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 1a98_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVAISX XXXXXXXXXX XXXXXXXXGE GFIVIDDLVD TXXTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.698 176.600 0.164 0.000 1.382 3 E CA 0.000 56.475 56.400 0.125 0.000 0.976 3 E CB 0.000 29.747 29.700 0.079 0.000 0.812 4 K N 0.806 121.242 120.400 0.060 0.000 2.164 4 K HA 0.720 5.043 4.320 0.005 0.000 0.258 4 K C -1.436 175.123 176.600 -0.068 0.000 0.951 4 K CA -0.835 55.399 56.287 -0.088 0.000 0.844 4 K CB 1.238 33.544 32.500 -0.323 0.000 1.099 4 K HN 0.684 nan 8.250 nan 0.000 0.435 5 Y N 5.882 126.032 120.300 -0.250 0.000 2.376 5 Y HA 0.351 4.904 4.550 0.005 0.000 0.326 5 Y C -1.041 174.678 175.900 -0.301 0.000 0.970 5 Y CA -1.120 56.846 58.100 -0.223 0.000 1.248 5 Y CB 0.702 39.043 38.460 -0.198 0.000 1.117 5 Y HN 0.413 nan 8.280 nan 0.000 0.476 6 I N 7.430 127.677 120.570 -0.539 0.000 2.371 6 I HA 0.239 4.412 4.170 0.005 0.000 0.290 6 I C -0.467 175.339 176.117 -0.518 0.000 1.028 6 I CA -0.663 60.354 61.300 -0.472 0.000 1.345 6 I CB 1.046 38.824 38.000 -0.370 0.000 1.407 6 I HN 0.314 nan 8.210 nan 0.000 0.501 7 V N 6.017 125.692 119.914 -0.399 0.000 2.350 7 V HA 0.321 4.444 4.120 0.005 0.000 0.285 7 V C 0.552 176.455 176.094 -0.319 0.000 1.014 7 V CA -0.639 61.492 62.300 -0.281 0.000 0.831 7 V CB 1.583 33.291 31.823 -0.191 0.000 1.000 7 V HN 0.912 nan 8.190 nan 0.000 0.433 8 T N -0.045 114.372 114.554 -0.229 0.000 2.881 8 T HA 0.291 4.644 4.350 0.005 0.000 0.278 8 T C 0.818 175.436 174.700 -0.136 0.000 0.982 8 T CA -0.364 61.608 62.100 -0.212 0.000 0.989 8 T CB 1.062 69.869 68.868 -0.101 0.000 1.058 8 T HN 0.525 nan 8.240 nan 0.000 0.529 9 W N 0.423 121.699 121.300 -0.041 0.000 2.335 9 W HA -0.082 4.581 4.660 0.005 0.000 0.311 9 W C 2.158 178.667 176.519 -0.017 0.000 1.213 9 W CA 1.040 58.383 57.345 -0.002 0.000 1.274 9 W CB -0.345 29.124 29.460 0.016 0.000 1.148 9 W HN 0.724 nan 8.180 nan 0.000 0.498 10 D N -0.329 120.194 120.400 0.205 0.000 2.104 10 D HA -0.206 4.437 4.640 0.005 0.000 0.194 10 D C 2.106 178.400 176.300 -0.011 0.000 0.994 10 D CA 1.562 55.610 54.000 0.081 0.000 0.830 10 D CB -0.559 40.265 40.800 0.040 0.000 0.959 10 D HN 0.082 nan 8.370 nan 0.000 0.452 11 M N 0.083 119.641 119.600 -0.070 0.000 2.132 11 M HA -0.065 4.419 4.480 0.005 0.000 0.263 11 M C 2.339 178.411 176.300 -0.379 0.000 1.065 11 M CA 0.589 55.739 55.300 -0.251 0.000 1.122 11 M CB -0.968 31.519 32.600 -0.189 0.000 1.365 11 M HN 0.056 nan 8.290 nan 0.000 0.411 12 L N 0.647 121.832 121.223 -0.063 0.000 2.046 12 L HA -0.201 4.142 4.340 0.005 0.000 0.208 12 L C 2.503 179.419 176.870 0.078 0.000 1.077 12 L CA 1.910 56.809 54.840 0.099 0.000 0.747 12 L CB -0.795 41.374 42.059 0.183 0.000 0.896 12 L HN 0.382 nan 8.230 nan 0.000 0.432 13 Q N -0.549 119.302 119.800 0.084 0.000 2.084 13 Q HA -0.207 4.136 4.340 0.005 0.000 0.202 13 Q C 2.253 178.262 176.000 0.015 0.000 0.978 13 Q CA 2.197 58.048 55.803 0.080 0.000 0.844 13 Q CB -0.181 28.612 28.738 0.091 0.000 0.898 13 Q HN 0.666 nan 8.270 nan 0.000 0.426 14 I N -0.314 120.218 120.570 -0.064 0.000 2.179 14 I HA -0.306 3.868 4.170 0.005 0.000 0.242 14 I C 1.951 178.056 176.117 -0.019 0.000 1.088 14 I CA 1.521 62.777 61.300 -0.073 0.000 1.357 14 I CB -0.376 37.541 38.000 -0.139 0.000 1.051 14 I HN 0.362 nan 8.210 nan 0.000 0.409 15 H N 0.349 119.412 119.070 -0.013 0.000 2.321 15 H HA -0.138 4.421 4.556 0.005 0.000 0.300 15 H C 2.388 177.676 175.328 -0.068 0.000 1.087 15 H CA 1.047 57.051 56.048 -0.074 0.000 1.319 15 H CB -0.074 29.585 29.762 -0.171 0.000 1.379 15 H HN 0.378 nan 8.280 nan 0.000 0.501 16 A N 1.304 124.177 122.820 0.089 0.000 1.902 16 A HA -0.188 4.136 4.320 0.005 0.000 0.217 16 A C 2.255 179.858 177.584 0.031 0.000 1.181 16 A CA 1.433 53.500 52.037 0.051 0.000 0.623 16 A CB -0.355 18.689 19.000 0.074 0.000 0.818 16 A HN 0.328 nan 8.150 nan 0.000 0.443 17 R N -0.639 119.880 120.500 0.033 0.000 2.096 17 R HA -0.112 4.231 4.340 0.005 0.000 0.235 17 R C 2.337 178.649 176.300 0.019 0.000 1.127 17 R CA 1.550 57.664 56.100 0.023 0.000 0.968 17 R CB -0.245 30.067 30.300 0.020 0.000 0.861 17 R HN 0.594 nan 8.270 nan 0.000 0.440 18 K N 