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 1c2y_1_N DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.412 121.125 118.700 0.022 0.000 2.653 2 N HA 0.234 4.974 4.740 -0.000 0.000 0.261 2 N C -1.440 174.096 175.510 0.043 0.000 1.216 2 N CA -0.457 52.612 53.050 0.032 0.000 0.784 2 N CB 0.756 39.261 38.487 0.031 0.000 1.327 2 N HN 0.706 nan 8.380 nan 0.000 0.539 3 E N 2.553 122.776 120.200 0.038 0.000 2.168 3 E HA 0.047 4.397 4.350 -0.000 0.000 0.254 3 E C -0.084 176.557 176.600 0.068 0.000 1.228 3 E CA 0.152 56.572 56.400 0.033 0.000 0.956 3 E CB 0.607 30.312 29.700 0.008 0.000 1.031 3 E HN 0.486 nan 8.360 nan 0.000 0.441 4 L N 3.840 125.124 121.223 0.102 0.000 2.356 4 L HA 0.220 4.560 4.340 -0.000 0.000 0.282 4 L C 0.493 177.390 176.870 0.046 0.000 1.132 4 L CA 0.092 55.085 54.840 0.255 0.000 0.923 4 L CB -0.179 42.066 42.059 0.310 0.000 1.278 4 L HN 0.477 nan 8.230 nan 0.000 0.436 5 E N 1.361 121.452 120.200 -0.181 0.000 2.221 5 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 5 E C 0.160 176.372 176.600 -0.647 0.000 0.933 5 E CA -0.656 55.551 56.400 -0.321 0.000 0.809 5 E CB 2.025 31.571 29.700 -0.256 0.000 1.190 5 E HN 0.518 nan 8.360 nan 0.000 0.406 6 G N 1.016 109.560 108.800 -0.427 0.000 2.653 6 G HA2 0.171 4.131 3.960 -0.000 0.000 0.265 6 G HA3 0.171 4.131 3.960 -0.000 0.000 0.265 6 G C -1.266 173.379 174.900 -0.424 0.000 1.237 6 G CA -0.072 44.801 45.100 -0.378 0.000 0.946 6 G HN 0.408 nan 8.290 nan 0.000 0.522 7 Y N -1.275 118.977 120.300 -0.080 0.000 2.350 7 Y HA 0.361 4.911 4.550 -0.000 0.000 0.338 7 Y C 0.744 176.653 175.900 0.016 0.000 0.961 7 Y CA -0.610 57.486 58.100 -0.008 0.000 1.100 7 Y CB 2.385 40.876 38.460 0.052 0.000 1.179 7 Y HN 0.226 nan 8.280 nan 0.000 0.454 8 V N 2.051 122.090 119.914 0.207 0.000 3.235 8 V HA -0.104 4.016 4.120 -0.000 0.000 0.259 8 V C 1.294 177.565 176.094 0.295 0.000 1.133 8 V CA 2.015 64.429 62.300 0.189 0.000 1.128 8 V CB -0.112 31.807 31.823 0.159 0.000 0.757 8 V HN 1.026 nan 8.190 nan 0.000 0.469 9 T N 0.402 115.113 114.554 0.262 0.000 2.896 9 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 9 T C 1.319 176.124 174.700 0.174 0.000 1.050 9 T CA 1.069 63.284 62.100 0.192 0.000 1.140 9 T CB -0.237 68.709 68.868 0.130 0.000 0.877 9 T HN 0.686 nan 8.240 nan 0.000 0.457 10 K N 2.036 122.551 120.400 0.192 0.000 3.277 10 K HA 0.604 4.924 4.320 -0.000 0.000 0.280 10 K C 1.349 178.179 176.600 0.384 0.000 1.182 10 K CA -0.165 56.249 56.287 0.213 0.000 1.219 10 K CB -0.060 32.533 32.500 0.154 0.000 1.373 10 K HN 0.181 nan 8.250 nan 0.000 0.392 11 A N 2.087 125.113 122.820 0.343 0.000 1.822 11 A HA -0.259 4.061 4.320 -0.000 0.000 0.214 11 A C 2.012 179.877 177.584 0.469 0.000 1.245 11 A CA 1.464 53.767 52.037 0.443 0.000 0.608 11 A CB -0.723 18.512 19.000 0.393 0.000 0.896 11 A HN 0.746 nan 8.150 nan 0.000 0.457 12 Q N 1.064 121.044 119.800 0.299 0.000 2.269 12 Q HA -0.383 3.957 4.340 -0.000 0.000 0.221 12 Q C 1.723 177.793 176.000 0.117 0.000 1.064 12 Q CA 3.604 59.522 55.803 0.191 0.000 0.971 12 Q CB -2.164 26.643 28.738 0.115 0.000 1.087 12 Q HN 0.842 nan 8.270 nan 0.000 0.444 13 S N -0.259 115.464 115.700 0.037 0.000 2.442 13 S HA 0.036 4.506 4.470 -0.000 0.000 0.236 13 S C 0.746 175.158 174.600 -0.313 0.000 1.007 13 S CA 0.467 58.558 58.200 -0.182 0.000 0.965 13 S CB -0.452 62.536 63.200 -0.354 0.000 0.773 13 S HN 0.319 nan 8.310 nan 0.000 0.504 14 F N 1.687 121.515 119.950 -0.204 0.000 2.370 14 F HA 0.628 5.155 4.527 -0.000 0.000 0.319 14 F C 0.785 176.379 175.800 -0.344 0.000 1.129 14 F CA -1.155 56.552 58.000 -0.487 0.000 1.109 14 F CB 0.599 39.117 39.000 -0.804 0.000 1.262 14 F HN -0.051 nan 8.300 nan 0.000 0.534 15 R N 1.093 121.613 120.500 0.034 0.000 2.480 15 R HA 0.595 4.935 4.340 -0.000 0.000 0.306 15 R C -1.995 174.191 176.300 -0.191 0.000 0.958 15 R CA -0.264 55.813 56.100 -0.038 0.000 0.861 15 R CB 0.581 30.872 30.300 -0.016 0.000 1.171 15 R HN 0.471 nan 8.270 nan 0.000 0.445 16 F N 1.840 121.882 119.950 0.152 0.000 2.631 16 F HA 0.834 5.361 4.527 -0.000 0.000 0.328 16 F C -0.154 175.584 175.800 -0.102 0.000 1.067 16 F CA -0.940 57.065 58.000 0.009 0.000 0.969 16 F CB 2.440 41.227 39.000 -0.355 0.000 1.332 16 F HN 0.582 nan 8.300 nan 0.000 0.490 17 A N 1.517 124.299 122.820 -0.064 0.000 2.455 17 A HA 0.829 5.149 4.320 -0.000 0.000 0.300 17 A C -1.621 175.849 177.584 -0.189 0.000 1.040 17 A CA -0.476 51.340 52.037 -0.370 0.000 0.697 17 A CB 0.952 19.299 19.000 -1.087 0.000 1.265 17 A HN 0.537 nan 8.150 nan 0.000 0.407 18 I N 1.434 121.906 120.570 -0.163 0.000 2.460 18 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 18 I C -0.414 175.578 176.117 -0.209 0.000 0.989 18 I CA -0.522 60.700 61.300 -0.131 0.000 1.173 18 I CB 2.113 40.052 38.000 -0.102 0.000 1.338 18 I HN 0.336 nan 8.210 nan 0.000 0.456 19 V N 6.124 125.919 119.914 -0.199 0.000 2.483 19 V HA 0.676 4.796 4.120 -0.000 0.000 0.297 19 V C -0.462 175.497 176.094 -0.225 0.000 1.027 19 V CA -0.821 61.358 62.300 -0.201 0.000 0.855 19 V CB 1.638 33.380 31.823 -0.136 0.000 0.995 19 V HN 0.519 nan 8.190 nan 0.000 0.424 20 V N 1.513 121.240 119.914 -0.312 0.000 2.735 20 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 20 V C 0.166 176.228 176.094 -0.054 0.000 1.061 20 V CA -0.897 61.231 62.300 -0.286 0.000 0.913 20 V CB 1.732 33.212 31.823 -0.571 0.000 1.005 20 V HN 1.090 nan 8.190 nan 0.000 0.428 21 A N 3.326 126.186 122.820 0.067 0.000 2.331 21 A HA 0.613 4.933 4.320 -0.000 0.000 