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 2x9s_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 K N 1.552 121.972 120.400 0.033 0.000 2.250 2 K HA 0.106 4.426 4.320 -0.000 0.000 0.277 2 K C -0.187 176.441 176.600 0.048 0.000 1.091 2 K CA 0.301 56.609 56.287 0.035 0.000 1.046 2 K CB -0.522 31.997 32.500 0.032 0.000 0.982 2 K HN 0.668 nan 8.250 nan 0.000 0.429 3 E N 1.104 121.335 120.200 0.051 0.000 4.170 3 E HA 0.107 4.457 4.350 -0.000 0.000 0.199 3 E C -1.087 175.556 176.600 0.071 0.000 1.080 3 E CA -0.651 55.793 56.400 0.073 0.000 1.446 3 E CB 0.568 30.318 29.700 0.084 0.000 1.170 3 E HN 0.218 nan 8.360 nan 0.000 0.429 4 V N 1.425 121.366 119.914 0.045 0.000 2.266 4 V HA 0.538 4.658 4.120 -0.000 0.000 0.271 4 V C 0.803 176.894 176.094 -0.004 0.000 1.032 4 V CA -0.297 62.017 62.300 0.022 0.000 0.806 4 V CB 0.447 32.273 31.823 0.006 0.000 1.052 4 V HN 0.582 nan 8.190 nan 0.000 0.449 5 A N 4.928 127.732 122.820 -0.027 0.000 2.262 5 A HA 0.659 4.979 4.320 -0.000 0.000 0.275 5 A C 0.094 177.609 177.584 -0.114 0.000 1.402 5 A CA -0.076 51.893 52.037 -0.112 0.000 0.817 5 A CB 0.348 19.165 19.000 -0.307 0.000 1.271 5 A HN 0.693 nan 8.150 nan 0.000 0.520 6 V N -1.249 118.568 119.914 -0.161 0.000 2.623 6 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 6 V C -0.474 175.585 176.094 -0.059 0.000 1.054 6 V CA -0.530 61.718 62.300 -0.085 0.000 0.882 6 V CB 1.050 32.830 31.823 -0.072 0.000 1.002 6 V HN 0.774 nan 8.190 nan 0.000 0.424 7 Y N 2.837 123.048 120.300 -0.149 0.000 2.390 7 Y HA 0.403 4.953 4.550 -0.000 0.000 0.428 7 Y C 0.861 176.691 175.900 -0.117 0.000 1.338 7 Y CA 0.507 58.529 58.100 -0.129 0.000 1.977 7 Y CB 0.470 38.879 38.460 -0.086 0.000 1.730 7 Y HN 0.673 nan 8.280 nan 0.000 0.674 8 Q N 0.824 120.531 119.800 -0.155 0.000 4.272 8 Q HA 0.216 4.556 4.340 -0.000 0.000 0.119 8 Q C -1.136 174.764 176.000 -0.166 0.000 0.803 8 Q CA 0.086 55.800 55.803 -0.148 0.000 0.844 8 Q CB -1.215 27.419 28.738 -0.175 0.000 1.526 8 Q HN 0.633 nan 8.270 nan 0.000 0.459 9 I N 2.925 123.454 120.570 -0.068 0.000 3.738 9 I HA -0.317 3.853 4.170 -0.000 0.000 0.126 9 I C -1.423 174.642 176.117 -0.086 0.000 1.027 9 I CA 0.320 61.595 61.300 -0.041 0.000 2.739 9 I CB -0.177 37.802 38.000 -0.034 0.000 1.336 9 I HN 0.449 nan 8.210 nan 0.000 0.342 10 P HA -0.075 nan 4.420 nan 0.000 0.215 10 P C 0.581 177.857 177.300 -0.039 0.000 1.157 10 P CA 1.150 64.167 63.100 -0.138 0.000 0.863 10 P CB 0.346 31.933 31.700 -0.188 0.000 0.787 11 V N -1.706 118.206 119.914 -0.003 0.000 3.158 11 V HA 0.157 4.277 4.120 -0.000 0.000 0.315 11 V C 1.782 177.889 176.094 0.023 0.000 1.148 11 V CA -0.826 61.485 62.300 0.019 0.000 1.042 11 V CB 0.964 32.807 31.823 0.033 0.000 1.101 11 V HN -0.122 nan 8.190 nan 0.000 0.448 12 L N 1.055 122.291 121.223 0.022 0.000 2.125 12 L HA -0.256 4.084 4.340 -0.000 0.000 0.234 12 L C 1.685 178.567 176.870 0.020 0.000 1.110 12 L CA 2.023 56.873 54.840 0.017 0.000 0.832 12 L CB -0.827 41.241 42.059 0.016 0.000 0.922 12 L HN 1.005 nan 8.230 nan 0.000 0.449 13 S N -0.159 115.561 115.700 0.033 0.000 2.631 13 S HA -0.027 4.443 4.470 -0.000 0.000 0.311 13 S C -1.953 172.676 174.600 0.049 0.000 1.254 13 S CA -1.044 57.182 58.200 0.044 0.000 1.039 13 S CB -0.332 62.911 63.200 0.071 0.000 0.753 13 S HN 0.020 nan 8.310 nan 0.000 0.494 14 P HA 0.131 nan 4.420 nan 0.000 0.278 14 P C -0.331 177.016 177.300 0.079 0.000 1.270 14 P CA -0.394 62.724 63.100 0.030 0.000 0.800 14 P CB 0.219 31.925 31.700 0.011 0.000 1.142 15 S N 0.039 115.775 115.700 0.061 0.000 2.430 15 S HA 0.328 4.798 4.470 -0.000 0.000 0.282 15 S C 1.142 175.824 174.600 0.136 0.000 1.186 15 S CA -0.243 58.030 58.200 0.123 0.000 1.060 15 S CB -0.088 63.136 63.200 0.040 0.000 0.966 15 S HN 0.570 nan 8.310 nan 0.000 0.501 16 G N 2.193 111.143 108.800 0.249 0.000 2.572 16 G HA2 0.165 4.125 3.960 -0.000 0.000 0.144 16 G HA3 0.165 4.125 3.960 -0.000 0.000 0.144 16 G C 0.115 174.945 174.900 -0.117 0.000 1.747 16 G CA -0.211 44.768 45.100 -0.201 0.000 1.007 16 G HN 0.622 nan 8.290 nan 0.000 0.452 17 R N -0.818 119.531 120.500 -0.252 0.000 2.719 17 R HA 0.089 4.429 4.340 -0.000 0.000 0.175 17 R C 0.041 176.282 176.300 -0.097 0.000 1.355 17 R CA -0.451 55.592 56.100 -0.096 0.000 1.082 17 R CB 0.346 30.599 30.300 -0.078 0.000 1.468 17 R HN 0.570 nan 8.270 nan 0.000 0.682 18 R N 1.990 122.466 120.500 -0.041 0.000 2.905 18 R HA 0.005 4.345 4.340 -0.000 0.000 0.273 18 R C -0.585 175.719 176.300 0.007 0.000 1.033 18 R CA 0.858 56.963 56.100 0.007 0.000 1.182 18 R CB 0.616 30.976 30.300 0.100 0.000 1.097 18 R HN 0.489 nan 8.270 nan 0.000 0.504 19 E N 2.279 122.532 120.200 0.089 0.000 2.537 19 E HA 0.279 4.629 4.350 -0.000 0.000 0.301 19 E C -1.564 175.160 176.600 0.206 0.000 0.990 19 E CA -0.715 55.761 56.400 0.127 0.000 0.828 19 E CB 0.906 30.645 29.700 0.065 0.000 1.243 19 E HN 0.345 nan 8.360 nan 0.000 0.414 20 L N 1.525 122.923 121.223 0.291 0.000 2.309 20 L HA 0.766 5.106 4.340 -0.000 0.000 0.261 20 L C 1.063 178.036 176.870 0.172 0.000 1.021 20 L CA -0.806 54.178 54.840 0.239 0.000 0.823 20 L CB 1.746 43.973 42.059 0.280 0.000 1.366 20 L HN 0.944 nan 8.230 nan 0.000 0.423 21 A N 1.190 124.078 122.820 0.113 0.000 3.185 21 A HA -0.185 4.135 4.320 -0.000 0.000 0.544 21 A C 1.636 179.274 177.584 0.089 0.000 0.566 21 A CA 1.498 53.583 52.037 0.081 0.000 2.048 21 A CB -1.119 17.912 19.000 0.051 0.000 1.077 21 A HN 0.964 nan 8.150 nan 0.000 0.643 22 A N -1.281 121.580 122.820 0.068 0.000 2.292 22 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 22 A C 1.175 178.821 177.584 0.104 0.000 1.209 22 A CA 1.852 53.932 52.037 0.072 0.000 0.746 22 A CB -1.208 17.822 19.000 0.049 0.000 0.764 22 A HN 0.688 nan 8.150 nan 0.000 0.492 23 D N -0.802 119.678 120.400 0.133 0.000 2.310 23 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 23 D C 1.030 177.474 176.300 0.240 0.000 0.965 23 D CA 0.457 54.582 54.000 0.209 0.000 0.879 23 D CB 0.199 41.146 40.800 0.245 0.000 0.921 23 D HN 0.308 nan 8.370 nan 0.000 0.510 24 L N 0.239 121.569 121.223 0.180 0.000 2.902 24 L HA 0.264 4.604 4.340 -0.000 0.000 0.229 24 L C -1.729 175.210 176.870 0.114 0.000 1.324 24 L CA -1.627 53.302 54.840 0.148 0.000 1.230 24 L CB -0.241 41.891 42.059 0.121 0.000 2.134 24 L HN -0.189 nan 8.230 nan 0.000 0.567 25 P HA -0.039 nan 4.420 nan 0.000 0.271 25 P C 0.655 177.997 177.300 0.070 0.000 1.601 25 P CA 0.356 63.501 63.100 0.075 0.000 0.856 25 P CB -0.252 31.484 31.700 0.060 0.000 1.820 26 A N 1.183 124.050 122.820 0.078 0.000 1.900 26 A HA -0.232 4.088 4.320 -0.000 0.000 0.225 26 A C 0.855 178.473 177.584 0.057 0.000 1.414 26 A CA 1.700 53.777 52.037 0.067 0.000 0.702 26 A CB -0.671 18.370 19.000 0.070 0.000 0.845 26 A HN 0.457 nan 8.150 nan 0.000 0.478 27 E N -1.399 118.837 120.200 0.060 0.000 3.786 27 E HA 0.186 4.536 4.350 -0.000 0.000 0.367 27 E C -1.522 175.116 176.600 0.064 0.000 1.072 27 E CA -0.238 56.195 56.400 0.055 0.000 0.852 27 E CB 0.520 30.248 29.700 0.047 0.000 1.231 27 E HN 0.491 nan 8.360 nan 0.000 0.510 28 I N 0.865 121.474 120.570 0.065 0.000 2.365 28 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 28 I C -0.066 176.098 176.117 0.079 0.000 1.004 28 I CA -0.486 60.859 61.300 0.075 0.000 1.311 28 I CB 