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 3kay_1_A DATA FIRST_RESID 35 DATA SEQUENCE SEFTQLSQSI AEFHTYQLGN GRCSSLLAQR IHAPPETVWS VVRRFDRPQI DATA SEQUENCE YKHFIKSCNV SEDFEMRVGC TRDVNVISGL PANTSRERLD LLDDDRRVTG DATA SEQUENCE FSITGGEHRL RNYKSVTTVH RFEXXXXXXR IWTVVLESYV VDVPEGNSEE DATA SEQUENCE DTRLFADTVI RLNLQKLASI TEAMNR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.563 174.600 -0.061 0.000 1.055 35 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 35 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 36 E N 0.933 121.050 120.200 -0.139 0.000 2.150 36 E HA 0.001 4.352 4.350 0.002 0.000 0.193 36 E C 1.630 178.004 176.600 -0.377 0.000 0.985 36 E CA 1.000 57.181 56.400 -0.364 0.000 0.814 36 E CB -0.509 28.802 29.700 -0.649 0.000 0.752 36 E HN 0.604 nan 8.360 nan 0.000 0.466 37 F N 1.761 121.622 119.950 -0.149 0.000 2.293 37 F HA -0.025 4.503 4.527 0.003 0.000 0.297 37 F C 2.415 178.207 175.800 -0.012 0.000 1.089 37 F CA 1.354 59.359 58.000 0.007 0.000 1.377 37 F CB 0.166 39.218 39.000 0.087 0.000 1.051 37 F HN -0.006 nan 8.300 nan 0.000 0.511 38 T N -0.672 113.972 114.554 0.149 0.000 2.746 38 T HA -0.230 4.122 4.350 0.002 0.000 0.267 38 T C 2.029 176.750 174.700 0.035 0.000 1.039 38 T CA 1.209 63.356 62.100 0.078 0.000 1.142 38 T CB -0.268 68.626 68.868 0.043 0.000 0.866 38 T HN 0.170 nan 8.240 nan 0.000 0.444 39 Q N 0.720 120.514 119.800 -0.010 0.000 2.124 39 Q HA -0.062 4.279 4.340 0.002 0.000 0.202 39 Q C 2.307 178.281 176.000 -0.043 0.000 0.977 39 Q CA 1.270 57.061 55.803 -0.019 0.000 0.850 39 Q CB -0.498 28.212 28.738 -0.047 0.000 0.901 39 Q HN 0.540 nan 8.270 nan 0.000 0.429 40 L N 0.215 121.359 121.223 -0.132 0.000 2.044 40 L HA -0.114 4.228 4.340 0.002 0.000 0.205 40 L C 2.319 179.151 176.870 -0.063 0.000 1.075 40 L CA 1.500 56.165 54.840 -0.291 0.000 0.747 40 L CB -0.324 41.574 42.059 -0.268 0.000 0.903 40 L HN 0.052 nan 8.230 nan 0.000 0.435 41 S N -0.441 115.292 115.700 0.055 0.000 2.368 41 S HA -0.212 4.259 4.470 0.002 0.000 0.225 41 S C 1.827 176.466 174.600 0.064 0.000 1.030 41 S CA 1.478 59.731 58.200 0.089 0.000 0.999 41 S CB -0.267 63.000 63.200 0.111 0.000 0.844 41 S HN 0.535 nan 8.310 nan 0.000 0.459 42 Q N 0.803 120.634 119.800 0.051 0.000 2.124 42 Q HA -0.044 4.298 4.340 0.002 0.000 0.202 42 Q C 2.384 178.429 176.000 0.074 0.000 0.977 42 Q CA 1.390 57.217 55.803 0.039 0.000 0.850 42 Q CB -0.260 28.496 28.738 0.030 0.000 0.901 42 Q HN 0.398 nan 8.270 nan 0.000 0.429 43 S N 0.891 116.677 115.700 0.142 0.000 2.370 43 S HA -0.142 4.329 4.470 0.002 0.000 0.226 43 S C 1.943 176.726 174.600 0.306 0.000 1.033 43 S CA 0.973 59.362 58.200 0.315 0.000 1.011 43 S CB -0.213 63.218 63.200 0.386 0.000 0.852 43 S HN 0.282 nan 8.310 nan 0.000 0.457 44 I N 1.702 122.420 120.570 0.246 0.000 2.099 44 I HA -0.260 3.912 4.170 0.002 0.000 0.239 44 I C 2.780 178.948 176.117 0.084 0.000 1.066 44 I CA 1.222 62.675 61.300 0.255 0.000 1.324 44 I CB -0.658 37.452 38.000 0.183 0.000 1.037 44 I HN 0.277 nan 8.210 nan 0.000 0.401 45 A N 0.159 122.994 122.820 0.025 0.000 1.927 45 A HA -0.325 3.997 4.320 0.002 0.000 0.220 45 A C 2.298 179.785 177.584 -0.162 0.000 1.185 45 A CA 2.442 54.446 52.037 -0.055 0.000 0.639 45 A CB -0.754 18.219 19.000 -0.046 0.000 0.820 45 A HN 0.580 nan 8.150 nan 0.000 0.451 46 E N -2.186 117.876 120.200 -0.231 0.000 2.112 46 E HA -0.041 4.310 4.350 0.002 0.000 0.190 46 E C 1.190 177.327 176.600 -0.772 0.000 0.979 46 E CA 1.038 57.105 56.400 -0.554 0.000 0.814 46 E CB -0.024 29.200 29.700 -0.793 0.000 0.762 46 E HN 0.676 nan 8.360 nan 0.000 0.460 47 F N -1.995 117.780 119.950 -0.291 0.000 2.747 47 F HA 0.211 4.740 4.527 0.003 0.000 0.305 47 F C 1.445 176.884 175.800 -0.602 0.000 1.065 47 F CA -0.240 57.487 58.000 -0.456 0.000 1.230 47 F CB 0.623 39.294 39.000 -0.547 0.000 1.027 47 F HN 0.019 nan 8.300 nan 0.000 0.607 48 H N -0.343 118.719 119.070 -0.013 0.000 2.505 48 H HA 0.362 4.920 4.556 0.002 0.000 0.286 48 H C -0.267 174.954 175.328 -0.178 0.000 1.072 48 H CA 0.230 56.255 56.048 -0.037 0.000 1.141 48 H CB 0.084 29.920 29.762 0.123 0.000 1.550 48 H HN -0.053 nan 8.280 nan 0.000 0.547 49 T N 1.016 115.352 114.554 -0.363 0.000 2.807 49 T HA 0.483 4.835 4.350 0.002 0.000 0.279 49 T C -0.692 173.735 174.700 -0.456 0.000 0.993 49 T CA -0.388 61.572 62.100 -0.235 0.000 0.970 49 T CB 1.488 70.278 68.868 -0.130 0.000 0.950 49 T HN 0.054 nan 8.240 nan 0.000 0.441 50 Y N 0.788 121.076 120.300 -0.019 0.000 2.634 50 Y HA 0.445 4.996 4.550 0.002 0.000 0.340 50 Y C 0.199 176.082 175.900 -0.027 0.000 1.058 50 Y CA -1.329 56.752 58.100 -0.031 0.000 1.081 50 Y CB 1.710 40.141 38.460 -0.049 0.000 1.295 50 Y HN 0.464 nan 8.280 nan 0.000 0.487 51 Q N 1.706 121.609 119.800 0.173 0.000 2.706 51 Q HA 0.399 4.741 4.340 0.002 0.000 0.250 51 Q C -1.024 175.015 176.000 0.065 0.000 1.120 51 Q CA -0.424 55.427 55.803 0.080 0.000 0.972 51 Q CB 0.299 29.077 28.738 0.066 0.000 1.173 51 Q HN 0.394 nan 8.270 nan 0.000 0.522 52 L N 0.082 121.336 121.223 0.051 0.000 2.309 52 L HA 0.053 4.395 4.340 0.002 0.000 0.225 52 L C 1.459 178.343 176.870 0.024 0.000 1.209 52 L CA 1.375 56.234 54.840 0.032 0.000 0.822 52 L CB -0.171 41.903 42.059 0.025 0.000 1.148 52 L HN 0.631 nan 8.230 nan 0.000 0.591 53 G N -1.880 106.931 108.800 0.018 0.000 2.482 53 G HA2 0.078 4.039 3.960 0.002 0.000 0.184 53 G HA3 0.078 4.039 3.960 0.002 0.000 0.184 53 G C 0.178 175.086 174.900 0.014 0.000 1.331 53 G CA -0.272 44.837 45.100 0.015 0.000 0.668 53 G HN 0.519 nan 8.290 nan 0.000 0.631 54 N N 1.103 119.811 118.700 0.014 0.000 2.458 54 N HA 0.353 5.095 4.740 0.002 0.000 0.258 54 N C 1.152 176.672 175.510 0.017 0.000 1.219 54 N CA 0.915 53.974 53.050 0.015 0.000 0.902 54 N CB 0.475 38.970 38.487 0.014 0.000 1.076 54 N HN 0.657 nan 8.380 nan 0.000 0.455 55 G N 1.532 110.344 108.800 0.019 0.000 2.148 55 G HA2 -0.277 