0.283 21 A C 1.018 178.826 177.584 0.373 0.000 1.142 21 A CA -0.455 51.711 52.037 0.215 0.000 0.812 21 A CB 0.734 19.828 19.000 0.156 0.000 1.074 21 A HN 1.038 nan 8.150 nan 0.000 0.497 22 R N 1.734 122.487 120.500 0.421 0.000 2.148 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 22 R C -0.032 176.417 176.300 0.249 0.000 1.088 22 R CA 0.309 56.612 56.100 0.338 0.000 0.985 22 R CB -0.152 30.224 30.300 0.126 0.000 0.880 22 R HN 0.671 nan 8.270 nan 0.000 0.451 23 F N 2.746 122.771 119.950 0.126 0.000 2.608 23 F HA -0.078 4.449 4.527 -0.000 0.000 0.380 23 F C 0.482 176.345 175.800 0.105 0.000 1.083 23 F CA 0.801 58.857 58.000 0.094 0.000 1.266 23 F CB 0.308 39.358 39.000 0.083 0.000 1.076 23 F HN 0.253 nan 8.300 nan 0.000 0.574 24 N N 2.840 121.608 118.700 0.114 0.000 2.747 24 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 24 N C 1.420 177.052 175.510 0.203 0.000 1.107 24 N CA 1.195 54.367 53.050 0.203 0.000 0.707 24 N CB -1.230 37.472 38.487 0.358 0.000 1.054 24 N HN 0.913 nan 8.380 nan 0.000 0.555 25 E N -0.307 119.982 120.200 0.149 0.000 2.136 25 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 25 E C 1.619 178.312 176.600 0.155 0.000 1.019 25 E CA 1.638 58.133 56.400 0.158 0.000 0.819 25 E CB -0.237 29.506 29.700 0.072 0.000 0.739 25 E HN 0.493 nan 8.360 nan 0.000 0.458 26 F N 0.183 120.154 119.950 0.036 0.000 2.176 26 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 26 F C 1.793 177.621 175.800 0.046 0.000 1.071 26 F CA 1.685 59.704 58.000 0.031 0.000 1.289 26 F CB 0.049 39.057 39.000 0.014 0.000 1.028 26 F HN -0.041 nan 8.300 nan 0.000 0.494 27 V N -1.054 118.992 119.914 0.220 0.000 2.627 27 V HA -0.154 3.966 4.120 -0.000 0.000 0.239 27 V C 2.354 178.489 176.094 0.070 0.000 1.077 27 V CA 1.475 63.859 62.300 0.140 0.000 1.103 27 V CB -0.834 31.104 31.823 0.191 0.000 0.802 27 V HN 0.429 nan 8.190 nan 0.000 0.482 28 T N -0.178 114.443 114.554 0.111 0.000 2.665 28 T HA -0.353 3.997 4.350 -0.000 0.000 0.268 28 T C 1.921 176.666 174.700 0.074 0.000 1.035 28 T CA 2.027 64.181 62.100 0.090 0.000 1.151 28 T CB -0.394 68.567 68.868 0.156 0.000 0.862 28 T HN 0.249 nan 8.240 nan 0.000 0.438 29 R N 1.099 121.678 120.500 0.132 0.000 2.115 29 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 29 R C 2.879 179.195 176.300 0.026 0.000 1.133 29 R CA 1.601 57.786 56.100 0.141 0.000 0.935 29 R CB -0.228 30.126 30.300 0.090 0.000 0.853 29 R HN 0.259 nan 8.270 nan 0.000 0.433 30 R N 0.094 120.573 120.500 -0.035 0.000 2.094 30 R HA -0.171 4.168 4.340 -0.000 0.000 0.239 30 R C 2.220 178.493 176.300 -0.045 0.000 1.137 30 R CA 1.351 57.416 56.100 -0.058 0.000 0.943 30 R CB -1.288 28.961 30.300 -0.084 0.000 0.850 30 R HN 0.229 nan 8.270 nan 0.000 0.433 31 L N 1.260 122.459 121.223 -0.039 0.000 1.997 31 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 31 L C 2.537 179.358 176.870 -0.083 0.000 1.074 31 L CA 1.866 56.672 54.840 -0.058 0.000 0.763 31 L CB -0.712 41.316 42.059 -0.051 0.000 0.890 31 L HN 0.245 nan 8.230 nan 0.000 0.434 32 M N -0.785 118.764 119.600 -0.084 0.000 2.059 32 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 32 M C 2.100 178.359 176.300 -0.068 0.000 1.072 32 M CA 1.983 57.217 55.300 -0.110 0.000 1.117 32 M CB -0.578 31.919 32.600 -0.171 0.000 1.320 32 M HN 0.361 nan 8.290 nan 0.000 0.408 33 E N -0.111 120.067 120.200 -0.037 0.000 2.114 33 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 33 E C 1.910 178.490 176.600 -0.034 0.000 1.008 33 E CA 1.412 57.802 56.400 -0.016 0.000 0.810 33 E CB -0.575 29.118 29.700 -0.012 0.000 0.739 33 E HN 0.777 nan 8.360 nan 0.000 0.456 34 G N 1.114 109.877 108.800 -0.060 0.000 2.433 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 34 G C 1.711 176.530 174.900 -0.135 0.000 1.186 34 G CA 1.021 46.071 45.100 -0.084 0.000 0.779 34 G HN 0.376 nan 8.290 nan 0.000 0.543 35 A N 0.383 123.100 122.820 -0.171 0.000 1.865 35 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 35 A C 2.399 179.824 177.584 -0.265 0.000 1.191 35 A CA 1.760 53.612 52.037 -0.308 0.000 0.623 35 A CB -0.627 18.231 19.000 -0.236 0.000 0.826 35 A HN 0.318 nan 8.150 nan 0.000 0.444 36 L N 0.565 121.785 121.223 -0.005 0.000 1.963 36 L HA -0.254 4.086 4.340 -0.000 0.000 0.220 36 L C 2.362 179.306 176.870 0.124 0.000 1.076 36 L CA 2.596 57.540 54.840 0.174 0.000 0.772 36 L CB -0.901 41.217 42.059 0.098 0.000 0.892 36 L HN 0.618 nan 8.230 nan 0.000 0.435 37 D N -1.432 118.990 120.400 0.038 0.000 2.160 37 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 37 D C 1.813 178.135 176.300 0.038 0.000 1.003 37 D CA 2.311 56.333 54.000 0.037 0.000 0.846 37 D CB 0.075 40.879 40.800 0.007 0.000 0.949 37 D HN 0.381 nan 8.370 nan 0.000 0.446 38 T N 0.124 114.638 114.554 -0.067 0.000 2.685 38 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 38 T C 1.767 176.462 174.700 -0.007 0.000 1.034 38 T CA 1.286 63.329 62.100 -0.095 0.000 1.149 38 T CB -0.515 68.147 68.868 -0.343 0.000 0.860 38 T HN 0.138 nan 8.240 nan 0.000 0.449 39 F N 1.768 121.709 119.950 -0.014 0.000 2.046 39 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 39 F C 2.386 178.251 175.800 0.109 0.000 1.123 39 F CA 1.112 59.115 58.000 0.006 0.000 1.199 39 F CB -0.543 38.443 39.000 -0.024 0.000 0.972 39 F HN -0.021 nan 8.300 nan 0.000 0.474 40 K N 0.525 121.107 120.400 0.302 0.000 2.032 40 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 40 K C 2.017 178.714 176.600 0.161 0.000 1.048 40 K CA 1.377 57.782 56.287 0.196 0.000 