 T HA 0.476 4.826 4.350 0.000 0.000 0.284 81 T C -1.625 173.108 174.700 0.055 0.000 1.004 81 T CA -1.275 60.837 62.100 0.019 0.000 1.021 81 T CB 1.030 69.959 68.868 0.101 0.000 1.013 81 T HN 0.592 nan 8.240 nan 0.000 0.527 82 P HA -0.071 nan 4.420 nan 0.000 0.217 82 P C 1.000 178.340 177.300 0.065 0.000 1.148 82 P CA 0.971 64.097 63.100 0.043 0.000 0.828 82 P CB -0.029 31.691 31.700 0.035 0.000 0.783 83 N N -1.551 117.203 118.700 0.089 0.000 2.383 83 N HA 0.072 4.812 4.740 0.000 0.000 0.192 83 N C 1.195 176.788 175.510 0.139 0.000 1.141 83 N CA 1.038 54.152 53.050 0.106 0.000 0.851 83 N CB 0.145 38.697 38.487 0.108 0.000 0.976 83 N HN 0.164 nan 8.380 nan 0.000 0.465 84 G N 0.733 109.619 108.800 0.143 0.000 2.157 84 G HA2 -0.309 3.651 3.960 0.000 0.000 0.248 84 G HA3 -0.309 3.651 3.960 0.000 0.000 0.248 84 G C -0.192 174.829 174.900 0.202 0.000 0.979 84 G CA -0.225 44.962 45.100 0.144 0.000 0.650 84 G HN 0.435 nan 8.290 nan 0.000 0.529 85 Y N 2.757 123.136 120.300 0.131 0.000 2.359 85 Y HA 0.486 5.036 4.550 -0.001 0.000 0.330 85 Y C 1.214 177.292 175.900 0.296 0.000 1.143 85 Y CA 0.679 58.885 58.100 0.176 0.000 1.318 85 Y CB 0.885 39.458 38.460 0.188 0.000 1.234 85 Y HN 0.403 nan 8.280 nan 0.000 0.522 86 T N 2.908 117.301 114.554 -0.268 0.000 2.942 86 T HA 0.249 4.599 4.350 0.000 0.000 0.289 86 T C 0.669 174.972 174.700 -0.662 0.000 1.044 86 T CA -0.896 61.105 62.100 -0.165 0.000 1.023 86 T CB 1.409 70.161 68.868 -0.193 0.000 1.123 86 T HN 0.643 nan 8.240 nan 0.000 0.512 87 L N 0.839 121.529 121.223 -0.889 0.000 2.012 87 L HA -0.018 4.322 4.340 0.000 0.000 0.210 87 L C 1.924 178.460 176.870 -0.556 0.000 1.073 87 L CA 2.087 56.286 54.840 -1.068 0.000 0.748 87 L CB -1.078 40.547 42.059 -0.724 0.000 0.891 87 L HN 0.757 nan 8.230 nan 0.000 0.431 88 D N -0.869 119.320 120.400 -0.352 0.000 2.149 88 D HA -0.215 4.425 4.640 0.000 0.000 0.198 88 D C 2.234 178.385 176.300 -0.249 0.000 0.990 88 D CA 1.323 55.201 54.000 -0.203 0.000 0.839 88 D CB -0.068 40.664 40.800 -0.113 0.000 0.948 88 D HN 0.543 nan 8.370 nan 0.000 0.460 89 Q N -0.408 119.159 119.800 -0.389 0.000 2.046 89 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 89 Q C 2.493 178.363 176.000 -0.216 0.000 0.975 89 Q CA 1.032 56.603 55.803 -0.386 0.000 0.836 89 Q CB -0.206 28.046 28.738 -0.809 0.000 0.896 89 Q HN 0.299 nan 8.270 nan 0.000 0.428 90 C N 0.983 120.107 119.300 -0.292 0.000 2.376 90 C HA -0.183 4.277 4.460 0.000 0.000 0.275 90 C C 2.533 177.458 174.990 -0.109 0.000 1.200 90 C CA 1.203 60.192 59.018 -0.047 0.000 1.756 90 C CB -1.055 26.526 27.740 -0.265 0.000 2.050 90 C HN 0.649 nan 8.230 nan 0.000 0.460 91 I N -0.812 119.640 120.570 -0.195 0.000 3.728 91 I HA 0.054 4.224 4.170 0.000 0.000 0.307 91 I C 2.217 178.268 176.117 -0.110 0.000 1.276 91 I CA 0.728 61.931 61.300 -0.162 0.000 1.285 91 I CB -0.665 37.221 38.000 -0.191 0.000 1.038 91 I HN 0.178 nan 8.210 nan 0.000 0.445 92 Q N 1.764 121.509 119.800 -0.092 0.000 2.112 92 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 92 Q C 2.290 178.270 176.000 -0.034 0.000 0.987 92 Q CA 2.982 58.746 55.803 -0.065 0.000 0.858 92 Q CB -0.767 27.942 28.738 -0.049 0.000 0.905 92 Q HN 0.544 nan 8.270 nan 0.000 0.420 93 T N -1.495 113.052 114.554 -0.012 0.000 2.788 93 T HA -0.086 4.264 4.350 0.000 0.000 0.268 93 T C 1.499 176.204 174.700 0.009 0.000 1.044 93 T CA 1.456 63.559 62.100 0.005 0.000 1.139 93 T CB -0.592 68.289 68.868 0.021 0.000 0.867 93 T HN 0.549 nan 8.240 nan 0.000 0.454 94 G N 0.042 108.841 108.800 -0.002 0.000 2.484 94 G HA2 -0.051 3.909 3.960 0.000 0.000 0.218 94 G HA3 -0.051 3.909 3.960 0.000 0.000 0.218 94 G C 1.606 176.543 174.900 0.062 0.000 1.130 94 G CA 0.804 45.915 45.100 0.019 0.000 0.784 94 G HN 0.497 nan 8.290 nan 0.000 0.543 95 V N 1.010 120.917 119.914 -0.012 0.000 2.407 95 V HA -0.059 4.061 4.120 0.000 0.000 0.245 95 V C 2.273 178.438 176.094 0.118 0.000 1.041 95 V CA 1.839 64.117 62.300 -0.036 0.000 1.040 95 V CB -0.156 31.589 31.823 -0.129 0.000 0.671 95 V HN 0.206 nan 8.190 nan 0.000 0.455 96 D N -0.055 120.377 120.400 0.053 0.000 2.289 96 D HA -0.003 4.637 4.640 0.000 0.000 0.207 96 D C 0.687 176.999 176.300 0.020 0.000 0.966 96 D CA 0.678 54.700 54.000 0.037 0.000 0.868 96 D CB -0.084 40.718 40.800 0.004 0.000 0.943 96 D HN 0.384 nan 8.370 nan 0.000 0.514 97 N N 2.008 120.723 118.700 0.025 0.000 2.800 97 N HA 0.191 4.931 4.740 0.000 0.000 0.240 97 N C -2.527 172.945 175.510 -0.063 0.000 1.096 97 N CA -0.960 52.074 53.050 -0.027 0.000 0.877 97 N CB 2.137 40.617 38.487 -0.012 0.000 1.138 97 N HN 0.078 nan 8.380 nan 0.000 0.509 106 V N 0.620 120.549 119.914 0.025 0.000 2.446 106 V HA 0.375 4.495 4.120 0.000 0.000 0.244 106 V C 2.499 178.612 176.094 0.031 0.000 1.039 106 V CA 1.707 64.031 62.300 0.039 0.000 1.045 106 V CB -1.117 30.753 31.823 0.080 0.000 0.681 106 V HN 1.936 nan 8.190 nan 0.000 0.459 107 G N 0.830 109.648 108.800 0.029 0.000 2.143 107 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 107 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 107 G C 0.099 174.992 174.900 -0.011 0.000 0.981 107 G CA 0.655 45.762 45.100 0.011 0.000 0.665 107 G HN 0.726 nan 8.290 nan 0.000 0.528 108 M N -1.710 117.899 119.600 0.015 0.000 2.534 108 M HA 0.780 5.260 4.480 0.000 0.000 0.280 108 M C -0.631 175.745 176.300 0.127 0.000 1.217 108 M CA -0.988 54.311 55.300 -0.002 0.000 0.893 108 M CB 2.559 35.053 32.600 -0.175 0.000 1.730 108 M HN 0.929 nan 8.290 nan 0.000 0.483 109 V N -0.806 119.208 119.914 0.167 0.000 3.040 109 V HA 1.039 5.159 4.120 0.000 0.000 0.312 109 V C -0.443 175.833 176.094 0.304 0.000 1.115 109 V CA -0.499 61.937 62.300 0.227 0.000 0.998 109 V CB 1.357 33.266 31.823 0.143 0.000 1.042 109 V HN 1.234 nan 8.190 nan 0.000 0.433 110 A N 1.658 124.541 122.820 0.104 0.000 2.310 110 A HA 0.763 5.083 4.320 0.000 0.000 0.299 110 A C 1.103 178.530 177.584 -0.261 0.000 1.147 110 A CA 0.088 52.044 52.037 -0.135 0.000 0.818 110 A CB 1.053 19.633 19.000 -0.700 0.000 1.096 110 A HN 1.841 nan 8.150 nan 0.000 0.495 111 G N 0.492 108.896 108.800 -0.661 0.000 2.887 111 G HA2 0.395 4.355 3.960 0.000 0.000 0.211 111 G HA3 0.395 4.355 3.960 0.000 0.000 0.211 111 G C -0.106 174.495 174.900 -0.498 0.000 1.152 111 G CA 0.810 45.200 45.100 -1.183 0.000 0.769 111 G HN 0.888 nan 8.290 nan 0.000 0.541 112 D N -2.771 117.467 120.400 -0.270 0.000 2.692 112 D HA 0.142 4.782 4.640 0.000 0.000 0.290 112 D C 0.627 176.916 176.300 -0.018 0.000 1.281 112 D CA -0.719 53.231 54.000 -0.082 0.000 0.804 112 D CB 0.655 41.446 40.800 -0.015 0.000 1.331 112 D HN -0.098 nan 8.370 nan 0.000 0.432 113 E N -0.578 119.653 120.200 0.051 0.000 2.110 113 E HA -0.231 4.119 4.350 0.000 0.000 0.193 113 E C 0.900 177.552 176.600 0.087 0.000 0.988 113 E CA 1.410 57.871 56.400 0.101 0.000 0.804 113 E CB 0.115 29.873 29.700 0.098 0.000 0.745 113 E HN 0.464 nan 8.360 nan 0.000 0.458 114 E N 0.029 120.254 120.200 0.043 0.000 2.204 114 E HA -0.090 4.260 4.350 0.000 0.000 0.194 114 E C 2.015 178.600 176.600 -0.025 0.000 0.989 114 E CA 0.860 57.266 56.400 0.010 0.000 0.824 114 E CB -0.025 29.676 29.700 0.001 0.000 0.756 114 E HN 0.083 nan 8.360 nan 0.000 0.477 115 S N 0.084 115.785 115.700 0.001 0.000 2.374 115 S HA -0.209 4.261 4.470 0.000 0.000 0.227 115 S C 1.467 176.080 174.600 0.023 0.000 1.037 115 S CA 1.238 59.507 58.200 0.114 0.000 1.024 115 S CB -0.394 62.906 63.200 0.166 0.000 0.861 115 S HN 0.359 nan 8.310 nan 0.000 0.456 116 Y N 1.770 121.961 120.300 -0.182 0.000 2.352 116 Y HA -0.079 4.470 4.550 -0.002 0.000 0.292 116 Y C 2.348 178.223 175.900 -0.042 0.000 1.136 116 Y CA 0.897 58.808 58.100 -0.315 0.000 1.227 116 Y CB -0.329 37.892 38.460 -0.397 0.000 0.991 116 Y HN 0.379 nan 8.280 nan 0.000 0.545 117 E N -0.724 119.526 120.200 0.083 0.000 2.042 117 E HA -0.110 4.240 4.350 0.000 0.000 0.189 117 E C 2.261 178.852 176.600 -0.014 0.000 0.974 117 E CA 1.287 57.708 56.400 0.034 0.000 0.806 117 E CB -0.350 29.345 29.700 -0.008 0.000 0.769 117 E HN 0.129 nan 8.360 nan 0.000 0.451 118 V N 0.716 120.533 119.914 -0.162 0.000 2.407 118 V HA -0.192 3.928 4.120 0.000 0.000 0.248 118 V C 1.062 176.931 176.094 -0.376 0.000 1.055 118 V CA 1.457 63.517 62.300 -0.399 0.000 1.049 118 V CB -0.328 31.024 31.823 -0.786 0.000 0.662 118 V HN 0.199 nan 8.190 nan 0.000 0.455 119 F N -0.249 119.821 119.950 0.200 0.000 2.772 119 F HA 0.583 5.113 4.527 0.005 0.000 0.302 119 F C 1.690 177.665 175.800 0.292 0.000 1.136 119 F CA -0.275 57.846 58.000 0.201 0.000 1.322 119 F CB -0.885 38.225 39.000 0.182 0.000 0.967 119 F HN -0.008 nan 8.300 nan 0.000 0.513 120 A N -0.072 122.959 122.820 0.351 0.000 1.940 120 A HA -0.210 4.110 4.320 0.000 0.000 0.219 120 A C 1.993 179.723 177.584 0.245 0.000 1.176 120 A CA 2.081 54.306 52.037 0.314 0.000 0.631 120 A CB -0.469 18.639 19.000 0.179 0.000 0.814 120 A HN 0.242 nan 8.150 nan 0.000 0.446 121 D N -1.096 119.413 120.400 0.181 0.000 2.309 121 D HA -0.070 4.570 4.640 0.000 0.000 0.212 121 D C 1.575 177.943 176.300 0.114 0.000 0.968 121 D CA 0.891 54.968 54.000 0.128 0.000 0.882 121 D CB 0.003 40.864 40.800 0.102 0.000 0.918 121 D HN 0.414 nan 8.370 nan 0.000 0.503 122 L N -1.348 119.943 121.223 0.113 0.000 2.362 122 L HA 0.178 4.518 4.340 0.000 0.000 0.204 122 L C 1.656 178.549 176.870 0.038 0.000 1.060 122 L CA 0.785 55.637 54.840 0.021 0.000 0.827 122 L CB -0.463 41.538 42.059 -0.097 0.000 1.027 122 L HN -0.193 nan 8.230 nan 0.000 0.474 123 F N 0.913 120.956 119.950 0.155 0.000 2.095 123 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 123 F C 2.265 178.177 175.800 0.186 0.000 1.104 123 F CA 1.833 59.951 58.000 0.196 0.000 1.232 123 F CB -0.689 38.485 39.000 0.290 0.000 0.987 123 F HN 0.177 nan 8.300 nan 0.000 0.475 124 D N 0.238 120.844 120.400 0.343 0.000 2.092 124 D HA -0.157 4.483 