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 2jc2_1_D DATA FIRST_RESID 33 DATA SEQUENCE DPLYGYFAAV AGQDGQIDAD ELQRCLTQSG IAGGYKPFNL ETCRLMVSML DATA SEQUENCE DRDMSGTMGF NEFKELWAVL NGWRQHFISL DTDRSGTVDP QELQKALTTM DATA SEQUENCE GFRLSPQAVN SIAKRYSTNG KITFDDYIAC CVKLRALTDS FRRRDTAQQG DATA SEQUENCE VVNFPYDDFI QCVMSV 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.324 176.300 0.040 0.000 2.045 33 D CA 0.000 54.003 54.000 0.005 0.000 0.868 33 D CB 0.000 40.809 40.800 0.014 0.000 0.688 34 P HA 0.026 nan 4.420 nan 0.000 0.219 34 P C 1.597 178.922 177.300 0.042 0.000 1.150 34 P CA 0.234 63.349 63.100 0.025 0.000 0.814 34 P CB 0.523 32.262 31.700 0.065 0.000 0.787 35 L N -2.445 118.867 121.223 0.148 0.000 2.291 35 L HA -0.067 4.273 4.340 0.000 0.000 0.214 35 L C 2.289 179.293 176.870 0.224 0.000 1.120 35 L CA 1.222 56.217 54.840 0.258 0.000 0.799 35 L CB -1.505 40.675 42.059 0.202 0.000 0.925 35 L HN -0.039 nan 8.230 nan 0.000 0.446 36 Y N 0.253 120.577 120.300 0.039 0.000 2.274 36 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 36 Y C 2.316 178.258 175.900 0.070 0.000 1.145 36 Y CA 1.607 59.737 58.100 0.051 0.000 1.203 36 Y CB -0.299 38.156 38.460 -0.009 0.000 0.984 36 Y HN 0.175 nan 8.280 nan 0.000 0.533 37 G N -1.273 107.563 108.800 0.060 0.000 2.418 37 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 37 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 37 G C 1.323 176.161 174.900 -0.105 0.000 1.158 37 G CA 1.042 46.094 45.100 -0.081 0.000 0.771 37 G HN 0.556 nan 8.290 nan 0.000 0.545 38 Y N -0.935 119.402 120.300 0.062 0.000 2.242 38 Y HA 0.033 4.583 4.550 0.000 0.000 0.291 38 Y C 2.391 178.299 175.900 0.013 0.000 1.137 38 Y CA 0.726 58.846 58.100 0.034 0.000 1.181 38 Y CB -0.312 38.176 38.460 0.047 0.000 0.989 38 Y HN 0.207 nan 8.280 nan 0.000 0.527 39 F N 0.628 120.584 119.950 0.010 0.000 2.060 39 F HA -0.186 4.341 4.527 0.001 0.000 0.295 39 F C 2.407 178.098 175.800 -0.182 0.000 1.120 39 F CA 1.399 59.334 58.000 -0.109 0.000 1.205 39 F CB -0.590 38.288 39.000 -0.203 0.000 0.986 39 F HN -0.047 nan 8.300 nan 0.000 0.470 40 A N 0.264 123.024 122.820 -0.101 0.000 2.019 40 A HA -0.070 4.250 4.320 0.000 0.000 0.219 40 A C 2.266 179.776 177.584 -0.124 0.000 1.164 40 A CA 1.530 53.472 52.037 -0.158 0.000 0.644 40 A CB -1.506 17.393 19.000 -0.169 0.000 0.805 40 A HN 0.518 nan 8.150 nan 0.000 0.449 41 A N -0.423 122.347 122.820 -0.083 0.000 2.067 41 A HA 0.114 4.434 4.320 0.000 0.000 0.219 41 A C 1.985 179.520 177.584 -0.082 0.000 1.158 41 A CA 1.917 53.923 52.037 -0.051 0.000 0.661 41 A CB -0.572 18.430 19.000 0.002 0.000 0.801 41 A HN 1.185 nan 8.150 nan 0.000 0.452 42 V N -4.712 115.109 119.914 -0.155 0.000 3.612 42 V HA 0.618 4.738 4.120 0.000 0.000 0.268 42 V C 1.045 176.989 176.094 -0.250 0.000 1.365 42 V CA 0.034 62.230 62.300 -0.173 0.000 1.044 42 V CB -0.959 30.769 31.823 -0.158 0.000 0.820 42 V HN 0.513 nan 8.190 nan 0.000 0.444 43 A N 1.549 124.142 122.820 -0.379 0.000 2.498 43 A HA 0.625 4.945 4.320 0.000 0.000 0.239 43 A C 1.018 178.486 177.584 -0.193 0.000 1.068 43 A CA 0.671 52.462 52.037 -0.410 0.000 0.766 43 A CB -0.217 18.462 19.000 -0.534 0.000 1.003 43 A HN 0.816 nan 8.150 nan 0.000 0.497 44 G N 0.040 108.754 108.800 -0.143 0.000 2.489 44 G HA2 0.344 4.304 3.960 0.000 0.000 0.271 44 G HA3 0.344 4.304 3.960 0.000 0.000 0.271 44 G C 0.497 175.373 174.900 -0.040 0.000 1.427 44 G CA -0.087 44.968 45.100 -0.075 0.000 1.057 44 G HN 0.781 nan 8.290 nan 0.000 0.532 45 Q N -0.344 119.443 119.800 -0.021 0.000 2.378 45 Q HA -0.025 4.316 4.340 0.000 0.000 0.205 45 Q C 1.542 177.547 176.000 0.009 0.000 0.954 45 Q CA 1.106 56.907 55.803 -0.003 0.000 0.901 45 Q CB 0.166 28.902 28.738 -0.003 0.000 0.981 45 Q HN 0.693 nan 8.270 nan 0.000 0.483 46 D N -0.888 119.517 120.400 0.008 0.000 2.355 46 D HA 0.015 4.655 4.640 0.000 0.000 0.218 46 D C 1.112 177.440 176.300 0.047 0.000 1.004 46 D CA 0.809 54.823 54.000 0.023 0.000 0.880 46 D CB -0.119 40.692 40.800 0.018 0.000 0.911 46 D HN 0.224 nan 8.370 nan 0.000 0.528 47 G N -0.177 108.654 108.800 0.052 0.000 2.143 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 47 G C 0.001 175.014 174.900 0.188 0.000 0.991 47 G CA 0.289 45.457 45.100 0.114 0.000 0.689 47 G HN 0.484 nan 8.290 nan 0.000 0.522 48 Q N -0.930 118.927 119.800 0.096 0.000 2.552 48 Q HA 0.777 5.117 4.340 0.000 0.000 0.289 48 Q C 0.067 176.029 176.000 -0.063 0.000 1.097 48 Q CA -0.889 54.989 55.803 0.125 0.000 0.812 48 Q CB 2.280 31.077 28.738 0.098 0.000 1.460 48 Q HN 0.736 nan 8.270 nan 0.000 0.452 49 I N -1.693 118.848 120.570 -0.050 0.000 2.608 49 I HA 0.529 4.699 4.170 0.000 0.000 0.295 49 I C -0.718 175.372 176.117 -0.046 0.000 1.049 49 I CA -0.943 60.272 61.300 -0.142 0.000 1.063 49 I CB 1.839 39.680 38.000 -0.266 0.000 1.248 49 I HN 0.534 nan 8.210 nan 0.000 0.424 50 D N 4.872 125.238 120.400 -0.056 0.000 2.564 50 D HA 0.435 5.075 4.640 0.000 0.000 0.273 50 D C 1.099 177.382 176.300 -0.029 0.000 1.192 50 D CA -0.282 53.701 54.000 -0.029 0.000 1.080 50 D CB 1.259 42.044 40.800 -0.026 0.000 1.160 50 D HN 0.647 nan 8.370 nan 0.000 0.607 51 A N -0.053 122.755 122.820 -0.019 0.000 1.883 51 A HA -0.225 4.095 4.320 0.000 0.000 0.217 51 A C 1.773 179.342 177.584 -0.025 0.000 1.186 51 A CA 1.933 53.960 52.037 -0.017 0.000 0.624 51 A CB -0.823 18.170 19.000 -0.012 0.000 0.822 51 A HN 0.632 nan 8.150 nan 0.000 0.444 52 D N -0.592 119.791 120.400 -0.029 0.000 2.117 52 D HA -0.133 4.507 4.640 0.000 0.000 0.197 52 D C 1.948 178.222 176.300 -0.044 0.000 0.987 52 D CA 1.549 55.529 54.000 -0.032 0.000 0.829 52 D CB -0.210 40.572 40.800 -0.030 0.000 0.961 52 D HN 0.661 nan 8.370 nan 0.000 0.460 53 E N 0.026 120.190 120.200 -0.060 0.000 2.152 53 E HA -0.124 4.226 4.350 0.000 0.000 0.192 53 E C 2.050 178.599 176.600 -0.086 