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 3ajv_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEGEVAGcK AAARLGVEGV FVEEcFDGSY cRNLERIGYL RKGRLEPLEA DATA SEQUENCE AYQASRGMLc MGETRGWAAA VEVIAGLGLS LDTALVYFDL RRKGRKPLVG DATA SEQUENCE VRRGTLVYEH GGRVYEVLVL SEGYPLKIGS LVEWSRGASM DNHSPIVAIV DATA SEQUENCE DRTGLITYYE ARAVRSIQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.006 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.505 32.500 0.009 0.000 1.064 4 G N 0.394 109.196 108.800 0.003 0.000 2.832 4 G HA2 0.156 4.116 3.960 0.000 0.000 0.187 4 G HA3 0.156 4.116 3.960 0.000 0.000 0.187 4 G C -0.577 174.322 174.900 -0.000 0.000 1.817 4 G CA 0.206 45.306 45.100 0.001 0.000 0.896 4 G HN 0.478 nan 8.290 nan 0.000 0.453 5 E N 0.511 120.709 120.200 -0.004 0.000 2.204 5 E HA 0.480 4.830 4.350 0.000 0.000 0.276 5 E C 0.026 176.621 176.600 -0.008 0.000 0.974 5 E CA -0.594 55.801 56.400 -0.008 0.000 0.815 5 E CB 1.356 31.046 29.700 -0.016 0.000 1.119 5 E HN 0.370 nan 8.360 nan 0.000 0.393 6 G N 1.162 109.958 108.800 -0.007 0.000 2.372 6 G HA2 0.166 4.126 3.960 0.000 0.000 0.283 6 G HA3 0.166 4.126 3.960 0.000 0.000 0.283 6 G C -0.259 174.622 174.900 -0.032 0.000 1.177 6 G CA -0.448 44.648 45.100 -0.006 0.000 0.842 6 G HN 0.481 nan 8.290 nan 0.000 0.503 7 E N 1.589 121.769 120.200 -0.034 0.000 1.996 7 E HA 0.219 4.569 4.350 0.000 0.000 0.280 7 E C 1.019 177.557 176.600 -0.102 0.000 1.092 7 E CA -0.598 55.764 56.400 -0.063 0.000 0.862 7 E CB 0.667 30.340 29.700 -0.045 0.000 1.066 7 E HN 0.310 nan 8.360 nan 0.000 0.396 8 V N 1.707 121.505 119.914 -0.193 0.000 3.455 8 V HA 0.391 4.511 4.120 0.000 0.000 0.250 8 V C 0.977 176.809 176.094 -0.436 0.000 1.230 8 V CA 0.188 62.251 62.300 -0.394 0.000 1.105 8 V CB -0.258 31.142 31.823 -0.705 0.000 0.850 8 V HN 0.543 nan 8.190 nan 0.000 0.461 9 A N 1.283 123.924 122.820 -0.298 0.000 2.565 9 A HA 0.430 4.750 4.320 0.000 0.000 0.237 9 A C 1.696 179.171 177.584 -0.182 0.000 1.053 9 A CA 1.071 52.969 52.037 -0.232 0.000 0.755 9 A CB -0.906 18.003 19.000 -0.152 0.000 0.980 9 A HN 2.096 nan 8.150 nan 0.000 0.506 10 G N 0.545 109.246 108.800 -0.164 0.000 2.179 10 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 10 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 10 G C 0.275 175.097 174.900 -0.130 0.000 0.977 10 G CA 0.269 45.294 45.100 -0.125 0.000 0.641 10 G HN 1.253 nan 8.290 nan 0.000 0.533 11 c N 0.705 119.215 118.600 -0.150 0.000 2.330 11 c HA 0.575 5.145 4.570 0.000 0.000 0.344 11 c C 1.671 175.749 174.090 -0.020 0.000 1.273 11 c CA -0.373 55.910 56.329 -0.076 0.000 1.879 11 c CB 1.386 43.903 42.510 0.013 0.000 2.376 11 c HN 0.465 nan 8.230 nan 0.000 0.534 12 K N 1.256 121.565 120.400 -0.152 0.000 2.314 12 K HA 0.294 4.614 4.320 0.000 0.000 0.198 12 K C 0.613 177.202 176.600 -0.018 0.000 1.045 12 K CA 0.613 56.752 56.287 -0.246 0.000 0.988 12 K CB 0.240 32.186 32.500 -0.925 0.000 0.783 12 K HN 0.811 nan 8.250 nan 0.000 0.484 13 A N 0.376 123.242 122.820 0.075 0.000 2.610 13 A HA 0.740 5.060 4.320 0.000 0.000 0.291 13 A C -1.820 175.844 177.584 0.134 0.000 1.086 13 A CA -0.721 51.366 52.037 0.083 0.000 0.677 13 A CB 1.519 20.615 19.000 0.160 0.000 1.278 13 A HN 0.049 nan 8.150 nan 0.000 0.414 14 A N -0.228 122.615 122.820 0.038 0.000 2.386 14 A HA 1.001 5.321 4.320 0.000 0.000 0.311 14 A C -0.176 177.428 177.584 0.035 0.000 1.068 14 A CA 0.067 52.164 52.037 0.100 0.000 0.743 14 A CB 1.338 20.461 19.000 0.206 0.000 1.258 14 A HN 2.601 nan 8.150 nan 0.000 0.429 15 A N 1.471 124.315 122.820 0.040 0.000 2.569 15 A HA 0.916 5.236 4.320 0.000 0.000 0.290 15 A C -0.416 177.186 177.584 0.030 0.000 1.136 15 A CA -0.733 51.323 52.037 0.031 0.000 0.710 15 A CB 1.271 20.275 19.000 0.007 0.000 1.303 15 A HN 1.370 nan 8.150 nan 0.000 0.413 16 R N -0.017 120.509 120.500 0.043 0.000 2.803 16 R HA 0.794 5.134 4.340 0.000 0.000 0.276 16 R C -1.643 174.645 176.300 -0.020 0.000 0.978 16 R CA -0.702 55.424 56.100 0.044 0.000 0.939 16 R CB 1.374 31.735 30.300 0.102 0.000 1.179 16 R HN 0.559 nan 8.270 nan 0.000 0.472 17 L N 2.109 123.314 121.223 -0.029 0.000 2.257 17 L HA 0.590 4.930 4.340 0.000 0.000 0.290 17 L C -0.314 176.545 176.870 -0.019 0.000 1.044 17 L CA 0.197 54.983 54.840 -0.091 0.000 0.810 17 L CB 1.398 43.417 42.059 -0.068 0.000 1.193 17 L HN 0.913 nan 8.230 nan 0.000 0.425 18 G N 3.166 111.943 108.800 -0.038 0.000 2.509 18 G HA2 0.434 4.394 3.960 0.000 0.000 0.328 18 G HA3 0.434 4.394 3.960 0.000 0.000 0.328 18 G C 0.612 175.554 174.900 0.070 0.000 1.194 18 G CA -0.440 44.750 45.100 0.149 0.000 0.967 18 G HN 0.461 nan 8.290 nan 0.000 0.488 19 V N -0.210 119.766 119.914 0.104 0.000 2.370 19 V HA -0.081 4.039 4.120 0.000 0.000 0.252 19 V C 1.490 177.611 176.094 0.045 0.000 1.068 19 V CA 2.144 64.480 62.300 0.060 0.000 1.061 19 V CB 0.013 31.872 31.823 0.060 0.000 0.656 19 V HN 0.607 nan 8.190 nan 0.000 0.455 20 E N -0.188 120.063 120.200 0.086 0.000 3.846 20 E HA 0.463 4.813 4.350 0.000 0.000 0.216 20 E C -0.057 176.556 176.600 0.022 0.000 1.092 20 E CA 0.514 56.946 56.400 0.052 0.000 1.370 20 E CB 0.348 30.091 29.700 0.072 0.000 1.227 20 E HN 0.489 nan 8.360 nan 0.000 0.442 21 G N -0.759 107.928 108.800 -0.189 0.000 2.336 21 G HA2 0.130 4.090 3.960 0.000 0.000 0.300 21 G HA3 0.130 4.090 3.960 0.000 0.000 0.300 21 G C -1.565 172.721 174.900 -1.023 0.000 1.375 21 G CA -0.603 44.203 45.100 -0.491 0.000 0.885 21 G HN -0.009 nan 8.290 nan 0.000 0.599 22 V N 0.361 119.770 119.914 -0.842 0.000 2.427 22 V HA 0.741 4.861 4.120 0.000 0.000 0.286 22 V C -0.851 174.807 176.094 -0.727 0.000 1.034 22 V CA -0.428 61.458 62.300 -0.690 0.000 0.893 22 V CB 1.018 32.662 31.823 -0.298 0.000 0.982 22 V HN 0.537 nan 8.190 nan 0.000 0.452 23 F N 3.243 123.192 119.950 -0.001 0.000 2.507 23 F HA 0.496 5.023 4.527 0.000 0.000 0.328 23 F C 0.008 175.804 175.800 -0.006 0.000 1.136 23 F CA -1.115 