0.788 121.201 120.400 0.022 0.000 2.057 18 K HA -0.153 4.170 4.320 0.005 0.000 0.206 18 K C 2.056 178.654 176.600 -0.003 0.000 1.050 18 K CA 1.006 57.300 56.287 0.012 0.000 0.935 18 K CB -0.095 32.416 32.500 0.018 0.000 0.715 18 K HN 0.007 nan 8.250 nan 0.000 0.439 19 L N 1.069 122.285 121.223 -0.012 0.000 2.046 19 L HA -0.107 4.236 4.340 0.005 0.000 0.208 19 L C 2.159 179.026 176.870 -0.004 0.000 1.077 19 L CA 2.086 56.910 54.840 -0.026 0.000 0.747 19 L CB -0.782 41.251 42.059 -0.043 0.000 0.896 19 L HN 0.220 nan 8.230 nan 0.000 0.432 20 A N -0.647 122.174 122.820 0.002 0.000 1.883 20 A HA -0.256 4.067 4.320 0.005 0.000 0.217 20 A C 2.460 180.066 177.584 0.037 0.000 1.186 20 A CA 2.421 54.466 52.037 0.013 0.000 0.624 20 A CB -1.285 17.723 19.000 0.015 0.000 0.822 20 A HN 0.682 nan 8.150 nan 0.000 0.444 21 S N -0.634 115.084 115.700 0.030 0.000 2.419 21 S HA -0.159 4.315 4.470 0.005 0.000 0.233 21 S C 1.888 176.513 174.600 0.042 0.000 1.016 21 S CA 1.262 59.482 58.200 0.034 0.000 0.974 21 S CB -0.389 62.824 63.200 0.021 0.000 0.786 21 S HN 0.597 nan 8.310 nan 0.000 0.492 22 R N 0.490 121.013 120.500 0.039 0.000 2.275 22 R HA 0.287 4.630 4.340 0.005 0.000 0.199 22 R C 1.169 177.530 176.300 0.101 0.000 0.989 22 R CA 0.399 56.527 56.100 0.047 0.000 1.016 22 R CB -0.147 30.164 30.300 0.019 0.000 0.918 22 R HN 0.452 nan 8.270 nan 0.000 0.473 23 L N 0.655 121.958 121.223 0.133 0.000 2.667 23 L HA 0.211 4.554 4.340 0.005 0.000 0.232 23 L C 0.218 177.302 176.870 0.357 0.000 1.138 23 L CA -0.397 54.605 54.840 0.271 0.000 0.921 23 L CB 0.211 42.369 42.059 0.166 0.000 1.180 23 L HN 0.093 nan 8.230 nan 0.000 0.487 24 M N 0.782 120.490 119.600 0.179 0.000 2.240 24 M HA 0.243 4.726 4.480 0.005 0.000 0.333 24 M C -2.039 174.288 176.300 0.044 0.000 1.110 24 M CA -1.497 53.873 55.300 0.117 0.000 1.173 24 M CB -0.314 32.324 32.600 0.063 0.000 1.458 24 M HN -0.233 nan 8.290 nan 0.000 0.458 25 P HA 0.192 nan 4.420 nan 0.000 0.278 25 P C 0.357 177.655 177.300 -0.004 0.000 1.238 25 P CA -0.231 62.857 63.100 -0.020 0.000 0.794 25 P CB 0.515 32.175 31.700 -0.068 0.000 0.955 26 S N 0.608 116.346 115.700 0.063 0.000 2.423 26 S HA -0.164 4.309 4.470 0.005 0.000 0.231 26 S C 1.266 175.900 174.600 0.057 0.000 1.014 26 S CA 0.981 59.271 58.200 0.150 0.000 0.965 26 S CB -0.761 62.511 63.200 0.120 0.000 0.785 26 S HN 0.420 nan 8.310 nan 0.000 0.495 27 E N 2.019 122.195 120.200 -0.040 0.000 2.401 27 E HA -0.153 4.200 4.350 0.005 0.000 0.199 27 E C 2.108 178.605 176.600 -0.171 0.000 1.023 27 E CA 1.106 57.459 56.400 -0.077 0.000 0.859 27 E CB -0.405 29.253 29.700 -0.071 0.000 0.780 27 E HN 0.954 nan 8.360 nan 0.000 0.523 28 Q N -0.698 118.893 119.800 -0.348 0.000 2.451 28 Q HA -0.049 4.294 4.340 0.005 0.000 0.206 28 Q C -0.226 175.392 176.000 -0.636 0.000 0.947 28 Q CA 0.186 55.650 55.803 -0.565 0.000 0.937 28 Q CB 0.008 28.259 28.738 -0.812 0.000 1.025 28 Q HN 0.246 nan 8.270 nan 0.000 0.511 29 W N 0.346 121.584 121.300 -0.104 0.000 2.433 29 W HA 0.538 5.200 4.660 0.003 0.000 0.315 29 W C 1.005 177.393 176.519 -0.219 0.000 1.087 29 W CA -0.448 56.807 57.345 -0.150 0.000 1.205 29 W CB 1.512 30.906 29.460 -0.110 0.000 1.288 29 W HN -0.095 nan 8.180 nan 0.000 0.504 30 K N 2.116 122.432 120.400 -0.140 0.000 2.137 30 K HA 0.505 4.828 4.320 0.005 0.000 0.202 30 K C 0.820 177.148 176.600 -0.454 0.000 1.052 30 K CA 1.218 57.271 56.287 -0.389 0.000 0.961 30 K CB -0.295 31.796 32.500 -0.681 0.000 0.741 30 K HN 0.775 nan 8.250 nan 0.000 0.452 31 G N -1.455 107.016 108.800 -0.548 0.000 2.488 31 G HA2 0.526 4.489 3.960 0.005 0.000 0.301 31 G HA3 0.526 4.489 3.960 0.005 0.000 0.301 31 G C -1.813 173.093 174.900 0.010 0.000 1.339 31 G CA -0.470 44.522 45.100 -0.179 0.000 0.803 31 G HN 0.198 nan 8.290 nan 0.000 0.482 32 I N 0.455 121.089 120.570 0.106 0.000 2.533 32 I HA 0.442 4.615 4.170 0.005 0.000 0.290 32 I C -0.797 175.347 176.117 0.044 0.000 1.056 32 I CA -0.677 60.646 61.300 0.039 0.000 1.057 32 I CB 2.287 40.260 38.000 -0.046 0.000 1.240 32 I HN 0.233 nan 8.210 nan 0.000 0.423 33 I N 5.433 125.996 120.570 -0.011 0.000 2.355 33 I HA 0.536 4.709 4.170 0.005 0.000 0.288 33 I C 0.197 176.264 176.117 -0.084 0.000 