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 3n39_1_C DATA FIRST_RESID 3 DATA SEQUENCE QLVYFSSSSE NTQRFIERLG LPAVRIPLNE RERIQVDEPY ILIVPSYGGG DATA SEQUENCE GTAGAVPRQV IRFLNDEHNR ALLRGVIASG NRNFGEAYGR AGDVIARKCG DATA SEQUENCE VPWLYRFELM GTQSDIENVR KGVTEFWQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.203 176.000 0.339 0.000 1.003 3 Q CA 0.000 55.907 55.803 0.173 0.000 1.022 3 Q CB 0.000 28.819 28.738 0.135 0.000 1.108 4 L N 1.306 122.691 121.223 0.269 0.000 2.365 4 L HA 0.768 5.109 4.340 0.002 0.000 0.273 4 L C -0.375 176.644 176.870 0.247 0.000 1.000 4 L CA -1.034 53.984 54.840 0.297 0.000 0.819 4 L CB 2.142 44.341 42.059 0.234 0.000 1.284 4 L HN 0.265 nan 8.230 nan 0.000 0.418 5 V N 2.851 122.902 119.914 0.227 0.000 2.555 5 V HA 0.553 4.674 4.120 0.002 0.000 0.302 5 V C -1.011 175.186 176.094 0.172 0.000 1.038 5 V CA -0.613 61.707 62.300 0.033 0.000 0.887 5 V CB 1.614 33.199 31.823 -0.396 0.000 0.991 5 V HN 0.680 nan 8.190 nan 0.000 0.434 6 Y N 3.278 123.544 120.300 -0.057 0.000 2.597 6 Y HA 0.817 5.369 4.550 0.003 0.000 0.340 6 Y C -1.669 174.258 175.900 0.046 0.000 1.097 6 Y CA -1.590 56.529 58.100 0.032 0.000 1.037 6 Y CB 1.750 40.268 38.460 0.096 0.000 1.305 6 Y HN 0.521 nan 8.280 nan 0.000 0.463 7 F N 1.900 121.835 119.950 -0.024 0.000 2.546 7 F HA 0.794 5.322 4.527 0.001 0.000 0.320 7 F C -0.848 175.027 175.800 0.124 0.000 1.076 7 F CA -0.498 57.452 58.000 -0.084 0.000 0.928 7 F CB 2.163 41.119 39.000 -0.074 0.000 1.189 7 F HN 0.718 nan 8.300 nan 0.000 0.465 8 S N 2.896 118.050 115.700 -0.910 0.000 2.546 8 S HA 0.653 5.124 4.470 0.002 0.000 0.274 8 S C -1.022 173.033 174.600 -0.907 0.000 1.121 8 S CA -0.517 57.346 58.200 -0.562 0.000 0.887 8 S CB 1.520 64.678 63.200 -0.069 0.000 1.094 8 S HN 0.762 nan 8.310 nan 0.000 0.474 9 S N 1.375 116.842 115.700 -0.389 0.000 2.671 9 S HA 0.255 4.726 4.470 0.002 0.000 0.272 9 S C 1.547 176.086 174.600 -0.101 0.000 1.174 9 S CA -0.055 58.024 58.200 -0.201 0.000 1.004 9 S CB 0.890 64.111 63.200 0.035 0.000 1.077 9 S HN 0.935 nan 8.310 nan 0.000 0.553 10 S N 0.695 116.370 115.700 -0.041 0.000 2.500 10 S HA -0.100 4.371 4.470 0.002 0.000 0.239 10 S C 1.620 176.227 174.600 0.013 0.000 0.989 10 S CA 1.064 59.255 58.200 -0.015 0.000 0.951 10 S CB -0.627 62.571 63.200 -0.003 0.000 0.759 10 S HN 0.657 nan 8.310 nan 0.000 0.523 11 S N 1.181 116.903 115.700 0.037 0.000 2.461 11 S HA 0.094 4.565 4.470 0.002 0.000 0.228 11 S C 0.590 175.221 174.600 0.052 0.000 1.005 11 S CA 0.413 58.647 58.200 0.057 0.000 0.942 11 S CB -0.666 62.590 63.200 0.093 0.000 0.776 11 S HN 0.596 nan 8.310 nan 0.000 0.514 12 E N 0.696 120.919 120.200 0.039 0.000 2.476 12 E HA -0.195 4.156 4.350 0.002 0.000 0.251 12 E C 0.119 176.766 176.600 0.078 0.000 1.130 12 E CA 0.411 56.838 56.400 0.044 0.000 0.736 12 E CB -1.561 28.161 29.700 0.036 0.000 1.298 12 E HN 0.527 nan 8.360 nan 0.000 0.400 13 N N -0.412 118.342 118.700 0.091 0.000 2.142 13 N HA -0.094 4.647 4.740 0.002 0.000 0.186 13 N C 1.644 177.260 175.510 0.176 0.000 1.023 13 N CA 1.901 55.022 53.050 0.119 0.000 0.852 13 N CB -0.135 38.411 38.487 0.097 0.000 0.998 13 N HN 0.223 nan 8.380 nan 0.000 0.424 14 T N 1.033 115.691 114.554 0.173 0.000 2.857 14 T HA -0.133 4.218 4.350 0.002 0.000 0.266 14 T C 1.936 176.754 174.700 0.197 0.000 1.048 14 T CA 1.003 63.252 62.100 0.248 0.000 1.139 14 T CB -0.153 68.857 68.868 0.237 0.000 0.874 14 T HN 0.212 nan 8.240 nan 0.000 0.455 15 Q N 1.663 121.557 119.800 0.158 0.000 2.112 15 Q HA -0.110 4.231 4.340 0.002 0.000 0.206 15 Q C 2.194 178.217 176.000 0.038 0.000 0.987 15 Q CA 1.674 57.544 55.803 0.111 0.000 0.858 15 Q CB -0.192 28.626 28.738 0.133 0.000 0.905 15 Q HN 0.425 nan 8.270 nan 0.000 0.420 16 R N -1.021 119.527 120.500 0.080 0.000 2.193 16 R HA -0.033 4.308 4.340 0.002 0.000 0.213 16 R C 2.035 178.371 176.300 0.060 0.000 1.055 16 R CA 0.852 56.986 56.100 0.057 0.000 0.995 16 R CB -0.309 30.035 30.300 0.072 0.000 0.893 16 R HN 0.327 nan 8.270 nan 0.000 0.459 17 F N 1.226 121.157 119.950 -0.032 0.000 2.206 17 F HA -0.059 4.467 4.527 -0.001 0.000 0.298 17 F C 1.820 177.523 175.800 -0.160 0.000 1.090 17 F CA 1.192 59.139 58.000 -0.087 0.000 1.323 17 F CB -0.009 38.963 39.000 -0.048 0.000 1.028 17 F HN -0.179 nan 8.300 nan 0.000 0.492 18 I N 0.183 120.607 120.570 -0.243 0.000 2.500 18 I HA -0.164 4.007 4.170 0.002 0.000 0.252 18 I C 2.070 178.006 176.117 -0.302 0.000 1.142 18 I CA 0.970 62.032 61.300 -0.397 0.000 1.451 18 I CB -0.348 37.323 38.000 -0.548 0.000 1.093 18 I HN 0.124 nan 8.210 nan 0.000 0.430 19 E N 0.408 120.488 120.200 -0.200 0.000 2.150 19 E HA -0.182 4.169 4.350 0.002 0.000 0.193 19 E C 2.012 178.519 176.600 -0.154 0.000 0.985 19 E CA 0.856 57.176 56.400 -0.132 0.000 0.814 19 E CB 0.028 29.687 29.700 -0.069 0.000 0.752 19 E HN 0.394 nan 8.360 nan 0.000 0.466 20 R N -0.023 120.351 120.500 -0.209 0.000 2.300 20 R HA 0.146 4.487 4.340 0.002 0.000 0.199 20 R C 2.101 178.208 176.300 -0.322 0.000 0.920 20 R CA -0.036 55.933 56.100 -0.218 0.000 1.046 20 R CB 0.213 30.408 30.300 -0.176 0.000 0.984 20 R HN 0.145 nan 8.270 nan 0.000 0.493 21 L N -0.821 120.133 121.223 -0.450 0.000 2.095 21 L HA 0.019 4.360 4.340 0.002 0.000 0.204 21 L C 1.389 178.099 176.870 -0.267 0.000 1.080 21 L CA 1.520 56.071 54.840 -0.483 0.000 0.759 21 L CB -0.062 41.622 42.059 -0.626 0.000 0.914 21 L HN 0.502 nan 8.230 nan 0.000 0.439 22 G N -0.363 108.314 108.800 -0.204 0.000 2.299 22 G HA2 -0.282 3.679 3.960 0.002 0.000 0.237 22 G HA3 -0.282 3.679 3.960 0.002 0.000 0.237 22 G C 0.349 175.196 174.900 -0.089 0.000 1.027 22 G CA 0.186 45.212 45.100 -0.124 0.000 0.619 22 G HN 0.227 nan 8.290 nan 0.000 0.513 23 L N 2.386 123.552 121.223 -0.095 0.000 2.426 23 L HA 0.390 4.731 4.340 0.002 0.000 0.271 23 L C -1.550 175.310 176.870 -0.017 0.000 1.169 23 L CA -1.744 53.073 54.840 -0.038 0.000 0.836 23 L CB 0.369 42.420 42.059 -0.014 0.000 1.112 23 L HN -0.017 nan 8.230 nan 0.000 0.465 24 P HA 0.185 nan 4.420 nan 0.000 0.264 24 P C -1.008 176.334 177.300 0.070 0.000 1.193 24 P CA 0.084 63.204 63.100 0.034 0.000 0.763 24 P CB 0.787 32.506 31.700 0.033 0.000 0.810 25 A N 2.613 125.490 122.820 0.095 0.000 2.572 25 A HA 0.641 4.962 4.320 0.002 0.000 0.295 25 A C -1.413 176.302 177.584 0.218 0.000 1.072 25 A CA -0.661 51.482 52.037 0.177 0.000 0.691 25 A CB 1.706 20.810 19.000 0.172 0.000 1.291 25 A HN 0.411 nan 8.150 nan 0.000 0.404 26 V N 1.520 121.552 119.914 0.197 0.000 2.628 26 V HA 0.695 4.816 4.120 0.002 0.000 0.306 26 V C -0.052 175.956 176.094 -0.145 0.000 1.045 26 V CA -0.781 61.557 62.300 0.062 0.000 0.905 26 V CB 1.647 33.476 31.823 0.010 0.000 0.997 26 V HN 0.971 nan 8.190 nan 0.000 0.436 27 R N 5.191 125.496 120.500 -0.325 0.000 2.368 27 R HA 0.549 4.890 4.340 0.002 0.000 0.302 27 R C -0.627 175.421 176.300 -0.420 0.000 1.002 27 R CA -0.662 54.985 56.100 -0.754 0.000 0.929 27 R CB 1.084 30.986 30.300 -0.662 0.000 1.073 27 R HN 0.759 nan 8.270 nan 0.000 0.464 28 I N 7.078 127.394 120.570 -0.422 0.000 2.517 28 I HA 0.108 4.279 4.170 0.002 0.000 0.285 28 I C -1.819 174.285 176.117 -0.022 0.000 1.106 28 I CA -1.810 59.372 61.300 -0.198 0.000 1.402 28 I CB 0.951 38.842 38.000 -0.182 0.000 1.399 28 I HN 0.417 nan 8.210 nan 0.000 0.535 29 P HA -0.025 nan 4.420 nan 0.000 0.265 29 P C 0.718 178.088 177.300 0.117 0.000 1.187 29 P CA 0.057 63.174 63.100 0.029 0.000 0.766 29 P CB 0.750 32.469 31.700 0.032 0.000 0.820 30 L N 2.100 123.369 121.223 0.077 0.000 2.109 30 L HA -0.048 4.293 4.340 0.002 0.000 0.207 30 L C 1.145 178.078 176.870 0.106 0.000 1.086 30 L CA 0.834 55.751 54.840 0.129 0.000 0.760 30 L CB -0.179 41.892 42.059 0.019 0.000 0.910 30 L HN 0.467 nan 8.230 nan 0.000 0.437 31 N N 1.022 119.756 118.700 0.057 0.000 2.452 31 N HA -0.088 4.653 4.740 0.002 0.000 0.266 31 N C 0.635 176.169 175.510 0.040 0.000 1.209 31 N CA 0.367 53.440 53.050 0.039 0.000 0.929 31 N CB 1.211 39.712 38.487 0.023 0.000 1.063 31 N HN 0.264 nan 8.380 nan 0.000 0.472 32 E N 3.019 123.235 120.200 0.028 0.000 2.204 32 E HA -0.125 4.226 4.350 0.002 0.000 0.194 32 E C 1.387 177.995 176.600 0.013 0.000 0.989 32 E CA 0.871 57.280 56.400 0.016 0.000 0.824 32 E CB 0.292 29.992 29.700 -0.001 0.000 0.756 32 E HN 0.561 nan 8.360 nan 0.000 0.477 33 R N 1.030 121.538 120.500 0.013 0.000 2.090 33 R HA -0.012 4.329 4.340 0.002 0.000 0.228 33 R C 0.447 176.756 176.300 0.014 0.000 1.110 33 R CA 0.601 56.707 56.100 0.010 0.000 0.973 33 R CB 0.021 30.325 30.300 0.007 0.000 0.869 33 R HN 0.189 nan 8.270 nan 0.000 0.440 34 E N 1.749 121.961 120.200 0.020 0.000 2.217 34 E HA 0.087 4.437 4.350 0.002 0.000 0.279 34 E C -0.437 176.186 176.600 0.037 0.000 1.068 34 E CA -0.066 56.349 56.400 0.024 0.000 0.882 34 E CB 0.742 30.455 29.700 0.022 0.000 1.039 34 E HN -0.081 nan 8.360 nan 0.000 0.418 