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 1xiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKSFIMIKP DGVQRGLVGT IIKRFEKKGY KLIAIKMLNP TEEILKEHYK DATA SEQUENCE ELSDQPFFKN LVAYISKGPV VAMVWEGVDM VKQGRKLIGE TNPLTSNTGT DATA SEQUENCE IRGDFCLEVS KNVIHGSDSV ASANKEINIW FKAEELTQWK HHMKEWICS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 E N 2.023 122.257 120.200 0.056 0.000 2.417 2 E HA 0.207 4.550 4.350 -0.012 0.000 0.261 2 E C -1.121 175.512 176.600 0.055 0.000 1.000 2 E CA 0.469 56.903 56.400 0.057 0.000 0.919 2 E CB 0.633 30.374 29.700 0.068 0.000 0.955 2 E HN 0.376 nan 8.360 nan 0.000 0.455 3 K N 2.251 122.679 120.400 0.047 0.000 2.207 3 K HA 0.388 4.701 4.320 -0.012 0.000 0.255 3 K C -0.997 175.642 176.600 0.064 0.000 0.941 3 K CA -0.649 55.667 56.287 0.047 0.000 0.825 3 K CB 2.071 34.593 32.500 0.036 0.000 1.119 3 K HN 0.308 nan 8.250 nan 0.000 0.430 4 S N 1.917 117.661 115.700 0.074 0.000 2.570 4 S HA 0.514 4.976 4.470 -0.012 0.000 0.286 4 S C -1.673 173.031 174.600 0.173 0.000 1.099 4 S CA -0.751 57.512 58.200 0.105 0.000 0.913 4 S CB 0.601 63.822 63.200 0.036 0.000 1.085 4 S HN 0.462 nan 8.310 nan 0.000 0.480 5 F N 4.646 124.639 119.950 0.070 0.000 2.391 5 F HA 0.703 5.223 4.527 -0.011 0.000 0.359 5 F C -1.146 174.694 175.800 0.067 0.000 1.122 5 F CA -0.743 57.312 58.000 0.090 0.000 1.120 5 F CB 0.301 39.396 39.000 0.158 0.000 1.142 5 F HN 0.406 nan 8.300 nan 0.000 0.483 6 I N 7.661 127.882 120.570 -0.582 0.000 2.406 6 I HA 0.407 4.570 4.170 -0.012 0.000 0.290 6 I C -0.578 175.052 176.117 -0.811 0.000 0.999 6 I CA -0.365 60.567 61.300 -0.614 0.000 1.124 6 I CB 1.812 39.498 38.000 -0.524 0.000 1.289 6 I HN 0.671 nan 8.210 nan 0.000 0.441 7 M N 7.536 126.713 119.600 -0.705 0.000 2.142 7 M HA 0.559 5.031 4.480 -0.012 0.000 0.299 7 M C -1.424 174.717 176.300 -0.265 0.000 0.960 7 M CA -0.554 54.385 55.300 -0.602 0.000 0.920 7 M CB 1.314 33.422 32.600 -0.820 0.000 1.541 7 M HN 0.421 nan 8.290 nan 0.000 0.429 8 I N 5.606 126.060 120.570 -0.193 0.000 2.421 8 I HA 0.088 4.250 4.170 -0.012 0.000 0.291 8 I C 0.301 176.373 176.117 -0.076 0.000 1.089 8 I CA -0.061 61.184 61.300 -0.092 0.000 1.354 8 I CB 0.419 38.380 38.000 -0.065 0.000 1.413 8 I HN 0.668 nan 8.210 nan 0.000 0.513 9 K N 7.753 128.139 120.400 -0.022 0.000 2.187 9 K HA 0.092 4.404 4.320 -0.012 0.000 0.247 9 K C -1.508 175.075 176.600 -0.029 0.000 1.019 9 K CA -0.912 55.369 56.287 -0.010 0.000 0.893 9 K CB 0.017 32.565 32.500 0.080 0.000 1.025 9 K HN 0.249 nan 8.250 nan 0.000 0.500 10 P HA -0.221 nan 4.420 nan 0.000 0.216 10 P C 0.557 177.864 177.300 0.011 0.000 1.150 10 P CA 1.433 64.482 63.100 -0.085 0.000 0.837 10 P CB 0.021 31.575 31.700 -0.243 0.000 0.786 11 D N -0.811 119.643 120.400 0.089 0.000 2.219 11 D HA -0.092 4.540 4.640 -0.012 0.000 0.205 11 D C 2.066 178.398 176.300 0.055 0.000 0.970 11 D CA 1.474 55.541 54.000 0.111 0.000 0.851 11 D CB -1.247 39.658 40.800 0.176 0.000 0.943 11 D HN 0.145 nan 8.370 nan 0.000 0.488 12 G N 1.068 109.890 108.800 0.038 0.000 2.402 12 G HA2 -0.161 3.792 3.960 -0.012 0.000 0.216 12 G HA3 -0.161 3.792 3.960 -0.012 0.000 0.216 12 G C 1.898 176.786 174.900 -0.021 0.000 1.162 12 G CA 1.108 46.210 45.100 0.003 0.000 0.777 12 G HN 0.306 nan 8.290 nan 0.000 0.539 13 V N 0.394 120.299 119.914 -0.015 0.000 2.453 13 V HA -0.142 3.971 4.120 -0.012 0.000 0.247 13 V C 2.900 178.984 176.094 -0.015 0.000 1.048 13 V CA 1.519 63.806 62.300 -0.021 0.000 1.049 13 V CB -0.360 31.450 31.823 -0.022 0.000 0.672 13 V HN 0.246 nan 8.190 nan 0.000 0.457 14 Q N 0.373 120.172 119.800 -0.001 0.000 2.084 14 Q HA -0.126 4.206 4.340 -0.012 0.000 0.202 14 Q C 2.302 178.300 176.000 -0.005 0.000 0.978 14 Q CA 1.425 57.232 55.803 0.007 0.000 0.844 14 Q CB -0.276 28.480 28.738 0.030 0.000 0.898 14 Q HN 0.542 nan 8.270 nan 0.000 0.426 15 R N -0.582 119.909 120.500 -0.015 0.000 2.310 15 R HA 0.107 4.440 4.340 -0.012 0.000 0.202 15 R C 0.531 176.789 176.300 -0.070 0.000 0.933 15 R CA 0.516 56.593 56.100 -0.038 0.000 1.054 15 R CB 0.131 30.405 30.300 -0.045 0.000 0.985 15 R HN 0.345 nan 8.270 nan 0.000 0.489 16 G N 1.087 109.851 108.800 -0.060 0.000 2.333 16 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.296 16 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.296 16 G C 0.206 175.041 174.900 -0.108 0.000 1.059 16 G CA -0.088 44.972 45.100 -0.066 0.000 1.050 16 G HN 0.340 nan 8.290 nan 0.000 0.508 17 L N -0.501 120.649 121.223 -0.121 0.000 2.808 17 L HA 0.160 4.493 4.340 -0.012 0.000 0.246 17 L C 2.455 179.275 176.870 -0.085 0.000 1.153 17 L CA -0.240 54.494 54.840 -0.178 0.000 0.956 17 L CB 0.398 42.304 42.059 -0.255 0.000 1.270 17 L HN 0.264 nan 8.230 nan 0.000 0.528 18 V N 0.689 120.575 119.914 -0.045 0.000 2.220 18 V HA -0.238 3.875 4.120 -0.012 0.000 0.246 18 V C 2.608 178.714 176.094 0.020 0.000 1.049 18 V CA 2.459 64.754 62.300 -0.008 0.000 1.003 18 V CB -1.049 30.770 31.823 -0.006 0.000 0.634 18 V HN 0.581 nan 8.190 nan 0.000 0.444 19 G N -0.676 108.133 108.800 0.014 0.000 2.491 19 G HA2 -0.309 3.643 3.960 -0.012 0.000 0.218 19 G HA3 -0.309 3.643 3.960 -0.012 0.000 0.218 19 G C 1.687 176.620 174.900 0.055 0.000 1.180 