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 3cno_1_A DATA FIRST_RESID 13 DATA SEQUENCE RQIKDLLRLV NTVVEVRDAR APFATSAYGV DFSRKETIIL LNKVDIADEK DATA SEQUENCE TTKKWVEFFK KQGKRVITTH KGEPRKVLLK KLSFDRLARV LIVGVPNTGK DATA SEQUENCE STIINKLKGK RAXXXXXXXX XXXGIQWFSL ENGVKILDTP GILYKNIFSE DATA SEQUENCE DLAAKLLLVG SLPVERIEDQ RIFERAFEIF ARSIGIESSF SEFFEDFARK DATA SEQUENCE RGLLKKGGVP DIERALMLFF TEVAQGKAGR VSFERPED 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.311 176.300 0.018 0.000 0.893 13 R CA 0.000 56.106 56.100 0.010 0.000 0.921 13 R CB 0.000 30.302 30.300 0.004 0.000 0.687 14 Q N 0.565 120.382 119.800 0.028 0.000 2.246 14 Q HA 0.296 4.674 4.340 0.063 0.000 0.222 14 Q C 1.431 177.443 176.000 0.019 0.000 0.851 14 Q CA 0.194 56.010 55.803 0.022 0.000 0.945 14 Q CB 0.744 29.496 28.738 0.024 0.000 1.122 14 Q HN 0.522 nan 8.270 nan 0.000 0.508 15 I N 0.263 120.850 120.570 0.029 0.000 2.546 15 I HA -0.200 4.008 4.170 0.063 0.000 0.255 15 I C 1.880 178.017 176.117 0.032 0.000 1.163 15 I CA 0.829 62.148 61.300 0.033 0.000 1.457 15 I CB 0.157 38.188 38.000 0.052 0.000 1.092 15 I HN 0.047 nan 8.210 nan 0.000 0.434 16 K N 0.916 121.329 120.400 0.021 0.000 2.211 16 K HA -0.151 4.207 4.320 0.063 0.000 0.203 16 K C 1.474 178.083 176.600 0.015 0.000 1.050 16 K CA 1.213 57.509 56.287 0.015 0.000 0.945 16 K CB -0.132 32.368 32.500 0.001 0.000 0.732 16 K HN 0.193 nan 8.250 nan 0.000 0.451 17 D N -0.078 120.329 120.400 0.012 0.000 2.103 17 D HA -0.085 4.593 4.640 0.063 0.000 0.199 17 D C 1.726 178.030 176.300 0.007 0.000 0.978 17 D CA 0.963 54.970 54.000 0.010 0.000 0.829 17 D CB -0.029 40.775 40.800 0.007 0.000 0.981 17 D HN 0.158 nan 8.370 nan 0.000 0.464 18 L N 0.218 121.437 121.223 -0.007 0.000 2.141 18 L HA -0.067 4.311 4.340 0.063 0.000 0.209 18 L C 2.473 179.331 176.870 -0.019 0.000 1.094 18 L CA 0.423 55.240 54.840 -0.038 0.000 0.763 18 L CB -0.277 41.741 42.059 -0.067 0.000 0.908 18 L HN 0.027 nan 8.230 nan 0.000 0.437 19 L N -0.150 121.084 121.223 0.017 0.000 2.131 19 L HA -0.203 4.175 4.340 0.063 0.000 0.210 19 L C 2.797 179.692 176.870 0.041 0.000 1.092 19 L CA 0.930 55.795 54.840 0.042 0.000 0.759 19 L CB -0.354 41.756 42.059 0.084 0.000 0.903 19 L HN 0.251 nan 8.230 nan 0.000 0.435 20 R N 0.542 121.064 120.500 0.037 0.000 2.127 20 R HA -0.187 4.191 4.340 0.063 0.000 0.238 20 R C 1.864 178.201 176.300 0.062 0.000 1.134 20 R CA 1.573 57.698 56.100 0.041 0.000 0.975 20 R CB -0.312 30.008 30.300 0.035 0.000 0.865 20 R HN 0.237 nan 8.270 nan 0.000 0.447 21 L N 0.072 121.344 121.223 0.081 0.000 2.492 21 L HA 0.136 4.514 4.340 0.063 0.000 0.223 21 L C 0.387 177.384 176.870 0.213 0.000 1.132 21 L CA 0.235 55.178 54.840 0.172 0.000 0.850 21 L CB 0.405 42.600 42.059 0.226 0.000 0.966 21 L HN 0.142 nan 8.230 nan 0.000 0.454 22 V N -3.577 116.401 119.914 0.106 0.000 3.046 22 V HA 0.542 4.700 4.120 0.063 0.000 0.316 22 V C 0.215 176.329 176.094 0.033 0.000 1.104 22 V CA -0.429 61.919 62.300 0.080 0.000 1.006 22 V CB 1.868 33.692 31.823 0.001 0.000 1.058 22 V HN 0.253 nan 8.190 nan 0.000 0.440 23 N N -0.065 118.639 118.700 0.008 0.000 2.210 23 N HA 0.198 4.976 4.740 0.063 0.000 0.203 23 N C 0.184 175.682 175.510 -0.021 0.000 1.175 23 N CA 0.143 53.191 53.050 -0.003 0.000 0.894 23 N CB 0.695 39.179 38.487 -0.006 0.000 1.041 23 N HN 0.714 nan 8.380 nan 0.000 0.506 24 T N 0.272 114.793 114.554 -0.055 0.000 2.876 24 T HA 0.603 4.991 4.350 0.063 0.000 0.289 24 T C -1.149 173.472 174.700 -0.131 0.000 1.014 24 T CA -0.587 61.467 62.100 -0.077 0.000 0.986 24 T CB 2.581 71.392 68.868 -0.095 0.000 1.021 24 T HN -0.171 nan 8.240 nan 0.000 0.458 25 V N 2.945 122.761 119.914 -0.162 0.000 2.588 25 V HA 0.486 4.644 4.120 0.063 0.000 0.304 25 V C -0.585 175.376 176.094 -0.222 0.000 1.042 25 V CA -0.726 61.401 62.300 -0.287 0.000 0.877 25 V CB 2.151 33.611 31.823 -0.604 0.000 0.996 25 V HN 0.734 nan 8.190 nan 0.000 0.425 26 V N 4.374 124.187 119.914 -0.169 0.000 2.328 26 V HA 0.351 4.509 4.120 0.063 0.000 0.278 26 V C 0.214 176.220 176.094 -0.146 0.000 1.021 26 V CA -0.481 61.768 62.300 -0.086 0.000 0.838 26 V CB 1.413 33.265 31.823 0.049 0.000 0.999 26 V HN 0.920 nan 8.190 nan 0.000 0.447 27 E N 4.394 124.496 120.200 -0.164 0.000 2.044 27 E HA 0.308 4.696 4.350 0.063 0.000 0.282 27 E C -0.913 175.642 176.600 -0.075 0.000 1.031 27 E CA -0.433 55.887 56.400 -0.133 0.000 0.824 27 E CB 1.217 30.850 29.700 -0.112 0.000 1.076 27 E HN 0.528 nan 8.360 nan 0.000 0.395 28 V N 6.730 126.613 119.914 -0.051 0.000 2.356 28 V HA 0.232 4.390 4.120 0.063 0.000 0.258 28 V C 0.416 176.495 176.094 -0.026 0.000 1.065 28 V CA -0.186 62.093 62.300 -0.033 0.000 0.935 28 V CB 0.208 32.019 31.823 -0.020 0.000 1.061 28 V HN 0.593 nan 8.190 nan 0.000 0.484 29 R N 2.446 122.924 120.500 -0.036 0.000 2.643 29 R HA 0.435 4.813 4.340 0.063 0.000 0.272 29 R C -0.492 175.794 176.300 -0.024 0.000 0.995 29 R CA -0.952 55.130 56.100 -0.032 0.000 1.032 29 R CB 1.393 31.657 30.300 -0.059 0.000 1.126 29 R HN 0.541 nan 8.270 nan 0.000 0.505 30 D N 0.848 121.240 120.400 -0.013 0.000 2.295 30 D HA 0.115 4.793 4.640 0.063 0.000 0.248 30 D C 0.707 176.978 176.300 -0.049 0.000 1.154 30 D CA -0.013 53.986 54.000 -0.002 0.000 0.857 30 D CB 1.703 42.528 40.800 0.042 0.000 1.117 30 D HN 0.610 nan 8.370 nan 0.000 0.468 31 A N 5.075 127.867 122.820 -0.045 0.000 2.076 31 A HA -0.200 4.158 4.320 0.063 0.000 0.220 31 A C 1.978 179.490 177.584 -0.120 0.000 1.160 31 A CA 1.145 53.138 52.037 -0.074 0.000 0.653 31 A CB -0.139 18.858 19.000 -0.004 0.000 0.801 31 A HN 0.670 nan 8.150 nan 0.000 0.455 32 R N -0.995 119.444 120.500 -0.102 0.000 2.193 32 R HA 0.196 4.574 4.340 0.063 0.000 0.213 32 R C 0.531 176.778 176.300 -0.088 0.000 1.055 32 R CA 0.858 56.850 56.100 -0.178 0.000 0.995 32 R CB -0.079 30.019 30.300 -0.335 0.000 0.893 32 R HN 0.402 nan 8.270 nan 0.000 0.459 33 A N 0.646 123.437 122.820 -0.048 0.000 3.300 33 A HA 0.346 4.704 4.320 0.063 0.000 0.300 33 A C -2.335 175.167 177.584 -0.137 0.000 1.099 33 A CA -1.106 50.919 52.037 -0.021 0.000 0.846 33 A CB 0.874 19.981 19.000 0.179 0.000 1.255 33 A HN -0.096 nan 8.150 nan 0.000 0.519 34 P HA -0.076 nan 4.420 nan 0.000 0.222 34 P C 0.910 178.274 177.300 0.106 0.000 1.147 34 P CA 1.026 63.933 63.100 -0.322 0.000 0.790 34 P CB 0.072 31.267 31.700 -0.842 0.000 0.780 35 F N -0.265 119.549 119.950 -0.227 0.000 2.262 35 F HA 0.211 4.775 4.527 0.062 0.000 0.292 35 F C 2.426 178.231 175.800 0.007 0.000 1.081 35 F CA 0.345 58.322 58.000 -0.038 0.000 1.355 35 F CB -1.514 37.495 39.000 0.014 0.000 1.069 35 F HN -0.147 nan 8.300 nan 0.000 0.506 36 A N -0.335 122.601 122.820 0.194 0.000 1.972 36 A HA -0.161 4.197 4.320 0.063 0.000 0.219 36 A C 1.966 179.603 177.584 0.088 0.000 1.169 36 A CA 2.184 54.294 52.037 0.122 0.000 0.635 36 A CB -1.350 17.712 19.000 0.103 0.000 0.810 36 A HN 0.373 nan 8.150 nan 0.000 0.446 37 T N -1.516 113.082 114.554 0.073 0.000 3.163 37 T HA 0.270 4.658 4.350 0.063 0.000 0.252 37 T C 0.720 175.449 174.700 0.047 0.000 1.056 37 T CA 0.432 62.561 62.100 0.047 0.000 0.947 37 T CB -0.754 68.130 68.868 0.028 0.000 1.016 37 T HN 0.515 nan 8.240 nan 0.000 0.554 38 S N 0.877 116.620 115.700 0.071 0.000 2.593 38 S HA 0.579 5.087 4.470 0.063 0.000 0.269 38 S C 0.700 175.363 174.600 0.104 0.000 1.334 38 S CA -0.435 57.814 58.200 0.082 0.000 1.015 38 S CB 0.886 64.132 63.200 0.076 0.000 0.912 38 S HN 0.534 nan 8.310 nan 0.000 0.541 39 A N 2.076 124.977 122.820 0.134 0.000 3.202 39 A HA 0.304 4.662 4.320 0.063 0.000 0.258 39 A C -0.183 177.410 177.584 0.015 0.000 1.572 39 A CA -0.631 51.479 52.037 0.121 0.000 1.241 39 A CB -1.218 17.953 19.000 0.285 0.000 1.127 39 A HN 0.793 nan 8.150 nan 0.000 0.648 40 Y N 0.363 120.625 120.300 -0.064 0.000 2.497 40 Y HA 0.333 4.921 4.550 0.064 0.000 0.334 40 Y C 1.479 177.304 175.900 -0.126 0.000 1.199 40 Y CA 1.653 