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 3hvu_1_B DATA FIRST_RESID -5 DATA SEQUENCE YFQSNAMMNQ DIEKVLISEE QIQEKVLELG AIIAEDYKNT VPLAIGVLKG DATA SEQUENCE AMPFMADLLK RTDTYLEMDF MAVSSYGHST VSTGEVKILK DLDTSVEGRD DATA SEQUENCE ILIVEDIIDS GLTLSYLVDL FKYRKAKSVK IVTLLDKPTG RKVDLKADYV DATA SEQUENCE GFTVPHEFVV GYGLDYKEQY RNLPYVGVLK PSVYS 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 -5 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.981 175.900 0.134 0.000 1.272 -5 Y CA 0.000 58.152 58.100 0.087 0.000 1.940 -5 Y CB 0.000 38.487 38.460 0.044 0.000 1.050 -4 F N 6.910 126.580 119.950 -0.466 0.000 2.444 -4 F HA 0.627 3.560 4.527 -2.657 0.000 0.342 -4 F C -0.889 174.552 175.800 -0.598 0.000 1.121 -4 F CA -0.081 57.672 58.000 -0.413 0.000 0.997 -4 F CB 1.207 40.091 39.000 -0.193 0.000 1.130 -4 F HN 0.571 nan 8.300 nan 0.000 0.454 -3 Q N 3.550 122.654 119.800 -1.160 0.000 2.378 -3 Q HA 0.777 3.523 4.340 -2.657 0.000 0.276 -3 Q C -0.989 174.337 176.000 -1.124 0.000 1.083 -3 Q CA -1.040 54.217 55.803 -0.911 0.000 0.856 -3 Q CB 2.339 30.767 28.738 -0.516 0.000 1.383 -3 Q HN 0.826 nan 8.270 nan 0.000 0.458 -2 S N -0.420 114.918 115.700 -0.604 0.000 2.694 -2 S HA 0.306 3.182 4.470 -2.657 0.000 0.273 -2 S C -1.243 173.252 174.600 -0.174 0.000 1.180 -2 S CA -0.986 56.979 58.200 -0.391 0.000 0.864 -2 S CB 0.594 63.631 63.200 -0.271 0.000 1.198 -2 S HN 0.568 nan 8.310 nan 0.000 0.499 -1 N N 0.820 119.467 118.700 -0.087 0.000 2.518 -1 N HA 0.582 3.727 4.740 -2.657 0.000 0.266 -1 N C -0.044 175.454 175.510 -0.020 0.000 1.196 -1 N CA 0.477 53.500 53.050 -0.045 0.000 0.947 -1 N CB 1.044 39.517 38.487 -0.022 0.000 1.098 -1 N HN 0.977 nan 8.380 nan 0.000 0.450 0 A N 3.088 125.901 122.820 -0.012 0.000 2.425 0 A HA 0.431 3.157 4.320 -2.657 0.000 0.249 0 A C -0.257 177.343 177.584 0.026 0.000 1.084 0 A CA -0.048 51.995 52.037 0.011 0.000 0.781 0 A CB 0.125 19.134 19.000 0.014 0.000 1.019 0 A HN 0.636 nan 8.150 nan 0.000 0.490 1 M N 3.100 122.730 119.600 0.048 0.000 2.321 1 M HA 0.294 3.180 4.480 -2.657 0.000 0.315 1 M C 0.851 177.210 176.300 0.100 0.000 1.052 1 M CA -0.379 54.960 55.300 0.065 0.000 0.936 1 M CB 1.347 33.989 32.600 0.069 0.000 1.639 1 M HN 0.869 nan 8.290 nan 0.000 0.433 2 M N 1.721 121.390 119.600 0.116 0.000 2.143 2 M HA -0.299 2.586 4.480 -2.657 0.000 0.258 2 M C 1.499 177.942 176.300 0.239 0.000 1.071 2 M CA 2.402 57.829 55.300 0.211 0.000 1.088 2 M CB -0.745 31.982 32.600 0.211 0.000 1.360 2 M HN 0.836 nan 8.290 nan 0.000 0.404 3 N N 0.008 118.822 118.700 0.189 0.000 2.205 3 N HA -0.222 2.924 4.740 -2.657 0.000 0.186 3 N C 1.530 177.113 175.510 0.122 0.000 1.015 3 N CA 1.297 54.452 53.050 0.175 0.000 0.862 3 N CB -0.553 38.018 38.487 0.140 0.000 0.986 3 N HN 0.343 nan 8.380 nan 0.000 0.429 4 Q N 0.078 119.942 119.800 0.107 0.000 2.234 4 Q HA -0.116 2.630 4.340 -2.657 0.000 0.206 4 Q C 0.622 176.667 176.000 0.075 0.000 0.980 4 Q CA 1.215 57.065 55.803 0.079 0.000 0.869 4 Q CB -0.248 28.535 28.738 0.074 0.000 0.912 4 Q HN 0.604 nan 8.270 nan 0.000 0.436 5 D N -0.502 119.964 120.400 0.111 0.000 2.355 5 D HA 0.020 3.066 4.640 -2.657 0.000 0.218 5 D C 0.250 176.555 176.300 0.008 0.000 1.004 5 D CA 0.215 54.261 54.000 0.078 0.000 0.880 5 D CB 0.451 41.362 40.800 0.186 0.000 0.911 5 D HN 0.117 nan 8.370 nan 0.000 0.528 6 I N 1.162 121.759 120.570 0.046 0.000 2.321 6 I HA 0.088 2.664 4.170 -2.657 0.000 0.291 6 I C 1.592 177.720 176.117 0.018 0.000 0.998 6 I CA -0.296 61.026 61.300 0.036 0.000 1.227 6 I CB 1.558 39.640 38.000 0.137 0.000 1.368 6 I HN -0.087 nan 8.210 nan 0.000 0.466 7 E N 5.824 126.024 120.200 -0.000 0.000 2.107 7 E HA -0.061 2.695 4.350 -2.657 0.000 0.191 7 E C 0.496 177.089 176.600 -0.011 0.000 0.982 7 E CA 0.999 57.395 56.400 -0.007 0.000 0.809 7 E CB 0.643 30.338 29.700 -0.009 0.000 0.756 7 E HN 0.578 nan 8.360 nan 0.000 0.459 8 K N -0.509 119.886 120.400 -0.008 0.000 2.578 8 K HA 0.198 2.924 4.320 -2.657 0.000 0.269 8 K C -1.705 174.873 176.600 -0.036 0.000 0.941 8 K CA -0.631 55.636 56.287 -0.033 0.000 0.847 8 K CB 1.986 34.470 32.500 -0.028 0.000 1.397 8 K HN -0.102 nan 8.250 nan 0.000 0.422 9 V N 5.085 124.938 119.914 -0.103 0.000 2.455 9 V HA 0.069 2.595 4.120 -2.657 0.000 0.273 9 V C 1.176 177.221 176.094 -0.081 0.000 1.045 9 V CA -0.236 61.984 62.300 -0.133 0.000 0.976 9 V CB 0.922 32.567 31.823 -0.297 0.000 0.993 9 V HN 0.751 nan 8.190 nan 0.000 0.475 10 L N 6.511 127.707 121.223 -0.044 0.000 2.102 10 L HA 0.363 3.109 4.340 -2.657 0.000 0.202 10 L C 0.621 177.401 176.870 -0.150 0.000 1.076 10 L CA 1.763 56.554 54.840 -0.081 0.000 0.761 10 L CB 0.268 42.286 42.059 -0.067 0.000 0.921 10 L HN 0.512 nan 8.230 nan 0.000 0.444 11 I N 0.243 120.706 120.570 -0.179 0.000 2.468 11 I HA 0.238 2.813 4.170 -2.657 0.000 0.284 11 I C -0.065 175.936 176.117 -0.193 0.000 1.038 11 I CA -0.612 60.496 61.300 -0.320 0.000 1.083 11 I CB 1.611 39.238 38.000 -0.622 0.000 1.223 11 I HN 0.096 nan 8.210 nan 0.000 0.443 12 S N 3.485 119.089 115.700 -0.160 0.000 2.600 12 S HA 0.129 3.005 4.470 -2.657 0.000 0.265 12 S C 1.070 175.628 174.600 -0.070 0.000 1.325 12 S CA -0.314 57.830 58.200 -0.094 0.000 1.002 12 S CB 1.632 64.776 63.200 -0.092 0.000 0.921 12 S HN 0.795 nan 8.310 nan 0.000 0.554 13 E N 0.595 120.794 120.200 -0.001 0.000 2.085 13 E HA -0.272 2.484 4.350 -2.657 0.000 0.194 13 E C 1.897 178.489 176.600 -0.013 0.000 0.994 13 E CA 1.589 57.985 56.400 -0.006 0.000 0.801 13 E CB -0.227 29.513 29.700 0.066 0.000 0.743 13 E HN 0.892 nan 8.360 nan 0.000 0.453 14 E N 0.084 120.283 120.200 -0.003 0.000 2.085 14 E HA -0.271 2.484 4.350 -2.657 0.000 0.194 14 E C 2.158 178.776 176.600 0.030 0.000 0.994 14 E CA 1.428 57.836 56.400 0.013 0.000 0.801 14 E CB 0.026 29.730 29.700 0.007 0.000 0.743 14 E HN 0.370 nan 8.360 nan 0.000 0.453 15 Q N 0.072 119.882 119.800 0.017 0.000 2.079 15 Q HA -0.131 2.615 4.340 -2.657 0.000 0.200 15 Q C 2.362 178.477 176.000 0.191 0.000 0.974 15 Q CA 1.502 57.359 55.803 0.090 0.000 0.840 15 Q CB -0.044 28.696 28.738 0.004 0.000 0.898 15 Q HN 0.410 nan 8.270 nan 0.000 0.430 16 I N 0.672 121.269 120.570 0.046 0.000 2.226 16 I HA -0.300 2.276 4.170 -2.657 0.000 0.245 16 I C 2.352 178.541 176.117 0.119 0.000 1.100 16 I CA 0.916 62.255 61.300 0.066 0.000 1.374 16 I CB -0.263 37.565 38.000 -0.286 0.000 1.057 16 I HN 0.233 nan 8.210 nan 0.000 0.413 17 Q N 0.761 120.603 119.800 0.071 0.000 2.084 17 Q HA -0.203 2.542 4.340 -2.657 0.000 