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 2ivg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.878 125.452 120.570 0.008 0.000 2.845 2 I HA 0.062 4.234 4.170 0.004 0.000 0.296 2 I C -0.586 175.535 176.117 0.008 0.000 1.216 2 I CA 0.846 62.152 61.300 0.009 0.000 1.438 2 I CB 0.244 38.250 38.000 0.010 0.000 1.342 2 I HN 0.574 nan 8.210 nan 0.000 0.577 3 Q N 6.355 126.160 119.800 0.009 0.000 2.347 3 Q HA 0.448 4.790 4.340 0.004 0.000 0.271 3 Q C -1.015 174.989 176.000 0.006 0.000 1.064 3 Q CA -0.711 55.095 55.803 0.006 0.000 0.800 3 Q CB 2.128 30.869 28.738 0.006 0.000 1.304 3 Q HN 0.741 nan 8.270 nan 0.000 0.438 4 S N 1.273 116.976 115.700 0.004 0.000 2.599 4 S HA 0.656 5.128 4.470 0.004 0.000 0.294 4 S C -0.441 174.158 174.600 -0.000 0.000 1.094 4 S CA -0.859 57.342 58.200 0.002 0.000 0.931 4 S CB 2.403 65.604 63.200 0.002 0.000 1.093 4 S HN 0.360 nan 8.310 nan 0.000 0.488 5 Q N 0.848 120.646 119.800 -0.002 0.000 2.226 5 Q HA 0.506 4.848 4.340 0.004 0.000 0.256 5 Q C 0.549 176.546 176.000 -0.005 0.000 0.962 5 Q CA -0.543 55.258 55.803 -0.004 0.000 0.887 5 Q CB 1.775 30.509 28.738 -0.006 0.000 1.282 5 Q HN 0.931 nan 8.270 nan 0.000 0.449 6 I N -2.263 118.303 120.570 -0.005 0.000 4.327 6 I HA 0.362 4.534 4.170 0.004 0.000 0.331 6 I C 0.070 176.183 176.117 -0.007 0.000 1.348 6 I CA -0.236 61.060 61.300 -0.006 0.000 1.152 6 I CB 0.685 38.682 38.000 -0.005 0.000 1.151 6 I HN 0.228 nan 8.210 nan 0.000 0.410 7 N N 2.301 120.997 118.700 -0.007 0.000 2.491 7 N HA 0.267 5.010 4.740 0.004 0.000 0.274 7 N C 0.922 176.427 175.510 -0.008 0.000 1.023 7 N CA -0.797 52.249 53.050 -0.007 0.000 0.902 7 N CB 1.391 39.875 38.487 -0.005 0.000 1.267 7 N HN 0.296 nan 8.380 nan 0.000 0.503 8 R N 2.707 123.201 120.500 -0.010 0.000 2.193 8 R HA -0.039 4.303 4.340 0.004 0.000 0.229 8 R C 0.195 176.489 176.300 -0.010 0.000 1.110 8 R CA 0.947 57.040 56.100 -0.012 0.000 0.988 8 R CB -0.260 30.031 30.300 -0.015 0.000 0.871 8 R HN 0.352 nan 8.270 nan 0.000 0.458 9 N N 1.100 119.796 118.700 -0.008 0.000 2.381 9 N HA -0.076 4.667 4.740 0.004 0.000 0.182 9 N C 1.583 177.090 175.510 -0.005 0.000 1.025 9 N CA 0.908 53.955 53.050 -0.006 0.000 0.888 9 N CB -0.055 38.429 38.487 -0.005 0.000 0.965 9 N HN 0.241 nan 8.380 nan 0.000 0.438 10 I N 1.029 121.596 120.570 -0.005 0.000 2.202 10 I HA -0.154 4.018 4.170 0.004 0.000 0.242 10 I C 2.136 178.250 176.117 -0.004 0.000 1.091 10 I CA 1.084 62.381 61.300 -0.004 0.000 1.368 10 I CB -0.764 37.234 38.000 -0.004 0.000 1.058 10 I HN 0.066 nan 8.210 nan 0.000 0.410 11 R N 0.486 120.981 120.500 -0.007 0.000 2.115 11 R HA 0.048 4.391 4.340 0.004 0.000 0.226 11 R C 2.282 178.577 176.300 -0.009 0.000 1.100 11 R CA 0.646 56.741 56.100 -0.009 0.000 0.980 11 R CB -0.563 29.728 30.300 -0.016 0.000 0.875 11 R HN 0.390 nan 8.270 nan 0.000 0.445 12 L N 0.511 121.729 121.223 -0.009 0.000 2.109 12 L HA -0.152 4.190 4.340 0.004 0.000 0.207 12 L C 1.704 178.574 176.870 0.000 0.000 1.086 12 L CA 1.082 55.919 54.840 -0.006 0.000 0.760 12 L CB -0.405 41.650 42.059 -0.007 0.000 0.910 12 L HN 0.022 nan 8.230 nan 0.000 0.437 13 D N 0.198 120.598 120.400 0.000 0.000 2.117 13 D HA -0.188 4.454 4.640 0.004 0.000 0.197 13 D C 2.057 178.360 176.300 0.005 0.000 0.987 13 D CA 1.058 55.060 54.000 0.003 0.000 0.829 13 D CB -0.149 40.651 40.800 0.001 0.000 0.961 13 D HN 0.118 nan 8.370 nan 0.000 0.460 14 L N 0.881 122.106 121.223 0.004 0.000 2.046 14 L HA -0.087 4.255 4.340 0.004 0.000 0.208 14 L C 2.077 178.954 176.870 0.012 0.000 1.077 14 L CA 1.761 56.605 54.840 0.006 0.000 0.747 14 L CB -0.783 41.278 42.059 0.004 0.000 0.896 14 L HN -0.021 nan 8.230 nan 0.000 0.432 15 A N -0.675 122.152 122.820 0.012 0.000 1.908 15 A HA -0.233 4.089 4.320 0.004 0.000 0.218 15 A C 1.991 179.594 177.584 0.031 0.000 1.181 15 A CA 1.944 53.995 52.037 0.023 0.000 0.627 15 A CB -0.861 18.148 19.000 0.015 0.000 0.818 15 A HN 0.557 nan 8.150 nan 0.000 0.445 16 D N 0.149 120.562 120.400 0.022 0.000 2.117 16 D HA -0.074 4.568 4.640 0.004 0.000 0.197 16 D C 2.231 178.543 176.300 0.019 0.000 0.987 16 D CA 1.572 55.585 54.000 0.022 0.000 0.829 16 D CB -0.512 40.297 40.800 0.015 0.000 0.961 16 D HN 0.442 nan 8.370 nan 0.000 0.460 17 A N 0.830 123.659 122.820 0.015 0.000 1.902 17 A HA -0.126 4.196 4.320 0.004 0.000 0.217 17 A C 2.393 179.984 177.584 0.011 0.000 1.181 17 A CA 0.813 52.856 52.037 0.010 0.000 0.623 17 A CB -0.717 18.287 19.000 0.008 0.000 0.818 17 A HN 0.180 nan 8.150 nan 0.000 0.443 18 I N -0.278 120.303 120.570 0.019 0.000 2.226 18 I HA -0.264 3.909 4.170 0.004 0.000 0.245 18 I C 2.274 178.402 176.117 0.018 0.000 1.100 18 I CA 1.117 62.431 61.300 0.023 0.000 1.374 18 I CB -0.256 37.768 38.000 0.041 0.000 1.057 18 I HN 0.305 nan 8.210 nan 0.000 0.413 19 L N -0.398 120.845 121.223 0.033 0.000 2.141 19 L HA -0.195 4.147 4.340 0.004 0.000 0.209 19 L C 2.495 179.364 176.870 -0.002 0.000 1.094 19 L CA 0.667 55.523 54.840 0.027 0.000 0.763 19 L CB -0.449 41.646 42.059 0.060 0.000 0.908 19 L HN 0.280 nan 8.230 nan 0.000 0.437 20 L N -0.591 120.633 121.223 0.002 0.000 2.027 20 L HA -0.180 4.163 4.340 0.004 0.000 0.206 20 L C 2.768 179.629 176.870 -0.015 0.000 1.074 20 L CA 1.938 56.776 54.840 -0.005 0.000 0.745 20 L CB -0.596 41.463 42.059 0.000 0.000 0.898 20 L HN 0.176 nan 8.230 nan 0.000 