3.685 3.960 0.002 0.000 0.254 55 G HA3 -0.277 3.685 3.960 0.002 0.000 0.254 55 G C 0.159 175.074 174.900 0.026 0.000 0.981 55 G CA 0.219 45.333 45.100 0.022 0.000 0.670 55 G HN 0.652 nan 8.290 nan 0.000 0.528 56 R N -0.924 119.589 120.500 0.022 0.000 2.643 56 R HA 0.715 5.057 4.340 0.002 0.000 0.269 56 R C -0.304 176.000 176.300 0.007 0.000 1.037 56 R CA 0.214 56.324 56.100 0.017 0.000 0.894 56 R CB 1.729 32.035 30.300 0.010 0.000 1.238 56 R HN 1.085 nan 8.270 nan 0.000 0.459 57 C N 0.317 119.614 119.300 -0.004 0.000 3.285 57 C HA 0.953 5.414 4.460 0.002 0.000 0.325 57 C C -1.104 173.807 174.990 -0.131 0.000 1.304 57 C CA -0.376 58.625 59.018 -0.029 0.000 1.319 57 C CB 1.384 29.143 27.740 0.031 0.000 1.640 57 C HN 0.989 nan 8.230 nan 0.000 0.477 58 S N 1.138 116.688 115.700 -0.250 0.000 2.671 58 S HA 0.926 5.398 4.470 0.002 0.000 0.277 58 S C -0.898 173.363 174.600 -0.565 0.000 1.165 58 S CA -0.022 57.816 58.200 -0.604 0.000 0.822 58 S CB 1.584 64.385 63.200 -0.664 0.000 1.150 58 S HN 2.478 nan 8.310 nan 0.000 0.479 59 S N 0.058 115.259 115.700 -0.831 0.000 2.578 59 S HA 0.614 5.085 4.470 0.002 0.000 0.272 59 S C -2.274 172.147 174.600 -0.298 0.000 1.145 59 S CA -0.796 57.134 58.200 -0.450 0.000 0.835 59 S CB 1.381 64.385 63.200 -0.326 0.000 1.104 59 S HN 1.048 nan 8.310 nan 0.000 0.458 60 L N 3.831 125.005 121.223 -0.082 0.000 2.385 60 L HA 0.745 5.087 4.340 0.002 0.000 0.273 60 L C -2.072 174.806 176.870 0.014 0.000 0.990 60 L CA -0.710 54.122 54.840 -0.014 0.000 0.821 60 L CB 1.378 43.440 42.059 0.006 0.000 1.279 60 L HN 0.765 nan 8.230 nan 0.000 0.412 61 L N 3.898 125.139 121.223 0.029 0.000 2.350 61 L HA 0.907 5.248 4.340 0.002 0.000 0.260 61 L C -0.410 176.471 176.870 0.017 0.000 1.015 61 L CA -0.247 54.617 54.840 0.040 0.000 0.821 61 L CB 1.924 44.031 42.059 0.080 0.000 1.370 61 L HN 0.696 nan 8.230 nan 0.000 0.416 62 A N 1.243 124.074 122.820 0.018 0.000 2.454 62 A HA 0.903 5.224 4.320 0.002 0.000 0.302 62 A C -1.454 176.133 177.584 0.005 0.000 1.079 62 A CA -0.489 51.555 52.037 0.010 0.000 0.731 62 A CB 1.965 20.966 19.000 0.003 0.000 1.299 62 A HN 0.566 nan 8.150 nan 0.000 0.413 63 Q N 1.202 121.001 119.800 -0.002 0.000 2.269 63 Q HA 0.374 4.715 4.340 0.002 0.000 0.263 63 Q C -0.953 175.013 176.000 -0.055 0.000 0.983 63 Q CA -0.428 55.357 55.803 -0.031 0.000 0.777 63 Q CB 1.104 29.830 28.738 -0.019 0.000 1.273 63 Q HN 0.778 nan 8.270 nan 0.000 0.440 64 R N 4.263 124.703 120.500 -0.100 0.000 2.340 64 R HA 0.493 4.834 4.340 0.002 0.000 0.300 64 R C -0.522 175.639 176.300 -0.231 0.000 1.069 64 R CA -0.149 55.867 56.100 -0.140 0.000 0.984 64 R CB 0.460 30.666 30.300 -0.158 0.000 1.003 64 R HN 0.610 nan 8.270 nan 0.000 0.459 65 I N 3.345 123.809 120.570 -0.178 0.000 2.439 65 I HA 0.179 4.351 4.170 0.002 0.000 0.285 65 I C -0.035 175.994 176.117 -0.146 0.000 1.021 65 I CA -0.882 60.296 61.300 -0.203 0.000 1.091 65 I CB 1.815 39.756 38.000 -0.097 0.000 1.242 65 I HN 0.625 nan 8.210 nan 0.000 0.439 66 H N 6.261 125.095 119.070 -0.393 0.000 3.216 66 H HA 0.528 5.085 4.556 0.002 0.000 0.263 66 H C 0.103 175.393 175.328 -0.062 0.000 1.601 66 H CA -0.461 55.362 56.048 -0.375 0.000 1.509 66 H CB 0.218 29.732 29.762 -0.413 0.000 1.759 66 H HN 0.719 nan 8.280 nan 0.000 0.533 67 A N 3.660 126.566 122.820 0.143 0.000 2.586 67 A HA 0.368 4.689 4.320 0.002 0.000 0.291 67 A C -2.898 174.769 177.584 0.138 0.000 1.062 67 A CA -1.602 50.507 52.037 0.121 0.000 0.666 67 A CB 1.275 20.309 19.000 0.056 0.000 1.281 67 A HN 0.208 nan 8.150 nan 0.000 0.421 68 P HA 0.246 nan 4.420 nan 0.000 0.275 68 P C -2.141 175.215 177.300 0.095 0.000 1.227 68 P CA -1.080 62.083 63.100 0.105 0.000 0.781 68 P CB 0.774 32.522 31.700 0.080 0.000 0.906 69 P HA -0.148 nan 4.420 nan 0.000 0.220 69 P C 1.075 178.446 177.300 0.119 0.000 1.148 69 P CA 1.400 64.557 63.100 0.095 0.000 0.803 69 P CB 0.167 31.907 31.700 0.068 0.000 0.782 70 E N -0.253 120.007 120.200 0.100 0.000 2.085 70 E HA -0.129 4.222 4.350 0.002 0.000 0.194 70 E C 2.078 178.758 176.600 0.132 0.000 0.994 70 E CA 1.992 58.467 56.400 0.124 0.000 0.801 70 E CB -1.247 28.502 29.700 0.083 0.000 0.743 70 E HN 0.271 nan 8.360 nan 0.000 0.453 71 T N -0.010 114.596 114.554 0.086 0.000 2.770 71 T HA -0.075 4.276 4.350 0.002 0.000 0.263 71 T C 2.054 176.770 174.700 0.028 0.000 1.039 71 T CA 1.025 63.155 62.100 0.050 0.000 1.142 71 T CB -0.319 68.570 68.868 0.035 0.000 0.868 71 T HN -0.043 nan 8.240 nan 0.000 0.435 72 V N 1.104 121.041 119.914 0.038 0.000 2.287 72 V HA -0.180 3.941 4.120 0.002 0.000 0.248 72 V C 2.070 178.174 176.094 0.018 0.000 1.053 72 V CA 1.533 63.831 62.300 -0.003 0.000 1.027 72 V CB -0.696 31.133 31.823 0.010 0.000 0.646 72 V HN 0.690 nan 8.190 nan 0.000 0.447 73 W N 1.361 122.621 121.300 -0.065 0.000 2.374 73 W HA -0.221 4.440 4.660 0.002 0.000 0.288 73 W C 2.571 179.068 176.519 -0.036 0.000 1.218 73 W CA 1.815 59.126 57.345 -0.057 0.000 1.245 73 W CB -0.113 29.319 29.460 -0.046 0.000 1.126 73 W HN 0.524 nan 8.180 nan 0.000 0.545 74 S N -0.135 115.482 115.700 -0.138 0.000 2.428 74 S HA -0.132 4.340 4.470 0.002 0.000 0.230 74 S C 1.678 176.143 174.600 -0.225 0.000 1.014 74 S CA 1.182 59.255 58.200 -0.211 0.000 0.957 74 S CB -0.519 62.648 63.200 -0.055 0.000 0.784 74 S HN 0.059 nan 8.310 nan 0.000 0.499 75 V N 1.594 121.391 119.914 -0.196 0.000 2.273 75 V HA -0.067 4.054 4.120 0.002 0.000 0.242 75 V C 2.656 178.610 176.094 -0.233 0.000 1.035 75 V CA 1.467 63.658 62.300 -0.181 0.000 1.013 75 V CB -0.661 31.048 31.823 -0.189 0.000 0.652 75 V HN 0.444 nan 8.190 nan 0.000 0.452 76 V N 1.783 121.495 119.914 -0.337 0.000 2.392 76 V HA -0.286 3.835 4.120 0.002 0.000 0.249 76 V C 2.583 178.470 176.094 -0.344 0.000 1.059 76 V CA 2.504 64.627 62.300 -0.296 0.000 1.051 76 V CB -1.086 30.610 31.823 -0.212 0.000 0.658 76 V HN 0.715 nan 8.190 nan 0.000 0.455 77 R N 