59.689 58.100 -0.107 0.000 1.425 40 Y CB 0.608 39.014 38.460 -0.090 0.000 1.291 40 Y HN 0.808 nan 8.280 nan 0.000 0.562 41 G N 2.649 111.095 108.800 -0.590 0.000 3.400 41 G HA2 -0.290 3.708 3.960 0.063 0.000 0.209 41 G HA3 -0.290 3.708 3.960 0.063 0.000 0.209 41 G C -0.174 174.499 174.900 -0.378 0.000 1.411 41 G CA -0.147 44.733 45.100 -0.366 0.000 0.917 41 G HN 0.931 nan 8.290 nan 0.000 0.570 42 V N 2.519 122.212 119.914 -0.369 0.000 2.715 42 V HA 0.534 4.692 4.120 0.063 0.000 0.299 42 V C -0.174 175.460 176.094 -0.765 0.000 1.054 42 V CA 0.630 62.659 62.300 -0.452 0.000 1.077 42 V CB 1.530 33.153 31.823 -0.334 0.000 0.972 42 V HN 0.544 nan 8.190 nan 0.000 0.484 43 D N 4.812 124.859 120.400 -0.589 0.000 2.373 43 D HA 0.377 5.055 4.640 0.063 0.000 0.227 43 D C -0.303 175.782 176.300 -0.358 0.000 1.091 43 D CA -0.181 53.541 54.000 -0.464 0.000 0.840 43 D CB 0.669 41.331 40.800 -0.229 0.000 1.060 43 D HN 0.395 nan 8.370 nan 0.000 0.502 44 F N 1.425 121.342 119.950 -0.056 0.000 2.698 44 F HA 0.127 4.691 4.527 0.063 0.000 0.304 44 F C 2.248 178.030 175.800 -0.029 0.000 1.108 44 F CA -0.423 57.555 58.000 -0.038 0.000 1.263 44 F CB -0.542 38.438 39.000 -0.034 0.000 1.013 44 F HN 0.323 nan 8.300 nan 0.000 0.532 45 S N -0.006 115.737 115.700 0.071 0.000 2.400 45 S HA -0.133 4.375 4.470 0.063 0.000 0.232 45 S C 1.529 176.159 174.600 0.050 0.000 1.025 45 S CA 0.980 59.206 58.200 0.043 0.000 0.993 45 S CB -0.189 63.007 63.200 -0.007 0.000 0.808 45 S HN 0.211 nan 8.310 nan 0.000 0.478 46 R N 1.541 122.073 120.500 0.054 0.000 2.935 46 R HA 0.439 4.817 4.340 0.063 0.000 0.354 46 R C -0.588 175.745 176.300 0.054 0.000 1.206 46 R CA 0.007 56.133 56.100 0.043 0.000 1.082 46 R CB 0.105 30.421 30.300 0.027 0.000 1.431 46 R HN 0.385 nan 8.270 nan 0.000 0.582 47 K N 0.449 120.892 120.400 0.072 0.000 2.477 47 K HA 0.230 4.588 4.320 0.063 0.000 0.255 47 K C -0.493 176.128 176.600 0.036 0.000 0.952 47 K CA -1.071 55.246 56.287 0.050 0.000 0.826 47 K CB 2.406 34.938 32.500 0.053 0.000 1.331 47 K HN -0.147 nan 8.250 nan 0.000 0.437 48 E N 1.257 121.467 120.200 0.016 0.000 2.265 48 E HA 0.103 4.491 4.350 0.063 0.000 0.272 48 E C -1.057 175.541 176.600 -0.004 0.000 1.067 48 E CA 0.391 56.803 56.400 0.019 0.000 0.900 48 E CB 0.439 30.157 29.700 0.030 0.000 1.017 48 E HN 0.358 nan 8.360 nan 0.000 0.431 49 T N 5.797 120.350 114.554 -0.001 0.000 2.792 49 T HA 0.505 4.892 4.350 0.063 0.000 0.280 49 T C -0.096 174.588 174.700 -0.027 0.000 0.990 49 T CA -0.509 61.563 62.100 -0.045 0.000 0.960 49 T CB 0.329 69.185 68.868 -0.020 0.000 0.939 49 T HN 0.378 nan 8.240 nan 0.000 0.439 50 I N 3.632 124.176 120.570 -0.043 0.000 2.339 50 I HA 0.421 4.629 4.170 0.063 0.000 0.290 50 I C -0.101 175.965 176.117 -0.084 0.000 0.994 50 I CA -0.727 60.549 61.300 -0.040 0.000 1.191 50 I CB 1.374 39.369 38.000 -0.008 0.000 1.343 50 I HN 0.486 nan 8.210 nan 0.000 0.458 51 I N 7.072 127.574 120.570 -0.114 0.000 2.337 51 I HA 0.217 4.425 4.170 0.063 0.000 0.291 51 I C -0.297 175.733 176.117 -0.146 0.000 1.046 51 I CA -0.236 60.953 61.300 -0.184 0.000 1.324 51 I CB 0.854 38.627 38.000 -0.378 0.000 1.409 51 I HN 0.423 nan 8.210 nan 0.000 0.494 52 L N 8.141 129.297 121.223 -0.111 0.000 2.262 52 L HA 0.443 4.821 4.340 0.063 0.000 0.288 52 L C -0.662 176.170 176.870 -0.063 0.000 1.035 52 L CA -0.541 54.258 54.840 -0.068 0.000 0.820 52 L CB 0.551 42.585 42.059 -0.041 0.000 1.204 52 L HN 0.529 nan 8.230 nan 0.000 0.424 53 L N 5.196 126.394 121.223 -0.042 0.000 2.295 53 L HA 0.327 4.705 4.340 0.063 0.000 0.288 53 L C 0.002 176.879 176.870 0.012 0.000 1.079 53 L CA -0.228 54.600 54.840 -0.019 0.000 0.830 53 L CB 0.441 42.515 42.059 0.024 0.000 1.200 53 L HN 0.620 nan 8.230 nan 0.000 0.438 54 N N 3.010 121.716 118.700 0.009 0.000 2.476 54 N HA 0.281 5.059 4.740 0.063 0.000 0.276 54 N C -0.161 175.377 175.510 0.046 0.000 1.204 54 N CA -0.473 52.597 53.050 0.034 0.000 0.974 54 N CB 0.838 39.340 38.487 0.025 0.000 1.204 54 N HN 0.379 nan 8.380 nan 0.000 0.543 55 K N -0.678 119.769 120.400 0.079 0.000 3.167 55 K HA -0.134 4.224 4.320 0.063 0.000 0.272 55 K C 0.898 177.520 176.600 0.036 0.000 1.137 55 K CA 0.675 57.005 56.287 0.070 0.000 0.800 55 K CB -2.399 30.131 32.500 0.050 0.000 1.253 55 K HN 0.417 nan 8.250 nan 0.000 0.497 56 V N -1.258 118.687 119.914 0.052 0.000 2.720 56 V HA -0.265 3.893 4.120 0.063 0.000 0.256 56 V C 2.228 178.271 176.094 -0.085 0.000 1.082 56 V CA 1.984 64.286 62.300 0.003 0.000 1.101 56 V CB -0.382 31.468 31.823 0.046 0.000 0.693 56 V HN 0.448 nan 8.190 nan 0.000 0.479 57 D N 2.600 122.895 120.400 -0.175 0.000 2.218 57 D HA -0.190 4.488 4.640 0.063 0.000 0.204 57 D C 1.743 177.979 176.300 -0.107 0.000 0.976 57 D CA 1.964 55.818 54.000 -0.244 0.000 0.853 57 D CB -0.282 40.319 40.800 -0.333 0.000 0.939 57 D HN 0.747 nan 8.370 nan 0.000 0.481 58 I N -3.579 116.958 120.570 -0.056 0.000 4.081 58 I HA 0.541 4.749 4.170 0.063 0.000 0.333 58 I C 0.572 176.660 176.117 -0.048 0.000 1.413 58 I CA -0.836 60.447 61.300 -0.029 0.000 1.110 58 I CB 0.646 38.651 38.000 0.008 0.000 1.082 58 I HN -0.076 nan 8.210 nan 0.000 0.402 59 A N 1.033 123.815 122.820 -0.063 0.000 2.281 59 A HA 0.455 4.813 4.320 0.063 0.000 0.329 59 A C -0.869 176.669 177.584 -0.077 0.000 1.122 59 A CA -0.446 51.536 52.037 -0.091 0.000 0.850 59 A CB 0.691 19.653 19.000 -0.063 0.000 1.207 59 A HN 0.366 nan 8.150 nan 0.000 0.495 60 D N 0.148 120.493 120.400 -0.092 0.000 2.346 60 D HA 0.181 4.859 4.640 0.063 0.000 0.260 60 D C 0.955 177.239 176.300 -0.027 0.000 1.252 60 D CA 0.351 54.312 54.000 -0.065 0.000 0.895 60 D CB 0.458 41.208 40.800 -0.082 0.000 1.097 60 D HN 0.544 nan 8.370 nan 0.000 0.489 61 E N 2.576 122.762 120.200 -0.023 0.000 2.097 61 E HA -0.236 4.152 4.350 0.063 0.000 0.196 61 E C 1.508 178.110 176.600 0.004 0.000 1.000 61 E CA 0.842 57.239 56.400 -0.005 0.000 0.804 61 E CB 0.182 29.875 29.700 -0.011 0.000 0.740 61 E HN 0.377 nan 8.360 nan 0.000 0.454 62 K N 0.245 120.636 120.400 -0.014 0.000 2.026 62 K HA -0.107 4.251 4.320 0.063 0.000 0.208 62 K C 2.211 178.794 176.600 -0.029 0.000 1.048 62 K CA 1.518 57.791 56.287 -0.023 0.000 0.929 62 K CB -0.417 32.060 32.500 -0.039 0.000 0.713 62 K HN 0.131 nan 8.250 nan 0.000 0.439 63 T N 0.604 115.140 114.554 -0.029 0.000 2.684 63 T HA -0.125 4.263 4.350 0.063 0.000 0.267 63 T C 1.884 176.639 174.700 0.091 0.000 1.036 63 T CA 2.040 64.124 62.100 -0.027 0.000 1.148 63 T CB -0.476 68.399 68.868 0.012 0.000 0.863 63 T HN 0.302 nan 8.240 nan 0.000 0.436 64 T N 1.743 116.387 114.554 0.150 0.000 2.788 64 T HA -0.085 4.303 4.350 0.063 0.000 0.268 64 T C 1.994 176.812 174.700 0.196 0.000 1.044 64 T CA 0.950 63.187 62.100 0.228 0.000 1.139 64 T CB -0.157 68.791 68.868 0.132 0.000 0.867 64 T HN 0.241 nan 8.240 nan 0.000 0.454 65 K N 1.370 121.829 120.400 0.098 0.000 2.057 65 K HA -0.096 4.262 4.320 0.063 0.000 0.207 65 K C 2.160 178.795 176.600 0.057 0.000 1.049 65 K CA 1.391 57.722 56.287 0.073 0.000 0.931 65 K CB -0.150 32.368 32.500 0.030 0.000 0.714 65 K HN 0.293 nan 8.250 nan 0.000 0.440 66 K N -0.930 119.456 120.400 -0.023 0.000 2.097 66 K HA -0.160 4.198 4.320 0.063 0.000 0.206 66 K C 2.114 178.642 176.600 -0.120 0.000 1.049 66 K CA 1.717 57.922 56.287 -0.137 0.000 0.933 66 K CB -0.214 32.099 32.500 -0.312 0.000 0.717 66 K HN 0.245 nan 8.250 nan 0.000 0.442 67 W N 0.501 121.818 121.300 0.027 0.000 2.381 67 W HA -0.187 4.511 4.660 0.063 0.000 0.301 67 W C 2.072 178.768 176.519 0.296 0.000 1.205 67 W CA 0.342 57.738 57.345 0.084 0.000 1.285 67 W CB -0.415 29.127 29.460 0.137 0.000 1.133 67 W HN -0.185 nan 8.180 nan 0.000 0.521 68 V N 1.387 121.588 119.914 0.478 0.000 2.233 68 V HA -0.375 3.783 4.120 0.063 0.000 0.247 68 V C 2.313 178.601 176.094 0.322 0.000 1.050 68 V CA 2.533 65.071 62.300 0.398 0.000 1.010 68 V CB -1.240 30.727 31.823 0.239 0.000 0.637 68 V