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 3afn_1_A DATA FIRST_RESID 2 DATA SEQUENCE FPDLKGKRVL ITGSSQGIGL ATARLFARAG AKVGLHGRKA PANIDETIAS DATA SEQUENCE MRADGGDAAF FAADLATSEA CQQLVDEFVA KFGGIDVLIN NAGGLVGRKP DATA SEQUENCE LPEIDDTFYD AVMDANIRSV VMTTKFALPH LAAAAKASGQ TSAVISTGSI DATA SEQUENCE AGHTGGGPGA GLYGAAKAFL HNVHKNWVDF HTKDGVRFNI VSPGTVDTAF DATA SEQUENCE HADKTQDVRD RISNGIPMGR FGTAEEMAPA FLFFASHLAS GYITGQVLDI DATA SEQUENCE NGGQYKH 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.809 175.800 0.015 0.000 0.967 2 F CA 0.000 58.002 58.000 0.003 0.000 1.383 2 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 3 P HA -0.115 nan 4.420 nan 0.000 0.223 3 P C 0.815 178.180 177.300 0.108 0.000 1.151 3 P CA 1.390 64.546 63.100 0.093 0.000 0.787 3 P CB 0.214 31.948 31.700 0.057 0.000 0.788 4 D N -0.354 120.127 120.400 0.134 0.000 2.349 4 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 4 D C 1.594 177.967 176.300 0.121 0.000 1.029 4 D CA 0.163 54.233 54.000 0.116 0.000 0.879 4 D CB -0.777 40.095 40.800 0.121 0.000 0.906 4 D HN 0.243 nan 8.370 nan 0.000 0.528 5 L N -0.842 120.469 121.223 0.146 0.000 2.529 5 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 5 L C 1.116 178.069 176.870 0.138 0.000 1.113 5 L CA -0.275 54.661 54.840 0.160 0.000 0.861 5 L CB -0.170 42.003 42.059 0.191 0.000 1.012 5 L HN -0.167 nan 8.230 nan 0.000 0.461 6 K N 0.871 121.336 120.400 0.109 0.000 2.453 6 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 6 K C 1.123 177.764 176.600 0.068 0.000 1.045 6 K CA 1.076 57.414 56.287 0.085 0.000 1.059 6 K CB 0.208 32.750 32.500 0.069 0.000 0.901 6 K HN 0.215 nan 8.250 nan 0.000 0.475 7 G N 3.008 111.843 108.800 0.058 0.000 2.205 7 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 7 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 7 G C -0.195 174.719 174.900 0.023 0.000 0.980 7 G CA 0.074 45.196 45.100 0.037 0.000 0.632 7 G HN 0.526 nan 8.290 nan 0.000 0.533 8 K N 0.774 121.199 120.400 0.041 0.000 2.436 8 K HA 0.293 4.613 4.320 -0.000 0.000 0.275 8 K C 0.734 177.321 176.600 -0.021 0.000 0.999 8 K CA -0.024 56.281 56.287 0.030 0.000 0.980 8 K CB 0.471 33.013 32.500 0.070 0.000 0.919 8 K HN 0.430 nan 8.250 nan 0.000 0.484 9 R N 1.349 121.841 120.500 -0.014 0.000 2.204 9 R HA 0.280 4.620 4.340 -0.000 0.000 0.341 9 R C -0.595 175.738 176.300 0.053 0.000 1.035 9 R CA -0.446 55.657 56.100 0.005 0.000 0.887 9 R CB 0.793 31.141 30.300 0.080 0.000 1.114 9 R HN 0.150 nan 8.270 nan 0.000 0.473 10 V N 5.327 125.213 119.914 -0.045 0.000 2.349 10 V HA 0.203 4.323 4.120 -0.000 0.000 0.284 10 V C -0.769 175.083 176.094 -0.405 0.000 1.014 10 V CA -0.876 61.240 62.300 -0.307 0.000 0.826 10 V CB 1.427 32.893 31.823 -0.595 0.000 1.009 10 V HN 0.486 nan 8.190 nan 0.000 0.431 11 L N 7.469 128.272 121.223 -0.700 0.000 2.260 11 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 11 L C -0.402 176.196 176.870 -0.454 0.000 1.057 11 L CA 0.329 54.648 54.840 -0.868 0.000 0.811 11 L CB 0.627 41.886 42.059 -1.333 0.000 1.184 11 L HN 0.534 nan 8.230 nan 0.000 0.429 12 I N 5.042 125.443 120.570 -0.281 0.000 2.390 12 I HA 0.247 4.417 4.170 -0.000 0.000 0.283 12 I C 0.291 176.374 176.117 -0.058 0.000 1.016 12 I CA -0.612 60.584 61.300 -0.173 0.000 1.151 12 I CB 1.495 39.401 38.000 -0.156 0.000 1.293 12 I HN 0.656 nan 8.210 nan 0.000 0.458 13 T N 1.539 116.055 114.554 -0.063 0.000 2.913 13 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 13 T C 1.103 175.927 174.700 0.207 0.000 1.029 13 T CA 0.225 62.357 62.100 0.055 0.000 1.104 13 T CB 1.441 70.238 68.868 -0.118 0.000 0.964 13 T HN 1.039 nan 8.240 nan 0.000 0.532 14 G N 1.927 110.986 108.800 0.432 0.000 2.295 14 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 14 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 14 G C 0.488 175.458 174.900 0.116 0.000 1.055 14 G CA 0.293 45.509 45.100 0.192 0.000 0.922 14 G HN 1.671 nan 8.290 nan 0.000 0.503 15 S N -0.973 114.807 115.700 0.134 0.000 2.572 15 S HA 0.336 4.806 4.470 -0.000 0.000 0.228 15 S C 2.026 176.705 174.600 0.131 0.000 0.963 15 S CA 0.868 59.129 58.200 0.103 0.000 0.939 15 S CB 0.514 63.769 63.200 0.091 0.000 0.804 15 S HN 1.374 nan 8.310 nan 0.000 0.480 16 S N 1.030 116.816 115.700 0.144 0.000 2.481 16 S HA 0.044 4.514 4.470 -0.000 0.000 0.231 16 S C 0.630 175.267 174.600 0.061 0.000 0.996 16 S CA 0.025 58.304 58.200 0.133 0.000 0.942 16 S CB -0.541 62.748 63.200 0.148 0.000 0.768 16 S HN 0.877 nan 8.310 nan 0.000 0.520 17 Q N -1.997 117.840 119.800 0.063 0.000 2.804 17 Q HA 0.548 4.888 4.340 -0.000 0.000 0.302 17 Q C 0.347 176.382 176.000 0.059 0.000 0.885 17 Q CA -0.876 54.958 55.803 0.052 0.000 0.759 17 Q CB 0.320 29.085 28.738 0.045 0.000 1.465 17 Q HN 0.562 nan 8.270 nan 0.000 0.432 18 G N 0.679 109.517 108.800 0.063 0.000 2.566 18 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 18 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 18 G C 0.605 175.542 174.900 0.062 0.000 1.225 18 G CA 0.385 45.529 45.100 0.073 0.000 0.966 18 G HN 0.791 nan 8.290 nan 0.000 0.560 19 I N 1.672 122.278 120.570 0.060 0.000 2.208 19 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 19 I C 3.092 179.192 176.117 -0.030 0.000 1.097 19 I CA 2.034 63.362 61.300 0.046 0.000 1.363 19 I CB -0.714 37.332 38.000 0.077 0.000 1.051 19 I HN 0.664 nan 8.210 nan 0.000 0.413 20 G N 0.837 109.616 108.800 -0.035 0.000 2.418 20 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 20 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 20 G C 1.627 176.516 174.900 -0.018 0.000 1.158 20 G CA 0.632 45.688 45.100 -0.073 0.000 0.771 20 G HN 0.249 nan 8.290 nan 0.000 0.545 21 L N 1.336 122.575 121.223 0.028 0.000 2.027 21 L HA 0.239 4.579 4.340 -0.000 0.000 0.206 21 L C 3.085 179.987 176.870 0.054 0.000 1.074 21 L CA 2.120 56.991 54.840 0.052 0.000 0.745 21 L CB -0.883 41.209 42.059 0.056 0.000 0.898 21 L HN 0.224 nan 8.230 nan 0.000 0.433 22 A N -1.443 121.407 122.820 0.049 0.000 1.917 22 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 22 A C 2.261 179.885 177.584 0.068 0.000 1.182 22 A CA 2.491 54.565 52.037 0.061 0.000 0.633 22 A CB -1.291 17.750 19.000 0.068 0.000 0.819 22 A HN 0.539 nan 8.150 nan 0.000 0.448 23 T N 0.205 114.782 114.554 0.038 0.000 2.708 23 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 23 T C 2.259 177.087 174.700 0.213 0.000 1.037 23 T CA 1.611 63.750 62.100 0.065 0.000 1.146 23 T CB -0.519 68.235 68.868 -0.189 0.000 0.865 23 T HN 0.627 nan 8.240 nan 0.000 0.435 24 A N 2.150 125.057 122.820 0.145 0.000 1.908 24 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 24 A C 2.388 180.083 177.584 0.185 0.000 1.181 24 A CA 1.301 53.440 52.037 0.170 0.000 0.627 24 A CB -0.414 18.646 19.000 0.101 0.000 0.818 24 A HN 0.206 nan 8.150 nan 0.000 0.445 25 R N -1.123 119.455 120.500 0.130 0.000 2.096 25 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 25 R C 1.974 178.339 176.300 0.108 0.000 1.127 25 R CA 1.179 57.344 56.100 0.107 0.000 0.968 25 R CB -1.207 29.140 30.300 0.079 0.000 0.861 25 R HN 0.516 nan 8.270 nan 0.000 0.440 26 L N -0.270 121.015 121.223 0.104 0.000 2.109 26 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 26 L C 1.939 178.830 176.870 0.035 0.000 1.086 26 L CA 1.376 56.247 54.840 0.051 0.000 0.760 26 L CB -0.546 41.519 42.059 0.009 0.000 0.910 26 L HN -0.055 nan 8.230 nan 0.000 0.437 27 F N -0.405 119.584 119.950 0.064 0.000 2.134 27 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 27 F C 2.461 178.292 175.800 0.051 0.000 1.097 27 F CA 1.453 59.487 58.000 0.057 0.000 1.264 27 F CB -0.864 38.154 39.000 0.030 0.000 1.001 27 F HN 0.164 nan 8.300 nan 0.000 0.479 28 A N -0.005 122.954 122.820 0.231 0.000 1.898 28 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 28 A C 2.254 179.904 177.584 0.110 0.000 1.181 28 A CA 1.416 53.541 52.037 0.146 0.000 0.620 28 A CB -0.641 18.430 19.000 0.119 0.000 0.819 28 A HN 0.301 nan 8.150 nan 0.000 0.442 29 R N -0.524 120.033 120.500 0.095 0.000 2.159 29 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 29 R C 1.998 178.341 176.300 0.070 0.000 1.131 29 R CA 1.095 57.237 56.100 0.070 0.000 0.982 29 R CB -0.365 29.969 30.300 0.056 0.000 0.868 29 R HN 0.496 nan 8.270 nan 0.000 0.453 30 A N -0.194 122.677 122.820 0.087 0.000 2.238 30 A HA 0.225 4.545 4.320 -0.000 0.000 0.208 30 A C 1.334 178.982 177.584 0.106 0.000 1.177 30 A CA 0.721 52.816 52.037 0.096 0.000 0.804 30 A CB 0.024 19.084 19.000 0.101 0.000 0.823 30 A HN 0.438 nan 8.150 nan 0.000 0.482 31 G N -2.023 106.838 108.800 0.102 0.000 2.141 31 G HA2 0.102 4.062 3.960 -0.000 0.000 0.242 31 G HA3 0.102 4.062 3.960 -0.000 0.000 0.242 31 G C 0.415 175.369 174.900 0.089 0.000 0.982 31 G CA 0.284 45.436 45.100 0.087 0.000 0.662 31 G HN 1.521 nan 8.290 nan 0.000 0.527 32 A N -0.280 122.615 122.820 0.126 0.000 2.332 32 A HA 0.696 5.016 4.320 -0.000 0.000 0.258 32 A C 0.507 178.093 177.584 0.003 0.000 1.087 32 A CA 0.143 52.239 52.037 0.098 0.000 0.802 32 A CB 0.451 19.579 19.000 0.214 0.000 1.042 32 A HN 0.402 nan 8.150 nan 0.000 0.489 33 K N 0.908 121.234 120.400 -0.124 0.000 2.264 33 K HA 0.484 4.804 4.320 -0.000 0.000 0.277 33 K C -1.294 175.032 176.600 -0.458 0.000 1.067 33 K CA -0.243 55.828 56.287 -0.361 0.000 0.900 33 K CB 1.446 33.590 32.500 -0.592 0.000 1.124 33 K HN 0.360 nan 8.250 nan 0.000 0.469 34 V N 2.097 121.856 119.914 -0.258 0.000 2.417 34 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 34 V C 0.531 176.739 176.094 0.189 0.000 1.024 34 V CA -1.038 61.226 62.300 -0.060 0.000 0.861 34 V CB 1.731 33.565 31.823 0.018 0.000 0.985 34 V HN 0.898 nan 8.190 nan 0.000 0.436 35 G N 5.250 114.271 108.800 0.368 0.000 2.391 35 G HA2 0.537 4.497 3.960 -0.000 0.000 0.305 35 G HA3 0.537 4.497 3.960 -0.000 0.000 0.305 35 G C -0.473 174.633 174.900 0.342 0.000 1.072 35 G CA -0.361 45.120 45.100 0.636 0.000 1.016 35 G HN 0.597 nan 8.290 nan 0.000 0.418 36 L N 3.027 124.483 121.223 0.389 0.000 2.350 36 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 36 L C 0.360 177.392 176.870 0.271 0.000 1.099 36 L CA -0.710 54.326 54.840 0.327 0.000 0.808 36 L CB 1.293 43.591 42.059 0.399 0.000 1.149 36 L HN 0.582 nan 8.230 nan 0.000 0.442 37 H N 1.783 120.918 119.070 0.108 0.000 3.038 37 H HA 0.644 5.200 4.556 0.000 0.000 0.362 37 H C -1.326 174.070 175.328 0.113 0.000 1.167 37 H CA -0.187 55.808 56.048 -0.089 0.000 1.197 37 H CB 2.342 32.067 29.762 -0.061 0.000 1.840 37 H HN 0.687 nan 8.280 nan 0.000 0.540 38 G N 2.463 110.760 108.800 -0.840 0.000 2.606 38 G HA2 0.207 4.167 3.960 -0.000 0.000 0.300 38 G HA3 0.207 4.167 3.960 -0.000 0.000 0.300 38 G C -0.072 174.592 174.900 -0.392 0.000 1.360 38 G CA -0.740 44.057 45.100 -0.506 0.000 0.783 38 G HN 0.544 nan 8.290 nan 0.000 0.484 39 R N -0.447 119.986 120.500 -0.113 0.000 2.153 39 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 39 R C 0.684 177.028 176.300 0.072 0.000 1.072 39 R CA 1.202 57.300 56.100 -0.003 0.000 0.990 39 R CB -0.055 30.257 30.300 0.020 0.000 0.889 39 R HN 0.560 nan 8.270 nan 0.000 0.452 40 K N -0.610 119.856 120.400 0.110 0.000 2.469 40 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 40 K C -1.353 175.316 176.600 0.115 0.000 0.939 40 K CA -0.864 55.495 56.287 0.120 0.000 0.812 40 K CB 2.043 34.568 32.500 0.042 0.000 1.301 40 K HN -0.137 nan 8.250 nan 0.000 0.433 41 A N 3.130 125.943 122.820 -0.013 0.000 2.492 41 A HA 0.308 4.628 4.320 -0.000 0.000 0.254 41 A C -2.114 175.268 177.584 -0.338 0.000 1.091 41 A CA -0.989 50.743 52.037 -0.509 0.000 0.768 41 A CB -0.756 17.993 19.000 -0.418 0.000 1.028 41 A HN 0.578 nan 8.150 nan 0.000 0.498 42 P HA 0.201 nan 4.420 nan 0.000 0.269 42 P C 0.887 178.075 177.300 -0.186 0.000 1.209 42 P CA 0.430 63.403 63.100 -0.212 0.000 0.776 42 P CB 0.747 32.335 31.700 -0.186 0.000 0.876 43 A N 2.789 125.542 122.820 -0.113 0.000 2.076 43 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 43 A C 1.075 178.608 177.584 -0.086 0.000 1.160 43 A CA 1.651 53.636 52.037 -0.087 0.000 0.653 43 A CB -0.997 17.970 19.000 -0.055 0.000 0.801 43 A HN 0.726 nan 8.150 nan 0.000 0.455 44 N N -1.063 117.582 118.700 -0.092 0.000 2.497 44 N HA 0.118 4.858 4.740 -0.000 0.000 0.284 44 N C 0.390 175.843 175.510 -0.094 0.000 1.459 44 N CA -0.249 52.755 53.050 -0.076 0.000 0.899 44 N CB -0.407 38.051 38.487 -0.047 0.000 1.316 44 N HN 0.163 nan 8.380 nan 0.000 0.500 45 I N 0.998 121.475 120.570 -0.155 0.000 2.264 45 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 45 I C 1.070 177.126 176.117 -0.101 0.000 1.111 45 I CA 1.686 62.871 61.300 -0.191 0.000 1.382 45 I CB -0.059 37.695 38.000 -0.411 0.000 1.060 45 I HN 0.112 nan 8.210 nan 0.000 0.418 46 D N 0.326 120.677 120.400 -0.081 0.000 2.219 46 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 46 D C 1.964 178.251 176.300 -0.022 0.000 0.970 46 D CA 1.066 55.041 54.000 -0.041 0.000 0.851 46 D CB -0.109 40.668 40.800 -0.039 0.000 0.943 46 D HN 0.571 nan 8.370 nan 0.000 0.488 47 E N 0.465 120.650 120.200 -0.026 0.000 2.107 47 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 47 E C 2.026 178.626 176.600 -0.000 0.000 0.982 47 E CA 0.810 57.203 56.400 -0.012 0.000 0.809 47 E CB -0.143 29.548 29.700 -0.015 0.000 0.756 47 E HN 0.170 nan 8.360 nan 0.000 0.459 48 T N 2.046 116.597 114.554 -0.005 0.000 2.684 48 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 48 T C 2.080 176.800 174.700 0.034 0.000 1.036 48 T CA 1.045 63.154 62.100 0.014 0.000 1.148 48 T CB -0.254 68.620 68.868 0.009 0.000 0.863 48 T HN 0.096 nan 8.240 nan 0.000 0.436 49 I N 1.279 121.868 120.570 0.032 0.000 2.163 49 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 49 I C 2.901 179.046 176.117 0.047 0.000 1.085 49 I CA 1.211 62.542 61.300 0.052 0.000 1.347 49 I CB -0.495 37.534 38.000 0.048 0.000 1.044 49 I HN 0.202 nan 8.210 nan 0.000 0.408 50 A N 0.026 122.863 122.820 0.029 0.000 1.908 50 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 50 A C 2.479 180.083 177.584 0.032 0.000 1.181 50 A CA 2.345 54.398 52.037 0.027 0.000 0.627 50 A CB -0.796 18.213 19.000 0.016 0.000 0.818 50 A HN 0.407 nan 8.150 nan 0.000 0.445 51 S N -0.471 115.248 115.700 0.032 0.000 2.382 51 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 51 S C 1.972 176.599 174.600 0.045 0.000 1.027 51 S CA 1.774 59.995 58.200 0.035 0.000 0.991 51 S CB -0.390 62.830 63.200 0.032 0.000 0.823 51 S HN 0.585 nan 8.310 nan 0.000 0.469 52 M N 0.563 120.196 119.600 0.056 0.000 2.229 52 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 52 M C 2.302 178.642 176.300 0.067 0.000 1.063 52 M CA 1.229 56.570 55.300 0.069 0.000 1.114 52 M CB -0.249 32.402 32.600 0.084 0.000 1.387 52 M HN 0.140 nan 8.290 nan 0.000 0.420 53 R N 0.117 120.654 120.500 0.061 0.000 2.073 53 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 53 R C 2.365 178.694 176.300 0.047 0.000 1.120 53 R CA 1.305 57.440 56.100 0.058 0.000 0.967 53 R CB -0.446 29.887 30.300 0.055 0.000 0.862 53 R HN 0.340 nan 8.270 nan 0.000 0.436 54 A N 1.199 124.043 122.820 0.041 0.000 1.972 54 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 54 A C 1.212 178.818 177.584 0.036 0.000 1.169 54 A CA 1.660 53.717 52.037 0.034 0.000 0.635 54 A CB -0.226 18.791 19.000 0.029 0.000 0.810 54 A HN 0.141 nan 8.150 nan 0.000 0.446 55 D N -1.551 118.875 120.400 0.043 0.000 2.363 55 D HA 0.246 4.886 4.640 -0.000 0.000 0.220 55 D C 1.349 177.677 176.300 0.048 0.000 0.994 55 D CA 1.226 55.252 54.000 0.045 0.000 0.890 55 D CB 0.162 40.993 40.800 0.051 0.000 0.906 55 D HN 0.608 nan 8.370 nan 0.000 0.530 56 G N -0.715 108.114 108.800 0.050 0.000 2.168 56 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.197 56 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.197 56 G C 0.674 175.609 174.900 0.059 0.000 0.997 56 G CA -0.047 45.083 45.100 0.050 0.000 0.658 56 G HN 0.612 nan 8.290 nan 0.000 0.513 57 G N -1.113 107.726 108.800 0.066 0.000 2.990 57 G HA2 0.654 4.614 3.960 -0.000 0.000 0.208 57 G HA3 0.654 4.614 3.960 -0.000 0.000 0.208 57 G C -1.254 173.690 174.900 0.074 0.000 1.334 57 G CA 0.427 45.569 45.100 0.070 0.000 1.024 57 G HN 0.343 nan 8.290 nan 0.000 0.574 58 D N -1.983 118.461 120.400 0.074 0.000 2.570 58 D HA 0.707 5.347 4.640 -0.000 0.000 0.244 58 D C -0.831 175.550 176.300 0.135 0.000 1.178 58 D CA 0.012 54.084 54.000 0.119 0.000 0.881 58 D CB 2.201 43.107 40.800 0.177 0.000 1.453 58 D HN 0.741 nan 8.370 nan 0.000 0.447 59 A N 0.188 123.146 122.820 0.229 0.000 2.589 59 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 59 A C -1.707 176.064 177.584 0.312 0.000 1.062 59 A CA -0.062 52.136 52.037 0.267 0.000 0.686 59 A CB 1.501 20.606 19.000 0.175 0.000 1.282 59 A HN 0.811 nan 8.150 nan 0.000 0.404 60 A N 0.677 123.711 122.820 0.357 0.000 2.520 60 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 60 A C -1.389 176.165 177.584 -0.050 0.000 1.051 60 A CA -0.414 51.665 52.037 0.070 0.000 0.690 60 A CB 0.957 19.893 19.000 -0.108 0.000 1.281 60 A HN 1.753 nan 8.150 nan 0.000 0.402 61 F N 1.621 121.358 119.950 -0.355 0.000 2.421 61 F HA 0.810 5.337 4.527 0.000 0.000 0.337 61 F C -1.389 174.087 175.800 -0.540 0.000 1.105 61 F CA -0.949 56.895 58.000 -0.261 0.000 1.049 61 F CB 0.905 39.839 39.000 -0.111 0.000 1.139 61 F HN 0.411 nan 8.300 nan 0.000 0.479 62 F N 4.388 123.815 119.950 -0.872 0.000 2.539 62 F HA 0.665 5.192 4.527 0.000 0.000 0.318 62 F C -0.119 175.167 175.800 -0.856 0.000 1.135 62 F CA -0.978 56.683 58.000 -0.564 0.000 0.915 62 F CB 1.565 40.457 39.000 -0.180 0.000 1.176 62 F HN 0.630 nan 8.300 nan 0.000 0.440 63 A N 2.498 125.160 122.820 -0.263 0.000 2.290 63 A HA 0.931 5.251 4.320 -0.000 0.000 0.310 63 A C -0.659 176.970 177.584 0.076 0.000 1.202 63 A CA -0.238 51.752 52.037 -0.079 0.000 0.837 63 A CB 0.642 19.729 19.000 0.145 0.000 1.139 63 A HN 1.200 nan 8.150 nan 0.000 0.509 64 A N 2.110 125.010 122.820 0.133 0.000 2.555 64 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 64 A C -1.583 176.131 177.584 0.216 0.000 1.060 64 A CA -0.550 51.597 52.037 0.183 0.000 0.710 64 A CB 1.123 20.227 19.000 0.172 0.000 1.282 64 A HN 0.738 nan 8.150 nan 0.000 0.399 65 D N 2.589 123.062 120.400 0.121 0.000 2.380 65 D HA 0.367 5.007 4.640 -0.000 0.000 0.230 65 D C 0.472 176.824 176.300 0.087 0.000 1.154 65 D CA -0.187 53.874 54.000 0.101 0.000 0.859 65 D CB 0.759 41.594 40.800 0.060 0.000 1.045 65 D HN 0.442 nan 8.370 nan 0.000 0.495 66 L N 3.062 124.346 121.223 0.102 0.000 2.645 