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 2ahc_1_C DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL SADGEPWLAG RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.039 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.221 63.200 0.034 0.000 0.593 2 H N 6.052 125.113 119.070 -0.016 0.000 2.848 2 H HA 0.405 4.962 4.556 0.002 0.000 0.341 2 H C -1.499 173.823 175.328 -0.010 0.000 1.060 2 H CA -0.545 55.496 56.048 -0.012 0.000 1.444 2 H CB 1.164 30.920 29.762 -0.011 0.000 1.446 2 H HN 0.170 nan 8.280 nan 0.000 0.583 3 P HA -0.268 nan 4.420 nan 0.000 0.217 3 P C 0.890 178.200 177.300 0.016 0.000 1.151 3 P CA 2.090 65.078 63.100 -0.187 0.000 0.849 3 P CB -0.039 31.503 31.700 -0.263 0.000 0.787 4 A N -0.362 122.607 122.820 0.249 0.000 1.968 4 A HA -0.073 4.248 4.320 0.002 0.000 0.217 4 A C 2.317 179.993 177.584 0.153 0.000 1.169 4 A CA 0.956 53.131 52.037 0.230 0.000 0.638 4 A CB -1.159 18.010 19.000 0.282 0.000 0.812 4 A HN 0.062 nan 8.150 nan 0.000 0.446 5 L N -0.466 120.870 121.223 0.189 0.000 2.072 5 L HA -0.092 4.249 4.340 0.002 0.000 0.205 5 L C 2.607 179.510 176.870 0.055 0.000 1.079 5 L CA 2.180 57.069 54.840 0.081 0.000 0.752 5 L CB -1.826 40.273 42.059 0.065 0.000 0.906 5 L HN 0.330 nan 8.230 nan 0.000 0.436 6 T N -0.736 113.851 114.554 0.055 0.000 2.737 6 T HA -0.230 4.121 4.350 0.002 0.000 0.269 6 T C 1.883 176.595 174.700 0.020 0.000 1.040 6 T CA 1.190 63.305 62.100 0.024 0.000 1.142 6 T CB -0.036 68.836 68.868 0.006 0.000 0.861 6 T HN 0.218 nan 8.240 nan 0.000 0.456 7 Q N 0.293 120.108 119.800 0.026 0.000 2.297 7 Q HA 0.093 4.434 4.340 0.002 0.000 0.204 7 Q C 2.217 178.230 176.000 0.022 0.000 0.962 7 Q CA 0.677 56.491 55.803 0.018 0.000 0.879 7 Q CB -0.340 28.408 28.738 0.016 0.000 0.947 7 Q HN 0.544 nan 8.270 nan 0.000 0.462 8 L N 0.192 121.433 121.223 0.030 0.000 2.023 8 L HA -0.113 4.228 4.340 0.002 0.000 0.205 8 L C 2.295 179.188 176.870 0.039 0.000 1.073 8 L CA 1.117 55.975 54.840 0.031 0.000 0.745 8 L CB -0.147 41.926 42.059 0.023 0.000 0.900 8 L HN 0.036 nan 8.230 nan 0.000 0.435 9 R N 0.117 120.638 120.500 0.035 0.000 2.159 9 R HA -0.103 4.238 4.340 0.002 0.000 0.237 9 R C 1.951 178.273 176.300 0.036 0.000 1.131 9 R CA 1.038 57.162 56.100 0.040 0.000 0.982 9 R CB -0.485 29.830 30.300 0.025 0.000 0.868 9 R HN 0.510 nan 8.270 nan 0.000 0.453 10 A N 0.923 123.754 122.820 0.019 0.000 2.238 10 A HA 0.039 4.360 4.320 0.002 0.000 0.208 10 A C 0.557 178.131 177.584 -0.016 0.000 1.177 10 A CA -0.157 51.883 52.037 0.006 0.000 0.804 10 A CB -0.061 18.939 19.000 0.000 0.000 0.823 10 A HN 0.052 nan 8.150 nan 0.000 0.482 11 L N 0.460 121.666 121.223 -0.028 0.000 2.525 11 L HA 0.183 4.524 4.340 0.002 0.000 0.278 11 L C 0.416 177.127 176.870 -0.265 0.000 1.218 11 L CA 0.740 55.497 54.840 -0.138 0.000 0.878 11 L CB 0.024 42.004 42.059 -0.133 0.000 1.127 11 L HN 0.271 nan 8.230 nan 0.000 0.492 12 R N 2.764 123.058 120.500 -0.344 0.000 2.494 12 R HA 0.483 4.824 4.340 0.002 0.000 0.305 12 R C -1.157 174.876 176.300 -0.445 0.000 0.959 12 R CA -0.414 55.518 56.100 -0.281 0.000 0.864 12 R CB 0.982 31.226 30.300 -0.093 0.000 1.159 12 R HN 0.439 nan 8.270 nan 0.000 0.446 13 Y N 0.227 120.559 120.300 0.053 0.000 2.565 13 Y HA 0.612 5.163 4.550 0.001 0.000 0.325 13 Y C 0.350 176.273 175.900 0.038 0.000 1.221 13 Y CA -0.455 57.673 58.100 0.048 0.000 1.316 13 Y CB 1.987 40.468 38.460 0.034 0.000 1.404 13 Y HN 0.462 nan 8.280 nan 0.000 0.527 14 S N 0.515 116.362 115.700 0.244 0.000 2.288 14 S HA 0.069 4.540 4.470 0.002 0.000 0.214 14 S C 0.156 174.827 174.600 0.117 0.000 0.720 14 S CA -0.796 57.482 58.200 0.131 0.000 0.934 14 S CB 0.130 63.392 63.200 0.102 0.000 1.349 14 S HN 0.724 nan 8.310 nan 0.000 0.382 15 K N 1.575 122.012 120.400 0.060 0.000 2.334 15 K HA -0.197 4.124 4.320 0.002 0.000 0.204 15 K C 0.773 177.383 176.600 0.018 0.000 1.043 15 K CA 1.263 57.551 56.287 0.002 0.000 0.933 15 K CB -0.197 32.252 32.500 -0.085 0.000 0.734 15 K HN 0.813 nan 8.250 nan 0.000 0.479 16 E N 0.085 120.307 120.200 0.036 0.000 2.442 16 E HA -0.086 4.265 4.350 0.002 0.000 0.260 16 E C -0.650 175.973 176.600 0.039 0.000 1.148 16 E CA 0.022 56.443 56.400 0.035 0.000 0.976 16 E CB 0.401 30.127 29.700 0.044 0.000 0.967 16 E HN -0.045 nan 8.360 nan 0.000 0.454 17 I N 4.611 125.201 120.570 0.033 0.000 2.557 17 I HA 0.268 4.439 4.170 0.002 0.000 0.277 17 I C -2.298 173.831 176.117 0.020 0.000 1.106 17 I CA -1.572 59.743 61.300 0.025 0.000 1.180 17 I CB 0.712 38.733 38.000 0.035 0.000 1.392 17 I HN 0.306 nan 8.210 nan 0.000 0.506 18 P HA 0.774 nan 4.420 nan 0.000 0.287 18 P C -1.141 176.179 177.300 0.033 0.000 1.279 18 P CA -0.839 62.287 63.100 0.043 0.000 0.867 18 P CB 1.880 33.636 31.700 0.094 0.000 1.127 19 A N 1.780 124.641 122.820 0.069 0.000 2.768 19 A HA 0.350 4.671 4.320 0.002 0.000 0.299 19 A C -0.263 177.384 177.584 0.104 0.000 1.171 19 A CA -0.284 51.801 52.037 0.080 0.000 0.759 19 A CB -0.298 18.728 19.000 0.044 0.000 1.267 19 A HN 0.405 nan 8.150 nan 0.000 0.421 20 L N 0.997 122.317 121.223 0.162 0.000 2.762 20 L HA 0.209 4.550 4.340 0.002 0.000 0.250 20 L C 0.430 177.343 176.870 0.070 0.000 1.160 20 L CA 1.414 56.320 54.840 0.111 0.000 0.951 20 L CB -0.782 41.344 42.059 0.112 0.000 1.148 20 L HN 0.778 nan 8.230 nan 0.000 0.424 21 D N -2.256 118.186 120.400 0.069 0.000 3.222 21 D HA 0.044 4.685 4.640 0.002 0.000 0.198 21 D C -2.666 173.661 176.300 0.045 0.000 1.360 21 D CA -0.723 53.305 54.000 0.046 0.000 1.388 21 D CB 0.488 41.313 40.800 0.041 0.000 1.213 21 D HN -0.211 nan 8.370 nan 0.000 0.717 22 P HA -0.007 nan 4.420 nan 0.000 0.231 22 P C -0.263 177.034 177.300 -0.005 0.000 1.210 22 P CA 0.750 63.861 63.100 0.018 0.000 1.332 22 P CB 0.331 32.040 31.700 0.015 0.000 1.594 23 Q N 0.359 120.152 119.800 -0.012 0.000 1.428 23 Q HA 0.093 4.434 4.340 0.002 0.000 0.141 23 Q C 0.309 176.289 176.000 -0.032 0.000 0.707 23 Q CA -0.044 55.716 55.803 -0.072 0.000 0.663 23 Q CB 0.040 28.720 28.738 -0.098 0.000 1.145 23 Q HN 0.341 nan 8.270 nan 0.000 0.340 24 L N 1.329 122.580 121.223 0.047 0.000 3.001 24 L HA 0.356 4.697 4.340 0.002 0.000 0.234 24 L C 0.498 177.393 176.870 0.042 0.000 1.321 24 L CA 0.594 55.496 54.840 0.102 0.000 1.138 24 L CB -0.041 42.083 42.059 0.108 0.000 1.503 24 L HN 0.140 nan 8.230 nan 0.000 0.487 25 L N -0.979 120.261 121.223 0.030 0.000 4.139 25 L HA 0.081 4.422 4.340 0.002 0.000 0.423 25 L C -0.523 176.350 176.870 0.005 0.000 1.195 25 L CA 0.206 55.056 54.840 0.016 0.000 1.417 25 L CB 0.522 42.587 42.059 0.010 0.000 1.440 25 L HN 0.075 nan 8.230 nan 0.000 0.581 26 D N -1.503 118.888 120.400 -0.015 0.000 2.567 26 D HA 0.133 4.774 4.640 0.002 0.000 0.268 26 D C 0.252 176.434 176.300 -0.198 0.000 1.448 26 D CA 0.168 54.105 54.000 -0.105 0.000 0.811 26 D CB 0.432 41.141 40.800 -0.151 0.000 1.192 26 D HN 0.273 nan 8.370 nan 0.000 0.488 27 W N -0.647 120.613 121.300 -0.065 0.000 4.754 27 W HA 0.182 4.844 4.660 0.002 0.000 0.168 27 W C -0.254 176.149 176.519 -0.194 0.000 3.340 27 W CA -0.396 56.861 57.345 -0.147 0.000 1.592 27 W CB 0.386 29.685 29.460 -0.267 0.000 1.796 27 W HN -0.318 nan 8.180 nan 0.000 0.674 28 L N 2.776 124.014 121.223 0.026 0.000 2.912 28 L HA 0.251 4.592 4.340 0.002 0.000 0.246 28 L C -0.079 176.809 176.870 0.030 0.000 1.371 28 L CA 1.155 55.953 54.840 -0.070 0.000 1.196 28 L CB -1.229 40.679 42.059 -0.252 0.000 1.596 28 L HN 0.038 nan 8.230 nan 0.000 0.429 29 L N -0.404 120.878 121.223 0.098 0.000 3.172 29 L HA 0.436 4.777 4.340 0.002 0.000 0.278 29 L C -0.624 176.297 176.870 0.085 0.000 0.979 29 L CA -0.367 54.520 54.840 0.078 0.000 1.017 29 L CB 1.484 43.567 42.059 0.040 0.000 1.540 29 L HN 0.213 nan 8.230 nan 0.000 0.392 30 L N 0.249 121.508 121.223 0.061 0.000 4.572 30 L HA -0.010 4.331 4.340 0.002 0.000 0.177 30 L C -0.677 176.224 176.870 0.052 0.000 0.779 30 L CA 1.134 56.005 54.840 0.053 0.000 1.142 30 L CB -0.369 41.729 42.059 0.064 0.000 2.154 30 L HN 0.835 nan 8.230 nan 0.000 0.701 31 E N -0.961 119.276 120.200 0.062 0.000 2.642 31 E HA 0.191 4.542 4.350 0.002 0.000 0.206 31 E C -1.662 174.984 176.600 0.076 0.000 0.939 31 E CA 0.594 57.027 56.400 0.055 0.000 1.372 31 E CB 0.751 30.477 29.700 0.044 0.000 1.334 31 E HN 0.627 nan 8.360 nan 0.000 0.709 32 D N -1.137 119.329 120.400 0.110 0.000 2.648 32 D HA 0.111 4.752 4.640 0.002 0.000 0.244 32 D C -0.577 175.820 176.300 0.162 0.000 1.244 32 D CA -0.593 53.503 54.000 0.160 0.000 0.772 32 D CB 0.667 41.609 40.800 0.236 0.000 1.379 32 D HN -0.075 nan 8.370 nan 0.000 0.428 33 S N -0.210 115.594 115.700 0.174 0.000 3.894 33 S HA -0.196 4.275 4.470 0.002 0.000 0.498 33 S C 1.247 175.881 174.600 0.057 0.000 1.121 33 S CA 0.268 58.523 58.200 0.092 0.000 0.885 33 S CB -0.040 63.190 63.200 0.051 0.000 1.180 33 S HN 0.520 nan 8.310 nan 0.000 0.390 34 M N 3.184 122.803 119.600 0.032 0.000 2.447 34 M HA -0.056 4.425 4.480 0.002 0.000 0.264 34 M C 2.224 178.519 176.300 -0.008 0.000 1.095 34 M CA 1.120 56.492 55.300 0.120 0.000 1.125 34 M CB -1.645 31.014 32.600 0.098 0.000 1.389 34 M HN 0.807 nan 8.290 nan 0.000 0.459 35 T N 1.295 115.731 114.554 -0.197 0.000 2.620 35 T HA -0.212 4.139 4.350 0.002 0.000 0.267 35 T C 1.802 176.486 174.700 -0.026 0.000 1.044 35 T CA 1.761 63.745 62.100 -0.193 0.000 1.161 35 T CB -0.153 68.582 68.868 -0.222 0.000 0.862 35 T HN 0.158 nan 8.240 nan 0.000 0.438 36 K N 0.574 120.943 120.400 -0.051 0.000 2.148 36 K HA 0.128 4.449 4.320 0.002 0.000 0.204 36 K C 2.367 179.004 176.600 0.062 0.000 1.050 36 K CA 0.727 57.002 56.287 -0.020 0.000 0.942 36 K CB -0.095 32.362 32.500 -0.073 0.000 0.724 36 K HN 0.153 nan 8.250 nan 0.000 0.446 37 R N -0.699 119.878 120.500 0.128 0.000 2.193 37 R HA 0.060 4.401 4.340 0.002 0.000 0.213 37 R C 1.920 178.406 176.300 0.309 0.000 1.055 37 R CA 0.683 56.843 56.100 0.101 0.000 0.995 37 R CB -0.352 29.960 30.300 0.020 0.000 0.893 37 R HN 0.180 nan 8.270 nan 0.000 0.459 38 F N 1.694 121.774 119.950 0.215 0.000 2.074 38 F HA -0.056 4.472 4.527 0.002 0.000 0.293 38 F C 2.335 178.208 175.800 0.122 0.000 1.116 38 F CA 0.995 59.179 58.000 0.306 0.000 1.212 38 F CB -0.621 38.500 39.000 0.201 0.000 0.998 38 F HN 0.011 nan 8.300 nan 0.000 0.471 39 E N -0.152 120.199 120.200 0.252 0.000 2.048 39 E HA -0.280 4.071 4.350 0.002 0.000 0.202 39 E C 1.981 178.627 176.600 0.076 0.000 1.021 39 E CA 1.628 58.091 56.400 0.106 0.000 0.825 39 E CB -0.393 29.334 29.700 0.044 0.000 0.756 39 E HN 0.444 nan 8.360 nan 0.000 0.454 40 Q N 0.165 120.002 119.800 0.062 0.000 2.561 40 Q HA -0.138 4.203 4.340 0.002 0.000 0.217 40 Q C 1.397 177.423 176.000 0.044 0.000 0.980 40 Q CA 0.663 56.484 55.803 0.030 0.000 0.927 40 Q CB 0.096 28.832 28.738 -0.004 0.000 0.980 40 Q HN 0.371 nan 8.270 nan 0.000 0.525 41 Q N -0.554 119.304 119.800 0.096 0.000 2.320 41 Q HA 0.100 4.442 4.340 0.002 0.000 0.201 41 Q C 0.480 176.542 176.000 0.102 0.000 0.910 41 Q CA 0.395 56.278 55.803 0.134 0.000 0.946 41 Q CB 0.764 29.673 28.738 0.285 0.000 1.062 41 Q HN 0.485 nan 8.270 nan 0.000 0.503 42 G N 2.287 111.125 108.800 0.062 0.000 2.324 42 G HA2 -0.216 3.745 3.960 0.002 0.000 0.292 42 G HA3 -0.216 3.745 3.960 0.002 0.000 0.292 42 