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 1ibv_1_B DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.983 175.800 0.305 0.000 0.967 83 F CA 0.000 58.123 58.000 0.204 0.000 1.383 83 F CB 0.000 39.061 39.000 0.101 0.000 1.145 84 T N 0.431 115.202 114.554 0.361 0.000 3.031 84 T HA 0.707 5.057 4.350 0.000 0.000 0.305 84 T C -0.394 174.424 174.700 0.196 0.000 0.985 84 T CA 0.228 62.512 62.100 0.308 0.000 1.008 84 T CB 1.014 69.979 68.868 0.161 0.000 1.005 84 T HN 1.056 nan 8.240 nan 0.000 0.444 85 G N 1.991 110.905 108.800 0.189 0.000 3.392 85 G HA2 0.430 4.390 3.960 0.000 0.000 0.185 85 G HA3 0.430 4.390 3.960 0.000 0.000 0.185 85 G C 1.418 176.385 174.900 0.111 0.000 1.206 85 G CA 0.177 45.361 45.100 0.140 0.000 0.776 85 G HN 1.184 nan 8.290 nan 0.000 0.697 86 V N -1.173 118.792 119.914 0.084 0.000 2.794 86 V HA -0.115 4.005 4.120 0.000 0.000 0.260 86 V C 1.882 178.015 176.094 0.066 0.000 1.103 86 V CA 2.521 64.861 62.300 0.066 0.000 1.125 86 V CB -0.798 31.052 31.823 0.046 0.000 0.702 86 V HN 0.551 nan 8.190 nan 0.000 0.494 87 Q N 0.575 120.423 119.800 0.081 0.000 2.282 87 Q HA 0.436 4.777 4.340 0.000 0.000 0.206 87 Q C 0.997 177.053 176.000 0.094 0.000 0.878 87 Q CA 0.439 56.290 55.803 0.080 0.000 0.944 87 Q CB 0.932 29.721 28.738 0.086 0.000 1.100 87 Q HN 0.798 nan 8.270 nan 0.000 0.509 88 G N 0.007 108.871 108.800 0.106 0.000 2.730 88 G HA2 0.728 4.688 3.960 0.000 0.000 0.289 88 G HA3 0.728 4.688 3.960 0.000 0.000 0.289 88 G C -1.099 173.843 174.900 0.070 0.000 1.341 88 G CA -0.666 44.493 45.100 0.099 0.000 0.932 88 G HN -0.051 nan 8.290 nan 0.000 0.481 89 R N -1.213 119.310 120.500 0.038 0.000 2.808 89 R HA 0.633 4.973 4.340 0.000 0.000 0.272 89 R C -1.473 174.826 176.300 -0.002 0.000 0.995 89 R CA -0.797 55.314 56.100 0.018 0.000 0.917 89 R CB 2.718 32.999 30.300 -0.033 0.000 1.217 89 R HN 0.330 nan 8.270 nan 0.000 0.471 90 V N 3.077 123.005 119.914 0.022 0.000 2.459 90 V HA 0.378 4.498 4.120 0.000 0.000 0.295 90 V C 0.355 176.400 176.094 -0.082 0.000 1.029 90 V CA -0.816 61.483 62.300 -0.001 0.000 0.874 90 V CB 1.732 33.626 31.823 0.118 0.000 0.985 90 V HN 0.595 nan 8.190 nan 0.000 0.438 91 I N 4.665 125.134 120.570 -0.169 0.000 2.662 91 I HA 0.326 4.496 4.170 0.000 0.000 0.285 91 I C 1.411 177.410 176.117 -0.198 0.000 1.161 91 I CA 1.409 62.556 61.300 -0.256 0.000 1.415 91 I CB 0.091 37.876 38.000 -0.359 0.000 1.385 91 I HN 1.002 nan 8.210 nan 0.000 0.552 92 G N 4.776 113.455 108.800 -0.201 0.000 2.201 92 G HA2 -0.332 3.628 3.960 0.000 0.000 0.212 92 G HA3 -0.332 3.628 3.960 0.000 0.000 0.212 92 G C 0.221 175.014 174.900 -0.179 0.000 0.994 92 G CA 0.295 45.289 45.100 -0.176 0.000 0.644 92 G HN 0.626 nan 8.290 nan 0.000 0.508 93 Y N 0.187 120.291 120.300 -0.326 0.000 2.921 93 Y HA 0.298 4.848 4.550 0.000 0.000 0.246 93 Y C 2.028 177.711 175.900 -0.363 0.000 1.030 93 Y CA 1.380 59.224 58.100 -0.427 0.000 1.338 93 Y CB 0.441 38.562 38.460 -0.565 0.000 1.493 93 Y HN 0.078 nan 8.280 nan 0.000 0.452 94 D N 1.126 121.448 120.400 -0.130 0.000 2.240 94 D HA 0.104 4.744 4.640 0.000 0.000 0.206 94 D C 0.213 176.402 176.300 -0.184 0.000 0.963 94 D CA 1.390 55.292 54.000 -0.163 0.000 0.863 94 D CB 0.652 41.419 40.800 -0.055 0.000 0.973 94 D HN 0.390 nan 8.370 nan 0.000 0.501 95 I N -3.133 117.320 120.570 -0.194 0.000 2.828 95 I HA 0.271 4.441 4.170 0.000 0.000 0.302 95 I C -0.507 175.453 176.117 -0.261 0.000 1.101 95 I CA -1.022 60.146 61.300 -0.220 0.000 1.031 95 I CB 2.612 40.467 38.000 -0.243 0.000 1.231 95 I HN -0.330 nan 8.210 nan 0.000 0.427 96 L N 1.827 122.899 121.223 -0.252 0.000 3.737 96 L HA -0.189 4.152 4.340 0.000 0.000 0.418 96 L C 0.825 177.586 176.870 -0.182 0.000 1.216 96 L CA 1.074 55.769 54.840 -0.242 0.000 0.915 96 L CB -1.989 39.822 42.059 -0.412 0.000 1.834 96 L HN 0.911 nan 8.230 nan 0.000 0.943 97 R N 0.047 120.437 120.500 -0.183 0.000 2.566 97 R HA 0.163 4.503 4.340 0.000 0.000 0.273 97 R C 0.618 176.837 176.300 -0.134 0.000 0.981 97 R CA 0.883 56.862 56.100 -0.200 0.000 1.091 97 R CB 0.490 30.641 30.300 -0.249 0.000 0.924 97 R HN 0.310 nan 8.270 nan 0.000 0.411 98 S N 4.447 120.066 115.700 -0.135 0.000 2.525 98 S HA 0.294 4.764 4.470 0.000 0.000 0.278 98 S C -1.409 173.154 174.600 -0.062 0.000 1.234 98 S CA -1.876 56.281 58.200 -0.071 0.000 1.058 98 S CB 1.421 64.588 63.200 -0.055 0.000 0.983 98 S HN 0.617 nan 8.310 nan 0.000 0.495 99 P HA -0.116 nan 4.420 nan 0.000 0.218 99 P C 0.724 178.029 177.300 0.007 0.000 1.148 99 P CA 1.103 64.196 63.100 -0.011 0.000 0.822 99 P CB 0.157 31.863 31.700 0.010 0.000 0.784 100 E N -0.284 119.931 120.200 0.025 0.000 2.267 100 E HA -0.101 4.249 4.350 0.000 0.000 0.197 100 E C 2.004 178.656 176.600 0.087 0.000 0.998 100 E CA 0.597 57.035 56.400 0.064 0.000 0.830 100 E CB -1.107 28.642 29.700 0.081 0.000 0.751 100 E HN 0.120 nan 8.360 nan 0.000 0.491 101 V N 1.065 120.989 119.914 0.017 0.000 2.379 101 V HA -0.196 3.924 4.120 0.000 0.000 0.245 101 V C 1.506 177.642 176.094 0.071 0.000 1.044 101 V CA 1.838 64.145 62.300 0.012 0.000 1.036 101 V CB -0.305 31.384 31.823 -0.223 0.000 0.664 101 V HN 0.253 nan 8.190 nan 0.000 0.453 102 D N -0.030 120.370 120.400 0.001 0.000 2.224 102 D HA -0.098 4.542 4.640 0.000 0.000 0.205 102 D C 2.065 178.394 176.300 0.049 0.000 0.965 102 D CA 0.877 54.881 54.000 0.006 0.000 0.852 102 D CB 0.020 40.802 40.800 -0.029 0.000 0.947 102 D HN 0.447 nan 8.370 nan 0.000 0.494 103 K N 0.719 121.158 120.400 0.065 0.000 2.314 103 K HA 0.156 4.477 4.320 0.000 0.000 0.198 103 K C 0.915 177.586 176.600 0.118 0.000 1.045 103 K CA -0.123 56.211 56.287 0.079 0.000 0.988 103 K CB 0.451 32.991 32.500 0.067 0.000 0.783 103 K HN -0.053 nan 8.250 nan 0.000 0.484 104 A N 2.488 125.403 122.820 0.160 0.000 2.546 104 A HA 0.020 4.340 4.320 0.000 0.000 0.243 104 A C -0.487 177.261 177.584 0.273 0.000 1.063 104 A CA 0.276 52.445 52.037 0.220 0.000 0.757 104 A CB 0.004 19.179 19.000 0.291 0.000 0.991 104 A HN 0.084 nan 8.150 nan 0.000 0.503 105 K N 3.172 123.715 120.400 0.238 0.000 2.164 105 K HA 0.595 4.915 4.320 0.000 0.000 0.258 105 K C -2.865 173.761 176.600 0.043 0.000 0.951 105 K CA -1.820 54.571 56.287 0.174 0.000 0.844 105 K CB 0.379 32.927 32.500 0.080 0.000 1.099 105 K HN 0.356 nan 8.250 nan 0.000 0.435 106 P HA 0.051 nan 4.420 nan 0.000 0.267 106 P C 0.008 177.110 177.300 -0.329 0.000 1.200 106 P CA -0.113 62.560 63.100 -0.712 0.000 0.772 106 P CB 0.520 31.841 31.700 -0.631 0.000 0.855 107 L N 1.389 122.412 121.223 -0.333 0.000 2.253 107 L HA 0.182 4.523 4.340 0.000 0.000 0.205 107 L C 0.625 177.602 176.870 0.178 0.000 1.078 107 L CA 0.817 55.648 54.840 -0.015 0.000 0.805 107 L CB -0.240 41.886 42.059 0.112 0.000 0.963 107 L HN 0.504 nan 8.230 nan 0.000 0.459 108 F N -2.723 117.098 119.950 -0.214 0.000 3.569 108 F HA 0.494 5.021 4.527 0.000 0.000 0.328 108 F C -0.976 174.719 175.800 -0.176 0.000 1.077 108 F CA -1.107 56.798 58.000 -0.158 0.000 0.832 108 F CB 0.840 39.775 39.000 -0.108 0.000 1.588 108 F HN -0.232 nan 8.300 nan 0.000 0.482 109 T N -1.437 113.123 114.554 0.010 0.000 2.900 109 T HA 0.673 5.023 4.350 0.000 0.000 0.303 109 T C -1.625 173.105 174.700 0.050 0.000 1.142 109 T CA -0.470 61.559 62.100 -0.119 0.000 1.007 109 T CB 2.282 71.105 68.868 -0.075 0.000 1.156 109 T HN 0.997 nan 8.240 nan 0.000 0.490 110 E N 0.985 121.175 120.200 -0.016 0.000 2.210 110 E HA 0.540 4.890 4.350 0.000 0.000 0.266 110 E C -0.704 175.923 176.600 0.043 0.000 0.883 110 E CA -0.446 55.991 56.400 0.062 0.000 0.761 110 E CB 1.701 31.439 29.700 0.063 0.000 1.156 110 E HN 0.751 nan 8.360 nan 0.000 0.412 111 T N 3.999 118.587 114.554 0.056 0.000 2.870 111 T HA 0.195 4.545 4.350 0.000 0.000 0.300 111 T C -0.068 174.671 174.700 0.064 0.000 0.989 111 T CA -0.260 61.864 62.100 0.041 0.000 1.139 111 T CB 0.600 69.490 68.868 0.038 0.000 0.920 111 T HN 0.410 nan 8.240 nan 0.000 0.537 112 Q N 