56.884 58.000 -0.002 0.000 0.930 23 F CB 1.535 40.534 39.000 -0.002 0.000 1.166 23 F HN 0.122 nan 8.300 nan 0.000 0.436 24 V N 4.107 124.109 119.914 0.147 0.000 2.439 24 V HA 0.109 4.229 4.120 0.000 0.000 0.271 24 V C 0.721 176.840 176.094 0.041 0.000 1.040 24 V CA 0.188 62.526 62.300 0.064 0.000 1.002 24 V CB 0.798 32.646 31.823 0.041 0.000 1.000 24 V HN 0.844 nan 8.190 nan 0.000 0.477 25 E N 2.774 122.981 120.200 0.012 0.000 2.307 25 E HA 0.126 4.476 4.350 0.000 0.000 0.195 25 E C 0.045 176.589 176.600 -0.094 0.000 0.975 25 E CA 0.264 56.656 56.400 -0.013 0.000 0.878 25 E CB 0.625 30.334 29.700 0.016 0.000 0.845 25 E HN 0.639 nan 8.360 nan 0.000 0.488 26 E N 0.129 120.213 120.200 -0.193 0.000 2.292 26 E HA 0.274 4.624 4.350 0.000 0.000 0.272 26 E C -1.361 174.905 176.600 -0.557 0.000 0.881 26 E CA -0.510 55.612 56.400 -0.463 0.000 0.754 26 E CB 2.096 31.315 29.700 -0.802 0.000 1.201 26 E HN -0.027 nan 8.360 nan 0.000 0.425 27 c N 3.276 121.587 118.600 -0.483 0.000 2.264 27 c HA 0.379 4.949 4.570 0.000 0.000 0.322 27 c C 0.910 174.818 174.090 -0.303 0.000 1.210 27 c CA -0.484 55.673 56.329 -0.286 0.000 1.539 27 c CB -1.287 41.174 42.510 -0.081 0.000 2.167 27 c HN 0.690 nan 8.230 nan 0.000 0.463 28 F N 0.351 120.318 119.950 0.027 0.000 2.698 28 F HA 0.164 4.691 4.527 0.000 0.000 0.295 28 F C 1.230 177.030 175.800 0.001 0.000 1.124 28 F CA 0.458 58.458 58.000 -0.000 0.000 1.426 28 F CB 0.079 39.061 39.000 -0.031 0.000 1.120 28 F HN 0.455 nan 8.300 nan 0.000 0.583 29 D N -0.299 120.195 120.400 0.156 0.000 2.440 29 D HA 0.236 4.875 4.640 0.000 0.000 0.252 29 D C 1.250 177.636 176.300 0.143 0.000 1.180 29 D CA -0.093 53.982 54.000 0.124 0.000 0.894 29 D CB 1.451 42.299 40.800 0.080 0.000 1.111 29 D HN 0.178 nan 8.370 nan 0.000 0.544 30 G N 2.178 111.036 108.800 0.097 0.000 2.418 30 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 30 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 30 G C 1.425 176.375 174.900 0.084 0.000 1.158 30 G CA 1.316 46.460 45.100 0.074 0.000 0.771 30 G HN 0.544 nan 8.290 nan 0.000 0.545 31 S N -0.595 115.161 115.700 0.092 0.000 2.402 31 S HA -0.130 4.340 4.470 0.000 0.000 0.229 31 S C 2.123 176.788 174.600 0.108 0.000 1.021 31 S CA 1.283 59.531 58.200 0.080 0.000 0.974 31 S CB -0.587 62.655 63.200 0.070 0.000 0.800 31 S HN 0.470 nan 8.310 nan 0.000 0.484 32 Y N 1.797 122.109 120.300 0.021 0.000 2.070 32 Y HA -0.219 4.331 4.550 0.000 0.000 0.280 32 Y C 2.598 178.512 175.900 0.024 0.000 1.148 32 Y CA 1.584 59.697 58.100 0.022 0.000 1.125 32 Y CB -1.054 37.419 38.460 0.021 0.000 0.975 32 Y HN 0.406 nan 8.280 nan 0.000 0.492 33 c N 0.683 119.307 118.600 0.040 0.000 2.440 33 c HA -0.095 4.475 4.570 0.000 0.000 0.278 33 c C 2.671 176.718 174.090 -0.073 0.000 1.295 33 c CA 0.986 57.265 56.329 -0.082 0.000 1.738 33 c CB -1.244 41.276 42.510 0.018 0.000 1.987 33 c HN 0.525 nan 8.230 nan 0.000 0.492 34 R N 1.011 121.498 120.500 -0.022 0.000 2.120 34 R HA -0.144 4.196 4.340 0.000 0.000 0.234 34 R C 1.944 178.222 176.300 -0.037 0.000 1.123 34 R CA 1.636 57.725 56.100 -0.019 0.000 0.975 34 R CB -0.464 29.837 30.300 0.001 0.000 0.866 34 R HN 0.566 nan 8.270 nan 0.000 0.446 35 N N 0.867 119.535 118.700 -0.054 0.000 2.142 35 N HA -0.097 4.643 4.740 0.000 0.000 0.186 35 N C 1.643 177.111 175.510 -0.071 0.000 1.023 35 N CA 1.021 54.038 53.050 -0.055 0.000 0.852 35 N CB -0.050 38.410 38.487 -0.045 0.000 0.998 35 N HN 0.113 nan 8.380 nan 0.000 0.424 36 L N 0.120 121.265 121.223 -0.130 0.000 2.141 36 L HA -0.071 4.269 4.340 0.000 0.000 0.209 36 L C 2.041 178.900 176.870 -0.018 0.000 1.094 36 L CA 1.017 55.820 54.840 -0.062 0.000 0.763 36 L CB -0.364 41.607 42.059 -0.147 0.000 0.908 36 L HN 0.303 nan 8.230 nan 0.000 0.437 37 E N -0.124 120.054 120.200 -0.038 0.000 2.072 37 E HA -0.211 4.139 4.350 0.000 0.000 0.190 37 E C 2.252 178.829 176.600 -0.039 0.000 0.982 37 E CA 0.610 56.995 56.400 -0.024 0.000 0.803 37 E CB -0.044 29.645 29.700 -0.019 0.000 0.755 37 E HN 0.310 nan 8.360 nan 0.000 0.453 38 R N 1.469 121.944 120.500 -0.042 0.000 2.091 38 R HA -0.164 4.176 4.340 0.000 0.000 0.238 38 R C 2.491 178.746 176.300 -0.075 0.000 1.136 38 R CA 1.770 57.843 56.100 -0.045 0.000 0.959 38 R CB -0.402 29.878 30.300 -0.034 0.000 0.856 38 R HN 0.308 nan 8.270 nan 0.000 0.437 39 I N -3.724 116.785 120.570 -0.103 0.000 2.928 39 I HA 0.235 4.405 4.170 0.000 0.000 0.266 39 I C 1.152 177.076 176.117 -0.322 0.000 1.234 39 I CA 1.122 62.304 61.300 -0.197 0.000 1.483 39 I CB 0.304 38.185 38.000 -0.198 0.000 1.097 39 I HN 0.383 nan 8.210 nan 0.000 0.455 40 G N 0.445 109.112 108.800 -0.221 0.000 2.201 40 G HA2 -0.279 3.681 3.960 0.000 0.000 0.212 40 G HA3 -0.279 3.681 3.960 0.000 0.000 0.212 40 G C 0.413 175.248 174.900 -0.109 0.000 0.994 40 G CA 0.214 45.205 45.100 -0.183 0.000 0.644 40 G HN 0.374 nan 8.290 nan 0.000 0.508 41 Y N -0.512 119.798 120.300 0.017 0.000 2.420 41 Y HA 0.512 5.062 4.550 0.000 0.000 0.292 41 Y C 1.410 177.317 175.900 0.011 0.000 1.119 41 Y CA 0.516 58.632 58.100 0.026 0.000 1.229 41 Y CB 0.215 38.697 38.460 0.036 0.000 1.026 41 Y HN 0.352 nan 8.280 nan 0.000 0.554 42 L N 0.845 122.150 121.223 0.137 0.000 2.325 42 L HA 0.595 4.935 4.340 0.000 0.000 0.281 42 L C -0.838 176.063 176.870 0.051 0.000 1.004 42 L CA -0.888 53.999 54.840 0.079 0.000 0.823 42 L CB 1.206 43.288 42.059 0.038 0.000 1.236 42 L HN -0.077 nan 8.230 nan 0.000 0.415 43 R N 4.075 124.611 120.500 0.059 0.000 2.502 43 R HA 0.460 4.800 4.340 0.000 0.000 0.298 43 R C -0.703 175.625 176.300 0.048 0.000 1.018 43 R CA -0.480 55.646 56.100 0.043 0.000 0.899 43 R CB 0.640 30.964 30.300 0.041 0.000 1.181 43 R HN 0.584 nan 8.270 nan 0.000 0.444 44 K N 3.550 123.968 120.400 0.031 0.000 3.278 44 K HA -0.254 4.066 4.320 0.000 0.000 0.270 44 K C 0.609 177.233 176.600 0.040 0.000 0.955 44 K CA 0.992 57.294 56.287 0.024 0.000 0.723 44 K CB -1.497 