66 L HA 0.117 4.457 4.340 -0.000 0.000 0.235 66 L C 2.124 179.017 176.870 0.038 0.000 1.150 66 L CA -0.064 54.809 54.840 0.056 0.000 0.911 66 L CB -0.125 41.955 42.059 0.036 0.000 1.077 66 L HN 0.394 nan 8.230 nan 0.000 0.438 67 A N -0.151 122.688 122.820 0.032 0.000 2.121 67 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 67 A C 1.278 178.870 177.584 0.013 0.000 1.154 67 A CA 1.330 53.373 52.037 0.010 0.000 0.679 67 A CB -0.545 18.456 19.000 0.001 0.000 0.795 67 A HN 0.431 nan 8.150 nan 0.000 0.458 68 T N -4.833 109.736 114.554 0.026 0.000 2.885 68 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 68 T C 0.783 175.516 174.700 0.054 0.000 1.019 68 T CA 0.109 62.229 62.100 0.032 0.000 1.010 68 T CB 1.743 70.626 68.868 0.025 0.000 1.022 68 T HN -0.031 nan 8.240 nan 0.000 0.466 69 S N 1.224 116.973 115.700 0.083 0.000 2.368 69 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 69 S C 1.835 176.501 174.600 0.110 0.000 1.030 69 S CA 1.499 59.803 58.200 0.172 0.000 0.999 69 S CB -0.440 62.884 63.200 0.208 0.000 0.844 69 S HN 0.867 nan 8.310 nan 0.000 0.459 70 E N 1.793 122.010 120.200 0.028 0.000 2.085 70 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 70 E C 2.214 178.760 176.600 -0.089 0.000 0.994 70 E CA 1.243 57.610 56.400 -0.055 0.000 0.801 70 E CB -0.481 29.202 29.700 -0.028 0.000 0.743 70 E HN 0.512 nan 8.360 nan 0.000 0.453 71 A N 0.096 122.894 122.820 -0.036 0.000 1.930 71 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 71 A C 2.385 179.930 177.584 -0.065 0.000 1.175 71 A CA 1.327 53.343 52.037 -0.035 0.000 0.627 71 A CB -0.877 18.127 19.000 0.007 0.000 0.815 71 A HN 0.413 nan 8.150 nan 0.000 0.443 72 C N -1.125 118.157 119.300 -0.030 0.000 2.432 72 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 72 C C 2.841 177.756 174.990 -0.126 0.000 1.249 72 C CA 1.392 60.406 59.018 -0.008 0.000 1.725 72 C CB -1.143 26.695 27.740 0.164 0.000 2.028 72 C HN 0.786 nan 8.230 nan 0.000 0.477 73 Q N 1.158 120.705 119.800 -0.422 0.000 2.050 73 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 73 Q C 2.174 177.922 176.000 -0.420 0.000 0.980 73 Q CA 2.062 57.334 55.803 -0.884 0.000 0.840 73 Q CB -0.571 27.395 28.738 -1.287 0.000 0.898 73 Q HN 0.748 nan 8.270 nan 0.000 0.424 74 Q N -0.794 118.839 119.800 -0.279 0.000 2.084 74 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 74 Q C 1.997 177.893 176.000 -0.172 0.000 0.978 74 Q CA 1.434 57.130 55.803 -0.180 0.000 0.844 74 Q CB -0.213 28.457 28.738 -0.113 0.000 0.898 74 Q HN 0.481 nan 8.270 nan 0.000 0.426 75 L N -0.043 121.070 121.223 -0.182 0.000 2.012 75 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 75 L C 2.150 178.839 176.870 -0.302 0.000 1.073 75 L CA 1.557 56.251 54.840 -0.244 0.000 0.748 75 L CB -0.668 41.234 42.059 -0.261 0.000 0.891 75 L HN 0.094 nan 8.230 nan 0.000 0.431 76 V N 0.024 119.798 119.914 -0.234 0.000 2.295 76 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 76 V C 2.322 178.296 176.094 -0.200 0.000 1.049 76 V CA 2.020 64.203 62.300 -0.195 0.000 1.024 76 V CB -0.839 30.928 31.823 -0.093 0.000 0.648 76 V HN 0.473 nan 8.190 nan 0.000 0.447 77 D N -0.192 120.094 120.400 -0.190 0.000 2.104 77 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 77 D C 2.237 178.440 176.300 -0.161 0.000 0.994 77 D CA 1.376 55.281 54.000 -0.158 0.000 0.830 77 D CB -0.205 40.517 40.800 -0.130 0.000 0.959 77 D HN 0.559 nan 8.370 nan 0.000 0.452 78 E N -0.415 119.674 120.200 -0.186 0.000 2.077 78 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 78 E C 1.952 178.372 176.600 -0.300 0.000 0.989 78 E CA 0.462 56.761 56.400 -0.169 0.000 0.800 78 E CB -0.209 29.427 29.700 -0.105 0.000 0.746 78 E HN 0.233 nan 8.360 nan 0.000 0.452 79 F N 1.121 120.661 119.950 -0.682 0.000 2.102 79 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 79 F C 2.120 177.805 175.800 -0.192 0.000 1.105 79 F CA 1.116 58.782 58.000 -0.557 0.000 1.239 79 F CB -0.201 38.487 39.000 -0.520 0.000 0.991 79 F HN -0.200 nan 8.300 nan 0.000 0.474 80 V N 0.486 120.304 119.914 -0.161 0.000 2.343 80 V HA -0.301 3.818 4.120 -0.000 0.000 0.247 80 V C 2.735 178.716 176.094 -0.188 0.000 1.051 80 V CA 1.721 63.898 62.300 -0.205 0.000 1.036 80 V CB -1.517 30.109 31.823 -0.327 0.000 0.654 80 V HN 0.492 nan 8.190 nan 0.000 0.451 81 A N -0.035 122.686 122.820 -0.164 0.000 1.940 81 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 81 A C 2.227 179.703 177.584 -0.181 0.000 1.176 81 A CA 2.427 54.387 52.037 -0.129 0.000 0.631 81 A CB -0.445 18.502 19.000 -0.089 0.000 0.814 81 A HN 0.482 nan 8.150 nan 0.000 0.446 82 K N -1.284 118.953 120.400 -0.271 0.000 2.031 82 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 82 K C 0.946 177.163 176.600 -0.639 0.000 1.049 82 K CA 1.588 57.593 56.287 -0.470 0.000 0.939 82 K CB -0.358 31.826 32.500 -0.527 0.000 0.717 82 K HN 0.378 nan 8.250 nan 0.000 0.438 83 F N -1.249 118.480 119.950 -0.368 0.000 2.704 83 F HA 0.334 4.861 4.527 -0.000 0.000 0.304 83 F C 1.312 176.975 175.800 -0.228 0.000 1.094 83 F CA 0.250 58.042 58.000 -0.346 0.000 1.275 83 F CB 1.008 39.659 39.000 -0.582 0.000 1.073 83 F HN 0.273 nan 8.300 nan 0.000 0.586 84 G N 0.123 108.880 108.800 -0.072 0.000 2.176 84 G HA2 0.084 4.044 3.960 -0.000 0.000 0.253 84 G HA3 0.084 4.044 3.960 -0.000 0.000 0.253 84 G C 0.512 175.416 174.900 0.007 0.000 0.979 84 G CA -0.036 45.048 45.100 -0.027 0.000 0.641 84 G HN 0.986 nan 8.290 nan 0.000 0.530 85 G N -1.273 107.531 108.800 0.006 0.000 2.315 85 G HA2 0.568 4.528 3.960 -0.000 0.000 0.294 85 G HA3 0.568 4.528 3.960 -0.000 0.000 0.294 85 G C -1.527 173.465 174.900 0.154 0.000 1.300 85 G CA -0.282 44.860 45.100 0.070 0.000 0.843 85 G HN 0.949 nan 8.290 nan 0.000 0.527 86 I N 0.565 121.234 120.570 0.165 0.000 2.499 86 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 86 I C -0.403 175.756 176.117 0.070 0.000 1.048 86 I CA -0.822 60.585 61.300 0.179 0.000 1.062 86 I CB 2.395 40.447 38.000 0.087 0.000 1.238 86 I HN 0.478 nan 8.210 nan 0.000 0.426 87 D N 3.717 124.139 120.400 0.036 0.000 2.379 87 D HA 0.165 4.805 4.640 -0.000 0.000 0.218 87 D C 0.132 176.401 176.300 -0.052 0.000 1.006 87 D CA 1.161 55.158 54.000 -0.006 0.000 0.893 87 D CB 1.442 42.246 40.800 0.006 0.000 1.019 87 D HN 0.164 nan 8.370 nan 0.000 0.503 88 V N 1.935 121.793 119.914 -0.094 0.000 2.623 88 V HA 0.297 4.417 4.120 -0.000 0.000 0.304 88 V C -0.994 174.973 176.094 -0.212 0.000 1.054 88 V CA -0.933 61.285 62.300 -0.137 0.000 0.882 88 V CB 2.770 34.507 31.823 -0.143 0.000 1.002 88 V HN -0.056 nan 8.190 nan 0.000 0.424 89 L N 6.362 127.477 121.223 -0.180 0.000 2.313 89 L HA 0.700 5.040 4.340 -0.000 0.000 0.283 89 L C -0.733 176.080 176.870 -0.094 0.000 1.013 89 L CA 0.093 54.818 54.840 -0.192 0.000 0.816 89 L CB 1.257 43.219 42.059 -0.162 0.000 1.236 89 L HN 0.583 nan 8.230 nan 0.000 0.419 90 I N 5.302 125.808 120.570 -0.107 0.000 2.354 90 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 90 I C -0.306 175.823 176.117 0.020 0.000 1.007 90 I CA -0.455 60.855 61.300 0.016 0.000 1.167 90 I CB 0.975 38.964 38.000 -0.019 0.000 1.320 90 I HN 0.546 nan 8.210 nan 0.000 0.458 91 N N 6.474 125.239 118.700 0.108 0.000 2.663 91 N HA 0.059 4.799 4.740 -0.000 0.000 0.250 91 N C 0.426 176.014 175.510 0.129 0.000 1.129 91 N CA 0.118 53.232 53.050 0.107 0.000 0.995 91 N CB 0.615 39.206 38.487 0.174 0.000 1.324 91 N HN 0.646 nan 8.380 nan 0.000 0.512 92 N N 0.851 119.606 118.700 0.091 0.000 2.273 92 N HA 0.012 4.752 4.740 -0.000 0.000 0.192 92 N C 0.046 175.621 175.510 0.109 0.000 1.132 92 N CA -0.180 52.931 53.050 0.101 0.000 0.887 92 N CB 0.593 39.095 38.487 0.024 0.000 1.048 92 N HN 0.302 nan 8.380 nan 0.000 0.490 93 A N 0.637 123.528 122.820 0.118 0.000 2.546 93 A HA 0.503 4.823 4.320 -0.000 0.000 0.243 93 A C 0.664 178.325 177.584 0.129 0.000 1.063 93 A CA 0.845 52.969 52.037 0.145 0.000 0.757 93 A CB -0.221 18.895 19.000 0.193 0.000 0.991 93 A HN 0.460 nan 8.150 nan 0.000 0.503 94 G N -0.180 108.705 108.800 0.141 0.000 2.320 94 G HA2 0.719 4.679 3.960 -0.000 0.000 0.297 94 G HA3 0.719 4.679 3.960 -0.000 0.000 0.297 94 G C -0.418 174.605 174.900 0.205 0.000 1.344 94 G CA 0.216 45.413 45.100 0.163 0.000 0.851 94 G HN 2.433 nan 8.290 nan 0.000 0.567 95 G N -1.968 106.985 108.800 0.255 0.000 2.316 95 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 95 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 95 G C 0.519 175.417 174.900 -0.004 0.000 1.399 95 G CA -0.093 45.115 45.100 0.180 0.000 0.833 95 G HN 1.114 nan 8.290 nan 0.000 0.565 96 L N -0.004 121.016 121.223 -0.339 0.000 2.141 96 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 96 L C 2.525 179.324 176.870 -0.118 0.000 1.094 96 L CA 1.445 56.065 54.840 -0.368 0.000 0.763 96 L CB -0.508 41.229 42.059 -0.537 0.000 0.908 96 L HN 0.723 nan 8.230 nan 0.000 0.437 97 V N -2.048 117.809 119.914 -0.096 0.000 0.481 97 V HA -0.335 3.785 4.120 -0.000 0.000 0.092 97 V C 0.674 176.806 176.094 0.064 0.000 2.400 97 V CA 1.571 63.852 62.300 -0.031 0.000 3.646 97 V CB -1.942 29.825 31.823 -0.093 0.000 0.927 97 V HN 0.622 nan 8.190 nan 0.000 0.973 98 G N -1.224 107.684 108.800 0.179 0.000 2.506 98 G HA2 0.639 4.599 3.960 -0.000 0.000 0.292 98 G HA3 0.639 