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 1ecz_1_B DATA FIRST_RESID 1 DATA SEQUENCE AESVQPLEKI APYPQAEKGM KRQVIQLTPQ EDESTLKVEL LIGQTLEVDc DATA SEQUENCE NLHRLGGKLE NKTLEGWGYD YYVFDKVSSP VSTMMAcPDG KKEKKFVTAY DATA SEQUENCE LGDAGMLRYN SKLPIVVYTP DNVDVKYRVW KAEEKIDNAV VR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 E N 1.293 121.500 120.200 0.012 0.000 2.106 2 E HA -0.261 4.089 4.350 -0.000 0.000 0.175 2 E C 0.689 177.295 176.600 0.010 0.000 1.448 2 E CA 0.740 57.143 56.400 0.005 0.000 0.672 2 E CB -2.261 27.439 29.700 -0.000 0.000 1.057 2 E HN 0.941 nan 8.360 nan 0.000 0.321 3 S N -0.482 115.226 115.700 0.014 0.000 2.429 3 S HA -0.258 4.212 4.470 -0.000 0.000 0.251 3 S C 1.071 175.685 174.600 0.024 0.000 1.104 3 S CA 1.509 59.720 58.200 0.019 0.000 1.130 3 S CB -0.097 63.115 63.200 0.021 0.000 1.000 3 S HN 0.606 nan 8.310 nan 0.000 0.449 4 V N 2.069 121.999 119.914 0.026 0.000 2.304 4 V HA 0.318 4.438 4.120 -0.000 0.000 0.278 4 V C 0.202 176.315 176.094 0.031 0.000 1.018 4 V CA -0.550 61.771 62.300 0.036 0.000 0.814 4 V CB 1.388 33.243 31.823 0.053 0.000 1.021 4 V HN 0.223 nan 8.190 nan 0.000 0.440 5 Q N 6.301 126.117 119.800 0.025 0.000 1.755 5 Q HA 0.197 4.537 4.340 -0.000 0.000 0.320 5 Q C -1.596 174.415 176.000 0.018 0.000 0.959 5 Q CA 1.020 56.834 55.803 0.018 0.000 0.889 5 Q CB -1.165 27.582 28.738 0.014 0.000 0.920 5 Q HN 0.637 nan 8.270 nan 0.000 0.421 6 P HA -0.105 nan 4.420 nan 0.000 0.256 6 P C 0.013 177.328 177.300 0.025 0.000 1.173 6 P CA 0.151 63.260 63.100 0.016 0.000 0.768 6 P CB 0.326 32.035 31.700 0.013 0.000 0.758 7 L N 4.727 125.964 121.223 0.025 0.000 2.021 7 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 7 L C 1.942 178.857 176.870 0.075 0.000 1.074 7 L CA 2.020 56.893 54.840 0.055 0.000 0.760 7 L CB -0.700 41.373 42.059 0.024 0.000 0.889 7 L HN 0.345 nan 8.230 nan 0.000 0.433 8 E N -0.003 120.213 120.200 0.026 0.000 2.204 8 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 8 E C 1.343 177.904 176.600 -0.065 0.000 0.990 8 E CA 0.885 57.269 56.400 -0.027 0.000 0.821 8 E CB -0.257 29.428 29.700 -0.026 0.000 0.750 8 E HN 0.564 nan 8.360 nan 0.000 0.477 9 K N 0.528 120.917 120.400 -0.019 0.000 3.165 9 K HA 0.198 4.518 4.320 -0.000 0.000 0.270 9 K C 1.062 177.664 176.600 0.004 0.000 1.111 9 K CA 0.033 56.314 56.287 -0.010 0.000 1.216 9 K CB 0.286 32.794 32.500 0.014 0.000 1.229 9 K HN 0.117 nan 8.250 nan 0.000 0.435 10 I N -1.312 119.231 120.570 -0.046 0.000 4.199 10 I HA 0.127 4.297 4.170 -0.000 0.000 0.280 10 I C -0.329 175.602 176.117 -0.311 0.000 1.122 10 I CA -0.239 61.066 61.300 0.009 0.000 1.318 10 I CB 1.010 39.120 38.000 0.183 0.000 1.737 10 I HN 0.044 nan 8.210 nan 0.000 0.428 11 A N 1.255 123.745 122.820 -0.550 0.000 2.599 11 A HA 0.527 4.847 4.320 -0.000 0.000 0.294 11 A C -2.621 174.397 177.584 -0.942 0.000 1.055 11 A CA -0.610 50.648 52.037 -1.298 0.000 0.683 11 A CB 0.649 18.629 19.000 -1.701 0.000 1.278 11 A HN -0.038 nan 8.150 nan 0.000 0.412 12 P HA 0.076 nan 4.420 nan 0.000 0.262 12 P C -0.663 176.456 177.300 -0.301 0.000 1.647 12 P CA 0.297 63.100 63.100 -0.496 0.000 0.865 12 P CB -0.949 30.513 31.700 -0.397 0.000 1.834 13 Y N 1.079 121.259 120.300 -0.201 0.000 2.721 13 Y HA 0.028 4.578 4.550 -0.000 0.000 0.329 13 Y C -1.169 174.663 175.900 -0.113 0.000 1.211 13 Y CA -1.595 56.447 58.100 -0.096 0.000 1.512 13 Y CB -1.243 37.195 38.460 -0.037 0.000 1.249 13 Y HN 0.198 nan 8.280 nan 0.000 0.549 14 P HA -0.118 nan 4.420 nan 0.000 0.264 14 P C -0.334 176.873 177.300 -0.155 0.000 1.179 14 P CA 0.233 63.226 63.100 -0.178 0.000 0.763 14 P CB 0.524 31.999 31.700 -0.376 0.000 0.806 15 Q N 1.392 121.129 119.800 -0.104 0.000 2.394 15 Q HA 0.313 4.653 4.340 -0.000 0.000 0.248 15 Q C 0.099 176.063 176.000 -0.060 0.000 0.992 15 Q CA -0.181 55.595 55.803 -0.044 0.000 0.888 15 Q CB 0.679 29.400 28.738 -0.029 0.000 1.257 15 Q HN 0.502 nan 8.270 nan 0.000 0.462 16 A N 2.925 125.761 122.820 0.026 0.000 2.505 16 A HA -0.003 4.317 4.320 -0.000 0.000 0.271 16 A C 0.581 178.167 177.584 0.003 0.000 1.112 16 A CA 0.210 52.277 52.037 0.050 0.000 0.781 16 A CB -0.221 18.823 19.000 0.073 0.000 1.059 16 A HN 0.716 nan 8.150 nan 0.000 0.508 17 E N 1.981 122.170 120.200 -0.019 0.000 2.816 17 E HA 0.136 4.486 4.350 -0.000 0.000 0.260 17 E C 0.237 176.839 176.600 0.003 0.000 1.414 17 E CA -0.496 55.892 56.400 -0.020 0.000 1.074 17 E CB 0.369 30.047 29.700 -0.036 0.000 1.123 17 E HN 0.610 nan 8.360 nan 0.000 0.664 18 K N -0.312 120.088 120.400 0.001 0.000 2.297 18 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 18 K C -0.089 176.520 176.600 0.014 0.000 1.053 18 K CA 0.754 57.045 56.287 0.008 0.000 0.940 18 K CB 0.427 32.929 32.500 0.004 0.000 1.019 18 K HN 0.694 nan 8.250 nan 0.000 0.475 19 G N 3.794 112.607 108.800 0.022 0.000 2.131 19 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 19 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 