19 G CA 1.770 46.893 45.100 0.038 0.000 0.774 19 G HN 0.453 nan 8.290 nan 0.000 0.562 20 T N 1.304 115.870 114.554 0.020 0.000 2.624 20 T HA -0.183 4.159 4.350 -0.012 0.000 0.268 20 T C 2.390 177.150 174.700 0.100 0.000 1.041 20 T CA 1.509 63.633 62.100 0.039 0.000 1.159 20 T CB -0.252 68.580 68.868 -0.061 0.000 0.863 20 T HN 0.249 nan 8.240 nan 0.000 0.434 21 I N 0.447 121.075 120.570 0.098 0.000 2.179 21 I HA -0.148 4.015 4.170 -0.012 0.000 0.242 21 I C 2.294 178.566 176.117 0.259 0.000 1.088 21 I CA 1.254 62.665 61.300 0.185 0.000 1.357 21 I CB -0.375 37.709 38.000 0.140 0.000 1.051 21 I HN 0.250 nan 8.210 nan 0.000 0.409 22 I N 0.282 120.970 120.570 0.196 0.000 2.127 22 I HA -0.353 3.809 4.170 -0.012 0.000 0.241 22 I C 2.614 178.891 176.117 0.267 0.000 1.075 22 I CA 1.502 62.964 61.300 0.271 0.000 1.334 22 I CB -0.738 37.427 38.000 0.276 0.000 1.040 22 I HN 0.250 nan 8.210 nan 0.000 0.405 23 K N 1.188 121.702 120.400 0.191 0.000 2.089 23 K HA -0.237 4.075 4.320 -0.012 0.000 0.210 23 K C 2.285 178.957 176.600 0.121 0.000 1.048 23 K CA 1.725 58.105 56.287 0.155 0.000 0.926 23 K CB -0.109 32.456 32.500 0.109 0.000 0.714 23 K HN 0.300 nan 8.250 nan 0.000 0.448 24 R N -0.906 119.649 120.500 0.091 0.000 2.096 24 R HA -0.120 4.212 4.340 -0.012 0.000 0.235 24 R C 2.312 178.526 176.300 -0.142 0.000 1.127 24 R CA 1.620 57.698 56.100 -0.037 0.000 0.968 24 R CB -0.250 29.996 30.300 -0.091 0.000 0.861 24 R HN 0.184 nan 8.270 nan 0.000 0.440 25 F N 0.881 120.711 119.950 -0.200 0.000 2.234 25 F HA -0.046 4.477 4.527 -0.007 0.000 0.296 25 F C 2.296 178.033 175.800 -0.105 0.000 1.089 25 F CA 1.012 58.769 58.000 -0.405 0.000 1.343 25 F CB -0.068 38.144 39.000 -1.313 0.000 1.040 25 F HN 0.002 nan 8.300 nan 0.000 0.498 26 E N 0.394 120.756 120.200 0.270 0.000 2.058 26 E HA -0.212 4.131 4.350 -0.012 0.000 0.194 26 E C 2.037 178.786 176.600 0.247 0.000 0.997 26 E CA 1.139 57.776 56.400 0.394 0.000 0.801 26 E CB -0.204 29.705 29.700 0.348 0.000 0.746 26 E HN 0.336 nan 8.360 nan 0.000 0.450 27 K N 0.772 121.255 120.400 0.140 0.000 2.283 27 K HA -0.121 4.192 4.320 -0.012 0.000 0.202 27 K C 1.969 178.587 176.600 0.029 0.000 1.048 27 K CA 0.679 57.013 56.287 0.077 0.000 0.948 27 K CB -0.042 32.483 32.500 0.042 0.000 0.742 27 K HN -0.122 nan 8.250 nan 0.000 0.458 28 K N 0.329 120.734 120.400 0.009 0.000 2.365 28 K HA -0.064 4.249 4.320 -0.012 0.000 0.199 28 K C 0.814 177.319 176.600 -0.158 0.000 1.045 28 K CA 0.984 57.224 56.287 -0.079 0.000 0.962 28 K CB -0.050 32.410 32.500 -0.066 0.000 0.759 28 K HN 0.302 nan 8.250 nan 0.000 0.469 29 G N -1.079 107.714 108.800 -0.011 0.000 2.134 29 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.209 29 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.209 29 G C -0.450 174.487 174.900 0.061 0.000 0.993 29 G CA 0.018 45.125 45.100 0.010 0.000 0.669 29 G HN 0.172 nan 8.290 nan 0.000 0.519 30 Y N 0.035 120.524 120.300 0.315 0.000 2.374 30 Y HA 0.640 5.184 4.550 -0.009 0.000 0.322 30 Y C 0.870 177.113 175.900 0.572 0.000 1.275 30 Y CA -0.960 57.394 58.100 0.422 0.000 1.307 30 Y CB 1.069 39.797 38.460 0.448 0.000 1.282 30 Y HN 0.028 nan 8.280 nan 0.000 0.509 31 K N 2.656 123.467 120.400 0.685 0.000 2.389 31 K HA 0.323 4.636 4.320 -0.012 0.000 0.261 31 K C -1.442 175.172 176.600 0.024 0.000 1.014 31 K CA -0.872 55.594 56.287 0.299 0.000 0.920 31 K CB 0.554 33.085 32.500 0.052 0.000 1.149 31 K HN 0.513 nan 8.250 nan 0.000 0.444 32 L N 6.926 127.903 121.223 -0.410 0.000 2.418 32 L HA 0.186 4.519 4.340 -0.012 0.000 0.274 32 L C 0.394 177.093 176.870 -0.284 0.000 1.135 32 L CA 0.621 54.836 54.840 -1.042 0.000 0.870 32 L CB 0.454 41.723 42.059 -1.316 0.000 1.154 32 L HN 0.770 nan 8.230 nan 0.000 0.462 33 I N 2.291 122.670 120.570 -0.318 0.000 4.323 33 I HA 0.701 4.864 4.170 -0.012 0.000 0.328 33 I C 0.382 176.380 176.117 -0.198 0.000 1.310 33 I CA 0.144 61.396 61.300 -0.081 0.000 1.186 33 I CB 0.391 38.360 38.000 -0.052 0.000 1.130 33 I HN 0.606 nan 8.210 nan 0.000 0.411 34 A N 1.521 124.122 122.820 -0.365 0.000 2.540 34 A HA 0.822 5.134 4.320 -0.012 0.000 0.297 34 A C -1.450 175.975 177.584 -0.265 0.000 1.056 34 A CA -0.409 51.410 52.037 -0.362 0.000 0.700 34 A CB 1.701 20.273 19.000 -0.714 0.000 1.280 34 A HN 0.346 nan 8.150 nan 0.000 0.398 35 I N 0.904 121.481 120.570 0.011 0.000 2.775 35 I HA 0.775 4.937 4.170 -0.012 0.000 0.295 35 I C -1.342 174.901 176.117 0.209 0.000 1.287 35 I CA -0.446 60.928 61.300 0.123 0.000 1.029 35 I CB 1.968 39.954 38.000 -0.023 0.000 1.282 35 I HN 0.788 nan 8.210 nan 0.000 0.426 36 K N 7.317 127.829 120.400 0.186 0.000 2.569 36 K HA 0.432 4.744 4.320 -0.012 0.000 0.259 36 K C -2.047 174.570 176.600 0.028 0.000 0.932 36 K CA -0.697 55.646 56.287 0.094 0.000 0.833 36 K CB 2.007 34.543 32.500 0.059 0.000 1.340 36 K HN 0.732 nan 8.250 nan 0.000 0.429 37 M N 6.962 126.569 119.600 0.011 0.000 2.205 37 M HA 0.532 5.005 4.480 -0.012 0.000 0.344 37 M C -1.554 174.745 176.300 -0.002 0.000 1.085 37 M CA -0.810 54.489 55.300 -0.002 0.000 1.001 37 M CB 0.787 33.384 32.600 -0.004 0.000 1.626 37 M HN 0.688 nan 8.290 nan 0.000 0.442 38 L N 2.340 123.566 121.223 0.005 0.000 2.518 38 