0.707 38.752 38.000 0.075 0.000 1.401 28 I HN 0.397 nan 8.210 nan 0.000 0.491 29 N N 8.025 126.781 118.700 0.093 0.000 2.816 29 N HA 0.405 5.145 4.740 -0.000 0.000 0.236 29 N C -2.062 173.532 175.510 0.140 0.000 1.076 29 N CA -2.236 50.881 53.050 0.111 0.000 0.902 29 N CB 1.326 39.882 38.487 0.114 0.000 1.149 29 N HN 0.240 nan 8.380 nan 0.000 0.506 30 P HA -0.210 nan 4.420 nan 0.000 0.217 30 P C 0.852 178.272 177.300 0.200 0.000 1.151 30 P CA 1.318 64.505 63.100 0.145 0.000 0.849 30 P CB 0.122 31.887 31.700 0.107 0.000 0.787 31 H N -0.671 118.474 119.070 0.125 0.000 2.321 31 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 31 H C 1.899 177.404 175.328 0.296 0.000 1.087 31 H CA 1.481 57.637 56.048 0.180 0.000 1.319 31 H CB -0.967 28.863 29.762 0.114 0.000 1.379 31 H HN -0.017 nan 8.280 nan 0.000 0.501 32 L N -0.709 120.633 121.223 0.198 0.000 2.046 32 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 32 L C 2.015 178.953 176.870 0.114 0.000 1.077 32 L CA 1.090 56.005 54.840 0.126 0.000 0.747 32 L CB -0.309 41.830 42.059 0.134 0.000 0.896 32 L HN 0.296 nan 8.230 nan 0.000 0.432 33 L N -0.707 120.606 121.223 0.149 0.000 2.079 33 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 33 L C 2.105 179.087 176.870 0.187 0.000 1.081 33 L CA 2.038 56.971 54.840 0.156 0.000 0.752 33 L CB -0.934 41.219 42.059 0.157 0.000 0.896 33 L HN 0.575 nan 8.230 nan 0.000 0.433 34 W N 0.645 121.943 121.300 -0.004 0.000 2.378 34 W HA -0.166 4.494 4.660 -0.000 0.000 0.313 34 W C 2.398 178.908 176.519 -0.016 0.000 1.197 34 W CA 1.746 59.083 57.345 -0.013 0.000 1.304 34 W CB -0.244 29.175 29.460 -0.068 0.000 1.148 34 W HN 0.159 nan 8.180 nan 0.000 0.494 35 E N -0.121 120.025 120.200 -0.089 0.000 2.130 35 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 35 E C 2.089 178.609 176.600 -0.133 0.000 0.998 35 E CA 2.016 58.245 56.400 -0.285 0.000 0.806 35 E CB -0.586 29.062 29.700 -0.086 0.000 0.738 35 E HN 0.237 nan 8.360 nan 0.000 0.459 36 V N 0.698 120.611 119.914 -0.002 0.000 2.379 36 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 36 V C 2.330 178.509 176.094 0.140 0.000 1.044 36 V CA 1.075 63.460 62.300 0.142 0.000 1.036 36 V CB -0.112 31.802 31.823 0.152 0.000 0.664 36 V HN 0.108 nan 8.190 nan 0.000 0.453 37 V N -0.154 119.770 119.914 0.016 0.000 2.343 37 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 37 V C 2.549 178.530 176.094 -0.189 0.000 1.051 37 V CA 2.246 64.530 62.300 -0.026 0.000 1.036 37 V CB -0.773 31.088 31.823 0.064 0.000 0.654 37 V HN 0.454 nan 8.190 nan 0.000 0.451 38 R N -1.212 119.078 120.500 -0.351 0.000 2.091 38 R HA -0.261 4.079 4.340 -0.000 0.000 0.238 38 R C 2.184 178.413 176.300 -0.119 0.000 1.136 38 R CA 2.359 58.240 56.100 -0.364 0.000 0.959 38 R CB -0.389 29.479 30.300 -0.720 0.000 0.856 38 R HN 0.697 nan 8.270 nan 0.000 0.437 39 W N 1.612 122.786 121.300 -0.209 0.000 2.388 39 W HA -0.151 4.509 4.660 -0.000 0.000 0.294 39 W C 1.777 178.131 176.519 -0.274 0.000 1.212 39 W CA 1.282 58.472 57.345 -0.258 0.000 1.271 39 W CB -0.195 29.057 29.460 -0.347 0.000 1.126 39 W HN 0.126 nan 8.180 nan 0.000 0.535 40 Q N 0.126 119.560 119.800 -0.610 0.000 2.016 40 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 40 Q C 2.366 177.995 176.000 -0.618 0.000 0.978 40 Q CA 2.088 57.395 55.803 -0.827 0.000 0.833 40 Q CB -0.623 27.810 28.738 -0.507 0.000 0.895 40 Q HN 0.340 nan 8.270 nan 0.000 0.427 41 L N -0.025 120.903 121.223 -0.492 0.000 2.201 41 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 41 L C 2.319 179.012 176.870 -0.296 0.000 1.105 41 L CA 0.784 55.374 54.840 -0.417 0.000 0.775 41 L CB -0.390 41.437 42.059 -0.387 0.000 0.913 41 L HN 0.215 nan 8.230 nan 0.000 0.440 42 A N 1.242 123.915 122.820 -0.245 0.000 1.874 42 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 42 A C 2.311 179.835 177.584 -0.101 0.000 1.189 42 A CA 1.545 53.526 52.037 -0.094 0.000 0.615 42 A CB -0.322 18.758 19.000 0.133 0.000 0.830 42 A HN 0.474 nan 8.150 nan 0.000 0.443 43 K N 0.642 120.879 120.400 -0.272 0.000 2.211 43 K HA -0.167 4.154 4.320 -0.000 0.000 0.203 43 K C 1.805 178.284 176.600 -0.200 0.000 1.050 43 K CA 1.469 57.608 56.287 -0.246 0.000 0.945 43 K CB -0.364 31.852 32.500 -0.473 0.000 0.732 43 K HN 0.526 nan 8.250 nan 0.000 0.451 44 R N 1.154 121.500 120.500 -0.257 0.000 2.316 44 R HA 0.071 4.411 4.340 -0.000 0.000 0.202 44 R C 0.195 176.413 176.300 -0.136 0.000 1.029 44 R CA -0.166 55.816 56.100 -0.198 0.000 1.018 44 R CB -0.156 30.004 30.300 -0.233 0.000 0.888 44 R HN 0.033 nan 8.270 nan 0.000 0.471 45 R N 1.054 121.482 120.500 -0.120 0.000 2.640 45 R HA -0.010 4.330 4.340 -0.000 0.000 0.270 45 R C 0.756 177.041 176.300 -0.025 0.000 1.024 45 R CA -0.173 55.864 56.100 -0.106 0.000 1.085 45 R CB 0.574 30.765 30.300 -0.182 0.000 0.963 45 R HN 0.077 nan 8.270 nan 0.000 0.426 46 R N 1.287 121.767 120.500 -0.034 0.000 2.052 46 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 46 R C 0.703 177.041 176.300 0.064 0.000 1.145 46 R CA 1.693 57.795 56.100 0.002 0.000 0.952 46 R CB -0.466 29.822 30.300 -0.019 0.000 0.847 46 R HN 0.999 nan 8.270 nan 0.000 0.431 47 G N -0.411 108.452 108.800 0.104 0.000 2.256 47 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.272 47 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.272 47 G C 0.326 175.294 174.900 0.113 0.000 1.076 47 G CA 0.757 45.981 45.100 0.207 0.000 0.882 47 G HN 0.513 nan 8.290 nan 0.000 0.497 48 T N -3.203 111.393 114.554 0.070 0.000 3.176 48 T HA 0.650 5.000 4.350 -0.000 0.000 0.263 48 T C 1.033 175.758 174.700 0.042 0.000 1.021 48 T CA 0.933 63.059 62.100 0.044 0.000 0.905 48 T CB 0.997 69.879 68.868 0.023 0.000 1.057 48 T HN 1.645 nan 8.240 nan 0.000 0.558 49 A N 1.394 124.251 122.820 0.062 0.000 2.395 49 A HA 0.650 4.970 4.320 -0.000 0.000 0.286 49 A C 0.415 178.030 177.584 0.051 0.000 1.193 49 A CA -0.497 51.573 52.037 0.054 0.000 0.852 49 A CB 0.073 19.114 19.000 0.068 0.000 1.118 49 A HN 0.419 nan 8.150 nan 0.000 0.524 50 S N 1.617 117.339 115.700 0.036 0.000 2.634 50 S HA 0.913 5.383 4.470 -0.000 0.000 0.296 50 S C -0.147 174.468 174.600 0.025 0.000 1.104 50 S CA 0.242 58.460 58.200 0.030 0.000 0.920 50 S CB 1.640 64.852 63.200 0.020 0.000 1.111 50 S HN 1.553 nan 8.310 nan 0.000 0.493 51 T N 0.134 114.702 114.554 0.023 0.000 2.762 51 T HA 0.573 4.923 4.350 -0.000 0.000 0.301 51 T C -1.724 172.982 174.700 0.009 0.000 1.299 51 T CA -1.002 61.109 62.100 0.018 0.000 1.005 51 T CB 1.205 70.090 68.868 0.028 0.000 1.377 51 T HN 0.570 nan 8.240 nan 0.000 0.504 52 K N 0.860 121.261 120.400 0.001 0.000 2.206 52 K HA 0.573 4.893 4.320 -0.000 0.000 0.264 52 K C -0.054 176.539 176.600 -0.010 0.000 0.967 52 K CA -0.690 55.591 56.287 -0.010 0.000 0.844 52 K CB 1.888 34.371 32.500 -0.028 0.000 1.099 52 K HN 0.699 nan 8.250 nan 0.000 0.441 53 T N 1.014 115.560 114.554 -0.013 0.000 2.860 53 T HA 0.035 4.385 4.350 -0.000 0.000 0.299 53 T C 1.347 176.033 174.700 -0.024 0.000 1.045 53 T CA -0.294 61.794 62.100 -0.020 0.000 1.071 53 T CB 0.511 69.372 68.868 -0.013 0.000 0.985 53 T HN 0.691 nan 8.240 nan 0.000 0.537 54 R N 1.806 122.290 120.500 -0.027 0.000 2.377 54 R HA 0.042 4.382 4.340 -0.000 0.000 0.207 54 R C 1.667 177.953 176.300 -0.023 0.000 1.075 54 R CA 1.263 57.353 