0.202 17 Q C 2.043 178.099 176.000 0.094 0.000 0.978 17 Q CA 1.523 57.379 55.803 0.089 0.000 0.844 17 Q CB -0.376 28.403 28.738 0.067 0.000 0.898 17 Q HN 0.596 nan 8.270 nan 0.000 0.426 18 E N 0.472 120.727 120.200 0.092 0.000 2.110 18 E HA -0.188 2.568 4.350 -2.657 0.000 0.193 18 E C 1.923 178.569 176.600 0.076 0.000 0.988 18 E CA 0.991 57.437 56.400 0.077 0.000 0.804 18 E CB 0.029 29.772 29.700 0.071 0.000 0.745 18 E HN 0.019 nan 8.360 nan 0.000 0.458 19 K N 0.929 121.394 120.400 0.109 0.000 2.103 19 K HA -0.078 2.648 4.320 -2.657 0.000 0.204 19 K C 1.858 178.515 176.600 0.095 0.000 1.052 19 K CA 0.690 57.004 56.287 0.045 0.000 0.945 19 K CB -0.240 32.238 32.500 -0.037 0.000 0.722 19 K HN -0.058 nan 8.250 nan 0.000 0.443 20 V N 1.141 121.152 119.914 0.162 0.000 2.427 20 V HA -0.183 2.343 4.120 -2.657 0.000 0.248 20 V C 2.266 178.408 176.094 0.079 0.000 1.051 20 V CA 1.661 64.063 62.300 0.171 0.000 1.048 20 V CB -0.403 31.544 31.823 0.207 0.000 0.666 20 V HN 0.369 nan 8.190 nan 0.000 0.456 21 L N -0.084 121.177 121.223 0.064 0.000 2.046 21 L HA -0.198 2.548 4.340 -2.657 0.000 0.208 21 L C 2.595 179.480 176.870 0.024 0.000 1.077 21 L CA 2.113 56.975 54.840 0.036 0.000 0.747 21 L CB -0.224 41.856 42.059 0.036 0.000 0.896 21 L HN 0.453 nan 8.230 nan 0.000 0.432 22 E N 0.003 120.220 120.200 0.029 0.000 2.047 22 E HA -0.239 2.517 4.350 -2.657 0.000 0.191 22 E C 2.312 178.925 176.600 0.022 0.000 0.987 22 E CA 1.344 57.756 56.400 0.021 0.000 0.799 22 E CB -0.117 29.590 29.700 0.011 0.000 0.752 22 E HN 0.562 nan 8.360 nan 0.000 0.449 23 L N 0.132 121.373 121.223 0.030 0.000 2.093 23 L HA -0.070 2.676 4.340 -2.657 0.000 0.208 23 L C 2.654 179.493 176.870 -0.052 0.000 1.085 23 L CA 1.095 55.945 54.840 0.018 0.000 0.755 23 L CB -0.603 41.499 42.059 0.072 0.000 0.904 23 L HN 0.304 nan 8.230 nan 0.000 0.435 24 G N -0.379 108.396 108.800 -0.043 0.000 2.422 24 G HA2 -0.217 2.149 3.960 -2.657 0.000 0.218 24 G HA3 -0.217 2.149 3.960 -2.657 0.000 0.218 24 G C 1.768 176.637 174.900 -0.051 0.000 1.146 24 G CA 0.781 45.837 45.100 -0.073 0.000 0.769 24 G HN 0.459 nan 8.290 nan 0.000 0.547 25 A N 0.605 123.413 122.820 -0.020 0.000 1.930 25 A HA 0.123 2.848 4.320 -2.657 0.000 0.217 25 A C 2.380 179.969 177.584 0.008 0.000 1.175 25 A CA 1.078 53.113 52.037 -0.004 0.000 0.627 25 A CB -0.278 18.726 19.000 0.007 0.000 0.815 25 A HN 0.373 nan 8.150 nan 0.000 0.443 26 I N -0.052 120.527 120.570 0.014 0.000 2.202 26 I HA -0.208 2.368 4.170 -2.657 0.000 0.242 26 I C 2.160 178.302 176.117 0.042 0.000 1.091 26 I CA 0.827 62.159 61.300 0.054 0.000 1.368 26 I CB -0.263 37.806 38.000 0.115 0.000 1.058 26 I HN 0.225 nan 8.210 nan 0.000 0.410 27 I N 1.209 121.732 120.570 -0.078 0.000 2.226 27 I HA -0.273 2.303 4.170 -2.657 0.000 0.245 27 I C 2.885 179.063 176.117 0.101 0.000 1.100 27 I CA 1.734 62.990 61.300 -0.074 0.000 1.374 27 I CB -1.602 36.236 38.000 -0.270 0.000 1.057 27 I HN 0.185 nan 8.210 nan 0.000 0.413 28 A N 0.485 123.321 122.820 0.028 0.000 1.908 28 A HA -0.263 2.463 4.320 -2.657 0.000 0.218 28 A C 2.304 179.934 177.584 0.076 0.000 1.181 28 A CA 2.096 54.161 52.037 0.047 0.000 0.627 28 A CB -0.620 18.384 19.000 0.006 0.000 0.818 28 A HN 0.419 nan 8.150 nan 0.000 0.445 29 E N 0.585 120.819 120.200 0.058 0.000 2.051 29 E HA -0.189 2.567 4.350 -2.657 0.000 0.192 29 E C 1.318 177.944 176.600 0.043 0.000 0.991 29 E CA 1.775 58.203 56.400 0.048 0.000 0.799 29 E CB -0.333 29.391 29.700 0.040 0.000 0.748 29 E HN 0.530 nan 8.360 nan 0.000 0.449 30 D N -1.017 119.417 120.400 0.057 0.000 2.218 30 D HA -0.148 2.898 4.640 -2.657 0.000 0.204 30 D C 0.500 176.673 176.300 -0.211 0.000 0.976 30 D CA 0.992 54.959 54.000 -0.054 0.000 0.853 30 D CB -0.069 40.721 40.800 -0.016 0.000 0.939 30 D HN 0.370 nan 8.370 nan 0.000 0.481 31 Y N 0.056 120.367 120.300 0.017 0.000 2.696 31 Y HA 0.150 3.105 4.550 -2.657 0.000 0.260 31 Y C 1.617 177.526 175.900 0.015 0.000 1.165 31 Y CA -0.508 57.598 58.100 0.011 0.000 1.189 31 Y CB 0.270 38.726 38.460 -0.007 0.000 1.180 31 Y HN -0.086 nan 8.280 nan 0.000 0.538 32 K N -0.513 119.953 120.400 0.110 0.000 2.209 32 K HA -0.143 2.583 4.320 -2.657 0.000 0.204 32 K C 0.342 176.988 176.600 0.076 0.000 1.048 32 K CA 2.097 58.437 56.287 0.090 0.000 0.940 32 K CB -0.284 32.250 32.500 0.056 0.000 0.729 32 K HN 0.304 nan 8.250 nan 0.000 0.451 33 N N 0.155 118.885 118.700 0.050 0.000 2.251 33 N HA 0.032 3.178 4.740 -2.657 0.000 0.217 33 N C -0.941 174.587 175.510 0.029 0.000 1.124 33 N CA -0.101 52.965 53.050 0.027 0.000 0.843 33 N CB 1.280 39.770 38.487 0.005 0.000 1.024 33 N HN 0.119 nan 8.380 nan 0.000 0.501 34 T N -0.120 114.475 114.554 0.068 0.000 2.889 34 T HA 0.279 3.035 4.350 -2.657 0.000 0.315 34 T C -1.514 173.243 174.700 0.095 0.000 1.291 34 T CA -0.747 61.394 62.100 0.068 0.000 1.028 34 T CB 1.211 70.132 68.868 0.088 0.000 1.235 34 T HN -0.105 nan 8.240 nan 0.000 0.491 35 V N 3.654 123.598 119.914 0.050 0.000 2.320 35 V HA 0.662 3.188 4.120 -2.657 0.000 0.265 35 V C -2.338 173.762 176.094 0.010 0.000 1.048 35 V CA -1.766 60.559 62.300 0.041 0.000 0.865 35 V CB 0.094 31.930 31.823 0.021 0.000 1.043 35 V HN 0.680 nan 8.190 nan 0.000 0.474 36 P HA 0.346 nan 4.420 nan 0.000 0.276 36 P C -0.835 176.376 177.300 -0.149 0.000 1.252 36 P CA -0.621 62.425 63.100 -0.090 0.000 0.802 36 P CB 1.954 33.473 31.700 -0.302 0.000 1.035 37 L N 1.534 122.658 121.223 -0.166 0.000 2.264 37 L HA 0.546 3.291 4.340 -2.657 0.000 0.287 37 L C -0.312 176.409 176.870 -0.248 0.000 1.039 37 L CA -0.752 53.969 54.840 -0.198 0.000 0.829 37 L CB -0.110 41.831 42.059 -0.197 0.000 1.211 37 L HN 0.413 nan 8.230 nan 0.000 0.427 38 A N 7.072 129.732 122.820 -0.266 0.000 2.269 38 A HA 0.663 3.388 4.320 -2.657 0.000 0.302 38 A C -0.370 177.028 177.584 -0.311 0.000 1.266 38 A CA -0.325 51.544 52.037 -0.279 0.000 0.894 38 A CB -0.181 18.650 19.000 -0.282 0.000 1.147 38 A HN 0.708 nan 8.150 nan 0.000 0.537 39 I N 2.398 122.816 120.570 -0.253 0.000 2.433 39 I HA 0.541 3.117 4.170 -2.657 0.000 0.292 39 I C 0.679 176.721 176.117 -0.124 0.000 1.001 39 I CA -0.509 60.645 61.300 -0.244 0.000 1.119 39 I CB 2.361 40.259 38.000 -0.169 0.000 1.289 39 I HN 0.680 nan 8.210 nan 0.000 0.438 40 G N 4.940 113.670 108.800 -0.116 0.000 2.461 40 G HA2 0.593 2.959 3.960 -2.657 0.000 0.323 40 G HA3 0.593 2.959 3.960 -2.657 0.000 0.323 40 G C -0.969 174.056 174.900 0.208 0.000 1.229 40 G CA -0.410 44.752 45.100 0.103 0.000 0.941 