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 3lor_1_B DATA FIRST_RESID 4 DATA SEQUENCE LDNAPLLELD VQEWVNHEGL SNEDLRGKVV VVEVFQXLCP GCVNHGVPQA DATA SEQUENCE QKIHRXIDES QVQVIGLHSV FEHHDVXTPE ALKVFIDEFG IKFPVAVDXP DATA SEQUENCE REGQRIPSTX KKYRLEGTPS IILADRKGRI RQVQFGQVDD FVLGLLLGSL DATA SEQUENCE LSET 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.874 176.870 0.006 0.000 1.165 4 L CA 0.000 54.842 54.840 0.003 0.000 0.813 4 L CB 0.000 42.060 42.059 0.001 0.000 0.961 5 D N 0.622 121.025 120.400 0.006 0.000 2.178 5 D HA -0.140 4.504 4.640 0.005 0.000 0.201 5 D C 1.309 177.615 176.300 0.010 0.000 0.980 5 D CA 1.933 55.937 54.000 0.008 0.000 0.842 5 D CB -0.423 40.381 40.800 0.006 0.000 0.948 5 D HN 0.582 nan 8.370 nan 0.000 0.472 6 N N -0.847 117.860 118.700 0.011 0.000 2.205 6 N HA 0.412 5.155 4.740 0.005 0.000 0.201 6 N C 0.423 175.945 175.510 0.020 0.000 1.128 6 N CA 0.194 53.253 53.050 0.015 0.000 0.867 6 N CB 1.099 39.594 38.487 0.014 0.000 0.996 6 N HN 0.475 nan 8.380 nan 0.000 0.503 7 A N 2.419 125.249 122.820 0.016 0.000 2.524 7 A HA 0.192 4.515 4.320 0.005 0.000 0.250 7 A C -2.016 175.585 177.584 0.028 0.000 1.078 7 A CA -0.795 51.252 52.037 0.017 0.000 0.761 7 A CB -0.119 18.886 19.000 0.007 0.000 1.012 7 A HN 0.063 nan 8.150 nan 0.000 0.500 8 P HA 0.249 nan 4.420 nan 0.000 0.271 8 P C -0.503 176.835 177.300 0.063 0.000 1.218 8 P CA -0.111 63.033 63.100 0.072 0.000 0.780 8 P CB 0.503 32.285 31.700 0.136 0.000 0.901 9 L N 2.013 123.279 121.223 0.072 0.000 2.397 9 L HA 0.181 4.524 4.340 0.005 0.000 0.271 9 L C 0.963 177.894 176.870 0.101 0.000 1.148 9 L CA -0.905 53.974 54.840 0.065 0.000 0.825 9 L CB 0.223 42.315 42.059 0.056 0.000 1.117 9 L HN 0.305 nan 8.230 nan 0.000 0.456 10 L N 3.702 124.964 121.223 0.065 0.000 2.418 10 L HA 0.231 4.574 4.340 0.005 0.000 0.274 10 L C -0.290 176.666 176.870 0.143 0.000 1.135 10 L CA 0.786 55.674 54.840 0.080 0.000 0.870 10 L CB 0.168 42.232 42.059 0.007 0.000 1.154 10 L HN 0.492 nan 8.230 nan 0.000 0.462 11 E N 5.455 125.800 120.200 0.242 0.000 2.263 11 E HA 0.409 4.762 4.350 0.005 0.000 0.268 11 E C -1.587 175.143 176.600 0.217 0.000 0.884 11 E CA -0.470 56.041 56.400 0.185 0.000 0.766 11 E CB 1.769 31.546 29.700 0.129 0.000 1.196 11 E HN 0.666 nan 8.360 nan 0.000 0.416 12 L N 2.901 124.223 121.223 0.166 0.000 2.317 12 L HA 0.453 4.796 4.340 0.005 0.000 0.281 12 L C -0.169 176.743 176.870 0.070 0.000 1.024 12 L CA -0.828 54.095 54.840 0.138 0.000 0.810 12 L CB 1.386 43.517 42.059 0.120 0.000 1.240 12 L HN 0.244 nan 8.230 nan 0.000 0.427 13 D N 3.348 123.763 120.400 0.024 0.000 2.349 13 D HA 0.393 5.036 4.640 0.005 0.000 0.232 13 D C -0.712 175.559 176.300 -0.049 0.000 1.071 13 D CA -0.086 53.909 54.000 -0.009 0.000 0.832 13 D CB 2.661 43.446 40.800 -0.025 0.000 1.086 13 D HN 0.037 nan 8.370 nan 0.000 0.504 14 V N 2.806 122.679 119.914 -0.069 0.000 2.531 14 V HA 0.089 4.212 4.120 0.005 0.000 0.301 14 V C 1.285 177.309 176.094 -0.116 0.000 1.034 14 V CA -0.573 61.632 62.300 -0.158 0.000 0.865 14 V CB 2.330 33.972 31.823 -0.302 0.000 0.995 14 V HN 0.495 nan 8.190 nan 0.000 0.424 15 Q N 3.572 123.305 119.800 -0.112 0.000 2.050 15 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 15 Q C 0.275 176.243 176.000 -0.053 0.000 0.980 15 Q CA 1.795 57.559 55.803 -0.065 0.000 0.840 15 Q CB 0.409 29.117 28.738 -0.051 0.000 0.898 15 Q HN 0.893 nan 8.270 nan 0.000 0.424 16 E N -2.187 117.948 120.200 -0.108 0.000 2.388 16 E HA 0.233 4.586 4.350 0.005 0.000 0.280 16 E C -1.813 174.708 176.600 -0.132 0.000 1.019 16 E CA -0.824 55.552 56.400 -0.041 0.000 0.806 16 E CB -0.026 29.692 29.700 0.030 0.000 1.246 16 E HN 0.094 nan 8.360 nan 0.000 0.443 17 W N 1.931 123.274 121.300 0.071 0.000 2.316 17 W HA 0.369 5.032 4.660 0.006 0.000 0.308 17 W C 0.850 177.420 176.519 0.084 0.000 1.106 17 W CA -0.490 56.910 57.345 0.091 0.000 1.262 17 W CB 1.568 31.095 29.460 0.111 0.000 1.233 17 W HN 0.422 nan 8.180 nan 0.000 0.447 18 V N 2.957 123.035 119.914 0.272 0.000 2.379 18 V HA -0.258 3.865 4.120 0.005 0.000 0.245 18 V C 1.668 177.866 176.094 0.173 0.000 1.044 18 V CA 2.134 64.541 62.300 0.179 0.000 1.036 18 V CB -0.195 31.697 31.823 0.116 0.000 0.664 18 V HN 0.728 nan 8.190 nan 0.000 0.453 19 N N -1.589 117.241 118.700 0.215 0.000 2.197 19 N HA 0.070 4.813 4.740 0.005 0.000 0.228 19 N C -0.022 175.626 175.510 0.229 0.000 1.212 19 N CA -0.156 52.995 53.050 0.168 0.000 0.883 19 N CB 0.207 38.761 38.487 0.112 0.000 1.107 19 N HN 0.587 nan 8.380 nan 0.000 0.519 20 H N -0.756 118.383 119.070 0.116 0.000 3.042 20 H HA 0.351 4.910 4.556 0.005 0.000 0.346 20 H C -1.036 174.299 175.328 0.011 0.000 1.294 20 H CA -0.106 55.969 56.048 0.046 0.000 1.141 20 H CB 2.022 31.799 29.762 0.026 0.000 1.872 20 H HN 0.207 nan 8.280 nan 0.000 0.541 