0.000 0.983 53 E CA 0.110 56.457 56.400 -0.088 0.000 0.818 53 E CB 0.045 29.667 29.700 -0.130 0.000 0.758 53 E HN 0.095 nan 8.360 nan 0.000 0.467 54 L N 1.254 122.440 121.223 -0.062 0.000 2.093 54 L HA -0.197 4.143 4.340 0.000 0.000 0.208 54 L C 2.342 179.191 176.870 -0.035 0.000 1.085 54 L CA 1.760 56.578 54.840 -0.036 0.000 0.755 54 L CB -0.337 41.715 42.059 -0.012 0.000 0.904 54 L HN 0.073 nan 8.230 nan 0.000 0.435 55 Q N -0.506 119.273 119.800 -0.036 0.000 2.077 55 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 55 Q C 2.350 178.324 176.000 -0.043 0.000 0.989 55 Q CA 2.207 57.989 55.803 -0.036 0.000 0.853 55 Q CB -0.047 28.672 28.738 -0.031 0.000 0.907 55 Q HN 0.489 nan 8.270 nan 0.000 0.418 56 R N -0.889 119.584 120.500 -0.044 0.000 2.148 56 R HA -0.065 4.275 4.340 0.000 0.000 0.223 56 R C 2.502 178.772 176.300 -0.050 0.000 1.088 56 R CA 1.010 57.084 56.100 -0.043 0.000 0.985 56 R CB -0.388 29.889 30.300 -0.039 0.000 0.880 56 R HN 0.333 nan 8.270 nan 0.000 0.451 57 C N 0.420 119.689 119.300 -0.051 0.000 2.466 57 C HA 0.060 4.520 4.460 0.000 0.000 0.278 57 C C 2.317 177.260 174.990 -0.078 0.000 1.288 57 C CA 0.536 59.530 59.018 -0.040 0.000 1.722 57 C CB -0.789 26.937 27.740 -0.024 0.000 2.017 57 C HN 0.449 nan 8.230 nan 0.000 0.488 58 L N 0.173 121.354 121.223 -0.070 0.000 2.109 58 L HA -0.087 4.253 4.340 0.000 0.000 0.207 58 L C 2.700 179.491 176.870 -0.131 0.000 1.086 58 L CA 1.858 56.644 54.840 -0.089 0.000 0.760 58 L CB -0.924 41.100 42.059 -0.058 0.000 0.910 58 L HN 0.363 nan 8.230 nan 0.000 0.437 59 T N -0.255 114.232 114.554 -0.112 0.000 2.674 59 T HA -0.261 4.089 4.350 0.000 0.000 0.265 59 T C 1.764 176.373 174.700 -0.153 0.000 1.039 59 T CA 1.779 63.813 62.100 -0.109 0.000 1.150 59 T CB -0.353 68.471 68.868 -0.073 0.000 0.864 59 T HN 0.521 nan 8.240 nan 0.000 0.427 60 Q N 0.984 120.671 119.800 -0.188 0.000 2.297 60 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 60 Q C 2.159 177.773 176.000 -0.644 0.000 0.962 60 Q CA 1.209 56.853 55.803 -0.265 0.000 0.879 60 Q CB -0.402 28.258 28.738 -0.131 0.000 0.947 60 Q HN 0.296 nan 8.270 nan 0.000 0.462 61 S N 0.035 115.315 115.700 -0.699 0.000 2.453 61 S HA 0.092 4.562 4.470 0.000 0.000 0.231 61 S C 1.320 175.707 174.600 -0.355 0.000 1.005 61 S CA 0.973 58.713 58.200 -0.767 0.000 0.949 61 S CB 0.087 63.051 63.200 -0.395 0.000 0.774 61 S HN 0.814 nan 8.310 nan 0.000 0.510 62 G N 0.609 109.264 108.800 -0.241 0.000 2.229 62 G HA2 -0.155 3.806 3.960 0.000 0.000 0.189 62 G HA3 -0.155 3.806 3.960 0.000 0.000 0.189 62 G C 0.056 174.891 174.900 -0.109 0.000 1.000 62 G CA -0.450 44.568 45.100 -0.136 0.000 0.663 62 G HN 0.450 nan 8.290 nan 0.000 0.493 63 I N 2.333 122.834 120.570 -0.115 0.000 2.287 63 I HA 0.594 4.764 4.170 0.000 0.000 0.290 63 I C 0.816 176.872 176.117 -0.101 0.000 1.069 63 I CA -0.344 60.899 61.300 -0.095 0.000 1.237 63 I CB 1.165 39.120 38.000 -0.075 0.000 1.418 63 I HN 0.275 nan 8.210 nan 0.000 0.481 64 A N 4.181 126.931 122.820 -0.117 0.000 2.293 64 A HA 0.628 4.949 4.320 0.000 0.000 0.302 64 A C 1.283 178.786 177.584 -0.135 0.000 1.119 64 A CA -0.181 51.778 52.037 -0.130 0.000 0.823 64 A CB 0.937 19.838 19.000 -0.165 0.000 1.097 64 A HN 0.827 nan 8.150 nan 0.000 0.491 65 G N -0.066 108.664 108.800 -0.118 0.000 2.511 65 G HA2 0.433 4.394 3.960 0.000 0.000 0.217 65 G HA3 0.433 4.394 3.960 0.000 0.000 0.217 65 G C 0.691 175.511 174.900 -0.133 0.000 1.133 65 G CA 1.096 46.135 45.100 -0.102 0.000 0.792 65 G HN 1.719 nan 8.290 nan 0.000 0.539 66 G N -1.808 106.874 108.800 -0.195 0.000 2.335 66 G HA2 0.406 4.367 3.960 0.000 0.000 0.291 66 G HA3 0.406 4.367 3.960 0.000 0.000 0.291 66 G C -1.799 172.894 174.900 -0.345 0.000 1.261 66 G CA -1.081 43.858 45.100 -0.269 0.000 0.871 66 G HN 0.018 nan 8.290 nan 0.000 0.491 67 Y N 1.086 121.366 120.300 -0.034 0.000 2.361 67 Y HA 0.565 5.115 4.550 0.000 0.000 0.332 67 Y C 0.840 176.714 175.900 -0.042 0.000 1.101 67 Y CA -0.521 57.550 58.100 -0.050 0.000 1.137 67 Y CB 1.910 40.339 38.460 -0.053 0.000 1.207 67 Y HN 0.596 nan 8.280 nan 0.000 0.463 68 K N 2.234 122.699 120.400 0.108 0.000 2.203 68 K HA 0.721 5.041 4.320 0.000 0.000 0.251 68 K C -2.901 173.701 176.600 0.004 0.000 0.944 68 K CA -1.933 54.382 56.287 0.047 0.000 0.829 68 K CB 1.107 33.620 32.500 0.022 0.000 1.125 68 K HN 0.279 nan 8.250 nan 0.000 0.430 69 P HA 0.100 nan 4.420 nan 0.000 0.273 69 P C -0.838 176.459 177.300 -0.004 0.000 1.250 69 P CA -0.371 62.743 63.100 0.022 0.000 0.793 69 P CB 0.237 31.993 31.700 0.093 0.000 1.011 70 F N 0.332 120.336 119.950 0.090 0.000 2.553 70 F HA -0.012 4.515 4.527 0.000 0.000 0.356 70 F C 1.792 177.627 175.800 0.058 0.000 1.142 70 F CA 0.203 58.246 58.000 0.072 0.000 1.322 70 F CB 0.008 39.044 39.000 0.061 0.000 1.126 70 F HN 0.286 nan 8.300 nan 0.000 0.599 71 N N 2.524 121.379 118.700 0.259 0.000 2.329 71 N HA -0.102 4.638 4.740 0.000 0.000 0.237 71 N C 1.036 176.631 175.510 0.142 0.000 1.258 71 N CA -0.523 52.623 53.050 0.160 0.000 0.866 71 N CB 0.504 39.069 38.487 0.131 0.000 1.102 71 N HN 0.585 nan 8.380 nan 0.000 0.440 72 L N 2.428 123.708 121.223 0.096 0.000 2.083 72 L HA -0.167 4.173 4.340 0.000 0.000 0.209 72 L C 2.261 179.165 176.870 0.057 0.000 1.083 72 L CA 1.824 56.708 54.840 0.073 0.000 0.752 72 L CB -1.334 40.757 42.059 0.053 0.000 0.899 72 L HN 0.730 nan 8.230 nan 0.000 0.433 73 E N -0.486 119.746 120.200 0.054 0.000 2.077 73 E HA -0.185 4.165 4.350 0.000 0.000 0.193 73 E C 1.907 178.529 176.600 0.037 0.000 0.989 73 E CA 2.143 58.567 56.400 0.041 0.000 0.800 73 E CB -0.126 29.599 29.700 0.042 0.000 0.746 73 E HN 0.418 nan 8.360 nan 0.000 0.452 74 T N -0.419 114.167 114.554 0.052 0.000 2.746 74 T HA -0.163 4.188 4.350 0.000 0.000 0.267 74 T C 2.074 176.744 174.700 -0.050 0.000 1.039 74 T CA 1.307 63.412 62.100 0.007 0.000 