19 G C -0.381 174.545 174.900 0.043 0.000 0.990 19 G CA 0.430 45.546 45.100 0.028 0.000 0.671 19 G HN 0.699 nan 8.290 nan 0.000 0.521 20 M N -2.053 117.577 119.600 0.051 0.000 2.569 20 M HA 0.672 5.152 4.480 -0.000 0.000 0.287 20 M C -0.700 175.652 176.300 0.086 0.000 1.130 20 M CA -1.127 54.220 55.300 0.078 0.000 0.885 20 M CB 0.981 33.636 32.600 0.091 0.000 1.759 20 M HN 0.172 nan 8.290 nan 0.000 0.515 21 K N 0.706 121.167 120.400 0.101 0.000 2.450 21 K HA 0.778 5.098 4.320 -0.000 0.000 0.248 21 K C -0.930 175.745 176.600 0.126 0.000 1.056 21 K CA -1.129 55.213 56.287 0.091 0.000 0.974 21 K CB 1.501 34.034 32.500 0.055 0.000 1.334 21 K HN 0.799 nan 8.250 nan 0.000 0.516 22 R N 1.139 121.673 120.500 0.057 0.000 2.435 22 R HA 0.116 4.456 4.340 -0.000 0.000 0.308 22 R C -1.080 175.141 176.300 -0.131 0.000 0.975 22 R CA -0.468 55.597 56.100 -0.057 0.000 0.867 22 R CB 1.255 31.545 30.300 -0.016 0.000 1.171 22 R HN 0.609 nan 8.270 nan 0.000 0.470 23 Q N 3.302 122.994 119.800 -0.180 0.000 2.274 23 Q HA 0.276 4.616 4.340 -0.000 0.000 0.256 23 Q C -0.654 175.236 176.000 -0.183 0.000 0.927 23 Q CA -0.556 55.170 55.803 -0.129 0.000 0.939 23 Q CB 2.466 31.158 28.738 -0.076 0.000 1.201 23 Q HN 0.315 nan 8.270 nan 0.000 0.426 24 V N 4.870 124.701 119.914 -0.138 0.000 2.376 24 V HA 0.326 4.446 4.120 -0.000 0.000 0.287 24 V C -0.508 175.519 176.094 -0.111 0.000 1.015 24 V CA -0.643 61.562 62.300 -0.159 0.000 0.834 24 V CB 1.305 33.028 31.823 -0.166 0.000 1.001 24 V HN 0.585 nan 8.190 nan 0.000 0.428 25 I N 4.778 125.257 120.570 -0.152 0.000 2.307 25 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 25 I C -0.007 175.969 176.117 -0.235 0.000 1.021 25 I CA -0.092 61.080 61.300 -0.212 0.000 1.224 25 I CB 1.483 39.255 38.000 -0.380 0.000 1.376 25 I HN 0.565 nan 8.210 nan 0.000 0.470 26 Q N 6.463 126.154 119.800 -0.181 0.000 2.413 26 Q HA 0.577 4.917 4.340 -0.000 0.000 0.258 26 Q C -1.355 174.545 176.000 -0.167 0.000 1.037 26 Q CA -0.343 55.367 55.803 -0.154 0.000 0.764 26 Q CB 0.945 29.634 28.738 -0.081 0.000 1.217 26 Q HN 0.589 nan 8.270 nan 0.000 0.490 27 L N 1.724 122.785 121.223 -0.269 0.000 2.397 27 L HA 0.392 4.732 4.340 -0.000 0.000 0.271 27 L C 0.727 177.539 176.870 -0.096 0.000 1.148 27 L CA -0.452 54.217 54.840 -0.284 0.000 0.825 27 L CB 1.125 42.738 42.059 -0.742 0.000 1.117 27 L HN 0.473 nan 8.230 nan 0.000 0.456 28 T N 3.716 118.298 114.554 0.046 0.000 2.901 28 T HA 0.230 4.580 4.350 -0.000 0.000 0.301 28 T C -2.266 172.546 174.700 0.188 0.000 1.012 28 T CA -1.336 60.828 62.100 0.106 0.000 1.135 28 T CB 0.615 69.552 68.868 0.115 0.000 0.936 28 T HN 0.385 nan 8.240 nan 0.000 0.539 29 P HA 0.199 nan 4.420 nan 0.000 0.271 29 P C -0.812 176.552 177.300 0.107 0.000 1.220 29 P CA -0.338 62.843 63.100 0.135 0.000 0.768 29 P CB 0.778 32.524 31.700 0.077 0.000 0.848 30 Q N 1.970 121.826 119.800 0.093 0.000 2.378 30 Q HA 0.261 4.600 4.340 -0.000 0.000 0.276 30 Q C 1.186 177.193 176.000 0.011 0.000 1.083 30 Q CA -0.824 54.990 55.803 0.018 0.000 0.856 30 Q CB 1.227 29.923 28.738 -0.070 0.000 1.383 30 Q HN 0.453 nan 8.270 nan 0.000 0.458 31 E N 0.344 120.541 120.200 -0.005 0.000 2.150 31 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 31 E C -0.293 176.304 176.600 -0.005 0.000 0.985 31 E CA 0.983 57.382 56.400 -0.002 0.000 0.814 31 E CB 0.345 30.042 29.700 -0.005 0.000 0.752 31 E HN 0.334 nan 8.360 nan 0.000 0.466 32 D N -0.636 119.750 120.400 -0.023 0.000 2.736 32 D HA 0.095 4.735 4.640 -0.000 0.000 0.243 32 D C -0.740 175.525 176.300 -0.058 0.000 1.304 32 D CA -0.180 53.806 54.000 -0.025 0.000 0.934 32 D CB 1.143 41.930 40.800 -0.022 0.000 1.382 32 D HN -0.126 nan 8.370 nan 0.000 0.571 33 E N 1.064 121.243 120.200 -0.034 0.000 2.501 33 E HA 0.043 4.393 4.350 -0.000 0.000 0.201 33 E C 1.400 177.993 176.600 -0.012 0.000 1.016 33 E CA 0.077 56.439 56.400 -0.064 0.000 0.920 33 E CB 0.559 30.308 29.700 0.082 0.000 1.023 33 E HN 0.427 nan 8.360 nan 0.000 0.474 34 S N 0.682 116.379 115.700 -0.004 0.000 2.387 34 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 34 S C 2.288 176.890 174.600 0.004 0.000 1.026 34 S CA 1.458 59.664 58.200 0.010 0.000 0.972 34 S CB -0.756 62.449 63.200 0.009 0.000 0.814 34 S HN 0.319 nan 8.310 nan 0.000 0.477 35 T N 0.689 115.234 114.554 -0.014 0.000 2.962 35 T HA 0.197 4.547 4.350 -0.000 0.000 0.270 35 T C 0.807 175.505 174.700 -0.003 0.000 1.088 35 T CA 0.205 62.301 62.100 -0.007 0.000 1.127 35 T CB -0.814 68.044 68.868 -0.017 0.000 0.883 35 T HN 0.358 nan 8.240 nan 0.000 0.493 36 L N 0.794 121.991 121.223 -0.043 0.000 2.436 36 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 36 L C 0.353 177.269 176.870 0.077 0.000 1.168 36 L CA -0.463 54.349 54.840 -0.048 0.000 0.815 36 L CB 0.654 42.507 42.059 -0.343 0.000 1.109 36 L HN 0.124 nan 8.230 nan 0.000 0.462 37 K N 0.544 121.041 120.400 0.161 0.000 2.556 37 K HA 