L HA 0.657 4.989 4.340 -0.012 0.000 0.257 38 L C -1.726 175.158 176.870 0.024 0.000 0.980 38 L CA -1.030 53.820 54.840 0.016 0.000 0.837 38 L CB 2.259 44.338 42.059 0.033 0.000 1.410 38 L HN 0.540 nan 8.230 nan 0.000 0.410 39 N N 2.055 120.761 118.700 0.011 0.000 2.500 39 N HA 0.472 5.204 4.740 -0.012 0.000 0.236 39 N C -2.564 172.953 175.510 0.012 0.000 1.022 39 N CA -1.181 51.872 53.050 0.006 0.000 0.935 39 N CB 0.947 39.428 38.487 -0.010 0.000 1.147 39 N HN 0.485 nan 8.380 nan 0.000 0.512 40 P HA -0.019 nan 4.420 nan 0.000 0.262 40 P C 0.079 177.352 177.300 -0.045 0.000 1.199 40 P CA 0.078 63.197 63.100 0.032 0.000 0.763 40 P CB 0.542 32.347 31.700 0.176 0.000 0.790 41 T N 2.345 116.837 114.554 -0.102 0.000 2.918 41 T HA 0.003 4.345 4.350 -0.012 0.000 0.302 41 T C 1.498 176.129 174.700 -0.116 0.000 1.045 41 T CA -0.336 61.704 62.100 -0.100 0.000 1.114 41 T CB 0.233 69.036 68.868 -0.108 0.000 0.965 41 T HN 0.365 nan 8.240 nan 0.000 0.540 42 E N 2.712 122.860 120.200 -0.087 0.000 2.147 42 E HA -0.191 4.152 4.350 -0.012 0.000 0.199 42 E C 1.905 178.449 176.600 -0.093 0.000 1.005 42 E CA 1.458 57.808 56.400 -0.084 0.000 0.810 42 E CB 0.097 29.753 29.700 -0.074 0.000 0.736 42 E HN 0.733 nan 8.360 nan 0.000 0.460 43 E N 0.480 120.616 120.200 -0.107 0.000 2.023 43 E HA -0.180 4.162 4.350 -0.012 0.000 0.196 43 E C 2.361 178.857 176.600 -0.174 0.000 1.003 43 E CA 0.906 57.236 56.400 -0.117 0.000 0.809 43 E CB -0.284 29.346 29.700 -0.117 0.000 0.755 43 E HN 0.305 nan 8.360 nan 0.000 0.449 44 I N 1.119 121.519 120.570 -0.283 0.000 2.163 44 I HA -0.301 3.861 4.170 -0.012 0.000 0.243 44 I C 2.572 178.455 176.117 -0.391 0.000 1.085 44 I CA 1.047 62.047 61.300 -0.500 0.000 1.347 44 I CB -0.255 37.243 38.000 -0.837 0.000 1.044 44 I HN 0.078 nan 8.210 nan 0.000 0.408 45 L N 0.230 121.320 121.223 -0.221 0.000 2.131 45 L HA -0.203 4.130 4.340 -0.012 0.000 0.210 45 L C 2.476 179.447 176.870 0.169 0.000 1.092 45 L CA 1.322 56.178 54.840 0.027 0.000 0.759 45 L CB -0.430 41.688 42.059 0.099 0.000 0.903 45 L HN 0.201 nan 8.230 nan 0.000 0.435 46 K N -0.329 120.115 120.400 0.073 0.000 2.155 46 K HA -0.166 4.147 4.320 -0.012 0.000 0.203 46 K C 1.900 178.611 176.600 0.185 0.000 1.052 46 K CA 1.060 57.456 56.287 0.182 0.000 0.948 46 K CB 0.116 32.671 32.500 0.093 0.000 0.728 46 K HN 0.291 nan 8.250 nan 0.000 0.448 47 E N -0.846 119.380 120.200 0.043 0.000 2.190 47 E HA -0.126 4.217 4.350 -0.012 0.000 0.191 47 E C 1.748 178.349 176.600 0.001 0.000 0.978 47 E CA 0.397 56.795 56.400 -0.003 0.000 0.839 47 E CB 0.142 29.788 29.700 -0.089 0.000 0.787 47 E HN 0.277 nan 8.360 nan 0.000 0.473 48 H N -0.772 118.214 119.070 -0.140 0.000 2.353 48 H HA -0.124 4.424 4.556 -0.013 0.000 0.300 48 H C 0.225 175.472 175.328 -0.135 0.000 1.090 48 H CA 1.502 57.449 56.048 -0.169 0.000 1.327 48 H CB 0.092 29.726 29.762 -0.214 0.000 1.383 48 H HN 0.103 nan 8.280 nan 0.000 0.508 49 Y N 0.762 121.151 120.300 0.150 0.000 2.897 49 Y HA 0.238 4.781 4.550 -0.013 0.000 0.372 49 Y C 1.612 177.596 175.900 0.140 0.000 1.034 49 Y CA -0.414 57.787 58.100 0.167 0.000 1.627 49 Y CB 0.128 38.855 38.460 0.446 0.000 1.474 49 Y HN 0.146 nan 8.280 nan 0.000 0.517 50 K N 0.400 120.884 120.400 0.140 0.000 2.217 50 K HA -0.144 4.168 4.320 -0.012 0.000 0.202 50 K C 1.462 178.034 176.600 -0.047 0.000 1.051 50 K CA 0.976 57.295 56.287 0.053 0.000 0.952 50 K CB 0.301 32.819 32.500 0.030 0.000 0.736 50 K HN 0.511 nan 8.250 nan 0.000 0.453 51 E N -0.093 120.093 120.200 -0.024 0.000 2.435 51 E HA -0.039 4.304 4.350 -0.012 0.000 0.195 51 E C 0.611 177.154 176.600 -0.096 0.000 1.029 51 E CA 0.126 56.500 56.400 -0.044 0.000 0.865 51 E CB 0.413 30.112 29.700 -0.001 0.000 0.833 51 E HN 0.066 nan 8.360 nan 0.000 0.510 52 L N 0.567 121.699 121.223 -0.152 0.000 2.791 52 L HA 0.173 4.506 4.340 -0.012 0.000 0.239 52 L C 1.397 177.811 176.870 -0.760 0.000 1.203 52 L CA 0.563 55.253 54.840 -0.251 0.000 1.002 52 L CB 0.001 42.043 42.059 -0.029 0.000 1.295 52 L HN 0.023 nan 8.230 nan 0.000 0.504 53 S N -0.335 114.896 115.700 -0.783 0.000 2.371 53 S HA -0.105 4.358 4.470 -0.012 0.000 0.224 53 S C 0.787 175.147 174.600 -0.400 0.000 1.029 53 S CA 0.805 58.472 58.200 -0.888 0.000 0.978 53 S CB -0.015 62.927 63.200 -0.431 0.000 0.833 53 S HN 0.412 nan 8.310 nan 0.000 0.466 54 D N 1.936 122.197 120.400 -0.233 0.000 2.982 54 D HA 0.162 4.795 4.640 -0.012 0.000 0.238 54 D C -0.144 176.112 176.300 -0.074 0.000 1.168 54 D CA 0.318 54.252 54.000 -0.109 0.000 0.947 54 D CB 0.133 40.890 40.800 -0.071 0.000 1.147 54 D HN 0.120 nan 8.370 nan 0.000 0.450 55 Q N -0.494 119.262 119.800 -0.072 0.000 2.345 55 Q HA 0.230 4.563 4.340 -0.012 0.000 0.275 55 Q C -1.779 174.283 176.000 0.102 0.000 1.063 55 Q CA -1.704 54.106 55.803 0.012 0.000 0.819 55 Q CB 1.770 30.513 28.738 0.009 0.000 1.356 55 Q HN -0.010 nan 8.270 nan 0.000 0.418 56 P HA -0.072 nan 4.420 nan 0.000 0.214 56 P C -0.065 177.480 177.300 0.408 0.000 1.163 56 P CA 1.239 64.482 63.100 0.238 0.000 0.883 56 P CB 0.192 32.020 31.700 0.212 0.000 0.788 57 F N -0.996 118.997 119.950 0.073 0.000 2.351 57 F HA 0.260 4.780 4.527 -0.013 0.000 0.362 57 F C 0.974 176.870 