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 3i9c_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 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 K N 2.482 122.905 120.400 0.039 0.000 2.396 2 K HA -0.160 4.160 4.320 -0.000 0.000 0.248 2 K C -0.937 175.698 176.600 0.057 0.000 1.076 2 K CA 1.472 57.785 56.287 0.043 0.000 1.162 2 K CB -0.819 31.706 32.500 0.041 0.000 0.743 2 K HN 0.623 nan 8.250 nan 0.000 0.490 3 E N 1.189 121.425 120.200 0.059 0.000 2.781 3 E HA 0.191 4.541 4.350 -0.000 0.000 0.352 3 E C -1.344 175.296 176.600 0.066 0.000 1.075 3 E CA -0.755 55.692 56.400 0.079 0.000 0.863 3 E CB 0.347 30.100 29.700 0.088 0.000 1.410 3 E HN 0.259 nan 8.360 nan 0.000 0.393 4 V N 1.114 121.058 119.914 0.049 0.000 2.454 4 V HA 0.570 4.690 4.120 -0.000 0.000 0.267 4 V C 0.697 176.794 176.094 0.004 0.000 0.993 4 V CA -0.200 62.115 62.300 0.025 0.000 0.836 4 V CB 0.733 32.567 31.823 0.018 0.000 1.055 4 V HN 0.686 nan 8.190 nan 0.000 0.452 5 A N 3.669 126.474 122.820 -0.025 0.000 2.251 5 A HA 0.674 4.994 4.320 -0.000 0.000 0.277 5 A C 0.110 177.654 177.584 -0.065 0.000 1.313 5 A CA -0.119 51.877 52.037 -0.069 0.000 0.813 5 A CB 0.481 19.359 19.000 -0.205 0.000 1.210 5 A HN 0.798 nan 8.150 nan 0.000 0.509 6 V N 0.355 120.221 119.914 -0.079 0.000 2.439 6 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 6 V C -1.111 174.964 176.094 -0.033 0.000 1.008 6 V CA -0.337 61.930 62.300 -0.055 0.000 0.846 6 V CB 0.584 32.375 31.823 -0.053 0.000 1.031 6 V HN 0.739 nan 8.190 nan 0.000 0.441 7 Y N 5.235 125.451 120.300 -0.140 0.000 2.393 7 Y HA 0.672 5.222 4.550 -0.000 0.000 0.338 7 Y C 0.094 175.939 175.900 -0.092 0.000 1.029 7 Y CA -0.949 57.073 58.100 -0.130 0.000 1.239 7 Y CB 0.902 39.282 38.460 -0.134 0.000 1.170 7 Y HN 0.757 nan 8.280 nan 0.000 0.515 8 Q N 4.172 123.934 119.800 -0.064 0.000 2.215 8 Q HA 0.478 4.818 4.340 -0.000 0.000 0.256 8 Q C -0.420 175.487 176.000 -0.155 0.000 0.972 8 Q CA -0.929 54.759 55.803 -0.193 0.000 0.889 8 Q CB 0.969 29.629 28.738 -0.131 0.000 1.281 8 Q HN 0.786 nan 8.270 nan 0.000 0.456 9 I N 2.274 122.726 120.570 -0.197 0.000 3.183 9 I HA -0.272 3.898 4.170 -0.000 0.000 0.256 9 I C -1.553 174.565 176.117 0.000 0.000 1.021 9 I CA -0.269 60.962 61.300 -0.114 0.000 2.322 9 I CB -0.119 37.816 38.000 -0.107 0.000 0.945 9 I HN 0.679 nan 8.210 nan 0.000 0.381 10 P HA -0.119 nan 4.420 nan 0.000 0.216 10 P C 1.188 178.534 177.300 0.076 0.000 1.153 10 P CA 1.118 64.300 63.100 0.137 0.000 0.848 10 P CB 0.444 32.253 31.700 0.182 0.000 0.787 11 V N -4.295 115.648 119.914 0.048 0.000 4.311 11 V HA 0.060 4.180 4.120 -0.000 0.000 0.154 11 V C 1.506 177.606 176.094 0.010 0.000 1.381 11 V CA 0.146 62.467 62.300 0.036 0.000 1.066 11 V CB -0.378 31.472 31.823 0.045 0.000 1.129 11 V HN -0.125 nan 8.190 nan 0.000 0.612 12 L N 0.537 121.766 121.223 0.010 0.000 2.639 12 L HA 0.314 4.654 4.340 -0.000 0.000 0.183 12 L C 1.139 177.996 176.870 -0.023 0.000 1.308 12 L CA 0.884 55.720 54.840 -0.006 0.000 0.875 12 L CB -0.475 41.586 42.059 0.003 0.000 1.189 12 L HN 0.443 nan 8.230 nan 0.000 0.523 13 S N 1.713 117.405 115.700 -0.014 0.000 4.176 13 S HA -0.056 4.414 4.470 -0.000 0.000 0.501 13 S C -2.335 172.216 174.600 -0.082 0.000 0.996 13 S CA -0.989 57.191 58.200 -0.033 0.000 1.361 13 S CB -1.411 61.785 63.200 -0.006 0.000 0.860 13 S HN 0.051 nan 8.310 nan 0.000 0.534 14 P HA 0.042 nan 4.420 nan 0.000 0.264 14 P C 1.038 178.233 177.300 -0.175 0.000 1.179 14 P CA 1.063 64.094 63.100 -0.115 0.000 0.763 14 P CB 0.394 32.040 31.700 -0.090 0.000 0.806 15 S N 2.464 118.044 115.700 -0.199 0.000 3.917 15 S HA -0.273 4.197 4.470 -0.000 0.000 0.601 15 S C 1.229 175.542 174.600 -0.479 0.000 2.206 15 S CA 2.389 60.427 58.200 -0.270 0.000 4.167 15 S CB -1.508 61.565 63.200 -0.212 0.000 0.372 15 S HN 0.913 nan 8.310 nan 0.000 0.766 16 G N -0.236 108.212 108.800 -0.586 0.000 3.859 16 G HA2 0.166 4.126 3.960 -0.000 0.000 0.198 16 G HA3 0.166 4.126 3.960 -0.000 0.000 0.198 16 G C -0.026 174.495 174.900 -0.631 0.000 0.972 16 G CA 0.714 45.126 45.100 -1.147 0.000 0.882 16 G HN 1.272 nan 8.290 nan 0.000 0.364 17 R N 1.295 121.567 120.500 -0.381 0.000 2.032 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.322 17 R C 0.100 176.448 176.300 0.080 0.000 1.173 17 R CA 1.352 57.393 56.100 -0.098 0.000 1.133 17 R CB -0.814 29.433 30.300 -0.087 0.000 3.148 17 R HN 0.756 nan 8.270 nan 0.000 0.502 18 R N 2.374 122.955 120.500 0.135 0.000 3.151 18 R HA 0.555 4.895 4.340 -0.000 0.000 0.231 18 R C -0.692 175.604 176.300 -0.007 0.000 1.511 18 R CA -0.043 56.122 56.100 0.109 0.000 1.047 18 R CB 1.271 31.632 30.300 0.103 0.000 1.565 18 R HN 0.781 nan 8.270 nan 0.000 0.513 19 E N 0.689 120.868 120.200 -0.034 0.000 2.405 19 E HA 0.310 4.660 4.350 -0.000 0.000 0.283 19 E C -1.887 174.750 176.600 0.061 0.000 1.140 19 E CA -0.799 55.594 56.400 -0.010 0.000 0.904 19 E CB 1.059 30.776 29.700 0.028 0.000 1.209 19 E HN 0.401 nan 8.360 nan 0.000 0.428 20 L N 1.398 122.724 121.223 0.172 0.000 2.505 20 L HA 0.705 5.045 4.340 -0.000 0.000 0.259 20 L C -0.296 176.723 176.870 0.248 0.000 0.952 20 L CA 0.066 55.069 54.840 0.273 0.000 0.840 20 L CB 1.828 44.201 42.059 0.523 0.000 1.358 20 L HN 1.185 nan 8.230 nan 0.000 0.409 21 A N 2.508 125.418 122.820 0.150 0.000 3.447 21 A HA -0.176 4.144 4.320 -0.000 0.000 0.931 21 A C 1.112 178.753 177.584 0.097 0.000 2.028 21 A CA 1.002 53.096 52.037 0.095 0.000 2.676 21 A CB -1.065 17.966 19.000 0.052 0.000 1.495 21 A HN 1.819 nan 8.150 nan 0.000 0.766 22 A N -0.353 122.505 122.820 0.063 0.000 2.215 22 A HA 0.241 4.561 4.320 -0.000 0.000 0.208 22 A C 0.659 178.290 177.584 0.078 0.000 1.296 22 A CA 1.165 53.239 52.037 0.063 0.000 0.918 22 A CB -0.743 18.281 19.000 0.040 0.000 0.806 22 A HN 0.625 nan 8.150 nan 0.000 0.490 23 D N 0.350 120.814 120.400 0.107 0.000 2.636 23 D HA 0.101 4.741 4.640 -0.000 0.000 0.256 23 D C 0.201 176.618 176.300 0.195 0.000 1.280 23 D CA 0.582 54.668 54.000 0.144 0.000 0.910 23 D CB 0.094 41.013 40.800 0.198 0.000 1.045 23 D HN 0.261 nan 8.370 nan 0.000 0.472 24 L N 0.064 121.371 121.223 0.139 0.000 2.301 24 L HA 0.282 4.622 4.340 -0.000 0.000 0.249 24 L C -1.595 175.332 176.870 0.094 0.000 1.069 24 L CA -1.734 53.181 54.840 0.126 0.000 0.865 24 L CB 1.970 44.096 42.059 0.110 0.000 1.467 24 L HN -0.234 nan 8.230 nan 0.000 0.419 25 P HA -0.298 nan 4.420 nan 0.000 0.224 25 P C 0.650 177.985 177.300 0.058 0.000 0.980 25 P CA 