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 1vs5_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 M N 0.902 120.500 119.600 -0.004 0.000 2.514 2 M HA 0.337 4.817 4.480 0.000 0.000 0.258 2 M C 1.548 177.846 176.300 -0.003 0.000 1.159 2 M CA 0.864 56.163 55.300 -0.002 0.000 1.116 2 M CB -0.993 31.606 32.600 -0.002 0.000 1.333 2 M HN 0.730 nan 8.290 nan 0.000 0.487 3 Q N -0.493 119.304 119.800 -0.005 0.000 2.322 3 Q HA 0.050 4.391 4.340 0.000 0.000 0.250 3 Q C -0.419 175.577 176.000 -0.008 0.000 0.853 3 Q CA 0.273 56.073 55.803 -0.005 0.000 0.951 3 Q CB 1.291 30.026 28.738 -0.005 0.000 1.114 3 Q HN 0.160 nan 8.270 nan 0.000 0.523 4 D N 0.166 120.560 120.400 -0.010 0.000 2.364 4 D HA 0.129 4.769 4.640 0.000 0.000 0.251 4 D C -2.158 174.133 176.300 -0.016 0.000 1.282 4 D CA -1.563 52.428 54.000 -0.015 0.000 0.927 4 D CB 1.664 42.452 40.800 -0.021 0.000 1.267 4 D HN 0.036 nan 8.370 nan 0.000 0.531 5 P HA -0.067 nan 4.420 nan 0.000 0.221 5 P C 1.652 178.942 177.300 -0.016 0.000 1.150 5 P CA 0.202 63.295 63.100 -0.011 0.000 0.800 5 P CB 0.930 32.627 31.700 -0.006 0.000 0.787 6 I N 0.716 121.272 120.570 -0.023 0.000 2.277 6 I HA -0.092 4.078 4.170 0.000 0.000 0.243 6 I C 2.632 178.724 176.117 -0.041 0.000 1.094 6 I CA 1.196 62.477 61.300 -0.033 0.000 1.393 6 I CB -1.941 36.034 38.000 -0.042 0.000 1.078 6 I HN -0.077 nan 8.210 nan 0.000 0.417 7 A N 0.650 123.444 122.820 -0.043 0.000 1.978 7 A HA -0.295 4.025 4.320 0.000 0.000 0.220 7 A C 2.069 179.631 177.584 -0.037 0.000 1.170 7 A CA 2.302 54.311 52.037 -0.047 0.000 0.636 7 A CB -0.843 18.131 19.000 -0.043 0.000 0.810 7 A HN 0.480 nan 8.150 nan 0.000 0.448 8 D N -0.865 119.518 120.400 -0.027 0.000 2.117 8 D HA -0.192 4.448 4.640 0.000 0.000 0.198 8 D C 1.926 178.214 176.300 -0.020 0.000 0.982 8 D CA 1.578 55.566 54.000 -0.019 0.000 0.828 8 D CB -0.273 40.519 40.800 -0.012 0.000 0.967 8 D HN 0.459 nan 8.370 nan 0.000 0.464 9 M N -0.164 119.423 119.600 -0.022 0.000 2.073 9 M HA -0.216 4.264 4.480 0.000 0.000 0.258 9 M C 1.873 178.154 176.300 -0.031 0.000 1.070 9 M CA 1.583 56.870 55.300 -0.022 0.000 1.103 9 M CB -0.183 32.402 32.600 -0.025 0.000 1.321 9 M HN 0.134 nan 8.290 nan 0.000 0.405 10 L N -0.618 120.578 121.223 -0.045 0.000 2.017 10 L HA -0.203 4.137 4.340 0.000 0.000 0.208 10 L C 2.420 179.266 176.870 -0.040 0.000 1.073 10 L CA 1.871 56.678 54.840 -0.055 0.000 0.745 10 L CB -1.546 40.472 42.059 -0.069 0.000 0.894 10 L HN 0.380 nan 8.230 nan 0.000 0.432 11 T N -0.323 114.211 114.554 -0.032 0.000 2.652 11 T HA -0.183 4.167 4.350 0.000 0.000 0.267 11 T C 1.978 176.671 174.700 -0.012 0.000 1.039 11 T CA 1.365 63.452 62.100 -0.022 0.000 1.153 11 T CB -0.283 68.574 68.868 -0.018 0.000 0.863 11 T HN 0.317 nan 8.240 nan 0.000 0.428 12 R N 0.452 120.947 120.500 -0.009 0.000 2.152 12 R HA 0.055 4.395 4.340 0.000 0.000 0.232 12 R C 2.374 178.676 176.300 0.003 0.000 1.117 12 R CA 1.004 57.104 56.100 -0.000 0.000 0.981 12 R CB -0.523 29.778 30.300 0.003 0.000 0.870 12 R HN 0.430 nan 8.270 nan 0.000 0.451 13 I N 0.886 121.452 120.570 -0.006 0.000 2.277 13 I HA -0.222 3.948 4.170 0.000 0.000 0.243 13 I C 2.736 178.854 176.117 0.001 0.000 1.094 13 I CA 1.128 62.425 61.300 -0.004 0.000 1.393 13 I CB -0.242 37.742 38.000 -0.025 0.000 1.078 13 I HN 0.170 nan 8.210 nan 0.000 0.417 14 R N 0.895 121.390 120.500 -0.009 0.000 2.090 14 R HA -0.076 4.264 4.340 0.000 0.000 0.228 14 R C 1.763 178.070 176.300 0.010 0.000 1.110 14 R CA 1.397 57.496 56.100 -0.002 0.000 0.973 14 R CB -0.518 29.774 30.300 -0.014 0.000 0.869 14 R HN 0.264 nan 8.270 nan 0.000 0.440 15 N N 0.696 119.400 118.700 0.008 0.000 2.244 15 N HA -0.066 4.674 4.740 0.000 0.000 0.183 15 N C 1.790 177.313 175.510 0.021 0.000 1.016 15 N CA 1.497 54.554 53.050 0.012 0.000 0.866 15 N CB -0.267 38.225 38.487 0.008 0.000 0.980 15 N HN 0.507 nan 8.380 nan 0.000 0.430 16 G N 1.093 109.909 108.800 0.027 0.000 2.394 16 G HA2 -0.197 3.763 3.960 0.000 0.000 0.214 16 G HA3 -0.197 3.763 3.960 0.000 0.000 0.214 16 G C 1.481 176.415 174.900 0.057 0.000 1.176 16 G CA 0.294 45.417 45.100 0.040 0.000 0.786 16 G HN 0.206 nan 8.290 nan 0.000 0.533 17 Q N 0.615 120.451 119.800 0.061 0.000 2.014 17 Q HA -0.194 4.146 4.340 0.000 0.000 0.207 17 Q C 3.071 179.113 176.000 0.070 0.000 0.993 17 Q CA 1.759 57.614 55.803 0.086 0.000 0.850 17 Q CB -0.818 27.966 28.738 0.076 0.000 0.916 17 Q HN 0.408 nan 