0.999 33 I CA -0.450 60.792 61.300 -0.097 0.000 1.163 33 I CB 1.713 39.536 38.000 -0.295 0.000 1.316 33 I HN 0.579 nan 8.210 nan 0.000 0.454 34 A N 6.487 129.268 122.820 -0.065 0.000 2.305 34 A HA 0.685 5.008 4.320 0.005 0.000 0.322 34 A C -0.353 177.211 177.584 -0.033 0.000 1.187 34 A CA -0.489 51.523 52.037 -0.041 0.000 0.825 34 A CB 1.041 20.010 19.000 -0.051 0.000 1.164 34 A HN 0.470 nan 8.150 nan 0.000 0.498 35 V N 3.043 122.952 119.914 -0.007 0.000 2.385 35 V HA 0.176 4.299 4.120 0.005 0.000 0.269 35 V C 0.660 176.746 176.094 -0.013 0.000 1.043 35 V CA -0.288 62.012 62.300 0.001 0.000 0.906 35 V CB 0.773 32.614 31.823 0.029 0.000 0.995 35 V HN 0.905 nan 8.190 nan 0.000 0.467 36 S N 5.279 120.964 115.700 -0.025 0.000 2.549 36 S HA 0.168 4.641 4.470 0.005 0.000 0.286 36 S C 1.164 175.745 174.600 -0.032 0.000 1.314 36 S CA -0.193 57.980 58.200 -0.044 0.000 1.062 36 S CB 0.630 63.809 63.200 -0.035 0.000 0.865 36 S HN 0.713 nan 8.310 nan 0.000 0.498 37 R N 1.956 122.419 120.500 -0.061 0.000 2.250 37 R HA 0.111 4.455 4.340 0.005 0.000 0.194 37 R C 2.461 178.605 176.300 -0.259 0.000 0.927 37 R CA 0.437 56.448 56.100 -0.150 0.000 1.052 37 R CB -0.331 29.866 30.300 -0.172 0.000 1.055 37 R HN 0.740 nan 8.270 nan 0.000 0.537 38 G N 0.656 109.361 108.800 -0.158 0.000 2.485 38 G HA2 -0.245 3.718 3.960 0.005 0.000 0.221 38 G HA3 -0.245 3.718 3.960 0.005 0.000 0.221 38 G C 1.273 176.120 174.900 -0.089 0.000 1.115 38 G CA 1.063 46.091 45.100 -0.120 0.000 0.751 38 G HN 0.435 nan 8.290 nan 0.000 0.567 39 G N -0.009 108.764 108.800 -0.046 0.000 2.777 39 G HA2 0.287 4.250 3.960 0.005 0.000 0.211 39 G HA3 0.287 4.250 3.960 0.005 0.000 0.211 39 G C 1.770 176.640 174.900 -0.050 0.000 1.149 39 G CA 1.112 46.211 45.100 -0.002 0.000 0.785 39 G HN 0.664 nan 8.290 nan 0.000 0.536 40 L N 0.459 121.607 121.223 -0.126 0.000 1.955 40 L HA 0.004 4.347 4.340 0.005 0.000 0.213 40 L C 3.036 179.863 176.870 -0.071 0.000 1.072 40 L CA 2.522 57.293 54.840 -0.115 0.000 0.755 40 L CB -1.520 40.446 42.059 -0.155 0.000 0.888 40 L HN 0.180 nan 8.230 nan 0.000 0.432 41 V N -0.228 119.634 119.914 -0.087 0.000 2.255 41 V HA -0.206 3.917 4.120 0.005 0.000 0.247 41 V C 0.768 176.938 176.094 0.125 0.000 1.051 41 V CA 2.591 64.936 62.300 0.074 0.000 1.018 41 V CB -1.632 30.348 31.823 0.261 0.000 0.641 41 V HN 0.539 nan 8.190 nan 0.000 0.445 42 P HA -0.088 nan 4.420 nan 0.000 0.218 42 P C 1.668 179.002 177.300 0.057 0.000 1.149 42 P CA 1.711 64.889 63.100 0.130 0.000 0.817 42 P CB -0.282 31.506 31.700 0.146 0.000 0.785 43 G N 0.122 108.936 108.800 0.023 0.000 2.402 43 G HA2 -0.218 3.745 3.960 0.005 0.000 0.216 43 G HA3 -0.218 3.745 3.960 0.005 0.000 0.216 43 G C 1.622 176.513 174.900 -0.015 0.000 1.162 43 G CA 0.821 45.915 45.100 -0.011 0.000 0.777 43 G HN 0.295 nan 8.290 nan 0.000 0.539 44 A N 0.443 123.260 122.820 -0.005 0.000 1.930 44 A HA 0.154 4.477 4.320 0.005 0.000 0.217 44 A C 2.416 180.007 177.584 0.010 0.000 1.175 44 A CA 1.065 53.098 52.037 -0.006 0.000 0.627 44 A CB -0.306 18.692 19.000 -0.003 0.000 0.815 44 A HN 0.357 nan 8.150 nan 0.000 0.443 45 L N -0.694 120.550 121.223 0.034 0.000 2.027 45 L HA -0.149 4.194 4.340 0.005 0.000 0.206 45 L C 2.585 179.467 176.870 0.021 0.000 1.074 45 L CA 0.998 55.862 54.840 0.040 0.000 0.745 45 L CB -0.624 41.480 42.059 0.075 0.000 0.898 45 L HN 0.358 nan 8.230 nan 0.000 0.433 46 L N -0.165 121.063 121.223 0.008 0.000 2.012 46 L HA -0.239 4.104 4.340 0.005 0.000 0.210 46 L C 2.942 179.803 176.870 -0.015 0.000 1.073 46 L CA 1.354 56.185 54.840 -0.014 0.000 0.748 46 L CB -0.811 41.219 42.059 -0.047 0.000 0.891 46 L HN 0.279 nan 8.230 nan 0.000 0.431 47 A N -0.167 122.643 122.820 -0.017 0.000 1.908 47 A HA -0.260 4.063 4.320 0.005 0.000 0.218 47 A C 2.468 180.055 177.584 0.006 0.000 1.181 47 A CA 1.775 53.806 52.037 -0.009 0.000 0.627 47 A CB -0.614 18.376 19.000 -0.016 0.000 0.818 47 A HN 0.291 nan 8.150 nan 0.000 0.445 48 R N -0.304 120.200 120.500 0.007 0.000 2.092 48 R HA -0.112 4.231 4.340 0.005 0.000 0.231 48 R C 1.617 177.926 176.300 0.015 0.000 1.119 48 R CA 1.666 57.773 56.100 0.011 0.000 0.970 48 R CB -0.345 29.961 30.300 0.009 0.000 0.864 48 R HN 0.530 nan 8.270 