2.614 65.755 63.100 0.067 0.000 1.028 25 P CB 0.251 31.986 31.700 0.059 0.000 0.617 26 A N -2.202 120.647 122.820 0.049 0.000 4.018 26 A HA -0.272 4.048 4.320 -0.000 0.000 0.252 26 A C 1.385 178.992 177.584 0.039 0.000 0.872 26 A CA 2.062 54.123 52.037 0.041 0.000 1.417 26 A CB -2.111 16.913 19.000 0.040 0.000 1.002 26 A HN 0.543 nan 8.150 nan 0.000 0.777 27 E N -2.213 118.013 120.200 0.044 0.000 3.902 27 E HA 0.285 4.635 4.350 -0.000 0.000 0.247 27 E C 0.586 177.217 176.600 0.051 0.000 1.284 27 E CA -0.028 56.399 56.400 0.044 0.000 1.773 27 E CB -0.469 29.257 29.700 0.043 0.000 1.684 27 E HN 1.448 nan 8.360 nan 0.000 0.762 28 I N 2.983 123.588 120.570 0.059 0.000 7.369 28 I HA -0.260 3.910 4.170 -0.000 0.000 0.126 28 I C -0.500 175.658 176.117 0.069 0.000 1.710 28 I CA 0.200 61.540 61.300 0.066 0.000 2.273 28 I CB -1.891 36.148 38.000 0.064 0.000 3.400 28 I HN 0.185 nan 8.210 nan 0.000 0.235 29 N N 5.867 124.614 118.700 0.078 0.000 2.457 29 N HA 0.535 5.275 4.740 -0.000 0.000 0.250 29 N C -1.480 174.099 175.510 0.115 0.000 0.982 29 N CA -2.154 50.952 53.050 0.093 0.000 0.941 29 N CB 1.795 40.340 38.487 0.097 0.000 1.120 29 N HN 0.039 nan 8.380 nan 0.000 0.505 30 P HA -0.177 nan 4.420 nan 0.000 0.211 30 P C 0.899 178.308 177.300 0.180 0.000 1.179 30 P CA 1.388 64.568 63.100 0.133 0.000 0.910 30 P CB -0.108 31.656 31.700 0.107 0.000 0.785 31 H N -0.685 118.452 119.070 0.111 0.000 2.472 31 H HA -0.168 4.388 4.556 -0.000 0.000 0.296 31 H C 1.798 177.293 175.328 0.279 0.000 1.120 31 H CA 1.388 57.533 56.048 0.163 0.000 1.250 31 H CB -0.865 28.949 29.762 0.088 0.000 1.366 31 H HN 0.003 nan 8.280 nan 0.000 0.524 32 L N -1.054 120.237 121.223 0.114 0.000 1.993 32 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 32 L C 2.020 178.931 176.870 0.067 0.000 1.074 32 L CA 1.276 56.153 54.840 0.062 0.000 0.746 32 L CB -0.413 41.702 42.059 0.093 0.000 0.896 32 L HN 0.306 nan 8.230 nan 0.000 0.435 33 L N -0.182 121.107 121.223 0.110 0.000 2.103 33 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 33 L C 2.198 179.158 176.870 0.150 0.000 1.080 33 L CA 2.324 57.239 54.840 0.124 0.000 0.764 33 L CB -1.070 41.070 42.059 0.136 0.000 0.890 33 L HN 0.600 nan 8.230 nan 0.000 0.435 34 W N 0.705 121.991 121.300 -0.023 0.000 2.354 34 W HA -0.203 4.457 4.660 -0.000 0.000 0.315 34 W C 2.431 178.942 176.519 -0.013 0.000 1.206 34 W CA 1.908 59.242 57.345 -0.019 0.000 1.290 34 W CB -0.271 29.149 29.460 -0.067 0.000 1.152 34 W HN 0.188 nan 8.180 nan 0.000 0.489 35 E N -0.238 119.861 120.200 -0.169 0.000 2.209 35 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 35 E C 1.980 178.490 176.600 -0.151 0.000 0.993 35 E CA 1.695 57.883 56.400 -0.354 0.000 0.819 35 E CB -0.225 29.397 29.700 -0.130 0.000 0.745 35 E HN 0.282 nan 8.360 nan 0.000 0.477 36 V N 0.204 120.096 119.914 -0.036 0.000 2.649 36 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 36 V C 2.247 178.414 176.094 0.121 0.000 1.054 36 V CA 0.731 63.092 62.300 0.101 0.000 1.073 36 V CB -0.042 31.843 31.823 0.104 0.000 0.699 36 V HN 0.082 nan 8.190 nan 0.000 0.463 37 V N 0.620 120.540 119.914 0.011 0.000 2.270 37 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 37 V C 2.596 178.607 