8.270 nan 0.000 0.417 18 A N 1.194 124.042 122.820 0.045 0.000 1.927 18 A HA -0.172 4.148 4.320 0.000 0.000 0.220 18 A C 2.113 179.711 177.584 0.024 0.000 1.185 18 A CA 2.116 54.172 52.037 0.031 0.000 0.639 18 A CB -0.715 18.299 19.000 0.022 0.000 0.820 18 A HN 0.410 nan 8.150 nan 0.000 0.451 19 A N -1.243 121.593 122.820 0.027 0.000 2.261 19 A HA 0.247 4.567 4.320 0.000 0.000 0.208 19 A C 0.768 178.365 177.584 0.022 0.000 1.223 19 A CA 0.692 52.742 52.037 0.020 0.000 0.833 19 A CB -0.779 18.234 19.000 0.022 0.000 0.830 19 A HN 0.600 nan 8.150 nan 0.000 0.483 20 N N -0.737 117.981 118.700 0.030 0.000 2.693 20 N HA -0.147 4.593 4.740 0.000 0.000 0.249 20 N C -0.182 175.369 175.510 0.068 0.000 1.119 20 N CA 1.175 54.238 53.050 0.021 0.000 0.717 20 N CB -0.980 37.475 38.487 -0.053 0.000 1.071 20 N HN 0.464 nan 8.380 nan 0.000 0.555 21 K N -0.149 120.302 120.400 0.085 0.000 2.336 21 K HA 0.255 4.575 4.320 0.000 0.000 0.262 21 K C 1.354 178.043 176.600 0.148 0.000 0.992 21 K CA 0.721 57.062 56.287 0.091 0.000 0.927 21 K CB 0.308 32.849 32.500 0.068 0.000 0.956 21 K HN 0.210 nan 8.250 nan 0.000 0.495 22 A N 1.234 124.127 122.820 0.121 0.000 1.871 22 A HA 0.256 4.576 4.320 0.000 0.000 0.211 22 A C 0.501 178.134 177.584 0.081 0.000 1.207 22 A CA 1.384 53.500 52.037 0.131 0.000 0.620 22 A CB 0.054 19.115 19.000 0.101 0.000 0.860 22 A HN 0.652 nan 8.150 nan 0.000 0.450 23 A N -1.214 121.643 122.820 0.063 0.000 2.475 23 A HA 0.604 4.924 4.320 0.000 0.000 0.301 23 A C -0.999 176.612 177.584 0.045 0.000 1.059 23 A CA -0.222 51.844 52.037 0.049 0.000 0.710 23 A CB 1.327 20.353 19.000 0.043 0.000 1.288 23 A HN 1.091 nan 8.150 nan 0.000 0.408 24 V N 1.451 121.390 119.914 0.043 0.000 2.581 24 V HA 0.851 4.971 4.120 0.000 0.000 0.303 24 V C -0.489 175.627 176.094 0.036 0.000 1.041 24 V CA 0.118 62.440 62.300 0.036 0.000 0.907 24 V CB 1.876 33.718 31.823 0.031 0.000 0.994 24 V HN 1.032 nan 8.190 nan 0.000 0.442 25 T N 8.490 123.062 114.554 0.030 0.000 2.893 25 T HA 0.770 5.120 4.350 0.000 0.000 0.293 25 T C -0.595 174.119 174.700 0.023 0.000 1.027 25 T CA -0.532 61.585 62.100 0.029 0.000 0.988 25 T CB 1.449 70.331 68.868 0.024 0.000 1.043 25 T HN 1.037 nan 8.240 nan 0.000 0.461 26 M N 1.084 120.699 119.600 0.024 0.000 2.895 26 M HA 0.517 4.997 4.480 0.000 0.000 0.271 26 M C -3.401 172.911 176.300 0.019 0.000 1.174 26 M CA -2.117 53.194 55.300 0.018 0.000 0.816 26 M CB 1.179 33.788 32.600 0.015 0.000 1.647 26 M HN 0.229 nan 8.290 nan 0.000 0.506 27 P HA 0.140 nan 4.420 nan 0.000 0.265 27 P C -0.391 176.921 177.300 0.019 0.000 1.193 27 P CA 0.373 63.482 63.100 0.014 0.000 0.765 27 P CB 0.423 32.129 31.700 0.010 0.000 0.823 28 S N 1.272 116.984 115.700 0.021 0.000 2.641 28 S HA 0.492 4.962 4.470 0.000 0.000 0.261 28 S C 0.352 174.966 174.600 0.023 0.000 1.257 28 S CA -0.172 58.045 58.200 0.028 0.000 0.983 28 S CB 0.492 63.708 63.200 0.028 0.000 0.990 28 S HN 0.735 nan 8.310 nan 0.000 0.572 29 S N -0.887 114.830 115.700 0.028 0.000 2.606 29 S HA 0.203 4.673 4.470 0.000 0.000 0.290 29 S C 0.201 174.818 174.600 0.029 0.000 1.103 29 S CA -0.746 57.468 58.200 0.022 0.000 0.870 29 S CB 0.467 63.676 63.200 0.015 0.000 1.077 29 S HN 0.512 nan 8.310 nan 0.000 0.448 30 K N 1.843 122.258 120.400 0.024 0.000 2.059 30 K HA -0.138 4.182 4.320 0.000 0.000 0.212 30 K C 1.798 178.415 176.600 0.028 0.000 1.050 30 K CA 1.697 58.000 56.287 0.027 0.000 0.927 30 K CB -0.693 31.819 32.500 0.020 0.000 0.714 30 K HN 0.557 nan 8.250 nan 0.000 0.447 31 L N 1.713 122.946 121.223 0.018 0.000 2.109 31 L HA -0.080 4.261 4.340 0.000 0.000 0.207 31 L C 2.005 178.881 176.870 0.009 0.000 1.086 31 L CA 1.658 56.503 54.840 0.009 0.000 0.760 31 L CB -0.286 41.773 42.059 -0.001 0.000 0.910 31 L HN 0.039 nan 8.230 nan 0.000 0.437 32 K N -0.927 119.482 120.400 0.016 0.000 1.985 32 K HA -0.125 4.195 4.320 0.000 0.000 0.210 32 K C 1.910 178.534 176.600 0.041 0.000 1.047 32 K CA 1.818 58.116 56.287 0.018 0.000 0.932 32 K CB -0.529 31.986 32.500 0.025 0.000 0.716 32 K HN 0.229 nan 8.250 nan 0.000 0.439 33 V N 1.605 121.568 119.914 0.082 0.000 2.392 33 V HA -0.287 3.833 4.120 0.000 0.000 0.249 33 V C 2.386 178.559 176.094 0.132 0.000 1.059 33 V CA 2.023 64.424 62.300 0.169 0.000 1.051 33 V CB -0.885 31.041 31.823 0.173 0.000 0.658 33 V HN 0.383 nan 8.190 nan 0.000 0.455 34 A N 0.303 123.164 122.820 0.069 0.000 1.858 34 A HA -0.181 4.139 