1.142 74 T CB -0.704 68.194 68.868 0.049 0.000 0.866 74 T HN 0.289 nan 8.240 nan 0.000 0.444 75 C N 1.274 120.570 119.300 -0.007 0.000 2.425 75 C HA 0.015 4.475 4.460 0.000 0.000 0.277 75 C C 2.903 177.891 174.990 -0.004 0.000 1.280 75 C CA 0.337 59.349 59.018 -0.011 0.000 1.744 75 C CB -0.991 26.776 27.740 0.047 0.000 1.989 75 C HN 0.527 nan 8.230 nan 0.000 0.491 76 R N 0.498 121.002 120.500 0.007 0.000 2.081 76 R HA -0.058 4.282 4.340 0.000 0.000 0.235 76 R C 2.068 178.365 176.300 -0.006 0.000 1.131 76 R CA 1.185 57.287 56.100 0.004 0.000 0.960 76 R CB -0.368 29.936 30.300 0.007 0.000 0.856 76 R HN 0.523 nan 8.270 nan 0.000 0.436 77 L N 0.053 121.270 121.223 -0.011 0.000 2.046 77 L HA -0.192 4.149 4.340 0.000 0.000 0.208 77 L C 2.500 179.358 176.870 -0.020 0.000 1.077 77 L CA 1.360 56.190 54.840 -0.016 0.000 0.747 77 L CB -0.324 41.724 42.059 -0.018 0.000 0.896 77 L HN 0.231 nan 8.230 nan 0.000 0.432 78 M N -1.034 118.545 119.600 -0.035 0.000 2.086 78 M HA -0.205 4.275 4.480 0.000 0.000 0.261 78 M C 2.334 178.631 176.300 -0.005 0.000 1.067 78 M CA 1.528 56.808 55.300 -0.033 0.000 1.116 78 M CB -0.466 32.093 32.600 -0.068 0.000 1.348 78 M HN 0.056 nan 8.290 nan 0.000 0.407 79 V N 0.344 120.260 119.914 0.003 0.000 2.287 79 V HA -0.281 3.839 4.120 0.000 0.000 0.248 79 V C 2.531 178.629 176.094 0.006 0.000 1.053 79 V CA 2.282 64.591 62.300 0.014 0.000 1.027 79 V CB -1.102 30.730 31.823 0.015 0.000 0.646 79 V HN 0.656 nan 8.190 nan 0.000 0.447 80 S N -0.738 114.961 115.700 -0.001 0.000 2.481 80 S HA -0.169 4.301 4.470 0.000 0.000 0.231 80 S C 1.936 176.533 174.600 -0.004 0.000 0.996 80 S CA 1.592 59.789 58.200 -0.006 0.000 0.942 80 S CB -0.515 62.677 63.200 -0.013 0.000 0.768 80 S HN 0.577 nan 8.310 nan 0.000 0.520 81 M N 0.135 119.734 119.600 -0.001 0.000 2.254 81 M HA 0.223 4.703 4.480 0.000 0.000 0.265 81 M C 1.285 177.587 176.300 0.004 0.000 1.066 81 M CA 1.365 56.667 55.300 0.004 0.000 1.123 81 M CB -0.009 32.600 32.600 0.014 0.000 1.388 81 M HN 0.375 nan 8.290 nan 0.000 0.425 82 L N -1.199 120.027 121.223 0.004 0.000 2.701 82 L HA 0.171 4.511 4.340 0.000 0.000 0.238 82 L C 0.138 177.013 176.870 0.008 0.000 1.106 82 L CA -0.348 54.495 54.840 0.004 0.000 0.898 82 L CB 0.300 42.363 42.059 0.005 0.000 1.188 82 L HN 0.025 nan 8.230 nan 0.000 0.508 83 D N 1.275 121.680 120.400 0.008 0.000 2.348 83 D HA 0.134 4.774 4.640 0.000 0.000 0.259 83 D C 1.288 177.591 176.300 0.005 0.000 1.296 83 D CA 0.257 54.263 54.000 0.009 0.000 0.931 83 D CB 1.031 41.836 40.800 0.007 0.000 1.067 83 D HN 0.107 nan 8.370 nan 0.000 0.503 84 R N 2.893 123.396 120.500 0.006 0.000 2.161 84 R HA -0.004 4.336 4.340 0.000 0.000 0.213 84 R C 1.585 177.887 176.300 0.003 0.000 1.055 84 R CA 1.237 57.339 56.100 0.003 0.000 0.996 84 R CB -0.767 29.535 30.300 0.004 0.000 0.901 84 R HN 0.417 nan 8.270 nan 0.000 0.456 85 D N -0.725 119.678 120.400 0.005 0.000 2.269 85 D HA 0.025 4.665 4.640 0.000 0.000 0.208 85 D C 0.210 176.511 176.300 0.002 0.000 0.963 85 D CA 0.885 54.888 54.000 0.005 0.000 0.864 85 D CB 0.114 40.919 40.800 0.008 0.000 0.936 85 D HN 0.219 nan 8.370 nan 0.000 0.505 86 M N -0.400 119.201 119.600 0.001 0.000 2.537 86 M HA -0.192 4.289 4.480 0.000 0.000 0.205 86 M C 0.849 177.148 176.300 -0.001 0.000 0.450 86 M CA 0.403 55.702 55.300 -0.002 0.000 0.553 86 M CB -1.934 30.664 32.600 -0.005 0.000 2.046 86 M HN 0.134 nan 8.290 nan 0.000 0.797 87 S N -2.558 113.143 115.700 0.001 0.000 2.540 87 S HA 0.551 5.021 4.470 0.000 0.000 0.218 87 S C 1.592 176.193 174.600 0.002 0.000 0.977 87 S CA 0.520 58.721 58.200 0.002 0.000 0.918 87 S CB 0.685 63.888 63.200 0.005 0.000 0.806 87 S HN 1.642 nan 8.310 nan 0.000 0.496 88 G N 1.406 110.207 108.800 0.002 0.000 2.153 88 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 88 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 88 G C 0.171 175.074 174.900 0.007 0.000 0.994 88 G CA 0.567 45.668 45.100 0.002 0.000 0.698 88 G HN 1.186 nan 8.290 nan 0.000 0.521 89 T N -2.864 111.696 114.554 0.010 0.000 2.864 89 T HA 0.791 5.141 4.350 0.000 0.000 0.289 89 T C -0.302 174.411 174.700 0.022 0.000 1.082 89 T CA -0.385 61.724 62.100 0.014 0.000 1.009 89 T CB 2.603 71.477 68.868 0.011 0.000 1.234 89 T HN 0.772 nan 8.240 nan 0.000 0.526 90 M N 1.081 120.699 119.600 0.030 0.000 2.327 90 M HA 0.600 5.081 4.480 0.000 0.000 0.298 90 M C -0.056 176.280 176.300 0.060 0.000 1.065 90 M CA -0.421 54.908 55.300 0.049 0.000 0.916 90 M CB 1.786 34.427 32.600 0.069 0.000 1.630 90 M HN 1.042 nan 8.290 nan 0.000 0.442 91 G N 1.685 110.528 108.800 0.073 0.000 2.588 91 G HA2 0.249 4.209 3.960 0.000 0.000 0.281 91 G HA3 0.249 4.209 3.960 0.000 0.000 0.281 91 G C -0.122 174.879 174.900 0.168 0.000 1.236 91 G CA -0.470 44.693 45.100 0.105 0.000 0.969 91 G HN 0.847 nan 8.290 nan 0.000 0.504 92 F N 0.515 120.501 119.950 0.060 0.000 2.146 92 F HA -0.087 4.440 4.527 0.000 0.000 0.298 92 F C 2.324 178.212 175.800 0.146 0.000 1.096 92 F CA 1.662 59.727 58.000 0.110 0.000 1.275 92 F CB -0.222 38.815 39.000 0.062 0.000 1.008 92 F HN 0.379 nan 8.300 nan 0.000 0.480 93 N N 0.796 119.444 118.700 -0.087 0.000 2.104 93 N HA -0.184 4.556 4.740 0.000 0.000 0.190 93 N C 1.670 177.077 175.510 -0.171 0.000 1.024 93 N CA 1.942 54.873 53.050 -0.198 0.000 0.853 93 N CB -0.403 38.062 38.487 -0.035 0.000 1.008 93 N HN 0.477 nan 8.380 nan 0.000 0.424 94 E N -0.601 119.566 120.200 -0.055 0.000 2.106 94 E HA -0.151 4.199 4.350 0.000 0.000 0.192 94 E C 1.466 178.061 176.600 -0.008 0.000 0.984 94 E CA 0.581 56.967 56.400 -0.024 0.000 0.806 94 E CB -0.204 29.509 29.700 0.021 0.000 0.750 94 E HN 0.339 nan 8.360 nan 0.000 0.458 95 F N 2.243 122.115 119.950 -0.131 0.000 2.134 95 F HA -0.151 4.376 4.527 0.000 0.000 0.299 95 F C 1.941 177.668 175.800 -0.123 0.000 1.097 95 F CA 1.483 59.428 58.000 -0.092 0.000 1.264 95 F CB 0.023 39.001 39.000 -0.037 0.000 1.001 95 F HN -0.230 nan 8.300 nan 0.000 0.479 96 K N 0.104 120.246 120.400 -0.430 0.000 2.032 96 K HA -0.262 4.058 4.320 0.000 0.000 0.209 96 K C 2.213 178.652 176.600 -0.268 0.000 1.048 96 K CA 1.917 57.930 56.287 -0.456 0.000 0.927 96 K CB -0.374 31.821 32.500 -0.509 0.000 0.712 96 K HN 0.409 nan 8.250 nan 0.000 0.441 97 E N 0.612 120.684 120.200 -0.213 0.000 2.110 97 E HA -0.205 4.145 4.350 0.000 0.000 0.193 97 E C 2.013 178.509 176.600 -0.173 0.000 0.988 97 E CA 0.750 57.056 56.400 -0.157 0.000 0.804 97 E CB 0.053 29.681 29.700 -0.120 0.000 0.745 97 E HN 0.103 nan 8.360 nan 0.000 0.458 98 L N -0.216 120.899 121.223 -0.180 0.000 2.027 98 L HA -0.114 4.227 4.340 0.000 0.000 0.206 98 L C 1.973 178.706 176.870 -0.228 0.000 1.074 98 L CA 1.823 56.546 54.840 -0.194 0.000 0.745 98 L CB -0.675 41.313 42.059 -0.119 0.000 0.898 98 L HN 0.309 nan 8.230 nan 0.000 0.433 99 W N 0.093 121.119 121.300 -0.457 0.000 2.358 99 W HA -0.212 4.448 4.660 0.000 0.000 0.303 99 W C 2.401 178.756 176.519 -0.273 0.000 1.208 99 W CA 2.520 59.623 57.345 -0.402 0.000 1.274 99 W CB -0.236 28.890 29.460 -0.556 0.000 1.138 99 W HN 0.281 nan 8.180 nan 0.000 0.515 100 A N -0.694 122.157 122.820 0.052 0.000 1.902 100 A HA -0.170 4.151 4.320 0.000 0.000 0.217 100 A C 1.950 179.396 177.584 -0.231 0.000 1.181 100 A CA 2.099 54.130 52.037 -0.011 0.000 0.623 100 A CB -1.142 17.845 19.000 -0.022 0.000 0.818 100 A HN 0.155 nan 8.150 nan 0.000 0.443 101 V N 0.017 119.717 119.914 -0.358 0.000 2.358 101 V HA -0.209 3.912 4.120 0.000 0.000 0.246 101 V C 2.547 178.180 176.094 -0.769 0.000 1.047 101 V CA 1.768 63.676 62.300 -0.654 0.000 1.035 101 V CB -0.664 30.706 31.823 -0.756 0.000 0.658 101 V HN 0.558 nan 8.190 nan 0.000 0.452 102 L N 0.343 121.258 121.223 -0.513 0.000 2.046 102 L HA -0.183 4.157 4.340 0.000 0.000 0.208 102 L C 2.543 179.296 176.870 -0.195 0.000 1.077 102 L CA 1.815 56.488 54.840 -0.279 0.000 0.747 102 L CB -0.748 41.156 42.059 -0.258 0.000 0.896 102 L HN 0.457 nan 8.230 nan 0.000 0.432 103 N N 0.507 118.955 118.700 -0.420 0.000 2.166 103 N HA -0.152 4.589 4.740 0.000 0.000 0.186 103 N C 1.791 177.228 175.510 -0.123 0.000 1.019 103 N CA 1.517 54.342 53.050 -0.375 0.000 0.856 103 N CB 0.021 38.139 38.487 -0.615 0.000 0.993 103 N HN 0.332 nan 8.380 nan 0.000 0.426 104 G N 0.171 108.885 108.800 -0.144 0.000 2.421 104 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 104 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 104 G C 1.172 176.178 174.900 0.176 0.000 1.171 104 G CA 0.367 45.441 45.100 -0.044 0.000 0.775 104 G HN 0.364 nan 8.290 nan 0.000 0.543 105 W N 0.733 122.100 121.300 0.112 0.000 2.388 105 W HA 0.132 4.792 4.660 0.000 0.000 0.294 105 W C 2.633 179.380 176.519 0.381 0.000 1.212 105 W CA 0.431 57.934 57.345 0.264 0.000 1.271 105 W CB -0.705 28.897 29.460 0.237 0.000 1.126 105 W HN 0.218 nan 8.180 nan 0.000 0.535 106 R N 0.699 121.508 120.500 0.515 0.000 2.081 106 R HA -0.178 4.162 4.340 0.000 0.000 0.235 106 R C 2.125 178.582 176.300 0.263 0.000 1.131 106 R CA 1.796 58.152 56.100 0.427 0.000 0.960 106 R CB -0.418 30.009 30.300 0.210 0.000 0.856 106 R HN 0.177 nan 8.270 nan 0.000 0.436 107 Q N -1.198 118.719 119.800 0.194 0.000 2.124 107 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 107 Q C 1.899 178.007 176.000 0.179 0.000 0.977 107 Q CA 1.854 57.740 55.803 0.139 0.000 0.850 107 Q CB -0.129 28.671 28.738 0.102 0.000 0.901 107 Q HN 0.515 nan 8.270 nan 0.000 0.429 108 H N -0.584 118.592 119.070 0.177 0.000 2.395 108 H HA -0.116 4.441 4.556 0.000 0.000 0.299 108 H C 1.555 176.936 175.328 0.090 0.000 1.070 108 H CA 1.386 57.524 56.048 0.149 0.000 1.356 108 H CB -0.086 29.814 29.762 0.230 0.000 1.401 108 H HN 0.212 nan 8.280 nan 0.000 0.524 109 F N 0.399 120.355 119.950 0.010 0.000 2.084 109 F HA -0.098 4.429 4.527 0.000 0.000 0.296 109 F C 2.164 177.873 175.800 -0.151 0.000 1.111 109 F CA 1.490 59.390 58.000 -0.166 0.000 1.224 109 F CB -0.340 38.632 39.000 -0.048 0.000 0.991 109 F HN 0.148 nan 8.300 nan 0.000 0.471 110 I N -0.895 119.765 120.570 0.151 0.000 2.335 110 I HA -0.334 3.837 4.170 0.000 0.000 0.251 110 I C 2.643 178.720 176.117 -0.066 0.000 1.129 110 I CA 1.478 62.800 61.300 0.036 0.000 1.402 110 I CB -0.689 37.323 38.000 0.020 0.000 1.069 110 I HN 0.165 nan 8.210 nan 0.000 0.424 111 S N 0.761 116.405 115.700 -0.095 0.000 2.399 111 S HA -0.084 4.386 4.470 0.000 0.000 0.231 111 S C 1.878 176.355 174.600 -0.204 0.000 1.022 111 S CA 1.290 59.410 58.200 -0.134 0.000 0.983 111 S CB -0.108 63.010 63.200 -0.137 0.000 0.803 111 S HN 0.370 nan 8.310 nan 0.000 0.480 112 L N 0.503 121.535 121.223 -0.319 0.000 2.477 112 L HA 0.250 4.590 4.340 0.000 0.000 0.220 112 L C 0.462 177.139 176.870 -0.322 0.000 1.106 112 L CA 0.025 54.657 54.840 -0.348 0.000 0.851 112 L CB -0.152 41.624 42.059 -0.473 0.000 0.994 112 L HN 0.121 nan 8.230 nan 0.000 0.462 113 D N 0.329 120.533 120.400 -0.326 0.000 2.367 113 D HA 0.004 4.644 4.640 0.000 0.000 0.255 113 D C 1.134 177.362 176.300 -0.120 0.000 1.300 113 D CA 0.239 54.104 54.000 -0.225 0.000 0.959 113 D CB 1.002 41.725 40.800 -0.129 0.000 1.064 113 D HN 0.021 nan 8.370 nan 0.000 0.509 114 T N 1.748 116.238 114.554 -0.105 0.000 2.777 114 T HA -0.153 4.197 4.350 0.000 0.000 0.266 114 T C 0.862 175.538 174.700 -0.040 0.000 1.040 114 T CA 1.183 63.243 62.100 -0.068 0.000 1.141 114 T CB 0.065 68.898 68.868 -0.058 0.000 0.868 114 T HN 0.562 nan 8.240 nan 0.000 0.444 115 D N -0.105 120.278 120.400 -0.029 0.000 2.623 115 D HA 0.111 4.751 4.640 0.000 0.000 0.252 115 D C 0.450 176.747 176.300 -0.006 0.000 1.294 115 D CA -0.379 53.615 54.000 -0.010 0.000 0.824 115 D CB -0.166 40.636 40.800 0.003 0.000 1.070 115 D HN 0.122 nan 8.370 nan 0.000 0.487 116 R N 1.413 