56.100 -0.017 0.000 1.035 54 R CB -0.427 29.862 30.300 -0.019 0.000 0.857 54 R HN 0.573 nan 8.270 nan 0.000 0.475 55 G N 0.542 109.325 108.800 -0.028 0.000 2.887 55 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.211 55 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.211 55 G C 0.829 175.704 174.900 -0.041 0.000 1.152 55 G CA -0.250 44.832 45.100 -0.030 0.000 0.769 55 G HN 0.381 nan 8.290 nan 0.000 0.541 56 E N -0.397 119.776 120.200 -0.046 0.000 2.460 56 E HA 0.207 4.557 4.350 -0.000 0.000 0.200 56 E C 0.557 177.099 176.600 -0.097 0.000 1.011 56 E CA -0.355 56.009 56.400 -0.059 0.000 0.912 56 E CB 1.107 30.782 29.700 -0.043 0.000 0.953 56 E HN 0.139 nan 8.360 nan 0.000 0.494 57 V N 1.158 121.004 119.914 -0.112 0.000 2.843 57 V HA 0.049 4.169 4.120 -0.000 0.000 0.305 57 V C 1.258 177.163 176.094 -0.315 0.000 1.065 57 V CA 0.530 62.702 62.300 -0.214 0.000 1.116 57 V CB 1.222 32.960 31.823 -0.141 0.000 0.968 57 V HN 0.304 nan 8.190 nan 0.000 0.487 58 A N 5.367 127.881 122.820 -0.511 0.000 1.836 58 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 58 A C 0.744 178.141 177.584 -0.311 0.000 1.214 58 A CA 1.312 53.098 52.037 -0.419 0.000 0.636 58 A CB -1.059 17.677 19.000 -0.439 0.000 0.847 58 A HN 0.919 nan 8.150 nan 0.000 0.451 59 Y N 0.066 120.326 120.300 -0.067 0.000 3.354 59 Y HA -0.100 4.450 4.550 -0.000 0.000 0.376 59 Y C 1.390 177.236 175.900 -0.089 0.000 1.135 59 Y CA 0.179 58.226 58.100 -0.088 0.000 1.500 59 Y CB -0.226 38.158 38.460 -0.128 0.000 1.023 59 Y HN 0.482 nan 8.280 nan 0.000 0.613 60 S N 0.900 116.654 115.700 0.090 0.000 2.641 60 S HA 0.308 4.778 4.470 -0.000 0.000 0.251 60 S C 1.213 175.803 174.600 -0.016 0.000 1.332 60 S CA -0.028 58.179 58.200 0.012 0.000 0.968 60 S CB 0.435 63.630 63.200 -0.008 0.000 0.987 60 S HN 0.912 nan 8.310 nan 0.000 0.587 61 G N 0.255 109.034 108.800 -0.035 0.000 3.596 61 G HA2 0.212 4.172 3.960 -0.000 0.000 0.274 61 G HA3 0.212 4.172 3.960 -0.000 0.000 0.274 61 G C 0.271 175.133 174.900 -0.063 0.000 1.007 61 G CA -0.401 44.668 45.100 -0.051 0.000 0.825 61 G HN 0.614 nan 8.290 nan 0.000 0.508 62 R N 1.001 121.461 120.500 -0.067 0.000 2.679 62 R HA 0.197 4.537 4.340 -0.000 0.000 0.268 62 R C 0.136 176.376 176.300 -0.100 0.000 1.044 62 R CA -0.080 55.980 56.100 -0.066 0.000 1.105 62 R CB 0.531 30.797 30.300 -0.057 0.000 0.989 62 R HN 0.025 nan 8.270 nan 0.000 0.447 63 K N 3.034 123.388 120.400 -0.076 0.000 2.322 63 K HA -0.006 4.314 4.320 -0.000 0.000 0.283 63 K C 1.113 177.635 176.600 -0.130 0.000 1.042 63 K CA -0.258 55.972 56.287 -0.095 0.000 0.958 63 K CB 0.779 33.258 32.500 -0.035 0.000 0.984 63 K HN 0.440 nan 8.250 nan 0.000 0.473 64 I N 5.051 125.459 120.570 -0.271 0.000 2.439 64 I HA -0.050 4.120 4.170 -0.000 0.000 0.251 64 I C -0.295 175.680 176.117 -0.237 0.000 1.139 64 I CA 0.945 62.021 61.300 -0.373 0.000 1.438 64 I CB 0.228 37.826 38.000 -0.670 0.000 1.085 64 I HN 0.505 nan 8.210 nan 0.000 0.427 65 W N -0.893 120.443 121.300 0.060 0.000 3.031 65 W HA 0.361 5.021 4.660 -0.000 0.000 0.337 65 W C -1.742 174.804 176.519 0.045 0.000 1.187 65 W CA -2.124 55.253 57.345 0.054 0.000 1.166 65 W CB -0.787 28.715 29.460 0.070 0.000 1.437 65 W HN -0.309 nan 8.180 nan 0.000 0.551 66 P HA -0.256 nan 4.420 nan 0.000 0.222 66 P C 0.598 177.982 177.300 0.140 0.000 1.139 66 P CA 2.323 65.526 63.100 0.173 0.000 0.790 66 P CB 0.198 31.988 31.700 0.152 0.000 0.757 67 Q N -3.613 116.298 119.800 0.184 0.000 2.470 67 Q HA -0.230 4.110 4.340 -0.000 0.000 0.281 67 Q C 0.117 176.134 176.000 0.028 0.000 1.260 67 Q CA 1.721 57.589 55.803 0.107 0.000 0.815 67 Q CB -1.842 26.932 28.738 0.059 0.000 1.204 67 Q HN 0.231 nan 8.270 nan 0.000 0.444 68 K N -1.738 118.671 120.400 0.014 0.000 2.172 68 K HA 0.211 4.531 4.320 -0.000 0.000 0.313 68 K C -0.652 175.830 176.600 -0.197 0.000 1.663 68 K CA 0.108 56.295 56.287 -0.166 0.000 0.861 68 K CB -0.439 31.894 32.500 -0.279 0.000 3.033 68 K HN 0.234 nan 8.250 nan 0.000 0.930 69 H N 1.060 120.142 119.070 0.019 0.000 2.898 69 H HA 0.064 4.620 4.556 0.000 0.000 0.291 69 H C 0.255 175.568 175.328 -0.024 0.000 1.101 69 H CA 1.186 57.232 56.048 -0.002 0.000 1.210 69 H CB -0.214 29.549 29.762 0.000 0.000 1.278 69 H HN 0.271 nan 8.280 nan 0.000 0.640 70 T N -1.638 112.921 114.554 0.008 0.000 2.976 70 T HA 0.091 4.441 4.350 -0.000 0.000 0.257 70 T C 2.149 176.778 174.700 -0.119 0.000 1.051 70 T CA 0.892 62.944 62.100 -0.079 0.000 1.141 70 T CB 0.123 68.894 68.868 -0.163 0.000 0.881 70 T HN 0.686 nan 8.240 nan 0.000 0.461 71 G N 1.362 110.106 108.800 -0.094 0.000 2.241 71 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 71 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 71 G C 0.434 175.255 174.900 -0.131 0.000 0.998 71 G CA -0.286 44.760 45.100 -0.090 0.000 0.621 71 G HN 0.326 nan 8.290 nan 0.000 0.519 72 R N 0.826 121.189 120.500 -0.228 0.000 2.574 72 R HA 0.762 5.102 4.340 -0.000 0.000 0.266 72 R C 0.950 177.214 176.300 -0.060 0.000 1.157 72 R CA 0.278 56.194 56.100 -0.307 0.000 1.187 72 R CB 0.040 29.760 30.300 -0.967 0.000 1.179 72 R HN 0.654 nan 8.270 nan 0.000 0.600 73 A N 0.968 123.863 122.820 0.125 0.000 2.296 73 A HA 0.349 4.669 4.320 -0.000 0.000 0.264 73 A C -0.143 177.567 177.584 0.211 0.000 1.097 73 A CA -0.442 51.673 52.037 0.132 0.000 0.811 73 A CB 0.265 19.320 19.000 0.092 0.000 1.072 73 A HN 0.645 nan 8.150 nan 0.000 0.495 74 R N 0.947 121.408 120.500 -0.065 0.000 2.340 74 R HA 0.600 4.940 4.340 -0.000 0.000 0.300 74 R C -0.885 175.196 176.300 -0.364 0.000 1.069 74 R CA -0.228 55.836 56.100 -0.060 0.000 0.984 74 R CB 0.509 30.773 30.300 -0.059 0.000 1.003 74 R HN 0.727 nan 8.270 nan 0.000 0.459 75 H N 0.562 119.664 119.070 0.053 0.000 2.985 75 H HA 0.385 4.941 4.556 -0.000 0.000 0.360 75 H C -0.054 175.207 175.328 -0.112 0.000 1.221 75 H CA -0.469 55.542 56.048 -0.063 0.000 1.121 75 H CB 2.257 31.873 29.762 -0.243 0.000 1.854 75 H HN 0.805 nan 8.280 nan 0.000 0.551 76 G N 0.025 108.863 108.800 0.064 0.000 3.374 76 G HA2 0.090 4.050 3.960 -0.000 0.000 0.200 76 G HA3 0.090 4.050 3.960 -0.000 0.000 0.200 76 G C -0.150 174.641 174.900 -0.182 0.000 1.801 76 G CA -0.256 44.813 45.100 -0.051 0.000 0.842 76 G HN 0.687 nan 8.290 nan 0.000 0.688 77 D N 0.011 120.277 120.400 -0.223 0.000 2.388 77 D HA 0.157 4.797 4.640 -0.000 0.000 0.254 77 D C 1.509 177.395 176.300 -0.691 0.000 1.111 77 D CA -0.535 53.260 54.000 -0.342 0.000 0.993 77 D CB 1.894 42.571 40.800 -0.205 0.000 1.118 77 D HN 0.446 nan 8.370 nan 0.000 0.502 78 I N -3.191 116.896 120.570 -0.805 0.000 3.444 78 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 78 I C 1.514 177.101 176.117 -0.882 0.000 1.302 78 I CA 0.187 60.697 61.300 -1.316 0.000 1.368 78 I CB -0.293 37.138 38.000 -0.948 0.000 1.048 78 I HN 0.381 nan 8.210 nan 0.000 0.487 79 G N 1.155 109.718 108.800 -0.395 0.000 2.985 79 G HA2 0.433 4.393 3.960 -0.000 0.000 0.209 79 G HA3 0.433 4.393 3.960 -0.000 0.000 0.209 79 G C 0.800 175.669 174.900 -0.052 0.000 1.165 79 G CA 0.272 45.361 45.100 -0.018 0.000 0.776 79 G HN 0.527 nan 8.290 nan 0.000 0.541 80 A N 0.949 123.684 122.820 -0.142 0.000 2.445 80 A HA 0.498 4.818 4.320 -0.000 0.000 0.242 80 A C -0.538 177.136 177.584 0.150 0.000 1.075 80 A CA -0.809 51.249 52.037 0.035 