4.320 0.000 0.000 0.216 34 A C 2.185 179.761 177.584 -0.013 0.000 1.190 34 A CA 2.103 54.163 52.037 0.038 0.000 0.617 34 A CB -0.552 18.463 19.000 0.025 0.000 0.827 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 I N -0.155 120.399 120.570 -0.027 0.000 2.226 35 I HA -0.233 3.937 4.170 0.000 0.000 0.245 35 I C 2.680 178.730 176.117 -0.111 0.000 1.100 35 I CA 1.062 62.327 61.300 -0.058 0.000 1.374 35 I CB -0.317 37.651 38.000 -0.053 0.000 1.057 35 I HN 0.329 nan 8.210 nan 0.000 0.413 36 A N 0.059 122.803 122.820 -0.125 0.000 2.248 36 A HA -0.161 4.159 4.320 0.000 0.000 0.210 36 A C 1.896 179.090 177.584 -0.651 0.000 1.174 36 A CA 1.458 53.340 52.037 -0.258 0.000 0.750 36 A CB -0.954 17.981 19.000 -0.109 0.000 0.780 36 A HN 0.572 nan 8.150 nan 0.000 0.478 37 N N -1.209 117.224 118.700 -0.445 0.000 2.454 37 N HA -0.019 4.721 4.740 0.000 0.000 0.177 37 N C 1.373 176.732 175.510 -0.251 0.000 1.049 37 N CA 0.711 53.467 53.050 -0.489 0.000 0.887 37 N CB 0.261 38.703 38.487 -0.074 0.000 1.095 37 N HN 0.133 nan 8.380 nan 0.000 0.446 38 V N 1.626 121.453 119.914 -0.144 0.000 2.307 38 V HA -0.207 3.913 4.120 0.000 0.000 0.245 38 V C 2.137 178.209 176.094 -0.036 0.000 1.045 38 V CA 1.355 63.618 62.300 -0.062 0.000 1.024 38 V CB -0.612 31.193 31.823 -0.030 0.000 0.651 38 V HN 0.296 nan 8.190 nan 0.000 0.449 39 L N 0.087 121.280 121.223 -0.051 0.000 2.081 39 L HA -0.239 4.101 4.340 0.000 0.000 0.212 39 L C 2.485 179.373 176.870 0.030 0.000 1.080 39 L CA 2.019 56.893 54.840 0.057 0.000 0.754 39 L CB -0.830 41.220 42.059 -0.014 0.000 0.893 39 L HN 0.312 nan 8.230 nan 0.000 0.433 40 K N 0.609 120.939 120.400 -0.116 0.000 1.978 40 K HA -0.293 4.027 4.320 0.000 0.000 0.214 40 K C 2.202 178.779 176.600 -0.037 0.000 1.049 40 K CA 2.056 58.283 56.287 -0.100 0.000 0.939 40 K CB -0.139 32.249 32.500 -0.187 0.000 0.721 40 K HN 0.172 nan 8.250 nan 0.000 0.441 41 E N 1.143 121.323 120.200 -0.033 0.000 2.097 41 E HA -0.207 4.143 4.350 0.000 0.000 0.196 41 E C 1.315 177.895 176.600 -0.034 0.000 1.000 41 E CA 1.735 58.124 56.400 -0.018 0.000 0.804 41 E CB -0.178 29.517 29.700 -0.008 0.000 0.740 41 E HN 0.297 nan 8.360 nan 0.000 0.454 42 E N -0.373 119.816 120.200 -0.017 0.000 2.526 42 E HA 0.031 4.381 4.350 0.000 0.000 0.198 42 E C 1.204 177.665 176.600 -0.231 0.000 1.091 42 E CA 0.742 57.103 56.400 -0.063 0.000 0.880 42 E CB -0.486 29.284 29.700 0.118 0.000 0.873 42 E HN 0.480 nan 8.360 nan 0.000 0.527 43 G N 0.833 109.550 108.800 -0.139 0.000 2.180 43 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 43 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 43 G C 0.713 175.505 174.900 -0.180 0.000 0.989 43 G CA 0.557 45.558 45.100 -0.165 0.000 0.692 43 G HN 0.328 nan 8.290 nan 0.000 0.526 44 F N 0.575 120.496 119.950 -0.049 0.000 2.456 44 F HA 0.316 4.843 4.527 0.000 0.000 0.298 44 F C 1.759 177.529 175.800 -0.051 0.000 1.104 44 F CA 1.109 59.082 58.000 -0.045 0.000 1.435 44 F CB 0.152 39.124 39.000 -0.047 0.000 1.078 44 F HN 0.451 nan 8.300 nan 0.000 0.546 45 I N -4.440 116.193 120.570 0.104 0.000 2.686 45 I HA 0.367 4.537 4.170 0.000 0.000 0.295 45 I C 0.748 176.872 176.117 0.011 0.000 1.114 45 I CA -0.967 60.355 61.300 0.037 0.000 1.038 45 I CB 1.844 39.849 38.000 0.007 0.000 1.238 45 I HN -0.303 nan 8.210 nan 0.000 0.420 46 E N 2.311 122.511 120.200 0.000 0.000 2.002 46 E HA -0.168 4.182 4.350 0.000 0.000 0.205 46 E C -0.126 176.509 176.600 0.059 0.000 1.020 46 E CA 1.951 58.355 56.400 0.007 0.000 0.856 46 E CB 0.056 29.748 29.700 -0.013 0.000 0.788 46 E HN 0.843 nan 8.360 nan 0.000 0.477 47 D N -2.426 118.038 120.400 0.107 0.000 2.895 47 D HA 0.406 5.046 4.640 0.000 0.000 0.320 47 D C -1.532 174.989 176.300 0.369 0.000 1.249 47 D CA -0.609 53.528 54.000 0.228 0.000 0.997 47 D CB 1.159 42.044 40.800 0.142 0.000 1.430 47 D HN -0.022 nan 8.370 nan 0.000 0.558 48 F N -1.136 118.816 119.950 0.003 0.000 2.704 48 F HA 0.739 5.266 4.527 -0.000 0.000 0.312 48 F C -1.337 174.465 175.800 0.003 0.000 1.108 48 F CA -0.969 57.033 58.000 0.004 0.000 1.005 48 F CB 0.523 39.527 39.000 0.007 0.000 1.277 48 F HN 0.328 nan 8.300 nan 0.000 0.445 49 K N 1.299 121.614 120.400 -0.143 0.000 2.305 49 K HA 0.916 5.236 4.320 0.000 0.000 0.268 49 K C -2.183 174.352 176.600 -0.108 0.000 1.034 49 K CA -0.665 55.481 56.287 -0.235 0.000 0.879 49 K CB 2.334 34.748 32.500 -0.143 0.000 1.506 49 K HN 1.176 nan 8.250 nan 