0.585 4.905 4.320 -0.000 0.000 0.274 37 K C -1.821 174.942 176.600 0.272 0.000 0.966 37 K CA -0.685 55.706 56.287 0.174 0.000 0.865 37 K CB 3.023 35.565 32.500 0.071 0.000 1.444 37 K HN 0.203 nan 8.250 nan 0.000 0.433 38 V N 1.754 121.780 119.914 0.188 0.000 2.487 38 V HA 0.234 4.354 4.120 -0.000 0.000 0.298 38 V C -0.909 175.257 176.094 0.119 0.000 1.028 38 V CA -0.512 61.912 62.300 0.207 0.000 0.860 38 V CB 1.656 33.520 31.823 0.067 0.000 0.991 38 V HN 0.727 nan 8.190 nan 0.000 0.427 39 E N 6.089 126.435 120.200 0.242 0.000 2.081 39 E HA 0.368 4.718 4.350 -0.000 0.000 0.281 39 E C -1.063 175.617 176.600 0.133 0.000 0.986 39 E CA -0.510 55.974 56.400 0.141 0.000 0.796 39 E CB 0.914 30.814 29.700 0.333 0.000 1.085 39 E HN 0.606 nan 8.360 nan 0.000 0.398 40 L N 6.280 127.505 121.223 0.003 0.000 2.281 40 L HA 0.280 4.620 4.340 -0.000 0.000 0.285 40 L C -0.341 176.513 176.870 -0.026 0.000 1.074 40 L CA -0.452 54.375 54.840 -0.021 0.000 0.817 40 L CB 0.569 42.534 42.059 -0.158 0.000 1.168 40 L HN 0.524 nan 8.230 nan 0.000 0.434 41 L N 6.208 127.456 121.223 0.041 0.000 2.295 41 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 41 L C -0.187 176.680 176.870 -0.004 0.000 1.018 41 L CA -0.148 54.703 54.840 0.019 0.000 0.841 41 L CB 1.470 43.646 42.059 0.194 0.000 1.218 41 L HN 0.549 nan 8.230 nan 0.000 0.424 42 I N 3.233 123.684 120.570 -0.197 0.000 2.523 42 I HA 0.413 4.583 4.170 -0.000 0.000 0.281 42 I C 0.670 176.572 176.117 -0.359 0.000 1.126 42 I CA -0.072 61.058 61.300 -0.283 0.000 1.187 42 I CB 0.756 38.425 38.000 -0.551 0.000 1.478 42 I HN 0.647 nan 8.210 nan 0.000 0.522 43 G N 3.977 112.582 108.800 -0.325 0.000 3.176 43 G HA2 0.751 4.711 3.960 -0.000 0.000 0.272 43 G HA3 0.751 4.711 3.960 -0.000 0.000 0.272 43 G C -1.459 173.537 174.900 0.159 0.000 1.349 43 G CA -0.406 44.467 45.100 -0.378 0.000 0.953 43 G HN 0.437 nan 8.290 nan 0.000 0.559 44 Q N -0.918 118.984 119.800 0.171 0.000 2.289 44 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 44 Q C -1.354 174.809 176.000 0.271 0.000 1.038 44 Q CA -0.760 55.213 55.803 0.284 0.000 0.812 44 Q CB 1.593 30.426 28.738 0.158 0.000 1.300 44 Q HN 0.288 nan 8.270 nan 0.000 0.427 45 T N 4.167 118.867 114.554 0.245 0.000 2.765 45 T HA 0.239 4.589 4.350 -0.000 0.000 0.284 45 T C -0.100 174.647 174.700 0.078 0.000 0.946 45 T CA 0.355 62.546 62.100 0.151 0.000 1.185 45 T CB -0.331 68.572 68.868 0.059 0.000 0.887 45 T HN 0.351 nan 8.240 nan 0.000 0.532 46 L N 2.517 123.771 121.223 0.052 0.000 2.279 46 L HA 0.566 4.906 4.340 -0.000 0.000 0.262 46 L C 0.393 177.245 176.870 -0.030 0.000 1.019 46 L CA -1.040 53.803 54.840 0.005 0.000 0.823 46 L CB 2.003 44.054 42.059 -0.013 0.000 1.358 46 L HN 0.457 nan 8.230 nan 0.000 0.432 47 E N 1.413 121.587 120.200 -0.044 0.000 2.121 47 E HA 0.416 4.766 4.350 -0.000 0.000 0.255 47 E C -0.889 175.653 176.600 -0.097 0.000 0.906 47 E CA -0.454 55.914 56.400 -0.053 0.000 0.745 47 E CB 1.165 30.849 29.700 -0.026 0.000 1.155 47 E HN 0.440 nan 8.360 nan 0.000 0.424 48 V N 0.905 120.716 119.914 -0.172 0.000 3.369 48 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 48 V C 0.299 176.323 176.094 -0.117 0.000 1.184 48 V CA -0.363 61.768 62.300 -0.283 0.000 1.013 48 V CB 1.279 32.568 31.823 -0.891 0.000 1.230 48 V HN 0.628 nan 8.190 nan 0.000 0.464 49 D N -0.294 120.093 120.400 -0.023 0.000 2.350 49 D HA 0.124 4.764 4.640 -0.000 0.000 0.272 49 D C 1.414 177.758 176.300 0.073 0.000 1.204 49 D CA 0.835 54.870 54.000 0.058 0.000 1.124 49 D CB -0.450 40.410 40.800 0.101 0.000 1.189 49 D HN 0.882 nan 8.370 nan 0.000 0.556 50 c N -0.845 117.808 118.600 0.087 0.000 2.527 50 c HA 0.267 4.837 4.570 -0.000 0.000 0.280 50 c C 0.800 174.946 174.090 0.092 0.000 1.353 50 c CA 0.218 56.589 56.329 0.070 0.000 1.749 50 c CB -1.753 40.784 42.510 0.045 0.000 2.088 50 c HN 0.639 nan 8.230 nan 0.000 0.508 51 N N 2.810 121.579 118.700 0.114 0.000 2.444 51 N HA 0.347 5.087 4.740 -0.000 0.000 0.255 51 N C -0.087 175.509 175.510 0.143 0.000 1.255 51 N CA -0.436 52.657 53.050 0.073 0.000 0.933 51 N CB 0.242 38.723 38.487 -0.009 0.000 1.143 51 N HN 0.743 nan 8.380 nan 0.000 0.453 52 L N -1.212 120.047 121.223 0.059 0.000 2.380 52 L HA 0.463 4.803 4.340 -0.000 0.000 0.273 52 L C -0.953 175.927 176.870 0.017 0.000 1.138 52 L CA -0.597 54.305 54.840 0.103 0.000 0.832 52 L CB 0.305 42.386 42.059 0.036 0.000 1.124 52 L HN 0.614 nan 8.230 nan 0.000 0.454 53 H N 2.556 121.624 119.070 -0.003 0.000 2.524 53 H HA 0.620 5.176 4.556 -0.000 0.000 0.353 53 H C -0.865 174.458 175.328 -0.009 0.000 1.136 53 H CA -0.726 55.321 56.048 -0.002 0.000 1.193 53 H CB 1.666 31.431 29.762 0.005 0.000 1.558 53 H HN 0.550 nan 8.280 nan 0.000 0.515 54 R N 2.596 123.146 120.500 0.085 0.000 2.480 54 R HA 0.311 4.651 4.340 -0.000 0.000 0.306 54 R C -1.140 175.200 176.300 0.067 0.000 0.958 54 R CA -1.110 55.021 56.100 0.052 0.000 0.861 54 R CB 1.447 