121.908 120.500 -0.009 0.000 3.516 116 R HA -0.235 4.106 4.340 0.000 0.000 0.271 116 R C 0.690 176.997 176.300 0.013 0.000 1.098 116 R CA 0.811 56.912 56.100 0.003 0.000 0.732 116 R CB -2.017 28.281 30.300 -0.003 0.000 1.152 116 R HN 0.374 nan 8.270 nan 0.000 0.455 117 S N -1.898 113.816 115.700 0.022 0.000 2.428 117 S HA 0.063 4.533 4.470 0.000 0.000 0.230 117 S C 1.575 176.216 174.600 0.068 0.000 1.014 117 S CA 1.063 59.284 58.200 0.034 0.000 0.957 117 S CB 0.399 63.620 63.200 0.035 0.000 0.784 117 S HN 1.008 nan 8.310 nan 0.000 0.499 118 G N 0.968 109.844 108.800 0.127 0.000 2.175 118 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 118 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 118 G C 0.210 175.328 174.900 0.364 0.000 0.982 118 G CA 0.416 45.640 45.100 0.206 0.000 0.641 118 G HN 1.320 nan 8.290 nan 0.000 0.527 119 T N -2.067 112.651 114.554 0.272 0.000 2.907 119 T HA 0.858 5.208 4.350 0.000 0.000 0.292 119 T C -0.158 174.569 174.700 0.045 0.000 1.043 119 T CA -0.181 62.076 62.100 0.262 0.000 1.003 119 T CB 2.782 71.742 68.868 0.153 0.000 1.084 119 T HN 1.685 nan 8.240 nan 0.000 0.483 120 V N -0.995 118.908 119.914 -0.019 0.000 3.074 120 V HA 0.702 4.822 4.120 0.000 0.000 0.314 120 V C -0.426 175.644 176.094 -0.041 0.000 1.117 120 V CA -1.324 60.864 62.300 -0.188 0.000 1.014 120 V CB 1.787 33.311 31.823 -0.498 0.000 1.057 120 V HN 1.084 nan 8.190 nan 0.000 0.438 121 D N 1.316 121.684 120.400 -0.054 0.000 2.423 121 D HA 0.163 4.803 4.640 0.000 0.000 0.238 121 D C -2.086 174.229 176.300 0.025 0.000 1.142 121 D CA -1.367 52.629 54.000 -0.006 0.000 0.884 121 D CB 1.267 42.056 40.800 -0.018 0.000 1.199 121 D HN 0.343 nan 8.370 nan 0.000 0.438 122 P HA -0.155 nan 4.420 nan 0.000 0.218 122 P C 1.363 178.691 177.300 0.047 0.000 1.148 122 P CA 1.411 64.547 63.100 0.060 0.000 0.822 122 P CB 0.137 31.869 31.700 0.054 0.000 0.784 123 Q N -0.686 119.131 119.800 0.029 0.000 2.224 123 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 123 Q C 1.977 177.993 176.000 0.026 0.000 0.970 123 Q CA 1.084 56.900 55.803 0.021 0.000 0.865 123 Q CB -0.337 28.407 28.738 0.011 0.000 0.922 123 Q HN 0.246 nan 8.270 nan 0.000 0.445 124 E N 0.572 120.788 120.200 0.026 0.000 2.216 124 E HA -0.117 4.233 4.350 0.000 0.000 0.192 124 E C 1.537 178.203 176.600 0.109 0.000 0.988 124 E CA 0.308 56.730 56.400 0.037 0.000 0.834 124 E CB 0.048 29.730 29.700 -0.030 0.000 0.772 124 E HN 0.182 nan 8.360 nan 0.000 0.479 125 L N 0.512 121.808 121.223 0.122 0.000 2.156 125 L HA -0.091 4.250 4.340 0.000 0.000 0.208 125 L C 1.784 178.665 176.870 0.019 0.000 1.095 125 L CA 1.618 56.533 54.840 0.125 0.000 0.770 125 L CB -0.293 41.836 42.059 0.116 0.000 0.914 125 L HN 0.094 nan 8.230 nan 0.000 0.439 126 Q N -0.778 119.035 119.800 0.021 0.000 2.084 126 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 126 Q C 2.228 178.221 176.000 -0.011 0.000 0.978 126 Q CA 2.203 58.005 55.803 -0.001 0.000 0.844 126 Q CB -0.141 28.602 28.738 0.009 0.000 0.898 126 Q HN 0.357 nan 8.270 nan 0.000 0.426 127 K N 0.183 120.590 120.400 0.011 0.000 2.057 127 K HA -0.045 4.276 4.320 0.000 0.000 0.206 127 K C 2.180 178.772 176.600 -0.014 0.000 1.050 127 K CA 0.942 57.235 56.287 0.009 0.000 0.935 127 K CB -0.838 31.686 32.500 0.040 0.000 0.715 127 K HN 0.444 nan 8.250 nan 0.000 0.439 128 A N 0.849 123.668 122.820 -0.001 0.000 1.902 128 A HA -0.083 4.237 4.320 0.000 0.000 0.217 128 A C 2.188 179.661 177.584 -0.185 0.000 1.181 128 A CA 1.532 53.522 52.037 -0.078 0.000 0.623 128 A CB -0.528 18.448 19.000 -0.039 0.000 0.818 128 A HN 0.264 nan 8.150 nan 0.000 0.443 129 L N -0.127 120.991 121.223 -0.175 0.000 2.046 129 L HA -0.122 4.218 4.340 0.000 0.000 0.208 129 L C 2.737 179.512 176.870 -0.158 0.000 1.077 129 L CA 2.420 57.151 54.840 -0.182 0.000 0.747 129 L CB -1.483 40.499 42.059 -0.127 0.000 0.896 129 L HN 0.386 nan 8.230 nan 0.000 0.432 130 T N -1.487 113.004 114.554 -0.106 0.000 2.746 130 T HA -0.179 4.171 4.350 0.000 0.000 0.267 130 T C 1.733 176.363 174.700 -0.117 0.000 1.039 130 T CA 1.851 63.899 62.100 -0.087 0.000 1.142 130 T CB -0.419 68.420 68.868 -0.049 0.000 0.866 130 T HN 0.336 nan 8.240 nan 0.000 0.444 131 T N 2.004 116.484 114.554 -0.123 0.000 2.962 131 T HA 0.078 4.428 4.350 0.000 0.000 0.270 131 T C 1.906 176.490 174.700 -0.194 0.000 1.088 131 T CA 0.742 62.765 62.100 -0.128 0.000 1.127 131 T CB -0.324 68.479 68.868 -0.107 0.000 0.883 131 T HN 0.332 nan 8.240 nan 0.000 0.493 132 M N 0.363 119.783 119.600 -0.300 0.000 2.296 132 M HA 0.085 4.565 4.480 0.000 0.000 0.265 132 M C 1.805 177.745 176.300 -0.600 0.000 1.064 132 M CA 1.057 56.040 55.300 -0.529 0.000 1.109 132 M CB -0.233 31.878 32.600 -0.814 0.000 1.396 132 M HN 0.457 nan 8.290 nan 0.000 0.430 133 G N -0.008 108.568 108.800 -0.374 0.000 2.198 133 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 133 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 133 G C 0.311 175.159 174.900 -0.086 0.000 1.042 133 G CA -0.150 44.834 45.100 -0.193 0.000 0.791 133 G HN 0.548 nan 8.290 nan 0.000 0.502 134 F N 0.176 120.109 119.950 -0.028 0.000 2.780 134 F HA 0.200 4.727 4.527 0.000 0.000 0.299 134 F C 1.719 177.495 175.800 -0.040 0.000 1.146 134 F CA 0.092 58.073 58.000 -0.032 0.000 1.428 134 F CB 0.147 39.120 39.000 -0.046 0.000 1.115 134 F HN 0.219 nan 8.300 nan 0.000 0.583 135 R N 1.307 121.874 120.500 0.111 0.000 2.958 135 R HA -0.137 4.203 4.340 0.000 0.000 0.277 135 R C -1.319 175.003 176.300 0.036 0.000 0.940 135 R CA 0.005 56.137 56.100 0.053 0.000 0.664 135 R CB -2.192 28.137 30.300 0.048 0.000 1.551 135 R HN 0.285 nan 8.270 nan 0.000 0.455 136 L N 0.914 122.154 121.223 0.028 0.000 2.334 136 L HA 0.438 4.778 4.340 0.000 0.000 0.273 136 L C 1.065 177.937 176.870 0.003 0.000 1.013 136 L CA -0.783 54.063 54.840 0.011 0.000 