31.011 32.500 0.013 0.000 1.382 44 K HN 1.151 nan 8.250 nan 0.000 0.461 45 G N -0.189 108.643 108.800 0.054 0.000 2.267 45 G HA2 -0.382 3.578 3.960 0.000 0.000 0.257 45 G HA3 -0.382 3.578 3.960 0.000 0.000 0.257 45 G C 0.035 175.036 174.900 0.169 0.000 0.998 45 G CA 0.554 45.706 45.100 0.087 0.000 0.620 45 G HN 0.424 nan 8.290 nan 0.000 0.529 46 R N 0.013 120.620 120.500 0.179 0.000 2.234 46 R HA 0.605 4.945 4.340 0.000 0.000 0.324 46 R C -0.506 175.868 176.300 0.124 0.000 1.054 46 R CA -0.551 55.697 56.100 0.245 0.000 0.912 46 R CB 1.359 31.806 30.300 0.245 0.000 1.030 46 R HN 0.224 nan 8.270 nan 0.000 0.455 47 L N 2.540 123.800 121.223 0.060 0.000 2.313 47 L HA 0.285 4.625 4.340 0.000 0.000 0.283 47 L C -0.248 176.618 176.870 -0.006 0.000 1.013 47 L CA -0.564 54.293 54.840 0.029 0.000 0.816 47 L CB 1.422 43.478 42.059 -0.005 0.000 1.236 47 L HN 0.435 nan 8.230 nan 0.000 0.419 48 E N 5.714 125.937 120.200 0.039 0.000 2.442 48 E HA 0.047 4.397 4.350 0.000 0.000 0.262 48 E C -1.831 174.710 176.600 -0.097 0.000 1.004 48 E CA -1.634 54.769 56.400 0.005 0.000 0.928 48 E CB 0.533 30.295 29.700 0.103 0.000 0.937 48 E HN 0.474 nan 8.360 nan 0.000 0.446 49 P HA -0.150 nan 4.420 nan 0.000 0.214 49 P C 1.460 178.637 177.300 -0.205 0.000 1.163 49 P CA 1.162 64.172 63.100 -0.150 0.000 0.889 49 P CB 0.160 31.784 31.700 -0.127 0.000 0.790 50 L N -0.957 120.064 121.223 -0.336 0.000 2.093 50 L HA -0.167 4.173 4.340 0.000 0.000 0.208 50 L C 2.584 179.161 176.870 -0.489 0.000 1.085 50 L CA 1.398 55.887 54.840 -0.585 0.000 0.755 50 L CB -0.805 40.504 42.059 -1.250 0.000 0.904 50 L HN -0.043 nan 8.230 nan 0.000 0.435 51 E N 0.434 120.387 120.200 -0.413 0.000 2.106 51 E HA -0.172 4.178 4.350 0.000 0.000 0.192 51 E C 2.118 178.659 176.600 -0.098 0.000 0.984 51 E CA 1.332 57.603 56.400 -0.216 0.000 0.806 51 E CB -0.050 29.341 29.700 -0.515 0.000 0.750 51 E HN 0.366 nan 8.360 nan 0.000 0.458 52 A N 0.733 123.478 122.820 -0.124 0.000 1.902 52 A HA -0.043 4.277 4.320 0.000 0.000 0.217 52 A C 2.433 179.948 177.584 -0.116 0.000 1.181 52 A CA 1.984 53.959 52.037 -0.102 0.000 0.623 52 A CB -0.993 17.941 19.000 -0.110 0.000 0.818 52 A HN 0.370 nan 8.150 nan 0.000 0.443 53 A N -1.433 121.336 122.820 -0.087 0.000 1.902 53 A HA -0.099 4.221 4.320 0.000 0.000 0.217 53 A C 2.150 179.571 177.584 -0.273 0.000 1.181 53 A CA 1.729 53.733 52.037 -0.055 0.000 0.623 53 A CB -0.795 18.284 19.000 0.131 0.000 0.818 53 A HN 0.747 nan 8.150 nan 0.000 0.443 54 Y N 0.446 120.485 120.300 -0.434 0.000 2.114 54 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 54 Y C 2.482 178.025 175.900 -0.595 0.000 1.143 54 Y CA 2.142 59.695 58.100 -0.912 0.000 1.135 54 Y CB -0.394 37.854 38.460 -0.353 0.000 0.980 54 Y HN 0.301 nan 8.280 nan 0.000 0.499 55 Q N 0.316 119.839 119.800 -0.461 0.000 2.135 55 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 55 Q C 2.534 178.314 176.000 -0.367 0.000 0.981 55 Q CA 1.464 57.027 55.803 -0.400 0.000 0.856 55 Q CB -0.921 27.767 28.738 -0.084 0.000 0.902 55 Q HN 0.635 nan 8.270 nan 0.000 0.425 56 A N 1.204 123.825 122.820 -0.333 0.000 1.902 56 A HA -0.189 4.131 4.320 0.000 0.000 0.217 56 A C 2.380 179.701 177.584 -0.439 0.000 1.181 56 A CA 2.134 53.993 52.037 -0.297 0.000 0.623 56 A CB -0.659 18.205 19.000 -0.226 0.000 0.818 56 A HN 0.499 nan 8.150 nan 0.000 0.443 57 S N -0.690 114.573 115.700 -0.729 0.000 2.419 57 S HA -0.105 4.365 4.470 0.000 0.000 0.233 57 S C 1.712 175.945 174.600 -0.612 0.000 1.016 57 S CA 0.968 58.540 58.200 -1.046 0.000 0.974 57 S CB -0.325 61.877 63.200 -1.663 0.000 0.786 57 S HN 0.497 nan 8.310 nan 0.000 0.492 58 R N 0.841 120.996 120.500 -0.575 0.000 2.310 58 R HA 0.223 4.563 4.340 0.000 0.000 0.202 58 R C 1.569 177.728 176.300 -0.235 0.000 0.933 58 R CA 0.598 56.471 56.100 -0.378 0.000 1.054 58 R CB -0.544 29.457 30.300 -0.498 0.000 0.985 58 R HN 0.676 nan 8.270 nan 0.000 0.489 59 G N 0.820 109.487 108.800 -0.222 0.000 2.148 59 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 59 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 59 G C 0.819 175.626 174.900 -0.156 0.000 0.981 59 G CA 0.396 45.410 45.100 -0.143 0.000 0.670 59 G HN 0.151 nan 8.290 nan 0.000 0.528 60 M N -1.338 118.145 119.600 -0.195 0.000 2.534 60 M HA 0.434 4.914 4.480 0.000 0.000 0.263 60 M C 0.938 177.121 176.300 -0.195 0.000 1.152 60 M CA 0.384 55.535 55.300 -0.248 0.000 1.145 60 M CB -0.320 32.096 32.600 -0.306 0.000 1.333 60 M HN 0.326 nan 8.290 nan 0.000 0.477 61 L N 0.783 121.942 121.223 -0.107 0.000 2.287 61 L HA 0.377 4.717 4.340 0.000 0.000 0.287 61 L C -1.164 175.683 176.870 -0.038 0.000 1.022 61 L CA -0.262 54.559 54.840 -0.031 0.000 0.814 61 L CB 1.270 43.326 42.059 -0.005 0.000 1.217 61 L HN 0.107 nan 8.230 nan 0.000 0.420 62 c N 6.137 124.741 118.600 0.008 0.000 2.319 62 c HA 0.556 5.126 4.570 0.000 0.000 0.335 62 c C 0.246 174.348 174.090 0.020 0.000 1.274 62 c CA -0.922 55.414 56.329 0.012 0.000 1.806 62 c CB 0.742 43.276 42.510 0.039 0.000 2.329 62 c HN 0.659 nan 8.230 nan 0.000 0.524 63 M N 3.909 123.510 119.600 0.002 0.000 2.289 63 M HA 0.300 4.780 4.480 0.000 0.000 0.354 63 M C 1.017 177.327 176.300 0.016 0.000 1.210 63 M CA 0.459 55.761 55.300 0.003 0.000 1.174 63 M CB -0.421 32.169 32.600 -0.016 0.000 1.297 63 M HN 1.150 nan 8.290 nan 0.000 0.423 64 G N 3.394 112.214 108.800 0.033 0.000 2.596 64 G HA2 -0.262 3.698 3.960 0.000 0.000 0.304 64 G HA3 -0.262 3.698 3.960 0.000 0.000 0.304 64 G C 0.505 175.423 174.900 0.030 0.000 1.189 64 G CA 0.071 45.193 45.100 0.036 0.000 0.986 64 G HN 0.613 nan 8.290 nan 0.000 0.548 65 E N 1.555 121.766 120.200 0.019 0.000 2.465 65 E HA 0.230 4.580 4.350 0.000 0.000 0.195 65 E C 0.505 177.109 176.600 0.007 0.000 1.028 65 E CA 0.528 56.934 56.400 0.011 0.000 0.899 65 E CB 0.392 30.097 29.700 0.009 0.000 1.032 65 E HN 0.409 nan 8.360 nan 0.000 0.468 66 T N 1.548 116.107 114.554 