31.758 30.300 0.018 0.000 1.171 54 R HN 0.501 nan 8.270 nan 0.000 0.445 55 L N 2.647 123.907 121.223 0.061 0.000 2.436 55 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 55 L C 0.036 176.985 176.870 0.131 0.000 1.168 55 L CA 0.383 55.276 54.840 0.089 0.000 0.815 55 L CB 1.332 43.431 42.059 0.066 0.000 1.109 55 L HN 0.739 nan 8.230 nan 0.000 0.462 56 G N 1.270 110.158 108.800 0.147 0.000 2.410 56 G HA2 0.678 4.638 3.960 -0.000 0.000 0.330 56 G HA3 0.678 4.638 3.960 -0.000 0.000 0.330 56 G C -0.623 174.386 174.900 0.181 0.000 1.142 56 G CA -0.165 45.020 45.100 0.141 0.000 0.902 56 G HN 1.150 nan 8.290 nan 0.000 0.491 57 G N -0.185 108.693 108.800 0.130 0.000 2.306 57 G HA2 0.330 4.290 3.960 -0.000 0.000 0.340 57 G HA3 0.330 4.290 3.960 -0.000 0.000 0.340 57 G C -1.095 173.895 174.900 0.150 0.000 1.630 57 G CA -0.819 44.236 45.100 -0.075 0.000 0.937 57 G HN 0.712 nan 8.290 nan 0.000 0.693 58 K N 0.891 121.276 120.400 -0.025 0.000 2.185 58 K HA 0.677 4.997 4.320 -0.000 0.000 0.269 58 K C -0.634 176.099 176.600 0.221 0.000 0.987 58 K CA -0.938 55.416 56.287 0.112 0.000 0.865 58 K CB 1.368 33.894 32.500 0.044 0.000 1.090 58 K HN 0.544 nan 8.250 nan 0.000 0.450 59 L N 5.188 126.575 121.223 0.274 0.000 2.255 59 L HA 0.260 4.600 4.340 -0.000 0.000 0.289 59 L C -0.927 176.059 176.870 0.194 0.000 1.046 59 L CA 0.150 55.159 54.840 0.283 0.000 0.816 59 L CB 0.778 42.948 42.059 0.185 0.000 1.197 59 L HN 0.695 nan 8.230 nan 0.000 0.427 60 E N 3.608 123.929 120.200 0.201 0.000 2.145 60 E HA 0.282 4.632 4.350 -0.000 0.000 0.270 60 E C -0.813 175.888 176.600 0.169 0.000 0.906 60 E CA -0.757 55.734 56.400 0.152 0.000 0.761 60 E CB 1.134 30.897 29.700 0.104 0.000 1.116 60 E HN 0.573 nan 8.360 nan 0.000 0.408 61 N N 3.688 122.469 118.700 0.135 0.000 2.513 61 N HA 0.034 4.774 4.740 -0.000 0.000 0.268 61 N C -1.052 174.389 175.510 -0.115 0.000 1.180 61 N CA 0.175 53.240 53.050 0.025 0.000 0.948 61 N CB 0.647 39.148 38.487 0.023 0.000 1.083 61 N HN 0.484 nan 8.380 nan 0.000 0.455 62 K N 2.005 122.214 120.400 -0.319 0.000 2.541 62 K HA 0.165 4.484 4.320 -0.000 0.000 0.250 62 K C -0.592 175.562 176.600 -0.744 0.000 0.950 62 K CA -0.678 55.323 56.287 -0.477 0.000 0.805 62 K CB 1.950 34.165 32.500 -0.476 0.000 1.166 62 K HN 0.439 nan 8.250 nan 0.000 0.430 63 T N 1.674 115.987 114.554 -0.401 0.000 2.899 63 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 63 T C -0.527 174.071 174.700 -0.170 0.000 1.004 63 T CA -0.593 61.357 62.100 -0.250 0.000 1.043 63 T CB 0.394 69.205 68.868 -0.095 0.000 1.013 63 T HN 0.294 nan 8.240 nan 0.000 0.518 64 L N 5.668 126.900 121.223 0.016 0.000 2.352 64 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 64 L C 0.633 177.579 176.870 0.128 0.000 1.109 64 L CA -0.361 54.544 54.840 0.108 0.000 0.952 64 L CB -0.200 41.890 42.059 0.051 0.000 1.314 64 L HN 0.718 nan 8.230 nan 0.000 0.427 65 E N 2.683 122.945 120.200 0.104 0.000 2.534 65 E HA 0.140 4.490 4.350 -0.000 0.000 0.264 65 E C 0.918 177.618 176.600 0.166 0.000 0.981 65 E CA 0.441 56.901 56.400 0.101 0.000 0.948 65 E CB 0.171 29.908 29.700 0.062 0.000 0.934 65 E HN 0.806 nan 8.360 nan 0.000 0.459 66 G N 2.599 111.440 108.800 0.067 0.000 2.179 66 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 66 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 66 G C 0.125 174.844 174.900 -0.302 0.000 0.977 66 G CA 0.400 45.458 45.100 -0.070 0.000 0.641 66 G HN 0.687 nan 8.290 nan 0.000 0.533 67 W N -1.730 119.506 121.300 -0.107 0.000 2.926 67 W HA 0.444 5.104 4.660 -0.000 0.000 0.221 67 W C 1.821 178.364 176.519 0.040 0.000 1.030 67 W CA 0.677 57.928 57.345 -0.158 0.000 1.330 67 W CB 0.015 29.186 29.460 -0.481 0.000 0.787 67 W HN 1.205 nan 8.180 nan 0.000 0.736 68 G N 0.125 109.084 108.800 0.265 0.000 2.162 68 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 68 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 68 G C -0.032 175.059 174.900 0.319 0.000 0.976 68 G CA 0.344 45.582 45.100 0.229 0.000 0.655 68 G HN 0.099 nan 8.290 nan 0.000 0.533 69 Y N 0.653 121.002 120.300 0.083 0.000 2.330 69 Y HA 0.536 5.086 4.550 0.000 0.000 0.341 69 Y C 0.768 176.698 175.900 0.051 0.000 1.278 69 Y CA -0.921 57.220 58.100 0.068 0.000 1.453 69 Y CB 0.521 38.978 38.460 -0.006 0.000 1.342 69 Y HN 0.093 nan 8.280 nan 0.000 0.590 70 D N 0.057 120.573 120.400 0.193 0.000 2.362 70 D HA 0.381 5.021 4.640 -0.000 0.000 0.247 70 D C -1.543 174.760 176.300 0.005 0.000 1.050 70 D CA -0.104 53.880 54.000 -0.026 0.000 0.839 70 D CB 1.007 41.712 40.800 -0.159 0.000 1.283 70 D HN 0.355 nan 8.370 nan 0.000 0.477 71 Y N 0.223 120.398 120.300 -0.209 0.000 2.519 71 Y HA 0.610 5.160 4.550 -0.000 0.000 0.336 71 Y C -1.898 173.797 175.900 -0.342 0.000 1.089 71 Y CA -1.285 56.673 58.100 -0.235 0.000 1.025 71 Y CB 0.158 38.678 38.460 0.101 0.000 1.318 71 Y HN 0.209 nan 8.280 nan 0.000 0.452 72 Y N 1.498 121.978 120.300 0.299 0.000 