0.433 21 S N -0.636 115.055 115.700 -0.014 0.000 2.359 21 S HA -0.304 4.168 4.470 0.004 0.000 0.224 21 S C 2.243 176.821 174.600 -0.037 0.000 1.035 21 S CA 1.860 60.048 58.200 -0.020 0.000 1.018 21 S CB -0.417 62.775 63.200 -0.014 0.000 0.876 21 S HN 0.534 nan 8.310 nan 0.000 0.448 22 K N 0.532 120.900 120.400 -0.054 0.000 2.063 22 K HA -0.097 4.226 4.320 0.004 0.000 0.208 22 K C 2.153 178.695 176.600 -0.096 0.000 1.048 22 K CA 1.395 57.623 56.287 -0.099 0.000 0.928 22 K CB -0.588 31.815 32.500 -0.162 0.000 0.713 22 K HN 0.428 nan 8.250 nan 0.000 0.442 23 A N 1.228 124.006 122.820 -0.071 0.000 1.898 23 A HA -0.145 4.177 4.320 0.004 0.000 0.216 23 A C 1.920 179.479 177.584 -0.041 0.000 1.181 23 A CA 1.611 53.615 52.037 -0.054 0.000 0.620 23 A CB -0.348 18.633 19.000 -0.032 0.000 0.819 23 A HN 0.320 nan 8.150 nan 0.000 0.442 24 K N -0.119 120.261 120.400 -0.033 0.000 2.097 24 K HA -0.116 4.207 4.320 0.004 0.000 0.206 24 K C 1.651 178.235 176.600 -0.028 0.000 1.049 24 K CA 1.627 57.899 56.287 -0.025 0.000 0.933 24 K CB -0.128 32.361 32.500 -0.019 0.000 0.717 24 K HN 0.408 nan 8.250 nan 0.000 0.442 25 K N 0.514 120.893 120.400 -0.036 0.000 2.487 25 K HA -0.054 4.268 4.320 0.004 0.000 0.192 25 K C -0.161 176.413 176.600 -0.044 0.000 1.027 25 K CA 0.352 56.617 56.287 -0.037 0.000 1.054 25 K CB 0.178 32.655 32.500 -0.038 0.000 0.824 25 K HN 0.054 nan 8.250 nan 0.000 0.510 26 D N 0.816 121.185 120.400 -0.051 0.000 2.708 26 D HA -0.158 4.484 4.640 0.004 0.000 0.236 26 D C -1.176 175.082 176.300 -0.070 0.000 1.146 26 D CA 0.399 54.367 54.000 -0.055 0.000 0.662 26 D CB -0.681 40.097 40.800 -0.036 0.000 1.059 26 D HN -0.065 nan 8.370 nan 0.000 0.428 27 L N 0.348 121.510 121.223 -0.101 0.000 2.399 27 L HA 0.572 4.914 4.340 0.004 0.000 0.265 27 L C 1.053 177.809 176.870 -0.189 0.000 1.089 27 L CA -0.566 54.202 54.840 -0.121 0.000 0.802 27 L CB 1.429 43.415 42.059 -0.121 0.000 1.180 27 L HN 0.259 nan 8.230 nan 0.000 0.454 28 S N 0.025 115.629 115.700 -0.159 0.000 2.651 28 S HA 0.465 4.937 4.470 0.004 0.000 0.291 28 S C 1.040 175.513 174.600 -0.211 0.000 1.141 28 S CA -0.531 57.561 58.200 -0.180 0.000 1.027 28 S CB 0.555 63.726 63.200 -0.047 0.000 1.043 28 S HN 0.375 nan 8.310 nan 0.000 0.530 29 F N 0.874 120.830 119.950 0.009 0.000 2.171 29 F HA -0.031 4.499 4.527 0.004 0.000 0.300 29 F C 2.844 178.651 175.800 0.012 0.000 1.090 29 F CA 1.375 59.380 58.000 0.009 0.000 1.293 29 F CB -0.684 38.320 39.000 0.008 0.000 1.013 29 F HN 0.782 nan 8.300 nan 0.000 0.486 30 A N 0.588 123.508 122.820 0.167 0.000 1.883 30 A HA -0.255 4.067 4.320 0.004 0.000 0.217 30 A C 2.211 179.833 177.584 0.064 0.000 1.186 30 A CA 1.997 54.094 52.037 0.100 0.000 0.624 30 A CB -0.917 18.126 19.000 0.073 0.000 0.822 30 A HN 0.557 nan 8.150 nan 0.000 0.444 31 E N -0.053 120.168 120.200 0.035 0.000 2.152 31 E HA -0.135 4.217 4.350 0.004 0.000 0.192 31 E C 1.910 178.523 176.600 0.022 0.000 0.983 31 E CA 1.210 57.620 56.400 0.017 0.000 0.818 31 E CB -0.466 29.232 29.700 -0.003 0.000 0.758 31 E HN 0.623 nan 8.360 nan 0.000 0.467 32 I N 1.929 122.514 120.570 0.025 0.000 2.208 32 I HA -0.242 3.930 4.170 0.004 0.000 0.245 32 I C 2.626 178.783 176.117 0.066 0.000 1.097 32 I CA 1.457 62.781 61.300 0.040 0.000 1.363 32 I CB -0.274 37.754 38.000 0.048 0.000 1.051 32 I HN 0.208 nan 8.210 nan 0.000 0.413 33 A N -0.546 122.326 122.820 0.087 0.000 2.169 33 A HA -0.096 4.227 4.320 0.004 0.000 0.212 33 A C 0.833 178.453 177.584 0.061 0.000 1.153 33 A CA 0.188 52.277 52.037 0.086 0.000 0.756 33 A CB -0.556 18.506 19.000 0.103 0.000 0.813 33 A HN 0.378 nan 8.150 nan 0.000 0.471 34 D N -1.126 119.303 120.400 0.048 0.000 2.417 34 D HA 0.389 5.031 4.640 0.004 0.000 0.250 34 D C 1.277 177.594 176.300 0.029 0.000 1.166 34 D CA 1.539 55.560 54.000 0.034 0.000 0.881 34 D CB 0.286 41.101 40.800 0.026 0.000 1.164 34 D HN 0.439 nan 8.370 nan 0.000 0.467 35 G N 2.501 111.315 108.800 0.024 0.000 2.195 35 G HA2 -0.341 3.621 3.960 0.004 0.000 0.246 35 G HA3 -0.341 3.621 3.960 0.004 0.000 0.246 35 G C 1.144 176.058 174.900 0.022 0.000 0.984 35 G CA 0.804 45.916 45.100 0.020 0.000 0.633 35 G HN 0.752 nan 8.290 nan 0.000 0.525 36 T N -1.596 112.977 114.554 0.032 0.000 3.067 36 T HA 0.386 4.738 4.350 0.004 0.000 0.261 36 T C 2.587 177.302 174.700 0.024 0.000 1.110 36 T CA 1.704 63.826 62.100 0.037 0.000 1.113 36 T CB -0.014 68.891 68.868 0.061 0.000 0.917 36 T HN 2.223 nan 8.240 nan 0.000 0.499 37 G N 1.159 109.969 108.800 0.016 0.000 2.168 37 G HA2 -0.220 3.743 3.960 0.004 0.000 0.263 37 G HA3 -0.220 3.743 3.960 0.004 0.000 0.263 37 G C -0.092 174.801 174.900 -0.010 0.000 0.977 37 G CA 0.510 45.610 45.100 0.000 0.000 0.659 37 G HN 0.654 nan 8.290 nan 0.000 0.533 38 L N 0.010 121.241 121.223 0.013 0.000 2.334 38 L HA 0.806 5.149 4.340 0.004 0.000 0.273 38 L C 0.967 177.868 176.870 0.050 0.000 1.013 38 L CA -0.842 54.005 54.840 0.011 0.000 0.816 38 L CB 1.845 43.943 42.059 0.066 0.000 1.278 38 L HN 0.238 nan 8.230 nan 0.000 0.431 39 A N 1.009 123.855 122.820 0.043 0.000 2.498 39 A HA 0.024 4.346 4.320 0.004 0.000 0.239 39 A C 1.203 178.848 177.584 0.102 0.000 1.068 39 A CA 0.041 52.112 52.037 0.057 0.000 0.766 39 A CB 0.184 19.206 19.000 0.037 0.000 1.003 39 A HN 0.982 nan 8.150 nan 0.000 0.497 40 E N 1.975 122.217 120.200 0.070 0.000 2.086 40 