nan 0.000 0.440 49 E N 0.520 120.729 120.200 0.016 0.000 2.152 49 E HA -0.080 4.273 4.350 0.005 0.000 0.192 49 E C 2.090 178.707 176.600 0.027 0.000 0.983 49 E CA 0.738 57.150 56.400 0.020 0.000 0.818 49 E CB -0.039 29.672 29.700 0.019 0.000 0.758 49 E HN 0.373 nan 8.360 nan 0.000 0.467 50 L N -0.932 120.309 121.223 0.030 0.000 2.307 50 L HA 0.152 4.495 4.340 0.005 0.000 0.211 50 L C 1.435 178.336 176.870 0.051 0.000 1.099 50 L CA 0.668 55.539 54.840 0.053 0.000 0.816 50 L CB 0.071 42.169 42.059 0.065 0.000 0.952 50 L HN 0.262 nan 8.230 nan 0.000 0.455 51 G N 0.615 109.437 108.800 0.036 0.000 2.148 51 G HA2 -0.214 3.749 3.960 0.005 0.000 0.203 51 G HA3 -0.214 3.749 3.960 0.005 0.000 0.203 51 G C 0.160 175.081 174.900 0.036 0.000 0.993 51 G CA -0.525 44.595 45.100 0.033 0.000 0.661 51 G HN 0.197 nan 8.290 nan 0.000 0.518 52 I N 1.239 121.831 120.570 0.037 0.000 2.363 52 I HA 0.379 4.552 4.170 0.005 0.000 0.292 52 I C 2.010 178.154 176.117 0.044 0.000 1.075 52 I CA 0.185 61.510 61.300 0.041 0.000 1.333 52 I CB 0.727 38.747 38.000 0.032 0.000 1.415 52 I HN 0.262 nan 8.210 nan 0.000 0.502 53 R N 4.290 124.827 120.500 0.061 0.000 2.148 53 R HA -0.117 4.226 4.340 0.005 0.000 0.227 53 R C 0.652 177.027 176.300 0.124 0.000 1.103 53 R CA 1.355 57.500 56.100 0.075 0.000 0.983 53 R CB -0.807 29.535 30.300 0.069 0.000 0.874 53 R HN 0.761 nan 8.270 nan 0.000 0.451 54 H N -1.454 117.631 119.070 0.025 0.000 2.600 54 H HA 0.607 5.168 4.556 0.008 0.000 0.357 54 H C -1.585 173.766 175.328 0.039 0.000 1.106 54 H CA -0.715 55.352 56.048 0.032 0.000 1.193 54 H CB 2.268 32.054 29.762 0.040 0.000 1.594 54 H HN -0.003 nan 8.280 nan 0.000 0.526 55 V N 5.430 125.027 119.914 -0.529 0.000 2.417 55 V HA 0.229 4.352 4.120 0.005 0.000 0.291 55 V C -0.071 175.730 176.094 -0.489 0.000 1.024 55 V CA -0.836 61.258 62.300 -0.344 0.000 0.861 55 V CB 1.473 33.175 31.823 -0.200 0.000 0.985 55 V HN 0.837 nan 8.190 nan 0.000 0.436 56 D N 2.667 122.952 120.400 -0.191 0.000 2.294 56 D HA 0.560 5.204 4.640 0.005 0.000 0.250 56 D C 0.016 176.274 176.300 -0.071 0.000 1.058 56 D CA 0.077 54.033 54.000 -0.073 0.000 0.950 56 D CB 2.304 43.133 40.800 0.049 0.000 1.158 56 D HN 0.701 nan 8.370 nan 0.000 0.453 57 T N -2.051 112.482 114.554 -0.035 0.000 2.893 57 T HA 0.672 5.025 4.350 0.005 0.000 0.291 57 T C -0.092 174.605 174.700 -0.004 0.000 1.028 57 T CA -0.767 61.314 62.100 -0.032 0.000 0.995 57 T CB 1.523 70.371 68.868 -0.034 0.000 1.051 57 T HN 0.217 nan 8.240 nan 0.000 0.470 58 V N -1.951 117.963 119.914 -0.001 0.000 3.167 58 V HA 1.048 5.171 4.120 0.005 0.000 0.310 58 V C -0.731 175.371 176.094 0.014 0.000 1.207 58 V CA -1.508 60.808 62.300 0.027 0.000 1.059 58 V CB 1.325 33.197 31.823 0.082 0.000 1.079 58 V HN 1.579 nan 8.190 nan 0.000 0.446 59 A N 0.380 123.209 122.820 0.016 0.000 2.466 59 A HA 0.909 5.232 4.320 0.005 0.000 0.284 59 A C -0.387 177.198 177.584 0.003 0.000 1.049 59 A CA 0.087 52.128 52.037 0.006 0.000 0.760 59 A CB 0.897 19.898 19.000 0.001 0.000 1.274 59 A HN 2.410 nan 8.150 nan 0.000 0.412 60 I N 0.757 121.328 120.570 0.001 0.000 3.021 60 I HA 0.831 5.005 4.170 0.005 0.000 0.303 60 I C 1.120 177.232 176.117 -0.008 0.000 1.044 60 I CA -0.014 61.280 61.300 -0.009 0.000 1.266 60 I CB -0.089 37.903 38.000 -0.013 0.000 1.447 60 I HN 1.546 nan 8.210 nan 0.000 0.593 82 E N -0.249 120.156 120.200 0.342 0.000 2.360 82 E HA 0.610 4.963 4.350 0.005 0.000 0.269 82 E C 1.429 178.229 176.600 0.333 0.000 1.022 82 E CA 0.180 56.756 56.400 0.293 0.000 0.887 82 E CB 0.998 30.807 29.700 0.182 0.000 0.990 82 E HN 2.298 nan 8.360 nan 0.000 0.426 83 G N 0.747 109.717 108.800 0.283 0.000 2.176 83 G HA2 -0.204 3.759 3.960 0.005 0.000 0.253 83 G HA3 -0.204 3.759 3.960 0.005 0.000 0.253 83 G C 0.095 175.155 174.900 0.267 0.000 0.979 83 G CA 0.256 45.479 45.100 0.206 0.000 0.641 83 G HN 0.645 nan 8.290 nan 0.000 0.530 84 F N 0.605 120.726 119.950 0.284 0.000 2.397 84 F HA 0.716 5.244 4.527 0.002 0.000 0.331 84 F C 0.894 176.725 175.800 0.051 0.000 1.090 84 F CA -0.959 57.125 58.000 0.141 0.000 1.065 84 F CB 1.259 40.268 39.000 0.015 0.000 1.184 84 F HN -0.059 nan 8.300 nan 0.000 0.499 85 I N 3.456 124.051 120.570 0.042 