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 2nry_1_B DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISVGGNKMG EGGFGVVYKG YVNNTTVAVK DATA SEQUENCE KLAAXXXITT EELKQQFDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASXXXXXTV MXSRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMT 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 164 R HA 0.000 nan 4.340 nan 0.000 0.208 164 R C 0.000 176.123 176.300 -0.295 0.000 0.893 164 R CA 0.000 55.963 56.100 -0.228 0.000 0.921 164 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 165 F N 1.686 121.710 119.950 0.123 0.000 2.422 165 F HA 0.360 4.913 4.527 0.044 0.000 0.333 165 F C 0.093 175.896 175.800 0.006 0.000 1.095 165 F CA -0.694 57.384 58.000 0.130 0.000 1.038 165 F CB 1.340 40.505 39.000 0.276 0.000 1.156 165 F HN 0.374 nan 8.300 nan 0.000 0.483 166 H N 1.421 120.509 119.070 0.029 0.000 2.975 166 H HA 0.069 4.650 4.556 0.042 0.000 0.303 166 H C -0.144 174.816 175.328 -0.613 0.000 1.023 166 H CA 0.054 55.915 56.048 -0.312 0.000 1.473 166 H CB 0.676 30.157 29.762 -0.469 0.000 1.498 166 H HN 0.456 nan 8.280 nan 0.000 0.549 167 S N 5.548 120.547 115.700 -1.169 0.000 2.416 167 S HA 0.272 4.768 4.470 0.043 0.000 0.287 167 S C -0.752 173.205 174.600 -1.071 0.000 1.139 167 S CA -0.587 56.898 58.200 -1.193 0.000 1.058 167 S CB -0.494 62.279 63.200 -0.711 0.000 0.967 167 S HN 0.466 nan 8.310 nan 0.000 0.495 168 F N 2.753 122.380 119.950 -0.538 0.000 2.403 168 F HA 0.464 5.019 4.527 0.047 0.000 0.326 168 F C 1.124 176.881 175.800 -0.072 0.000 1.081 168 F CA -0.574 57.299 58.000 -0.210 0.000 1.041 168 F CB 1.464 40.438 39.000 -0.042 0.000 1.234 168 F HN 0.590 nan 8.300 nan 0.000 0.503 169 S N 1.670 117.504 115.700 0.223 0.000 2.632 169 S HA 0.210 4.705 4.470 0.043 0.000 0.271 169 S C 0.809 175.559 174.600 0.249 0.000 1.260 169 S CA -0.589 57.743 58.200 0.220 0.000 1.010 169 S CB 0.502 63.834 63.200 0.220 0.000 0.965 169 S HN 0.690 nan 8.310 nan 0.000 0.534 170 F N 1.130 121.107 119.950 0.045 0.000 2.161 170 F HA -0.121 4.429 4.527 0.039 0.000 0.300 170 F C 1.664 177.430 175.800 -0.056 0.000 1.089 170 F CA 1.524 59.498 58.000 -0.043 0.000 1.282 170 F CB -0.301 38.569 39.000 -0.217 0.000 1.010 170 F HN 0.767 nan 8.300 nan 0.000 0.485 171 Y N 0.313 120.665 120.300 0.087 0.000 2.200 171 Y HA -0.202 4.372 4.550 0.041 0.000 0.290 171 Y C 2.392 178.252 175.900 -0.067 0.000 1.137 171 Y CA 1.476 59.564 58.100 -0.020 0.000 1.163 171 Y CB -0.483 38.012 38.460 0.059 0.000 0.988 171 Y HN 0.078 nan 8.280 nan 0.000 0.518 172 E N 0.333 120.628 120.200 0.158 0.000 2.070 172 E HA -0.238 4.138 4.350 0.043 0.000 0.197 172 E C 2.046 178.615 176.600 -0.051 0.000 1.004 172 E CA 1.555 58.020 56.400 0.109 0.000 0.805 172 E CB -0.325 29.532 29.700 0.261 0.000 0.744 172 E HN 0.455 nan 8.360 nan 0.000 0.451 173 L N 0.623 121.765 121.223 -0.134 0.000 2.201 173 L HA -0.175 4.191 4.340 0.043 0.000 0.212 173 L C 2.275 178.735 176.870 -0.683 0.000 1.105 173 L CA 1.035 55.666 54.840 -0.349 0.000 0.775 173 L CB -0.290 41.655 42.059 -0.191 0.000 0.913 173 L HN 0.058 nan 8.230 nan 0.000 0.440 174 K N 0.043 120.055 120.400 -0.647 0.000 2.057 174 K HA -0.122 4.224 4.320 0.043 0.000 0.207 174 K C 1.756 178.096 176.600 -0.433 0.000 1.049 174 K CA 1.242 57.116 56.287 -0.689 0.000 0.931 174 K CB -0.123 32.157 32.500 -0.365 0.000 0.714 174 K HN 0.267 nan 8.250 nan 0.000 0.440 175 N N 0.337 118.890 118.700 -0.244 0.000 2.459 175 N HA -0.081 4.685 4.740 0.043 0.000 0.181 175 N C 1.469 176.883 175.510 -0.159 0.000 1.046 175 N CA 0.658 53.620 53.050 -0.147 0.000 0.904 175 N CB 0.154 38.607 38.487 -0.057 0.000 0.964 175 N HN -0.022 nan 8.380 nan 0.000 0.444 176 V N 0.286 120.052 119.914 -0.246 0.000 2.788 176 V HA -0.042 4.104 4.120 0.043 0.000 0.251 176 V C 1.644 177.579 176.094 -0.265 0.000 1.068 176 V CA 1.764 63.933 62.300 -0.219 0.000 1.090 176 V CB -0.209 31.450 31.823 -0.274 0.000 0.710 176 V HN 0.426 nan 8.190 nan 0.000 0.467 177 T N -3.238 111.053 114.554 -0.439 0.000 3.228 177 T HA 0.184 4.560 4.350 0.043 0.000 0.278 177 T C 0.637 175.133 174.700 -0.340 0.000 1.014 177 T CA 0.101 61.931 62.100 -0.450 0.000 0.904 177 T CB -0.705 67.675 68.868 -0.813 0.000 1.110 177 T HN 0.468 nan 8.240 nan 0.000 0.541 178 N N 2.259 120.820 118.700 -0.231 0.000 2.725 178 N HA -0.283 4.482 4.740 0.043 0.000 0.251 178 N C -0.283 175.117 175.510 -0.183 0.000 1.031 178 N CA 0.689 53.650 53.050 -0.148 0.000 0.720 178 N CB -1.283 37.168 38.487 -0.059 0.000 0.930 178 N HN 0.670 nan 8.380 nan 0.000 0.543 179 N N -0.196 118.325 118.700 -0.297 0.000 2.708 179 N HA -0.227 4.539 4.740 0.043 0.000 0.255 179 N C -0.664 174.737 175.510 -0.182 0.000 1.046 179 N CA 1.398 54.303 53.050 -0.242 0.000 0.715 179 N CB -1.809 36.636 38.487 -0.070 0.000 0.895 179 N HN 0.500 nan 8.380 nan 0.000 0.545 180 F N -1.949 117.772 119.950 -0.382 0.000 2.907 180 F HA -0.288 4.257 4.527 0.031 0.000 0.244 180 F C 0.754 176.393 175.800 -0.269 0.000 1.007 180 F CA 0.945 58.530 58.000 -0.691 0.000 0.872 180 F CB -1.073 37.475 39.000 -0.754 0.000 0.767 180 F HN 0.331 nan 8.300 nan 0.000 0.837 181 D N 1.950 122.355 120.400 0.008 0.000 2.402 181 D HA -0.043 4.623 4.640 0.043 0.000 0.268 181 D C 1.315 177.788 176.300 0.288 0.000 1.294 181 D CA 0.366 54.444 54.000 0.129 0.000 0.945 181 D CB 0.658 41.499 40.800 0.069 0.000 1.112 181 D HN 0.361 nan 8.370 nan 0.000 0.517 182 E N 3.261 123.626 120.200 0.274 0.000 2.418 182 E HA -0.068 4.307 4.350 0.043 0.000 0.197 182 E C 0.490 177.169 176.600 0.131 0.000 1.026 182 E CA 0.304 56.853 56.400 0.248 0.000 0.862 182 E CB 0.119 29.928 29.700 0.182 0.000 0.799 182 E HN 0.500 nan 8.360 nan 0.000 0.518 183 R N 2.061 122.626 120.500 0.108 0.000 2.679 183 R HA 0.083 4.449 4.340 0.043 0.000 0.268 183 R C -2.101 174.236 176.300 0.062 0.000 1.044 183 R CA -1.213 54.929 56.100 0.070 0.000 1.105 183 R CB -0.279 30.056 30.300 0.059 0.000 0.989 183 R HN -0.017 nan 8.270 nan 0.000 0.447 184 P HA -0.004 nan 4.420 nan 0.000 0.272 184 P C 0.425 177.748 177.300 0.039 0.000 1.230 184 P CA 0.031 63.149 63.100 0.031 0.000 0.788 184 P CB 0.573 32.285 31.700 0.020 0.000 0.949 185 I N 1.066 121.659 120.570 0.038 0.000 2.361 185 I HA -0.285 3.910 4.170 0.043 0.000 0.251 185 I C 2.539 178.681 176.117 0.042 0.000 1.133 185 I CA 2.050 63.377 61.300 0.044 0.000 1.413 185 I CB -0.659 37.368 38.000 0.045 0.000 1.073 185 I HN 0.407 nan 8.210 nan 0.000 0.424 186 S N 0.480 116.203 115.700 0.037 0.000 2.407 186 S HA -0.212 4.284 4.470 0.043 0.000 0.235 186 S C 1.893 176.512 174.600 0.031 0.000 1.036 186 S CA 1.612 59.832 58.200 0.034 0.000 1.013 186 S CB -1.176 62.042 63.200 0.029 0.000 0.820 186 S HN 0.466 nan 8.310 nan 0.000 0.476 187 V N -2.617 117.316 119.914 0.032 0.000 3.590 187 V HA 0.701 4.846 4.120 0.043 0.000 0.265 187 V C 1.432 177.544 176.094 0.030 0.000 1.239 187 V CA 0.512 62.829 62.300 0.029 0.000 1.117 187 V CB -0.497 31.343 31.823 0.028 0.000 0.818 187 V HN 0.934 nan 8.190 nan 0.000 0.451 188 G N -0.971 107.851 108.800 0.036 0.000 2.159 188 G HA2 -0.005 3.981 3.960 0.043 0.000 0.170 188 G HA3 -0.005 3.981 3.960 0.043 0.000 0.170 188 G C 0.474 175.401 174.900 0.045 0.000 1.007 188 G CA -0.047 45.076 45.100 0.037 0.000 0.672 188 G HN 1.234 nan 8.290 nan 0.000 0.507 189 G N -0.774 108.056 108.800 0.051 0.000 2.583 189 G HA2 0.541 4.527 3.960 0.043 0.000 0.280 189 G HA3 0.541 4.527 3.960 0.043 0.000 0.280 189 G C 0.573 175.519 174.900 0.076 0.000 1.376 189 G CA 0.151 45.290 45.100 0.066 0.000 1.043 189 G HN 0.159 nan 8.290 nan 0.000 0.538 190 N N -1.075 117.694 118.700 0.115 0.000 2.181 190 N HA 0.040 4.805 4.740 0.043 0.000 0.207 190 N C 0.298 175.898 175.510 0.151 0.000 1.182 190 N CA -0.143 52.986 53.050 0.132 0.000 0.893 190 N CB 1.044 39.621 38.487 0.150 0.000 1.032 190 N HN 0.296 nan 8.380 nan 0.000 0.513 191 K N 1.706 122.167 120.400 0.101 0.000 2.379 191 K HA 0.170 4.515 4.320 0.043 0.000 0.284 191 K C 0.918 177.479 176.600 -0.066 0.000 1.044 191 K CA 0.020 56.259 56.287 -0.081 0.000 0.974 191 K CB 0.747 33.187 32.500 -0.099 0.000 0.962 191 K HN -0.007 nan 8.250 nan 0.000 0.474 192 M N 2.044 121.582 119.600 -0.103 0.000 2.657 192 M HA 0.225 4.731 4.480 0.043 0.000 0.262 192 M C 0.964 177.225 176.300 -0.066 0.000 1.213 192 M CA 0.205 55.482 55.300 -0.039 0.000 1.182 192 M CB 0.888 33.496 32.600 0.014 0.000 1.303 192 M HN 0.777 nan 8.290 nan 0.000 0.501 193 G N 0.808 109.539 108.800 -0.116 0.000 2.427 193 G HA2 0.489 4.475 3.960 0.043 0.000 0.306 193 G HA3 0.489 4.475 3.960 0.043 0.000 0.306 193 G C -1.994 172.824 174.900 -0.138 0.000 1.280 193 G CA -0.768 44.267 45.100 -0.107 0.000 0.837 193 G HN 0.319 nan 8.290 nan 0.000 0.482 194 E N -1.435 118.699 120.200 -0.111 0.000 2.413 194 E HA 0.721 5.097 4.350 0.043 0.000 0.277 194 E C -0.238 176.294 176.600 -0.113 0.000 0.958 194 E CA -0.781 55.554 56.400 -0.108 0.000 0.779 194 E CB 2.538 32.180 29.700 -0.096 0.000 1.278 194 E HN 2.056 nan 8.360 nan 0.000 0.456 195 G N -0.877 107.848 108.800 -0.125 0.000 2.359 195 G HA2 0.373 4.358 3.960 0.043 0.000 0.314 195 G HA3 0.373 4.358 3.960 0.043 0.000 0.314 195 G C 0.458 175.254 174.900 -0.173 0.000 1.364 195 G CA -0.005 44.985 45.100 -0.184 0.000 0.978 195 G HN 1.455 nan 8.290 nan 0.000 0.615 196 G N -1.139 107.503 108.800 -0.263 0.000 2.180 196 G HA2 0.047 4.033 3.960 0.043 0.000 0.263 196 G HA3 0.047 4.033 3.960 0.043 0.000 0.263 196 G C 0.710 175.661 174.900 0.085 0.000 0.989 196 G CA 0.954 45.985 45.100 -0.116 0.000 0.692 196 G HN 2.314 nan 8.290 nan 0.000 0.526 197 F N -2.402 117.549 119.950 0.002 0.000 2.890 197 F HA 0.089 4.641 4.527 0.042 0.000 0.333 197 F C 1.118 176.930 175.800 0.020 0.000 1.012 197 F CA 1.316 59.321 58.000 0.009 0.000 1.090 197 F CB -1.429 37.580 39.000 0.014 0.000 1.281 197 F HN 1.537 nan 8.300 nan 0.000 0.786 198 G N -1.355 107.503 