E HA -0.278 4.075 4.350 0.004 0.000 0.200 40 E C 2.073 178.699 176.600 0.042 0.000 1.012 40 E CA 1.773 58.215 56.400 0.070 0.000 0.812 40 E CB -0.158 29.577 29.700 0.059 0.000 0.743 40 E HN 0.845 nan 8.360 nan 0.000 0.453 41 A N 0.272 123.109 122.820 0.029 0.000 1.902 41 A HA -0.186 4.136 4.320 0.004 0.000 0.217 41 A C 1.980 179.573 177.584 0.014 0.000 1.181 41 A CA 1.359 53.391 52.037 -0.009 0.000 0.623 41 A CB -0.811 18.183 19.000 -0.008 0.000 0.818 41 A HN 0.492 nan 8.150 nan 0.000 0.443 42 F N 0.508 120.436 119.950 -0.037 0.000 2.113 42 F HA -0.121 4.409 4.527 0.005 0.000 0.297 42 F C 2.259 178.049 175.800 -0.017 0.000 1.103 42 F CA 1.923 59.909 58.000 -0.022 0.000 1.248 42 F CB -0.169 38.822 39.000 -0.015 0.000 0.999 42 F HN 0.027 nan 8.300 nan 0.000 0.475 43 V N -0.225 119.765 119.914 0.128 0.000 2.343 43 V HA -0.306 3.817 4.120 0.004 0.000 0.247 43 V C 2.279 178.345 176.094 -0.047 0.000 1.051 43 V CA 2.341 64.674 62.300 0.055 0.000 1.036 43 V CB -1.205 30.696 31.823 0.130 0.000 0.654 43 V HN 0.418 nan 8.190 nan 0.000 0.451 44 T N 0.634 115.145 114.554 -0.072 0.000 2.708 44 T HA -0.185 4.168 4.350 0.004 0.000 0.266 44 T C 2.114 176.678 174.700 -0.226 0.000 1.037 44 T CA 1.702 63.686 62.100 -0.194 0.000 1.146 44 T CB -0.512 68.113 68.868 -0.406 0.000 0.865 44 T HN 0.574 nan 8.240 nan 0.000 0.435 45 A N 1.491 124.164 122.820 -0.245 0.000 1.940 45 A HA 0.049 4.372 4.320 0.004 0.000 0.219 45 A C 2.630 180.060 177.584 -0.257 0.000 1.176 45 A CA 2.010 53.896 52.037 -0.252 0.000 0.631 45 A CB -1.109 17.727 19.000 -0.273 0.000 0.814 45 A HN 0.531 nan 8.150 nan 0.000 0.446 46 A N -0.200 122.428 122.820 -0.320 0.000 1.873 46 A HA -0.021 4.301 4.320 0.004 0.000 0.215 46 A C 2.151 179.666 177.584 -0.114 0.000 1.186 46 A CA 1.439 53.330 52.037 -0.244 0.000 0.616 46 A CB -0.627 18.221 19.000 -0.254 0.000 0.823 46 A HN 0.482 nan 8.150 nan 0.000 0.442 47 L N -0.614 120.569 121.223 -0.066 0.000 2.079 47 L HA -0.152 4.190 4.340 0.004 0.000 0.210 47 L C 1.912 178.777 176.870 -0.008 0.000 1.081 47 L CA 0.957 55.799 54.840 0.003 0.000 0.752 47 L CB -0.540 41.575 42.059 0.093 0.000 0.896 47 L HN 0.344 nan 8.230 nan 0.000 0.433 48 L N -0.153 121.040 121.223 -0.050 0.000 2.627 48 L HA 0.141 4.483 4.340 0.004 0.000 0.233 48 L C 1.316 178.151 176.870 -0.057 0.000 1.144 48 L CA 0.466 55.276 54.840 -0.050 0.000 0.892 48 L CB -0.524 41.480 42.059 -0.091 0.000 1.039 48 L HN 0.513 nan 8.230 nan 0.000 0.442 49 G N -0.229 108.532 108.800 -0.065 0.000 2.141 49 G HA2 -0.232 3.730 3.960 0.004 0.000 0.242 49 G HA3 -0.232 3.730 3.960 0.004 0.000 0.242 49 G C 0.708 175.564 174.900 -0.074 0.000 0.982 49 G CA 0.006 45.071 45.100 -0.058 0.000 0.662 49 G HN 0.366 nan 8.290 nan 0.000 0.527 50 Q N -0.872 118.862 119.800 -0.109 0.000 2.217 50 Q HA 0.265 4.607 4.340 0.004 0.000 0.217 50 Q C 0.787 176.698 176.000 -0.148 0.000 0.844 50 Q CA 0.661 56.397 55.803 -0.112 0.000 0.957 50 Q CB 0.879 29.551 28.738 -0.111 0.000 1.127 50 Q HN 0.656 nan 8.270 nan 0.000 0.503 51 Q N -0.536 119.139 119.800 -0.208 0.000 2.511 51 Q HA 0.707 5.050 4.340 0.004 0.000 0.289 51 Q C -1.328 174.569 176.000 -0.171 0.000 1.021 51 Q CA -0.639 55.003 55.803 -0.268 0.000 0.785 51 Q CB 2.134 30.416 28.738 -0.761 0.000 1.472 51 Q HN 0.056 nan 8.270 nan 0.000 0.411 52 A N 1.502 124.292 122.820 -0.051 0.000 2.292 52 A HA 0.687 5.009 4.320 0.004 0.000 0.319 52 A C -0.502 177.148 177.584 0.109 0.000 1.206 52 A CA -0.489 51.564 52.037 0.027 0.000 0.835 52 A CB 0.360 19.396 19.000 0.059 0.000 1.164 52 A HN 0.563 nan 8.150 nan 0.000 0.505 53 L N 3.448 124.720 121.223 0.082 0.000 2.326 53 L HA 0.338 4.680 4.340 0.004 0.000 0.278 53 L C -2.032 174.903 176.870 0.109 0.000 1.092 53 L CA -1.887 53.037 54.840 0.140 0.000 0.810 53 L CB 1.227 43.342 42.059 0.092 0.000 1.153 53 L HN 0.469 nan 8.230 nan 0.000 0.439 54 P HA 0.014 nan 4.420 nan 0.000 0.269 54 P C 0.206 177.536 177.300 0.050 0.000 1.215 54 P CA -0.118 63.021 63.100 0.065 0.000 0.780 54 P CB 0.781 32.511 31.700 0.049 0.000 0.898 55 A N 2.295 125.136 122.820 0.035 0.000 1.917 55 A HA -0.255 4.067 4.320 0.004 0.000 0.219 55 A C 1.752 179.352 177.584 0.027 0.000 1.182 55 A CA 2.141 54.195 52.037 0.028 0.000 0.633 55 A CB -1.301 17.711 19.000 0.020 0.000 0.819 55 A HN 0.508 nan 8.150 nan 0.000 0.448 56 D N -0.211 120.205 120.400 0.025 0.000 2.117 56 D HA -0.016 4.626 4.640 0.004 0.000 0.198 56 D C 2.277 178.594 176.300 0.030 0.000 0.982 56 D CA 1.498 55.511 54.000 0.023 0.000 0.828 56 D CB -0.509 40.301 40.800 0.018 0.000 0.967 56 D HN 0.432 nan 8.370 nan 0.000 0.464 57 A N 1.139 123.984 122.820 0.041 0.000 1.902 57 A HA -0.080 4.242 4.320 0.004 0.000 0.217 57 A C 2.326 179.940 177.584 0.050 0.000 1.181 57 A CA 2.299 54.367 52.037 0.053 0.000 0.623 57 A CB -0.752 18.296 19.000 0.081 0.000 0.818 57 A HN 0.235 nan 8.150 nan 0.000 0.443 58 A N -0.408 122.440 122.820 0.046 0.000 1.908 58 A HA -0.180 4.142 4.320 0.004 0.000 0.218 58 A C 2.275 179.876 177.584 0.028 0.000 1.181 58 A CA 1.634 53.693 52.037 0.037 0.000 0.627 58 A CB -0.451 18.569 19.000 0.033 0.000 0.818 58 A HN 0.549 nan 8.150 nan 0.000 0.445 59 R N -1.418 119.097 120.500 0.025 0.000 2.075 59 R HA -0.033 4.309 4.340 0.004 0.000 0.232 59 R C 2.143 178.455 176.300 0.019 0.000 1.126 59 R CA 1.264 57.375 56.100 0.019 0.000 0.963 59 