35 R N 2.586 123.109 120.500 0.038 0.000 2.562 35 R HA 0.509 4.850 4.340 0.002 0.000 0.298 35 R C -0.367 175.975 176.300 0.070 0.000 0.961 35 R CA -0.888 55.249 56.100 0.062 0.000 0.881 35 R CB 1.296 31.620 30.300 0.041 0.000 1.159 35 R HN 0.553 nan 8.270 nan 0.000 0.450 36 I N 1.227 121.875 120.570 0.130 0.000 2.562 36 I HA 0.283 4.454 4.170 0.002 0.000 0.301 36 I C -0.417 175.793 176.117 0.155 0.000 1.003 36 I CA -0.573 60.808 61.300 0.135 0.000 1.127 36 I CB 1.656 39.738 38.000 0.135 0.000 1.304 36 I HN 0.330 nan 8.210 nan 0.000 0.446 37 Q N 5.146 125.006 119.800 0.100 0.000 2.337 37 Q HA 0.565 4.906 4.340 0.002 0.000 0.266 37 Q C -1.535 174.554 176.000 0.148 0.000 1.023 37 Q CA -0.856 54.996 55.803 0.082 0.000 0.829 37 Q CB 2.958 31.684 28.738 -0.021 0.000 1.306 37 Q HN 0.394 nan 8.270 nan 0.000 0.449 38 V N 2.127 122.162 119.914 0.202 0.000 2.495 38 V HA 0.201 4.322 4.120 0.002 0.000 0.298 38 V C -0.392 175.844 176.094 0.237 0.000 1.031 38 V CA -0.507 61.905 62.300 0.187 0.000 0.871 38 V CB 1.825 33.733 31.823 0.140 0.000 0.988 38 V HN 0.787 nan 8.190 nan 0.000 0.432 39 D N 3.252 123.771 120.400 0.199 0.000 2.463 39 D HA 0.169 4.810 4.640 0.002 0.000 0.224 39 D C 0.374 176.738 176.300 0.107 0.000 1.174 39 D CA 0.160 54.271 54.000 0.185 0.000 0.829 39 D CB 0.776 41.680 40.800 0.173 0.000 0.993 39 D HN 0.801 nan 8.370 nan 0.000 0.497 40 E N 0.020 120.298 120.200 0.130 0.000 2.383 40 E HA 0.437 4.788 4.350 0.002 0.000 0.275 40 E C -3.266 173.474 176.600 0.233 0.000 0.918 40 E CA -2.237 54.236 56.400 0.121 0.000 0.764 40 E CB 1.720 31.466 29.700 0.076 0.000 1.252 40 E HN -0.294 nan 8.360 nan 0.000 0.449 41 P HA 0.167 nan 4.420 nan 0.000 0.269 41 P C -1.187 176.362 177.300 0.414 0.000 1.209 41 P CA 0.318 63.557 63.100 0.232 0.000 0.776 41 P CB -0.093 31.705 31.700 0.162 0.000 0.876 42 Y N -0.492 120.073 120.300 0.442 0.000 2.638 42 Y HA 0.687 5.238 4.550 0.001 0.000 0.335 42 Y C -1.422 174.724 175.900 0.409 0.000 1.155 42 Y CA -1.517 56.869 58.100 0.477 0.000 1.046 42 Y CB 0.737 39.379 38.460 0.303 0.000 1.303 42 Y HN 0.087 nan 8.280 nan 0.000 0.460 43 I N 3.149 124.002 120.570 0.471 0.000 2.377 43 I HA 0.353 4.524 4.170 0.002 0.000 0.293 43 I C -1.009 175.324 176.117 0.360 0.000 0.987 43 I CA -0.908 60.497 61.300 0.175 0.000 1.185 43 I CB 1.706 39.664 38.000 -0.070 0.000 1.341 43 I HN 0.577 nan 8.210 nan 0.000 0.455 44 L N 8.204 129.613 121.223 0.309 0.000 2.275 44 L HA 0.534 4.875 4.340 0.002 0.000 0.288 44 L C -0.647 176.363 176.870 0.234 0.000 1.046 44 L CA 0.115 55.152 54.840 0.328 0.000 0.805 44 L CB 0.695 42.964 42.059 0.351 0.000 1.193 44 L HN 0.394 nan 8.230 nan 0.000 0.426 45 I N 6.031 126.759 120.570 0.263 0.000 2.330 45 I HA 0.476 4.647 4.170 0.002 0.000 0.289 45 I C -0.798 175.471 176.117 0.253 0.000 1.001 45 I CA -0.597 60.865 61.300 0.272 0.000 1.193 45 I CB 1.559 39.762 38.000 0.338 0.000 1.345 45 I HN 0.276 nan 8.210 nan 0.000 0.461 46 V N 8.204 128.217 119.914 0.166 0.000 2.760 46 V HA 0.488 4.609 4.120 0.002 0.000 0.309 46 V C -2.319 173.801 176.094 0.042 0.000 1.077 46 V CA -1.535 60.852 62.300 0.145 0.000 0.910 46 V CB 2.857 34.740 31.823 0.101 0.000 1.008 46 V HN 0.542 nan 8.190 nan 0.000 0.424 47 P HA 0.368 nan 4.420 nan 0.000 0.286 47 P C -0.746 176.487 177.300 -0.112 0.000 1.261 47 P CA -0.394 62.668 63.100 -0.063 0.000 0.821 47 P CB 1.302 33.014 31.700 0.021 0.000 1.013 48 S N 1.640 117.156 115.700 -0.307 0.000 2.525 48 S HA 0.347 4.818 4.470 0.002 0.000 0.278 48 S C -0.462 173.826 174.600 -0.521 0.000 1.234 48 S CA -0.035 57.978 58.200 -0.310 0.000 1.058 48 S CB 0.055 63.065 63.200 -0.316 0.000 0.983 48 S HN 0.388 nan 8.310 nan 0.000 0.495 49 Y N 0.923 121.125 120.300 -0.164 0.000 2.629 49 Y HA 0.311 4.863 4.550 0.002 0.000 0.282 49 Y C 1.402 177.218 175.900 -0.141 0.000 0.994 49 Y CA -0.673 57.337 58.100 -0.151 0.000 1.126 49 Y CB 0.240 38.659 38.460 -0.068 0.000 1.187 49 Y HN 0.823 nan 8.280 nan 0.000 0.600 50 G N -0.060 108.680 108.800 -0.101 0.000 2.456 50 G HA2 0.262 4.223 3.960 0.002 0.000 0.213 50 G HA3 0.262 4.223 3.960 0.002 0.000 0.213 50 G C 1.673 176.564 174.900 -0.016 0.000 1.215 50 G CA 0.974 46.039 45.100 -0.058 0.000 0.805 50 G HN 0.669 nan 8.290 nan 0.000 0.537 51 G N -1.045 107.729 108.800 -0.043 0.000 2.900 51 G HA2 0.035 3.996 3.960 0.002 0.000 0.223 51 G HA3 0.035 3.996 3.960 0.002 0.000 0.223 51 G C 0.911 175.926 174.900 0.191 