2.488 72 Y HA 0.798 5.348 4.550 -0.000 0.000 0.325 72 Y C -0.454 175.667 175.900 0.368 0.000 1.204 72 Y CA -1.575 56.667 58.100 0.236 0.000 1.229 72 Y CB 1.598 40.121 38.460 0.106 0.000 1.274 72 Y HN 0.577 nan 8.280 nan 0.000 0.493 73 V N 1.846 122.043 119.914 0.472 0.000 2.876 73 V HA 0.418 4.538 4.120 -0.000 0.000 0.312 73 V C -1.604 174.727 176.094 0.395 0.000 1.085 73 V CA -1.023 61.539 62.300 0.437 0.000 0.945 73 V CB 2.365 34.418 31.823 0.384 0.000 1.017 73 V HN 0.594 nan 8.190 nan 0.000 0.428 74 F N 5.326 125.380 119.950 0.173 0.000 2.539 74 F HA 0.672 5.199 4.527 0.000 0.000 0.328 74 F C -0.337 175.520 175.800 0.096 0.000 1.148 74 F CA -0.626 57.442 58.000 0.113 0.000 0.940 74 F CB 1.201 40.256 39.000 0.091 0.000 1.194 74 F HN 0.722 nan 8.300 nan 0.000 0.438 75 D N 3.408 123.575 120.400 -0.388 0.000 2.808 75 D HA 0.280 4.920 4.640 -0.000 0.000 0.249 75 D C -0.569 175.408 176.300 -0.539 0.000 1.151 75 D CA -0.617 53.165 54.000 -0.363 0.000 1.089 75 D CB 0.779 41.499 40.800 -0.132 0.000 1.295 75 D HN 0.503 nan 8.370 nan 0.000 0.631 76 K N -0.712 119.518 120.400 -0.284 0.000 2.975 76 K HA -0.160 4.160 4.320 -0.000 0.000 0.257 76 K C 0.172 176.619 176.600 -0.255 0.000 1.005 76 K CA 0.432 56.589 56.287 -0.216 0.000 0.738 76 K CB -1.697 30.712 32.500 -0.152 0.000 1.236 76 K HN 0.323 nan 8.250 nan 0.000 0.483 77 V N 2.322 122.045 119.914 -0.318 0.000 2.416 77 V HA 0.014 4.134 4.120 -0.000 0.000 0.267 77 V C 0.592 176.661 176.094 -0.042 0.000 1.007 77 V CA 0.671 62.863 62.300 -0.180 0.000 1.102 77 V CB 0.162 31.944 31.823 -0.068 0.000 1.035 77 V HN 0.391 nan 8.190 nan 0.000 0.473 78 S N 4.600 120.296 115.700 -0.006 0.000 2.713 78 S HA 0.476 4.946 4.470 -0.000 0.000 0.283 78 S C 0.278 174.905 174.600 0.044 0.000 1.161 78 S CA -0.376 57.834 58.200 0.015 0.000 0.999 78 S CB 1.509 64.717 63.200 0.014 0.000 1.039 78 S HN 0.910 nan 8.310 nan 0.000 0.548 79 S N 2.842 118.566 115.700 0.039 0.000 2.525 79 S HA 0.232 4.701 4.470 -0.000 0.000 0.285 79 S C -2.203 172.433 174.600 0.060 0.000 1.283 79 S CA -1.259 56.970 58.200 0.049 0.000 1.072 79 S CB -0.393 62.831 63.200 0.040 0.000 0.867 79 S HN 0.627 nan 8.310 nan 0.000 0.492 80 P HA -0.013 nan 4.420 nan 0.000 0.258 80 P C -0.223 177.124 177.300 0.079 0.000 1.172 80 P CA -0.087 63.067 63.100 0.090 0.000 0.762 80 P CB -0.090 31.678 31.700 0.114 0.000 0.764 81 V N 1.866 121.808 119.914 0.048 0.000 2.498 81 V HA 0.632 4.752 4.120 -0.000 0.000 0.279 81 V C 0.337 176.409 176.094 -0.036 0.000 1.048 81 V CA -0.396 61.909 62.300 0.008 0.000 0.967 81 V CB 0.644 32.467 31.823 -0.000 0.000 0.988 81 V HN 0.734 nan 8.190 nan 0.000 0.473 82 S N 2.617 118.254 115.700 -0.106 0.000 2.685 82 S HA 0.778 5.248 4.470 -0.000 0.000 0.282 82 S C -0.039 174.434 174.600 -0.211 0.000 1.159 82 S CA -0.205 57.844 58.200 -0.251 0.000 0.833 82 S CB 1.550 64.319 63.200 -0.718 0.000 1.151 82 S HN 1.332 nan 8.310 nan 0.000 0.485 83 T N -1.332 113.086 114.554 -0.227 0.000 2.770 83 T HA 0.660 5.010 4.350 -0.000 0.000 0.281 83 T C -0.291 174.328 174.700 -0.135 0.000 0.981 83 T CA -0.568 61.447 62.100 -0.141 0.000 0.955 83 T CB -0.074 68.731 68.868 -0.105 0.000 1.060 83 T HN 0.526 nan 8.240 nan 0.000 0.531 84 M N 1.017 120.571 119.600 -0.077 0.000 1.988 84 M HA 0.401 4.881 4.480 -0.000 0.000 0.243 84 M C 0.316 176.598 176.300 -0.029 0.000 0.897 84 M CA 0.014 55.285 55.300 -0.048 0.000 0.935 84 M CB 1.308 33.888 32.600 -0.033 0.000 1.956 84 M HN 0.565 nan 8.290 nan 0.000 0.389 85 M N 1.044 120.631 119.600 -0.023 0.000 2.495 85 M HA 0.449 4.929 4.480 -0.000 0.000 0.237 85 M C 0.835 177.134 176.300 -0.003 0.000 1.131 85 M CA 0.164 55.457 55.300 -0.012 0.000 1.032 85 M CB 0.313 32.907 32.600 -0.009 0.000 1.513 85 M HN 0.819 nan 8.290 nan 0.000 0.488 86 A N 0.173 122.994 122.820 0.001 0.000 3.091 86 A HA -0.145 4.175 4.320 -0.000 0.000 0.271 86 A C 0.438 178.029 177.584 0.012 0.000 1.400 86 A CA -0.192 51.849 52.037 0.007 0.000 0.757 86 A CB -2.773 16.229 19.000 0.003 0.000 1.032 86 A HN 0.568 nan 8.150 nan 0.000 0.519 87 c N 0.229 118.840 118.600 0.019 0.000 2.939 87 c HA 0.198 4.768 4.570 -0.000 0.000 0.377 87 c C 0.644 174.745 174.090 0.020 0.000 1.266 87 c CA 0.276 56.619 56.329 0.024 0.000 1.931 87 c CB -0.478 42.055 42.510 0.038 0.000 2.591 87 c HN 0.753 nan 8.230 nan 0.000 0.733 88 P HA -0.090 nan 4.420 nan 0.000 0.234 88 P C 0.460 177.769 177.300 0.015 0.000 1.162 88 P CA 1.591 64.699 63.100 0.014 0.000 0.759 88 P CB -0.124 31.584 31.700 0.013 0.000 0.813 89 D N -2.455 117.957 120.400 0.019 0.000 2.328 89 D HA -0.129 4.511 4.640 -0.000 0.000 0.167 89 D C 0.957 177.268 176.300 0.019 0.000 1.205 89 D CA 1.737 55.750 54.000 0.020 0.000 1.128 89 D CB -1.369 39.440 40.800 0.016 0.000 1.157 89 D HN 0.373 nan 8.370 nan 0.000 0.468 90 G N -0.412 108.398 108.800 0.016 0.000 3.341 90 G HA2 0.407 4.367 3.960 -0.000 0.000 0.177 90 G HA3 0.407 4.367 3.960 -0.000 