1.340 121.159 119.800 0.032 0.000 2.195 112 Q HA 0.258 4.598 4.340 0.000 0.000 0.250 112 Q C 1.384 177.402 176.000 0.031 0.000 0.988 112 Q CA -1.070 54.771 55.803 0.063 0.000 0.911 112 Q CB 1.105 29.841 28.738 -0.004 0.000 1.258 112 Q HN 0.907 nan 8.270 nan 0.000 0.475 113 W N 1.373 122.707 121.300 0.058 0.000 2.331 113 W HA -0.177 4.483 4.660 0.000 0.000 0.291 113 W C 0.320 176.853 176.519 0.023 0.000 1.214 113 W CA 1.782 59.160 57.345 0.056 0.000 1.228 113 W CB -0.441 29.080 29.460 0.103 0.000 1.135 113 W HN 0.697 nan 8.180 nan 0.000 0.537 114 D N -0.691 119.102 120.400 -1.011 0.000 2.328 114 D HA 0.194 4.834 4.640 0.000 0.000 0.226 114 D C 1.899 177.947 176.300 -0.420 0.000 1.066 114 D CA 0.794 54.216 54.000 -0.964 0.000 0.861 114 D CB -0.586 39.394 40.800 -1.368 0.000 0.912 114 D HN 0.333 nan 8.370 nan 0.000 0.521 115 G N 0.310 108.958 108.800 -0.253 0.000 2.225 115 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 115 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 115 G C 0.446 175.273 174.900 -0.122 0.000 0.988 115 G CA 0.402 45.419 45.100 -0.138 0.000 0.625 115 G HN 0.834 nan 8.290 nan 0.000 0.527 116 S N 0.446 116.046 115.700 -0.166 0.000 2.580 116 S HA 0.587 5.058 4.470 0.000 0.000 0.274 116 S C -0.112 174.448 174.600 -0.067 0.000 1.329 116 S CA -0.373 57.760 58.200 -0.112 0.000 1.036 116 S CB 1.870 64.992 63.200 -0.130 0.000 0.919 116 S HN 0.247 nan 8.310 nan 0.000 0.515 117 E N 1.465 121.639 120.200 -0.043 0.000 2.130 117 E HA 0.257 4.607 4.350 0.000 0.000 0.284 117 E C -0.772 175.810 176.600 -0.030 0.000 1.018 117 E CA -0.596 55.786 56.400 -0.030 0.000 0.817 117 E CB 1.328 31.010 29.700 -0.030 0.000 1.078 117 E HN 0.627 nan 8.360 nan 0.000 0.396 118 L N 6.759 127.969 121.223 -0.021 0.000 2.295 118 L HA 0.262 4.602 4.340 0.000 0.000 0.288 118 L C -2.322 174.470 176.870 -0.130 0.000 1.079 118 L CA -1.724 53.105 54.840 -0.019 0.000 0.830 118 L CB 0.463 42.549 42.059 0.045 0.000 1.200 118 L HN 0.153 nan 8.230 nan 0.000 0.438 119 P HA 0.083 nan 4.420 nan 0.000 0.268 119 P C -0.911 176.064 177.300 -0.542 0.000 1.204 119 P CA -0.038 62.839 63.100 -0.372 0.000 0.768 119 P CB 0.828 32.349 31.700 -0.298 0.000 0.842 120 I N 4.437 124.511 120.570 -0.826 0.000 2.354 120 I HA 0.328 4.499 4.170 0.000 0.000 0.292 120 I C 0.281 175.877 176.117 -0.867 0.000 0.989 120 I CA -0.811 59.992 61.300 -0.829 0.000 1.188 120 I CB 0.263 37.542 38.000 -1.200 0.000 1.342 120 I HN 0.347 nan 8.210 nan 0.000 0.457 121 Y N 2.528 122.436 120.300 -0.653 0.000 2.650 121 Y HA 0.372 4.923 4.550 0.000 0.000 0.331 121 Y C 0.301 176.040 175.900 -0.268 0.000 1.082 121 Y CA -0.998 56.743 58.100 -0.598 0.000 1.171 121 Y CB 0.959 38.638 38.460 -1.301 0.000 1.326 121 Y HN 0.442 nan 8.280 nan 0.000 0.513 122 D N 0.265 120.737 120.400 0.121 0.000 2.280 122 D HA 0.357 4.997 4.640 0.000 0.000 0.243 122 D C 0.148 176.656 176.300 0.348 0.000 1.129 122 D CA -0.187 53.934 54.000 0.202 0.000 0.848 122 D CB 1.486 42.404 40.800 0.198 0.000 1.107 122 D HN 0.650 nan 8.370 nan 0.000 0.471 123 A N 4.283 127.279 122.820 0.293 0.000 2.265 123 A HA -0.008 4.313 4.320 0.000 0.000 0.213 123 A C 1.849 179.543 177.584 0.183 0.000 1.255 123 A CA 0.289 52.508 52.037 0.305 0.000 0.862 123 A CB -0.384 18.716 19.000 0.166 0.000 0.852 123 A HN 0.557 nan 8.150 nan 0.000 0.484 124 K N 1.028 121.555 120.400 0.212 0.000 2.063 124 K HA -0.104 4.216 4.320 0.000 0.000 0.208 124 K C -1.051 175.643 176.600 0.156 0.000 1.048 124 K CA 2.042 58.446 56.287 0.194 0.000 0.928 124 K CB -1.016 31.619 32.500 0.225 0.000 0.713 124 K HN 0.341 nan 8.250 nan 0.000 0.442 125 P HA -0.150 nan 4.420 nan 0.000 0.215 125 P C 0.901 178.199 177.300 -0.002 0.000 1.153 125 P CA 1.057 64.203 63.100 0.076 0.000 0.853 125 P CB 0.067 31.807 31.700 0.066 0.000 0.788 126 L N -0.930 120.265 121.223 -0.047 0.000 2.141 126 L HA -0.131 4.209 4.340 0.000 0.000 0.209 126 L C 2.464 179.285 176.870 -0.081 0.000 1.094 126 L CA 1.745 56.523 54.840 -0.103 0.000 0.763 126 L CB -1.586 40.388 42.059 -0.142 0.000 0.908 126 L HN 0.017 nan 8.230 nan 0.000 0.437 127 Q N -0.636 119.127 119.800 -0.063 0.000 2.016 127 Q HA -0.196 4.145 4.340 0.000 0.000 0.200 127 Q C 1.803 177.808 176.000 0.008 0.000 0.978 127 Q CA 1.558 57.278 55.803 -0.139 0.000 0.833 127 Q CB -0.170 28.361 28.738 -0.345 0.000 0.895 127 Q HN 0.454 nan 8.270 nan 0.000 0.427 128 D N 0.683 121.159 120.400 0.128 0.000 2.123 128 D HA -0.160 4.480 4.640 0.000 0.000 0.196 128 D C 1.801 178.154 176.300 0.089 0.000 0.992 128 D CA 1.312 55.415 54.000 0.172 0.000 0.833 128 D CB -0.326 40.566 40.800 0.154 0.000 0.954 128 D HN 0.268 nan 8.370 nan 0.000 0.455 129 A N 1.053 123.887 122.820 0.024 0.000 1.873 129 A HA -0.214 4.106 4.320 0.000 0.000 0.218 129 A C 2.201 179.761 177.584 -0.041 0.000 1.193 129 A CA 1.477 53.503 52.037 -0.019 0.000 0.629 129 A CB -0.961 17.986 19.000 -0.088 0.000 0.826 129 A HN 0.261 nan 8.150 nan 0.000 0.447 130 L N 0.017 121.177 121.223 -0.105 0.000 2.042 130 L HA -0.148 4.192 4.340 0.000 0.000 0.210 130 L C 2.416 179.235 176.870 -0.086 0.000 1.076 130 L CA 2.034 56.745 54.840 -0.215 0.000 0.749 130 L CB -0.471 41.417 42.059 -0.284 0.000 0.893 130 L HN 0.192 nan 8.230 nan 0.000 0.432 131 V N -0.468 119.470 119.914 0.041 0.000 2.407 131 V HA -0.229 3.891 4.120 0.000 0.000 0.248 131 V C 2.559 178.746 176.094 0.154 0.000 1.055 131 V CA 1.709 64.085 62.300 0.125 0.000 1.049 131 V CB -0.769 31.145 31.823 0.153 0.000 0.662 131 V HN 0.455 nan 8.190 nan 0.000 0.455 132 E N -0.735 119.564 120.200 0.164 0.000 2.153 132 E HA -0.218 4.132 4.350 0.000 0.000 0.194 132 E C 2.004 178.848 176.600 0.407 0.000 0.988 132 E CA 1.514 58.071 56.400 0.261 0.000 0.811 132 E CB -0.203 29.663 29.700 0.276 0.000 0.746 132 E HN 0.769 nan 8.360 nan 0.000 0.466 133 Y N -0.085 120.306 120.300 0.152 0.000 2.201 133 Y HA 0.010 4.560 4.550 0.000 0.000 0.292 133 Y C 2.078 178.246 175.900 0.447 0.000 1.119 133 Y CA 1.086 59.319 58.100 0.222 0.000 1.127 133 Y CB -0.431 37.964 38.460 -0.108 0.000 1.019 133 Y HN -0.075 nan 8.280 nan 0.000 0.514 134 F N 0.193 120.256 119.950 0.187 0.000 2.259 134 F HA 0.124 4.651 4.527 0.000 0.000 0.298 134 F C 1.568 177.401 175.800 0.055 0.000 1.088 134 F CA 0.388 58.455 58.000 0.111 0.000 1.358 134 F CB -0.421 38.672 39.000 0.155 0.000 1.040 134 F HN 0.272 nan 8.300 nan 0.000 0.505 135 G N 0.700 109.640 108.800 0.233 0.000 2.796 135 G HA2 -0.178 3.782 3.960 0.000 0.000 0.571 135 G HA3 -0.178 3.782 3.960 0.000 0.000 0.571 135 G C -0.365 174.576 174.900 0.069 0.000 1.370 135 G CA -0.484 44.659 45.100 0.072 0.000 0.856 135 G HN 0.372 nan 8.290 nan 0.000 0.538 136 T N -2.774 111.776 114.554 -0.006 0.000 2.922 136 T HA 0.708 5.058 4.350 0.000 0.000 0.281 136 T C 1.134 175.781 174.700 -0.089 0.000 1.005 136 T CA 0.553 62.640 62.100 -0.021 0.000 0.982 136 T CB 2.026 70.883 68.868 -0.020 0.000 1.158 136 T HN 0.730 nan 8.240 nan 0.000 0.566 137 E N -0.158 119.988 120.200 -0.091 0.000 2.110 137 E HA -0.183 4.167 4.350 0.000 0.000 0.193 137 E C 1.778 178.302 176.600 -0.127 0.000 0.988 137 E CA 1.513 57.832 56.400 -0.134 0.000 0.804 137 E CB -0.009 29.632 29.700 -0.098 0.000 0.745 137 E HN 0.652 nan 8.360 nan 0.000 0.458 138 Q N 0.012 119.758 119.800 -0.090 0.000 2.376 138 Q HA 0.018 4.358 4.340 0.000 0.000 0.206 138 Q C -0.185 175.767 176.000 -0.080 0.000 0.921 138 Q CA 0.541 56.297 55.803 -0.078 0.000 0.911 138 Q CB 0.608 29.312 28.738 -0.056 0.000 1.032 138 Q HN -0.029 nan 8.270 nan 0.000 0.510 139 D N 0.352 120.700 120.400 -0.087 0.000 2.502 139 D HA 0.159 4.799 4.640 0.000 0.000 0.301 139 D C -0.948 175.281 176.300 -0.118 0.000 1.202 139 D CA -0.257 53.686 54.000 -0.096 0.000 0.878 139 D CB 0.185 40.935 40.800 -0.082 0.000 1.062 139 D HN 0.027 nan 8.370 nan 0.000 0.499 140 R N 1.394 121.818 120.500 -0.127 0.000 2.438 140 R HA 0.440 4.780 4.340 0.000 0.000 0.287 140 R C 1.020 177.266 