0.927 40 K CB -0.866 31.717 32.500 0.138 0.000 0.712 40 K HN 0.219 nan 8.250 nan 0.000 0.441 41 K N -0.108 120.387 120.400 0.157 0.000 2.160 41 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 41 K C 0.672 177.293 176.600 0.035 0.000 1.047 41 K CA 1.317 57.664 56.287 0.100 0.000 0.930 41 K CB -0.092 32.498 32.500 0.150 0.000 0.720 41 K HN 0.072 nan 8.250 nan 0.000 0.450 42 Y N 1.270 121.603 120.300 0.054 0.000 2.882 42 Y HA 0.074 4.624 4.550 -0.000 0.000 0.361 42 Y C 0.619 176.587 175.900 0.112 0.000 1.058 42 Y CA 0.117 58.258 58.100 0.069 0.000 1.575 42 Y CB -0.365 38.126 38.460 0.051 0.000 1.383 42 Y HN 0.213 nan 8.280 nan 0.000 0.515 43 S N -2.749 113.030 115.700 0.131 0.000 2.967 43 S HA -0.264 4.206 4.470 -0.000 0.000 0.297 43 S C 0.356 175.057 174.600 0.169 0.000 1.312 43 S CA 0.687 58.958 58.200 0.118 0.000 1.163 43 S CB -2.281 60.964 63.200 0.074 0.000 1.377 43 S HN 0.271 nan 8.310 nan 0.000 0.724 44 V N 2.120 122.183 119.914 0.249 0.000 2.655 44 V HA 0.518 4.638 4.120 -0.000 0.000 0.300 44 V C 0.221 176.425 176.094 0.183 0.000 1.044 44 V CA 0.262 62.721 62.300 0.265 0.000 1.095 44 V CB 1.295 33.359 31.823 0.401 0.000 0.952 44 V HN 0.623 nan 8.190 nan 0.000 0.485 45 N N 4.529 123.313 118.700 0.140 0.000 2.572 45 N HA 0.371 5.111 4.740 -0.000 0.000 0.287 45 N C -0.757 174.791 175.510 0.063 0.000 1.136 45 N CA -0.287 52.818 53.050 0.092 0.000 0.900 45 N CB 1.773 40.304 38.487 0.074 0.000 1.484 45 N HN 0.816 nan 8.380 nan 0.000 0.526 46 E N 1.400 121.634 120.200 0.055 0.000 3.042 46 E HA 0.065 4.415 4.350 -0.000 0.000 0.144 46 E C -1.251 175.373 176.600 0.039 0.000 0.893 46 E CA -0.148 56.274 56.400 0.036 0.000 1.422 46 E CB 0.075 29.792 29.700 0.029 0.000 0.997 46 E HN 0.519 nan 8.360 nan 0.000 0.420 47 D N 1.843 122.268 120.400 0.042 0.000 2.706 47 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 47 D C 0.299 176.619 176.300 0.033 0.000 1.184 47 D CA 0.918 54.942 54.000 0.040 0.000 0.628 47 D CB -0.747 40.077 40.800 0.040 0.000 1.019 47 D HN 0.500 nan 8.370 nan 0.000 0.415 48 I N -1.831 118.742 120.570 0.005 0.000 3.384 48 I HA -0.219 3.951 4.170 -0.000 0.000 0.354 48 I C -0.011 176.108 176.117 0.002 0.000 1.101 48 I CA 0.613 61.900 61.300 -0.022 0.000 1.738 48 I CB -0.222 37.663 38.000 -0.192 0.000 1.174 48 I HN 0.037 nan 8.210 nan 0.000 0.442 49 D N 6.173 126.588 120.400 0.025 0.000 2.308 49 D HA 0.492 5.132 4.640 -0.000 0.000 0.251 49 D C 0.217 176.462 176.300 -0.092 0.000 1.127 49 D CA -0.245 53.756 54.000 0.001 0.000 0.876 49 D CB 1.482 42.316 40.800 0.056 0.000 1.176 49 D HN 0.661 nan 8.370 nan 0.000 0.446 50 V N 0.030 119.893 119.914 -0.084 0.000 2.378 50 V HA 0.583 4.703 4.120 -0.000 0.000 0.288 50 V C -0.389 175.592 176.094 -0.189 0.000 1.016 50 V CA -0.900 61.290 62.300 -0.184 0.000 0.840 50 V CB 1.477 33.170 31.823 -0.217 0.000 0.994 50 V HN 0.241 nan 8.190 nan 0.000 0.431 51 V N 5.025 124.806 119.914 -0.221 0.000 2.370 51 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 51 V C -0.565 175.443 176.094 -0.144 0.000 1.023 51 V CA -0.425 61.807 62.300 -0.112 0.000 0.857 51 V CB 1.255 33.033 31.823 -0.074 0.000 0.985 51 V HN 0.970 nan 8.190 nan 0.000 0.443 52 W N 4.561 125.864 121.300 0.005 0.000 2.338 52 W HA 0.626 5.286 4.660 -0.000 0.000 0.307 52 W C -0.038 176.493 176.519 0.021 0.000 1.167 52 W CA -0.572 56.781 57.345 0.013 0.000 1.208 52 W CB 1.726 31.196 29.460 0.016 0.000 1.228 52 W HN 0.547 nan 8.180 nan 0.000 0.499 53 V N 2.692 122.788 119.914 0.302 0.000 2.823 53 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 53 V C -1.745 174.490 176.094 0.234 0.000 1.072 53 V CA -2.469 59.954 62.300 0.205 0.000 0.937 53 V CB 2.089 33.989 31.823 0.129 0.000 1.013 53 V HN 0.402 nan 8.190 nan 0.000 0.430 54 P HA 0.064 nan 4.420 nan 0.000 0.215 54 P C 0.681 178.121 177.300 0.234 0.000 1.157 54 P CA 1.836 65.047 63.100 0.186 0.000 0.868 54 P CB 0.250 32.032 31.700 0.136 0.000 0.788 55 G N -2.112 106.806 108.800 0.197 0.000 2.533 55 G HA2 0.476 4.436 3.960 -0.000 0.000 0.304 55 G HA3 0.476 4.436 3.960 -0.000 0.000 0.304 55 G C 0.872 175.849 174.900 0.127 0.000 1.263 55 G CA 0.058 45.266 45.100 0.179 0.000 0.964 55 G HN 0.110 nan 8.290 nan 0.000 0.479 56 A N 0.251 123.108 122.820 0.063 0.000 1.986 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 56 A C 1.894 179.508 177.584 0.049 0.000 1.171 56 A CA 2.038 54.086 52.037 0.018 0.000 0.640 56 A CB -0.802 18.171 19.000 -0.046 0.000 0.811 56 A HN 0.835 nan 8.150 nan 0.000 0.451 57 Y N 0.693 120.977 120.300 -0.026 0.000 2.114 57 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 57 Y C 2.322 178.225 175.900 0.004 0.000 1.165 57 Y CA 2.388 60.481 58.100 -0.011 0.000 1.148 57 Y CB -0.165 38.294 38.460 -0.002 0.000 0.972 57 Y HN 0.384 nan 8.280 nan 0.000 0.504 58 E N 0.265 120.595 120.200 0.217 0.000 2.130 58 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 58 E C 2.248 178.880 176.600 0.053 0.000 0.998 58 E CA 1.364 57.849 56.400 0.142 0.000 0.806 58 E CB -0.648 29.132 29.700 0.132 0.000 0.738 58 E HN 0.517 nan 8.360 nan 0.000 0.459 59 L N 0.071 121.305 121.223 0.018 0.000 2.030 59 L HA -0.324 4.016 4.340 -0.000 0.000 0.222 59 L C 2.327 179.183 176.870 -0.024 0.000 1.082 59 L CA 1.716 56.543 54.840 -0.021 0.000 0.785 59 L CB -1.466 40.560 42.059 -0.055 0.000 0.895 59 L HN 0.329 nan 8.230 nan 0.000 0.439 60 G N 0.487 109.260 108.800 -0.045 0.000 2.777 60 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 60 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 