175.800 0.161 0.000 1.131 57 F CA -0.790 57.260 58.000 0.084 0.000 1.187 57 F CB -0.163 38.861 39.000 0.039 0.000 1.434 57 F HN -0.159 nan 8.300 nan 0.000 0.553 58 F N 1.466 121.414 119.950 -0.003 0.000 2.640 58 F HA 0.228 4.747 4.527 -0.013 0.000 0.285 58 F C 1.948 177.707 175.800 -0.067 0.000 1.031 58 F CA 0.578 58.562 58.000 -0.027 0.000 1.240 58 F CB 0.146 39.144 39.000 -0.003 0.000 1.011 58 F HN 0.053 nan 8.300 nan 0.000 0.656 59 K N 0.813 121.096 120.400 -0.194 0.000 2.217 59 K HA -0.043 4.270 4.320 -0.012 0.000 0.202 59 K C 1.178 177.628 176.600 -0.250 0.000 1.051 59 K CA 1.004 57.124 56.287 -0.278 0.000 0.952 59 K CB -0.316 32.063 32.500 -0.203 0.000 0.736 59 K HN 0.283 nan 8.250 nan 0.000 0.453 60 N N 0.554 119.106 118.700 -0.246 0.000 2.416 60 N HA 0.015 4.747 4.740 -0.012 0.000 0.177 60 N C 1.623 177.111 175.510 -0.037 0.000 1.036 60 N CA 0.167 53.130 53.050 -0.146 0.000 0.901 60 N CB 0.122 38.505 38.487 -0.174 0.000 0.976 60 N HN 0.035 nan 8.380 nan 0.000 0.444 61 L N 0.438 121.623 121.223 -0.064 0.000 1.976 61 L HA -0.116 4.216 4.340 -0.012 0.000 0.209 61 L C 1.980 178.805 176.870 -0.075 0.000 1.071 61 L CA 1.106 55.916 54.840 -0.051 0.000 0.746 61 L CB -0.322 41.660 42.059 -0.128 0.000 0.890 61 L HN 0.147 nan 8.230 nan 0.000 0.432 62 V N -2.953 116.824 119.914 -0.227 0.000 3.078 62 V HA -0.056 4.057 4.120 -0.012 0.000 0.265 62 V C 2.003 178.056 176.094 -0.068 0.000 1.122 62 V CA 1.441 63.650 62.300 -0.151 0.000 1.141 62 V CB -0.790 30.848 31.823 -0.309 0.000 0.735 62 V HN 0.386 nan 8.190 nan 0.000 0.498 63 A N -1.181 121.608 122.820 -0.052 0.000 2.095 63 A HA 0.141 4.454 4.320 -0.012 0.000 0.212 63 A C 1.982 179.609 177.584 0.072 0.000 1.162 63 A CA 0.829 52.859 52.037 -0.011 0.000 0.753 63 A CB -0.575 18.403 19.000 -0.036 0.000 0.840 63 A HN 0.688 nan 8.150 nan 0.000 0.468 64 Y N 0.863 121.150 120.300 -0.022 0.000 2.153 64 Y HA -0.041 4.501 4.550 -0.013 0.000 0.289 64 Y C 1.797 177.719 175.900 0.037 0.000 1.127 64 Y CA 1.509 59.616 58.100 0.011 0.000 1.131 64 Y CB -0.333 38.139 38.460 0.020 0.000 0.995 64 Y HN 0.225 nan 8.280 nan 0.000 0.505 65 I N -0.839 119.628 120.570 -0.172 0.000 2.439 65 I HA -0.218 3.944 4.170 -0.012 0.000 0.251 65 I C 2.571 178.640 176.117 -0.079 0.000 1.139 65 I CA 1.432 62.604 61.300 -0.213 0.000 1.438 65 I CB -0.534 37.492 38.000 0.043 0.000 1.085 65 I HN 0.189 nan 8.210 nan 0.000 0.427 66 S N 0.551 116.237 115.700 -0.024 0.000 2.474 66 S HA -0.185 4.278 4.470 -0.012 0.000 0.235 66 S C 1.809 176.391 174.600 -0.030 0.000 0.997 66 S CA 1.420 59.609 58.200 -0.018 0.000 0.949 66 S CB -0.020 63.166 63.200 -0.022 0.000 0.766 66 S HN 0.333 nan 8.310 nan 0.000 0.517 67 K N 0.784 121.160 120.400 -0.039 0.000 2.025 67 K HA 0.226 4.539 4.320 -0.012 0.000 0.211 67 K C 1.172 177.742 176.600 -0.050 0.000 1.029 67 K CA 0.965 57.238 56.287 -0.024 0.000 0.948 67 K CB -1.149 31.364 32.500 0.022 0.000 0.768 67 K HN 0.265 nan 8.250 nan 0.000 0.446 68 G N 1.532 110.270 108.800 -0.103 0.000 2.732 68 G HA2 0.149 4.101 3.960 -0.012 0.000 0.244 68 G HA3 0.149 4.101 3.960 -0.012 0.000 0.244 68 G C -2.381 172.468 174.900 -0.084 0.000 1.226 68 G CA -0.907 44.134 45.100 -0.098 0.000 0.860 68 G HN 0.340 nan 8.290 nan 0.000 0.583 69 P HA 0.413 nan 4.420 nan 0.000 0.281 69 P C -0.873 176.394 177.300 -0.055 0.000 1.249 69 P CA -0.415 62.660 63.100 -0.042 0.000 0.810 69 P CB 1.906 33.589 31.700 -0.028 0.000 1.008 70 V N 2.198 122.086 119.914 -0.042 0.000 2.760 70 V HA 0.210 4.322 4.120 -0.012 0.000 0.309 70 V C -0.308 175.745 176.094 -0.067 0.000 1.077 70 V CA -0.771 61.490 62.300 -0.065 0.000 0.910 70 V CB 2.653 34.443 31.823 -0.055 0.000 1.008 70 V HN 0.217 nan 8.190 nan 0.000 0.424 71 V N 4.701 124.561 119.914 -0.090 0.000 2.311 71 V HA 0.645 4.758 4.120 -0.012 0.000 0.275 71 V C 0.532 176.552 176.094 -0.124 0.000 1.022 71 V CA -0.451 61.805 62.300 -0.072 0.000 0.830 71 V CB 1.356 33.154 31.823 -0.042 0.000 1.012 71 V HN 0.969 nan 8.190 nan 0.000 0.452 72 A N 7.000 129.764 122.820 -0.093 0.000 2.331 72 A HA 0.896 5.208 4.320 -0.012 0.000 0.283 72 A C -0.320 177.418 177.584 0.257 0.000 1.142 72 A CA -0.224 51.773 52.037 -0.066 0.000 0.812 72 A CB 0.527 19.455 19.000 -0.120 0.000 1.074 72 A HN 0.804 nan 8.150 nan 0.000 0.497 73 M N 1.653 121.339 119.600 0.143 0.000 2.531 73 M HA 0.485 4.958 4.480 -0.012 0.000 0.286 73 M C -1.285 175.017 176.300 0.002 0.000 1.232 73 M CA -0.509 54.846 55.300 0.091 0.000 0.877 73 M CB 2.711 35.339 32.600 0.047 0.000 1.726 73 M HN 0.323 nan 8.290 nan 0.000 0.463 74 V N 1.029 120.772 119.914 -0.285 0.000 2.487 74 V HA 0.522 4.634 4.120 -0.012 0.000 0.298 74 V C -1.646 174.266 176.094 -0.302 0.000 1.028 74 V CA -0.507 61.667 62.300 -0.211 0.000 0.860 74 V CB 1.617 33.224 31.823 -0.360 0.000 0.991 74 V HN 0.795 nan 8.190 nan 0.000 0.427 75 W N 2.062 123.267 121.300 -0.159 0.000 2.689 75 W HA 0.700 5.353 4.660 -0.010 0.000 0.340 75 W C 0.052 176.514 176.519 -0.095 0.000 1.060 75 W CA -0.402 56.870 57.345 -0.122 0.000 1.218 75 W CB 1.563 30.908 29.460 -0.192 0.000 1.410 75 W HN 0.484 nan 8.180 nan 0.000 0.528 76 E N 1.067 121.378 120.200 0.184 0.000 2.288 76 E HA 0.719 5.062 