G C -0.325 174.584 174.900 0.015 0.000 1.079 42 G CA 0.182 45.303 45.100 0.036 0.000 1.026 42 G HN 0.042 nan 8.290 nan 0.000 0.506 43 K N -0.088 120.309 120.400 -0.005 0.000 2.469 43 K HA 0.656 4.977 4.320 0.002 0.000 0.254 43 K C 0.082 176.654 176.600 -0.046 0.000 0.939 43 K CA -0.341 55.903 56.287 -0.072 0.000 0.812 43 K CB 1.951 34.319 32.500 -0.220 0.000 1.301 43 K HN 0.514 nan 8.250 nan 0.000 0.433 44 T N -1.196 113.322 114.554 -0.060 0.000 2.771 44 T HA 0.348 4.699 4.350 0.002 0.000 0.291 44 T C 0.070 174.746 174.700 -0.039 0.000 0.954 44 T CA -0.587 61.491 62.100 -0.037 0.000 1.045 44 T CB 0.446 69.295 68.868 -0.032 0.000 0.917 44 T HN 0.169 nan 8.240 nan 0.000 0.484 45 V N 5.467 125.372 119.914 -0.014 0.000 2.530 45 V HA 0.532 4.653 4.120 0.002 0.000 0.282 45 V C 0.655 176.728 176.094 -0.034 0.000 1.048 45 V CA -0.510 61.785 62.300 -0.009 0.000 0.997 45 V CB 0.740 32.545 31.823 -0.030 0.000 0.987 45 V HN 1.154 nan 8.190 nan 0.000 0.477 46 S N 3.739 119.421 115.700 -0.031 0.000 2.570 46 S HA 0.806 5.277 4.470 0.002 0.000 0.286 46 S C -0.976 173.604 174.600 -0.033 0.000 1.099 46 S CA -0.844 57.337 58.200 -0.031 0.000 0.913 46 S CB 1.996 65.181 63.200 -0.024 0.000 1.085 46 S HN 0.346 nan 8.310 nan 0.000 0.480 47 V N 2.061 121.955 119.914 -0.032 0.000 2.398 47 V HA 0.539 4.660 4.120 0.002 0.000 0.286 47 V C -0.185 175.893 176.094 -0.026 0.000 1.026 47 V CA -0.348 61.932 62.300 -0.033 0.000 0.868 47 V CB 1.667 33.474 31.823 -0.028 0.000 0.982 47 V HN 1.059 nan 8.190 nan 0.000 0.443 48 T N 6.209 120.743 114.554 -0.034 0.000 2.771 48 T HA 0.419 4.770 4.350 0.002 0.000 0.281 48 T C -0.171 174.500 174.700 -0.048 0.000 0.982 48 T CA -0.310 61.767 62.100 -0.037 0.000 0.978 48 T CB 1.065 69.904 68.868 -0.048 0.000 0.930 48 T HN 0.581 nan 8.240 nan 0.000 0.447 49 M N 5.632 125.211 119.600 -0.034 0.000 2.108 49 M HA 0.315 4.796 4.480 0.002 0.000 0.347 49 M C 0.144 176.417 176.300 -0.046 0.000 1.326 49 M CA -0.567 54.712 55.300 -0.036 0.000 1.126 49 M CB -0.328 32.262 32.600 -0.017 0.000 1.606 49 M HN 0.442 nan 8.290 nan 0.000 0.462 50 I N 3.879 124.410 120.570 -0.065 0.000 2.385 50 I HA 0.120 4.291 4.170 0.002 0.000 0.244 50 I C 0.719 176.803 176.117 -0.054 0.000 1.089 50 I CA 1.111 62.376 61.300 -0.058 0.000 1.410 50 I CB -0.842 37.109 38.000 -0.081 0.000 1.117 50 I HN 0.776 nan 8.210 nan 0.000 0.429 51 R N 0.669 121.119 120.500 -0.084 0.000 2.664 51 R HA 0.611 4.952 4.340 0.002 0.000 0.260 51 R C -1.348 174.832 176.300 -0.200 0.000 1.062 51 R CA -0.662 55.368 56.100 -0.116 0.000 0.902 51 R CB 1.953 32.190 30.300 -0.105 0.000 1.258 51 R HN -0.042 nan 8.270 nan 0.000 0.465 52 E N 0.341 120.374 120.200 -0.278 0.000 2.331 52 E HA 0.664 5.015 4.350 0.002 0.000 0.275 52 E C -1.045 175.111 176.600 -0.740 0.000 0.895 52 E CA -0.833 55.221 56.400 -0.577 0.000 0.753 52 E CB 2.620 32.127 29.700 -0.322 0.000 1.216 52 E HN 0.936 nan 8.360 nan 0.000 0.434 53 G N 1.487 109.476 108.800 -1.352 0.000 2.358 53 G HA2 0.138 4.099 3.960 0.002 0.000 0.303 53 G HA3 0.138 4.099 3.960 0.002 0.000 0.303 53 G C -1.428 173.108 174.900 -0.606 0.000 1.537 53 G CA -1.118 43.488 45.100 -0.823 0.000 0.928 53 G HN 0.339 nan 8.290 nan 0.000 0.656 54 F N 0.227 120.173 119.950 -0.006 0.000 2.529 54 F HA 0.459 4.987 4.527 0.002 0.000 0.365 54 F C 1.304 177.124 175.800 0.034 0.000 1.102 54 F CA 0.360 58.425 58.000 0.109 0.000 1.271 54 F CB 1.424 40.534 39.000 0.184 0.000 1.120 54 F HN 0.460 nan 8.300 nan 0.000 0.579 55 V N 0.085 120.173 119.914 0.291 0.000 3.007 55 V HA 0.545 4.666 4.120 0.002 0.000 0.311 55 V C -0.612 175.618 176.094 0.226 0.000 1.120 55 V CA -1.182 61.223 62.300 0.174 0.000 0.980 55 V CB 1.714 33.578 31.823 0.068 0.000 1.033 55 V HN 0.727 nan 8.190 nan 0.000 0.429 56 E N 0.978 121.266 120.200 0.147 0.000 2.376 56 E HA 0.248 4.599 4.350 0.002 0.000 0.254 56 E C 0.718 177.380 176.600 0.103 0.000 1.213 56 E CA -0.289 56.198 56.400 0.146 0.000 0.945 56 E CB 0.864 30.616 29.700 0.086 0.000 1.057 56 E HN 0.775 nan 8.360 nan 0.000 0.479 57 Q N 0.681 120.543 119.800 0.104 0.000 2.096 57 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 57 Q C 1.627 177.600 176.000 -0.045 0.000 0.982 57 Q CA 1.773 57.575 55.803 -0.002 0.000 0.850 57 Q CB -0.207 28.567 28.738 0.059 0.000 0.901 57 Q HN 0.472 nan 8.270 nan 0.000 0.422 58 N N 0.218 118.915 118.700 -0.005 0.000 2.520 58 N HA -0.169 4.572 4.740 0.002 0.000 0.185 58 N C 0.636 176.134 175.510 -0.020 0.000 1.068 58 N CA 1.090 54.133 53.050 -0.011 0.000 0.911 58 N CB -0.143 38.346 38.487 0.004 0.000 0.961 58 N HN 0.336 nan 8.380 nan 0.000 0.446 59 E N -0.142 120.043 120.200 -0.024 0.000 2.479 59 E HA 0.133 4.484 4.350 0.002 0.000 0.193 59 E C 0.410 176.977 176.600 -0.054 0.000 1.049 59 E CA 0.171 56.555 56.400 -0.027 0.000 0.870 59 E CB 0.075 29.770 29.700 -0.010 0.000 0.944 59 E HN 0.694 nan 8.360 nan 0.000 0.492 60 I N -3.866 116.646 120.570 -0.096 0.000 3.061 60 I HA 0.327 4.498 4.170 0.002 0.000 0.341 60 I C -2.406 173.643 176.117 -0.112 0.000 1.457 60 I CA -1.938 59.282 61.300 -0.132 0.000 0.921 60 I CB 0.892 38.733 38.000 -0.264 0.000 1.845 60 I HN -0.269 nan 8.210 nan 0.000 0.535 61 P HA -0.205 nan 4.420 nan 0.000 0.215 61 P C 1.109 178.395 177.300 -0.023 0.000 1.163 61 P CA 1.962 65.040 63.100 -0.036 0.000 0.894 61 P CB 0.213 31.904 31.700 -0.015 0.000 0.791 62 E N -0.713 119.483 120.200 -0.007 0.000 2.268 62 E HA -0.160 4.191 4.350 0.002 0.000 0.195 62 E C 1.502 178.102 176.600 0.000 0.000 0.995 62 E CA 1.113 57.526 56.400 0.022 0.000 0.836 62 E CB -0.572 29.163 29.700 0.058 0.000 0.763 