40 G HN 0.319 nan 8.290 nan 0.000 0.477 41 V N 3.546 123.566 119.914 0.176 0.000 2.383 41 V HA 0.258 2.784 4.120 -2.657 0.000 0.275 41 V C 0.664 176.840 176.094 0.136 0.000 1.036 41 V CA -0.578 61.818 62.300 0.159 0.000 0.889 41 V CB 0.894 32.793 31.823 0.126 0.000 0.985 41 V HN 0.574 nan 8.190 nan 0.000 0.459 42 L N 4.969 126.265 121.223 0.122 0.000 2.483 42 L HA 0.193 2.938 4.340 -2.657 0.000 0.276 42 L C 1.269 178.159 176.870 0.033 0.000 1.213 42 L CA 0.238 55.111 54.840 0.055 0.000 0.843 42 L CB 0.299 42.364 42.059 0.010 0.000 1.107 42 L HN 0.680 nan 8.230 nan 0.000 0.487 43 K N 1.535 121.943 120.400 0.013 0.000 2.367 43 K HA 0.094 2.820 4.320 -2.657 0.000 0.195 43 K C 1.851 178.454 176.600 0.005 0.000 1.060 43 K CA 0.558 56.842 56.287 -0.006 0.000 1.022 43 K CB 0.381 32.867 32.500 -0.023 0.000 0.894 43 K HN 0.881 nan 8.250 nan 0.000 0.540 44 G N 1.699 110.512 108.800 0.022 0.000 2.450 44 G HA2 -0.268 2.097 3.960 -2.657 0.000 0.220 44 G HA3 -0.268 2.097 3.960 -2.657 0.000 0.220 44 G C 1.530 176.454 174.900 0.041 0.000 1.130 44 G CA 1.011 46.126 45.100 0.025 0.000 0.760 44 G HN 0.315 nan 8.290 nan 0.000 0.557 45 A N 0.178 123.045 122.820 0.079 0.000 2.168 45 A HA 0.217 2.943 4.320 -2.657 0.000 0.215 45 A C 2.162 179.808 177.584 0.104 0.000 1.152 45 A CA 1.338 53.455 52.037 0.134 0.000 0.716 45 A CB -0.304 18.794 19.000 0.164 0.000 0.794 45 A HN 0.336 nan 8.150 nan 0.000 0.465 46 M N 0.568 120.194 119.600 0.044 0.000 2.082 46 M HA -0.111 2.774 4.480 -2.657 0.000 0.258 46 M C -0.917 175.346 176.300 -0.062 0.000 1.071 46 M CA 2.195 57.498 55.300 0.006 0.000 1.103 46 M CB -1.702 30.869 32.600 -0.047 0.000 1.307 46 M HN 0.148 nan 8.290 nan 0.000 0.409 47 P HA -0.167 nan 4.420 nan 0.000 0.215 47 P C 1.616 178.711 177.300 -0.342 0.000 1.153 47 P CA 1.222 64.120 63.100 -0.336 0.000 0.853 47 P CB -0.522 30.805 31.700 -0.623 0.000 0.788 48 F N -0.031 119.632 119.950 -0.479 0.000 2.102 48 F HA -0.121 2.812 4.527 -2.657 0.000 0.298 48 F C 2.347 178.147 175.800 -0.001 0.000 1.105 48 F CA 1.415 59.345 58.000 -0.116 0.000 1.239 48 F CB -0.963 38.070 39.000 0.054 0.000 0.991 48 F HN -0.240 nan 8.300 nan 0.000 0.474 49 M N 0.024 119.533 119.600 -0.151 0.000 2.149 49 M HA -0.152 2.734 4.480 -2.657 0.000 0.261 49 M C 2.210 178.409 176.300 -0.169 0.000 1.064 49 M CA 2.012 57.169 55.300 -0.237 0.000 1.102 49 M CB -0.381 32.191 32.600 -0.048 0.000 1.369 49 M HN 0.246 nan 8.290 nan 0.000 0.408 50 A N 0.400 123.174 122.820 -0.077 0.000 1.858 50 A HA -0.206 2.519 4.320 -2.657 0.000 0.216 50 A C 1.739 179.293 177.584 -0.051 0.000 1.190 50 A CA 2.180 54.191 52.037 -0.043 0.000 0.617 50 A CB -1.024 17.965 19.000 -0.020 0.000 0.827 50 A HN 0.557 nan 8.150 nan 0.000 0.443 51 D N -0.625 119.764 120.400 -0.019 0.000 2.144 51 D HA -0.101 2.945 4.640 -2.657 0.000 0.200 51 D C 1.866 178.141 176.300 -0.042 0.000 0.978 51 D CA 1.157 55.178 54.000 0.036 0.000 0.833 51 D CB -0.353 40.568 40.800 0.203 0.000 0.961 51 D HN 0.315 nan 8.370 nan 0.000 0.470 52 L N 0.674 121.782 121.223 -0.193 0.000 1.994 52 L HA -0.094 2.652 4.340 -2.657 0.000 0.208 52 L C 2.211 178.957 176.870 -0.207 0.000 1.071 52 L CA 1.429 56.098 54.840 -0.285 0.000 0.745 52 L CB -0.588 41.067 42.059 -0.673 0.000 0.892 52 L HN 0.002 nan 8.230 nan 0.000 0.431 53 L N -0.813 120.285 121.223 -0.210 0.000 2.131 53 L HA -0.228 2.518 4.340 -2.657 0.000 0.210 53 L C 2.511 179.313 176.870 -0.114 0.000 1.092 53 L CA 1.283 56.024 54.840 -0.165 0.000 0.759 53 L CB -0.649 41.313 42.059 -0.161 0.000 0.903 53 L HN 0.270 nan 8.230 nan 0.000 0.435 54 K N -0.163 120.187 120.400 -0.085 0.000 2.209 54 K HA -0.094 2.631 4.320 -2.657 0.000 0.204 54 K C 1.718 178.287 176.600 -0.052 0.000 1.048 54 K CA 0.893 57.146 56.287 -0.057 0.000 0.940 54 K CB 0.064 32.547 32.500 -0.029 0.000 0.729 54 K HN 0.187 nan 8.250 nan 0.000 0.451 55 R N 0.209 120.677 120.500 -0.054 0.000 2.359 55 R HA 0.085 2.831 4.340 -2.657 0.000 0.231 55 R C -0.074 176.192 176.300 -0.056 0.000 0.913 55 R CA 0.324 56.400 56.100 -0.040 0.000 1.075 55 R CB 0.647 30.936 30.300 -0.018 0.000 1.087 55 R HN -0.055 nan 8.270 nan 0.000 0.515 56 T N 1.603 116.108 114.554 -0.081 0.000 3.029 56 T HA 0.057 2.813 4.350 -2.657 0.000 0.346 56 T C -0.350 174.300 174.700 -0.084 0.000 1.211 56 T CA -0.433 61.613 62.100 -0.089 0.000 1.009 56 T CB 1.086 69.876 68.868 -0.130 0.000 1.084 56 T HN -0.087 nan 8.240 nan 0.000 0.536 57 D N 3.059 123.420 120.400 -0.065 0.000 2.608 57 D HA 0.202 3.247 4.640 -2.657 0.000 0.224 57 D C -0.032 176.226 176.300 -0.071 0.000 1.123 57 D CA 0.377 54.332 54.000 -0.075 0.000 1.030 57 D CB -0.005 40.763 40.800 -0.054 0.000 1.093 57 D HN 0.407 nan 8.370 nan 0.000 0.497 58 T N 1.181 115.681 114.554 -0.090 0.000 2.840 58 T HA 0.250 3.006 4.350 -2.657 0.000 0.317 58 T C -1.161 173.496 174.700 -0.071 0.000 1.401 58 T CA -0.615 61.462 62.100 -0.038 0.000 1.028 58 T CB 0.262 69.156 68.868 0.044 0.000 1.317 58 T HN -0.005 nan 8.240 nan 0.000 0.495 59 Y N 3.231 123.516 120.300 -0.026 0.000 2.544 59 Y HA 0.470 3.425 4.550 -2.657 0.000 0.330 59 Y C 0.478 176.346 175.900 -0.054 0.000 1.136 59 Y CA -0.000 58.079 58.100 -0.035 0.000 1.417 59 Y CB 0.314 38.760 38.460 -0.023 0.000 1.229 59 Y HN 0.525 nan 8.280 nan 0.000 0.532 60 L N 0.111 121.364 121.223 0.050 0.000 2.671 60 L HA 0.659 3.405 4.340 -2.657 0.000 0.259 60 L C -1.216 175.624 176.870 -0.050 0.000 1.021 60 L CA -1.415 53.407 54.840 -0.031 0.000 0.871 60 L CB 2.135 44.126 42.059 -0.113 0.000 1.472 60 L HN 0.461 nan 8.230 nan 0.000 0.410 61 E N 1.109 121.256 120.200 -0.089 0.000 2.199 61 E HA 0.704 3.460 4.350 -2.657 0.000 0.269 61 E C -1.434 175.066 176.600 -0.166 0.000 0.899 61 E CA -0.811 55.529 56.400 -0.100 0.000 0.772 61 E CB 1.582 31.231 29.700 -0.086 0.000 1.155 61 E HN 0.752 nan 8.360 nan 0.000 0.408 62 M N 2.874 122.366 119.600 -0.180 0.000 2.423 62 M HA 0.413 3.298 4.480 -2.657 0.000 0.335 62 M C -0.627 175.439 176.300 -0.390 0.000 1.177 62 M CA -0.603 54.508 55.300 -0.315 0.000 1.038 62 M CB 1.572 34.006 32.600 -0.277 0.000 1.641 62 M HN 0.463 nan 8.290 nan 0.000 0.455 63 D N 0.875 120.882 120.400 -0.656 0.000 2.615 63 D HA 0.644 3.689 4.640 -2.657 0.000 0.267 63 D C -1.941 173.809 176.300 -0.916 0.000 1.236 63 D CA -0.206 53.468 54.000 -0.542 0.000 0.839 63 D CB 1.945 42.598 40.800 -0.244 0.000 1.380 63 D HN 0.378 nan 8.370 nan 0.000 0.433 64 F N -0.036 119.907 119.950 -0.011 0.000 2.619 64 F HA 0.560 3.493 4.527 -2.658 0.000 0.308 64 F C 0.013 175.832 175.800 0.031 0.000 1.097 64 F CA -0.734 57.271 58.000 0.009 0.000 0.953 64 F CB 1.867 40.867 39.000 0.001 0.000 1.287 64 F HN 0.025 nan 8.300 nan 0.000 0.446 65 M N 1.798 121.541 119.600 0.238 0.000 2.662 65 M HA 0.833 3.719 4.480 -2.657 0.000 0.310 65 M C -1.037 175.348 176.300 0.143 0.000 1.204 65 M CA -0.936 54.470 55.300 0.176 0.000 0.891 65 M CB 2.546 35.257 32.600 0.185 0.000 1.732 65 M HN 0.699 nan 8.290 nan 0.000 0.467 66 A N 1.721 124.599 122.820 0.097 0.000 2.356 66 A HA 0.859 3.584 4.320 -2.657 0.000 0.310 66 A C -0.936 176.669 177.584 0.035 0.000 1.075 66 A CA -0.664 51.406 52.037 0.055 0.000 0.746 66 A CB 1.207 20.225 19.000 0.031 0.000 1.221 66 A HN 0.786 nan 8.150 nan 0.000 0.443 67 V N -0.003 119.918 119.914 0.012 0.000 3.130 67 V HA 1.000 3.526 4.120 -2.657 0.000 0.310 67 V C -0.246 175.806 176.094 -0.069 0.000 1.158 67 V CA -0.194 62.091 62.300 -0.026 0.000 1.029 67 V CB 1.572 33.392 31.823 -0.005 0.000 1.057 67 V HN 1.631 nan 8.190 nan 0.000 0.436 68 S N 0.452 116.067 115.700 -0.141 0.000 2.588 68 S HA 0.719 3.595 4.470 -2.657 0.000 0.275 68 S C -0.369 174.081 174.600 -0.250 0.000 1.130 68 S CA -0.199 57.904 58.200 -0.161 0.000 0.855 68 S CB 1.499 64.608 63.200 -0.151 0.000 1.116 68 S HN 1.683 nan 8.310 nan 0.000 0.472 69 S N -0.041 115.551 115.700 -0.181 0.000 2.580 69 S HA 0.370 3.245 4.470 -2.657 0.000 0.274 69 S C -0.314 174.178 174.600 -0.181 0.000 1.329 69 S CA -0.343 57.760 58.200 -0.163 0.000 1.036 69 S CB -0.109 63.046 63.200 -0.076 0.000 0.919 69 S HN 0.649 nan 8.310 nan 0.000 0.515 70 Y N 3.546 123.804 120.300 -0.069 0.000 2.466 70 Y HA 0.306 3.256 4.550 -2.666 0.000 0.272 70 Y C 1.667 177.548 175.900 -0.033 0.000 1.169 70 Y CA 0.571 58.638 58.100 -0.054 0.000 1.285 70 Y CB -0.257 38.160 38.460 -0.073 0.000 1.078 70 Y HN 1.063 nan 8.280 nan 0.000 0.523 71 G N 0.100 108.953 108.800 0.089 0.000 2.601 71 G HA2 -0.333 2.033 3.960 -2.657 0.000 0.224 71 G HA3 -0.333 2.033 3.960 -2.657 0.000 0.224 71 G C -0.496 174.445 174.900 0.068 0.000 1.171 71 G CA -0.215 44.931 45.100 0.077 0.000 1.009 71 G HN 0.378 nan 8.290 nan 0.000 0.589 72 H N 1.617 120.699 119.070 0.021 0.000 2.768 72 H HA 0.550 5.107 4.556 0.002 0.000 0.219 72 H C 1.310 176.639 175.328 0.002 0.000 1.898 72 H CA 1.069 57.123 56.048 0.009 0.000 1.313 72 H CB -0.255 29.509 29.762 0.004 0.000 1.701 72 H HN 0.876 nan 8.280 nan 0.000 0.534 73 S N -1.259 114.414 115.700 -0.045 0.000 2.702 73 S HA 0.002 2.878 4.470 -2.657 0.000 0.257 73 S C 1.120 175.676 174.600 -0.073 0.000 0.981 73 S CA -0.055 58.117 58.200 -0.046 0.000 1.414 73 S CB 0.332 63.518 63.200 -0.024 0.000 1.239 73 S HN 0.301 nan 8.310 nan 0.000 0.676 74 T N 2.403 116.908 114.554 -0.082 0.000 3.014 74 T HA 0.168 2.923 4.350 -2.657 0.000 0.250 74 T C 1.761 176.378 174.700 -0.139 0.000 1.060 74 T CA 1.019 63.061 62.100 -0.097 0.000 1.040 74 T CB 0.475 69.302 68.868 -0.068 0.000 0.971 74 T HN 0.507 nan 8.240 nan 0.000 0.497 75 V N -0.889 118.893 119.914 -0.219 0.000 3.306 75 V HA 0.338 2.864 4.120 -2.657 0.000 0.264 75 V C 1.095 177.057 176.094 -0.220 0.000 1.149 75 V CA 0.682 62.827 62.300 -0.258 0.000 1.143 75 V CB 0.136 31.684 31.823 -0.458 0.000 0.767 75 V HN 0.264 nan 8.190 nan 0.000 0.476 76 S N -0.594 114.988 115.700 -0.196 0.000 2.300 76 S HA 0.522 3.398 4.470 -2.657 0.000 0.172 76 S C 0.256 174.815 174.600 -0.068 0.000 1.484 76 S CA 0.420 58.556 58.200 -0.107 0.000 1.265 76 S CB 0.274 63.425 63.200 -0.081 0.000 1.313 76 S HN 0.838 nan 8.310 nan 0.000 0.387 77 T N 0.159 114.677 114.554 -0.060 0.000 4.078 77 T HA 0.095 2.851 4.350 -2.657 0.000 0.301 77 T C 1.194 175.876 174.700 -0.031 0.000 1.438 77 T CA 1.328 63.407 62.100 -0.035 0.000 1.885 77 T CB -1.293 67.541 68.868 -0.057 0.000 0.950 77 T HN 1.676 nan 8.240 nan 0.000 0.736 78 G N 1.494 110.241 108.800 -0.089 0.000 2.217 78 G HA2 -0.221 2.145 3.960 -2.657 0.000 0.246 78 G HA3 -0.221 2.145 3.960 -2.657 0.000 0.246 78 G C -0.148 174.545 174.900 -0.346 0.000 0.990 78 G CA 0.923 45.964 45.100 -0.099 0.000 0.627 78 G HN 0.969 nan 8.290 nan 0.000 0.522 79 E N 0.962 120.845 120.200 -0.529 0.000 2.606 79 E HA 0.333 3.088 4.350 -2.657 0.000 0.248 79 E C 0.759 177.056 176.600 -0.506 0.000 1.005 79 E CA 0.410 56.186 56.400 -1.040 0.000 0.946 79 E CB 0.274 29.700 29.700 -0.457 0.000 0.928 79 E HN 0.978 nan 8.360 nan 0.000 0.494 80 V N 1.550 121.106 119.914 -0.597 0.000 3.046 80 V HA 0.502 3.028 4.120 -2.657 0.000 0.316 80 V C -0.360 175.587 176.094 -0.245 0.000 1.104 80 V CA -1.205 60.921 62.300 -0.290 0.000 1.006 80 V CB 1.737 33.444 31.823 -0.193 0.000 1.058 80 V HN 0.594 nan 8.190 nan 0.000 0.440 81 K N 1.841 121.885 120.400 -0.594 0.000 2.258 81 K HA 0.540 3.266 4.320 -2.657 0.000 0.284 81 K C -0.759 175.748 176.600 -0.154 0.000 1.051 81 K CA -0.564 55.432 56.287 -0.485 0.000 0.923 81 K CB 0.799 32.832 32.500 -0.778 0.000 1.046 81 K HN 0.747 nan 8.250 nan 0.000 0.474 82 I N 6.974 127.541 120.570 -0.005 0.000 2.337 82 I HA -0.007 2.569 4.170 -2.657 0.000 0.291 82 I C 0.980 177.108 176.117 0.019 0.000 1.046 82 I CA -0.129 61.194 61.300 0.038 0.000 1.324 82 I CB 0.774 38.831 38.000 0.095 0.000 1.409 82 I HN 0.659 nan 8.210 nan 0.000 0.494 83 L N 5.538 126.765 121.223 0.007 0.000 2.298 83 L HA 0.211 2.956 4.340 -2.657 0.000 0.209 83 L C 0.965 177.851 176.870 0.027 0.000 1.084 83 L CA 0.569 55.412 54.840 0.005 0.000 0.816 83 L CB -0.069 41.981 42.059 -0.014 0.000 0.967 83 L HN 0.492 nan 8.230 nan 0.000 0.460 84 K N 0.626 121.053 120.400 0.045 0.000 2.601 84 K HA 0.178 2.904 4.320 -2.657 0.000 0.249 84 K C -1.552 175.098 176.600 0.083 0.000 0.966 84 K CA -0.429 55.893 56.287 0.058 0.000 0.827 84 K CB 2.119 34.654 32.500 0.059 0.000 1.178 84 K HN -0.204 nan 8.250 nan 0.000 0.437 85 D N 2.712 123.161 120.400 0.083 0.000 2.451 85 D HA 0.289 3.335 4.640 -2.657 0.000 0.259 85 D C 0.204 176.558 176.300 0.091 0.000 1.201 85 D CA -0.387 53.674 54.000 0.101 0.000 1.028 85 D CB 0.867 41.722 40.800 0.093 0.000 1.095 85 D HN 0.459 nan 8.370 nan 0.000 0.539 86 L N 1.198 122.473 121.223 0.088 0.000 2.461 86 L HA 0.030 2.776 4.340 -2.657 0.000 0.272 86 L C 1.240 178.127 176.870 0.028 0.000 1.197 86 L CA -0.060 54.804 54.840 0.040 0.000 0.836 86 L CB 0.315 42.370 42.059 -0.006 0.000 1.105 86 L HN 0.435 nan 8.230 nan 0.000 0.477 87 D N -0.242 120.167 120.400 0.016 0.000 2.347 87 D HA -0.042 3.004 4.640 -2.657 0.000 0.213 87 D C 0.467 176.765 176.300 -0.003 0.000 0.985 87 D CA 0.510 54.519 54.000 0.015 0.000 0.879 87 D CB 0.425 41.239 40.800 0.022 0.000 0.919 87 D HN 0.506 nan 8.370 nan 0.000 0.526 88 T N -1.206 113.334 114.554 -0.023 0.000 2.916 88 T HA 0.476 3.232 4.350 -2.657 0.000 0.292 88 T C -0.514 174.162 174.700 -0.040 0.000 1.055 88 T CA -0.650 61.430 62.100 -0.033 0.000 1.009 88 T CB 1.229 70.069 68.868 -0.048 0.000 1.118 88 T HN 0.046 nan 8.240 nan 0.000 0.497 89 S N 1.663 117.341 115.700 -0.036 0.000 2.579 89 S HA 0.225 3.101 4.470 -2.657 0.000 0.275 89 S C 1.235 175.797 174.600 -0.063 0.000 1.345 89 S CA -0.626 57.552 58.200 -0.036 0.000 1.031 89 S CB 0.943 64.125 63.200 -0.030 0.000 0.892 89 S HN 0.487 nan 8.310 nan 0.000 0.529 90 V N 0.727 120.605 119.914 -0.060 0.000 2.878 90 V HA 0.091 2.617 4.120 -2.657 0.000 0.250 90 V C 1.367 177.420 176.094 -0.068 0.000 1.075 90 V CA 0.842 63.088 62.300 -0.090 0.000 1.096 90 V CB -1.010 30.774 31.823 -0.064 0.000 0.724 90 V HN 1.005 nan 8.190 nan 0.000 0.467 91 E N 0.756 120.922 120.200 -0.057 0.000 2.694 91 E HA 0.114 2.870 4.350 -2.657 0.000 0.250 91 E C 1.321 177.894 176.600 -0.045 0.000 0.963 91 E CA 0.824 57.191 56.400 -0.054 0.000 0.949 91 E CB -0.086 29.580 29.700 -0.057 0.000 0.911 91 E HN 0.491 nan 8.360 nan 0.000 0.500 92 G N 4.223 113.001 108.800 -0.037 0.000 2.184 92 G HA2 -0.270 2.096 3.960 -2.657 0.000 0.264 92 G HA3 -0.270 2.096 3.960 -2.657 0.000 0.264 92 G C 0.110 174.995 174.900 -0.026 0.000 0.975 92 G CA 0.280 45.363 45.100 -0.028 0.000 0.642 92 G HN 0.489 nan 8.290 nan 0.000 0.536 93 R N 0.850 121.328 120.500 -0.037 0.000 2.536 93 R HA 0.458 3.203 4.340 -2.657 0.000 0.279 93 R C -0.689 175.599 176.300 -0.020 0.000 1.001 93 R CA -0.820 55.257 56.100 -0.039 0.000 1.027 93 R CB 0.577 30.832 30.300 -0.076 0.000 1.096 93 R HN 0.193 nan 8.270 nan 0.000 0.502 94 D N 2.512 122.919 120.400 0.013 0.000 2.347 94 D HA 0.205 3.251 4.640 -2.657 0.000 0.235 94 D C 0.194 176.505 176.300 0.018 0.000 1.149 94 D CA -0.127 53.918 54.000 0.076 0.000 0.850 94 D CB 1.162 42.084 40.800 0.202 0.000 1.061 94 D HN 0.123 nan 8.370 nan 0.000 0.487 95 I N 2.869 123.432 120.570 -0.012 0.000 2.353 95 I HA 0.220 2.796 4.170 -2.657 0.000 0.293 95 I C 0.126 176.225 176.117 -0.031 0.000 0.992 95 I CA -0.784 60.452 61.300 -0.106 0.000 1.268 95 I CB 1.191 39.060 38.000 -0.218 0.000 1.387 95 I HN 0.182 nan 8.210 nan 0.000 0.478 96 L N 8.381 129.535 121.223 -0.115 0.000 2.345 96 L HA 0.534 3.280 4.340 -2.657 0.000 0.274 96 L C -0.507 176.327 176.870 -0.060 0.000 0.999 96 L CA -0.084 54.707 54.840 -0.081 0.000 0.849 96 L CB 0.803 42.696 42.059 -0.278 0.000 1.220 96 L HN 0.352 nan 8.230 nan 0.000 0.422 97 I N 5.663 126.262 120.570 0.049 0.000 2.352 97 I HA 0.287 2.863 4.170 -2.657 0.000 0.290 97 I C -0.408 175.766 176.117 0.095 0.000 1.036 97 I CA -0.608 60.744 61.300 0.086 0.000 1.336 97 I CB 1.292 39.396 38.000 0.172 0.000 1.407 97 I HN 0.256 nan 8.210 nan 0.000 0.497 98 V N 5.896 125.852 119.914 0.069 0.000 2.370 98 V HA 0.395 2.921 4.120 -2.657 0.000 0.283 98 V C -0.104 176.112 176.094 0.202 0.000 1.023 98 V CA -0.431 61.939 62.300 0.116 0.000 0.857 98 V CB 1.420 33.230 31.823 -0.021 0.000 0.985 98 V HN 0.689 nan 8.190 nan 0.000 0.443 99 E N 2.742 123.120 120.200 0.296 0.000 2.369 99 E HA 0.401 3.157 4.350 -2.657 0.000 0.270 99 E C 0.174 176.916 176.600 0.237 0.000 0.909 99 E CA -0.552 55.987 56.400 0.232 0.000 0.775 99 E CB 1.952 31.748 29.700 0.160 0.000 1.270 99 E HN 0.625 nan 8.360 nan 0.000 0.445 100 D N 2.573 123.054 120.400 0.134 0.000 2.216 100 D HA 0.086 3.132 4.640 -2.657 0.000 0.208 100 D C 0.650 176.940 176.300 -0.017 0.000 0.960 100 D CA 0.481 54.503 54.000 0.036 0.000 0.861 100 D CB 0.587 41.421 40.800 0.056 0.000 0.985 100 D HN 0.340 nan 8.370 nan 0.000 0.493 101 I N -0.419 120.161 120.570 0.018 0.000 2.775 101 I HA 0.343 2.919 4.170 -2.657 0.000 0.295 101 I C -1.720 174.411 176.117 0.023 0.000 1.287 101 I CA -1.019 60.286 61.300 0.008 0.000 1.029 101 I CB 2.414 40.409 38.000 -0.008 0.000 1.282 101 I HN -0.221 nan 8.210 nan 0.000 0.426 102 I N 6.901 127.485 120.570 0.024 0.000 2.389 102 I HA 0.334 2.910 4.170 -2.657 0.000 0.288 102 I C -0.287 175.839 176.117 0.015 0.000 0.999 102 I CA -0.248 61.069 61.300 0.028 0.000 1.129 102 I CB 1.554 39.578 38.000 0.040 0.000 1.288 102 I HN 0.623 nan 8.210 nan 0.000 0.444 103 D N 2.708 123.112 120.400 0.007 0.000 3.013 103 D HA -0.033 3.013 4.640 -2.657 0.000 0.235 103 D C 1.855 178.156 176.300 0.001 0.000 1.540 103 D CA 1.101 55.100 54.000 -0.002 0.000 1.303 103 D CB 0.089 40.877 40.800 -0.020 0.000 0.980 103 D HN 0.419 nan 8.370 nan 0.000 0.250 104 S N -0.514 115.184 115.700 -0.003 0.000 2.423 104 S HA 0.141 3.017 4.470 -2.657 0.000 0.231 104 S C 1.859 176.462 174.600 0.006 0.000 1.014 104 S CA 1.671 59.869 58.200 -0.002 0.000 0.965 104 S CB -0.252 62.942 63.200 -0.011 0.000 0.785 104 S HN 0.738 nan 8.310 nan 0.000 0.495 105 G N 1.040 109.848 108.800 0.013 0.000 2.184 105 G HA2 -0.278 2.087 3.960 -2.657 0.000 0.264 105 G HA3 -0.278 2.087 3.960 -2.657 0.000 0.264 105 G C 0.624 175.540 174.900 0.026 0.000 0.975 105 G CA 0.583 45.697 45.100 0.023 0.000 0.642 105 G HN 0.518 nan 8.290 nan 0.000 0.536 106 L N 0.557 121.790 121.223 0.016 0.000 1.976 106 L HA -0.061 2.684 4.340 -2.657 0.000 0.209 106 L C 3.331 180.226 176.870 0.041 0.000 1.071 106 L CA 2.599 57.449 54.840 0.017 0.000 0.746 106 L CB -1.058 40.995 42.059 -0.011 0.000 0.890 106 L HN 0.524 nan 8.230 nan 0.000 0.432 107 T N -2.015 112.557 114.554 0.030 0.000 2.821 107 T HA -0.170 2.586 4.350 -2.657 0.000 0.267 107 T C 1.836 176.592 174.700 0.093 0.000 1.046 107 T CA 0.811 62.944 62.100 0.056 0.000 1.139 107 T CB -0.432 68.448 68.868 0.020 0.000 0.871 107 T HN 0.069 nan 8.240 nan 0.000 0.454 108 L N 1.479 122.741 121.223 0.064 0.000 2.093 108 L HA 0.128 2.874 4.340 -2.657 0.000 0.208 108 L C 2.851 179.746 176.870 0.042 0.000 1.085 108 L CA 1.608 56.483 54.840 0.059 0.000 0.755 108 L CB -1.119 40.978 42.059 0.064 0.000 0.904 108 L HN 0.384 nan 8.230 nan 0.000 0.435 109 S N -1.859 113.872 115.700 0.052 0.000 2.382 109 S HA -0.274 2.602 4.470 -2.657 0.000 0.228 109 S C 2.115 176.732 174.600 0.028 0.000 1.027 109 S CA 1.323 59.546 58.200 0.038 0.000 0.991 109 S CB -0.556 62.670 63.200 0.045 0.000 0.823 109 S HN 0.606 nan 8.310 nan 0.000 0.469 110 Y N 1.897 122.162 120.300 -0.058 0.000 2.181 110 Y HA -0.054 2.907 4.550 -2.648 0.000 0.288 110 Y C 1.854 177.660 