0.000 2.354 85 I HA 0.352 4.525 4.170 0.005 0.000 0.292 85 I C -0.964 175.125 176.117 -0.047 0.000 0.989 85 I CA -0.855 60.357 61.300 -0.147 0.000 1.188 85 I CB 1.477 39.205 38.000 -0.452 0.000 1.342 85 I HN 0.140 nan 8.210 nan 0.000 0.457 86 V N 7.617 127.535 119.914 0.007 0.000 2.370 86 V HA 0.448 4.571 4.120 0.005 0.000 0.283 86 V C -0.116 176.078 176.094 0.167 0.000 1.023 86 V CA -0.502 61.805 62.300 0.010 0.000 0.857 86 V CB 1.947 33.729 31.823 -0.067 0.000 0.985 86 V HN 0.544 nan 8.190 nan 0.000 0.443 87 I N 3.684 124.314 120.570 0.101 0.000 2.569 87 I HA 0.705 4.878 4.170 0.005 0.000 0.296 87 I C -1.353 174.861 176.117 0.163 0.000 1.028 87 I CA -0.220 61.153 61.300 0.122 0.000 1.082 87 I CB 2.233 40.249 38.000 0.025 0.000 1.264 87 I HN 0.643 nan 8.210 nan 0.000 0.429 88 D N 3.851 124.366 120.400 0.192 0.000 2.756 88 D HA 0.195 4.838 4.640 0.005 0.000 0.226 88 D C 0.214 176.614 176.300 0.166 0.000 1.186 88 D CA -0.334 53.783 54.000 0.194 0.000 0.845 88 D CB 1.885 42.866 40.800 0.301 0.000 1.610 88 D HN 0.621 nan 8.370 nan 0.000 0.465 89 D N 1.850 122.380 120.400 0.217 0.000 2.097 89 D HA -0.094 4.549 4.640 0.005 0.000 0.195 89 D C 0.619 177.104 176.300 0.308 0.000 0.989 89 D CA 0.793 54.984 54.000 0.317 0.000 0.827 89 D CB 0.321 41.420 40.800 0.498 0.000 0.966 89 D HN 0.232 nan 8.370 nan 0.000 0.456 90 L N -0.647 120.717 121.223 0.235 0.000 2.466 90 L HA 0.503 4.847 4.340 0.005 0.000 0.258 90 L C -1.844 175.091 176.870 0.109 0.000 0.973 90 L CA -1.165 53.783 54.840 0.180 0.000 0.826 90 L CB 2.642 44.795 42.059 0.156 0.000 1.372 90 L HN -0.132 nan 8.230 nan 0.000 0.409 91 V N 4.198 124.138 119.914 0.043 0.000 2.304 91 V HA 0.438 4.562 4.120 0.005 0.000 0.278 91 V C -0.349 175.742 176.094 -0.004 0.000 1.018 91 V CA -0.059 62.259 62.300 0.031 0.000 0.814 91 V CB 1.100 32.908 31.823 -0.025 0.000 1.021 91 V HN 1.018 nan 8.190 nan 0.000 0.440 92 D N 3.853 124.263 120.400 0.018 0.000 2.468 92 D HA 0.132 4.775 4.640 0.005 0.000 0.243 92 D C 0.916 177.215 176.300 -0.001 0.000 0.994 92 D CA 1.182 55.179 54.000 -0.004 0.000 0.932 92 D CB 0.629 41.431 40.800 0.003 0.000 1.078 92 D HN 0.581 nan 8.370 nan 0.000 0.473 97 A N 1.445 124.304 122.820 0.065 0.000 1.917 97 A HA 0.322 4.645 4.320 0.005 0.000 0.219 97 A C 2.746 180.314 177.584 -0.026 0.000 1.182 97 A CA 3.058 55.143 52.037 0.080 0.000 0.633 97 A CB -1.288 17.881 19.000 0.281 0.000 0.819 97 A HN 1.488 nan 8.150 nan 0.000 0.448 98 V N -0.801 119.114 119.914 0.003 0.000 2.255 98 V HA -0.034 4.089 4.120 0.005 0.000 0.247 98 V C 2.860 178.926 176.094 -0.048 0.000 1.051 98 V CA 3.311 65.604 62.300 -0.012 0.000 1.018 98 V CB -1.511 30.311 31.823 -0.001 0.000 0.641 98 V HN 0.658 nan 8.190 nan 0.000 0.445 99 A N -0.225 122.562 122.820 -0.055 0.000 1.908 99 A HA -0.184 4.139 4.320 0.005 0.000 0.218 99 A C 2.296 179.820 177.584 -0.101 0.000 1.181 99 A CA 2.018 54.013 52.037 -0.070 0.000 0.627 99 A CB -0.616 18.351 19.000 -0.056 0.000 0.818 99 A HN 0.691 nan 8.150 nan 0.000 0.445 100 I N -1.189 119.293 120.570 -0.147 0.000 2.179 100 I HA -0.245 3.928 4.170 0.005 0.000 0.242 100 I C 2.668 178.713 176.117 -0.119 0.000 1.088 100 I CA 1.073 62.263 61.300 -0.183 0.000 1.357 100 I CB -0.368 37.303 38.000 -0.548 0.000 1.051 100 I HN 0.194 nan 8.210 nan 0.000 0.409 101 R N 0.974 121.401 120.500 -0.123 0.000 2.120 101 R HA -0.167 4.176 4.340 0.005 0.000 0.234 101 R C 2.352 178.632 176.300 -0.033 0.000 1.123 101 R CA 1.765 57.843 56.100 -0.038 0.000 0.975 101 R CB -1.003 29.296 30.300 -0.001 0.000 0.866 101 R HN 0.554 nan 8.270 nan 0.000 0.446 102 E N 0.284 120.445 120.200 -0.065 0.000 2.072 102 E HA -0.059 4.294 4.350 0.005 0.000 0.190 102 E C 2.251 178.764 176.600 -0.144 0.000 0.982 102 E CA 1.728 58.080 56.400 -0.080 0.000 0.803 102 E CB -0.793 28.862 29.700 -0.076 0.000 0.755 102 E HN 0.398 nan 8.360 nan 0.000 0.453 103 M N -0.584 118.877 119.600 -0.232 0.000 2.132 103 M HA 0.289 4.773 4.480 0.005 0.000 0.263 103 M C 0.939 176.833 176.300 -0.677 0.000 1.065 103 M CA 1.286 56.286 55.300 -0.500 0.000 1.122 103 M CB -0.568 31.640 32.600 -0.653 0.000 1.365 103 M HN 0.491 nan 8.290 nan 0.000 0.411 104 Y N -0.702 119.554 120.300 -0.073 0.000 