62 E HN 0.435 nan 8.360 nan 0.000 0.491 63 E N -0.372 119.804 120.200 -0.040 0.000 2.413 63 E HA 0.109 4.460 4.350 0.002 0.000 0.203 63 E C 1.425 177.982 176.600 -0.071 0.000 0.957 63 E CA -0.210 56.160 56.400 -0.049 0.000 0.950 63 E CB 0.012 29.677 29.700 -0.059 0.000 0.957 63 E HN 0.028 nan 8.360 nan 0.000 0.497 64 L N 2.443 123.596 121.223 -0.118 0.000 2.043 64 L HA -0.122 4.219 4.340 0.002 0.000 0.212 64 L C -0.831 176.028 176.870 -0.018 0.000 1.075 64 L CA 2.030 56.806 54.840 -0.106 0.000 0.752 64 L CB -0.819 41.175 42.059 -0.108 0.000 0.891 64 L HN 0.126 nan 8.230 nan 0.000 0.432 65 P HA -0.190 nan 4.420 nan 0.000 0.221 65 P C 1.504 178.819 177.300 0.026 0.000 1.145 65 P CA 1.482 64.588 63.100 0.009 0.000 0.795 65 P CB -0.022 31.680 31.700 0.003 0.000 0.775 66 L N -1.715 119.530 121.223 0.037 0.000 2.667 66 L HA 0.289 4.630 4.340 0.002 0.000 0.232 66 L C 0.982 177.905 176.870 0.087 0.000 1.138 66 L CA 0.093 54.979 54.840 0.077 0.000 0.921 66 L CB -0.016 42.111 42.059 0.114 0.000 1.180 66 L HN -0.050 nan 8.230 nan 0.000 0.487 67 L N -0.451 120.821 121.223 0.081 0.000 2.341 67 L HA 0.538 4.879 4.340 0.002 0.000 0.254 67 L C -2.380 174.574 176.870 0.139 0.000 1.040 67 L CA -1.836 53.077 54.840 0.122 0.000 0.837 67 L CB 2.397 44.567 42.059 0.185 0.000 1.425 67 L HN -0.220 nan 8.230 nan 0.000 0.414 68 P HA 0.102 nan 4.420 nan 0.000 0.271 68 P C -1.275 176.137 177.300 0.186 0.000 1.218 68 P CA -0.482 62.688 63.100 0.118 0.000 0.780 68 P CB 0.779 32.519 31.700 0.066 0.000 0.901 69 K N 2.374 122.857 120.400 0.138 0.000 2.315 69 K HA 0.179 4.500 4.320 0.002 0.000 0.291 69 K C 0.377 177.042 176.600 0.110 0.000 1.074 69 K CA 0.327 56.712 56.287 0.165 0.000 0.936 69 K CB 0.053 32.610 32.500 0.096 0.000 1.049 69 K HN 0.396 nan 8.250 nan 0.000 0.471 70 E N 0.844 121.122 120.200 0.129 0.000 2.423 70 E HA 0.254 4.605 4.350 0.002 0.000 0.269 70 E C 0.183 176.775 176.600 -0.014 0.000 0.948 70 E CA -0.756 55.600 56.400 -0.073 0.000 0.802 70 E CB 1.570 31.062 29.700 -0.346 0.000 1.339 70 E HN 0.264 nan 8.360 nan 0.000 0.445 71 S N 0.095 115.751 115.700 -0.073 0.000 2.368 71 S HA -0.013 4.458 4.470 0.002 0.000 0.224 71 S C 0.519 175.131 174.600 0.020 0.000 1.029 71 S CA 1.168 59.356 58.200 -0.021 0.000 0.988 71 S CB 0.062 63.222 63.200 -0.066 0.000 0.838 71 S HN 0.241 nan 8.310 nan 0.000 0.462 72 R N -0.822 119.621 120.500 -0.095 0.000 2.739 72 R HA 0.538 4.879 4.340 0.002 0.000 0.271 72 R C -1.952 174.306 176.300 -0.070 0.000 1.010 72 R CA -0.596 55.536 56.100 0.055 0.000 0.897 72 R CB 1.057 31.331 30.300 -0.044 0.000 1.236 72 R HN 0.137 nan 8.270 nan 0.000 0.466 73 Y N -0.523 119.938 120.300 0.268 0.000 2.524 73 Y HA 0.361 4.912 4.550 0.002 0.000 0.347 73 Y C -0.303 175.853 175.900 0.426 0.000 1.005 73 Y CA -0.963 57.321 58.100 0.306 0.000 1.025 73 Y CB 1.878 40.435 38.460 0.161 0.000 1.275 73 Y HN 0.484 nan 8.280 nan 0.000 0.460 74 W N 5.902 127.378 121.300 0.293 0.000 2.335 74 W HA 0.521 5.182 4.660 0.002 0.000 0.306 74 W C -1.763 174.775 176.519 0.032 0.000 1.216 74 W CA -0.770 56.571 57.345 -0.006 0.000 1.237 74 W CB 1.130 30.510 29.460 -0.134 0.000 1.243 74 W HN 0.552 nan 8.180 nan 0.000 0.493 75 L N 7.655 128.564 121.223 -0.523 0.000 2.296 75 L HA 0.505 4.846 4.340 0.002 0.000 0.286 75 L C -0.779 175.709 176.870 -0.637 0.000 1.023 75 L CA -0.529 54.066 54.840 -0.407 0.000 0.812 75 L CB 1.470 43.386 42.059 -0.238 0.000 1.223 75 L HN 0.547 nan 8.230 nan 0.000 0.421 76 R N 3.803 124.097 120.500 -0.343 0.000 2.476 76 R HA 0.549 4.890 4.340 0.002 0.000 0.305 76 R C -1.338 174.885 176.300 -0.129 0.000 0.965 76 R CA -0.334 55.614 56.100 -0.254 0.000 0.867 76 R CB 1.194 31.452 30.300 -0.070 0.000 1.176 76 R HN 0.758 nan 8.270 nan 0.000 0.447 77 E N 5.375 125.498 120.200 -0.128 0.000 2.176 77 E HA 0.392 4.743 4.350 0.002 0.000 0.267 77 E C -0.741 175.810 176.600 -0.081 0.000 0.893 77 E CA -0.883 55.464 56.400 -0.088 0.000 0.761 77 E CB 1.817 31.468 29.700 -0.081 0.000 1.133 77 E HN 0.563 nan 8.360 nan 0.000 0.409 78 I N -0.863 119.661 120.570 -0.075 0.000 3.279 78 I HA 0.559 4.730 4.170 0.002 0.000 0.315 78 I C -1.779 174.279 176.117 -0.097 0.000 1.225 78 I CA -1.014 60.238 61.300 -0.081 0.000 0.947 78 I CB 1.410 39.380 38.000 -0.051 0.000 1.293 78 I HN 0.393 nan 8.210 nan 0.000 0.468 79 L N 2.100 123.267 121.223 -0.094 0.000 2.401 79 L HA 0.647 4.988 4.340 0.002 0.000 0.266 79 L C -1.438 175.418 176.870 -0.024 0.000 0.991 79 L CA -0.842 53.956 54.840 -0.071 0.000 0.818 79 L CB 2.041 44.032 42.059 -0.113 0.000 1.321 79 L HN 0.531 nan 8.230 nan 0.000 0.413 80 L N 1.468 122.710 121.223 0.031 0.000 2.322 80 L HA 0.588 4.929 4.340 0.002 0.000 0.281 80 L C -0.357 176.635 176.870 0.204 0.000 1.014 80 L CA 0.256 55.117 54.840 0.035 0.000 0.815 80 L CB 1.932 43.915 42.059 -0.127 0.000 1.247 80 L HN 0.534 nan 8.230 nan 0.000 0.421 81 S N 2.526 118.296 115.700 0.117 0.000 2.532 81 S HA 0.882 5.353 4.470 0.002 0.000 0.301 81 S C -0.679 173.895 174.600 -0.042 0.000 1.083 81 S CA -0.571 57.663 58.200 0.057 0.000 1.025 81 S CB 1.779 64.974 63.200 -0.009 0.000 1.056 81 S HN 0.778 nan 8.310 nan 0.000 0.494 82 A N 1.857 124.413 122.820 -0.441 0.000 2.258 82 A HA 0.613 4.934 4.320 0.002 0.000 0.316 82 A C -0.495 176.833 177.584 -0.426 0.000 1.279 82 A CA -0.619 50.997 52.037 -0.702 0.000 0.876 82 A CB -0.138 17.625 19.000 -2.062 0.000 1.170 82 A HN 0.817 nan 8.150 nan 0.000 0.520 83 D N 2.042 122.307 120.400 -0.225 0.000 2.686 83 D HA -0.202 4.439 4.640 0.002 0.000 0.235 83 D C 1.259 177.505 176.300 -0.090 0.000 1.160 83 D CA 2.674 56.599 