R CB -0.482 29.828 30.300 0.016 0.000 0.858 59 R HN 0.485 nan 8.270 nan 0.000 0.435 60 L N 0.822 122.058 121.223 0.022 0.000 1.976 60 L HA -0.185 4.157 4.340 0.004 0.000 0.209 60 L C 2.393 179.277 176.870 0.023 0.000 1.071 60 L CA 1.676 56.529 54.840 0.022 0.000 0.746 60 L CB -0.487 41.588 42.059 0.026 0.000 0.890 60 L HN 0.093 nan 8.230 nan 0.000 0.432 61 V N -2.334 117.598 119.914 0.030 0.000 2.407 61 V HA -0.092 4.030 4.120 0.004 0.000 0.248 61 V C 2.317 178.423 176.094 0.021 0.000 1.055 61 V CA 1.755 64.073 62.300 0.030 0.000 1.049 61 V CB -1.998 29.851 31.823 0.043 0.000 0.662 61 V HN 0.460 nan 8.190 nan 0.000 0.455 62 G N 0.004 108.816 108.800 0.020 0.000 2.442 62 G HA2 -0.168 3.795 3.960 0.004 0.000 0.219 62 G HA3 -0.168 3.795 3.960 0.004 0.000 0.219 62 G C 1.724 176.630 174.900 0.010 0.000 1.141 62 G CA 1.358 46.466 45.100 0.014 0.000 0.763 62 G HN 0.935 nan 8.290 nan 0.000 0.554 63 A N 0.757 123.583 122.820 0.010 0.000 1.872 63 A HA 0.070 4.392 4.320 0.004 0.000 0.214 63 A C 2.289 179.875 177.584 0.003 0.000 1.187 63 A CA 1.811 53.852 52.037 0.006 0.000 0.614 63 A CB -0.325 18.679 19.000 0.007 0.000 0.826 63 A HN 0.352 nan 8.150 nan 0.000 0.442 64 K N -0.653 119.749 120.400 0.004 0.000 2.152 64 K HA -0.028 4.295 4.320 0.004 0.000 0.206 64 K C 1.087 177.682 176.600 -0.008 0.000 1.048 64 K CA 1.252 57.538 56.287 -0.002 0.000 0.933 64 K CB -0.242 32.259 32.500 0.000 0.000 0.721 64 K HN 0.455 nan 8.250 nan 0.000 0.447 65 L N 0.023 121.243 121.223 -0.004 0.000 2.693 65 L HA 0.100 4.442 4.340 0.004 0.000 0.235 65 L C -0.171 176.697 176.870 -0.005 0.000 1.127 65 L CA -0.226 54.609 54.840 -0.008 0.000 0.914 65 L CB 0.169 42.226 42.059 -0.004 0.000 1.193 65 L HN 0.123 nan 8.230 nan 0.000 0.502 66 D N 1.241 121.640 120.400 -0.002 0.000 2.699 66 D HA -0.190 4.452 4.640 0.004 0.000 0.239 66 D C -0.301 176.000 176.300 0.001 0.000 1.136 66 D CA 0.596 54.595 54.000 -0.001 0.000 0.668 66 D CB -0.909 39.889 40.800 -0.004 0.000 1.060 66 D HN 0.159 nan 8.370 nan 0.000 0.429 67 L N 0.794 122.019 121.223 0.003 0.000 2.371 67 L HA 0.310 4.652 4.340 0.004 0.000 0.272 67 L C 1.311 178.184 176.870 0.005 0.000 1.124 67 L CA -0.828 54.015 54.840 0.005 0.000 0.816 67 L CB 0.688 42.751 42.059 0.008 0.000 1.129 67 L HN 0.168 nan 8.230 nan 0.000 0.448 68 D N 1.055 121.457 120.400 0.004 0.000 2.384 68 D HA -0.030 4.612 4.640 0.004 0.000 0.244 68 D C 0.601 176.904 176.300 0.005 0.000 1.251 68 D CA -0.288 53.714 54.000 0.004 0.000 0.961 68 D CB 0.732 41.534 40.800 0.003 0.000 1.116 68 D HN 0.381 nan 8.370 nan 0.000 0.484 69 E N -0.544 119.659 120.200 0.005 0.000 2.216 69 E HA -0.102 4.250 4.350 0.004 0.000 0.192 69 E C 1.154 177.757 176.600 0.005 0.000 0.988 69 E CA 0.627 57.030 56.400 0.005 0.000 0.834 69 E CB -0.090 29.613 29.700 0.005 0.000 0.772 69 E HN 0.482 nan 8.360 nan 0.000 0.479 70 D N 0.317 120.720 120.400 0.005 0.000 2.144 70 D HA -0.072 4.570 4.640 0.004 0.000 0.199 70 D C 1.964 178.267 176.300 0.005 0.000 0.984 70 D CA 0.887 54.889 54.000 0.004 0.000 0.834 70 D CB -0.072 40.730 40.800 0.003 0.000 0.955 70 D HN -0.034 nan 8.370 nan 0.000 0.465 71 S N -0.054 115.649 115.700 0.005 0.000 2.355 71 S HA -0.050 4.422 4.470 0.004 0.000 0.222 71 S C 2.164 176.769 174.600 0.008 0.000 1.031 71 S CA 0.454 58.658 58.200 0.006 0.000 0.993 71 S CB -0.099 63.105 63.200 0.007 0.000 0.859 71 S HN 0.268 nan 8.310 nan 0.000 0.453 72 I N 1.102 121.678 120.570 0.009 0.000 2.286 72 I HA -0.172 4.001 4.170 0.004 0.000 0.248 72 I C 2.293 178.417 176.117 0.012 0.000 1.115 72 I CA 0.765 62.072 61.300 0.012 0.000 1.392 72 I CB -0.293 37.714 38.000 0.012 0.000 1.065 72 I HN 0.223 nan 8.210 nan 0.000 0.418 73 L N 0.676 121.904 121.223 0.010 0.000 2.046 73 L HA -0.178 4.165 4.340 0.004 0.000 0.208 73 L C 2.313 179.188 176.870 0.009 0.000 1.077 73 L CA 1.779 56.625 54.840 0.009 0.000 0.747 73 L CB -0.386 41.677 42.059 0.007 0.000 0.896 73 L HN 0.122 nan 8.230 nan 0.000 0.432 74 L N -1.156 120.070 121.223 0.006 0.000 2.046 74 L HA -0.249 4.093 4.340 0.004 0.000 0.208 74 L C 2.451 179.323 176.870 0.003 0.000 1.077 74 L CA 1.243 56.085 54.840 0.004 0.000 0.747 74 L CB -0.500 41.560 42.059 0.002 0.000 0.896 74 L HN 0.309 nan 8.230 nan 0.000 0.432 75 L N -0.798 120.428 121.223 0.006 0.000 2.265 75 L HA -0.221 4.122 4.340 0.004 0.000 0.215 75 L C 2.310 179.187 176.870 0.011 0.000 1.117 75 L CA 1.008 55.851 54.840 0.005 0.000 0.782 75 L CB -0.309 41.757 42.059 0.011 0.000 0.914 75 L HN 0.389 nan 8.230 nan 0.000 0.441 76 Q N -0.987 118.823 119.800 0.017 0.000 2.424 76 Q HA 0.106 4.449 4.340 0.004 0.000 0.204 76 Q C 0.488 176.500 176.000 0.021 0.000 0.933 76 Q CA 0.100 55.917 55.803 0.025 0.000 0.929 76 Q CB 0.269 29.021 28.738 0.023 0.000 1.037 76 Q HN 0.469 nan 8.270 nan 0.000 0.511 77 M N 1.194 120.801 119.600 0.012 0.000 2.233 77 M HA 0.128 4.611 4.480 0.004 0.000 0.350 77 M C -0.137 176.167 176.300 0.007 0.000 1.176 77 M CA -0.373 54.932 55.300 0.009 0.000 1.150 77 M CB 0.758 33.360 32.600 0.003 0.000 1.530 77 M HN -0.032 nan 8.290 nan 0.000 0.459 78 I N 4.917 125.492 120.570 0.009 0.000 2.517 78 I HA 0.150 4.323 4.170 0.004 0.000 0.285 78 I C -1.842 174.274 176.117 -0.002 0.000 1.106 78 I CA -2.437 58.867 61.300 0.008 0.000 1.402 78 I CB -0.601 37.406 38.000 0.012 0.000 1.399 78 I HN 0.335 nan 8.210 nan 