0.000 0.777 80 A CB 0.600 19.666 19.000 0.110 0.000 1.013 80 A HN 0.074 nan 8.150 nan 0.000 0.493 81 P HA -0.218 nan 4.420 nan 0.000 0.218 81 P C 0.859 178.215 177.300 0.093 0.000 1.150 81 P CA 1.748 64.886 63.100 0.062 0.000 0.841 81 P CB -0.206 31.493 31.700 -0.003 0.000 0.784 82 I N -6.809 113.844 120.570 0.139 0.000 3.838 82 I HA 0.232 4.402 4.170 -0.000 0.000 0.320 82 I C 0.008 176.090 176.117 -0.057 0.000 1.429 82 I CA 0.276 61.602 61.300 0.043 0.000 1.223 82 I CB -0.828 37.173 38.000 0.001 0.000 1.147 82 I HN -0.252 nan 8.210 nan 0.000 0.410 83 F N 0.719 120.637 119.950 -0.054 0.000 2.881 83 F HA 0.389 4.916 4.527 -0.000 0.000 0.343 83 F C 1.188 176.949 175.800 -0.066 0.000 1.233 83 F CA -0.315 57.629 58.000 -0.093 0.000 1.262 83 F CB 0.290 39.198 39.000 -0.154 0.000 0.980 83 F HN -0.006 nan 8.300 nan 0.000 0.506 84 V N 0.197 120.151 119.914 0.067 0.000 0.667 84 V HA -0.459 3.661 4.120 -0.000 0.000 0.092 84 V C 2.200 178.346 176.094 0.087 0.000 1.121 84 V CA 2.048 64.381 62.300 0.054 0.000 3.173 84 V CB -1.687 30.158 31.823 0.036 0.000 0.373 84 V HN 0.466 nan 8.190 nan 0.000 0.354 85 G N 1.561 110.420 108.800 0.099 0.000 2.776 85 G HA2 0.347 4.307 3.960 -0.000 0.000 0.209 85 G HA3 0.347 4.307 3.960 -0.000 0.000 0.209 85 G C 0.658 175.683 174.900 0.209 0.000 1.145 85 G CA 0.984 46.164 45.100 0.134 0.000 0.791 85 G HN 1.246 nan 8.290 nan 0.000 0.530 86 G N -0.330 108.572 108.800 0.170 0.000 2.583 86 G HA2 0.456 4.416 3.960 -0.000 0.000 0.275 86 G HA3 0.456 4.416 3.960 -0.000 0.000 0.275 86 G C 0.654 175.631 174.900 0.129 0.000 1.342 86 G CA 0.003 45.203 45.100 0.167 0.000 1.030 86 G HN 0.399 nan 8.290 nan 0.000 0.520 87 G N -1.930 106.920 108.800 0.082 0.000 2.562 87 G HA2 0.524 4.484 3.960 -0.000 0.000 0.275 87 G HA3 0.524 4.484 3.960 -0.000 0.000 0.275 87 G C 0.163 175.075 174.900 0.019 0.000 1.196 87 G CA 0.291 45.413 45.100 0.037 0.000 0.908 87 G HN 1.309 nan 8.290 nan 0.000 0.524 88 V N 0.152 120.069 119.914 0.005 0.000 2.785 88 V HA 0.503 4.623 4.120 -0.000 0.000 0.300 88 V C 0.973 177.037 176.094 -0.049 0.000 1.062 88 V CA -0.401 61.897 62.300 -0.004 0.000 1.029 88 V CB 1.312 33.143 31.823 0.013 0.000 1.024 88 V HN 0.508 nan 8.190 nan 0.000 0.477 89 V N 2.379 122.240 119.914 -0.088 0.000 2.418 89 V HA 0.109 4.229 4.120 -0.000 0.000 0.208 89 V C 1.110 177.052 176.094 -0.254 0.000 1.093 89 V CA 0.949 63.098 62.300 -0.251 0.000 1.139 89 V CB -0.548 31.080 31.823 -0.324 0.000 0.720 89 V HN 0.814 nan 8.190 nan 0.000 0.483 90 F N 1.722 121.685 119.950 0.022 0.000 2.871 90 F HA 0.505 5.032 4.527 -0.000 0.000 0.317 90 F C 1.004 176.816 175.800 0.020 0.000 1.193 90 F CA -0.670 57.341 58.000 0.018 0.000 1.311 90 F CB -0.877 38.133 39.000 0.017 0.000 1.380 90 F HN 0.199 nan 8.300 nan 0.000 0.557 91 G N 1.397 110.282 108.800 0.141 0.000 2.599 91 G HA2 0.367 4.327 3.960 -0.000 0.000 0.264 91 G HA3 0.367 4.327 3.960 -0.000 0.000 0.264 91 G C -2.296 172.664 174.900 0.101 0.000 1.200 91 G CA -1.133 44.029 45.100 0.102 0.000 0.896 91 G HN 0.082 nan 8.290 nan 0.000 0.536 92 P HA 0.226 nan 4.420 nan 0.000 0.269 92 P C -0.793 176.543 177.300 0.060 0.000 1.209 92 P CA 0.016 63.162 63.100 0.076 0.000 0.776 92 P CB 1.116 32.864 31.700 0.080 0.000 0.876 93 K N 2.037 122.468 120.400 0.051 0.000 2.385 93 K HA 0.466 4.786 4.320 -0.000 0.000 0.248 93 K C -2.417 174.201 176.600 0.030 0.000 0.955 93 K CA -2.318 53.990 56.287 0.035 0.000 0.816 93 K CB 1.506 34.022 32.500 0.027 0.000 1.250 93 K HN 0.359 nan 8.250 nan 0.000 0.434 94 P HA 0.064 nan 4.420 nan 0.000 0.265 94 P C -0.603 176.698 177.300 0.001 0.000 1.193 94 P CA 0.202 63.319 63.100 0.028 0.000 0.765 94 P CB 0.518 32.230 31.700 0.020 0.000 0.823 95 R N 0.186 120.685 120.500 -0.001 0.000 2.692 95 R HA 0.427 4.767 4.340 -0.000 0.000 0.269 95 R C -1.435 174.796 176.300 -0.116 0.000 1.030 95 R CA -0.974 55.068 56.100 -0.097 0.000 0.882 95 R CB 0.684 30.856 30.300 -0.213 0.000 1.250 95 R HN 0.192 nan 8.270 nan 0.000 0.465 96 D N 1.139 121.454 120.400 -0.141 0.000 2.312 96 D HA 0.131 4.771 4.640 -0.000 0.000 0.252 96 D C -0.511 175.690 176.300 -0.164 0.000 1.150 96 D CA -0.036 53.923 54.000 -0.069 0.000 0.870 96 D CB 0.687 41.471 40.800 -0.028 0.000 1.153 96 D HN 0.602 nan 8.370 nan 0.000 0.457 97 Y N 1.201 121.522 120.300 0.036 0.000 2.467 97 Y HA 0.054 4.604 4.550 -0.000 0.000 0.250 97 Y C 1.430 177.419 175.900 0.149 0.000 1.155 97 Y CA -0.318 57.821 58.100 0.064 0.000 1.249 97 Y CB 0.396 38.874 38.460 0.030 0.000 1.146 97 Y HN 0.278 nan 8.280 nan 0.000 0.524 98 S N 0.343 116.183 115.700 0.233 0.000 2.645 98 S HA 0.550 5.020 4.470 -0.000 0.000 0.266 98 S C -0.878 173.952 174.600 0.384 0.000 1.258 98 S CA -0.316 58.022 58.200 0.229 0.000 0.990 98 S CB 0.903 64.155 63.200 0.086 0.000 0.967 98 S HN 0.278 nan 8.310 nan 0.000 0.556 99 Y N -3.422 116.991 120.300 0.187 0.000 2.573 99 Y HA 0.462 5.012 4.550 -0.000 0.000 0.328 99 Y C -0.858 175.145 175.900 0.171 0.000 1.170 99 Y CA -1.170 57.015 58.100 0.141 0.000 1.078 99 Y CB 0.209 38.729 38.460 0.100 0.000 1.341 99 Y HN 0.533 nan 8.280 nan 0.000 0.459 100 T N 4.815 119.433 114.554 0.107 0.000 2.840 100 T HA 0.240 4.590 4.350 -0.000 0.000 0.276 100 T C -0.195 174.373 174.700 -0.220 0.000 0.912 100 T CA 0.029 62.090 62.100 -0.066 0.000 1.116 100 T CB -0.499 68.354 68.868 -0.024 0.000 0.895 100 T HN 0.619 nan 8.240 nan 0.000 0.570 101 L N 6.893 127.709 121.223 -0.678 0.000 2.416 101 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 101 L C -2.229 174.326 176.870 -0.525 0.000 1.161 101 L CA -2.042 52.362 54.840 -0.727 0.000 0.845 101 L CB 0.159 41.320 42.059 -1.497 0.000 1.119 101 L HN 0.269 nan 8.230 nan 0.000 0.464 102 P HA -0.007 nan 4.420 nan 0.000 0.258 102 P C -0.039 177.114 177.300 -0.246 0.000 1.172 102 P CA 0.321 63.298 63.100 -0.206 0.000 0.762 102 P CB 0.322 31.949 31.700 -0.121 0.000 0.764 103 K N 3.200 123.475 120.400 -0.208 0.000 2.074 103 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 103 K C 1.599 178.115 176.600 -0.139 0.000 1.048 103 K CA 1.660 57.837 56.287 -0.183 0.000 0.926 103 K CB -0.164 32.261 32.500 -0.124 0.000 0.713 103 K HN 0.426 nan 8.250 nan 0.000 0.444 104 K N 0.581 120.917 120.400 -0.106 0.000 2.211 104 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 104 K C 1.967 178.524 176.600 -0.072 0.000 1.047 104 K CA 1.162 57.403 56.287 -0.077 0.000 0.935 104 K CB 0.008 32.474 32.500 -0.056 0.000 0.728 104 K HN 0.004 nan 8.250 nan 0.000 0.452 105 V N 1.214 121.071 119.914 -0.094 0.000 2.649 105 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 105 V C 2.023 178.065 176.094 -0.086 0.000 1.054 105 V CA 1.140 63.395 62.300 -0.074 0.000 1.073 105 V CB -0.383 31.391 31.823 -0.081 0.000 0.699 105 V HN 0.256 nan 8.190 nan 0.000 0.463 106 R N 0.384 120.790 120.500 -0.157 0.000 2.159 106 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 106 R C 2.171 178.449 176.300 -0.037 0.000 1.131 106 R CA 0.863 56.887 56.100 -0.127 0.000 0.982 106 R CB -0.395 29.776 30.300 -0.216 0.000 0.868 106 R HN 0.427 nan 8.270 nan 0.000 0.453 107 K N 1.458 121.824 120.400 -0.056 0.000 1.975 107 K HA -0.035 4.285 4.320 -0.000 0.000 0.210 107 K C 1.977 178.566 176.600 -0.018 0.000 1.041 107 K CA 0.975 57.232 56.287 -0.050 0.000 0.942 107 K