0.008 0.000 2.795 66 T HA 0.486 4.836 4.350 0.000 0.000 0.282 66 T C 0.348 175.047 174.700 -0.001 0.000 0.980 66 T CA -0.490 61.615 62.100 0.007 0.000 1.012 66 T CB 1.797 70.670 68.868 0.009 0.000 0.936 66 T HN -0.090 nan 8.240 nan 0.000 0.457 67 R N 0.890 121.390 120.500 0.001 0.000 2.912 67 R HA 0.738 5.078 4.340 0.000 0.000 0.262 67 R C 0.772 177.070 176.300 -0.003 0.000 1.057 67 R CA -0.570 55.523 56.100 -0.012 0.000 0.981 67 R CB 1.679 31.971 30.300 -0.014 0.000 1.201 67 R HN 0.897 nan 8.270 nan 0.000 0.484 68 G N 0.831 109.611 108.800 -0.033 0.000 2.574 68 G HA2 -0.333 3.627 3.960 0.000 0.000 0.282 68 G HA3 -0.333 3.627 3.960 0.000 0.000 0.282 68 G C 0.233 175.125 174.900 -0.012 0.000 1.257 68 G CA 0.613 45.708 45.100 -0.009 0.000 0.956 68 G HN 0.777 nan 8.290 nan 0.000 0.560 69 W N 0.932 122.222 121.300 -0.016 0.000 2.425 69 W HA 0.279 4.939 4.660 0.000 0.000 0.277 69 W C 3.033 179.565 176.519 0.022 0.000 1.231 69 W CA 2.305 59.660 57.345 0.016 0.000 1.248 69 W CB -0.459 29.021 29.460 0.034 0.000 1.117 69 W HN 0.816 nan 8.180 nan 0.000 0.568 70 A N 0.292 123.240 122.820 0.213 0.000 1.908 70 A HA -0.108 4.213 4.320 0.000 0.000 0.218 70 A C 2.092 179.717 177.584 0.068 0.000 1.181 70 A CA 2.320 54.431 52.037 0.124 0.000 0.627 70 A CB -1.172 17.879 19.000 0.084 0.000 0.818 70 A HN 0.178 nan 8.150 nan 0.000 0.445 71 A N -0.232 122.603 122.820 0.025 0.000 1.898 71 A HA 0.226 4.546 4.320 0.000 0.000 0.216 71 A C 2.508 180.070 177.584 -0.037 0.000 1.181 71 A CA 1.874 53.901 52.037 -0.017 0.000 0.620 71 A CB -1.033 17.939 19.000 -0.046 0.000 0.819 71 A HN 1.064 nan 8.150 nan 0.000 0.442 72 A N -0.385 122.388 122.820 -0.077 0.000 1.892 72 A HA -0.105 4.215 4.320 0.000 0.000 0.218 72 A C 2.246 179.847 177.584 0.028 0.000 1.188 72 A CA 2.081 54.062 52.037 -0.093 0.000 0.631 72 A CB -1.062 17.753 19.000 -0.308 0.000 0.822 72 A HN 0.422 nan 8.150 nan 0.000 0.447 73 V N -0.002 119.969 119.914 0.094 0.000 2.358 73 V HA -0.272 3.848 4.120 0.000 0.000 0.246 73 V C 2.525 178.647 176.094 0.047 0.000 1.047 73 V CA 2.269 64.629 62.300 0.101 0.000 1.035 73 V CB -0.750 31.152 31.823 0.132 0.000 0.658 73 V HN 0.796 nan 8.190 nan 0.000 0.452 74 E N 0.142 120.360 120.200 0.031 0.000 2.086 74 E HA -0.246 4.104 4.350 0.000 0.000 0.200 74 E C 2.127 178.722 176.600 -0.009 0.000 1.012 74 E CA 2.210 58.615 56.400 0.009 0.000 0.812 74 E CB -0.063 29.638 29.700 0.002 0.000 0.743 74 E HN 0.453 nan 8.360 nan 0.000 0.453 75 V N 0.929 120.831 119.914 -0.021 0.000 2.379 75 V HA -0.224 3.896 4.120 0.000 0.000 0.245 75 V C 2.398 178.469 176.094 -0.038 0.000 1.044 75 V CA 1.547 63.820 62.300 -0.044 0.000 1.036 75 V CB -0.381 31.404 31.823 -0.063 0.000 0.664 75 V HN 0.308 nan 8.190 nan 0.000 0.453 76 I N 0.615 121.177 120.570 -0.014 0.000 2.179 76 I HA -0.237 3.933 4.170 0.000 0.000 0.242 76 I C 2.670 178.775 176.117 -0.019 0.000 1.088 76 I CA 1.615 62.904 61.300 -0.019 0.000 1.357 76 I CB -0.541 37.461 38.000 0.004 0.000 1.051 76 I HN 0.280 nan 8.210 nan 0.000 0.409 77 A N 0.745 123.564 122.820 -0.003 0.000 1.873 77 A HA -0.094 4.226 4.320 0.000 0.000 0.215 77 A C 2.442 180.020 177.584 -0.010 0.000 1.186 77 A CA 1.785 53.821 52.037 -0.002 0.000 0.616 77 A CB -1.468 17.539 19.000 0.011 0.000 0.823 77 A HN 0.452 nan 8.150 nan 0.000 0.442 78 G N -0.371 108.419 108.800 -0.015 0.000 2.418 78 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 78 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 78 G C 1.293 176.175 174.900 -0.029 0.000 1.158 78 G CA 1.084 46.172 45.100 -0.021 0.000 0.771 78 G HN 0.444 nan 8.290 nan 0.000 0.545 79 L N 0.328 121.526 121.223 -0.041 0.000 2.667 79 L HA 0.337 4.677 4.340 0.000 0.000 0.232 79 L C 1.724 178.571 176.870 -0.038 0.000 1.138 79 L CA 0.220 55.032 54.840 -0.046 0.000 0.921 79 L CB 0.184 42.202 42.059 -0.068 0.000 1.180 79 L HN 0.309 nan 8.230 nan 0.000 0.487 80 G N 1.117 109.897 108.800 -0.032 0.000 2.221 80 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 80 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 80 G C 0.191 175.065 174.900 -0.043 0.000 1.041 80 G CA -0.067 45.015 45.100 -0.030 0.000 0.807 80 G HN 0.253 nan 8.290 nan 0.000 0.502 81 L N 0.350 121.540 121.223 -0.055 0.000 2.436 81 L HA 0.478 4.818 4.340 0.000 0.000 0.265 81 L C 1.312 178.137 176.870 -0.076 0.000 1.168 81 L CA -0.011 54.785 54.840 -0.074 0.000 0.815 81 L CB 1.267 43.270 42.059 -0.094 0.000 1.109 81 L HN 0.300 nan 8.230 nan 0.000 0.462 82 S N 1.368 117.012 115.700 -0.093 0.000 2.523 82 S HA 0.102 4.572 4.470 0.000 0.000 0.275 82 S C 0.790 175.319 174.600 -0.118 0.000 1.281 82 S CA -0.762 57.374 58.200 -0.107 0.000 1.050 82 S CB 0.806 63.930 63.200 -0.127 0.000 0.937 82 S HN 0.535 nan 8.310 nan 0.000 0.492 83 L N 4.769 125.933 121.223 -0.099 0.000 2.042 83 L HA -0.019 4.321 4.340 0.000 0.000 0.210 83 L C 1.669 178.461 176.870 -0.130 0.000 1.076 83 L CA 2.126 56.911 54.840 -0.092 0.000 0.749 83 L CB -0.887 41.149 42.059 -0.038 0.000 0.893 83 L HN 0.708 nan 8.230 nan 0.000 0.432 84 D N -1.242 119.083 120.400 -0.125 0.000 2.144 84 D HA -0.129 4.511 4.640 0.000 0.000 0.200 84 D C 2.092 178.312 176.300 -0.134 0.000 0.978 84 D CA 1.595 55.520 54.000 -0.126 0.000 0.833 84 D CB -0.155 40.568 40.800 -0.128 0.000 0.961 84 D HN 0.371 nan 8.370 nan 0.000 0.470 85 T N 0.421 114.896 114.554 -0.132 0.000 2.746 85 T HA -0.110 4.240 4.350 0.000 0.000 0.267 85 T C 1.991 176.608 174.700 -0.138 0.000 1.039 85 T CA 1.432 63.472 62.100 -0.101 0.000 1.142 85 T CB -0.254 68.562 68.868 -0.087 0.000 0.866 85 T HN 0.180 nan 8.240 nan 0.000 0.444 86 A N 1.258 123.927 122.820 -0.251 0.000 1.902 86 A HA -0.002 4.318 4.320 0.000 0.000 0.217 86 A C 2.302 179.396 177.584 -0.816 0.000 1.181 86 A CA 1.218 52.948 52.037 -0.511 0.000 0.623 86 A CB -0.843 17.834 19.000 -0.538 0.000 0.818 86 A HN 0.477 nan 8.150 nan 0.000 0.443 87 L N -0.590 120.327 121.223 -0.509 0.000 2.093 87 L HA -0.150 4.190 4.340 0.000 0.000 0.208 87 L C 2.520 179.323 176.870 -0.112 0.000 1.085 87 L CA 1.001 55.647 54.840 -0.323 0.000 0.755 87 L CB -0.574 41.421 42.059 -0.106 0.000 0.904 87 L HN 0.253 nan 8.230 nan 0.000 0.435 88 V N -0.935 118.934 119.914 -0.076 0.000 2.343 88 V HA -0.337 3.783 4.120 0.000 0.000 0.247 88 V C 2.221 178.358 176.094 0.073 0.000 1.051 88 V CA 1.819 64.134 62.300 0.025 0.000 1.036 88 V CB -0.673 31.165 31.823 0.025 0.000 0.654 88 V HN 0.381 nan 8.190 nan 0.000 0.451 89 Y N 0.312 120.563 120.300 -0.083 0.000 2.081 89 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 89 Y C 2.319 178.217 175.900 -0.004 0.000 1.163 89 Y CA 2.048 60.117 58.100 -0.052 0.000 1.135 89 Y CB -0.343 38.083 38.460 -0.055 0.000 0.970 89 Y HN 0.209 nan 8.280 nan 0.000 0.498 90 F N 0.434 120.428 119.950 0.073 0.000 2.126 90 F HA -0.202 4.325 4.527 0.000 0.000 0.299 90 F C 2.381 178.096 175.800 -0.141 0.000 1.096 90 F CA 1.551 59.510 58.000 -0.068 0.000 1.255 90 F CB -1.544 37.579 39.000 0.205 0.000 0.997 90 F HN 0.196 nan 8.300 nan 0.000 0.479 91 D N 0.228 120.728 120.400 0.166 0.000 2.117 91 D HA -0.160 4.480 4.640 0.000 0.000 0.197 91 D C 2.307 178.570 176.300 -0.061 0.000 0.987 91 D CA 0.958 55.014 54.000 0.094 0.000 0.829 91 D CB -0.145 40.744 40.800 0.148 0.000 0.961 91 D HN 0.211 nan 8.370 nan 0.000 0.460 92 L N -0.166 120.958 121.223 -0.165 0.000 2.056 92 L HA -0.096 4.244 4.340 0.000 0.000 0.207 92 L C 2.656 179.260 176.870 -0.443 0.000 1.078 92 L CA 0.763 55.382 54.840 -0.368 0.000 0.749 92 L CB -0.343 41.446 42.059 -0.451 0.000 0.901 92 L HN 0.031 nan 8.230 nan 0.000 0.433 93 R N 0.274 120.452 120.500 -0.536 0.000 2.081 93 R HA -0.106 4.234 4.340 0.000 0.000 0.235 93 R C 2.297 178.415 176.300 -0.303 0.000 1.131 93 R CA 1.178 56.922 56.100 -0.592 0.000 0.960 93 R CB -0.573 28.980 30.300 -1.245 0.000 0.856 93 R HN 0.401 nan 8.270 nan 0.000 0.436 94 R N 0.783 121.177 120.500 -0.177 0.000 2.105 94 R HA -0.089 4.251 4.340 0.000 0.000 0.239 94 R C 2.024 178.286 176.300 -0.063 0.000 1.135 94 R CA 1.295 57.394 56.100 -0.002 0.000 0.967 94 R CB -0.132 30.216 30.300 0.079 0.000 0.861 94 R HN 0.190 nan 8.270 nan 0.000 0.442 95 K N -0.805 119.507 120.400 -0.146 0.000 2.486 95 K HA 0.027 4.347 4.320 0.000 0.000 0.194 95 K C 0.939 177.413 176.600 -0.211 0.000 1.033 95 K CA 0.658 56.835 56.287 -0.183 0.000 1.004 95 K CB 0.515 32.858 32.500 -0.261 0.000 0.798 95 K HN 0.430 nan 8.250 nan 0.000 0.495 96 G N 1.279 109.958 108.800 -0.202 0.000 2.179 96 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 96 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 96 G C -0.118 174.646 174.900 -0.227 0.000 0.990 96 G CA -0.456 44.542 45.100 -0.171 0.000 0.646 96 G HN 0.025 nan 8.290 nan 0.000 0.517 97 R N 0.259 120.540 120.500 -0.364 0.000 2.560 97 R HA 0.606 4.946 4.340 0.000 0.000 0.270 97 R C 0.155 176.282 176.300 -0.289 0.000 1.074 97 R CA -0.222 55.626 56.100 -0.421 0.000 1.140 97 R CB 0.365 30.147 30.300 -0.862 0.000 1.073 97 R HN 0.311 nan 8.270 nan 0.000 0.527 98 K N 1.847 122.162 120.400 -0.141 0.000 2.679 98 K HA 0.304 4.624 4.320 0.000 0.000 0.188 98 K C -2.374 174.288 176.600 0.104 0.000 1.055 98 K CA -1.362 54.932 56.287 0.011 0.000 1.006 98 K CB 1.436 33.944 32.500 0.014 0.000 1.317 98 K HN 0.302 nan 8.250 nan 0.000 0.584 99 P HA 0.234 nan 4.420 nan 0.000 0.276 99 P C -0.574 176.952 177.300 0.376 0.000 1.244 99 P CA -0.408 62.800 63.100 0.180 0.000 0.801 99 P CB 0.973 32.704 31.700 0.052 0.000 1.006 100 L N 0.073 121.487 121.223 0.317 0.000 2.301 100 L HA 0.459 4.799 4.340 0.000 0.000 0.264 100 L C -0.259 176.755 176.870 0.241 0.000 1.016 100 L CA -1.553 53.473 54.840 0.309 0.000 0.821 100 L CB 1.799 43.981 42.059 0.205 0.000 1.346 100 L HN 0.012 nan 8.230 nan 0.000 0.429 101 V N 1.312 121.336 119.914 0.184 0.000 2.529 101 V HA 0.185 4.305 4.120 0.000 0.000 0.292 101 V C 0.927 177.094 176.094 0.121 0.000 1.028 101 V CA -0.031 62.346 62.300 0.129 0.000 1.074 101 V CB 0.704 32.572 31.823 0.075 0.000 0.958 101 V HN 0.863 nan 8.190 nan 0.000 0.481 102 G N 2.924 111.800 108.800 0.126 0.000 2.616 102 G HA2 0.372 4.332 3.960 0.000 0.000 0.268 102 G HA3 0.372 4.332 3.960 0.000 0.000 0.268 102 G C 1.141 176.111 174.900 0.117 0.000 1.213 102 G CA 0.039 45.220 45.100 0.135 0.000 0.926 102 G HN 0.869 nan 8.290 nan 0.000 0.523 103 V N -1.306 118.683 119.914 0.125 0.000 2.379 103 V HA 0.078 4.198 4.120 0.000 0.000 0.245 103 V C 1.321 177.476 176.094 0.102 0.000 1.044 103 V CA 0.867 63.227 62.300 0.101 0.000 1.036 103 V CB -0.826 31.052 31.823 0.093 0.000 0.664 103 V HN 0.478 nan 8.190 nan 0.000 0.453 104 R N 1.357 121.940 120.500 0.138 0.000 2.438 104 R HA 0.378 4.718 4.340 0.000 0.000 0.287 104 R C 0.460 176.821 176.300 0.101 0.000 1.077 104 R CA -0.481 55.704 56.100 0.142 0.000 1.034 104 R CB 0.406 30.849 30.300 0.239 0.000 0.993 104 R HN 0.511 nan 8.270 nan 0.000 0.459 105 R N 1.444 121.983 120.500 0.066 0.000 2.537 105 R HA -0.010 4.330 4.340 0.000 0.000 0.281 105 R C 0.605 176.903 176.300 -0.004 0.000 0.988 105 R CA 1.565 57.682 56.100 0.027 0.000 1.077 105 R CB 0.041 30.350 30.300 0.015 0.000 0.932 105 R HN 0.864 nan 8.270 nan 0.000 0.409 106 G N 2.516 111.304 108.800 -0.021 0.000 2.148 106 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 106 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 106 G C -0.016 174.857 174.900 -0.045 0.000 0.981 106 G CA 0.523 45.587 45.100 -0.059 0.000 0.670 106 G HN 0.979 nan 8.290 nan 0.000 0.528 107 T N -1.591 112.978 114.554 0.023 0.000 2.912 107 T HA 0.812 5.162 4.350 0.000 0.000 0.288 107 T C -0.188 174.586 174.700 0.123 0.000 1.030 107 T CA -0.966 61.185 62.100 0.084 0.000 1.020 107 T CB 2.701 71.680 68.868 0.184 0.000 1.056 107 T HN 0.584 nan 8.240 nan 0.000 0.480 108 L N 1.459 122.781 121.223 0.165 0.000 2.354 108 L HA 0.837 5.177 4.340 0.000 0.000 