0.000 0.535 79 P HA 0.106 nan 4.420 nan 0.000 0.276 79 P C -0.441 176.849 177.300 -0.016 0.000 1.252 79 P CA -0.725 62.365 63.100 -0.018 0.000 0.802 79 P CB 1.335 33.016 31.700 -0.032 0.000 1.035 80 L N 3.006 124.219 121.223 -0.016 0.000 2.334 80 L HA 0.219 4.561 4.340 0.004 0.000 0.286 80 L C 0.499 177.356 176.870 -0.022 0.000 1.108 80 L CA -0.143 54.687 54.840 -0.016 0.000 0.875 80 L CB -1.047 41.004 42.059 -0.013 0.000 1.246 80 L HN 0.390 nan 8.230 nan 0.000 0.439 81 R N 3.137 123.622 120.500 -0.025 0.000 2.582 81 R HA 0.602 4.944 4.340 0.004 0.000 0.271 81 R C 0.126 176.407 176.300 -0.031 0.000 1.078 81 R CA 0.099 56.179 56.100 -0.033 0.000 1.127 81 R CB 0.837 31.115 30.300 -0.037 0.000 1.038 81 R HN 0.840 nan 8.270 nan 0.000 0.500 82 G N 0.426 109.205 108.800 -0.035 0.000 2.308 82 G HA2 -0.094 3.869 3.960 0.004 0.000 0.182 82 G HA3 -0.094 3.869 3.960 0.004 0.000 0.182 82 G C 0.182 175.064 174.900 -0.030 0.000 1.488 82 G CA -0.458 44.623 45.100 -0.032 0.000 1.144 82 G HN 0.845 nan 8.290 nan 0.000 0.608 83 C N 1.245 120.524 119.300 -0.034 0.000 2.563 83 C HA 0.535 4.997 4.460 0.004 0.000 0.268 83 C C 1.344 176.321 174.990 -0.021 0.000 1.365 83 C CA -0.371 58.629 59.018 -0.031 0.000 1.754 83 C CB -1.217 26.499 27.740 -0.040 0.000 1.932 83 C HN 0.577 nan 8.230 nan 0.000 0.536 84 I N 2.721 123.278 120.570 -0.021 0.000 2.441 84 I HA 0.157 4.329 4.170 0.004 0.000 0.287 84 I C 1.382 177.488 176.117 -0.018 0.000 1.049 84 I CA 0.277 61.566 61.300 -0.018 0.000 1.381 84 I CB 0.784 38.769 38.000 -0.025 0.000 1.409 84 I HN 0.179 nan 8.210 nan 0.000 0.523 85 D N 3.846 124.238 120.400 -0.014 0.000 2.092 85 D HA -0.234 4.408 4.640 0.004 0.000 0.193 85 D C 0.586 176.876 176.300 -0.017 0.000 0.994 85 D CA 1.702 55.694 54.000 -0.013 0.000 0.828 85 D CB 0.243 41.038 40.800 -0.009 0.000 0.963 85 D HN 0.578 nan 8.370 nan 0.000 0.450 86 D N -1.675 118.711 120.400 -0.024 0.000 2.846 86 D HA 0.255 4.897 4.640 0.004 0.000 0.279 86 D C 0.053 176.328 176.300 -0.042 0.000 1.222 86 D CA -0.302 53.682 54.000 -0.027 0.000 0.769 86 D CB -0.137 40.650 40.800 -0.022 0.000 1.299 86 D HN 0.186 nan 8.370 nan 0.000 0.537 87 R N -0.135 120.338 120.500 -0.045 0.000 1.706 87 R HA -0.206 4.136 4.340 0.004 0.000 0.091 87 R C 0.057 176.276 176.300 -0.134 0.000 0.932 87 R CA 1.556 57.620 56.100 -0.060 0.000 1.944 87 R CB -1.227 29.048 30.300 -0.041 0.000 0.506 87 R HN 0.311 nan 8.270 nan 0.000 0.707 88 I N 2.700 123.165 120.570 -0.174 0.000 2.378 88 I HA 0.328 4.501 4.170 0.004 0.000 0.291 88 I C -2.098 173.927 176.117 -0.155 0.000 0.992 88 I CA -3.011 58.088 61.300 -0.334 0.000 1.154 88 I CB 0.805 38.612 38.000 -0.321 0.000 1.315 88 I HN -0.046 nan 8.210 nan 0.000 0.448 89 P HA 0.156 nan 4.420 nan 0.000 0.268 89 P C 0.917 178.272 177.300 0.093 0.000 1.205 89 P CA -0.022 63.096 63.100 0.030 0.000 0.771 89 P CB 0.531 32.286 31.700 0.092 0.000 0.858 90 T N -2.208 112.376 114.554 0.049 0.000 3.044 90 T HA 0.013 4.365 4.350 0.004 0.000 0.255 90 T C 0.508 175.232 174.700 0.040 0.000 1.073 90 T CA 0.155 62.268 62.100 0.021 0.000 1.125 90 T CB -0.609 68.257 68.868 -0.003 0.000 0.908 90 T HN 0.318 nan 8.240 nan 0.000 0.480 91 D N 3.005 123.448 120.400 0.071 0.000 2.417 91 D HA 0.203 4.845 4.640 0.004 0.000 0.250 91 D C -1.582 174.792 176.300 0.124 0.000 1.166 91 D CA -1.899 52.148 54.000 0.079 0.000 0.881 91 D CB 1.385 42.232 40.800 0.079 0.000 1.164 91 D HN -0.006 nan 8.370 nan 0.000 0.467 92 P HA -0.152 nan 4.420 nan 0.000 0.216 92 P C 1.094 178.476 177.300 0.136 0.000 1.153 92 P CA 1.340 64.506 63.100 0.111 0.000 0.858 92 P CB 0.156 31.887 31.700 0.052 0.000 0.789 93 T N -0.977 113.644 114.554 0.112 0.000 2.708 93 T HA -0.151 4.202 4.350 0.004 0.000 0.266 93 T C 1.811 176.631 174.700 0.199 0.000 1.037 93 T CA 1.504 63.675 62.100 0.118 0.000 1.146 93 T CB -0.783 68.161 68.868 0.127 0.000 0.865 93 T HN 0.100 nan 8.240 nan 0.000 0.435 94 M N -0.328 119.409 119.600 0.228 0.000 2.132 94 M HA -0.029 4.454 4.480 0.004 0.000 0.263 94 M C 2.222 178.684 176.300 0.270 0.000 1.065 94 M CA 1.518 56.993 55.300 0.291 0.000 1.122 94 M CB -0.494 32.212 32.600 0.177 0.000 1.365 94 M HN 0.224 nan 8.290 nan 0.000 0.411 95 Y N 1.451 121.826 120.300 0.125 0.000 2.193 95 Y HA -0.262 4.287 4.550 -0.003 0.000 0.285 95 Y C 2.402 178.374 175.900 0.121 0.000 1.166 95 Y CA 1.667 59.840 58.100 0.123 0.000 1.181 95 Y CB -0.094 38.407 38.460 0.068 0.000 0.976 95 Y HN 0.060 nan 8.280 nan 0.000 0.520 96 R N -0.321 120.186 120.500 0.012 0.000 2.105 96 R HA -0.194 4.148 4.340 0.004 0.000 0.239 96 R C 2.118 178.237 176.300 -0.302 0.000 1.135 96 R CA 1.716 57.713 56.100 -0.172 0.000 0.967 96 R CB -1.471 28.654 30.300 -0.291 0.000 0.861 96 R HN 0.453 nan 8.270 nan 0.000 0.442 97 F N -0.801 119.135 119.950 -0.024 0.000 2.186 97 F HA -0.178 4.350 4.527 0.001 0.000 0.299 97 F C 2.385 178.144 175.800 -0.068 0.000 1.090 97 F CA 0.956 58.940 58.000 -0.026 0.000 1.307 97 F CB -0.681 38.320 39.000 0.003 0.000 1.019 97 F HN -0.005 nan 8.300 nan 0.000 0.489 98 Y N 1.240 121.483 120.300 -0.096 0.000 2.181 98 Y HA -0.268 4.287 4.550 0.007 0.000 0.288 98 Y C 2.460 178.174 175.900 -0.309 0.000 1.146 98 Y CA 1.997 59.952 58.100 -0.242 0.000 1.164 98 Y CB -0.589 37.634 38.460 -0.396 0.000 0.982 98 Y HN 0.165 nan 8.280 nan 0.000 0.515 99 E N -0.197 119.734 