0.000 0.425 50 V N 0.060 119.916 119.914 -0.096 0.000 2.969 50 V HA 0.536 4.656 4.120 0.000 0.000 0.304 50 V C -1.691 174.380 176.094 -0.037 0.000 1.192 50 V CA -0.438 61.836 62.300 -0.044 0.000 0.962 50 V CB 1.892 33.694 31.823 -0.037 0.000 1.045 50 V HN 0.798 nan 8.190 nan 0.000 0.428 51 E N 3.784 123.973 120.200 -0.019 0.000 2.191 51 E HA 0.673 5.024 4.350 0.000 0.000 0.274 51 E C -0.052 176.541 176.600 -0.011 0.000 0.948 51 E CA 0.291 56.682 56.400 -0.016 0.000 0.802 51 E CB 1.810 31.504 29.700 -0.009 0.000 1.137 51 E HN 1.846 nan 8.360 nan 0.000 0.397 52 G N 3.247 112.040 108.800 -0.012 0.000 2.750 52 G HA2 -0.218 3.743 3.960 0.000 0.000 0.686 52 G HA3 -0.218 3.743 3.960 0.000 0.000 0.686 52 G C 0.192 175.087 174.900 -0.009 0.000 1.395 52 G CA 0.071 45.166 45.100 -0.008 0.000 0.918 52 G HN 0.773 nan 8.290 nan 0.000 0.594 53 D N -0.113 120.283 120.400 -0.007 0.000 2.490 53 D HA -0.043 4.597 4.640 0.000 0.000 0.244 53 D C 1.991 178.289 176.300 -0.003 0.000 0.979 53 D CA 1.524 55.521 54.000 -0.006 0.000 0.924 53 D CB -0.461 40.335 40.800 -0.007 0.000 1.075 53 D HN 0.693 nan 8.370 nan 0.000 0.488 54 T N -0.369 114.183 114.554 -0.002 0.000 2.896 54 T HA -0.033 4.317 4.350 0.000 0.000 0.263 54 T C 0.767 175.467 174.700 0.000 0.000 1.050 54 T CA 0.725 62.825 62.100 -0.001 0.000 1.140 54 T CB -0.039 68.829 68.868 -0.001 0.000 0.877 54 T HN -0.126 nan 8.240 nan 0.000 0.457 55 K N 2.882 123.282 120.400 -0.000 0.000 2.724 55 K HA 0.317 4.637 4.320 0.000 0.000 0.198 55 K C -2.797 173.804 176.600 0.001 0.000 1.099 55 K CA -1.932 54.355 56.287 0.001 0.000 1.025 55 K CB 1.337 33.838 32.500 0.001 0.000 1.509 55 K HN 0.413 nan 8.250 nan 0.000 0.564 56 P HA 0.026 nan 4.420 nan 0.000 0.266 56 P C -0.578 176.726 177.300 0.006 0.000 1.215 56 P CA 0.154 63.255 63.100 0.002 0.000 0.763 56 P CB 0.723 32.425 31.700 0.004 0.000 0.806 57 E N 4.178 124.381 120.200 0.005 0.000 2.149 57 E HA 0.260 4.610 4.350 0.000 0.000 0.255 57 E C -0.454 176.155 176.600 0.015 0.000 0.888 57 E CA -0.844 55.562 56.400 0.010 0.000 0.742 57 E CB 0.644 30.348 29.700 0.007 0.000 1.164 57 E HN 0.452 nan 8.360 nan 0.000 0.422 58 L N 3.946 125.185 121.223 0.027 0.000 2.490 58 L HA 0.076 4.416 4.340 0.000 0.000 0.274 58 L C -0.407 176.493 176.870 0.049 0.000 1.201 58 L CA 0.801 55.669 54.840 0.046 0.000 0.869 58 L CB 0.450 42.548 42.059 0.065 0.000 1.123 58 L HN 0.635 nan 8.230 nan 0.000 0.484 59 E N 4.941 125.177 120.200 0.059 0.000 2.191 59 E HA 0.442 4.792 4.350 0.000 0.000 0.263 59 E C -1.339 175.324 176.600 0.105 0.000 0.881 59 E CA -0.707 55.729 56.400 0.059 0.000 0.757 59 E CB 2.443 32.161 29.700 0.030 0.000 1.147 59 E HN 0.260 nan 8.360 nan 0.000 0.414 60 L N 2.159 123.438 121.223 0.093 0.000 2.354 60 L HA 0.463 4.803 4.340 0.000 0.000 0.269 60 L C -0.518 176.396 176.870 0.073 0.000 1.005 60 L CA -0.419 54.486 54.840 0.108 0.000 0.819 60 L CB 2.241 44.347 42.059 0.078 0.000 1.311 60 L HN 0.566 nan 8.230 nan 0.000 0.423 61 T N 1.598 116.195 114.554 0.071 0.000 2.788 61 T HA 0.573 4.924 4.350 0.000 0.000 0.296 61 T C 0.070 174.775 174.700 0.009 0.000 1.009 61 T CA -0.780 61.343 62.100 0.037 0.000 0.949 61 T CB 0.581 69.468 68.868 0.032 0.000 0.946 61 T HN 0.191 nan 8.240 nan 0.000 0.453 62 L N 2.301 123.527 121.223 0.006 0.000 2.456 62 L HA 0.500 4.840 4.340 0.000 0.000 0.266 62 L C 0.513 177.305 176.870 -0.130 0.000 1.258 62 L CA 0.599 55.434 54.840 -0.008 0.000 0.823 62 L CB -0.022 42.072 42.059 0.058 0.000 1.100 62 L HN 0.855 nan 8.230 nan 0.000 0.531 63 K N -0.291 120.020 120.400 -0.149 0.000 2.551 63 K HA 0.601 4.921 4.320 0.000 0.000 0.269 63 K C -2.087 174.394 176.600 -0.199 0.000 0.949 63 K CA -0.641 55.446 56.287 -0.333 0.000 0.849 63 K CB 1.783 34.208 32.500 -0.125 0.000 1.411 63 K HN 0.402 nan 8.250 nan 0.000 0.432 64 Y N 1.289 121.647 120.300 0.097 0.000 2.390 64 Y HA 0.364 4.914 4.550 0.000 0.000 0.324 64 Y C -0.281 175.707 175.900 0.146 0.000 1.151 64 Y CA -1.439 56.730 58.100 0.114 0.000 1.053 64 Y CB -0.010 38.494 38.460 0.074 0.000 1.277 64 Y HN 0.534 nan 8.280 nan 0.000 0.432 65 F N 2.165 122.221 119.950 0.177 0.000 1.990 65 F HA 0.021 4.548 4.527 0.000 0.000 0.293 65 F C 1.354 177.232 175.800 0.130 0.000 1.216 65 F CA 1.711 59.777 58.000 0.110 0.000 1.155 65 F CB 0.015 39.052 39.000 0.062 0.000 0.979 65 F HN 0.722 nan 8.300 nan 0.000 0.487 66 Q N -0.963 118.849 119.800 0.020 0.000 3.065 66 Q HA 