2.749 104 Y HA 0.461 5.013 4.550 0.004 0.000 0.343 104 Y C -2.108 173.786 175.900 -0.010 0.000 1.015 104 Y CA -2.664 55.408 58.100 -0.046 0.000 1.270 104 Y CB 0.679 39.103 38.460 -0.060 0.000 1.097 104 Y HN 0.170 nan 8.280 nan 0.000 0.571 105 P HA -0.060 nan 4.420 nan 0.000 0.222 105 P C 1.437 178.816 177.300 0.132 0.000 1.153 105 P CA 1.399 64.554 63.100 0.091 0.000 0.798 105 P CB 0.436 32.167 31.700 0.053 0.000 0.796 106 K N -1.045 119.453 120.400 0.164 0.000 2.372 106 K HA 0.587 4.910 4.320 0.005 0.000 0.200 106 K C 0.898 177.647 176.600 0.249 0.000 1.022 106 K CA 0.388 56.787 56.287 0.187 0.000 1.125 106 K CB -0.622 31.978 32.500 0.167 0.000 0.855 106 K HN 0.230 nan 8.250 nan 0.000 0.524 107 A N 0.464 123.439 122.820 0.259 0.000 2.304 107 A HA 0.514 4.838 4.320 0.005 0.000 0.271 107 A C -0.315 177.457 177.584 0.314 0.000 1.091 107 A CA -0.288 51.916 52.037 0.279 0.000 0.812 107 A CB 0.060 19.164 19.000 0.174 0.000 1.056 107 A HN 0.566 nan 8.150 nan 0.000 0.489 108 H N 1.301 120.491 119.070 0.201 0.000 2.908 108 H HA 0.371 4.931 4.556 0.006 0.000 0.269 108 H C -1.012 174.405 175.328 0.149 0.000 1.303 108 H CA -0.694 55.455 56.048 0.168 0.000 1.341 108 H CB -0.253 29.577 29.762 0.114 0.000 1.519 108 H HN 0.424 nan 8.280 nan 0.000 0.505 109 F N 6.984 126.845 119.950 -0.149 0.000 2.471 109 F HA 0.317 4.846 4.527 0.005 0.000 0.365 109 F C -0.594 175.070 175.800 -0.225 0.000 1.095 109 F CA -0.733 57.184 58.000 -0.138 0.000 1.174 109 F CB -0.354 38.616 39.000 -0.050 0.000 1.105 109 F HN 0.284 nan 8.300 nan 0.000 0.535 110 V N 2.801 122.559 119.914 -0.260 0.000 2.962 110 V HA 0.940 5.063 4.120 0.005 0.000 0.313 110 V C -0.573 175.324 176.094 -0.328 0.000 1.099 110 V CA -0.404 61.677 62.300 -0.365 0.000 0.971 110 V CB 1.532 33.225 31.823 -0.216 0.000 1.028 110 V HN 0.880 nan 8.190 nan 0.000 0.430 111 T N -0.034 114.364 114.554 -0.261 0.000 2.883 111 T HA 0.633 4.986 4.350 0.005 0.000 0.301 111 T C 0.486 175.137 174.700 -0.082 0.000 1.158 111 T CA -0.701 61.314 62.100 -0.141 0.000 1.007 111 T CB 1.851 70.616 68.868 -0.172 0.000 1.186 111 T HN 0.484 nan 8.240 nan 0.000 0.499 112 I N -0.529 119.999 120.570 -0.069 0.000 2.235 112 I HA 0.221 4.394 4.170 0.005 0.000 0.241 112 I C 0.455 176.309 176.117 -0.438 0.000 1.085 112 I CA 0.893 62.035 61.300 -0.263 0.000 1.378 112 I CB -0.704 37.122 38.000 -0.289 0.000 1.076 112 I HN 0.535 nan 8.210 nan 0.000 0.415 113 F N 0.107 120.051 119.950 -0.011 0.000 2.523 113 F HA 0.687 5.217 4.527 0.006 0.000 0.329 113 F C 0.144 175.867 175.800 -0.127 0.000 1.061 113 F CA -0.863 57.097 58.000 -0.067 0.000 0.967 113 F CB 1.504 40.451 39.000 -0.089 0.000 1.218 113 F HN -0.097 nan 8.300 nan 0.000 0.480 114 A N 1.840 124.642 122.820 -0.030 0.000 2.513 114 A HA 0.609 4.932 4.320 0.005 0.000 0.296 114 A C -1.128 176.308 177.584 -0.248 0.000 1.052 114 A CA -0.994 50.892 52.037 -0.252 0.000 0.714 114 A CB 1.396 20.000 19.000 -0.659 0.000 1.279 114 A HN 0.710 nan 8.150 nan 0.000 0.397 115 K N 1.941 122.231 120.400 -0.183 0.000 2.177 115 K HA 0.453 4.776 4.320 0.005 0.000 0.238 115 K C -1.812 174.694 176.600 -0.156 0.000 1.015 115 K CA -1.946 54.253 56.287 -0.147 0.000 0.922 115 K CB 0.925 33.367 32.500 -0.097 0.000 1.127 115 K HN 0.287 nan 8.250 nan 0.000 0.469 116 P HA -0.207 nan 4.420 nan 0.000 0.215 116 P C 0.883 178.135 177.300 -0.079 0.000 1.153 116 P CA 1.456 64.501 63.100 -0.092 0.000 0.853 116 P CB 0.094 31.758 31.700 -0.061 0.000 0.788 117 A N -0.187 122.595 122.820 -0.064 0.000 1.877 117 A HA -0.079 4.244 4.320 0.005 0.000 0.216 117 A C 2.445 180.001 177.584 -0.045 0.000 1.186 117 A CA 2.144 54.154 52.037 -0.044 0.000 0.620 117 A CB -1.824 17.157 19.000 -0.031 0.000 0.822 117 A HN 0.309 nan 8.150 nan 0.000 0.443 118 G N -1.510 107.252 108.800 -0.063 0.000 2.712 118 G HA2 -0.044 3.919 3.960 0.005 0.000 0.212 118 G HA3 -0.044 3.919 3.960 0.005 0.000 0.212 118 G C 1.486 176.321 174.900 -0.109 0.000 1.142 118 G CA 0.619 45.684 45.100 -0.057 0.000 0.789 118 G HN 0.526 nan 8.290 nan 0.000 0.535 119 R N 0.906 121.304 120.500 -0.170 0.000 2.133 119 R HA -0.114 4.230 4.340 0.005 0.000 0.247 119 R C -0.504 175.736 176.300 -0.101 0.000 1.151 119 R CA 1.512 