HN 0.366 nan 8.190 nan 0.000 0.444 69 E N -0.031 120.289 120.200 0.199 0.000 2.153 69 E HA -0.302 4.086 4.350 0.063 0.000 0.194 69 E C 2.226 178.893 176.600 0.113 0.000 0.988 69 E CA 1.830 58.305 56.400 0.125 0.000 0.811 69 E CB -0.626 29.111 29.700 0.062 0.000 0.746 69 E HN 0.576 nan 8.360 nan 0.000 0.466 70 F N 1.059 120.980 119.950 -0.048 0.000 2.126 70 F HA -0.174 4.392 4.527 0.064 0.000 0.299 70 F C 1.632 177.363 175.800 -0.115 0.000 1.096 70 F CA 1.613 59.517 58.000 -0.161 0.000 1.255 70 F CB -0.141 38.644 39.000 -0.358 0.000 0.997 70 F HN -0.076 nan 8.300 nan 0.000 0.479 71 F N 0.666 120.800 119.950 0.307 0.000 2.234 71 F HA 0.010 4.574 4.527 0.062 0.000 0.296 71 F C 2.284 178.114 175.800 0.050 0.000 1.089 71 F CA 1.160 59.266 58.000 0.176 0.000 1.343 71 F CB -0.828 38.350 39.000 0.298 0.000 1.040 71 F HN -0.189 nan 8.300 nan 0.000 0.498 72 K N 0.514 121.053 120.400 0.232 0.000 2.057 72 K HA -0.166 4.192 4.320 0.063 0.000 0.207 72 K C 1.931 178.559 176.600 0.047 0.000 1.049 72 K CA 1.335 57.697 56.287 0.125 0.000 0.931 72 K CB -0.231 32.334 32.500 0.108 0.000 0.714 72 K HN 0.167 nan 8.250 nan 0.000 0.440 73 K N 0.885 121.283 120.400 -0.004 0.000 2.281 73 K HA -0.157 4.201 4.320 0.063 0.000 0.203 73 K C 1.852 178.399 176.600 -0.088 0.000 1.046 73 K CA 1.116 57.369 56.287 -0.057 0.000 0.938 73 K CB 0.068 32.511 32.500 -0.094 0.000 0.737 73 K HN 0.232 nan 8.250 nan 0.000 0.458 74 Q N -0.843 118.891 119.800 -0.111 0.000 2.444 74 Q HA 0.026 4.404 4.340 0.063 0.000 0.206 74 Q C 0.821 176.820 176.000 -0.001 0.000 0.948 74 Q CA 0.533 56.282 55.803 -0.090 0.000 0.946 74 Q CB 0.739 29.405 28.738 -0.119 0.000 1.027 74 Q HN 0.534 nan 8.270 nan 0.000 0.513 75 G N 1.462 110.275 108.800 0.022 0.000 2.176 75 G HA2 -0.266 3.732 3.960 0.063 0.000 0.253 75 G HA3 -0.266 3.732 3.960 0.063 0.000 0.253 75 G C 0.008 174.945 174.900 0.061 0.000 0.979 75 G CA 0.002 45.123 45.100 0.036 0.000 0.641 75 G HN 0.202 nan 8.290 nan 0.000 0.530 76 K N -0.099 120.361 120.400 0.100 0.000 2.126 76 K HA 0.477 4.835 4.320 0.063 0.000 0.257 76 K C 0.518 177.176 176.600 0.096 0.000 1.007 76 K CA -0.652 55.705 56.287 0.117 0.000 0.928 76 K CB 1.002 33.619 32.500 0.195 0.000 1.013 76 K HN 0.196 nan 8.250 nan 0.000 0.473 77 R N 1.581 122.115 120.500 0.057 0.000 2.229 77 R HA 0.305 4.683 4.340 0.063 0.000 0.328 77 R C -1.388 174.915 176.300 0.005 0.000 1.009 77 R CA -0.364 55.756 56.100 0.032 0.000 0.864 77 R CB 0.933 31.243 30.300 0.016 0.000 1.085 77 R HN 0.365 nan 8.270 nan 0.000 0.453 78 V N 7.116 127.042 119.914 0.021 0.000 2.808 78 V HA 0.581 4.739 4.120 0.063 0.000 0.308 78 V C -0.860 175.242 176.094 0.014 0.000 1.099 78 V CA -0.685 61.614 62.300 -0.002 0.000 0.920 78 V CB 1.957 33.822 31.823 0.072 0.000 1.014 78 V HN 0.786 nan 8.190 nan 0.000 0.425 79 I N 3.105 123.669 120.570 -0.010 0.000 3.145 79 I HA 0.981 5.189 4.170 0.063 0.000 0.313 79 I C -0.458 175.670 176.117 0.017 0.000 1.122 79 I CA -0.504 60.797 61.300 0.001 0.000 0.987 79 I CB 2.695 40.675 38.000 -0.033 0.000 1.236 79 I HN 0.706 nan 8.210 nan 0.000 0.453 80 T N -0.255 114.319 114.554 0.033 0.000 2.900 80 T HA 0.804 5.192 4.350 0.063 0.000 0.295 80 T C -0.471 174.259 174.700 0.051 0.000 1.044 80 T CA -0.545 61.587 62.100 0.052 0.000 0.995 80 T CB 1.851 70.767 68.868 0.081 0.000 1.072 80 T HN 1.062 nan 8.240 nan 0.000 0.473 81 T N 0.410 115.006 114.554 0.070 0.000 2.677 81 T HA 0.650 5.038 4.350 0.063 0.000 0.305 81 T C -2.055 172.731 174.700 0.144 0.000 1.569 81 T CA -0.495 61.645 62.100 0.066 0.000 0.984 81 T CB 1.068 69.929 68.868 -0.011 0.000 1.629 81 T HN 1.339 nan 8.240 nan 0.000 0.494 82 H N -0.972 118.103 119.070 0.007 0.000 2.948 82 H HA 0.596 5.189 4.556 0.063 0.000 0.315 82 H C 0.893 176.226 175.328 0.010 0.000 1.360 82 H CA -0.812 55.241 56.048 0.009 0.000 1.125 82 H CB 0.882 30.651 29.762 0.011 0.000 1.844 82 H HN 0.513 nan 8.280 nan 0.000 0.529 83 K N 0.212 120.652 120.400 0.067 0.000 2.052 83 K HA -0.157 4.201 4.320 0.063 0.000 0.215 83 K C 1.809 178.361 176.600 -0.080 0.000 1.053 83 K CA 2.157 58.452 56.287 0.012 0.000 0.934 83 K CB -0.793 31.755 32.500 0.079 0.000 0.717 83 K HN 0.796 nan 8.250 nan 0.000 0.450 84 G N 0.535 109.293 108.800 -0.071 0.000 2.920 84 G HA2 -0.120 3.878 3.960 0.063 0.000 0.208 84 G HA3 -0.120 3.878 3.960 0.063 0.000 0.208 84 G C 0.055 174.805 174.900 -0.250 0.000 1.159 84 G CA -0.248 44.813 45.100 -0.065 0.000 0.784 84 G HN 0.366 nan 8.290 nan 0.000 0.535 85 E N 1.312 121.161 120.200 -0.586 0.000 2.344 85 E HA 0.236 4.624 4.350 0.063 0.000 0.270 85 E C -2.210 174.286 176.600 -0.172 0.000 1.021 85 E CA -1.944 54.227 56.400 -0.383 0.000 0.887 85 E CB 0.983 30.419 29.700 -0.440 0.000 0.997 85 E HN 0.026 nan 8.360 nan 0.000 0.429 86 P HA -0.041 nan 4.420 nan 0.000 0.269 86 P C 0.106 177.377 177.300 -0.048 0.000 1.209 86 P CA 0.010 63.077 63.100 -0.054 0.000 0.776 86 P CB 0.628 32.309 31.700 -0.031 0.000 0.876 87 R N 2.896 123.377 120.500 -0.030 0.000 2.119 87 R HA -0.247 4.131 4.340 0.063 0.000 0.246 87 R C 1.496 177.790 176.300 -0.011 0.000 1.146 87 R CA 1.989 58.081 56.100 -0.014 0.000 0.962 87 R CB -0.211 30.089 30.300 0.001 0.000 0.863 87 R HN 0.361 nan 8.270 nan 0.000 0.442 88 K N -0.416 119.977 120.400 -0.011 0.000 2.063 88 K HA -0.125 4.233 4.320 0.063 0.000 0.208 88 K C 2.004 178.591 176.600 -0.023 0.000 1.048 88 K CA 1.792 58.073 56.287 -0.010 0.000 0.928 88 K CB -0.088 32.408 32.500 -0.007 0.000 0.713 88 K HN 0.043 nan 8.250 nan 0.000 0.442 89 V N 1.697 121.593 119.914 -0.029 0.000 2.358 89 V HA -0.222 3.936 4.120 0.063 0.000 0.246 89 V C 2.169 178.233 176.094 -0.050 0.000 1.047 89 V CA 1.448 63.726 62.300 -0.036 0.000 1.035 89 V CB -0.423 31.379 31.823 -0.035 0.000 0.658 89 V HN 0.353 nan 8.190 nan 0.000 0.452 90 L N -0.616 120.574 121.223 -0.055 0.000 2.017 90 L HA -0.155 4.223 4.340 0.063 0.000 0.208 90 L C 2.392 179.205 176.870 -0.094 0.000 1.073 90 L CA 1.817 56.617 54.840 -0.066 0.000 0.745 90 L CB -0.213 41.817 42.059 -0.048 0.000 0.894 90 L HN 0.308 nan 8.230 nan 0.000 0.432 91 L N -0.145 121.036 121.223 -0.069 0.000 2.083 91 L HA -0.286 4.091 4.340 0.063 0.000 0.209 91 L C 2.678 179.468 176.870 -0.134 0.000 1.083 91 L CA 1.418 56.204 54.840 -0.090 0.000 0.752 91 L CB -0.446 41.605 42.059 -0.015 0.000 0.899 91 L HN 0.295 nan 8.230 nan 0.000 0.433 92 K N 0.404 120.750 120.400 -0.089 0.000 2.025 92 K HA -0.180 4.178 4.320 0.063 0.000 0.207 92 K C 2.146 178.683 176.600 -0.106 0.000 1.049 92 K CA 1.249 57.488 56.287 -0.080 0.000 0.933 92 K CB 0.104 32.576 32.500 -0.047 0.000 0.714 92 K HN 0.180 nan 8.250 nan 0.000 0.438 93 K N 0.574 120.911 120.400 -0.106 0.000 2.063 93 K HA -0.146 4.212 4.320 0.063 0.000 0.208 93 K C 2.164 178.655 176.600 -0.182 0.000 1.048 93 K CA 1.472 57.694 56.287 -0.109 0.000 0.928 93 K CB -0.159 32.291 32.500 -0.082 0.000 0.713 93 K HN 0.143 nan 8.250 nan 0.000 0.442 94 L N 0.677 121.720 121.223 -0.300 0.000 2.027 94 L HA -0.106 4.272 4.340 0.063 0.000 0.206 94 L C 0.799 177.330 176.870 -0.566 0.000 1.074 94 L CA 0.458 54.951 54.840 -0.578 0.000 0.745 94 L CB -0.386 41.047 42.059 -1.043 0.000 0.898 94 L HN 0.069 nan 8.230 nan 0.000 0.433 95 S N 0.162 115.621 115.700 -0.400 0.000 3.356 95 S HA -0.181 4.327 4.470 0.063 0.000 0.376 95 S C -0.115 174.400 174.600 -0.141 0.000 0.924 95 S CA -0.009 58.067 58.200 -0.207 0.000 1.316 95 S CB -1.358 61.778 63.200 -0.107 0.000 0.922 95 S HN 0.120 nan 8.310 nan 0.000 0.553 96 F N 1.770 121.715 119.950 -0.008 0.000 2.484 96 F HA 0.260 4.824 4.527 0.063 0.000 0.360 96 F C 1.179 176.972 175.800 -0.012 0.000 1.101 96 F CA -1.582 56.410 58.000 -0.013 0.000 1.251 96 F CB 0.311 39.301 39.000 -0.016 0.000 1.132 96 F HN 0.320 nan 8.300 nan 0.000 0.570 97 D N 1.953 122.473 120.400 0.199 0.000 2.419 97 D HA 0.010 4.688 4.640 0.063 0.000 0.236 97 D C 1.442 177.789 176.300 0.079 0.000 1.165 97 