CB -0.363 32.094 32.500 -0.071 0.000 0.729 107 K HN 0.077 nan 8.250 nan 0.000 0.439 108 K N 0.225 120.619 120.400 -0.009 0.000 2.032 108 K HA -0.202 4.118 4.320 -0.000 0.000 0.218 108 K C 2.230 178.863 176.600 0.056 0.000 1.054 108 K CA 1.887 58.187 56.287 0.022 0.000 0.941 108 K CB -0.919 31.596 32.500 0.026 0.000 0.720 108 K HN 0.379 nan 8.250 nan 0.000 0.449 109 G N 2.688 111.524 108.800 0.061 0.000 2.586 109 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 109 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 109 G C 1.449 176.421 174.900 0.119 0.000 1.216 109 G CA 0.818 45.974 45.100 0.093 0.000 0.786 109 G HN 0.224 nan 8.290 nan 0.000 0.583 110 L N 0.947 122.241 121.223 0.118 0.000 2.051 110 L HA -0.192 4.148 4.340 -0.000 0.000 0.214 110 L C 3.027 180.042 176.870 0.240 0.000 1.076 110 L CA 2.736 57.679 54.840 0.171 0.000 0.758 110 L CB -0.959 41.175 42.059 0.124 0.000 0.890 110 L HN 0.345 nan 8.230 nan 0.000 0.433 111 A N -0.278 122.640 122.820 0.164 0.000 1.854 111 A HA -0.219 4.101 4.320 -0.000 0.000 0.214 111 A C 2.189 179.894 177.584 0.201 0.000 1.192 111 A CA 1.621 53.789 52.037 0.218 0.000 0.611 111 A CB -0.502 18.550 19.000 0.087 0.000 0.832 111 A HN 0.495 nan 8.150 nan 0.000 0.442 112 M N -0.200 119.483 119.600 0.138 0.000 2.195 112 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 112 M C 2.441 178.818 176.300 0.127 0.000 1.066 112 M CA 1.298 56.671 55.300 0.122 0.000 1.089 112 M CB -0.592 32.070 32.600 0.104 0.000 1.377 112 M HN 0.526 nan 8.290 nan 0.000 0.411 113 A N 0.389 123.292 122.820 0.139 0.000 1.828 113 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 113 A C 2.238 179.891 177.584 0.115 0.000 1.203 113 A CA 1.915 54.025 52.037 0.123 0.000 0.614 113 A CB -1.169 17.909 19.000 0.131 0.000 0.844 113 A HN 0.251 nan 8.150 nan 0.000 0.445 114 V N 0.142 120.136 119.914 0.134 0.000 2.278 114 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 114 V C 3.051 179.219 176.094 0.122 0.000 1.062 114 V CA 2.372 64.730 62.300 0.096 0.000 1.038 114 V CB -1.535 30.317 31.823 0.048 0.000 0.646 114 V HN 0.694 nan 8.190 nan 0.000 0.447 115 A N 0.261 123.173 122.820 0.154 0.000 1.852 115 A HA -0.399 3.921 4.320 -0.000 0.000 0.217 115 A C 2.041 179.685 177.584 0.101 0.000 1.215 115 A CA 2.710 54.829 52.037 0.136 0.000 0.641 115 A CB -1.147 17.931 19.000 0.130 0.000 0.838 115 A HN 0.657 nan 8.150 nan 0.000 0.450 116 D N -1.336 119.119 120.400 0.092 0.000 2.177 116 D HA -0.270 4.370 4.640 -0.000 0.000 0.189 116 D C 2.093 178.431 176.300 0.063 0.000 1.002 116 D CA 2.222 56.267 54.000 0.074 0.000 0.845 116 D CB -0.136 40.709 40.800 0.074 0.000 0.960 116 D HN 0.256 nan 8.370 nan 0.000 0.447 117 R N 0.161 120.699 120.500 0.062 0.000 2.103 117 R HA -0.073 4.267 4.340 -0.000 0.000 0.242 117 R C 2.151 178.477 176.300 0.043 0.000 1.142 117 R CA 1.761 57.890 56.100 0.048 0.000 0.960 117 R CB -1.139 29.188 30.300 0.045 0.000 0.858 117 R HN 0.326 nan 8.270 nan 0.000 0.439 118 A N 0.366 123.219 122.820 0.055 0.000 1.851 118 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 118 A C 2.223 179.830 177.584 0.039 0.000 1.195 118 A CA 1.904 53.970 52.037 0.047 0.000 0.622 118 A CB -0.739 18.311 19.000 0.084 0.000 0.831 118 A HN 0.424 nan 8.150 nan 0.000 0.444 119 R N 0.127 120.657 120.500 0.050 0.000 2.103 119 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 119 R C 1.931 178.248 176.300 0.030 0.000 1.142 119 R CA 2.063 58.188 56.100 0.041 0.000 0.960 119 R CB -0.425 29.903 30.300 0.047 0.000 0.858 119 R HN 0.712 nan 8.270 nan 0.000 0.439 120 E N -1.181 119.038 120.200 0.030 0.000 2.267 120 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 120 E C 0.985 177.594 176.600 0.015 0.000 0.998 120 E CA 0.738 57.152 56.400 0.023 0.000 0.830 120 E CB -0.018 29.698 29.700 0.026 0.000 0.751 120 E HN 0.725 nan 8.360 nan 0.000 0.491 121 G N 1.163 109.972 108.800 0.014 0.000 2.131 121 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.223 121 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.223 121 G C 0.614 175.514 174.900 -0.000 0.000 0.990 121 G CA 0.170 45.271 45.100 0.003 0.000 0.671 121 G HN 0.051 nan 8.290 nan 0.000 0.521 122 K N -0.610 119.795 120.400 0.008 0.000 2.397 122 K HA 0.363 4.683 4.320 -0.000 0.000 0.202 122 K C 0.728 177.334 176.600 0.010 0.000 1.022 122 K CA -0.295 56.000 56.287 0.013 0.000 1.141 122 K CB 0.647 33.161 32.500 0.024 0.000 0.857 122 K HN 0.481 nan 8.250 nan 0.000 0.514 123 L N 1.044 122.262 121.223 -0.008 0.000 2.375 123 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 123 L C -0.906 175.925 176.870 -0.065 0.000 1.058 123 L CA -0.863 53.958 54.840 -0.032 0.000 0.803 123 L CB 1.028 43.060 42.059 -0.044 0.000 1.212 123 L HN 0.024 nan 8.230 nan 0.000 0.451 124 L N 5.401 126.570 121.223 -0.090 0.000 2.740 124 L HA 0.365 4.705 4.340 -0.000 0.000 0.250 124 L C -1.572 175.214 176.870 -0.140 0.000 0.997 124 L CA -0.393 54.382 54.840 -0.108 0.000 0.968 124 L CB 0.822 42.854 42.059 -0.045 0.000 1.248 124 L HN 0.600 nan 8.230 nan 0.000 0.476 125 L N 3.249 124.312 121.223 -0.266 0.000 2.395 125 L HA 0.930 5.270 4.340 -0.000 0.000 0.269 125 L C 0.335 177.066 176.870 -0.231 0.000 1.133 125 L CA -0.568 54.105 54.840 -0.278 0.000 0.812 125 L CB 1.048 42.814 42.059 -0.489 0.000 1.125 125 L HN 0.473 nan 8.230 nan 0.000 0.452 126 V N -0.659 119.118 119.914 -0.227 0.000 3.076 126 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 126 V C -0.266 175.638 176.094 -0.317 0.000 1.346 126 V CA -0.222 61.910 62.300 -0.280 0.000 1.056 126 V CB 2.040 33.704 31.823 -0.265 0.000 1.093 126 V HN 0.884 nan 8.190 nan 0.000 0.468 127 E N -0.006 120.003 120.200 -0.318 0.000 2.629 127 E HA 0.383 4.733 4.350 -0.000 0.000 0.196 127 E C 1.168 177.668 176.600 -0.167 0.000 0.977 127 E CA 0.685 56.944 56.400 -0.235 0.000 1.663 127 E CB -0.008 29.570 29.700 -0.203 0.000 2.258 127 E HN 1.287 nan 8.360 nan 0.000 1.079 128 A N 1.504 124.261 122.820 -0.106 0.000 2.358 128 A HA 0.111 4.431 4.320 -0.000 0.000 0.232 128 A C -0.345 177.404 177.584 0.274 0.000 1.498 128 A CA -0.116 51.968 52.037 0.077 0.000 1.400 128 A CB -1.619 17.439 19.000 0.098 0.000 0.852 128 A HN 0.139 nan 8.150 nan 0.000 0.605 129 F N 0.655 120.658 119.950 0.088 0.000 2.677 129 F HA 0.215 4.742 4.527 -0.000 0.000 0.358 129 F C 1.640 177.370 175.800 -0.117 0.000 1.266 129 F CA -0.429 57.438 58.000 -0.222 0.000 1.262 129 F CB -0.670 38.151 39.000 -0.298 0.000 1.684 129 F HN 0.466 nan 8.300 nan 0.000 0.671 130 A N 1.861 124.840 122.820 0.265 0.000 2.070 130 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 130 A C 1.946 179.618 177.584 0.147 0.000 1.159 130 A CA 0.922 53.096 52.037 0.229 0.000 0.656 130 A CB -0.779 18.408 19.000 0.311 0.000 0.800 130 A HN 0.563 nan 8.150 nan 0.000 0.453 131 G N 0.347 109.198 108.800 0.085 0.000 2.605 131 G HA2 0.402 4.362 3.960 -0.000 0.000 0.301 131 G HA3 0.402 4.362 3.960 -0.000 0.000 0.301 131 G C 0.412 175.308 174.900 -0.006 0.000 0.881 131 G CA 0.200 45.330 45.100 0.051 0.000 1.553 131 G HN 0.266 nan 8.290 nan 0.000 0.483 132 V N 3.812 123.736 119.914 0.016 0.000 4.084 132 V HA -0.023 4.097 4.120 -0.000 0.000 0.270 132 V C 1.251 177.330 176.094 -0.025 0.000 0.912 132 V CA -0.207 62.091 62.300 -0.004 0.000 0.918 132 V CB -0.128 31.702 31.823 0.012 0.000 1.196 132 V HN 0.886 nan 8.190 nan 0.000 0.422 133 N N 0.928 119.614 118.700 -0.022 0.000 1.417 133 N HA -0.145 4.595 4.740 -0.000 0.000 0.375 133 N C 0.447 175.933 175.510 -0.040 0.000 1.210 133 N CA 0.388 53.420 53.050 -0.030 0.000 0.781 133 N CB -0.289 38.188 38.487 -0.016 0.000 0.996 133 N HN 0.983 nan 8.380 nan 0.000 0.535 134 G N 2.096 110.855 108.800 -0.068 0.000 2.384 134 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.289 134 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.289 134 G C 0.216 175.082 174.900 -0.057 0.000 0.823 134 G CA 0.349 45.397 45.100 -0.087 0.000 1.740 134 G HN 0.451 nan 8.290 nan 0.000 0.422 135 K N 1.581 121.966 120.400 -0.026 0.000 2.426 135 K HA 0.470 4.790 4.320 -0.000 0.000 0.254 135 K C 1.449 178.067 176.600 0.031 0.000 0.936 135 K CA -0.590 55.696 56.287 -0.001 0.000 0.801 135 K CB 1.069 33.577 32.500 0.013 0.000 1.139 135 K HN 0.088 nan 8.250 nan 0.000 0.424 136 T N 2.471 117.042 114.554 0.027 0.000 2.665 136 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 136 T C 1.221 175.998 174.700 0.129 0.000 1.035 136 T CA 1.498 63.641 62.100 0.072 0.000 1.151 136 T CB -0.118 68.776 68.868 0.043 0.000 0.862 136 T HN 0.561 nan 8.240 nan 0.000 0.438 137 K N 0.844 121.298 120.400 0.090 0.000 2.030 137 K HA -0.269 4.051 4.320 -0.000 0.000 0.222 137 K C 2.390 179.058 176.600 0.114 0.000 1.056 137 K CA 2.217 58.558 56.287 0.091 0.000 0.957 137 K CB -0.258 32.280 32.500 0.062 0.000 0.727 137 K HN 0.531 nan 8.250 nan 0.000 0.452 138 E N -0.179 120.084 120.200 0.106 0.000 2.021 138 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 138 E C 1.959 178.658 176.600 0.165 0.000 1.015 138 E CA 1.708 58.179 56.400 0.118 0.000 0.824 138 E CB -0.390 29.363 29.700 0.088 0.000 0.762 138 E HN 0.295 nan 8.360 nan 0.000 0.454 139 F N 1.372 121.351 119.950 0.049 0.000 2.192 139 F HA -0.225 4.302 4.527 0.000 0.000 0.301 139 F C 2.099 178.047 175.800 0.246 0.000 1.079 139 F CA 1.004 59.049 58.000 0.074 0.000 1.303 139 F CB -0.086 38.868 39.000 -0.077 0.000 1.024 139 F HN -0.019 nan 8.300 nan 0.000 0.494 140 L N 0.222 121.559 121.223 0.190 0.000 2.093 140 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 140 L C 2.538 179.467 176.870 0.098 0.000 1.085 140 L CA 1.822 56.773 54.840 0.184 0.000 0.755 140 L CB -1.341 40.860 42.059 0.236 0.000 0.904 140 L HN 0.171 nan 8.230 nan 0.000 0.435 141 A N -1.222 121.657 122.820 0.100 0.000 1.858 141 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 141 A C 2.187 179.809 177.584 0.064 0.000 1.190 141 A CA 1.788 53.871 52.037 0.075 0.000 0.617 141 A CB -1.573 17.479 19.000 0.087 0.000 0.827 141 A HN 0.685 nan 8.150 nan 0.000 0.443 142 W N 0.737 121.966 121.300 -0.117 0.000 2.321 142 W HA -0.209 4.451 4.660 -0.000 0.000 0.306 142 W C 2.394 178.799 176.519 -0.189 0.000 1.217 142 W CA 2.583 59.848 57.345 -0.133 0.000 1.257 142 W CB -0.146 29.244 29.460 -0.116 0.000 1.145 142 W HN 0.384 nan 8.180 nan 0.000 0.509 143 A N 0.519 123.350 122.820 0.019 0.000 1.908 143 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 143 A C 2.046 179.519 177.584 -0.186 0.000 1.181 143 A CA 2.122 54.108 52.037 -0.085 0.000 0.627 143 A CB -1.092 17.964 19.000 0.092 0.000 0.818 143 A HN 0.434 nan 8.150 nan 0.000 0.445 144 K N -0.539 119.790 120.400 -0.119 0.000 2.032 144 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 144 K C 1.638 178.121 176.600 -0.195 0.000 1.048 144 K CA 1.665 57.878 56.287 -0.123 0.000 0.927 144 K CB -0.129 32.330 32.500 -0.069 0.000 0.712 144 K HN 0.387 nan 8.250 nan 0.000 0.441 145 E N -0.406 119.634 120.200 -0.267 0.000 2.347 145 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 145 E C 1.407 177.756 176.600 -0.418 0.000 1.008 145 E CA 0.808 57.023 56.400 -0.308 0.000 0.852 145 E CB 0.289 29.807 29.700 -0.305 0.000 0.783 145 E HN 0.427 nan 8.360 nan 0.000 0.505 146 A N -0.372 122.101 122.820 -0.577 0.000 2.220 146 A HA 0.384 4.704 4.320 -0.000 0.000 0.211 146 A C 1.561 178.960 177.584 -0.308 0.000 1.176 146 A CA 0.865 52.554 52.037 -0.581 0.000 0.834 146 A CB 0.318 18.700 19.000 -1.030 0.000 0.868 146 A HN 0.222 nan 8.150 nan 0.000 0.488 147 G N -1.015 107.645 108.800 -0.232 0.000 2.138 147 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.193 147 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.193 147 G C -0.083 174.757 174.900 -0.100 0.000 0.998 147 G CA 0.030 45.044 45.100 -0.144 0.000 0.668 147 G HN 0.425 nan 8.290 nan 0.000 0.516 148 L N 1.923 123.096 121.223 -0.082 0.000 2.371 148 L HA 0.344 4.684 4.340 -0.000 0.000 0.262 148 L C 1.201 177.963 176.870 -0.181 0.000 1.054 148 L CA -0.299 54.535 54.840 -0.009 0.000 0.924 148 L CB 0.853 43.082 42.059 0.284 0.000 1.295 148 L HN 0.290 nan 8.230 nan 0.000 0.441 149 D N 0.566 120.789 120.400 -0.295 0.000 2.183 149 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 149 D C 1.354 177.195 176.300 -0.765 0.000 0.969 149 D CA 1.010 54.785 54.000 -0.375 0.000 0.842 149 D CB 0.246 40.894 40.800 -0.254 0.000 0.957 149 D HN 0.536 nan 8.370 nan 0.000 0.484 150 G N -1.136 106.982 108.800 -1.137 0.000 2.145 150 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.145 150 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.145 150 G C 0.647 175.089 174.900 -0.762 0.000 1.017 150 G CA 0.167 44.157 45.100 -1.850 0.000 0.682 150 G HN 0.259 nan 8.290 nan 0.000 0.504 151 S N -0.159 115.288 115.700 -0.422 0.000 2.554 151 S HA 0.374 4.844 4.470 -0.000 0.000 0.226 151 S C 0.339 174.882 174.600 -0.094 0.000 0.980 151 S CA 0.132 58.212 58.200 -0.201 0.000 0.939 151 S CB 0.673 63.780 63.200 -0.155 0.000 0.832 151 S HN 0.619 nan 8.310 nan 0.000 0.486 152 E N 1.557 121.723 120.200 -0.058 0.000 2.304 152 E HA 0.251 4.601 4.350 -0.000 0.000 0.277 152 E C -1.117 175.599 176.600 0.194 0.000 0.898 152 E CA -0.508 55.925 56.400 0.054 0.000 0.764 152 E CB 1.958 31.684 29.700 0.044 0.000 1.216 152 E HN 0.242 nan 8.360 nan 0.000 0.419 153 S N 0.749 116.559 115.700 0.183 0.000 2.549 153 S HA 0.270 4.740 4.470 -0.000 0.000 0.286 153 S C 0.160 174.891 174.600 0.218 0.000 1.314 153 S CA -0.675 57.660 58.200 0.226 0.000 1.062 153 S CB 0.633 63.906 63.200 0.122 0.000 0.865 153 S HN 0.249 nan 8.310 nan 0.000 0.498 154 V N 3.674 123.738 119.914 0.249 0.000 2.540 154 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 154 V C -0.468 175.680 176.094 0.090 0.000 1.035 154 V CA -0.870 61.552 62.300 0.204 0.000 0.873 154 V CB 1.542 33.562 31.823 0.329 0.000 0.992 154 V HN 0.856 nan 8.190 nan 0.000 0.428 155 L N 6.308 127.576 121.223 0.075 0.000 2.287 155 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 155 L C -0.612 176.289 176.870 0.052 0.000 1.055 155 L CA -0.137 54.723 54.840 0.033 0.000 0.863 155 L CB 0.740 42.814 42.059 0.025 0.000 1.245 155 L HN 0.645 nan 8.230 nan 0.000 0.432 156 L N 5.706 126.940 121.223 0.019 0.000 2.283 156 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 156 L C -0.645 176.228 176.870 0.005 0.000 1.073 156 L CA 0.099 54.963 54.840 0.040 0.000 0.822 156 L CB 1.336 43.361 42.059 -0.055 0.000 1.186 156 L HN 0.440 nan 8.230 nan 0.000 0.436 157 V N 5.784 125.738 119.914 0.066 0.000 2.349 157 V HA 0.694 4.814 4.120 -0.000 0.000 0.284 157 V C -0.499 175.652 176.094 0.095 