57.469 56.100 -0.238 0.000 0.971 119 R CB -0.656 29.494 30.300 -0.250 0.000 0.866 119 R HN 0.288 nan 8.270 nan 0.000 0.447 120 P HA 0.015 nan 4.420 nan 0.000 0.241 120 P C 0.616 177.929 177.300 0.022 0.000 1.191 120 P CA 0.739 63.839 63.100 0.001 0.000 0.771 120 P CB 0.181 31.885 31.700 0.006 0.000 0.929 121 L N -1.451 119.784 121.223 0.019 0.000 2.249 121 L HA 0.044 4.387 4.340 0.005 0.000 0.207 121 L C 1.077 178.009 176.870 0.103 0.000 1.090 121 L CA 0.237 55.127 54.840 0.084 0.000 0.802 121 L CB -0.568 41.564 42.059 0.123 0.000 0.947 121 L HN -0.125 nan 8.230 nan 0.000 0.453 122 V N -3.538 116.340 119.914 -0.060 0.000 2.785 122 V HA 0.198 4.321 4.120 0.005 0.000 0.300 122 V C 0.651 176.682 176.094 -0.105 0.000 1.062 122 V CA -0.574 61.575 62.300 -0.252 0.000 1.029 122 V CB 1.292 32.810 31.823 -0.508 0.000 1.024 122 V HN 0.079 nan 8.190 nan 0.000 0.477 123 D N 0.914 121.220 120.400 -0.157 0.000 2.234 123 D HA 0.089 4.732 4.640 0.005 0.000 0.205 123 D C 0.174 176.408 176.300 -0.110 0.000 0.962 123 D CA 1.425 55.353 54.000 -0.119 0.000 0.855 123 D CB 0.380 41.008 40.800 -0.287 0.000 0.951 123 D HN 0.819 nan 8.370 nan 0.000 0.500 124 D N -1.706 118.595 120.400 -0.165 0.000 2.663 124 D HA 0.208 4.852 4.640 0.005 0.000 0.233 124 D C -1.390 174.878 176.300 -0.053 0.000 1.240 124 D CA -0.612 53.329 54.000 -0.098 0.000 0.774 124 D CB 1.400 42.148 40.800 -0.087 0.000 1.443 124 D HN -0.058 nan 8.370 nan 0.000 0.441 125 Y N -0.915 119.289 120.300 -0.160 0.000 2.744 125 Y HA 0.643 5.196 4.550 0.005 0.000 0.330 125 Y C -0.634 175.170 175.900 -0.160 0.000 1.263 125 Y CA -0.804 57.187 58.100 -0.181 0.000 1.065 125 Y CB 0.305 38.659 38.460 -0.177 0.000 1.306 125 Y HN 0.048 nan 8.280 nan 0.000 0.459 126 V N -0.303 119.545 119.914 -0.110 0.000 2.854 126 V HA 0.240 4.363 4.120 0.005 0.000 0.236 126 V C -0.163 175.828 176.094 -0.171 0.000 1.157 126 V CA 0.407 62.569 62.300 -0.231 0.000 1.187 126 V CB 0.822 32.486 31.823 -0.264 0.000 0.949 126 V HN 0.561 nan 8.190 nan 0.000 0.488 127 V N 1.218 121.040 119.914 -0.153 0.000 2.555 127 V HA 0.454 4.577 4.120 0.005 0.000 0.302 127 V C -1.081 175.094 176.094 0.136 0.000 1.038 127 V CA -0.774 61.484 62.300 -0.070 0.000 0.887 127 V CB 1.842 33.506 31.823 -0.265 0.000 0.991 127 V HN 0.351 nan 8.190 nan 0.000 0.434 128 D N 4.790 125.264 120.400 0.123 0.000 2.249 128 D HA 0.528 5.171 4.640 0.005 0.000 0.246 128 D C -0.405 175.865 176.300 -0.050 0.000 1.114 128 D CA 0.082 54.108 54.000 0.043 0.000 0.854 128 D CB 2.212 43.057 40.800 0.075 0.000 1.132 128 D HN 0.573 nan 8.370 nan 0.000 0.461 129 I N -1.140 119.359 120.570 -0.119 0.000 2.545 129 I HA 0.485 4.658 4.170 0.005 0.000 0.292 129 I C -2.925 173.101 176.117 -0.152 0.000 1.040 129 I CA -2.701 58.468 61.300 -0.217 0.000 1.068 129 I CB 2.185 39.947 38.000 -0.396 0.000 1.251 129 I HN -0.131 nan 8.210 nan 0.000 0.424 130 P HA 0.036 nan 4.420 nan 0.000 0.267 130 P C 0.172 177.427 177.300 -0.074 0.000 1.200 130 P CA 0.032 63.086 63.100 -0.077 0.000 0.772 130 P CB 0.678 32.348 31.700 -0.050 0.000 0.855 131 Q N 2.443 122.209 119.800 -0.057 0.000 2.234 131 Q HA -0.226 4.117 4.340 0.005 0.000 0.206 131 Q C 0.838 176.816 176.000 -0.036 0.000 0.980 131 Q CA 2.325 58.098 55.803 -0.049 0.000 0.869 131 Q CB -0.693 28.020 28.738 -0.040 0.000 0.912 131 Q HN 0.596 nan 8.270 nan 0.000 0.436 132 D N -1.921 118.463 120.400 -0.026 0.000 2.339 132 D HA -0.009 4.635 4.640 0.005 0.000 0.217 132 D C -0.236 176.073 176.300 0.016 0.000 1.050 132 D CA 0.369 54.364 54.000 -0.009 0.000 0.856 132 D CB -0.145 40.652 40.800 -0.005 0.000 0.922 132 D HN 0.113 nan 8.370 nan 0.000 0.518 133 T N -2.052 112.504 114.554 0.002 0.000 2.832 133 T HA 0.115 4.468 4.350 0.005 0.000 0.296 133 T C -0.621 174.146 174.700 0.112 0.000 0.968 133 T CA -0.969 61.153 62.100 0.037 0.000 1.107 133 T CB 0.870 69.712 68.868 -0.044 0.000 0.916 133 T HN 0.214 nan 8.240 nan 0.000 0.517 134 W N 6.298 127.568 121.300 -0.050 0.000 2.433 134 W HA 0.471 5.134 4.660 0.005 0.000 0.331 134 W C -0.773 175.716 176.519 -0.050 0.000 1.110 134 W CA -2.744 54.569 57.345 -0.053 0.000 1.450 134 W CB -0.435 29.001 29.460 -0.039 0.000 1.348 134 W HN 0.769 nan 8.180 nan 0.000 