176.300 -0.090 0.000 1.077 140 R CA 0.065 56.098 56.100 -0.112 0.000 1.034 140 R CB 1.761 31.945 30.300 -0.193 0.000 0.993 140 R HN 0.230 nan 8.270 nan 0.000 0.459 141 R N 0.565 121.026 120.500 -0.065 0.000 2.400 141 R HA 0.254 4.595 4.340 0.000 0.000 0.112 141 R C 0.220 176.284 176.300 -0.394 0.000 1.488 141 R CA -0.717 55.185 56.100 -0.330 0.000 1.275 141 R CB 0.210 30.285 30.300 -0.375 0.000 1.084 141 R HN 0.535 nan 8.270 nan 0.000 0.426 142 H N 1.934 120.976 119.070 -0.046 0.000 2.595 142 H HA 0.110 4.666 4.556 0.000 0.000 0.264 142 H C -0.692 174.527 175.328 -0.182 0.000 1.503 142 H CA -0.267 55.660 56.048 -0.201 0.000 1.142 142 H CB -0.804 28.656 29.762 -0.504 0.000 1.554 142 H HN 0.308 nan 8.280 nan 0.000 0.501 143 Y N -0.310 119.862 120.300 -0.213 0.000 2.330 143 Y HA 0.425 4.975 4.550 0.000 0.000 0.341 143 Y C -2.373 173.269 175.900 -0.430 0.000 1.278 143 Y CA -3.222 54.572 58.100 -0.509 0.000 1.453 143 Y CB -0.640 37.629 38.460 -0.319 0.000 1.342 143 Y HN -0.027 nan 8.280 nan 0.000 0.590 144 P HA 0.178 nan 4.420 nan 0.000 0.267 144 P C -0.824 176.333 177.300 -0.239 0.000 1.200 144 P CA 0.109 63.034 63.100 -0.293 0.000 0.772 144 P CB 0.451 32.028 31.700 -0.205 0.000 0.855 145 A N 4.487 127.199 122.820 -0.179 0.000 2.498 145 A HA 0.253 4.573 4.320 0.000 0.000 0.239 145 A C -2.004 175.561 177.584 -0.032 0.000 1.068 145 A CA -0.900 51.057 52.037 -0.133 0.000 0.766 145 A CB -1.210 17.749 19.000 -0.068 0.000 1.003 145 A HN 0.412 nan 8.150 nan 0.000 0.497 146 P HA 0.255 nan 4.420 nan 0.000 0.260 146 P C 0.923 178.234 177.300 0.018 0.000 1.207 146 P CA 1.905 65.032 63.100 0.045 0.000 0.780 146 P CB 0.416 32.153 31.700 0.062 0.000 0.789 147 G N 2.254 111.049 108.800 -0.009 0.000 2.157 147 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 147 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 147 G C 0.405 175.298 174.900 -0.011 0.000 0.979 147 G CA 0.159 45.244 45.100 -0.025 0.000 0.650 147 G HN 0.693 nan 8.290 nan 0.000 0.529 148 S N -0.507 115.193 115.700 -0.000 0.000 2.600 148 S HA 0.687 5.157 4.470 0.000 0.000 0.265 148 S C -0.157 174.441 174.600 -0.005 0.000 1.325 148 S CA -0.390 57.859 58.200 0.082 0.000 1.002 148 S CB 1.083 64.314 63.200 0.052 0.000 0.921 148 S HN 0.450 nan 8.310 nan 0.000 0.554 149 F N 1.164 121.123 119.950 0.015 0.000 2.361 149 F HA 0.477 5.004 4.527 0.000 0.000 0.364 149 F C -0.125 175.695 175.800 0.033 0.000 1.120 149 F CA -1.128 56.884 58.000 0.020 0.000 1.102 149 F CB 1.007 40.017 39.000 0.016 0.000 1.183 149 F HN 0.351 nan 8.300 nan 0.000 0.476 150 I N 5.063 125.692 120.570 0.098 0.000 2.355 150 I HA 0.222 4.392 4.170 0.000 0.000 0.288 150 I C -0.194 175.993 176.117 0.117 0.000 0.999 150 I CA -0.789 60.580 61.300 0.115 0.000 1.163 150 I CB 1.256 39.306 38.000 0.082 0.000 1.316 150 I HN 0.169 nan 8.210 nan 0.000 0.454 151 V N 7.001 126.998 119.914 0.139 0.000 2.614 151 V HA 0.334 4.454 4.120 0.000 0.000 0.291 151 V C -0.258 175.929 176.094 0.156 0.000 1.049 151 V CA 0.279 62.637 62.300 0.097 0.000 1.038 151 V CB 1.106 32.944 31.823 0.025 0.000 0.980 151 V HN 0.936 nan 8.190 nan 0.000 0.481 152 C N 5.351 124.717 119.300 0.109 0.000 2.698 152 C HA 0.722 5.182 4.460 0.000 0.000 0.309 152 C C 0.495 175.529 174.990 0.074 0.000 1.186 152 C CA -0.933 58.173 59.018 0.147 0.000 1.474 152 C CB 1.107 28.888 27.740 0.068 0.000 2.020 152 C HN 1.049 nan 8.230 nan 0.000 0.474 153 A N 4.279 127.161 122.820 0.103 0.000 2.805 153 A HA 0.453 4.773 4.320 0.000 0.000 0.301 153 A C 0.306 177.831 177.584 -0.097 0.000 1.557 153 A CA -0.031 52.002 52.037 -0.007 0.000 1.254 153 A CB -0.404 18.583 19.000 -0.023 0.000 1.114 153 A HN 0.913 nan 8.150 nan 0.000 0.553 154 N N 1.486 120.151 118.700 -0.060 0.000 2.381 154 N HA 0.728 5.468 4.740 0.000 0.000 0.294 154 N C -0.905 174.568 175.510 -0.060 0.000 1.216 154 N CA -0.656 52.351 53.050 -0.072 0.000 0.803 154 N CB 1.957 40.416 38.487 -0.047 0.000 1.372 154 N HN 0.324 nan 8.380 nan 0.000 0.500 155 K N -1.338 119.022 120.400 -0.066 0.000 2.533 155 K HA 0.739 5.059 4.320 0.000 0.000 0.284 155 K C -1.284 175.277 176.600 -0.065 0.000 1.025 155 K CA -0.700 55.551 56.287 -0.061 0.000 0.900 155 K CB 2.371 34.830 32.500 -0.068 0.000 1.519 155 K HN 0.899 nan 8.250 nan 0.000 0.432 156 G N -0.322 108.436 108.800 -0.071 0.000 2.451 156 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 156 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 156 G C -2.138 172.708 174.900 -0.089 0.000 1.427 156 G CA -0.395 44.660 45.100 -0.076 0.000 0.792 156 G HN 0.457 nan 8.290 nan 0.000 0.498 157 V N -0.689 119.169 119.914 -0.092 0.000 2.932 157 V HA 0.851 4.971 4.120 0.000 0.000 0.307 157 V C -0.780 175.282 176.094 -0.054 0.000 1.147 157 V CA -0.298 61.946 62.300 -0.092 0.000 0.951 157 V CB 2.280 34.006 31.823 -0.162 0.000 1.031 157 V HN 1.044 nan 8.190 nan 0.000 0.426 158 T N 5.059 119.592 114.554 -0.036 0.000 2.856 158 T HA 0.913 5.263 4.350 0.000 0.000 0.283 158 T C -0.556 174.140 174.700 -0.007 0.000 1.008 158 T CA 0.167 62.258 62.100 -0.015 0.000 0.997 158 T CB 1.493 70.353 68.868 -0.013 0.000 0.992 158 T HN 1.365 nan 8.240 nan 0.000 0.454 159 A N 2.428 125.252 122.820 0.007 0.000 2.594 159 A HA 0.752 5.072 4.320 0.000 0.000 0.295 159 A C -1.089 176.501 177.584 0.009 0.000 1.071 159 A CA -0.794 51.249 52.037 0.011 0.000 0.685 159 A CB 1.626 20.645 19.000 0.032 0.000 1.285 159 A HN 0.756 nan 8.150 nan 0.000 0.405 160 E N 0.859 121.054 120.200 -0.009 0.000 2.221 160 E HA 0.615 4.965 4.350 0.000 0.000 0.268 160 E C -0.831 175.740 176.600 -0.048 0.000 0.933 160 E CA -0.779 55.610 56.400 -0.019 0.000 0.809 160 E CB 1.452 31.138 29.700 -0.023 0.000 1.190 160 E HN 0.578 nan 8.360 nan 0.000 0.406 161 R N 4.538 125.010 120.500 -0.047 0.000 2.435 161 R HA 0.379 4.719 4.340 0.000 0.000 0.308 161 R C -2.659 173.601 176.300 -0.068 0.000 0.975 161 R CA -1.993 54.050 56.100 -0.094 0.000 0.867 161 R CB 1.566 31.831 30.300 -0.059 0.000 1.171 161 R HN 0.402 nan 8.270 nan 0.000 0.470 162 P HA 0.003 nan 4.420 nan 0.000 0.272 162 P C -0.869 176.414 177.300 -0.029 0.000 1.254 162 P CA -0.105 62.964 63.100 -0.052 0.000 0.795 162 P CB 0.555 32.219 31.700 -0.061 0.000 1.022 163 K N 1.722 122.114 120.400 -0.013 0.000 2.121 163 K HA 0.072 4.392 4.320 0.000 0.000 0.235 163 K C -0.094 176.510 176.600 0.006 0.000 1.200 163 K CA 0.286 56.575 56.287 0.002 0.000 1.115 163 K CB -1.270 31.232 32.500 0.003 0.000 1.474 163 K HN 0.367 nan 8.250 nan 0.000 0.295 164 N N 0.608 119.318 118.700 0.015 0.000 2.690 164 N HA -0.257 4.483 4.740 0.000 0.000 0.249 164 N C -0.145 175.373 175.510 0.014 0.000 1.125 164 N CA 1.145 54.214 53.050 0.032 0.000 0.794 164 N CB -0.778 37.734 38.487 0.042 0.000 1.152 164 N HN 0.634 nan 8.380 nan 0.000 0.571 165 D N -0.506 119.888 120.400 -0.010 0.000 2.449 165 D HA 0.180 4.820 4.640 0.000 0.000 0.236 165 D C 1.165 177.455 176.300 -0.018 0.000 1.149 165 D CA 0.837 54.828 54.000 -0.015 0.000 0.878 165 D CB 0.822 41.607 40.800 -0.026 0.000 1.198 165 D HN 0.297 nan 8.370 nan 0.000 0.446 166 A N 3.314 126.129 122.820 -0.009 0.000 1.874 166 A HA -0.103 4.217 4.320 0.000 0.000 0.214 166 A C 1.038 178.609 177.584 -0.021 0.000 1.189 166 A CA 0.684 52.718 52.037 -0.006 0.000 0.615 166 A CB -0.045 18.955 19.000 0.000 0.000 0.830 166 A HN 0.632 nan 8.150 nan 0.000 0.443 167 D N 0.180 120.565 120.400 -0.024 0.000 2.383 167 D HA 0.238 4.878 4.640 0.000 0.000 0.245 167 D C 0.643 176.915 176.300 -0.046 0.000 1.263 167 D CA 0.126 54.108 54.000 -0.030 0.000 0.936 167 D CB 0.030 40.816 40.800 -0.023 0.000 1.053 167 D HN 0.275 nan 8.370 nan 0.000 0.507 168 M N 2.357 121.919 119.600 -0.063 0.000 2.633 168 M HA 0.029 4.509 4.480 0.000 0.000 0.226 168 M C 0.240 176.498 176.300 -0.070 0.000 1.137 168 M CA -0.080 55.166 55.300 -0.091 0.000 1.020 168 M CB -0.314 32.199 32.600 -0.145 0.000 1.675 168 M HN 0.190 nan 8.290 nan 0.000 0.500 169 