175.900 -0.156 0.000 1.146 110 Y CA 1.734 59.787 58.100 -0.079 0.000 1.164 110 Y CB -0.401 38.025 38.460 -0.057 0.000 0.982 110 Y HN 0.249 nan 8.280 nan 0.000 0.515 111 L N -1.318 119.781 121.223 -0.207 0.000 2.056 111 L HA -0.204 2.542 4.340 -2.657 0.000 0.207 111 L C 2.396 178.833 176.870 -0.721 0.000 1.078 111 L CA 1.059 55.567 54.840 -0.553 0.000 0.749 111 L CB -0.857 40.997 42.059 -0.342 0.000 0.901 111 L HN 0.103 nan 8.230 nan 0.000 0.433 112 V N 0.037 119.781 119.914 -0.285 0.000 2.282 112 V HA -0.329 2.197 4.120 -2.657 0.000 0.249 112 V C 2.022 178.052 176.094 -0.107 0.000 1.057 112 V CA 2.090 64.334 62.300 -0.094 0.000 1.032 112 V CB -0.501 31.331 31.823 0.015 0.000 0.645 112 V HN 0.466 nan 8.190 nan 0.000 0.447 113 D N -0.596 119.712 120.400 -0.153 0.000 2.269 113 D HA -0.070 2.976 4.640 -2.657 0.000 0.208 113 D C 1.893 178.107 176.300 -0.144 0.000 0.963 113 D CA 0.646 54.583 54.000 -0.105 0.000 0.864 113 D CB 0.003 40.756 40.800 -0.080 0.000 0.936 113 D HN 0.369 nan 8.370 nan 0.000 0.505 114 L N 0.111 121.120 121.223 -0.357 0.000 2.027 114 L HA -0.113 2.632 4.340 -2.657 0.000 0.206 114 L C 1.824 178.660 176.870 -0.056 0.000 1.074 114 L CA 1.537 56.183 54.840 -0.323 0.000 0.745 114 L CB -0.644 41.038 42.059 -0.628 0.000 0.898 114 L HN -0.172 nan 8.230 nan 0.000 0.433 115 F N 0.308 120.241 119.950 -0.028 0.000 2.216 115 F HA -0.112 2.823 4.527 -2.653 0.000 0.300 115 F C 2.367 178.160 175.800 -0.012 0.000 1.085 115 F CA 1.087 59.078 58.000 -0.015 0.000 1.326 115 F CB -1.054 37.938 39.000 -0.013 0.000 1.027 115 F HN 0.107 nan 8.300 nan 0.000 0.497 116 K N -0.977 119.517 120.400 0.156 0.000 2.155 116 K HA -0.201 2.525 4.320 -2.657 0.000 0.203 116 K C 2.023 178.673 176.600 0.084 0.000 1.052 116 K CA 1.271 57.617 56.287 0.098 0.000 0.948 116 K CB -0.585 31.960 32.500 0.075 0.000 0.728 116 K HN 0.273 nan 8.250 nan 0.000 0.448 117 Y N 2.117 122.417 120.300 0.000 0.000 2.224 117 Y HA -0.136 2.821 4.550 -2.655 0.000 0.289 117 Y C 1.390 177.301 175.900 0.018 0.000 1.146 117 Y CA 1.372 59.468 58.100 -0.006 0.000 1.182 117 Y CB -0.030 38.407 38.460 -0.038 0.000 0.983 117 Y HN -0.142 nan 8.280 nan 0.000 0.524 118 R N 1.066 121.448 120.500 -0.197 0.000 2.328 118 R HA -0.005 2.740 4.340 -2.657 0.000 0.200 118 R C 0.077 176.286 176.300 -0.152 0.000 0.983 118 R CA 0.513 56.475 56.100 -0.230 0.000 1.062 118 R CB -0.033 30.268 30.300 0.002 0.000 0.956 118 R HN 0.073 nan 8.270 nan 0.000 0.479 119 K N -1.341 118.985 120.400 -0.123 0.000 3.251 119 K HA -0.159 2.567 4.320 -2.657 0.000 0.282 119 K C -0.240 176.340 176.600 -0.033 0.000 1.201 119 K CA 0.885 57.127 56.287 -0.074 0.000 0.827 119 K CB -2.417 30.024 32.500 -0.098 0.000 1.286 119 K HN 0.391 nan 8.250 nan 0.000 0.503 120 A N 1.087 123.907 122.820 -0.000 0.000 2.507 120 A HA 0.081 2.807 4.320 -2.657 0.000 0.235 120 A C 1.612 179.200 177.584 0.007 0.000 1.070 120 A CA 0.972 53.011 52.037 0.003 0.000 0.768 120 A CB 0.317 19.340 19.000 0.038 0.000 1.011 120 A HN 0.372 nan 8.150 nan 0.000 0.502 121 K N 0.199 120.601 120.400 0.003 0.000 2.062 121 K HA -0.024 2.702 4.320 -2.657 0.000 0.205 121 K C 0.501 177.116 176.600 0.024 0.000 1.051 121 K CA 1.477 57.769 56.287 0.009 0.000 0.941 121 K CB -0.078 32.427 32.500 0.007 0.000 0.719 121 K HN 0.926 nan 8.250 nan 0.000 0.440 122 S N -1.312 114.413 115.700 0.042 0.000 2.570 122 S HA 0.536 3.411 4.470 -2.657 0.000 0.270 122 S C -1.180 173.473 174.600 0.087 0.000 1.149 122 S CA -1.108 57.129 58.200 0.062 0.000 0.837 122 S CB 2.349 65.588 63.200 0.065 0.000 1.124 122 S HN -0.142 nan 8.310 nan 0.000 0.465 123 V N 1.636 121.614 119.914 0.107 0.000 2.569 123 V HA 0.600 3.125 4.120 -2.657 0.000 0.301 123 V C -0.583 175.600 176.094 0.148 0.000 1.044 123 V CA -0.539 61.843 62.300 0.137 0.000 0.874 123 V CB 1.542 33.471 31.823 0.176 0.000 1.002 123 V HN 0.968 nan 8.190 nan 0.000 0.424 124 K N 4.219 124.729 120.400 0.184 0.000 2.395 124 K HA 0.821 3.547 4.320 -2.657 0.000 0.245 124 K C -1.421 175.307 176.600 0.213 0.000 1.017 124 K CA -0.872 55.542 56.287 0.211 0.000 0.852 124 K CB 2.992 35.686 32.500 0.324 0.000 1.311 124 K HN 0.491 nan 8.250 nan 0.000 0.452 125 I N 1.278 121.984 120.570 0.227 0.000 2.569 125 I HA 0.281 2.857 4.170 -2.657 0.000 0.290 125 I C -1.281 175.023 176.117 0.312 0.000 1.088 125 I CA -1.110 60.322 61.300 0.222 0.000 1.047 125 I CB 2.186 40.282 38.000 0.161 0.000 1.237 125 I HN 0.200 nan 8.210 nan 0.000 0.421 126 V N 5.579 125.677 119.914 0.305 0.000 2.409 126 V HA 0.618 3.144 4.120 -2.657 0.000 0.291 126 V C -0.630 175.682 176.094 0.364 0.000 1.020 126 V CA 0.129 62.649 62.300 0.367 0.000 0.848 126 V CB 1.900 33.873 31.823 0.251 0.000 0.990 126 V HN 0.831 nan 8.190 nan 0.000 0.430 127 T N 5.686 120.416 114.554 0.293 0.000 2.863 127 T HA 0.395 3.150 4.350 -2.657 0.000 0.285 127 T C 0.455 175.135 174.700 -0.032 0.000 1.009 127 T CA -0.300 61.904 62.100 0.174 0.000 0.989 127 T CB 1.576 70.503 68.868 0.098 0.000 1.004 127 T HN 0.718 nan 8.240 nan 0.000 0.455 128 L N 5.264 126.191 121.223 -0.494 0.000 2.056 128 L HA 0.431 3.177 4.340 -2.657 0.000 0.207 128 L C 0.000 176.800 176.870 -0.117 0.000 1.078 128 L CA 1.748 56.187 54.840 -0.668 0.000 0.749 128 L CB -0.212 41.200 42.059 -1.078 0.000 0.901 128 L HN 0.585 nan 8.230 nan 0.000 0.433 129 L N -0.411 120.769 121.223 -0.071 0.000 2.354 129 L HA 0.460 3.206 4.340 -2.657 0.000 0.269 129 L C -1.315 175.570 176.870 0.024 0.000 1.005 129 L CA -0.822 54.033 54.840 0.026 0.000 0.819 129 L CB 1.789 43.853 42.059 0.009 0.000 1.311 129 L HN -0.104 nan 8.230 nan 0.000 0.423 130 D N 1.658 122.082 120.400 0.041 0.000 2.757 130 D HA 0.218 3.264 4.640 -2.657 0.000 0.249 130 D C -0.968 175.348 176.300 0.027 0.000 1.168 130 D CA -0.462 53.557 54.000 0.032 0.000 0.870 130 D CB 1.926 42.747 40.800 0.035 0.000 1.411 130 D HN 0.351 nan 8.370 nan 0.000 0.525 131 K N 5.566 125.977 120.400 0.018 0.000 2.533 131 K HA 0.302 3.028 4.320 -2.657 0.000 0.207 131 K C -1.906 174.706 176.600 0.020 0.000 1.052 131 K CA -1.717 54.580 56.287 0.017 0.000 1.030 131 K CB 1.214 33.717 32.500 0.006 0.000 1.522 131 K HN 0.206 nan 8.250 nan 0.000 0.543 132 P HA -0.163 nan 4.420 nan 0.000 0.219 132 P C 1.042 178.355 177.300 0.022 0.000 1.146 132 P CA 1.308 64.421 63.100 0.021 0.000 0.808 132 P CB 0.013 31.726 31.700 0.021 0.000 0.779 133 T N -3.720 110.851 114.554 0.029 0.000 3.007 133 T HA 0.009 2.765 4.350 -2.657 0.000 0.270 133 T C 2.005 176.717 174.700 