60 G C 1.571 176.463 174.900 -0.014 0.000 1.295 60 G CA 2.366 47.440 45.100 -0.044 0.000 0.800 60 G HN 0.377 nan 8.290 nan 0.000 0.637 61 V N -1.229 118.686 119.914 0.001 0.000 2.332 61 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 61 V C 2.709 178.816 176.094 0.022 0.000 1.055 61 V CA 2.960 65.272 62.300 0.020 0.000 1.038 61 V CB -1.618 30.228 31.823 0.039 0.000 0.651 61 V HN 0.367 nan 8.190 nan 0.000 0.450 62 T N 1.213 115.780 114.554 0.022 0.000 2.635 62 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 62 T C 2.202 176.902 174.700 0.001 0.000 1.040 62 T CA 2.458 64.568 62.100 0.016 0.000 1.156 62 T CB -0.763 68.113 68.868 0.013 0.000 0.863 62 T HN 0.825 nan 8.240 nan 0.000 0.430 63 A N 1.336 124.151 122.820 -0.010 0.000 1.858 63 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 63 A C 2.277 179.867 177.584 0.010 0.000 1.190 63 A CA 2.303 54.331 52.037 -0.015 0.000 0.617 63 A CB -1.079 17.912 19.000 -0.015 0.000 0.827 63 A HN 0.533 nan 8.150 nan 0.000 0.443 64 Q N 0.009 119.819 119.800 0.015 0.000 2.084 64 Q HA -0.266 4.074 4.340 -0.000 0.000 0.215 64 Q C 1.974 177.996 176.000 0.037 0.000 1.020 64 Q CA 3.276 59.094 55.803 0.026 0.000 0.887 64 Q CB -0.702 28.049 28.738 0.021 0.000 0.975 64 Q HN 0.611 nan 8.270 nan 0.000 0.413 65 A N 0.353 123.195 122.820 0.037 0.000 1.829 65 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 65 A C 2.194 179.822 177.584 0.073 0.000 1.207 65 A CA 1.841 53.908 52.037 0.049 0.000 0.622 65 A CB -1.229 17.799 19.000 0.047 0.000 0.846 65 A HN 0.519 nan 8.150 nan 0.000 0.447 66 L N -0.609 120.659 121.223 0.075 0.000 2.064 66 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 66 L C 2.766 179.753 176.870 0.196 0.000 1.077 66 L CA 1.509 56.432 54.840 0.139 0.000 0.766 66 L CB -1.228 40.812 42.059 -0.033 0.000 0.890 66 L HN 0.587 nan 8.230 nan 0.000 0.435 67 G N -0.131 108.735 108.800 0.111 0.000 2.433 67 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 67 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 67 G C 1.657 176.615 174.900 0.096 0.000 1.186 67 G CA 0.511 45.678 45.100 0.112 0.000 0.779 67 G HN 0.305 nan 8.290 nan 0.000 0.543 68 K N 0.945 121.389 120.400 0.072 0.000 2.280 68 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 68 K C 2.763 179.388 176.600 0.041 0.000 1.047 68 K CA 1.127 57.444 56.287 0.051 0.000 0.942 68 K CB -0.063 32.462 32.500 0.041 0.000 0.739 68 K HN 0.460 nan 8.250 nan 0.000 0.457 69 S N -0.077 115.659 115.700 0.060 0.000 2.547 69 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 69 S C 1.606 176.186 174.600 -0.033 0.000 0.980 69 S CA 0.822 59.038 58.200 0.026 0.000 0.941 69 S CB -0.446 62.792 63.200 0.063 0.000 0.763 69 S HN 0.448 nan 8.310 nan 0.000 0.532 70 G N 1.663 110.453 108.800 -0.017 0.000 2.200 70 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.268 70 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.268 70 G C 0.859 175.645 174.900 -0.189 0.000 0.986 70 G CA 1.034 46.093 45.100 -0.068 0.000 0.677 70 G HN 0.636 nan 8.290 nan 0.000 0.532 71 K N -1.290 118.931 120.400 -0.297 0.000 2.167 71 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 71 K C 0.622 176.744 176.600 -0.796 0.000 1.052 71 K CA 0.903 56.827 56.287 -0.604 0.000 0.956 71 K CB 0.121 32.111 32.500 -0.850 0.000 0.735 71 K HN 0.551 nan 8.250 nan 0.000 0.451 72 Y N -0.779 119.414 120.300 -0.179 0.000 2.496 72 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 72 Y C 1.103 176.848 175.900 -0.259 0.000 1.140 72 Y CA -0.865 57.111 58.100 -0.206 0.000 1.166 72 Y CB 0.897 39.321 38.460 -0.060 0.000 1.249 72 Y HN -0.064 nan 8.280 nan 0.000 0.479 73 H N 0.259 119.373 119.070 0.072 0.000 2.547 73 H HA 0.593 5.149 4.556 -0.000 0.000 0.272 73 H C -0.155 175.234 175.328 0.103 0.000 0.971 73 H CA 0.624 56.718 56.048 0.076 0.000 1.245 73 H CB 0.606 30.404 29.762 0.061 0.000 1.440 73 H HN 0.612 nan 8.280 nan 0.000 0.540 74 A N 1.286 124.284 122.820 0.297 0.000 2.577 74 A HA 0.509 4.828 4.320 -0.000 0.000 0.297 74 A C -1.468 176.296 177.584 0.299 0.000 1.060 74 A CA -0.834 51.377 52.037 0.290 0.000 0.697 74 A CB 1.243 20.466 19.000 0.372 0.000 1.281 74 A HN 0.187 nan 8.150 nan 0.000 0.402 75 I N 0.220 120.870 120.570 0.133 0.000 2.509 75 I HA 0.808 4.978 4.170 -0.000 0.000 0.293 75 I C -0.734 175.393 176.117 0.018 0.000 1.020 75 I CA -1.165 60.155 61.300 0.034 0.000 1.088 75 I CB 0.873 38.840 38.000 -0.056 0.000 1.267 75 I HN 0.508 nan 8.210 nan 0.000 0.430 76 V N 5.972 125.885 119.914 -0.001 0.000 2.417 76 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 76 V C -0.321 175.720 176.094 -0.088 0.000 1.024 76 V CA -0.150 62.127 62.300 -0.038 0.000 0.861 76 V CB 1.314 33.120 31.823 -0.028 0.000 0.985 76 V HN 0.999 nan 8.190 nan 0.000 0.436 77 C N 7.559 126.792 119.300 -0.113 0.000 2.322 77 C HA 0.769 5.229 4.460 -0.000 0.000 0.324 77 C C -0.402 174.462 174.990 -0.210 0.000 1.284 77 C CA -1.075 57.852 59.018 -0.152 0.000 1.606 77 C CB 0.160 27.817 27.740 -0.138 0.000 2.251 77 C HN 0.695 nan 8.230 nan 0.000 0.502 78 L N 2.924 124.029 121.223 -0.198 0.000 2.342 78 L HA 0.987 5.327 4.340 -0.000 0.000 0.271 78 L C 0.554 177.326 176.870 -0.164 0.000 1.008 78 L CA 0.498 55.219 54.840 -0.198 0.000 0.818 78 L CB 1.632 43.588 42.059 -0.172 0.000 1.296 78 L HN 1.079 nan 8.230 nan 0.000 0.427 79 G N 0.897 109.605 108.800 -0.155 0.000 2.451 79 G HA2 0.748 4.708 3.960 -0.000 0.000 0.292 79 G HA3 0.748 4.708 3.960 -0.000 0.000 0.292 79 G C -2.284 