4.599 3.960 -0.000 0.000 0.292 98 G C -1.552 173.475 174.900 0.213 0.000 1.425 98 G CA -0.674 44.555 45.100 0.215 0.000 0.788 98 G HN 0.358 nan 8.290 nan 0.000 0.490 99 R N 0.637 121.149 120.500 0.020 0.000 2.337 99 R HA 0.509 4.849 4.340 -0.000 0.000 0.319 99 R C -0.835 175.344 176.300 -0.201 0.000 0.954 99 R CA -0.574 55.508 56.100 -0.030 0.000 0.840 99 R CB 1.819 32.093 30.300 -0.044 0.000 1.164 99 R HN 0.341 nan 8.270 nan 0.000 0.472 100 K N 3.741 123.956 120.400 -0.308 0.000 2.507 100 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 100 K C -2.536 173.962 176.600 -0.169 0.000 0.943 100 K CA -1.971 54.072 56.287 -0.408 0.000 0.794 100 K CB 2.728 34.669 32.500 -0.930 0.000 1.188 100 K HN 0.281 nan 8.250 nan 0.000 0.428 101 P HA -0.025 nan 4.420 nan 0.000 0.272 101 P C 0.721 178.010 177.300 -0.018 0.000 1.240 101 P CA -0.548 62.531 63.100 -0.035 0.000 0.791 101 P CB 0.716 32.397 31.700 -0.032 0.000 0.978 102 L N 3.026 124.260 121.223 0.018 0.000 2.021 102 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 102 L C -0.871 176.010 176.870 0.017 0.000 1.074 102 L CA 2.741 57.602 54.840 0.035 0.000 0.760 102 L CB -2.603 39.478 42.059 0.038 0.000 0.889 102 L HN 0.351 nan 8.230 nan 0.000 0.433 103 P HA -0.141 nan 4.420 nan 0.000 0.221 103 P C 0.806 178.095 177.300 -0.018 0.000 1.145 103 P CA 1.407 64.503 63.100 -0.007 0.000 0.795 103 P CB -0.031 31.662 31.700 -0.012 0.000 0.775 104 E N -1.204 118.971 120.200 -0.041 0.000 2.481 104 E HA 0.138 4.488 4.350 -0.000 0.000 0.198 104 E C 0.268 176.823 176.600 -0.076 0.000 1.027 104 E CA -0.256 56.099 56.400 -0.075 0.000 0.900 104 E CB 0.054 29.676 29.700 -0.130 0.000 0.993 104 E HN 0.282 nan 8.360 nan 0.000 0.482 105 I N 3.748 124.320 120.570 0.003 0.000 2.311 105 I HA -0.004 4.166 4.170 -0.000 0.000 0.297 105 I C -0.020 176.182 176.117 0.143 0.000 1.131 105 I CA -0.369 61.013 61.300 0.136 0.000 1.289 105 I CB -0.179 37.958 38.000 0.228 0.000 1.446 105 I HN 0.059 nan 8.210 nan 0.000 0.524 106 D N 3.633 124.130 120.400 0.161 0.000 2.487 106 D HA 0.155 4.795 4.640 -0.000 0.000 0.262 106 D C 0.585 176.986 176.300 0.168 0.000 1.130 106 D CA -0.646 53.425 54.000 0.119 0.000 1.038 106 D CB 0.760 41.607 40.800 0.077 0.000 1.142 106 D HN 0.157 nan 8.370 nan 0.000 0.575 107 D N -0.516 119.941 120.400 0.094 0.000 2.104 107 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 107 D C 1.837 178.236 176.300 0.166 0.000 0.994 107 D CA 1.783 55.841 54.000 0.097 0.000 0.830 107 D CB -0.490 40.331 40.800 0.036 0.000 0.959 107 D HN 0.498 nan 8.370 nan 0.000 0.452 108 T N 0.576 115.213 114.554 0.140 0.000 2.746 108 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 108 T C 1.738 176.537 174.700 0.164 0.000 1.039 108 T CA 0.791 62.969 62.100 0.130 0.000 1.142 108 T CB -0.465 68.467 68.868 0.106 0.000 0.866 108 T HN 0.117 nan 8.240 nan 0.000 0.444 109 F N 0.931 120.924 119.950 0.071 0.000 2.113 109 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 109 F C 2.181 178.030 175.800 0.081 0.000 1.103 109 F CA 0.745 58.782 58.000 0.060 0.000 1.248 109 F CB -0.717 38.315 39.000 0.052 0.000 0.999 109 F HN 0.189 nan 8.300 nan 0.000 0.475 110 Y N 1.403 121.701 120.300 -0.004 0.000 2.081 110 Y HA -0.333 4.217 4.550 -0.000 0.000 0.280 110 Y C 2.309 178.115 175.900 -0.156 0.000 1.163 110 Y CA 2.307 60.348 58.100 -0.099 0.000 1.135 110 Y CB -0.815 37.651 38.460 0.010 0.000 0.970 110 Y HN 0.087 nan 8.280 nan 0.000 0.498 111 D N 0.289 120.743 120.400 0.090 0.000 2.116 111 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 111 D C 2.315 178.522 176.300 -0.156 0.000 0.998 111 D CA 1.631 55.616 54.000 -0.024 0.000 0.836 111 D CB -0.779 40.061 40.800 0.066 0.000 0.951 111 D HN 0.532 nan 8.370 nan 0.000 0.449 112 A N 0.547 123.272 122.820 -0.158 0.000 1.883 112 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 112 A C 2.571 179.995 177.584 -0.267 0.000 1.186 112 A CA 1.740 53.670 52.037 -0.179 0.000 0.624 112 A CB -0.841 18.070 19.000 -0.147 0.000 0.822 112 A HN 0.168 nan 8.150 nan 0.000 0.444 113 V N -0.066 119.579 119.914 -0.449 0.000 2.358 113 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 113 V C 2.670 178.567 176.094 -0.329 0.000 1.047 113 V CA 1.918 63.972 62.300 -0.409 0.000 1.035 113 V CB -0.672 30.815 31.823 -0.559 0.000 0.658 113 V HN 0.501 nan 8.190 nan 0.000 0.452 114 M N -0.434 118.903 119.600 -0.438 0.000 2.200 114 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 114 M C 1.946 178.069 176.300 -0.295 0.000 1.066 114 M CA 1.439 56.471 55.300 -0.446 0.000 1.127 114 M CB -1.188 31.003 32.600 -0.682 0.000 1.379 114 M HN 0.338 nan 8.290 nan 0.000 0.420 115 D N 0.840 121.107 120.400 -0.221 0.000 2.117 115 D HA -0.033 4.607 4.640 -0.000 0.000 0.198 115 D C 2.036 178.279 176.300 -0.094 0.000 0.982 115 D CA 1.573 55.494 54.000 -0.130 0.000 0.828 115 D CB -0.125 40.624 40.800 -0.085 0.000 0.967 115 D HN 0.303 nan 8.370 nan 0.000 0.464 116 A N 0.438 123.202 122.820 -0.093 0.000 1.969 116 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 116 A C 1.852 179.422 177.584 -0.022 0.000 1.169 116 A CA 1.520 53.533 52.037 -0.039 0.000 0.635 116 A CB -0.453 18.529 19.000 -0.031 0.000 0.810 116 A HN 0.215 nan 8.150 nan 0.000 0.445 117 N N -1.649 117.011 118.700 -0.067 0.000 2.414 117 N HA 0.281 5.021 4.740 -0.000 0.000 0.177 117 N C 1.296 176.746 175.510 -0.101 0.000 1.062 117 N CA 0.582 53.600 53.050 -0.053 0.000 0.890 117 N CB 0.333 38.785 38.487 -0.059 0.000 1.070 117 N HN 0.458 nan 8.380 nan 0.000 0.454 118 I N -0.648 119.815 120.570 -0.178 0.000 3.345 118 I HA 0.093 4.263 4.170 -0.000 0.000 0.258 118 I C 2.164 178.200 176.117 -0.135 0.000 1.134 118 I CA -0.070 61.081 61.300 -0.248 0.000 1.457 118 I CB 0.010 37.653 38.000 -0.594 0.000 1.425 118 I HN -0.083 nan 8.210 nan 0.000 0.461 119 R N 1.629 122.047 120.500 -0.136 0.000 2.091 119 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 119 R C 2.519 178.821 176.300 0.003 0.000 1.136 119 R CA 2.203 58.268 56.100 -0.058 0.000 0.959 119 R CB -0.156 30.110 30.300 -0.056 0.000 0.856 119 R HN 0.499 nan 8.270 nan 0.000 0.437 120 S N -0.327 115.374 115.700 0.001 0.000 2.365 120 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 120 S C 2.047 176.683 174.600 0.058 0.000 1.039 120 S CA 1.729 59.947 58.200 0.030 0.000 1.033 120 S CB -0.745 62.472 63.200 0.028 0.000 0.887 120 S HN 0.169 nan 8.310 nan 0.000 0.447 121 V N 1.575 121.542 119.914 0.088 0.000 2.323 121 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 121 V C 2.714 178.961 176.094 0.255 0.000 1.041 121 V CA 1.456 63.862 62.300 0.177 0.000 1.025 121 V CB -0.847 31.107 31.823 0.219 0.000 0.656 121 V HN 0.448 nan 8.190 nan 0.000 0.451 122 V N -0.262 119.809 119.914 0.262 0.000 2.287 122 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 122 V C 2.512 178.633 176.094 0.046 0.000 1.053 122 V CA 2.088 64.570 62.300 0.303 0.000 1.027 122 V CB -0.576 31.400 31.823 0.256 0.000 0.646 122 V HN 0.407 nan 8.190 nan 0.000 0.447 123 M N -0.578 119.028 119.600 0.010 0.000 2.156 123 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 123 M C 2.302 178.585 176.300 -0.028 0.000 1.067 123 M CA 1.725 56.974 55.300 -0.086 0.000 1.131 123 M CB -1.769 30.869 32.600 0.062 0.000 1.368 123 M HN 0.378 nan 8.290 nan 0.000 0.416 124 T N 0.763 115.351 114.554 0.057 0.000 2.746 124 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 124 T C 1.858 176.541 174.700 -0.029 0.000 1.039 124 T CA 2.032 64.165 62.100 0.053 0.000 1.142 124 T CB -0.415 68.447 68.868 -0.010 0.000 0.866 124 T HN 0.397 nan 8.240 nan 0.000 0.444 125 T N 1.716 116.215 114.554 -0.093 0.000 2.746 125 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 125 T C 1.945 176.443 174.700 -0.337 0.000 1.039 125 T CA 1.255 63.217 62.100 -0.229 0.000 1.142 125 T CB -0.182 68.444 68.868 -0.403 0.000 0.866 125 T HN 0.425 nan 8.240 nan 0.000 0.444 126 K N 0.223 120.381 120.400 -0.403 0.000 2.032 126 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 126 K C 1.871 178.243 176.600 -0.380 0.000 1.048 126 K CA 1.570 57.562 56.287 -0.491 0.000 0.927 126 K CB -0.295 31.830 32.500 -0.624 0.000 0.712 126 K HN 0.262 nan 8.250 nan 0.000 0.441 127 F N 0.585 120.473 119.950 -0.104 0.000 2.259 127 F HA 0.025 4.552 4.527 0.000 0.000 0.298 127 F C 2.401 178.208 175.800 0.011 0.000 1.088 127 F CA 0.933 58.905 58.000 -0.048 0.000 1.358 127 F CB -0.586 38.390 39.000 -0.040 0.000 1.040 127 F HN 0.139 nan 8.300 nan 0.000 0.505 128 A N -0.355 122.532 122.820 0.113 0.000 2.016 128 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 128 A C 2.085 179.694 177.584 0.041 0.000 1.162 128 A CA 0.720 52.808 52.037 0.085 0.000 0.662 128 A CB -0.887 18.085 19.000 -0.047 0.000 0.812 128 A HN 0.304 nan 8.150 nan 0.000 0.450 129 L N 0.665 121.836 121.223 -0.086 0.000 2.013 129 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 129 L C -0.776 176.024 176.870 -0.117 0.000 1.073 129 L CA 2.544 57.290 54.840 -0.157 0.000 0.753 129 L CB -1.145 40.737 42.059 -0.295 0.000 0.890 129 L HN 0.182 nan 8.230 nan 0.000 0.432 130 P HA -0.145 nan 4.420 nan 0.000 0.217 130 P C 1.287 178.460 177.300 -0.211 0.000 1.150 130 P CA 1.574 64.558 63.100 -0.193 0.000 0.832 130 P CB -0.262 31.271 31.700 -0.279 