0.390 120.464 120.500 -0.711 0.000 2.235 77 R HA -0.029 4.313 4.340 0.002 0.000 0.213 77 R C 1.130 177.282 176.300 -0.246 0.000 1.059 77 R CA 0.400 56.056 56.100 -0.740 0.000 0.997 77 R CB -0.286 29.322 30.300 -1.153 0.000 0.884 77 R HN 0.258 nan 8.270 nan 0.000 0.462 78 R N 1.743 122.144 120.500 -0.164 0.000 3.206 78 R HA -0.032 4.309 4.340 0.002 0.000 0.209 78 R C 0.187 176.502 176.300 0.026 0.000 1.632 78 R CA -0.079 55.998 56.100 -0.039 0.000 1.234 78 R CB -0.397 29.869 30.300 -0.057 0.000 1.270 78 R HN 0.274 nan 8.270 nan 0.000 0.665 79 F N 2.649 122.580 119.950 -0.032 0.000 2.269 79 F HA -0.205 4.324 4.527 0.002 0.000 0.301 79 F C 1.817 177.559 175.800 -0.098 0.000 1.082 79 F CA 1.816 59.802 58.000 -0.024 0.000 1.360 79 F CB 0.246 39.298 39.000 0.087 0.000 1.041 79 F HN 0.413 nan 8.300 nan 0.000 0.512 80 D N 0.552 120.898 120.400 -0.091 0.000 2.355 80 D HA -0.120 4.521 4.640 0.002 0.000 0.218 80 D C 0.090 176.195 176.300 -0.324 0.000 1.004 80 D CA 0.260 54.033 54.000 -0.377 0.000 0.880 80 D CB -0.396 40.103 40.800 -0.502 0.000 0.911 80 D HN 0.489 nan 8.370 nan 0.000 0.528 81 R N 0.093 120.446 120.500 -0.245 0.000 2.684 81 R HA 0.286 4.628 4.340 0.002 0.000 0.252 81 R C -2.438 173.738 176.300 -0.206 0.000 1.628 81 R CA -1.073 54.899 56.100 -0.214 0.000 1.622 81 R CB 0.597 30.809 30.300 -0.146 0.000 1.418 81 R HN -0.131 nan 8.270 nan 0.000 0.697 82 P HA -0.223 nan 4.420 nan 0.000 0.219 82 P C 0.809 177.852 177.300 -0.428 0.000 1.150 82 P CA 1.188 64.060 63.100 -0.379 0.000 0.814 82 P CB 0.339 31.765 31.700 -0.457 0.000 0.787 83 Q N 0.000 119.611 119.800 -0.315 0.000 2.315 83 Q HA -0.203 4.138 4.340 0.002 0.000 0.213 83 Q C 2.152 178.019 176.000 -0.221 0.000 0.994 83 Q CA 1.373 57.021 55.803 -0.258 0.000 0.906 83 Q CB -1.376 27.246 28.738 -0.193 0.000 0.918 83 Q HN 0.293 nan 8.270 nan 0.000 0.427 84 I N 0.028 120.505 120.570 -0.155 0.000 2.226 84 I HA -0.255 3.917 4.170 0.002 0.000 0.245 84 I C 2.035 178.145 176.117 -0.011 0.000 1.100 84 I CA 1.819 63.090 61.300 -0.048 0.000 1.374 84 I CB -0.187 37.838 38.000 0.042 0.000 1.057 84 I HN 0.411 nan 8.210 nan 0.000 0.413 85 Y N -0.738 119.458 120.300 -0.175 0.000 2.499 85 Y HA 0.458 5.010 4.550 0.003 0.000 0.253 85 Y C 0.511 176.244 175.900 -0.279 0.000 1.105 85 Y CA -0.968 57.012 58.100 -0.201 0.000 1.240 85 Y CB -0.205 38.176 38.460 -0.132 0.000 1.289 85 Y HN -0.234 nan 8.280 nan 0.000 0.534 86 K N 1.351 121.272 120.400 -0.799 0.000 2.118 86 K HA 0.328 4.650 4.320 0.002 0.000 0.267 86 K C -1.205 175.112 176.600 -0.472 0.000 0.991 86 K CA -0.671 55.246 56.287 -0.615 0.000 0.916 86 K CB 0.875 33.018 32.500 -0.595 0.000 1.041 86 K HN 0.256 nan 8.250 nan 0.000 0.455 87 H N 0.435 119.402 119.070 -0.171 0.000 2.496 87 H HA 0.284 4.842 4.556 0.002 0.000 0.342 87 H C -0.508 174.768 175.328 -0.086 0.000 1.170 87 H CA -0.213 55.691 56.048 -0.239 0.000 1.274 87 H CB 0.505 30.057 29.762 -0.349 0.000 1.538 87 H HN 0.605 nan 8.280 nan 0.000 0.542 88 F N -1.124 118.849 119.950 0.039 0.000 2.844 88 F HA -0.204 4.324 4.527 0.003 0.000 0.288 88 F C -0.581 175.185 175.800 -0.056 0.000 0.732 88 F CA -0.011 57.982 58.000 -0.010 0.000 1.378 88 F CB -1.720 37.276 39.000 -0.007 0.000 1.597 88 F HN 0.315 nan 8.300 nan 0.000 0.376 89 I N 0.903 121.477 120.570 0.008 0.000 2.339 89 I HA 0.164 4.335 4.170 0.002 0.000 0.290 89 I C 1.242 177.325 176.117 -0.057 0.000 0.994 89 I CA -0.399 60.872 61.300 -0.047 0.000 1.191 89 I CB 1.639 39.563 38.000 -0.127 0.000 1.343 89 I HN 0.098 nan 8.210 nan 0.000 0.458 90 K N 4.381 124.758 120.400 -0.039 0.000 2.116 90 K HA 0.032 4.353 4.320 0.002 0.000 0.203 90 K C 0.369 176.932 176.600 -0.062 0.000 1.052 90 K CA 0.867 57.129 56.287 -0.040 0.000 0.952 90 K CB 0.380 32.868 32.500 -0.021 0.000 0.729 90 K HN 0.751 nan 8.250 nan 0.000 0.446 91 S N -1.648 114.006 115.700 -0.077 0.000 2.578 91 S HA 0.310 4.781 4.470 0.002 0.000 0.272 91 S C -1.612 172.916 174.600 -0.120 0.000 1.145 91 S CA -1.163 56.981 58.200 -0.093 0.000 0.835 91 S CB 1.444 64.599 63.200 -0.074 0.000 1.104 91 S HN 0.152 nan 8.310 nan 0.000 0.458 92 C N 2.716 121.929 119.300 -0.144 0.000 2.446 92 C HA 0.726 5.187 4.460 0.002 0.000 0.329 92 C C -1.349 173.535 174.990 -0.177 0.000 1.166 92 C CA -0.344 58.563 59.018 -0.184 0.000 1.341 92 C CB 0.023 27.613 27.740 -0.249 0.000 1.970 92 C HN 0.865 nan 8.230 nan 0.000 0.452 93 N N 3.632 122.239 118.700 -0.155 0.000 2.362 93 N HA 0.634 5.375 4.740 0.002 0.000 0.298 93 N C -0.182 175.234 175.510 -0.156 0.000 1.048 93 N CA -0.188 52.781 53.050 -0.135 0.000 0.858 93 N CB 2.220 40.658 38.487 -0.082 0.000 1.218 93 N HN 0.693 nan 8.380 nan 0.000 0.488 94 V N -1.217 118.585 119.914 -0.186 0.000 3.234 94 V HA 0.578 4.700 4.120 0.002 0.000 0.317 94 V C 0.854 176.941 176.094 -0.011 0.000 1.147 94 V CA -0.933 61.263 62.300 -0.174 0.000 1.037 94 V CB 1.314 32.783 31.823 -0.590 0.000 1.148 94 V HN 0.571 nan 8.190 nan 0.000 0.455 95 S N -0.320 115.461 115.700 0.134 0.000 2.573 95 S HA 0.078 4.549 4.470 0.002 0.000 0.277 95 S C 1.094 175.772 174.600 0.130 0.000 1.346 95 S CA 0.024 58.311 58.200 0.145 0.000 1.034 95 S CB 0.491 63.808 63.200 0.194 0.000 0.879 95 S HN 0.925 nan 8.310 nan 0.000 0.528 96 E N 1.316 121.568 120.200 0.086 0.000 2.204 96 E HA -0.125 4.227 4.350 0.002 0.000 0.195 96 E C 0.129 176.783 176.600 0.090 0.000 0.990 96 E CA 1.006 57.447 56.400 0.067 0.000 0.821 96 E CB -0.207 29.519 29.700 0.043 0.000 0.750 96 E HN 0.769 nan 8.360 nan 0.000 0.477 97 D N -0.677 119.785 120.400 0.105 0.000 3.088 97 D HA 0.014 4.655 4.640 0.002 0.000 0.310 97 D C -0.331 176.046 176.300 0.128 0.000 1.351 97 D CA -0.688 53.367 54.000 0.092 0.000 0.921 97 D CB -1.154 39.677 40.800 0.051 0.000 1.045 97 D HN -0.150 nan 8.370 nan 0.000 0.504 98 F N 2.012 121.974 119.950 0.020 0.000 2.541 98 F HA 0.199 4.727 4.527 0.002 0.000 0.378 98 F C 0.276 176.092 