0.000 1.293 51 G CA 1.096 46.301 45.100 0.175 0.000 0.792 51 G HN 1.663 nan 8.290 nan 0.000 0.527 52 G N -1.102 107.754 108.800 0.093 0.000 3.253 52 G HA2 0.648 4.609 3.960 0.002 0.000 0.175 52 G HA3 0.648 4.609 3.960 0.002 0.000 0.175 52 G C 0.328 175.248 174.900 0.033 0.000 1.098 52 G CA 0.485 45.628 45.100 0.071 0.000 0.790 52 G HN 1.555 nan 8.290 nan 0.000 0.648 53 G N 0.366 109.178 108.800 0.021 0.000 4.943 53 G HA2 0.430 4.391 3.960 0.002 0.000 0.315 53 G HA3 0.430 4.391 3.960 0.002 0.000 0.315 53 G C 0.262 175.160 174.900 -0.002 0.000 1.437 53 G CA 0.663 45.765 45.100 0.003 0.000 1.027 53 G HN 0.947 nan 8.290 nan 0.000 0.567 54 T N -2.442 112.110 114.554 -0.003 0.000 3.269 54 T HA 0.528 4.879 4.350 0.002 0.000 0.269 54 T C 1.572 176.263 174.700 -0.014 0.000 0.993 54 T CA 0.583 62.680 62.100 -0.005 0.000 0.909 54 T CB 0.630 69.500 68.868 0.002 0.000 1.115 54 T HN 1.448 nan 8.240 nan 0.000 0.543 55 A N 0.825 123.630 122.820 -0.024 0.000 3.275 55 A HA -0.157 4.163 4.320 0.002 0.000 0.241 55 A C 1.678 179.238 177.584 -0.039 0.000 0.607 55 A CA 1.186 53.202 52.037 -0.035 0.000 1.181 55 A CB -2.190 16.792 19.000 -0.030 0.000 1.304 55 A HN 1.437 nan 8.150 nan 0.000 0.682 56 G N -1.094 107.690 108.800 -0.028 0.000 3.263 56 G HA2 0.508 4.468 3.960 0.002 0.000 0.246 56 G HA3 0.508 4.468 3.960 0.002 0.000 0.246 56 G C 0.951 175.839 174.900 -0.021 0.000 0.982 56 G CA 1.180 46.265 45.100 -0.026 0.000 1.897 56 G HN 1.655 nan 8.290 nan 0.000 0.624 57 A N -0.036 122.759 122.820 -0.042 0.000 1.935 57 A HA 0.311 4.632 4.320 0.002 0.000 0.214 57 A C 1.204 178.766 177.584 -0.036 0.000 1.178 57 A CA 0.415 52.419 52.037 -0.054 0.000 0.640 57 A CB 0.198 19.136 19.000 -0.105 0.000 0.825 57 A HN 0.296 nan 8.150 nan 0.000 0.447 58 V N 2.331 122.212 119.914 -0.054 0.000 2.555 58 V HA 0.195 4.316 4.120 0.002 0.000 0.286 58 V C -2.221 173.836 176.094 -0.063 0.000 1.044 58 V CA -1.397 60.869 62.300 -0.056 0.000 1.026 58 V CB 0.530 32.311 31.823 -0.070 0.000 0.981 58 V HN 0.250 nan 8.190 nan 0.000 0.480 59 P HA 0.135 nan 4.420 nan 0.000 0.268 59 P C 0.795 177.927 177.300 -0.280 0.000 1.208 59 P CA -0.208 62.761 63.100 -0.218 0.000 0.777 59 P CB 0.596 32.031 31.700 -0.443 0.000 0.875 60 R N 1.302 121.645 120.500 -0.261 0.000 2.120 60 R HA -0.187 4.154 4.340 0.002 0.000 0.234 60 R C 1.589 177.760 176.300 -0.216 0.000 1.123 60 R CA 1.726 57.712 56.100 -0.189 0.000 0.975 60 R CB -0.073 30.146 30.300 -0.135 0.000 0.866 60 R HN 0.501 nan 8.270 nan 0.000 0.446 61 Q N -0.693 118.883 119.800 -0.373 0.000 2.230 61 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 61 Q C 1.934 177.783 176.000 -0.252 0.000 0.963 61 Q CA 0.938 56.553 55.803 -0.312 0.000 0.866 61 Q CB 0.235 28.750 28.738 -0.372 0.000 0.931 61 Q HN 0.134 nan 8.270 nan 0.000 0.452 62 V N 0.171 119.869 119.914 -0.359 0.000 2.379 62 V HA -0.186 3.935 4.120 0.002 0.000 0.245 62 V C 1.953 178.057 176.094 0.018 0.000 1.044 62 V CA 1.283 63.494 62.300 -0.148 0.000 1.036 62 V CB -0.429 31.289 31.823 -0.174 0.000 0.664 62 V HN 0.337 nan 8.190 nan 0.000 0.453 63 I N -0.353 120.192 120.570 -0.043 0.000 2.163 63 I HA -0.213 3.958 4.170 0.002 0.000 0.243 63 I C 2.773 178.904 176.117 0.024 0.000 1.085 63 I CA 1.351 62.647 61.300 -0.006 0.000 1.347 63 I CB -0.464 37.513 38.000 -0.039 0.000 1.044 63 I HN 0.190 nan 8.210 nan 0.000 0.408 64 R N 0.202 120.710 120.500 0.013 0.000 2.152 64 R HA -0.156 4.185 4.340 0.002 0.000 0.232 64 R C 2.141 178.484 176.300 0.071 0.000 1.117 64 R CA 1.322 57.438 56.100 0.026 0.000 0.981 64 R CB -1.049 29.258 30.300 0.011 0.000 0.870 64 R HN 0.364 nan 8.270 nan 0.000 0.451 65 F N 0.783 120.713 119.950 -0.033 0.000 2.163 65 F HA -0.051 4.477 4.527 0.002 0.000 0.297 65 F C 2.017 177.834 175.800 0.029 0.000 1.094 65 F CA 1.155 59.151 58.000 -0.005 0.000 1.290 65 F CB -0.089 38.900 39.000 -0.018 0.000 1.017 65 F HN -0.131 nan 8.300 nan 0.000 0.483 66 L N 0.499 121.820 121.223 0.162 0.000 2.095 66 L HA -0.187 4.154 4.340 0.002 0.000 0.204 66 L C 1.921 178.794 176.870 0.006 0.000 1.080 66 L CA 1.290 56.191 54.840 0.101 0.000 0.759 66 L CB -0.858 41.296 42.059 0.159 0.000 0.914 66 L HN 0.268 nan 8.230 nan 0.000 0.439 67 N N -0.744 117.958 118.700 0.003 0.000 2.573 67 N HA -0.159 4.582 4.740 0.002 0.000 0.187 67 N C 0.339 175.833 175.510 -0.027 0.000 1.107 67 N CA 0.347 53.391 53.050 -0.010 0.000 0.918 67 N CB -0.769 37.714 38.487 -0.007 0.000 0.966 67 N HN 0.224 nan 8.380 nan 0.000 0.448 68 D N 0.901 121.266 120.400 -0.059 0.000 2.358 68 D HA -0.014 4.627 4.640 0.002 0.000 0.258 68 D C 1.093 177.366 176.300 -0.046 0.000 1.223 68 D CA -0.289 53.672 54.000 -0.065 0.000 0.886 68 D CB 0.750 41.478 40.800 -0.120 0.000 1.120 68 D HN 0.431 nan 8.370 nan 0.000 0.482 69 E N 2.683 122.878 120.200 -0.008 0.000 2.118 69 E HA -0.362 3.989 4.350 0.002 0.000 0.195 69 E C 1.345 177.959 176.600 0.023 0.000 0.992 69 E CA 1.231 57.636 56.400 0.008 0.000 0.804 69 E CB -0.363 29.347 29.700 0.017 0.000 0.741 69 E HN 0.725 nan 8.360 nan 0.000 0.458 70 H N 1.321 120.359 119.070 -0.054 0.000 2.321 70 H HA -0.053 4.504 4.556 0.002 0.000 0.300 70 H C 1.567 176.874 175.328 -0.036 0.000 1.087 70 H CA 2.481 58.505 56.048 -0.041 0.000 1.319 70 H CB -0.095 29.635 29.762 -0.052 0.000 1.379 70 H HN 0.261 nan 8.280 nan 0.000 0.501 71 N N -0.415 118.229 118.700 -0.093 0.000 2.216 71 N HA -0.091 4.650 4.740 0.002 0.000 0.183 71 N C 1.979 177.512 175.510 0.038 0.000 1.017 71 N CA 0.444 53.403 53.050 -0.151 0.000 0.861 71 N CB -0.007 38.062 38.487 -0.696 0.000 0.986 71 N HN 0.243 nan 8.380 nan 0.000 0.428 72 R N 1.201 121.695 120.500 -0.011 0.000 2.081 72 R HA -0.069 4.272 4.340 0.002 0.000 0.235 72 R C 2.110 178.414 176.300 0.007 0.000 1.131 72 R CA 1.326 57.445 56.100 0.033 0.000 0.960 72 R CB -0.181 30.124 30.300 0.008 0.000 0.856 72 R HN 0.187 nan 8.270 nan 0.000 0.436 73 A N 0.821 123.629 122.820 -0.020 0.000 1.933 73 A HA -0.120 4.201 4.320 0.002 0.000 0.218 73 A C 2.067 179.629 177.584 -0.036 0.000 1.175 73 A CA 1.135 53.154 52.037 -0.030 0.000 0.628 73 A CB -0.379 18.595 19.000 -0.043 0.000 0.814 73 A HN 0.340 nan 8.150 nan 0.000 0.444 74 L N -0.611 120.594 121.223 -0.029 0.000 2.554 74 L HA 0.121 4.462 4.340 0.002 0.000 0.226 74 L C 0.688 177.403 176.870 -0.258 0.000 1.137 74 L CA -0.438 54.393 54.840 -0.016 0.000 0.863 74 L CB -0.334 41.796 42.059 0.118 0.000 0.985 74 L HN 0.395 nan 8.230 nan 0.000 0.451 75 L N 0.003 121.003 121.223 -0.372 0.000 2.462 75 L HA -0.010 4.331 4.340 0.002 0.000 0.272 75 L C 1.074 177.789 176.870 -0.259 0.000 1.166 75 L CA 0.721 55.179 54.840 -0.637 0.000 0.880 75 L CB 0.590 42.511 42.059 -0.231 0.000 1.142 75 L HN 0.006 nan 8.230 nan 0.000 0.473 76 R N 2.681 123.057 120.500 -0.206 0.000 2.310 76 R HA 0.509 4.850 4.340 0.002 0.000 0.199 76 R C 0.089 176.428 176.300 0.065 0.000 0.891 76 R CA 0.429 56.565 56.100 0.059 0.000 1.060 76 R CB 0.803 31.275 30.300 0.286 0.000 1.188 76 R HN 0.858 nan 8.270 nan 0.000 0.607 77 G N -1.182 107.547 108.800 -0.119 0.000 2.623 77 G HA2 0.471 4.432 3.960 0.002 0.000 0.290 77 G HA3 0.471 4.432 3.960 0.002 0.000 0.290 77 G C -2.046 172.795 174.900 -0.098 0.000 1.437 77 G CA -0.311 44.674 45.100 -0.192 0.000 0.798 77 G HN 0.010 nan 8.290 nan 0.000 0.488 78 V N 0.459 120.366 119.914 -0.012 0.000 2.760 78 V HA 0.757 4.878 4.120 0.002 0.000 0.309 78 V C -1.081 175.141 176.094 0.213 0.000 1.077 78 V CA -0.868 61.488 62.300 0.094 0.000 0.910 78 V CB 1.562 33.427 31.823 0.070 0.000 1.008 78 V HN 0.655 nan 8.190 nan 0.000 0.424 79 I N 6.033 126.728 120.570 0.207 0.000 2.406 79 I HA 0.745 4.916 4.170 0.002 0.000 0.290 79 I C 0.283 176.544 176.117 0.239 0.000 0.999 79 I CA -0.509 60.955 61.300 0.274 0.000 1.124 79 I CB 1.892 40.053 38.000 0.268 0.000 1.289 79 I HN 0.749 nan 8.210 nan 0.000 0.441 80 A N 4.725 127.707 122.820 0.270 0.000 2.312 80 A HA 0.800 5.121 4.320 0.002 0.000 0.326 80 A C -0.108 177.270 177.584 -0.343 0.000 1.172 80 A CA -0.411 51.641 52.037 0.026 0.000 0.821 80 A CB 1.195 20.257 19.000 0.103 0.000 1.166 80 A HN 0.719 nan 8.150 nan 0.000 0.493 81 S N 0.922 116.304 115.700 -0.531 0.000 2.648 81 S HA 0.970 5.441 4.470 0.002 0.000 0.305 81 S C 0.191 174.529 174.600 -0.437 0.000 1.094 81 S CA 0.116 57.784 58.200 -0.886 0.000 0.983 81 S CB 1.808 64.310 63.200 -1.164 0.000 1.101 81 S HN 2.339 nan 8.310 nan 0.000 0.514 82 G N 1.025 109.660 108.800 -0.275 0.000 2.566 82 G HA2 0.273 4.234 3.960 0.002 0.000 0.138 82 G HA3 0.273 4.234 3.960 0.002 0.000 0.138 82 G C -1.901 173.043 174.900 0.073 0.000 1.133 82 G CA -0.495 44.542 45.100 -0.105 0.000 1.037 82 G HN 0.876 nan 8.290 nan 0.000 0.491 83 N N -0.208 118.608 118.700 0.194 0.000 2.425 83 N HA 0.299 5.040 4.740 0.002 0.000 0.289 83 N C 0.921 176.393 175.510 -0.063 0.000 1.074 83 N CA -0.584 52.525 53.050 0.098 0.000 