21 E N 0.596 120.595 120.200 -0.335 0.000 2.415 21 E HA 0.347 4.700 4.350 0.005 0.000 0.262 21 E C 0.576 177.015 176.600 -0.270 0.000 1.038 21 E CA 0.069 56.323 56.400 -0.244 0.000 0.921 21 E CB 0.169 29.678 29.700 -0.318 0.000 0.950 21 E HN 0.687 nan 8.360 nan 0.000 0.438 22 G N 0.513 109.040 108.800 -0.455 0.000 2.441 22 G HA2 0.441 4.404 3.960 0.005 0.000 0.243 22 G HA3 0.441 4.404 3.960 0.005 0.000 0.243 22 G C 0.209 174.679 174.900 -0.717 0.000 1.281 22 G CA -0.429 43.936 45.100 -1.226 0.000 0.854 22 G HN 0.625 nan 8.290 nan 0.000 0.560 23 L N 1.156 121.837 121.223 -0.903 0.000 2.466 23 L HA 0.476 4.819 4.340 0.005 0.000 0.257 23 L C 1.037 177.821 176.870 -0.143 0.000 1.189 23 L CA -0.471 54.154 54.840 -0.359 0.000 0.813 23 L CB 1.092 42.983 42.059 -0.280 0.000 1.118 23 L HN 0.661 nan 8.230 nan 0.000 0.471 24 S N -1.069 114.605 115.700 -0.044 0.000 2.638 24 S HA 0.379 4.852 4.470 0.005 0.000 0.302 24 S C 0.399 175.022 174.600 0.039 0.000 1.096 24 S CA -0.955 57.259 58.200 0.023 0.000 0.953 24 S CB 1.556 64.764 63.200 0.013 0.000 1.107 24 S HN 0.560 nan 8.310 nan 0.000 0.503 25 N N 0.986 119.721 118.700 0.058 0.000 2.223 25 N HA -0.097 4.646 4.740 0.005 0.000 0.185 25 N C 2.079 177.610 175.510 0.036 0.000 1.016 25 N CA 1.552 54.635 53.050 0.055 0.000 0.863 25 N CB -0.627 37.898 38.487 0.062 0.000 0.983 25 N HN 0.921 nan 8.380 nan 0.000 0.429 26 E N 1.733 121.950 120.200 0.028 0.000 2.077 26 E HA -0.178 4.175 4.350 0.005 0.000 0.193 26 E C 1.602 178.210 176.600 0.014 0.000 0.989 26 E CA 1.398 57.809 56.400 0.019 0.000 0.800 26 E CB -0.623 29.087 29.700 0.015 0.000 0.746 26 E HN 0.268 nan 8.360 nan 0.000 0.452 27 D N 0.180 120.586 120.400 0.010 0.000 2.149 27 D HA -0.088 4.555 4.640 0.005 0.000 0.198 27 D C 2.034 178.339 176.300 0.008 0.000 0.990 27 D CA 1.018 55.020 54.000 0.004 0.000 0.839 27 D CB -0.158 40.637 40.800 -0.008 0.000 0.948 27 D HN 0.477 nan 8.370 nan 0.000 0.460 28 L N 0.135 121.367 121.223 0.015 0.000 2.156 28 L HA -0.053 4.290 4.340 0.005 0.000 0.208 28 L C 1.031 177.909 176.870 0.014 0.000 1.095 28 L CA 0.537 55.387 54.840 0.018 0.000 0.770 28 L CB -0.232 41.844 42.059 0.030 0.000 0.914 28 L HN -0.109 nan 8.230 nan 0.000 0.439 29 R N 0.827 121.335 120.500 0.015 0.000 2.590 29 R HA 0.215 4.558 4.340 0.005 0.000 0.274 29 R C 1.073 177.378 176.300 0.008 0.000 1.061 29 R CA 0.724 56.831 56.100 0.012 0.000 1.081 29 R CB -0.097 30.212 30.300 0.014 0.000 0.984 29 R HN 0.352 nan 8.270 nan 0.000 0.448 30 G N 1.313 110.116 108.800 0.005 0.000 2.176 30 G HA2 -0.305 3.658 3.960 0.005 0.000 0.253 30 G HA3 -0.305 3.658 3.960 0.005 0.000 0.253 30 G C 0.059 174.960 174.900 0.001 0.000 0.979 30 G CA 0.531 45.633 45.100 0.003 0.000 0.641 30 G HN 0.455 nan 8.290 nan 0.000 0.530 31 K N -0.263 120.138 120.400 0.002 0.000 2.318 31 K HA 0.699 5.022 4.320 0.005 0.000 0.249 31 K C 0.186 176.783 176.600 -0.004 0.000 0.942 31 K CA -0.638 55.649 56.287 -0.001 0.000 0.808 31 K CB 2.539 35.041 32.500 0.002 0.000 1.189 31 K HN 0.095 nan 8.250 nan 0.000 0.428 32 V N 3.028 122.936 119.914 -0.009 0.000 2.614 32 V HA 0.220 4.343 4.120 0.005 0.000 0.291 32 V C -0.424 175.660 176.094 -0.017 0.000 1.049 32 V CA -0.553 61.738 62.300 -0.015 0.000 1.038 32 V CB 1.303 33.114 31.823 -0.021 0.000 0.980 32 V HN 0.420 nan 8.190 nan 0.000 0.481 33 V N 5.613 125.515 119.914 -0.020 0.000 2.417 33 V HA 0.441 4.564 4.120 0.005 0.000 0.291 33 V C -0.203 175.869 176.094 -0.036 0.000 1.024 33 V CA -0.587 61.701 62.300 -0.021 0.000 0.861 33 V CB 1.812 33.632 31.823 -0.006 0.000 0.985 33 V HN 0.572 nan 8.190 nan 0.000 0.436 34 V N 5.606 125.489 119.914 -0.051 0.000 2.384 34 V HA 0.440 4.563 4.120 0.005 0.000 0.287 34 V C -0.198 175.853 176.094 -0.073 0.000 1.020 34 V CA -0.540 61.719 62.300 -0.069 0.000 0.850 34 V CB 1.852 33.619 31.823 -0.094 0.000 0.987 34 V HN 0.625 nan 8.190 nan 0.000 0.436 35 V N 4.035 123.923 119.914 -0.044 0.000 2.370 35 V HA 0.433 4.556 4.120 0.005 0.000 0.283 35 V C -0.114 175.983 176.094 0.006 0.000 1.023 35 V CA -0.630 61.663 62.300 -0.011 0.000 0.857 35 V CB 1.688 33.520 31.823 0.015 0.000 0.985 35 V HN 0.920 nan 8.190 nan 0.000 0.443 36 E N 4.296 124.509 120.200 0.022 0.000 2.109 36 E HA 0.471 4.824 4.350 0.005 0.000 0.278 36 E C -1.011 175.734 176.600 0.242 0.000 0.954 36 E CA -0.290 56.159 56.400 0.081 0.000 0.779 36 E CB 1.477 31.177 29.700 0.001 0.000 1.093 36 E HN 0.456 nan 8.360 nan 0.000 0.401 37 V N 7.122 127.170 119.914 0.224 0.000 2.350 37 V HA 0.525 4.648 4.120 0.005 0.000 0.276 37 V C -0.296 175.986 176.094 0.315 0.000 1.028 37 V CA -0.587 61.857 62.300 0.239 0.000 0.860 37 V CB -0.475 31.437 31.823 0.149 0.000 0.990 37 V HN 0.590 nan 8.190 nan 0.000 0.453 38 F N 2.445 122.459 119.950 0.105 0.000 2.643 38 F HA 0.830 5.360 4.527 0.005 0.000 0.314 