0.244 4.584 4.340 0.000 0.000 0.207 66 Q C 1.940 177.935 176.000 -0.007 0.000 1.165 66 Q CA 0.148 55.880 55.803 -0.119 0.000 0.371 66 Q CB -0.757 27.932 28.738 -0.082 0.000 5.665 66 Q HN 0.465 nan 8.270 nan 0.000 0.313 67 G N 0.752 109.546 108.800 -0.009 0.000 2.440 67 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 67 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 67 G C 0.690 175.585 174.900 -0.010 0.000 1.154 67 G CA 0.811 45.895 45.100 -0.026 0.000 0.767 67 G HN 0.070 nan 8.290 nan 0.000 0.552 68 K N 0.091 120.523 120.400 0.055 0.000 2.098 68 K HA 0.656 4.976 4.320 0.000 0.000 0.244 68 K C 0.383 177.070 176.600 0.145 0.000 1.014 68 K CA -0.142 56.191 56.287 0.076 0.000 0.917 68 K CB 1.107 33.659 32.500 0.086 0.000 1.072 68 K HN 0.157 nan 8.250 nan 0.000 0.477 69 A N 0.917 123.832 122.820 0.158 0.000 2.259 69 A HA 0.286 4.606 4.320 0.000 0.000 0.278 69 A C 0.886 178.603 177.584 0.223 0.000 1.107 69 A CA -0.404 51.782 52.037 0.248 0.000 0.828 69 A CB 0.346 19.475 19.000 0.216 0.000 1.111 69 A HN 0.466 nan 8.150 nan 0.000 0.498 70 V N -0.144 119.907 119.914 0.228 0.000 2.278 70 V HA -0.082 4.038 4.120 0.000 0.000 0.238 70 V C 1.056 177.282 176.094 0.219 0.000 1.039 70 V CA 1.253 63.675 62.300 0.202 0.000 1.017 70 V CB -0.638 31.295 31.823 0.182 0.000 0.657 70 V HN 0.531 nan 8.190 nan 0.000 0.462 71 V N 2.595 122.639 119.914 0.217 0.000 2.356 71 V HA 0.032 4.152 4.120 0.000 0.000 0.244 71 V C 0.987 177.128 176.094 0.078 0.000 1.120 71 V CA 0.438 62.818 62.300 0.134 0.000 1.181 71 V CB -0.726 31.117 31.823 0.033 0.000 1.244 71 V HN 0.518 nan 8.190 nan 0.000 0.487 72 E N 1.797 122.049 120.200 0.088 0.000 2.419 72 E HA 0.245 4.595 4.350 0.000 0.000 0.190 72 E C 0.082 176.700 176.600 0.031 0.000 1.040 72 E CA 0.020 56.457 56.400 0.061 0.000 0.900 72 E CB 0.792 30.534 29.700 0.071 0.000 1.054 72 E HN 0.607 nan 8.360 nan 0.000 0.462 73 S N 0.631 116.333 115.700 0.003 0.000 2.582 73 S HA 0.428 4.898 4.470 0.000 0.000 0.296 73 S C -1.033 173.530 174.600 -0.063 0.000 1.118 73 S CA -0.659 57.533 58.200 -0.013 0.000 0.947 73 S CB 1.168 64.372 63.200 0.007 0.000 1.131 73 S HN 0.268 nan 8.310 nan 0.000 0.453 74 I N 3.307 123.845 120.570 -0.054 0.000 2.608 74 I HA 0.395 4.565 4.170 0.000 0.000 0.280 74 I C -1.885 174.198 176.117 -0.057 0.000 1.186 74 I CA -0.121 61.128 61.300 -0.084 0.000 1.081 74 I CB 0.910 38.838 38.000 -0.121 0.000 1.272 74 I HN 0.464 nan 8.210 nan 0.000 0.460 75 Q N 5.835 125.606 119.800 -0.048 0.000 2.451 75 Q HA 0.549 4.889 4.340 0.000 0.000 0.281 75 Q C -1.011 174.909 176.000 -0.134 0.000 1.099 75 Q CA -0.718 55.047 55.803 -0.065 0.000 0.806 75 Q CB 3.214 31.934 28.738 -0.029 0.000 1.419 75 Q HN 0.687 nan 8.270 nan 0.000 0.427 76 R N -0.035 120.378 120.500 -0.145 0.000 2.541 76 R HA 0.619 4.959 4.340 0.000 0.000 0.254 76 R C -0.061 176.076 176.300 -0.270 0.000 1.130 76 R CA -0.081 55.900 56.100 -0.199 0.000 1.152 76 R CB 0.734 30.952 30.300 -0.138 0.000 1.222 76 R HN 0.454 nan 8.270 nan 0.000 0.579 77 V N -1.152 118.585 119.914 -0.294 0.000 4.060 77 V HA 0.036 4.156 4.120 0.000 0.000 0.170 77 V C 0.350 176.328 176.094 -0.194 0.000 1.358 77 V CA 0.168 62.291 62.300 -0.295 0.000 1.213 77 V CB 0.239 31.764 31.823 -0.497 0.000 1.269 77 V HN 0.739 nan 8.190 nan 0.000 0.591 78 S N 3.594 119.169 115.700 -0.208 0.000 4.139 78 S HA 0.214 4.684 4.470 0.000 0.000 0.215 78 S C 0.532 175.053 174.600 -0.131 0.000 1.390 78 S CA -0.517 57.577 58.200 -0.176 0.000 0.885 78 S CB -0.819 62.228 63.200 -0.255 0.000 1.560 78 S HN 0.484 nan 8.310 nan 0.000 0.449 79 R N 2.405 122.848 120.500 -0.094 0.000 2.543 79 R HA 0.560 4.900 4.340 0.000 0.000 0.268 79 R C -2.693 173.585 176.300 -0.036 0.000 1.067 79 R CA -1.981 54.080 56.100 -0.065 0.000 1.142 79 R CB -0.410 29.856 30.300 -0.057 0.000 1.110 79 R HN 0.205 nan 8.270 nan 0.000 0.549 80 P HA -0.025 nan 4.420 nan 0.000 0.269 80 P C 0.397 177.698 177.300 0.002 0.000 1.215 80 P CA 0.892 63.990 63.100 -0.004 0.000 0.780 80 P CB 0.651 32.349 31.700 -0.004 0.000 0.898 81 G N 1.446 110.254 108.800 0.014 0.000 2.189 81 G HA2 -0.220 3.740 3.960 0.000 0.000 0.267 81 G HA3 -0.220 3.740 3.960 0.000 0.000 0.267 81 G C 0.109 175.018 174.900 0.015 0.000 0.975 81 G CA 0.313 45.420 45.100 0.013 0.000 0.644 81 G HN 0.663 nan 8.290 nan 0.000 0.537 82 L N 0.066 121.300 121.223 0.017 0.000 2.363 82 L HA 0.348 4.688 4.340 0.000 0.000 0.266 82 