54.000 -0.125 0.000 0.645 83 D CB -1.298 39.439 40.800 -0.105 0.000 1.039 83 D HN 1.828 nan 8.370 nan 0.000 0.423 84 G N -0.235 108.519 108.800 -0.076 0.000 2.267 84 G HA2 -0.385 3.576 3.960 0.002 0.000 0.257 84 G HA3 -0.385 3.576 3.960 0.002 0.000 0.257 84 G C 0.203 175.089 174.900 -0.023 0.000 0.998 84 G CA 0.560 45.638 45.100 -0.038 0.000 0.620 84 G HN 0.634 nan 8.290 nan 0.000 0.529 85 E N 1.771 121.940 120.200 -0.051 0.000 2.174 85 E HA 0.534 4.885 4.350 0.002 0.000 0.282 85 E C -2.478 174.163 176.600 0.069 0.000 0.992 85 E CA -2.381 54.032 56.400 0.022 0.000 0.803 85 E CB 1.283 31.026 29.700 0.073 0.000 1.090 85 E HN 0.122 nan 8.360 nan 0.000 0.396 86 P HA -0.071 nan 4.420 nan 0.000 0.263 86 P C -0.730 176.812 177.300 0.404 0.000 1.195 86 P CA 0.193 63.414 63.100 0.202 0.000 0.762 86 P CB 0.326 32.110 31.700 0.140 0.000 0.799 87 W N 3.866 125.254 121.300 0.147 0.000 2.866 87 W HA 0.355 5.016 4.660 0.002 0.000 0.258 87 W C 0.196 176.810 176.519 0.159 0.000 1.183 87 W CA 0.411 57.829 57.345 0.122 0.000 1.451 87 W CB -0.001 29.456 29.460 -0.006 0.000 0.959 87 W HN 0.155 nan 8.180 nan 0.000 0.622 88 L N 0.191 121.649 121.223 0.392 0.000 2.409 88 L HA 0.819 5.160 4.340 0.002 0.000 0.262 88 L C -0.891 175.994 176.870 0.024 0.000 0.992 88 L CA -0.906 54.009 54.840 0.126 0.000 0.817 88 L CB 1.709 43.852 42.059 0.139 0.000 1.350 88 L HN -0.208 nan 8.230 nan 0.000 0.411 89 A N 2.520 125.303 122.820 -0.061 0.000 2.317 89 A HA 0.864 5.185 4.320 0.002 0.000 0.327 89 A C -0.232 177.301 177.584 -0.084 0.000 1.178 89 A CA 0.033 52.035 52.037 -0.058 0.000 0.817 89 A CB 1.285 20.266 19.000 -0.031 0.000 1.189 89 A HN 0.922 nan 8.150 nan 0.000 0.489 90 G N 0.726 109.486 108.800 -0.066 0.000 2.638 90 G HA2 0.618 4.579 3.960 0.002 0.000 0.302 90 G HA3 0.618 4.579 3.960 0.002 0.000 0.302 90 G C -0.979 173.897 174.900 -0.039 0.000 1.365 90 G CA -0.636 44.431 45.100 -0.055 0.000 0.987 90 G HN 0.848 nan 8.290 nan 0.000 0.495 91 R N 0.784 121.270 120.500 -0.023 0.000 2.533 91 R HA 0.603 4.944 4.340 0.002 0.000 0.288 91 R C -1.382 174.916 176.300 -0.004 0.000 1.039 91 R CA -0.456 55.631 56.100 -0.020 0.000 0.909 91 R CB 1.922 32.212 30.300 -0.016 0.000 1.195 91 R HN 0.504 nan 8.270 nan 0.000 0.438 92 T N 3.311 117.863 114.554 -0.002 0.000 2.824 92 T HA 0.416 4.767 4.350 0.002 0.000 0.282 92 T C -0.946 173.780 174.700 0.042 0.000 0.993 92 T CA -0.522 61.598 62.100 0.033 0.000 0.967 92 T CB 1.762 70.672 68.868 0.071 0.000 0.960 92 T HN 0.246 nan 8.240 nan 0.000 0.441 93 V N 3.717 123.672 119.914 0.068 0.000 2.444 93 V HA 0.549 4.670 4.120 0.002 0.000 0.294 93 V C -0.517 175.689 176.094 0.188 0.000 1.022 93 V CA -0.769 61.598 62.300 0.112 0.000 0.850 93 V CB 1.665 33.519 31.823 0.052 0.000 0.992 93 V HN 0.744 nan 8.190 nan 0.000 0.426 94 V N 6.914 126.998 119.914 0.284 0.000 2.409 94 V HA 0.411 4.532 4.120 0.002 0.000 0.290 94 V C -2.321 173.943 176.094 0.284 0.000 1.017 94 V CA -1.943 60.514 62.300 0.262 0.000 0.841 94 V CB 1.970 33.941 31.823 0.247 0.000 1.003 94 V HN 0.676 nan 8.190 nan 0.000 0.426 95 P HA 0.091 nan 4.420 nan 0.000 0.268 95 P C 1.147 178.418 177.300 -0.047 0.000 1.205 95 P CA 0.190 63.222 63.100 -0.114 0.000 0.771 95 P CB 1.396 33.032 31.700 -0.106 0.000 0.858 96 V N 2.432 122.284 119.914 -0.103 0.000 2.324 96 V HA -0.277 3.844 4.120 0.002 0.000 0.250 96 V C 2.725 178.795 176.094 -0.040 0.000 1.060 96 V CA 2.796 65.097 62.300 0.001 0.000 1.042 96 V CB -1.862 29.891 31.823 -0.117 0.000 0.650 96 V HN 0.752 nan 8.190 nan 0.000 0.450 97 S N -0.341 115.306 115.700 -0.088 0.000 2.462 97 S HA -0.256 4.215 4.470 0.002 0.000 0.243 97 S C 1.744 176.312 174.600 -0.053 0.000 1.003 97 S CA 2.131 60.290 58.200 -0.069 0.000 0.970 97 S CB -0.682 62.474 63.200 -0.073 0.000 0.762 97 S HN 0.620 nan 8.310 nan 0.000 0.510 98 T N 1.747 116.275 114.554 -0.044 0.000 3.054 98 T HA 0.314 4.665 4.350 0.002 0.000 0.259 98 T C 0.600 175.256 174.700 -0.073 0.000 1.092 98 T CA 0.166 62.231 62.100 -0.057 0.000 1.121 98 T CB -0.247 68.592 68.868 -0.049 0.000 0.912 98 T HN 0.379 nan 8.240 nan 0.000 0.489 99 L N 3.610 124.806 121.223 -0.046 0.000 2.382 99 L HA 0.286 4.627 4.340 0.002 0.000 0.259 99 L C 0.294 177.133 176.870 -0.051 0.000 1.291 99 L CA -0.445 54.359 54.840 -0.059 0.000 1.176 99 L CB -0.851 41.189 42.059 -0.032 0.000 1.373 99 L HN 0.202 nan 8.230 nan 0.000 0.426 100 S N -0.027 115.638 115.700 -0.059 0.000 2.579 100 S HA 0.868 5.339 4.470 0.002 0.000 0.272 100 S C 0.224 174.804 174.600 -0.034 0.000 1.141 100 S CA -0.174 58.000 58.200 -0.043 0.000 0.843 100 S CB 2.265 65.439 63.200 -0.043 0.000 1.122 100 S HN 0.706 nan 8.310 nan 0.000 0.468 101 G N 2.160 110.949 108.800 -0.018 0.000 2.596 101 G HA2 -0.231 3.730 3.960 0.002 0.000 0.295 101 G HA3 -0.231 3.730 3.960 0.002 0.000 0.295 101 G C -1.472 173.446 174.900 0.031 0.000 1.240 101 G CA 0.195 45.294 45.100 -0.001 0.000 0.985 101 G HN 0.893 nan 8.290 nan 0.000 0.555 102 P HA 0.134 nan 4.420 nan 0.000 0.242 102 P C 0.843 178.352 177.300 0.348 0.000 1.197 102 P CA 1.206 64.406 63.100 0.167 0.000 0.765 102 P CB 0.147 31.962 31.700 0.191 0.000 0.936 103 E N -0.341 119.942 120.200 0.138 0.000 2.435 103 E HA 0.067 4.418 4.350 0.002 0.000 0.195 103 E C 1.806 178.440 176.600 0.056 0.000 1.029 103 E CA 0.177 56.585 56.400 0.013 0.000 0.865 103 E CB -0.879 28.675 29.700 -0.242 0.000 0.833 103 E HN 0.252 nan 8.360 nan 0.000 0.510 104 L N -0.204 121.038 121.223 0.031 0.000 2.353 104 L HA -0.138 4.203 4.340 0.002 0.000 0.220 104 L C 2.050 178.889 176.870 -0.053 0.000 1.133 104 L CA 0.748 55.559 