120.200 -0.449 0.000 2.118 99 E HA -0.270 4.083 4.350 0.004 0.000 0.195 99 E C 2.121 178.625 176.600 -0.159 0.000 0.992 99 E CA 1.715 57.942 56.400 -0.288 0.000 0.804 99 E CB -0.238 29.404 29.700 -0.097 0.000 0.741 99 E HN 0.577 nan 8.360 nan 0.000 0.458 100 M N 0.237 119.788 119.600 -0.081 0.000 2.106 100 M HA -0.225 4.257 4.480 0.004 0.000 0.259 100 M C 2.251 178.576 176.300 0.042 0.000 1.068 100 M CA 1.417 56.753 55.300 0.060 0.000 1.100 100 M CB -0.220 32.429 32.600 0.081 0.000 1.351 100 M HN 0.225 nan 8.290 nan 0.000 0.404 101 L N -0.761 120.400 121.223 -0.102 0.000 2.093 101 L HA -0.195 4.148 4.340 0.004 0.000 0.208 101 L C 2.703 179.435 176.870 -0.231 0.000 1.085 101 L CA 0.982 55.727 54.840 -0.157 0.000 0.755 101 L CB -0.845 41.076 42.059 -0.231 0.000 0.904 101 L HN 0.370 nan 8.230 nan 0.000 0.435 102 Q N -0.250 119.332 119.800 -0.363 0.000 2.167 102 Q HA -0.121 4.222 4.340 0.004 0.000 0.202 102 Q C 2.339 178.223 176.000 -0.192 0.000 0.970 102 Q CA 1.271 56.900 55.803 -0.289 0.000 0.855 102 Q CB -0.103 28.467 28.738 -0.279 0.000 0.911 102 Q HN 0.407 nan 8.270 nan 0.000 0.438 103 V N -0.994 118.803 119.914 -0.195 0.000 2.379 103 V HA -0.167 3.955 4.120 0.004 0.000 0.243 103 V C 1.198 177.013 176.094 -0.464 0.000 1.035 103 V CA 1.427 63.525 62.300 -0.337 0.000 1.035 103 V CB -0.377 31.198 31.823 -0.415 0.000 0.673 103 V HN 0.269 nan 8.190 nan 0.000 0.457 104 Y N 0.290 120.550 120.300 -0.066 0.000 2.481 104 Y HA 0.394 4.946 4.550 0.004 0.000 0.247 104 Y C 2.192 178.061 175.900 -0.051 0.000 1.151 104 Y CA 0.285 58.357 58.100 -0.047 0.000 1.238 104 Y CB -0.051 38.388 38.460 -0.034 0.000 1.179 104 Y HN 0.192 nan 8.280 nan 0.000 0.524 105 G N 0.472 109.286 108.800 0.024 0.000 2.446 105 G HA2 -0.328 3.635 3.960 0.004 0.000 0.217 105 G HA3 -0.328 3.635 3.960 0.004 0.000 0.217 105 G C 1.777 176.678 174.900 0.001 0.000 1.168 105 G CA 1.954 47.052 45.100 -0.003 0.000 0.771 105 G HN 0.426 nan 8.290 nan 0.000 0.551 106 T N -2.124 112.426 114.554 -0.006 0.000 2.985 106 T HA -0.023 4.329 4.350 0.004 0.000 0.266 106 T C 2.292 177.003 174.700 0.019 0.000 1.076 106 T CA 1.810 63.912 62.100 0.003 0.000 1.135 106 T CB -0.422 68.444 68.868 -0.004 0.000 0.890 106 T HN 0.155 nan 8.240 nan 0.000 0.480 107 T N 2.297 116.876 114.554 0.042 0.000 2.812 107 T HA 0.184 4.537 4.350 0.004 0.000 0.264 107 T C 1.879 176.613 174.700 0.057 0.000 1.042 107 T CA 0.802 62.947 62.100 0.074 0.000 1.140 107 T CB -0.464 68.503 68.868 0.164 0.000 0.870 107 T HN 0.261 nan 8.240 nan 0.000 0.445 108 L N 0.895 122.151 121.223 0.056 0.000 2.012 108 L HA -0.161 4.181 4.340 0.004 0.000 0.210 108 L C 2.697 179.534 176.870 -0.055 0.000 1.073 108 L CA 1.540 56.386 54.840 0.010 0.000 0.748 108 L CB -0.472 41.591 42.059 0.007 0.000 0.891 108 L HN 0.221 nan 8.230 nan 0.000 0.431 109 K N 0.196 120.552 120.400 -0.073 0.000 2.009 109 K HA -0.247 4.076 4.320 0.004 0.000 0.210 109 K C 2.135 178.602 176.600 -0.222 0.000 1.049 109 K CA 1.642 57.821 56.287 -0.180 0.000 0.929 109 K CB -0.188 32.276 32.500 -0.060 0.000 0.714 109 K HN 0.277 nan 8.250 nan 0.000 0.440 110 A N 1.308 124.103 122.820 -0.042 0.000 1.883 110 A HA -0.152 4.170 4.320 0.004 0.000 0.217 110 A C 2.174 179.772 177.584 0.023 0.000 1.186 110 A CA 1.586 53.641 52.037 0.030 0.000 0.624 110 A CB -0.652 18.375 19.000 0.045 0.000 0.822 110 A HN 0.362 nan 8.150 nan 0.000 0.444 111 L N -0.778 120.450 121.223 0.008 0.000 2.109 111 L HA -0.104 4.239 4.340 0.004 0.000 0.207 111 L C 2.508 179.414 176.870 0.060 0.000 1.086 111 L CA 0.690 55.548 54.840 0.030 0.000 0.760 111 L CB -0.552 41.528 42.059 0.035 0.000 0.910 111 L HN 0.234 nan 8.230 nan 0.000 0.437 112 V N -0.450 119.477 119.914 0.021 0.000 2.287 112 V HA -0.315 3.808 4.120 0.004 0.000 0.248 112 V C 2.578 178.738 176.094 0.110 0.000 1.053 112 V CA 1.757 64.107 62.300 0.082 0.000 1.027 112 V CB -0.754 30.994 31.823 -0.126 0.000 0.646 112 V HN 0.450 nan 8.190 nan 0.000 0.447 113 H N -0.220 118.916 119.070 0.110 0.000 2.353 113 H HA -0.146 4.412 4.556 0.003 0.000 0.300 113 H C 2.317 177.672 175.328 0.045 0.000 1.090 113 H CA 1.851 57.950 56.048 0.085 0.000 1.327 113 H CB -0.214 29.590 29.762 0.070 0.000 1.383 113 H HN 0.599 nan 8.280 nan 0.000 0.508 114 E N 1.118 121.395 120.200 0.129 0.000 2.047 114 E HA -0.132 4.221 4.350 0.004 0.000 0.191 114 E C 1.754 178.328 176.600 -0.044 0.000 0.987 114 E CA 1.081 57.506 56.400 0.042 0.000 0.799 114 E CB 0.208 29.922 29.700 0.024 0.000 0.752 114 E HN 0.349 nan 8.360 nan 0.000 0.449 115 K N -1.216 119.124 120.400 -0.100 0.000 2.186 115 K HA 0.010 4.333 4.320 0.004 0.000 0.202 115 K C 1.443 177.667 176.600 -0.627 0.000 1.052 115 K CA 0.870 56.939 56.287 -0.363 0.000 0.965 115 K CB 0.193 32.411 32.500 -0.470 0.000 0.746 115 K HN 0.145 nan 8.250 nan 0.000 0.457 116 F N -0.623 119.164 119.950 -0.273 0.000 2.537 116 F HA 0.292 4.822 4.527 0.005 0.000 0.275 116 F C 1.138 176.684 175.800 -0.424 0.000 0.947 116 F CA 0.307 57.943 58.000 -0.606 0.000 1.238 116 F CB 0.769 39.029 39.000 -1.233 0.000 1.071 116 F HN 0.080 nan 8.300 nan 0.000 0.749 117 G N -0.176 108.657 108.800 0.054 0.000 2.346 117 G HA2 0.037 4.000 3.960 0.004 0.000 0.294 117 G HA3 0.037 4.000 3.960 0.004 0.000 0.294 117 G C -1.958 173.181 174.900 0.398 0.000 1.294 117 G CA -0.967 44.270 45.100 0.228 0.000 0.962 117 