4.350 -0.012 0.000 0.268 76 E C -0.233 176.533 176.600 0.277 0.000 0.885 76 E CA -0.710 55.768 56.400 0.130 0.000 0.767 76 E CB 2.036 31.761 29.700 0.041 0.000 1.220 76 E HN 0.667 nan 8.360 nan 0.000 0.427 77 G N 0.601 109.557 108.800 0.260 0.000 2.345 77 G HA2 0.073 4.026 3.960 -0.012 0.000 0.310 77 G HA3 0.073 4.026 3.960 -0.012 0.000 0.310 77 G C -0.981 174.145 174.900 0.376 0.000 1.476 77 G CA -0.572 44.785 45.100 0.429 0.000 0.978 77 G HN 0.448 nan 8.290 nan 0.000 0.656 78 V N 0.253 120.337 119.914 0.283 0.000 2.644 78 V HA 0.306 4.418 4.120 -0.012 0.000 0.305 78 V C 1.202 177.442 176.094 0.244 0.000 1.053 78 V CA 1.273 63.683 62.300 0.183 0.000 1.186 78 V CB 0.747 32.627 31.823 0.094 0.000 0.895 78 V HN 1.565 nan 8.190 nan 0.000 0.490 79 D N 2.908 123.401 120.400 0.156 0.000 2.697 79 D HA -0.248 4.384 4.640 -0.012 0.000 0.235 79 D C 0.759 177.158 176.300 0.165 0.000 1.167 79 D CA 0.923 55.004 54.000 0.135 0.000 0.656 79 D CB -0.336 40.531 40.800 0.111 0.000 1.025 79 D HN 0.630 nan 8.370 nan 0.000 0.419 80 M N -0.035 119.628 119.600 0.105 0.000 2.086 80 M HA -0.056 4.417 4.480 -0.012 0.000 0.261 80 M C 1.926 178.183 176.300 -0.072 0.000 1.067 80 M CA 1.572 56.817 55.300 -0.092 0.000 1.116 80 M CB -0.700 31.841 32.600 -0.098 0.000 1.348 80 M HN 0.212 nan 8.290 nan 0.000 0.407 81 V N -0.271 119.642 119.914 -0.001 0.000 2.261 81 V HA -0.292 3.821 4.120 -0.012 0.000 0.246 81 V C 2.361 178.460 176.094 0.008 0.000 1.047 81 V CA 2.020 64.325 62.300 0.009 0.000 1.015 81 V CB -0.813 31.029 31.823 0.032 0.000 0.642 81 V HN 0.385 nan 8.190 nan 0.000 0.446 82 K N -0.419 119.996 120.400 0.025 0.000 2.026 82 K HA -0.153 4.160 4.320 -0.012 0.000 0.208 82 K C 2.347 178.960 176.600 0.021 0.000 1.048 82 K CA 1.279 57.581 56.287 0.024 0.000 0.929 82 K CB -0.230 32.290 32.500 0.034 0.000 0.713 82 K HN 0.357 nan 8.250 nan 0.000 0.439 83 Q N -0.810 119.019 119.800 0.048 0.000 2.172 83 Q HA -0.015 4.317 4.340 -0.012 0.000 0.200 83 Q C 2.148 178.145 176.000 -0.004 0.000 0.964 83 Q CA 1.479 57.320 55.803 0.064 0.000 0.855 83 Q CB -0.272 28.599 28.738 0.222 0.000 0.918 83 Q HN 0.468 nan 8.270 nan 0.000 0.444 84 G N 0.974 109.762 108.800 -0.021 0.000 2.421 84 G HA2 -0.262 3.690 3.960 -0.012 0.000 0.216 84 G HA3 -0.262 3.690 3.960 -0.012 0.000 0.216 84 G C 1.602 176.499 174.900 -0.005 0.000 1.171 84 G CA 0.414 45.523 45.100 0.015 0.000 0.775 84 G HN 0.249 nan 8.290 nan 0.000 0.543 85 R N 0.102 120.593 120.500 -0.015 0.000 2.091 85 R HA -0.065 4.267 4.340 -0.012 0.000 0.238 85 R C 2.575 178.857 176.300 -0.029 0.000 1.136 85 R CA 1.595 57.682 56.100 -0.021 0.000 0.959 85 R CB -0.220 30.072 30.300 -0.014 0.000 0.856 85 R HN 0.313 nan 8.270 nan 0.000 0.437 86 K N 0.761 121.140 120.400 -0.035 0.000 2.057 86 K HA -0.084 4.228 4.320 -0.012 0.000 0.207 86 K C 2.013 178.563 176.600 -0.083 0.000 1.049 86 K CA 1.047 57.306 56.287 -0.046 0.000 0.931 86 K CB -0.022 32.458 32.500 -0.034 0.000 0.714 86 K HN 0.101 nan 8.250 nan 0.000 0.440 87 L N 0.531 121.671 121.223 -0.138 0.000 2.141 87 L HA -0.147 4.186 4.340 -0.012 0.000 0.209 87 L C 2.229 179.003 176.870 -0.159 0.000 1.094 87 L CA 0.922 55.622 54.840 -0.234 0.000 0.763 87 L CB -0.229 41.510 42.059 -0.532 0.000 0.908 87 L HN 0.276 nan 8.230 nan 0.000 0.437 88 I N -1.076 119.446 120.570 -0.080 0.000 2.235 88 I HA 0.009 4.171 4.170 -0.012 0.000 0.241 88 I C 1.248 177.356 176.117 -0.015 0.000 1.085 88 I CA 0.888 62.181 61.300 -0.011 0.000 1.378 88 I CB -0.239 37.774 38.000 0.021 0.000 1.076 88 I HN 0.389 nan 8.210 nan 0.000 0.415 89 G N 0.569 109.355 108.800 -0.023 0.000 2.498 89 G HA2 -0.150 3.802 3.960 -0.012 0.000 0.651 89 G HA3 -0.150 3.802 3.960 -0.012 0.000 0.651 89 G C -0.614 174.285 174.900 -0.003 0.000 1.284 89 G CA -0.799 44.289 45.100 -0.019 0.000 0.950 89 G HN 0.184 nan 8.290 nan 0.000 0.511 90 E N -0.671 119.529 120.200 0.000 0.000 2.428 90 E HA 0.440 4.782 4.350 -0.012 0.000 0.257 90 E C 1.994 178.609 176.600 0.026 0.000 1.197 90 E CA 0.780 57.187 56.400 0.011 0.000 0.974 90 E CB 0.381 30.086 29.700 0.008 0.000 0.976 90 E HN 0.609 nan 8.360 nan 0.000 0.463 91 T N 0.286 114.862 114.554 0.037 0.000 2.746 91 T HA -0.191 4.151 4.350 -0.012 0.000 0.267 91 T C 0.763 175.494 174.700 0.052 0.000 1.039 91 T CA 1.230 63.363 62.100 0.055 0.000 1.142 91 T CB -0.242 68.665 68.868 0.065 0.000 0.866 91 T HN 0.365 nan 8.240 nan 0.000 0.444 92 N N 2.701 121.423 118.700 0.037 0.000 2.406 92 N HA 0.195 4.927 4.740 -0.012 0.000 0.251 92 N C -2.349 173.175 175.510 0.024 0.000 1.069 92 N CA -2.266 50.802 53.050 0.031 0.000 0.947 92 N CB 1.482 39.983 38.487 0.022 0.000 1.111 92 N HN -0.087 nan 8.380 nan 0.000 0.497 93 P HA -0.040 nan 4.420 nan 0.000 0.230 93 P C 0.679 177.983 177.300 0.007 0.000 1.158 93 P CA 0.864 63.977 63.100 0.020 0.000 0.769 93 P CB 0.233 31.953 31.700 0.035 0.000 0.807 94 L N -1.303 119.925 121.223 0.008 0.000 2.209 94 L HA -0.021 4.312 4.340 -0.012 0.000 0.207 94 L C 2.105 178.973 176.870 -0.003 0.000 1.094 94 L CA 1.715 56.556 54.840 0.002 0.000 0.790 94 L CB -1.453 40.608 42.059 0.004 0.000 0.932 94 L HN 0.049 nan 8.230 nan 0.000 0.447 95 T N -3.609 110.945 114.554 -0.001 0.000 3.081 