108.800 0.096 0.000 2.316 198 G HA2 0.511 4.497 3.960 0.043 0.000 0.296 198 G HA3 0.511 4.497 3.960 0.043 0.000 0.296 198 G C -1.455 173.459 174.900 0.023 0.000 1.399 198 G CA -0.397 44.754 45.100 0.086 0.000 0.833 198 G HN 0.388 nan 8.290 nan 0.000 0.565 199 V N -0.412 119.515 119.914 0.022 0.000 2.612 199 V HA 0.714 4.860 4.120 0.043 0.000 0.301 199 V C 0.150 176.173 176.094 -0.119 0.000 1.046 199 V CA -0.741 61.486 62.300 -0.121 0.000 0.946 199 V CB 1.636 33.326 31.823 -0.222 0.000 1.003 199 V HN 0.694 nan 8.190 nan 0.000 0.459 200 V N 3.829 123.596 119.914 -0.246 0.000 2.495 200 V HA 0.526 4.672 4.120 0.043 0.000 0.298 200 V C -1.185 174.762 176.094 -0.246 0.000 1.031 200 V CA -0.623 61.627 62.300 -0.083 0.000 0.871 200 V CB 1.438 33.245 31.823 -0.026 0.000 0.988 200 V HN 0.757 nan 8.190 nan 0.000 0.432 201 Y N 2.291 122.651 120.300 0.101 0.000 2.425 201 Y HA 0.488 5.052 4.550 0.024 0.000 0.344 201 Y C 0.227 176.106 175.900 -0.034 0.000 0.969 201 Y CA -0.943 57.188 58.100 0.052 0.000 1.052 201 Y CB 1.776 40.296 38.460 0.100 0.000 1.215 201 Y HN 0.496 nan 8.280 nan 0.000 0.451 202 K N 1.519 121.945 120.400 0.044 0.000 2.350 202 K HA 0.560 4.905 4.320 0.043 0.000 0.279 202 K C 0.016 176.429 176.600 -0.312 0.000 1.027 202 K CA 0.094 56.259 56.287 -0.204 0.000 0.969 202 K CB 0.313 32.643 32.500 -0.284 0.000 0.954 202 K HN 0.955 nan 8.250 nan 0.000 0.474 203 G N 2.080 110.582 108.800 -0.498 0.000 2.766 203 G HA2 0.512 4.497 3.960 0.043 0.000 0.288 203 G HA3 0.512 4.497 3.960 0.043 0.000 0.288 203 G C -2.016 172.410 174.900 -0.790 0.000 1.408 203 G CA -0.616 44.165 45.100 -0.532 0.000 0.852 203 G HN 0.480 nan 8.290 nan 0.000 0.487 204 Y N -0.941 119.280 120.300 -0.132 0.000 2.406 204 Y HA 0.542 5.115 4.550 0.039 0.000 0.340 204 Y C -0.320 175.538 175.900 -0.069 0.000 0.975 204 Y CA -0.850 57.192 58.100 -0.097 0.000 1.056 204 Y CB 2.846 41.252 38.460 -0.090 0.000 1.210 204 Y HN 0.303 nan 8.280 nan 0.000 0.448 205 V N 4.462 124.440 119.914 0.107 0.000 2.357 205 V HA 0.313 4.458 4.120 0.043 0.000 0.281 205 V C -0.045 176.099 176.094 0.083 0.000 1.015 205 V CA -0.966 61.387 62.300 0.090 0.000 0.827 205 V CB 0.263 32.150 31.823 0.107 0.000 1.018 205 V HN 1.082 nan 8.190 nan 0.000 0.432 206 N N 3.344 122.082 118.700 0.064 0.000 1.504 206 N HA -0.304 4.461 4.740 0.043 0.000 0.155 206 N C 0.629 176.164 175.510 0.042 0.000 0.736 206 N CA 2.056 55.128 53.050 0.036 0.000 1.095 206 N CB -0.613 37.888 38.487 0.024 0.000 1.315 206 N HN 0.800 nan 8.380 nan 0.000 0.467 207 N N -0.371 118.353 118.700 0.041 0.000 2.238 207 N HA 0.201 4.967 4.740 0.043 0.000 0.222 207 N C -1.344 174.213 175.510 0.078 0.000 1.133 207 N CA 0.121 53.199 53.050 0.045 0.000 0.854 207 N CB 0.879 39.380 38.487 0.023 0.000 1.041 207 N HN 0.208 nan 8.380 nan 0.000 0.510 208 T N 0.468 115.079 114.554 0.095 0.000 2.771 208 T HA 0.242 4.618 4.350 0.043 0.000 0.281 208 T C 0.123 174.883 174.700 0.100 0.000 0.982 208 T CA -0.402 61.755 62.100 0.095 0.000 0.978 208 T CB 1.509 70.424 68.868 0.077 0.000 0.930 208 T HN -0.091 nan 8.240 nan 0.000 0.447 209 T N 3.624 118.217 114.554 0.065 0.000 2.832 209 T HA 0.498 4.874 4.350 0.043 0.000 0.296 209 T C 0.515 175.152 174.700 -0.105 0.000 0.968 209 T CA -0.616 61.396 62.100 -0.148 0.000 1.107 209 T CB 0.507 69.231 68.868 -0.240 0.000 0.916 209 T HN 0.573 nan 8.240 nan 0.000 0.517 210 V N 0.015 119.803 119.914 -0.210 0.000 3.113 210 V HA 1.016 5.162 4.120 0.043 0.000 0.316 210 V C -0.528 175.540 176.094 -0.044 0.000 1.125 210 V CA -1.604 60.668 62.300 -0.047 0.000 1.026 210 V CB 1.695 33.495 31.823 -0.038 0.000 1.080 210 V HN 0.978 nan 8.190 nan 0.000 0.444 211 A N 1.720 124.619 122.820 0.131 0.000 2.304 211 A HA 0.814 5.160 4.320 0.043 0.000 0.314 211 A C -0.725 176.998 177.584 0.231 0.000 1.187 211 A CA -0.607 51.541 52.037 0.185 0.000 0.810 211 A CB 1.309 20.460 19.000 0.252 0.000 1.183 211 A HN 1.292 nan 8.150 nan 0.000 0.487 212 V N 3.357 123.393 119.914 0.204 0.000 2.357 212 V HA 0.311 4.457 4.120 0.043 0.000 0.284 212 V C 0.252 176.568 176.094 0.371 0.000 1.018 212 V CA -0.558 61.881 62.300 0.232 0.000 0.841 212 V CB 1.291 33.209 31.823 0.159 0.000 0.991 212 V HN 0.874 nan 8.190 nan 0.000 0.437 213 K N 4.511 125.133 120.400 0.371 0.000 2.262 213 K HA 0.354 4.699 4.320 0.043 0.000 0.282 213 K C -0.129 176.655 176.600 0.307 0.000 1.066 213 K CA -0.546 55.949 56.287 0.346 0.000 0.901 213 K CB 0.639 33.373 32.500 0.391 0.000 1.089 213 K HN 0.605 nan 8.250 nan 0.000 0.476 214 K N 6.025 126.602 120.400 0.295 0.000 2.262 214 K HA 0.199 4.545 4.320 0.043 0.000 0.282 214 K C -0.507 176.162 176.600 0.116 0.000 1.066 214 K CA -0.493 55.884 56.287 0.149 0.000 0.901 214 K CB 0.541 33.014 32.500 -0.046 0.000 1.089 214 K HN 0.563 nan 8.250 nan 0.000 0.476 215 L N 3.699 124.977 121.223 0.092 0.000 2.410 215 L HA 0.256 4.621 4.340 0.043 0.000 0.273 215 L C 0.146 177.034 176.870 0.030 0.000 1.144 215 L CA -0.453 54.440 54.840 0.089 0.000 0.863 215 L CB 1.086 43.197 42.059 0.085 0.000 1.140 215 L HN 0.726 nan 8.230 nan 0.000 0.463 216 A N 3.417 126.275 122.820 0.064 0.000 2.287 216 A HA 0.760 5.106 4.320 0.043 0.000 0.317 216 A C 0.050 177.660 177.584 0.043 0.000 1.220 216 A CA -0.397 51.661 52.037 0.034 0.000 0.835 216 A CB 1.257 20.285 19.000 0.046 0.000 1.180 216 A HN 0.804 nan 8.150 nan 0.000 0.500 222 T N -3.061 111.448 114.554 -0.074 0.000 2.902 222 T HA 0.284 4.660 4.350 0.043 0.000 0.287 222 T C 1.179 175.836 174.700 -0.072 0.000 1.048 222 T CA 0.501 62.565 62.100 -0.059 0.000 0.941 222 T CB 0.943 69.782 68.868 -0.049 0.000 1.432 222 T HN 0.129 nan 8.240 nan 0.000 0.586 223 T N -1.019 113.497 114.554 -0.064 0.000 2.881 223 T HA -0.079 4.296 4.350 0.043 0.000 0.270 223 T C 1.637 176.291 174.700 -0.077 0.000 1.068 223 T CA 1.660 63.717 62.100 -0.072 0.000 1.131 223 T CB -0.556 68.273 68.868 -0.065 0.000 0.871 223 T HN 0.649 nan 8.240 nan 0.000 0.479 224 E N 0.360 120.519 120.200 -0.068 0.000 2.307 224 E HA 0.132 4.508 4.350 0.043 0.000 0.195 224 E C 2.042 178.600 176.600 -0.070 0.000 0.975 224 E CA 0.583 56.947 56.400 -0.062 0.000 0.878 224 E CB 0.014 29.686 29.700 -0.048 0.000 0.845 224 E HN 0.598 nan 8.360 nan 0.000 0.488 225 E N -0.369 119.777 120.200 -0.091 0.000 2.152 225 E HA -0.095 4.281 4.350 0.043 0.000 0.192 225 E C 1.712 178.208 176.600 -0.173 0.000 0.983 225 E CA 0.502 56.826 56.400 -0.127 0.000 0.818 225 E CB 0.064 29.677 29.700 -0.145 0.000 0.758 225 E HN 0.136 nan 8.360 nan 0.000 0.467 226 L N 1.023 122.152 121.223 -0.156 0.000 2.072 226 L HA -0.109 4.256 4.340 0.043 0.000 0.205 226 L C 2.102 178.930 176.870 -0.069 0.000 1.079 226 L CA 1.508 56.262 54.840 -0.143 0.000 0.752 226 L CB -0.029 41.962 42.059 -0.113 0.000 0.906 226 L HN -0.134 nan 8.230 nan 0.000 0.436 227 K N -0.869 119.490 120.400 -0.069 0.000 2.211 227 K HA -0.213 4.132 4.320 0.043 0.000 0.203 227 K C 2.105 178.736 176.600 0.052 0.000 1.050 227 K CA 1.330 57.598 56.287 -0.031 0.000 0.945 227 K CB -0.054 32.407 32.500 -0.065 0.000 0.732 227 K HN 0.329 nan 8.250 nan 0.000 0.451 228 Q N 0.796 120.594 119.800 -0.003 0.000 2.049 228 Q HA -0.116 4.249 4.340 0.043 0.000 0.198 228 Q C 1.692 177.700 176.000 0.013 0.000 0.971 228 Q CA 1.847 57.648 55.803 -0.002 0.000 0.833 228 Q CB -0.059 28.655 28.738 -0.040 0.000 0.896 228 Q HN 0.569 nan 8.270 nan 0.000 0.434 229 Q N -0.986 118.808 119.800 -0.011 0.000 2.500 229 Q HA -0.123 4.243 4.340 0.043 0.000 0.213 229 Q C 1.532 177.586 176.000 0.091 0.000 0.974 229 Q CA 0.816 56.631 55.803 0.020 0.000 0.918 229 Q CB -0.292 28.437 28.738 -0.016 0.000 0.980 229 Q HN 0.422 nan 8.270 nan 0.000 0.505 230 F N 2.516 122.440 119.950 -0.043 0.000 2.123 230 F HA -0.038 4.515 4.527 0.042 0.000 0.289 230 F C 1.568 177.318 175.800 -0.083 0.000 1.099 230 F CA 1.175 59.147 58.000 -0.047 0.000 1.234 230 F CB 0.104 39.073 39.000 -0.053 0.000 1.034 230 F HN -0.095 nan 8.300 nan 0.000 0.479 231 D N 0.090 120.520 120.400 0.050 0.000 2.182 231 D HA -0.211 4.455 4.640 0.043 0.000 0.201 231 D C 1.946 178.170 176.300 -0.128 0.000 0.986 231 D CA 1.471 55.423 54.000 -0.081 0.000 0.847 231 D CB -0.301 40.511 40.800 0.020 0.000 0.942 231 D HN 0.412 nan 8.370 nan 0.000 0.467 232 Q N 0.976 120.734 119.800 -0.071 0.000 2.165 232 Q HA -0.070 4.296 4.340 0.043 0.000 0.197 232 Q C 1.900 177.863 176.000 -0.063 0.000 0.952 232 Q CA 1.346 57.122 55.803 -0.044 0.000 0.848 232 Q CB -0.131 28.605 28.738 -0.003 0.000 0.931 232 Q HN 0.192 nan 8.270 nan 0.000 0.470 233 E N 0.213 120.376 120.200 -0.061 0.000 2.070 233 E HA -0.203 4.173 4.350 0.043 0.000 0.197 233 E C 1.792 178.308 176.600 -0.141 0.000 1.004 233 E CA 1.880 58.257 56.400 -0.038 0.000 0.805 233 E CB -0.312 29.398 29.700 0.018 0.000 0.744 233 E HN 0.557 nan 8.360 nan 0.000 0.451 234 I N 0.520 120.913 120.570 -0.295 0.000 2.286 234 I HA -0.246 3.949 4.170 0.043 0.000 0.248 234 I C 2.703 178.727 176.117 -0.154 0.000 1.115 234 I CA 1.124 62.202 61.300 -0.370 0.000 1.392 234 I CB -0.282 37.355 38.000 -0.604 0.000 1.065 234 I HN 0.134 nan 8.210 nan 0.000 0.418 235 K N 0.722 121.055 120.400 -0.111 0.000 2.103 235 K HA -0.114 4.232 4.320 0.043 0.000 0.204 235 K C 2.109 178.697 176.600 -0.019 0.000 1.052 235 K CA 1.061 57.333 56.287 -0.026 0.000 0.945 235 K CB 0.134 32.624 32.500 -0.018 0.000 0.722 235 K HN 0.117 nan 8.250 nan 0.000 0.443 236 V N 1.460 121.317 119.914 -0.096 0.000 2.343 236 V HA -0.263 3.882 4.120 0.043 0.000 0.247 236 V C 2.380 178.372 176.094 -0.170 0.000 1.051 236 V CA 1.439 63.601 62.300 -0.231 0.000 1.036 236 V CB -0.265 31.346 31.823 -0.353 0.000 0.654 236 V HN 0.385 nan 8.190 nan 0.000 0.451 237 M N -0.575 118.974 119.600 -0.085 0.000 2.349 237 M HA 0.034 4.540 4.480 0.043 0.000 0.266 237 M C 2.311 178.781 176.300 0.284 0.000 1.076 237 M CA 1.624 56.936 55.300 0.020 0.000 1.126 237 M CB -1.097 31.470 