38 F C -0.529 175.319 175.800 0.079 0.000 1.096 38 F CA -0.947 57.111 58.000 0.096 0.000 0.953 38 F CB 1.715 40.768 39.000 0.087 0.000 1.345 38 F HN 0.352 nan 8.300 nan 0.000 0.468 42 C N 1.384 120.671 119.300 -0.021 0.000 2.285 42 C HA 0.485 4.948 4.460 0.005 0.000 0.335 42 C C -0.817 174.205 174.990 0.054 0.000 1.267 42 C CA -1.271 57.760 59.018 0.021 0.000 1.762 42 C CB 1.070 28.838 27.740 0.045 0.000 2.365 42 C HN 0.105 nan 8.230 nan 0.000 0.527 43 P HA 0.018 nan 4.420 nan 0.000 0.216 43 P C 1.607 178.955 177.300 0.079 0.000 1.153 43 P CA 1.975 65.115 63.100 0.068 0.000 0.848 43 P CB 0.018 31.750 31.700 0.055 0.000 0.787 44 G N -0.718 108.123 108.800 0.069 0.000 2.422 44 G HA2 -0.273 3.690 3.960 0.005 0.000 0.218 44 G HA3 -0.273 3.690 3.960 0.005 0.000 0.218 44 G C 1.528 176.493 174.900 0.108 0.000 1.146 44 G CA 0.954 46.096 45.100 0.069 0.000 0.769 44 G HN 0.241 nan 8.290 nan 0.000 0.547 45 C N -0.125 119.240 119.300 0.108 0.000 2.453 45 C HA 0.025 4.488 4.460 0.005 0.000 0.277 45 C C 3.026 178.073 174.990 0.096 0.000 1.262 45 C CA 0.589 59.681 59.018 0.123 0.000 1.718 45 C CB -0.988 26.861 27.740 0.183 0.000 2.031 45 C HN 0.271 nan 8.230 nan 0.000 0.480 46 V N 2.217 122.191 119.914 0.100 0.000 2.307 46 V HA -0.179 3.945 4.120 0.005 0.000 0.245 46 V C 2.192 178.372 176.094 0.143 0.000 1.045 46 V CA 2.042 64.406 62.300 0.107 0.000 1.024 46 V CB -0.672 31.228 31.823 0.129 0.000 0.651 46 V HN 0.532 nan 8.190 nan 0.000 0.449 47 N N -1.069 117.716 118.700 0.141 0.000 2.244 47 N HA -0.129 4.614 4.740 0.005 0.000 0.183 47 N C 1.732 177.337 175.510 0.158 0.000 1.016 47 N CA 1.780 54.917 53.050 0.143 0.000 0.866 47 N CB -0.072 38.492 38.487 0.127 0.000 0.980 47 N HN 0.726 nan 8.380 nan 0.000 0.430 48 H N -1.371 117.726 119.070 0.045 0.000 2.027 48 H HA 0.297 4.856 4.556 0.005 0.000 0.209 48 H C 1.820 177.162 175.328 0.024 0.000 0.903 48 H CA 0.815 56.880 56.048 0.029 0.000 1.078 48 H CB -0.337 29.433 29.762 0.013 0.000 1.248 48 H HN 0.034 nan 8.280 nan 0.000 0.432 49 G N 0.641 109.465 108.800 0.040 0.000 2.421 49 G HA2 -0.201 3.762 3.960 0.005 0.000 0.216 49 G HA3 -0.201 3.762 3.960 0.005 0.000 0.216 49 G C 1.471 176.337 174.900 -0.058 0.000 1.171 49 G CA 1.408 46.500 45.100 -0.014 0.000 0.775 49 G HN 0.305 nan 8.290 nan 0.000 0.543 50 V N 2.323 122.209 119.914 -0.046 0.000 2.295 50 V HA -0.102 4.021 4.120 0.005 0.000 0.246 50 V C 0.307 176.400 176.094 -0.001 0.000 1.049 50 V CA 2.128 64.393 62.300 -0.058 0.000 1.024 50 V CB -1.210 30.536 31.823 -0.128 0.000 0.648 50 V HN 0.315 nan 8.190 nan 0.000 0.447 51 P HA -0.200 nan 4.420 nan 0.000 0.217 51 P C 1.706 178.980 177.300 -0.044 0.000 1.150 51 P CA 1.511 64.608 63.100 -0.005 0.000 0.832 51 P CB 0.007 31.705 31.700 -0.004 0.000 0.787 52 Q N -0.040 119.680 119.800 -0.134 0.000 2.084 52 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 52 Q C 2.119 178.077 176.000 -0.070 0.000 0.978 52 Q CA 1.868 57.588 55.803 -0.139 0.000 0.844 52 Q CB -0.584 27.999 28.738 -0.258 0.000 0.898 52 Q HN 0.094 nan 8.270 nan 0.000 0.426 53 A N 0.488 123.271 122.820 -0.061 0.000 1.933 53 A HA -0.229 4.094 4.320 0.005 0.000 0.218 53 A C 1.934 179.541 177.584 0.038 0.000 1.175 53 A CA 1.530 53.508 52.037 -0.097 0.000 0.628 53 A CB -0.497 18.374 19.000 -0.215 0.000 0.814 53 A HN 0.530 nan 8.150 nan 0.000 0.444 54 Q N -0.566 119.347 119.800 0.188 0.000 2.084 54 Q HA -0.203 4.140 4.340 0.005 0.000 0.202 54 Q C 2.182 178.281 176.000 0.164 0.000 0.978 54 Q CA 1.705 57.664 55.803 0.261 0.000 0.844 54 Q CB -0.229 28.611 28.738 0.170 0.000 0.898 54 Q HN 0.744 nan 8.270 nan 0.000 0.426 55 K N 1.072 121.517 120.400 0.075 0.000 2.057 55 K HA -0.165 4.158 4.320 0.005 0.000 0.207 55 K C 1.952 178.573 176.600 0.035 0.000 1.049 55 K CA 1.105 57.416 56.287 0.040 0.000 0.931 55 K CB -0.078 32.426 32.500 0.007 0.000 0.714 55 K HN 0.125 nan 8.250 nan 0.000 0.440 56 I N 0.310 120.895 120.570 0.026 0.000 2.226 56 I HA -0.278 3.895 4.170 0.005 0.000 0.245 56 I C 2.485 178.630 176.117 0.046 0.000 1.100 56 I CA 1.568 62.874 61.300 0.010 0.000 1.374 56 I CB -0.366 37.617 38.000 -0.028 0.000 1.057 56 I HN 0.343 nan 8.210 nan 0.000 0.413 57 H N 1.284 120.350 119.070 -0.006 0.000 2.353 57 H HA 0.002 4.561 4.556 0.005 0.000 0.300 57 H C 1.400 176.751 175.328 0.039 0.000 1.090 57 H CA 1.148 57.216 56.048 0.034 0.000 1.327 57 H CB 0.099 29.952 29.762 0.153 0.000 1.383 57 H HN 0.115 nan 8.280 nan 0.000 0.508 61 D N 3.910 124.284 120.400 -0.043 0.000 2.423 61 D HA 0.064 4.707 4.640 0.005 0.000 0.238 61 D C 1.032 177.319 176.300 -0.022 0.000 1.142 61 D CA 0.400 54.375 54.000 -0.043 0.000 0.884 61 D CB 1.137 41.920 40.800 -0.029 0.000 1.199 61 D HN 0.548 nan 8.370 nan 0.000 0.438 62 E N 0.414 120.607 120.200 -0.012 0.000 2.338 62 E HA -0.138 4.215 4.350 0.005 0.000 