0.816 136 L CB 2.031 44.100 42.059 0.018 0.000 1.278 136 L HN 0.401 nan 8.230 nan 0.000 0.431 137 S N 1.046 116.746 115.700 -0.001 0.000 2.579 137 S HA 0.212 4.683 4.470 0.000 0.000 0.275 137 S C -1.963 172.637 174.600 0.001 0.000 1.345 137 S CA -0.962 57.238 58.200 0.000 0.000 1.031 137 S CB 0.844 64.044 63.200 0.000 0.000 0.892 137 S HN 0.431 nan 8.310 nan 0.000 0.529 138 P HA -0.134 nan 4.420 nan 0.000 0.218 138 P C 1.605 178.908 177.300 0.005 0.000 1.148 138 P CA 0.954 64.055 63.100 0.002 0.000 0.822 138 P CB 0.035 31.736 31.700 0.003 0.000 0.784 139 Q N -0.730 119.073 119.800 0.005 0.000 2.230 139 Q HA -0.093 4.248 4.340 0.000 0.000 0.202 139 Q C 1.909 177.915 176.000 0.009 0.000 0.963 139 Q CA 1.533 57.340 55.803 0.007 0.000 0.866 139 Q CB -0.353 28.389 28.738 0.006 0.000 0.931 139 Q HN 0.140 nan 8.270 nan 0.000 0.452 140 A N -0.335 122.489 122.820 0.006 0.000 1.874 140 A HA -0.062 4.258 4.320 0.000 0.000 0.214 140 A C 2.246 179.837 177.584 0.012 0.000 1.189 140 A CA 1.045 53.087 52.037 0.007 0.000 0.615 140 A CB -0.569 18.431 19.000 0.000 0.000 0.830 140 A HN 0.215 nan 8.150 nan 0.000 0.443 141 V N 1.219 121.137 119.914 0.007 0.000 2.332 141 V HA -0.274 3.846 4.120 0.000 0.000 0.248 141 V C 2.265 178.368 176.094 0.013 0.000 1.055 141 V CA 2.321 64.624 62.300 0.005 0.000 1.038 141 V CB -1.008 30.812 31.823 -0.004 0.000 0.651 141 V HN 0.545 nan 8.190 nan 0.000 0.450 142 N N 0.526 119.236 118.700 0.016 0.000 2.216 142 N HA -0.109 4.631 4.740 0.000 0.000 0.183 142 N C 2.103 177.631 175.510 0.031 0.000 1.017 142 N CA 1.631 54.694 53.050 0.022 0.000 0.861 142 N CB -0.461 38.036 38.487 0.017 0.000 0.986 142 N HN 0.639 nan 8.380 nan 0.000 0.428 143 S N 0.247 115.964 115.700 0.028 0.000 2.402 143 S HA 0.006 4.477 4.470 0.000 0.000 0.229 143 S C 2.026 176.656 174.600 0.050 0.000 1.021 143 S CA 0.486 58.705 58.200 0.031 0.000 0.974 143 S CB -0.513 62.700 63.200 0.022 0.000 0.800 143 S HN 0.226 nan 8.310 nan 0.000 0.484 144 I N 2.308 122.914 120.570 0.061 0.000 2.202 144 I HA -0.121 4.049 4.170 0.000 0.000 0.242 144 I C 3.098 179.314 176.117 0.165 0.000 1.091 144 I CA 1.109 62.476 61.300 0.111 0.000 1.368 144 I CB -0.696 37.347 38.000 0.072 0.000 1.058 144 I HN 0.408 nan 8.210 nan 0.000 0.410 145 A N 0.869 123.750 122.820 0.101 0.000 1.908 145 A HA -0.270 4.051 4.320 0.000 0.000 0.218 145 A C 2.283 179.939 177.584 0.121 0.000 1.181 145 A CA 1.903 54.005 52.037 0.108 0.000 0.627 145 A CB -0.535 18.503 19.000 0.063 0.000 0.818 145 A HN 0.334 nan 8.150 nan 0.000 0.445 146 K N -0.910 119.538 120.400 0.080 0.000 2.063 146 K HA -0.167 4.153 4.320 0.000 0.000 0.208 146 K C 2.384 179.007 176.600 0.038 0.000 1.048 146 K CA 1.575 57.894 56.287 0.053 0.000 0.928 146 K CB -0.200 32.318 32.500 0.031 0.000 0.713 146 K HN 0.453 nan 8.250 nan 0.000 0.442 147 R N 0.125 120.639 120.500 0.023 0.000 2.096 147 R HA -0.126 4.214 4.340 0.000 0.000 0.235 147 R C 0.924 177.113 176.300 -0.184 0.000 1.127 147 R CA 1.420 57.460 56.100 -0.100 0.000 0.968 147 R CB 0.005 30.199 30.300 -0.175 0.000 0.861 147 R HN 0.268 nan 8.270 nan 0.000 0.440 148 Y N -0.148 120.159 120.300 0.013 0.000 2.537 148 Y HA 0.192 4.742 4.550 0.000 0.000 0.303 148 Y C 0.228 176.154 175.900 0.043 0.000 1.176 148 Y CA -0.105 58.009 58.100 0.023 0.000 1.273 148 Y CB 0.589 39.058 38.460 0.014 0.000 1.110 148 Y HN -0.106 nan 8.280 nan 0.000 0.518 149 S N 0.937 116.710 115.700 0.123 0.000 2.437 149 S HA 0.393 4.863 4.470 0.000 0.000 0.305 149 S C -0.060 174.580 174.600 0.068 0.000 1.109 149 S CA -0.640 57.621 58.200 0.102 0.000 1.099 149 S CB 0.273 63.521 63.200 0.080 0.000 1.004 149 S HN 0.299 nan 8.310 nan 0.000 0.475 150 T N 2.612 117.212 114.554 0.077 0.000 2.809 150 T HA 0.459 4.809 4.350 0.000 0.000 0.296 150 T C -0.092 174.640 174.700 0.054 0.000 1.015 150 T CA -0.878 61.257 62.100 0.058 0.000 0.954 150 T CB 0.154 69.061 68.868 0.064 0.000 0.950 150 T HN 0.759 nan 8.240 nan 0.000 0.450 151 N N 2.131 120.856 118.700 0.040 0.000 2.705 151 N HA -0.240 4.500 4.740 0.000 0.000 0.255 151 N C 1.130 176.664 175.510 0.041 0.000 1.008 151 N CA 0.941 54.013 53.050 0.037 0.000 0.742 151 N CB -1.244 37.265 38.487 0.036 0.000 0.906 151 N HN 1.487 nan 8.380 nan 0.000 0.541 152 G N -1.533 107.291 108.800 0.041 0.000 2.168 152 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 152 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 152 G C -0.065 174.864 174.900 0.049 0.000 0.997 152 G CA 1.000 46.125 45.100 0.041 0.000 0.708 152 G HN 0.520 nan 8.290 nan 0.000 0.520 153 K N -1.102 119.337 120.400 0.064 0.000 2.512 153 K HA 0.749 5.070 4.320 0.000 0.000 0.263 153 K C -0.184 176.485 176.600 0.114 0.000 0.966 153 K CA -0.256 56.078 56.287 0.079 0.000 0.851 153 K CB 2.075 34.620 32.500 0.075 0.000 1.395 153 K HN 1.218 nan 8.250 nan 0.000 0.440 154 I N -1.131 119.529 120.570 0.150 0.000 2.433 154 I HA 0.636 4.806 4.170 0.000 0.000 0.292 154 I C 0.467 176.756 176.117 0.287 0.000 1.001 154 I CA -0.343 61.085 61.300 0.213 0.000 1.119 154 I CB 2.020 40.166 38.000 0.243 0.000 1.289 154 I HN 0.762 nan 8.210 nan 0.000 0.438 155 T N 1.716 116.423 114.554 0.255 0.000 2.788 155 T HA 0.229 4.580 4.350 0.000 0.000 0.287 155 T C 0.693 175.535 174.700 0.237 0.000 1.007 155 T CA -0.165 62.088 62.100 0.255 0.000 1.005 155 T CB 0.882 69.849 68.868 0.166 0.000 1.012 155 T HN 0.703 nan 8.240 nan 0.000 0.530 156 F N 0.518 120.381 119.950 -0.146 0.000 2.171 156 F HA -0.049 4.478 4.527 0.000 0.000 0.300 156 F C 2.134 177.870 175.800 -0.106 0.000 1.090 156 F CA 1.900 59.551 58.000 -0.583 0.000 1.293 156 F CB -0.285 38.251 39.000 -0.773 0.000 1.013 156 F HN 0.815 nan 8.300 nan 0.000 0.486 157 D N 0.008 120.393 120.400 -0.024 0.000 2.117 157 D HA -0.206 4.434 4.640 0.000 0.000 0.197 157 D C 1.783 178.117 176.300 0.055 0.000 0.987 157 D CA 1.777 