0.000 0.177 90 G C 0.374 175.282 174.900 0.013 0.000 1.236 90 G CA 0.965 46.072 45.100 0.013 0.000 0.888 90 G HN 0.204 nan 8.290 nan 0.000 0.644 91 K N -0.371 120.035 120.400 0.010 0.000 3.104 91 K HA -0.177 4.143 4.320 -0.000 0.000 0.285 91 K C 0.210 176.814 176.600 0.007 0.000 1.136 91 K CA 0.829 57.122 56.287 0.009 0.000 0.842 91 K CB -1.656 30.851 32.500 0.013 0.000 1.217 91 K HN 0.464 nan 8.250 nan 0.000 0.467 92 K N 1.555 121.957 120.400 0.004 0.000 2.447 92 K HA 0.029 4.349 4.320 -0.000 0.000 0.281 92 K C -0.015 176.580 176.600 -0.009 0.000 1.031 92 K CA 0.532 56.817 56.287 -0.005 0.000 1.019 92 K CB 0.424 32.920 32.500 -0.007 0.000 0.918 92 K HN 0.304 nan 8.250 nan 0.000 0.476 93 E N 1.927 122.118 120.200 -0.015 0.000 2.339 93 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 93 E C -1.078 175.511 176.600 -0.019 0.000 0.934 93 E CA -1.005 55.388 56.400 -0.012 0.000 0.802 93 E CB 1.736 31.434 29.700 -0.005 0.000 1.275 93 E HN 0.216 nan 8.360 nan 0.000 0.427 94 K N 1.920 122.314 120.400 -0.010 0.000 2.281 94 K HA 0.293 4.613 4.320 -0.000 0.000 0.272 94 K C -0.814 175.792 176.600 0.011 0.000 1.048 94 K CA -0.474 55.809 56.287 -0.005 0.000 0.898 94 K CB 0.734 33.232 32.500 -0.004 0.000 1.128 94 K HN 0.332 nan 8.250 nan 0.000 0.460 95 K N 1.624 122.037 120.400 0.022 0.000 2.422 95 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 95 K C -0.799 175.886 176.600 0.143 0.000 0.933 95 K CA -0.952 55.374 56.287 0.065 0.000 0.798 95 K CB 1.127 33.650 32.500 0.038 0.000 1.238 95 K HN 0.166 nan 8.250 nan 0.000 0.428 96 F N 3.271 123.210 119.950 -0.017 0.000 2.531 96 F HA 0.048 4.575 4.527 -0.000 0.000 0.340 96 F C -0.451 175.350 175.800 0.001 0.000 1.247 96 F CA -0.659 57.334 58.000 -0.011 0.000 1.027 96 F CB -0.096 38.896 39.000 -0.013 0.000 1.241 96 F HN 0.254 nan 8.300 nan 0.000 0.622 97 V N 6.337 126.252 119.914 0.001 0.000 2.313 97 V HA 0.115 4.235 4.120 -0.000 0.000 0.252 97 V C 0.783 176.734 176.094 -0.238 0.000 1.112 97 V CA -0.195 62.049 62.300 -0.093 0.000 0.984 97 V CB -0.380 31.437 31.823 -0.010 0.000 1.157 97 V HN 0.768 nan 8.190 nan 0.000 0.493 98 T N 2.461 116.786 114.554 -0.381 0.000 2.788 98 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 98 T C 0.152 174.757 174.700 -0.158 0.000 0.984 98 T CA -0.136 61.717 62.100 -0.411 0.000 0.972 98 T CB 1.724 70.298 68.868 -0.490 0.000 1.039 98 T HN 0.805 nan 8.240 nan 0.000 0.530 99 A N 0.338 123.072 122.820 -0.143 0.000 2.320 99 A HA 0.576 4.896 4.320 -0.000 0.000 0.334 99 A C -1.079 176.528 177.584 0.039 0.000 1.147 99 A CA -0.878 51.159 52.037 0.001 0.000 0.820 99 A CB 0.508 19.531 19.000 0.037 0.000 1.218 99 A HN 0.880 nan 8.150 nan 0.000 0.482 100 Y N 2.548 122.839 120.300 -0.014 0.000 2.504 100 Y HA 0.376 4.926 4.550 -0.000 0.000 0.351 100 Y C 0.460 176.358 175.900 -0.004 0.000 0.988 100 Y CA -0.428 57.661 58.100 -0.018 0.000 1.239 100 Y CB 0.353 38.811 38.460 -0.004 0.000 1.128 100 Y HN 0.518 nan 8.280 nan 0.000 0.525 101 L N 5.099 126.093 121.223 -0.382 0.000 2.477 101 L HA 0.205 4.545 4.340 -0.000 0.000 0.220 101 L C 1.833 178.371 176.870 -0.553 0.000 1.106 101 L CA 0.542 55.182 54.840 -0.334 0.000 0.851 101 L CB -0.636 41.273 42.059 -0.250 0.000 0.994 101 L HN 0.990 nan 8.230 nan 0.000 0.462 102 G N 1.313 109.464 108.800 -1.082 0.000 2.620 102 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.315 102 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.315 102 G C 0.638 175.292 174.900 -0.411 0.000 1.179 102 G CA 0.819 45.325 45.100 -0.990 0.000 0.971 102 G HN 0.328 nan 8.290 nan 0.000 0.544 103 D N 1.107 121.356 120.400 -0.252 0.000 2.234 103 D HA 0.356 4.996 4.640 -0.000 0.000 0.205 103 D C 2.602 178.816 176.300 -0.142 0.000 0.962 103 D CA 1.948 55.855 54.000 -0.154 0.000 0.855 103 D CB -0.573 40.175 40.800 -0.087 0.000 0.951 103 D HN 0.860 nan 8.370 nan 0.000 0.500 104 A N -0.434 122.297 122.820 -0.147 0.000 2.235 104 A HA 0.269 4.588 4.320 -0.000 0.000 0.208 104 A C 1.891 179.351 177.584 -0.206 0.000 1.172 104 A CA 0.949 52.911 52.037 -0.125 0.000 0.786 104 A CB -0.377 18.581 19.000 -0.070 0.000 0.804 104 A HN 0.266 nan 8.150 nan 0.000 0.479 105 G N -1.915 106.752 108.800 -0.222 0.000 3.337 105 G HA2 0.372 4.332 3.960 -0.000 0.000 0.246 105 G HA3 0.372 4.332 3.960 -0.000 0.000 0.246 105 G C 0.449 175.234 174.900 -0.192 0.000 1.131 105 G CA -0.105 44.861 45.100 -0.224 0.000 0.773 105 G HN 0.274 nan 8.290 nan 0.000 0.544 106 M N 1.818 121.310 119.600 -0.181 0.000 3.075 106 M HA 0.371 4.851 4.480 -0.000 0.000 0.340 106 M C -0.057 176.180 176.300 -0.104 0.000 1.329 106 M CA -0.299 54.900 55.300 -0.168 0.000 0.778 106 M CB 0.267 32.739 32.600 -0.213 0.000 1.389 106 M HN -0.015 nan 8.290 nan 0.000 0.499 107 L N 0.681 121.846 121.223 -0.097 0.000 2.516 107 L HA 0.073 4.413 4.340 -0.000 0.000 0.288 107 L C 1.171 178.045 176.870 0.006 0.000 1.246 107 L CA 0.358 55.169 54.840 -0.047 0.000 