K N -0.838 119.533 120.400 -0.048 0.000 0.920 169 K HA -0.203 4.117 4.320 0.000 0.000 0.792 169 K C -1.627 174.952 176.600 -0.035 0.000 1.965 169 K CA 0.812 57.077 56.287 -0.036 0.000 1.409 169 K CB -1.641 30.839 32.500 -0.034 0.000 2.594 169 K HN 0.067 nan 8.250 nan 0.000 0.329 170 P HA -0.131 nan 4.420 nan 0.000 0.199 170 P C 0.956 178.245 177.300 -0.020 0.000 1.118 170 P CA 2.051 65.139 63.100 -0.019 0.000 0.913 170 P CB -0.165 31.528 31.700 -0.012 0.000 0.738 171 G N -0.064 108.727 108.800 -0.015 0.000 3.374 171 G HA2 0.036 3.996 3.960 0.000 0.000 0.252 171 G HA3 0.036 3.996 3.960 0.000 0.000 0.252 171 G C 0.563 175.453 174.900 -0.017 0.000 1.326 171 G CA -0.141 44.953 45.100 -0.010 0.000 1.133 171 G HN 0.404 nan 8.290 nan 0.000 0.528 172 Q N -1.053 118.725 119.800 -0.037 0.000 2.166 172 Q HA 0.709 5.049 4.340 0.000 0.000 0.226 172 Q C 0.273 176.229 176.000 -0.073 0.000 0.989 172 Q CA -0.371 55.398 55.803 -0.056 0.000 0.966 172 Q CB 1.942 30.630 28.738 -0.082 0.000 1.173 172 Q HN 0.270 nan 8.270 nan 0.000 0.509 173 G N -1.215 107.521 108.800 -0.106 0.000 2.489 173 G HA2 0.238 4.198 3.960 0.000 0.000 0.305 173 G HA3 0.238 4.198 3.960 0.000 0.000 0.305 173 G C -1.299 173.502 174.900 -0.164 0.000 1.311 173 G CA -0.482 44.548 45.100 -0.117 0.000 0.813 173 G HN 0.574 nan 8.290 nan 0.000 0.480 174 Y N 0.032 120.370 120.300 0.063 0.000 2.343 174 Y HA 0.423 4.973 4.550 0.000 0.000 0.294 174 Y C 1.837 177.850 175.900 0.187 0.000 1.122 174 Y CA 1.057 59.215 58.100 0.097 0.000 1.173 174 Y CB 0.567 39.064 38.460 0.062 0.000 1.077 174 Y HN 0.720 nan 8.280 nan 0.000 0.542 175 G N -0.761 108.310 108.800 0.451 0.000 2.658 175 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 175 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 175 G C -1.956 173.195 174.900 0.419 0.000 1.320 175 G CA -0.555 44.812 45.100 0.445 0.000 0.933 175 G HN -0.157 nan 8.290 nan 0.000 0.476 176 V N 1.629 121.766 119.914 0.370 0.000 2.760 176 V HA 0.875 4.995 4.120 0.000 0.000 0.309 176 V C -1.435 174.878 176.094 0.366 0.000 1.077 176 V CA -0.728 61.741 62.300 0.281 0.000 0.910 176 V CB 1.644 33.554 31.823 0.144 0.000 1.008 176 V HN 0.875 nan 8.190 nan 0.000 0.424 177 W N 4.528 125.953 121.300 0.209 0.000 2.962 177 W HA 0.879 5.540 4.660 0.000 0.000 0.341 177 W C -1.074 175.557 176.519 0.187 0.000 1.155 177 W CA -0.617 56.858 57.345 0.217 0.000 1.165 177 W CB 1.281 30.843 29.460 0.170 0.000 1.435 177 W HN 0.702 nan 8.180 nan 0.000 0.546 178 S N 0.870 116.826 115.700 0.427 0.000 2.588 178 S HA 0.912 5.382 4.470 0.000 0.000 0.275 178 S C -1.137 173.709 174.600 0.409 0.000 1.130 178 S CA -0.709 57.612 58.200 0.202 0.000 0.855 178 S CB 1.936 65.176 63.200 0.067 0.000 1.116 178 S HN 1.299 nan 8.310 nan 0.000 0.472 179 A N 0.988 123.935 122.820 0.212 0.000 2.539 179 A HA 0.883 5.203 4.320 0.000 0.000 0.296 179 A C -1.419 176.097 177.584 -0.112 0.000 1.073 179 A CA -0.784 51.246 52.037 -0.011 0.000 0.700 179 A CB 1.363 20.334 19.000 -0.049 0.000 1.296 179 A HN 1.224 nan 8.150 nan 0.000 0.405 180 I N 0.517 120.960 120.570 -0.212 0.000 2.607 180 I HA 0.710 4.881 4.170 0.000 0.000 0.290 180 I C -0.603 175.432 176.117 -0.136 0.000 1.129 180 I CA -0.581 60.630 61.300 -0.148 0.000 1.042 180 I CB 1.896 39.806 38.000 -0.149 0.000 1.242 180 I HN 0.975 nan 8.210 nan 0.000 0.421 181 A N 7.396 130.177 122.820 -0.066 0.000 2.353 181 A HA 0.706 5.026 4.320 0.000 0.000 0.299 181 A C -1.525 176.002 177.584 -0.094 0.000 1.089 181 A CA -0.430 51.555 52.037 -0.086 0.000 0.736 181 A CB 1.323 20.243 19.000 -0.134 0.000 1.195 181 A HN 0.599 nan 8.150 nan 0.000 0.447 182 I N 1.959 122.414 120.570 -0.192 0.000 2.354 182 I HA 0.604 4.774 4.170 0.000 0.000 0.292 182 I C -0.404 175.321 176.117 -0.653 0.000 0.989 182 I CA 0.029 60.971 61.300 -0.596 0.000 1.188 182 I CB 1.817 39.360 38.000 -0.761 0.000 1.342 182 I HN 0.400 nan 8.210 nan 0.000 0.457 183 S N 7.454 122.655 115.700 -0.833 0.000 2.596 183 S HA 0.554 5.024 4.470 0.000 0.000 0.318 183 S C -0.804 173.425 174.600 -0.618 0.000 1.097 183 S CA -0.323 57.452 58.200 -0.708 0.000 1.080 183 S CB 0.403 62.961 63.200 -1.070 0.000 0.991 183 S HN 0.351 nan 8.310 nan 0.000 0.471 184 F N 2.340 122.251 119.950 -0.065 0.000 2.420 184 F HA 0.544 5.071 4.527 0.000 0.000 0.352 184 F C 0.960 176.927 175.800 0.278 0.000 1.108 184 F CA -0.737 57.279 58.000 0.027 0.000 1.162 184 F CB 0.563 39.498 39.000 -0.108 0.000 1.118 184 F HN 0.623 nan 8.300 nan 0.000 0.510 185 A N 4.135 127.227 122.820 0.453 0.000 2.407 185 A HA 0.213 4.533 4.320 0.000 0.000 0.248 185 A C 1.331 179.044 177.584 0.214 0.000 1.082 185 A CA -0.403 51.826 52.037 0.320 0.000 0.785 185 A CB 0.400 19.531 19.000 0.218 0.000 1.020 185 A HN 0.960 nan 8.150 nan 0.000 0.489 186 K N -0.099 120.374 120.400 0.123 0.000 2.097 186 K HA -0.092 4.228 4.320 0.000 0.000 0.205 186 K C -0.226 176.421 176.600 0.078 0.000 1.050 186 K CA 1.472 57.816 56.287 0.095 0.000 0.938 186 K CB 0.135 32.663 32.500 0.046 0.000 0.718 186 K HN 0.753 nan 8.250 nan 0.000 0.442 187 D N -0.119 120.321 120.400 0.067 0.000 2.432 187 D HA 0.160 4.800 4.640 0.000 0.000 0.265 187 D C -2.329 174.012 176.300 0.069 0.000 1.160 187 D CA -2.489 51.546 54.000 0.059 0.000 0.911 187 D CB 1.404 42.230 40.800 0.044 0.000 1.052 187 D HN -0.190 nan 8.370 nan 0.000 0.508 188 P HA -0.069 nan 4.420 nan 0.000 0.231 188 P C 1.092 178.432 177.300 0.067 0.000 1.158 188 P CA 1.016 64.172 63.100 0.093 0.000 0.763 188 P CB 0.209 31.969 31.700 0.101 0.000 0.805 189 T N -5.158 109.426 114.554 0.051 0.000 3.057 189 T HA 0.166 4.516 4.350 0.000 0.000 0.254 189 T C 1.542 176.261 174.700 0.031 0.000 1.094 189 T CA 0.567 62.690 62.100 0.037 0.000 1.088 189 T CB -0.057 68.828 68.868 0.029 0.000 0.934 189 T HN 0.071 nan 8.240 nan 0.000 0.497 190 K N 0.364 120.785 120.400 0.034 0.000 2.312 190 K HA 0.201 4.521 4.320 0.000 0.000 0.206 190 K C -0.297 176.317 176.600 0.023 0.000 1.121 190 K CA 0.196 56.498 56.287 0.025 0.000 0.923 190 K CB 0.517 33.034 32.500 0.028 0.000 1.162 190 K HN 0.284 nan 8.250 nan 0.000 0.478 191 D N 0.816 121.238 120.400 0.037 0.000 2.198 191 D HA 0.115 4.755 4.640 0.000 0.000 0.247 191 D C -0.783 175.569 176.300 0.088 0.000 1.010 191 D CA -0.061 53.963 54.000 0.040 0.000 0.880 191 D CB 2.074 42.884 40.800 0.018 0.000 1.209 191 D HN -0.123 nan 8.370 nan 0.000 0.451 192 S N 0.476 116.242 115.700 0.109 0.000 2.585 192 S HA 0.339 4.809 4.470 0.000 0.000 0.277 192 S C 0.086 174.871 174.600 0.309 0.000 1.241 192 S CA -0.538 57.767 58.200 0.176 0.000 1.041 192 S CB 0.631 63.911 63.200 0.133 0.000 0.987 192 S HN 0.301 nan 8.310 nan 0.000 0.512 193 S N 3.481 119.318 115.700 0.228 0.000 2.593 193 S HA 0.371 4.841 4.470 0.000 0.000 0.269 193 S C -0.115 174.510 174.600 0.042 0.000 1.334 193 S CA -0.368 57.899 58.200 0.111 0.000 1.015 193 S CB 0.534 63.672 63.200 -0.103 0.000 0.912 193 S HN 0.789 nan 8.310 nan 0.000 0.541 194 M N 2.328 121.767 119.600 -0.269 0.000 2.464 194 M HA 0.569 5.049 4.480 0.000 0.000 0.308 194 M C -2.083 173.811 176.300 -0.676 0.000 1.127 194 M CA -0.571 54.441 55.300 -0.479 0.000 0.913 194 M CB 1.067 33.458 32.600 -0.348 0.000 1.689 194 M HN 0.507 nan 8.290 nan 0.000 0.445 195 F N 3.093 122.725 119.950 -0.531 0.000 2.458 195 F HA 0.654 5.181 4.527 0.000 0.000 0.336 195 F C -0.549 175.018 175.800 -0.388 0.000 1.114 195 F CA -0.596 57.168 58.000 -0.394 0.000 0.987 195 F CB 1.991 40.824 39.000 -0.279 0.000 1.130 195 F HN 0.200 nan 8.300 nan 0.000 0.458 196 V N 3.717 123.588 119.914 -0.073 0.000 2.525 196 V HA 0.383 4.503 4.120 0.000 0.000 0.299 196 V C -0.616 175.441 176.094 -0.061 0.000 1.034 196 V CA -0.838 61.403 62.300 -0.099 0.000 0.863 196 V CB 1.757 33.510 31.823 -0.116 0.000 0.999 196 V HN 0.698 nan 8.190 nan 0.000 0.423 197 E N 2.905 123.070 120.200 -0.059 0.000 2.244 197 E HA 0.686 5.037 4.350 0.000 0.000 0.266 197 E C -1.392 175.194 176.600 -0.024 0.000 0.914 197 E CA -0.800 55.566 56.400 -0.058 0.000 0.794 197 E CB 2.706 32.352 29.700 -0.089 0.000 1.210 197 E HN 0.606 nan 8.360 nan 0.000 0.414 198 D N -0.136 120.265 120.400 0.002 0.000 2.596 198 D HA 0.710 5.350 4.640 0.000 0.000 0.234 198 D C -1.859 174.370 176.300 -0.118 0.000 1.181 198 D CA -0.496 53.523 54.000 0.031 0.000 0.856 198 D CB 2.100 43.033 40.800 0.222 0.000 1.498 198 D HN 0.519 nan 8.370 nan 0.000 0.446 199 A N 0.300 122.879 122.820 -0.402 0.000 2.605 199 A HA 0.852 5.172 4.320 0.000 0.000 0.294 199 A C -0.618 176.326 177.584 -1.065 0.000 1.062 199 A CA 0.016 51.543 52.037 -0.850 0.000 0.682 199 A CB 1.620 20.376 19.000 -0.407 0.000 1.278 199 A HN 0.800 nan 8.150 nan 0.000 0.410 200 G N -0.906 106.962 108.800 -1.553 0.000 2.495 200 G HA2 0.638 4.598 3.960 0.000 0.000 0.294 200 G HA3 0.638 4.598 3.960 0.000 0.000 0.294 200 G C -1.620 173.033 174.900 -0.412 0.000 1.397 200 G CA -0.061 44.609 45.100 -0.717 0.000 0.790 200 G HN 1.351 nan 8.290 nan 0.000 0.486 201 V N 0.292 120.282 119.914 0.127 0.000 2.612 201 V HA 0.602 4.722 4.120 0.000 0.000 0.301 201 V C -0.574 175.864 176.094 0.573 0.000 1.046 201 V CA -0.648 61.819 62.300 0.279 0.000 0.946 201 V CB 2.037 33.955 31.823 0.157 0.000 1.003 201 V HN 0.699 nan 8.190 nan 0.000 0.459 202 W N 3.029 124.501 121.300 0.286 0.000 2.376 202 W HA 0.391 5.051 4.660 0.000 0.000 0.312 202 W C 0.429 177.054 176.519 0.176 0.000 1.060 202 W CA -0.759 56.718 57.345 0.219 0.000 1.221 202 W CB 1.892 31.490 29.460 0.231 0.000 1.281 202 W HN 0.698 nan 8.180 nan 0.000 0.456 203 E N 2.223 122.201 120.200 -0.369 0.000 2.400 203 E HA -0.022 4.328 4.350 0.000 0.000 0.195 203 E C 1.191 177.624 176.600 -0.278 0.000 1.012 203 E CA 0.492 56.731 56.400 -0.267 0.000 0.875 203 E CB 0.333 29.889 29.700 -0.241 0.000 0.859 203 E HN 0.387 nan 8.360 nan 0.000 0.498 204 T N -0.430 113.566 114.554 -0.930 0.000 2.928 204 T HA 0.272 4.623 4.350 0.000 0.000 0.284 204 T C -1.921 172.438 174.700 -0.569 0.000 1.008 204 T CA -1.916 59.792 62.100 -0.654 0.000 1.057 204 T CB 2.400 70.889 68.868 -0.631 0.000 1.018 204 T HN -0.229 nan 8.240 nan 0.000 0.493 205 P HA 0.058 nan 4.420 nan 0.000 0.249 205 P C 0.007 177.197 177.300 -0.184 0.000 1.229 205 P CA 0.034 62.726 63.100 -0.681 0.000 0.788 205 P CB 0.190 31.380 31.700 -0.849 0.000 1.072 206 N N 1.448 120.119 118.700 -0.048 0.000 2.469 206 N HA 0.008 4.748 4.740 0.000 0.000 0.239 206 N C 1.097 176.709 175.510 0.170 0.000 1.053 206 N CA 0.017 53.101 53.050 0.056 0.000 0.937 206 N CB 0.786 39.288 38.487 0.025 0.000 1.163 206 N HN 0.102 nan 8.380 nan 0.000 0.509 207 E N 2.545 122.812 120.200 0.111 0.000 2.097 207 E HA -0.272 4.079 4.350 0.000 0.000 0.196 207 E C 0.838 177.402 176.600 -0.061 0.000 1.000 207 E CA 1.384 57.812 56.400 0.046 0.000 0.804 207 E CB 0.107 29.860 29.700 0.089 0.000 0.740 207 E HN 0.572 nan 8.360 nan 0.000 0.454 208 D N -0.010 120.380 120.400 -0.017 0.000 2.149 208 D HA -0.214 4.426 4.640 0.000 0.000 0.198 208 D C 1.899 178.159 176.300 -0.067 0.000 0.990 208 D CA 1.424 55.396 54.000 -0.047 0.000 0.839 208 D CB 0.026 40.817 40.800 -0.016 0.000 0.948 208 D HN 0.207 nan 8.370 nan 0.000 0.460 209 E N 0.444 120.651 120.200 0.010 0.000 2.204 209 E HA -0.136 4.214 4.350 0.000 0.000 0.194 209 E C 2.097 178.656 176.600 -0.068 0.000 0.989 209 E CA 0.371 56.811 56.400 0.067 0.000 0.824 209 E CB -0.528 29.303 29.700 0.218 0.000 0.756 209 E HN 0.258 nan 8.360 nan 0.000 0.477 210 L N 0.454 121.502 121.223 -0.290 0.000 1.994 210 L HA -0.106 4.234 4.340 0.000 0.000 0.208 210 L C 2.120 178.525 176.870 -0.775 0.000 1.071 210 L CA 1.785 56.012 54.840 -1.021 0.000 0.745 210 L CB -0.766 40.648 42.059 -1.076 0.000 0.892 210 L HN 0.289 nan 8.230 nan 0.000 0.431 211 L N -0.621 120.265 121.223 -0.562 0.000 2.089 211 L HA -0.281 4.059 4.340 0.000 0.000 0.213 211 L C 2.549 179.175 176.870 -0.407 0.000 1.079 211 L CA 1.826 56.382 54.840 -0.474 0.000 0.758 211 L CB -0.954 40.927 42.059 -0.296 0.000 0.891 211 L HN 0.433 nan 8.230 nan 0.000 0.433 212 E N -0.622 119.400 120.200 -0.297 0.000 2.051 212 E HA -0.266 4.084 4.350 0.000 0.000 0.192 212 E C 2.118 178.566 176.600 -0.254 0.000 0.991 212 E CA 1.564 57.835 56.400 -0.214 0.000 0.799 212 E CB -0.270 29.365 29.700 -0.109 0.000 0.748 212 E HN 0.398 nan 8.360 nan 0.000 0.449 213 Y N 1.459 121.469 120.300 -0.483 0.000 2.114 213 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 213 Y C 2.046 177.547 175.900 -0.666 0.000 1.165 213 Y CA 1.174 58.951 58.100 -0.539 0.000 1.148 213 Y CB -0.443 37.531 38.460 -0.810 0.000 0.972 213 Y HN -0.021 nan 8.280 nan 0.000 0.504 214 L N 0.549 121.219 121.223 -0.920 0.000 1.990 214 L HA -0.227 4.113 4.340 0.000 0.000 0.213 214 L C 2.523 178.779 176.870 -1.023 0.000 1.072 214 L CA 2.333 56.380 54.840 -1.321 0.000 0.755 214 L CB -1.461 39.775 42.059 -1.372 0.000 0.889 214 L HN 0.269 nan 8.230 nan 0.000 0.432 215 E N -0.555 119.272 120.200 -0.622 0.000 2.171 215 E HA -0.172 4.178 4.350 0.000 0.000 0.197 215 E C 2.126 178.559 176.600 -0.278 0.000 0.997 215 E CA 1.363 57.564 56.400 -0.331 0.000 0.810 215 E CB -0.544 29.019 29.700 -0.229 0.000 0.738 215 E HN 0.421 nan 8.360 nan 0.000 0.467 216 G N -0.475 108.113 108.800 -0.353 0.000 2.623 216 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 216 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 216 G C 1.464 176.190 174.900 -0.291 0.000 1.138 216 G CA 0.060 44.986 45.100 -0.289 0.000 0.794 216 G HN 0.039 nan 8.290 nan 0.000 0.535 217 R N 0.684 120.942 120.500 -0.403 0.000 2.092 217 R HA 0.093 4.433 4.340 0.000 0.000 0.231 217 R C 2.489 178.824 176.300 0.058 0.000 1.119 217 R CA 0.367 56.322 56.100 -0.242 0.000 0.970 217 R CB -0.649 29.464 30.300 -0.311 0.000 0.864 217 R HN 0.335 nan 8.270 nan 0.000 0.440 218 R N 0.818 121.436 120.500 0.195 0.000 2.119 218 R HA -0.127 4.214 4.340 0.000 0.000 0.246 218 R C 2.088 178.565 176.300 0.295 0.000 1.146 218 R CA 1.278 57.557 56.100 0.299 0.000 0.962 218 R CB -0.132 30.428 30.300 0.432 0.000 0.863 218 R HN 0.141 nan 8.270 nan 0.000 0.442 219 K N 0.222 120.694 120.400 0.120 0.000 2.026 219 K HA -0.085 4.235 4.320 0.000 0.000 0.208 219 K C 2.139 178.786 176.600 0.079 0.000 1.048 219 K CA 1.389 57.708 56.287 0.053 0.000 0.929 219 K CB -0.358 32.049 32.500 -0.155 0.000 0.713 219 K HN 0.161 nan 8.250 nan 0.000 0.439 220 A N 1.445 124.287 122.820 0.036 0.000 1.877 220 A HA -0.153 4.167 4.320 0.000 0.000 0.216 220 A C 2.306 179.932 177.584 0.072 0.000 1.186 220 A CA 1.714 53.779 52.037 0.047 0.000 0.620 220 A CB -0.446 18.572 19.000 0.030 0.000 0.822 220 A HN 0.204 nan 8.150 nan 0.000 0.443 221 M N -0.778 118.870 119.600 0.081 0.000 2.132 221 M HA -0.114 4.366 4.480 0.000 0.000 0.263 221 M C 2.577 178.903 176.300 0.044 0.000 1.065 221 M CA 1.328 56.663 55.300 0.059 0.000 1.122 221 M CB -0.425 32.200 32.600 0.042 0.000 1.365 221 M HN 0.487 nan 8.290 nan 0.000 0.411 222 A N 0.405 123.271 122.820 0.076 0.000 1.908 222 A HA -0.237 4.083 4.320 0.000 0.000 0.218 222 A C 2.057 179.687 177.584 0.076 0.000 1.181 222 A CA 2.112 54.185 52.037 0.060 0.000 0.627 222 A CB -0.585 18.494 19.000 0.133 0.000 0.818 222 A HN 0.319 nan 8.150 nan 0.000 0.445 223 K N 0.840 121.296 120.400 0.093 0.000 2.009 223 K HA -0.165 4.155 4.320 0.000 0.000 0.210 223 K C 2.350 178.998 176.600 0.079 0.000 1.049 223 K CA 2.270 58.609 56.287 0.087 0.000 0.929 223 K CB -0.490 32.055 32.500 0.076 0.000 0.714 223 K HN 0.591 nan 8.250 nan 0.000 0.440 224 S N 0.132 115.871 115.700 0.065 0.000 2.382 224 S HA -0.149 4.321 4.470 0.000 0.000 0.228 224 S C 2.106 176.741 174.600 0.058 0.000 1.027 224 S CA 1.360 59.595 58.200 0.058 0.000 0.991 224 S CB -0.717 62.511 63.200 0.046 0.000 0.823 224 S HN 0.329 nan 8.310 nan 0.000 0.469 225 I N 2.552 123.142 120.570 0.033 0.000 2.099 225 I HA -0.214 3.956 4.170 0.000 0.000 0.239 225 I C 3.147 179.351 176.117 0.145 