172.579 174.900 -0.063 0.000 1.427 79 G CA 0.009 45.062 45.100 -0.079 0.000 0.792 79 G HN 0.772 nan 8.290 nan 0.000 0.498 80 A N -0.794 122.036 122.820 0.017 0.000 2.456 80 A HA 0.754 5.074 4.320 -0.000 0.000 0.288 80 A C -1.271 176.361 177.584 0.081 0.000 1.042 80 A CA -0.216 51.851 52.037 0.051 0.000 0.738 80 A CB 1.787 20.846 19.000 0.099 0.000 1.266 80 A HN 2.146 nan 8.150 nan 0.000 0.407 81 V N 5.100 125.051 119.914 0.062 0.000 2.325 81 V HA 0.625 4.745 4.120 -0.000 0.000 0.280 81 V C -0.304 175.936 176.094 0.243 0.000 1.016 81 V CA -0.382 61.959 62.300 0.068 0.000 0.818 81 V CB 1.185 32.972 31.823 -0.060 0.000 1.019 81 V HN 1.426 nan 8.190 nan 0.000 0.434 82 V N 3.801 123.863 119.914 0.247 0.000 2.546 82 V HA 0.511 4.631 4.120 -0.000 0.000 0.284 82 V C 0.521 176.741 176.094 0.211 0.000 1.050 82 V CA -0.746 61.692 62.300 0.230 0.000 0.981 82 V CB 1.113 33.024 31.823 0.147 0.000 0.990 82 V HN 0.966 nan 8.190 nan 0.000 0.474 83 K N 3.756 124.109 120.400 -0.079 0.000 2.021 83 K HA 0.246 4.566 4.320 -0.000 0.000 0.238 83 K C 1.296 177.781 176.600 -0.193 0.000 1.149 83 K CA 0.634 56.575 56.287 -0.578 0.000 1.105 83 K CB -0.246 31.618 32.500 -1.060 0.000 1.246 83 K HN 1.023 nan 8.250 nan 0.000 0.307 84 G N 3.228 112.012 108.800 -0.026 0.000 2.454 84 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 84 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 84 G C 0.512 175.402 174.900 -0.016 0.000 1.217 84 G CA 0.944 46.049 45.100 0.009 0.000 0.799 84 G HN 0.633 nan 8.290 nan 0.000 0.538 85 D N -1.387 119.015 120.400 0.005 0.000 2.736 85 D HA 0.078 4.718 4.640 -0.000 0.000 0.146 85 D C 1.123 177.438 176.300 0.025 0.000 1.409 85 D CA 0.677 54.681 54.000 0.006 0.000 1.559 85 D CB -0.452 40.361 40.800 0.021 0.000 1.683 85 D HN 0.351 nan 8.370 nan 0.000 0.196 86 T N -0.083 114.515 114.554 0.072 0.000 2.698 86 T HA 0.086 4.436 4.350 -0.000 0.000 0.295 86 T C 1.456 176.249 174.700 0.155 0.000 1.007 86 T CA 0.319 62.481 62.100 0.103 0.000 0.980 86 T CB 1.023 69.966 68.868 0.125 0.000 1.036 86 T HN 0.145 nan 8.240 nan 0.000 0.526 87 S N -0.777 115.004 115.700 0.134 0.000 2.537 87 S HA -0.220 4.250 4.470 -0.000 0.000 0.240 87 S C 1.793 176.492 174.600 0.164 0.000 0.981 87 S CA 0.903 59.189 58.200 0.143 0.000 0.948 87 S CB -1.104 62.144 63.200 0.081 0.000 0.759 87 S HN 0.814 nan 8.310 nan 0.000 0.531 88 H N 0.580 119.709 119.070 0.099 0.000 2.357 88 H HA -0.216 4.340 4.556 -0.000 0.000 0.296 88 H C 1.728 177.114 175.328 0.096 0.000 1.108 88 H CA 2.209 58.304 56.048 0.077 0.000 1.273 88 H CB -0.752 29.048 29.762 0.062 0.000 1.367 88 H HN 0.703 nan 8.280 nan 0.000 0.498 89 Y N 2.165 122.557 120.300 0.153 0.000 2.014 89 Y HA -0.322 4.228 4.550 -0.000 0.000 0.272 89 Y C 2.359 178.292 175.900 0.055 0.000 1.164 89 Y CA 2.364 60.515 58.100 0.085 0.000 1.114 89 Y CB -0.679 37.818 38.460 0.061 0.000 0.961 89 Y HN 0.220 nan 8.280 nan 0.000 0.489 90 D N 0.528 120.976 120.400 0.079 0.000 2.127 90 D HA -0.333 4.307 4.640 -0.000 0.000 0.190 90 D C 2.334 178.578 176.300 -0.092 0.000 1.000 90 D CA 1.876 55.841 54.000 -0.059 0.000 0.839 90 D CB -0.983 39.853 40.800 0.061 0.000 0.955 90 D HN 0.535 nan 8.370 nan 0.000 0.446 91 A N 1.224 124.012 122.820 -0.053 0.000 1.882 91 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 91 A C 2.693 180.262 177.584 -0.026 0.000 1.253 91 A CA 2.823 54.821 52.037 -0.066 0.000 0.664 91 A CB -1.180 17.713 19.000 -0.178 0.000 0.838 91 A HN 0.174 nan 8.150 nan 0.000 0.460 92 V N -0.502 119.404 119.914 -0.012 0.000 2.220 92 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 92 V C 2.558 178.616 176.094 -0.059 0.000 1.049 92 V CA 2.165 64.492 62.300 0.045 0.000 1.003 92 V CB -1.192 30.649 31.823 0.029 0.000 0.634 92 V HN 0.405 nan 8.190 nan 0.000 0.444 93 V N 0.955 120.764 119.914 -0.176 0.000 2.277 93 V HA -0.359 3.761 4.120 -0.000 0.000 0.253 93 V C 2.340 178.372 176.094 -0.103 0.000 1.067 93 V CA 2.527 64.708 62.300 -0.198 0.000 1.047 93 V CB -0.994 30.569 31.823 -0.433 0.000 0.649 93 V HN 0.610 nan 8.190 nan 0.000 0.447 94 N N 0.126 118.759 118.700 -0.111 0.000 2.062 94 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 94 N C 2.098 177.549 175.510 -0.099 0.000 1.042 94 N CA 1.849 54.844 53.050 -0.092 0.000 0.845 94 N CB -0.645 37.796 38.487 -0.076 0.000 1.024 94 N HN 0.444 nan 8.380 nan 0.000 0.424 95 S N 1.442 117.065 115.700 -0.128 0.000 2.372 95 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 95 S C 2.154 176.607 174.600 -0.244 0.000 1.044 95 S CA 1.429 59.469 58.200 -0.266 0.000 1.050 95 S CB -0.533 62.355 63.200 -0.520 0.000 0.901 95 S HN 0.535 nan 8.310 nan 0.000 0.447 96 A N 1.323 124.054 122.820 -0.148 0.000 1.849 96 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 96 A C 2.331 179.978 177.584 0.105 0.000 1.202 96 A CA 2.364 54.375 52.037 -0.044 0.000 0.629 96 A CB -1.554 17.447 19.000 0.003 0.000 0.834 96 A HN 0.491 nan 8.150 nan 0.000 0.447 97 S N -0.746 115.079 115.700 0.209 0.000 2.369 97 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 97 S C 2.377 176.971 174.600 -0.009 0.000 1.043 97 S CA 2.506 60.790 58.200 0.139 0.000 1.074 97 S CB -0.756 62.331 63.200 -0.188 0.000 0.962 97 S HN 0.775 nan 8.310 nan 0.000 0.433 98 S N 0.349 116.009 115.700 -0.066 0.000 2.372 98 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 98 S C 2.024 176.590 174.600 -0.056 0.000 1.044 98 S CA 2.090 60.245 58.200 -0.075 0.000 1.050 98 S CB -1.461 61.685 63.200 -0.090 0.000 0.901 98 S HN 0.760 