175.800 0.027 0.000 1.068 98 F CA -0.542 57.476 58.000 0.030 0.000 1.199 98 F CB 0.508 39.530 39.000 0.036 0.000 1.091 98 F HN -0.013 nan 8.300 nan 0.000 0.555 99 E N 5.271 125.055 120.200 -0.693 0.000 2.283 99 E HA 0.407 4.759 4.350 0.002 0.000 0.271 99 E C -0.725 175.212 176.600 -1.106 0.000 1.031 99 E CA -0.712 55.320 56.400 -0.613 0.000 0.868 99 E CB 0.997 30.482 29.700 -0.359 0.000 1.094 99 E HN 0.550 nan 8.360 nan 0.000 0.401 100 M N 2.666 121.928 119.600 -0.562 0.000 2.236 100 M HA 0.268 4.749 4.480 0.002 0.000 0.228 100 M C -1.581 174.593 176.300 -0.209 0.000 0.906 100 M CA -0.237 54.833 55.300 -0.383 0.000 0.761 100 M CB 0.005 32.535 32.600 -0.117 0.000 1.439 100 M HN 0.610 nan 8.290 nan 0.000 0.394 101 R N 1.564 121.924 120.500 -0.233 0.000 2.710 101 R HA 0.664 5.005 4.340 0.002 0.000 0.270 101 R C -1.555 174.654 176.300 -0.152 0.000 1.021 101 R CA -1.055 54.959 56.100 -0.144 0.000 0.889 101 R CB 0.784 31.013 30.300 -0.118 0.000 1.243 101 R HN 0.085 nan 8.270 nan 0.000 0.464 102 V N 1.614 121.469 119.914 -0.098 0.000 2.681 102 V HA 0.147 4.268 4.120 0.002 0.000 0.306 102 V C 1.545 177.588 176.094 -0.085 0.000 1.077 102 V CA 2.291 64.539 62.300 -0.087 0.000 1.224 102 V CB 0.505 32.309 31.823 -0.032 0.000 0.879 102 V HN 1.152 nan 8.190 nan 0.000 0.494 103 G N 3.034 111.782 108.800 -0.087 0.000 2.238 103 G HA2 -0.225 3.737 3.960 0.002 0.000 0.217 103 G HA3 -0.225 3.737 3.960 0.002 0.000 0.217 103 G C 0.411 175.284 174.900 -0.045 0.000 0.996 103 G CA -0.150 44.922 45.100 -0.048 0.000 0.632 103 G HN 0.839 nan 8.290 nan 0.000 0.503 104 C N 1.432 120.662 119.300 -0.116 0.000 2.641 104 C HA 0.550 5.011 4.460 0.002 0.000 0.412 104 C C 1.281 176.357 174.990 0.142 0.000 1.312 104 C CA 1.223 60.228 59.018 -0.021 0.000 1.838 104 C CB 0.574 28.258 27.740 -0.093 0.000 2.682 104 C HN 0.621 nan 8.230 nan 0.000 0.627 105 T N 2.013 116.768 114.554 0.335 0.000 2.942 105 T HA 0.758 5.110 4.350 0.002 0.000 0.289 105 T C -0.711 174.263 174.700 0.456 0.000 1.044 105 T CA -0.714 61.608 62.100 0.369 0.000 1.023 105 T CB 0.756 69.753 68.868 0.215 0.000 1.123 105 T HN 0.905 nan 8.240 nan 0.000 0.512 106 R N 1.565 122.223 120.500 0.263 0.000 2.604 106 R HA 0.535 4.876 4.340 0.002 0.000 0.270 106 R C -1.991 174.281 176.300 -0.046 0.000 1.052 106 R CA -0.921 55.178 56.100 -0.001 0.000 0.902 106 R CB 1.179 31.286 30.300 -0.323 0.000 1.233 106 R HN 0.368 nan 8.270 nan 0.000 0.455 107 D N 2.588 122.944 120.400 -0.073 0.000 2.329 107 D HA 0.281 4.923 4.640 0.002 0.000 0.232 107 D C -0.483 175.751 176.300 -0.109 0.000 1.088 107 D CA -0.364 53.599 54.000 -0.061 0.000 0.835 107 D CB 2.238 43.017 40.800 -0.035 0.000 1.078 107 D HN 0.258 nan 8.370 nan 0.000 0.495 108 V N 3.291 123.141 119.914 -0.107 0.000 2.370 108 V HA 0.211 4.332 4.120 0.002 0.000 0.279 108 V C 0.174 176.223 176.094 -0.075 0.000 1.029 108 V CA -0.910 61.316 62.300 -0.124 0.000 0.870 108 V CB 1.171 32.899 31.823 -0.157 0.000 0.984 108 V HN 0.321 nan 8.190 nan 0.000 0.451 109 N N 3.361 122.020 118.700 -0.068 0.000 2.406 109 N HA 0.328 5.070 4.740 0.002 0.000 0.251 109 N C -0.518 174.976 175.510 -0.027 0.000 1.069 109 N CA 0.036 53.062 53.050 -0.039 0.000 0.947 109 N CB 1.569 40.033 38.487 -0.037 0.000 1.111 109 N HN 0.507 nan 8.380 nan 0.000 0.497 110 V N 3.884 123.793 119.914 -0.009 0.000 2.567 110 V HA 0.348 4.470 4.120 0.002 0.000 0.289 110 V C 0.060 176.182 176.094 0.047 0.000 1.049 110 V CA -0.692 61.617 62.300 0.016 0.000 0.969 110 V CB 0.772 32.598 31.823 0.004 0.000 0.995 110 V HN 0.563 nan 8.190 nan 0.000 0.471 111 I N 7.031 127.666 120.570 0.109 0.000 2.256 111 I HA 0.247 4.419 4.170 0.002 0.000 0.294 111 I C 0.574 176.779 176.117 0.147 0.000 1.127 111 I CA 0.286 61.675 61.300 0.148 0.000 1.247 111 I CB 0.370 38.503 38.000 0.221 0.000 1.460 111 I HN 0.752 nan 8.210 nan 0.000 0.511 112 S N 3.172 118.907 115.700 0.059 0.000 2.766 112 S HA 0.557 5.029 4.470 0.002 0.000 0.307 112 S C 0.991 175.608 174.600 0.027 0.000 1.121 112 S CA -0.402 57.803 58.200 0.009 0.000 0.980 112 S CB 1.620 64.812 63.200 -0.014 0.000 1.159 112 S HN 0.561 nan 8.310 nan 0.000 0.546 113 G N -0.304 108.501 108.800 0.009 0.000 3.026 113 G HA2 0.300 4.261 3.960 0.002 0.000 0.208 113 G HA3 0.300 4.261 3.960 0.002 0.000 0.208 113 G C 0.299 175.202 174.900 0.006 0.000 1.169 113 G CA -0.137 44.971 45.100 0.014 0.000 0.788 113 G HN 0.522 nan 8.290 nan 0.000 0.533 114 L N -0.423 120.805 121.223 0.008 0.000 2.544 114 L HA 0.490 4.832 4.340 0.002 0.000 0.256 114 L C -1.922 174.950 176.870 0.003 0.000 1.097 114 L CA -2.207 52.636 54.840 0.004 0.000 0.812 114 L CB 0.181 42.253 42.059 0.022 0.000 1.440 114 L HN -0.170 nan 8.230 nan 0.000 0.496 115 P HA 0.199 nan 4.420 nan 0.000 0.276 115 P C -1.002 176.298 177.300 0.000 0.000 1.252 115 P CA -0.610 62.486 63.100 -0.007 0.000 0.802 115 P CB 0.455 32.144 31.700 -0.019 0.000 1.035 116 A N 2.026 124.846 122.820 -0.001 0.000 2.520 116 A HA -0.092 4.230 4.320 0.002 0.000 0.279 116 A C 0.511 178.099 177.584 0.006 0.000 1.031 116 A CA 0.458 52.496 52.037 0.001 0.000 0.943 116 A CB -1.491 17.507 19.000 -0.003 0.000 0.899 116 A HN 0.537 nan 8.150 nan 0.000 0.508 117 N N 2.912 121.620 118.700 0.013 0.000 2.626 117 N HA 0.222 4.963 4.740 0.002 0.000 0.242 117 N C -0.888 174.630 175.510 0.014 0.000 1.005 117 N CA -0.211 52.855 53.050 0.026 0.000 0.905 117 N CB 0.671 39.185 38.487 0.044 0.000 1.128 117 N HN 0.358 nan 8.380 nan 0.000 0.512 118 T N 1.557 116.118 114.554 0.011 0.000 2.743 118 T HA 0.181 4.532 4.350 0.002 0.000 0.293 118 T C 0.113 174.819 174.700 0.009 0.000 0.945 118 T CA -0.238 61.863 62.100 0.002 0.000 1.030 118 T CB 0.541 69.409 68.868 0.000 0.000 0.912 118 T HN 0.412 nan 8.240 nan 0.000 0.483 119 S N 3.448 119.146 115.700 -0.003 0.000 2.422 119 S HA 0.444 4.915 4.470 0.002 0.000 0.308 119 S C -0.091 174.520 174.600 0.017 0.000 