0.415 135 I N 5.871 126.510 120.570 0.114 0.000 2.331 135 I HA 0.198 4.371 4.170 0.005 0.000 0.292 135 I C -0.575 175.432 176.117 -0.183 0.000 0.998 135 I CA -0.314 60.933 61.300 -0.088 0.000 1.267 135 I CB 1.028 38.898 38.000 -0.217 0.000 1.386 135 I HN 0.312 nan 8.210 nan 0.000 0.476 136 E N 6.513 126.513 120.200 -0.333 0.000 2.151 136 E HA 0.271 4.624 4.350 0.005 0.000 0.275 136 E C -1.130 175.200 176.600 -0.449 0.000 0.936 136 E CA -0.552 55.621 56.400 -0.378 0.000 0.777 136 E CB 1.035 30.449 29.700 -0.478 0.000 1.108 136 E HN 0.460 nan 8.360 nan 0.000 0.401 137 Q N 5.150 124.613 119.800 -0.562 0.000 2.259 137 Q HA 0.204 4.547 4.340 0.005 0.000 0.246 137 Q C -1.687 173.684 176.000 -1.049 0.000 0.920 137 Q CA -1.937 53.290 55.803 -0.960 0.000 0.895 137 Q CB 0.899 28.733 28.738 -1.506 0.000 1.220 137 Q HN 0.473 nan 8.270 nan 0.000 0.439 138 P HA -0.180 nan 4.420 nan 0.000 0.216 138 P C 0.863 177.637 177.300 -0.876 0.000 1.150 138 P CA 1.756 64.145 63.100 -1.186 0.000 0.843 138 P CB -0.180 30.386 31.700 -1.890 0.000 0.787 139 W N 0.502 121.475 121.300 -0.546 0.000 2.611 139 W HA 0.046 4.709 4.660 0.006 0.000 0.251 139 W C 0.792 177.303 176.519 -0.013 0.000 1.265 139 W CA 0.634 57.931 57.345 -0.080 0.000 1.295 139 W CB -1.626 27.869 29.460 0.058 0.000 1.129 139 W HN -0.128 nan 8.180 nan 0.000 0.630 140 D N 0.297 120.630 120.400 -0.111 0.000 2.369 140 D HA 0.147 4.790 4.640 0.005 0.000 0.211 140 D C 0.732 177.000 176.300 -0.053 0.000 1.077 140 D CA 0.509 54.506 54.000 -0.005 0.000 0.842 140 D CB 0.053 40.822 40.800 -0.052 0.000 0.947 140 D HN 0.252 nan 8.370 nan 0.000 0.509 141 M N -0.848 118.693 119.600 -0.098 0.000 2.788 141 M HA 0.628 5.111 4.480 0.005 0.000 0.291 141 M C 0.114 176.420 176.300 0.010 0.000 1.213 141 M CA -0.844 54.408 55.300 -0.079 0.000 0.768 141 M CB 2.842 35.337 32.600 -0.175 0.000 1.766 141 M HN -0.139 nan 8.290 nan 0.000 0.460 142 G N -0.320 108.487 108.800 0.011 0.000 2.523 142 G HA2 0.513 4.476 3.960 0.005 0.000 0.291 142 G HA3 0.513 4.476 3.960 0.005 0.000 0.291 142 G C -2.062 172.862 174.900 0.039 0.000 1.450 142 G CA -0.660 44.479 45.100 0.065 0.000 0.790 142 G HN 0.476 nan 8.290 nan 0.000 0.496 143 V N 1.287 121.236 119.914 0.058 0.000 2.353 143 V HA 0.535 4.658 4.120 0.005 0.000 0.264 143 V C 0.682 176.806 176.094 0.049 0.000 1.049 143 V CA -0.207 62.117 62.300 0.041 0.000 0.896 143 V CB 0.118 31.970 31.823 0.048 0.000 1.025 143 V HN 1.093 nan 8.190 nan 0.000 0.475 144 V N 2.312 122.251 119.914 0.042 0.000 3.158 144 V HA 0.670 4.793 4.120 0.005 0.000 0.311 144 V C -0.504 175.647 176.094 0.095 0.000 1.181 144 V CA -1.271 61.075 62.300 0.078 0.000 1.054 144 V CB 1.976 33.843 31.823 0.074 0.000 1.085 144 V HN 0.481 nan 8.190 nan 0.000 0.446 145 F N 1.621 121.572 119.950 0.000 0.000 2.538 145 F HA 0.578 5.108 4.527 0.005 0.000 0.371 145 F C -0.089 175.707 175.800 -0.006 0.000 1.087 145 F CA 0.178 58.177 58.000 -0.002 0.000 1.250 145 F CB 0.717 39.717 39.000 0.000 0.000 1.110 145 F HN 0.384 nan 8.300 nan 0.000 0.570 146 V N 8.178 127.655 119.914 -0.729 0.000 2.376 146 V HA 0.294 4.417 4.120 0.005 0.000 0.287 146 V C -1.978 173.633 176.094 -0.805 0.000 1.015 146 V CA -1.737 60.242 62.300 -0.536 0.000 0.834 146 V CB 1.173 32.818 31.823 -0.296 0.000 1.001 146 V HN 0.695 nan 8.190 nan 0.000 0.428 147 P HA 0.191 nan 4.420 nan 0.000 0.266 147 P C -2.461 174.714 177.300 -0.207 0.000 1.193 147 P CA -0.524 62.401 63.100 -0.291 0.000 0.770 147 P CB -0.138 31.548 31.700 -0.023 0.000 0.836 148 P HA 0.160 nan 4.420 nan 0.000 0.272 148 P C 0.822 178.091 177.300 -0.050 0.000 1.223 148 P CA -0.060 62.994 63.100 -0.076 0.000 0.784 148 P CB 0.410 32.095 31.700 -0.024 0.000 0.923 149 I N -0.449 120.092 120.570 -0.047 0.000 2.394 149 I HA -0.159 4.014 4.170 0.005 0.000 0.251 149 I C 1.729 177.835 176.117 -0.018 0.000 1.136 149 I CA 0.884 62.163 61.300 -0.034 0.000 1.425 149 I CB -0.803 37.176 38.000 -0.034 0.000 1.079 149 I HN 0.470 nan 8.210 nan 0.000 0.425 150 S N 0.000 115.692 115.700 -0.014 0.000 2.498 150 S HA 0.000 4.473 4.470 0.005 0.000 0.327 150 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 150 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517