32.600 -0.055 0.000 1.392 237 M HN 0.403 nan 8.290 nan 0.000 0.440 238 A N 0.295 123.311 122.820 0.328 0.000 2.015 238 A HA -0.113 4.233 4.320 0.043 0.000 0.219 238 A C 2.078 179.757 177.584 0.158 0.000 1.163 238 A CA 1.480 53.738 52.037 0.368 0.000 0.646 238 A CB -0.196 18.995 19.000 0.317 0.000 0.806 238 A HN 0.348 nan 8.150 nan 0.000 0.448 239 K N -2.029 118.444 120.400 0.121 0.000 2.355 239 K HA 0.237 4.582 4.320 0.043 0.000 0.198 239 K C -0.503 176.192 176.600 0.159 0.000 1.039 239 K CA 0.255 56.609 56.287 0.112 0.000 1.075 239 K CB 0.650 33.212 32.500 0.102 0.000 0.870 239 K HN 0.323 nan 8.250 nan 0.000 0.540 240 C N 2.302 121.692 119.300 0.150 0.000 2.357 240 C HA 0.385 4.871 4.460 0.043 0.000 0.300 240 C C -0.662 174.441 174.990 0.188 0.000 1.074 240 C CA -0.978 58.217 59.018 0.295 0.000 1.566 240 C CB -0.451 27.359 27.740 0.117 0.000 1.791 240 C HN 0.331 nan 8.230 nan 0.000 0.415 241 Q N 2.670 122.570 119.800 0.166 0.000 2.290 241 Q HA 0.528 4.894 4.340 0.043 0.000 0.259 241 Q C -0.417 175.453 176.000 -0.218 0.000 0.941 241 Q CA -0.071 55.738 55.803 0.010 0.000 0.912 241 Q CB 1.858 30.619 28.738 0.038 0.000 1.244 241 Q HN 0.798 nan 8.270 nan 0.000 0.441 242 H N 1.152 120.010 119.070 -0.355 0.000 3.094 242 H HA -0.008 4.573 4.556 0.042 0.000 0.335 242 H C -0.086 175.095 175.328 -0.245 0.000 1.254 242 H CA -0.126 55.611 56.048 -0.518 0.000 1.240 242 H CB 1.490 30.644 29.762 -1.014 0.000 1.936 242 H HN 0.889 nan 8.280 nan 0.000 0.536 243 E N 1.823 121.705 120.200 -0.530 0.000 2.265 243 E HA -0.145 4.231 4.350 0.043 0.000 0.196 243 E C -0.062 176.524 176.600 -0.025 0.000 0.996 243 E CA 1.406 57.665 56.400 -0.235 0.000 0.832 243 E CB -0.022 29.509 29.700 -0.283 0.000 0.756 243 E HN 0.441 nan 8.360 nan 0.000 0.491 244 N N 0.383 119.207 118.700 0.208 0.000 2.251 244 N HA 0.235 5.001 4.740 0.043 0.000 0.217 244 N C -0.957 174.648 175.510 0.157 0.000 1.124 244 N CA -0.111 53.050 53.050 0.185 0.000 0.843 244 N CB 0.573 39.172 38.487 0.188 0.000 1.024 244 N HN 0.052 nan 8.380 nan 0.000 0.501 245 L N 0.819 122.141 121.223 0.166 0.000 2.362 245 L HA 0.466 4.832 4.340 0.043 0.000 0.275 245 L C -0.068 176.921 176.870 0.197 0.000 0.998 245 L CA -1.167 53.803 54.840 0.216 0.000 0.820 245 L CB 2.174 44.323 42.059 0.151 0.000 1.270 245 L HN -0.160 nan 8.230 nan 0.000 0.415 246 V N 2.295 122.354 119.914 0.241 0.000 2.681 246 V HA -0.124 4.022 4.120 0.043 0.000 0.306 246 V C 0.627 176.876 176.094 0.260 0.000 1.077 246 V CA 0.447 62.862 62.300 0.191 0.000 1.224 246 V CB 0.706 32.588 31.823 0.098 0.000 0.879 246 V HN 0.776 nan 8.190 nan 0.000 0.494 247 E N 4.204 124.538 120.200 0.223 0.000 2.227 247 E HA 0.382 4.757 4.350 0.043 0.000 0.282 247 E C -0.788 175.991 176.600 0.299 0.000 1.015 247 E CA -0.895 55.645 56.400 0.233 0.000 0.823 247 E CB 1.422 31.223 29.700 0.169 0.000 1.081 247 E HN 0.546 nan 8.360 nan 0.000 0.396 248 L N 5.305 126.676 121.223 0.246 0.000 2.305 248 L HA 0.203 4.569 4.340 0.043 0.000 0.281 248 L C -0.029 176.929 176.870 0.146 0.000 1.085 248 L CA 0.223 55.084 54.840 0.034 0.000 0.813 248 L CB 0.926 42.786 42.059 -0.332 0.000 1.157 248 L HN 0.815 nan 8.230 nan 0.000 0.436 249 L N 4.260 125.549 121.223 0.109 0.000 2.470 249 L HA 0.526 4.891 4.340 0.043 0.000 0.219 249 L C 0.922 178.005 176.870 0.356 0.000 1.071 249 L CA 0.444 55.446 54.840 0.270 0.000 0.850 249 L CB 0.016 42.214 42.059 0.230 0.000 1.040 249 L HN 0.848 nan 8.230 nan 0.000 0.475 250 G N -0.312 108.617 108.800 0.216 0.000 2.325 250 G HA2 0.402 4.388 3.960 0.043 0.000 0.295 250 G HA3 0.402 4.388 3.960 0.043 0.000 0.295 250 G C -1.971 173.065 174.900 0.227 0.000 1.274 250 G CA -0.254 45.016 45.100 0.282 0.000 0.857 250 G HN -0.059 nan 8.290 nan 0.000 0.499 251 F N -2.052 118.057 119.950 0.265 0.000 2.773 251 F HA 0.880 5.432 4.527 0.042 0.000 0.314 251 F C -0.785 175.213 175.800 0.330 0.000 1.160 251 F CA -1.037 57.080 58.000 0.195 0.000 0.920 251 F CB 1.571 40.590 39.000 0.032 0.000 1.323 251 F HN 0.867 nan 8.300 nan 0.000 0.457 252 S N 0.279 116.349 115.700 0.617 0.000 2.614 252 S HA 0.589 5.085 4.470 0.043 0.000 0.288 252 S C -0.765 174.089 174.600 0.424 0.000 1.137 252 S CA -0.053 58.416 58.200 0.449 0.000 0.992 252 S CB 1.661 65.067 63.200 0.343 0.000 1.026 252 S HN 0.968 nan 8.310 nan 0.000 0.486 253 S N 2.977 118.875 115.700 0.331 0.000 2.937 253 S HA 0.243 4.739 4.470 0.043 0.000 0.252 253 S C -0.728 173.881 174.600 0.015 0.000 1.022 253 S CA -0.334 57.917 58.200 0.085 0.000 1.079 253 S CB -0.053 63.268 63.200 0.201 0.000 1.035 253 S HN 0.788 nan 8.310 nan 0.000 0.594 254 D N 2.864 123.294 120.400 0.051 0.000 2.503 254 D HA 0.364 5.029 4.640 0.043 0.000 0.280 254 D C 1.339 177.587 176.300 -0.086 0.000 1.405 254 D CA 1.734 55.744 54.000 0.016 0.000 1.049 254 D CB -0.196 40.650 40.800 0.077 0.000 1.127 254 D HN 0.543 nan 8.370 nan 0.000 0.551 255 G N 4.122 112.879 108.800 -0.072 0.000 2.596 255 G HA2 -0.405 3.580 3.960 0.043 0.000 0.295 255 G HA3 -0.405 3.580 3.960 0.043 0.000 0.295 255 G C 0.812 175.611 174.900 -0.168 0.000 1.240 255 G CA 0.439 45.473 45.100 -0.110 0.000 0.985 255 G HN 0.507 nan 8.290 nan 0.000 0.555 256 D N 1.680 121.960 120.400 -0.199 0.000 2.355 256 D HA 0.195 4.861 4.640 0.043 0.000 0.218 256 D C 0.357 176.479 176.300 -0.297 0.000 1.004 256 D CA 0.525 54.394 54.000 -0.219 0.000 0.880 256 D CB 0.105 40.800 40.800 -0.175 0.000 0.911 256 D HN 0.364 nan 8.370 nan 0.000 0.528 257 D N 0.876 121.034 120.400 -0.403 0.000 2.312 257 D HA 0.192 4.858 4.640 0.043 0.000 0.252 257 D C -0.088 176.012 176.300 -0.335 0.000 1.150 257 D CA 0.142 53.838 54.000 -0.506 0.000 0.870 257 D CB 1.564 41.703 40.800 -1.102 0.000 1.153 257 D HN 0.077 nan 8.370 nan 0.000 0.457 258 L N 2.550 123.610 121.223 -0.272 0.000 2.376 258 L HA 0.451 4.816 4.340 0.043 0.000 0.275 258 L C -0.658 176.223 176.870 0.019 0.000 0.987 258 L CA -0.720 53.945 54.840 -0.292 0.000 0.828 258 L CB 1.916 43.613 42.059 -0.603 0.000 1.249 258 L HN 0.328 nan 8.230 nan 0.000 0.409 259 C N 3.742 123.181 119.300 0.231 0.000 2.712 259 C HA 0.709 5.195 4.460 0.043 0.000 0.308 259 C C -0.194 175.024 174.990 0.380 0.000 1.201 259 C CA -0.819 58.383 59.018 0.308 0.000 1.554 259 C CB 2.047 29.961 27.740 0.291 0.000 2.117 259 C HN 0.627 nan 8.230 nan 0.000 0.480 260 L N 2.272 123.633 121.223 0.229 0.000 2.362 260 L HA 0.724 5.089 4.340 0.043 0.000 0.275 260 L C -0.813 175.944 176.870 -0.189 0.000 0.998 260 L CA -0.503 54.320 54.840 -0.029 0.000 0.820 260 L CB 1.710 43.696 42.059 -0.122 0.000 1.270 260 L HN 0.391 nan 8.230 nan 0.000 0.415 261 V N 3.037 122.774 119.914 -0.295 0.000 2.384 261 V HA 0.452 4.597 4.120 0.043 0.000 0.287 261 V C -0.841 175.090 176.094 -0.271 0.000 1.020 261 V CA -0.613 61.573 62.300 -0.189 0.000 0.850 261 V CB 1.077 32.829 31.823 -0.118 0.000 0.987 261 V HN 0.441 nan 8.190 nan 0.000 0.436 262 Y N 1.951 122.300 120.300 0.081 0.000 2.549 262 Y HA 0.573 5.147 4.550 0.041 0.000 0.339 262 Y C 0.372 176.331 175.900 0.100 0.000 1.053 262 Y CA -1.322 56.833 58.100 0.092 0.000 1.105 262 Y CB 1.467 39.975 38.460 0.081 0.000 1.258 262 Y HN 0.333 nan 8.280 nan 0.000 0.478 263 V N 2.240 122.320 119.914 0.277 0.000 2.644 263 V HA -0.235 3.910 4.120 0.043 0.000 0.305 263 V C -0.256 175.961 176.094 0.206 0.000 1.053 263 V CA 0.247 62.670 62.300 0.205 0.000 1.186 263 V CB -0.619 31.295 31.823 0.152 0.000 0.895 263 V HN 0.679 nan 8.190 nan 0.000 0.490 264 Y N 6.269 126.596 120.300 0.045 0.000 2.377 264 Y HA 0.361 4.936 4.550 0.042 0.000 0.330 264 Y C 0.300 176.190 175.900 -0.018 0.000 1.108 264 Y CA -0.718 57.384 58.100 0.003 0.000 1.308 264 Y CB 0.848 39.294 38.460 -0.025 0.000 1.216 264 Y HN 0.493 nan 8.280 nan 0.000 0.518 265 M N 9.485 128.697 119.600 -0.646 0.000 2.060 265 M HA 0.235 4.741 4.480 0.043 0.000 0.342 265 M C -2.031 173.737 176.300 -0.887 0.000 1.031 265 M CA -3.093 51.864 55.300 -0.571 0.000 0.981 265 M CB 0.560 32.969 32.600 -0.318 0.000 1.376 265 M HN 0.496 nan 8.290 nan 0.000 0.397 266 P HA -0.066 nan 4.420 nan 0.000 0.222 266 P C 0.674 177.756 177.300 -0.364 0.000 1.147 266 P CA 1.228 63.956 63.100 -0.620 0.000 0.790 266 P CB 0.297 31.851 31.700 -0.243 0.000 0.780 267 N N -0.554 117.907 118.700 -0.399 0.000 2.383 267 N HA 0.081 4.847 4.740 0.043 0.000 0.192 267 N C 1.260 176.655 175.510 -0.191 0.000 1.141 267 N CA 0.967 53.815 53.050 -0.338 0.000 0.851 267 N CB 0.145 38.226 38.487 -0.677 0.000 0.976 267 N HN 0.122 nan 8.380 nan 0.000 0.465 268 G N 0.952 109.628 108.800 -0.206 0.000 2.569 268 G HA2 -0.299 3.687 3.960 0.043 0.000 0.259 268 G HA3 -0.299 3.687 3.960 0.043 0.000 0.259 268 G C -0.100 174.741 174.900 -0.098 0.000 1.263 268 G CA 0.081 45.103 45.100 -0.128 0.000 0.928 268 G HN 0.457 nan 8.290 nan 0.000 0.572 269 S N -0.618 115.044 115.700 -0.063 0.000 2.610 269 S HA 0.537 5.033 4.470 0.043 0.000 0.273 269 S C 1.440 176.033 174.600 -0.012 0.000 1.274 269 S CA 0.290 58.459 58.200 -0.051 0.000 1.023 269 S CB 1.760 64.924 63.200 -0.060 0.000 0.962 269 S HN 1.913 nan 8.310 nan 0.000 0.523 270 L N 2.142 123.361 121.223 -0.007 0.000 2.043 270 L HA -0.037 4.328 4.340 0.043 0.000 0.212 270 L C 2.097 178.981 176.870 0.022 0.000 1.075 270 L CA 1.801 56.653 54.840 0.019 0.000 0.752 270 L CB -1.149 40.916 42.059 0.011 0.000 0.891 270 L HN 0.878 nan 8.230 nan 0.000 0.432 271 L N -0.333 120.896 121.223 0.010 0.000 1.989 271 L HA -0.251 4.114 4.340 0.043 0.000 0.211 271 L C 2.092 178.978 176.870 0.027 0.000 1.071 271 L CA 2.243 57.098 54.840 0.025 0.000 0.749 271 L CB -0.949 41.121 42.059 0.019 0.000 0.890 271 L HN 0.337 nan 8.230 nan 0.000 0.431 272 D N -0.893 119.517 120.400 0.017 0.000 2.144 272 D HA -0.158 4.508 4.640 0.043 0.000 0.199 272 D C 2.282 178.605 176.300 0.038 0.000 0.984 272 D CA 0.777 54.790 54.000 0.023 0.000 0.834 272 D CB -0.200 40.607 40.800 0.012 0.000 0.955 272 D