0.000 0.787 131 H N -0.801 118.254 119.070 -0.026 0.000 2.333 131 H HA 0.027 4.583 4.556 0.000 0.000 0.302 131 H C 2.106 177.417 175.328 -0.027 0.000 1.075 131 H CA 1.044 57.085 56.048 -0.012 0.000 1.348 131 H CB -0.903 28.865 29.762 0.010 0.000 1.393 131 H HN 0.126 nan 8.280 nan 0.000 0.509 132 L N 0.520 121.779 121.223 0.061 0.000 2.042 132 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 132 L C 2.950 179.799 176.870 -0.036 0.000 1.076 132 L CA 1.120 55.947 54.840 -0.021 0.000 0.749 132 L CB -0.507 41.493 42.059 -0.097 0.000 0.893 132 L HN 0.217 nan 8.230 nan 0.000 0.432 133 A N -0.140 122.654 122.820 -0.042 0.000 1.902 133 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 133 A C 2.541 180.113 177.584 -0.021 0.000 1.181 133 A CA 1.675 53.694 52.037 -0.031 0.000 0.623 133 A CB -0.768 18.215 19.000 -0.027 0.000 0.818 133 A HN 0.393 nan 8.150 nan 0.000 0.443 134 A N -0.108 122.698 122.820 -0.022 0.000 1.902 134 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 134 A C 2.494 180.079 177.584 0.001 0.000 1.181 134 A CA 2.140 54.171 52.037 -0.011 0.000 0.623 134 A CB -0.989 18.004 19.000 -0.011 0.000 0.818 134 A HN 1.059 nan 8.150 nan 0.000 0.443 135 A N -0.242 122.584 122.820 0.011 0.000 1.930 135 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 135 A C 2.486 180.061 177.584 -0.016 0.000 1.175 135 A CA 1.987 54.028 52.037 0.007 0.000 0.627 135 A CB -0.936 18.074 19.000 0.018 0.000 0.815 135 A HN 1.025 nan 8.150 nan 0.000 0.443 136 A N -0.241 122.563 122.820 -0.026 0.000 1.898 136 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 136 A C 2.141 179.704 177.584 -0.035 0.000 1.181 136 A CA 1.911 53.923 52.037 -0.041 0.000 0.620 136 A CB -0.453 18.524 19.000 -0.039 0.000 0.819 136 A HN 0.525 nan 8.150 nan 0.000 0.442 137 K N -0.335 120.053 120.400 -0.020 0.000 2.057 137 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 137 K C 2.108 178.699 176.600 -0.015 0.000 1.049 137 K CA 1.223 57.502 56.287 -0.014 0.000 0.931 137 K CB -0.290 32.205 32.500 -0.009 0.000 0.714 137 K HN 0.385 nan 8.250 nan 0.000 0.440 138 A N 0.590 123.402 122.820 -0.013 0.000 1.969 138 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 138 A C 2.022 179.596 177.584 -0.017 0.000 1.169 138 A CA 1.967 53.998 52.037 -0.010 0.000 0.635 138 A CB -0.404 18.595 19.000 -0.002 0.000 0.810 138 A HN 0.523 nan 8.150 nan 0.000 0.445 139 S N -2.395 113.286 115.700 -0.031 0.000 2.486 139 S HA 0.367 4.837 4.470 -0.000 0.000 0.220 139 S C 1.550 176.113 174.600 -0.062 0.000 1.011 139 S CA 1.149 59.322 58.200 -0.045 0.000 0.921 139 S CB -0.228 62.935 63.200 -0.061 0.000 0.785 139 S HN 1.869 nan 8.310 nan 0.000 0.517 140 G N 0.759 109.522 108.800 -0.061 0.000 2.155 140 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 140 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 140 G C -0.135 174.692 174.900 -0.121 0.000 0.983 140 G CA 0.606 45.669 45.100 -0.062 0.000 0.676 140 G HN 0.641 nan 8.290 nan 0.000 0.528 141 Q N -0.505 119.171 119.800 -0.206 0.000 2.495 141 Q HA 0.647 4.987 4.340 -0.000 0.000 0.283 141 Q C 0.346 176.170 176.000 -0.294 0.000 1.097 141 Q CA -0.310 55.211 55.803 -0.470 0.000 0.836 141 Q CB 1.414 29.721 28.738 -0.718 0.000 1.426 141 Q HN 0.425 nan 8.270 nan 0.000 0.459 142 T N -1.571 112.820 114.554 -0.272 0.000 2.910 142 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 142 T C 0.172 174.852 174.700 -0.033 0.000 1.015 142 T CA -0.639 61.448 62.100 -0.023 0.000 1.094 142 T CB 1.135 70.090 68.868 0.146 0.000 0.968 142 T HN 0.353 nan 8.240 nan 0.000 0.521 143 S N 0.779 116.445 115.700 -0.056 0.000 2.693 143 S HA 0.742 5.212 4.470 -0.000 0.000 0.276 143 S C -0.050 174.477 174.600 -0.121 0.000 1.192 143 S CA -0.769 57.385 58.200 -0.077 0.000 0.994 143 S CB 0.933 64.077 63.200 -0.093 0.000 1.012 143 S HN 1.187 nan 8.310 nan 0.000 0.550 144 A N 0.987 123.726 122.820 -0.135 0.000 2.422 144 A HA 0.704 5.024 4.320 -0.000 0.000 0.302 144 A C -1.244 176.212 177.584 -0.214 0.000 1.041 144 A CA -0.570 51.368 52.037 -0.165 0.000 0.708 144 A CB 1.117 20.096 19.000 -0.035 0.000 1.257 144 A HN 0.542 nan 8.150 nan 0.000 0.414 145 V N 3.230 122.947 119.914 -0.329 0.000 2.417 145 V HA 0.512 4.631 4.120 -0.000 0.000 0.291 145 V C -0.586 175.526 176.094 0.030 0.000 1.024 145 V CA -0.146 62.042 62.300 -0.187 0.000 0.861 145 V CB 1.196 32.840 31.823 -0.298 0.000 0.985 145 V HN 0.707 nan 8.190 nan 0.000 0.436 146 I N 3.596 124.258 120.570 0.153 0.000 2.447 146 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 146 I C -0.052 176.248 176.117 0.306 0.000 1.023 146 I CA -0.032 61.409 61.300 0.235 0.000 1.083 146 I CB 2.151 40.332 38.000 0.302 0.000 1.245 146 I HN 0.488 nan 8.210 nan 0.000 0.434 147 S N 2.889 118.749 115.700 0.267 0.000 2.537 147 S HA 0.487 4.957 4.470 -0.000 0.000 0.301 147 S C -0.213 174.458 174.600 0.119 0.000 1.092 147 S CA -0.661 57.655 58.200 0.194 0.000 1.048 147 S CB 1.814 65.089 63.200 0.126 0.000 1.053 147 S HN 0.549 nan 8.310 nan 0.000 0.501 148 T N 2.901 117.567 114.554 0.186 0.000 2.729 148 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 148 T C 0.929 175.668 174.700 0.066 0.000 0.928 148 T CA -0.423 61.785 62.100 0.179 0.000 1.045 148 T CB 0.773 69.792 68.868 0.251 0.000 0.902 148 T HN 0.686 nan 8.240 nan 0.000 0.500 149 G N 1.709 110.530 108.800 0.034 0.000 2.882 149 G HA2 0.656 4.616 3.960 -0.000 0.000 0.164 149 G HA3 0.656 4.616 3.960 -0.000 0.000 0.164 149 G C -0.422 174.500 174.900 0.037 0.000 1.429 149 G CA -0.525 44.639 45.100 0.107 0.000 1.059 149 G HN 0.775 nan 8.290 nan 0.000 0.581 150 S N -2.378 113.347 115.700 0.041 0.000 2.558 150 S HA 0.167 4.637 4.470 -0.000 0.000 0.277 150 S C 0.836 175.398 174.600 -0.062 0.000 1.143 150 S CA -0.220 57.955 58.200 -0.043 0.000 0.865 150 S CB 1.121 64.262 63.200 -0.097 0.000 1.102 150 S HN 0.825 nan 8.310 nan 0.000 0.454 151 I N 3.668 124.246 120.570 0.015 0.000 2.229 151 I HA -0.214 3.956 4.170 -0.000 0.000 0.250 151 I C 2.150 178.214 176.117 -0.089 0.000 1.096 151 I CA 2.479 63.798 61.300 0.031 0.000 1.358 151 I CB -0.342 37.698 38.000 0.066 0.000 1.047 151 I HN 0.815 nan 8.210 nan 0.000 0.422 152 A N 0.338 123.116 122.820 -0.071 0.000 2.019 152 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 152 A C 2.269 179.709 177.584 -0.239 0.000 1.164 152 A CA 1.493 53.478 52.037 -0.087 0.000 0.644 152 A CB -1.368 17.654 19.000 0.036 0.000 0.805 152 A HN 0.567 nan 8.150 nan 0.000 0.449 153 G N -2.111 106.439 108.800 -0.415 0.000 2.598 153 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 153 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 153 G C 1.381 175.935 174.900 -0.577 0.000 1.131 153 G CA 0.887 45.582 45.100 -0.675 0.000 0.785 153 G HN 0.663 nan 8.290 nan 0.000 0.539 154 H N 0.180 119.063 119.070 -0.312 0.000 2.361 154 H HA 0.019 4.575 4.556 -0.000 0.000 0.308 154 H C 2.616 177.742 175.328 -0.337 0.000 1.053 154 H CA 1.824 57.647 56.048 -0.375 0.000 1.377 154 H CB -0.157 29.128 29.762 -0.795 0.000 1.434 154 H HN 0.441 nan 8.280 nan 0.000 0.548 155 T N -2.290 112.141 114.554 -0.205 0.000 3.023 155 T HA 0.438 4.788 4.350 -0.000 0.000 0.253 155 T C 0.929 175.594 174.700 -0.058 0.000 1.038 155 T CA 0.292 62.315 62.100 -0.128 0.000 0.962 155 T CB 0.932 69.724 68.868 -0.127 0.000 1.018 155 T HN 0.586 nan 8.240 nan 0.000 0.521 156 G N -0.053 108.705 108.800 -0.071 0.000 2.617 156 G HA2 0.370 4.330 3.960 -0.000 0.000 0.686 156 G HA3 0.370 4.330 3.960 -0.000 0.000 0.686 156 G C -0.086 174.819 174.900 0.009 0.000 1.214 156 G CA -0.644 44.436 45.100 -0.033 0.000 0.796 156 G HN 0.697 nan 8.290 nan 0.000 0.654 157 G N 0.003 108.827 108.800 0.039 0.000 2.544 157 G HA2 0.669 4.629 3.960 -0.000 0.000 0.242 157 G HA3 0.669 4.629 3.960 -0.000 0.000 0.242 157 G C 1.067 176.032 174.900 0.109 0.000 1.247 157 G CA 0.785 45.957 45.100 0.121 0.000 0.840 157 G HN 1.678 nan 8.290 nan 0.000 0.578 158 G N 0.474 109.355 108.800 0.135 0.000 2.516 158 G HA2 0.517 4.477 3.960 -0.000 0.000 0.276 158 G HA3 0.517 4.477 3.960 -0.000 0.000 0.276 158 G C -2.087 172.862 174.900 0.080 0.000 1.390 158 G CA -0.808 44.352 45.100 0.101 0.000 1.050 158 G HN 0.605 nan 8.290 nan 0.000 0.519 159 P HA 0.125 nan 4.420 nan 0.000 0.262 159 P C 0.762 178.083 177.300 0.036 0.000 1.199 159 P CA 1.287 64.412 63.100 0.041 0.000 0.763 159 P CB 0.603 32.321 31.700 0.030 0.000 0.790 160 G N 3.140 111.961 108.800 0.036 0.000 2.168 160 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 160 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 160 G C 0.628 175.591 174.900 0.106 0.000 0.977 160 G CA 0.215 45.334 45.100 0.032 0.000 0.659 160 G HN 0.832 nan 8.290 nan 0.000 0.533 161 A N 0.014 122.906 122.820 0.121 0.000 2.594 161 A HA 0.703 5.023 4.320 -0.000 0.000 0.287 161 A C 2.046 179.747 177.584 0.196 0.000 1.227 161 A CA 1.129 53.273 52.037 0.178 0.000 0.952 161 A CB -0.167 18.927 19.000 0.157 0.000 1.161 161 A HN 1.382 nan 8.150 nan 0.000 0.524 162 G N 0.614 109.506 108.800 0.154 0.000 2.440 162 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 162 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 162 G C 1.368 176.327 174.900 0.097 0.000 1.154 162 G CA 1.281 46.449 45.100 0.114 0.000 0.767 162 G HN 0.461 nan 