nan 8.310 nan 0.000 0.447 99 G N 0.960 109.715 108.800 -0.074 0.000 2.545 99 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 99 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 99 G C 1.536 176.427 174.900 -0.014 0.000 1.218 99 G CA 1.327 46.385 45.100 -0.069 0.000 0.787 99 G HN 0.502 nan 8.290 nan 0.000 0.571 100 V N 0.676 120.610 119.914 0.034 0.000 2.380 100 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 100 V C 2.707 178.831 176.094 0.051 0.000 1.063 100 V CA 1.751 64.094 62.300 0.072 0.000 1.055 100 V CB -0.567 31.378 31.823 0.203 0.000 0.657 100 V HN 0.333 nan 8.190 nan 0.000 0.455 101 L N 0.219 121.457 121.223 0.025 0.000 1.948 101 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 101 L C 2.639 179.511 176.870 0.003 0.000 1.074 101 L CA 2.414 57.252 54.840 -0.004 0.000 0.753 101 L CB -1.018 41.015 42.059 -0.043 0.000 0.888 101 L HN 0.299 nan 8.230 nan 0.000 0.432 102 S N 0.022 115.718 115.700 -0.007 0.000 2.381 102 S HA -0.342 4.128 4.470 -0.000 0.000 0.230 102 S C 2.046 176.654 174.600 0.012 0.000 1.052 102 S CA 1.601 59.800 58.200 -0.002 0.000 1.068 102 S CB -1.011 62.181 63.200 -0.013 0.000 0.918 102 S HN 0.705 nan 8.310 nan 0.000 0.448 103 A N 1.663 124.491 122.820 0.013 0.000 1.859 103 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 103 A C 2.441 180.047 177.584 0.037 0.000 1.209 103 A CA 2.160 54.211 52.037 0.023 0.000 0.639 103 A CB -1.756 17.255 19.000 0.018 0.000 0.835 103 A HN 0.558 nan 8.150 nan 0.000 0.450 104 G N -0.368 108.455 108.800 0.039 0.000 2.513 104 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 104 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 104 G C 1.430 176.372 174.900 0.070 0.000 1.160 104 G CA 1.309 46.441 45.100 0.053 0.000 0.767 104 G HN 0.341 nan 8.290 nan 0.000 0.571 105 L N 0.993 122.248 121.223 0.053 0.000 1.976 105 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 105 L C 2.691 179.595 176.870 0.056 0.000 1.071 105 L CA 1.687 56.561 54.840 0.056 0.000 0.746 105 L CB -1.516 40.563 42.059 0.034 0.000 0.890 105 L HN 0.213 nan 8.230 nan 0.000 0.432 106 N N 0.181 118.907 118.700 0.042 0.000 2.120 106 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 106 N C 1.997 177.537 175.510 0.050 0.000 1.024 106 N CA 1.674 54.748 53.050 0.039 0.000 0.852 106 N CB -0.399 38.106 38.487 0.029 0.000 1.003 106 N HN 0.431 nan 8.380 nan 0.000 0.424 107 S N -0.938 114.797 115.700 0.059 0.000 2.461 107 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 107 S C 1.609 176.266 174.600 0.096 0.000 1.005 107 S CA 0.808 59.050 58.200 0.070 0.000 0.942 107 S CB -0.292 62.952 63.200 0.072 0.000 0.776 107 S HN 0.465 nan 8.310 nan 0.000 0.514 108 G N 0.337 109.207 108.800 0.115 0.000 2.155 108 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 108 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 108 G C -0.006 175.047 174.900 0.255 0.000 0.983 108 G CA 0.276 45.479 45.100 0.171 0.000 0.676 108 G HN 0.861 nan 8.290 nan 0.000 0.528 109 V N 0.493 120.515 119.914 0.179 0.000 2.495 109 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 109 V C -1.986 174.154 176.094 0.076 0.000 1.031 109 V CA -2.096 60.298 62.300 0.157 0.000 0.871 109 V CB 2.093 33.991 31.823 0.125 0.000 0.988 109 V HN 0.033 nan 8.190 nan 0.000 0.432 110 P HA 0.116 nan 4.420 nan 0.000 0.262 110 P C -0.778 176.514 177.300 -0.012 0.000 1.199 110 P CA 0.100 63.144 63.100 -0.092 0.000 0.763 110 P CB 0.061 31.601 31.700 -0.266 0.000 0.790 111 C N 4.778 124.080 119.300 0.003 0.000 2.293 111 C HA 0.308 4.768 4.460 -0.000 0.000 0.323 111 C C 0.298 175.300 174.990 0.019 0.000 1.240 111 C CA -0.729 58.299 59.018 0.015 0.000 1.497 111 C CB 0.493 28.249 27.740 0.026 0.000 2.171 111 C HN 0.320 nan 8.230 nan 0.000 0.465 112 V N 3.568 123.483 119.914 0.001 0.000 2.488 112 V HA 0.104 4.224 4.120 -0.000 0.000 0.277 112 V C 0.067 176.175 176.094 0.024 0.000 1.046 112 V CA -0.047 62.255 62.300 0.003 0.000 0.986 112 V CB 0.515 32.309 31.823 -0.048 0.000 0.989 112 V HN 0.773 nan 8.190 nan 0.000 0.475 113 F N 4.760 124.669 119.950 -0.069 0.000 2.567 113 F HA 0.537 5.064 4.527 -0.000 0.000 0.352 113 F C 1.084 176.843 175.800 -0.067 0.000 1.229 113 F CA -0.523 57.438 58.000 -0.065 0.000 1.228 113 F CB 0.114 39.077 39.000 -0.061 0.000 1.568 113 F HN 0.522 nan 8.300 nan 0.000 0.634 114 G N 5.277 113.894 108.800 -0.305 0.000 4.198 114 G HA2 0.407 4.367 3.960 -0.000 0.000 0.282 114 G HA3 0.407 4.367 3.960 -0.000 0.000 0.282 114 G C -1.175 173.503 174.900 -0.370 0.000 1.262 114 G CA -0.199 44.752 45.100 -0.249 0.000 1.473 114 G HN 0.499 nan 8.290 nan 0.000 0.624 115 V N 1.374 120.899 119.914 -0.648 0.000 2.540 115 V HA 0.631 4.751 4.120 -0.000 0.000 0.302 115 V C -0.319 175.636 176.094 -0.231 0.000 1.035 115 V CA -1.104 60.885 62.300 -0.518 0.000 0.873 115 V CB 1.495 32.882 31.823 -0.727 0.000 0.992 115 V HN 0.232 nan 8.190 nan 0.000 0.428 116 L N 5.815 126.987 121.223 -0.086 0.000 2.397 116 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 116 L C 0.772 177.684 176.870 0.070 0.000 1.148 116 L CA 0.221 55.074 54.840 0.022 0.000 0.825 116 L CB 1.543 43.626 42.059 0.040 0.000 1.117 116 L HN 0.926 nan 8.230 nan 0.000 0.456 117 T N -1.985 112.645 114.554 0.128 0.000 3.697 117 T HA 0.279 4.629 4.350 -0.000 0.000 0.260 117 T C -0.028 174.824 174.700 0.253 0.000 0.998 117 T CA -0.613 61.596 62.100 0.182 0.000 1.128 117 T CB -0.348 68.603 68.868 0.138 0.000 1.082 117 T HN 0.431 nan 8.240 nan 0.000 0.541 118 C N 1.365 