0.197 62 E C 1.703 178.311 176.600 0.013 0.000 1.007 62 E CA 0.691 57.103 56.400 0.019 0.000 0.849 62 E CB 0.055 29.785 29.700 0.050 0.000 0.774 62 E HN 0.538 nan 8.360 nan 0.000 0.506 63 S N 0.154 115.856 115.700 0.004 0.000 2.474 63 S HA -0.120 4.353 4.470 0.005 0.000 0.235 63 S C 1.709 176.308 174.600 -0.001 0.000 0.997 63 S CA 0.648 58.850 58.200 0.002 0.000 0.949 63 S CB 0.120 63.319 63.200 -0.001 0.000 0.766 63 S HN 0.141 nan 8.310 nan 0.000 0.517 64 Q N 0.115 119.912 119.800 -0.004 0.000 2.548 64 Q HA 0.416 4.759 4.340 0.005 0.000 0.230 64 Q C 0.040 176.036 176.000 -0.007 0.000 0.899 64 Q CA 0.556 56.355 55.803 -0.007 0.000 0.936 64 Q CB 0.474 29.205 28.738 -0.011 0.000 1.114 64 Q HN 0.448 nan 8.270 nan 0.000 0.606 65 V N 1.892 121.802 119.914 -0.006 0.000 2.588 65 V HA 0.323 4.446 4.120 0.005 0.000 0.304 65 V C -0.883 175.215 176.094 0.005 0.000 1.042 65 V CA -0.810 61.486 62.300 -0.008 0.000 0.877 65 V CB 2.035 33.849 31.823 -0.016 0.000 0.996 65 V HN 0.082 nan 8.190 nan 0.000 0.425 66 Q N 3.263 123.063 119.800 -0.000 0.000 2.325 66 Q HA 0.599 4.942 4.340 0.005 0.000 0.262 66 Q C -1.155 174.824 176.000 -0.036 0.000 0.968 66 Q CA -0.230 55.575 55.803 0.004 0.000 0.877 66 Q CB 1.841 30.582 28.738 0.004 0.000 1.253 66 Q HN 0.580 nan 8.270 nan 0.000 0.448 67 V N 6.095 125.969 119.914 -0.068 0.000 2.439 67 V HA 0.486 4.609 4.120 0.005 0.000 0.282 67 V C -0.032 175.920 176.094 -0.237 0.000 1.039 67 V CA -0.450 61.699 62.300 -0.252 0.000 0.913 67 V CB 1.145 32.669 31.823 -0.499 0.000 0.983 67 V HN 0.745 nan 8.190 nan 0.000 0.460 68 I N 3.349 123.811 120.570 -0.179 0.000 2.466 68 I HA 0.546 4.719 4.170 0.005 0.000 0.289 68 I C 0.731 176.885 176.117 0.063 0.000 1.026 68 I CA -0.400 60.923 61.300 0.039 0.000 1.078 68 I CB 1.955 40.055 38.000 0.166 0.000 1.249 68 I HN 0.707 nan 8.210 nan 0.000 0.429 69 G N 5.728 114.736 108.800 0.345 0.000 2.390 69 G HA2 0.524 4.487 3.960 0.005 0.000 0.270 69 G HA3 0.524 4.487 3.960 0.005 0.000 0.270 69 G C -1.150 173.978 174.900 0.380 0.000 1.211 69 G CA -0.235 45.164 45.100 0.498 0.000 0.842 69 G HN 0.436 nan 8.290 nan 0.000 0.519 70 L N 2.542 123.983 121.223 0.364 0.000 2.377 70 L HA 0.339 4.682 4.340 0.005 0.000 0.270 70 L C -0.129 176.721 176.870 -0.033 0.000 0.991 70 L CA -0.752 54.167 54.840 0.131 0.000 0.851 70 L CB 1.269 43.370 42.059 0.070 0.000 1.218 70 L HN 0.698 nan 8.230 nan 0.000 0.420 71 H N 3.761 122.624 119.070 -0.345 0.000 2.846 71 H HA 0.349 4.907 4.556 0.005 0.000 0.278 71 H C -0.855 174.264 175.328 -0.349 0.000 1.117 71 H CA -0.242 55.402 56.048 -0.674 0.000 1.406 71 H CB 0.761 30.170 29.762 -0.589 0.000 1.445 71 H HN 0.627 nan 8.280 nan 0.000 0.469 72 S N 5.612 121.059 115.700 -0.422 0.000 2.528 72 S HA 0.154 4.627 4.470 0.005 0.000 0.303 72 S C -0.113 174.284 174.600 -0.339 0.000 1.123 72 S CA -0.768 57.279 58.200 -0.256 0.000 1.138 72 S CB 0.900 64.067 63.200 -0.055 0.000 0.984 72 S HN 0.374 nan 8.310 nan 0.000 0.474 73 V N 5.219 124.864 119.914 -0.449 0.000 2.427 73 V HA 0.215 4.338 4.120 0.005 0.000 0.268 73 V C 0.492 176.408 176.094 -0.297 0.000 1.046 73 V CA -0.217 61.769 62.300 -0.523 0.000 0.970 73 V CB -0.417 31.079 31.823 -0.545 0.000 1.001 73 V HN 0.931 nan 8.190 nan 0.000 0.476 74 F N 1.901 121.664 119.950 -0.313 0.000 2.682 74 F HA 0.520 5.051 4.527 0.006 0.000 0.308 74 F C 0.505 176.174 175.800 -0.219 0.000 1.093 74 F CA -0.610 57.293 58.000 -0.162 0.000 1.244 74 F CB 0.173 39.128 39.000 -0.074 0.000 1.052 74 F HN 0.536 nan 8.300 nan 0.000 0.573 75 E N -1.008 118.717 120.200 -0.791 0.000 2.413 75 E HA 0.261 4.614 4.350 0.005 0.000 0.277 75 E C -0.804 175.439 176.600 -0.594 0.000 0.958 75 E CA -0.988 55.050 56.400 -0.603 0.000 0.779 75 E CB 0.608 29.997 29.700 -0.519 0.000 1.278 75 E HN 0.210 nan 8.360 nan 0.000 0.456 76 H N 1.413 120.344 119.070 -0.233 0.000 2.692 76 H HA -0.152 4.405 4.556 0.002 0.000 0.316 76 H C 0.450 175.676 175.328 -0.170 0.000 1.176 76 H CA 1.073 57.030 56.048 -0.152 0.000 1.142 76 H CB -1.850 27.820 29.762 -0.153 0.000 1.475 76 H HN 0.652 nan 8.280 nan 0.000 0.423 77 H N 0.932 119.983 119.070 -0.033 0.000 2.387 77 H HA -0.109 4.450 4.556 0.004 0.000 0.299 77 H C 1.712 177.029 175.328 -0.017 0.000 1.090 77 H CA 1.742 57.762 56.048 -0.047 0.000 1.332 77 H CB 0.276 30.003 29.762 -0.058 0.000 1.386 77 H HN 0.626 nan 8.280 nan 0.000 0.516 78 D N 1.422 121.896 120.400 0.123 0.000 2.144 78 D HA -0.076 4.567 4.640 0.005 0.000 0.199 78 D C 1.395 177.723 176.300 0.047 0.000 0.984 78 D CA 0.264 54.307 54.000 0.072 0.000 0.834 78 D CB -0.846 39.991 40.800 0.061 0.000 0.955 78 D HN 0.046 nan 8.370 nan 0.000 0.465 82 P HA 0.015 nan 4.420 nan 0.000 0.217 82 P C 1.421 178.740 177.300 0.031 0.000 1.150 82 P CA 1.079 64.202 63.100 0.038 0.000 0.832 82 P CB 0.134 31.855 31.700 