176.094 -0.140 0.000 1.043 37 V CA 2.454 64.752 62.300 -0.003 0.000 1.014 37 V CB -0.814 31.047 31.823 0.064 0.000 0.645 37 V HN 0.505 nan 8.190 nan 0.000 0.447 38 R N -0.953 119.376 120.500 -0.286 0.000 2.113 38 R HA -0.295 4.045 4.340 -0.000 0.000 0.244 38 R C 2.165 178.393 176.300 -0.121 0.000 1.142 38 R CA 2.655 58.578 56.100 -0.294 0.000 0.953 38 R CB -0.554 29.384 30.300 -0.605 0.000 0.860 38 R HN 0.636 nan 8.270 nan 0.000 0.438 39 W N 1.749 122.925 121.300 -0.208 0.000 2.333 39 W HA -0.227 4.433 4.660 -0.000 0.000 0.316 39 W C 2.010 178.323 176.519 -0.344 0.000 1.215 39 W CA 2.016 59.172 57.345 -0.315 0.000 1.278 39 W CB -0.413 28.896 29.460 -0.252 0.000 1.154 39 W HN 0.218 nan 8.180 nan 0.000 0.486 40 Q N -0.116 119.360 119.800 -0.540 0.000 2.084 40 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 40 Q C 2.211 177.850 176.000 -0.602 0.000 0.978 40 Q CA 1.766 57.124 55.803 -0.742 0.000 0.844 40 Q CB -0.726 27.761 28.738 -0.417 0.000 0.898 40 Q HN 0.378 nan 8.270 nan 0.000 0.426 41 L N 0.001 120.944 121.223 -0.467 0.000 2.622 41 L HA -0.040 4.300 4.340 -0.000 0.000 0.233 41 L C 1.914 178.596 176.870 -0.314 0.000 1.156 41 L CA 0.211 54.811 54.840 -0.399 0.000 0.866 41 L CB -0.353 41.504 42.059 -0.336 0.000 0.980 41 L HN 0.191 nan 8.230 nan 0.000 0.448 42 A N 1.361 123.976 122.820 -0.341 0.000 1.941 42 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 42 A C 2.083 179.485 177.584 -0.303 0.000 1.368 42 A CA 0.449 52.352 52.037 -0.223 0.000 0.651 42 A CB -0.248 18.700 19.000 -0.087 0.000 1.064 42 A HN 0.358 nan 8.150 nan 0.000 0.492 43 K N 0.894 120.992 120.400 -0.503 0.000 2.589 43 K HA -0.189 4.131 4.320 -0.000 0.000 0.195 43 K C 1.452 177.840 176.600 -0.353 0.000 1.042 43 K CA 1.652 57.673 56.287 -0.444 0.000 0.940 43 K CB -0.363 31.735 32.500 -0.669 0.000 0.776 43 K HN 0.618 nan 8.250 nan 0.000 0.487 44 R N 0.586 120.872 120.500 -0.357 0.000 2.290 44 R HA 0.154 4.494 4.340 -0.000 0.000 0.197 44 R C 0.692 176.849 176.300 -0.238 0.000 0.913 44 R CA -0.572 55.356 56.100 -0.286 0.000 1.040 44 R CB -0.041 30.076 30.300 -0.306 0.000 0.992 44 R HN -0.034 nan 8.270 nan 0.000 0.500 45 R N 1.382 121.722 120.500 -0.265 0.000 2.698 45 R HA 0.028 4.368 4.340 -0.000 0.000 0.266 45 R C 0.619 176.787 176.300 -0.220 0.000 1.026 45 R CA 0.412 56.330 56.100 -0.304 0.000 1.102 45 R CB 0.580 30.573 30.300 -0.512 0.000 0.978 45 R HN 0.210 nan 8.270 nan 0.000 0.436 46 R N 1.939 122.320 120.500 -0.199 0.000 2.175 46 R HA 0.117 4.457 4.340 -0.000 0.000 0.202 46 R C 0.618 176.876 176.300 -0.071 0.000 1.018 46 R CA 0.620 56.651 56.100 -0.115 0.000 1.029 46 R CB 0.295 30.539 30.300 -0.094 0.000 0.959 46 R HN 0.976 nan 8.270 nan 0.000 0.480 47 G N 2.100 110.841 108.800 -0.100 0.000 2.366 47 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.299 47 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.299 47 G C 0.512 175.434 174.900 0.035 0.000 1.020 47 G CA 0.912 46.025 45.100 0.022 0.000 1.026 47 G HN 0.470 nan 8.290 nan 0.000 0.512 48 T N -3.326 111.228 114.554 0.000 0.000 3.163 48 T HA 0.630 4.980 4.350 -0.000 0.000 0.252 48 T C 1.071 175.777 174.700 0.011 0.000 1.056 48 T CA 0.826 62.929 62.100 0.004 0.000 0.947 48 T CB 0.891 69.751 68.868 -0.012 0.000 1.016 48 T HN 1.564 nan 8.240 nan 0.000 0.554 49 A N 1.219 124.052 122.820 0.023 0.000 2.347 49 A HA 0.672 4.992 4.320 -0.000 0.000 0.287 49 A C 0.306 177.910 177.584 0.033 0.000 1.199 49 A CA -0.538 51.514 52.037 0.026 0.000 0.851 49 A CB 0.320 19.340 19.000 0.034 0.000 1.118 49 A HN 0.391 nan 8.150 nan 0.000 0.525 50 S N 1.221 116.934 115.700 0.021 0.000 2.569 50 S HA 0.858 5.328 4.470 -0.000 0.000 0.280 50 S C -0.196 174.410 174.600 0.011 0.000 1.111 50 S CA 0.153 58.365 58.200 0.019 0.000 0.887 50 S CB 1.606 64.814 63.200 0.013 0.000 1.095 50 S HN 1.434 nan 8.310 nan 0.000 0.476 51 T N 0.652 115.211 114.554 0.008 0.000 2.887 51 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 51 T C -1.243 173.447 174.700 -0.017 0.000 1.087 51 T CA -0.920 61.178 62.100 -0.004 0.000 1.009 51 T CB 1.257 70.125 68.868 0.001 0.000 1.203 51 T HN 0.426 nan 8.240 nan 0.000 0.518 52 K N 1.522 121.901 120.400 -0.034 0.000 2.248 52 K HA 0.510 4.830 4.320 -0.000 0.000 0.281 52 K C 0.214 176.776 176.600 -0.065 0.000 1.054 52 K CA -0.213 56.041 56.287 -0.055 0.000 0.903 52 K CB 1.148 33.600 32.500 -0.079 0.000 1.077 52 K HN 0.779 nan 8.250 nan 0.000 0.474 53 T N 1.813 116.331 114.554 -0.060 0.000 2.899 53 T HA 0.064 4.414 4.350 -0.000 0.000 0.295 53 T C 1.424 176.071 174.700 -0.089 0.000 1.033 53 T CA -0.267 61.793 62.100 -0.067 0.000 1.084 53 T CB 0.571 69.411 68.868 -0.047 0.000 0.979 53 T HN 0.747 nan 8.240 nan 0.000 0.532 54 R N 2.084 122.527 120.500 -0.094 0.000 2.204 54 R HA -0.153 4.187 4.340 -0.000 0.000 0.253 54 R C 1.885 178.131 176.300 -0.090 0.000 1.172 54 R CA 2.244 58.288 56.100 -0.093 0.000 0.994 54 R CB -0.884 29.369 30.300 -0.079 0.000 0.874 54 R HN 0.767 nan 8.270 nan 0.000 0.462 55 G N -0.723 108.034 108.800 -0.073 0.000 2.744 55 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.211 55 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.211 55 G C 0.869 175.729 174.900 -0.068 0.000 1.146 55 G CA -0.011 45.053 45.100 -0.060 0.000 0.787 55 G HN 0.394 nan 8.290 nan 0.000 0.534 56 E N -0.118 120.035 120.200 -0.078 0.000 2.442 56 E HA 0.160 4.510 4.350 -0.000 0.000 0.195 56 E C 0.934 177.465 176.600 -0.114 0.000 1.030 56 E CA -0.426 55.928 56.400 -0.076 0.000 0.869 56 E CB 0.530 30.195 29.700 -0.059 0.000 0.857 56 E HN 0.154 nan 8.360 nan 0.000 0.505 57 V N 1.128 120.936 119.914 -0.177 0.000 3.367 57 V HA -0.073 4.047 4.120 -0.000 0.000 0.304 57 V C 0.969 176.910 176.094 -0.256 0.000 1.131 57 V CA 0.935 63.051 62.300 -0.307 0.000 1.233 57 V CB 1.054 32.562 31.823 -0.524 0.000 1.021 57 V HN 0.241 nan 8.190 nan 0.000 0.497 58 A N 2.416 125.072 122.820 -0.273 0.000 2.684 58 A HA 0.369 4.689 4.320 -0.000 0.000 0.288 58 A C 0.443 178.116 177.584 0.150 0.000 1.337 58 A CA -0.380 51.625 52.037 -0.055 0.000 0.946 58 A CB -0.373 18.629 19.000 0.004 0.000 1.093 58 A HN 0.800 nan 8.150 nan 0.000 0.543 59 Y N -1.448 118.822 120.300 -0.051 0.000 2.883 59 Y HA 0.273 4.823 4.550 -0.000 0.000 0.483 59 Y C 1.922 177.789 175.900 -0.055 0.000 1.442 59 Y CA -0.021 58.040 58.100 -0.065 0.000 2.027 59 Y CB 0.219 38.623 38.460 -0.092 0.000 1.757 59 Y HN 0.291 nan 8.280 nan 0.000 0.680 60 S N -1.242 114.546 115.700 0.146 0.000 2.817 60 