120.779 119.300 0.190 0.000 2.470 118 C HA 0.398 4.858 4.460 -0.000 0.000 0.350 118 C C 1.739 176.801 174.990 0.120 0.000 1.341 118 C CA -0.403 58.698 59.018 0.138 0.000 2.440 118 C CB 0.858 28.651 27.740 0.089 0.000 2.295 118 C HN 0.635 nan 8.230 nan 0.000 0.645 119 D N 0.819 121.234 120.400 0.025 0.000 2.121 119 D HA -0.016 4.624 4.640 -0.000 0.000 0.209 119 D C 0.315 176.591 176.300 -0.040 0.000 0.981 119 D CA 1.238 55.191 54.000 -0.077 0.000 0.875 119 D CB -0.431 40.315 40.800 -0.089 0.000 1.016 119 D HN 0.771 nan 8.370 nan 0.000 0.452 120 N N -0.048 118.643 118.700 -0.015 0.000 2.515 120 N HA 0.088 4.828 4.740 -0.000 0.000 0.279 120 N C 0.721 176.243 175.510 0.021 0.000 1.164 120 N CA -0.424 52.624 53.050 -0.004 0.000 0.982 120 N CB 1.246 39.726 38.487 -0.011 0.000 1.170 120 N HN -0.185 nan 8.380 nan 0.000 0.474 121 M N 0.556 120.168 119.600 0.020 0.000 2.088 121 M HA -0.253 4.227 4.480 -0.000 0.000 0.256 121 M C 1.425 177.745 176.300 0.033 0.000 1.071 121 M CA 1.782 57.099 55.300 0.029 0.000 1.097 121 M CB -1.013 31.581 32.600 -0.009 0.000 1.315 121 M HN 0.853 nan 8.290 nan 0.000 0.406 122 D N -0.849 119.560 120.400 0.014 0.000 2.133 122 D HA -0.256 4.384 4.640 -0.000 0.000 0.192 122 D C 1.783 178.103 176.300 0.034 0.000 1.001 122 D CA 2.086 56.099 54.000 0.021 0.000 0.844 122 D CB -0.153 40.652 40.800 0.008 0.000 0.944 122 D HN 0.660 nan 8.370 nan 0.000 0.447 123 Q N 0.311 120.129 119.800 0.031 0.000 2.112 123 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 123 Q C 2.376 178.403 176.000 0.046 0.000 0.987 123 Q CA 1.718 57.541 55.803 0.034 0.000 0.858 123 Q CB -0.228 28.530 28.738 0.034 0.000 0.905 123 Q HN 0.332 nan 8.270 nan 0.000 0.420 124 A N 1.390 124.246 122.820 0.059 0.000 1.851 124 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 124 A C 2.040 179.669 177.584 0.075 0.000 1.195 124 A CA 1.545 53.626 52.037 0.073 0.000 0.622 124 A CB -0.756 18.300 19.000 0.094 0.000 0.831 124 A HN 0.314 nan 8.150 nan 0.000 0.444 125 I N 0.975 121.600 120.570 0.091 0.000 2.229 125 I HA -0.300 3.870 4.170 -0.000 0.000 0.250 125 I C 1.918 178.077 176.117 0.069 0.000 1.096 125 I CA 1.600 62.965 61.300 0.108 0.000 1.358 125 I CB -1.773 36.296 38.000 0.116 0.000 1.047 125 I HN 0.400 nan 8.210 nan 0.000 0.422 126 N N 0.668 119.398 118.700 0.051 0.000 2.270 126 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 126 N C 1.796 177.321 175.510 0.025 0.000 1.016 126 N CA 0.731 53.801 53.050 0.034 0.000 0.870 126 N CB -0.045 38.459 38.487 0.028 0.000 0.979 126 N HN 0.349 nan 8.380 nan 0.000 0.431 127 R N 0.892 121.408 120.500 0.028 0.000 2.236 127 R HA 0.125 4.465 4.340 -0.000 0.000 0.208 127 R C 0.665 176.968 176.300 0.006 0.000 1.036 127 R CA 0.038 56.147 56.100 0.015 0.000 1.001 127 R CB -0.315 29.998 30.300 0.021 0.000 0.896 127 R HN 0.050 nan 8.270 nan 0.000 0.464 128 A N 0.413 123.244 122.820 0.018 0.000 3.258 128 A HA 0.481 4.801 4.320 -0.000 0.000 0.275 128 A C 0.726 178.309 177.584 -0.001 0.000 1.452 128 A CA 0.257 52.297 52.037 0.006 0.000 1.120 128 A CB -0.519 18.496 19.000 0.024 0.000 1.107 128 A HN 0.337 nan 8.150 nan 0.000 0.651 129 G N -1.056 107.739 108.800 -0.007 0.000 2.130 129 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.216 129 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.216 129 G C 0.627 175.529 174.900 0.003 0.000 0.999 129 G CA 0.198 45.293 45.100 -0.008 0.000 0.686 129 G HN 1.376 nan 8.290 nan 0.000 0.515 130 G N -0.240 108.566 108.800 0.011 0.000 2.736 130 G HA2 0.616 4.576 3.960 -0.000 0.000 0.229 130 G HA3 0.616 4.576 3.960 -0.000 0.000 0.229 130 G C 1.002 175.908 174.900 0.010 0.000 1.380 130 G CA 0.143 45.253 45.100 0.016 0.000 1.040 130 G HN 0.782 nan 8.290 nan 0.000 0.568 131 K N -1.049 119.358 120.400 0.011 0.000 2.555 131 K HA 0.276 4.596 4.320 -0.000 0.000 0.193 131 K C 1.327 177.929 176.600 0.005 0.000 1.032 131 K CA 1.091 57.382 56.287 0.007 0.000 1.004 131 K CB 0.192 32.696 32.500 0.008 0.000 0.804 131 K HN 0.262 nan 8.250 nan 0.000 0.496 132 A N 1.155 123.978 122.820 0.006 0.000 2.387 132 A HA 0.472 4.792 4.320 -0.000 0.000 0.234 132 A C 0.911 178.492 177.584 -0.004 0.000 1.253 132 A CA 0.163 52.202 52.037 0.004 0.000 0.894 132 A CB -0.196 18.810 19.000 0.010 0.000 0.963 132 A HN 0.552 nan 8.150 nan 0.000 0.508 133 G N 0.059 108.855 108.800 -0.007 0.000 2.568 133 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.222 133 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.222 133 G C -0.518 174.370 174.900 -0.021 0.000 1.321 133 G CA -0.058 45.032 45.100 -0.017 0.000 0.893 133 G HN 0.942 nan 8.290 nan 0.000 0.569 134 N N 0.122 118.800 118.700 -0.037 0.000 2.558 134 N HA 0.267 5.007 4.740 -0.000 0.000 0.285 134 N C 0.846 176.316 175.510 -0.067 0.000 1.112 134 N CA -0.197 52.825 53.050 -0.047 0.000 0.857 134 N CB 1.608 40.062 38.487 -0.055 0.000 1.376 134 N HN 0.733 nan 8.380 nan 0.000 0.526 135 K N 2.142 122.508 120.400 -0.057 0.000 2.063 135 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 135 K C 1.643 178.177 176.600 -0.110 0.000 1.048 135 K CA 1.862 58.106 56.287 -0.072 0.000 0.928 135 K CB -0.230 32.238 32.500 -0.052 0.000 0.713 135 K HN 0.653 nan 8.250 nan 0.000 0.442 136 G N 0.680 109.413 108.800 -0.112 0.000 2.586 136 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 136 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 136 G C 1.549 176.327 174.900 -0.204 0.000 1.216 136 G CA 1.465 46.477 45.100 -0.146 0.000 0.786 136 G HN 0.469 nan 8.290 