95 T HA 0.070 4.413 4.350 -0.012 0.000 0.250 95 T C 0.925 175.620 174.700 -0.008 0.000 1.100 95 T CA 0.075 62.173 62.100 -0.004 0.000 1.038 95 T CB -0.299 68.570 68.868 0.001 0.000 0.962 95 T HN 0.258 nan 8.240 nan 0.000 0.516 96 S N 2.862 118.556 115.700 -0.009 0.000 2.548 96 S HA 0.269 4.731 4.470 -0.012 0.000 0.277 96 S C 0.119 174.700 174.600 -0.031 0.000 1.315 96 S CA -1.104 57.086 58.200 -0.017 0.000 1.050 96 S CB 0.247 63.440 63.200 -0.013 0.000 0.918 96 S HN 0.469 nan 8.310 nan 0.000 0.497 97 N N 2.268 120.946 118.700 -0.036 0.000 2.453 97 N HA 0.094 4.826 4.740 -0.012 0.000 0.253 97 N C 0.357 175.827 175.510 -0.065 0.000 1.252 97 N CA -0.104 52.919 53.050 -0.045 0.000 0.917 97 N CB 0.251 38.713 38.487 -0.042 0.000 1.117 97 N HN 0.850 nan 8.380 nan 0.000 0.442 98 T N -2.577 111.936 114.554 -0.069 0.000 2.918 98 T HA 0.418 4.760 4.350 -0.012 0.000 0.302 98 T C 1.303 175.942 174.700 -0.101 0.000 1.045 98 T CA 0.148 62.192 62.100 -0.095 0.000 1.114 98 T CB 1.191 70.009 68.868 -0.083 0.000 0.965 98 T HN 0.805 nan 8.240 nan 0.000 0.540 99 G N 1.704 110.423 108.800 -0.135 0.000 2.313 99 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.215 99 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.215 99 G C 0.400 175.212 174.900 -0.147 0.000 1.023 99 G CA 0.263 45.286 45.100 -0.128 0.000 0.626 99 G HN 1.509 nan 8.290 nan 0.000 0.503 100 T N -0.329 114.141 114.554 -0.140 0.000 2.882 100 T HA 0.678 5.021 4.350 -0.012 0.000 0.287 100 T C 1.787 176.391 174.700 -0.160 0.000 1.014 100 T CA 0.016 62.039 62.100 -0.128 0.000 1.049 100 T CB 1.471 70.286 68.868 -0.088 0.000 1.001 100 T HN 0.306 nan 8.240 nan 0.000 0.525 101 I N 0.788 121.312 120.570 -0.078 0.000 2.099 101 I HA -0.188 3.974 4.170 -0.012 0.000 0.239 101 I C 3.126 179.260 176.117 0.028 0.000 1.066 101 I CA 1.524 62.848 61.300 0.038 0.000 1.324 101 I CB -0.342 37.751 38.000 0.155 0.000 1.037 101 I HN 0.690 nan 8.210 nan 0.000 0.401 102 R N 0.421 120.939 120.500 0.030 0.000 2.115 102 R HA -0.084 4.249 4.340 -0.012 0.000 0.230 102 R C 2.237 178.527 176.300 -0.016 0.000 1.111 102 R CA 1.321 57.447 56.100 0.043 0.000 0.976 102 R CB -0.538 29.788 30.300 0.043 0.000 0.870 102 R HN 0.472 nan 8.270 nan 0.000 0.445 103 G N 0.001 108.754 108.800 -0.077 0.000 2.712 103 G HA2 -0.140 3.813 3.960 -0.012 0.000 0.212 103 G HA3 -0.140 3.813 3.960 -0.012 0.000 0.212 103 G C 0.618 175.411 174.900 -0.179 0.000 1.142 103 G CA 0.254 45.294 45.100 -0.099 0.000 0.789 103 G HN 0.162 nan 8.290 nan 0.000 0.535 104 D N -0.577 119.616 120.400 -0.346 0.000 2.324 104 D HA 0.138 4.771 4.640 -0.012 0.000 0.212 104 D C 1.167 177.109 176.300 -0.597 0.000 0.984 104 D CA 0.311 53.936 54.000 -0.625 0.000 0.885 104 D CB 0.189 40.312 40.800 -1.129 0.000 0.996 104 D HN 0.310 nan 8.370 nan 0.000 0.505 105 F N -0.375 119.580 119.950 0.009 0.000 2.789 105 F HA 0.270 4.790 4.527 -0.011 0.000 0.320 105 F C 0.529 176.341 175.800 0.021 0.000 1.079 105 F CA -0.721 57.288 58.000 0.015 0.000 1.205 105 F CB 0.193 39.205 39.000 0.019 0.000 1.046 105 F HN -0.154 nan 8.300 nan 0.000 0.586 106 C N 0.590 119.984 119.300 0.156 0.000 2.562 106 C HA 0.622 5.074 4.460 -0.012 0.000 0.332 106 C C 1.365 176.395 174.990 0.066 0.000 1.201 106 C CA -0.551 58.536 59.018 0.115 0.000 1.803 106 C CB 1.596 29.403 27.740 0.113 0.000 2.328 106 C HN 0.330 nan 8.230 nan 0.000 0.500 107 L N 0.026 121.284 121.223 0.059 0.000 2.806 107 L HA 0.334 4.666 4.340 -0.012 0.000 0.242 107 L C 0.532 177.421 176.870 0.033 0.000 1.068 107 L CA 0.506 55.369 54.840 0.038 0.000 0.923 107 L CB 0.198 42.277 42.059 0.034 0.000 1.364 107 L HN 0.711 nan 8.230 nan 0.000 0.511 108 E N 0.147 120.371 120.200 0.040 0.000 2.222 108 E HA 0.151 4.494 4.350 -0.012 0.000 0.267 108 E C 0.232 176.858 176.600 0.044 0.000 0.884 108 E CA -0.261 56.158 56.400 0.032 0.000 0.764 108 E CB 3.210 32.923 29.700 0.022 0.000 1.169 108 E HN -0.116 nan 8.360 nan 0.000 0.413 109 V N 3.480 123.419 119.914 0.040 0.000 2.720 109 V HA -0.164 3.948 4.120 -0.012 0.000 0.256 109 V C 1.725 177.861 176.094 0.069 0.000 1.082 109 V CA 2.610 64.943 62.300 0.056 0.000 1.101 109 V CB -0.047 31.805 31.823 0.048 0.000 0.693 109 V HN 0.740 nan 8.190 nan 0.000 0.479 110 S N -0.258 115.469 115.700 0.044 0.000 2.406 110 S HA -0.015 4.447 4.470 -0.012 0.000 0.228 110 S C 1.006 175.643 174.600 0.063 0.000 1.020 110 S CA 0.700 58.919 58.200 0.031 0.000 0.965 110 S CB -0.144 63.040 63.200 -0.027 0.000 0.798 110 S HN 0.620 nan 8.310 nan 0.000 0.488 111 K N 3.042 123.484 120.400 0.072 0.000 2.679 111 K HA 0.252 4.564 4.320 -0.012 0.000 0.188 111 K C -1.038 175.633 176.600 0.118 0.000 1.055 111 K CA -0.279 56.075 56.287 0.112 0.000 1.006 111 K CB 0.366 32.914 32.500 0.082 0.000 1.317 111 K HN 0.444 nan 8.250 nan 0.000 0.584 112 N N 0.436 119.218 118.700 0.137 0.000 2.389 112 N HA -0.024 4.709 4.740 -0.012 0.000 0.260 112 N C 1.004 176.594 175.510 0.134 0.000 1.191 112 N CA -0.044 53.082 53.050 0.126 0.000 0.885 112 N CB -0.093 38.462 38.487 0.113 0.000 1.162 112 N HN 0.139 nan 8.380 nan 0.000 0.512 113 V N -2.704 117.291 119.914 0.135 0.000 0.739 113 V HA -0.361 3.751 4.120 -0.012 0.000 0.060 113 V C 