4.640 0.000 0.000 0.193 124 D C -0.362 176.039 176.300 0.168 0.000 0.994 124 D CA 1.826 55.958 54.000 0.220 0.000 0.828 124 D CB -2.022 38.867 40.800 0.149 0.000 0.963 124 D HN 0.209 nan 8.370 nan 0.000 0.450 125 P HA -0.056 nan 4.420 nan 0.000 0.218 125 P C 1.862 179.230 177.300 0.113 0.000 1.149 125 P CA 0.680 63.841 63.100 0.101 0.000 0.817 125 P CB 0.114 31.859 31.700 0.075 0.000 0.785 126 V N 0.330 120.324 119.914 0.132 0.000 2.343 126 V HA -0.216 3.904 4.120 0.000 0.000 0.247 126 V C 2.682 178.891 176.094 0.192 0.000 1.051 126 V CA 1.539 63.919 62.300 0.133 0.000 1.036 126 V CB -1.005 30.887 31.823 0.115 0.000 0.654 126 V HN -0.007 nan 8.190 nan 0.000 0.451 127 I N -0.201 120.534 120.570 0.275 0.000 2.179 127 I HA -0.277 3.893 4.170 0.000 0.000 0.242 127 I C 2.582 178.895 176.117 0.327 0.000 1.088 127 I CA 1.891 63.406 61.300 0.359 0.000 1.357 127 I CB -0.427 37.774 38.000 0.335 0.000 1.051 127 I HN 0.265 nan 8.210 nan 0.000 0.409 128 K N 0.942 121.476 120.400 0.222 0.000 2.032 128 K HA -0.259 4.061 4.320 0.000 0.000 0.209 128 K C 2.225 178.909 176.600 0.139 0.000 1.048 128 K CA 1.717 58.105 56.287 0.169 0.000 0.927 128 K CB -0.201 32.356 32.500 0.095 0.000 0.712 128 K HN 0.099 nan 8.250 nan 0.000 0.441 129 L N 1.385 122.671 121.223 0.105 0.000 2.046 129 L HA -0.143 4.197 4.340 0.000 0.000 0.208 129 L C 2.398 179.287 176.870 0.032 0.000 1.077 129 L CA 1.769 56.647 54.840 0.063 0.000 0.747 129 L CB -0.564 41.525 42.059 0.050 0.000 0.896 129 L HN 0.139 nan 8.230 nan 0.000 0.432 130 R N -1.046 119.461 120.500 0.011 0.000 2.115 130 R HA -0.065 4.275 4.340 0.000 0.000 0.226 130 R C 1.072 177.193 176.300 -0.299 0.000 1.100 130 R CA 1.473 57.479 56.100 -0.158 0.000 0.980 130 R CB -0.408 29.759 30.300 -0.221 0.000 0.875 130 R HN 0.541 nan 8.270 nan 0.000 0.445 131 H N 0.022 119.146 119.070 0.090 0.000 2.507 131 H HA 0.212 4.768 4.556 0.000 0.000 0.281 131 H C 0.024 175.418 175.328 0.109 0.000 1.160 131 H CA 0.405 56.507 56.048 0.090 0.000 0.981 131 H CB -0.699 29.122 29.762 0.097 0.000 1.665 131 H HN 0.452 nan 8.280 nan 0.000 0.554 132 N N 0.572 119.349 118.700 0.129 0.000 2.725 132 N HA -0.212 4.528 4.740 0.000 0.000 0.251 132 N C 1.479 177.063 175.510 0.124 0.000 1.031 132 N CA 1.232 54.344 53.050 0.104 0.000 0.720 132 N CB -2.356 36.185 38.487 0.091 0.000 0.930 132 N HN 0.783 nan 8.380 nan 0.000 0.543 133 G N -2.546 106.332 108.800 0.129 0.000 2.175 133 G HA2 -0.126 3.834 3.960 0.000 0.000 0.244 133 G HA3 -0.126 3.834 3.960 0.000 0.000 0.244 133 G C 0.088 175.055 174.900 0.112 0.000 0.982 133 G CA 0.700 45.860 45.100 0.100 0.000 0.641 133 G HN 2.269 nan 8.290 nan 0.000 0.527 134 Y N 2.449 122.802 120.300 0.087 0.000 2.677 134 Y HA 0.452 5.001 4.550 -0.000 0.000 0.335 134 Y C -0.029 175.906 175.900 0.058 0.000 1.162 134 Y CA 0.006 58.147 58.100 0.067 0.000 1.483 134 Y CB 0.705 39.203 38.460 0.062 0.000 1.209 134 Y HN 0.102 nan 8.280 nan 0.000 0.528 135 D N 9.550 129.612 120.400 -0.562 0.000 2.460 135 D HA 0.232 4.872 4.640 0.000 0.000 0.232 135 D C -1.906 174.108 176.300 -0.476 0.000 1.079 135 D CA -2.472 51.324 54.000 -0.339 0.000 0.864 135 D CB 1.656 42.347 40.800 -0.181 0.000 1.048 135 D HN 0.350 nan 8.370 nan 0.000 0.523 136 P HA -0.108 nan 4.420 nan 0.000 0.223 136 P C 1.017 178.259 177.300 -0.097 0.000 1.144 136 P CA 0.623 63.655 63.100 -0.113 0.000 0.783 136 P CB 0.532 32.265 31.700 0.054 0.000 0.771 137 R N -0.444 120.007 120.500 -0.082 0.000 2.115 137 R HA 0.037 4.377 4.340 0.000 0.000 0.226 137 R C 1.439 177.697 176.300 -0.070 0.000 1.100 137 R CA 1.022 57.092 56.100 -0.051 0.000 0.980 137 R CB -0.120 30.166 30.300 -0.023 0.000 0.875 137 R HN 0.139 nan 8.270 nan 0.000 0.445 138 V N -0.651 119.195 119.914 -0.113 0.000 3.337 138 V HA 0.260 4.380 4.120 0.000 0.000 0.307 138 V C 0.052 176.070 176.094 -0.127 0.000 1.505 138 V CA -0.014 62.227 62.300 -0.097 0.000 1.072 138 V CB 0.193 31.971 31.823 -0.076 0.000 0.929 138 V HN 0.097 nan 8.190 nan 0.000 0.455 139 M N 0.148 119.619 119.600 -0.214 0.000 2.662 139 M HA 0.579 5.059 4.480 0.000 0.000 0.310 139 M C -0.737 175.517 176.300 -0.076 0.000 1.204 139 M CA -0.388 54.783 55.300 -0.215 0.000 0.891 139 M CB 2.942 35.240 32.600 -0.503 0.000 1.732 139 M HN -0.067 nan 8.290 nan 0.000 0.467 140 K N 0.186 120.628 120.400 0.069 0.000 2.318 140 K HA 0.473 4.793 4.320 0.000 0.000 0.249 140 K C -1.433 175.337 176.600 0.283 0.000 0.942 140 K CA -0.878 55.493 56.287 0.141 0.000 0.808 140 K CB 2.178 34.714 32.500 0.061 0.000 1.189 140 K HN 0.607 nan 8.250 nan 0.000 0.428 141 H N 0.430 119.571 119.070 0.119 0.000 2.457 141 H HA 0.281 4.836 4.556 -0.000 0.000 0.335 141 H C -1.030 174.328 175.328 0.050 0.000 1.115 141 H CA -0.310 55.751 56.048 0.022 0.000 1.219 141 H CB 1.200 30.859 29.762 -0.172 0.000 1.471 141 H HN 0.588 nan 8.280 nan 0.000 0.491 142 T N 2.192 116.390 114.554 -0.593 0.000 2.823 142 T HA 0.405 4.755 4.350 0.000 0.000 0.279 142 T C -0.352 174.095 174.700 -0.421 0.000 0.998 142 T CA -1.011 60.907 62.100 -0.303 0.000 0.994 142 T CB 1.254 70.052 68.868 -0.115 0.000 0.960 142 T HN 0.573 nan 8.240 nan 0.000 0.448 143 T N 3.211 117.736 114.554 -0.048 0.000 2.799 143 T HA 0.509 4.859 4.350 0.000 0.000 0.286 143 T C -0.895 173.872 174.700 0.111 0.000 0.973 143 T CA -0.390 61.788 62.100 0.131 0.000 1.035 143 T CB 0.911 69.964 68.868 0.309 0.000 0.932 143 T HN 0.773 nan 8.240 nan 0.000 0.469 144 D N 2.978 123.465 120.400 0.145 0.000 2.386 144 D HA 0.264 4.904 4.640 0.000 0.000 0.247 144 D C -0.306 176.128 176.300 0.223 0.000 1.336 144 D CA -0.474 53.611 54.000 0.142 0.000 0.976 144 D CB 0.751 41.611 40.800 0.100 0.000 1.257 144 D HN 0.359 nan 8.370 nan 0.000 0.570 145 L N 2.453 123.789 121.223 0.189 0.000 3.062 145 L HA 0.264 4.605 4.340 0.000 0.000 0.255 145 L C 0.366 177.288 176.870 0.086 0.000 1.274 145 L CA -0.253 54.698 54.840 0.185 0.000 1.047 145 L CB 0.440 42.564 42.059 0.109 0.000 1.402 145 L HN 0.276 nan 8.230 nan 0.000 0.550 146 D N 1.064 121.541 120.400 0.128 0.000 2.374 146 D HA 0.156 4.796 4.640 0.000 0.000 0.240 146 D C 1.067 177.452 176.300 0.142 0.000 1.229 146 D CA 0.084 54.136 54.000 0.088 0.000 0.895 146 D CB 1.779 42.628 40.800 0.082 0.000 1.046 146 D HN 0.265 nan 8.370 nan 0.000 0.498 147 A N 2.952 125.794 122.820 0.037 0.000 2.070 147 A HA -0.137 4.183 4.320 0.000 0.000 0.220 147 A C 2.233 179.903 177.584 0.145 0.000 1.159 147 A CA 1.015 53.098 52.037 0.076 0.000 0.656 147 A CB -0.096 18.832 19.000 -0.121 0.000 0.800 147 A HN 0.556 nan 8.150 nan 0.000 0.453 148 S N 0.178 115.930 115.700 0.086 0.000 2.392 148 S HA -0.154 4.316 4.470 0.000 0.000 0.232 148 S C 1.126 175.779 174.600 0.088 0.000 1.041 148 S CA 1.421 59.664 58.200 0.072 0.000 1.026 148 S CB -0.194 63.035 63.200 0.048 0.000 0.845 148 S HN 0.701 nan 8.310 nan 0.000 0.465 165 V N 4.906 124.781 119.914 -0.064 0.000 2.409 165 V HA 0.615 4.735 4.120 0.000 0.000 0.291 165 V C -0.524 175.463 176.094 -0.179 0.000 1.020 165 V CA -0.720 61.441 62.300 -0.232 0.000 0.848 165 V CB 1.379 32.950 31.823 -0.421 0.000 0.990 165 V HN 0.824 nan 8.190 nan 0.000 0.430 166 R N 2.526 122.936 120.500 -0.151 0.000 2.854 166 R HA 0.937 5.277 4.340 0.000 0.000 0.271 166 R C -0.502 175.860 176.300 0.103 0.000 0.994 166 R CA -0.497 55.620 56.100 0.028 0.000 0.945 166 R CB 1.844 32.088 30.300 -0.094 0.000 1.194 166 R HN 0.570 nan 8.270 nan 0.000 0.476 167 T N -1.104 113.586 114.554 0.226 0.000 2.681 167 T HA 0.813 5.164 4.350 0.000 0.000 0.296 167 T C -1.206 173.495 174.700 0.002 0.000 1.157 167 T CA -0.397 61.784 62.100 0.135 0.000 1.025 167 T CB 1.395 70.409 68.868 0.244 0.000 1.441 167 T HN 0.946 nan 8.240 nan 0.000 0.504 168 G N 0.986 109.749 108.800 -0.062 0.000 2.619 168 G HA2 0.736 4.696 3.960 0.000 0.000 0.296 168 G HA3 0.736 4.696 3.960 0.000 0.000 0.296 168 G C -1.732 173.032 174.900 -0.227 0.000 1.334 168 G CA -0.617 44.421 45.100 -0.103 0.000 0.934 168 G HN 0.591 nan 8.290 nan 0.000 0.476 169 R N -0.094 120.252 120.500 -0.256 0.000 2.651 169 R HA 0.647 4.987 4.340 0.000 0.000 0.278 169 R C -1.094 175.116 176.300 -0.148 0.000 1.010 169 R CA -0.717 55.129 56.100 -0.423 0.000 0.896 169 R CB 2.063 31.742 30.300 -1.034 0.000 1.211 169 R HN 0.530 nan 8.270 nan 0.000 0.456 170 S N 2.358 118.040 115.700 -0.031 0.000 2.503 170 S HA 0.536 5.006 4.470 0.000 0.000 0.301 170 S C 0.055 174.914 174.600 0.432 0.000 1.087 170 S CA -0.790 57.477 58.200 0.112 0.000 1.042 170 S CB 1.431 64.564 63.200 -0.113 0.000 1.043 170 S HN 0.301 nan 8.310 nan 0.000 0.489 171 I N 2.881 123.849 120.570 0.663 0.000 2.325 171 I HA 0.277 4.447 4.170 0.000 0.000 0.291 171 I C 0.834 177.215 176.117 0.439 0.000 1.019 171 I CA -0.364 61.208 61.300 0.454 0.000 1.302 171 I CB 0.446 38.495 38.000 0.083 0.000 1.401 171 I HN 0.648 nan 8.210 nan 0.000 0.485 172 R N 4.142 124.891 120.500 0.415 0.000 2.590 172 R HA 0.376 4.716 4.340 0.000 0.000 0.274 172 R C 1.039 177.563 176.300 0.373 0.000 1.061 172 R CA 1.092 57.394 56.100 0.337 0.000 1.081 172 R CB 0.428 30.889 30.300 0.267 0.000 0.984 172 R HN 0.917 nan 8.270 nan 0.000 0.448 173 G N 2.914 111.880 108.800 0.276 0.000 2.232 173 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 173 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 173 G C -0.263 174.788 174.900 0.251 0.000 0.996 173 G CA 0.009 45.261 45.100 0.253 0.000 0.626 173 G HN 0.468 nan 8.290 nan 0.000 0.509 174 L N 1.740 123.124 121.223 0.270 0.000 2.346 174 L HA 0.654 4.994 4.340 0.000 0.000 0.276 174 L C 0.626 177.649 176.870 0.256 0.000 1.006 174 L CA -0.944 54.014 54.840 0.197 0.000 0.817 174 L CB 2.054 44.129 42.059 0.026 0.000 1.272 174 L HN 0.096 nan 8.230 nan 0.000 0.421 175 S N 2.192 117.998 115.700 0.177 0.000 2.573 175 S HA 0.320 4.790 4.470 0.000 0.000 0.277 175 S C 0.159 174.897 174.600 0.229 0.000 1.346 175 S CA -0.500 57.780 58.200 0.135 0.000 1.034 175 S CB 0.441 63.683 63.200 0.070 0.000 0.879 175 S HN 0.292 nan 8.310 nan 0.000 0.528 176 L N 2.934 124.177 121.223 0.033 0.000 2.466 176 L HA 0.188 4.528 4.340 0.000 0.000 0.257 176 L C -1.351 175.528 176.870 0.015 0.000 1.189 176 L CA -1.827 52.977 54.840 -0.060 0.000 0.813 176 L CB -0.088 41.878 42.059 -0.156 0.000 1.118 176 L HN 0.424 nan 8.230 nan 0.000 0.471 177 P HA -0.145 nan 4.420 nan 0.000 0.217 177 P C -1.586 175.740 177.300 0.042 0.000 1.148 177 P CA 1.441 64.577 63.100 0.061 0.000 0.834 177 P CB -0.709 31.023 31.700 0.053 0.000 0.783 178 P HA -0.042 nan 4.420 nan 0.000 0.223 178 P C 0.950 178.299 177.300 0.082 0.000 1.151 178 P CA 1.684 64.813 63.100 0.047 0.000 0.787 178 P CB -0.300 31.423 31.700 0.038 0.000 0.788 179 A N -1.421 121.393 122.820 -0.010 0.000 2.226 179 A HA 0.126 4.446 4.320 0.000 0.000 0.207 179 A C 0.927 178.558 177.584 0.077 0.000 1.293 179 A CA 0.008 52.081 52.037 0.060 0.000 0.968 179 A CB -0.941 17.995 19.000 -0.107 0.000 1.044 179 A HN 0.338 nan 8.150 nan 0.000 0.493 180 C N 2.345 121.683 119.300 0.063 0.000 2.597 180 C HA 0.477 4.937 4.460 0.000 0.000 0.412 180 C C 1.210 176.244 174.990 0.073 0.000 1.348 180 C CA -0.102 58.962 59.018 0.077 0.000 1.769 180 C CB -1.252 26.543 27.740 0.091 0.000 2.641 180 C HN 0.654 nan 8.230 nan 0.000 0.612 181 T N 1.222 115.816 114.554 0.066 0.000 2.754 181 T HA 0.292 4.642 4.350 0.000 0.000 0.286 181 T C 1.146 175.874 174.700 0.047 0.000 0.997 181 T CA -0.395 61.741 62.100 0.059 0.000 0.982 181 T CB 0.499 69.400 68.868 0.056 0.000 1.027 181 T HN 0.796 nan 8.240 nan 0.000 0.529 182 R N 0.247 120.773 120.500 0.042 0.000 2.105 182 R HA -0.082 4.258 4.340 0.000 0.000 0.239 182 R C 2.748 179.060 176.300 0.020 0.000 1.135 182 R CA 1.379 57.498 56.100 0.032 0.000 0.967 182 R CB -0.910 29.408 30.300 0.031 0.000 0.861 182 R HN 0.820 nan 8.270 nan 0.000 0.442 183 A N 1.210 124.044 122.820 0.023 0.000 1.873 183 A HA -0.190 4.130 4.320 0.000 0.000 0.215 183 A C 1.908 179.496 177.584 0.006 0.000 1.186 183 A CA 1.330 53.377 52.037 0.017 0.000 0.616 183 A CB -0.351 18.665 19.000 0.027 0.000 0.823 183 A HN 0.304 nan 8.150 nan 0.000 0.442 184 E N -0.862 119.346 120.200 0.014 0.000 2.085 184 E HA -0.223 4.127 4.350 0.000 0.000 0.194 184 E C 2.344 178.909 176.600 -0.058 0.000 0.994 184 E CA 1.245 57.643 56.400 -0.004 0.000 0.801 184 E CB -0.175 29.542 29.700 0.029 0.000 0.743 184 E HN 0.566 nan 8.360 nan 0.000 0.453 185 R N 0.958 121.440 120.500 -0.031 0.000 2.075 185 R HA -0.093 4.247 4.340 0.000 0.000 0.232 185 R C 2.243 178.500 176.300 -0.071 0.000 1.126 185 R CA 1.169 57.240 56.100 -0.047 0.000 0.963 185 R CB 0.039 30.343 30.300 0.007 0.000 0.858 185 R HN 0.017 nan 8.270 nan 0.000 0.435 186 R N 0.051 120.524 120.500 -0.045 0.000 2.096 186 R HA -0.168 4.172 4.340 0.000 0.000 0.235 186 R C 2.200 178.447 176.300 -0.089 0.000 1.127 186 R CA 1.724 57.796 56.100 -0.047 0.000 0.968 186 R CB -0.184 30.104 30.300 -0.020 0.000 0.861 186 R HN 0.244 nan 8.270 nan 0.000 0.440 187 E N 0.475 120.614 120.200 -0.102 0.000 2.072 187 E HA -0.129 4.221 4.350 0.000 0.000 0.191 187 E C 1.760 178.180 176.600 -0.300 0.000 0.985 187 E CA 1.152 57.462 56.400 -0.151 0.000 0.801 187 E CB -0.036 29.609 29.700 -0.091 0.000 0.750 187 E HN 0.040 nan 8.360 nan 0.000 0.452 188 V N 1.067 120.783 119.914 -0.331 0.000 2.332 188 V HA -0.267 3.853 4.120 0.000 0.000 0.248 188 V C 2.459 178.353 176.094 -0.334 0.000 1.055 188 V CA 2.292 64.328 62.300 -0.441 0.000 1.038 188 V CB -0.622 30.900 31.823 -0.501 0.000 0.651 188 V HN 0.432 nan 8.190 nan 0.000 0.450 189 E N 0.497 120.559 120.200 -0.229 0.000 2.051 189 E HA -0.307 4.043 4.350 0.000 0.000 0.192 189 E C 2.081 178.515 176.600 -0.277 0.000 0.991 189 E CA 1.798 58.071 56.400 -0.213 0.000 0.799 189 E CB -0.213 29.428 29.700 -0.099 0.000 0.748 189 E HN 0.657 nan 8.360 nan 0.000 0.449 190 N N -0.175 118.391 118.700 -0.222 0.000 2.069 190 N HA -0.168 4.572 4.740 0.000 0.000 0.191 190 N C 1.756 177.116 175.510 -0.250 0.000 1.031 190 N CA 1.824 54.756 53.050 -0.198 0.000 0.852 190 N CB -0.133 38.275 38.487 -0.131 0.000 1.018 190 N HN 0.051 nan 8.380 nan 0.000 0.423 191 V N 0.611 120.307 119.914 -0.364 0.000 2.343 191 V HA -0.171 3.949 4.120 0.000 0.000 0.247 191 V C 2.417 178.300 176.094 -0.353 0.000 1.051 191 V CA 1.797 63.817 62.300 -0.467 0.000 1.036 191 V CB -1.251 29.987 31.823 -0.975 0.000 0.654 191 V HN 0.504 nan 8.190 nan 0.000 0.451 192 A N 0.123 122.738 122.820 -0.342 0.000 1.865 192 A HA -0.220 4.100 4.320 0.000 0.000 0.217 192 A C 2.208 179.590 177.584 -0.338 0.000 1.191 192 A CA 2.205 54.059 52.037 -0.305 0.000 0.623 192 A CB -0.619 18.206 19.000 -0.290 0.000 0.826 192 A HN 0.471 nan 8.150 nan 0.000 0.444 193 I N -0.574 119.762 120.570 -0.390 0.000 2.127 193 I HA -0.278 3.892 4.170 0.000 0.000 0.241 193 I C 2.709 178.710 176.117 -0.194 0.000 1.075 193 I CA 1.960 63.049 61.300 -0.352 0.000 1.334 193 I CB -0.836 36.963 38.000 -0.335 0.000 1.040 193 I HN 0.314 nan 8.210 nan 0.000 0.405 194 T N 0.889 115.344 114.554 -0.165 0.000 2.597 194 T HA -0.282 4.068 4.350 0.000 0.000 0.267 194 T C 1.994 176.632 174.700 -0.103 0.000 1.053 194 T CA 1.869 63.907 62.100 -0.103 0.000 1.165 194 T CB -0.500 68.318 68.868 -0.083 0.000 0.863 194 T HN 0.524 nan 8.240 nan 0.000 0.427 195 A N 1.151 123.887 122.820 -0.141 0.000 1.858 195 A HA -0.001 4.319 4.320 0.000 0.000 0.216 195 A C 2.341 179.826 177.584 -0.165 0.000 1.190 195 A CA 1.359 53.315 52.037 -0.135 0.000 0.617 195 A CB -0.943 17.967 19.000 -0.149 0.000 0.827 195 A HN 0.503 nan 8.150 nan 0.000 0.443 196 L N -0.647 120.415 121.223 -0.267 0.000 2.265 196 L HA -0.195 4.145 4.340 0.000 0.000 0.215 196 L C 2.396 179.203 176.870 -0.104 0.000 1.117 196 L CA 1.310 55.902 54.840 -0.413 0.000 0.782 196 L CB -0.600 40.905 42.059 -0.924 0.000 0.914 196 L HN 0.491 nan 8.230 nan 0.000 0.441 197 E N 0.143 120.335 120.200 -0.014 0.000 2.204 197 E HA -0.152 4.198 4.350 0.000 0.000 0.195 197 E C 2.159 178.792 176.600 0.054 0.000 0.990 197 E CA 0.842 57.287 56.400 0.076 0.000 0.821 197 E CB -0.185 29.539 29.700 0.040 0.000 0.750 197 E HN 0.552 nan 8.360 nan 0.000 0.477 198 G N 0.701 109.502 108.800 0.003 0.000 2.679 198 G HA2 -0.074 3.886 3.960 0.000 0.000 0.212 198 G HA3 -0.074 3.886 3.960 0.000 0.000 0.212 198 G C 0.625 175.535 174.900 0.016 0.000 1.137 198 G CA -0.039 45.060 45.100 -0.000 0.000 0.787 198 G HN 0.037 nan 8.290 nan 0.000 0.534 199 L N 0.683 121.934 121.223 0.046 0.000 2.417 199 L HA 0.399 4.739 4.340 0.000 0.000 0.268 199 L C 0.499 177.446 176.870 0.130 0.000 1.158 199 L CA -0.173 54.721 54.840 0.089 0.000 0.819 199 L CB 1.100 43.257 42.059 0.164 0.000 1.112 199 L HN 0.256 nan 8.230 nan 0.000 0.458 200 K N 1.070 121.525 120.400 0.092 0.000 2.469 200 K HA 0.807 5.127 4.320 0.000 0.000 0.268 200 K C 0.103 176.739 176.600 0.059 0.000 1.027 200 K CA -0.384 55.948 56.287 0.075 0.000 0.893 200 K CB 1.629 34.153 32.500 0.040 0.000 1.460 200 K HN 0.626 nan 8.250 nan 0.000 0.449 201 G N 1.545 110.372 108.800 0.045 0.000 2.531 201 G HA2 -0.359 3.601 3.960 0.000 0.000 0.274 201 G HA3 -0.359 3.601 3.960 0.000 0.000 0.274 201 G C 0.327 175.257 174.900 0.052 0.000 1.159 201 G CA 0.739 45.859 45.100 0.032 0.000 0.969 201 G HN 0.975 nan 8.290 nan 0.000 0.554 202 D N 0.921 121.347 120.400 0.044 0.000 2.363 202 D HA 0.060 4.700 4.640 0.000 0.000 0.220 202 D C 2.228 178.593 176.300 0.108 0.000 0.994 202 D CA 1.052 55.093 54.000 0.067 0.000 0.890 202 D CB -0.123 40.706 40.800 0.048 0.000 0.906 202 D HN 0.503 nan 8.370 nan 0.000 0.530 203 L N 0.102 121.392 121.223 0.112 0.000 2.607 203 L HA 0.334 4.674 4.340 0.000 0.000 0.228 203 L C 1.123 178.233 176.870 0.400 0.000 1.123 203 L CA -0.388 54.592 54.840 0.233 0.000 0.890 203 L CB 0.029 42.119 42.059 0.052 0.000 1.103 203 L HN -0.041 nan 8.230 nan 0.000 0.468 204 A N 0.328 123.296 122.820 0.247 0.000 2.425 204 A HA 0.584 4.904 4.320 0.000 0.000 0.249 204 A C 0.519 178.214 177.584 0.185 0.000 1.084 204 A CA 0.604 52.789 52.037 0.247 0.000 0.781 204 A CB 0.218 19.296 19.000 0.130 0.000 1.019 204 A HN 0.295 nan 8.150 nan 0.000 0.490 205 G N 1.018 109.921 108.800 0.171 0.000 2.606 205 G HA2 0.612 4.572 3.960 0.000 0.000 0.300 205 G HA3 0.612 4.572 3.960 0.000 0.000 0.300 205 G C -1.278 173.436 174.900 -0.311 0.000 1.360 205 G CA -0.950 43.950 45.100 -0.334 0.000 0.783 205 G HN 0.802 nan 8.290 nan 0.000 0.484 206 R N -0.879 119.228 120.500 -0.654 0.000 2.686 206 R HA 0.438 4.778 4.340 0.000 0.000 0.286 206 R C -1.660 174.276 176.300 -0.606 0.000 0.969 206 R CA -0.815 54.989 56.100 -0.493 0.000 0.898 206 R CB 2.614 32.596 30.300 -0.529 0.000 1.183 206 R HN 0.536 nan 8.270 nan 0.000 0.456 207 Y N 2.128 122.236 120.300 -0.319 0.000 2.316 207 Y HA 0.278 4.828 4.550 0.000 0.000 0.331 207 Y C -1.205 174.439 175.900 -0.426 0.000 1.083 207 Y CA -0.730 57.313 58.100 -0.095 0.000 1.206 207 Y CB 0.612 39.156 38.460 0.140 0.000 1.195 207 Y HN 0.439 nan 8.280 nan 0.000 0.497 208 Y N 5.198 125.111 120.300 -0.644 0.000 2.345 208 Y HA 0.372 4.922 4.550 -0.000 0.000 0.331 208 Y C 0.011 175.427 175.900 -0.806 0.000 0.959 208 Y CA -1.153 56.606 58.100 -0.568 0.000 1.204 208 Y CB 1.043 39.308 38.460 -0.325 0.000 1.135 208 Y HN 0.394 nan 8.280 nan 0.000 0.477 209 K N 3.706 123.772 120.400 -0.556 0.000 2.412 209 K HA 0.114 4.434 4.320 0.000 0.000 0.281 209 K C 0.791 177.274 176.600 -0.196 0.000 1.027 209 K CA -0.092 55.991 56.287 -0.339 0.000 0.989 209 K CB 0.955 33.372 32.500 -0.138 0.000 0.935 209 K HN 0.796 nan 8.250 nan 0.000 0.475 210 L N 1.905 123.019 121.223 -0.183 0.000 2.141 210 L HA -0.197 4.143 4.340 0.000 0.000 0.209 210 L C 2.427 179.176 176.870 -0.201 0.000 1.094 210 L CA 1.397 56.114 54.840 -0.204 0.000 0.763 210 L CB -0.486 41.399 42.059 -0.290 0.000 0.908 210 L HN 0.772 nan 8.230 nan 0.000 0.437 211 S N -0.516 115.069 115.700 -0.192 0.000 2.399 211 S HA -0.202 4.268 4.470 0.000 0.000 0.231 211 S C 1.411 175.959 174.600 -0.087 0.000 1.022 211 S CA 1.049 59.163 58.200 -0.142 0.000 0.983 211 S CB -0.311 62.821 63.200 -0.114 0.000 0.803 211 S HN 0.533 nan 8.310 nan 0.000 0.480 212 E N 0.243 120.396 120.200 -0.078 0.000 2.463 212 E HA 0.308 4.658 4.350 0.000 0.000 0.193 212 E C 0.027 176.604 176.600 -0.037 0.000 1.041 212 E CA -0.197 56.174 56.400 -0.048 0.000 0.879 212 E CB 0.184 29.859 29.700 -0.043 0.000 0.997 212 E HN 0.563 nan 8.360 nan 0.000 0.478 213 M N 2.228 121.796 119.600 -0.054 0.000 2.205 213 M HA 0.155 4.635 4.480 0.000 0.000 0.344 213 M C 0.048 176.322 176.300 -0.044 0.000 1.085 213 M CA -0.518 54.754 55.300 -0.047 0.000 1.001 213 M CB 1.217 33.772 32.600 -0.075 0.000 1.626 213 M HN -0.049 nan 8.290 nan 0.000 0.442 214 T N 0.475 115.009 114.554 -0.033 0.000 2.903 214 T HA 0.055 4.405 4.350 0.000 0.000 0.314 214 T C 0.806 175.492 174.700 -0.024 0.000 1.078 214 T CA -0.187 61.899 62.100 -0.023 0.000 1.114 214 T CB 0.953 69.809 68.868 -0.020 0.000 0.987 214 T HN 0.829 nan 8.240 nan 0.000 0.548 215 E N 0.971 121.166 120.200 -0.008 0.000 2.085 215 E HA -0.232 4.119 4.350 0.000 0.000 0.194 215 E C 2.428 179.021 176.600 -0.012 0.000 0.994 215 E CA 2.183 58.585 56.400 0.003 0.000 0.801 215 E CB -0.332 29.377 29.700 0.015 0.000 0.743 215 E HN 0.928 nan 8.360 nan 0.000 0.453 216 Q N -0.185 119.604 119.800 -0.019 0.000 2.119 216 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 216 Q C 1.261 177.235 176.000 -0.043 0.000 0.972 216 Q CA 1.585 57.372 55.803 -0.027 0.000 0.847 216 Q CB -0.189 28.535 28.738 -0.023 0.000 0.903 216 Q HN 0.145 nan 8.270 nan 0.000 0.433 217 D N 1.095 121.464 120.400 -0.052 0.000 2.117 217 D HA -0.151 4.489 4.640 0.000 0.000 0.197 217 D C 2.046 178.289 176.300 -0.094 0.000 0.987 217 D CA 1.355 55.308 54.000 -0.079 0.000 0.829 217 D CB -0.154 40.591 40.800 -0.091 0.000 0.961 217 D HN 0.441 nan 8.370 nan 0.000 0.460 218 Q N -0.080 119.672 119.800 -0.081 0.000 2.050 218 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 218 Q C 2.147 178.098 176.000 -0.083 0.000 0.980 218 Q CA 1.262 57.011 55.803 -0.091 0.000 0.840 218 Q CB -0.106 28.607 28.738 -0.042 0.000 0.898 218 Q HN 0.139 nan 8.270 nan 0.000 0.424 219 Q N 0.507 120.274 119.800 -0.055 0.000 2.119 219 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 219 Q C 2.241 178.201 176.000 -0.067 0.000 0.972 219 Q CA 2.421 58.192 55.803 -0.053 0.000 0.847 219 Q CB -0.302 28.414 28.738 -0.036 0.000 0.903 219 Q HN 0.359 nan 8.270 nan 0.000 0.433 220 R N 0.579 121.041 120.500 -0.064 0.000 2.094 220 R HA -0.127 4.213 4.340 0.000 0.000 0.239 220 R C 2.342 178.609 176.300 -0.056 0.000 1.137 220 R CA 1.899 57.962 56.100 -0.062 0.000 0.943 220 R CB -1.812 28.451 30.300 -0.061 0.000 0.850 220 R HN 0.459 nan 8.270 nan 0.000 0.433 221 L N -0.079 121.112 121.223 -0.055 0.000 2.083 221 L HA -0.130 4.210 4.340 0.000 0.000 0.209 221 L C 2.795 179.650 176.870 -0.025 0.000 1.083 221 L CA 1.544 56.385 54.840 0.001 0.000 0.752 221 L CB -0.512 41.512 42.059 -0.059 0.000 0.899 221 L HN 0.361 nan 8.230 nan 0.000 0.433 222 I N -0.230 120.286 120.570 -0.089 0.000 2.142 222 I HA -0.297 3.873 4.170 0.000 0.000 0.240 222 I C 2.102 178.124 176.117 -0.158 0.000 1.078 222 I CA 1.292 62.533 61.300 -0.098 0.000 1.343 222 I CB -0.418 37.529 38.000 -0.088 0.000 1.046 222 I HN 0.229 nan 8.210 nan 0.000 0.405 223 D N 0.810 121.104 120.400 -0.176 0.000 2.182 223 D HA -0.179 4.461 4.640 0.000 0.000 0.201 223 D C 1.414 177.393 176.300 -0.534 0.000 0.986 223 D CA 1.234 55.075 54.000 -0.266 0.000 0.847 223 D CB -0.366 40.337 40.800 -0.160 0.000 0.942 223 D HN 0.335 nan 8.370 nan 0.000 0.467 224 D N -0.368 119.783 120.400 -0.416 0.000 2.328 224 D HA -0.037 4.604 4.640 0.000 0.000 0.226 224 D C 0.176 175.970 176.300 -0.844 0.000 1.066 224 D CA 0.143 53.824 54.000 -0.531 0.000 0.861 224 D CB 0.083 40.816 40.800 -0.112 0.000 0.912 224 D HN 0.342 nan 8.370 nan 0.000 0.521 225 H N -1.810 117.067 119.070 -0.323 0.000 3.109 225 H HA -0.190 4.366 4.556 0.000 0.000 0.245 225 H C 0.725 175.924 175.328 -0.216 0.000 1.187 225 H CA 0.547 56.436 56.048 -0.265 0.000 1.136 225 H CB -2.175 27.378 29.762 -0.348 0.000 1.243 225 H HN 0.346 nan 8.280 nan 0.000 0.328 226 F N -0.290 119.748 119.950 0.146 0.000 2.656 226 F HA 0.221 4.748 4.527 -0.000 0.000 0.291 226 F C 1.207 177.233 175.800 0.378 0.000 1.122 226 F CA -0.138 57.971 58.000 0.181 0.000 1.427 226 F CB 0.739 39.730 39.000 -0.014 0.000 1.125 226 F HN 0.012 nan 8.300 nan 0.000 0.583 227 L N -0.039 121.353 121.223 0.281 0.000 2.354 227 L HA 0.499 4.839 4.340 0.000 0.000 0.264 227 L C -0.551 176.013 176.870 -0.510 0.000 1.008 227 L CA -1.471 53.240 54.840 -0.214 0.000 0.819 227 L CB 0.938 42.773 42.059 -0.373 0.000 1.339 227 L HN 0.005 nan 8.230 nan 0.000 0.420 228 F N 0.178 119.503 119.950 -1.041 0.000 2.459 228 F HA 0.584 5.112 4.527 0.001 0.000 0.346 228 F C 0.752 176.366 175.800 -0.309 0.000 1.128 228 F CA -0.288 57.203 58.000 -0.847 0.000 1.268 228 F CB -1.105 37.284 39.000 -1.018 0.000 1.161 228 F HN 0.693 nan 8.300 nan 0.000 0.583 229 D N 0.986 121.402 120.400 0.027 0.000 2.360 229 D HA 0.489 5.129 4.640 0.000 0.000 0.242 229 D C 0.289 176.604 176.300 0.025 0.000 1.184 229 D CA -0.174 53.831 54.000 0.008 0.000 0.930 229 D CB 0.155 40.948 40.800 -0.011 0.000 1.161 229 D HN 1.072 nan 8.370 nan 0.000 0.447 230 K N 1.350 121.669 120.400 -0.135 0.000 2.489 230 K HA 0.385 4.705 4.320 0.000 0.000 0.278 230 K C -2.006 174.332 176.600 -0.436 0.000 1.000 230 K CA -0.454 55.517 56.287 -0.526 0.000 1.012 230 K CB -0.349 31.819 32.500 -0.553 0.000 0.903 230 K HN 0.620 nan 8.250 nan 0.000 0.485 231 P HA 0.105 nan 4.420 nan 0.000 0.244 231 P C 0.489 177.620 177.300 -0.282 0.000 1.769 231 P CA -0.098 62.796 63.100 -0.345 0.000 1.102 231 P CB -0.315 31.184 31.700 -0.335 0.000 1.937 232 V N -0.244 119.543 119.914 -0.212 0.000 3.590 232 V HA 0.099 4.219 4.120 0.000 0.000 0.265 232 V C 1.114 177.152 176.094 -0.093 0.000 1.239 232 V CA 0.105 62.316 62.300 -0.149 0.000 1.117 232 V CB -0.759 30.984 31.823 -0.133 0.000 0.818 232 V HN 0.337 nan 8.190 nan 0.000 0.451 233 S N 3.157 118.809 115.700 -0.080 0.000 2.596 233 S HA 0.126 4.596 4.470 0.000 0.000 0.298 233 S C -0.550 174.025 174.600 -0.043 0.000 1.255 233 S CA -0.261 57.910 58.200 -0.048 0.000 1.083 233 S CB 0.844 64.025 63.200 -0.032 0.000 0.837 233 S HN 0.504 nan 8.310 nan 0.000 0.499 234 P HA -0.079 nan 4.420 nan 0.000 0.222 234 P C 1.469 178.760 177.300 -0.015 0.000 1.147 234 P CA 0.427 63.511 63.100 -0.027 0.000 0.790 234 P CB 0.033 31.718 31.700 -0.026 0.000 0.780 235 L N -0.799 120.417 121.223 -0.011 0.000 2.043 235 L HA -0.167 4.173 4.340 0.000 0.000 0.212 235 L C 2.657 179.531 176.870 0.008 0.000 1.075 235 L CA 1.835 56.677 54.840 0.003 0.000 0.752 235 L CB -1.676 40.388 42.059 0.009 0.000 0.891 235 L HN -0.051 nan 8.230 nan 0.000 0.432 236 L N -1.777 119.443 121.223 -0.004 0.000 2.102 236 L HA -0.099 4.241 4.340 0.000 0.000 0.202 236 L C 2.534 179.401 176.870 -0.006 0.000 1.076 236 L CA 1.385 56.223 54.840 -0.004 0.000 0.761 236 L CB -1.191 40.851 42.059 -0.028 0.000 0.921 236 L HN 0.386 nan 8.230 nan 0.000 0.444 237 T N -2.700 111.841 114.554 -0.023 0.000 2.788 237 T HA -0.204 4.146 4.350 0.000 0.000 0.268 237 T C 1.890 176.592 174.700 0.003 0.000 1.044 237 T CA 1.396 63.486 62.100 -0.017 0.000 1.139 237 T CB -0.957 67.891 68.868 -0.033 0.000 0.867 237 T HN 0.331 nan 8.240 nan 0.000 0.454 238 C N 1.710 121.012 119.300 0.003 0.000 2.448 238 C HA 0.522 4.982 4.460 0.000 0.000 0.280 238 C C 3.128 178.133 174.990 0.025 0.000 1.398 238 C CA -0.022 59.001 59.018 0.009 0.000 1.774 238 C CB -1.563 26.178 27.740 0.002 0.000 1.888 238 C HN 0.754 nan 8.230 nan 0.000 0.519 239 A N -0.287 122.555 122.820 0.037 0.000 2.275 239 A HA 0.459 4.779 4.320 0.000 0.000 0.212 239 A C 1.733 179.369 177.584 0.086 0.000 1.201 239 A CA 1.004 53.081 52.037 0.066 0.000 0.843 239 A CB -0.655 18.385 19.000 0.067 0.000 0.873 239 A HN 1.105 nan 8.150 nan 0.000 0.492 240 G N -0.956 107.883 108.800 0.065 0.000 2.143 240 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 240 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 240 G C 0.633 175.577 174.900 0.072 0.000 0.991 240 G CA 0.598 45.743 45.100 0.076 0.000 0.689 240 G HN 0.435 nan 8.290 nan 0.000 0.522 241 M N -0.206 119.426 119.600 0.054 0.000 2.495 241 M HA 0.375 4.855 4.480 0.000 0.000 0.237 241 M C 2.145 178.479 176.300 0.055 0.000 1.131 241 M CA 1.072 56.402 55.300 0.051 0.000 1.032 241 M CB 0.461 33.080 32.600 0.032 0.000 1.513 241 M HN 0.473 nan 8.290 nan 0.000 0.488 242 A N 0.241 123.089 122.820 0.045 0.000 2.390 242 A HA 0.252 4.572 4.320 0.000 0.000 0.232 242 A C 0.543 178.209 177.584 0.136 0.000 1.233 242 A CA -0.389 51.675 52.037 0.046 0.000 0.907 242 A CB 0.072 19.036 19.000 -0.061 0.000 0.967 242 A HN 0.298 nan 8.150 nan 0.000 0.512 243 R N 1.497 122.069 120.500 0.119 0.000 2.522 243 R HA 0.206 4.546 4.340 0.000 0.000 0.284 243 R C -0.315 176.075 176.300 0.151 0.000 1.032 243 R CA 0.578 56.750 56.100 0.119 0.000 1.049 243 R CB 0.052 30.408 30.300 0.094 0.000 0.956 243 R HN 0.353 nan 8.270 nan 0.000 0.422 244 D N 0.048 120.533 120.400 0.142 0.000 3.028 244 D HA -0.233 4.407 4.640 0.000 0.000 0.207 244 D C -0.504 175.886 176.300 0.150 0.000 1.100 244 D CA 0.897 54.969 54.000 0.120 0.000 0.995 244 D CB -1.248 39.600 40.800 0.080 0.000 1.108 244 D HN 0.567 nan 8.370 nan 0.000 0.421 245 W N 3.063 124.381 121.300 0.029 0.000 2.223 245 W HA 0.222 4.881 4.660 -0.000 0.000 0.334 245 W C -1.267 175.276 176.519 0.040 0.000 1.334 245 W CA -0.469 56.897 57.345 0.035 0.000 1.246 245 W CB 