nan 0.000 0.583 137 A N 0.840 123.546 122.820 -0.190 0.000 1.873 137 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 137 A C 2.192 179.606 177.584 -0.284 0.000 1.193 137 A CA 2.262 54.152 52.037 -0.245 0.000 0.629 137 A CB -0.641 18.258 19.000 -0.169 0.000 0.826 137 A HN 0.519 nan 8.150 nan 0.000 0.447 138 E N -0.040 120.036 120.200 -0.207 0.000 2.070 138 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 138 E C 2.348 178.808 176.600 -0.234 0.000 1.004 138 E CA 1.585 57.867 56.400 -0.198 0.000 0.805 138 E CB -0.251 29.371 29.700 -0.129 0.000 0.744 138 E HN 0.610 nan 8.360 nan 0.000 0.451 139 S N 0.792 116.361 115.700 -0.219 0.000 2.359 139 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 139 S C 2.145 176.554 174.600 -0.318 0.000 1.035 139 S CA 1.079 59.149 58.200 -0.216 0.000 1.018 139 S CB -0.408 62.683 63.200 -0.182 0.000 0.876 139 S HN 0.436 nan 8.310 nan 0.000 0.448 140 A N 2.387 124.918 122.820 -0.482 0.000 1.859 140 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 140 A C 2.116 179.256 177.584 -0.740 0.000 1.198 140 A CA 1.491 53.005 52.037 -0.873 0.000 0.629 140 A CB -1.043 17.149 19.000 -1.347 0.000 0.830 140 A HN 0.412 nan 8.150 nan 0.000 0.446 141 L N -0.001 120.844 121.223 -0.630 0.000 2.021 141 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 141 L C 2.452 179.090 176.870 -0.386 0.000 1.074 141 L CA 2.952 57.455 54.840 -0.562 0.000 0.760 141 L CB -1.732 40.031 42.059 -0.494 0.000 0.889 141 L HN 0.459 nan 8.230 nan 0.000 0.433 142 T N 0.391 114.762 114.554 -0.305 0.000 2.720 142 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 142 T C 1.952 176.532 174.700 -0.200 0.000 1.037 142 T CA 1.507 63.478 62.100 -0.216 0.000 1.144 142 T CB -0.329 68.439 68.868 -0.166 0.000 0.864 142 T HN 0.572 nan 8.240 nan 0.000 0.444 143 A N 1.348 124.035 122.820 -0.222 0.000 1.873 143 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 143 A C 2.242 179.764 177.584 -0.103 0.000 1.193 143 A CA 1.663 53.614 52.037 -0.142 0.000 0.629 143 A CB -0.959 17.937 19.000 -0.173 0.000 0.826 143 A HN 0.536 nan 8.150 nan 0.000 0.447 144 I N -0.894 119.529 120.570 -0.246 0.000 2.052 144 I HA -0.343 3.827 4.170 -0.000 0.000 0.235 144 I C 2.640 178.679 176.117 -0.130 0.000 1.046 144 I CA 2.158 63.382 61.300 -0.125 0.000 1.308 144 I CB -0.611 37.286 38.000 -0.172 0.000 1.031 144 I HN 0.579 nan 8.210 nan 0.000 0.395 145 E N 0.539 120.648 120.200 -0.151 0.000 2.114 145 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 145 E C 2.334 178.854 176.600 -0.133 0.000 1.008 145 E CA 1.676 57.998 56.400 -0.131 0.000 0.810 145 E CB 0.053 29.671 29.700 -0.138 0.000 0.739 145 E HN 0.278 nan 8.360 nan 0.000 0.456 146 M N 0.341 119.847 119.600 -0.157 0.000 2.067 146 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 146 M C 2.438 178.585 176.300 -0.256 0.000 1.069 146 M CA 1.621 56.783 55.300 -0.230 0.000 1.117 146 M CB -1.413 31.017 32.600 -0.283 0.000 1.334 146 M HN 0.263 nan 8.290 nan 0.000 0.407 147 A N -0.145 122.567 122.820 -0.181 0.000 1.849 147 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 147 A C 2.481 179.993 177.584 -0.120 0.000 1.202 147 A CA 2.954 54.898 52.037 -0.155 0.000 0.629 147 A CB -1.418 17.423 19.000 -0.266 0.000 0.834 147 A HN 0.517 nan 8.150 nan 0.000 0.447 148 S N -0.720 114.790 115.700 -0.318 0.000 2.372 148 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 148 S C 1.972 176.698 174.600 0.211 0.000 1.044 148 S CA 1.913 60.089 58.200 -0.039 0.000 1.050 148 S CB -0.639 62.553 63.200 -0.013 0.000 0.901 148 S HN 0.622 nan 8.310 nan 0.000 0.447 149 L N 0.646 121.954 121.223 0.142 0.000 2.013 149 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 149 L C 2.051 179.366 176.870 0.743 0.000 1.073 149 L CA 2.109 57.116 54.840 0.279 0.000 0.753 149 L CB -0.964 41.218 42.059 0.205 0.000 0.890 149 L HN 0.340 nan 8.230 nan 0.000 0.432 150 F N 0.006 120.176 119.950 0.367 0.000 2.202 150 F HA -0.112 4.414 4.527 -0.000 0.000 0.301 150 F C 1.334 177.249 175.800 0.193 0.000 1.082 150 F CA 0.774 58.999 58.000 0.375 0.000 1.313 150 F CB -0.706 38.453 39.000 0.265 0.000 1.024 150 F HN 0.206 nan 8.300 nan 0.000 0.495 151 E N -0.731 119.733 120.200 0.441 0.000 2.731 151 E HA 0.167 4.517 4.350 -0.000 0.000 0.220 151 E C 0.739 177.563 176.600 0.374 0.000 1.087 151 E CA 0.031 56.621 56.400 0.317 0.000 1.020 151 E CB -0.237 29.671 29.700 0.347 0.000 1.339 151 E HN 0.326 nan 8.360 nan 0.000 0.444 152 H N -0.333 118.843 119.070 0.178 0.000 1.801 152 H HA -0.110 4.446 4.556 -0.000 0.000 0.116 152 H C 0.705 176.131 175.328 0.162 0.000 0.973 152 H CA 1.140 57.313 56.048 0.208 0.000 0.422 152 H CB 0.040 29.988 29.762 0.311 0.000 0.320 152 H HN 0.420 nan 8.280 nan 0.000 0.213 153 H N 1.891 121.113 119.070 0.253 0.000 2.379 153 H HA 0.295 4.851 4.556 -0.000 0.000 0.308 153 H C 2.270 177.605 175.328 0.011 0.000 1.047 153 H CA 1.810 57.912 56.048 0.090 0.000 1.371 153 H CB -0.118 29.808 29.762 0.274 0.000 1.449 153 H HN 0.146 nan 8.280 nan 0.000 0.564 154 L N 0.088 120.605 121.223 -1.177 0.000 3.437 154 L HA -0.415 3.925 4.340 -0.000 0.000 0.069 154 L C -0.201 176.148 176.870 -0.868 0.000 4.438 154 L CA 3.125 57.416 54.840 -0.916 0.000 0.479 154 L CB -1.561 40.302 42.059 -0.327 0.000 3.549 154 L HN 0.765 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.158 120.400 -0.403 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 155 K CB 0.000 32.449 32.500 -0.084 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543