S HA 0.344 4.814 4.470 -0.000 0.000 0.262 60 S C 0.447 175.062 174.600 0.026 0.000 1.051 60 S CA 0.510 58.740 58.200 0.050 0.000 1.185 60 S CB -0.378 62.827 63.200 0.009 0.000 1.152 60 S HN 1.126 nan 8.310 nan 0.000 0.653 61 G N 2.863 111.683 108.800 0.033 0.000 2.601 61 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.306 61 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.306 61 G C -0.064 174.832 174.900 -0.007 0.000 1.172 61 G CA 0.138 45.246 45.100 0.013 0.000 0.966 61 G HN 0.920 nan 8.290 nan 0.000 0.542 62 R N 0.773 121.269 120.500 -0.008 0.000 2.205 62 R HA -0.172 4.168 4.340 -0.000 0.000 0.308 62 R C 0.521 176.804 176.300 -0.029 0.000 1.114 62 R CA 1.262 57.353 56.100 -0.014 0.000 1.049 62 R CB -0.723 29.568 30.300 -0.016 0.000 2.891 62 R HN 0.887 nan 8.270 nan 0.000 0.511 63 K N 4.450 124.837 120.400 -0.022 0.000 2.473 63 K HA -0.096 4.224 4.320 -0.000 0.000 0.277 63 K C 1.869 178.437 176.600 -0.054 0.000 1.052 63 K CA 0.598 56.861 56.287 -0.039 0.000 1.114 63 K CB 0.300 32.793 32.500 -0.012 0.000 0.869 63 K HN 0.599 nan 8.250 nan 0.000 0.481 64 I N 2.042 122.516 120.570 -0.161 0.000 2.439 64 I HA 0.037 4.207 4.170 -0.000 0.000 0.251 64 I C -0.167 175.981 176.117 0.052 0.000 1.139 64 I CA 0.157 61.353 61.300 -0.174 0.000 1.438 64 I CB -0.003 37.750 38.000 -0.411 0.000 1.085 64 I HN 0.330 nan 8.210 nan 0.000 0.427 65 W N 0.739 122.087 121.300 0.079 0.000 3.129 65 W HA 0.418 5.078 4.660 -0.000 0.000 0.333 65 W C -2.196 174.344 176.519 0.036 0.000 1.141 65 W CA -2.669 54.711 57.345 0.058 0.000 1.224 65 W CB -0.100 29.403 29.460 0.072 0.000 1.393 65 W HN -0.286 nan 8.180 nan 0.000 0.499 66 P HA -0.346 nan 4.420 nan 0.000 0.225 66 P C 0.960 178.311 177.300 0.086 0.000 1.154 66 P CA 4.106 67.274 63.100 0.114 0.000 0.933 66 P CB 0.315 32.061 31.700 0.077 0.000 0.790 67 Q N -5.782 114.096 119.800 0.130 0.000 2.545 67 Q HA -0.092 4.248 4.340 -0.000 0.000 0.163 67 Q C -0.517 175.480 176.000 -0.005 0.000 0.584 67 Q CA 0.570 56.422 55.803 0.081 0.000 1.333 67 Q CB -1.632 27.120 28.738 0.024 0.000 0.878 67 Q HN 0.173 nan 8.270 nan 0.000 1.123 68 K N -0.058 120.292 120.400 -0.083 0.000 2.588 68 K HA 0.354 4.674 4.320 -0.000 0.000 0.250 68 K C -1.160 175.239 176.600 -0.334 0.000 0.972 68 K CA -0.222 55.892 56.287 -0.288 0.000 0.821 68 K CB 1.032 33.218 32.500 -0.523 0.000 1.249 68 K HN 0.373 nan 8.250 nan 0.000 0.442 69 H N -1.142 117.940 119.070 0.021 0.000 3.620 69 H HA -0.157 4.399 4.556 -0.000 0.000 0.169 69 H C 0.966 176.289 175.328 -0.009 0.000 0.912 69 H CA 1.529 57.580 56.048 0.006 0.000 1.226 69 H CB -1.791 27.977 29.762 0.010 0.000 0.963 69 H HN 0.640 nan 8.280 nan 0.000 0.401 70 T N -1.027 113.579 114.554 0.086 0.000 2.701 70 T HA 0.201 4.551 4.350 -0.000 0.000 0.263 70 T C 2.087 176.749 174.700 -0.062 0.000 1.040 70 T CA 2.816 64.907 62.100 -0.014 0.000 1.147 70 T CB -0.301 68.540 68.868 -0.046 0.000 0.865 70 T HN 0.844 nan 8.240 nan 0.000 0.426 71 G N 0.795 109.572 108.800 -0.038 0.000 2.284 71 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.201 71 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.201 71 G C 0.453 175.304 174.900 -0.080 0.000 0.998 71 G CA -0.404 44.666 45.100 -0.051 0.000 0.651 71 