55.812 54.000 0.058 0.000 0.829 157 D CB -0.189 40.690 40.800 0.133 0.000 0.961 157 D HN 0.231 nan 8.370 nan 0.000 0.460 158 D N -0.998 119.467 120.400 0.108 0.000 2.149 158 D HA -0.159 4.482 4.640 0.000 0.000 0.201 158 D C 1.684 177.970 176.300 -0.024 0.000 0.972 158 D CA 0.565 54.670 54.000 0.176 0.000 0.835 158 D CB -0.472 40.515 40.800 0.312 0.000 0.966 158 D HN 0.361 nan 8.370 nan 0.000 0.476 159 Y N 1.215 121.443 120.300 -0.120 0.000 2.081 159 Y HA -0.275 4.275 4.550 0.000 0.000 0.280 159 Y C 2.165 177.846 175.900 -0.365 0.000 1.163 159 Y CA 1.467 59.457 58.100 -0.183 0.000 1.135 159 Y CB -0.265 38.210 38.460 0.025 0.000 0.970 159 Y HN -0.156 nan 8.280 nan 0.000 0.498 160 I N 0.549 120.945 120.570 -0.289 0.000 2.179 160 I HA -0.274 3.896 4.170 0.000 0.000 0.242 160 I C 2.691 178.602 176.117 -0.343 0.000 1.088 160 I CA 1.626 62.713 61.300 -0.356 0.000 1.357 160 I CB -1.261 36.569 38.000 -0.284 0.000 1.051 160 I HN 0.352 nan 8.210 nan 0.000 0.409 161 A N -0.678 122.000 122.820 -0.237 0.000 1.892 161 A HA -0.339 3.981 4.320 0.000 0.000 0.218 161 A C 2.581 179.970 177.584 -0.325 0.000 1.188 161 A CA 2.174 54.113 52.037 -0.163 0.000 0.631 161 A CB -1.619 17.406 19.000 0.043 0.000 0.822 161 A HN 0.620 nan 8.150 nan 0.000 0.447 162 C N -1.094 117.776 119.300 -0.716 0.000 2.432 162 C HA -0.160 4.300 4.460 0.000 0.000 0.277 162 C C 2.920 177.565 174.990 -0.574 0.000 1.249 162 C CA 1.193 59.621 59.018 -0.984 0.000 1.725 162 C CB -1.781 25.129 27.740 -1.384 0.000 2.028 162 C HN 0.687 nan 8.230 nan 0.000 0.477 163 C N 0.130 119.031 119.300 -0.666 0.000 2.432 163 C HA -0.055 4.405 4.460 0.000 0.000 0.277 163 C C 2.709 177.492 174.990 -0.345 0.000 1.249 163 C CA 1.459 60.062 59.018 -0.692 0.000 1.725 163 C CB -1.287 25.618 27.740 -1.390 0.000 2.028 163 C HN 0.585 nan 8.230 nan 0.000 0.477 164 V N 1.063 120.839 119.914 -0.230 0.000 2.295 164 V HA -0.244 3.876 4.120 0.000 0.000 0.246 164 V C 2.494 178.572 176.094 -0.027 0.000 1.049 164 V CA 2.199 64.495 62.300 -0.005 0.000 1.024 164 V CB -0.686 31.137 31.823 0.001 0.000 0.648 164 V HN 0.569 nan 8.190 nan 0.000 0.447 165 K N -0.299 120.055 120.400 -0.076 0.000 2.026 165 K HA -0.208 4.112 4.320 0.000 0.000 0.208 165 K C 2.165 178.738 176.600 -0.045 0.000 1.048 165 K CA 1.612 57.873 56.287 -0.043 0.000 0.929 165 K CB -0.280 32.215 32.500 -0.010 0.000 0.713 165 K HN 0.311 nan 8.250 nan 0.000 0.439 166 L N 1.635 122.821 121.223 -0.061 0.000 2.042 166 L HA -0.195 4.146 4.340 0.000 0.000 0.210 166 L C 2.407 179.236 176.870 -0.068 0.000 1.076 166 L CA 1.773 56.593 54.840 -0.032 0.000 0.749 166 L CB -0.479 41.593 42.059 0.021 0.000 0.893 166 L HN 0.149 nan 8.230 nan 0.000 0.432 167 R N -0.953 119.567 120.500 0.033 0.000 2.066 167 R HA -0.100 4.240 4.340 0.000 0.000 0.232 167 R C 2.189 178.437 176.300 -0.088 0.000 1.131 167 R CA 1.306 57.412 56.100 0.010 0.000 0.955 167 R CB -0.386 30.052 30.300 0.230 0.000 0.851 167 R HN 0.505 nan 8.270 nan 0.000 0.432 168 A N 0.627 123.426 122.820 -0.035 0.000 1.930 168 A HA -0.093 4.227 4.320 0.000 0.000 0.217 168 A C 2.114 179.669 177.584 -0.048 0.000 1.175 168 A CA 1.013 53.031 52.037 -0.033 0.000 0.627 168 A CB -0.398 18.592 19.000 -0.016 0.000 0.815 168 A HN 0.327 nan 8.150 nan 0.000 0.443 169 L N -0.971 120.213 121.223 -0.064 0.000 2.109 169 L HA -0.115 4.226 4.340 0.000 0.000 0.207 169 L C 2.754 179.596 176.870 -0.047 0.000 1.086 169 L CA 1.600 56.414 54.840 -0.043 0.000 0.760 169 L CB -0.641 41.391 42.059 -0.046 0.000 0.910 169 L HN 0.325 nan 8.230 nan 0.000 0.437 170 T N -0.909 113.527 114.554 -0.195 0.000 2.746 170 T HA -0.173 4.178 4.350 0.000 0.000 0.267 170 T C 1.399 176.022 174.700 -0.129 0.000 1.039 170 T CA 1.465 63.390 62.100 -0.291 0.000 1.142 170 T CB -0.219 68.142 68.868 -0.845 0.000 0.866 170 T HN 0.300 nan 8.240 nan 0.000 0.444 171 D N 0.974 121.297 120.400 -0.127 0.000 2.117 171 D HA -0.029 4.611 4.640 0.000 0.000 0.197 171 D C 2.435 178.742 176.300 0.012 0.000 0.987 171 D CA 0.869 54.843 54.000 -0.043 0.000 0.829 171 D CB -0.425 40.355 40.800 -0.035 0.000 0.961 171 D HN 0.230 nan 8.370 nan 0.000 0.460 172 S N -0.088 115.631 115.700 0.032 0.000 2.368 172 S HA -0.127 4.343 4.470 0.000 0.000 0.225 172 S C 1.673 176.342 174.600 0.116 0.000 1.030 172 S CA 0.430 58.669 58.200 0.064 0.000 0.999 172 S CB -0.304 62.937 63.200 0.068 0.000 0.844 172 S HN 0.265 nan 8.310 nan 0.000 0.459 173 F N 2.212 122.172 119.950 0.016 0.000 2.146 173 F HA -0.041 4.487 4.527 0.000 0.000 0.298 173 F C 2.279 178.066 175.800 -0.022 0.000 1.096 173 F CA 1.286 59.308 58.000 0.037 0.000 1.275 173 F CB -0.063 38.958 39.000 0.034 0.000 1.008 173 F HN 0.007 nan 8.300 nan 0.000 0.480 174 R N -0.202 120.392 120.500 0.156 0.000 2.115 174 R HA -0.054 4.287 4.340 0.000 0.000 0.226 174 R C 2.327 178.604 176.300 -0.040 0.000 1.100 174 R CA 1.096 57.232 56.100 0.061 0.000 0.980 174 R CB -0.281 30.061 30.300 0.070 0.000 0.875 174 R HN 0.244 nan 8.270 nan 0.000 0.445 175 R N 0.083 120.560 120.500 -0.039 0.000 2.120 175 R HA -0.110 4.230 4.340 0.000 0.000 0.234 175 R C 2.113 178.347 176.300 -0.109 0.000 1.123 175 R CA 1.365 57.431 56.100 -0.055 0.000 0.975 175 R CB -0.070 30.211 30.300 -0.032 0.000 0.866 175 R HN 0.148 nan 8.270 nan 0.000 0.446 176 R N -0.055 120.334 120.500 -0.185 0.000 2.140 176 R HA -0.034 4.306 4.340 0.000 0.000 0.213 176 R C 0.463 176.566 176.300 -0.330 0.000 1.059 176 R CA 0.505 56.435 56.100 -0.283 0.000 1.000 176 R CB 0.091 30.140 30.300 -0.418 0.000 0.910 176 R HN -0.016 nan 8.270 nan 0.000 0.455 177 D N 0.504 120.685 120.400 -0.364 0.000 2.600 177 D HA -0.002 4.638 4.640 0.000 0.000 0.226 177 D C 0.184 176.398 176.300 -0.144 0.000 1.119 177 D CA 0.257 54.080 54.000 -0.295 0.000 1.051 177 D CB 0.453 41.080 40.800 -0.289 0.000 1.106 177 D HN 0.080 nan 8.370 nan 0.000 