8.290 nan 0.000 0.552 163 L N -1.105 120.193 121.223 0.124 0.000 2.109 163 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 163 L C 2.575 179.445 176.870 0.000 0.000 1.086 163 L CA 1.022 55.886 54.840 0.039 0.000 0.760 163 L CB -0.502 41.552 42.059 -0.008 0.000 0.910 163 L HN 0.316 nan 8.230 nan 0.000 0.437 164 Y N 1.128 121.406 120.300 -0.036 0.000 2.114 164 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 164 Y C 2.365 178.242 175.900 -0.039 0.000 1.143 164 Y CA 1.580 59.659 58.100 -0.035 0.000 1.135 164 Y CB -0.692 37.782 38.460 0.023 0.000 0.980 164 Y HN 0.039 nan 8.280 nan 0.000 0.499 165 G N 0.019 108.757 108.800 -0.103 0.000 2.446 165 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 165 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 165 G C 1.784 176.519 174.900 -0.274 0.000 1.168 165 G CA 1.175 46.145 45.100 -0.216 0.000 0.771 165 G HN 0.637 nan 8.290 nan 0.000 0.551 166 A N 0.875 123.598 122.820 -0.162 0.000 1.968 166 A HA 0.403 4.723 4.320 -0.000 0.000 0.217 166 A C 2.768 180.260 177.584 -0.152 0.000 1.169 166 A CA 1.898 53.855 52.037 -0.133 0.000 0.638 166 A CB -0.582 18.388 19.000 -0.050 0.000 0.812 166 A HN 0.747 nan 8.150 nan 0.000 0.446 167 A N 0.011 122.705 122.820 -0.211 0.000 1.933 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 167 A C 2.067 179.502 177.584 -0.248 0.000 1.175 167 A CA 1.698 53.598 52.037 -0.229 0.000 0.628 167 A CB -0.303 18.537 19.000 -0.267 0.000 0.814 167 A HN 0.334 nan 8.150 nan 0.000 0.444 168 K N -0.059 120.085 120.400 -0.426 0.000 2.097 168 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 168 K C 2.238 178.451 176.600 -0.645 0.000 1.050 168 K CA 1.218 57.207 56.287 -0.497 0.000 0.938 168 K CB -0.769 31.362 32.500 -0.615 0.000 0.718 168 K HN 0.450 nan 8.250 nan 0.000 0.442 169 A N 0.908 123.391 122.820 -0.562 0.000 1.902 169 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 169 A C 2.122 179.549 177.584 -0.260 0.000 1.181 169 A CA 1.196 52.936 52.037 -0.495 0.000 0.623 169 A CB -0.770 18.050 19.000 -0.300 0.000 0.818 169 A HN 0.299 nan 8.150 nan 0.000 0.443 170 F N 0.728 120.502 119.950 -0.292 0.000 2.095 170 F HA -0.221 4.306 4.527 0.000 0.000 0.298 170 F C 2.021 177.679 175.800 -0.238 0.000 1.104 170 F CA 1.960 59.826 58.000 -0.223 0.000 1.232 170 F CB -0.161 38.725 39.000 -0.190 0.000 0.987 170 F HN 0.159 nan 8.300 nan 0.000 0.475 171 L N -0.606 120.653 121.223 0.059 0.000 2.012 171 L HA -0.303 4.037 4.340 -0.000 0.000 0.210 171 L C 2.500 179.275 176.870 -0.159 0.000 1.073 171 L CA 1.917 56.727 54.840 -0.050 0.000 0.748 171 L CB -1.421 40.609 42.059 -0.049 0.000 0.891 171 L HN 0.299 nan 8.230 nan 0.000 0.431 172 H N -0.770 118.119 119.070 -0.302 0.000 2.390 172 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 172 H C 2.181 177.348 175.328 -0.267 0.000 1.106 172 H CA 1.363 57.228 56.048 -0.305 0.000 1.297 172 H CB 0.045 29.628 29.762 -0.297 0.000 1.375 172 H HN 0.417 nan 8.280 nan 0.000 0.509 173 N N 0.851 119.444 118.700 -0.179 0.000 2.207 173 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 173 N C 2.101 177.378 175.510 -0.389 0.000 1.020 173 N CA 0.670 53.562 53.050 -0.264 0.000 0.858 173 N CB -0.082 38.213 38.487 -0.320 0.000 0.991 173 N HN 0.140 nan 8.380 nan 0.000 0.427 174 V N 1.752 121.323 119.914 -0.571 0.000 2.490 174 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 174 V C 2.064 177.556 176.094 -1.003 0.000 1.061 174 V CA 1.565 63.363 62.300 -0.838 0.000 1.064 174 V CB -0.778 30.473 31.823 -0.953 0.000 0.670 174 V HN 0.406 nan 8.190 nan 0.000 0.461 175 H N -0.090 118.497 119.070 -0.804 0.000 2.426 175 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 175 H C 2.356 177.479 175.328 -0.343 0.000 1.107 175 H CA 1.869 57.616 56.048 -0.501 0.000 1.298 175 H CB 0.214 29.859 29.762 -0.195 0.000 1.377 175 H HN 0.483 nan 8.280 nan 0.000 0.519 176 K N 0.473 120.763 120.400 -0.182 0.000 2.026 176 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 176 K C 2.030 178.558 176.600 -0.120 0.000 1.048 176 K CA 1.536 57.747 56.287 -0.127 0.000 0.929 176 K CB -0.205 32.228 32.500 -0.111 0.000 0.713 176 K HN 0.239 nan 8.250 nan 0.000 0.439 177 N N 0.186 118.794 118.700 -0.154 0.000 2.120 177 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 177 N C 1.532 177.147 175.510 0.176 0.000 1.024 177 N CA 1.282 54.349 53.050 0.029 0.000 0.852 177 N CB -0.017 38.449 38.487 -0.036 0.000 1.003 177 N HN 0.211 nan 8.380 nan 0.000 0.424 178 W N 0.455 121.621 121.300 -0.224 0.000 2.358 178 W HA -0.014 4.646 4.660 -0.000 0.000 0.303 178 W C 2.238 178.466 176.519 -0.484 0.000 1.208 178 W CA 0.261 57.316 57.345 -0.483 0.000 1.274 178 W CB -1.197 27.530 29.460 -1.222 0.000 1.138 178 W HN -0.015 nan 8.180 nan 0.000 0.515 179 V N 0.629 120.433 119.914 -0.184 0.000 2.295 179 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 179 V C 2.037 178.105 176.094 -0.044 0.000 1.049 179 V CA 2.279 64.574 62.300 -0.008 0.000 1.024 179 V CB -0.859 30.970 31.823 0.009 0.000 0.648 179 V HN -0.028 nan 8.190 nan 0.000 0.447 180 D N -0.476 119.842 120.400 -0.137 0.000 2.144 180 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 180 D C 1.622 177.550 176.300 -0.621 0.000 0.984 180 D CA 1.610 55.356 54.000 -0.424 0.000 0.834 180 D CB -0.106 40.329 40.800 -0.608 0.000 0.955 180 D HN 0.560 nan 8.370 nan 0.000 0.465 181 F N -1.525 118.354 119.950 -0.119 0.000 2.706 181 F HA 0.187 4.714 4.527 -0.000 0.000 0.313 181 F C 1.612 177.120 175.800 -0.488 0.000 1.096 181 F CA -0.063 57.769 58.000 -0.280 0.000 1.219 181 F CB 0.481 39.279 39.000 -0.336 0.000 1.051 181 F HN 0.026 nan 8.300 nan 0.000 0.568 182 H N -1.744 117.424 119.070 0.163 0.000 2.923 182 H HA 0.215 4.771 4.556 0.000 0.000 0.268 182 H C 1.628 177.082 175.328 0.210 0.000 1.148 182 H CA 0.352 56.509 56.048 0.181 0.000 1.146 182 H CB 0.151 30.038 29.762 0.208 0.000 1.607 182 H HN 0.032 nan 8.280 nan 0.000 0.566 183 T N 1.529 116.214 114.554 0.218 0.000 2.788 183 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 183 T C 2.097 176.859 174.700 0.103 0.000 1.044 183 T CA 1.618 63.810 62.100 0.155 0.000 1.139 183 T CB 0.058 68.971 68.868 0.075 0.000 0.867 183 T HN 0.581 nan 8.240 nan 0.000 0.454 184 K N 1.154 121.597 120.400 0.072 0.000 2.360 184 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 184 K C 0.997 177.639 176.600 0.070 0.000 1.046 184 K CA 1.474 57.793 56.287 0.054 0.000 0.945 184 K CB -0.026 32.491 32.500 0.028 0.000 0.750 184 K HN 0.187 nan 8.250 nan 0.000 0.464 185 D N 0.633 121.100 120.400 0.111 0.000 2.340 185 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 185 D C 0.816 177.149 176.300 0.055 0.000 1.039 185 D CA 0.902 54.960 54.000 0.097 0.000 0.866 185 D CB 0.625 41.517 40.800 0.153 0.000 0.913 185 D HN 0.536 nan 8.370 nan 0.000 0.523 186 G N 0.536 109.369 108.800 0.054 0.000 2.137 186 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 186 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 186 G C 0.150 175.043 174.900 -0.012 0.000 1.002 186 G CA 0.126 45.240 45.100 0.023 0.000 0.702 186 G HN 0.268 nan 8.290 nan 0.000 0.515 187 V N 0.583 120.486 119.914 -0.018 0.000 2.495 187 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 187 V C 0.620 176.589 176.094 -0.209 0.000 1.031 187 V CA -0.932 61.253 62.300 -0.192 0.000 0.871 187 V CB 1.629 33.246 31.823 -0.342 0.000 0.988 187 V HN 0.375 nan 8.190 nan 0.000 0.432 188 R N 3.584 123.924 120.500 -0.266 0.000 2.368 188 R HA 0.652 4.992 4.340 -0.000 0.000 0.302 188 R C -1.477 174.607 176.300 -0.362 0.000 1.002 188 R CA -0.306 55.704 56.100 -0.150 0.000 0.929 188 R CB 1.496 31.769 30.300 -0.045 0.000 1.073 188 R HN 0.555 nan 8.270 nan 0.000 0.464 189 F N 1.560 121.473 119.950 -0.061 0.000 2.493 189 F HA 0.449 4.976 4.527 0.000 0.000 0.329 189 F C 0.306 176.071 175.800 -0.058 0.000 1.126 189 F CA -0.736 57.195 58.000 -0.115 0.000 0.937 189 F CB 1.608 40.443 39.000 -0.275 0.000 1.146 189 F HN 0.336 nan 8.300 nan 0.000 0.442 190 N N 2.910 121.654 118.700 0.075 0.000 2.525 190 N HA 0.614 5.354 4.740 -0.000 0.000 0.270 190 N C -1.531 173.821 175.510 -0.264 0.000 1.321 190 N CA -0.587 52.282 53.050 -0.302 0.000 0.797 190 N CB 3.011 40.786 38.487 -1.188 0.000 1.529 190 N HN 0.426 nan 8.380 nan 0.000 0.491 191 I N 0.977 121.279 120.570 -0.445 0.000 2.545 191 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 191 I C -0.604 175.376 176.117 -0.229 0.000 1.040 191 I CA -0.906 60.198 61.300 -0.326 0.000 1.068 191 I CB 2.486 40.230 38.000 -0.426 0.000 1.251 191 I HN 0.031 nan 8.210 nan 0.000 0.424 192 V N 4.380 124.176 119.914 -0.196 0.000 2.394 192 V HA 0.293 4.413 4.120 -0.000 0.000 0.282 192 V C 0.114 176.152 176.094 -0.094 0.000 1.031 192 V CA -0.312 61.877 62.300 -0.185 0.000 0.881 192 V CB 1.592 33.012 31.823 -0.672 0.000 0.982 192 V HN 0.737 nan 8.190 nan 0.000 0.451 193 S N 7.431 123.106 115.700 -0.042 0.000 2.516 193 S HA 0.504 4.974 4.470 -0.000 0.000 0.268 193 S C -2.554 172.071 174.600 0.041 0.000 1.251 193 S CA -1.473 56.725 58.200 -0.002 0.000 1.153 193 S CB 0.787 63.971 63.200 -0.026 0.000 1.009 193 S HN 0.524 nan 8.310 nan 0.000 0.479 194 P HA 0.246 nan 4.420 nan 0.000 0.271 194 P C 0.760 178.077 177.300 0.027 0.000 1.218 194 P CA -0.132 