0.021 0.000 1.107 133 T CA 1.179 63.297 62.100 0.030 0.000 1.118 133 T CB -1.288 67.609 68.868 0.048 0.000 0.889 133 T HN 0.143 nan 8.240 nan 0.000 0.506 134 G N 0.986 109.795 108.800 0.017 0.000 2.985 134 G HA2 0.104 2.470 3.960 -2.657 0.000 0.209 134 G HA3 0.104 2.470 3.960 -2.657 0.000 0.209 134 G C 0.619 175.523 174.900 0.006 0.000 1.165 134 G CA -0.676 44.428 45.100 0.008 0.000 0.776 134 G HN 0.248 nan 8.290 nan 0.000 0.541 135 R N 0.362 120.868 120.500 0.009 0.000 2.538 135 R HA 0.172 2.918 4.340 -2.657 0.000 0.282 135 R C 0.426 176.730 176.300 0.006 0.000 1.009 135 R CA 0.150 56.255 56.100 0.009 0.000 1.063 135 R CB 0.930 31.237 30.300 0.011 0.000 0.945 135 R HN -0.011 nan 8.270 nan 0.000 0.414 136 K N 0.459 120.862 120.400 0.004 0.000 2.355 136 K HA 0.194 2.919 4.320 -2.657 0.000 0.198 136 K C 0.093 176.696 176.600 0.005 0.000 1.039 136 K CA 0.050 56.338 56.287 0.002 0.000 1.075 136 K CB 0.834 33.331 32.500 -0.004 0.000 0.870 136 K HN 0.306 nan 8.250 nan 0.000 0.540 137 V N 0.129 120.048 119.914 0.009 0.000 3.087 137 V HA 0.336 2.862 4.120 -2.657 0.000 0.306 137 V C -1.730 174.372 176.094 0.013 0.000 1.187 137 V CA -1.079 61.228 62.300 0.012 0.000 0.999 137 V CB 2.202 34.034 31.823 0.016 0.000 1.049 137 V HN -0.010 nan 8.190 nan 0.000 0.431 138 D N 4.084 124.492 120.400 0.013 0.000 2.348 138 D HA 0.528 3.574 4.640 -2.657 0.000 0.253 138 D C -0.659 175.651 176.300 0.016 0.000 1.161 138 D CA 0.544 54.552 54.000 0.013 0.000 0.876 138 D CB 1.343 42.150 40.800 0.011 0.000 1.160 138 D HN 0.425 nan 8.370 nan 0.000 0.459 139 L N 2.603 123.836 121.223 0.017 0.000 2.830 139 L HA 0.192 2.938 4.340 -2.657 0.000 0.259 139 L C -1.353 175.529 176.870 0.021 0.000 0.943 139 L CA -0.588 54.265 54.840 0.022 0.000 0.997 139 L CB 1.144 43.220 42.059 0.028 0.000 1.427 139 L HN 0.297 nan 8.230 nan 0.000 0.456 140 K N 4.314 124.724 120.400 0.017 0.000 2.244 140 K HA 0.955 3.681 4.320 -2.657 0.000 0.260 140 K C -0.351 176.258 176.600 0.015 0.000 0.951 140 K CA -0.465 55.829 56.287 0.012 0.000 0.826 140 K CB 2.045 34.544 32.500 -0.001 0.000 1.108 140 K HN 0.590 nan 8.250 nan 0.000 0.433 141 A N 2.517 125.352 122.820 0.024 0.000 2.445 141 A HA 0.069 2.795 4.320 -2.657 0.000 0.242 141 A C 0.229 177.804 177.584 -0.015 0.000 1.075 141 A CA -0.401 51.660 52.037 0.041 0.000 0.777 141 A CB 0.098 19.142 19.000 0.073 0.000 1.013 141 A HN 0.955 nan 8.150 nan 0.000 0.493 142 D N -0.557 119.817 120.400 -0.043 0.000 2.249 142 D HA 0.036 3.082 4.640 -2.657 0.000 0.205 142 D C -0.693 175.286 176.300 -0.535 0.000 0.962 142 D CA 1.622 55.445 54.000 -0.295 0.000 0.860 142 D CB 0.116 40.722 40.800 -0.323 0.000 0.955 142 D HN 0.608 nan 8.370 nan 0.000 0.505 143 Y N -0.050 120.294 120.300 0.073 0.000 2.386 143 Y HA 0.414 3.370 4.550 -2.658 0.000 0.334 143 Y C -0.393 175.547 175.900 0.067 0.000 1.002 143 Y CA -0.931 57.211 58.100 0.071 0.000 1.068 143 Y CB 2.277 40.798 38.460 0.101 0.000 1.203 143 Y HN -0.402 nan 8.280 nan 0.000 0.443 144 V N 2.315 122.321 119.914 0.154 0.000 2.577 144 V HA 0.471 2.997 4.120 -2.657 0.000 0.303 144 V C 0.579 176.660 176.094 -0.022 0.000 1.042 144 V CA -0.369 61.972 62.300 0.069 0.000 0.872 144 V CB 1.657 33.495 31.823 0.025 0.000 0.998 144 V HN 1.061 nan 8.190 nan 0.000 0.423 145 G N 3.690 112.450 108.800 -0.068 0.000 2.454 145 G HA2 0.066 2.432 3.960 -2.657 0.000 0.214 145 G HA3 0.066 2.432 3.960 -2.657 0.000 0.214 145 G C 0.029 174.510 174.900 -0.699 0.000 1.217 145 G CA 0.855 45.756 45.100 -0.331 0.000 0.799 145 G HN 0.455 nan 8.290 nan 0.000 0.538 146 F N -0.331 119.602 119.950 -0.029 0.000 2.569 146 F HA 0.458 3.390 4.527 -2.658 0.000 0.312 146 F C -0.385 175.400 175.800 -0.025 0.000 1.109 146 F CA -0.836 57.148 58.000 -0.026 0.000 0.919 146 F CB 2.266 41.240 39.000 -0.042 0.000 1.211 146 F HN -0.264 nan 8.300 nan 0.000 0.446 147 T N 3.555 118.195 114.554 0.142 0.000 2.743 147 T HA 0.549 3.304 4.350 -2.657 0.000 0.293 147 T C -0.295 174.451 174.700 0.078 0.000 0.945 147 T CA -0.565 61.583 62.100 0.080 0.000 1.030 147 T CB 0.795 69.691 68.868 0.046 0.000 0.912 147 T HN 0.494 nan 8.240 nan 0.000 0.483 148 V N 3.113 123.055 119.914 0.047 0.000 2.881 148 V HA 0.817 3.343 4.120 -2.657 0.000 0.316 148 V C -2.321 173.765 176.094 -0.013 0.000 1.070 148 V CA -2.340 59.966 62.300 0.011 0.000 0.976 148 V CB 1.553 33.373 31.823 -0.005 0.000 1.038 148 V HN 0.562 nan 8.190 nan 0.000 0.446 149 P HA 0.281 nan 4.420 nan 0.000 0.344 149 P C -0.480 176.772 177.300 -0.081 0.000 1.321 149 P CA -0.189 62.840 63.100 -0.117 0.000 0.773 149 P CB 0.358 31.893 31.700 -0.275 0.000 1.723 150 H N -0.777 118.295 119.070 0.003 0.000 2.745 150 H HA 0.420 3.382 4.556 -2.657 0.000 0.235 150 H C -0.407 174.927 175.328 0.011 0.000 1.815 150 H CA -0.286 55.762 56.048 0.000 0.000 1.321 150 H CB -0.338 29.429 29.762 0.008 0.000 1.716 150 H HN 0.225 nan 8.280 nan 0.000 0.546 151 E N 1.827 122.038 120.200 0.018 0.000 2.227 151 E HA 0.184 2.939 4.350 -2.657 0.000 0.268 151 E C -1.082 175.535 176.600 0.028 0.000 0.907 151 E CA -1.183 55.237 56.400 0.034 0.000 0.786 151 E CB 2.499 32.194 29.700 -0.008 0.000 1.191 151 E HN 0.435 nan 8.360 nan 0.000 0.411 152 F N 3.278 123.176 119.950 -0.087 0.000 2.405 152 F HA 0.146 3.079 4.527 -2.657 0.000 0.358 152 F C 0.092 175.800 175.800 -0.154 0.000 1.151 152 F CA -0.622 57.255 58.000 -0.204 0.000 1.161 152 F CB 0.295 39.019 39.000 -0.459 0.000 1.245 152 F HN 0.125 nan 8.300 nan 0.000 0.545 153 V N 5.338 125.253 119.914 0.001 0.000 2.732 153 V HA 0.888 3.414 4.120 -2.657 0.000 0.310 153 V C -0.635 175.492 176.094 0.056 0.000 1.053 153 V CA -0.628 61.696 62.300 0.039 0.000 0.957 153 V CB 1.192 33.005 31.823 -0.015 0.000 1.018 153 V HN 0.610 nan 8.190 nan 0.000 0.452 154 V N -0.549 119.396 119.914 0.052 0.000 3.181 154 V HA 1.114 3.640 4.120 -2.657 0.000 0.308 154 V C 0.203 176.316 176.094 0.032 0.000 1.214 154 V CA -0.247 62.086 62.300 0.055 0.000 1.053 154 V CB 0.959 32.773 31.823 -0.017 0.000 1.069 154 V HN 2.708 nan 8.190 nan 0.000 0.441 155 G N -0.229 108.606 108.800 0.058 0.000 2.663 155 G HA2 0.223 2.589 3.960 -2.657 0.000 0.686 155 G HA3 0.223 2.589 3.960 -2.657 0.000 0.686 155 G C -0.568 174.401 174.900 0.115 0.000 1.246 155 G CA 0.293 45.400 45.100 0.010 0.000 0.795 155 G HN 2.570 nan 8.290 nan 0.000 0.627 156 Y N -0.107 120.156 120.300 -0.062 0.000 3.001 156 Y HA -0.066 2.889 4.550 -2.658 0.000 0.207 156 Y C 1.981 177.898 175.900 0.028 0.000 1.231 156 