0.491 178 T N -0.141 114.334 114.554 -0.131 0.000 2.915 178 T HA -0.053 4.297 4.350 0.000 0.000 0.269 178 T C 1.724 176.391 174.700 -0.055 0.000 1.071 178 T CA 0.901 62.953 62.100 -0.080 0.000 1.132 178 T CB 0.141 68.964 68.868 -0.076 0.000 0.878 178 T HN 0.371 nan 8.240 nan 0.000 0.479 179 A N 0.639 123.424 122.820 -0.059 0.000 2.251 179 A HA 0.189 4.510 4.320 0.000 0.000 0.209 179 A C 0.838 178.411 177.584 -0.017 0.000 1.187 179 A CA -0.046 51.969 52.037 -0.036 0.000 0.823 179 A CB -0.351 18.627 19.000 -0.038 0.000 0.846 179 A HN 0.507 nan 8.150 nan 0.000 0.486 180 Q N -1.297 118.494 119.800 -0.015 0.000 2.460 180 Q HA -0.265 4.075 4.340 0.000 0.000 0.311 180 Q C 0.607 176.627 176.000 0.033 0.000 1.396 180 Q CA 0.936 56.750 55.803 0.018 0.000 0.838 180 Q CB -1.686 27.065 28.738 0.021 0.000 1.140 180 Q HN 0.855 nan 8.270 nan 0.000 0.415 181 Q N -0.684 119.136 119.800 0.033 0.000 2.391 181 Q HA 0.145 4.485 4.340 0.000 0.000 0.211 181 Q C 1.386 177.442 176.000 0.093 0.000 0.908 181 Q CA 0.896 56.725 55.803 0.043 0.000 0.920 181 Q CB 0.470 29.216 28.738 0.014 0.000 1.056 181 Q HN 0.711 nan 8.270 nan 0.000 0.523 182 G N 0.238 109.141 108.800 0.171 0.000 2.159 182 G HA2 -0.218 3.743 3.960 0.000 0.000 0.256 182 G HA3 -0.218 3.743 3.960 0.000 0.000 0.256 182 G C -0.247 174.883 174.900 0.383 0.000 0.977 182 G CA 0.395 45.663 45.100 0.279 0.000 0.652 182 G HN 0.246 nan 8.290 nan 0.000 0.531 183 V N -0.220 119.854 119.914 0.268 0.000 2.760 183 V HA 0.732 4.852 4.120 0.000 0.000 0.309 183 V C -0.159 175.911 176.094 -0.040 0.000 1.077 183 V CA -0.891 61.536 62.300 0.211 0.000 0.910 183 V CB 2.286 34.169 31.823 0.100 0.000 1.008 183 V HN 0.322 nan 8.190 nan 0.000 0.424 184 V N 2.983 122.828 119.914 -0.115 0.000 2.531 184 V HA 0.399 4.519 4.120 0.000 0.000 0.301 184 V C -0.122 175.800 176.094 -0.287 0.000 1.034 184 V CA -0.842 61.196 62.300 -0.437 0.000 0.865 184 V CB 2.017 33.249 31.823 -0.986 0.000 0.995 184 V HN 0.944 nan 8.190 nan 0.000 0.424 185 N N 3.814 122.342 118.700 -0.286 0.000 2.399 185 N HA 0.256 4.996 4.740 0.000 0.000 0.259 185 N C -1.160 174.226 175.510 -0.207 0.000 1.160 185 N CA 0.257 53.210 53.050 -0.161 0.000 0.946 185 N CB 0.062 38.478 38.487 -0.117 0.000 1.156 185 N HN 0.526 nan 8.380 nan 0.000 0.489 186 F N 4.351 124.304 119.950 0.005 0.000 2.347 186 F HA 0.399 4.927 4.527 0.000 0.000 0.366 186 F C -1.539 174.289 175.800 0.046 0.000 1.107 186 F CA -2.027 55.998 58.000 0.042 0.000 1.058 186 F CB 1.296 40.346 39.000 0.084 0.000 1.236 186 F HN 0.419 nan 8.300 nan 0.000 0.456 187 P HA 0.017 nan 4.420 nan 0.000 0.275 187 P C 0.364 177.823 177.300 0.266 0.000 1.228 187 P CA -0.239 62.989 63.100 0.212 0.000 0.786 187 P CB 0.659 32.448 31.700 0.147 0.000 0.927 188 Y N 2.333 122.703 120.300 0.117 0.000 2.069 188 Y HA -0.336 4.215 4.550 0.000 0.000 0.278 188 Y C 1.624 177.621 175.900 0.162 0.000 1.175 188 Y CA 2.380 60.550 58.100 0.117 0.000 1.134 188 Y CB -0.805 37.693 38.460 0.063 0.000 0.965 188 Y HN 0.416 nan 8.280 nan 0.000 0.498 189 D N -0.629 119.768 120.400 -0.005 0.000 2.144 189 D HA -0.159 4.481 4.640 0.000 0.000 0.200 189 D C 1.831 178.094 176.300 -0.062 0.000 0.978 189 D CA 1.603 55.537 54.000 -0.110 0.000 0.833 189 D CB -0.282 40.533 40.800 0.025 0.000 0.961 189 D HN 0.466 nan 8.370 nan 0.000 0.470 190 D N -0.755 119.684 120.400 0.065 0.000 2.144 190 D HA -0.188 4.452 4.640 0.000 0.000 0.199 190 D C 1.673 178.062 176.300 0.148 0.000 0.984 190 D CA 0.674 54.755 54.000 0.134 0.000 0.834 190 D CB -0.193 40.739 40.800 0.219 0.000 0.955 190 D HN 0.234 nan 8.370 nan 0.000 0.465 191 F N 0.530 120.441 119.950 -0.065 0.000 2.102 191 F HA -0.138 4.390 4.527 0.000 0.000 0.298 191 F C 2.053 177.643 175.800 -0.350 0.000 1.105 191 F CA 1.088 58.830 58.000 -0.430 0.000 1.239 191 F CB -0.093 38.608 39.000 -0.499 0.000 0.991 191 F HN -0.078 nan 8.300 nan 0.000 0.474 192 I N 0.812 121.155 120.570 -0.379 0.000 2.163 192 I HA -0.326 3.844 4.170 0.000 0.000 0.243 192 I C 2.456 178.382 176.117 -0.318 0.000 1.085 192 I CA 1.570 62.616 61.300 -0.424 0.000 1.347 192 I CB -1.632 36.107 38.000 -0.436 0.000 1.044 192 I HN 0.380 nan 8.210 nan 0.000 0.408 193 Q N -0.319 119.353 119.800 -0.213 0.000 2.096 193 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 193 Q C 2.673 178.590 176.000 -0.140 0.000 0.982 193 Q CA 2.390 58.114 55.803 -0.133 0.000 0.850 193 Q CB -0.144 28.554 28.738 -0.066 0.000 0.901 193 Q HN 0.631 nan 8.270 nan 0.000 0.422 194 C N -0.924 118.280 119.300 -0.161 0.000 2.462 194 C HA -0.070 4.390 4.460 0.000 0.000 0.278 194 C C 2.491 177.346 174.990 -0.225 0.000 1.253 194 C CA 1.034 59.970 59.018 -0.135 0.000 1.713 194 C CB -0.846 26.867 27.740 -0.044 0.000 2.049 194 C HN 0.458 nan 8.230 nan 0.000 0.477 195 V N 1.422 121.081 119.914 -0.424 0.000 2.488 195 V HA -0.132 3.989 4.120 0.000 0.000 0.246 195 V C 2.535 178.475 176.094 -0.257 0.000 1.046 195 V CA 1.640 63.697 62.300 -0.405 0.000 1.053 195 V CB -0.666 30.747 31.823 -0.682 0.000 0.679 195 V HN 0.492 nan 8.190 nan 0.000 0.458 196 M N -0.173 119.280 119.600 -0.244 0.000 2.394 196 M HA -0.033 4.447 4.480 0.000 0.000 0.264 196 M C 2.144 178.381 176.300 -0.105 0.000 1.073 196 M CA 1.122 56.331 55.300 -0.152 0.000 1.111 196 M CB -1.116 31.401 32.600 -0.138 0.000 1.401 196 M HN 0.321 nan 8.290 nan 0.000 0.448 197 S N -0.178 115.459 115.700 -0.105 0.000 2.489 197 S HA 0.073 4.543 4.470 0.000 0.000 0.228 197 S C 1.036 175.603 174.600 -0.056 0.000 0.995 197 S CA 0.065 58.224 58.200 -0.068 0.000 0.934 197 S CB 0.237 63.402 63.200 -0.059 0.000 0.771 197 S HN 0.164 nan 8.310 nan 0.000 0.522 198 V N 0.000 119.872 119.914 -0.070 0.000 2.409 198 V HA 0.000 4.120 4.120 0.000 0.000 0.244 198 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 198 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556