0.269 108 L C -0.930 176.063 176.870 0.205 0.000 1.005 108 L CA -1.342 53.620 54.840 0.203 0.000 0.819 108 L CB 2.439 44.640 42.059 0.238 0.000 1.311 108 L HN 0.505 nan 8.230 nan 0.000 0.423 109 V N 1.530 121.553 119.914 0.181 0.000 2.789 109 V HA 0.576 4.696 4.120 0.000 0.000 0.311 109 V C -1.315 174.871 176.094 0.154 0.000 1.073 109 V CA -0.664 61.680 62.300 0.073 0.000 0.921 109 V CB 1.932 33.732 31.823 -0.038 0.000 1.009 109 V HN 0.698 nan 8.190 nan 0.000 0.426 110 Y N 0.905 121.227 120.300 0.037 0.000 2.625 110 Y HA 0.817 5.367 4.550 0.000 0.000 0.338 110 Y C -0.886 175.071 175.900 0.096 0.000 1.123 110 Y CA -1.265 56.863 58.100 0.047 0.000 1.046 110 Y CB 1.614 40.083 38.460 0.015 0.000 1.299 110 Y HN 0.608 nan 8.280 nan 0.000 0.464 111 E N 1.418 121.777 120.200 0.266 0.000 2.187 111 E HA 0.353 4.703 4.350 0.000 0.000 0.268 111 E C -1.892 174.935 176.600 0.379 0.000 0.896 111 E CA -0.932 55.581 56.400 0.188 0.000 0.766 111 E CB 2.342 32.089 29.700 0.078 0.000 1.142 111 E HN 0.737 nan 8.360 nan 0.000 0.408 112 H N 0.370 119.607 119.070 0.277 0.000 3.017 112 H HA 0.359 4.915 4.556 0.000 0.000 0.340 112 H C 0.301 175.751 175.328 0.203 0.000 1.014 112 H CA 0.348 56.547 56.048 0.253 0.000 1.341 112 H CB 1.329 31.279 29.762 0.313 0.000 1.739 112 H HN 0.701 nan 8.280 nan 0.000 0.506 113 G N 2.774 111.399 108.800 -0.293 0.000 2.176 113 G HA2 -0.018 3.942 3.960 0.000 0.000 0.252 113 G HA3 -0.018 3.942 3.960 0.000 0.000 0.252 113 G C 1.141 175.984 174.900 -0.095 0.000 1.024 113 G CA 0.969 45.907 45.100 -0.269 0.000 0.755 113 G HN 1.896 nan 8.290 nan 0.000 0.507 114 G N -1.706 107.066 108.800 -0.046 0.000 2.148 114 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 114 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 114 G C 0.334 175.203 174.900 -0.053 0.000 0.981 114 G CA 1.027 46.105 45.100 -0.037 0.000 0.670 114 G HN 1.003 nan 8.290 nan 0.000 0.528 115 R N -0.584 119.883 120.500 -0.054 0.000 2.637 115 R HA 0.589 4.929 4.340 0.000 0.000 0.291 115 R C -0.482 175.662 176.300 -0.260 0.000 0.963 115 R CA -0.742 55.246 56.100 -0.186 0.000 0.901 115 R CB 2.358 32.499 30.300 -0.263 0.000 1.160 115 R HN 0.078 nan 8.270 nan 0.000 0.457 116 V N 3.858 123.553 119.914 -0.366 0.000 2.394 116 V HA 0.328 4.448 4.120 0.000 0.000 0.282 116 V C -0.882 174.821 176.094 -0.652 0.000 1.031 116 V CA -0.657 61.410 62.300 -0.390 0.000 0.881 116 V CB 0.941 32.593 31.823 -0.284 0.000 0.982 116 V HN 0.574 nan 8.190 nan 0.000 0.451 117 Y N 2.408 122.384 120.300 -0.540 0.000 2.341 117 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 117 Y C 0.330 175.993 175.900 -0.395 0.000 1.014 117 Y CA -0.563 57.227 58.100 -0.517 0.000 1.111 117 Y CB 1.611 39.528 38.460 -0.905 0.000 1.194 117 Y HN 0.635 nan 8.280 nan 0.000 0.462 118 E N 2.678 122.891 120.200 0.021 0.000 2.145 118 E HA 0.573 4.923 4.350 0.000 0.000 0.270 118 E C -1.784 175.053 176.600 0.395 0.000 0.906 118 E CA -0.658 55.851 56.400 0.182 0.000 0.761 118 E CB 1.144 31.028 29.700 0.306 0.000 1.116 118 E HN 0.465 nan 8.360 nan 0.000 0.408 119 V N 5.944 126.063 119.914 0.341 0.000 2.357 119 V HA 0.258 4.378 4.120 0.000 0.000 0.284 119 V C -0.371 175.826 176.094 0.172 0.000 1.018 119 V CA -0.817 61.673 62.300 0.317 0.000 0.841 119 V CB 1.151 33.161 31.823 0.311 0.000 0.991 119 V HN 0.627 nan 8.190 nan 0.000 0.437 120 L N 7.113 128.310 121.223 -0.043 0.000 2.265 120 L HA 0.539 4.879 4.340 0.000 0.000 0.288 120 L C -0.193 176.537 176.870 -0.233 0.000 1.058 120 L CA 0.278 54.879 54.840 -0.398 0.000 0.809 120 L CB 1.443 42.723 42.059 -1.298 0.000 1.179 120 L HN 0.441 nan 8.230 nan 0.000 0.429 121 V N 7.159 126.975 119.914 -0.164 0.000 2.385 121 V HA 0.337 4.457 4.120 0.000 0.000 0.269 121 V C 0.256 176.258 176.094 -0.152 0.000 1.043 121 V CA -0.302 61.925 62.300 -0.122 0.000 0.906 121 V CB 0.757 32.529 31.823 -0.085 0.000 0.995 121 V HN 0.609 nan 8.190 nan 0.000 0.467 122 L N 4.081 125.225 121.223 -0.131 0.000 2.342 122 L HA 0.658 4.998 4.340 0.000 0.000 0.271 122 L C 0.012 176.836 176.870 -0.076 0.000 1.008 122 L CA -0.254 54.522 54.840 -0.107 0.000 0.818 122 L CB 2.280 44.286 42.059 -0.087 0.000 1.296 122 L HN 0.530 nan 8.230 nan 0.000 0.427 123 S N 0.654 116.326 115.700 -0.047 0.000 2.500 123 S HA 0.235 4.705 4.470 0.000 0.000 0.301 123 S C -0.611 174.072 174.600 0.138 0.000 1.092 123 S CA -0.670 57.535 58.200 0.008 0.000 1.030 123 S CB 1.903 65.046 63.200 -0.095 0.000 1.031 123 S HN 0.577 nan 8.310 nan 0.000 0.483 124 E N 1.021 121.282 120.200 0.103 0.000 2.502 124 E HA 0.273 4.623 4.350 0.000 0.000 0.261 124 E C 1.157 177.846 176.600 0.148 0.000 0.974 124 E CA 1.104 57.560 56.400 0.095 0.000 0.936 124 E CB 0.066 29.795 29.700 0.048 0.000 0.926 124 E HN 0.986 nan 8.360 nan 0.000 0.459 125 G N 3.645 112.464 108.800 0.032 0.000 2.175 125 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 125 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 125 G C -0.417 174.236 174.900 -0.412 0.000 0.982 125 G CA 0.281 45.279 45.100 -0.171 0.000 0.641 125 G HN 0.558 nan 8.290 nan 0.000 0.527 126 Y N 1.632 121.918 120.300 -0.025 0.000 2.686 126 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 126 Y C -1.896 173.988 175.900 -0.027 0.000 0.996 126 Y CA -2.070 56.015 58.100 -0.026 0.000 1.293 126 Y CB 1.305 39.747 38.460 -0.031 0.000 1.092 126 Y HN 0.029 nan 8.280 nan 0.000 0.524 127 P HA 0.242 nan 4.420 nan 0.000 0.269 127 P C -0.683 176.641 177.300 0.039 0.000 1.215 127 P CA -0.315 62.804 63.100 0.031 0.000 0.780 127 P CB 0.896 32.597 31.700 0.002 0.000 0.898 128 L N -1.933 119.304 121.223 0.023 0.000 2.359 128 L HA 0.636 4.976 4.340 0.000 0.000 0.256 128 L C -0.715 176.166 176.870 0.017 0.000 1.026 128 L CA -1.350 53.501 54.840 0.019 0.000 0.828 128 L CB 2.167 44.230 42.059 0.008 0.000 1.406 128 L HN 0.060 nan 8.230 nan 0.000 0.413 129 K N 1.314 121.727 120.400 0.022 0.000 2.298 129 K HA 