Y CA 3.362 61.457 58.100 -0.007 0.000 1.024 156 Y CB -0.991 37.468 38.460 -0.002 0.000 1.267 156 Y HN 2.792 nan 8.280 nan 0.000 0.501 157 G N -0.632 108.159 108.800 -0.015 0.000 2.284 157 G HA2 -0.273 2.093 3.960 -2.657 0.000 0.216 157 G HA3 -0.273 2.093 3.960 -2.657 0.000 0.216 157 G C 0.086 175.003 174.900 0.028 0.000 1.009 157 G CA -0.174 44.911 45.100 -0.026 0.000 0.625 157 G HN 0.530 nan 8.290 nan 0.000 0.501 158 L N 2.940 124.198 121.223 0.058 0.000 2.331 158 L HA 0.504 3.250 4.340 -2.657 0.000 0.278 158 L C 0.241 177.177 176.870 0.110 0.000 1.106 158 L CA -0.443 54.435 54.840 0.063 0.000 0.824 158 L CB 0.877 42.965 42.059 0.048 0.000 1.142 158 L HN 0.505 nan 8.230 nan 0.000 0.443 159 D N 2.158 122.630 120.400 0.121 0.000 2.414 159 D HA 0.232 3.277 4.640 -2.657 0.000 0.241 159 D C -1.372 175.114 176.300 0.310 0.000 1.008 159 D CA -0.480 53.641 54.000 0.203 0.000 1.001 159 D CB 2.282 43.152 40.800 0.116 0.000 1.277 159 D HN 0.327 nan 8.370 nan 0.000 0.538 160 Y N 0.439 120.922 120.300 0.306 0.000 2.327 160 Y HA 0.238 3.192 4.550 -2.659 0.000 0.325 160 Y C -0.162 175.893 175.900 0.258 0.000 0.999 160 Y CA -0.840 57.449 58.100 0.316 0.000 1.195 160 Y CB 0.887 39.557 38.460 0.349 0.000 1.132 160 Y HN 0.605 nan 8.280 nan 0.000 0.455 161 K N 5.446 125.576 120.400 -0.451 0.000 3.077 161 K HA -0.269 2.457 4.320 -2.657 0.000 0.264 161 K C -0.051 176.473 176.600 -0.127 0.000 1.008 161 K CA 1.111 57.189 56.287 -0.349 0.000 0.740 161 K CB -0.709 31.499 32.500 -0.488 0.000 1.273 161 K HN 0.889 nan 8.250 nan 0.000 0.477 162 E N -2.518 117.651 120.200 -0.052 0.000 3.916 162 E HA -0.238 2.518 4.350 -2.657 0.000 0.331 162 E C -0.066 176.521 176.600 -0.022 0.000 0.729 162 E CA 1.585 57.970 56.400 -0.026 0.000 1.222 162 E CB -0.955 28.717 29.700 -0.046 0.000 1.633 162 E HN 0.737 nan 8.360 nan 0.000 0.437 163 Q N -1.585 118.210 119.800 -0.008 0.000 2.252 163 Q HA 0.492 3.238 4.340 -2.657 0.000 0.256 163 Q C 0.126 176.144 176.000 0.029 0.000 1.020 163 Q CA -0.588 55.140 55.803 -0.125 0.000 0.913 163 Q CB 0.747 29.272 28.738 -0.356 0.000 1.286 163 Q HN 0.121 nan 8.270 nan 0.000 0.480 164 Y N -1.962 118.362 120.300 0.041 0.000 4.929 164 Y HA -0.319 2.636 4.550 -2.658 0.000 0.253 164 Y C 1.275 177.172 175.900 -0.004 0.000 0.946 164 Y CA 0.947 59.062 58.100 0.025 0.000 1.905 164 Y CB -1.347 37.154 38.460 0.067 0.000 1.400 164 Y HN 0.594 nan 8.280 nan 0.000 0.531 165 R N 1.219 121.781 120.500 0.103 0.000 2.193 165 R HA -0.086 2.660 4.340 -2.657 0.000 0.229 165 R C 1.582 177.893 176.300 0.018 0.000 1.110 165 R CA 1.334 57.467 56.100 0.053 0.000 0.988 165 R CB -0.335 29.976 30.300 0.018 0.000 0.871 165 R HN 0.677 nan 8.270 nan 0.000 0.458 166 N N 1.047 119.751 118.700 0.008 0.000 2.398 166 N HA -0.047 3.099 4.740 -2.657 0.000 0.188 166 N C 0.402 175.908 175.510 -0.007 0.000 1.122 166 N CA 0.178 53.226 53.050 -0.003 0.000 0.866 166 N CB 0.008 38.488 38.487 -0.012 0.000 0.970 166 N HN 0.136 nan 8.380 nan 0.000 0.462 167 L N 1.899 123.096 121.223 -0.045 0.000 2.485 167 L HA 0.101 2.847 4.340 -2.657 0.000 0.275 167 L C -1.058 175.734 176.870 -0.130 0.000 1.207 167 L CA -1.038 53.676 54.840 -0.210 0.000 0.855 167 L CB 0.551 42.308 42.059 -0.503 0.000 1.114 167 L HN -0.020 nan 8.230 nan 0.000 0.485 168 P HA 0.001 nan 4.420 nan 0.000 0.253 168 P C -1.003 176.348 177.300 0.086 0.000 1.260 168 P CA 0.586 63.751 63.100 0.109 0.000 0.800 168 P CB -0.005 31.786 31.700 0.152 0.000 1.162 169 Y N -3.468 116.859 120.300 0.046 0.000 2.677 169 Y HA 0.654 3.610 4.550 -2.657 0.000 0.334 169 Y C -0.941 174.947 175.900 -0.021 0.000 1.154 169 Y CA -1.960 56.104 58.100 -0.060 0.000 1.070 169 Y CB 0.509 38.935 38.460 -0.058 0.000 1.294 169 Y HN -0.429 nan 8.280 nan 0.000 0.475 170 V N 1.896 121.888 119.914 0.130 0.000 2.370 170 V HA 0.783 3.308 4.120 -2.657 0.000 0.283 170 V C 0.270 176.475 176.094 0.185 0.000 1.023 170 V CA 0.030 62.371 62.300 0.067 0.000 0.857 170 V CB 0.628 32.424 31.823 -0.044 0.000 0.985 170 V HN 1.093 nan 8.190 nan 0.000 0.443 171 G N 3.155 112.065 108.800 0.182 0.000 2.600 171 G HA2 0.651 3.016 3.960 -2.657 0.000 0.303 171 G HA3 0.651 3.016 3.960 -2.657 0.000 0.303 171 G C -1.209 173.739 174.900 0.080 0.000 1.253 171 G CA -0.663 44.553 45.100 0.193 0.000 0.974 171 G HN 0.483 nan 8.290 nan 0.000 0.483 172 V N 1.151 121.100 119.914 0.058 0.000 2.407 172 V HA 0.285 2.811 4.120 -2.657 0.000 0.278 172 V C 0.031 176.138 176.094 0.021 0.000 1.037 172 V CA -0.683 61.647 62.300 0.050 0.000 0.900 172 V CB 1.170 33.018 31.823 0.041 0.000 0.983 172 V HN 0.600 nan 8.190 nan 0.000 0.459 173 L N 6.180 127.404 121.223 0.001 0.000 2.380 173 L HA 0.301 3.047 4.340 -2.657 0.000 0.273 173 L C 0.593 177.444 176.870 -0.031 0.000 1.138 173 L CA 0.228 55.008 54.840 -0.101 0.000 0.832 173 L CB 0.425 42.325 42.059 -0.265 0.000 1.124 173 L HN 0.554 nan 8.230 nan 0.000 0.454 174 K N 6.683 127.032 120.400 -0.086 0.000 2.448 174 K HA 0.042 2.767 4.320 -2.657 0.000 0.278 174 K C -1.629 174.810 176.600 -0.268 0.000 1.009 174 K CA -1.011 55.209 56.287 -0.112 0.000 0.995 174 K CB 0.185 32.626 32.500 -0.098 0.000 0.917 174 K HN 0.463 nan 8.250 nan 0.000 0.481 175 P HA -0.268 nan 4.420 nan 0.000 0.216 175 P C 1.417 178.230 177.300 -0.810 0.000 1.154 175 P CA 1.299 63.923 63.100 -0.794 0.000 0.865 175 P CB 0.182 31.646 31.700 -0.394 0.000 0.789 176 S N -1.001 114.445 115.700 -0.423 0.000 2.387 176 S HA -0.153 2.723 4.470 -2.657 0.000 0.230 176 S C 1.838 176.266 174.600 -0.287 0.000 1.035 176 S CA 1.510 59.534 58.200 -0.292 0.000 1.014 176 S CB -1.099 62.004 63.200 -0.163 0.000 0.836 176 S HN -0.107 nan 8.310 nan 0.000 0.466 177 V N 0.927 120.652 119.914 -0.315 0.000 2.427 177 V HA -0.097 2.429 4.120 -2.657 0.000 0.248 177 V C 1.983 177.916 176.094 -0.268 0.000 1.051 177 V CA 1.879 64.054 62.300 -0.208 0.000 1.048 177 V CB -0.984 30.743 31.823 -0.160 0.000 0.666 177 V HN 0.880 nan 8.190 nan 0.000 0.456 178 Y N -0.138 119.857 120.300 -0.509 0.000 2.531 178 Y HA 0.632 3.587 4.550 -2.657 0.000 0.249 178 Y C 0.541 176.325 175.900 -0.194 0.000 1.168 178 Y CA -0.128 57.651 58.100 -0.535 0.000 1.226 178 Y CB -0.154 37.624 38.460 -1.136 0.000 1.177 178 Y HN 0.267 nan 8.280 nan 0.000 0.527 179 S N 0.000 115.494 115.700 -0.344 0.000 2.498 179 S HA 0.000 2.876 4.470 -2.657 0.000 0.327 179 S CA 0.000 58.089 58.200 -0.184 0.000 1.107 179 S CB 0.000 63.071 63.200 -0.215 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517