0.905 83 N CB 2.575 41.222 38.487 0.268 0.000 1.586 83 N HN 0.518 nan 8.380 nan 0.000 0.490 84 R N 1.437 121.581 120.500 -0.594 0.000 2.159 84 R HA -0.067 4.274 4.340 0.002 0.000 0.237 84 R C 0.668 176.849 176.300 -0.199 0.000 1.131 84 R CA 1.068 56.765 56.100 -0.672 0.000 0.982 84 R CB 0.008 29.942 30.300 -0.610 0.000 0.868 84 R HN 0.499 nan 8.270 nan 0.000 0.453 85 N N 0.254 118.871 118.700 -0.138 0.000 2.513 85 N HA -0.143 4.598 4.740 0.002 0.000 0.187 85 N C 0.589 175.956 175.510 -0.240 0.000 1.056 85 N CA 1.045 53.986 53.050 -0.183 0.000 0.907 85 N CB -0.177 38.163 38.487 -0.246 0.000 0.954 85 N HN 0.182 nan 8.380 nan 0.000 0.445 86 F N 0.127 120.051 119.950 -0.044 0.000 2.693 86 F HA 0.232 4.760 4.527 0.001 0.000 0.303 86 F C 1.951 177.764 175.800 0.023 0.000 1.143 86 F CA 0.053 58.053 58.000 0.001 0.000 1.389 86 F CB -0.378 38.635 39.000 0.021 0.000 1.060 86 F HN 0.013 nan 8.300 nan 0.000 0.535 87 G N 0.874 109.742 108.800 0.114 0.000 2.629 87 G HA2 -0.409 3.552 3.960 0.002 0.000 0.313 87 G HA3 -0.409 3.552 3.960 0.002 0.000 0.313 87 G C 1.201 176.186 174.900 0.141 0.000 1.217 87 G CA 0.662 45.816 45.100 0.089 0.000 0.994 87 G HN 0.356 nan 8.290 nan 0.000 0.549 88 E N 0.936 121.203 120.200 0.111 0.000 2.265 88 E HA 0.105 4.456 4.350 0.002 0.000 0.196 88 E C 2.643 179.314 176.600 0.119 0.000 0.996 88 E CA 0.902 57.365 56.400 0.106 0.000 0.832 88 E CB -0.206 29.535 29.700 0.068 0.000 0.756 88 E HN 0.697 nan 8.360 nan 0.000 0.491 89 A N 0.695 123.599 122.820 0.140 0.000 2.259 89 A HA -0.057 4.264 4.320 0.002 0.000 0.208 89 A C 0.293 177.950 177.584 0.122 0.000 1.201 89 A CA -0.264 51.834 52.037 0.101 0.000 0.824 89 A CB -0.359 18.704 19.000 0.105 0.000 0.838 89 A HN 0.254 nan 8.150 nan 0.000 0.485 90 Y N 1.340 121.676 120.300 0.060 0.000 2.650 90 Y HA 0.357 4.907 4.550 0.000 0.000 0.342 90 Y C 1.165 177.095 175.900 0.051 0.000 1.110 90 Y CA 0.134 58.260 58.100 0.044 0.000 1.438 90 Y CB -0.415 38.085 38.460 0.066 0.000 1.181 90 Y HN 0.515 nan 8.280 nan 0.000 0.526 91 G N 5.066 113.719 108.800 -0.246 0.000 2.225 91 G HA2 -0.361 3.600 3.960 0.002 0.000 0.264 91 G HA3 -0.361 3.600 3.960 0.002 0.000 0.264 91 G C 1.067 175.783 174.900 -0.306 0.000 1.060 91 G CA 0.473 45.409 45.100 -0.273 0.000 0.833 91 G HN 0.725 nan 8.290 nan 0.000 0.498 92 R N 0.333 120.679 120.500 -0.256 0.000 2.115 92 R HA 0.223 4.563 4.340 0.002 0.000 0.230 92 R C 2.903 179.000 176.300 -0.339 0.000 1.111 92 R CA 2.561 58.496 56.100 -0.275 0.000 0.976 92 R CB -0.507 29.693 30.300 -0.167 0.000 0.870 92 R HN 0.869 nan 8.270 nan 0.000 0.445 93 A N -0.649 121.996 122.820 -0.291 0.000 2.015 93 A HA 0.008 4.329 4.320 0.002 0.000 0.219 93 A C 2.207 179.580 177.584 -0.351 0.000 1.163 93 A CA 1.479 53.365 52.037 -0.250 0.000 0.646 93 A CB -1.001 17.904 19.000 -0.159 0.000 0.806 93 A HN 0.502 nan 8.150 nan 0.000 0.448 94 G N 0.957 109.423 108.800 -0.557 0.000 2.434 94 G HA2 -0.240 3.720 3.960 0.002 0.000 0.214 94 G HA3 -0.240 3.720 3.960 0.002 0.000 0.214 94 G C 1.118 175.304 174.900 -1.190 0.000 1.202 94 G CA 1.316 45.869 45.100 -0.912 0.000 0.788 94 G HN 0.755 nan 8.290 nan 0.000 0.539 95 D N -0.411 119.134 120.400 -1.425 0.000 2.347 95 D HA 0.032 4.673 4.640 0.002 0.000 0.215 95 D C 2.067 178.110 176.300 -0.429 0.000 0.976 95 D CA 0.268 53.742 54.000 -0.877 0.000 0.884 95 D CB 0.134 40.472 40.800 -0.770 0.000 0.915 95 D HN 0.209 nan 8.370 nan 0.000 0.526 96 V N 0.515 120.201 119.914 -0.380 0.000 2.407 96 V HA -0.117 4.004 4.120 0.002 0.000 0.245 96 V C 2.365 178.358 176.094 -0.169 0.000 1.041 96 V CA 1.080 63.247 62.300 -0.221 0.000 1.040 96 V CB -0.295 31.418 31.823 -0.183 0.000 0.671 96 V HN 0.306 nan 8.190 nan 0.000 0.455 97 I N 0.321 120.779 120.570 -0.186 0.000 2.353 97 I HA -0.149 4.022 4.170 0.002 0.000 0.248 97 I C 2.622 178.683 176.117 -0.092 0.000 1.119 97 I CA 1.236 62.471 61.300 -0.108 0.000 1.417 97 I CB -0.528 37.426 38.000 -0.078 0.000 1.078 97 I HN 0.262 nan 8.210 nan 0.000 0.421 98 A N 0.825 123.559 122.820 -0.143 0.000 1.858 98 A HA -0.228 4.093 4.320 0.002 0.000 0.216 98 A C 2.441 179.997 177.584 -0.047 0.000 1.190 98 A CA 1.646 53.639 52.037 -0.073 0.000 0.617 98 A CB -0.621 18.340 19.000 -0.065 0.000 0.827 98 A HN 0.285 nan 8.150 nan 0.000 0.443 99 R N -0.583 119.871 120.500 -0.075 0.000 2.115 99 R HA -0.099 4.242 4.340 0.002 0.000 0.230 99 R C 2.244 178.522 176.300 -0.036 0.000 1.111 99 