0.000 1.014 157 V CA 0.258 62.591 62.300 0.055 0.000 0.826 157 V CB 1.504 33.369 31.823 0.071 0.000 1.009 157 V HN 0.937 nan 8.190 nan 0.000 0.431 158 T N 3.526 118.108 114.554 0.046 0.000 2.883 158 T HA 0.572 4.922 4.350 -0.000 0.000 0.301 158 T C 0.807 175.515 174.700 0.014 0.000 1.158 158 T CA 0.219 62.362 62.100 0.072 0.000 1.007 158 T CB 1.828 70.737 68.868 0.069 0.000 1.186 158 T HN 0.819 nan 8.240 nan 0.000 0.499 159 G N 1.579 110.399 108.800 0.033 0.000 3.141 159 G HA2 0.115 4.075 3.960 -0.000 0.000 0.218 159 G HA3 0.115 4.075 3.960 -0.000 0.000 0.218 159 G C 0.456 175.344 174.900 -0.020 0.000 1.170 159 G CA -0.324 44.781 45.100 0.009 0.000 0.769 159 G HN 0.769 nan 8.290 nan 0.000 0.546 160 N N 0.645 119.318 118.700 -0.044 0.000 2.482 160 N HA 0.124 4.864 4.740 -0.000 0.000 0.242 160 N C 0.840 176.274 175.510 -0.127 0.000 1.100 160 N CA -0.283 52.719 53.050 -0.080 0.000 0.946 160 N CB 0.544 38.971 38.487 -0.101 0.000 1.227 160 N HN -0.027 nan 8.380 nan 0.000 0.508 161 E N 1.958 122.101 120.200 -0.095 0.000 2.233 161 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 161 E C 1.331 177.851 176.600 -0.133 0.000 1.004 161 E CA 1.003 57.340 56.400 -0.105 0.000 0.819 161 E CB 0.076 29.731 29.700 -0.074 0.000 0.738 161 E HN 0.600 nan 8.360 nan 0.000 0.478 162 L N -0.682 120.461 121.223 -0.134 0.000 2.072 162 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 162 L C 2.023 178.762 176.870 -0.218 0.000 1.079 162 L CA 1.112 55.865 54.840 -0.145 0.000 0.752 162 L CB -0.356 41.636 42.059 -0.112 0.000 0.906 162 L HN 0.042 nan 8.230 nan 0.000 0.436 163 V N -1.065 118.666 119.914 -0.305 0.000 2.759 163 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 163 V C 2.640 178.453 176.094 -0.469 0.000 1.080 163 V CA 1.005 63.016 62.300 -0.482 0.000 1.101 163 V CB -0.584 30.753 31.823 -0.810 0.000 0.698 163 V HN 0.347 nan 8.190 nan 0.000 0.477 164 R N 1.097 121.394 120.500 -0.338 0.000 2.096 164 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 164 R C 2.557 178.680 176.300 -0.295 0.000 1.134 164 R CA 1.727 57.648 56.100 -0.298 0.000 0.917 164 R CB -0.540 29.640 30.300 -0.200 0.000 0.832 164 R HN 0.437 nan 8.270 nan 0.000 0.430 165 R N 0.487 120.855 120.500 -0.220 0.000 2.133 165 R HA -0.155 4.185 4.340 -0.000 0.000 0.247 165 R C 2.117 178.287 176.300 -0.216 0.000 1.151 165 R CA 1.431 57.421 56.100 -0.184 0.000 0.971 165 R CB -1.231 28.991 30.300 -0.131 0.000 0.866 165 R HN 0.340 nan 8.270 nan 0.000 0.447 166 A N 2.041 124.706 122.820 -0.259 0.000 1.863 166 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 166 A C 2.137 179.509 177.584 -0.353 0.000 1.233 166 A CA 2.362 54.250 52.037 -0.249 0.000 0.655 166 A CB -0.958 17.868 19.000 -0.290 0.000 0.839 166 A HN 0.511 nan 8.150 nan 0.000 0.454 167 A N -3.397 118.991 122.820 -0.719 0.000 3.720 167 A HA 0.431 4.751 4.320 -0.000 0.000 0.157 167 A C 1.544 178.854 177.584 -0.457 0.000 1.736 167 A CA 1.388 52.941 52.037 -0.807 0.000 1.289 167 A CB -0.387 17.843 19.000 -1.283 0.000 1.598 167 A HN 0.805 nan 8.150 nan 0.000 0.692 168 R N -1.911 118.329 120.500 -0.433 0.000 1.373 168 R HA -0.238 4.102 4.340 -0.000 0.000 0.053 168 R C 1.439 177.606 176.300 -0.221 0.000 0.951 168 R CA 1.835 57.765 56.100 -0.283 0.000 1.972 168 R CB -1.797 28.365 30.300 -0.230 0.000 0.285 168 R HN 0.789 nan 8.270 nan 0.000 0.723 169 N N 0.398 118.983 118.700 -0.192 0.000 2.515 169 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 169 N C -0.486 174.945 175.510 -0.132 0.000 1.109 169 N CA 0.153 53.126 53.050 -0.128 0.000 0.903 169 N CB 0.081 38.517 38.487 -0.085 0.000 0.969 169 N HN 0.008 nan 8.380 nan 0.000 0.450 170 L N 2.400 123.483 121.223 -0.234 0.000 2.361 170 L HA 0.172 4.512 4.340 -0.000 0.000 0.278 170 L C -1.165 175.539 176.870 -0.277 0.000 1.113 170 L CA -1.525 53.134 54.840 -0.302 0.000 0.849 170 L CB 1.007 42.659 42.059 -0.678 0.000 1.155 170 L HN 0.015 nan 8.230 nan 0.000 0.452 171 P HA -0.184 nan 4.420 nan 0.000 0.220 171 P C 0.762 178.120 177.300 0.097 0.000 1.144 171 P CA 1.428 64.551 63.100 0.039 0.000 0.800 171 P CB -0.062 31.715 31.700 0.128 0.000 0.772 172 W N -0.689 120.630 121.300 0.032 0.000 3.330 172 W HA 0.471 5.131 4.660 -0.000 0.000 0.348 172 W C -0.826 175.720 176.519 0.045 0.000 1.205 172 W CA -0.365 57.003 57.345 0.039 0.000 1.841 172 W CB -0.493 29.000 29.460 0.055 0.000 1.084 172 W HN -0.333 nan 8.180 nan 0.000 0.665 173 V N 2.067 121.792 119.914 -0.315 0.000 2.588 173 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 173 V C -0.388 175.577 176.094 -0.215 0.000 1.042 173 V CA -0.858 61.238 62.300 -0.339 0.000 0.877 173 V CB 2.147 33.589 31.823 -0.634 0.000 0.996 173 V HN -0.216 nan 8.190 nan 0.000 0.425 174 V N 3.262 123.089 119.914 -0.145 0.000 2.304 174 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 174 V C 0.396 176.413 176.094 -0.127 0.000 1.018 174 V CA -0.258 61.974 62.300 -0.112 0.000 0.814 174 V CB 1.560 33.345 31.823 -0.063 0.000 1.021 174 V HN 0.950 nan 8.190 nan 0.000 0.440 175 T N 5.247 119.703 114.554 -0.163 0.000 2.913 175 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 175 T C -0.772 173.862 174.700 -0.110 0.000 1.029 175 T CA 0.132 62.127 62.100 -0.175 0.000 1.104 175 T CB 0.603 69.338 68.868 -0.223 0.000 0.964 175 T HN 0.505 nan 8.240 nan 0.000 0.532 176 L N 3.146 124.314 121.223 -0.092 0.000 2.700 176 L HA 0.685 5.025 4.340 -0.000 0.000 0.255 176 L C -0.895 175.956 176.870 -0.031 0.000 0.933 176 L CA -0.405 54.405 54.840 -0.050 0.000 0.920 176 L CB 1.139 43.185 42.059 -0.021 0.000 1.472 176 L HN 0.752 nan 8.230 nan 0.000 0.426 177 A N 5.123 127.931 122.820 -0.019 0.000 2.304 177 A HA 0.734 5.054 4.320 -0.000 0.000 0.271 177 A C -1.968 175.634 177.584 0.031 0.000 1.091 177 A CA -0.729 51.307 52.037 -0.002 0.000 0.812 177 A CB 0.016 19.011 19.000 -0.008 0.000 1.056 177 A HN 0.712 nan 8.150 nan 0.000 0.489 178 P HA -0.181 nan 4.420 nan 0.000 0.215 178 P C 0.523 177.871 177.300 0.080 0.000 1.153 178 P CA 1.574 64.725 63.100 0.084 0.000 0.853 178 P CB 0.144 31.901 31.700 0.094 0.000 0.788 179 E N 0.081 120.312 120.200 0.052 0.000 2.204 179 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 179 E C 2.166 178.793 176.600 0.044 0.000 0.989 179 E CA 1.323 57.748 56.400 0.042 0.000 0.824 179 E CB -1.199 28.515 29.700 0.024 0.000 0.756 179 E HN 0.330 nan 8.360 nan 0.000 0.477 180 G N 0.509 109.333 108.800 0.040 0.000 3.314 180 G HA2 0.049 4.009 3.960 -0.000 0.000 0.238 180 G HA3 0.049 4.009 3.960 -0.000 0.000 0.238 180 G C 0.008 174.941 174.900 0.056 0.000 1.184 180 G CA -0.493 44.628 45.100 0.036 0.000 0.806 180 G HN 0.105 nan 8.290 nan 0.000 0.536 181 L N 2.639 123.912 121.223 0.084 0.000 2.600 181 L HA 0.266 4.606 4.340 -0.000 0.000 0.278 181 L C 0.173 177.117 176.870 0.122 0.000 1.139 181 L CA -0.962 53.945 54.840 0.111 0.000 0.933 181 L CB -0.886 41.275 42.059 0.169 0.000 1.266 181 L HN 0.392 nan 8.230 nan 0.000 0.471 182 N N 2.562 121.325 118.700 0.106 0.000 2.485 182 N HA 0.339 5.079 4.740 -0.000 0.000 0.280 182 N C 0.603 176.196 175.510 0.138 0.000 1.205 182 N CA -0.316 52.807 53.050 0.121 0.000 0.959 182 N CB 1.146 39.691 38.487 0.097 0.000 1.206 182 N HN 0.216 nan 8.380 nan 0.000 0.545 183 V N -0.270 119.741 119.914 0.161 0.000 2.649 183 