0.193 176.342 176.094 0.091 0.000 2.496 113 V CA 2.085 64.450 62.300 0.108 0.000 3.534 113 V CB -1.818 30.065 31.823 0.099 0.000 1.205 113 V HN 0.460 nan 8.190 nan 0.000 1.061 114 I N -0.369 120.264 120.570 0.106 0.000 2.769 114 I HA 0.768 4.930 4.170 -0.012 0.000 0.298 114 I C -0.550 175.641 176.117 0.124 0.000 1.128 114 I CA -0.780 60.566 61.300 0.077 0.000 1.031 114 I CB 2.098 40.138 38.000 0.066 0.000 1.235 114 I HN 0.577 nan 8.210 nan 0.000 0.423 115 H N 4.704 123.763 119.070 -0.018 0.000 2.492 115 H HA 0.785 5.334 4.556 -0.011 0.000 0.345 115 H C -0.719 174.581 175.328 -0.046 0.000 1.136 115 H CA -0.304 55.759 56.048 0.025 0.000 1.202 115 H CB 1.881 31.697 29.762 0.090 0.000 1.524 115 H HN 0.665 nan 8.280 nan 0.000 0.506 116 G N 2.213 110.621 108.800 -0.653 0.000 2.571 116 G HA2 0.391 4.344 3.960 -0.012 0.000 0.304 116 G HA3 0.391 4.344 3.960 -0.012 0.000 0.304 116 G C -1.068 173.466 174.900 -0.610 0.000 1.314 116 G CA -0.893 43.912 45.100 -0.492 0.000 0.975 116 G HN 0.691 nan 8.290 nan 0.000 0.485 117 S N 0.657 116.230 115.700 -0.211 0.000 2.549 117 S HA 0.114 4.576 4.470 -0.012 0.000 0.283 117 S C 1.015 175.615 174.600 -0.001 0.000 1.320 117 S CA -0.172 58.043 58.200 0.025 0.000 1.058 117 S CB 1.244 64.549 63.200 0.175 0.000 0.882 117 S HN 0.769 nan 8.310 nan 0.000 0.498 118 D N 0.715 121.142 120.400 0.046 0.000 2.305 118 D HA -0.010 4.623 4.640 -0.012 0.000 0.206 118 D C 0.666 176.991 176.300 0.042 0.000 0.974 118 D CA 0.279 54.300 54.000 0.036 0.000 0.871 118 D CB 0.007 40.838 40.800 0.051 0.000 0.947 118 D HN 0.484 nan 8.370 nan 0.000 0.516 119 S N -1.077 114.657 115.700 0.057 0.000 2.607 119 S HA 0.366 4.828 4.470 -0.012 0.000 0.273 119 S C 0.808 175.445 174.600 0.061 0.000 1.148 119 S CA -0.700 57.530 58.200 0.051 0.000 0.833 119 S CB 1.967 65.195 63.200 0.047 0.000 1.130 119 S HN -0.178 nan 8.310 nan 0.000 0.470 120 V N 1.467 121.413 119.914 0.052 0.000 2.332 120 V HA -0.170 3.943 4.120 -0.012 0.000 0.248 120 V C 2.981 179.110 176.094 0.059 0.000 1.055 120 V CA 2.666 64.999 62.300 0.055 0.000 1.038 120 V CB -1.595 30.255 31.823 0.045 0.000 0.651 120 V HN 1.023 nan 8.190 nan 0.000 0.450 121 A N -1.135 121.716 122.820 0.052 0.000 1.930 121 A HA -0.206 4.107 4.320 -0.012 0.000 0.217 121 A C 2.511 180.132 177.584 0.061 0.000 1.175 121 A CA 2.132 54.198 52.037 0.049 0.000 0.627 121 A CB -0.672 18.352 19.000 0.039 0.000 0.815 121 A HN 0.457 nan 8.150 nan 0.000 0.443 122 S N -0.756 114.987 115.700 0.072 0.000 2.383 122 S HA 0.024 4.487 4.470 -0.012 0.000 0.227 122 S C 2.235 176.913 174.600 0.130 0.000 1.026 122 S CA 1.138 59.394 58.200 0.093 0.000 0.981 122 S CB -0.359 62.903 63.200 0.104 0.000 0.818 122 S HN 0.759 nan 8.310 nan 0.000 0.472 123 A N 2.376 125.277 122.820 0.134 0.000 1.858 123 A HA -0.128 4.184 4.320 -0.012 0.000 0.216 123 A C 1.930 179.600 177.584 0.143 0.000 1.190 123 A CA 1.670 53.809 52.037 0.170 0.000 0.617 123 A CB -0.832 18.252 19.000 0.140 0.000 0.827 123 A HN 0.494 nan 8.150 nan 0.000 0.443 124 N N -0.214 118.546 118.700 0.099 0.000 2.223 124 N HA -0.150 4.582 4.740 -0.012 0.000 0.185 124 N C 1.649 177.202 175.510 0.072 0.000 1.016 124 N CA 1.489 54.586 53.050 0.079 0.000 0.863 124 N CB -0.327 38.195 38.487 0.057 0.000 0.983 124 N HN 0.658 nan 8.380 nan 0.000 0.429 125 K N 1.239 121.680 120.400 0.069 0.000 2.002 125 K HA -0.094 4.218 4.320 -0.012 0.000 0.209 125 K C 1.650 178.286 176.600 0.059 0.000 1.048 125 K CA 1.228 57.547 56.287 0.053 0.000 0.930 125 K CB 0.033 32.561 32.500 0.047 0.000 0.714 125 K HN 0.161 nan 8.250 nan 0.000 0.438 126 E N 0.403 120.660 120.200 0.094 0.000 2.077 126 E HA -0.178 4.165 4.350 -0.012 0.000 0.193 126 E C 2.034 178.639 176.600 0.009 0.000 0.989 126 E CA 1.360 57.808 56.400 0.080 0.000 0.800 126 E CB -0.069 29.727 29.700 0.161 0.000 0.746 126 E HN 0.322 nan 8.360 nan 0.000 0.452 127 I N 1.332 121.956 120.570 0.089 0.000 2.226 127 I HA -0.283 3.879 4.170 -0.012 0.000 0.245 127 I C 1.987 178.220 176.117 0.193 0.000 1.100 127 I CA 0.865 62.273 61.300 0.180 0.000 1.374 127 I CB -0.226 37.864 38.000 0.149 0.000 1.057 127 I HN 0.080 nan 8.210 nan 0.000 0.413 128 N N 0.694 119.456 118.700 0.104 0.000 2.166 128 N HA -0.177 4.555 4.740 -0.012 0.000 0.186 128 N C 1.760 177.284 175.510 0.022 0.000 1.019 128 N CA 1.240 54.331 53.050 0.068 0.000 0.856 128 N CB -0.314 38.195 38.487 0.036 0.000 0.993 128 N HN 0.437 nan 8.380 nan 0.000 0.426 129 I N -1.616 118.934 120.570 -0.034 0.000 2.406 129 I HA -0.034 4.128 4.170 -0.012 0.000 0.249 129 I C 1.495 177.427 176.117 -0.309 0.000 1.122 129 I CA 1.139 62.325 61.300 -0.191 0.000 1.431 129 I CB -0.100 37.739 38.000 -0.268 0.000 1.087 129 I HN 0.068 nan 8.210 nan 0.000 0.424 130 W N -0.387 120.773 121.300 -0.234 0.000 2.576 130 W HA 0.254 4.908 4.660 -0.011 0.000 0.275 130 W C 0.420 176.684 176.519 -0.426 0.000 1.241 130 W CA 0.031 57.153 57.345 -0.370 0.000 1.328 130 W CB 0.012 29.149 29.460 -0.538 0.000 1.092 130 W HN -0.108 nan 8.180 nan 0.000 0.586 131 F N 0.366 120.394 119.950 0.129 0.000 2.561 131 F HA 0.398 4.918 4.527 -0.012 0.000 0.321 131 F C 0.234 176.057 175.800 0.038 0.000 1.065 131 F CA -1.484 56.570 58.000 