R CA 1.718 57.790 56.100 -0.047 0.000 0.976 99 R CB -0.137 30.125 30.300 -0.063 0.000 0.870 99 R HN 0.587 nan 8.270 nan 0.000 0.445 100 K N -0.672 119.702 120.400 -0.044 0.000 2.044 100 K HA -0.057 4.264 4.320 0.002 0.000 0.204 100 K C 1.772 178.362 176.600 -0.017 0.000 1.045 100 K CA 1.307 57.576 56.287 -0.031 0.000 0.951 100 K CB 0.054 32.532 32.500 -0.036 0.000 0.738 100 K HN 0.214 nan 8.250 nan 0.000 0.443 101 C N -0.196 119.096 119.300 -0.014 0.000 2.468 101 C HA 0.213 4.674 4.460 0.002 0.000 0.277 101 C C 1.584 176.576 174.990 0.003 0.000 1.400 101 C CA 0.497 59.514 59.018 -0.002 0.000 1.770 101 C CB -0.480 27.263 27.740 0.005 0.000 1.905 101 C HN 0.861 nan 8.230 nan 0.000 0.519 102 G N 0.297 109.099 108.800 0.003 0.000 2.175 102 G HA2 -0.215 3.745 3.960 0.002 0.000 0.244 102 G HA3 -0.215 3.745 3.960 0.002 0.000 0.244 102 G C 0.226 175.142 174.900 0.026 0.000 0.982 102 G CA 0.409 45.517 45.100 0.013 0.000 0.641 102 G HN 0.930 nan 8.290 nan 0.000 0.527 103 V N -0.943 118.988 119.914 0.027 0.000 2.732 103 V HA 0.746 4.867 4.120 0.002 0.000 0.297 103 V C -1.219 174.914 176.094 0.065 0.000 1.060 103 V CA -1.943 60.385 62.300 0.046 0.000 1.038 103 V CB 1.143 32.984 31.823 0.030 0.000 1.003 103 V HN 0.200 nan 8.190 nan 0.000 0.481 104 P HA 0.093 nan 4.420 nan 0.000 0.274 104 P C -1.177 176.219 177.300 0.160 0.000 1.231 104 P CA -0.174 62.998 63.100 0.121 0.000 0.790 104 P CB 0.593 32.371 31.700 0.131 0.000 0.951 105 W N 4.174 125.451 121.300 -0.038 0.000 2.342 105 W HA 0.254 4.917 4.660 0.005 0.000 0.310 105 W C 0.075 176.564 176.519 -0.050 0.000 1.128 105 W CA -0.535 56.776 57.345 -0.057 0.000 1.322 105 W CB -0.119 29.304 29.460 -0.063 0.000 1.251 105 W HN 0.300 nan 8.180 nan 0.000 0.439 106 L N 5.119 126.345 121.223 0.003 0.000 2.189 106 L HA 0.135 4.476 4.340 0.002 0.000 0.199 106 L C -0.002 176.788 176.870 -0.134 0.000 1.074 106 L CA 0.659 55.438 54.840 -0.102 0.000 0.783 106 L CB -0.473 41.499 42.059 -0.144 0.000 0.955 106 L HN 0.271 nan 8.230 nan 0.000 0.460 107 Y N -0.861 119.264 120.300 -0.291 0.000 2.638 107 Y HA 0.581 5.131 4.550 -0.001 0.000 0.339 107 Y C -0.844 174.902 175.900 -0.257 0.000 1.084 107 Y CA -1.463 56.486 58.100 -0.251 0.000 1.068 107 Y CB 1.657 40.080 38.460 -0.061 0.000 1.294 107 Y HN -0.177 nan 8.280 nan 0.000 0.480 108 R N 3.995 124.058 120.500 -0.728 0.000 2.605 108 R HA 0.407 4.748 4.340 0.002 0.000 0.291 108 R C -2.163 173.911 176.300 -0.376 0.000 1.226 108 R CA -0.384 55.383 56.100 -0.554 0.000 0.981 108 R CB 0.657 30.502 30.300 -0.758 0.000 1.215 108 R HN 0.570 nan 8.270 nan 0.000 0.428 109 F N 0.068 119.908 119.950 -0.183 0.000 2.640 109 F HA 0.630 5.159 4.527 0.002 0.000 0.324 109 F C -0.973 174.886 175.800 0.099 0.000 1.077 109 F CA -1.114 56.881 58.000 -0.008 0.000 0.965 109 F CB 1.470 40.477 39.000 0.011 0.000 1.351 109 F HN 0.210 nan 8.300 nan 0.000 0.487 110 E N 2.794 123.148 120.200 0.257 0.000 2.166 110 E HA 0.541 4.892 4.350 0.002 0.000 0.275 110 E C -0.194 176.502 176.600 0.160 0.000 0.941 110 E CA -0.677 55.799 56.400 0.125 0.000 0.784 110 E CB 1.885 31.627 29.700 0.070 0.000 1.115 110 E HN 0.825 nan 8.360 nan 0.000 0.399 111 L N 0.832 122.085 121.223 0.050 0.000 5.531 111 L HA -0.467 3.874 4.340 0.002 0.000 0.053 111 L C 1.629 178.629 176.870 0.217 0.000 2.831 111 L CA 1.358 56.254 54.840 0.093 0.000 1.552 111 L CB -1.004 41.110 42.059 0.092 0.000 2.889 111 L HN 0.691 nan 8.230 nan 0.000 0.964 112 M N 0.370 120.107 119.600 0.229 0.000 2.595 112 M HA 0.176 4.657 4.480 0.002 0.000 0.248 112 M C 0.775 177.295 176.300 0.365 0.000 1.119 112 M CA 0.985 56.455 55.300 0.283 0.000 1.079 112 M CB 0.142 32.852 32.600 0.183 0.000 1.472 112 M HN 0.681 nan 8.290 nan 0.000 0.501 113 G N 1.542 110.557 108.800 0.358 0.000 2.850 113 G HA2 -0.185 3.776 3.960 0.002 0.000 0.686 113 G HA3 -0.185 3.776 3.960 0.002 0.000 0.686 113 G C -0.111 174.915 174.900 0.209 0.000 1.164 113 G CA -0.242 45.024 45.100 0.276 0.000 0.826 113 G HN 0.417 nan 8.290 nan 0.000 0.586 114 T N -0.270 114.387 114.554 0.171 0.000 2.754 114 T HA 0.452 4.803 4.350 0.002 0.000 0.286 114 T C 1.449 176.202 174.700 0.088 0.000 0.997 114 T CA 0.880 63.049 62.100 0.115 0.000 0.982 114 T CB 1.209 70.138 68.868 0.101 0.000 1.027 114 T HN 0.920 nan 8.240 nan 0.000 0.529 115 Q N 0.267 120.098 119.800 0.052 0.000 2.124 115 Q HA -0.047 4.294 4.340 0.002 0.000 0.202 115 Q C 2.461 178.472 