1.097 119 S CA -0.952 57.253 58.200 0.009 0.000 1.099 119 S CB 0.280 63.474 63.200 -0.010 0.000 0.976 119 S HN 0.594 nan 8.310 nan 0.000 0.471 120 R N 3.651 124.183 120.500 0.053 0.000 2.216 120 R HA 0.334 4.676 4.340 0.002 0.000 0.332 120 R C -0.569 175.813 176.300 0.136 0.000 1.056 120 R CA -0.005 56.142 56.100 0.078 0.000 0.901 120 R CB 0.450 30.800 30.300 0.083 0.000 1.039 120 R HN 0.689 nan 8.270 nan 0.000 0.456 121 E N 3.537 123.832 120.200 0.158 0.000 2.222 121 E HA 0.306 4.658 4.350 0.002 0.000 0.267 121 E C -0.921 175.936 176.600 0.428 0.000 0.884 121 E CA -0.998 55.577 56.400 0.291 0.000 0.764 121 E CB 2.616 32.404 29.700 0.146 0.000 1.169 121 E HN 0.316 nan 8.360 nan 0.000 0.413 122 R N 3.145 123.908 120.500 0.438 0.000 2.393 122 R HA 0.272 4.613 4.340 0.002 0.000 0.310 122 R C -0.655 175.806 176.300 0.269 0.000 0.968 122 R CA -0.718 55.573 56.100 0.318 0.000 0.867 122 R CB 0.957 31.375 30.300 0.198 0.000 1.124 122 R HN 0.441 nan 8.270 nan 0.000 0.450 123 L N 5.662 126.797 121.223 -0.147 0.000 2.485 123 L HA 0.075 4.416 4.340 0.002 0.000 0.279 123 L C -0.173 176.654 176.870 -0.071 0.000 1.124 123 L CA 0.529 55.161 54.840 -0.347 0.000 0.888 123 L CB 0.776 42.214 42.059 -1.034 0.000 1.217 123 L HN 0.838 nan 8.230 nan 0.000 0.464 124 D N 4.144 124.591 120.400 0.078 0.000 2.183 124 D HA 0.062 4.703 4.640 0.002 0.000 0.205 124 D C 0.145 176.484 176.300 0.066 0.000 0.962 124 D CA 0.778 54.827 54.000 0.081 0.000 0.849 124 D CB 0.645 41.515 40.800 0.116 0.000 0.978 124 D HN 0.260 nan 8.370 nan 0.000 0.488 125 L N 0.165 121.436 121.223 0.080 0.000 2.505 125 L HA 0.499 4.840 4.340 0.002 0.000 0.259 125 L C -2.066 174.865 176.870 0.101 0.000 0.952 125 L CA -1.033 53.862 54.840 0.091 0.000 0.840 125 L CB 2.163 44.293 42.059 0.119 0.000 1.358 125 L HN -0.145 nan 8.230 nan 0.000 0.409 126 L N 4.500 125.784 121.223 0.101 0.000 2.752 126 L HA 0.496 4.838 4.340 0.002 0.000 0.257 126 L C -1.932 175.025 176.870 0.144 0.000 0.968 126 L CA -0.047 54.890 54.840 0.162 0.000 0.953 126 L CB 1.368 43.496 42.059 0.115 0.000 1.286 126 L HN 0.664 nan 8.230 nan 0.000 0.443 127 D N 3.332 123.814 120.400 0.138 0.000 2.440 127 D HA 0.225 4.867 4.640 0.002 0.000 0.252 127 D C -0.130 176.142 176.300 -0.047 0.000 1.180 127 D CA -0.216 53.806 54.000 0.037 0.000 0.894 127 D CB 1.461 42.247 40.800 -0.024 0.000 1.111 127 D HN 0.585 nan 8.370 nan 0.000 0.544 128 D N 2.053 122.496 120.400 0.071 0.000 2.178 128 D HA -0.138 4.504 4.640 0.002 0.000 0.201 128 D C 0.968 177.124 176.300 -0.239 0.000 0.980 128 D CA 0.911 54.930 54.000 0.032 0.000 0.842 128 D CB 0.586 41.511 40.800 0.209 0.000 0.948 128 D HN 0.553 nan 8.370 nan 0.000 0.472 129 D N 0.479 120.787 120.400 -0.153 0.000 2.123 129 D HA -0.064 4.578 4.640 0.002 0.000 0.200 129 D C 1.837 177.999 176.300 -0.231 0.000 0.976 129 D CA 0.654 54.562 54.000 -0.154 0.000 0.831 129 D CB -0.027 40.728 40.800 -0.076 0.000 0.974 129 D HN 0.245 nan 8.370 nan 0.000 0.469 130 R N 0.137 120.481 120.500 -0.261 0.000 2.300 130 R HA 0.213 4.554 4.340 0.002 0.000 0.199 130 R C -0.040 175.957 176.300 -0.506 0.000 0.920 130 R CA -0.200 55.734 56.100 -0.276 0.000 1.046 130 R CB 0.524 30.735 30.300 -0.148 0.000 0.984 130 R HN 0.026 nan 8.270 nan 0.000 0.493 131 R N 0.387 120.339 120.500 -0.914 0.000 3.084 131 R HA -0.117 4.225 4.340 0.002 0.000 0.258 131 R C -1.392 174.320 176.300 -0.980 0.000 0.914 131 R CA 0.209 55.275 56.100 -1.723 0.000 0.646 131 R CB -1.806 27.782 30.300 -1.186 0.000 1.330 131 R HN -0.029 nan 8.270 nan 0.000 0.465 132 V N 0.523 120.065 119.914 -0.620 0.000 2.623 132 V HA 0.526 4.648 4.120 0.002 0.000 0.304 132 V C 0.289 176.485 176.094 0.169 0.000 1.054 132 V CA -0.574 61.581 62.300 -0.243 0.000 0.882 132 V CB 2.487 33.959 31.823 -0.584 0.000 1.002 132 V HN 0.463 nan 8.190 nan 0.000 0.424 133 T N 1.438 116.155 114.554 0.271 0.000 2.916 133 T HA 0.947 5.299 4.350 0.002 0.000 0.292 133 T C -0.045 174.787 174.700 0.220 0.000 1.064 133 T CA -0.739 61.525 62.100 0.273 0.000 1.011 133 T CB 2.320 71.368 68.868 0.299 0.000 1.152 133 T HN 1.142 nan 8.240 nan 0.000 0.510 134 G N 0.543 109.498 108.800 0.259 0.000 2.732 134 G HA2 0.645 4.606 3.960 0.002 0.000 0.296 134 G HA3 0.645 4.606 3.960 0.002 0.000 0.296 134 G C -1.701 173.422 174.900 0.371 0.000 1.448 134 G CA -0.964 44.296 45.100 0.267 0.000 0.911 134 G HN 0.875 nan 8.290 nan 0.000 0.528 135 F N -0.381 119.706 119.950 0.228 0.000 2.664 135 F HA 0.898 5.427 4.527 0.002 0.000 0.317 135 F C -0.453 175.489 175.800 0.238 0.000 1.108 135 F CA -1.248 56.906 58.000 0.257 0.000 0.957 135 F CB 1.645 40.890 39.000 0.409 0.000 1.365 135 F HN 0.489 nan 8.300 nan 0.000 0.475 136 S N 1.716 117.616 115.700 0.333 0.000 2.566 136 S HA 0.638 5.109 4.470 0.002 0.000 0.298 136 S C -0.970 173.877 174.600 0.412 0.000 1.083 136 S CA -0.722 57.609 58.200 0.218 0.000 0.978 136 S CB 1.770 65.069 63.200 0.166 0.000 1.073 136 S HN 0.525 nan 8.310 nan 0.000 0.491 137 I N 3.347 124.119 120.570 0.337 0.000 2.291 137 I HA 0.159 4.330 4.170 0.002 0.000 0.290 137 I C 1.611 177.849 176.117 0.202 0.000 1.050 137 I CA -0.084 61.394 61.300 0.296 0.000 1.245 137 I CB 0.371 38.515 38.000 0.241 0.000 1.405 137 I HN 0.867 nan 8.210 nan 0.000 0.478 138 T N 1.867 116.530 114.554 0.181 0.000 3.043 138 T HA 0.276 4.627 4.350 0.002 0.000 0.263 138 T C 0.861 175.625 174.700 0.107 0.000 1.094 138 T CA 0.331 62.512 62.100 0.135 0.000 1.127 138 T CB 0.432 69.377 68.868 0.128 0.000 0.905 138 T HN 0.726 nan 8.240 nan 0.000 0.490 139 G N -1.572 107.291 108.800 0.104 0.000 2.328 139 G HA2 0.473 4.434 3.960 0.002 0.000 0.295 139 G HA3 0.473 4.434 3.960 0.002 0.000 0.295 139 G C 0.330 175.274 174.900 0.073 0.000 1.413 139 G CA -0.170 44.980 45.100 0.082 0.000 0.817 139 G HN 0.997 nan 8.290 nan 0.000 0.546 140 G N -0.927 107.912 108.800 0.065 0.000 2.159 140 G HA2 0.013 3.974 3.960 