0.844 107 L CB 0.097 42.110 42.059 -0.077 0.000 1.106 107 L HN 0.353 nan 8.230 nan 0.000 0.509 108 R N 1.053 121.572 120.500 0.031 0.000 2.389 108 R HA 0.075 4.415 4.340 -0.000 0.000 0.295 108 R C -0.815 175.541 176.300 0.094 0.000 1.075 108 R CA -0.516 55.623 56.100 0.065 0.000 1.005 108 R CB 0.425 30.756 30.300 0.053 0.000 0.987 108 R HN 0.414 nan 8.270 nan 0.000 0.452 109 Y N 4.221 124.520 120.300 -0.002 0.000 2.650 109 Y HA -0.024 4.527 4.550 0.000 0.000 0.342 109 Y C -0.456 175.437 175.900 -0.012 0.000 1.110 109 Y CA 0.479 58.574 58.100 -0.008 0.000 1.438 109 Y CB 0.120 38.587 38.460 0.011 0.000 1.181 109 Y HN 0.499 nan 8.280 nan 0.000 0.526 110 N N 3.022 121.675 118.700 -0.077 0.000 2.617 110 N HA 0.080 4.820 4.740 -0.000 0.000 0.263 110 N C 0.110 175.547 175.510 -0.121 0.000 1.074 110 N CA 0.059 53.089 53.050 -0.034 0.000 0.841 110 N CB 1.000 39.466 38.487 -0.036 0.000 1.221 110 N HN 0.548 nan 8.380 nan 0.000 0.529 111 S N 2.409 118.086 115.700 -0.038 0.000 2.555 111 S HA -0.023 4.447 4.470 -0.000 0.000 0.230 111 S C 1.118 175.697 174.600 -0.035 0.000 0.978 111 S CA 0.627 58.796 58.200 -0.051 0.000 0.934 111 S CB -0.057 63.178 63.200 0.058 0.000 0.766 111 S HN 0.520 nan 8.310 nan 0.000 0.533 112 K N 0.277 120.659 120.400 -0.031 0.000 2.228 112 K HA 0.295 4.615 4.320 -0.000 0.000 0.202 112 K C 0.288 176.847 176.600 -0.068 0.000 1.051 112 K CA 0.512 56.779 56.287 -0.033 0.000 0.960 112 K CB -0.035 32.447 32.500 -0.030 0.000 0.743 112 K HN 0.368 nan 8.250 nan 0.000 0.458 113 L N 1.541 122.708 121.223 -0.093 0.000 2.354 113 L HA 0.424 4.764 4.340 -0.000 0.000 0.264 113 L C -2.615 174.200 176.870 -0.091 0.000 1.008 113 L CA -2.415 52.360 54.840 -0.108 0.000 0.819 113 L CB 2.303 44.268 42.059 -0.157 0.000 1.339 113 L HN -0.153 nan 8.230 nan 0.000 0.420 114 P HA 0.324 nan 4.420 nan 0.000 0.297 114 P C -0.807 176.424 177.300 -0.114 0.000 1.319 114 P CA -0.367 62.672 63.100 -0.102 0.000 0.810 114 P CB 1.210 32.857 31.700 -0.088 0.000 0.947 115 I N 3.504 123.997 120.570 -0.128 0.000 2.436 115 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 115 I C 0.233 176.287 176.117 -0.105 0.000 1.083 115 I CA -0.460 60.817 61.300 -0.038 0.000 1.372 115 I CB 0.707 38.670 38.000 -0.062 0.000 1.408 115 I HN 0.026 nan 8.210 nan 0.000 0.516 116 V N 7.801 127.649 119.914 -0.110 0.000 2.313 116 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 116 V C 0.104 176.067 176.094 -0.218 0.000 1.017 116 V CA -0.640 61.469 62.300 -0.318 0.000 0.823 116 V CB 1.495 32.913 31.823 -0.675 0.000 1.010 116 V HN 0.439 nan 8.190 nan 0.000 0.443 117 V N 4.564 124.340 119.914 -0.230 0.000 2.472 117 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 117 V C -0.929 174.991 176.094 -0.290 0.000 1.037 117 V CA -0.845 61.398 62.300 -0.094 0.000 0.908 117 V CB 1.375 33.194 31.823 -0.006 0.000 0.985 117 V HN 0.705 nan 8.190 nan 0.000 0.454 118 Y N 2.625 123.008 120.300 0.138 0.000 2.478 118 Y HA 0.564 5.114 4.550 0.000 0.000 0.329 118 Y C 0.827 176.825 175.900 0.164 0.000 0.967 118 Y CA -0.583 57.574 58.100 0.094 0.000 1.255 118 Y CB 1.423 39.915 38.460 0.054 0.000 1.103 118 Y HN 0.806 nan 8.280 nan 0.000 0.497 119 T N 1.674 116.386 114.554 0.265 0.000 2.924 119 T HA 0.605 4.955 4.350 -0.000 0.000 0.291 119 T C -2.820 172.019 174.700 0.233 0.000 1.045 119 T CA -2.709 59.579 62.100 0.313 0.000 1.015 119 T CB 2.458 71.487 68.868 0.268 0.000 1.103 119 T HN 0.110 nan 8.240 nan 0.000 0.496 120 P HA 0.119 nan 4.420 nan 0.000 0.274 120 P C 0.311 177.687 177.300 0.126 0.000 1.264 120 P CA -0.211 62.975 63.100 0.143 0.000 0.795 120 P CB 0.629 32.397 31.700 0.114 0.000 1.064 121 D N 0.651 121.105 120.400 0.090 0.000 2.120 121 D HA -0.205 4.435 4.640 -0.000 0.000 0.191 121 D C 1.564 177.912 176.300 0.080 0.000 0.994 121 D CA 1.849 55.893 54.000 0.073 0.000 0.838 121 D CB -1.061 39.772 40.800 0.054 0.000 0.976 121 D HN 0.491 nan 8.370 nan 0.000 0.447 122 N N 1.750 120.501 118.700 0.085 0.000 2.104 122 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 122 N C 0.927 176.507 175.510 0.116 0.000 1.024 122 N CA 0.495 53.599 53.050 0.090 0.000 0.853 122 N CB -1.105 37.433 38.487 0.086 0.000 1.008 122 N HN 0.100 nan 8.380 nan 0.000 0.424 123 V N 1.172 121.179 119.914 0.155 0.000 2.740 123 V HA 0.055 4.175 4.120 -0.000 0.000 0.303 123 V C 0.025 176.194 176.094 0.124 0.000 1.054 123 V CA 0.137 62.539 62.300 0.170 0.000 1.106 123 V CB 0.361 32.350 31.823 0.278 0.000 0.957 123 V HN 0.228 nan 8.190 nan 0.000 0.486 124 D N 1.720 122.200 120.400 0.133 0.000 2.467 124 D HA 0.740 5.380 4.640 -0.000 0.000 0.245 124 D C -1.102 175.263 176.300 0.108 0.000 1.038 124 D CA -0.275 53.795 54.000 0.117 0.000 1.038 124 D CB 2.067 42.938 40.800 0.118 0.000 1.278 124 D HN 0.330 nan 8.370 nan 0.000 0.564 125 V N 0.876 120.838 119.914 0.080 0.000 2.569 125 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 125 V C -0.456 175.694 