176.000 0.019 0.000 0.977 115 Q CA 1.923 57.739 55.803 0.020 0.000 0.850 115 Q CB -0.943 27.801 28.738 0.010 0.000 0.901 115 Q HN 0.754 nan 8.270 nan 0.000 0.429 116 S N 0.742 116.467 115.700 0.041 0.000 2.370 116 S HA -0.151 4.320 4.470 0.002 0.000 0.226 116 S C 1.343 175.975 174.600 0.055 0.000 1.033 116 S CA 1.326 59.554 58.200 0.047 0.000 1.011 116 S CB -0.405 62.836 63.200 0.068 0.000 0.852 116 S HN 0.507 nan 8.310 nan 0.000 0.457 117 D N 1.300 121.763 120.400 0.105 0.000 2.123 117 D HA -0.056 4.584 4.640 0.002 0.000 0.196 117 D C 1.871 178.163 176.300 -0.013 0.000 0.992 117 D CA 0.918 54.989 54.000 0.119 0.000 0.833 117 D CB -0.368 40.553 40.800 0.202 0.000 0.954 117 D HN 0.366 nan 8.370 nan 0.000 0.455 118 I N 0.991 121.570 120.570 0.015 0.000 2.226 118 I HA -0.223 3.948 4.170 0.002 0.000 0.245 118 I C 2.510 178.545 176.117 -0.138 0.000 1.100 118 I CA 1.044 62.275 61.300 -0.115 0.000 1.374 118 I CB -0.185 37.709 38.000 -0.177 0.000 1.057 118 I HN -0.003 nan 8.210 nan 0.000 0.413 119 E N 1.009 121.153 120.200 -0.092 0.000 2.106 119 E HA -0.223 4.128 4.350 0.002 0.000 0.192 119 E C 1.813 178.347 176.600 -0.110 0.000 0.984 119 E CA 1.131 57.481 56.400 -0.084 0.000 0.806 119 E CB 0.105 29.776 29.700 -0.048 0.000 0.750 119 E HN 0.440 nan 8.360 nan 0.000 0.458 120 N N -0.020 118.590 118.700 -0.149 0.000 2.270 120 N HA -0.104 4.637 4.740 0.002 0.000 0.181 120 N C 1.739 177.022 175.510 -0.378 0.000 1.016 120 N CA 0.724 53.630 53.050 -0.240 0.000 0.870 120 N CB -0.023 38.306 38.487 -0.263 0.000 0.979 120 N HN 0.055 nan 8.380 nan 0.000 0.431 121 V N 1.092 120.771 119.914 -0.392 0.000 2.488 121 V HA -0.054 4.067 4.120 0.002 0.000 0.246 121 V C 2.271 178.267 176.094 -0.163 0.000 1.046 121 V CA 1.093 63.206 62.300 -0.313 0.000 1.053 121 V CB -0.232 31.496 31.823 -0.158 0.000 0.679 121 V HN 0.196 nan 8.190 nan 0.000 0.458 122 R N 0.317 120.733 120.500 -0.140 0.000 2.080 122 R HA -0.216 4.125 4.340 0.002 0.000 0.236 122 R C 2.429 178.698 176.300 -0.051 0.000 1.137 122 R CA 1.991 58.040 56.100 -0.085 0.000 0.943 122 R CB -0.361 29.885 30.300 -0.089 0.000 0.846 122 R HN 0.404 nan 8.270 nan 0.000 0.431 123 K N -0.028 120.333 120.400 -0.065 0.000 2.147 123 K HA -0.099 4.222 4.320 0.002 0.000 0.205 123 K C 2.017 178.598 176.600 -0.032 0.000 1.049 123 K CA 1.533 57.797 56.287 -0.038 0.000 0.936 123 K CB -0.173 32.302 32.500 -0.042 0.000 0.722 123 K HN 0.259 nan 8.250 nan 0.000 0.446 124 G N 0.325 109.081 108.800 -0.074 0.000 2.404 124 G HA2 -0.175 3.786 3.960 0.002 0.000 0.215 124 G HA3 -0.175 3.786 3.960 0.002 0.000 0.215 124 G C 1.461 176.338 174.900 -0.038 0.000 1.174 124 G CA 0.702 45.761 45.100 -0.068 0.000 0.780 124 G HN 0.177 nan 8.290 nan 0.000 0.537 125 V N 1.899 121.787 119.914 -0.043 0.000 2.295 125 V HA -0.217 3.904 4.120 0.002 0.000 0.246 125 V C 3.399 179.547 176.094 0.089 0.000 1.049 125 V CA 2.588 64.878 62.300 -0.017 0.000 1.024 125 V CB -1.035 30.831 31.823 0.071 0.000 0.648 125 V HN 0.654 nan 8.190 nan 0.000 0.447 126 T N -1.547 113.093 114.554 0.143 0.000 2.746 126 T HA -0.242 4.109 4.350 0.002 0.000 0.267 126 T C 1.633 176.425 174.700 0.154 0.000 1.039 126 T CA 1.739 63.960 62.100 0.201 0.000 1.142 126 T CB -0.444 68.498 68.868 0.123 0.000 0.866 126 T HN 0.571 nan 8.240 nan 0.000 0.444 127 E N 0.029 120.280 120.200 0.083 0.000 2.274 127 E HA 0.096 4.447 4.350 0.002 0.000 0.194 127 E C 1.579 178.205 176.600 0.043 0.000 0.996 127 E CA 0.438 56.872 56.400 0.057 0.000 0.840 127 E CB -0.239 29.481 29.700 0.035 0.000 0.772 127 E HN 0.639 nan 8.360 nan 0.000 0.491 128 F N -0.425 119.432 119.950 -0.155 0.000 2.163 128 F HA -0.118 4.410 4.527 0.000 0.000 0.297 128 F C 1.275 176.931 175.800 -0.240 0.000 1.094 128 F CA 1.160 58.991 58.000 -0.282 0.000 1.290 128 F CB -0.076 38.620 39.000 -0.507 0.000 1.017 128 F HN 0.001 nan 8.300 nan 0.000 0.483 129 W N 1.254 122.564 121.300 0.016 0.000 2.699 129 W HA 0.024 4.685 4.660 0.002 0.000 0.249 129 W C 1.179 177.634 176.519 -0.107 0.000 1.280 129 W CA -0.151 57.147 57.345 -0.078 0.000 1.345 129 W CB -0.343 29.148 29.460 0.052 0.000 1.128 129 W HN 0.017 nan 8.180 nan 0.000 0.642 130 Q N 0.000 119.846 119.800 0.077 0.000 2.315 130 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 130 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 130 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 130 Q HN 0.000 nan 8.270 nan 0.000 0.481