0.000 1.066 225 I CA 1.423 62.729 61.300 0.010 0.000 1.324 225 I CB -0.851 37.098 38.000 -0.085 0.000 1.037 225 I HN 0.436 nan 8.210 nan 0.000 0.401 226 A N -0.006 122.911 122.820 0.161 0.000 1.978 226 A HA -0.260 4.060 4.320 0.000 0.000 0.220 226 A C 2.213 179.929 177.584 0.219 0.000 1.170 226 A CA 1.898 54.075 52.037 0.232 0.000 0.636 226 A CB -0.633 18.474 19.000 0.178 0.000 0.810 226 A HN 0.481 nan 8.150 nan 0.000 0.448 227 E N -1.096 119.196 120.200 0.153 0.000 2.047 227 E HA -0.164 4.186 4.350 0.000 0.000 0.191 227 E C 2.045 178.714 176.600 0.116 0.000 0.987 227 E CA 1.293 57.765 56.400 0.121 0.000 0.799 227 E CB -0.241 29.512 29.700 0.089 0.000 0.752 227 E HN 0.664 nan 8.360 nan 0.000 0.449 228 C N 0.030 119.412 119.300 0.137 0.000 2.429 228 C HA -0.074 4.386 4.460 0.000 0.000 0.277 228 C C 2.675 177.776 174.990 0.185 0.000 1.262 228 C CA 1.029 60.137 59.018 0.150 0.000 1.733 228 C CB -1.237 26.604 27.740 0.168 0.000 2.010 228 C HN 0.659 nan 8.230 nan 0.000 0.483 229 G N -0.310 108.679 108.800 0.314 0.000 2.440 229 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 229 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 229 G C 1.482 176.401 174.900 0.032 0.000 1.154 229 G CA 1.349 46.625 45.100 0.293 0.000 0.767 229 G HN 0.592 nan 8.290 nan 0.000 0.552 230 Q N 0.980 120.823 119.800 0.072 0.000 2.077 230 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 230 Q C 1.997 177.791 176.000 -0.344 0.000 0.989 230 Q CA 2.183 57.942 55.803 -0.074 0.000 0.853 230 Q CB -0.468 28.314 28.738 0.072 0.000 0.907 230 Q HN 0.418 nan 8.270 nan 0.000 0.418 231 D N -0.594 119.678 120.400 -0.213 0.000 2.149 231 D HA -0.115 4.526 4.640 0.000 0.000 0.198 231 D C 0.969 177.015 176.300 -0.423 0.000 0.990 231 D CA 1.666 55.506 54.000 -0.266 0.000 0.839 231 D CB -0.180 40.559 40.800 -0.102 0.000 0.948 231 D HN 0.446 nan 8.370 nan 0.000 0.460 232 A N -0.476 122.124 122.820 -0.366 0.000 2.431 232 A HA 0.063 4.383 4.320 0.000 0.000 0.239 232 A C -0.262 177.080 177.584 -0.402 0.000 1.230 232 A CA -0.194 51.638 52.037 -0.342 0.000 0.928 232 A CB -0.223 18.685 19.000 -0.153 0.000 1.006 232 A HN 0.169 nan 8.150 nan 0.000 0.520 233 H N -0.994 117.765 119.070 -0.518 0.000 2.677 233 H HA -0.203 4.353 4.556 0.000 0.000 0.321 233 H C 0.305 175.469 175.328 -0.274 0.000 1.171 233 H CA 0.621 56.100 56.048 -0.948 0.000 1.139 233 H CB -2.000 27.174 29.762 -0.980 0.000 1.515 233 H HN 0.737 nan 8.280 nan 0.000 0.423 234 A N 1.022 123.808 122.820 -0.058 0.000 2.267 234 A HA 0.583 4.903 4.320 0.000 0.000 0.315 234 A C 0.296 177.667 177.584 -0.355 0.000 1.297 234 A CA -0.380 51.580 52.037 -0.128 0.000 0.865 234 A CB 0.932 19.827 19.000 -0.175 0.000 1.165 234 A HN 0.223 nan 8.150 nan 0.000 0.513 235 S N 1.914 117.515 115.700 -0.166 0.000 2.499 235 S HA 0.686 5.157 4.470 0.000 0.000 0.279 235 S C -0.583 173.741 174.600 -0.461 0.000 1.219 235 S CA -0.102 57.935 58.200 -0.271 0.000 1.062 235 S CB 0.222 63.359 63.200 -0.104 0.000 0.978 235 S HN 0.466 nan 8.310 nan 0.000 0.489 236 F N 1.360 121.381 119.950 0.119 0.000 2.483 236 F HA 0.404 4.932 4.527 0.000 0.000 0.329 236 F C 1.553 177.406 175.800 0.088 0.000 1.064 236 F CA -1.198 56.862 58.000 0.101 0.000 0.986 236 F CB 0.962 40.005 39.000 0.071 0.000 1.218 236 F HN 0.674 nan 8.300 nan 0.000 0.484 237 E N -0.518 119.871 120.200 0.316 0.000 2.290 237 E HA 0.238 4.588 4.350 0.000 0.000 0.197 237 E C -0.189 176.556 176.600 0.243 0.000 0.948 237 E CA 0.343 56.879 56.400 0.227 0.000 0.895 237 E CB 0.437 30.267 29.700 0.217 0.000 0.865 237 E HN 0.438 nan 8.360 nan 0.000 0.486 238 S N -0.701 115.184 115.700 0.308 0.000 2.565 238 S HA 0.617 5.087 4.470 0.000 0.000 0.269 238 S C -0.916 173.804 174.600 0.199 0.000 1.153 238 S CA -0.793 57.575 58.200 0.280 0.000 0.835 238 S CB 1.892 65.354 63.200 0.437 0.000 1.122 238 S HN 0.058 nan 8.310 nan 0.000 0.462 239 S N 0.179 115.870 115.700 -0.014 0.000 2.547 239 S HA 0.758 5.228 4.470 0.000 0.000 0.281 239 S C -2.259 172.205 174.600 -0.226 0.000 1.118 239 S CA -0.582 57.563 58.200 -0.092 0.000 0.947 239 S CB 0.611 63.696 63.200 -0.192 0.000 1.053 239 S HN 0.649 nan 8.310 nan 0.000 0.482 240 W N 4.470 125.712 121.300 -0.096 0.000 2.538 240 W HA 0.667 5.327 4.660 0.000 0.000 0.322 240 W C -0.695 175.758 176.519 -0.110 0.000 1.028 240 W CA -0.573 56.752 57.345 -0.033 0.000 1.228 240 W CB 0.836 30.284 29.460 -0.019 0.000 1.356 240 W HN 0.398 nan 8.180 nan 0.000 0.452 241 I N 3.298 123.894 120.570 0.044 0.000 2.465 241 I HA 0.842 5.013 4.170 0.000 0.000 0.291 241 I C 0.559 176.589 176.117 -0.146 0.000 1.014 241 I CA -0.842 60.392 61.300 -0.110 0.000 1.093 241 I CB 1.840 39.743 38.000 -0.161 0.000 1.267 241 I HN 0.528 nan 8.210 nan 0.000 0.431 242 G N 4.405 113.018 108.800 -0.312 0.000 2.605 242 G HA2 0.824 4.784 3.960 0.000 0.000 0.296 242 G HA3 0.824 4.784 3.960 0.000 0.000 0.296 242 G C -1.548 173.060 174.900 -0.487 0.000 1.304 242 G CA -0.403 44.560 45.100 -0.228 0.000 0.941 242 G HN 0.353 nan 8.290 nan 0.000 0.475 243 F N -0.525 119.481 119.950 0.094 0.000 2.640 243 F HA 0.840 5.367 4.527 0.000 0.000 0.324 243 F C 0.409 176.335 175.800 0.210 0.000 1.077 243 F CA -0.672 57.420 58.000 0.154 0.000 0.965 243 F CB 2.690 41.772 39.000 0.137 0.000 1.351 243 F HN 0.747 nan 8.300 nan 0.000 0.487 244 A N 1.089 124.208 122.820 0.499 0.000 2.572 244 A HA 0.871 5.191 4.320 0.000 0.000 0.295 244 A C -2.121 175.760 177.584 0.495 0.000 1.072 244 A CA -0.676 51.600 52.037 0.399 0.000 0.691 244 A CB 1.671 20.818 19.000 0.244 0.000 1.291 244 A HN 1.099 nan 8.150 nan 0.000 0.404 245 Y N -1.818 118.621 120.300 0.232 0.000 2.702 245 Y HA 0.827 5.377 4.550 0.000 0.000 0.336 245 Y C -0.873 175.121 175.900 0.157 0.000 1.203 245 Y CA -0.324 57.905 58.100 0.214 0.000 1.072 245 Y CB 0.847 39.430 38.460 0.205 0.000 1.327 245 Y HN 1.105 nan 8.280 nan 0.000 0.456 246 T N 3.094 117.783 114.554 0.225 0.000 2.982 246 T HA 0.598 4.948 4.350 0.000 0.000 0.321 246 T C -1.670 173.190 174.700 0.267 0.000 1.229 246 T CA -0.817 61.349 62.100 0.111 0.000 1.044 246 T CB 0.961 69.863 68.868 0.056 0.000 1.184 246 T HN 0.747 nan 8.240 nan 0.000 0.477 247 M N 4.333 124.076 119.600 0.238 0.000 2.227 247 M HA 0.443 4.923 4.480 0.000 0.000 0.335 247 M C -0.670 175.740 176.300 0.184 0.000 1.053 247 M CA -0.784 54.672 55.300 0.261 0.000 0.973 247 M CB 1.617 34.382 32.600 0.275 0.000 1.623 247 M HN 0.543 nan 8.290 nan 0.000 0.434 248 M N 1.825 121.533 119.600 0.181 0.000 2.242 248 M HA 0.203 4.683 4.480 0.000 0.000 0.344 248 M C 0.136 176.511 176.300 0.124 0.000 1.140 248 M CA 0.167 55.543 55.300 0.127 0.000 1.160 248 M CB 0.247 32.907 32.600 0.099 0.000 1.491 248 M HN 0.445 nan 8.290 nan 0.000 0.459 249 E N 2.507 122.760 120.200 0.088 0.000 2.314 249 E HA 0.385 4.735 4.350 0.000 0.000 0.262 249 E C -2.383 174.256 176.600 0.066 0.000 1.093 249 E CA -1.573 54.874 56.400 0.078 0.000 0.908 249 E CB 0.606 30.339 29.700 0.056 0.000 1.091 249 E HN 0.294 nan 8.360 nan 0.000 0.425 250 P HA 0.057 nan 4.420 nan 0.000 0.264 250 P C -0.207 177.107 177.300 0.024 0.000 1.183 250 P CA 1.141 64.266 63.100 0.041 0.000 0.763 250 P CB 0.521 32.246 31.700 0.042 0.000 0.807 251 G N 1.152 109.957 108.800 0.008 0.000 2.221 251 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 251 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 251 G C -0.084 174.821 174.900 0.008 0.000 1.041 251 G CA -0.051 45.051 45.100 0.004 0.000 0.807 251 G HN 0.638 nan 8.290 nan 0.000 0.502 252 Q N -1.039 118.769 119.800 0.014 0.000 2.394 252 Q HA 0.772 5.112 4.340 0.000 0.000 0.273 252 Q C -0.544 175.467 176.000 0.019 0.000 1.089 252 Q CA -1.114 54.701 55.803 0.020 0.000 0.812 252 Q CB 1.939 30.697 28.738 0.033 0.000 1.353 252 Q HN 0.446 nan 8.270 nan 0.000 0.438 253 I N 1.255 121.836 120.570 0.018 0.000 2.493 253 I HA 0.759 4.929 4.170 0.000 0.000 0.298 253 I C -0.662 175.472 176.117 0.029 