0.035 0.000 0.787 83 E N 0.288 120.508 120.200 0.033 0.000 2.077 83 E HA -0.149 4.204 4.350 0.005 0.000 0.193 83 E C 1.943 178.565 176.600 0.038 0.000 0.989 83 E CA 1.632 58.053 56.400 0.034 0.000 0.800 83 E CB -1.136 28.583 29.700 0.032 0.000 0.746 83 E HN 0.065 nan 8.360 nan 0.000 0.452 84 A N 0.456 123.296 122.820 0.034 0.000 1.933 84 A HA -0.127 4.196 4.320 0.005 0.000 0.218 84 A C 2.229 179.839 177.584 0.044 0.000 1.175 84 A CA 1.486 53.547 52.037 0.040 0.000 0.628 84 A CB -0.804 18.213 19.000 0.028 0.000 0.814 84 A HN 0.387 nan 8.150 nan 0.000 0.444 85 L N -0.273 120.941 121.223 -0.016 0.000 2.083 85 L HA -0.143 4.200 4.340 0.005 0.000 0.209 85 L C 2.163 179.072 176.870 0.066 0.000 1.083 85 L CA 2.281 57.079 54.840 -0.070 0.000 0.752 85 L CB -0.428 41.493 42.059 -0.229 0.000 0.899 85 L HN 0.330 nan 8.230 nan 0.000 0.433 86 K N -1.183 119.252 120.400 0.058 0.000 2.057 86 K HA -0.118 4.205 4.320 0.005 0.000 0.207 86 K C 1.915 178.564 176.600 0.081 0.000 1.049 86 K CA 1.613 57.941 56.287 0.068 0.000 0.931 86 K CB -0.267 32.265 32.500 0.054 0.000 0.714 86 K HN 0.253 nan 8.250 nan 0.000 0.440 87 V N 0.896 120.866 119.914 0.092 0.000 2.407 87 V HA -0.231 3.892 4.120 0.005 0.000 0.248 87 V C 1.898 178.083 176.094 0.152 0.000 1.055 87 V CA 1.602 63.962 62.300 0.099 0.000 1.049 87 V CB -0.500 31.377 31.823 0.090 0.000 0.662 87 V HN 0.249 nan 8.190 nan 0.000 0.455 88 F N 0.604 120.575 119.950 0.035 0.000 2.134 88 F HA -0.172 4.358 4.527 0.005 0.000 0.299 88 F C 2.091 177.941 175.800 0.084 0.000 1.097 88 F CA 1.685 59.721 58.000 0.060 0.000 1.264 88 F CB -0.191 38.770 39.000 -0.065 0.000 1.001 88 F HN 0.053 nan 8.300 nan 0.000 0.479 89 I N 0.233 120.857 120.570 0.091 0.000 2.226 89 I HA -0.290 3.883 4.170 0.005 0.000 0.245 89 I C 2.114 178.190 176.117 -0.068 0.000 1.100 89 I CA 1.905 63.182 61.300 -0.038 0.000 1.374 89 I CB -0.550 37.463 38.000 0.023 0.000 1.057 89 I HN 0.167 nan 8.210 nan 0.000 0.413 90 D N 0.627 121.016 120.400 -0.018 0.000 2.097 90 D HA -0.234 4.409 4.640 0.005 0.000 0.197 90 D C 2.063 178.334 176.300 -0.049 0.000 0.984 90 D CA 1.223 55.208 54.000 -0.026 0.000 0.826 90 D CB 0.101 40.900 40.800 -0.002 0.000 0.973 90 D HN 0.086 nan 8.370 nan 0.000 0.460 91 E N -0.914 119.266 120.200 -0.033 0.000 2.077 91 E HA -0.107 4.246 4.350 0.005 0.000 0.193 91 E C 1.353 177.810 176.600 -0.238 0.000 0.989 91 E CA 0.939 57.283 56.400 -0.093 0.000 0.800 91 E CB -0.284 29.412 29.700 -0.007 0.000 0.746 91 E HN 0.362 nan 8.360 nan 0.000 0.452 92 F N -0.618 119.117 119.950 -0.359 0.000 2.765 92 F HA 0.281 4.811 4.527 0.005 0.000 0.302 92 F C 1.436 177.076 175.800 -0.265 0.000 1.111 92 F CA 0.569 58.344 58.000 -0.375 0.000 1.359 92 F CB 0.281 38.886 39.000 -0.658 0.000 1.097 92 F HN 0.111 nan 8.300 nan 0.000 0.577 93 G N 1.812 110.554 108.800 -0.096 0.000 2.323 93 G HA2 -0.332 3.631 3.960 0.005 0.000 0.292 93 G HA3 -0.332 3.631 3.960 0.005 0.000 0.292 93 G C 0.175 175.006 174.900 -0.115 0.000 1.040 93 G CA -0.142 44.904 45.100 -0.090 0.000 0.942 93 G HN 0.349 nan 8.290 nan 0.000 0.506 94 I N -0.187 120.268 120.570 -0.192 0.000 2.452 94 I HA 0.177 4.350 4.170 0.005 0.000 0.287 94 I C 1.332 177.230 176.117 -0.364 0.000 1.079 94 I CA -0.421 60.654 61.300 -0.376 0.000 1.387 94 I CB 1.025 38.700 38.000 -0.542 0.000 1.404 94 I HN -0.071 nan 8.210 nan 0.000 0.522 95 K N 6.173 126.371 120.400 -0.336 0.000 2.334 95 K HA 0.141 4.464 4.320 0.005 0.000 0.195 95 K C 0.153 176.563 176.600 -0.317 0.000 1.045 95 K CA 0.321 56.500 56.287 -0.180 0.000 1.004 95 K CB -0.147 32.408 32.500 0.091 0.000 0.837 95 K HN 0.522 nan 8.250 nan 0.000 0.510 96 F N 1.800 121.476 119.950 -0.457 0.000 2.406 96 F HA 0.449 4.979 4.527 0.005 0.000 0.327 96 F C -2.295 173.368 175.800 -0.229 0.000 1.153 96 F CA -3.115 54.561 58.000 -0.541 0.000 1.218 96 F CB -0.509 38.090 39.000 -0.669 0.000 1.215 96 F HN -0.245 nan 8.300 nan 0.000 0.570 97 P HA 0.166 nan 4.420 nan 0.000 0.271 97 P C -0.945 176.611 177.300 0.427 0.000 1.220 97 P CA -0.191 62.945 63.100 0.061 0.000 0.768 97 P CB 1.224 32.744 31.700 -0.300 0.000 0.848 98 V N 3.080 123.254 119.914 0.433 0.000 2.448 98 V HA 0.698 4.821 4.120 0.005 0.000 0.295 98 V C 0.219 176.471 176.094 0.263 0.000 1.025 98 V CA -0.705 61.821 62.300 0.376 0.000 0.859 98 V CB 1.535 33.514 31.823 0.259 0.000 0.988 98 V HN 0.654 nan 8.190 nan 0.000 0.431 99 A N 4.230 127.011 122.820 -0.065 0.000 2.337 99 A HA 0.884 5.207 4.320 0.005 0.000 0.331 99 A C -0.742 176.695 177.584 -0.244 0.000 1.137 99 A CA -0.623 51.101 52.037 -0.522 0.000 0.807 99 A CB 1.724 19.969 19.000 -1.258 0.000 1.250 99 A HN 0.640 nan 8.150 nan 0.000 0.468 100 V N 2.726 122.494 119.914 -0.242 0.000 2.383 100 V HA 0.176 4.299 4.120 0.005 0.000 0.275 100 V C 0.408 176.409 176.094 -0.154 0.000 1.036 100 V CA -0.533 61.693 62.300 -0.124 0.000 0.889 100 V CB 1.069 32.856 31.823 -0.060 0.000 0.985 100 V HN 1.020 nan 8.190 nan 0.000 0.459 104 R N 0.320 120.793 120.500 -0.045 0.000 2.494 104 R HA 0.634 4.977 4.340 0.005 0.000 0.305 104 R C 0.244 176.509 176.300 -0.059 0.000 0.959 104 R CA -0.568 55.504 56.100 -0.047 0.000 0.864 104 R CB 1.401 31.674 30.300 -0.045 0.000 1.159 104 R HN 0.707 nan 8.270 nan 0.000 0.446 105 E N 0.971 121.140 120.200 -0.052 0.000 2.480 105 E HA 0.272 4.625 4.350 0.005 0.000 0.258 105 E C 1.180 177.744 176.600 -0.061 0.000 0.984 105 E CA 0.349 56.716 56.400 -0.056 0.000 0.930 105 E CB -0.003 29.672 29.700 -0.043 0.000 0.936 105 E HN 0.864 nan 8.360 nan 0.000 0.466 106 G N 1.619 110.374 108.800 -0.076 0.000 2.179 106 G HA2 -0.204 3.760 3.960 0.005 0.000 0.260 106 G HA3 -0.204 3.760 3.960 0.005 0.000 0.260 106 G C 0.318 175.169 174.900 -0.082 0.000 0.977 106 G CA 0.531 45.587 45.100 -0.074 0.000 0.641 106 G HN 0.734 nan 8.290 nan 0.000 0.533 107 Q N -0.637 119.108 119.800 -0.091 0.000 2.337 107 Q HA 0.538 4.881 4.340 0.005 0.000 0.266 107 Q C 1.294 177.232 176.000 -0.104 0.000 1.023 107 Q CA -0.827 54.929 55.803 -0.078 0.000 0.829 107 Q CB 1.262 29.967 28.738 -0.054 0.000 1.306 107 Q HN 0.398 nan 8.270 nan 0.000 0.449 108 R N 0.789 121.255 120.500 -0.057 0.000 2.092 108 R HA 0.031 4.374 4.340 0.005 0.000 0.231 108 R C 0.484 176.883 176.300 0.165 0.000 1.119 108 R CA 0.812 56.937 56.100 0.043 0.000 0.970 108 R CB 0.115 30.504 30.300 0.149 0.000 0.864 108 R HN 0.407 nan 8.270 nan 0.000 0.440 109 I N 3.529 124.146 120.570 0.078 0.000 2.416 109 I HA 0.163 4.336 4.170 0.005 0.000 0.288 109 I C -1.982 174.152 176.117 0.029 0.000 1.051 109 I CA -3.639 57.698 61.300 0.062 0.000 1.375 109 I CB 0.283 38.273 38.000 -0.018 0.000 1.407 109 I HN -0.096 nan 8.210 nan 0.000 0.516 110 P HA 0.273 nan 4.420 nan 0.000 0.276 110 P C 0.596 177.882 177.300 -0.022 0.000 1.252 110 P CA -0.379 62.723 63.100 0.003 0.000 0.802 110 P CB 0.842 32.544 31.700 0.003 0.000 1.035 111 S N -0.224 115.454 115.700 -0.037 0.000 2.359 111 S HA -0.085 4.388 4.470 0.005 0.000 0.222 111 S C 1.043 175.601 174.600 -0.069 0.000 1.038 111 S CA 1.538 59.705 58.200 -0.055 0.000 1.051 111 S CB -1.045 62.123 63.200 -0.054 0.000 0.944 111 S HN 0.612 nan 8.310 nan 0.000 0.433 115 K N 0.137 120.434 120.400 -0.171 0.000 2.057 115 K HA -0.080 4.243 4.320 0.005 0.000 0.207 115 K C 0.917 177.327 176.600 -0.318 0.000 1.049 115 K CA 1.705 57.805 56.287 -0.312 0.000 0.931 115 K CB -0.003 32.187 32.500 -0.516 0.000 0.714 115 K HN 0.059 nan 8.250 nan 0.000 0.440 116 Y N 0.359 120.645 120.300 -0.023 0.000 2.524 116 Y HA 0.276 4.829 4.550 0.005 0.000 0.266 116 Y C -0.090 175.792 175.900 -0.031 0.000 1.180 116 Y CA -0.231 57.858 58.100 -0.019 0.000 1.244 116 Y CB 0.338 38.794 38.460 -0.007 0.000 1.125 116 Y HN 0.016 nan 8.280 nan 0.000 0.524 117 R N 0.214 120.746 120.500 0.053 0.000 3.422 117 R HA -0.192 4.152 4.340 0.005 0.000 0.267 117 R C -0.840 175.442 176.300 -0.030 0.000 1.074 117 R CA 0.188 56.284 56.100 -0.006 0.000 0.718 117 R CB -2.284 28.011 30.300 -0.009 0.000 1.157 117 R HN 0.297 nan 8.270 nan 0.000 0.440 118 L N 0.836 122.045 121.223 -0.022 0.000 2.453 118 L HA 0.004 4.347 4.340 0.005 0.000 0.272 118 L C 1.959 178.715 176.870 -0.191 0.000 1.182 118 L CA 0.060 54.867 54.840 -0.056 0.000 0.858 118 L CB 0.464 42.528 42.059 0.009 0.000 1.120 118 L HN 0.243 nan 8.230 nan 0.000 0.474 119 E N 2.342 122.361 120.200 -0.301 0.000 2.110 119 E HA 0.015 4.368 4.350 0.005 0.000 0.193 119 E C 0.939 177.172 176.600 -0.613 0.000 0.988 119 E CA 0.823 56.884 56.400 -0.566 0.000 0.804 119 E CB 0.093 29.217 29.700 -0.960 0.000 0.745 119 E HN 0.900 nan 8.360 nan 0.000 0.458 120 G N 0.308 108.887 108.800 -0.369 0.000 2.336 120 G HA2 0.173 4.136 3.960 0.005 0.000 0.286 120 G HA3 0.173 4.136 3.960 0.005 0.000 0.286 120 G C -1.208 173.947 174.900 0.426 0.000 1.269 120 G CA -0.292 44.784 45.100 -0.040 0.000 0.873 120 G HN 0.096 nan 8.290 nan 0.000 0.494 121 T N 0.010 114.880 114.554 0.527 0.000 2.856 121 T HA 0.818 5.171 4.350 0.005 0.000 0.283 121 T C -2.855 171.997 174.700 0.252 0.000 1.008 121 T CA -1.550 60.779 62.100 0.381 0.000 0.997 121 T CB 2.578 71.632 68.868 0.310 0.000 0.992 121 T HN 0.522 nan 8.240 nan 0.000 0.454 122 P HA 0.512 nan 4.420 nan 0.000 0.281 122 P C -0.833 176.537 177.300 0.117 0.000 1.249 122 P CA -0.496 62.679 63.100 0.124 0.000 0.810 122 P CB 1.110 32.860 31.700 0.083 0.000 1.008 123 S N 0.883 116.687 115.700 0.174 0.000 2.599 123 S HA 0.612 5.085 4.470 0.005 0.000 0.287 123 S C -0.492 174.171 174.600 0.105 0.000 1.105 123 S CA -0.675 57.621 58.200 0.161 0.000 0.899 123 S CB 1.375 64.702 63.200 0.210 0.000 1.100 123 S HN 0.462 nan 8.310 nan 0.000 0.482 124 I N 2.208 122.819 120.570 0.068 