D CA 0.001 54.060 54.000 0.099 0.000 0.882 97 D CB 0.771 41.609 40.800 0.063 0.000 1.201 97 D HN 0.620 nan 8.370 nan 0.000 0.443 98 R N 2.395 122.921 120.500 0.044 0.000 2.193 98 R HA -0.072 4.306 4.340 0.063 0.000 0.229 98 R C 1.107 177.402 176.300 -0.008 0.000 1.110 98 R CA 1.027 57.140 56.100 0.022 0.000 0.988 98 R CB -0.375 29.933 30.300 0.012 0.000 0.871 98 R HN 0.455 nan 8.270 nan 0.000 0.458 99 L N 1.094 122.310 121.223 -0.011 0.000 2.769 99 L HA 0.374 4.751 4.340 0.063 0.000 0.240 99 L C 0.508 177.348 176.870 -0.049 0.000 1.163 99 L CA -0.604 54.214 54.840 -0.036 0.000 0.962 99 L CB 0.423 42.464 42.059 -0.029 0.000 1.258 99 L HN 0.149 nan 8.230 nan 0.000 0.513 100 A N 1.167 123.959 122.820 -0.047 0.000 2.511 100 A HA 0.372 4.730 4.320 0.063 0.000 0.242 100 A C 0.144 177.641 177.584 -0.143 0.000 1.069 100 A CA 0.277 52.257 52.037 -0.096 0.000 0.763 100 A CB 0.095 19.020 19.000 -0.125 0.000 1.001 100 A HN 0.382 nan 8.150 nan 0.000 0.498 101 R N 1.249 121.685 120.500 -0.107 0.000 2.480 101 R HA 0.547 4.925 4.340 0.063 0.000 0.306 101 R C -1.485 174.779 176.300 -0.059 0.000 0.958 101 R CA -0.507 55.580 56.100 -0.021 0.000 0.861 101 R CB 2.196 32.543 30.300 0.079 0.000 1.171 101 R HN 0.490 nan 8.270 nan 0.000 0.445 102 V N 4.428 124.264 119.914 -0.130 0.000 2.495 102 V HA 0.391 4.549 4.120 0.063 0.000 0.298 102 V C -0.774 175.177 176.094 -0.239 0.000 1.031 102 V CA -0.944 61.190 62.300 -0.277 0.000 0.871 102 V CB 1.723 33.217 31.823 -0.548 0.000 0.988 102 V HN 0.503 nan 8.190 nan 0.000 0.432 103 L N 6.164 127.262 121.223 -0.208 0.000 2.296 103 L HA 0.604 4.982 4.340 0.063 0.000 0.286 103 L C -0.488 176.282 176.870 -0.167 0.000 1.023 103 L CA -0.043 54.677 54.840 -0.199 0.000 0.812 103 L CB 1.136 43.091 42.059 -0.173 0.000 1.223 103 L HN 0.437 nan 8.230 nan 0.000 0.421 104 I N 6.579 127.074 120.570 -0.125 0.000 2.312 104 I HA 0.346 4.554 4.170 0.063 0.000 0.291 104 I C 0.015 176.082 176.117 -0.084 0.000 1.031 104 I CA -0.227 61.025 61.300 -0.080 0.000 1.293 104 I CB 0.962 38.947 38.000 -0.024 0.000 1.403 104 I HN 0.412 nan 8.210 nan 0.000 0.484 105 V N 5.728 125.584 119.914 -0.097 0.000 3.001 105 V HA 1.029 5.187 4.120 0.063 0.000 0.314 105 V C -0.017 176.055 176.094 -0.037 0.000 1.099 105 V CA -0.001 62.261 62.300 -0.062 0.000 0.989 105 V CB 2.140 33.935 31.823 -0.047 0.000 1.040 105 V HN 1.012 nan 8.190 nan 0.000 0.434 106 G N 2.233 111.020 108.800 -0.023 0.000 2.320 106 G HA2 0.475 4.473 3.960 0.063 0.000 0.297 106 G HA3 0.475 4.473 3.960 0.063 0.000 0.297 106 G C -0.952 173.904 174.900 -0.074 0.000 1.344 106 G CA 0.002 45.088 45.100 -0.024 0.000 0.851 106 G HN 1.673 nan 8.290 nan 0.000 0.567 107 V N -1.476 118.395 119.914 -0.070 0.000 3.051 107 V HA 0.636 4.794 4.120 0.063 0.000 0.306 107 V C -2.059 173.960 176.094 -0.124 0.000 1.083 107 V CA -1.473 60.752 62.300 -0.125 0.000 1.104 107 V CB 0.599 32.385 31.823 -0.062 0.000 1.027 107 V HN 0.589 nan 8.190 nan 0.000 0.483 108 P HA 0.127 nan 4.420 nan 0.000 0.266 108 P C -0.040 177.245 177.300 -0.024 0.000 1.193 108 P CA 0.593 63.642 63.100 -0.085 0.000 0.770 108 P CB -0.026 31.648 31.700 -0.042 0.000 0.836 109 N N -0.729 117.968 118.700 -0.005 0.000 2.776 109 N HA -0.154 4.624 4.740 0.063 0.000 0.250 109 N C 0.524 176.046 175.510 0.021 0.000 1.112 109 N CA 1.188 54.248 53.050 0.016 0.000 0.733 109 N CB -2.000 36.505 38.487 0.031 0.000 1.097 109 N HN 0.413 nan 8.380 nan 0.000 0.558 110 T N -1.351 113.209 114.554 0.009 0.000 3.060 110 T HA 0.359 4.746 4.350 0.063 0.000 0.249 110 T C 1.250 175.959 174.700 0.016 0.000 1.079 110 T CA 1.212 63.320 62.100 0.014 0.000 1.013 110 T CB -0.006 68.862 68.868 0.000 0.000 0.975 110 T HN 0.731 nan 8.240 nan 0.000 0.518 111 G N 1.374 110.182 108.800 0.014 0.000 2.145 111 G HA2 -0.148 3.850 3.960 0.063 0.000 0.145 111 G HA3 -0.148 3.850 3.960 0.063 0.000 0.145 111 G C 0.788 175.695 174.900 0.012 0.000 1.017 111 G CA 0.227 45.338 45.100 0.018 0.000 0.682 111 G HN 0.447 nan 8.290 nan 0.000 0.504 112 K N 0.557 120.959 120.400 0.005 0.000 2.057 112 K HA 0.019 4.377 4.320 0.063 0.000 0.206 112 K C 2.586 179.191 176.600 0.009 0.000 1.050 112 K CA 1.561 57.850 56.287 0.004 0.000 0.935 112 K CB -0.203 32.291 32.500 -0.009 0.000 0.715 112 K HN 0.288 nan 8.250 nan 0.000 0.439 113 S N 0.834 116.536 115.700 0.004 0.000 2.356 113 S HA -0.130 4.378 4.470 0.063 0.000 0.223 113 S C 2.082 176.680 174.600 -0.003 0.000 1.032 113 S CA 1.815 60.015 58.200 0.000 0.000 1.005 113 S CB -0.488 62.712 63.200 -0.001 0.000 0.867 113 S HN 0.337 nan 8.310 nan 0.000 0.449 114 T N 2.770 117.326 114.554 0.002 0.000 2.699 114 T HA -0.076 4.312 4.350 0.063 0.000 0.268 114 T C 1.734 176.434 174.700 -0.000 0.000 1.036 114 T CA 1.320 63.420 62.100 0.000 0.000 1.147 114 T CB -0.501 68.372 68.868 0.009 0.000 0.862 114 T HN 0.301 nan 8.240 nan 0.000 0.446 115 I N 0.109 120.686 120.570 0.012 0.000 2.142 115 I HA -0.131 4.077 4.170 0.063 0.000 0.240 115 I C 2.262 178.405 176.117 0.045 0.000 1.078 115 I CA 1.185 62.501 61.300 0.027 0.000 1.343 115 I CB -0.376 37.646 38.000 0.036 0.000 1.046 115 I HN 0.140 nan 8.210 nan 0.000 0.405 116 I N 1.191 121.791 120.570 0.050 0.000 2.151 116 I HA -0.365 3.843 4.170 0.063 0.000 0.243 116 I C 2.197 178.267 176.117 -0.077 0.000 1.080 116 I CA 1.654 62.989 61.300 0.058 0.000 1.339 116 I CB -0.602 37.435 38.000 0.062 0.000 1.039 116 I HN 0.288 nan 8.210 nan 0.000 0.409 117 N N 0.343 118.997 118.700 -0.077 0.000 2.149 117 N HA -0.226 4.552 4.740 0.063 0.000 0.188 117 N C 1.825 177.276 175.510 -0.099 0.000 1.019 117 N CA 1.174 54.157 53.050 -0.112 0.000 0.857 117 N CB -0.344 38.102 38.487 -0.068 0.000 0.997 117 N HN 0.415 nan 8.380 nan 0.000 0.426 118 K N 0.857 121.228 120.400 -0.048 0.000 2.062 118 K HA 0.039 4.397 4.320 0.063 0.000 0.205 118 K C 1.941 178.536 176.600 -0.009 0.000 1.051 118 K CA 0.573 56.844 56.287 -0.027 0.000 0.941 118 K CB -0.037 32.455 32.500 -0.013 0.000 0.719 118 K HN 0.088 nan 8.250 nan 0.000 0.440 119 L N 0.982 122.223 121.223 0.031 0.000 2.201 119 L HA -0.146 4.232 4.340 0.063 0.000 0.212 119 L C 2.646 179.557 176.870 0.068 0.000 1.105 119 L CA 0.995 55.915 54.840 0.133 0.000 0.775 119 L CB -0.343 41.907 42.059 0.319 0.000 0.913 119 L HN 0.190 nan 8.230 nan 0.000 0.440 120 K N 0.237 120.489 120.400 -0.247 0.000 1.984 120 K HA -0.116 4.242 4.320 0.063 0.000 0.209 120 K C 1.518 177.950 176.600 -0.279 0.000 1.046 120 K CA 1.688 57.566 56.287 -0.683 0.000 0.934 120 K CB -0.072 31.910 32.500 -0.864 0.000 0.717 120 K HN 0.367 nan 8.250 nan 0.000 0.438 121 G N 0.076 108.787 108.800 -0.148 0.000 3.873 121 G HA2 0.167 4.165 3.960 0.063 0.000 0.232 121 G HA3 0.167 4.165 3.960 0.063 0.000 0.232 121 G C -0.541 174.305 174.900 -0.090 0.000 1.097 121 G CA -0.352 44.679 45.100 -0.114 0.000 0.889 121 G HN 0.053 nan 8.290 nan 0.000 0.532 122 K N 0.947 121.296 120.400 -0.084 0.000 2.259 122 K HA 0.691 5.049 4.320 0.063 0.000 0.252 122 K C -0.172 176.387 176.600 -0.069 0.000 0.936 122 K CA -0.794 55.424 56.287 -0.115 0.000 0.810 122 K CB 2.089 34.525 32.500 -0.106 0.000 1.143 122 K HN 0.336 nan 8.250 nan 0.000 0.427 123 R N 0.186 120.641 120.500 -0.075 0.000 2.869 123 R HA 0.714 5.092 4.340 0.063 0.000 0.263 123 R C -0.789 175.512 176.300 0.003 0.000 1.066 123 R CA -0.954 55.137 56.100 -0.015 0.000 0.960 123 R CB 1.001 31.316 30.300 0.024 0.000 1.221 123 R HN 0.569 nan 8.270 nan 0.000 0.474 137 I N -0.529 120.066 120.570 0.041 0.000 2.598 137 I HA 0.375 4.583 4.170 0.063 0.000 0.284 137 I C 0.297 176.439 176.117 0.043 0.000 1.140 137 I CA -0.214 61.086 61.300 -0.000 0.000 1.420 137 I CB 0.444 38.414 38.000 -0.049 0.000 1.387 137 I HN 0.331 nan 8.210 nan 0.000 0.553 138 Q N 4.631 124.419 119.800 -0.019 0.000 2.226 138 Q HA 0.482 4.860 4.340 0.063 0.000 0.256 138 Q C -1.335 174.666 176.000 0.003 0.000 0.962 138 Q CA -0.373 55.481 55.803 0.085 