0.000 0.998 253 I CA -0.550 60.761 61.300 0.018 0.000 1.137 253 I CB 1.594 39.599 38.000 0.008 0.000 1.310 253 I HN 0.711 nan 8.210 nan 0.000 0.445 254 G N 4.695 113.517 108.800 0.038 0.000 2.495 254 G HA2 0.329 4.289 3.960 0.000 0.000 0.318 254 G HA3 0.329 4.289 3.960 0.000 0.000 0.318 254 G C -1.585 173.336 174.900 0.036 0.000 1.257 254 G CA -0.520 44.609 45.100 0.049 0.000 0.962 254 G HN 0.548 nan 8.290 nan 0.000 0.483 255 N N 0.358 119.077 118.700 0.032 0.000 2.491 255 N HA 0.554 5.294 4.740 0.000 0.000 0.274 255 N C -0.735 174.789 175.510 0.024 0.000 1.023 255 N CA -0.392 52.668 53.050 0.017 0.000 0.902 255 N CB 1.926 40.417 38.487 0.007 0.000 1.267 255 N HN 0.642 nan 8.380 nan 0.000 0.503 256 A N 4.656 127.485 122.820 0.015 0.000 2.271 256 A HA 0.627 4.947 4.320 0.000 0.000 0.317 256 A C 0.114 177.693 177.584 -0.009 0.000 1.245 256 A CA -0.707 51.347 52.037 0.028 0.000 0.857 256 A CB -0.016 19.012 19.000 0.046 0.000 1.175 256 A HN 0.685 nan 8.150 nan 0.000 0.512 257 I N -0.204 120.368 120.570 0.004 0.000 2.693 257 I HA 0.836 5.006 4.170 0.000 0.000 0.303 257 I C -0.304 175.798 176.117 -0.024 0.000 1.025 257 I CA -0.521 60.768 61.300 -0.020 0.000 1.086 257 I CB 2.499 40.490 38.000 -0.016 0.000 1.268 257 I HN 0.405 nan 8.210 nan 0.000 0.440 258 T N 4.898 119.420 114.554 -0.054 0.000 2.847 258 T HA 0.596 4.946 4.350 0.000 0.000 0.291 258 T C -1.286 173.347 174.700 -0.111 0.000 0.998 258 T CA -0.483 61.569 62.100 -0.081 0.000 0.967 258 T CB 1.126 69.943 68.868 -0.085 0.000 0.954 258 T HN 0.780 nan 8.240 nan 0.000 0.441 259 V N 3.832 123.667 119.914 -0.131 0.000 2.888 259 V HA 0.942 5.062 4.120 0.000 0.000 0.309 259 V C -1.276 174.681 176.094 -0.229 0.000 1.114 259 V CA -0.538 61.673 62.300 -0.148 0.000 0.940 259 V CB 1.861 33.644 31.823 -0.068 0.000 1.021 259 V HN 1.180 nan 8.190 nan 0.000 0.426 260 A N 8.059 130.692 122.820 -0.311 0.000 2.360 260 A HA 0.889 5.209 4.320 0.000 0.000 0.309 260 A C -2.896 174.548 177.584 -0.234 0.000 1.311 260 A CA -1.620 50.138 52.037 -0.465 0.000 0.805 260 A CB 1.196 19.504 19.000 -1.153 0.000 1.144 260 A HN 0.720 nan 8.150 nan 0.000 0.486 261 P HA 0.346 nan 4.420 nan 0.000 0.277 261 P C -1.426 175.829 177.300 -0.076 0.000 1.240 261 P CA -0.083 63.049 63.100 0.054 0.000 0.798 261 P CB 0.755 32.557 31.700 0.170 0.000 0.979 262 Y N 1.028 121.378 120.300 0.083 0.000 2.447 262 Y HA 0.341 4.891 4.550 0.000 0.000 0.325 262 Y C 0.753 176.718 175.900 0.109 0.000 0.976 262 Y CA -0.547 57.608 58.100 0.092 0.000 1.280 262 Y CB 1.312 39.821 38.460 0.081 0.000 1.104 262 Y HN 0.192 nan 8.280 nan 0.000 0.486 263 V N -0.498 119.534 119.914 0.196 0.000 3.182 263 V HA 0.936 5.056 4.120 0.000 0.000 0.311 263 V C -0.311 175.871 176.094 0.146 0.000 1.221 263 V CA -1.147 61.266 62.300 0.189 0.000 1.060 263 V CB 1.879 33.854 31.823 0.253 0.000 1.164 263 V HN 0.547 nan 8.190 nan 0.000 0.466 264 S N 0.504 116.286 115.700 0.137 0.000 2.521 264 S HA 0.761 5.231 4.470 0.000 0.000 0.295 264 S C -0.785 173.891 174.600 0.126 0.000 1.098 264 S CA -0.829 57.434 58.200 0.105 0.000 0.999 264 S CB 1.173 64.424 63.200 0.086 0.000 1.034 264 S HN 0.874 nan 8.310 nan 0.000 0.483 265 L N 3.141 124.430 121.223 0.109 0.000 2.349 265 L HA 0.510 4.850 4.340 0.000 0.000 0.275 265 L C -1.869 175.067 176.870 0.111 0.000 1.115 265 L CA -1.701 53.230 54.840 0.151 0.000 0.820 265 L CB 0.057 42.178 42.059 0.103 0.000 1.135 265 L HN 0.526 nan 8.230 nan 0.000 0.445 266 P HA 0.200 nan 4.420 nan 0.000 0.278 266 P C 0.795 178.123 177.300 0.046 0.000 1.238 266 P CA -0.622 62.518 63.100 0.066 0.000 0.794 266 P CB 1.664 33.408 31.700 0.074 0.000 0.955 267 I N 2.304 122.901 120.570 0.045 0.000 2.208 267 I HA -0.238 3.932 4.170 0.000 0.000 0.245 267 I C 1.519 177.663 176.117 0.045 0.000 1.097 267 I CA 1.858 63.184 61.300 0.043 0.000 1.363 267 I CB -1.594 36.428 38.000 0.037 0.000 1.051 267 I HN 0.464 nan 8.210 nan 0.000 0.413 268 D N -0.109 120.324 120.400 0.055 0.000 2.390 268 D HA -0.106 4.534 4.640 0.000 0.000 0.235 268 D C 1.636 177.980 176.300 0.072 0.000 1.040 268 D CA 0.846 54.892 54.000 0.077 0.000 0.923 268 D CB -0.413 40.456 40.800 0.116 0.000 0.886 268 D HN 0.383 nan 8.370 nan 0.000 0.532 269 S N -0.601 115.076 115.700 -0.039 0.000 2.539 269 S HA 0.194 4.664 4.470 0.000 0.000 0.221 269 S C 0.541 175.308 174.600 0.279 0.000 0.987 269 S CA -0.705 57.449 58.200 -0.077 0.000 0.929 269 S CB -0.204 62.645 63.200 -0.586 0.000 0.832 269 S HN 0.226 nan 8.310 nan 0.000 0.492 270 I N 3.076 123.738 120.570 0.153 0.000 2.359 270 I HA 0.399 4.569 4.170 0.000 0.000 0.284 270 I C -2.845 173.334 176.117 0.103 0.000 1.018 270 I CA -2.566 58.829 61.300 0.158 0.000 1.173 270 I CB 1.515 39.569 38.000 0.090 0.000 1.326 270 I HN -0.076 nan 8.210 nan 0.000 0.462 271 P HA 0.059 nan 4.420 nan 0.000 0.262 271 P C 0.849 178.168 177.300 0.032 0.000 1.199 271 P CA 0.547 63.669 63.100 0.037 0.000 0.763 271 P CB 0.601 32.320 31.700 0.032 0.000 0.790 272 G N 2.555 111.364 108.800 0.015 0.000 2.179 272 G HA2 -0.160 3.800 3.960 0.000 0.000 0.257 272 G HA3 -0.160 3.800 3.960 0.000 0.000 0.257 272 G C 0.582 175.493 174.900 0.019 0.000 1.010 272 G CA -0.126 44.981 45.100 0.013 0.000 0.736 272 G HN 0.856 nan 8.290 nan 0.000 0.513 273 G N -1.342 107.474 108.800 0.026 0.000 2.488 273 G HA2 0.766 4.726 3.960 0.000 0.000 0.318 273 G HA3 0.766 4.726 3.960 0.000 0.000 0.318 273 G C -0.231 174.682 174.900 0.022 0.000 1.188 273 G CA 0.537 45.653 45.100 0.028 0.000 0.944 273 G HN 1.227 nan 8.290 nan 0.000 0.495 274 S N -0.816 114.896 115.700 0.021 0.000 2.570 274 S HA 0.297 4.767 4.470 0.000 0.000 0.270 274 S C 0.585 175.197 174.600 0.019 0.000 1.149 274 S CA -0.591 57.620 58.200 0.018 0.000 0.837 274 S CB 1.624 64.832 63.200 0.014 0.000 1.124 274 S HN 0.542 nan 8.310 nan 0.000 0.465 275 I N 3.007 123.588 120.570 0.018 0.000 2.676 275 I HA 0.165 4.335 4.170 0.000 0.000 0.259 275 I C 1.386 177.512 176.117 0.015 0.000 1.194 275 I CA 1.288 62.599 61.300 0.018 0.000 1.473 275 I CB -0.097 37.913 38.000 0.018 0.000 1.096 275 I HN 0.714 nan 8.210 nan 0.000 0.443 276 L N -0.214 121.017 121.223 0.013 0.000 2.591 276 L HA 0.084 4.424 4.340 0.000 0.000 0.228 276 L C 0.571 177.447 176.870 0.010 0.000 1.133 276 L CA 0.693 55.540 54.840 0.011 0.000 0.880 276 L CB -0.712 41.352 42.059 0.009 0.000 1.033 276 L HN 0.364 nan 8.230 nan 0.000 0.450 277 T N -4.853 109.708 114.554 0.011 0.000 3.585 277 T HA 0.300 4.650 4.350 0.000 0.000 0.252 277 T C -2.144 172.562 174.700 0.011 0.000 1.382 277 T CA -1.469 60.638 62.100 0.010 0.000 1.584 277 T CB 0.878 69.751 68.868 0.009 0.000 0.892 277 T HN -0.168 nan 8.240 nan 0.000 0.671 278 P HA -0.197 nan 4.420 nan 0.000 0.211 278 P C 1.315 178.621 177.300 0.009 0.000 1.181 278 P CA 1.977 65.084 63.100 0.013 0.000 0.929 278 P CB -0.021 31.687 31.700 0.013 0.000 0.789 279 D N -0.633 119.771 120.400 0.007 0.000 2.182 279 D HA -0.203 4.437 4.640 0.000 0.000 0.201 279 D C 1.876 178.176 176.300 0.001 0.000 0.986 279 D CA 1.066 55.068 54.000 0.004 0.000 0.847 279 D CB -0.726 40.076 40.800 0.003 0.000 0.942 279 D HN 0.097 nan 8.370 nan 0.000 0.467 280 K N 0.418 120.819 120.400 0.003 0.000 2.057 280 K HA -0.182 4.138 4.320 0.000 0.000 0.206 280 K C 1.269 177.870 176.600 0.003 0.000 1.050 280 K CA 1.511 57.799 56.287 0.002 0.000 0.935 280 K CB -0.128 32.375 32.500 0.004 0.000 0.715 280 K HN 0.112 nan 8.250 nan 0.000 0.439 281 D N 0.798 121.203 120.400 0.007 0.000 2.133 281 D HA -0.226 4.415 4.640 0.000 0.000 0.192 281 D C 1.954 178.254 176.300 -0.001 0.000 1.001 281 D CA 1.327 55.333 54.000 0.011 0.000 0.844 281 D CB -0.117 40.693 40.800 0.016 0.000 0.944 281 D HN 0.225 nan 8.370 nan 0.000 0.447 282 M N 0.731 120.326 119.600 -0.008 0.000 2.117 282 M HA -0.097 4.383 4.480 0.000 0.000 0.262 282 M C 2.047 178.328 176.300 -0.032 0.000 1.065 282 M CA 1.193 56.478 55.300 -0.025 0.000 1.114 282 M CB -1.152 