62.991 63.100 0.040 0.000 0.780 194 P CB 0.723 32.440 31.700 0.029 0.000 0.901 195 G N 1.523 110.338 108.800 0.025 0.000 2.908 195 G HA2 0.125 4.085 3.960 -0.000 0.000 0.188 195 G HA3 0.125 4.085 3.960 -0.000 0.000 0.188 195 G C -0.597 174.278 174.900 -0.041 0.000 1.903 195 G CA 0.139 45.246 45.100 0.012 0.000 0.883 195 G HN 0.470 nan 8.290 nan 0.000 0.515 196 T N 0.770 115.232 114.554 -0.153 0.000 2.788 196 T HA 0.571 4.921 4.350 -0.000 0.000 0.296 196 T C -0.782 173.719 174.700 -0.332 0.000 1.009 196 T CA -0.249 61.612 62.100 -0.398 0.000 0.949 196 T CB 1.680 70.024 68.868 -0.874 0.000 0.946 196 T HN 0.202 nan 8.240 nan 0.000 0.453 197 V N 2.356 122.243 119.914 -0.045 0.000 2.604 197 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 197 V C -0.033 176.266 176.094 0.341 0.000 1.043 197 V CA -1.057 61.322 62.300 0.132 0.000 0.888 197 V CB 2.100 33.984 31.823 0.102 0.000 0.995 197 V HN 0.739 nan 8.190 nan 0.000 0.429 198 D N 3.773 124.394 120.400 0.369 0.000 2.545 198 D HA 0.284 4.924 4.640 -0.000 0.000 0.227 198 D C 0.452 176.909 176.300 0.261 0.000 1.150 198 D CA 0.351 54.583 54.000 0.387 0.000 1.046 198 D CB 0.059 41.024 40.800 0.275 0.000 1.098 198 D HN 0.880 nan 8.370 nan 0.000 0.502 199 T N -2.161 112.566 114.554 0.288 0.000 2.693 199 T HA 0.618 4.968 4.350 -0.000 0.000 0.278 199 T C 1.395 176.219 174.700 0.207 0.000 0.994 199 T CA -0.246 61.978 62.100 0.206 0.000 1.033 199 T CB 0.973 69.946 68.868 0.174 0.000 1.342 199 T HN -0.082 nan 8.240 nan 0.000 0.538 200 A N -0.291 122.620 122.820 0.151 0.000 2.076 200 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 200 A C 1.874 179.516 177.584 0.096 0.000 1.160 200 A CA 1.352 53.454 52.037 0.109 0.000 0.653 200 A CB -1.410 17.634 19.000 0.073 0.000 0.801 200 A HN 0.793 nan 8.150 nan 0.000 0.455 201 F N -0.079 119.838 119.950 -0.055 0.000 2.154 201 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 201 F C 2.038 177.659 175.800 -0.298 0.000 1.087 201 F CA 2.160 60.031 58.000 -0.215 0.000 1.274 201 F CB 0.071 38.893 39.000 -0.296 0.000 1.009 201 F HN 0.399 nan 8.300 nan 0.000 0.485 202 H N -1.135 118.094 119.070 0.264 0.000 2.592 202 H HA 0.414 4.970 4.556 -0.000 0.000 0.279 202 H C 1.916 177.337 175.328 0.154 0.000 1.089 202 H CA 0.573 56.756 56.048 0.224 0.000 1.150 202 H CB -0.054 29.950 29.762 0.403 0.000 1.575 202 H HN 0.309 nan 8.280 nan 0.000 0.547 203 A N 1.196 124.118 122.820 0.170 0.000 2.070 203 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 203 A C 1.917 179.544 177.584 0.071 0.000 1.159 203 A CA 1.545 53.647 52.037 0.109 0.000 0.656 203 A CB -0.109 18.932 19.000 0.069 0.000 0.800 203 A HN 0.397 nan 8.150 nan 0.000 0.453 204 D N -0.394 120.040 120.400 0.056 0.000 2.340 204 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 204 D C 0.221 176.554 176.300 0.055 0.000 1.039 204 D CA 0.234 54.253 54.000 0.032 0.000 0.866 204 D CB -0.154 40.643 40.800 -0.006 0.000 0.913 204 D HN 0.283 nan 8.370 nan 0.000 0.523 205 K N 1.507 121.969 120.400 0.103 0.000 2.276 205 K HA 0.190 4.510 4.320 -0.000 0.000 0.285 205 K C 0.445 177.079 176.600 0.057 0.000 1.062 205 K CA -0.302 56.049 56.287 0.107 0.000 0.918 205 K CB 1.184 33.801 32.500 0.196 0.000 1.055 205 K HN 0.141 nan 8.250 nan 0.000 0.477 206 T N -0.272 114.304 114.554 0.037 0.000 2.802 206 T HA -0.054 4.296 4.350 -0.000 0.000 0.305 206 T C 1.277 175.973 174.700 -0.005 0.000 1.053 206 T CA -0.500 61.607 62.100 0.012 0.000 1.058 206 T CB 0.985 69.860 68.868 0.011 0.000 0.988 206 T HN 0.498 nan 8.240 nan 0.000 0.539 207 Q N 0.837 120.622 119.800 -0.025 0.000 2.124 207 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 207 Q C 1.954 177.933 176.000 -0.034 0.000 0.977 207 Q CA 2.316 58.089 55.803 -0.051 0.000 0.850 207 Q CB -0.474 28.236 28.738 -0.047 0.000 0.901 207 Q HN 0.903 nan 8.270 nan 0.000 0.429 208 D N -1.396 118.998 120.400 -0.010 0.000 2.178 208 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 208 D C 1.685 177.997 176.300 0.021 0.000 0.974 208 D CA 1.076 55.078 54.000 0.003 0.000 0.841 208 D CB -0.394 40.410 40.800 0.007 0.000 0.953 208 D HN 0.236 nan 8.370 nan 0.000 0.478 209 V N 1.056 120.989 119.914 0.031 0.000 2.453 209 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 209 V C 2.752 178.904 176.094 0.098 0.000 1.048 209 V CA 1.520 63.857 62.300 0.062 0.000 1.049 209 V CB -0.530 31.335 31.823 0.070 0.000 0.672 209 V HN 0.111 nan 8.190 nan 0.000 0.457 210 R N 1.174 121.715 120.500 0.067 0.000 2.081 210 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 210 R C 2.029 178.382 176.300 0.088 0.000 1.131 210 R CA 1.910 58.045 56.100 0.058 0.000 0.960 210 R CB -0.543 29.569 30.300 -0.312 0.000 0.856 210 R HN 0.794 nan 8.270 nan 0.000 0.436 211 D N -0.176 120.233 120.400 0.016 0.000 2.269 211 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 211 D C 1.809 178.148 176.300 0.065 0.000 0.963 211 D CA 0.666 54.685 54.000 0.032 0.000 0.864 211 D CB -0.165 40.634 40.800 -0.001 0.000 0.936 211 D HN 0.074 nan 8.370 nan 0.000 0.505 212 R N 0.210 120.752 120.500 0.070 0.000 2.073 212 R HA 0.056 4.396 4.340 -0.000 0.000 0.229 212 R C 2.169 178.519 176.300 0.083 0.000 1.120 212 R CA 0.895 57.034 56.100 0.066 0.000 0.967 212 R CB -0.210 30.124 30.300 0.057 0.000 0.862 212 R HN 0.209 nan 8.270 nan 0.000 0.436 213 I N 0.221 120.863 120.570 0.120 0.000 2.226 213 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 213 I C 2.121 178.309 176.117 0.118 0.000 1.100 213 I CA 1.227 62.593 61.300 0.111 0.000 1.374 213 I CB -0.206 37.860 38.000 0.111 0.000 1.057 213 I HN 0.135 nan 8.210 nan 0.000 0.413 214 S N 0.604 116.415 115.700 0.185 0.000 2.419 214 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 214 S C 1.601 176.255 174.600 0.090 0.000 1.019 214 S CA 1.438 59.734 58.200 0.159 0.000 0.982 214 S CB -0.682 62.617 63.200 0.165 0.000 0.789 214 S HN 0.508 nan 8.310 nan 0.000 0.490 215 N N 0.668 119.412 118.700 0.073 0.000 2.289 215 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 215 N C 1.569 177.107 175.510 0.047 0.000 1.016 215 N CA 0.833 53.914 53.050 0.051 0.000 0.872 215 N CB -0.120 38.394 38.487 0.044 0.000 0.973 215 N HN 0.442 nan 8.380 nan 0.000 0.433 216 G N -0.076 108.755 108.800 0.051 0.000 3.141 216 G HA2 0.201 4.161 3.960 -0.000 0.000 0.218 216 G HA3 0.201 4.161 3.960 -0.000 0.000 0.218 216 G C 0.236 175.163 174.900 0.045 0.000 1.170 216 G CA -0.219 44.909 45.100 0.046 0.000 0.769 216 G HN 0.123 nan 8.290 nan 0.000 0.546 217 I N 0.811 121.409 120.570 0.048 0.000 2.328 217 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 217 I C -1.659 174.482 176.117 0.039 0.000 1.012 217 I CA -2.223 59.103 61.300 0.045 0.000 1.195 217 I CB 2.463 40.495 38.000 0.054 0.000 1.350 217 I HN -0.146 nan 8.210 nan 0.000 0.464 218 P HA -0.159 nan 4.420 nan 0.000 0.217 218 P C 1.545 178.860 177.300 0.024 0.000 1.151 218 P CA 1.633 64.746 63.100 0.021 0.000 0.849 218 P CB 0.156 31.861 31.700 0.010 0.000 0.787 219 M N -2.652 116.966 119.600 0.030 0.000 2.619 219 M HA 0.117 4.597 4.480 -0.000 0.000 0.251 219 M C 1.118 177.445 176.300 0.045 0.000 1.106 219 M CA 1.026 56.346 55.300 0.034 0.000 1.086 219 M CB -0.630 31.992 32.600 0.036 0.000 1.465 219 M HN 0.059 nan 8.290 nan 0.000 0.506 220 G N 2.830 111.662 108.800 0.053 0.000 2.179 220 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 220 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 220 G C 0.022 174.972 174.900 0.083 0.000 1.010 220 G CA 0.777 45.913 45.100 0.060 0.000 0.736 220 G HN 0.612 nan 8.290 nan 0.000 0.513 221 R N -2.436 118.135 120.500 0.119 0.000 2.690 221 R HA 0.676 5.016 4.340 -0.000 0.000 0.269 221 R C -0.652 175.820 176.300 0.287 0.000 1.037 221 R CA -1.319 54.886 56.100 0.174 0.000 0.877 221 R CB 0.459 30.824 30.300 0.108 0.000 1.255 221 R HN 0.034 nan 8.270 nan 0.000 0.467 222 F N 0.886 120.841 119.950 0.008 0.000 2.545 222 F HA 0.363 4.890 4.527 0.000 0.000 0.348 222 F C 1.558 177.376 175.800 0.030 0.000 1.163 222 F CA 0.854 58.861 58.000 0.012 0.000 1.331 222 F CB 0.601 39.608 39.000 0.010 0.000 1.138 222 F HN 0.759 nan 8.300 nan 0.000 0.602 223 G N 0.549 109.454 108.800 0.176 0.000 2.599 223 G HA2 0.481 4.441 3.960 -0.000 0.000 0.264 223 G HA3 0.481 4.441 3.960 -0.000 0.000 0.264 223 G C -0.451 174.544 174.900 0.159 0.000 1.200 223 G CA -0.437 44.742 45.100 0.133 0.000 0.896 223 G HN 0.757 nan 8.290 nan 0.000 0.536 224 T N -2.556 112.072 114.554 0.124 0.000 2.943 224 T HA 0.549 4.899 4.350 -0.000 0.000 0.284 224 T C 1.569 176.338 174.700 0.115 0.000 1.015 224 T CA 0.250 62.422 62.100 0.120 0.000 1.042 224 T CB 1.690 70.615 68.868 0.094 0.000 1.055 224 T HN 0.858 nan 8.240 nan 0.000 0.500 225 A N 0.925 123.813 122.820 0.113 0.000 1.940 225 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 225 A C 2.077 179.726 177.584 0.109 0.000 1.176 225 A CA 1.808 53.911 52.037 0.109 0.000 0.631 225 A CB -1.067 17.990 19.000 0.095 0.000 0.814 225 A HN 0.912 nan 8.150 nan 0.000 0.446 226 E N 0.095 120.351 120.200 0.093 0.000 2.153 226 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 226 E C 1.778 178.434 176.600 0.092 0.000 0.988 226 E CA 1.304 57.756 56.400 0.087 0.000 0.811 226 E CB -0.233 29.509 29.700 0.069 0.000 0.746 226 E HN 