0.531 30.009 29.460 0.030 0.000 1.184 245 W HN -0.092 nan 8.180 nan 0.000 0.563 246 P HA -0.006 nan 4.420 nan 0.000 0.248 246 P C -0.455 176.553 177.300 -0.487 0.000 1.708 246 P CA -0.040 62.331 63.100 -1.216 0.000 1.062 246 P CB -0.049 30.762 31.700 -1.482 0.000 1.562 247 D N 1.580 121.847 120.400 -0.221 0.000 2.472 247 D HA 0.094 4.734 4.640 0.000 0.000 0.248 247 D C 0.935 177.195 176.300 -0.066 0.000 1.174 247 D CA 1.039 54.979 54.000 -0.100 0.000 0.883 247 D CB 0.543 41.325 40.800 -0.030 0.000 1.149 247 D HN 0.228 nan 8.370 nan 0.000 0.488 248 A N 3.193 125.995 122.820 -0.030 0.000 2.979 248 A HA -0.280 4.040 4.320 0.000 0.000 0.260 248 A C 0.365 177.989 177.584 0.068 0.000 1.282 248 A CA 1.105 53.158 52.037 0.027 0.000 0.971 248 A CB -1.255 17.750 19.000 0.009 0.000 1.124 248 A HN 0.615 nan 8.150 nan 0.000 0.826 249 R N -0.502 120.008 120.500 0.017 0.000 2.428 249 R HA 0.692 5.032 4.340 0.000 0.000 0.294 249 R C 0.690 177.098 176.300 0.181 0.000 1.000 249 R CA 0.904 57.063 56.100 0.100 0.000 0.960 249 R CB 1.559 31.848 30.300 -0.018 0.000 1.076 249 R HN 1.144 nan 8.270 nan 0.000 0.475 250 G N 0.786 109.806 108.800 0.367 0.000 2.550 250 G HA2 0.454 4.415 3.960 0.000 0.000 0.293 250 G HA3 0.454 4.415 3.960 0.000 0.000 0.293 250 G C -1.741 173.400 174.900 0.402 0.000 1.402 250 G CA -0.635 44.575 45.100 0.182 0.000 0.784 250 G HN 0.528 nan 8.290 nan 0.000 0.482 251 I N -0.318 120.369 120.570 0.195 0.000 2.509 251 I HA 0.749 4.919 4.170 0.000 0.000 0.293 251 I C -1.447 174.968 176.117 0.497 0.000 1.020 251 I CA -1.334 60.217 61.300 0.419 0.000 1.088 251 I CB 1.874 40.029 38.000 0.257 0.000 1.267 251 I HN 0.699 nan 8.210 nan 0.000 0.430 252 W N 8.191 129.748 121.300 0.429 0.000 2.573 252 W HA 0.610 5.271 4.660 0.001 0.000 0.326 252 W C -1.342 175.341 176.519 0.274 0.000 1.049 252 W CA -0.034 57.507 57.345 0.327 0.000 1.220 252 W CB 0.889 30.536 29.460 0.311 0.000 1.373 252 W HN 0.661 nan 8.180 nan 0.000 0.507 253 H N 1.864 120.589 119.070 -0.574 0.000 3.042 253 H HA 0.435 4.991 4.556 0.000 0.000 0.346 253 H C -0.744 174.032 175.328 -0.920 0.000 1.294 253 H CA -1.276 54.401 56.048 -0.618 0.000 1.141 253 H CB 0.390 30.030 29.762 -0.203 0.000 1.872 253 H HN 0.443 nan 8.280 nan 0.000 0.541 254 N N 0.331 118.831 118.700 -0.334 0.000 2.408 254 N HA -0.021 4.719 4.740 0.000 0.000 0.260 254 N C 0.585 176.159 175.510 0.107 0.000 1.242 254 N CA -0.585 52.409 53.050 -0.094 0.000 0.959 254 N CB 0.295 38.839 38.487 0.095 0.000 1.201 254 N HN 0.763 nan 8.380 nan 0.000 0.511 255 Y N -0.267 120.035 120.300 0.004 0.000 2.224 255 Y HA -0.138 4.412 4.550 0.000 0.000 0.289 255 Y C 0.832 176.686 175.900 -0.077 0.000 1.146 255 Y CA 1.847 59.945 58.100 -0.003 0.000 1.182 255 Y CB -0.113 38.343 38.460 -0.007 0.000 0.983 255 Y HN 0.529 nan 8.280 nan 0.000 0.524 256 D N 0.475 120.846 120.400 -0.048 0.000 2.363 256 D HA -0.060 4.580 4.640 0.000 0.000 0.226 256 D C 0.342 176.484 176.300 -0.263 0.000 1.020 256 D CA 0.610 54.529 54.000 -0.136 0.000 0.892 256 D CB -0.089 40.727 40.800 0.026 0.000 0.900 256 D HN 0.214 nan 8.370 nan 0.000 0.531 257 K N -0.183 119.995 120.400 -0.370 0.000 3.077 257 K HA -0.174 4.146 4.320 0.000 0.000 0.264 257 K C 0.986 177.513 176.600 -0.123 0.000 1.008 257 K CA 1.060 57.026 56.287 -0.534 0.000 0.740 257 K CB -2.805 28.846 32.500 -1.414 0.000 1.273 257 K HN 0.428 nan 8.250 nan 0.000 0.477 258 T N -3.666 110.913 114.554 0.042 0.000 3.023 258 T HA 0.210 4.560 4.350 0.000 0.000 0.249 258 T C 0.290 175.177 174.700 0.311 0.000 1.050 258 T CA -0.116 62.085 62.100 0.168 0.000 1.088 258 T CB 0.112 69.067 68.868 0.146 0.000 0.946 258 T HN 0.162 nan 8.240 nan 0.000 0.480 259 F N 1.852 121.885 119.950 0.138 0.000 2.499 259 F HA 0.723 5.250 4.527 -0.000 0.000 0.333 259 F C -1.726 174.262 175.800 0.314 0.000 1.138 259 F CA -2.222 55.915 58.000 0.229 0.000 0.945 259 F CB 1.296 40.461 39.000 0.276 0.000 1.181 259 F HN -0.052 nan 8.300 nan 0.000 0.435 260 L N 6.270 127.468 121.223 -0.042 0.000 2.354 260 L HA 0.638 4.978 4.340 0.000 0.000 0.264 260 L C -0.859 175.972 176.870 -0.065 0.000 1.008 260 L CA -0.548 54.354 54.840 0.103 0.000 0.819 260 L CB 2.279 44.425 42.059 0.145 0.000 1.339 260 L HN 0.404 nan 8.230 nan 0.000 0.420 261 I N 0.862 121.595 120.570 0.271 0.000 2.468 261 I HA 0.266 4.436 4.170 0.000 0.000 0.285 261 I C -1.262 175.142 176.117 0.478 0.000 1.039 261 I CA -0.483 60.910 61.300 0.156 0.000 1.074 261 I CB 1.559 39.580 38.000 0.036 0.000 1.228 261 I HN 0.420 nan 8.210 nan 0.000 0.436 262 W N 6.946 128.404 121.300 0.264 0.000 2.272 262 W HA 0.498 5.158 4.660 -0.000 0.000 0.318 262 W C -0.149 176.539 176.519 0.282 0.000 1.255 262 W CA -0.862 56.721 57.345 0.397 0.000 1.200 262 W CB 0.514 30.250 29.460 0.461 0.000 1.170 262 W HN 0.234 nan 8.180 nan 0.000 0.549 263 I N 4.427 125.334 120.570 0.560 0.000 2.436 263 I HA 0.147 4.317 4.170 0.000 0.000 0.289 263 I C 0.204 176.450 176.117 0.214 0.000 1.010 263 I CA -0.623 60.872 61.300 0.324 0.000 1.098 263 I CB 1.233 39.408 38.000 0.291 0.000 1.266 263 I HN 0.406 nan 8.210 nan 0.000 0.434 264 N N 3.361 122.141 118.700 0.134 0.000 2.741 264 N HA -0.225 4.515 4.740 0.000 0.000 0.250 264 N C 0.680 176.188 175.510 -0.004 0.000 1.115 264 N CA 1.191 54.291 53.050 0.084 0.000 0.724 264 N CB -0.763 37.765 38.487 0.069 0.000 1.090 264 N HN 0.727 nan 8.380 nan 0.000 0.558 265 E N 0.955 121.076 120.200 -0.132 0.000 2.046 265 E HA 0.090 4.440 4.350 0.000 0.000 0.199 265 E C 1.227 177.755 176.600 -0.119 0.000 0.948 265 E CA 1.272 57.466 56.400 -0.343 0.000 0.876 265 E CB -0.070 28.917 29.700 -1.189 0.000 0.901 265 E HN 0.343 nan 8.360 nan 0.000 0.479 266 E N 0.352 120.523 120.200 -0.049 0.000 2.340 266 E HA 0.211 4.562 4.350 0.000 0.000 0.194 266 E C -0.337 176.288 176.600 0.042 0.000 0.996 266 E CA 0.502 56.918 56.400 0.026 0.000 0.869 266 E CB 0.463 30.218 29.700 0.093 0.000 0.835 266 E HN 0.130 nan 8.360 nan 0.000 0.493 267 D N -2.320 118.114 120.400 0.057 0.000 2.664 267 D HA 0.183 4.823 4.640 0.000 0.000 0.292 267 D C 0.479 176.846 176.300 0.112 0.000 1.214 267 D CA -0.570 53.450 54.000 0.033 0.000 0.932 267 D CB 0.546 41.355 40.800 0.014 0.000 1.420 267 D HN -0.038 nan 8.370 nan 0.000 0.471 268 H N -0.390 118.693 119.070 0.022 0.000 2.289 268 H HA -0.062 4.494 4.556 -0.000 0.000 0.296 268 H C 0.725 176.066 175.328 0.021 0.000 1.091 268 H CA 1.518 57.572 56.048 0.010 0.000 1.274 268 H CB 0.338 30.101 29.762 0.001 0.000 1.364 268 H HN 0.307 nan 8.280 nan 0.000 0.490 269 T N -1.199 113.441 114.554 0.144 0.000 2.909 269 T HA 0.533 4.883 4.350 0.000 0.000 0.299 269 T C -0.635 174.095 174.700 0.050 0.000 1.073 269 T CA -1.258 60.894 62.100 0.086 0.000 0.999 269 T CB 3.066 71.937 68.868 0.005 0.000 1.098 269 T HN 0.016 nan 8.240 nan 0.000 0.477 270 R N 1.930 122.482 120.500 0.087 0.000 2.409 270 R HA 0.543 4.883 4.340 0.000 0.000 0.313 270 R C -1.161 175.054 176.300 -0.142 0.000 0.953 270 R CA -0.730 55.364 56.100 -0.011 0.000 0.849 270 R CB 1.859 32.189 30.300 0.050 0.000 1.171 270 R HN 0.646 nan 8.270 nan 0.000 0.458 271 V N 6.120 125.935 119.914 -0.165 0.000 2.348 271 V HA 0.430 4.550 4.120 0.000 0.000 0.270 271 V C 0.466 176.476 176.094 -0.140 0.000 1.037 271 V CA -0.404 61.743 62.300 -0.255 0.000 0.872 271 V CB 1.046 32.704 31.823 -0.275 0.000 1.002 271 V HN 0.534 nan 8.190 nan 0.000 0.464 272 I N 3.802 124.197 120.570 -0.291 0.000 2.433 272 I HA 0.479 4.649 4.170 0.000 0.000 0.292 272 I C 0.028 176.168 176.117 0.039 0.000 1.001 272 I CA -0.132 61.093 61.300 -0.126 0.000 1.119 272 I CB 2.159 39.964 38.000 -0.324 0.000 1.289 272 I HN 0.541 nan 8.210 nan 0.000 0.438 273 S N 7.901 123.766 115.700 0.275 0.000 2.552 273 S HA 0.882 5.352 4.470 0.000 0.000 0.314 273 S C -0.558 174.162 174.600 0.201 0.000 1.099 273 S CA -0.565 57.855 58.200 0.367 0.000 1.070 273 S CB 0.586 64.098 63.200 0.520 0.000 0.998 273 S HN 0.635 nan 8.310 nan 0.000 0.474 280 M N 1.395 121.021 119.600 0.043 0.000 2.446 280 M HA 0.099 4.579 4.480 0.000 0.000 0.263 280 M C 1.282 177.646 176.300 0.107 0.000 1.066 280 M CA 1.637 56.969 55.300 0.053 0.000 1.087 280 M CB 0.131 32.734 32.600 0.004 0.000 1.406 280 M HN 0.316 nan 8.290 nan 0.000 0.459 281 K N -0.931 119.526 120.400 0.096 0.000 2.062 281 K HA -0.140 4.180 4.320 0.000 0.000 0.205 281 K C 2.166 178.849 176.600 0.138 0.000 1.051 281 K CA 1.441 57.804 56.287 0.127 0.000 0.941 281 K CB -0.180 32.371 32.500 0.085 0.000 0.719 281 K HN 0.389 nan 8.250 nan 0.000 0.440 282 R N 1.124 121.686 120.500 0.103 0.000 2.080 282 R HA -0.038 4.302 4.340 0.000 0.000 0.222 282 R C 2.138 178.506 176.300 0.113 0.000 1.107 282 R CA 0.612 56.765 56.100 0.088 0.000 0.980 282 R CB -0.186 30.154 30.300 0.066 0.000 0.879 282 R HN -0.119 nan 8.270 nan 0.000 0.439 283 V N 1.045 121.037 119.914 0.131 0.000 2.282 283 V HA -0.276 3.844 4.120 0.000 0.000 0.249 283 V C 2.089 178.323 176.094 0.233 0.000 1.057 283 V CA 2.183 64.580 62.300 0.161 0.000 1.032 283 V CB -0.668 31.230 31.823 0.125 0.000 0.645 283 V HN 0.365 nan 8.190 nan 0.000 0.447 284 F N 1.546 121.537 119.950 0.069 0.000 2.259 284 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 284 F C 2.342 178.244 175.800 0.169 0.000 1.088 284 F CA 1.587 59.641 58.000 0.091 0.000 1.358 284 F CB -0.611 38.395 39.000 0.010 0.000 1.040 284 F HN 0.261 nan 8.300 nan 0.000 0.505 285 E N 0.840 121.054 120.200 0.023 0.000 2.106 285 E HA -0.187 4.163 4.350 0.000 0.000 0.192 285 E C 2.300 178.836 176.600 -0.107 0.000 0.984 285 E CA 1.305 57.649 56.400 -0.094 0.000 0.806 285 E CB -0.887 28.811 29.700 -0.004 0.000 0.750 285 E HN 0.513 nan 8.360 nan 0.000 0.458 286 R N -1.450 119.035 120.500 -0.026 0.000 2.092 286 R HA -0.012 4.328 4.340 0.000 0.000 0.231 286 R C 2.219 178.454 176.300 -0.109 0.000 1.119 286 R CA 1.424 57.480 56.100 -0.073 0.000 