0.273 4.593 4.320 0.000 0.000 0.280 129 K C 0.975 177.594 176.600 0.032 0.000 1.032 129 K CA -0.599 55.703 56.287 0.024 0.000 0.958 129 K CB 1.301 33.816 32.500 0.026 0.000 0.978 129 K HN 0.540 nan 8.250 nan 0.000 0.472 130 I N 2.595 123.182 120.570 0.028 0.000 2.208 130 I HA -0.212 3.958 4.170 0.000 0.000 0.245 130 I C 2.120 178.266 176.117 0.049 0.000 1.097 130 I CA 1.671 62.992 61.300 0.035 0.000 1.363 130 I CB -1.314 36.700 38.000 0.025 0.000 1.051 130 I HN 0.916 nan 8.210 nan 0.000 0.413 131 G N 0.114 108.939 108.800 0.043 0.000 2.442 131 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 131 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 131 G C 1.796 176.738 174.900 0.069 0.000 1.141 131 G CA 1.000 46.130 45.100 0.048 0.000 0.763 131 G HN 0.417 nan 8.290 nan 0.000 0.554 132 S N 0.128 115.871 115.700 0.071 0.000 2.402 132 S HA -0.070 4.400 4.470 0.000 0.000 0.229 132 S C 2.114 176.809 174.600 0.159 0.000 1.021 132 S CA 0.984 59.243 58.200 0.097 0.000 0.974 132 S CB -0.182 63.060 63.200 0.070 0.000 0.800 132 S HN 0.284 nan 8.310 nan 0.000 0.484 133 L N 1.939 123.248 121.223 0.143 0.000 2.027 133 L HA 0.000 4.340 4.340 0.000 0.000 0.206 133 L C 2.147 179.183 176.870 0.277 0.000 1.074 133 L CA 1.517 56.491 54.840 0.223 0.000 0.745 133 L CB -0.707 41.436 42.059 0.140 0.000 0.898 133 L HN 0.107 nan 8.230 nan 0.000 0.433 134 V N 0.022 120.030 119.914 0.157 0.000 2.287 134 V HA -0.303 3.817 4.120 0.000 0.000 0.248 134 V C 2.525 178.671 176.094 0.086 0.000 1.053 134 V CA 2.199 64.562 62.300 0.104 0.000 1.027 134 V CB -0.758 31.101 31.823 0.061 0.000 0.646 134 V HN 0.511 nan 8.190 nan 0.000 0.447 135 E N -1.084 119.176 120.200 0.100 0.000 2.077 135 E HA -0.285 4.065 4.350 0.000 0.000 0.193 135 E C 1.932 178.581 176.600 0.082 0.000 0.989 135 E CA 1.685 58.128 56.400 0.073 0.000 0.800 135 E CB -0.278 29.468 29.700 0.077 0.000 0.746 135 E HN 0.796 nan 8.360 nan 0.000 0.452 136 W N 1.602 122.913 121.300 0.018 0.000 2.335 136 W HA -0.238 4.422 4.660 -0.000 0.000 0.311 136 W C 2.661 179.196 176.519 0.027 0.000 1.213 136 W CA 1.953 59.313 57.345 0.025 0.000 1.274 136 W CB -0.588 28.892 29.460 0.034 0.000 1.148 136 W HN -0.063 nan 8.180 nan 0.000 0.498 137 S N 0.528 116.016 115.700 -0.353 0.000 2.368 137 S HA -0.221 4.249 4.470 0.000 0.000 0.225 137 S C 2.103 176.429 174.600 -0.457 0.000 1.030 137 S CA 1.623 59.417 58.200 -0.677 0.000 0.999 137 S CB -0.500 62.596 63.200 -0.173 0.000 0.844 137 S HN 0.375 nan 8.310 nan 0.000 0.459 138 R N -0.023 120.335 120.500 -0.236 0.000 2.091 138 R HA -0.083 4.257 4.340 0.000 0.000 0.238 138 R C 2.584 178.755 176.300 -0.216 0.000 1.136 138 R CA 1.374 57.368 56.100 -0.176 0.000 0.959 138 R CB -1.078 29.167 30.300 -0.092 0.000 0.856 138 R HN 0.583 nan 8.270 nan 0.000 0.437 139 G N 0.365 109.021 108.800 -0.239 0.000 2.408 139 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 139 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 139 G C 1.522 176.248 174.900 -0.291 0.000 1.150 139 G CA 0.781 45.754 45.100 -0.211 0.000 0.776 139 G HN 0.417 nan 8.290 nan 0.000 0.542 140 A N 0.888 123.437 122.820 -0.452 0.000 1.873 140 A HA 0.029 4.349 4.320 0.000 0.000 0.215 140 A C 2.698 180.089 177.584 -0.321 0.000 1.186 140 A CA 2.213 54.002 52.037 -0.412 0.000 0.616 140 A CB -0.667 17.962 19.000 -0.618 0.000 0.823 140 A HN 0.294 nan 8.150 nan 0.000 0.442 141 S N -0.566 114.957 115.700 -0.294 0.000 2.399 141 S HA -0.106 4.364 4.470 0.000 0.000 0.231 141 S C 1.910 176.395 174.600 -0.191 0.000 1.022 141 S CA 1.445 59.521 58.200 -0.207 0.000 0.983 141 S CB -0.263 62.835 63.200 -0.170 0.000 0.803 141 S HN 0.429 nan 8.310 nan 0.000 0.480 142 M N 1.279 120.760 119.600 -0.198 0.000 2.394 142 M HA 0.021 4.501 4.480 0.000 0.000 0.264 142 M C 0.406 176.590 176.300 -0.194 0.000 1.073 142 M CA 1.015 56.217 55.300 -0.164 0.000 1.111 142 M CB -0.985 31.533 32.600 -0.135 0.000 1.401 142 M HN 0.064 nan 8.290 nan 0.000 0.448 143 D N 0.006 120.230 120.400 -0.295 0.000 2.336 143 D HA 0.068 4.708 4.640 0.000 0.000 0.228 143 D C 0.272 176.304 176.300 -0.447 0.000 1.120 143 D CA 0.080 53.833 54.000 -0.412 0.000 0.839 143 D CB -0.553 39.852 40.800 -0.658 0.000 0.932 143 D HN 0.410 nan 8.370 nan 0.000 0.509 144 N N 0.899 119.444 118.700 -0.259 0.000 2.754 144 N HA -0.200 4.540 4.740 0.000 0.000 0.248 144 N C -1.012 174.490 175.510 -0.013 0.000 1.093 144 N CA 0.212 53.181 53.050 -0.135 0.000 0.699 144 N CB -0.639 37.798 38.487 -0.082 0.000 1.016 144 N HN 0.248 nan 8.380 nan 0.000 0.552 145 H N -0.270 118.700 119.070 -0.168 0.000 2.492 145 H HA 0.351 4.907 4.556 0.000 0.000 0.345 145 H C -0.212 174.979 175.328 -0.230 0.000 1.136 145 H CA -0.422 55.504 56.048 -0.204 0.000 1.202 145 H CB 1.722 31.394 29.762 -0.149 0.000 1.524 145 H HN -0.004 nan 8.280 nan 0.000 0.506 146 S N 4.941 120.528 115.700 -0.189 0.000 2.531 146 S HA 0.171 4.641 4.470 0.000 0.000 0.279 146 S C -2.331 172.275 174.600 0.011 0.000 1.305 146 S CA -0.982 57.139 58.200 -0.132 0.000 1.058 146 S CB 0.425 63.490 63.200 -0.224 0.000 0.899 146 S HN 0.430 nan 8.310 nan 0.000 0.493 147 P HA 0.367 nan 4.420 nan 0.000 0.292 147 P C -1.000 176.509 177.300 0.348 0.000 1.326 147 P CA -0.392 62.735 63.100 0.044 0.000 0.787 147 P CB 0.443 31.936 31.700 -0.346 0.000 0.903 148 I N 4.180 125.063 120.570 0.522 0.000 2.441 148 I HA 0.351 4.521 4.170 0.000 0.000 0.295 148 I C 0.314 176.715 176.117 0.473 0.000 0.994 148 I CA -1.095 60.484 61.300 0.464 0.000 1.144 148 I CB 2.091 40.319 38.000 0.379 0.000 1.314 148 I HN 0.074 nan 8.210 nan 0.000 0.445 149 V N 5.620 125.754 119.914 0.366 0.000 2.483 149 V HA 0.796 4.916 4.120 0.000 0.000 0.295 149 V C -0.041 176.163 176.094 0.183 0.000 1.035 149 V CA -0.407 62.003 62.300 0.184 0.000 0.896 149 V CB 1.715 33.632 31.823 0.157 0.000 0.986 149 V HN 0.897 nan 8.190 nan 0.000 0.447 150 A N 7.602 130.453 122.820 0.050 0.000 2.285 