HN 0.163 nan 8.370 nan 0.000 0.465 273 R N 0.323 120.854 120.500 0.051 0.000 2.115 273 R HA 0.098 4.463 4.340 0.043 0.000 0.226 273 R C 2.380 178.713 176.300 0.056 0.000 1.100 273 R CA 0.239 56.384 56.100 0.075 0.000 0.980 273 R CB -0.864 29.514 30.300 0.129 0.000 0.875 273 R HN 0.283 nan 8.270 nan 0.000 0.445 274 L N 0.444 121.695 121.223 0.046 0.000 2.201 274 L HA -0.086 4.280 4.340 0.043 0.000 0.212 274 L C 1.783 178.677 176.870 0.040 0.000 1.105 274 L CA 1.529 56.394 54.840 0.041 0.000 0.775 274 L CB -0.354 41.730 42.059 0.041 0.000 0.913 274 L HN 0.174 nan 8.230 nan 0.000 0.440 275 S N -2.417 113.306 115.700 0.038 0.000 2.556 275 S HA -0.011 4.485 4.470 0.043 0.000 0.216 275 S C 1.055 175.676 174.600 0.034 0.000 0.970 275 S CA -0.026 58.195 58.200 0.036 0.000 0.912 275 S CB -0.503 62.717 63.200 0.034 0.000 0.790 275 S HN 0.439 nan 8.310 nan 0.000 0.504 276 C N 0.908 120.231 119.300 0.038 0.000 4.268 276 C HA -0.147 4.338 4.460 0.043 0.000 0.299 276 C C 0.480 175.492 174.990 0.036 0.000 1.429 276 C CA -0.228 58.813 59.018 0.039 0.000 2.018 276 C CB -3.163 24.597 27.740 0.033 0.000 1.277 276 C HN 0.812 nan 8.230 nan 0.000 0.767 277 L N 1.849 123.093 121.223 0.035 0.000 2.559 277 L HA 0.223 4.588 4.340 0.043 0.000 0.282 277 L C 1.077 177.966 176.870 0.033 0.000 1.232 277 L CA 1.630 56.488 54.840 0.031 0.000 0.885 277 L CB 0.190 42.265 42.059 0.026 0.000 1.131 277 L HN 0.490 nan 8.230 nan 0.000 0.498 278 D N 3.488 123.905 120.400 0.029 0.000 3.012 278 D HA -0.205 4.460 4.640 0.043 0.000 0.222 278 D C 0.929 177.249 176.300 0.033 0.000 1.167 278 D CA 1.300 55.319 54.000 0.030 0.000 0.854 278 D CB -1.460 39.358 40.800 0.031 0.000 1.107 278 D HN 1.262 nan 8.370 nan 0.000 0.421 279 G N -0.595 108.225 108.800 0.033 0.000 2.137 279 G HA2 -0.272 3.714 3.960 0.043 0.000 0.237 279 G HA3 -0.272 3.714 3.960 0.043 0.000 0.237 279 G C 0.449 175.373 174.900 0.041 0.000 1.002 279 G CA 0.876 45.996 45.100 0.033 0.000 0.702 279 G HN 0.921 nan 8.290 nan 0.000 0.515 280 T N -0.242 114.342 114.554 0.049 0.000 2.899 280 T HA 0.632 5.007 4.350 0.043 0.000 0.295 280 T C -1.676 173.056 174.700 0.053 0.000 1.033 280 T CA -1.066 61.073 62.100 0.065 0.000 1.084 280 T CB 2.202 71.124 68.868 0.089 0.000 0.979 280 T HN 0.220 nan 8.240 nan 0.000 0.532 281 P HA 0.329 nan 4.420 nan 0.000 0.275 281 P C -2.628 174.680 177.300 0.014 0.000 1.228 281 P CA -1.587 61.529 63.100 0.027 0.000 0.786 281 P CB -0.786 30.926 31.700 0.019 0.000 0.927 282 P HA 0.045 nan 4.420 nan 0.000 0.264 282 P C -0.120 177.164 177.300 -0.028 0.000 1.179 282 P CA 0.445 63.548 63.100 0.005 0.000 0.763 282 P CB 0.215 31.923 31.700 0.014 0.000 0.806 283 L N 1.924 123.124 121.223 -0.038 0.000 2.380 283 L HA 0.138 4.503 4.340 0.043 0.000 0.273 283 L C 1.203 178.051 176.870 -0.036 0.000 1.138 283 L CA -0.210 54.570 54.840 -0.100 0.000 0.832 283 L CB 0.346 42.346 42.059 -0.098 0.000 1.124 283 L HN 0.479 nan 8.230 nan 0.000 0.454 284 S N 2.481 118.150 115.700 -0.051 0.000 2.600 284 S HA -0.018 4.478 4.470 0.043 0.000 0.265 284 S C 0.939 175.598 174.600 0.097 0.000 1.325 284 S CA -0.626 57.600 58.200 0.043 0.000 1.002 284 S CB 0.661 63.884 63.200 0.038 0.000 0.921 284 S HN 0.861 nan 8.310 nan 0.000 0.554 285 W N 2.112 123.412 121.300 -0.001 0.000 2.338 285 W HA -0.238 4.447 4.660 0.042 0.000 0.304 285 W C 2.147 178.678 176.519 0.019 0.000 1.212 285 W CA 2.040 59.389 57.345 0.007 0.000 1.264 285 W CB -0.627 28.844 29.460 0.018 0.000 1.142 285 W HN 1.023 nan 8.180 nan 0.000 0.512 286 H N 0.414 119.423 119.070 -0.103 0.000 2.319 286 H HA -0.250 4.332 4.556 0.043 0.000 0.299 286 H C 2.197 177.379 175.328 -0.242 0.000 1.092 286 H CA 2.290 58.221 56.048 -0.195 0.000 1.302 286 H CB -0.356 29.370 29.762 -0.060 0.000 1.373 286 H HN 0.157 nan 8.280 nan 0.000 0.497 287 M N 0.947 120.432 119.600 -0.192 0.000 2.117 287 M HA -0.104 4.402 4.480 0.043 0.000 0.262 287 M C 2.495 178.617 176.300 -0.297 0.000 1.065 287 M CA 1.336 56.485 55.300 -0.252 0.000 1.114 287 M CB -0.165 32.291 32.600 -0.239 0.000 1.361 287 M HN 0.119 nan 8.290 nan 0.000 0.408 288 R N -1.293 119.018 120.500 -0.314 0.000 2.105 288 R HA -0.178 4.188 4.340 0.043 0.000 0.239 288 R C 2.280 178.304 176.300 -0.459 0.000 1.135 288 R CA 1.697 57.595 56.100 -0.337 0.000 0.967 288 R CB -1.057 29.064 30.300 -0.299 0.000 0.861 288 R HN 0.448 nan 8.270 nan 0.000 0.442 289 C N 0.649 119.543 119.300 -0.677 0.000 2.446 289 C HA -0.028 4.458 4.460 0.043 0.000 0.277 289 C C 2.400 177.182 174.990 -0.347 0.000 1.275 289 C CA 0.485 59.151 59.018 -0.588 0.000 1.727 289 C CB -0.484 26.857 27.740 -0.666 0.000 2.010 289 C HN 0.441 nan 8.230 nan 0.000 0.486 290 K N 0.719 120.903 120.400 -0.359 0.000 2.057 290 K HA -0.045 4.300 4.320 0.043 0.000 0.206 290 K C 1.778 178.302 176.600 -0.125 0.000 1.050 290 K CA 1.227 57.377 56.287 -0.229 0.000 0.935 290 K CB -0.337 32.012 32.500 -0.252 0.000 0.715 290 K HN 0.520 nan 8.250 nan 0.000 0.439 291 I N 1.278 121.775 120.570 -0.122 0.000 2.179 291 I HA -0.288 3.908 4.170 0.043 0.000 0.242 291 I C 2.565 178.677 176.117 -0.009 0.000 1.088 291 I CA 1.187 62.460 61.300 -0.045 0.000 1.357 291 I CB -0.407 37.572 38.000 -0.034 0.000 1.051 291 I HN 0.112 nan 8.210 nan 0.000 0.409 292 A N 0.197 122.991 122.820 -0.043 0.000 1.908 292 A HA -0.277 4.069 4.320 0.043 0.000 0.218 292 A C 2.253 179.923 177.584 0.144 0.000 1.181 292 A CA 1.755 53.828 52.037 0.061 0.000 0.627 292 A CB -0.645 18.319 19.000 -0.059 0.000 0.818 292 A HN 0.493 nan 8.150 nan 0.000 0.445 293 Q N -0.814 119.000 119.800 0.023 0.000 2.079 293 Q HA -0.065 4.300 4.340 0.043 0.000 0.200 293 Q C 2.261 178.269 176.000 0.012 0.000 0.974 293 Q CA 1.189 57.001 55.803 0.016 0.000 0.840 293 Q CB -0.481 28.241 28.738 -0.027 0.000 0.898 293 Q HN 0.668 nan 8.270 nan 0.000 0.430 294 G N 0.939 109.744 108.800 0.008 0.000 2.446 294 G HA2 -0.271 3.715 3.960 0.043 0.000 0.217 294 G HA3 -0.271 3.715 3.960 0.043 0.000 0.217 294 G C 1.528 176.432 174.900 0.007 0.000 1.168 294 G CA 0.930 46.041 45.100 0.017 0.000 0.771 294 G HN 0.422 nan 8.290 nan 0.000 0.551 295 A N 1.210 124.044 122.820 0.023 0.000 1.908 295 A HA 0.204 4.550 4.320 0.043 0.000 0.218 295 A C 2.836 180.269 177.584 -0.252 0.000 1.181 295 A CA 2.446 54.472 52.037 -0.017 0.000 0.627 295 A CB -0.862 18.247 19.000 0.180 0.000 0.818 295 A HN 0.851 nan 8.150 nan 0.000 0.445 296 A N 0.249 122.882 122.820 -0.311 0.000 1.902 296 A HA -0.233 4.113 4.320 0.043 0.000 0.217 296 A C 1.884 179.295 177.584 -0.288 0.000 1.181 296 A CA 1.736 53.469 52.037 -0.506 0.000 0.623 296 A CB -0.946 17.899 19.000 -0.258 0.000 0.818 296 A HN 0.740 nan 8.150 nan 0.000 0.443 297 N N -0.412 118.205 118.700 -0.138 0.000 2.104 297 N HA -0.125 4.640 4.740 0.043 0.000 0.190 297 N C 1.835 177.231 175.510 -0.190 0.000 1.024 297 N CA 0.887 53.892 53.050 -0.075 0.000 0.853 297 N CB -0.302 38.223 38.487 0.062 0.000 1.008 297 N HN 0.511 nan 8.380 nan 0.000 0.424 298 G N 1.427 110.121 108.800 -0.177 0.000 2.404 298 G HA2 -0.181 3.805 3.960 0.043 0.000 0.215 298 G HA3 -0.181 3.805 3.960 0.043 0.000 0.215 298 G C 1.483 176.278 174.900 -0.175 0.000 1.174 298 G CA 0.468 45.444 45.100 -0.205 0.000 0.780 298 G HN 0.180 nan 8.290 nan 0.000 0.537 299 I N 0.998 121.415 120.570 -0.256 0.000 2.286 299 I HA -0.195 4.001 4.170 0.043 0.000 0.248 299 I C 2.569 178.442 176.117 -0.407 0.000 1.115 299 I CA 1.274 62.359 61.300 -0.359 0.000 1.392 299 I CB -0.298 37.375 38.000 -0.546 0.000 1.065 299 I HN 0.174 nan 8.210 nan 0.000 0.418 300 N N 1.222 119.737 118.700 -0.308 0.000 2.069 300 N HA -0.285 4.480 4.740 0.043 0.000 0.191 300 N C 1.851 177.297 175.510 -0.107 0.000 1.031 300 N CA 1.690 54.626 53.050 -0.191 0.000 0.852 300 N CB -0.347 38.069 38.487 -0.119 0.000 1.018 300 N HN 0.280 nan 8.380 nan 0.000 0.423 301 F N 0.799 120.585 119.950 -0.273 0.000 2.102 301 F HA -0.032 4.520 4.527 0.043 0.000 0.298 301 F C 1.961 177.686 175.800 -0.124 0.000 1.105 301 F CA 1.115 58.970 58.000 -0.241 0.000 1.239 301 F CB -0.390 38.313 39.000 -0.495 0.000 0.991 301 F HN 0.074 nan 8.300 nan 0.000 0.474 302 L N -0.550 120.688 121.223 0.025 0.000 1.997 302 L HA -0.340 4.025 4.340 0.043 0.000 0.216 302 L C 2.601 179.528 176.870 0.096 0.000 1.074 302 L CA 1.746 56.631 54.840 0.075 0.000 0.763 302 L CB -1.036 41.127 42.059 0.173 0.000 0.890 302 L HN 0.199 nan 8.230 nan 0.000 0.434 303 H N -0.507 118.503 119.070 -0.100 0.000 2.395 303 H HA -0.105 4.476 4.556 0.043 0.000 0.299 303 H C 2.201 177.358 175.328 -0.285 0.000 1.070 303 H CA 0.989 56.957 56.048 -0.133 0.000 1.356 303 H CB -0.161 29.548 29.762 -0.088 0.000 1.401 303 H HN 0.364 nan 8.280 nan 0.000 0.524 304 E N 0.230 120.311 120.200 -0.199 0.000 2.160 304 E HA -0.154 4.221 4.350 0.043 0.000 0.195 304 E C 0.657 176.922 176.600 -0.558 0.000 0.991 304 E CA 1.155 57.340 56.400 -0.359 0.000 0.810 304 E CB -0.082 29.433 29.700 -0.308 0.000 0.742 304 E HN 0.491 nan 8.360 nan 0.000 0.466 305 N N -0.370 118.039 118.700 -0.485 0.000 2.295 305 N HA 0.061 4.827 4.740 0.043 0.000 0.221 305 N C -1.088 174.256 175.510 -0.276 0.000 1.129 305 N CA 0.033 52.874 53.050 -0.348 0.000 0.836 305 N CB 0.277 38.600 38.487 -0.273 0.000 1.040 305 N HN 0.160 nan 8.380 nan 0.000 0.494 306 H N -1.607 117.340 119.070 -0.205 0.000 2.756 306 H HA -0.186 4.395 4.556 0.043 0.000 0.315 306 H C -0.870 174.198 175.328 -0.433 0.000 1.210 306 H CA 0.643 56.525 56.048 -0.278 0.000 1.150 306 H CB -2.279 27.313 29.762 -0.283 0.000 1.463 306 H HN 0.506 nan 8.280 nan 0.000 0.427 307 H N -0.686 118.404 119.070 0.034 0.000 2.600 307 H HA 0.550 5.132 4.556 0.043 0.000 0.357 307 H C 0.087 175.486 175.328 0.118 0.000 1.106 307 H CA -0.824 55.264 56.048 0.067 0.000 1.193 307 H CB 1.333 31.130 29.762 0.057 0.000 1.594 307 H HN 0.178 nan 8.280 nan 0.000 0.526 308 I N 2.134 122.837 120.570 0.223 0.000 2.336 308 I HA 0.086 