0.000 0.887 138 Q CB 2.004 30.791 28.738 0.081 0.000 1.282 138 Q HN 0.755 nan 8.270 nan 0.000 0.449 139 W N 1.423 122.753 121.300 0.049 0.000 2.967 139 W HA 0.626 5.324 4.660 0.065 0.000 0.342 139 W C -0.517 176.091 176.519 0.148 0.000 1.162 139 W CA -0.584 56.775 57.345 0.023 0.000 1.085 139 W CB 0.795 30.215 29.460 -0.068 0.000 1.460 139 W HN 0.542 nan 8.180 nan 0.000 0.584 140 F N -1.033 119.066 119.950 0.250 0.000 2.643 140 F HA 0.886 5.450 4.527 0.063 0.000 0.314 140 F C -0.689 175.184 175.800 0.122 0.000 1.096 140 F CA -1.579 56.505 58.000 0.139 0.000 0.953 140 F CB 1.178 40.226 39.000 0.080 0.000 1.345 140 F HN 0.076 nan 8.300 nan 0.000 0.468 141 S N 1.687 117.506 115.700 0.199 0.000 2.532 141 S HA 0.737 5.245 4.470 0.063 0.000 0.301 141 S C -0.576 174.118 174.600 0.157 0.000 1.083 141 S CA -0.810 57.428 58.200 0.065 0.000 1.025 141 S CB 1.607 64.831 63.200 0.040 0.000 1.056 141 S HN 0.633 nan 8.310 nan 0.000 0.494 142 L N 1.772 123.047 121.223 0.087 0.000 2.454 142 L HA 0.381 4.759 4.340 0.063 0.000 0.256 142 L C 1.299 178.217 176.870 0.081 0.000 1.136 142 L CA -0.677 54.237 54.840 0.123 0.000 0.804 142 L CB 0.283 42.417 42.059 0.125 0.000 1.181 142 L HN 0.575 nan 8.230 nan 0.000 0.469 143 E N 0.588 120.835 120.200 0.078 0.000 2.219 143 E HA -0.231 4.156 4.350 0.063 0.000 0.198 143 E C 1.179 177.802 176.600 0.038 0.000 0.998 143 E CA 1.768 58.200 56.400 0.053 0.000 0.818 143 E CB -0.464 29.264 29.700 0.048 0.000 0.741 143 E HN 0.725 nan 8.360 nan 0.000 0.477 144 N N -1.495 117.229 118.700 0.040 0.000 2.270 144 N HA 0.094 4.872 4.740 0.063 0.000 0.198 144 N C 1.120 176.637 175.510 0.012 0.000 1.117 144 N CA 0.389 53.455 53.050 0.027 0.000 0.845 144 N CB 0.750 39.258 38.487 0.035 0.000 0.980 144 N HN 0.161 nan 8.380 nan 0.000 0.486 145 G N 0.550 109.355 108.800 0.008 0.000 2.195 145 G HA2 -0.314 3.684 3.960 0.063 0.000 0.246 145 G HA3 -0.314 3.684 3.960 0.063 0.000 0.246 145 G C 0.182 175.051 174.900 -0.051 0.000 0.984 145 G CA 0.155 45.242 45.100 -0.021 0.000 0.633 145 G HN 0.716 nan 8.290 nan 0.000 0.525 146 V N -0.405 119.486 119.914 -0.039 0.000 2.788 146 V HA 0.508 4.666 4.120 0.063 0.000 0.307 146 V C 0.343 176.354 176.094 -0.138 0.000 1.069 146 V CA -0.033 62.216 62.300 -0.086 0.000 1.173 146 V CB 1.164 32.947 31.823 -0.066 0.000 0.925 146 V HN 0.255 nan 8.190 nan 0.000 0.492 147 K N 5.906 126.207 120.400 -0.165 0.000 2.206 147 K HA 0.616 4.974 4.320 0.063 0.000 0.264 147 K C -0.808 175.748 176.600 -0.073 0.000 0.967 147 K CA -0.454 55.761 56.287 -0.119 0.000 0.844 147 K CB 1.873 34.250 32.500 -0.205 0.000 1.099 147 K HN 0.790 nan 8.250 nan 0.000 0.441 148 I N 3.965 124.349 120.570 -0.311 0.000 2.465 148 I HA 0.268 4.476 4.170 0.063 0.000 0.291 148 I C 0.159 175.993 176.117 -0.472 0.000 1.014 148 I CA -0.991 59.996 61.300 -0.522 0.000 1.093 148 I CB 1.665 39.125 38.000 -0.899 0.000 1.267 148 I HN 0.331 nan 8.210 nan 0.000 0.431 149 L N 4.976 125.895 121.223 -0.507 0.000 2.513 149 L HA -0.038 4.340 4.340 0.063 0.000 0.272 149 L C 1.218 177.976 176.870 -0.187 0.000 1.187 149 L CA 0.329 54.791 54.840 -0.631 0.000 0.895 149 L CB 0.325 41.956 42.059 -0.712 0.000 1.147 149 L HN 0.673 nan 8.230 nan 0.000 0.483 150 D N 1.090 121.463 120.400 -0.046 0.000 2.218 150 D HA -0.093 4.585 4.640 0.063 0.000 0.204 150 D C 0.235 176.572 176.300 0.061 0.000 0.976 150 D CA 1.005 55.116 54.000 0.184 0.000 0.853 150 D CB 0.362 41.248 40.800 0.145 0.000 0.939 150 D HN 0.476 nan 8.370 nan 0.000 0.481 151 T N 1.451 115.982 114.554 -0.038 0.000 2.807 151 T HA 0.494 4.882 4.350 0.063 0.000 0.279 151 T C -2.564 172.099 174.700 -0.061 0.000 0.993 151 T CA -1.393 60.684 62.100 -0.039 0.000 0.970 151 T CB 2.090 70.930 68.868 -0.046 0.000 0.950 151 T HN -0.087 nan 8.240 nan 0.000 0.441 152 P HA 0.343 nan 4.420 nan 0.000 0.278 152 P C 0.157 177.428 177.300 -0.049 0.000 1.238 152 P CA -0.416 62.656 63.100 -0.046 0.000 0.794 152 P CB 0.441 32.124 31.700 -0.029 0.000 0.955 153 G N 2.877 111.644 108.800 -0.055 0.000 2.354 153 G HA2 0.374 4.372 3.960 0.063 0.000 0.266 153 G HA3 0.374 4.372 3.960 0.063 0.000 0.266 153 G C -0.198 174.676 174.900 -0.043 0.000 1.242 153 G CA -0.480 44.599 45.100 -0.034 0.000 0.923 153 G HN 0.419 nan 8.290 nan 0.000 0.476 154 I N 2.990 123.530 120.570 -0.051 0.000 2.331 154 I HA 0.228 4.436 4.170 0.063 0.000 0.292 154 I C -0.036 175.928 176.117 -0.255 0.000 0.998 154 I CA -0.664 60.538 61.300 -0.165 0.000 1.267 154 I CB 1.669 39.572 38.000 -0.163 0.000 1.386 154 I HN 0.104 nan 8.210 nan 0.000 0.476 155 L N 7.992 129.019 121.223 -0.325 0.000 2.287 155 L HA 0.466 4.843 4.340 0.063 0.000 0.287 155 L C -1.416 175.209 176.870 -0.407 0.000 1.022 155 L CA -0.448 54.257 54.840 -0.225 0.000 0.814 155 L CB 1.113 43.132 42.059 -0.068 0.000 1.217 155 L HN 0.480 nan 8.230 nan 0.000 0.420 156 Y N 4.398 124.713 120.300 0.026 0.000 2.331 156 Y HA 0.400 4.987 4.550 0.062 0.000 0.338 156 Y C 0.192 176.110 175.900 0.029 0.000 0.992 156 Y CA -0.604 57.510 58.100 0.024 0.000 1.121 156 Y CB 1.507 39.976 38.460 0.015 0.000 1.184 156 Y HN 0.395 nan 8.280 nan 0.000 0.469 157 K N 1.712 122.208 120.400 0.159 0.000 2.123 157 K HA 0.214 4.572 4.320 0.063 0.000 0.259 157 K C -0.620 176.052 176.600 0.121 0.000 0.960 157 K CA -1.123 55.236 56.287 0.120 0.000 0.872 157 K CB 1.312 33.875 32.500 0.106 0.000 1.079 157 K HN 0.584 nan 8.250 nan 0.000 0.440 158 N N 2.442 121.204 118.700 0.103 0.000 2.427 158 N HA 0.020 4.798 4.740 0.063 0.000 0.269 158 N C -0.712 174.900 175.510 0.169 0.000 1.235 158 N CA -0.022 53.091 53.050 0.106 0.000 0.934 158 N CB 0.034 38.564 38.487 0.071 0.000 1.121 158 N HN 0.376 nan 8.380 nan 0.000 0.480 159 I N 5.783 126.439 120.570 0.143 0.000 2.243 159 I HA 0.053 4.261 4.170 0.063 0.000 0.297 159 I C 0.652 176.867 176.117 0.162 0.000 1.161 159 I CA -0.447 60.939 61.300 0.143 0.000 1.298 159 I CB -0.341 37.688 38.000 0.048 0.000 1.475 159 I HN 0.608 nan 8.210 nan 0.000 0.561 160 F N 2.985 122.926 119.950 -0.016 0.000 2.335 160 F HA 0.164 4.731 4.527 0.066 0.000 0.296 160 F C 1.066 176.852 175.800 -0.024 0.000 1.091 160 F CA -0.544 57.446 58.000 -0.018 0.000 1.399 160 F CB -0.723 38.269 39.000 -0.014 0.000 1.067 160 F HN 0.298 nan 8.300 nan 0.000 0.520 161 S N 0.499 115.730 115.700 -0.781 0.000 2.537 161 S HA 0.294 4.802 4.470 0.063 0.000 0.301 161 S C 0.674 175.071 174.600 -0.338 0.000 1.092 161 S CA -0.157 57.636 58.200 -0.679 0.000 1.048 161 S CB 1.825 64.429 63.200 -0.994 0.000 1.053 161 S HN 0.528 nan 8.310 nan 0.000 0.501 162 E N 0.701 120.753 120.200 -0.246 0.000 2.274 162 E HA -0.188 4.200 4.350 0.063 0.000 0.194 162 E C 0.894 177.393 176.600 -0.168 0.000 0.996 162 E CA 1.245 57.537 56.400 -0.180 0.000 0.840 162 E CB -0.279 29.331 29.700 -0.149 0.000 0.772 162 E HN 0.747 nan 8.360 nan 0.000 0.491 163 D N 0.528 120.820 120.400 -0.180 0.000 2.117 163 D HA -0.174 4.504 4.640 0.063 0.000 0.198 163 D C 1.914 178.150 176.300 -0.107 0.000 0.982 163 D CA 0.926 54.848 54.000 -0.129 0.000 0.828 163 D CB -0.009 40.718 40.800 -0.121 0.000 0.967 163 D HN 0.248 nan 8.370 nan 0.000 0.464 164 L N 0.359 121.503 121.223 -0.132 0.000 2.027 164 L HA 0.048 4.426 4.340 0.063 0.000 0.206 164 L C 2.193 179.026 176.870 -0.062 0.000 1.074 164 L CA 1.997 56.803 54.840 -0.057 0.000 0.745 164 L CB -0.934 41.117 42.059 -0.013 0.000 0.898 164 L HN 0.085 nan 8.230 nan 0.000 0.433 165 A N -0.412 122.348 122.820 -0.099 0.000 1.908 165 A HA -0.188 4.170 4.320 0.063 0.000 0.218 165 A C 2.449 179.937 177.584 -0.159 0.000 1.181 165 A CA 2.037 54.002 52.037 -0.119 0.000 0.627 165 A CB -1.228 17.684 19.000 -0.147 0.000 0.818 165 A HN 0.587 nan 8.150 nan 0.000 0.445 166 A N -0.495 122.224 122.820 -0.167 0.000 1.902 166 A HA -0.151 4.207 4.320 0.063 0.000 0.217 166 A C 2.126 179.603 177.584 -0.177 0.000 1.181 166 A CA 1.876 53.796 52.037 -0.195 0.000 0.623 166 