0.769 nan 8.360 nan 0.000 0.466 227 E N -0.501 119.754 120.200 0.091 0.000 2.418 227 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 227 E C 1.348 178.008 176.600 0.101 0.000 1.026 227 E CA 0.504 56.953 56.400 0.082 0.000 0.862 227 E CB 0.096 29.839 29.700 0.071 0.000 0.799 227 E HN 0.242 nan 8.360 nan 0.000 0.518 228 M N -0.477 119.211 119.600 0.147 0.000 2.435 228 M HA 0.103 4.582 4.480 -0.000 0.000 0.265 228 M C 2.271 178.770 176.300 0.332 0.000 1.104 228 M CA 0.564 55.999 55.300 0.224 0.000 1.140 228 M CB -0.534 32.244 32.600 0.296 0.000 1.372 228 M HN 0.073 nan 8.290 nan 0.000 0.456 229 A N 1.467 124.446 122.820 0.265 0.000 1.873 229 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 229 A C -0.289 177.440 177.584 0.241 0.000 1.186 229 A CA 1.244 53.454 52.037 0.289 0.000 0.616 229 A CB -1.917 17.171 19.000 0.147 0.000 0.823 229 A HN 0.285 nan 8.150 nan 0.000 0.442 230 P HA -0.143 nan 4.420 nan 0.000 0.216 230 P C 1.673 179.017 177.300 0.073 0.000 1.150 230 P CA 1.874 65.043 63.100 0.117 0.000 0.837 230 P CB -0.103 31.659 31.700 0.103 0.000 0.786 231 A N -1.442 121.390 122.820 0.020 0.000 1.940 231 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 231 A C 1.941 179.482 177.584 -0.070 0.000 1.176 231 A CA 1.463 53.416 52.037 -0.139 0.000 0.631 231 A CB -1.800 17.072 19.000 -0.212 0.000 0.814 231 A HN 0.089 nan 8.150 nan 0.000 0.446 232 F N -0.544 119.468 119.950 0.103 0.000 2.102 232 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 232 F C 2.033 177.883 175.800 0.084 0.000 1.105 232 F CA 1.337 59.467 58.000 0.217 0.000 1.239 232 F CB -0.535 38.640 39.000 0.292 0.000 0.991 232 F HN 0.105 nan 8.300 nan 0.000 0.474 233 L N -1.170 120.003 121.223 -0.083 0.000 2.046 233 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 233 L C 2.216 178.632 176.870 -0.756 0.000 1.077 233 L CA 1.459 55.956 54.840 -0.572 0.000 0.747 233 L CB -1.144 40.509 42.059 -0.676 0.000 0.896 233 L HN 0.098 nan 8.230 nan 0.000 0.432 234 F N -0.444 119.039 119.950 -0.778 0.000 2.069 234 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 234 F C 2.214 177.788 175.800 -0.377 0.000 1.113 234 F CA 1.585 59.160 58.000 -0.708 0.000 1.214 234 F CB -0.353 38.380 39.000 -0.446 0.000 0.978 234 F HN -0.017 nan 8.300 nan 0.000 0.474 235 F N 0.470 120.373 119.950 -0.079 0.000 2.293 235 F HA -0.003 4.524 4.527 0.000 0.000 0.300 235 F C 2.478 178.218 175.800 -0.099 0.000 1.086 235 F CA 0.803 58.749 58.000 -0.090 0.000 1.375 235 F CB -1.482 37.542 39.000 0.040 0.000 1.045 235 F HN 0.093 nan 8.300 nan 0.000 0.516 236 A N -1.298 121.595 122.820 0.122 0.000 2.016 236 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 236 A C 1.516 179.113 177.584 0.021 0.000 1.162 236 A CA 0.743 52.861 52.037 0.135 0.000 0.662 236 A CB -0.632 18.588 19.000 0.366 0.000 0.812 236 A HN 0.167 nan 8.150 nan 0.000 0.450 237 S N -0.810 114.799 115.700 -0.151 0.000 2.422 237 S HA 0.213 4.683 4.470 -0.000 0.000 0.283 237 S C 0.946 175.505 174.600 -0.068 0.000 1.163 237 S CA -0.206 57.923 58.200 -0.118 0.000 1.054 237 S CB 0.118 63.173 63.200 -0.242 0.000 0.967 237 S HN 0.565 nan 8.310 nan 0.000 0.499 238 H N 5.108 124.151 119.070 -0.045 0.000 2.387 238 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 238 H C 1.498 176.814 175.328 -0.020 0.000 1.099 238 H CA 2.366 58.397 56.048 -0.027 0.000 1.315 238 H CB -0.051 29.710 29.762 -0.001 0.000 1.380 238 H HN 0.696 nan 8.280 nan 0.000 0.513 239 L N -0.594 120.639 121.223 0.016 0.000 2.093 239 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 239 L C 2.718 179.551 176.870 -0.063 0.000 1.085 239 L CA 1.007 55.842 54.840 -0.009 0.000 0.755 239 L CB -0.502 41.610 42.059 0.088 0.000 0.904 239 L HN 0.453 nan 8.230 nan 0.000 0.435 240 A N -0.715 122.048 122.820 -0.094 0.000 1.935 240 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 240 A C 1.905 179.222 177.584 -0.445 0.000 1.178 240 A CA 1.343 53.265 52.037 -0.191 0.000 0.640 240 A CB -0.104 18.765 19.000 -0.219 0.000 0.825 240 A HN 0.446 nan 8.150 nan 0.000 0.447 241 S N -1.958 113.464 115.700 -0.463 0.000 3.021 241 S HA 0.357 4.827 4.470 -0.000 0.000 0.252 241 S C 1.348 175.853 174.600 -0.158 0.000 0.996 241 S CA 0.576 58.557 58.200 -0.365 0.000 1.084 241 S CB -0.099 62.794 63.200 -0.512 0.000 1.021 241 S HN 0.563 nan 8.310 nan 0.000 0.566 242 G N 0.974 109.630 108.800 -0.239 0.000 2.462 242 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 242 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 242 G C 0.767 175.669 174.900 0.003 0.000 1.121 242 G CA 0.832 45.757 45.100 -0.293 0.000 0.758 242 G HN 0.620 nan 8.290 nan 0.000 0.559 243 Y N 0.556 120.805 120.300 -0.085 0.000 2.555 243 Y HA 0.482 5.032 4.550 -0.000 0.000 0.259 243 Y C 0.422 176.338 175.900 0.027 0.000 1.179 243 Y CA -1.605 56.486 58.100 -0.015 0.000 1.230 243 Y CB 0.198 38.652 38.460 -0.010 0.000 1.146 243 Y HN -0.024 nan 8.280 nan 0.000 0.526 244 I N 0.904 121.489 120.570 0.025 0.000 2.330 244 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 244 I C -0.044 176.085 176.117 0.020 0.000 1.001 244 I CA -0.345 60.981 61.300 0.044 0.000 1.193 244 I CB 1.480 39.607 38.000 0.211 0.000 1.345 244 I HN -0.077 nan 8.210 nan 0.000 0.461 245 T N 3.449 117.985 114.554 -0.029 0.000 2.932 245 T HA 0.558 4.908 4.350 -0.000 0.000 0.318 245 T C 0.235 174.934 174.700 -0.002 0.000 1.265 245 T CA 0.300 62.398 62.100 -0.003 0.000 1.036 245 T CB 1.546 70.428 68.868 0.025 0.000 1.209 245 T HN 0.970 nan 8.240 nan 0.000 0.484 246 G N 2.812 111.634 108.800 0.037 0.000 2.149 246 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.235 246 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.235 246 G C -0.257 174.648 174.900 0.008 0.000 1.018 246 G CA 0.065 45.186 45.100 0.035 0.000 0.728 246 G HN 0.716 nan 8.290 nan 0.000 0.508 247 Q N -0.921 118.862 119.800 -0.027 0.000 2.297 247 Q HA 0.757 5.097 4.340 -0.000 0.000 0.268 247 Q C -0.185 175.771 176.000 -0.073 0.000 1.045 247 Q CA -0.856 54.946 55.803 -0.001 0.000 0.861 247 Q CB 2.528 31.314 28.738 0.080 0.000 1.344 247 Q HN 0.350 nan 8.270 nan 0.000 0.452 248 V N 2.268 122.204 119.914 0.038 0.000 2.444 248 V HA 0.355 4.475 4.120 -0.000 0.000 0.294 248 V C -0.981 175.213 176.094 0.166 0.000 1.022 248 V CA -0.778 61.482 62.300 -0.066 0.000 0.850 248 V CB 1.795 33.432 31.823 -0.310 0.000 0.992 248 V HN 0.552 nan 8.190 nan 0.000 0.426 249 L N 4.663 125.983 121.223 0.162 0.000 2.294 249 L HA 0.642 4.982 4.340 -0.000 0.000 0.283 249 L C -0.530 176.420 176.870 0.133 0.000 1.015 249 L CA 0.093 55.066 54.840 0.222 0.000 0.831 249 L CB 1.266 43.500 42.059 0.292 0.000 1.217 249 L HN 0.606 nan 8.230 nan 0.000 0.420 250 D N 5.585 126.084 120.400 0.166 0.000 2.264 250 D HA 0.445 5.085 4.640 -0.000 0.000 0.250 250 D C -0.417 175.937 176.300 0.090 0.000 1.113 250 D CA 0.457 54.543 54.000 0.143 0.000 0.871 250 D CB 1.214 42.153 40.800 0.230 0.000 1.167 250 D HN 0.430 nan 8.370 nan 0.000 0.447 251 I N 3.073 123.684 120.570 0.068 0.000 2.464 251 I HA 0.251 4.420 4.170 -0.000 0.000 0.277 251 I C -0.190 175.958 176.117 0.051 0.000 1.040 251 I CA -0.467 60.860 61.300 0.045 0.000 1.153 251 I CB 0.560 38.581 38.000 0.035 0.000 1.274 251 I HN 0.382 nan 8.210 nan 0.000 0.469 252 N N 3.320 122.049 118.700 0.049 0.000 2.127 252 N HA 0.087 4.827 4.740 -0.000 0.000 0.229 252 N C 0.685 176.217 175.510 0.037 0.000 1.374 252 N CA 0.134 53.212 53.050 0.045 0.000 0.763 252 N CB 0.411 38.943 38.487 0.075 0.000 1.269 252 N HN 0.593 nan 8.380 nan 0.000 0.516 253 G N -0.052 108.767 108.800 0.032 0.000 2.233 253 G HA2 0.030 3.990 3.960 -0.000 0.000 0.270 253 G HA3 0.030 3.990 3.960 -0.000 0.000 0.270 253 G C 1.054 175.967 174.900 0.022 0.000 1.011 253 G CA 0.998 46.115 45.100 0.028 0.000 0.762 253 G HN 1.618 nan 8.290 nan 0.000 0.511 254 G N -1.401 107.411 108.800 0.020 0.000 2.175 254 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 254 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 254 G C 0.924 175.836 174.900 0.019 0.000 0.982 254 G CA 1.266 46.369 45.100 0.006 0.000 0.641 254 G HN 1.134 nan 8.290 nan 0.000 0.527 255 Q N -1.277 118.552 119.800 0.050 0.000 2.135 255 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 255 Q C 0.567 176.653 176.000 0.143 0.000 0.981 255 Q CA 1.338 57.187 55.803 0.077 0.000 0.856 255 Q CB 0.033 28.811 28.738 0.067 0.000 0.902 255 Q HN 0.745 nan 8.270 nan 0.000 0.425 256 Y N -0.153 120.156 120.300 0.016 0.000 2.421 256 Y HA 0.359 4.909 4.550 -0.000 0.000 0.339 256 Y C -1.494 174.404 175.900 -0.004 0.000 0.996 256 Y CA -1.124 56.981 58.100 0.009 0.000 1.046 256 Y CB 1.545 40.020 38.460 0.025 0.000 1.226 256 Y HN -0.276 nan 8.280 nan 0.000 0.445 257 K N 6.078 126.021 120.400 -0.763 0.000 2.299 257 K HA 0.224 4.544 4.320 -0.000 0.000 0.268 257 K C -0.723 175.523 176.600 -0.590 0.000 1.075 257 K CA -0.537 55.464 56.287 -0.477 0.000 0.936 257 K CB 0.626 32.938 32.500 -0.313 0.000 1.228 257 K HN 0.668 nan 8.250 nan 0.000 0.454 258 H N 0.000 118.844 119.070 -0.376 0.000 2.539 258 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 258 H CA 0.000 55.906 56.048 -0.238 0.000 1.023 258 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 258 H HN 0.000 nan 8.280 nan 0.000 0.496