4.282 4.170 0.043 0.000 0.292 308 I C 1.026 177.308 176.117 0.275 0.000 0.991 308 I CA -0.238 61.189 61.300 0.211 0.000 1.227 308 I CB 1.452 39.508 38.000 0.093 0.000 1.366 308 I HN 0.772 nan 8.210 nan 0.000 0.466 309 H N 6.286 125.506 119.070 0.250 0.000 2.307 309 H HA 0.063 4.644 4.556 0.042 0.000 0.303 309 H C 0.993 176.404 175.328 0.138 0.000 1.073 309 H CA 1.795 57.970 56.048 0.213 0.000 1.338 309 H CB 0.332 30.200 29.762 0.177 0.000 1.389 309 H HN 0.575 nan 8.280 nan 0.000 0.503 310 R N -1.560 119.124 120.500 0.307 0.000 3.426 310 R HA -0.167 4.199 4.340 0.043 0.000 0.478 310 R C -0.662 175.762 176.300 0.207 0.000 0.673 310 R CA 1.117 57.332 56.100 0.193 0.000 1.455 310 R CB -1.859 28.507 30.300 0.109 0.000 2.122 310 R HN 0.440 nan 8.270 nan 0.000 0.418 311 D N 0.525 121.160 120.400 0.393 0.000 3.100 311 D HA 0.220 4.886 4.640 0.043 0.000 0.350 311 D C -0.441 175.910 176.300 0.085 0.000 1.310 311 D CA -0.277 53.849 54.000 0.211 0.000 0.741 311 D CB 0.286 41.147 40.800 0.101 0.000 1.248 311 D HN 0.040 nan 8.370 nan 0.000 0.527 312 I N 2.594 123.150 120.570 -0.024 0.000 2.517 312 I HA 0.136 4.332 4.170 0.043 0.000 0.285 312 I C 0.710 176.670 176.117 -0.263 0.000 1.106 312 I CA 0.578 61.744 61.300 -0.224 0.000 1.402 312 I CB -0.243 37.700 38.000 -0.095 0.000 1.399 312 I HN 0.258 nan 8.210 nan 0.000 0.535 313 K N 2.591 122.764 120.400 -0.378 0.000 2.658 313 K HA 0.367 4.713 4.320 0.043 0.000 0.293 313 K C 0.040 176.434 176.600 -0.343 0.000 1.026 313 K CA -0.786 55.099 56.287 -0.670 0.000 0.871 313 K CB 0.708 32.402 32.500 -1.343 0.000 1.524 313 K HN 0.076 nan 8.250 nan 0.000 0.400 314 S N -0.039 115.525 115.700 -0.225 0.000 2.383 314 S HA -0.118 4.378 4.470 0.043 0.000 0.227 314 S C 1.769 176.314 174.600 -0.092 0.000 1.026 314 S CA 1.525 59.684 58.200 -0.069 0.000 0.981 314 S CB -0.489 62.733 63.200 0.037 0.000 0.818 314 S HN 0.614 nan 8.310 nan 0.000 0.472 315 A N 1.668 124.410 122.820 -0.130 0.000 2.067 315 A HA -0.024 4.322 4.320 0.043 0.000 0.219 315 A C 1.577 179.077 177.584 -0.141 0.000 1.158 315 A CA 1.168 53.136 52.037 -0.114 0.000 0.661 315 A CB -0.272 18.665 19.000 -0.105 0.000 0.801 315 A HN 0.402 nan 8.150 nan 0.000 0.452 316 N N -0.564 118.029 118.700 -0.178 0.000 2.230 316 N HA 0.237 5.002 4.740 0.043 0.000 0.202 316 N C -0.471 174.935 175.510 -0.173 0.000 1.119 316 N CA 0.191 53.131 53.050 -0.184 0.000 0.851 316 N CB 0.297 38.668 38.487 -0.193 0.000 0.990 316 N HN 0.430 nan 8.380 nan 0.000 0.497 317 I N 1.701 122.193 120.570 -0.131 0.000 2.330 317 I HA 0.226 4.422 4.170 0.043 0.000 0.286 317 I C -0.043 176.028 176.117 -0.078 0.000 1.025 317 I CA -0.446 60.799 61.300 -0.092 0.000 1.197 317 I CB 1.003 38.974 38.000 -0.050 0.000 1.358 317 I HN -0.256 nan 8.210 nan 0.000 0.467 318 L N 6.644 127.813 121.223 -0.089 0.000 2.439 318 L HA 0.523 4.889 4.340 0.043 0.000 0.259 318 L C -0.428 176.392 176.870 -0.084 0.000 1.129 318 L CA -0.737 54.042 54.840 -0.101 0.000 0.803 318 L CB 0.939 42.918 42.059 -0.134 0.000 1.161 318 L HN 0.428 nan 8.230 nan 0.000 0.462 319 L N 1.389 122.537 121.223 -0.124 0.000 2.406 319 L HA 0.291 4.656 4.340 0.043 0.000 0.270 319 L C -0.659 176.050 176.870 -0.269 0.000 0.982 319 L CA -0.848 53.906 54.840 -0.144 0.000 0.843 319 L CB 1.650 43.657 42.059 -0.087 0.000 1.225 319 L HN 0.621 nan 8.230 nan 0.000 0.412 320 D N 1.232 121.493 120.400 -0.231 0.000 2.414 320 D HA -0.055 4.610 4.640 0.043 0.000 0.259 320 D C 0.974 177.056 176.300 -0.364 0.000 1.269 320 D CA -0.303 53.543 54.000 -0.257 0.000 1.028 320 D CB 0.830 41.542 40.800 -0.147 0.000 1.093 320 D HN 0.537 nan 8.370 nan 0.000 0.545 321 E N -0.521 119.521 120.200 -0.264 0.000 2.130 321 E HA -0.182 4.194 4.350 0.043 0.000 0.196 321 E C 1.611 178.067 176.600 -0.239 0.000 0.998 321 E CA 1.946 58.193 56.400 -0.254 0.000 0.806 321 E CB -0.516 29.116 29.700 -0.113 0.000 0.738 321 E HN 0.513 nan 8.360 nan 0.000 0.459 322 A N -1.073 121.673 122.820 -0.123 0.000 2.278 322 A HA 0.184 4.529 4.320 0.043 0.000 0.212 322 A C 0.136 177.830 177.584 0.183 0.000 1.213 322 A CA 0.190 52.250 52.037 0.038 0.000 0.840 322 A CB -0.567 18.459 19.000 0.043 0.000 0.866 322 A HN 0.428 nan 8.150 nan 0.000 0.489 323 F N -1.244 118.688 119.950 -0.031 0.000 3.018 323 F HA -0.186 4.367 4.527 0.043 0.000 0.287 323 F C 0.571 176.345 175.800 -0.042 0.000 0.813 323 F CA 0.769 58.746 58.000 -0.038 0.000 1.209 323 F CB -2.591 36.390 39.000 -0.032 0.000 1.321 323 F HN 0.090 nan 8.300 nan 0.000 0.477 324 T N 1.158 115.749 114.554 0.061 0.000 2.834 324 T HA 0.514 4.889 4.350 0.043 0.000 0.298 324 T C 0.660 175.367 174.700 0.011 0.000 0.966 324 T CA 0.273 62.389 62.100 0.027 0.000 1.141 324 T CB 0.976 69.843 68.868 -0.003 0.000 0.905 324 T HN 0.517 nan 8.240 nan 0.000 0.535 325 A N 4.685 127.518 122.820 0.022 0.000 2.450 325 A HA 0.413 4.759 4.320 0.043 0.000 0.255 325 A C 0.314 177.904 177.584 0.010 0.000 1.096 325 A CA -0.267 51.778 52.037 0.014 0.000 0.778 325 A CB 0.224 19.239 19.000 0.024 0.000 1.031 325 A HN 0.602 nan 8.150 nan 0.000 0.494 326 K N 3.779 124.175 120.400 -0.006 0.000 2.483 326 K HA 0.311 4.656 4.320 0.043 0.000 0.256 326 K C -0.708 175.889 176.600 -0.005 0.000 0.961 326 K CA -0.523 55.770 56.287 0.010 0.000 0.873 326 K CB 1.378 33.873 32.500 -0.008 0.000 1.107 326 K HN 0.586 nan 8.250 nan 0.000 0.432 327 I N 2.910 123.502 120.570 0.037 0.000 2.598 327 I HA -0.007 4.188 4.170 0.043 0.000 0.284 327 I C 1.159 177.257 176.117 -0.032 0.000 1.140 327 I CA 0.497 61.794 61.300 -0.005 0.000 1.420 327 I CB -0.141 37.901 38.000 0.070 0.000 1.387 327 I HN 0.562 nan 8.210 nan 0.000 0.553 328 S N 4.334 119.882 115.700 -0.254 0.000 2.751 328 S HA 0.518 5.013 4.470 0.043 0.000 0.310 328 S C -0.474 173.710 174.600 -0.694 0.000 1.128 328 S CA -0.768 57.153 58.200 -0.465 0.000 0.931 328 S CB 2.250 65.253 63.200 -0.329 0.000 1.177 328 S HN 0.654 nan 8.310 nan 0.000 0.530 329 D N 0.238 120.231 120.400 -0.679 0.000 3.729 329 D HA -0.121 4.545 4.640 0.043 0.000 0.242 329 D C -1.138 174.742 176.300 -0.700 0.000 1.091 329 D CA 0.470 54.188 54.000 -0.470 0.000 1.096 329 D CB -1.262 39.383 40.800 -0.259 0.000 0.901 329 D HN 0.387 nan 8.370 nan 0.000 0.416 330 F N 0.356 120.257 119.950 -0.082 0.000 2.476 330 F HA 0.731 5.284 4.527 0.044 0.000 0.358 330 F C 2.355 178.104 175.800 -0.085 0.000 1.091 330 F CA 0.430 58.330 58.000 -0.167 0.000 1.131 330 F CB -0.158 38.778 39.000 -0.106 0.000 1.653 330 F HN 0.306 nan 8.300 nan 0.000 0.518 331 G N 0.399 109.285 108.800 0.144 0.000 4.365 331 G HA2 -0.332 3.654 3.960 0.043 0.000 0.214 331 G HA3 -0.332 3.654 3.960 0.043 0.000 0.214 331 G C 1.182 176.117 174.900 0.058 0.000 1.450 331 G CA 0.262 45.409 45.100 0.078 0.000 0.937 331 G HN 0.998 nan 8.290 nan 0.000 0.625 332 L N 1.060 122.325 121.223 0.069 0.000 2.556 332 L HA 0.538 4.904 4.340 0.043 0.000 0.230 332 L C 1.650 178.542 176.870 0.037 0.000 1.163 332 L CA 1.250 56.130 54.840 0.066 0.000 0.819 332 L CB -0.937 41.197 42.059 0.125 0.000 0.939 332 L HN 1.221 nan 8.230 nan 0.000 0.452 333 A N 1.093 123.927 122.820 0.023 0.000 2.507 333 A HA 0.386 4.732 4.320 0.043 0.000 0.235 333 A C 0.339 177.991 177.584 0.113 0.000 1.070 333 A CA 0.040 52.118 52.037 0.068 0.000 0.768 333 A CB 0.205 19.264 19.000 0.098 0.000 1.011 333 A HN 0.471 nan 8.150 nan 0.000 0.502 334 R N -0.122 120.468 120.500 0.149 0.000 2.837 334 R HA 0.656 5.022 4.340 0.043 0.000 0.271 334 R C -0.013 176.374 176.300 0.144 0.000 0.993 334 R CA -0.187 55.989 56.100 0.127 0.000 0.931 334 R CB 1.899 32.241 30.300 0.071 0.000 1.206 334 R HN 0.911 nan 8.270 nan 0.000 0.474 335 A N 0.802 123.658 122.820 0.060 0.000 2.296 335 A HA 0.498 4.843 4.320 0.043 0.000 0.264 335 A C 0.298 177.852 177.584 -0.050 0.000 1.097 335 A CA 0.019 52.015 52.037 -0.069 0.000 0.811 335 A CB 0.544 19.481 19.000 -0.105 0.000 1.072 335 A HN 0.728 nan 8.150 nan 0.000 0.495 343 V N 3.038 122.946 119.914 -0.010 0.000 2.614 343 V HA 0.615 4.761 4.120 0.043 0.000 0.291 343 V C 0.345 176.437 176.094 -0.004 0.000 1.049 343 V CA -0.121 62.175 62.300 -0.007 0.000 1.038 343 V CB 1.184 33.003 31.823 -0.007 0.000 0.980 343 V HN 0.549 nan 8.190 nan 0.000 0.481 347 R N 2.181 122.688 120.500 0.013 0.000 2.870 347 R HA 0.591 4.956 4.340 0.043 0.000 0.254 347 R C -0.922 175.396 176.300 0.029 0.000 1.392 347 R CA -0.549 55.563 56.100 0.020 0.000 1.322 347 R CB -0.696 29.613 30.300 0.015 0.000 1.205 347 R HN 0.546 nan 8.270 nan 0.000 0.597 348 I N 4.659 125.247 120.570 0.030 0.000 2.436 348 I HA 0.054 4.250 4.170 0.043 0.000 0.289 348 I C 0.272 176.418 176.117 0.049 0.000 1.083 348 I CA -0.023 61.297 61.300 0.034 0.000 1.372 348 I CB 0.741 38.756 38.000 0.024 0.000 1.408 348 I HN 0.290 nan 8.210 nan 0.000 0.516 349 V N 4.138 124.088 119.914 0.060 0.000 3.019 349 V HA 1.107 5.252 4.120 0.043 0.000 0.317 349 V C 0.121 176.257 176.094 0.071 0.000 1.094 349 V CA 0.153 62.500 62.300 0.079 0.000 1.000 349 V CB 1.377 33.264 31.823 0.106 0.000 1.060 349 V HN 1.011 nan 8.190 nan 0.000 0.443 350 G N 1.607 110.447 108.800 0.067 0.000 2.331 350 G HA2 0.255 4.240 3.960 0.043 0.000 0.479 350 G HA3 0.255 4.240 3.960 0.043 0.000 0.479 350 G C -0.528 174.407 174.900 0.057 0.000 1.262 350 G CA -0.270 44.868 45.100 0.064 0.000 1.029 350 G HN 1.419 nan 8.290 nan 0.000 0.487 351 T N 1.209 115.816 114.554 0.088 0.000 2.833 351 T HA 0.544 4.919 4.350 0.043 0.000 0.297 351 T C 1.579 176.393 174.700 0.189 0.000 1.015 351 T CA 0.401 62.578 62.100 0.129 0.000 0.963 351 T CB 1.323 70.274 68.868 0.139 0.000 0.955 351 T HN 0.798 nan 8.240 nan 0.000 0.449 352 T N 3.021 117.644 114.554 0.116 0.000 2.594 352 T HA -0.301 4.075 4.350 0.043 0.000 0.266 352 T C 2.403 177.148 174.700 0.075 0.000 1.070 352 T CA 1.991 64.138 62.100 0.079 0.000 1.166 352 T CB -0.496 68.396 68.868 0.040 0.000 0.862 352 T HN 0.769 nan 8.240 nan 0.000 