0.002 0.000 0.256 140 G HA3 0.013 3.974 3.960 0.002 0.000 0.256 140 G C 0.269 175.209 174.900 0.067 0.000 0.977 140 G CA 1.402 46.537 45.100 0.059 0.000 0.652 140 G HN 1.536 nan 8.290 nan 0.000 0.531 141 E N 0.692 120.930 120.200 0.063 0.000 2.593 141 E HA 0.376 4.728 4.350 0.002 0.000 0.232 141 E C 1.405 178.007 176.600 0.003 0.000 1.026 141 E CA -0.383 56.032 56.400 0.025 0.000 0.772 141 E CB -0.303 29.387 29.700 -0.017 0.000 1.310 141 E HN 0.497 nan 8.360 nan 0.000 0.413 142 H N 4.096 123.154 119.070 -0.020 0.000 2.489 142 H HA -0.036 4.522 4.556 0.003 0.000 0.293 142 H C 0.662 175.965 175.328 -0.042 0.000 1.066 142 H CA 1.123 57.156 56.048 -0.025 0.000 1.305 142 H CB 0.233 29.974 29.762 -0.036 0.000 1.386 142 H HN 0.340 nan 8.280 nan 0.000 0.551 143 R N 0.416 120.511 120.500 -0.675 0.000 2.193 143 R HA 0.235 4.577 4.340 0.002 0.000 0.213 143 R C 0.544 176.738 176.300 -0.177 0.000 1.055 143 R CA 0.479 56.278 56.100 -0.502 0.000 0.995 143 R CB 0.415 30.322 30.300 -0.655 0.000 0.893 143 R HN 0.262 nan 8.270 nan 0.000 0.459 144 L N 1.426 122.590 121.223 -0.098 0.000 2.502 144 L HA 0.353 4.695 4.340 0.002 0.000 0.249 144 L C -0.658 176.259 176.870 0.078 0.000 1.446 144 L CA -0.437 54.408 54.840 0.008 0.000 0.887 144 L CB 1.154 43.137 42.059 -0.126 0.000 1.126 144 L HN -0.070 nan 8.230 nan 0.000 0.509 145 R N 0.855 121.402 120.500 0.079 0.000 2.390 145 R HA 0.223 4.565 4.340 0.002 0.000 0.291 145 R C 0.358 176.729 176.300 0.118 0.000 1.070 145 R CA -0.203 55.952 56.100 0.092 0.000 1.014 145 R CB 0.356 30.698 30.300 0.070 0.000 1.007 145 R HN 0.422 nan 8.270 nan 0.000 0.466 146 N N 0.572 119.345 118.700 0.122 0.000 2.735 146 N HA -0.297 4.445 4.740 0.002 0.000 0.248 146 N C -1.163 174.424 175.510 0.129 0.000 1.083 146 N CA 0.399 53.517 53.050 0.113 0.000 0.703 146 N CB -1.143 37.391 38.487 0.078 0.000 1.005 146 N HN 0.506 nan 8.380 nan 0.000 0.550 147 Y N 1.737 122.051 120.300 0.024 0.000 2.465 147 Y HA 0.196 4.748 4.550 0.002 0.000 0.331 147 Y C 0.465 176.333 175.900 -0.053 0.000 1.102 147 Y CA 0.301 58.397 58.100 -0.007 0.000 1.358 147 Y CB 0.558 39.006 38.460 -0.021 0.000 1.213 147 Y HN 0.018 nan 8.280 nan 0.000 0.525 148 K N 4.680 124.834 120.400 -0.411 0.000 2.471 148 K HA 0.499 4.821 4.320 0.002 0.000 0.252 148 K C -1.466 174.820 176.600 -0.523 0.000 0.938 148 K CA -0.616 55.469 56.287 -0.335 0.000 0.796 148 K CB 1.434 33.876 32.500 -0.097 0.000 1.161 148 K HN 0.638 nan 8.250 nan 0.000 0.425 149 S N 2.748 118.137 115.700 -0.520 0.000 2.542 149 S HA 0.697 5.169 4.470 0.002 0.000 0.293 149 S C -1.472 173.113 174.600 -0.024 0.000 1.089 149 S CA -0.559 57.464 58.200 -0.295 0.000 0.961 149 S CB 1.603 64.600 63.200 -0.340 0.000 1.062 149 S HN 0.288 nan 8.310 nan 0.000 0.483 150 V N 2.938 122.959 119.914 0.179 0.000 2.760 150 V HA 0.594 4.716 4.120 0.002 0.000 0.309 150 V C -0.553 175.753 176.094 0.353 0.000 1.077 150 V CA -0.622 61.815 62.300 0.229 0.000 0.910 150 V CB 2.197 34.115 31.823 0.159 0.000 1.008 150 V HN 0.968 nan 8.190 nan 0.000 0.424 151 T N 2.870 117.602 114.554 0.296 0.000 2.812 151 T HA 0.651 5.002 4.350 0.002 0.000 0.282 151 T C -0.157 174.668 174.700 0.210 0.000 0.990 151 T CA -0.501 61.779 62.100 0.301 0.000 0.960 151 T CB 1.520 70.559 68.868 0.286 0.000 0.948 151 T HN 0.923 nan 8.240 nan 0.000 0.438 152 T N -0.117 114.558 114.554 0.201 0.000 2.863 152 T HA 0.747 5.099 4.350 0.002 0.000 0.285 152 T C -0.516 174.008 174.700 -0.293 0.000 1.009 152 T CA -0.761 61.311 62.100 -0.047 0.000 0.989 152 T CB 1.251 70.156 68.868 0.062 0.000 1.004 152 T HN 0.285 nan 8.240 nan 0.000 0.455 153 V N 4.051 123.695 119.914 -0.450 0.000 2.459 153 V HA 0.504 4.626 4.120 0.002 0.000 0.295 153 V C -0.506 175.246 176.094 -0.570 0.000 1.029 153 V CA -0.761 61.330 62.300 -0.348 0.000 0.874 153 V CB 1.136 32.948 31.823 -0.017 0.000 0.985 153 V HN 0.925 nan 8.190 nan 0.000 0.438 154 H N 3.458 122.577 119.070 0.083 0.000 2.637 154 H HA 0.502 5.060 4.556 0.002 0.000 0.363 154 H C -0.440 174.963 175.328 0.124 0.000 1.131 154 H CA -0.756 55.338 56.048 0.077 0.000 1.183 154 H CB 2.295 32.144 29.762 0.144 0.000 1.637 154 H HN 0.528 nan 8.280 nan 0.000 0.531 155 R N 1.958 122.518 120.500 0.099 0.000 2.357 155 R HA 0.346 4.687 4.340 0.002 0.000 0.296 155 R C -1.357 174.869 176.300 -0.124 0.000 1.052 155 R CA -0.351 55.772 56.100 0.037 0.000 0.988 155 R CB 0.417 30.691 30.300 -0.043 0.000 1.025 155 R HN 0.371 nan 8.270 nan 0.000 0.469 156 F N 3.762 123.744 119.950 0.053 0.000 2.745 156 F HA 0.236 4.764 4.527 0.002 0.000 0.343 156 F C -0.421 175.385 175.800 0.010 0.000 1.196 156 F CA -0.366 57.651 58.000 0.028 0.000 1.021 156 F CB 1.404 40.443 39.000 0.065 0.000 1.297 156 F HN 0.600 nan 8.300 nan 0.000 0.486 165 I N 0.549 121.183 120.570 0.106 0.000 2.406 165 I HA 0.523 4.695 4.170 0.002 0.000 0.290 165 I C -0.862 175.481 176.117 0.377 0.000 0.999 165 I CA -0.519 60.867 61.300 0.144 0.000 1.124 165 I CB 1.170 39.239 38.000 0.114 0.000 1.289 165 I HN 0.220 nan 8.210 nan 0.000 0.441 166 W N 3.862 125.204 121.300 0.069 0.000 2.639 166 W HA 0.603 5.264 4.660 0.001 0.000 0.347 166 W C -0.029 176.586 176.519 0.159 0.000 1.067 166 W CA -0.800 56.611 57.345 0.109 0.000 1.218 166 W CB 1.896 31.407 29.460 0.084 0.000 1.393 166 W HN 0.247 nan 8.180 nan 0.000 0.557 167 T N 1.554 116.309 114.554 0.334 0.000 2.908 167 T HA 0.642 4.994 4.350 0.002 0.000 0.290 167 T C -0.977 173.835 174.700 0.187 0.000 1.034 167 T CA -0.583 61.668 62.100 0.251 0.000 1.010 167 T CB 1.927 70.883 68.868 0.147 0.000 1.068 167 T HN 0.037 nan 8.240 nan 0.000 0.481 168 V N 2.504 122.555 119.914 0.230 0.000 2.495 168 V HA 0.565 4.687 4.120 0.002 0.000 0.298 168 V C -0.490 175.703 176.094 0.165 0.000 1.031 168 V CA -0.752 61.629 62.300 0.136 0.000 0.871 168 V CB 1.933 33.799 31.823 0.071 0.000 0.988 168 V HN 0.688 nan 8.190 nan 0.000 0.432 169 V