0.970 286 R CB -0.482 29.828 30.300 0.017 0.000 0.864 286 R HN 0.466 nan 8.270 nan 0.000 0.440 287 F N 0.763 120.668 119.950 -0.075 0.000 2.046 287 F HA -0.314 4.213 4.527 -0.000 0.000 0.297 287 F C 2.179 177.903 175.800 -0.126 0.000 1.123 287 F CA 1.869 59.889 58.000 0.034 0.000 1.199 287 F CB -0.632 38.401 39.000 0.055 0.000 0.972 287 F HN 0.063 nan 8.300 nan 0.000 0.474 288 C N 0.695 119.857 119.300 -0.231 0.000 2.425 288 C HA -0.127 4.333 4.460 0.000 0.000 0.277 288 C C 2.839 177.662 174.990 -0.279 0.000 1.280 288 C CA 1.385 60.206 59.018 -0.327 0.000 1.744 288 C CB -1.423 26.070 27.740 -0.412 0.000 1.989 288 C HN 0.560 nan 8.230 nan 0.000 0.491 289 R N 0.951 121.293 120.500 -0.263 0.000 2.062 289 R HA -0.020 4.320 4.340 0.000 0.000 0.226 289 R C 2.338 178.452 176.300 -0.309 0.000 1.125 289 R CA 1.750 57.708 56.100 -0.236 0.000 0.966 289 R CB -0.713 29.466 30.300 -0.201 0.000 0.861 289 R HN 0.489 nan 8.270 nan 0.000 0.433 290 G N 1.581 110.072 108.800 -0.514 0.000 2.459 290 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 290 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 290 G C 1.301 176.062 174.900 -0.232 0.000 1.183 290 G CA 0.795 45.415 45.100 -0.800 0.000 0.776 290 G HN 0.304 nan 8.290 nan 0.000 0.552 291 L N 1.075 122.184 121.223 -0.190 0.000 2.042 291 L HA -0.021 4.319 4.340 0.000 0.000 0.210 291 L C 2.880 179.674 176.870 -0.126 0.000 1.076 291 L CA 2.652 57.372 54.840 -0.199 0.000 0.749 291 L CB -0.657 41.064 42.059 -0.563 0.000 0.893 291 L HN 0.225 nan 8.230 nan 0.000 0.432 292 K N -1.232 119.080 120.400 -0.147 0.000 2.217 292 K HA -0.075 4.245 4.320 0.000 0.000 0.202 292 K C 2.049 178.609 176.600 -0.068 0.000 1.051 292 K CA 1.160 57.397 56.287 -0.083 0.000 0.952 292 K CB -0.276 32.169 32.500 -0.091 0.000 0.736 292 K HN 0.514 nan 8.250 nan 0.000 0.453 293 E N 0.330 120.473 120.200 -0.094 0.000 2.046 293 E HA -0.021 4.329 4.350 0.000 0.000 0.190 293 E C 2.146 178.711 176.600 -0.058 0.000 0.982 293 E CA 1.356 57.708 56.400 -0.080 0.000 0.800 293 E CB -0.594 29.046 29.700 -0.100 0.000 0.756 293 E HN 0.285 nan 8.360 nan 0.000 0.449 294 V N 1.632 121.523 119.914 -0.039 0.000 2.324 294 V HA -0.299 3.821 4.120 0.000 0.000 0.250 294 V C 2.554 178.663 176.094 0.025 0.000 1.060 294 V CA 2.393 64.682 62.300 -0.020 0.000 1.042 294 V CB -0.695 31.135 31.823 0.012 0.000 0.650 294 V HN 0.304 nan 8.190 nan 0.000 0.450 295 E N -0.091 120.156 120.200 0.079 0.000 2.031 295 E HA -0.267 4.083 4.350 0.000 0.000 0.193 295 E C 2.446 178.969 176.600 -0.128 0.000 0.994 295 E CA 1.777 58.196 56.400 0.031 0.000 0.800 295 E CB -0.433 29.363 29.700 0.160 0.000 0.752 295 E HN 0.655 nan 8.360 nan 0.000 0.447 296 R N -0.480 119.975 120.500 -0.075 0.000 2.083 296 R HA -0.063 4.277 4.340 0.000 0.000 0.237 296 R C 2.797 179.047 176.300 -0.084 0.000 1.137 296 R CA 1.840 57.891 56.100 -0.082 0.000 0.951 296 R CB -0.529 29.733 30.300 -0.062 0.000 0.851 296 R HN 0.401 nan 8.270 nan 0.000 0.434 297 L N 0.214 121.391 121.223 -0.077 0.000 2.083 297 L HA -0.191 4.149 4.340 0.000 0.000 0.209 297 L C 2.397 179.222 176.870 -0.076 0.000 1.083 297 L CA 1.146 55.943 54.840 -0.072 0.000 0.752 297 L CB -0.275 41.737 42.059 -0.079 0.000 0.899 297 L HN 0.259 nan 8.230 nan 0.000 0.433 298 I N -0.744 119.759 120.570 -0.111 0.000 2.252 298 I HA -0.284 3.886 4.170 0.000 0.000 0.245 298 I C 2.536 178.611 176.117 -0.069 0.000 1.102 298 I CA 1.283 62.511 61.300 -0.120 0.000 1.385 298 I CB -0.123 37.727 38.000 -0.249 0.000 1.064 298 I HN 0.296 nan 8.210 nan 0.000 0.414 299 Q N 0.325 120.037 119.800 -0.146 0.000 2.230 299 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 299 Q C 2.375 178.339 176.000 -0.060 0.000 0.963 299 Q CA 1.466 57.201 55.803 -0.113 0.000 0.866 299 Q CB -0.265 28.380 28.738 -0.155 0.000 0.931 299 Q HN 0.632 nan 8.270 nan 0.000 0.452 300 E N 1.839 122.009 120.200 -0.050 0.000 2.147 300 E HA -0.220 4.130 4.350 0.000 0.000 0.199 300 E C 1.559 178.150 176.600 -0.015 0.000 1.005 300 E CA 1.538 57.917 56.400 -0.034 0.000 0.810 300 E CB -0.583 29.099 29.700 -0.030 0.000 0.736 300 E HN 0.346 nan 8.360 nan 0.000 0.460 301 R N -1.358 119.159 120.500 0.028 0.000 2.480 301 R HA 0.357 4.697 4.340 0.000 0.000 0.277 301 R C 1.258 177.546 176.300 -0.021 0.000 1.008 301 R CA 0.391 56.523 56.100 0.052 0.000 1.090 301 R CB 0.362 30.749 30.300 0.145 0.000 1.234 301 R HN 0.538 nan 8.270 nan 0.000 0.549 302 G N 0.208 108.961 108.800 -0.078 0.000 2.175 302 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 302 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 302 G C -0.388 174.332 174.900 -0.299 0.000 0.982 302 G CA -0.371 44.604 45.100 -0.209 0.000 0.641 302 G HN 0.299 nan 8.290 nan 0.000 0.527 303 W N 1.476 122.714 121.300 -0.103 0.000 2.315 303 W HA 0.653 5.314 4.660 0.001 0.000 0.316 303 W C 0.672 177.093 176.519 -0.163 0.000 1.211 303 W CA -0.615 56.666 57.345 -0.106 0.000 1.201 303 W CB 0.725 30.122 29.460 -0.105 0.000 1.184 303 W HN 0.116 nan 8.180 nan 0.000 0.544 304 E N 1.855 122.127 120.200 0.120 0.000 2.212 304 E HA 0.364 4.714 4.350 0.000 0.000 0.270 304 E C -0.911 175.788 176.600 0.165 0.000 0.956 304 E CA -1.099 55.327 56.400 0.044 0.000 0.825 304 E CB 1.305 31.055 29.700 0.083 0.000 1.167 304 E HN 0.073 nan 8.360 nan 0.000 0.400 305 F N 1.211 121.282 119.950 0.203 0.000 2.389 305 F HA 0.221 4.747 4.527 -0.001 0.000 0.337 305 F C 0.858 176.829 175.800 0.286 0.000 1.112 305 F CA -0.602 57.547 58.000 0.249 0.000 1.192 305 F CB 0.428 39.611 39.000 0.305 0.000 1.185 305 F HN 0.234 nan 8.300 nan 0.000 0.552 306 M N 2.669 122.564 119.600 0.491 0.000 2.227 306 M HA 0.139 4.619 4.480 0.000 0.000 0.349 306 M C -1.047 175.481 176.300 0.380 0.000 1.443 306 M CA 0.556 56.058 55.300 0.337 0.000 1.110 306 M CB 0.340 33.066 32.600 0.211 0.000 1.773 306 M HN 0.709 nan 8.290 nan 0.000 0.463 307 W N 5.428 126.754 121.300 0.044 0.000 3.571 307 W HA 0.449 5.109 4.660 -0.000 0.000 0.294 307 W C -1.925 174.531 176.519 -0.105 0.000 1.257 307 W CA -0.572 56.702 57.345 -0.118 0.000 1.206 307 W CB 1.126 30.450 29.460 -0.226 0.000 1.325 307 W HN 0.745 nan 8.180 nan 0.000 0.546 308 N N 1.418 119.474 118.700 -1.074 0.000 2.732 308 N HA 0.266 5.006 4.740 0.000 0.000 0.259 308 N C 0.271 174.711 175.510 -1.783 0.000 1.402 308 N CA -0.284 52.010 53.050 -1.260 0.000 0.829 308 N CB 1.279 39.466 38.487 -0.499 0.000 1.495 308 N HN 0.591 nan 8.380 nan 0.000 0.511 309 E N -0.139 119.323 120.200 -1.229 0.000 2.204 309 E HA -0.094 4.256 4.350 0.000 0.000 0.194 309 E C 0.825 177.229 176.600 -0.327 0.000 0.989 309 E CA 0.642 56.639 56.400 -0.672 0.000 0.824 309 E CB -0.031 29.535 29.700 -0.224 0.000 0.756 309 E HN 0.516 nan 8.360 nan 0.000 0.477 310 R N 0.322 120.644 120.500 -0.297 0.000 2.100 310 R HA 0.162 4.502 4.340 0.000 0.000 0.220 310 R C 2.183 178.437 176.300 -0.077 0.000 1.091 310 R CA 0.699 56.736 56.100 -0.105 0.000 0.986 310 R CB 0.054 30.294 30.300 -0.101 0.000 0.888 310 R HN 0.243 nan 8.270 nan 0.000 0.444 311 L N -0.166 120.874 121.223 -0.306 0.000 2.616 311 L HA 0.226 4.566 4.340 0.000 0.000 0.229 311 L C 1.145 177.699 176.870 -0.528 0.000 1.110 311 L CA 0.127 54.737 54.840 -0.383 0.000 0.884 311 L CB 0.043 41.815 42.059 -0.477 0.000 1.115 311 L HN 0.325 nan 8.230 nan 0.000 0.481 312 G N 0.239 108.679 108.800 -0.599 0.000 2.582 312 G HA2 -0.360 3.601 3.960 0.000 0.000 0.288 312 G HA3 -0.360 3.601 3.960 0.000 0.000 0.288 312 G C -0.387 174.191 174.900 -0.537 0.000 1.247 312 G CA -0.060 44.698 45.100 -0.570 0.000 0.972 312 G HN 0.121 nan 8.290 nan 0.000 0.557 313 Y N 0.498 120.772 120.300 -0.043 0.000 2.465 313 Y HA 0.494 5.045 4.550 0.001 0.000 0.331 313 Y C 1.312 177.119 175.900 -0.155 0.000 1.102 313 Y CA 0.020 58.130 58.100 0.017 0.000 1.358 313 Y CB 0.496 38.977 38.460 0.036 0.000 1.213 313 Y HN 0.422 nan 8.280 nan 0.000 0.525 314 I N 5.687 126.268 120.570 0.019 0.000 2.325 314 I HA 0.253 4.423 4.170 0.000 0.000 0.291 314 I C -0.317 175.784 176.117 -0.026 0.000 1.019 314 I CA 0.052 61.281 61.300 -0.119 0.000 1.302 314 I CB 0.342 38.269 38.000 -0.122 0.000 1.401 314 I HN 0.431 nan 8.210 nan 0.000 0.485 315 L N 4.432 125.636 121.223 -0.030 0.000 2.257 315 L HA 0.438 4.778 4.340 0.000 0.000 0.257 315 L C 1.273 178.199 176.870 0.095 0.000 1.033 315 L CA -0.672 54.172 54.840 0.006 0.000 0.835 315 L CB 1.760 43.820 42.059 0.002 0.000 1.398 315 L HN 0.453 nan 8.230 nan 0.000 0.429 316 T N -1.037 113.546 114.554 0.048 0.000 2.720 316 T HA -0.165 4.185 4.350 0.000 0.000 0.268 316 T C 0.463 175.255 174.700 0.154 0.000 1.037 316 T CA 1.122 63.261 62.100 0.065 0.000 1.144 316 T CB -0.124 68.761 68.868 0.028 0.000 0.864 316 T HN 0.516 nan 8.240 nan 0.000 0.444 317 C N 2.288 121.686 119.300 0.163 0.000 2.329 317 C HA 0.436 4.896 4.460 0.000 0.000 0.329 317 C C -1.471 173.677 174.990 0.263 0.000 1.275 317 C CA -2.296 56.845 59.018 0.205 0.000 1.726 317 C CB 1.152 28.978 27.740 0.143 0.000 2.291 317 C HN 0.268 nan 8.230 nan 0.000 0.514 318 P HA -0.138 nan 4.420 nan 0.000 0.220 318 P C 1.522 179.061 177.300 0.399 0.000 1.144 318 P CA 1.842 65.176 63.100 0.391 0.000 0.800 318 P CB 0.009 32.011 31.700 0.504 0.000 0.772 319 S N -1.827 114.041 115.700 0.280 0.000 2.469 319 S HA -0.085 4.385 4.470 0.000 0.000 0.238 319 S C 1.416 176.181 174.600 0.275 0.000 0.998 319 S CA 0.951 59.286 58.200 0.225 0.000 0.957 319 S CB -0.836 62.413 63.200 0.082 0.000 0.764 319 S HN 0.142 nan 8.310 nan 0.000 0.514 320 N N 0.694 119.498 118.700 0.173 0.000 2.234 320 N HA 0.403 5.143 4.740 0.000 0.000 0.227 320 N C -0.213 175.283 175.510 -0.024 0.000 1.151 320 N CA -0.056 53.041 53.050 0.079 0.000 0.865 320 N CB 0.301 38.829 38.487 0.067 0.000 1.066 320 N HN 0.412 nan 8.380 nan 0.000 0.515 321 L N -0.751 120.404 121.223 -0.113 0.000 2.479 321 L HA 0.352 4.692 4.340 0.000 0.000 0.248 