0.436 353 A N 0.142 122.990 122.820 0.047 0.000 2.042 353 A HA -0.143 4.202 4.320 0.043 0.000 0.222 353 A C 1.837 179.314 177.584 -0.179 0.000 1.167 353 A CA 1.718 53.690 52.037 -0.110 0.000 0.649 353 A CB -0.883 17.969 19.000 -0.247 0.000 0.809 353 A HN 0.766 nan 8.150 nan 0.000 0.457 354 Y N -2.052 118.290 120.300 0.071 0.000 2.467 354 Y HA 0.398 4.974 4.550 0.042 0.000 0.250 354 Y C 0.831 176.851 175.900 0.201 0.000 1.155 354 Y CA -0.420 57.750 58.100 0.116 0.000 1.249 354 Y CB 0.072 38.579 38.460 0.077 0.000 1.146 354 Y HN 0.114 nan 8.280 nan 0.000 0.524 355 M N 0.977 120.724 119.600 0.245 0.000 2.185 355 M HA 0.392 4.898 4.480 0.043 0.000 0.357 355 M C 0.476 176.705 176.300 -0.119 0.000 1.260 355 M CA -0.526 54.845 55.300 0.118 0.000 1.124 355 M CB 0.833 33.470 32.600 0.060 0.000 1.600 355 M HN 0.189 nan 8.290 nan 0.000 0.467 356 A N 5.317 127.940 122.820 -0.329 0.000 2.561 356 A HA 0.146 4.491 4.320 0.043 0.000 0.234 356 A C -1.776 175.527 177.584 -0.470 0.000 1.055 356 A CA -0.968 50.556 52.037 -0.855 0.000 0.756 356 A CB -0.566 18.212 19.000 -0.369 0.000 0.986 356 A HN 0.661 nan 8.150 nan 0.000 0.505 357 P HA -0.216 nan 4.420 nan 0.000 0.215 357 P C 1.416 178.637 177.300 -0.131 0.000 1.153 357 P CA 1.670 64.642 63.100 -0.213 0.000 0.853 357 P CB 0.073 31.680 31.700 -0.156 0.000 0.788 358 E N 0.269 120.396 120.200 -0.120 0.000 2.150 358 E HA -0.138 4.237 4.350 0.043 0.000 0.193 358 E C 1.854 178.426 176.600 -0.047 0.000 0.985 358 E CA 1.588 57.950 56.400 -0.063 0.000 0.814 358 E CB -1.139 28.535 29.700 -0.043 0.000 0.752 358 E HN 0.145 nan 8.360 nan 0.000 0.466 359 A N 1.786 124.571 122.820 -0.058 0.000 1.930 359 A HA -0.015 4.331 4.320 0.043 0.000 0.217 359 A C 2.454 180.027 177.584 -0.018 0.000 1.175 359 A CA 1.032 53.055 52.037 -0.024 0.000 0.627 359 A CB -0.680 18.317 19.000 -0.006 0.000 0.815 359 A HN 0.253 nan 8.150 nan 0.000 0.443 360 L N -1.083 120.118 121.223 -0.037 0.000 2.275 360 L HA -0.090 4.276 4.340 0.043 0.000 0.215 360 L C 2.225 179.086 176.870 -0.016 0.000 1.119 360 L CA 0.858 55.684 54.840 -0.022 0.000 0.790 360 L CB -0.254 41.784 42.059 -0.034 0.000 0.919 360 L HN 0.315 nan 8.230 nan 0.000 0.443 361 R N -0.302 120.185 120.500 -0.022 0.000 2.334 361 R HA 0.178 4.543 4.340 0.043 0.000 0.220 361 R C 1.273 177.568 176.300 -0.008 0.000 0.917 361 R CA 0.572 56.663 56.100 -0.014 0.000 1.073 361 R CB 0.341 30.630 30.300 -0.018 0.000 1.056 361 R HN 0.377 nan 8.270 nan 0.000 0.506 362 G N 0.992 109.790 108.800 -0.004 0.000 2.213 362 G HA2 -0.297 3.689 3.960 0.043 0.000 0.226 362 G HA3 -0.297 3.689 3.960 0.043 0.000 0.226 362 G C -0.001 174.900 174.900 0.003 0.000 0.992 362 G CA -0.242 44.860 45.100 0.002 0.000 0.632 362 G HN 0.405 nan 8.290 nan 0.000 0.511 363 E N 0.176 120.374 120.200 -0.002 0.000 2.398 363 E HA 0.547 4.922 4.350 0.043 0.000 0.263 363 E C -0.022 176.581 176.600 0.005 0.000 1.046 363 E CA -0.220 56.179 56.400 -0.002 0.000 0.908 363 E CB 0.338 30.033 29.700 -0.008 0.000 0.963 363 E HN 0.313 nan 8.360 nan 0.000 0.431 364 I N 3.527 124.100 120.570 0.006 0.000 2.468 364 I HA 0.234 4.430 4.170 0.043 0.000 0.284 364 I C -0.519 175.601 176.117 0.004 0.000 1.038 364 I CA -0.276 61.032 61.300 0.013 0.000 1.083 364 I CB 1.911 39.920 38.000 0.015 0.000 1.223 364 I HN 0.428 nan 8.210 nan 0.000 0.443 365 T N 5.994 120.552 114.554 0.007 0.000 2.932 365 T HA 0.406 4.781 4.350 0.043 0.000 0.318 365 T C -2.331 172.359 174.700 -0.017 0.000 1.265 365 T CA -1.448 60.646 62.100 -0.011 0.000 1.036 365 T CB 2.159 71.024 68.868 -0.005 0.000 1.209 365 T HN 0.247 nan 8.240 nan 0.000 0.484 366 P HA -0.005 nan 4.420 nan 0.000 0.225 366 P C 0.857 178.160 177.300 0.005 0.000 1.148 366 P CA 0.884 63.859 63.100 -0.207 0.000 0.779 366 P CB 0.103 31.466 31.700 -0.562 0.000 0.780 367 K N -0.299 120.119 120.400 0.030 0.000 2.362 367 K HA 0.007 4.353 4.320 0.043 0.000 0.200 367 K C 2.133 178.820 176.600 0.146 0.000 1.046 367 K CA 0.924 57.269 56.287 0.095 0.000 0.952 367 K CB -0.255 32.286 32.500 0.068 0.000 0.753 367 K HN 0.089 nan 8.250 nan 0.000 0.466 368 S N 1.226 117.000 115.700 0.124 0.000 2.436 368 S HA -0.081 4.415 4.470 0.043 0.000 0.228 368 S C 1.136 175.869 174.600 0.221 0.000 1.014 368 S CA 0.963 59.250 58.200 0.146 0.000 0.950 368 S CB -0.064 63.190 63.200 0.089 0.000 0.784 368 S HN 0.264 nan 8.310 nan 0.000 0.504 369 D N 1.828 122.370 120.400 0.236 0.000 2.144 369 D HA -0.034 4.631 4.640 0.043 0.000 0.200 369 D C 1.878 178.327 176.300 0.249 0.000 0.978 369 D CA 0.670 54.825 54.000 0.257 0.000 0.833 369 D CB -0.227 40.779 40.800 0.343 0.000 0.961 369 D HN 0.256 nan 8.370 nan 0.000 0.470 370 I N 0.260 120.985 120.570 0.258 0.000 2.163 370 I HA -0.293 3.903 4.170 0.043 0.000 0.243 370 I C 2.323 178.588 176.117 0.247 0.000 1.085 370 I CA 1.125 62.567 61.300 0.236 0.000 1.347 370 I CB -1.234 36.888 38.000 0.203 0.000 1.044 370 I HN 0.091 nan 8.210 nan 0.000 0.408 371 Y N 1.961 122.343 120.300 0.135 0.000 2.097 371 Y HA -0.280 4.295 4.550 0.042 0.000 0.282 371 Y C 3.005 178.974 175.900 0.114 0.000 1.152 371 Y CA 2.330 60.491 58.100 0.101 0.000 1.136 371 Y CB -0.202 38.309 38.460 0.085 0.000 0.975 371 Y HN 0.053 nan 8.280 nan 0.000 0.498 372 S N 0.246 116.180 115.700 0.390 0.000 2.374 372 S HA -0.269 4.227 4.470 0.043 0.000 0.227 372 S C 1.810 176.551 174.600 0.234 0.000 1.037 372 S CA 1.621 60.013 58.200 0.321 0.000 1.024 372 S CB -0.922 62.445 63.200 0.278 0.000 0.861 372 S HN 0.607 nan 8.310 nan 0.000 0.456 373 F N 2.105 122.083 119.950 0.046 0.000 2.171 373 F HA -0.085 4.467 4.527 0.042 0.000 0.300 373 F C 2.313 178.092 175.800 -0.036 0.000 1.090 373 F CA 1.079 59.075 58.000 -0.008 0.000 1.293 373 F CB -0.581 38.402 39.000 -0.029 0.000 1.013 373 F HN 0.288 nan 8.300 nan 0.000 0.486 374 G N -0.303 108.440 108.800 -0.096 0.000 2.422 374 G HA2 -0.230 3.756 3.960 0.043 0.000 0.218 374 G HA3 -0.230 3.756 3.960 0.043 0.000 0.218 374 G C 1.619 176.348 174.900 -0.285 0.000 1.146 374 G CA 1.130 46.067 45.100 -0.271 0.000 0.769 374 G HN 0.328 nan 8.290 nan 0.000 0.547 375 V N 0.496 120.290 119.914 -0.200 0.000 2.427 375 V HA -0.150 3.996 4.120 0.043 0.000 0.248 375 V C 2.991 179.040 176.094 -0.075 0.000 1.051 375 V CA 1.284 63.502 62.300 -0.137 0.000 1.048 375 V CB -0.320 31.463 31.823 -0.066 0.000 0.666 375 V HN 0.246 nan 8.190 nan 0.000 0.456 376 V N -0.012 119.879 119.914 -0.039 0.000 2.287 376 V HA -0.298 3.847 4.120 0.043 0.000 0.248 376 V C 2.379 178.350 176.094 -0.206 0.000 1.053 376 V CA 2.133 64.389 62.300 -0.073 0.000 1.027 376 V CB -0.591 31.174 31.823 -0.096 0.000 0.646 376 V HN 0.447 nan 8.190 nan 0.000 0.447 377 L N -1.039 119.946 121.223 -0.396 0.000 2.081 377 L HA -0.226 4.140 4.340 0.043 0.000 0.212 377 L C 2.454 179.251 176.870 -0.122 0.000 1.080 377 L CA 1.200 55.848 54.840 -0.321 0.000 0.754 377 L CB -0.554 41.262 42.059 -0.404 0.000 0.893 377 L HN 0.323 nan 8.230 nan 0.000 0.433 378 L N -0.293 120.862 121.223 -0.114 0.000 2.056 378 L HA -0.170 4.196 4.340 0.043 0.000 0.207 378 L C 2.488 179.346 176.870 -0.019 0.000 1.078 378 L CA 1.575 56.392 54.840 -0.039 0.000 0.749 378 L CB -0.834 41.176 42.059 -0.081 0.000 0.901 378 L HN 0.242 nan 8.230 nan 0.000 0.433 379 E N -0.474 119.706 120.200 -0.032 0.000 2.085 379 E HA -0.245 4.130 4.350 0.043 0.000 0.194 379 E C 2.310 178.926 176.600 0.027 0.000 0.994 379 E CA 1.365 57.766 56.400 0.002 0.000 0.801 379 E CB -0.181 29.538 29.700 0.032 0.000 0.743 379 E HN 0.444 nan 8.360 nan 0.000 0.453 380 I N 0.828 121.408 120.570 0.017 0.000 2.163 380 I HA -0.299 3.896 4.170 0.043 0.000 0.243 380 I C 2.362 178.575 176.117 0.159 0.000 1.085 380 I CA 1.201 62.531 61.300 0.051 0.000 1.347 380 I CB -0.238 37.755 38.000 -0.013 0.000 1.044 380 I HN 0.114 nan 8.210 nan 0.000 0.408 381 I N 0.279 120.956 120.570 0.178 0.000 2.315 381 I HA -0.235 3.961 4.170 0.043 0.000 0.248 381 I C 2.458 178.645 176.117 0.118 0.000 1.117 381 I CA 1.878 63.310 61.300 0.221 0.000 1.404 381 I CB -0.342 37.762 38.000 0.174 0.000 1.071 381 I HN 0.391 nan 8.210 nan 0.000 0.419 382 T N -3.278 111.327 114.554 0.086 0.000 3.014 382 T HA 0.279 4.655 4.350 0.043 0.000 0.250 382 T C 1.629 176.370 174.700 0.068 0.000 1.060 382 T CA 0.434 62.579 62.100 0.075 0.000 1.040 382 T CB 0.576 69.481 68.868 0.061 0.000 0.971 382 T HN 0.418 nan 8.240 nan 0.000 0.497 383 G N 1.636 110.474 108.800 0.064 0.000 2.168 383 G HA2 -0.214 3.771 3.960 0.043 0.000 0.257 383 G HA3 -0.214 3.771 3.960 0.043 0.000 0.257 383 G C -0.128 174.798 174.900 0.043 0.000 0.997 383 G CA 0.503 45.636 45.100 0.054 0.000 0.708 383 G HN 0.666 nan 8.290 nan 0.000 0.520 384 L N 1.087 122.330 121.223 0.034 0.000 2.325 384 L HA 0.541 4.907 4.340 0.043 0.000 0.278 384 L C -1.766 175.106 176.870 0.004 0.000 1.023 384 L CA -2.591 52.261 54.840 0.021 0.000 0.811 384 L CB 1.775 43.843 42.059 0.015 0.000 1.249 384 L HN -0.124 nan 8.230 nan 0.000 0.431 385 P HA 0.058 nan 4.420 nan 0.000 0.271 385 P C 0.265 177.522 177.300 -0.072 0.000 1.218 385 P CA -0.293 62.809 63.100 0.003 0.000 0.780 385 P CB 1.162 32.874 31.700 0.021 0.000 0.901 386 A N 2.916 125.641 122.820 -0.159 0.000 1.948 386 A HA -0.087 4.259 4.320 0.043 0.000 0.220 386 A C 1.067 178.493 177.584 -0.264 0.000 1.177 386 A CA 1.731 53.545 52.037 -0.373 0.000 0.636 386 A CB -0.658 17.712 19.000 -1.049 0.000 0.815 386 A HN 0.480 nan 8.150 nan 0.000 0.449 387 V N -0.186 119.626 119.914 -0.170 0.000 2.735 387 V HA 0.624 4.770 4.120 0.043 0.000 0.310 387 V C -2.177 173.876 176.094 -0.067 0.000 1.061 387 V CA -0.648 61.588 62.300 -0.108 0.000 0.913 387 V CB 2.123 33.895 31.823 -0.086 0.000 1.005 387 V HN 0.377 nan 8.190 nan 0.000 0.428 388 D N 3.441 123.800 120.400 -0.068 0.000 2.613 388 D HA 0.231 4.896 4.640 0.043 0.000 0.230 388 D C 0.478 176.714 176.300 -0.106 0.000 1.365 388 D CA -0.298 53.663 54.000 -0.065 0.000 