L C 0.017 176.895 176.870 0.014 0.000 1.494 82 L CA -0.396 54.454 54.840 0.018 0.000 0.704 82 L CB -0.204 41.856 42.059 0.002 0.000 0.916 82 L HN 0.261 nan 8.230 nan 0.000 0.527 83 R N 0.880 121.411 120.500 0.052 0.000 2.459 83 R HA 0.648 4.988 4.340 0.000 0.000 0.281 83 R C -0.709 175.625 176.300 0.056 0.000 1.050 83 R CA -0.478 55.638 56.100 0.027 0.000 1.055 83 R CB 1.671 32.040 30.300 0.115 0.000 1.045 83 R HN 0.237 nan 8.270 nan 0.000 0.495 84 I N 2.280 122.781 120.570 -0.115 0.000 2.441 84 I HA 0.247 4.417 4.170 0.000 0.000 0.295 84 I C -1.033 174.949 176.117 -0.224 0.000 0.994 84 I CA -0.457 60.814 61.300 -0.048 0.000 1.144 84 I CB 1.289 39.253 38.000 -0.060 0.000 1.314 84 I HN 0.409 nan 8.210 nan 0.000 0.445 85 Y N 5.337 125.636 120.300 -0.001 0.000 2.402 85 Y HA 0.500 5.051 4.550 0.000 0.000 0.325 85 Y C -0.143 175.763 175.900 0.009 0.000 1.009 85 Y CA -1.020 57.082 58.100 0.003 0.000 1.278 85 Y CB 1.062 39.522 38.460 0.000 0.000 1.105 85 Y HN 0.284 nan 8.280 nan 0.000 0.476 86 K N 2.677 123.141 120.400 0.107 0.000 2.095 86 K HA 0.562 4.882 4.320 0.000 0.000 0.252 86 K C 0.239 176.883 176.600 0.074 0.000 0.977 86 K CA -0.829 55.506 56.287 0.081 0.000 0.900 86 K CB 1.815 34.349 32.500 0.057 0.000 1.060 86 K HN 0.677 nan 8.250 nan 0.000 0.449 87 R N 0.733 121.267 120.500 0.057 0.000 2.517 87 R HA 0.130 4.471 4.340 0.000 0.000 0.250 87 R C 1.622 177.943 176.300 0.036 0.000 1.213 87 R CA -0.284 55.843 56.100 0.046 0.000 1.146 87 R CB 0.355 30.676 30.300 0.036 0.000 1.279 87 R HN 0.585 nan 8.270 nan 0.000 0.597 88 K N 0.061 120.478 120.400 0.029 0.000 2.283 88 K HA -0.112 4.208 4.320 0.000 0.000 0.202 88 K C 0.138 176.749 176.600 0.018 0.000 1.048 88 K CA 2.007 58.308 56.287 0.022 0.000 0.948 88 K CB -0.027 32.484 32.500 0.019 0.000 0.742 88 K HN 0.606 nan 8.250 nan 0.000 0.458 89 D N 0.047 120.458 120.400 0.019 0.000 2.501 89 D HA 0.061 4.701 4.640 0.000 0.000 0.226 89 D C 0.531 176.841 176.300 0.017 0.000 1.198 89 D CA -0.427 53.582 54.000 0.015 0.000 0.830 89 D CB 0.672 41.479 40.800 0.012 0.000 1.014 89 D HN 0.355 nan 8.370 nan 0.000 0.496 90 E N 0.042 120.256 120.200 0.023 0.000 2.500 90 E HA 0.161 4.511 4.350 0.000 0.000 0.217 90 E C 0.305 176.923 176.600 0.029 0.000 0.848 90 E CA -0.339 56.077 56.400 0.026 0.000 1.217 90 E CB 0.781 30.502 29.700 0.035 0.000 1.217 90 E HN 0.213 nan 8.360 nan 0.000 0.573 91 L N 5.194 126.434 121.223 0.030 0.000 2.720 91 L HA -0.029 4.311 4.340 0.000 0.000 0.289 91 L C -1.731 175.151 176.870 0.020 0.000 1.232 91 L CA -0.585 54.275 54.840 0.033 0.000 0.915 91 L CB -0.562 41.513 42.059 0.026 0.000 1.184 91 L HN -0.020 nan 8.230 nan 0.000 0.491 92 P HA 0.147 nan 4.420 nan 0.000 0.275 92 P C -1.353 175.896 177.300 -0.086 0.000 1.266 92 P CA -0.465 62.614 63.100 -0.036 0.000 0.793 92 P CB 0.733 32.414 31.700 -0.032 0.000 1.074 93 K N 0.283 120.593 120.400 -0.149 0.000 2.656 93 K HA 0.337 4.657 4.320 0.000 0.000 0.241 93 K C -0.684 175.796 176.600 -0.200 0.000 0.967 93 K CA -0.930 55.278 56.287 -0.133 0.000 0.946 93 K CB 0.347 32.799 32.500 -0.079 0.000 1.164 93 K HN 0.092 nan 8.250 nan 0.000 0.459 94 V N 3.955 123.725 119.914 -0.241 0.000 2.655 94 V HA 0.013 4.133 4.120 0.000 0.000 0.300 94 V C 1.345 177.367 176.094 -0.119 0.000 1.044 94 V CA -0.133 62.017 62.300 -0.251 0.000 1.095 94 V CB 0.143 31.844 31.823 -0.203 0.000 0.952 94 V HN 1.034 nan 8.190 nan 0.000 0.485 95 M N 4.600 124.138 119.600 -0.104 0.000 2.212 95 M HA -0.305 4.175 4.480 0.000 0.000 0.193 95 M C 0.880 177.152 176.300 -0.047 0.000 0.493 95 M CA 0.857 56.124 55.300 -0.054 0.000 0.427 95 M CB -1.116 31.471 32.600 -0.021 0.000 1.120 95 M HN 1.739 nan 8.290 nan 0.000 0.929 96 A N -1.235 121.549 122.820 -0.059 0.000 2.869 96 A HA -0.100 4.220 4.320 0.000 0.000 0.272 96 A C 2.085 179.644 177.584 -0.040 0.000 1.332 96 A CA 2.371 54.380 52.037 -0.046 0.000 0.939 96 A CB -2.261 16.719 19.000 -0.034 0.000 1.018 96 A HN 2.375 nan 8.150 nan 0.000 0.696 97 G N -3.780 104.995 108.800 -0.043 0.000 2.617 97 G HA2 -0.076 3.885 3.960 0.000 0.000 0.197 97 G HA3 -0.076 3.885 3.960 0.000 0.000 0.197 97 G C 0.719 175.607 174.900 -0.019 0.000 1.017 97 G CA 0.340 45.421 45.100 -0.031 0.000 0.713 97 G HN 1.004 nan 8.290 nan 0.000 0.481 98 L N 2.261 123.473 121.223 -0.017 0.000 1.989 98 L HA 0.310 4.651 4.340 0.000 0.000 0.211 98 L C 2.282 179.173 176.870 0.034 0.000 1.071 98 L CA 2.213 57.049 