G HN 0.343 nan 8.290 nan 0.000 0.489 72 R N 0.668 121.083 120.500 -0.142 0.000 2.524 72 R HA 0.825 5.165 4.340 -0.000 0.000 0.236 72 R C 0.645 176.974 176.300 0.049 0.000 1.240 72 R CA 0.189 56.200 56.100 -0.148 0.000 1.111 72 R CB -0.184 29.733 30.300 -0.639 0.000 1.436 72 R HN 0.661 nan 8.270 nan 0.000 0.573 73 A N 1.260 124.188 122.820 0.180 0.000 2.293 73 A HA 0.332 4.652 4.320 -0.000 0.000 0.302 73 A C 0.295 177.871 177.584 -0.014 0.000 1.119 73 A CA -0.614 51.445 52.037 0.037 0.000 0.823 73 A CB 0.486 19.445 19.000 -0.068 0.000 1.097 73 A HN 0.634 nan 8.150 nan 0.000 0.491 74 R N 1.892 122.290 120.500 -0.171 0.000 2.543 74 R HA 0.290 4.630 4.340 -0.000 0.000 0.277 74 R C -1.344 174.674 176.300 -0.470 0.000 1.074 74 R CA 0.540 56.544 56.100 -0.161 0.000 1.076 74 R CB 0.108 30.353 30.300 -0.092 0.000 0.993 74 R HN 0.817 nan 8.270 nan 0.000 0.459 75 H N 0.576 119.577 119.070 -0.115 0.000 3.017 75 H HA 0.350 4.906 4.556 -0.000 0.000 0.346 75 H C -0.041 175.174 175.328 -0.189 0.000 1.286 75 H CA -0.058 55.845 56.048 -0.240 0.000 1.120 75 H CB 1.915 31.379 29.762 -0.497 0.000 1.860 75 H HN 0.763 nan 8.280 nan 0.000 0.542 76 G N 0.101 108.923 108.800 0.036 0.000 2.583 76 G HA2 0.109 4.069 3.960 -0.000 0.000 0.214 76 G HA3 0.109 4.069 3.960 -0.000 0.000 0.214 76 G C -0.318 174.572 174.900 -0.017 0.000 2.072 76 G CA -0.055 45.044 45.100 -0.002 0.000 0.745 76 G HN 0.634 nan 8.290 nan 0.000 0.762 77 D N 0.520 120.937 120.400 0.029 0.000 2.272 77 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 77 D C 0.922 177.276 176.300 0.091 0.000 0.990 77 D CA -0.665 53.343 54.000 0.013 0.000 0.931 77 D CB 1.933 42.749 40.800 0.026 0.000 1.195 77 D HN 0.473 nan 8.370 nan 0.000 0.477 78 I N -3.163 117.349 120.570 -0.097 0.000 3.233 78 I HA 0.444 4.614 4.170 -0.000 0.000 0.231 78 I C 1.602 177.830 176.117 0.186 0.000 1.255 78 I CA -0.359 60.736 61.300 -0.340 0.000 0.809 78 I CB -0.285 37.223 38.000 -0.820 0.000 1.688 78 I HN 0.634 nan 8.210 nan 0.000 0.910 79 G N 0.290 109.263 108.800 0.288 0.000 2.189 79 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 79 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 79 G C 0.381 175.323 174.900 0.070 0.000 0.975 79 G CA 0.278 45.422 45.100 0.074 0.000 0.644 79 G HN 1.304 nan 8.290 nan 0.000 0.537 80 A N 1.021 123.968 122.820 0.213 0.000 2.388 80 A HA 0.710 5.030 4.320 -0.000 0.000 0.257 80 A C 0.114 177.755 177.584 0.094 0.000 1.095 80 A CA -0.440 51.669 52.037 0.120 0.000 0.791 80 A CB 0.756 19.833 19.000 0.129 0.000 1.029 80 A HN 0.154 nan 8.150 nan 0.000 0.489 81 P HA -0.205 nan 4.420 nan 0.000 0.218 81 P C 0.869 178.164 177.300 -0.008 0.000 1.146 81 P CA 1.532 64.620 63.100 -0.019 0.000 0.820 81 P CB -0.284 31.370 31.700 -0.075 0.000 0.778 82 I N -6.127 114.410 120.570 -0.056 0.000 3.764 82 I HA 0.257 4.427 4.170 -0.000 0.000 0.312 82 I C 0.503 176.552 176.117 -0.113 0.000 1.340 82 I CA 0.024 61.261 61.300 -0.104 0.000 1.195 82 I CB -1.294 36.601 38.000 -0.174 0.000 1.068 82 I HN -0.271 nan 8.210 nan 0.000 0.421 83 F N 0.489 120.413 119.950 -0.044 0.000 2.881 83 F HA 0.316 4.843 4.527 -0.000 0.000 0.343 83 F C 1.269 177.069 175.800 -0.001 0.000 1.233 83 F CA -0.682 57.290 58.000 -0.046 0.000 