0.976 388 D CB 2.315 43.103 40.800 -0.021 0.000 1.415 388 D HN 0.651 nan 8.370 nan 0.000 0.589 389 E N 1.652 121.725 120.200 -0.211 0.000 2.160 389 E HA -0.193 4.183 4.350 0.043 0.000 0.195 389 E C 0.676 177.081 176.600 -0.325 0.000 0.991 389 E CA 1.508 57.714 56.400 -0.324 0.000 0.810 389 E CB 0.114 29.492 29.700 -0.537 0.000 0.742 389 E HN 0.462 nan 8.360 nan 0.000 0.466 390 H N -0.757 118.315 119.070 0.003 0.000 2.505 390 H HA 0.279 4.860 4.556 0.041 0.000 0.289 390 H C 0.162 175.494 175.328 0.006 0.000 1.052 390 H CA -0.011 56.039 56.048 0.004 0.000 1.156 390 H CB -0.047 29.718 29.762 0.005 0.000 1.507 390 H HN 0.024 nan 8.280 nan 0.000 0.548 391 R N 0.889 121.423 120.500 0.058 0.000 2.778 391 R HA 0.355 4.721 4.340 0.043 0.000 0.277 391 R C -1.085 175.232 176.300 0.029 0.000 0.977 391 R CA -0.572 55.556 56.100 0.047 0.000 0.950 391 R CB 1.670 31.988 30.300 0.031 0.000 1.165 391 R HN 0.003 nan 8.270 nan 0.000 0.474 392 E N 2.989 123.210 120.200 0.035 0.000 2.216 392 E HA 0.349 4.725 4.350 0.043 0.000 0.260 392 E C -2.267 174.357 176.600 0.039 0.000 0.880 392 E CA -1.725 54.692 56.400 0.028 0.000 0.765 392 E CB 1.750 31.467 29.700 0.028 0.000 1.174 392 E HN 0.447 nan 8.360 nan 0.000 0.417 393 P HA 0.106 nan 4.420 nan 0.000 0.274 393 P C -0.034 177.257 177.300 -0.016 0.000 1.237 393 P CA -0.231 62.869 63.100 -0.001 0.000 0.793 393 P CB 1.101 32.792 31.700 -0.015 0.000 0.977 394 Q N -0.277 119.508 119.800 -0.026 0.000 2.172 394 Q HA 0.069 4.435 4.340 0.043 0.000 0.200 394 Q C 0.288 176.252 176.000 -0.061 0.000 0.964 394 Q CA 0.770 56.548 55.803 -0.041 0.000 0.855 394 Q CB -0.001 28.711 28.738 -0.045 0.000 0.918 394 Q HN 0.424 nan 8.270 nan 0.000 0.444 395 L N 1.012 122.196 121.223 -0.066 0.000 2.313 395 L HA 0.109 4.475 4.340 0.043 0.000 0.283 395 L C 0.644 177.448 176.870 -0.110 0.000 1.013 395 L CA -0.492 54.293 54.840 -0.091 0.000 0.816 395 L CB 1.339 43.354 42.059 -0.074 0.000 1.236 395 L HN 0.102 nan 8.230 nan 0.000 0.419 396 L N 3.386 124.522 121.223 -0.146 0.000 2.079 396 L HA -0.192 4.174 4.340 0.043 0.000 0.210 396 L C 2.079 178.852 176.870 -0.161 0.000 1.081 396 L CA 1.796 56.536 54.840 -0.168 0.000 0.752 396 L CB -0.432 41.519 42.059 -0.180 0.000 0.896 396 L HN 0.626 nan 8.230 nan 0.000 0.433 397 L N -0.591 120.552 121.223 -0.133 0.000 2.034 397 L HA -0.346 4.019 4.340 0.043 0.000 0.217 397 L C 2.101 178.927 176.870 -0.075 0.000 1.077 397 L CA 1.762 56.549 54.840 -0.089 0.000 0.769 397 L CB -0.948 41.095 42.059 -0.028 0.000 0.890 397 L HN 0.324 nan 8.230 nan 0.000 0.435 398 D N -0.259 120.098 120.400 -0.072 0.000 2.311 398 D HA -0.154 4.512 4.640 0.043 0.000 0.212 398 D C 2.031 178.279 176.300 -0.085 0.000 0.972 398 D CA 1.124 55.090 54.000 -0.057 0.000 0.887 398 D CB -0.123 40.650 40.800 -0.045 0.000 0.915 398 D HN 0.345 nan 8.370 nan 0.000 0.497 399 I N 0.734 121.207 120.570 -0.163 0.000 2.439 399 I HA -0.153 4.042 4.170 0.043 0.000 0.251 399 I C 2.310 178.327 176.117 -0.166 0.000 1.139 399 I CA 0.826 61.954 61.300 -0.287 0.000 1.438 399 I CB -0.070 37.566 38.000 -0.607 0.000 1.085 399 I HN -0.118 nan 8.210 nan 0.000 0.427 400 K N 0.776 121.129 120.400 -0.079 0.000 2.148 400 K HA -0.228 4.118 4.320 0.043 0.000 0.204 400 K C 2.014 178.634 176.600 0.034 0.000 1.050 400 K CA 1.503 57.809 56.287 0.031 0.000 0.942 400 K CB 0.024 32.526 32.500 0.003 0.000 0.724 400 K HN 0.360 nan 8.250 nan 0.000 0.446 401 E N 0.775 120.977 120.200 0.003 0.000 2.046 401 E HA -0.162 4.214 4.350 0.043 0.000 0.190 401 E C 1.682 178.295 176.600 0.022 0.000 0.982 401 E CA 1.088 57.497 56.400 0.016 0.000 0.800 401 E CB 0.143 29.849 29.700 0.010 0.000 0.756 401 E HN 0.336 nan 8.360 nan 0.000 0.449 402 E N 0.206 120.414 120.200 0.013 0.000 2.130 402 E HA -0.229 4.147 4.350 0.043 0.000 0.196 402 E C 2.133 178.760 176.600 0.046 0.000 0.998 402 E CA 1.352 57.773 56.400 0.035 0.000 0.806 402 E CB -0.152 29.581 29.700 0.056 0.000 0.738 402 E HN 0.423 nan 8.360 nan 0.000 0.459 403 I N 0.951 121.545 120.570 0.040 0.000 2.353 403 I HA -0.203 3.992 4.170 0.043 0.000 0.248 403 I C 2.184 178.328 176.117 0.045 0.000 1.119 403 I CA 0.945 62.263 61.300 0.030 0.000 1.417 403 I CB -0.215 37.772 38.000 -0.022 0.000 1.078 403 I HN 0.055 nan 8.210 nan 0.000 0.421 404 E N 0.876 121.112 120.200 0.061 0.000 2.047 404 E HA -0.201 4.175 4.350 0.043 0.000 0.191 404 E C 0.902 177.525 176.600 0.039 0.000 0.987 404 E CA 1.103 57.537 56.400 0.056 0.000 0.799 404 E CB -0.117 29.614 29.700 0.052 0.000 0.752 404 E HN 0.420 nan 8.360 nan 0.000 0.449 405 D N 0.552 120.971 120.400 0.033 0.000 2.332 405 D HA -0.060 4.606 4.640 0.043 0.000 0.244 405 D C 0.286 176.598 176.300 0.021 0.000 1.136 405 D CA 0.368 54.383 54.000 0.026 0.000 0.884 405 D CB 0.060 40.875 40.800 0.024 0.000 0.906 405 D HN 0.112 nan 8.370 nan 0.000 0.520 406 E N -0.774 119.439 120.200 0.021 0.000 3.812 406 E HA -0.340 4.036 4.350 0.043 0.000 0.321 406 E C 1.467 178.073 176.600 0.010 0.000 0.674 406 E CA 1.416 57.823 56.400 0.013 0.000 1.113 406 E CB -1.019 28.687 29.700 0.010 0.000 1.602 406 E HN 0.431 nan 8.360 nan 0.000 0.440 407 E N 1.743 121.953 120.200 0.017 0.000 2.086 407 E HA -0.164 4.212 4.350 0.043 0.000 0.205 407 E C 0.707 177.317 176.600 0.016 0.000 1.027 407 E CA 2.082 58.493 56.400 0.018 0.000 0.830 407 E CB 0.214 29.932 29.700 0.029 0.000 0.751 407 E HN 0.380 nan 8.360 nan 0.000 0.456 408 K N -1.611 118.810 120.400 0.034 0.000 2.263 408 K HA 0.488 4.834 4.320 0.043 0.000 0.249 408 K C -0.497 176.106 176.600 0.005 0.000 1.076 408 K CA -0.441 55.861 56.287 0.025 0.000 0.884 408 K CB 1.784 34.340 32.500 0.092 0.000 1.394 408 K HN -0.006 nan 8.250 nan 0.000 0.476 409 T N -0.475 114.063 114.554 -0.026 0.000 2.858 409 T HA 0.263 4.639 4.350 0.043 0.000 0.285 409 T C 1.024 175.662 174.700 -0.104 0.000 1.052 409 T CA -0.703 61.350 62.100 -0.079 0.000 1.009 409 T CB 1.229 70.041 68.868 -0.094 0.000 1.241 409 T HN 0.475 nan 8.240 nan 0.000 0.542 410 I N 1.198 121.613 120.570 -0.258 0.000 2.315 410 I HA -0.095 4.101 4.170 0.043 0.000 0.248 410 I C 2.213 178.234 176.117 -0.159 0.000 1.117 410 I CA 1.521 62.625 61.300 -0.326 0.000 1.404 410 I CB -0.633 36.950 38.000 -0.694 0.000 1.071 410 I HN 0.605 nan 8.210 nan 0.000 0.419 411 E N 0.359 120.465 120.200 -0.157 0.000 2.130 411 E HA -0.251 4.125 4.350 0.043 0.000 0.196 411 E C 1.617 178.134 176.600 -0.138 0.000 0.998 411 E CA 1.577 57.893 56.400 -0.140 0.000 0.806 411 E CB -0.671 28.953 29.700 -0.127 0.000 0.738 411 E HN 0.628 nan 8.360 nan 0.000 0.459 412 D N -0.437 119.869 120.400 -0.157 0.000 2.310 412 D HA -0.119 4.546 4.640 0.043 0.000 0.212 412 D C 0.995 177.060 176.300 -0.391 0.000 0.965 412 D CA 0.814 54.657 54.000 -0.262 0.000 0.879 412 D CB 0.006 40.629 40.800 -0.294 0.000 0.921 412 D HN 0.311 nan 8.370 nan 0.000 0.510 413 Y N 0.385 120.615 120.300 -0.117 0.000 2.445 413 Y HA 0.258 4.834 4.550 0.042 0.000 0.247 413 Y C 1.060 176.907 175.900 -0.088 0.000 1.129 413 Y CA -0.505 57.538 58.100 -0.095 0.000 1.251 413 Y CB 0.575 38.976 38.460 -0.097 0.000 1.176 413 Y HN -0.203 nan 8.280 nan 0.000 0.522 414 I N 1.591 122.159 120.570 -0.003 0.000 2.826 414 I HA -0.161 4.034 4.170 0.043 0.000 0.295 414 I C 0.566 176.672 176.117 -0.020 0.000 1.213 414 I CA 0.347 61.620 61.300 -0.046 0.000 1.436 414 I CB 0.184 38.103 38.000 -0.134 0.000 1.348 414 I HN 0.098 nan 8.210 nan 0.000 0.570 415 D N 6.724 127.130 120.400 0.010 0.000 2.520 415 D HA -0.082 4.583 4.640 0.043 0.000 0.243 415 D C 0.945 177.242 176.300 -0.005 0.000 1.160 415 D CA 0.581 54.595 54.000 0.023 0.000 0.877 415 D CB 0.735 41.567 40.800 0.052 0.000 1.150 415 D HN 0.418 nan 8.370 nan 0.000 0.494 416 K N 2.490 122.885 120.400 -0.009 0.000 2.365 416 K HA -0.058 4.288 4.320 0.043 0.000 0.199 416 K C 1.285 177.881 176.600 -0.007 0.000 1.045 416 K CA 0.601 56.877 56.287 -0.020 0.000 0.962 416 K CB 0.268 32.753 32.500 -0.024 0.000 0.759 416 K HN 0.350 nan 8.250 nan 0.000 0.469 417 K N 0.211 120.616 120.400 0.008 0.000 2.551 417 K HA 0.081 4.427 4.320 0.043 0.000 0.192 417 K C 0.442 177.056 176.600 0.023 0.000 1.027 417 K CA 0.303 56.599 56.287 0.015 0.000 1.059 417 K CB 0.117 32.629 32.500 0.021 0.000 0.831 417 K HN 0.122 nan 8.250 nan 0.000 0.508 418 M N -0.063 119.550 119.600 0.023 0.000 2.598 418 M HA 0.118 4.623 4.480 0.043 0.000 0.317 418 M C 0.757 177.066 176.300 0.016 0.000 1.201 418 M CA -0.196 55.128 55.300 0.040 0.000 0.971 418 M CB 1.587 34.225 32.600 0.063 0.000 1.657 418 M HN 0.022 nan 8.290 nan 0.000 0.470 419 N N -0.597 118.119 118.700 0.027 0.000 2.145 419 N HA -0.018 4.748 4.740 0.043 0.000 0.219 419 N C -0.256 175.261 175.510 0.012 0.000 1.266 419 N CA -0.154 52.901 53.050 0.008 0.000 0.902 419 N CB 0.626 39.117 38.487 0.006 0.000 1.078 419 N HN 0.623 nan 8.380 nan 0.000 0.513 420 D N 0.453 120.885 120.400 0.052 0.000 2.643 420 D HA 0.210 4.875 4.640 0.043 0.000 0.244 420 D C -0.563 175.782 176.300 0.075 0.000 1.257 420 D CA -0.521 53.525 54.000 0.077 0.000 0.831 420 D CB 0.322 41.196 40.800 0.125 0.000 1.043 420 D HN 0.268 nan 8.370 nan 0.000 0.488 421 A N 1.839 124.597 122.820 -0.103 0.000 2.341 421 A HA 0.328 4.674 4.320 0.043 0.000 0.326 421 A C 0.175 177.540 177.584 -0.365 0.000 1.402 421 A CA -0.803 50.951 52.037 -0.472 0.000 0.957 421 A CB 0.234 18.805 19.000 -0.714 0.000 1.151 421 A HN 0.304 nan 8.150 nan 0.000 0.533 422 D N 2.493 122.755 120.400 -0.230 0.000 2.382 422 D HA 0.022 4.688 4.640 0.043 0.000 0.245 422 D C 1.015 177.194 176.300 -0.202 0.000 1.120 422 D CA 0.347 54.263 54.000 -0.139 0.000 0.890 422 D CB 1.020 41.803 40.800 -0.027 0.000 1.201 422 D HN 0.343 nan 8.370 nan 0.000 0.433 423 S N 1.809 117.419 115.700 -0.149 0.000 2.423 423 S HA -0.167 4.329 4.470 0.043 0.000 0.231 423 S C 1.740 176.286 174.600 -0.090 0.000 1.014 423 S CA 1.001 59.111 58.200 -0.149 0.000 0.965 423 S CB -0.572 62.561 63.200 -0.112 0.000 0.785 423 S HN 0.627 nan 8.310 nan 0.000 0.495 424 T N 3.172 117.702 114.554 -0.039 0.000 2.674 424 T HA -0.116 4.260 4.350 0.043 0.000 0.265 424 T C 2.409 177.141 174.700 0.052 0.000 1.039 424 T CA 1.914 64.020 62.100 0.010 0.000 1.150 424 T CB -0.719 68.164 68.868 0.025 0.000 0.864 424 T HN 0.769 nan 8.240 nan 0.000 0.427 425 S N 1.282 117.040 115.700 0.096 0.000 2.399 425 S HA -0.075 4.420 4.470 0.043 0.000 0.231 425 S C 2.180 176.941 174.600 0.269 0.000 1.022 425 S CA 0.898 59.243 58.200 0.242 0.000 0.983 425 S CB -0.940 62.526 63.200 0.443 0.000 0.803 425 S HN 0.280 nan 8.310 nan 0.000 0.480 426 V N 2.452 122.341 119.914 -0.041 0.000 2.295 426 V HA -0.181 3.964 4.120 0.043 0.000 0.246 426 V C 2.759 178.869 176.094 0.028 0.000 1.049 426 V CA 2.259 64.431 62.300 -0.213 0.000 1.024 426 V CB -0.897 30.597 31.823 -0.549 0.000 0.648 426 V HN 0.557 nan 8.190 nan 0.000 0.447 427 E N 0.206 120.416 120.200 0.017 0.000 2.110 427 E HA -0.176 4.199 4.350 0.043 0.000 0.193 427 E C 2.302 178.982 176.600 0.134 0.000 0.988 427 E CA 1.245 57.694 56.400 0.083 0.000 0.804 427 E CB -0.353 29.369 29.700 0.037 0.000 0.745 427 E HN 0.608 nan 8.360 nan 0.000 0.458 428 A N 1.153 124.048 122.820 0.125 0.000 1.902 428 A HA -0.191 4.155 4.320 0.043 0.000 0.217 428 A C 2.116 179.781 177.584 0.135 0.000 1.181 428 A CA 1.362 53.472 52.037 0.122 0.000 0.623 428 A CB -0.421 18.652 19.000 0.122 0.000 0.818 428 A HN 0.235 nan 8.150 nan 0.000 0.443 429 M N -2.224 117.499 119.600 0.206 0.000 2.156 429 M HA -0.100 4.405 4.480 0.043 0.000 0.264 429 M C 2.101 178.477 176.300 0.126 0.000 1.067 429 M CA 1.790 57.202 55.300 0.186 0.000 1.131 429 M CB -0.223 32.575 32.600 0.330 0.000 1.368 429 M HN 0.545 nan 8.290 nan 0.000 0.416 430 Y N 0.049 120.376 120.300 0.044 0.000 2.274 430 Y HA -0.225 4.350 4.550 0.042 0.000 0.290 430 Y C 2.662 178.546 175.900 -0.027 0.000 1.145 430 Y CA 1.970 60.065 58.100 -0.009 0.000 1.203 430 Y CB -0.433 38.016 38.460 -0.018 0.000 0.984 430 Y HN 0.359 nan 8.280 nan 0.000 0.533 431 S N -0.983 114.708 115.700 -0.015 0.000 2.368 431 S HA -0.158 4.338 4.470 0.043 0.000 0.225 431 S C 2.033 176.544 174.600 -0.148 0.000 1.030 431 S CA 1.574 59.719 58.200 -0.091 0.000 0.999 431 S CB -0.840 62.370 63.200 0.017 0.000 0.844 431 S HN 0.283 nan 8.310 nan 0.000 0.459 432 V N 2.451 122.316 119.914 -0.082 0.000 2.295 432 V HA -0.147 3.998 4.120 0.043 0.000 0.246 432 V C 2.994 178.994 176.094 -0.156 0.000 1.049 432 V CA 1.817 64.074 62.300 -0.071 0.000 1.024 432 V CB -1.576 30.244 31.823 -0.005 0.000 0.648 432 V HN 0.637 nan 8.190 nan 0.000 0.447 433 A N 0.128 122.806 122.820 -0.237 0.000 1.883 433 A HA -0.248 4.098 4.320 0.043 0.000 0.217 433 A C 2.482 179.808 177.584 -0.430 0.000 1.186 433 A CA 2.526 54.365 52.037 -0.329 0.000 0.624 433 A CB -0.861 17.934 19.000 -0.341 0.000 0.822 433 A HN 0.544 nan 8.150 nan 0.000 0.444 434 S N -0.239 115.109 115.700 -0.588 0.000 2.368 434 S HA -0.234 4.261 4.470 0.043 0.000 0.225 434 S C 2.049 176.347 174.600 -0.502 0.000 1.030 434 S CA 1.632 59.501 58.200 -0.552 0.000 0.999 434 S CB -0.393 62.477 63.200 -0.550 0.000 0.844 434 S HN 0.714 nan 8.310 nan 0.000 0.459 435 Q N 0.074 119.644 119.800 -0.384 0.000 2.096 435 Q HA -0.108 4.258 4.340 0.043 0.000 0.204 435 Q C 2.380 178.254 176.000 -0.210 0.000 0.982 435 Q CA 1.531 57.136 55.803 -0.331 0.000 0.850 435 Q CB -0.468 28.234 28.738 -0.059 0.000 0.901 435 Q HN 0.543 nan 8.270 nan 0.000 0.422 436 C N 0.112 119.318 119.300 -0.157 0.000 2.432 436 C HA -0.045 4.441 4.460 0.043 0.000 0.280 436 C C 2.027 176.934 174.990 -0.138 0.000 1.353 436 C CA 0.440 59.419 59.018 -0.066 0.000 1.766 436 C CB -0.610 27.092 27.740 -0.063 0.000 1.924 436 C HN 0.454 nan 8.230 nan 0.000 0.509 437 L N -0.538 120.496 121.223 -0.316 0.000 2.629 437 L HA 0.118 4.484 4.340 0.043 0.000 0.230 437 L C 0.226 177.043 176.870 -0.088 0.000 1.151 437 L CA -0.098 54.485 54.840 -0.428 0.000 0.924 437 L CB -0.718 41.046 42.059 -0.492 0.000 1.137 437 L HN 0.476 nan 8.230 nan 0.000 0.457 438 H N 0.840 119.936 119.070 0.043 0.000 3.157 438 H HA -0.077 4.504 4.556 0.043 0.000 0.299 438 H C 1.133 176.575 175.328 0.189 0.000 0.961 438 H CA -0.173 55.932 56.048 0.094 0.000 1.428 438 H CB 0.797 30.599 29.762 0.066 0.000 1.459 438 H HN 0.122 nan 8.280 nan 0.000 0.566 439 E N 3.324 123.696 120.200 0.286 0.000 2.118 439 E HA -0.145 4.231 4.350 0.043 0.000 0.195 439 E C 0.038 176.710 176.600 0.120 0.000 0.992 439 E CA 1.173 57.689 56.400 0.193 0.000 0.804 439 E CB 0.149 29.925 29.700 0.128 0.000 0.741 439 E HN 0.560 nan 8.360 nan 0.000 0.458 440 K N 1.838 122.308 120.400 0.118 0.000 2.310 440 K HA 0.057 4.403 4.320 0.043 0.000 0.290 440 K C 1.194 177.836 176.600 0.071 0.000 1.077 440 K CA -0.117 56.205 56.287 0.058 0.000 0.922 440 K CB 0.739 33.248 32.500 0.014 0.000 1.057 440 K HN 0.024 nan 8.250 nan 0.000 0.479 441 K N 1.633 122.066 120.400 0.055 0.000 2.160 441 K HA -0.207 4.139 4.320 0.043 0.000 0.206 441 K C 0.887 177.521 176.600 0.057 0.000 1.047 441 K CA 1.354 57.683 56.287 0.069 0.000 0.930 441 K CB -0.022 32.502 32.500 0.041 0.000 0.720 441 K HN 0.347 nan 8.250 nan 0.000 0.450 442 N N 0.974 119.687 118.700 0.023 0.000 2.494 442 N HA -0.020 4.746 4.740 0.043 0.000 0.182 442 N C 0.781 176.276 175.510 -0.025 0.000 1.076 442 N CA 0.749 53.801 53.050 0.003 0.000 0.908 442 N CB 0.228 38.710 38.487 -0.008 0.000 0.967 442 N HN 0.384 nan 8.380 nan 0.000 0.449 443 K N 0.562 120.924 120.400 -0.062 0.000 2.404 443 K HA 0.128 4.474 4.320 0.043 0.000 0.194 443 K C 0.286 176.842 176.600 -0.073 0.000 1.023 443 K CA -0.008 56.155 56.287 -0.207 0.000 1.094 443 K CB 0.525 32.714 32.500 -0.517 0.000 0.841 443 K HN 0.090 nan 8.250 nan 0.000 0.523 444 R N 2.132 122.702 120.500 0.116 0.000 2.539 444 R HA 0.140 4.506 4.340 0.043 0.000 0.275 444 R C -2.230 174.153 176.300 0.139 0.000 1.077 444 R CA -1.637 54.597 56.100 0.223 0.000 1.097 444 R CB -0.014 30.407 30.300 0.202 0.000 1.018 444 R HN -0.016 nan 8.270 nan 0.000 0.483 445 P HA -0.019 nan 4.420 nan 0.000 0.272 445 P C -1.002 176.354 177.300 0.092 0.000 1.240 445 P CA -0.292 62.865 63.100 0.095 0.000 0.791 445 P CB 0.448 32.199 31.700 0.086 0.000 0.978 446 D N 0.117 120.560 120.400 0.073 0.000 2.451 446 D HA 0.053 4.718 4.640 0.043 0.000 0.259 446 D C 1.000 177.340 176.300 0.068 0.000 1.201 446 D CA -0.569 53.479 54.000 0.080 0.000 1.028 446 D CB 0.159 40.995 40.800 0.060 0.000 1.095 446 D HN 0.142 nan 8.370 nan 0.000 0.539 447 I N -0.654 119.957 120.570 0.067 0.000 2.439 447 I HA -0.095 4.101 4.170 0.043 0.000 0.251 447 I C 1.964 178.062 176.117 -0.030 0.000 1.139 447 I CA 1.336 62.623 61.300 -0.021 0.000 1.438 447 I CB -0.462 37.462 38.000 -0.127 0.000 1.085 447 I HN 0.362 nan 8.210 nan 0.000 0.427 448 K N 0.934 121.332 120.400 -0.003 0.000 2.032 448 K HA -0.252 4.094 4.320 0.043 0.000 0.209 448 K C 2.178 178.784 176.600 0.011 0.000 1.048 448 K CA 1.728 58.015 56.287 0.000 0.000 0.927 448 K CB -0.305 32.200 32.500 0.007 0.000 0.712 448 K HN 0.114 nan 8.250 nan 0.000 0.441 449 K N 0.080 120.494 120.400 0.024 0.000 2.026 449 K HA -0.050 4.295 4.320 0.043 0.000 0.208 449 K C 1.758 178.380 176.600 0.038 0.000 1.048 449 K CA 1.542 57.848 56.287 0.032 0.000 0.929 449 K CB -0.559 31.966 32.500 0.040 0.000 0.713 449 K HN 0.019 nan 8.250 nan 0.000 0.439 450 V N 1.494 121.434 119.914 0.043 0.000 2.282 450 V HA -0.321 3.824 4.120 0.043 0.000 0.249 450 V C 2.648 178.774 176.094 0.053 0.000 1.057 450 V CA 2.430 64.769 62.300 0.066 0.000 1.032 450 V CB -0.712 31.161 31.823 0.084 0.000 0.645 450 V HN 0.577 nan 8.190 nan 0.000 0.447 451 Q N -0.512 119.295 119.800 0.011 0.000 2.135 451 Q HA -0.288 4.078 4.340 0.043 0.000 0.204 451 Q C 2.276 178.288 176.000 0.020 0.000 0.981 451 Q CA 2.071 57.876 55.803 0.003 0.000 0.856 451 Q CB -0.082 28.641 28.738 -0.026 0.000 0.902 451 Q HN 0.744 nan 8.270 nan 0.000 0.425 452 Q N -0.010 119.804 119.800 0.023 0.000 2.083 452 Q HA -0.088 4.277 4.340 0.043 0.000 0.198 452 Q C 2.275 178.294 176.000 0.032 0.000 0.969 452 Q CA 1.265 57.084 55.803 0.026 0.000 0.838 452 Q CB -0.015 28.738 28.738 0.025 0.000 0.900 452 Q HN 0.398 nan 8.270 nan 0.000 0.436 453 L N 0.463 121.709 121.223 0.038 0.000 2.042 453 L HA -0.221 4.145 4.340 0.043 0.000 0.210 453 L C 2.275 179.172 176.870 0.046 0.000 1.076 453 L CA 1.044 55.910 54.840 0.043 0.000 0.749 453 L CB -0.466 41.620 42.059 0.046 0.000 0.893 453 L HN 0.245 nan 8.230 nan 0.000 0.432 454 L N -1.079 120.173 121.223 0.049 0.000 2.141 454 L HA -0.179 4.186 4.340 0.043 0.000 0.209 454 L C 2.812 179.695 176.870 0.022 0.000 1.094 454 L CA 0.782 55.646 54.840 0.041 0.000 0.763 454 L CB -0.492 41.602 42.059 0.058 0.000 0.908 454 L HN 0.326 nan 8.230 nan 0.000 0.437 455 Q N 0.273 120.087 119.800 0.022 0.000 2.079 455 Q HA -0.196 4.170 4.340 0.043 0.000 0.200 455 Q C 2.078 178.092 176.000 0.024 0.000 0.974 455 Q CA 1.464 57.277 55.803 0.017 0.000 0.840 455 Q CB -0.106 28.642 28.738 0.017 0.000 0.898 455 Q HN 0.555 nan 8.270 nan 0.000 0.430 456 E N 0.346 120.565 120.200 0.031 0.000 2.153 456 E HA -0.167 4.209 4.350 0.043 0.000 0.194 456 E C 1.930 178.557 176.600 0.045 0.000 0.988 456 E CA 0.793 57.214 56.400 0.036 0.000 0.811 456 E CB -0.160 29.562 29.700 0.036 0.000 0.746 456 E HN 0.283 nan 8.360 nan 0.000 0.466 457 M N 1.381 121.011 119.600 0.050 0.000 2.108 457 M HA -0.125 4.381 4.480 0.043 0.000 0.261 457 M C 1.163 177.507 176.300 0.073 0.000 1.066 457 M CA 1.498 56.840 55.300 0.071 0.000 1.107 457 M CB -0.344 32.301 32.600 0.075 0.000 1.356 457 M HN 0.068 nan 8.290 nan 0.000 0.406 458 T N 0.000 114.580 114.554 0.043 0.000 3.816 458 T HA 0.000 4.376 4.350 0.043 0.000 0.228 458 T CA 0.000 62.127 62.100 0.046 0.000 1.349 458 T CB 0.000 68.873 68.868 0.008 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658