N 6.172 126.141 119.914 0.091 0.000 2.384 169 V HA 0.513 4.635 4.120 0.002 0.000 0.287 169 V C -0.287 175.860 176.094 0.088 0.000 1.020 169 V CA -0.436 61.909 62.300 0.074 0.000 0.850 169 V CB 1.601 33.440 31.823 0.027 0.000 0.987 169 V HN 0.634 nan 8.190 nan 0.000 0.436 170 L N 4.340 125.630 121.223 0.111 0.000 2.325 170 L HA 0.718 5.060 4.340 0.002 0.000 0.278 170 L C -0.224 176.634 176.870 -0.022 0.000 1.023 170 L CA -0.369 54.465 54.840 -0.010 0.000 0.811 170 L CB 1.923 43.910 42.059 -0.121 0.000 1.249 170 L HN 0.654 nan 8.230 nan 0.000 0.431 171 E N 1.734 121.915 120.200 -0.032 0.000 2.275 171 E HA 0.550 4.901 4.350 0.002 0.000 0.270 171 E C -1.373 175.297 176.600 0.116 0.000 0.882 171 E CA -0.398 56.074 56.400 0.120 0.000 0.758 171 E CB 1.965 31.781 29.700 0.193 0.000 1.195 171 E HN 0.648 nan 8.360 nan 0.000 0.419 172 S N 2.609 118.467 115.700 0.263 0.000 2.627 172 S HA 0.776 5.248 4.470 0.002 0.000 0.283 172 S C -1.186 173.545 174.600 0.219 0.000 1.127 172 S CA -0.750 57.600 58.200 0.250 0.000 0.863 172 S CB 1.134 64.612 63.200 0.463 0.000 1.121 172 S HN 0.570 nan 8.310 nan 0.000 0.479 173 Y N -1.698 118.527 120.300 -0.126 0.000 2.581 173 Y HA 0.825 5.376 4.550 0.002 0.000 0.337 173 Y C -1.451 174.002 175.900 -0.745 0.000 1.108 173 Y CA -1.430 56.398 58.100 -0.453 0.000 1.033 173 Y CB 0.984 39.098 38.460 -0.576 0.000 1.318 173 Y HN 0.729 nan 8.280 nan 0.000 0.459 174 V N 3.614 123.147 119.914 -0.635 0.000 2.604 174 V HA 0.882 5.004 4.120 0.002 0.000 0.305 174 V C -1.567 174.435 176.094 -0.153 0.000 1.043 174 V CA -0.618 61.379 62.300 -0.507 0.000 0.888 174 V CB 1.480 32.986 31.823 -0.528 0.000 0.995 174 V HN 0.972 nan 8.190 nan 0.000 0.429 175 V N 4.984 124.913 119.914 0.024 0.000 3.114 175 V HA 0.612 4.734 4.120 0.002 0.000 0.308 175 V C -0.864 175.284 176.094 0.090 0.000 1.168 175 V CA -0.679 61.694 62.300 0.122 0.000 1.015 175 V CB 2.560 34.554 31.823 0.285 0.000 1.050 175 V HN 1.013 nan 8.190 nan 0.000 0.433 176 D N 1.835 122.289 120.400 0.091 0.000 2.362 176 D HA 0.431 5.072 4.640 0.002 0.000 0.242 176 D C -0.613 175.726 176.300 0.066 0.000 1.132 176 D CA 0.348 54.387 54.000 0.066 0.000 0.907 176 D CB 1.683 42.518 40.800 0.060 0.000 1.195 176 D HN 0.316 nan 8.370 nan 0.000 0.429 177 V N 3.806 123.750 119.914 0.049 0.000 2.385 177 V HA 0.229 4.350 4.120 0.002 0.000 0.277 177 V C -2.220 173.893 176.094 0.031 0.000 1.012 177 V CA -1.414 60.911 62.300 0.041 0.000 0.832 177 V CB 1.476 33.324 31.823 0.042 0.000 1.028 177 V HN 0.443 nan 8.190 nan 0.000 0.436 178 P HA 0.101 nan 4.420 nan 0.000 0.267 178 P C 0.038 177.349 177.300 0.018 0.000 1.205 178 P CA 0.036 63.149 63.100 0.023 0.000 0.765 178 P CB 0.930 32.644 31.700 0.023 0.000 0.828 179 E N 1.637 121.847 120.200 0.016 0.000 2.534 179 E HA 0.103 4.455 4.350 0.002 0.000 0.264 179 E C 1.200 177.806 176.600 0.010 0.000 0.981 179 E CA 1.136 57.544 56.400 0.013 0.000 0.948 179 E CB -0.358 29.350 29.700 0.012 0.000 0.934 179 E HN 0.775 nan 8.360 nan 0.000 0.459 180 G N 3.747 112.553 108.800 0.009 0.000 2.399 180 G HA2 -0.269 3.693 3.960 0.002 0.000 0.216 180 G HA3 -0.269 3.693 3.960 0.002 0.000 0.216 180 G C -0.062 174.841 174.900 0.005 0.000 1.096 180 G CA 0.056 45.159 45.100 0.006 0.000 0.650 180 G HN 0.609 nan 8.290 nan 0.000 0.512 181 N N 1.640 120.343 118.700 0.006 0.000 2.518 181 N HA 0.485 5.226 4.740 0.002 0.000 0.266 181 N C 0.454 175.970 175.510 0.009 0.000 1.196 181 N CA 0.712 53.765 53.050 0.004 0.000 0.947 181 N CB 1.404 39.894 38.487 0.003 0.000 1.098 181 N HN 0.802 nan 8.380 nan 0.000 0.450 182 S N -0.054 115.651 115.700 0.009 0.000 2.513 182 S HA 0.115 4.586 4.470 0.002 0.000 0.276 182 S C 1.016 175.632 174.600 0.026 0.000 1.254 182 S CA -0.723 57.486 58.200 0.016 0.000 1.053 182 S CB 1.286 64.494 63.200 0.014 0.000 0.958 182 S HN 0.653 nan 8.310 nan 0.000 0.491 183 E N 2.190 122.409 120.200 0.031 0.000 2.097 183 E HA -0.261 4.090 4.350 0.002 0.000 0.196 183 E C 1.237 177.870 176.600 0.055 0.000 1.000 183 E CA 1.881 58.307 56.400 0.044 0.000 0.804 183 E CB -0.125 29.597 29.700 0.036 0.000 0.740 183 E HN 0.878 nan 8.360 nan 0.000 0.454 184 E N 0.933 121.160 120.200 0.045 0.000 2.058 184 E HA -0.197 4.154 4.350 0.002 0.000 0.194 184 E C 1.827 178.463 176.600 0.060 0.000 0.997 184 E CA 1.643 58.073 56.400 0.049 0.000 0.801 184 E CB -0.217 29.504 29.700 0.036 0.000 0.746 184 E HN 0.316 nan 8.360 nan 0.000 0.450 185 D N -0.580 119.849 120.400 0.048 0.000 2.092 185 D HA -0.167 4.474 4.640 0.002 0.000 0.193 185 D C 2.094 178.444 176.300 0.083 0.000 0.994 185 D CA 1.968 55.998 54.000 0.049 0.000 0.828 185 D CB -0.849 39.961 40.800 0.016 0.000 0.963 185 D HN 0.266 nan 8.370 nan 0.000 0.450 186 T N -0.307 114.294 114.554 0.079 0.000 2.788 186 T HA -0.160 4.191 4.350 0.002 0.000 0.268 186 T C 1.988 176.797 174.700 0.182 0.000 1.044 186 T CA 1.219 63.391 62.100 0.120 0.000 1.139 186 T CB 0.037 68.958 68.868 0.087 0.000 0.867 186 T HN -0.001 nan 8.240 nan 0.000 0.454 187 R N -0.373 120.227 120.500 0.167 0.000 2.081 187 R HA 0.116 4.458 4.340 0.002 0.000 0.235 187 R C 2.618 179.020 176.300 0.171 0.000 1.131 187 R CA 1.333 57.560 56.100 0.211 0.000 0.960 187 R CB -0.438 29.956 30.300 0.157 0.000 0.856 187 R HN 0.414 nan 8.270 nan 0.000 0.436 188 L N -0.219 121.084 121.223 0.133 0.000 2.083 188 L HA -0.192 4.150 4.340 0.002 0.000 0.209 188 L C 2.154 179.090 176.870 0.111 0.000 1.083 188 L CA 1.211 56.115 54.840 0.106 0.000 0.752 188 L CB -0.304 41.809 42.059 0.089 0.000 0.899 188 L HN 0.227 nan 8.230 nan 0.000 0.433 189 F N 0.256 120.190 119.950 -0.026 0.000 2.051 189 F HA -0.295 4.234 4.527 0.003 0.000 0.296 189 F C 2.460 178.208 175.800 -0.087 0.000 1.122 189 F CA 1.662 59.618 58.000 -0.074 0.000 1.201 189 F CB -0.297 38.640 39.000 -0.105 0.000 0.978 189 F HN 0.043 nan 8.300 nan 0.000 0.472 190 A N 0.373 123.058 122.820 -0.226 0.000 