150 A HA 0.778 5.098 4.320 0.000 0.000 0.310 150 A C -0.746 176.758 177.584 -0.133 0.000 1.266 150 A CA -0.465 51.500 52.037 -0.119 0.000 0.832 150 A CB 0.425 19.358 19.000 -0.112 0.000 1.163 150 A HN 0.768 nan 8.150 nan 0.000 0.499 151 I N 2.831 123.328 120.570 -0.122 0.000 2.321 151 I HA 0.326 4.496 4.170 0.000 0.000 0.291 151 I C -0.453 175.601 176.117 -0.105 0.000 0.998 151 I CA -0.514 60.748 61.300 -0.063 0.000 1.227 151 I CB 1.884 39.902 38.000 0.031 0.000 1.368 151 I HN 0.306 nan 8.210 nan 0.000 0.466 152 V N 5.894 125.756 119.914 -0.087 0.000 2.347 152 V HA 0.204 4.324 4.120 0.000 0.000 0.280 152 V C 0.086 176.160 176.094 -0.034 0.000 1.021 152 V CA -0.762 61.490 62.300 -0.079 0.000 0.847 152 V CB 1.264 33.035 31.823 -0.086 0.000 0.990 152 V HN 0.779 nan 8.190 nan 0.000 0.444 153 D N 5.522 125.907 120.400 -0.025 0.000 2.393 153 D HA 0.021 4.661 4.640 0.000 0.000 0.246 153 D C 1.312 177.614 176.300 0.004 0.000 1.275 153 D CA -0.587 53.411 54.000 -0.004 0.000 0.979 153 D CB 0.743 41.542 40.800 -0.002 0.000 1.101 153 D HN 0.558 nan 8.370 nan 0.000 0.505 154 R N -1.178 119.329 120.500 0.012 0.000 2.357 154 R HA -0.068 4.272 4.340 0.000 0.000 0.202 154 R C 1.021 177.324 176.300 0.005 0.000 1.047 154 R CA 1.408 57.519 56.100 0.018 0.000 1.034 154 R CB -0.744 29.565 30.300 0.015 0.000 0.875 154 R HN 0.554 nan 8.270 nan 0.000 0.473 155 T N -5.007 109.545 114.554 -0.004 0.000 3.010 155 T HA 0.318 4.668 4.350 0.000 0.000 0.257 155 T C 1.251 175.940 174.700 -0.020 0.000 1.020 155 T CA 0.248 62.340 62.100 -0.013 0.000 0.938 155 T CB 0.903 69.763 68.868 -0.014 0.000 1.049 155 T HN 0.379 nan 8.240 nan 0.000 0.522 156 G N 1.498 110.287 108.800 -0.020 0.000 2.159 156 G HA2 -0.156 3.804 3.960 0.000 0.000 0.227 156 G HA3 -0.156 3.804 3.960 0.000 0.000 0.227 156 G C -0.126 174.756 174.900 -0.030 0.000 0.986 156 G CA -0.167 44.917 45.100 -0.026 0.000 0.651 156 G HN 0.608 nan 8.290 nan 0.000 0.523 157 L N 1.170 122.375 121.223 -0.030 0.000 2.410 157 L HA 0.471 4.811 4.340 0.000 0.000 0.273 157 L C 0.838 177.668 176.870 -0.067 0.000 1.144 157 L CA -0.170 54.649 54.840 -0.035 0.000 0.863 157 L CB 0.710 42.755 42.059 -0.023 0.000 1.140 157 L HN 0.099 nan 8.230 nan 0.000 0.463 158 I N 2.797 123.308 120.570 -0.099 0.000 2.359 158 I HA 0.348 4.518 4.170 0.000 0.000 0.294 158 I C -0.127 175.839 176.117 -0.251 0.000 0.987 158 I CA -0.149 61.024 61.300 -0.212 0.000 1.225 158 I CB 1.798 39.648 38.000 -0.251 0.000 1.366 158 I HN 0.544 nan 8.210 nan 0.000 0.466 159 T N 4.859 119.221 114.554 -0.320 0.000 2.881 159 T HA 0.512 4.862 4.350 0.000 0.000 0.290 159 T C -1.025 173.429 174.700 -0.411 0.000 1.000 159 T CA -0.592 61.340 62.100 -0.280 0.000 0.978 159 T CB 0.940 69.751 68.868 -0.095 0.000 0.997 159 T HN 0.156 nan 8.240 nan 0.000 0.443 160 Y N 1.547 121.682 120.300 -0.275 0.000 2.377 160 Y HA 0.655 5.205 4.550 0.000 0.000 0.339 160 Y C -0.550 175.057 175.900 -0.489 0.000 1.011 160 Y CA -0.939 57.028 58.100 -0.222 0.000 1.093 160 Y CB 1.257 39.648 38.460 -0.115 0.000 1.201 160 Y HN 0.584 nan 8.280 nan 0.000 0.455 161 Y N 0.112 120.546 120.300 0.222 0.000 2.512 161 Y HA 0.331 4.881 4.550 0.000 0.000 0.348 161 Y C -0.252 175.765 175.900 0.194 0.000 0.990 161 Y CA -1.467 56.735 58.100 0.171 0.000 1.033 161 Y CB 1.905 40.440 38.460 0.125 0.000 1.259 161 Y HN 0.527 nan 8.280 nan 0.000 0.461 162 E N 1.477 121.871 120.200 0.323 0.000 2.301 162 E HA 0.733 5.083 4.350 0.000 0.000 0.275 162 E C -1.224 175.529 176.600 0.254 0.000 1.030 162 E CA -0.623 55.939 56.400 0.270 0.000 0.852 162 E CB 0.830 30.653 29.700 0.205 0.000 1.060 162 E HN 0.707 nan 8.360 nan 0.000 0.401 163 A N 5.400 128.365 122.820 0.242 0.000 2.605 163 A HA 0.406 4.726 4.320 0.000 0.000 0.293 163 A C -0.874 176.785 177.584 0.125 0.000 1.216 163 A CA -0.654 51.503 52.037 0.200 0.000 0.742 163 A CB 0.644 19.812 19.000 0.279 0.000 1.170 163 A HN 0.649 nan 8.150 nan 0.000 0.443 164 R N 1.356 121.899 120.500 0.073 0.000 2.338 164 R HA 0.656 4.996 4.340 0.000 0.000 0.317 164 R C -0.075 176.229 176.300 0.007 0.000 0.968 164 R CA -0.303 55.808 56.100 0.018 0.000 0.849 164 R CB 2.108 32.420 30.300 0.020 0.000 1.128 164 R HN 0.734 nan 8.270 nan 0.000 0.448 165 A N 3.170 125.976 122.820 -0.024 0.000 2.274 165 A HA 0.578 4.898 4.320 0.000 0.000 0.309 165 A C -0.145 177.427 177.584 -0.021 0.000 1.226 165 A CA -0.532 51.495 52.037 -0.016 0.000 0.853 165 A CB 0.628 19.609 19.000 -0.032 0.000 1.146 165 A HN 0.555 nan 8.150 nan 0.000 0.518 166 V N 0.348 120.257 119.914 -0.009 0.000 3.114 166 V HA 0.675 4.795 4.120 0.000 0.000 0.308 166 V C 0.645 176.735 176.094 -0.007 0.000 1.168 166 V CA -0.876 61.418 62.300 -0.011 0.000 1.015 166 V CB 1.787 33.607 31.823 -0.005 0.000 1.050 166 V HN 0.742 nan 8.190 nan 0.000 0.433 167 R N 1.027 121.522 120.500 -0.008 0.000 2.119 167 R HA 0.334 4.674 4.340 0.000 0.000 0.222 167 R C 0.908 177.206 176.300 -0.002 0.000 1.088 167 R CA 1.355 57.452 56.100 -0.006 0.000 0.984 167 R CB -0.118 30.177 30.300 -0.008 0.000 0.884 167 R HN 0.971 nan 8.270 nan 0.000 0.447 168 S N -0.583 115.115 115.700 -0.002 0.000 2.547 168 S HA 0.461 4.931 4.470 0.000 0.000 0.281 168 S C -0.254 174.347 174.600 0.003 0.000 1.118 168 S CA -0.818 57.382 58.200 0.000 0.000 0.947 168 S CB 0.823 64.023 63.200 -0.001 0.000 1.053 168 S HN 0.107 nan 8.310 nan 0.000 0.482 169 I N 4.445 125.017 120.570 0.005 0.000 2.880 169 I HA 0.117 4.287 4.170 0.000 0.000 0.296 169 I C 0.574 176.695 176.117 0.007 0.000 1.220 169 I CA 0.991 62.295 61.300 0.008 0.000 1.435 169 I CB 0.133 38.139 38.000 0.009 0.000 1.339 169 I HN 0.803 nan 8.210 nan 0.000 0.583 170 Q N 0.000 119.806 119.800 0.010 0.000 2.315 170 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 170 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 170 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 170 Q HN 0.000 nan 8.270 nan 0.000 0.481