0.091 0.000 0.934 131 F CB 1.232 40.292 39.000 0.101 0.000 1.215 131 F HN -0.555 nan 8.300 nan 0.000 0.471 132 K N 0.565 121.100 120.400 0.225 0.000 2.118 132 K HA 0.575 4.887 4.320 -0.012 0.000 0.264 132 K C 0.670 177.350 176.600 0.132 0.000 1.000 132 K CA -0.262 56.101 56.287 0.128 0.000 0.929 132 K CB 1.232 33.780 32.500 0.080 0.000 1.021 132 K HN 0.702 nan 8.250 nan 0.000 0.463 133 A N 1.883 124.752 122.820 0.081 0.000 1.940 133 A HA -0.236 4.077 4.320 -0.012 0.000 0.219 133 A C 2.005 179.622 177.584 0.054 0.000 1.176 133 A CA 1.976 54.049 52.037 0.060 0.000 0.631 133 A CB -0.659 18.365 19.000 0.040 0.000 0.814 133 A HN 0.978 nan 8.150 nan 0.000 0.446 134 E N 0.303 120.536 120.200 0.055 0.000 2.204 134 E HA -0.248 4.094 4.350 -0.012 0.000 0.195 134 E C 1.479 178.114 176.600 0.058 0.000 0.990 134 E CA 1.441 57.869 56.400 0.047 0.000 0.821 134 E CB -0.349 29.375 29.700 0.040 0.000 0.750 134 E HN 0.771 nan 8.360 nan 0.000 0.477 135 E N 0.885 121.141 120.200 0.094 0.000 2.107 135 E HA 0.006 4.349 4.350 -0.012 0.000 0.191 135 E C 0.650 177.281 176.600 0.053 0.000 0.982 135 E CA 0.192 56.666 56.400 0.125 0.000 0.809 135 E CB -0.023 29.849 29.700 0.287 0.000 0.756 135 E HN 0.333 nan 8.360 nan 0.000 0.459 136 L N 3.402 124.631 121.223 0.009 0.000 2.530 136 L HA 0.046 4.379 4.340 -0.012 0.000 0.273 136 L C 0.379 177.247 176.870 -0.005 0.000 1.141 136 L CA 0.086 54.892 54.840 -0.057 0.000 0.905 136 L CB -0.462 41.560 42.059 -0.060 0.000 1.202 136 L HN 0.069 nan 8.230 nan 0.000 0.473 137 T N 0.812 115.373 114.554 0.011 0.000 2.806 137 T HA 0.355 4.697 4.350 -0.012 0.000 0.290 137 T C -0.078 174.717 174.700 0.160 0.000 0.966 137 T CA -1.009 61.135 62.100 0.072 0.000 1.060 137 T CB 1.395 70.290 68.868 0.045 0.000 0.927 137 T HN 0.562 nan 8.240 nan 0.000 0.485 138 Q N 3.720 123.602 119.800 0.135 0.000 2.274 138 Q HA 0.501 4.833 4.340 -0.012 0.000 0.256 138 Q C -0.770 175.381 176.000 0.251 0.000 0.927 138 Q CA -0.940 54.939 55.803 0.127 0.000 0.939 138 Q CB 1.103 29.873 28.738 0.053 0.000 1.201 138 Q HN 0.909 nan 8.270 nan 0.000 0.426 139 W N 0.724 122.011 121.300 -0.021 0.000 3.167 139 W HA 0.503 5.155 4.660 -0.014 0.000 0.324 139 W C -1.579 174.956 176.519 0.026 0.000 1.230 139 W CA -1.162 56.179 57.345 -0.006 0.000 1.184 139 W CB 0.990 30.433 29.460 -0.028 0.000 1.414 139 W HN 0.468 nan 8.180 nan 0.000 0.551 140 K N 2.625 123.105 120.400 0.132 0.000 2.316 140 K HA 0.080 4.393 4.320 -0.012 0.000 0.289 140 K C -0.353 176.287 176.600 0.066 0.000 1.070 140 K CA -0.451 55.847 56.287 0.018 0.000 0.928 140 K CB 0.318 32.883 32.500 0.109 0.000 1.039 140 K HN 0.627 nan 8.250 nan 0.000 0.480 141 H N 2.351 121.208 119.070 -0.355 0.000 2.878 141 H HA -0.041 4.508 4.556 -0.012 0.000 0.290 141 H C 1.037 176.416 175.328 0.085 0.000 1.065 141 H CA -0.232 55.700 56.048 -0.194 0.000 1.477 141 H CB 0.607 30.158 29.762 -0.350 0.000 1.484 141 H HN 0.703 nan 8.280 nan 0.000 0.504 142 H N 4.033 123.321 119.070 0.364 0.000 2.387 142 H HA -0.133 4.416 4.556 -0.012 0.000 0.299 142 H C 1.517 176.863 175.328 0.031 0.000 1.099 142 H CA 1.873 58.029 56.048 0.180 0.000 1.315 142 H CB 0.364 30.265 29.762 0.231 0.000 1.380 142 H HN 0.651 nan 8.280 nan 0.000 0.513 143 M N -0.130 119.348 119.600 -0.203 0.000 2.595 143 M HA -0.004 4.468 4.480 -0.012 0.000 0.248 143 M C 1.694 177.806 176.300 -0.315 0.000 1.119 143 M CA 0.597 55.727 55.300 -0.284 0.000 1.079 143 M CB -0.108 32.323 32.600 -0.281 0.000 1.472 143 M HN 0.072 nan 8.290 nan 0.000 0.501 144 K N 0.883 121.052 120.400 -0.385 0.000 2.209 144 K HA -0.118 4.195 4.320 -0.012 0.000 0.204 144 K C 1.742 178.240 176.600 -0.170 0.000 1.048 144 K CA 0.972 57.127 56.287 -0.219 0.000 0.940 144 K CB -0.080 32.337 32.500 -0.138 0.000 0.729 144 K HN 0.340 nan 8.250 nan 0.000 0.451 145 E N -1.337 118.732 120.200 -0.219 0.000 2.097 145 E HA -0.202 4.140 4.350 -0.012 0.000 0.196 145 E C 0.759 177.119 176.600 -0.400 0.000 1.000 145 E CA 1.350 57.540 56.400 -0.350 0.000 0.804 145 E CB -0.067 29.338 29.700 -0.491 0.000 0.740 145 E HN 0.456 nan 8.360 nan 0.000 0.454 146 W N -0.875 120.337 121.300 -0.147 0.000 3.316 146 W HA 0.269 4.921 4.660 -0.013 0.000 0.327 146 W C 1.357 177.813 176.519 -0.104 0.000 1.232 146 W CA -0.370 56.906 57.345 -0.114 0.000 1.805 146 W CB 0.467 29.861 29.460 -0.110 0.000 1.090 146 W HN 0.038 nan 8.180 nan 0.000 0.654 147 I N -2.183 118.412 120.570 0.043 0.000 4.124 147 I HA 0.082 4.245 4.170 -0.012 0.000 0.311 147 I C 0.880 176.973 176.117 -0.040 0.000 1.259 147 I CA 0.261 61.558 61.300 -0.006 0.000 1.315 147 I CB 0.116 38.090 38.000 -0.045 0.000 1.223 147 I HN -0.252 nan 8.210 nan 0.000 0.441 148 C N 0.138 119.399 119.300 -0.065 0.000 2.710 148 C HA 0.604 5.057 4.460 -0.012 0.000 0.367 148 C C 1.054 175.990 174.990 -0.090 0.000 1.315 148 C CA -0.677 58.300 59.018 -0.068 0.000 1.764 148 C CB 1.616 29.317 27.740 -0.064 0.000 2.182 148 C HN 0.464 nan 8.230 nan 0.000 0.491 149 S N 0.000 115.654 115.700 -0.077 0.000 2.498 149 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 149 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 149 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517