0.000 2.509 124 I HA 0.573 4.746 4.170 0.005 0.000 0.293 124 I C -1.705 174.417 176.117 0.009 0.000 1.020 124 I CA -1.150 60.171 61.300 0.034 0.000 1.088 124 I CB 1.026 39.035 38.000 0.015 0.000 1.267 124 I HN 0.590 nan 8.210 nan 0.000 0.430 125 I N 7.627 128.185 120.570 -0.020 0.000 2.436 125 I HA 0.384 4.557 4.170 0.005 0.000 0.289 125 I C -0.927 175.153 176.117 -0.062 0.000 1.010 125 I CA -0.547 60.715 61.300 -0.064 0.000 1.098 125 I CB 1.712 39.639 38.000 -0.121 0.000 1.266 125 I HN 0.309 nan 8.210 nan 0.000 0.434 126 L N 5.900 127.085 121.223 -0.063 0.000 2.322 126 L HA 0.861 5.205 4.340 0.005 0.000 0.281 126 L C -0.078 176.758 176.870 -0.058 0.000 1.014 126 L CA -0.571 54.236 54.840 -0.054 0.000 0.815 126 L CB 1.751 43.783 42.059 -0.045 0.000 1.247 126 L HN 0.688 nan 8.230 nan 0.000 0.421 127 A N 1.638 124.430 122.820 -0.048 0.000 2.401 127 A HA 0.674 4.997 4.320 0.005 0.000 0.310 127 A C -0.985 176.583 177.584 -0.026 0.000 1.075 127 A CA -0.697 51.316 52.037 -0.040 0.000 0.746 127 A CB 1.498 20.475 19.000 -0.037 0.000 1.277 127 A HN 0.786 nan 8.150 nan 0.000 0.425 128 D N 0.197 120.584 120.400 -0.021 0.000 2.447 128 D HA 0.230 4.873 4.640 0.005 0.000 0.265 128 D C 0.828 177.124 176.300 -0.008 0.000 1.250 128 D CA -0.458 53.533 54.000 -0.015 0.000 1.046 128 D CB 0.394 41.186 40.800 -0.013 0.000 1.095 128 D HN 0.428 nan 8.370 nan 0.000 0.555 129 R N -0.961 119.535 120.500 -0.006 0.000 2.189 129 R HA -0.036 4.307 4.340 0.005 0.000 0.223 129 R C 1.436 177.737 176.300 0.002 0.000 1.092 129 R CA 0.929 57.028 56.100 -0.002 0.000 0.989 129 R CB -0.158 30.140 30.300 -0.003 0.000 0.876 129 R HN 0.425 nan 8.270 nan 0.000 0.457 130 K N -0.723 119.678 120.400 0.002 0.000 2.404 130 K HA 0.101 4.425 4.320 0.005 0.000 0.194 130 K C 0.850 177.456 176.600 0.009 0.000 1.023 130 K CA 0.510 56.800 56.287 0.006 0.000 1.094 130 K CB 0.879 33.382 32.500 0.005 0.000 0.841 130 K HN 0.319 nan 8.250 nan 0.000 0.523 131 G N 2.010 110.814 108.800 0.007 0.000 2.157 131 G HA2 -0.292 3.671 3.960 0.005 0.000 0.248 131 G HA3 -0.292 3.671 3.960 0.005 0.000 0.248 131 G C -0.304 174.599 174.900 0.005 0.000 0.979 131 G CA -0.278 44.828 45.100 0.010 0.000 0.650 131 G HN 0.247 nan 8.290 nan 0.000 0.529 132 R N 0.140 120.640 120.500 -0.001 0.000 2.340 132 R HA 0.503 4.846 4.340 0.005 0.000 0.300 132 R C 0.792 177.078 176.300 -0.024 0.000 1.069 132 R CA -0.482 55.615 56.100 -0.005 0.000 0.984 132 R CB 0.881 31.180 30.300 -0.001 0.000 1.003 132 R HN 0.328 nan 8.270 nan 0.000 0.459 133 I N 4.243 124.789 120.570 -0.039 0.000 2.587 133 I HA -0.033 4.140 4.170 0.005 0.000 0.284 133 I C 1.324 177.412 176.117 -0.049 0.000 1.134 133 I CA 0.292 61.548 61.300 -0.074 0.000 1.410 133 I CB 0.514 38.433 38.000 -0.135 0.000 1.392 133 I HN 0.527 nan 8.210 nan 0.000 0.545 134 R N 3.913 124.385 120.500 -0.046 0.000 2.287 134 R HA 0.281 4.624 4.340 0.005 0.000 0.197 134 R C 0.141 176.422 176.300 -0.031 0.000 0.900 134 R CA 0.248 56.329 56.100 -0.032 0.000 1.052 134 R CB 0.514 30.797 30.300 -0.028 0.000 1.117 134 R HN 0.600 nan 8.270 nan 0.000 0.568 135 Q N 0.406 120.183 119.800 -0.040 0.000 2.377 135 Q HA 0.453 4.796 4.340 0.005 0.000 0.279 135 Q C -1.414 174.564 176.000 -0.037 0.000 1.049 135 Q CA -0.627 55.158 55.803 -0.030 0.000 0.825 135 Q CB 3.521 32.245 28.738 -0.025 0.000 1.401 135 Q HN -0.175 nan 8.270 nan 0.000 0.404 136 V N 1.823 121.726 119.914 -0.019 0.000 2.638 136 V HA 0.489 4.612 4.120 0.005 0.000 0.306 136 V C -0.848 175.264 176.094 0.030 0.000 1.052 136 V CA -0.621 61.676 62.300 -0.006 0.000 0.885 136 V CB 2.197 34.012 31.823 -0.013 0.000 0.999 136 V HN 0.694 nan 8.190 nan 0.000 0.424 137 Q N 2.524 122.356 119.800 0.053 0.000 2.315 137 Q HA 0.601 4.944 4.340 0.005 0.000 0.273 137 Q C -1.828 174.259 176.000 0.144 0.000 1.053 137 Q CA -0.569 55.284 55.803 0.084 0.000 0.817 137 Q CB 2.811 31.577 28.738 0.047 0.000 1.326 137 Q HN 0.674 nan 8.270 nan 0.000 0.423 138 F N 2.558 122.518 119.950 0.016 0.000 2.422 138 F HA 0.762 5.292 4.527 0.004 0.000 0.333 138 F C 0.651 176.469 175.800 0.030 0.000 1.095 138 F CA 1.014 59.028 58.000 0.023 0.000 1.038 138 F CB 1.021 40.028 39.000 0.011 0.000 1.156 138 F HN 0.710 nan 8.300 nan 0.000 0.483 139 G N 4.311 112.580 108.800 -0.884 0.000 2.632 139 G HA2 -0.243 3.720 3.960 0.005 0.000 0.224 139 G HA3 -0.243 3.720 3.960 0.005 0.000 0.224 139 G C -0.793 173.948 174.900 -0.264 0.000 1.341 139 G CA -0.347 44.342 45.100 -0.684 0.000 0.880 139 G HN 0.949 nan 8.290 nan 0.000 0.566 140 Q N -0.582 119.077 119.800 -0.236 0.000 2.289 140 Q HA 0.457 4.800 4.340 0.005 0.000 0.273 140 Q C 0.035 175.973 176.000 -0.104 0.000 1.029 140 Q CA -0.147 55.516 55.803 -0.234 0.000 0.896 140 Q CB 0.596 29.107 28.738 -0.378 0.000 1.182 140 Q HN 0.732 nan 8.270 nan 0.000 0.385 141 V N 