V HA -0.028 4.092 4.120 -0.000 0.000 0.248 183 V C 1.623 177.814 176.094 0.162 0.000 1.054 183 V CA 0.969 63.363 62.300 0.158 0.000 1.073 183 V CB -1.320 30.603 31.823 0.166 0.000 0.699 183 V HN 0.713 nan 8.190 nan 0.000 0.463 184 Y N 2.422 122.744 120.300 0.036 0.000 2.053 184 Y HA -0.227 4.323 4.550 0.000 0.000 0.277 184 Y C 2.218 178.133 175.900 0.024 0.000 1.159 184 Y CA 2.483 60.593 58.100 0.016 0.000 1.125 184 Y CB -0.777 37.668 38.460 -0.025 0.000 0.969 184 Y HN 0.387 nan 8.280 nan 0.000 0.492 185 D N 0.246 120.623 120.400 -0.038 0.000 2.123 185 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 185 D C 2.413 178.660 176.300 -0.088 0.000 0.992 185 D CA 1.931 55.853 54.000 -0.130 0.000 0.833 185 D CB -0.523 40.271 40.800 -0.010 0.000 0.954 185 D HN 0.484 nan 8.370 nan 0.000 0.455 186 I N 0.418 120.983 120.570 -0.009 0.000 2.264 186 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 186 I C 2.034 178.146 176.117 -0.009 0.000 1.111 186 I CA 0.771 62.079 61.300 0.012 0.000 1.382 186 I CB -0.088 37.945 38.000 0.055 0.000 1.060 186 I HN -0.073 nan 8.210 nan 0.000 0.418 187 V N 1.275 121.171 119.914 -0.030 0.000 3.306 187 V HA -0.107 4.013 4.120 -0.000 0.000 0.264 187 V C 1.810 177.849 176.094 -0.091 0.000 1.149 187 V CA 1.043 63.324 62.300 -0.031 0.000 1.143 187 V CB -0.778 31.053 31.823 0.014 0.000 0.767 187 V HN 0.532 nan 8.190 nan 0.000 0.476 188 R N 1.102 121.487 120.500 -0.192 0.000 2.515 188 R HA 0.203 4.543 4.340 -0.000 0.000 0.294 188 R C -0.184 176.054 176.300 -0.103 0.000 1.021 188 R CA 0.138 56.117 56.100 -0.202 0.000 1.081 188 R CB -0.128 29.923 30.300 -0.415 0.000 1.263 188 R HN 0.467 nan 8.270 nan 0.000 0.557 189 T N -2.606 111.917 114.554 -0.051 0.000 3.011 189 T HA 0.244 4.594 4.350 -0.000 0.000 0.303 189 T C 0.292 175.007 174.700 0.025 0.000 0.997 189 T CA -0.959 61.141 62.100 0.000 0.000 1.007 189 T CB 2.164 71.036 68.868 0.007 0.000 1.017 189 T HN 0.101 nan 8.240 nan 0.000 0.443 190 E N 1.097 121.323 120.200 0.043 0.000 2.171 190 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 190 E C 0.914 177.546 176.600 0.053 0.000 0.997 190 E CA 1.009 57.436 56.400 0.045 0.000 0.810 190 E CB 0.233 29.962 29.700 0.049 0.000 0.738 190 E HN 0.459 nan 8.360 nan 0.000 0.467 191 R N -0.005 120.539 120.500 0.074 0.000 2.807 191 R HA 0.488 4.828 4.340 -0.000 0.000 0.276 191 R C -1.658 174.691 176.300 0.081 0.000 0.979 191 R CA -0.568 55.580 56.100 0.080 0.000 0.928 191 R CB 1.304 31.670 30.300 0.109 0.000 1.191 191 R HN -0.029 nan 8.270 nan 0.000 0.471 192 L N 4.191 125.454 121.223 0.067 0.000 2.342 192 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 192 L C -1.426 175.484 176.870 0.067 0.000 0.997 192 L CA -0.871 54.005 54.840 0.060 0.000 0.838 192 L CB 1.813 43.892 42.059 0.033 0.000 1.224 192 L HN 0.403 nan 8.230 nan 0.000 0.416 193 V N 6.013 125.994 119.914 0.112 0.000 2.370 193 V HA 0.487 4.607 4.120 -0.000 0.000 0.283 193 V C 0.149 176.324 176.094 0.136 0.000 1.023 193 V CA -0.242 62.145 62.300 0.144 0.000 0.857 193 V CB 1.698 33.690 31.823 0.282 0.000 0.985 193 V HN 0.736 nan 8.190 nan 0.000 0.443 194 M N 3.291 122.934 119.600 0.072 0.000 2.535 194 M HA 0.454 4.934 4.480 -0.000 0.000 0.314 194 M C -0.538 175.802 176.300 0.067 0.000 1.153 194 M CA -0.689 54.667 55.300 0.093 0.000 0.924 194 M CB 2.146 34.807 32.600 0.102 0.000 1.710 194 M HN 0.565 nan 8.290 nan 0.000 0.451 195 D N 1.349 121.835 120.400 0.143 0.000 2.368 195 D HA 0.111 4.751 4.640 -0.000 0.000 0.240 195 D C 0.511 176.864 176.300 0.088 0.000 1.169 195 D CA 0.071 54.142 54.000 0.118 0.000 0.906 195 D CB 1.228 42.144 40.800 0.194 0.000 1.187 195 D HN 0.617 nan 8.370 nan 0.000 0.435 196 L N 1.659 122.903 121.223 0.035 0.000 2.131 196 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 196 L C 1.516 178.478 176.870 0.153 0.000 1.087 196 L CA 0.760 55.642 54.840 0.071 0.000 0.767 196 L CB -0.033 42.015 42.059 -0.018 0.000 0.917 196 L HN 0.446 nan 8.230 nan 0.000 0.441 197 D N 0.154 120.623 120.400 0.115 0.000 2.218 197 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 197 D C 2.007 178.392 176.300 0.141 0.000 0.976 197 D CA 1.254 55.323 54.000 0.115 0.000 0.853 197 D CB 0.230 41.082 40.800 0.087 0.000 0.939 197 D HN 0.380 nan 8.370 nan 0.000 0.481 198 A N 0.259 123.180 122.820 0.169 0.000 1.898 198 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 198 A C 1.904 179.648 177.584 0.266 0.000 1.183 198 A CA 0.388 52.537 52.037 0.186 0.000 0.622 198 A CB -1.004 18.101 19.000 0.175 0.000 0.824 198 A HN 0.227 nan 8.150 nan 0.000 0.444 199 W N 1.094 122.446 121.300 0.087 0.000 2.632 199 W HA -0.019 4.641 4.660 -0.000 0.000 0.248 199 W C 1.914 178.550 176.519 0.195 0.000 1.259 199 W CA 1.197 58.615 57.345 0.122 0.000 1.288 199 W CB 0.211 29.705 29.460 0.056 0.000 1.136 199 W HN 0.336 nan 8.180 nan 0.000 0.640 200 E N -0.347 119.998 120.200 0.241 0.000 2.012 200 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 200 E C 2.285 178.923 176.600 0.063 0.000 0.977 200 E CA 1.308 57.787 56.400 0.132 0.000 0.832 200 E CB -1.195 28.577 29.700 0.120 0.000 0.790 200 E HN 0.002 nan 8.360 nan 0.000 0.466 201 V N 1.620 121.579 119.914 0.074 0.000 2.764 201 V HA -0.243 3.877 4.120 -0.000 0.000 0.261 201 V C 2.170 178.273 176.094 0.015 0.000 1.108 201 V CA 1.907 64.229 62.300 0.036 0.000 1.129 201 V CB -0.605 31.249 31.823 0.052 0.000 0.701 201 V HN 0.327 nan 8.190 nan 0.000 0.495 202 F N 0.482 120.369 119.950 -0.105 0.000 2.146 202 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 202 F C 2.324 177.981 175.800 -0.239 0.000 1.096 202 F CA 1.880 59.776 58.000 -0.174 0.000 1.275 202 F CB -0.264 38.567 39.000 -0.281 0.000 1.008 202 F HN 0.198 nan 8.300 nan 0.000 0.480 203 Q N 1.006 120.609 119.800 -0.329 0.000 1.967 203 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 203 Q C 2.033 177.836 176.000 -0.327 0.000 0.985 203 Q CA 1.776 57.343 55.803 -0.395 0.000 0.839 203 Q CB -1.317 27.286 28.738 -0.226 0.000 0.906 203 Q HN 0.491 nan 8.270 nan 0.000 0.423 204 N N 1.052 119.636 118.700 -0.194 0.000 2.182 204 N HA -0.220 4.520 4.740 -0.000 0.000 0.192 204 N C 1.249 176.655 175.510 -0.173 0.000 1.007 204 N CA 0.911 53.875 53.050 -0.143 0.000 0.873 204 N CB -0.279 38.157 38.487 -0.084 0.000 0.998 204 N HN 0.225 nan 8.380 nan 0.000 0.436 205 R N 0.800 121.157 120.500 -0.239 0.000 3.192 205 R HA 0.171 4.511 4.340 -0.000 0.000 0.264 205 R C -0.642 175.471 176.300 -0.312 0.000 1.464 205 R CA 0.113 56.075 56.100 -0.231 0.000 1.309 205 R CB -0.193 29.987 30.300 -0.201 0.000 1.283 205 R HN 0.032 nan 8.270 nan 0.000 0.584 206 I N -1.582 118.810 120.570 -0.296 0.000 3.102 206 I HA 0.289 4.459 4.170 -0.000 0.000 0.310 206 I C 0.224 176.237 176.117 -0.173 0.000 1.246 206 I CA -0.897 60.236 61.300 -0.279 0.000 0.979 206 I CB 1.996 39.753 38.000 -0.405 0.000 1.267 206 I HN 0.105 nan 8.210 nan 0.000 0.451 207 G N 1.356 110.079 108.800 -0.128 0.000 5.001 207 G HA2 0.648 4.608 3.960 -0.000 0.000 0.304 207 G HA3 0.648 4.608 3.960 -0.000 0.000 0.304 207 G C -0.120 174.742 174.900 -0.063 0.000 1.400 207 G CA -0.146 44.903 45.100 -0.086 0.000 1.029 207 G HN 1.076 nan 8.290 nan 0.000 0.584 208 G N 0.000 108.762 108.800 -0.063 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925