54.840 -0.048 0.000 0.798 104 L CB -0.264 41.769 42.059 -0.043 0.000 0.922 104 L HN 0.170 nan 8.230 nan 0.000 0.445 105 A N -0.053 122.809 122.820 0.070 0.000 2.015 105 A HA -0.138 4.183 4.320 0.002 0.000 0.219 105 A C 2.151 179.750 177.584 0.024 0.000 1.163 105 A CA 1.005 53.054 52.037 0.020 0.000 0.646 105 A CB -0.500 18.464 19.000 -0.060 0.000 0.806 105 A HN 0.403 nan 8.150 nan 0.000 0.448 106 L N -0.927 120.354 121.223 0.097 0.000 2.261 106 L HA -0.256 4.085 4.340 0.002 0.000 0.216 106 L C 2.512 179.267 176.870 -0.191 0.000 1.114 106 L CA 1.360 56.217 54.840 0.028 0.000 0.777 106 L CB -0.433 41.621 42.059 -0.010 0.000 0.910 106 L HN 0.519 nan 8.230 nan 0.000 0.440 107 Q N -0.516 119.020 119.800 -0.440 0.000 2.408 107 Q HA -0.051 4.290 4.340 0.002 0.000 0.205 107 Q C 1.237 177.096 176.000 -0.234 0.000 0.919 107 Q CA 0.467 55.830 55.803 -0.733 0.000 0.932 107 Q CB 0.308 28.359 28.738 -1.145 0.000 1.058 107 Q HN 0.335 nan 8.270 nan 0.000 0.517 108 K N 0.184 120.505 120.400 -0.132 0.000 2.437 108 K HA 0.148 4.469 4.320 0.002 0.000 0.205 108 K C 1.040 177.632 176.600 -0.013 0.000 1.026 108 K CA -0.059 56.194 56.287 -0.057 0.000 1.153 108 K CB 0.457 32.916 32.500 -0.069 0.000 0.863 108 K HN 0.069 nan 8.250 nan 0.000 0.502 109 L N -0.247 120.988 121.223 0.020 0.000 2.093 109 L HA -0.051 4.290 4.340 0.002 0.000 0.208 109 L C 1.674 178.567 176.870 0.038 0.000 1.085 109 L CA 1.039 55.899 54.840 0.034 0.000 0.755 109 L CB -0.972 41.129 42.059 0.069 0.000 0.904 109 L HN 0.451 nan 8.230 nan 0.000 0.435 110 G N 0.515 109.348 108.800 0.055 0.000 2.629 110 G HA2 -0.374 3.587 3.960 0.002 0.000 0.313 110 G HA3 -0.374 3.587 3.960 0.002 0.000 0.313 110 G C 0.780 175.699 174.900 0.032 0.000 1.217 110 G CA 0.527 45.653 45.100 0.043 0.000 0.994 110 G HN 0.233 nan 8.290 nan 0.000 0.549 111 K N 1.510 121.921 120.400 0.018 0.000 2.437 111 K HA 0.219 4.540 4.320 0.002 0.000 0.198 111 K C 0.734 177.337 176.600 0.006 0.000 1.024 111 K CA 0.326 56.617 56.287 0.008 0.000 1.148 111 K CB 0.255 32.756 32.500 0.002 0.000 0.860 111 K HN 0.352 nan 8.250 nan 0.000 0.515 112 T N 4.001 118.565 114.554 0.016 0.000 2.799 112 T HA 0.242 4.593 4.350 0.002 0.000 0.286 112 T C -2.470 172.253 174.700 0.038 0.000 0.973 112 T CA -1.480 60.634 62.100 0.023 0.000 1.035 112 T CB 1.770 70.654 68.868 0.027 0.000 0.932 112 T HN 0.072 nan 8.240 nan 0.000 0.469 113 P HA 0.276 nan 4.420 nan 0.000 0.278 113 P C -0.299 177.092 177.300 0.151 0.000 1.238 113 P CA -0.721 62.409 63.100 0.050 0.000 0.794 113 P CB 0.833 32.522 31.700 -0.018 0.000 0.955 114 L N 1.902 123.210 121.223 0.142 0.000 2.473 114 L HA 0.573 4.914 4.340 0.002 0.000 0.268 114 L C 0.503 177.541 176.870 0.280 0.000 1.215 114 L CA 1.168 56.112 54.840 0.173 0.000 0.823 114 L CB -0.083 42.055 42.059 0.131 0.000 1.099 114 L HN 0.820 nan 8.230 nan 0.000 0.483 115 G N 2.786 111.662 108.800 0.126 0.000 2.343 115 G HA2 0.079 4.040 3.960 0.002 0.000 0.289 115 G HA3 0.079 4.040 3.960 0.002 0.000 0.289 115 G C -0.485 174.202 174.900 -0.356 0.000 1.295 115 G CA -0.087 45.028 45.100 0.024 0.000 0.869 115 G HN 0.883 nan 8.290 nan 0.000 0.522 116 R N -1.189 119.143 120.500 -0.280 0.000 2.175 116 R HA 0.156 4.497 4.340 0.002 0.000 0.202 116 R C 2.391 178.513 176.300 -0.296 0.000 1.018 116 R CA 1.639 57.634 56.100 -0.176 0.000 1.029 116 R CB -0.502 29.807 30.300 0.014 0.000 0.959 116 R HN 0.748 nan 8.270 nan 0.000 0.480 117 Y N 0.206 120.519 120.300 0.021 0.000 2.228 117 Y HA -0.270 4.281 4.550 0.002 0.000 0.285 117 Y C 1.869 177.752 175.900 -0.029 0.000 1.178 117 Y CA 1.296 59.395 58.100 -0.002 0.000 1.202 117 Y CB -0.714 37.742 38.460 -0.007 0.000 0.974 117 Y HN 0.153 nan 8.280 nan 0.000 0.527 118 L N -0.746 119.774 121.223 -1.171 0.000 1.995 118 L HA 0.095 4.436 4.340 0.002 0.000 0.206 118 L C 0.883 177.415 176.870 -0.563 0.000 1.098 118 L CA 0.863 55.167 54.840 -0.894 0.000 0.762 118 L CB -0.297 41.009 42.059 -1.255 0.000 0.900 118 L HN 0.138 nan 8.230 nan 0.000 0.441 119 F N 0.786 120.508 119.950 -0.380 0.000 2.666 119 F HA 0.033 4.562 4.527 0.002 0.000 0.362 119 F C 1.483 177.194 175.800 -0.147 0.000 1.190 119 F CA -0.180 57.696 58.000 -0.206 0.000 1.328 119 F CB -0.030 38.871 39.000 -0.166 0.000 1.682 119 F HN 0.262 nan 8.300 nan 0.000 0.623 120 T N -2.740 111.814 114.554 -0.001 0.000 2.673 120 T HA -0.185 4.166 4.350 0.002 0.000 0.248 120 T C 2.230 176.950 174.700 0.032 0.000 1.080 120 T CA 0.939 63.044 62.100 0.009 0.000 1.203 120 T CB -0.630 68.225 68.868 -0.022 0.000 0.893 120 T HN 0.329 nan 8.240 nan 0.000 0.404 121 S N 1.794 117.507 115.700 0.020 0.000 2.414 121 S HA -0.219 4.252 4.470 0.002 0.000 0.241 121 S C 1.441 176.061 174.600 0.033 0.000 1.079 121 S CA 1.684 59.897 58.200 0.022 0.000 1.087 121 S CB -1.107 62.103 63.200 0.017 0.000 0.927 121 S HN 0.819 nan 8.310 nan 0.000 0.456 122 S N 0.138 115.876 115.700 0.064 0.000 2.680 122 S HA 0.190 4.661 4.470 0.002 0.000 0.249 122 S C 0.048 174.659 174.600 0.017 0.000 1.358 122 S CA 0.276 58.503 58.200 0.044 0.000 0.963 122 S CB 0.136 63.373 63.200 0.061 0.000 0.984 122 S HN 0.502 nan 8.310 nan 0.000 0.584 123 T N 0.740 115.289 114.554 -0.008 0.000 3.064 123 T HA 0.455 4.806 4.350 0.002 0.000 0.367 123 T C -0.616 174.067 174.700 -0.027 0.000 1.202 123 T CA -0.560 61.533 62.100 -0.012 0.000 1.133 123 T CB 0.435 69.295 68.868 -0.013 0.000 1.074 123 T HN 0.605 nan 8.240 nan 0.000 0.519 124 L N 4.308 125.520 121.223 -0.018 0.000 2.315 124 L HA 0.552 4.893 4.340 0.002 0.000 0.283 124 L C 0.315 177.172 176.870 -0.022 0.000 1.089 124 L CA 0.509 55.332 54.840 -0.027 0.000 0.833 124 L CB 0.177 42.233 42.059 -0.005 0.000 1.170 124 L HN 0.820 nan 8.230 nan 0.000 0.442 125 T N 2.687 117.219 114.554 -0.036 0.000 2.930 125 T HA 0.595 4.946 4.350 0.002 0.000 0.290 125 T C -0.334 174.338 174.700 -0.046 0.000 1.052 125 T CA -0.968 61.114 62.100 -0.030 0.000 1.017 125 T CB 1.588 70.439 68.868 -0.027 0.000 1.137 125 T HN 0.670 nan 8.240 nan 0.000 0.511 126 R N 0.643 121.119 120.500 -0.041 0.000 2.435 126 R HA 0.327 4.668 4.340 0.002 0.000 0.308 126 R C -0.491 175.772 176.300 -0.062 0.000 0.975 126 R CA -0.517 55.541 56.100 -0.069 0.000 0.867 126 R CB 0.984 31.257 30.300 -0.045 0.000 1.171 126 R HN 0.663 nan 8.270 nan 0.000 0.470 127 D N 3.598 123.925 120.400 -0.122 0.000 2.149 127 D HA 0.013 4.654 4.640 0.002 0.000 0.201 127 D C 0.076 176.440 176.300 0.105 0.000 0.972 127 D CA 1.608 55.591 54.000 -0.028 0.000 0.835 127 D CB 0.042 40.825 40.800 -0.029 0.000 0.966 127 D HN 0.431 nan 8.370 nan 0.000 0.476 128 F N -1.511 118.433 119.950 -0.010 0.000 2.843 128 F HA 0.345 4.874 4.527 0.002 0.000 0.323 128 F C -1.920 173.870 175.800 -0.017 0.000 1.142 128 F CA -1.736 56.256 58.000 -0.013 0.000 0.925 128 F CB 0.627 39.614 39.000 -0.023 0.000 1.277 128 F HN -0.199 nan 8.300 nan 0.000 0.446 129 I N 1.217 121.953 120.570 0.278 0.000 2.465 129 I HA 0.651 4.823 4.170 0.002 0.000 0.291 129 I C -1.487 174.786 176.117 0.260 0.000 1.014 129 I CA -0.308 61.110 61.300 0.196 0.000 1.093 129 I CB 2.032 40.084 38.000 0.087 0.000 1.267 129 I HN 0.864 nan 8.210 nan 0.000 0.431 130 E N 7.560 127.898 120.200 0.230 0.000 2.185 130 E HA 0.348 4.699 4.350 0.002 0.000 0.261 130 E C -0.931 175.797 176.600 0.214 0.000 0.879 130 E CA -0.970 55.518 56.400 0.146 0.000 0.756 130 E CB 1.591 31.288 29.700 -0.006 0.000 1.152 130 E HN 0.543 nan 8.360 nan 0.000 0.416 131 I N 3.144 123.799 120.570 0.142 0.000 2.556 131 I HA 0.192 4.363 4.170 0.002 0.000 0.284 131 I C 0.927 177.158 176.117 0.189 0.000 1.114 131 I CA 0.460 61.787 61.300 0.044 0.000 1.418 131 I CB 0.511 38.403 38.000 -0.179 0.000 1.394 131 I HN 0.552 nan 8.210 nan 0.000 0.552 132 G N 5.915 114.762 108.800 0.078 0.000 2.600 132 G HA2 0.787 4.748 3.960 0.002 0.000 0.303 132 G HA3 0.787 4.748 3.960 0.002 0.000 0.303 132 G C -0.992 173.933 174.900 0.042 0.000 1.253 132 G CA -0.689 44.279 45.100 -0.218 0.000 0.974 132 G HN 0.565 nan 8.290 nan 0.000 0.483 133 R N -0.651 119.856 120.500 0.013 0.000 2.663 133 R HA 0.557 4.898 4.340 0.002 0.000 0.267 133 R C -2.417 173.906 176.300 0.039 0.000 1.038 133 R CA -0.530 55.682 56.100 0.188 0.000 0.886 133 R CB 2.512 32.982 30.300 0.282 0.000 1.249 133 R HN 0.689 nan 8.270 nan 0.000 0.463 134 D N 1.149 121.582 120.400 0.055 0.000 2.738 134 D HA 0.372 5.013 4.640 0.002 0.000 0.229 134 D C -1.234 175.067 176.300 0.003 0.000 1.200 134 D CA 0.585 54.590 54.000 0.008 0.000 0.746 134 D CB 1.761 42.551 40.800 -0.016 0.000 1.597 134 D HN 0.838 nan 8.370 nan 0.000 0.471 135 A N 2.121 124.932 122.820 -0.016 0.000 2.748 135 A HA 0.163 4.484 4.320 0.002 0.000 0.297 135 A C 1.737 179.291 177.584 -0.051 0.000 1.508 135 A CA 2.263 54.280 52.037 -0.032 0.000 0.799 135 A CB -2.203 16.777 19.000 -0.032 0.000 1.011 135 A HN 2.119 nan 8.150 nan 0.000 0.500 136 G N -3.038 105.734 108.800 -0.047 0.000 2.220 136 G HA2 -0.279 3.682 3.960 0.002 0.000 0.269 136 G HA3 -0.279 3.682 3.960 0.002 0.000 0.269 136 G C 0.221 175.076 174.900 -0.075 0.000 0.977 136 G CA 0.820 45.874 45.100 -0.077 0.000 0.634 136 G HN 1.397 nan 8.290 nan 0.000 0.539 137 L N -0.470 120.743 121.223 -0.017 0.000 2.352 137 L HA 0.809 5.150 4.340 0.002 0.000 0.269 137 L C 0.523 177.589 176.870 0.327 0.000 1.034 137 L CA -1.214 53.677 54.840 0.084 0.000 0.806 137 L CB 1.132 43.209 42.059 0.029 0.000 1.244 137 L HN 0.422 nan 8.230 nan 0.000 0.447 138 W N 1.201 122.659 121.300 0.264 0.000 3.083 138 W HA 0.857 5.518 4.660 0.001 0.000 0.333 138 W C -0.766 175.939 176.519 0.310 0.000 1.217 138 W CA -1.880 55.586 57.345 0.200 0.000 1.170 138 W CB 0.600 30.143 29.460 0.138 0.000 1.437 138 W HN 0.538 nan 8.180 nan 0.000 0.557 139 G N 1.249 110.231 108.800 0.304 0.000 3.058 139 G HA2 0.847 4.808 3.960 0.002 0.000 0.282 139 G HA3 0.847 4.808 3.960 0.002 0.000 0.282 139 G C -1.439 173.537 174.900 0.127 0.000 1.248 139 G CA -1.122 44.106 45.100 0.213 0.000 0.822 139 G HN 0.902 nan 8.290 nan 0.000 0.579 140 R N -1.348 119.279 120.500 0.212 0.000 2.733 140 R HA 0.718 5.059 4.340 0.002 0.000 0.272 140 R C -1.315 175.132 176.300 0.246 0.000 1.029 140 R CA -1.013 55.243 56.100 0.260 0.000 0.888 140 R CB 1.494 31.888 30.300 0.157 0.000 1.251 140 R HN 0.834 nan 8.270 nan 0.000 0.464 141 R N 0.293 120.892 120.500 0.166 0.000 2.725 141 R HA 0.687 5.028 4.340 0.002 0.000 0.277 141 R C -1.477 174.829 176.300 0.010 0.000 0.987 141 R CA -0.970 55.156 56.100 0.043 0.000 0.901 141 R CB 2.407 32.642 30.300 -0.109 0.000 1.207 141 R HN 0.573 nan 8.270 nan 0.000 0.463 142 S N 0.751 116.391 115.700 -0.100 0.000 2.572 142 S HA 0.366 4.837 4.470 0.002 0.000 0.274 142 S C -1.214 173.126 174.600 -0.433 0.000 1.150 142 S CA -0.905 57.115 58.200 -0.299 0.000 0.944 142 S CB 1.443 64.552 63.200 -0.151 0.000 1.071 142 S HN 0.597 nan 8.310 nan 0.000 0.479 143 R N 4.545 124.514 120.500 -0.886 0.000 2.198 143 R HA 0.497 4.838 4.340 0.002 0.000 0.339 143 R C -0.951 175.117 176.300 -0.386 0.000 1.020 143 R CA -0.202 55.532 56.100 -0.610 0.000 0.864 143 R CB 0.157 29.974 30.300 -0.805 0.000 1.105 143 R HN 0.622 nan 8.270 nan 0.000 0.463 144 L N 3.752 124.848 121.223 -0.212 0.000 2.313 144 L HA 0.656 4.997 4.340 0.002 