4.558 124.505 119.914 0.057 0.000 2.459 141 V HA 0.177 4.300 4.120 0.005 0.000 0.295 141 V C 0.025 176.221 176.094 0.170 0.000 1.029 141 V CA -0.936 61.418 62.300 0.090 0.000 0.874 141 V CB 1.631 33.503 31.823 0.081 0.000 0.985 141 V HN 0.842 nan 8.190 nan 0.000 0.438 142 D N 2.743 123.205 120.400 0.104 0.000 2.443 142 D HA -0.023 4.620 4.640 0.005 0.000 0.239 142 D C 0.496 176.877 176.300 0.134 0.000 1.136 142 D CA -0.050 54.029 54.000 0.131 0.000 0.879 142 D CB 1.455 42.328 40.800 0.122 0.000 1.195 142 D HN 0.580 nan 8.370 nan 0.000 0.443 143 D N 2.595 123.082 120.400 0.145 0.000 2.144 143 D HA -0.183 4.460 4.640 0.005 0.000 0.199 143 D C 1.525 177.891 176.300 0.110 0.000 0.984 143 D CA 0.723 54.785 54.000 0.103 0.000 0.834 143 D CB -0.207 40.652 40.800 0.099 0.000 0.955 143 D HN 0.479 nan 8.370 nan 0.000 0.465 144 F N 1.209 121.173 119.950 0.023 0.000 2.134 144 F HA -0.190 4.340 4.527 0.005 0.000 0.299 144 F C 2.155 177.962 175.800 0.012 0.000 1.097 144 F CA 0.955 58.963 58.000 0.015 0.000 1.264 144 F CB -0.383 38.625 39.000 0.013 0.000 1.001 144 F HN -0.210 nan 8.300 nan 0.000 0.479 145 V N 0.339 120.207 119.914 -0.078 0.000 2.343 145 V HA -0.269 3.854 4.120 0.005 0.000 0.247 145 V C 2.379 178.376 176.094 -0.161 0.000 1.051 145 V CA 1.678 63.885 62.300 -0.156 0.000 1.036 145 V CB -0.844 30.979 31.823 -0.001 0.000 0.654 145 V HN 0.404 nan 8.190 nan 0.000 0.451 146 L N 1.373 122.546 121.223 -0.083 0.000 2.046 146 L HA -0.037 4.307 4.340 0.005 0.000 0.208 146 L C 2.356 179.162 176.870 -0.106 0.000 1.077 146 L CA 2.393 57.191 54.840 -0.070 0.000 0.747 146 L CB -1.416 40.626 42.059 -0.029 0.000 0.896 146 L HN 0.285 nan 8.230 nan 0.000 0.432 147 G N -0.796 107.923 108.800 -0.136 0.000 2.418 147 G HA2 -0.239 3.724 3.960 0.005 0.000 0.217 147 G HA3 -0.239 3.724 3.960 0.005 0.000 0.217 147 G C 1.693 176.478 174.900 -0.192 0.000 1.158 147 G CA 0.927 45.943 45.100 -0.140 0.000 0.771 147 G HN 0.412 nan 8.290 nan 0.000 0.545 148 L N -0.138 120.889 121.223 -0.328 0.000 2.046 148 L HA -0.029 4.314 4.340 0.005 0.000 0.208 148 L C 2.937 179.709 176.870 -0.164 0.000 1.077 148 L CA 0.696 55.359 54.840 -0.294 0.000 0.747 148 L CB -0.265 41.541 42.059 -0.421 0.000 0.896 148 L HN 0.219 nan 8.230 nan 0.000 0.432 149 L N -0.908 120.230 121.223 -0.141 0.000 2.017 149 L HA -0.256 4.087 4.340 0.005 0.000 0.208 149 L C 2.452 179.279 176.870 -0.071 0.000 1.073 149 L CA 1.259 56.046 54.840 -0.089 0.000 0.745 149 L CB -0.508 41.508 42.059 -0.072 0.000 0.894 149 L HN 0.250 nan 8.230 nan 0.000 0.432 150 L N -0.515 120.665 121.223 -0.072 0.000 2.056 150 L HA -0.111 4.232 4.340 0.005 0.000 0.207 150 L C 2.697 179.537 176.870 -0.051 0.000 1.078 150 L CA 1.340 56.147 54.840 -0.056 0.000 0.749 150 L CB -1.127 40.900 42.059 -0.053 0.000 0.901 150 L HN 0.323 nan 8.230 nan 0.000 0.433 151 G N -1.260 107.504 108.800 -0.060 0.000 2.418 151 G HA2 -0.289 3.674 3.960 0.005 0.000 0.217 151 G HA3 -0.289 3.674 3.960 0.005 0.000 0.217 151 G C 1.806 176.682 174.900 -0.041 0.000 1.158 151 G CA 1.003 46.075 45.100 -0.048 0.000 0.771 151 G HN 0.330 nan 8.290 nan 0.000 0.545 152 S N -0.032 115.639 115.700 -0.049 0.000 2.356 152 S HA -0.023 4.450 4.470 0.005 0.000 0.223 152 S C 2.449 177.031 174.600 -0.030 0.000 1.032 152 S CA 1.119 59.296 58.200 -0.038 0.000 1.005 152 S CB -0.283 62.890 63.200 -0.045 0.000 0.867 152 S HN 0.331 nan 8.310 nan 0.000 0.449 153 L N 0.871 122.074 121.223 -0.033 0.000 2.083 153 L HA -0.069 4.274 4.340 0.005 0.000 0.209 153 L C 2.355 179.212 176.870 -0.022 0.000 1.083 153 L CA 0.951 55.775 54.840 -0.026 0.000 0.752 153 L CB -0.468 41.573 42.059 -0.029 0.000 0.899 153 L HN 0.328 nan 8.230 nan 0.000 0.433 154 L N -0.600 120.608 121.223 -0.024 0.000 2.141 154 L HA -0.164 4.180 4.340 0.005 0.000 0.209 154 L C 2.557 179.418 176.870 -0.015 0.000 1.094 154 L CA 1.475 56.303 54.840 -0.019 0.000 0.763 154 L CB -0.349 41.698 42.059 -0.020 0.000 0.908 154 L HN 0.380 nan 8.230 nan 0.000 0.437 155 S N -2.432 113.259 115.700 -0.016 0.000 2.535 155 S HA 0.067 4.540 4.470 0.005 0.000 0.214 155 S C 0.655 175.249 174.600 -0.010 0.000 0.980 155 S CA -0.466 57.727 58.200 -0.012 0.000 0.907 155 S CB -0.139 63.054 63.200 -0.012 0.000 0.790 155 S HN 0.279 nan 8.310 nan 0.000 0.510 156 E N 3.384 123.577 120.200 -0.011 0.000 2.465 156 E HA 0.095 4.448 4.350 0.005 0.000 0.260 156 E C 0.579 177.175 176.600 -0.006 0.000 0.980 156 E CA 0.292 56.687 56.400 -0.009 0.000 0.927 156 E CB 0.557 30.251 29.700 -0.010 0.000 0.934 156 E HN 0.592 nan 8.360 nan 0.000 0.459 157 T N 0.000 114.551 114.554 -0.005 0.000 3.816 157 T HA 0.000 4.353 4.350 0.005 0.000 0.228 157 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 157 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 157 T HN 0.000 nan 8.240 nan 0.000 0.658