176.094 0.093 0.000 1.044 125 V CA -0.669 61.674 62.300 0.072 0.000 0.874 125 V CB 1.593 33.422 31.823 0.011 0.000 1.002 125 V HN 0.416 nan 8.190 nan 0.000 0.424 126 K N 3.396 123.885 120.400 0.149 0.000 2.409 126 K HA 0.859 5.179 4.320 -0.000 0.000 0.252 126 K C -1.747 174.973 176.600 0.199 0.000 1.036 126 K CA -0.956 55.392 56.287 0.102 0.000 0.871 126 K CB 2.904 35.417 32.500 0.022 0.000 1.374 126 K HN 0.730 nan 8.250 nan 0.000 0.459 127 Y N -1.878 118.447 120.300 0.042 0.000 2.592 127 Y HA 0.570 5.120 4.550 -0.000 0.000 0.334 127 Y C -1.520 174.428 175.900 0.080 0.000 1.136 127 Y CA -1.143 56.991 58.100 0.056 0.000 1.042 127 Y CB 1.476 39.948 38.460 0.019 0.000 1.325 127 Y HN 0.381 nan 8.280 nan 0.000 0.457 128 R N 2.235 122.911 120.500 0.293 0.000 2.621 128 R HA 0.739 5.079 4.340 -0.000 0.000 0.292 128 R C -1.956 174.570 176.300 0.377 0.000 0.969 128 R CA -1.023 55.205 56.100 0.213 0.000 0.887 128 R CB 2.349 32.733 30.300 0.140 0.000 1.180 128 R HN 0.768 nan 8.270 nan 0.000 0.450 129 V N 4.749 124.832 119.914 0.282 0.000 2.385 129 V HA 0.223 4.343 4.120 -0.000 0.000 0.269 129 V C -0.687 175.526 176.094 0.198 0.000 1.043 129 V CA -0.436 62.061 62.300 0.328 0.000 0.906 129 V CB 0.591 32.605 31.823 0.319 0.000 0.995 129 V HN 0.633 nan 8.190 nan 0.000 0.467 130 W N 4.477 125.823 121.300 0.076 0.000 2.351 130 W HA 0.568 5.228 4.660 -0.000 0.000 0.311 130 W C 0.290 176.809 176.519 0.001 0.000 1.168 130 W CA -0.795 56.570 57.345 0.033 0.000 1.200 130 W CB 0.972 30.451 29.460 0.032 0.000 1.221 130 W HN 0.345 nan 8.180 nan 0.000 0.519 131 K N 3.220 123.710 120.400 0.149 0.000 2.334 131 K HA 0.660 4.980 4.320 -0.000 0.000 0.265 131 K C -0.041 176.609 176.600 0.084 0.000 1.039 131 K CA -0.338 55.989 56.287 0.067 0.000 0.920 131 K CB 0.411 32.908 32.500 -0.004 0.000 1.160 131 K HN 0.457 nan 8.250 nan 0.000 0.451 132 A N 3.426 126.297 122.820 0.084 0.000 2.346 132 A HA 0.227 4.547 4.320 -0.000 0.000 0.255 132 A C -0.267 177.342 177.584 0.041 0.000 1.113 132 A CA -0.048 52.033 52.037 0.073 0.000 0.798 132 A CB 0.133 19.166 19.000 0.056 0.000 1.073 132 A HN 0.825 nan 8.150 nan 0.000 0.502 133 E N -1.196 119.027 120.200 0.038 0.000 2.232 133 E HA 0.279 4.629 4.350 -0.000 0.000 0.265 133 E C 0.174 176.783 176.600 0.016 0.000 1.001 133 E CA -0.612 55.802 56.400 0.023 0.000 0.870 133 E CB 1.031 30.747 29.700 0.025 0.000 1.175 133 E HN 0.662 nan 8.360 nan 0.000 0.407 134 E N 1.090 121.296 120.200 0.010 0.000 2.008 134 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 134 E C 0.027 176.632 176.600 0.008 0.000 0.986 134 E CA 1.060 57.464 56.400 0.007 0.000 0.807 134 E CB -0.144 29.558 29.700 0.004 0.000 0.766 134 E HN 0.336 nan 8.360 nan 0.000 0.450 135 K N 1.644 122.049 120.400 0.008 0.000 2.412 135 K HA 0.143 4.462 4.320 -0.000 0.000 0.281 135 K C -0.411 176.195 176.600 0.010 0.000 1.027 135 K CA 0.241 56.533 56.287 0.008 0.000 0.989 135 K CB 0.415 32.919 32.500 0.008 0.000 0.935 135 K HN -0.002 nan 8.250 nan 0.000 0.475 136 I N 4.277 124.853 120.570 0.009 0.000 2.306 136 I HA 0.096 4.265 4.170 -0.000 0.000 0.288 136 I C -0.067 176.055 176.117 0.008 0.000 1.036 136 I CA -0.725 60.580 61.300 0.009 0.000 1.221 136 I CB 0.928 38.933 38.000 0.008 0.000 1.385 136 I HN 0.696 nan 8.210 nan 0.000 0.472 137 D N 5.834 126.240 120.400 0.010 0.000 2.358 137 D HA 0.213 4.853 4.640 -0.000 0.000 0.244 137 D C -0.212 176.092 176.300 0.008 0.000 1.163 137 D CA -0.161 53.844 54.000 0.009 0.000 0.945 137 D CB 1.127 41.933 40.800 0.010 0.000 1.152 137 D HN 0.412 nan 8.370 nan 0.000 0.451 138 N N -0.365 118.339 118.700 0.007 0.000 2.405 138 N HA 0.382 5.122 4.740 -0.000 0.000 0.299 138 N C -0.909 174.604 175.510 0.006 0.000 1.075 138 N CA -0.448 52.605 53.050 0.006 0.000 0.884 138 N CB 1.999 40.489 38.487 0.005 0.000 1.194 138 N HN 0.356 nan 8.380 nan 0.000 0.491 139 A N 1.906 124.729 122.820 0.006 0.000 2.302 139 A HA 0.319 4.639 4.320 -0.000 0.000 0.295 139 A C 0.773 178.360 177.584 0.005 0.000 1.235 139 A CA -0.687 51.353 52.037 0.006 0.000 0.876 139 A CB -0.278 18.725 19.000 0.005 0.000 1.133 139 A HN 0.491 nan 8.150 nan 0.000 0.533 140 V N 1.713 121.630 119.914 0.005 0.000 2.872 140 V HA 0.280 4.400 4.120 -0.000 0.000 0.307 140 V C 0.374 176.471 176.094 0.004 0.000 1.072 140 V CA -0.190 62.112 62.300 0.004 0.000 1.148 140 V CB 0.801 32.627 31.823 0.004 0.000 0.954 140 V HN 0.562 nan 8.190 nan 0.000 0.490 141 V N 6.144 126.060 119.914 0.003 0.000 2.219 141 V HA 0.361 4.481 4.120 -0.000 0.000 0.267 141 V C 0.712 176.807 176.094 0.003 0.000 1.266 141 V CA -0.365 61.937 62.300 0.003 0.000 1.270 141 V CB -1.077 30.748 31.823 0.003 0.000 1.356 141 V HN 1.110 nan 8.190 nan 0.000 0.490 142 R N 0.000 120.502 120.500 0.003 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.102 56.100 0.003 0.000 0.921 142 R CB 0.000 30.302 30.300 0.003 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535