G HN -0.012 nan 8.290 nan 0.000 0.508 118 D N 0.345 120.893 120.400 0.247 0.000 2.414 118 D HA 0.581 5.224 4.640 0.004 0.000 0.242 118 D C 0.920 177.411 176.300 0.318 0.000 1.129 118 D CA 2.320 56.396 54.000 0.126 0.000 0.885 118 D CB 0.868 41.654 40.800 -0.023 0.000 1.198 118 D HN 1.866 nan 8.370 nan 0.000 0.437 119 G N 1.171 110.162 108.800 0.317 0.000 2.270 119 G HA2 0.282 4.244 3.960 0.004 0.000 0.268 119 G HA3 0.282 4.244 3.960 0.004 0.000 0.268 119 G C -1.210 173.856 174.900 0.277 0.000 1.312 119 G CA -0.207 45.035 45.100 0.237 0.000 1.050 119 G HN 0.858 nan 8.290 nan 0.000 0.474 120 I N -2.277 118.388 120.570 0.158 0.000 3.074 120 I HA 0.844 5.016 4.170 0.004 0.000 0.310 120 I C -0.634 175.522 176.117 0.065 0.000 1.153 120 I CA -1.648 59.703 61.300 0.086 0.000 0.993 120 I CB 1.853 39.866 38.000 0.021 0.000 1.237 120 I HN 0.539 nan 8.210 nan 0.000 0.443 121 I N 2.304 122.863 120.570 -0.019 0.000 2.331 121 I HA 0.332 4.504 4.170 0.004 0.000 0.292 121 I C 0.599 176.692 176.117 -0.040 0.000 0.998 121 I CA -0.154 61.110 61.300 -0.059 0.000 1.267 121 I CB 1.019 38.944 38.000 -0.125 0.000 1.386 121 I HN 0.796 nan 8.210 nan 0.000 0.476 122 S N 4.349 120.041 115.700 -0.013 0.000 2.562 122 S HA 0.348 4.820 4.470 0.004 0.000 0.281 122 S C 0.987 175.552 174.600 -0.059 0.000 1.333 122 S CA -0.040 58.149 58.200 -0.018 0.000 1.052 122 S CB 0.810 64.020 63.200 0.016 0.000 0.884 122 S HN 0.738 nan 8.310 nan 0.000 0.506 123 A N 5.072 127.784 122.820 -0.179 0.000 2.308 123 A HA 0.288 4.610 4.320 0.004 0.000 0.217 123 A C 1.299 178.767 177.584 -0.193 0.000 1.216 123 A CA -0.082 51.692 52.037 -0.439 0.000 0.864 123 A CB -0.144 18.622 19.000 -0.390 0.000 0.902 123 A HN 0.765 nan 8.150 nan 0.000 0.499 124 I N -0.901 119.662 120.570 -0.011 0.000 3.132 124 I HA 0.071 4.243 4.170 0.004 0.000 0.255 124 I C 0.428 176.619 176.117 0.124 0.000 1.118 124 I CA 0.536 61.869 61.300 0.055 0.000 1.463 124 I CB -0.943 37.066 38.000 0.014 0.000 1.356 124 I HN 0.265 nan 8.210 nan 0.000 0.463 125 N N 2.139 120.901 118.700 0.104 0.000 2.739 125 N HA 0.075 4.817 4.740 0.004 0.000 0.266 125 N C -1.465 174.151 175.510 0.177 0.000 1.168 125 N CA 0.131 53.241 53.050 0.099 0.000 1.055 125 N CB -0.501 38.016 38.487 0.051 0.000 1.393 125 N HN 0.050 nan 8.380 nan 0.000 0.514 126 F N 2.426 122.372 119.950 -0.006 0.000 2.635 126 F HA 0.405 4.936 4.527 0.006 0.000 0.314 126 F C -1.547 174.255 175.800 0.004 0.000 1.119 126 F CA -0.839 57.158 58.000 -0.006 0.000 1.000 126 F CB 1.087 40.083 39.000 -0.008 0.000 1.278 126 F HN 0.240 nan 8.300 nan 0.000 0.446 127 K N 4.824 124.733 120.400 -0.819 0.000 2.482 127 K HA 0.869 5.192 4.320 0.004 0.000 0.257 127 K C -2.135 173.856 176.600 -1.015 0.000 0.969 127 K CA -1.104 54.761 56.287 -0.704 0.000 0.842 127 K CB 2.862 35.178 32.500 -0.307 0.000 1.359 127 K HN 0.702 nan 8.250 nan 0.000 0.441 128 L N -1.595 119.306 121.223 -0.536 0.000 2.415 128 L HA 0.686 5.029 4.340 0.004 0.000 0.256 128 L C -1.725 175.055 176.870 -0.149 0.000 1.010 128 L CA -0.409 54.236 54.840 -0.325 0.000 0.826 128 L CB 2.215 44.162 42.059 -0.185 0.000 1.405 128 L HN 0.892 nan 8.230 nan 0.000 0.410 129 D N 0.556 120.895 120.400 -0.103 0.000 2.602 129 D HA 0.573 5.215 4.640 0.004 0.000 0.236 129 D C -1.485 174.795 176.300 -0.033 0.000 1.209 129 D CA -0.479 53.486 54.000 -0.057 0.000 0.831 129 D CB 2.453 43.223 40.800 -0.049 0.000 1.478 129 D HN 0.506 nan 8.370 nan 0.000 0.438 130 V N 0.844 120.748 119.914 -0.015 0.000 2.444 130 V HA 0.415 4.538 4.120 0.004 0.000 0.294 130 V C -0.097 176.005 176.094 0.014 0.000 1.022 130 V CA -0.672 61.633 62.300 0.007 0.000 0.850 130 V CB 1.549 33.379 31.823 0.012 0.000 0.992 130 V HN 0.428 nan 8.190 nan 0.000 0.426 131 K N 3.154 123.566 120.400 0.019 0.000 2.259 131 K HA 0.582 4.904 4.320 0.004 0.000 0.252 131 K C -0.745 175.870 176.600 0.026 0.000 0.936 131 K CA -0.950 55.348 56.287 0.019 0.000 0.810 131 K CB 2.791 35.297 32.500 0.011 0.000 1.143 131 K HN 0.598 nan 8.250 nan 0.000 0.427 132 K N 2.086 122.501 120.400 0.025 0.000 2.185 132 K HA 0.404 4.726 4.320 0.004 0.000 0.269 132 K C -0.877 175.735 176.600 0.020 0.000 0.987 132 K CA -0.642 55.661 56.287 0.026 0.000 0.865 132 K CB 1.183 33.700 32.500 0.028 0.000 1.090 132 K HN 0.421 nan 8.250 nan 0.000 0.450 133 V N 0.625 120.550 119.914 0.018 0.000 2.971 133 V HA 0.804 4.927 4.120 0.004 0.000 0.309 133 V C -0.521 175.581 176.094 0.013 0.000 1.130 133 V CA -1.040 61.268 62.300 0.014 0.000 0.964 133 V CB 1.394 33.224 31.823 0.011 0.000 1.029 133 V HN 0.927 nan 8.190 nan 0.000 0.427 134 A N 2.188 125.014 122.820 0.010 0.000 2.462 134 A HA 0.434 4.756 4.320 0.004 0.000 0.243 134 A C 0.096 177.685 177.584 0.008 0.000 1.076 134 A CA 0.197 52.240 52.037 0.010 0.000 0.773 134 A CB 0.088 19.093 19.000 0.008 0.000 1.010 134 A HN 1.052 nan 8.150 nan 0.000 0.493 135 D N 2.501 122.906 120.400 0.008 0.000 2.249 135 D HA 0.314 4.956 4.640 0.004 0.000 0.246 135 D C -1.577 174.727 176.300 0.006 0.000 1.114 135 D CA -1.809 52.195 54.000 0.007 0.000 0.854 135 D CB 1.388 42.192 40.800 0.007 0.000 1.132 135 D HN 0.146 nan 8.370 nan 0.000 0.461 136 P HA -0.129 nan 4.420 nan 0.000 0.218 136 P C 0.652 177.955 177.300 0.005 0.000 1.146 136 P CA 0.942 64.045 63.100 0.004 0.000 0.813 136 P CB 0.415 32.117 31.700 0.004 0.000 0.778 137 E