54.840 -0.008 0.000 0.749 98 L CB -1.092 40.960 42.059 -0.012 0.000 0.890 98 L HN 0.484 nan 8.230 nan 0.000 0.431 99 G N -0.493 108.337 108.800 0.051 0.000 2.569 99 G HA2 0.470 4.430 3.960 0.000 0.000 0.249 99 G HA3 0.470 4.430 3.960 0.000 0.000 0.249 99 G C -0.194 174.763 174.900 0.094 0.000 1.216 99 G CA -0.344 44.828 45.100 0.120 0.000 0.845 99 G HN 0.283 nan 8.290 nan 0.000 0.568 100 I N -1.576 119.090 120.570 0.161 0.000 2.924 100 I HA 0.847 5.018 4.170 0.000 0.000 0.316 100 I C -0.014 176.149 176.117 0.077 0.000 1.014 100 I CA -1.398 59.972 61.300 0.116 0.000 1.106 100 I CB 2.457 40.572 38.000 0.191 0.000 1.311 100 I HN 0.548 nan 8.210 nan 0.000 0.502 101 A N 3.459 126.330 122.820 0.085 0.000 2.499 101 A HA 0.592 4.912 4.320 0.000 0.000 0.280 101 A C -0.700 176.938 177.584 0.090 0.000 1.135 101 A CA -0.526 51.605 52.037 0.156 0.000 0.744 101 A CB 0.742 19.864 19.000 0.203 0.000 1.213 101 A HN 0.523 nan 8.150 nan 0.000 0.434 102 V N 2.543 122.484 119.914 0.046 0.000 2.529 102 V HA 0.365 4.485 4.120 0.000 0.000 0.292 102 V C 0.411 176.501 176.094 -0.008 0.000 1.028 102 V CA 0.246 62.548 62.300 0.004 0.000 1.074 102 V CB 0.642 32.446 31.823 -0.032 0.000 0.958 102 V HN 1.152 nan 8.190 nan 0.000 0.481 103 V N 1.722 121.631 119.914 -0.007 0.000 2.711 103 V HA 0.590 4.710 4.120 0.000 0.000 0.304 103 V C -0.249 175.834 176.094 -0.018 0.000 1.097 103 V CA -0.592 61.696 62.300 -0.020 0.000 0.906 103 V CB 1.580 33.403 31.823 0.000 0.000 1.015 103 V HN 0.727 nan 8.190 nan 0.000 0.427 104 S N 3.817 119.498 115.700 -0.032 0.000 2.505 104 S HA 0.655 5.125 4.470 0.000 0.000 0.276 104 S C 0.385 174.987 174.600 0.002 0.000 1.274 104 S CA 0.538 58.729 58.200 -0.015 0.000 1.053 104 S CB 0.318 63.505 63.200 -0.022 0.000 0.919 104 S HN 1.615 nan 8.310 nan 0.000 0.490 105 T N 1.400 115.962 114.554 0.012 0.000 2.940 105 T HA 0.438 4.788 4.350 0.000 0.000 0.288 105 T C 1.019 175.734 174.700 0.024 0.000 1.045 105 T CA -0.584 61.529 62.100 0.022 0.000 1.018 105 T CB 1.170 70.050 68.868 0.019 0.000 1.151 105 T HN 0.386 nan 8.240 nan 0.000 0.529 106 S N -0.685 115.032 115.700 0.028 0.000 2.537 106 S HA -0.002 4.468 4.470 0.000 0.000 0.240 106 S C 1.443 176.055 174.600 0.020 0.000 0.981 106 S CA 0.843 59.058 58.200 0.025 0.000 0.948 106 S CB -0.592 62.623 63.200 0.025 0.000 0.759 106 S HN 0.646 nan 8.310 nan 0.000 0.531 107 K N 0.090 120.501 120.400 0.018 0.000 2.348 107 K HA 0.410 4.730 4.320 0.000 0.000 0.194 107 K C 0.859 177.469 176.600 0.016 0.000 1.052 107 K CA 0.620 56.917 56.287 0.016 0.000 1.004 107 K CB 0.871 33.380 32.500 0.015 0.000 0.873 107 K HN 0.364 nan 8.250 nan 0.000 0.523 108 G N -0.981 107.829 108.800 0.016 0.000 2.340 108 G HA2 -0.014 3.946 3.960 0.000 0.000 0.282 108 G HA3 -0.014 3.946 3.960 0.000 0.000 0.282 108 G C -1.601 173.305 174.900 0.010 0.000 1.312 108 G CA -0.733 44.376 45.100 0.014 0.000 0.942 108 G HN -0.170 nan 8.290 nan 0.000 0.495 109 V N 1.312 121.231 119.914 0.008 0.000 2.470 109 V HA 0.582 4.702 4.120 0.000 0.000 0.276 109 V C 0.840 176.936 176.094 0.003 0.000 1.040 109 V CA 0.544 62.845 62.300 0.001 0.000 1.008 109 V CB 0.444 32.264 31.823 -0.004 0.000 0.990 109 V HN 0.704 nan 8.190 nan 0.000 0.477 110 M N 2.914 122.516 119.600 0.003 0.000 2.826 110 M HA 0.566 5.046 4.480 0.000 0.000 0.284 110 M C -0.021 176.286 176.300 0.012 0.000 1.191 110 M CA -0.565 54.740 55.300 0.008 0.000 0.745 110 M CB 2.558 35.165 32.600 0.011 0.000 1.750 110 M HN 0.645 nan 8.290 nan 0.000 0.434 111 T N -1.933 112.632 114.554 0.019 0.000 2.926 111 T HA 0.226 4.576 4.350 0.000 0.000 0.289 111 T C 0.551 175.268 174.700 0.027 0.000 1.054 111 T CA -0.478 61.639 62.100 0.029 0.000 1.015 111 T CB 0.968 69.859 68.868 0.037 0.000 1.167 111 T HN 0.830 nan 8.240 nan 0.000 0.526 112 D N 1.265 121.685 120.400 0.033 0.000 2.170 112 D HA -0.259 4.381 4.640 0.000 0.000 0.193 112 D C 1.682 177.990 176.300 0.014 0.000 1.004 112 D CA 1.067 55.081 54.000 0.024 0.000 0.860 112 D CB -0.089 40.718 40.800 0.012 0.000 0.931 112 D HN 0.495 nan 8.370 nan 0.000 0.448 113 R N 1.437 121.944 120.500 0.013 0.000 2.057 113 R HA 0.025 4.365 4.340 0.000 0.000 0.224 113 R C 2.554 178.860 176.300 0.009 0.000 1.136 113 R CA 1.151 57.255 56.100 0.007 0.000 0.968 113 R CB -0.522 29.781 30.300 0.004 0.000 0.863 113 R HN 0.196 nan 8.270 nan 0.000 0.433 114 A N 1.405 124.232 122.820 0.011 0.000 1.863 114 A HA -0.254 