321 L C 1.755 178.365 176.870 -0.433 0.000 1.205 321 L CA 0.359 55.023 54.840 -0.295 0.000 0.817 321 L CB 0.297 42.120 42.059 -0.395 0.000 1.162 321 L HN 0.278 nan 8.230 nan 0.000 0.486 322 G N 0.168 108.619 108.800 -0.581 0.000 3.487 322 G HA2 -0.412 3.548 3.960 0.000 0.000 0.295 322 G HA3 -0.412 3.548 3.960 0.000 0.000 0.295 322 G C 0.852 175.469 174.900 -0.471 0.000 1.454 322 G CA 0.745 45.187 45.100 -1.096 0.000 1.039 322 G HN 0.765 nan 8.290 nan 0.000 0.624 323 T N -0.962 113.485 114.554 -0.179 0.000 3.040 323 T HA 0.426 4.776 4.350 0.000 0.000 0.252 323 T C 2.707 177.467 174.700 0.099 0.000 1.064 323 T CA 1.796 63.993 62.100 0.162 0.000 1.110 323 T CB 0.057 69.038 68.868 0.189 0.000 0.921 323 T HN 2.666 nan 8.240 nan 0.000 0.480 324 G N 1.494 110.298 108.800 0.007 0.000 2.212 324 G HA2 -0.254 3.707 3.960 0.000 0.000 0.267 324 G HA3 -0.254 3.707 3.960 0.000 0.000 0.267 324 G C -0.084 174.840 174.900 0.040 0.000 1.002 324 G CA 0.588 45.698 45.100 0.017 0.000 0.729 324 G HN 0.790 nan 8.290 nan 0.000 0.517 325 L N -0.297 120.952 121.223 0.044 0.000 2.292 325 L HA 0.754 5.094 4.340 0.000 0.000 0.284 325 L C 0.588 177.442 176.870 -0.027 0.000 1.065 325 L CA -0.966 53.884 54.840 0.017 0.000 0.806 325 L CB 0.965 43.041 42.059 0.027 0.000 1.175 325 L HN 0.166 nan 8.230 nan 0.000 0.431 326 R N 4.676 125.139 120.500 -0.062 0.000 2.472 326 R HA 0.583 4.923 4.340 0.000 0.000 0.294 326 R C -1.209 175.022 176.300 -0.114 0.000 1.243 326 R CA -0.447 55.615 56.100 -0.062 0.000 1.023 326 R CB 1.202 31.488 30.300 -0.024 0.000 1.157 326 R HN 0.731 nan 8.270 nan 0.000 0.530 327 A N 2.353 125.089 122.820 -0.140 0.000 2.289 327 A HA 0.749 5.069 4.320 0.000 0.000 0.298 327 A C -0.125 177.399 177.584 -0.100 0.000 1.208 327 A CA -0.128 51.814 52.037 -0.159 0.000 0.845 327 A CB 1.267 20.132 19.000 -0.225 0.000 1.125 327 A HN 0.809 nan 8.150 nan 0.000 0.517 328 G N -0.148 108.606 108.800 -0.078 0.000 2.687 328 G HA2 0.734 4.694 3.960 0.000 0.000 0.291 328 G HA3 0.734 4.694 3.960 0.000 0.000 0.291 328 G C -0.926 173.954 174.900 -0.033 0.000 1.420 328 G CA 0.135 45.209 45.100 -0.044 0.000 0.796 328 G HN 1.838 nan 8.290 nan 0.000 0.485 329 V N -3.250 116.663 119.914 -0.001 0.000 3.078 329 V HA 0.643 4.763 4.120 0.000 0.000 0.311 329 V C -0.865 175.293 176.094 0.107 0.000 1.138 329 V CA -1.151 61.159 62.300 0.017 0.000 1.007 329 V CB 1.687 33.516 31.823 0.011 0.000 1.045 329 V HN 0.869 nan 8.190 nan 0.000 0.432 330 H N 0.441 119.465 119.070 -0.078 0.000 2.594 330 H HA 0.717 5.273 4.556 0.000 0.000 0.304 330 H C -1.052 174.241 175.328 -0.060 0.000 1.068 330 H CA -0.363 55.630 56.048 -0.091 0.000 1.308 330 H CB 1.949 31.629 29.762 -0.137 0.000 1.409 330 H HN 0.592 nan 8.280 nan 0.000 0.460 331 V N 3.762 123.681 119.914 0.008 0.000 2.525 331 V HA 0.464 4.584 4.120 0.000 0.000 0.299 331 V C -0.299 175.773 176.094 -0.036 0.000 1.034 331 V CA -0.642 61.653 62.300 -0.007 0.000 0.863 331 V CB 1.339 33.158 31.823 -0.006 0.000 0.999 331 V HN 0.915 nan 8.190 nan 0.000 0.423 332 R N 4.392 124.876 120.500 -0.025 0.000 2.242 332 R HA 0.731 5.071 4.340 0.000 0.000 0.334 332 R C -0.247 176.039 176.300 -0.024 0.000 1.071 332 R CA 0.555 56.637 56.100 -0.030 0.000 0.922 332 R CB 0.381 30.669 30.300 -0.019 0.000 1.023 332 R HN 1.956 nan 8.270 nan 0.000 0.458 333 I N 2.653 123.206 120.570 -0.029 0.000 2.871 333 I HA 0.467 4.637 4.170 0.000 0.000 0.284 333 I C -1.874 174.229 176.117 -0.023 0.000 1.390 333 I CA -1.737 59.549 61.300 -0.022 0.000 0.958 333 I CB 1.625 39.611 38.000 -0.022 0.000 1.618 333 I HN 0.625 nan 8.210 nan 0.000 0.595 334 P HA -0.051 nan 4.420 nan 0.000 0.217 334 P C 1.728 179.018 177.300 -0.016 0.000 1.151 334 P CA 2.489 65.578 63.100 -0.019 0.000 0.828 334 P CB 0.269 31.960 31.700 -0.016 0.000 0.788 335 K N 0.510 120.902 120.400 -0.013 0.000 2.044 335 K HA 0.129 4.449 4.320 0.000 0.000 0.204 335 K C 2.557 179.150 176.600 -0.012 0.000 1.049 335 K CA 1.724 58.004 56.287 -0.011 0.000 0.945 335 K CB -1.924 30.571 32.500 -0.009 0.000 0.724 335 K HN 0.135 nan 8.250 nan 0.000 0.440 336 L N 1.818 123.033 121.223 -0.013 0.000 2.141 336 L HA -0.054 4.286 4.340 0.000 0.000 0.209 336 L C 2.804 179.665 176.870 -0.015 0.000 1.094 336 L CA 2.916 57.749 54.840 -0.013 0.000 0.763 336 L CB -1.736 40.315 42.059 -0.013 0.000 0.908 336 L HN 0.762 nan 8.230 nan 0.000 0.437 337 S N -0.287 115.403 115.700 -0.018 0.000 2.355 337 S HA -0.129 4.341 4.470 0.000 0.000 0.222 337 S C 2.402 176.991 174.600 -0.017 0.000 1.031 337 S CA 1.876 60.063 58.200 -0.020 0.000 0.993 337 S CB -0.777 62.408 63.200 -0.025 0.000 0.859 337 S HN 0.928 nan 8.310 nan 0.000 0.453 338 K N 1.525 121.916 120.400 -0.016 0.000 2.211 338 K HA 0.013 4.333 4.320 0.000 0.000 0.203 338 K C 0.937 177.529 176.600 -0.012 0.000 1.050 338 K CA 1.364 57.643 56.287 -0.014 0.000 0.945 338 K CB -1.286 31.206 32.500 -0.013 0.000 0.732 338 K HN 0.615 nan 8.250 nan 0.000 0.451 339 D N 0.487 120.880 120.400 -0.011 0.000 2.493 339 D HA -0.005 4.635 4.640 0.000 0.000 0.240 339 D C -1.378 174.916 176.300 -0.010 0.000 1.142 339 D CA -1.679 52.315 54.000 -0.010 0.000 0.872 339 D CB 1.548 42.343 40.800 -0.009 0.000 1.173 339 D HN 0.129 nan 8.370 nan 0.000 0.467 340 P HA -0.131 nan 4.420 nan 0.000 0.218 340 P C 1.143 178.438 177.300 -0.008 0.000 1.149 340 P CA 1.117 64.212 63.100 -0.008 0.000 0.817 340 P CB 0.056 31.752 31.700 -0.007 0.000 0.785 341 R N -0.491 120.005 120.500 -0.007 0.000 2.307 341 R HA 0.003 4.343 4.340 0.000 0.000 0.199 341 R C 2.150 178.446 176.300 -0.007 0.000 1.000 341 R CA 0.705 56.801 56.100 -0.006 0.000 1.023 341 R CB -2.418 27.879 30.300 -0.005 0.000 0.908 341 R HN 0.207 nan 8.270 nan 0.000 0.473 342 F N 1.270 121.215 119.950 -0.009 0.000 2.027 342 F HA -0.246 4.281 4.527 0.000 0.000 0.297 342 F C 3.035 178.829 175.800 -0.010 0.000 1.129 342 F CA 1.995 59.989 58.000 -0.010 0.000 1.195 342 F CB -1.058 37.934 39.000 -0.013 0.000 0.960 342 F HN 0.622 nan 8.300 nan 0.000 0.485 343 S N -0.631 115.063 115.700 -0.010 0.000 2.374 343 S HA -0.304 4.166 4.470 0.000 0.000 0.227 343 S C 1.983 176.579 174.600 -0.007 0.000 1.037 343 S CA 2.393 60.587 58.200 -0.009 0.000 1.024 343 S CB -1.084 62.111 63.200 -0.009 0.000 0.861 343 S HN 0.457 nan 8.310 nan 0.000 0.456 344 K N 0.268 120.665 120.400 -0.006 0.000 2.097 344 K HA 0.108 4.428 4.320 0.000 0.000 0.205 344 K C 2.315 178.913 176.600 -0.004 0.000 1.050 344 K CA 1.379 57.664 56.287 -0.004 0.000 0.938 344 K CB -1.546 30.952 32.500 -0.003 0.000 0.718 344 K HN 0.819 nan 8.250 nan 0.000 0.442 345 I N 0.509 121.076 120.570 -0.005 0.000 2.286 345 I HA 0.086 4.256 4.170 0.000 0.000 0.248 345 I C 2.545 178.659 176.117 -0.006 0.000 1.115 345 I CA 1.899 63.196 61.300 -0.005 0.000 1.392 345 I CB -1.061 36.935 38.000 -0.006 0.000 1.065 345 I HN 0.355 nan 8.210 nan 0.000 0.418 346 L N 0.564 121.783 121.223 -0.007 0.000 2.056 346 L HA -0.140 4.200 4.340 0.000 0.000 0.207 346 L C 3.215 180.082 176.870 -0.005 0.000 1.078 346 L CA 1.809 56.644 54.840 -0.007 0.000 0.749 346 L CB -1.143 40.911 42.059 -0.009 0.000 0.901 346 L HN 0.645 nan 8.230 nan 0.000 0.433 347 E N 0.671 120.869 120.200 -0.003 0.000 2.106 347 E HA -0.212 4.138 4.350 0.000 0.000 0.192 347 E C 1.823 178.425 176.600 0.003 0.000 0.984 347 E CA 1.617 58.017 56.400 -0.001 0.000 0.806 347 E CB -0.715 28.985 29.700 -0.001 0.000 0.750 347 E HN 0.538 nan 8.360 nan 0.000 0.458 348 N N -0.138 118.563 118.700 0.002 0.000 2.250 348 N HA -0.046 4.694 4.740 0.000 0.000 0.181 348 N C 1.701 177.213 175.510 0.003 0.000 1.017 348 N CA 1.419 54.471 53.050 0.003 0.000 0.866 348 N CB -0.261 38.227 38.487 0.002 0.000 0.985 348 N HN 0.350 nan 8.380 nan 0.000 0.429 349 L N 0.121 121.343 121.223 -0.001 0.000 2.610 349 L HA 0.247 4.587 4.340 0.000 0.000 0.232 349 L C 1.750 178.618 176.870 -0.003 0.000 1.149 349 L CA 0.859 55.697 54.840 -0.003 0.000 0.872 349 L CB -2.103 39.952 42.059 -0.007 0.000 0.992 349 L HN 0.596 nan 8.230 nan 0.000 0.447 350 R N -1.532 118.969 120.500 0.001 0.000 3.936 350 R HA -0.201 4.139 4.340 0.000 0.000 0.366 350 R C 0.116 176.416 176.300 -0.001 0.000 1.158 350 R CA 1.501 57.604 56.100 0.005 0.000 0.969 350 R CB -3.097 27.209 30.300 0.010 0.000 1.504 350 R HN 0.521 nan 8.270 nan 0.000 0.538 351 L N -0.069 121.150 121.223 -0.005 0.000 2.334 351 L HA 0.578 4.918 4.340 0.000 0.000 0.275 351 L C 0.773 177.638 176.870 -0.008 0.000 1.036 351 L CA -0.824 54.011 54.840 -0.009 0.000 0.807 351 L CB 2.029 44.080 42.059 -0.013 0.000 1.231 351 L HN 0.561 nan 8.230 nan 0.000 0.438 352 Q N 1.426 121.221 119.800 -0.007 0.000 2.257 352 Q HA 0.576 4.916 4.340 0.000 0.000 0.262 352 Q C -0.730 175.266 176.000 -0.008 0.000 0.997 352 Q CA -0.705 55.094 55.803 -0.007 0.000 0.873 352 Q CB 1.849 30.585 28.738 -0.003 0.000 1.312 352 Q HN 0.585 nan 8.270 nan 0.000 0.450 353 K N 2.573 122.967 120.400 -0.009 0.000 2.235 353 K HA 0.580 4.900 4.320 0.000 0.000 0.266 353 K C -0.973 175.620 176.600 -0.011 0.000 0.980 353 K CA -0.462 55.817 56.287 -0.014 0.000 0.849 353 K CB 1.213 33.702 32.500 -0.018 0.000 1.098 353 K HN 0.703 nan 8.250 nan 0.000 0.445 354 R N 0.506 120.998 120.500 -0.014 0.000 2.837 354 R HA 0.655 4.995 4.340 0.000 0.000 0.271 354 R C 0.477 176.756 176.300 -0.036 0.000 0.993 354 R CA -0.922 55.173 56.100 -0.008 0.000 0.931 354 R CB 2.253 32.564 30.300 0.019 0.000 1.206 354 R HN 0.814 nan 8.270 nan 0.000 0.474 355 G N -0.316 108.466 108.800 -0.030 0.000 2.684 355 G HA2 0.025 3.985 3.960 0.000 0.000 0.255 355 G HA3 0.025 3.985 3.960 0.000 0.000 0.255 355 G C 0.580 175.415 174.900 -0.109 0.000 1.219 355 G CA -0.316 44.749 45.100 -0.059 0.000 0.901 355 G HN 0.532 nan 8.290 nan 0.000 0.548 356 T N 0.167 114.619 114.554 -0.170 0.000 2.915 356 T HA -0.025 4.325 4.350 0.000 0.000 0.269 356 T C 2.180 176.875 174.700 -0.007 0.000 1.071 356 T CA 1.293 63.200 62.100 -0.322 0.000 1.132 356 T CB -0.044 68.669 68.868 -0.258 0.000 0.878 356 T HN 0.609 nan 8.240 nan 0.000 0.479 357 G N 0.308 109.152 108.800 0.072 0.000 3.181 357 G HA2 0.484 4.444 3.960 0.000 0.000 0.219 357 G HA3 0.484 4.444 3.960 0.000 0.000 0.219 357 G C 0.721 175.707 174.900 0.143 0.000 1.182 357 G CA 0.110 45.306 45.100 0.160 0.000 0.791 357 G HN 0.809 nan 8.290 nan 0.000 0.537 358 G N -1.075 107.795 108.800 0.117 0.000 2.582 358 G HA2 -0.118 3.843 3.960 0.000 0.000 0.222 358 G HA3 -0.118 3.843 3.960 0.000 0.000 0.222 358 G C 0.878 175.820 174.900 0.071 0.000 1.311 358 G CA 0.015 45.184 45.100 0.115 0.000 0.915 358 G HN 0.814 nan 8.290 nan 0.000 0.528 359 V N 0.260 120.219 119.914 0.074 0.000 2.370 359 V HA -0.132 3.988 4.120 0.000 0.000 0.252 359 V C 2.101 178.214 176.094 0.031 0.000 1.068 359 V CA 3.303 65.632 62.300 0.049 0.000 1.061 359 V CB -0.423 31.434 31.823 0.057 0.000 0.656 359 V HN 0.678 nan 8.190 nan 0.000 0.455 360 D N -0.145 120.276 120.400 0.034 0.000 2.339 360 D HA 0.088 4.728 4.640 0.000 0.000 0.217 360 D C 1.020 177.326 176.300 0.010 0.000 1.050 360 D CA 0.907 54.916 54.000 0.016 0.000 0.856 360 D CB 0.167 40.974 40.800 0.012 0.000 0.922 360 D HN 0.719 nan 8.370 nan 0.000 0.518 361 T N -2.205 112.359 114.554 0.016 0.000 2.949 361 T HA 0.724 5.074 4.350 0.000 0.000 0.287 361 T C -0.016 174.682 174.700 -0.004 0.000 1.034 361 T CA -0.870 61.235 62.100 0.008 0.000 1.018 361 T CB 2.623 71.503 68.868 0.020 0.000 1.135 361 T HN -0.074 nan 8.240 nan 0.000 0.532 362 A N 0.950 123.763 122.820 -0.012 0.000 2.252 362 A HA 0.848 5.168 4.320 0.000 0.000 0.305 362 A C 0.725 178.288 177.584 -0.035 0.000 1.097 362 A CA -0.556 51.468 52.037 -0.022 0.000 0.849 362 A CB -0.060 18.927 19.000 -0.021 0.000 1.142 362 A HN 1.518 nan 8.150 nan 0.000 0.499 363 A N -0.331 122.461 122.820 -0.047 0.000 2.445 363 A HA 0.526 4.846 4.320 0.000 0.000 0.242 363 A C -0.234 177.317 177.584 -0.056 0.000 1.075 363 A CA 0.004 51.999 52.037 -0.069 0.000 0.777 363 A CB -0.080 18.878 19.000 -0.070 0.000 1.013 363 A HN 1.220 nan 8.150 nan 0.000 0.493 364 V N 0.897 120.770 119.914 -0.068 0.000 2.709 364 V HA 0.599 4.719 4.120 0.000 0.000 0.308 364 V C 0.708 176.774 176.094 -0.046 0.000 1.062 364 V CA 0.270 62.544 62.300 -0.044 0.000 0.901 364 V CB 1.060 32.868 31.823 -0.025 0.000 1.003 364 V HN 2.318 nan 8.190 nan 0.000 0.425 365 A N 3.372 126.173 122.820 -0.031 0.000 2.832 365 A HA -0.207 4.113 4.320 0.000 0.000 0.280 365 A C 0.945 178.507 177.584 -0.036 0.000 1.464 365 A CA 1.048 53.068 52.037 -0.027 0.000 0.804 365 A CB -1.838 17.150 19.000 -0.021 0.000 1.020 365 A HN 1.239 nan 8.150 nan 0.000 0.563 366 D N -3.664 116.711 120.400 -0.041 0.000 3.059 366 D HA -0.197 4.443 4.640 0.000 0.000 0.213 366 D C 0.184 176.445 176.300 -0.065 0.000 1.144 366 D CA 1.349 55.322 54.000 -0.046 0.000 0.975 366 D CB -1.820 38.960 40.800 -0.033 0.000 1.125 366 D HN 0.916 nan 8.370 nan 0.000 0.412 367 V N 0.786 120.647 119.914 -0.088 0.000 2.439 367 V HA 0.352 4.472 4.120 0.000 0.000 0.271 367 V C 0.776 176.754 176.094 -0.193 0.000 1.040 367 V CA 0.330 62.550 62.300 -0.134 0.000 1.002 367 V CB 0.112 31.839 31.823 -0.161 0.000 1.000 367 V HN 0.237 nan 8.190 nan 0.000 0.477 368 Y N 1.932 122.135 120.300 -0.162 0.000 2.360 368 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 368 Y C 0.120 175.926 175.900 -0.158 0.000 1.039 368 Y CA -1.824 56.187 58.100 -0.148 0.000 1.109 368 Y CB 1.152 39.565 38.460 -0.079 0.000 1.201 368 Y HN 0.764 nan 8.280 nan 0.000 0.458 369 D N 3.664 123.977 120.400 -0.145 0.000 2.352 369 D HA 0.253 4.893 4.640 0.000 0.000 0.245 369 D C -0.518 175.785 176.300 0.005 0.000 1.224 369 D CA 0.004 54.004 54.000 0.000 0.000 0.879 369 D CB 0.065 40.897 40.800 0.052 0.000 1.057 369 D HN 0.343 nan 8.370 nan 0.000 0.491 370 I N 3.476 124.054 120.570 0.014 0.000 2.355 370 I HA 0.264 4.434 4.170 0.000 0.000 0.288 370 I C 0.205 176.320 176.117 -0.004 0.000 0.999 370 I CA -0.569 60.729 61.300 -0.003 0.000 1.163 370 I CB 0.689 38.682 38.000 -0.011 0.000 1.316 370 I HN 0.422 nan 8.210 nan 0.000 0.454 371 S N 5.775 121.470 115.700 -0.010 0.000 2.607 371 S HA 0.508 4.978 4.470 0.000 0.000 0.273 371 S C -0.691 173.897 174.600 -0.021 0.000 1.148 371 S CA -1.062 57.125 58.200 -0.021 0.000 0.833 371 S CB 2.086 65.275 63.200 -0.017 0.000 1.130 371 S HN 0.603 nan 8.310 nan 0.000 0.470 372 N N 0.248 118.929 118.700 -0.032 0.000 2.356 372 N HA 0.061 4.801 4.740 0.000 0.000 0.252 372 N C 1.582 177.089 175.510 -0.004 0.000 1.241 372 N CA 0.463 53.499 53.050 -0.023 0.000 0.861 372 N CB 0.342 38.808 38.487 -0.036 0.000 1.075 372 N HN 0.957 nan 8.380 nan 0.000 0.461 373 I N 0.653 121.226 120.570 0.005 0.000 2.339 373 I HA -0.049 4.121 4.170 0.000 0.000 0.245 373 I C 0.897 177.035 176.117 0.036 0.000 1.096 373 I CA 1.086 62.392 61.300 0.010 0.000 1.408 373 I CB -0.608 37.393 38.000 0.002 0.000 1.092 373 I HN 0.584 nan 8.210 nan 0.000 0.423 374 D N -0.169 120.269 120.400 0.063 0.000 2.312 374 D HA 0.517 5.157 4.640 0.000 0.000 0.248 374 D C 0.464 176.838 176.300 0.122 0.000 1.086 374 D CA -0.312 53.777 54.000 0.150 0.000 0.948 374 D CB 1.366 42.250 40.800 0.139 0.000 1.162 374 D HN 0.438 nan 8.370 nan 0.000 0.446 375 R N 0.195 120.780 120.500 0.141 0.000 2.582 375 R HA 0.334 4.674 4.340 0.000 0.000 0.285 375 R C 0.176 176.371 176.300 -0.175 0.000 0.940 375 R CA -0.209 55.888 56.100 -0.005 0.000 1.072 375 R CB 1.271 31.584 30.300 0.023 0.000 1.527 375 R HN 0.361 nan 8.270 nan 0.000 0.538 376 I N -0.522 119.843 120.570 -0.342 0.000 2.689 376 I HA 0.448 4.618 4.170 0.000 0.000 0.299 376 I C 0.503 176.375 176.117 -0.408 0.000 1.059 376 I CA 0.237 61.178 61.300 -0.598 0.000 1.055 376 I CB 2.065 39.397 38.000 -1.113 0.000 1.243 376 I HN 0.322 nan 8.210 nan 0.000 0.425 377 G N 3.505 112.172 108.800 -0.222 0.000 2.358 377 G HA2 -0.230 3.730 3.960 0.000 0.000 0.224 377 G HA3 -0.230 3.730 3.960 0.000 0.000 0.224 377 G C 0.337 175.275 174.900 0.064 0.000 1.073 377 G CA 0.277 45.390 45.100 0.021 0.000 0.635 377 G HN 0.986 nan 8.290 nan 0.000 0.509 378 R N 0.713 121.244 120.500 0.053 0.000 2.532 378 R HA 0.893 5.233 4.340 0.000 0.000 0.295 378 R C 0.750 177.078 176.300 0.047 0.000 0.968 378 R CA 0.802 56.922 56.100 0.033 0.000 0.916 378 R CB 0.805 31.124 30.300 0.032 0.000 1.124 378 R HN 1.821 nan 8.270 nan 0.000 0.463 379 S N 0.106 115.806 115.700 0.000 0.000 2.655 379 S HA 0.160 4.630 4.470 0.000 0.000 0.265 379 S C 0.629 175.277 174.600 0.080 0.000 1.240 379 S CA 0.015 58.230 58.200 0.026 0.000 0.986 379 S CB 1.111 64.314 63.200 0.006 0.000 0.985 379 S HN 0.692 nan 8.310 nan 0.000 0.562 380 E N 0.430 120.725 120.200 0.159 0.000 2.058 380 E HA -0.088 4.262 4.350 0.000 0.000 0.194 380 E C 2.006 178.599 176.600 -0.011 0.000 0.997 380 E CA 1.346 57.845 56.400 0.165 0.000 0.801 380 E CB -0.782 29.169 29.700 0.418 0.000 0.746 380 E HN 0.467 nan 8.360 nan 0.000 0.450 381 V N 1.237 121.211 119.914 0.099 0.000 2.231 381 V HA -0.343 3.778 4.120 0.000 0.000 0.248 381 V C 2.039 178.063 176.094 -0.117 0.000 1.054 381 V CA 2.321 64.615 62.300 -0.009 0.000 1.015 381 V CB -0.550 31.339 31.823 0.111 0.000 0.638 381 V HN 0.302 nan 8.190 nan 0.000 0.444 382 E N -0.275 119.898 120.200 -0.045 0.000 2.118 382 E HA -0.223 4.127 4.350 0.000 0.000 0.195 382 E C 2.183 178.735 176.600 -0.080 0.000 0.992 382 E CA 1.361 57.733 56.400 -0.047 0.000 0.804 382 E CB -0.220 29.472 29.700 -0.014 0.000 0.741 382 E HN 0.521 nan 8.360 nan 0.000 0.458 383 L N 0.216 121.380 121.223 -0.097 0.000 2.109 383 L HA -0.132 4.209 4.340 0.000 0.000 0.207 383 L C 2.397 179.147 176.870 -0.199 0.000 1.086 383 L CA 0.487 55.260 54.840 -0.113 0.000 0.760 383 L CB -0.192 41.818 42.059 -0.081 0.000 0.910 383 L HN 0.039 nan 8.230 nan 0.000 0.437 384 V N -0.400 119.300 119.914 -0.357 0.000 2.490 384 V HA -0.291 3.829 4.120 0.000 0.000 0.250 384 V C 2.422 178.349 176.094 -0.278 0.000 1.061 384 V CA 1.660 63.676 62.300 -0.472 0.000 1.064 384 V CB -0.382 30.813 31.823 -1.047 0.000 0.670 384 V HN 0.436 nan 8.190 nan 0.000 0.461 385 Q N 0.524 120.201 119.800 -0.205 0.000 2.083 385 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 385 Q C 1.999 177.948 176.000 -0.084 0.000 0.969 385 Q CA 2.244 57.977 55.803 -0.117 0.000 0.838 385 Q CB -0.552 28.139 28.738 -0.079 0.000 0.900 385 Q HN 0.606 nan 8.270 nan 0.000 0.436 386 I N -0.955 119.567 120.570 -0.080 0.000 3.010 386 I HA -0.043 4.127 4.170 0.000 0.000 0.271 386 I C 1.939 178.021 176.117 -0.059 0.000 1.293 386 I CA 1.363 62.630 61.300 -0.055 0.000 1.452 386 I CB -0.887 37.089 38.000 -0.041 0.000 1.082 386 I HN 0.207 nan 8.210 nan 0.000 0.484 387 V N -0.812 119.051 119.914 -0.084 0.000 2.788 387 V HA 0.020 4.140 4.120 0.000 0.000 0.241 387 V C 2.397 178.451 176.094 -0.066 0.000 1.083 387 V CA 1.121 63.375 62.300 -0.077 0.000 1.103 387 V CB 0.030 31.790 31.823 -0.105 0.000 0.800 387 V HN 0.628 nan 8.190 nan 0.000 0.476 388 I N 0.651 121.174 120.570 -0.078 0.000 2.423 388 I HA -0.177 3.993 4.170 0.000 0.000 0.254 388 I C 0.515 176.611 176.117 -0.036 0.000 1.151 388 I CA 1.229 62.497 61.300 -0.055 0.000 1.421 388 I CB -0.204 37.761 38.000 -0.058 0.000 1.079 388 I HN 0.332 nan 8.210 nan 0.000 0.431 389 D N 2.099 122.477 120.400 -0.036 0.000 2.713 389 D HA 0.220 4.860 4.640 0.000 0.000 0.229 389 D C 0.464 176.750 176.300 -0.024 0.000 1.136 389 D CA 0.226 54.212 54.000 -0.025 0.000 1.010 389 D CB 0.021 40.808 40.800 -0.022 0.000 1.084 389 D HN 0.201 nan 8.370 nan 0.000 0.495 390 G N 0.000 108.787 108.800 -0.022 0.000 5.446 390 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 390 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 390 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 390 G HN 0.000 nan 8.290 nan 0.000 0.925