A CB -0.396 18.521 19.000 -0.139 0.000 0.818 166 A HN 0.536 nan 8.150 nan 0.000 0.443 167 K N -0.531 119.803 120.400 -0.109 0.000 2.155 167 K HA 0.098 4.456 4.320 0.063 0.000 0.203 167 K C 1.721 178.289 176.600 -0.052 0.000 1.052 167 K CA 0.943 57.187 56.287 -0.072 0.000 0.948 167 K CB -0.237 32.273 32.500 0.017 0.000 0.728 167 K HN 0.458 nan 8.250 nan 0.000 0.448 168 L N 0.503 121.697 121.223 -0.049 0.000 2.217 168 L HA -0.119 4.259 4.340 0.063 0.000 0.211 168 L C 2.210 179.048 176.870 -0.054 0.000 1.107 168 L CA 0.240 55.064 54.840 -0.026 0.000 0.783 168 L CB -0.267 41.784 42.059 -0.012 0.000 0.919 168 L HN 0.167 nan 8.230 nan 0.000 0.442 169 L N 0.082 121.232 121.223 -0.122 0.000 2.017 169 L HA -0.185 4.193 4.340 0.063 0.000 0.208 169 L C 2.302 179.105 176.870 -0.111 0.000 1.073 169 L CA 1.750 56.498 54.840 -0.153 0.000 0.745 169 L CB -0.386 41.484 42.059 -0.315 0.000 0.894 169 L HN 0.088 nan 8.230 nan 0.000 0.432 170 L N -0.751 120.356 121.223 -0.192 0.000 2.127 170 L HA -0.162 4.216 4.340 0.063 0.000 0.211 170 L C 2.141 178.974 176.870 -0.062 0.000 1.089 170 L CA 1.299 55.969 54.840 -0.283 0.000 0.757 170 L CB -0.574 40.925 42.059 -0.932 0.000 0.899 170 L HN 0.424 nan 8.230 nan 0.000 0.434 171 V N -4.055 115.886 119.914 0.046 0.000 3.647 171 V HA 0.471 4.629 4.120 0.063 0.000 0.279 171 V C 1.308 177.462 176.094 0.100 0.000 1.314 171 V CA 0.361 62.762 62.300 0.169 0.000 1.125 171 V CB -0.171 31.766 31.823 0.189 0.000 0.907 171 V HN 0.466 nan 8.190 nan 0.000 0.434 172 G N 0.447 109.284 108.800 0.062 0.000 2.143 172 G HA2 -0.346 3.652 3.960 0.063 0.000 0.249 172 G HA3 -0.346 3.652 3.960 0.063 0.000 0.249 172 G C 0.930 175.856 174.900 0.043 0.000 0.981 172 G CA 0.872 46.006 45.100 0.057 0.000 0.665 172 G HN 0.756 nan 8.290 nan 0.000 0.528 173 S N -1.403 114.316 115.700 0.033 0.000 2.387 173 S HA 0.215 4.723 4.470 0.063 0.000 0.226 173 S C 1.036 175.653 174.600 0.029 0.000 1.026 173 S CA 1.170 59.385 58.200 0.024 0.000 0.972 173 S CB -0.086 63.124 63.200 0.016 0.000 0.814 173 S HN 0.683 nan 8.310 nan 0.000 0.477 174 L N 4.012 125.242 121.223 0.012 0.000 2.277 174 L HA 0.515 4.893 4.340 0.063 0.000 0.284 174 L C -2.406 174.464 176.870 0.000 0.000 1.028 174 L CA -2.536 52.305 54.840 0.001 0.000 0.835 174 L CB 1.353 43.389 42.059 -0.038 0.000 1.215 174 L HN 0.039 nan 8.230 nan 0.000 0.425 175 P HA 0.060 nan 4.420 nan 0.000 0.272 175 P C 1.107 178.434 177.300 0.045 0.000 1.223 175 P CA -0.275 62.851 63.100 0.043 0.000 0.784 175 P CB 1.026 32.756 31.700 0.049 0.000 0.923 176 V N -0.112 119.860 119.914 0.096 0.000 2.594 176 V HA -0.214 3.944 4.120 0.063 0.000 0.253 176 V C 1.834 178.018 176.094 0.150 0.000 1.069 176 V CA 1.685 64.085 62.300 0.165 0.000 1.082 176 V CB -1.697 30.281 31.823 0.258 0.000 0.680 176 V HN 0.326 nan 8.190 nan 0.000 0.469 177 E N 0.633 120.892 120.200 0.099 0.000 2.204 177 E HA -0.067 4.321 4.350 0.063 0.000 0.194 177 E C 2.331 178.961 176.600 0.050 0.000 0.989 177 E CA 0.938 57.385 56.400 0.078 0.000 0.824 177 E CB -0.356 29.379 29.700 0.059 0.000 0.756 177 E HN 0.586 nan 8.360 nan 0.000 0.477 178 R N 0.092 120.605 120.500 0.023 0.000 2.275 178 R HA 0.075 4.453 4.340 0.063 0.000 0.199 178 R C -0.014 176.254 176.300 -0.054 0.000 0.989 178 R CA 0.142 56.235 56.100 -0.011 0.000 1.016 178 R CB 0.256 30.546 30.300 -0.016 0.000 0.918 178 R HN 0.121 nan 8.270 nan 0.000 0.473 179 I N 2.074 122.596 120.570 -0.081 0.000 2.379 179 I HA 0.010 4.218 4.170 0.063 0.000 0.290 179 I C 0.934 176.989 176.117 -0.103 0.000 1.063 179 I CA 0.467 61.631 61.300 -0.226 0.000 1.351 179 I CB 1.102 38.712 38.000 -0.649 0.000 1.410 179 I HN 0.076 nan 8.210 nan 0.000 0.505 180 E N 2.741 122.879 120.200 -0.104 0.000 2.372 180 E HA 0.032 4.420 4.350 0.063 0.000 0.201 180 E C 0.023 176.605 176.600 -0.031 0.000 0.938 180 E CA 0.224 56.607 56.400 -0.028 0.000 0.944 180 E CB 0.663 30.346 29.700 -0.029 0.000 0.937 180 E HN 0.534 nan 8.360 nan 0.000 0.495 181 D N 1.729 122.064 120.400 -0.109 0.000 2.280 181 D HA 0.015 4.693 4.640 0.063 0.000 0.236 181 D C 1.080 177.316 176.300 -0.106 0.000 1.082 181 D CA -0.202 53.740 54.000 -0.096 0.000 0.834 181 D CB 1.396 42.123 40.800 -0.121 0.000 1.100 181 D HN -0.047 nan 8.370 nan 0.000 0.486 182 Q N 3.600 123.402 119.800 0.003 0.000 2.369 182 Q HA -0.076 4.302 4.340 0.063 0.000 0.206 182 Q C 1.089 177.074 176.000 -0.024 0.000 0.963 182 Q CA 0.800 56.662 55.803 0.098 0.000 0.894 182 Q CB 0.158 28.953 28.738 0.095 0.000 0.965 182 Q HN 0.379 nan 8.270 nan 0.000 0.475 183 R N 0.384 120.830 120.500 -0.091 0.000 2.120 183 R HA -0.019 4.359 4.340 0.063 0.000 0.234 183 R C 2.098 178.321 176.300 -0.128 0.000 1.123 183 R CA 1.508 57.539 56.100 -0.116 0.000 0.975 183 R CB -0.240 29.999 30.300 -0.101 0.000 0.866 183 R HN 0.361 nan 8.270 nan 0.000 0.446 184 I N -0.169 120.281 120.570 -0.200 0.000 2.252 184 I HA -0.245 3.963 4.170 0.063 0.000 0.245 184 I C 1.614 177.568 176.117 -0.271 0.000 1.102 184 I CA 1.142 62.275 61.300 -0.280 0.000 1.385 184 I CB -0.210 37.551 38.000 -0.399 0.000 1.064 184 I HN 0.010 nan 8.210 nan 0.000 0.414 185 F N 1.327 121.191 119.950 -0.144 0.000 2.161 185 F HA -0.210 4.314 4.527 -0.006 0.000 0.300 185 F C 2.537 178.451 175.800 0.191 0.000 1.089 185 F CA 1.375 59.340 58.000 -0.059 0.000 1.282 185 F CB -0.732 38.313 39.000 0.074 0.000 1.010 185 F HN 0.122 nan 8.300 nan 0.000 0.485 186 E N -0.687 119.601 120.200 0.146 0.000 2.072 186 E HA -0.160 4.228 4.350 0.063 0.000 0.190 186 E C 2.465 179.198 176.600 0.222 0.000 0.982 186 E CA 0.385 56.814 56.400 0.049 0.000 0.803 186 E CB -0.133 29.404 29.700 -0.271 0.000 0.755 186 E HN 0.130 nan 8.360 nan 0.000 0.453 187 R N 0.725 121.277 120.500 0.087 0.000 2.075 187 R HA -0.054 4.324 4.340 0.063 0.000 0.232 187 R C 2.153 178.520 176.300 0.112 0.000 1.126 187 R CA 1.247 57.382 56.100 0.057 0.000 0.963 187 R CB -0.462 29.819 30.300 -0.032 0.000 0.858 187 R HN 0.132 nan 8.270 nan 0.000 0.435 188 A N 0.215 123.104 122.820 0.116 0.000 1.902 188 A HA -0.197 4.160 4.320 0.063 0.000 0.217 188 A C 2.048 179.928 177.584 0.493 0.000 1.181 188 A CA 1.340 53.462 52.037 0.141 0.000 0.623 188 A CB -0.764 18.106 19.000 -0.218 0.000 0.818 188 A HN 0.399 nan 8.150 nan 0.000 0.443 189 F N 1.037 121.343 119.950 0.594 0.000 2.102 189 F HA -0.145 4.422 4.527 0.066 0.000 0.298 189 F C 2.193 178.202 175.800 0.348 0.000 1.105 189 F CA 2.056 60.396 58.000 0.568 0.000 1.239 189 F CB -0.444 38.977 39.000 0.701 0.000 0.991 189 F HN 0.472 nan 8.300 nan 0.000 0.474 190 E N 0.557 120.808 120.200 0.086 0.000 2.085 190 E HA -0.243 4.145 4.350 0.063 0.000 0.194 190 E C 2.257 178.810 176.600 -0.079 0.000 0.994 190 E CA 2.098 58.440 56.400 -0.096 0.000 0.801 190 E CB -0.432 29.298 29.700 0.050 0.000 0.743 190 E HN 0.595 nan 8.360 nan 0.000 0.453 191 I N 0.265 120.858 120.570 0.038 0.000 2.142 191 I HA -0.216 3.992 4.170 0.063 0.000 0.240 191 I C 2.369 178.559 176.117 0.122 0.000 1.078 191 I CA 1.118 62.463 61.300 0.074 0.000 1.343 191 I CB -0.434 37.623 38.000 0.095 0.000 1.046 191 I HN 0.170 nan 8.210 nan 0.000 0.405 192 F N 1.957 121.929 119.950 0.037 0.000 2.065 192 F HA -0.328 4.240 4.527 0.068 0.000 0.298 192 F C 2.530 178.277 175.800 -0.089 0.000 1.112 192 F CA 1.809 59.864 58.000 0.092 0.000 1.212 192 F CB -0.443 38.672 39.000 0.192 0.000 0.975 192 F HN 0.023 nan 8.300 nan 0.000 0.476 193 A N 0.568 123.224 122.820 -0.273 0.000 1.908 193 A HA -0.253 4.105 4.320 0.063 0.000 0.218 193 A C 2.433 179.835 177.584 -0.304 0.000 1.181 193 A CA 1.911 53.674 52.037 -0.456 0.000 0.627 193 A CB -0.960 17.549 19.000 -0.818 0.000 0.818 193 A HN 0.515 nan 8.150 nan 0.000 0.445 194 R N -0.178 120.194 120.500 -0.213 0.000 2.075 194 R HA -0.096 4.282 4.340 0.063 0.000 0.232 194 R C 2.278 178.496 176.300 -0.137 0.000 1.126 194 R CA 1.724 57.741 56.100 -0.137 0.000 0.963 194 R CB -0.284 29.966 30.300 -0.083 0.000 0.858 194 R HN 0.539 nan 8.270 nan 0.000 0.435 195 S N 0.686 116.301 115.700 -0.141 0.000 2.382 195 S HA -0.116 4.392 4.470 0.063 0.000 0.228 195 S C 1.838 176.308 174.600 -0.216 0.000 1.027 195 S CA 1.133 59.248 58.200 -0.142 0.000 0.991 195 S CB -0.071 63.082 63.200 -0.077 0.000 0.823 195 S HN 0.374 nan 8.310 nan 0.000 0.469 196 I N 0.002 120.367 120.570 -0.343 0.000 3.645 196 I HA 0.166 4.374 4.170 0.063 0.000 0.300 196 I C 1.341 177.345 176.117 -0.189 0.000 1.260 196 I CA 0.580 61.684 61.300 -0.325 0.000 1.365 196 I CB 0.373 38.028 38.000 -0.575 0.000 1.077 196 I HN 0.486 nan 8.210 nan 0.000 0.439 197 G N 1.400 110.097 108.800 -0.172 0.000 2.154 197 G HA2 -0.187 3.811 3.960 0.063 0.000 0.186 197 G HA3 -0.187 3.811 3.960 0.063 0.000 0.186 197 G C 0.221 175.078 174.900 -0.073 0.000 1.000 197 G CA -0.376 44.664 45.100 -0.101 0.000 0.664 197 G HN 0.261 nan 8.290 nan 0.000 0.513 198 I N 0.813 121.323 120.570 -0.100 0.000 2.496 198 I HA 0.245 4.453 4.170 0.063 0.000 0.285 198 I C 1.235 177.331 176.117 -0.035 0.000 1.080 198 I CA 0.200 61.478 61.300 -0.037 0.000 1.404 198 I CB 1.019 39.003 38.000 -0.026 0.000 1.403 198 I HN 0.172 nan 8.210 nan 0.000 0.539 199 E N 3.090 123.306 120.200 0.027 0.000 2.526 199 E HA 0.039 4.427 4.350 0.063 0.000 0.208 199 E C 0.262 176.917 176.600 0.092 0.000 0.997 199 E CA -0.149 56.273 56.400 0.037 0.000 0.961 199 E CB 0.624 30.340 29.700 0.027 0.000 1.030 199 E HN 0.750 nan 8.360 nan 0.000 0.483 200 S N 0.731 116.516 115.700 0.142 0.000 2.603 200 S HA 0.278 4.786 4.470 0.063 0.000 0.268 200 S C 0.503 175.272 174.600 0.283 0.000 1.317 200 S CA -0.850 57.462 58.200 0.186 0.000 1.012 200 S CB 1.465 64.779 63.200 0.190 0.000 0.926 200 S HN 0.090 nan 8.310 nan 0.000 0.539 201 S N 1.134 116.977 115.700 0.238 0.000 2.614 201 S HA 0.300 4.808 4.470 0.063 0.000 0.265 201 S C 0.634 175.382 174.600 0.247 0.000 1.303 201 S CA -0.652 57.721 58.200 0.289 0.000 1.000 201 S CB -0.082 63.237 63.200 0.199 0.000 0.935 201 S HN 0.746 nan 8.310 nan 0.000 0.551 202 F N 1.996 122.006 119.950 0.099 0.000 2.065 202 F HA -0.162 4.394 4.527 0.048 0.000 0.298 202 F C 2.522 178.281 175.800 -0.069 0.000 1.112 202 F CA 2.406 60.272 58.000 -0.224 0.000 1.212 202 F CB -0.901 38.123 39.000 0.039 0.000 0.975 202 F HN 0.650 nan 8.300 nan 0.000 0.476 203 S N 0.094 115.895 115.700 0.168 0.000 2.348 203 S HA -0.228 4.280 4.470 0.063 0.000 0.221 203 S C 1.819 176.403 174.600 -0.027 0.000 1.033 203 S CA 1.623 59.869 58.200 0.077 0.000 1.010 203 S CB -0.518 62.761 63.200 0.131 0.000 0.891 203 S HN 0.505 nan 8.310 nan 0.000 0.442 204 E N 0.160 120.360 120.200 0.000 0.000 2.058 204 E HA -0.186 4.202 4.350 0.063 0.000 0.194 204 E C 1.845 178.383 176.600 -0.105 0.000 0.997 204 E CA 1.348 57.735 56.400 -0.022 0.000 0.801 204 E CB -0.277 29.444 29.700 0.034 0.000 0.746 204 E HN 0.501 nan 8.360 nan 0.000 0.450 205 F N 0.300 120.050 119.950 -0.334 0.000 2.102 205 F HA -0.203 4.359 4.527 0.058 0.000 0.298 205 F C 1.846 177.225 175.800 -0.701 0.000 1.105 205 F CA 1.441 59.109 58.000 -0.554 0.000 1.239 205 F CB -0.115 38.378 39.000 -0.845 0.000 0.991 205 F HN -0.080 nan 8.300 nan 0.000 0.474 206 F N 0.563 120.243 119.950 -0.450 0.000 2.293 206 F HA -0.047 4.534 4.527 0.091 0.000 0.297 206 F C 2.489 178.111 175.800 -0.298 0.000 1.089 206 F CA 1.352 59.061 58.000 -0.484 0.000 1.377 206 F CB -0.940 37.641 39.000 -0.700 0.000 1.051 206 F HN 0.060 nan 8.300 nan 0.000 0.511 207 E N 0.443 120.581 120.200 -0.102 0.000 2.058 207 E HA -0.291 4.097 4.350 0.063 0.000 0.194 207 E C 1.752 178.275 176.600 -0.128 0.000 0.997 207 E CA 1.765 58.113 56.400 -0.087 0.000 0.801 207 E CB -0.176 29.483 29.700 -0.067 0.000 0.746 207 E HN 0.318 nan 8.360 nan 0.000 0.450 208 D N -0.644 119.637 120.400 -0.199 0.000 2.097 208 D HA -0.186 4.492 4.640 0.063 0.000 0.195 208 D C 1.745 177.894 176.300 -0.251 0.000 0.989 208 D CA 1.036 54.899 54.000 -0.228 0.000 0.827 208 D CB -0.280 40.352 40.800 -0.279 0.000 0.966 208 D HN 0.199 nan 8.370 nan 0.000 0.456 209 F N 0.863 120.514 119.950 -0.499 0.000 2.095 209 F HA -0.121 4.442 4.527 0.060 0.000 0.298 209 F C 2.167 177.840 175.800 -0.212 0.000 1.104 209 F CA 1.700 59.448 58.000 -0.420 0.000 1.232 209 F CB -0.552 38.113 39.000 -0.558 0.000 0.987 209 F HN 0.020 nan 8.300 nan 0.000 0.475 210 A N 0.416 123.190 122.820 -0.077 0.000 1.908 210 A HA -0.196 4.162 4.320 0.063 0.000 0.218 210 A C 2.352 179.836 177.584 -0.166 0.000 1.181 210 A CA 1.788 53.765 52.037 -0.101 0.000 0.627 210 A CB -0.722 18.259 19.000 -0.032 0.000 0.818 210 A HN 0.437 nan 8.150 nan 0.000 0.445 211 R N -0.398 120.008 120.500 -0.156 0.000 2.070 211 R HA -0.108 4.270 4.340 0.063 0.000 0.232 211 R C 2.283 178.475 176.300 -0.179 0.000 1.138 211 R CA 1.736 57.751 56.100 -0.143 0.000 0.936 211 R CB -0.360 29.868 30.300 -0.120 0.000 0.839 211 R HN 0.468 nan 8.270 nan 0.000 0.429 212 K N 0.020 120.283 120.400 -0.229 0.000 2.173 212 K HA -0.135 4.223 4.320 0.063 0.000 0.207 212 K C 1.579 178.016 176.600 -0.271 0.000 1.046 212 K CA 1.177 57.320 56.287 -0.240 0.000 0.929 212 K CB 0.052 32.387 32.500 -0.276 0.000 0.720 212 K HN 0.042 nan 8.250 nan 0.000 0.453 213 R N -0.432 119.850 120.500 -0.364 0.000 2.427 213 R HA 0.093 4.471 4.340 0.063 0.000 0.262 213 R C 0.623 176.800 176.300 -0.203 0.000 0.943 213 R CA 0.460 56.361 56.100 -0.332 0.000 1.081 213 R CB 0.342 30.331 30.300 -0.519 0.000 1.166 213 R HN 0.367 nan 8.270 nan 0.000 0.534 214 G N 1.812 110.514 108.800 -0.165 0.000 2.283 214 G HA2 -0.271 3.727 3.960 0.063 0.000 0.280 214 G HA3 -0.271 3.727 3.960 0.063 0.000 0.280 214 G C 0.093 174.938 174.900 -0.091 0.000 1.029 214 G CA 0.140 45.174 45.100 -0.110 0.000 0.840 214 G HN 0.317 nan 8.290 nan 0.000 0.505 215 L N 0.184 121.345 121.223 -0.103 0.000 2.358 215 L HA 0.517 4.895 4.340 0.063 0.000 0.274 215 L C 0.586 177.425 176.870 -0.052 0.000 1.136 215 L CA -0.260 54.540 54.840 -0.067 0.000 0.970 215 L CB 0.177 42.202 42.059 -0.057 0.000 1.314 215 L HN 0.108 nan 8.230 nan 0.000 0.427 216 L N 3.622 124.819 121.223 -0.044 0.000 2.354 216 L HA 0.599 4.977 4.340 0.063 0.000 0.269 216 L C -0.035 176.820 176.870 -0.026 0.000 1.005 216 L CA -0.869 53.950 54.840 -0.036 0.000 0.819 216 L CB 2.175 44.211 42.059 -0.038 0.000 1.311 216 L HN 0.445 nan 8.230 nan 0.000 0.423 217 K N 0.699 121.086 120.400 -0.021 0.000 2.288 217 K HA 0.512 4.870 4.320 0.063 0.000 0.234 217 K C -0.790 175.800 176.600 -0.015 0.000 1.037 217 K CA -1.045 55.233 56.287 -0.016 0.000 0.914 217 K CB 1.082 33.575 32.500 -0.012 0.000 1.197 217 K HN 0.327 nan 8.250 nan 0.000 0.471 218 K N -0.046 120.347 120.400 -0.012 0.000 2.550 218 K HA -0.027 4.331 4.320 0.063 0.000 0.280 218 K C 0.709 177.302 176.600 -0.011 0.000 0.987 218 K CA 1.486 57.767 56.287 -0.011 0.000 1.048 218 K CB -0.255 32.240 32.500 -0.008 0.000 0.879 218 K HN 0.966 nan 8.250 nan 0.000 0.491 219 G N 1.820 110.613 108.800 -0.012 0.000 2.141 219 G HA2 -0.238 3.760 3.960 0.063 0.000 0.242 219 G HA3 -0.238 3.760 3.960 0.063 0.000 0.242 219 G C 0.649 175.540 174.900 -0.015 0.000 0.982 219 G CA 0.357 45.450 45.100 -0.012 0.000 0.662 219 G HN 1.195 nan 8.290 nan 0.000 0.527 220 G N -1.753 107.036 108.800 -0.018 0.000 2.249 220 G HA2 0.081 4.079 3.960 0.063 0.000 0.273 220 G HA3 0.081 4.079 3.960 0.063 0.000 0.273 220 G C 0.828 175.713 174.900 -0.024 0.000 1.036 220 G CA 1.063 46.150 45.100 -0.023 0.000 0.824 220 G HN 2.215 nan 8.290 nan 0.000 0.504 221 V N 0.270 120.172 119.914 -0.021 0.000 2.461 221 V HA 0.637 4.795 4.120 0.063 0.000 0.275 221 V C -1.695 174.384 176.094 -0.024 0.000 1.047 221 V CA -2.289 59.999 62.300 -0.020 0.000 0.955 221 V CB 1.167 32.982 31.823 -0.014 0.000 0.988 221 V HN 0.094 nan 8.190 nan 0.000 0.471 222 P HA 0.043 nan 4.420 nan 0.000 0.261 222 P C -0.799 176.485 177.300 -0.028 0.000 1.183 222 P CA 0.343 63.422 63.100 -0.034 0.000 0.761 222 P CB 0.216 31.893 31.700 -0.038 0.000 0.785 223 D N 4.563 124.946 120.400 -0.028 0.000 2.453 223 D HA 0.040 4.718 4.640 0.063 0.000 0.223 223 D C 1.135 177.418 176.300 -0.027 0.000 1.183 223 D CA -0.115 53.871 54.000 -0.024 0.000 0.933 223 D CB 0.159 40.947 40.800 -0.019 0.000 1.038 223 D HN 0.072 nan 8.370 nan 0.000 0.513 224 I N 2.401 122.946 120.570 -0.042 0.000 2.394 224 I HA -0.151 4.057 4.170 0.063 0.000 0.251 224 I C 2.086 178.117 176.117 -0.145 0.000 1.136 224 I CA 0.784 62.036 61.300 -0.081 0.000 1.425 224 I CB -0.616 37.337 38.000 -0.078 0.000 1.079 224 I HN 0.530 nan 8.210 nan 0.000 0.425 225 E N 1.027 121.164 120.200 -0.105 0.000 2.047 225 E HA -0.197 4.191 4.350 0.063 0.000 0.191 225 E C 2.387 178.929 176.600 -0.096 0.000 0.987 225 E CA 0.865 57.191 56.400 -0.124 0.000 0.799 225 E CB 0.103 29.768 29.700 -0.059 0.000 0.752 225 E HN 0.327 nan 8.360 nan 0.000 0.449 226 R N 0.094 120.574 120.500 -0.034 0.000 2.096 226 R HA -0.195 4.183 4.340 0.063 0.000 0.240 226 R C 2.411 178.744 176.300 0.055 0.000 1.139 226 R CA 1.268 57.374 56.100 0.011 0.000 0.952 226 R CB -0.403 29.907 30.300 0.017 0.000 0.854 226 R HN 0.175 nan 8.270 nan 0.000 0.436 227 A N 1.273 124.134 122.820 0.068 0.000 1.869 227 A HA -0.224 4.134 4.320 0.063 0.000 0.218 227 A C 2.196 179.836 177.584 0.094 0.000 1.203 227 A CA 1.598 53.775 52.037 0.233 0.000 0.638 227 A CB -0.825 18.307 19.000 0.220 0.000 0.831 227 A HN 0.247 nan 8.150 nan 0.000 0.450 228 L N -2.183 118.898 121.223 -0.236 0.000 2.042 228 L HA -0.231 4.147 4.340 0.063 0.000 0.210 228 L C 2.841 179.680 176.870 -0.051 0.000 1.076 228 L CA 1.838 56.415 54.840 -0.438 0.000 0.749 228 L CB -0.424 41.087 42.059 -0.914 0.000 0.893 228 L HN 0.410 nan 8.230 nan 0.000 0.432 229 M N -0.708 118.877 119.600 -0.025 0.000 2.086 229 M HA -0.219 4.299 4.480 0.063 0.000 0.261 229 M C 2.053 178.444 176.300 0.152 0.000 1.067 229 M CA 1.777 57.140 55.300 0.106 0.000 1.116 229 M CB -0.302 32.343 32.600 0.075 0.000 1.348 229 M HN 0.136 nan 8.290 nan 0.000 0.407 230 L N -0.883 120.441 121.223 0.168 0.000 2.005 230 L HA -0.109 4.269 4.340 0.063 0.000 0.207 230 L C 2.122 179.100 176.870 0.181 0.000 1.072 230 L CA 1.763 56.734 54.840 0.218 0.000 0.744 230 L CB -1.073 41.173 42.059 0.312 0.000 0.895 230 L HN 0.358 nan 8.230 nan 0.000 0.433 231 F N -0.363 119.517 119.950 -0.116 0.000 2.091 231 F HA -0.312 4.250 4.527 0.058 0.000 0.299 231 F C 2.000 177.573 175.800 -0.378 0.000 1.103 231 F CA 1.938 59.603 58.000 -0.558 0.000 1.228 231 F CB -0.497 37.884 39.000 -1.031 0.000 0.984 231 F HN 0.116 nan 8.300 nan 0.000 0.477 232 F N 0.217 120.139 119.950 -0.047 0.000 2.206 232 F HA -0.098 4.463 4.527 0.057 0.000 0.298 232 F C 2.544 178.290 175.800 -0.089 0.000 1.090 232 F CA 1.595 59.536 58.000 -0.099 0.000 1.323 232 F CB -1.452 37.626 39.000 0.130 0.000 1.028 232 F HN -0.136 nan 8.300 nan 0.000 0.492 233 T N -0.292 114.346 114.554 0.141 0.000 2.635 233 T HA -0.244 4.144 4.350 0.063 0.000 0.267 233 T C 1.854 176.569 174.700 0.026 0.000 1.040 233 T CA 1.915 64.069 62.100 0.089 0.000 1.156 233 T CB -0.349 68.578 68.868 0.098 0.000 0.863 233 T HN 0.322 nan 8.240 nan 0.000 0.430 234 E N 0.139 120.316 120.200 -0.038 0.000 2.072 234 E HA -0.087 4.301 4.350 0.063 0.000 0.191 234 E C 2.412 178.945 176.600 -0.112 0.000 0.985 234 E CA 0.869 57.233 56.400 -0.060 0.000 0.801 234 E CB -0.203 29.474 29.700 -0.039 0.000 0.750 234 E HN 0.254 nan 8.360 nan 0.000 0.452 235 V N 1.578 121.320 119.914 -0.287 0.000 2.233 235 V HA -0.318 3.839 4.120 0.063 0.000 0.247 235 V C 2.409 178.557 176.094 0.090 0.000 1.050 235 V CA 2.016 64.224 62.300 -0.153 0.000 1.010 235 V CB -0.868 30.764 31.823 -0.319 0.000 0.637 235 V HN 0.332 nan 8.190 nan 0.000 0.444 236 A N -0.886 121.986 122.820 0.086 0.000 1.986 236 A HA -0.300 4.058 4.320 0.063 0.000 0.220 236 A C 2.096 179.745 177.584 0.109 0.000 1.171 236 A CA 2.020 54.136 52.037 0.130 0.000 0.640 236 A CB -0.499 18.561 19.000 0.102 0.000 0.811 236 A HN 0.701 nan 8.150 nan 0.000 0.451 237 Q N -1.839 118.006 119.800 0.075 0.000 2.444 237 Q HA 0.247 4.624 4.340 0.063 0.000 0.206 237 Q C 1.120 177.159 176.000 0.065 0.000 0.948 237 Q CA 0.336 56.178 55.803 0.065 0.000 0.946 237 Q CB 0.079 28.848 28.738 0.052 0.000 1.027 237 Q HN 0.898 nan 8.270 nan 0.000 0.513 238 G N 1.632 110.480 108.800 0.080 0.000 2.143 238 G HA2 -0.319 3.679 3.960 0.063 0.000 0.248 238 G HA3 -0.319 3.679 3.960 0.063 0.000 0.248 238 G C 0.648 175.588 174.900 0.066 0.000 0.991 238 G CA 0.574 45.720 45.100 0.077 0.000 0.689 238 G HN 0.306 nan 8.290 nan 0.000 0.522 239 K N -0.191 120.243 120.400 0.057 0.000 2.459 239 K HA 0.429 4.787 4.320 0.063 0.000 0.193 239 K C 2.282 178.931 176.600 0.081 0.000 1.030 239 K CA 0.741 57.063 56.287 0.060 0.000 1.026 239 K CB 0.183 32.715 32.500 0.053 0.000 0.809 239 K HN 0.496 nan 8.250 nan 0.000 0.504 240 A N 1.078 123.950 122.820 0.087 0.000 2.345 240 A HA 0.396 4.754 4.320 0.063 0.000 0.225 240 A C 0.564 178.287 177.584 0.231 0.000 1.243 240 A CA 0.415 52.551 52.037 0.165 0.000 0.875 240 A CB 0.096 19.147 19.000 0.085 0.000 0.929 240 A HN 0.287 nan 8.150 nan 0.000 0.502 241 G N -0.741 108.149 108.800 0.149 0.000 2.497 241 G HA2 -0.029 3.969 3.960 0.063 0.000 0.686 241 G HA3 -0.029 3.969 3.960 0.063 0.000 0.686 241 G C -0.647 174.293 174.900 0.068 0.000 1.288 241 G CA -1.068 44.096 45.100 0.106 0.000 0.899 241 G HN 0.368 nan 8.290 nan 0.000 0.608 242 R N -0.170 120.341 120.500 0.019 0.000 2.357 242 R HA 0.420 4.798 4.340 0.063 0.000 0.330 242 R C -0.213 176.047 176.300 -0.066 0.000 1.102 242 R CA 0.021 56.105 56.100 -0.026 0.000 0.974 242 R CB 0.313 30.593 30.300 -0.034 0.000 1.002 242 R HN 0.444 nan 8.270 nan 0.000 0.463 243 V N 1.877 121.720 119.914 -0.117 0.000 2.686 243 V HA 0.283 4.441 4.120 0.063 0.000 0.306 243 V C -0.315 175.466 176.094 -0.523 0.000 1.065 243 V CA -0.786 61.380 62.300 -0.222 0.000 0.894 243 V CB 2.360 34.132 31.823 -0.085 0.000 1.004 243 V HN 0.623 nan 8.190 nan 0.000 0.424 244 S N 2.675 118.088 115.700 -0.479 0.000 2.578 244 S HA 0.732 5.240 4.470 0.063 0.000 0.301 244 S C -0.121 174.180 174.600 -0.498 0.000 1.091 244 S CA -0.360 57.489 58.200 -0.586 0.000 1.032 244 S CB 1.449 64.534 63.200 -0.193 0.000 1.064 244 S HN 0.572 nan 8.310 nan 0.000 0.508 245 F N 0.442 120.433 119.950 0.068 0.000 2.727 245 F HA 0.379 4.948 4.527 0.070 0.000 0.302 245 F C 0.790 176.626 175.800 0.060 0.000 1.107 245 F CA -0.349 57.688 58.000 0.061 0.000 1.277 245 F CB 0.237 39.285 39.000 0.080 0.000 1.079 245 F HN 0.410 nan 8.300 nan 0.000 0.594 246 E N 0.318 120.646 120.200 0.213 0.000 2.288 246 E HA 0.660 5.048 4.350 0.063 0.000 0.268 246 E C -0.762 176.031 176.600 0.322 0.000 0.885 246 E CA -0.929 55.602 56.400 0.218 0.000 0.767 246 E CB 2.569 32.380 29.700 0.185 0.000 1.220 246 E HN -0.039 nan 8.360 nan 0.000 0.427 247 R N 1.576 122.125 120.500 0.081 0.000 2.686 247 R HA 0.289 4.667 4.340 0.063 0.000 0.286 247 R C -1.915 173.982 176.300 -0.672 0.000 0.969 247 R CA -1.741 54.188 56.100 -0.284 0.000 0.898 247 R CB 1.505 31.663 30.300 -0.237 0.000 1.183 247 R HN 0.310 nan 8.270 nan 0.000 0.456 248 P HA -0.151 nan 4.420 nan 0.000 0.225 248 P C 0.182 177.110 177.300 -0.620 0.000 1.156 248 P CA 1.026 63.300 63.100 -1.378 0.000 0.787 248 P CB 0.378 31.018 31.700 -1.767 0.000 0.802 249 E N 1.223 121.156 120.200 -0.446 0.000 2.160 249 E HA -0.154 4.234 4.350 0.063 0.000 0.195 249 E C 0.197 176.705 176.600 -0.153 0.000 0.991 249 E CA 1.127 57.380 56.400 -0.244 0.000 0.810 249 E CB -0.850 28.730 29.700 -0.200 0.000 0.742 249 E HN 0.478 nan 8.360 nan 0.000 0.466 250 D N 0.000 120.314 120.400 -0.143 0.000 6.856 250 D HA 0.000 4.678 4.640 0.063 0.000 0.175 250 D CA 0.000 53.889 54.000 -0.185 0.000 0.868 250 D CB 0.000 40.685 40.800 -0.192 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683