4.066 4.320 0.000 0.000 0.218 114 A C 2.414 180.004 177.584 0.011 0.000 1.233 114 A CA 2.684 54.727 52.037 0.011 0.000 0.655 114 A CB -1.286 17.721 19.000 0.012 0.000 0.839 114 A HN 0.539 nan 8.150 nan 0.000 0.454 115 A N -0.853 121.975 122.820 0.013 0.000 1.940 115 A HA -0.222 4.098 4.320 0.000 0.000 0.219 115 A C 2.265 179.857 177.584 0.013 0.000 1.176 115 A CA 2.134 54.180 52.037 0.014 0.000 0.631 115 A CB -0.557 18.453 19.000 0.017 0.000 0.814 115 A HN 0.628 nan 8.150 nan 0.000 0.446 116 R N -0.582 119.925 120.500 0.012 0.000 2.070 116 R HA -0.212 4.128 4.340 0.000 0.000 0.233 116 R C 2.472 178.777 176.300 0.008 0.000 1.137 116 R CA 1.863 57.969 56.100 0.010 0.000 0.945 116 R CB -0.416 29.889 30.300 0.007 0.000 0.845 116 R HN 0.707 nan 8.270 nan 0.000 0.430 117 Q N -0.176 119.628 119.800 0.006 0.000 2.152 117 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 117 Q C 1.808 177.812 176.000 0.006 0.000 0.985 117 Q CA 1.863 57.669 55.803 0.005 0.000 0.863 117 Q CB -0.131 28.609 28.738 0.004 0.000 0.904 117 Q HN 0.513 nan 8.270 nan 0.000 0.422 118 A N -0.165 122.659 122.820 0.008 0.000 1.898 118 A HA 0.050 4.370 4.320 0.000 0.000 0.216 118 A C 1.715 179.304 177.584 0.009 0.000 1.181 118 A CA 1.668 53.710 52.037 0.009 0.000 0.620 118 A CB -0.624 18.382 19.000 0.011 0.000 0.819 118 A HN 0.727 nan 8.150 nan 0.000 0.442 119 G N -2.282 106.525 108.800 0.010 0.000 2.138 119 G HA2 0.018 3.978 3.960 0.000 0.000 0.193 119 G HA3 0.018 3.978 3.960 0.000 0.000 0.193 119 G C -0.188 174.720 174.900 0.013 0.000 0.998 119 G CA 0.204 45.310 45.100 0.011 0.000 0.668 119 G HN 1.336 nan 8.290 nan 0.000 0.516 120 L N -2.068 119.165 121.223 0.016 0.000 2.303 120 L HA 1.105 5.445 4.340 0.000 0.000 0.256 120 L C 0.495 177.379 176.870 0.024 0.000 1.034 120 L CA -1.193 53.658 54.840 0.020 0.000 0.832 120 L CB 0.842 42.912 42.059 0.019 0.000 1.403 120 L HN 0.656 nan 8.230 nan 0.000 0.419 121 G N -2.179 106.640 108.800 0.031 0.000 2.714 121 G HA2 0.873 4.833 3.960 0.000 0.000 0.292 121 G HA3 0.873 4.833 3.960 0.000 0.000 0.292 121 G C -0.992 173.936 174.900 0.047 0.000 1.308 121 G CA -0.430 44.693 45.100 0.038 0.000 0.964 121 G HN 1.084 nan 8.290 nan 0.000 0.484 122 G N -1.422 107.408 108.800 0.050 0.000 2.561 122 G HA2 0.487 4.447 3.960 0.000 0.000 0.310 122 G HA3 0.487 4.447 3.960 0.000 0.000 0.310 122 G C -1.321 173.590 174.900 0.018 0.000 1.292 122 G CA -0.584 44.550 45.100 0.057 0.000 0.811 122 G HN 0.682 nan 8.290 nan 0.000 0.482 123 E N 0.463 120.629 120.200 -0.057 0.000 2.217 123 E HA 0.287 4.638 4.350 0.000 0.000 0.279 123 E C 0.271 176.733 176.600 -0.230 0.000 1.068 123 E CA -0.412 55.791 56.400 -0.328 0.000 0.882 123 E CB 0.321 29.693 29.700 -0.546 0.000 1.039 123 E HN 0.311 nan 8.360 nan 0.000 0.418 124 I N 5.114 125.557 120.570 -0.212 0.000 2.948 124 I HA -0.143 4.027 4.170 0.000 0.000 0.290 124 I C 1.245 177.249 176.117 -0.188 0.000 1.226 124 I CA 0.444 61.659 61.300 -0.142 0.000 1.413 124 I CB 0.453 38.385 38.000 -0.112 0.000 1.352 124 I HN 0.740 nan 8.210 nan 0.000 0.597 125 I N 2.936 123.412 120.570 -0.156 0.000 3.518 125 I HA 0.111 4.282 4.170 0.000 0.000 0.260 125 I C 0.215 176.206 176.117 -0.209 0.000 1.148 125 I CA 0.438 61.641 61.300 -0.162 0.000 1.440 125 I CB 0.902 38.837 38.000 -0.109 0.000 1.485 125 I HN 0.767 nan 8.210 nan 0.000 0.456 126 C N -1.706 117.466 119.300 -0.214 0.000 3.275 126 C HA 0.524 4.984 4.460 0.000 0.000 0.340 126 C C -1.789 173.114 174.990 -0.145 0.000 1.366 126 C CA -1.076 57.773 59.018 -0.282 0.000 1.227 126 C CB 0.765 28.399 27.740 -0.176 0.000 1.512 126 C HN 0.216 nan 8.230 nan 0.000 0.461 127 Y N 0.698 120.947 120.300 -0.085 0.000 2.335 127 Y HA 0.693 5.243 4.550 0.000 0.000 0.338 127 Y C 0.077 175.897 175.900 -0.134 0.000 0.977 127 Y CA -1.354 56.694 58.100 -0.086 0.000 1.114 127 Y CB 1.713 40.136 38.460 -0.060 0.000 1.182 127 Y HN 0.654 nan 8.280 nan 0.000 0.463 128 V N 3.319 123.225 119.914 -0.014 0.000 2.376 128 V HA 0.894 5.014 4.120 0.000 0.000 0.287 128 V C 0.016 175.987 176.094 -0.205 0.000 1.015 128 V CA -0.755 61.386 62.300 -0.265 0.000 0.834 128 V CB 0.770 32.243 31.823 -0.583 0.000 1.001 128 V HN 0.910 nan 8.190 nan 0.000 0.428 129 A N 0.000 122.748 122.820 -0.120 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.071 52.037 0.056 0.000 0.836 129 A CB 0.000 19.021 19.000 0.036 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486