N -0.814 119.389 120.200 0.005 0.000 2.489 137 E HA 0.231 4.584 4.350 0.004 0.000 0.193 137 E C 1.074 177.677 176.600 0.005 0.000 1.057 137 E CA 0.496 56.899 56.400 0.005 0.000 0.866 137 E CB -0.197 29.506 29.700 0.005 0.000 0.916 137 E HN 0.204 nan 8.360 nan 0.000 0.500 138 G N -0.357 108.446 108.800 0.006 0.000 2.674 138 G HA2 0.253 4.215 3.960 0.004 0.000 0.686 138 G HA3 0.253 4.215 3.960 0.004 0.000 0.686 138 G C 0.240 175.145 174.900 0.007 0.000 1.195 138 G CA -0.433 44.671 45.100 0.007 0.000 0.776 138 G HN 0.542 nan 8.290 nan 0.000 0.654 139 G N 0.453 109.258 108.800 0.008 0.000 2.615 139 G HA2 0.336 4.298 3.960 0.004 0.000 0.218 139 G HA3 0.336 4.298 3.960 0.004 0.000 0.218 139 G C -0.349 174.558 174.900 0.011 0.000 1.339 139 G CA 0.638 45.744 45.100 0.010 0.000 0.884 139 G HN 1.589 nan 8.290 nan 0.000 0.559 140 E N -0.359 119.848 120.200 0.013 0.000 2.367 140 E HA 0.672 5.024 4.350 0.004 0.000 0.273 140 E C -0.221 176.388 176.600 0.015 0.000 0.903 140 E CA -0.888 55.521 56.400 0.015 0.000 0.764 140 E CB 2.036 31.747 29.700 0.018 0.000 1.252 140 E HN 0.592 nan 8.360 nan 0.000 0.446 141 R N 0.547 121.057 120.500 0.017 0.000 2.740 141 R HA 0.713 5.055 4.340 0.004 0.000 0.282 141 R C -1.112 175.204 176.300 0.026 0.000 0.969 141 R CA -1.017 55.093 56.100 0.018 0.000 0.918 141 R CB 1.992 32.300 30.300 0.013 0.000 1.175 141 R HN 0.480 nan 8.270 nan 0.000 0.464 142 A N 2.082 124.923 122.820 0.035 0.000 2.274 142 A HA 0.483 4.805 4.320 0.004 0.000 0.309 142 A C -0.390 177.223 177.584 0.047 0.000 1.226 142 A CA -0.565 51.503 52.037 0.051 0.000 0.853 142 A CB 0.941 19.992 19.000 0.085 0.000 1.146 142 A HN 0.407 nan 8.150 nan 0.000 0.518 143 V N 4.793 124.730 119.914 0.039 0.000 2.313 143 V HA 0.295 4.418 4.120 0.004 0.000 0.278 143 V C -0.385 175.730 176.094 0.034 0.000 1.017 143 V CA 0.018 62.336 62.300 0.030 0.000 0.823 143 V CB 0.588 32.420 31.823 0.015 0.000 1.010 143 V HN 0.721 nan 8.190 nan 0.000 0.443 144 I N 4.052 124.652 120.570 0.049 0.000 2.330 144 I HA 0.361 4.533 4.170 0.004 0.000 0.289 144 I C 0.358 176.487 176.117 0.021 0.000 1.001 144 I CA 0.055 61.381 61.300 0.043 0.000 1.193 144 I CB 1.748 39.802 38.000 0.089 0.000 1.345 144 I HN 0.457 nan 8.210 nan 0.000 0.461 145 T N 7.570 122.118 114.554 -0.010 0.000 2.743 145 T HA 0.515 4.867 4.350 0.004 0.000 0.292 145 T C -0.079 174.586 174.700 -0.060 0.000 0.972 145 T CA -0.455 61.628 62.100 -0.028 0.000 0.967 145 T CB 0.410 69.252 68.868 -0.043 0.000 0.926 145 T HN 0.265 nan 8.240 nan 0.000 0.459 146 L N 3.675 124.889 121.223 -0.014 0.000 2.264 146 L HA 0.529 4.872 4.340 0.004 0.000 0.289 146 L C 0.071 176.916 176.870 -0.041 0.000 1.044 146 L CA -0.733 54.116 54.840 0.016 0.000 0.807 146 L CB 0.796 42.989 42.059 0.222 0.000 1.192 146 L HN 0.518 nan 8.230 nan 0.000 0.425 147 D N 3.074 123.333 120.400 -0.236 0.000 2.420 147 D HA 0.484 5.126 4.640 0.004 0.000 0.255 147 D C -0.372 175.881 176.300 -0.078 0.000 1.185 147 D CA -0.166 53.751 54.000 -0.139 0.000 0.904 147 D CB 1.607 42.302 40.800 -0.175 0.000 1.102 147 D HN 0.593 nan 8.370 nan 0.000 0.534 148 G N 2.054 110.908 108.800 0.091 0.000 2.495 148 G HA2 0.438 4.400 3.960 0.004 0.000 0.318 148 G HA3 0.438 4.400 3.960 0.004 0.000 0.318 148 G C -0.546 174.393 174.900 0.065 0.000 1.257 148 G CA -0.869 44.343 45.100 0.186 0.000 0.962 148 G HN 0.310 nan 8.290 nan 0.000 0.483 149 K N 0.633 121.074 120.400 0.068 0.000 2.401 149 K HA 0.157 4.479 4.320 0.004 0.000 0.278 149 K C -0.505 176.116 176.600 0.034 0.000 1.018 149 K CA -0.447 55.869 56.287 0.048 0.000 0.981 149 K CB 0.214 32.736 32.500 0.036 0.000 0.933 149 K HN 0.436 nan 8.250 nan 0.000 0.477 150 Y N 2.972 123.209 120.300 -0.104 0.000 2.537 150 Y HA 0.329 4.881 4.550 0.003 0.000 0.339 150 Y C 0.247 176.126 175.900 -0.035 0.000 1.066 150 Y CA -0.435 57.578 58.100 -0.144 0.000 1.357 150 Y CB 0.381 38.773 38.460 -0.113 0.000 1.175 150 Y HN 0.645 nan 8.280 nan 0.000 0.525 151 G N 8.636 117.205 108.800 -0.385 0.000 2.504 151 G HA2 0.441 4.403 3.960 0.004 0.000 0.326 151 G HA3 0.441 4.403 3.960 0.004 0.000 0.326 151 G C -3.010 171.494 174.900 -0.660 0.000 1.073 151 G CA -1.581 43.259 45.100 -0.433 0.000 1.030 151 G HN 0.509 nan 8.290 nan 0.000 0.448 152 P HA 0.224 nan 4.420 nan 0.000 0.275 152 P C 0.130 177.333 177.300 -0.162 0.000 1.228 152 P CA -0.162 62.620 63.100 -0.530 0.000 0.786 152 P CB 1.158 32.661 31.700 -0.328 0.000 0.927 153 T N 3.540 118.079 114.554 -0.026 0.000 2.794 153 T HA 0.205 4.557 4.350 0.004 0.000 0.304 153 T C 0.024 174.746 174.700 0.037 0.000 0.973 153 T CA -0.211 61.901 62.100 0.020 0.000 0.972 153 T CB -0.448 68.448 68.868 0.047 0.000 0.952 153 T HN 0.198 nan 8.240 nan 0.000 0.509 154 K N 4.737 125.164 120.400 0.045 0.000 2.307 154 K HA 0.382 4.704 4.320 0.004 0.000 0.263 154 K C -2.201 174.483 176.600 0.141 0.000 0.973 154 K CA -1.864 54.465 56.287 0.070 0.000 0.846 154 K CB 1.202 33.732 32.500 0.049 0.000 1.100 154 K HN 0.355 nan 8.250 nan 0.000 0.438 155 P HA -0.078 nan 4.420 nan 0.000 0.263 155 P C -0.810 176.552 177.300 0.104 0.000 1.175 155 P CA 0.310 63.429 63.100 0.032 0.000 0.761 155 P CB 0.132 31.807 31.700 -0.042 0.000 0.794 156 F N 0.000 119.948 119.950 -0.004 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 156 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574