1.873 190 A HA -0.291 4.031 4.320 0.002 0.000 0.218 190 A C 1.861 179.299 177.584 -0.243 0.000 1.193 190 A CA 2.376 54.162 52.037 -0.419 0.000 0.629 190 A CB -1.315 17.381 19.000 -0.508 0.000 0.826 190 A HN 0.538 nan 8.150 nan 0.000 0.447 191 D N -0.896 119.497 120.400 -0.013 0.000 2.144 191 D HA -0.077 4.565 4.640 0.002 0.000 0.199 191 D C 2.086 178.387 176.300 0.001 0.000 0.984 191 D CA 1.781 55.826 54.000 0.074 0.000 0.834 191 D CB -0.575 40.295 40.800 0.116 0.000 0.955 191 D HN 0.467 nan 8.370 nan 0.000 0.465 192 T N 0.325 114.847 114.554 -0.052 0.000 2.737 192 T HA -0.123 4.228 4.350 0.002 0.000 0.265 192 T C 2.291 176.949 174.700 -0.069 0.000 1.038 192 T CA 1.706 63.778 62.100 -0.047 0.000 1.144 192 T CB -0.489 68.355 68.868 -0.040 0.000 0.866 192 T HN 0.170 nan 8.240 nan 0.000 0.434 193 V N 1.083 120.884 119.914 -0.188 0.000 2.332 193 V HA -0.135 3.987 4.120 0.002 0.000 0.248 193 V C 2.312 178.397 176.094 -0.016 0.000 1.055 193 V CA 1.386 63.608 62.300 -0.129 0.000 1.038 193 V CB -1.057 30.570 31.823 -0.327 0.000 0.651 193 V HN 0.318 nan 8.190 nan 0.000 0.450 194 I N 0.431 120.987 120.570 -0.023 0.000 2.179 194 I HA -0.171 4.001 4.170 0.002 0.000 0.242 194 I C 2.938 179.113 176.117 0.096 0.000 1.088 194 I CA 1.991 63.335 61.300 0.073 0.000 1.357 194 I CB -1.318 36.756 38.000 0.124 0.000 1.051 194 I HN 0.336 nan 8.210 nan 0.000 0.409 195 R N 0.463 121.002 120.500 0.066 0.000 2.096 195 R HA -0.165 4.176 4.340 0.002 0.000 0.240 195 R C 2.425 178.769 176.300 0.073 0.000 1.139 195 R CA 1.397 57.533 56.100 0.060 0.000 0.952 195 R CB -0.340 29.982 30.300 0.036 0.000 0.854 195 R HN 0.304 nan 8.270 nan 0.000 0.436 196 L N 0.572 121.839 121.223 0.074 0.000 2.046 196 L HA -0.205 4.137 4.340 0.002 0.000 0.208 196 L C 1.901 178.934 176.870 0.271 0.000 1.077 196 L CA 1.055 55.953 54.840 0.097 0.000 0.747 196 L CB -0.512 41.521 42.059 -0.042 0.000 0.896 196 L HN 0.240 nan 8.230 nan 0.000 0.432 197 N N 0.268 119.127 118.700 0.265 0.000 2.104 197 N HA -0.169 4.572 4.740 0.002 0.000 0.190 197 N C 1.911 177.572 175.510 0.252 0.000 1.024 197 N CA 1.335 54.516 53.050 0.219 0.000 0.853 197 N CB -0.407 38.161 38.487 0.135 0.000 1.008 197 N HN 0.309 nan 8.380 nan 0.000 0.424 198 L N 0.979 122.315 121.223 0.188 0.000 2.109 198 L HA -0.103 4.239 4.340 0.002 0.000 0.207 198 L C 2.381 179.291 176.870 0.067 0.000 1.086 198 L CA 0.873 55.788 54.840 0.125 0.000 0.760 198 L CB -0.417 41.693 42.059 0.086 0.000 0.910 198 L HN 0.167 nan 8.230 nan 0.000 0.437 199 Q N 0.177 120.018 119.800 0.069 0.000 2.061 199 Q HA -0.289 4.053 4.340 0.002 0.000 0.204 199 Q C 2.239 178.267 176.000 0.047 0.000 0.984 199 Q CA 1.806 57.631 55.803 0.036 0.000 0.846 199 Q CB -0.135 28.626 28.738 0.039 0.000 0.902 199 Q HN 0.370 nan 8.270 nan 0.000 0.421 200 K N 0.519 120.983 120.400 0.108 0.000 2.057 200 K HA -0.170 4.152 4.320 0.002 0.000 0.206 200 K C 2.083 178.709 176.600 0.042 0.000 1.050 200 K CA 0.687 57.014 56.287 0.068 0.000 0.935 200 K CB -0.095 32.406 32.500 0.002 0.000 0.715 200 K HN 0.075 nan 8.250 nan 0.000 0.439 201 L N 1.232 122.500 121.223 0.075 0.000 2.013 201 L HA -0.199 4.143 4.340 0.002 0.000 0.212 201 L C 2.199 179.018 176.870 -0.086 0.000 1.073 201 L CA 2.214 57.021 54.840 -0.056 0.000 0.753 201 L CB -0.814 41.123 42.059 -0.202 0.000 0.890 201 L HN 0.245 nan 8.230 nan 0.000 0.432 202 A N -1.397 121.381 122.820 -0.069 0.000 1.859 202 A HA -0.278 4.044 4.320 0.002 0.000 0.217 202 A C 2.408 179.942 177.584 -0.083 0.000 1.198 202 A CA 2.453 54.432 52.037 -0.097 0.000 0.629 202 A CB -1.332 17.595 19.000 -0.123 0.000 0.830 202 A HN 0.539 nan 8.150 nan 0.000 0.446 203 S N -0.348 115.316 115.700 -0.059 0.000 2.369 203 S HA -0.175 4.296 4.470 0.002 0.000 0.225 203 S C 1.866 176.443 174.600 -0.039 0.000 1.043 203 S CA 1.646 59.818 58.200 -0.046 0.000 1.074 203 S CB -0.458 62.726 63.200 -0.026 0.000 0.962 203 S HN 0.452 nan 8.310 nan 0.000 0.433 204 I N 0.958 121.509 120.570 -0.032 0.000 2.264 204 I HA -0.146 4.025 4.170 0.002 0.000 0.248 204 I C 2.605 178.699 176.117 -0.037 0.000 1.111 204 I CA 1.531 62.813 61.300 -0.030 0.000 1.382 204 I CB -1.618 36.370 38.000 -0.019 0.000 1.060 204 I HN 0.345 nan 8.210 nan 0.000 0.418 205 T N 0.030 114.552 114.554 -0.053 0.000 2.896 205 T HA -0.099 4.252 4.350 0.002 0.000 0.263 205 T C 1.701 176.383 174.700 -0.030 0.000 1.050 205 T CA 1.064 63.134 62.100 -0.050 0.000 1.140 205 T CB 0.039 68.864 68.868 -0.072 0.000 0.877 205 T HN 0.351 nan 8.240 nan 0.000 0.457 206 E N 0.444 120.621 120.200 -0.039 0.000 2.274 206 E HA 0.035 4.387 4.350 0.002 0.000 0.194 206 E C 2.278 178.871 176.600 -0.010 0.000 0.996 206 E CA 0.713 57.098 56.400 -0.025 0.000 0.840 206 E CB -0.071 29.595 29.700 -0.057 0.000 0.772 206 E HN 0.518 nan 8.360 nan 0.000 0.491 207 A N 0.891 123.701 122.820 -0.017 0.000 1.970 207 A HA -0.072 4.250 4.320 0.002 0.000 0.216 207 A C 2.003 179.584 177.584 -0.004 0.000 1.170 207 A CA 0.677 52.708 52.037 -0.010 0.000 0.645 207 A CB -0.271 18.720 19.000 -0.015 0.000 0.816 207 A HN 0.133 nan 8.150 nan 0.000 0.447 208 M N 0.570 120.167 119.600 -0.006 0.000 2.700 208 M HA -0.020 4.461 4.480 0.002 0.000 0.249 208 M C -0.011 176.295 176.300 0.009 0.000 1.082 208 M CA 0.434 55.733 55.300 -0.001 0.000 1.077 208 M CB -0.304 32.293 32.600 -0.006 0.000 1.477 208 M HN 0.231 nan 8.290 nan 0.000 0.529 209 N N 1.726 120.435 118.700 0.015 0.000 2.575 209 N HA 0.207 4.949 4.740 0.002 0.000 0.275 209 N C -0.402 175.122 175.510 0.023 0.000 1.202 209 N CA -0.033 53.032 53.050 0.025 0.000 0.945 209 N CB 0.145 38.655 38.487 0.039 0.000 1.247 209 N HN 0.293 nan 8.380 nan 0.000 0.510 210 R N 0.000 120.509 120.500 0.015 0.000 2.786 210 R HA 0.000 4.341 4.340 0.002 0.000 0.208 210 R CA 0.000 56.108 56.100 0.013 0.000 0.921 210 R CB 0.000 30.308 30.300 0.014 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535