0.000 0.268 144 L C 0.147 176.950 176.870 -0.110 0.000 1.010 144 L CA -1.113 53.641 54.840 -0.144 0.000 0.814 144 L CB 1.912 43.911 42.059 -0.100 0.000 1.304 144 L HN 0.440 nan 8.230 nan 0.000 0.441 145 R N 1.352 121.795 120.500 -0.096 0.000 2.673 145 R HA 0.678 5.019 4.340 0.002 0.000 0.281 145 R C -1.643 174.592 176.300 -0.107 0.000 0.991 145 R CA -0.792 55.252 56.100 -0.092 0.000 0.896 145 R CB 2.440 32.699 30.300 -0.068 0.000 1.201 145 R HN 0.418 nan 8.270 nan 0.000 0.457 146 L N 1.904 123.042 121.223 -0.142 0.000 2.353 146 L HA 0.308 4.649 4.340 0.002 0.000 0.270 146 L C -0.201 176.589 176.870 -0.134 0.000 1.003 146 L CA -0.377 54.355 54.840 -0.180 0.000 0.862 146 L CB 1.940 43.789 42.059 -0.351 0.000 1.221 146 L HN 0.767 nan 8.230 nan 0.000 0.430 147 S N 2.129 117.777 115.700 -0.086 0.000 3.682 147 S HA -0.198 4.273 4.470 0.002 0.000 0.354 147 S C 1.295 175.862 174.600 -0.056 0.000 1.034 147 S CA 0.912 59.076 58.200 -0.060 0.000 1.084 147 S CB -1.341 61.823 63.200 -0.060 0.000 0.903 147 S HN 1.318 nan 8.310 nan 0.000 0.470 148 G N 0.036 108.805 108.800 -0.053 0.000 2.267 148 G HA2 -0.341 3.620 3.960 0.002 0.000 0.257 148 G HA3 -0.341 3.620 3.960 0.002 0.000 0.257 148 G C -0.090 174.781 174.900 -0.048 0.000 0.998 148 G CA 0.645 45.720 45.100 -0.042 0.000 0.620 148 G HN 0.703 nan 8.290 nan 0.000 0.529 149 K N 2.443 122.802 120.400 -0.067 0.000 2.312 149 K HA 0.429 4.750 4.320 0.002 0.000 0.287 149 K C -2.265 174.291 176.600 -0.074 0.000 1.062 149 K CA -1.370 54.876 56.287 -0.070 0.000 0.934 149 K CB 1.638 34.084 32.500 -0.091 0.000 1.027 149 K HN 0.224 nan 8.250 nan 0.000 0.478 150 P HA 0.267 nan 4.420 nan 0.000 0.281 150 P C -1.039 176.249 177.300 -0.020 0.000 1.249 150 P CA -0.615 62.463 63.100 -0.037 0.000 0.810 150 P CB 0.841 32.535 31.700 -0.010 0.000 1.008 151 L N -0.320 120.886 121.223 -0.027 0.000 2.545 151 L HA 0.605 4.946 4.340 0.002 0.000 0.258 151 L C -1.732 175.127 176.870 -0.019 0.000 0.942 151 L CA -1.309 53.534 54.840 0.005 0.000 0.855 151 L CB 1.656 43.715 42.059 -0.001 0.000 1.374 151 L HN 0.020 nan 8.230 nan 0.000 0.411 152 L N 3.674 124.903 121.223 0.011 0.000 2.272 152 L HA 0.587 4.928 4.340 0.002 0.000 0.289 152 L C -0.551 176.314 176.870 -0.008 0.000 1.032 152 L CA -0.243 54.587 54.840 -0.018 0.000 0.810 152 L CB 1.366 43.428 42.059 0.005 0.000 1.205 152 L HN 0.559 nan 8.230 nan 0.000 0.422 153 L N 4.191 125.395 121.223 -0.031 0.000 2.298 153 L HA 0.528 4.870 4.340 0.002 0.000 0.284 153 L C -0.207 176.667 176.870 0.006 0.000 1.013 153 L CA -0.369 54.468 54.840 -0.006 0.000 0.824 153 L CB 1.542 43.599 42.059 -0.002 0.000 1.221 153 L HN 0.513 nan 8.230 nan 0.000 0.418 154 T N 2.324 116.890 114.554 0.020 0.000 2.829 154 T HA 0.534 4.885 4.350 0.002 0.000 0.280 154 T C -0.569 174.138 174.700 0.012 0.000 0.999 154 T CA -0.614 61.513 62.100 0.046 0.000 0.983 154 T CB 2.078 70.989 68.868 0.072 0.000 0.968 154 T HN 0.496 nan 8.240 nan 0.000 0.446 155 E N 1.443 121.642 120.200 -0.001 0.000 2.314 155 E HA 0.607 4.958 4.350 0.002 0.000 0.272 155 E C -1.534 174.938 176.600 -0.212 0.000 0.884 155 E CA -0.852 55.467 56.400 -0.136 0.000 0.753 155 E CB 2.525 32.114 29.700 -0.185 0.000 1.213 155 E HN 0.293 nan 8.360 nan 0.000 0.432 156 L N 2.882 123.921 121.223 -0.307 0.000 2.356 156 L HA 0.518 4.859 4.340 0.002 0.000 0.277 156 L C -1.742 174.907 176.870 -0.368 0.000 0.996 156 L CA -0.362 54.351 54.840 -0.210 0.000 0.822 156 L CB 0.652 42.685 42.059 -0.043 0.000 1.256 156 L HN 0.437 nan 8.230 nan 0.000 0.413 157 F N 5.847 125.901 119.950 0.174 0.000 2.390 157 F HA 0.406 4.934 4.527 0.001 0.000 0.361 157 F C 0.159 176.122 175.800 0.272 0.000 1.124 157 F CA -0.377 57.734 58.000 0.185 0.000 1.149 157 F CB 0.459 39.519 39.000 0.100 0.000 1.160 157 F HN 0.267 nan 8.300 nan 0.000 0.501 158 L N 5.738 127.093 121.223 0.219 0.000 2.452 158 L HA 0.151 4.492 4.340 0.002 0.000 0.267 158 L C -1.203 175.686 176.870 0.030 0.000 1.188 158 L CA -1.550 53.343 54.840 0.089 0.000 0.821 158 L CB 0.304 42.417 42.059 0.090 0.000 1.102 158 L HN 0.367 nan 8.230 nan 0.000 0.470 159 P HA -0.293 nan 4.420 nan 0.000 0.218 159 P C 1.088 178.370 177.300 -0.030 0.000 1.152 159 P CA 1.866 64.775 63.100 -0.317 0.000 0.857 159 P CB 0.149 31.704 31.700 -0.242 0.000 0.787 160 A N -0.610 122.205 122.820 -0.008 0.000 2.014 160 A HA -0.014 4.307 4.320 0.002 0.000 0.218 160 A C 1.405 178.784 177.584 -0.341 0.000 1.163 160 A CA 0.875 52.903 52.037 -0.015 0.000 0.652 160 A CB -1.336 17.762 19.000 0.162 0.000 0.808 160 A HN 0.365 nan 8.150 nan 0.000 0.449 161 S N -0.221 115.136 115.700 -0.571 0.000 2.580 161 S HA 0.169 4.640 4.470 0.002 0.000 0.261 161 S C -1.769 172.222 174.600 -1.016 0.000 1.366 161 S CA -0.227 57.166 58.200 -1.345 0.000 0.996 161 S CB -0.109 62.676 63.200 -0.691 0.000 0.902 161 S HN 0.115 nan 8.310 nan 0.000 0.566 162 P HA 0.120 nan 4.420 nan 0.000 0.237 162 P C 0.792 177.758 177.300 -0.557 0.000 1.178 162 P CA 0.313 63.025 63.100 -0.645 0.000 0.766 162 P CB -0.082 31.448 31.700 -0.284 0.000 0.876 163 L N -2.720 117.998 121.223 -0.842 0.000 2.217 163 L HA -0.057 4.284 4.340 0.002 0.000 0.211 163 L C 0.974 177.330 176.870 -0.856 0.000 1.107 163 L CA 1.351 55.662 54.840 -0.881 0.000 0.783 163 L CB -1.082 40.304 42.059 -1.121 0.000 0.919 163 L HN -0.002 nan 8.230 nan 0.000 0.442 164 Y N 0.000 120.165 120.300 -0.224 0.000 2.660 164 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 164 Y CA 0.000 58.001 58.100 -0.166 0.000 1.940 164 Y CB 0.000 38.369 38.460 -0.151 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758