31.436 32.600 -0.020 0.000 1.361 282 M HN 0.120 nan 8.290 nan 0.000 0.408 283 E N 0.331 120.519 120.200 -0.021 0.000 2.118 283 E HA -0.151 4.199 4.350 0.000 0.000 0.195 283 E C 2.134 178.720 176.600 -0.022 0.000 0.992 283 E CA 1.040 57.425 56.400 -0.024 0.000 0.804 283 E CB -0.213 29.477 29.700 -0.016 0.000 0.741 283 E HN 0.491 nan 8.360 nan 0.000 0.458 284 I N 0.772 121.337 120.570 -0.009 0.000 2.127 284 I HA -0.299 3.871 4.170 0.000 0.000 0.241 284 I C 2.422 178.538 176.117 -0.002 0.000 1.075 284 I CA 0.906 62.210 61.300 0.006 0.000 1.334 284 I CB -0.252 37.764 38.000 0.026 0.000 1.040 284 I HN 0.178 nan 8.210 nan 0.000 0.405 285 M N 0.012 119.596 119.600 -0.026 0.000 2.213 285 M HA -0.185 4.296 4.480 0.000 0.000 0.263 285 M C 2.097 178.333 176.300 -0.107 0.000 1.062 285 M CA 1.615 56.866 55.300 -0.083 0.000 1.105 285 M CB -1.213 31.304 32.600 -0.138 0.000 1.385 285 M HN 0.284 nan 8.290 nan 0.000 0.417 286 E N 0.074 120.222 120.200 -0.087 0.000 2.106 286 E HA -0.153 4.197 4.350 0.000 0.000 0.192 286 E C 1.606 178.155 176.600 -0.086 0.000 0.984 286 E CA 0.813 57.154 56.400 -0.097 0.000 0.806 286 E CB -0.047 29.605 29.700 -0.079 0.000 0.750 286 E HN 0.526 nan 8.360 nan 0.000 0.458 287 N N 0.207 118.874 118.700 -0.055 0.000 2.416 287 N HA 0.008 4.748 4.740 0.000 0.000 0.177 287 N C 0.375 175.870 175.510 -0.026 0.000 1.036 287 N CA 0.422 53.447 53.050 -0.041 0.000 0.901 287 N CB 0.191 38.664 38.487 -0.024 0.000 0.976 287 N HN 0.087 nan 8.380 nan 0.000 0.444 288 L N 1.760 122.977 121.223 -0.009 0.000 2.331 288 L HA 0.167 4.507 4.340 0.000 0.000 0.278 288 L C 0.800 177.675 176.870 0.009 0.000 1.106 288 L CA -0.431 54.430 54.840 0.034 0.000 0.824 288 L CB 0.860 42.991 42.059 0.119 0.000 1.142 288 L HN 0.102 nan 8.230 nan 0.000 0.443 289 T N -0.426 114.143 114.554 0.025 0.000 2.849 289 T HA 0.151 4.501 4.350 0.000 0.000 0.284 289 T C 0.946 175.692 174.700 0.076 0.000 1.004 289 T CA -0.781 61.323 62.100 0.006 0.000 1.021 289 T CB 1.242 70.110 68.868 0.001 0.000 1.013 289 T HN 0.546 nan 8.240 nan 0.000 0.527 290 M N 1.694 121.328 119.600 0.057 0.000 2.073 290 M HA 0.053 4.534 4.480 0.000 0.000 0.258 290 M C -1.259 175.181 176.300 0.233 0.000 1.070 290 M CA 1.385 56.773 55.300 0.148 0.000 1.103 290 M CB -1.792 30.863 32.600 0.091 0.000 1.321 290 M HN 0.504 nan 8.290 nan 0.000 0.405 291 P HA -0.150 nan 4.420 nan 0.000 0.215 291 P C 1.004 178.377 177.300 0.121 0.000 1.157 291 P CA 1.613 64.788 63.100 0.125 0.000 0.868 291 P CB -0.198 31.547 31.700 0.075 0.000 0.788 292 E N -1.762 118.506 120.200 0.113 0.000 2.085 292 E HA -0.232 4.118 4.350 0.000 0.000 0.194 292 E C 1.896 178.572 176.600 0.126 0.000 0.994 292 E CA 1.074 57.530 56.400 0.093 0.000 0.801 292 E CB -0.607 29.141 29.700 0.079 0.000 0.743 292 E HN 0.299 nan 8.360 nan 0.000 0.453 293 W N 1.235 122.543 121.300 0.012 0.000 2.378 293 W HA -0.186 4.474 4.660 0.000 0.000 0.313 293 W C 1.868 178.401 176.519 0.023 0.000 1.197 293 W CA 0.883 58.241 57.345 0.022 0.000 1.304 293 W CB -0.449 29.047 29.460 0.059 0.000 1.148 293 W HN -0.012 nan 8.180 nan 0.000 0.494 294 L N 1.129 122.434 121.223 0.138 0.000 1.990 294 L HA -0.270 4.070 4.340 0.000 0.000 0.213 294 L C 2.516 179.292 176.870 -0.155 0.000 1.072 294 L CA 2.603 57.434 54.840 -0.015 0.000 0.755 294 L CB -1.697 40.466 42.059 0.173 0.000 0.889 294 L HN 0.217 nan 8.230 nan 0.000 0.432 295 E N -0.778 119.382 120.200 -0.067 0.000 2.077 295 E HA -0.293 4.057 4.350 0.000 0.000 0.193 295 E C 2.168 178.677 176.600 -0.152 0.000 0.989 295 E CA 1.303 57.655 56.400 -0.080 0.000 0.800 295 E CB 0.025 29.708 29.700 -0.028 0.000 0.746 295 E HN 0.204 nan 8.360 nan 0.000 0.452 296 K N -0.366 119.932 120.400 -0.171 0.000 2.209 296 K HA -0.067 4.254 4.320 0.000 0.000 0.204 296 K C 1.751 178.154 176.600 -0.329 0.000 1.048 296 K CA 1.076 57.248 56.287 -0.192 0.000 0.940 296 K CB 0.146 32.569 32.500 -0.130 0.000 0.729 296 K HN 0.167 nan 8.250 nan 0.000 0.451 297 M N -1.623 117.638 119.600 -0.565 0.000 2.501 297 M HA 0.230 4.710 4.480 0.000 0.000 0.261 297 M C 0.957 176.823 176.300 -0.723 0.000 1.129 297 M CA 1.059 55.845 55.300 -0.857 0.000 1.126 297 M CB 0.061 31.675 32.600 -1.644 0.000 1.359 297 M HN 0.342 nan 8.290 nan 0.000 0.471 298 G N 0.882 109.420 108.800 -0.437 0.000 2.149 298 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 298 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 298 G C -0.592 174.289 174.900 -0.031 0.000 1.018 298 G CA -0.292 44.689 45.100 -0.199 0.000 0.728 298 G HN 0.327 nan 8.290 nan 0.000 0.508 299 Y N 0.391 120.600 120.300 -0.150 0.000 2.361 299 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 299 Y C 0.918 176.790 175.900 -0.046 0.000 1.101 299 Y CA -1.768 56.267 58.100 -0.107 0.000 1.137 299 Y CB 1.265 39.629 38.460 -0.160 0.000 1.207 299 Y HN 0.233 nan 8.280 nan 0.000 0.463 300 K N -0.005 120.480 120.400 0.143 0.000 2.107 300 K HA 0.390 4.711 4.320 0.000 0.000 0.251 300 K C 0.029 176.690 176.600 0.101 0.000 1.012 300 K CA -0.798 55.540 56.287 0.086 0.000 0.920 300 K CB 0.490 33.019 32.500 0.050 0.000 1.033 300 K HN 0.403 nan 8.250 nan 0.000 0.478 301 S N 0.974 116.726 115.700 0.087 0.000 2.439 301 S HA 0.191 4.662 4.470 0.000 0.000 0.282 301 S C 0.744 175.388 174.600 0.075 0.000 1.170 301 S CA -0.688 57.572 58.200 0.100 0.000 1.054 301 S CB -0.246 63.008 63.200 0.090 0.000 0.956 301 S HN 0.599 nan 8.310 nan 0.000 0.490 302 L N 4.376 125.648 121.223 0.081 0.000 2.156 302 L HA -0.020 4.320 4.340 0.000 0.000 0.208 302 L C 2.622 179.524 176.870 0.053 0.000 1.095 302 L CA 1.108 55.981 54.840 0.055 0.000 0.770 302 L CB -0.447 41.645 42.059 0.055 0.000 0.914 302 L HN 0.788 nan 8.230 nan 0.000 0.439 303 S N -0.399 115.345 115.700 0.074 0.000 2.489 303 S HA 0.032 4.502 4.470 0.000 0.000 0.228 303 S C 1.772 176.405 174.600 0.055 0.000 0.995 303 S CA 0.401 58.643 58.200 0.069 0.000 0.934 303 S CB -0.060 63.195 63.200 0.091 0.000 0.771 303 S HN 0.399 nan 8.310 nan 0.000 0.522 304 A N 2.887 125.740 122.820 0.055 0.000 5.081 304 A HA -0.351 3.969 4.320 0.000 0.000 0.368 304 A C 0.881 178.492 177.584 0.044 0.000 1.534 304 A CA 1.952 54.016 52.037 0.045 0.000 0.697 304 A CB -1.717 17.302 19.000 0.032 0.000 1.537 304 A HN 0.691 nan 8.150 nan 0.000 0.423 305 N N 0.967 119.688 118.700 0.036 0.000 2.690 305 N HA 0.334 5.074 4.740 0.000 0.000 0.255 305 N C -0.395 175.134 175.510 0.033 0.000 1.195 305 N CA 0.434 53.506 53.050 0.037 0.000 0.790 305 N CB 0.164 38.669 38.487 0.030 0.000 1.216 305 N HN 0.586 nan 8.380 nan 0.000 0.528 306 N N 0.557 119.282 118.700 0.042 0.000 2.708 306 N HA -0.225 4.515 4.740 0.000 0.000 0.249 306 N C 0.709 176.225 175.510 0.009 0.000 1.097 306 N CA 0.975 54.047 53.050 0.037 0.000 0.710 306 N CB -0.750 37.761 38.487 0.041 0.000 1.032 306 N HN 0.623 nan 8.380 nan 0.000 0.551 307 A N -1.210 121.612 122.820 0.003 0.000 2.119 307 A HA 0.169 4.489 4.320 0.000 0.000 0.216 307 A C 0.532 178.078 177.584 -0.064 0.000 1.152 307 A CA 0.590 52.616 52.037 -0.019 0.000 0.708 307 A CB 0.329 19.325 19.000 -0.006 0.000 0.805 307 A HN 0.179 nan 8.150 nan 0.000 0.460 308 L N 0.194 121.365 121.223 -0.088 0.000 2.289 308 L HA 0.469 4.809 4.340 0.000 0.000 0.285 308 L C 0.169 176.802 176.870 -0.395 0.000 1.049 308 L CA -0.028 54.671 54.840 -0.236 0.000 0.804 308 L CB 1.213 43.160 42.059 -0.187 0.000 1.195 308 L HN 0.210 nan 8.230 nan 0.000 0.428 309 K N 2.858 122.936 120.400 -0.537 0.000 2.422 309 K HA 0.563 4.883 4.320 0.000 0.000 0.251 309 K C -1.536 174.672 176.600 -0.652 0.000 0.933 309 K CA -0.539 55.468 56.287 -0.467 0.000 0.798 309 K CB 1.746 34.126 32.500 -0.199 0.000 1.238 309 K HN 0.344 nan 8.250 nan 0.000 0.428 310 Y N 0.000 120.301 120.300 0.001 0.000 2.660 310 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 310 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 310 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758