1.262 83 F CB 0.600 39.562 39.000 -0.063 0.000 0.980 83 F HN -0.002 nan 8.300 nan 0.000 0.506 84 V N 0.734 120.765 119.914 0.194 0.000 0.671 84 V HA -0.504 3.616 4.120 -0.000 0.000 0.092 84 V C 2.340 178.505 176.094 0.119 0.000 1.074 84 V CA 2.133 64.509 62.300 0.127 0.000 3.161 84 V CB -1.643 30.251 31.823 0.118 0.000 0.350 84 V HN 0.548 nan 8.190 nan 0.000 0.326 85 G N 1.117 109.995 108.800 0.131 0.000 2.517 85 G HA2 0.018 3.978 3.960 -0.000 0.000 0.222 85 G HA3 0.018 3.978 3.960 -0.000 0.000 0.222 85 G C 0.841 175.832 174.900 0.153 0.000 1.109 85 G CA 1.313 46.522 45.100 0.182 0.000 0.746 85 G HN 1.656 nan 8.290 nan 0.000 0.576 86 G N -0.152 108.742 108.800 0.157 0.000 3.365 86 G HA2 0.361 4.321 3.960 -0.000 0.000 0.238 86 G HA3 0.361 4.321 3.960 -0.000 0.000 0.238 86 G C 0.676 175.546 174.900 -0.049 0.000 1.264 86 G CA 0.154 45.302 45.100 0.079 0.000 0.876 86 G HN 0.661 nan 8.290 nan 0.000 0.610 87 G N -1.694 107.056 108.800 -0.083 0.000 2.476 87 G HA2 0.527 4.487 3.960 -0.000 0.000 0.286 87 G HA3 0.527 4.487 3.960 -0.000 0.000 0.286 87 G C -0.063 174.792 174.900 -0.075 0.000 1.177 87 G CA 0.053 45.087 45.100 -0.110 0.000 0.870 87 G HN 1.067 nan 8.290 nan 0.000 0.528 88 V N 1.236 121.107 119.914 -0.072 0.000 2.953 88 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 88 V C 0.993 177.023 176.094 -0.108 0.000 1.073 88 V CA -0.364 61.898 62.300 -0.065 0.000 1.064 88 V CB 1.442 33.243 31.823 -0.038 0.000 1.047 88 V HN 0.549 nan 8.190 nan 0.000 0.478 89 V N 4.167 123.997 119.914 -0.140 0.000 5.415 89 V HA 0.119 4.239 4.120 -0.000 0.000 0.236 89 V C 0.655 176.583 176.094 -0.276 0.000 1.312 89 V CA 0.172 62.289 62.300 -0.304 0.000 0.815 89 V CB -0.351 31.270 31.823 -0.337 0.000 1.250 89 V HN 0.783 nan 8.190 nan 0.000 0.345 90 F N 2.081 122.030 119.950 -0.002 0.000 2.521 90 F HA 0.293 4.820 4.527 -0.000 0.000 0.384 90 F C 1.151 176.951 175.800 0.000 0.000 1.148 90 F CA -0.252 57.746 58.000 -0.003 0.000 1.364 90 F CB -1.586 37.412 39.000 -0.002 0.000 1.748 90 F HN 0.321 nan 8.300 nan 0.000 0.660 91 G N 2.113 110.974 108.800 0.103 0.000 2.432 91 G HA2 0.349 4.309 3.960 -0.000 0.000 0.257 91 G HA3 0.349 4.309 3.960 -0.000 0.000 0.257 91 G C -2.276 172.669 174.900 0.076 0.000 1.238 91 G CA -1.251 43.891 45.100 0.070 0.000 0.838 91 G HN 0.116 nan 8.290 nan 0.000 0.547 92 P HA 0.073 nan 4.420 nan 0.000 0.264 92 P C -0.649 176.683 177.300 0.052 0.000 1.179 92 P CA 0.365 63.503 63.100 0.064 0.000 0.763 92 P CB 0.880 32.618 31.700 0.064 0.000 0.806 93 K N 2.198 122.629 120.400 0.052 0.000 2.444 93 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 93 K C -2.316 174.313 176.600 0.049 0.000 0.993 93 K CA -2.169 54.142 56.287 0.041 0.000 0.847 93 K CB 1.047 33.568 32.500 0.034 0.000 1.340 93 K HN 0.324 nan 8.250 nan 0.000 0.446 94 P HA 0.092 nan 4.420 nan 0.000 0.270 94 P C -0.694 176.640 177.300 0.057 0.000 1.227 94 P CA 0.092 63.222 63.100 0.051 0.000 0.788 94 P CB 0.522 32.241 31.700 0.032 0.000 0.926 95 R N -0.887 119.664 120.500 0.085 0.000 5.084 95 R HA 0.189 4.529 4.340 -0.000 0.000 0.244 95 R C -1.883 174.515 176.300 0.163 0.000 0.947 95 R CA -0.848 55.296 56.100 0.073 0.000 1.334 95 R CB -0.649 29.654 30.300 0.005 0.000 1.209 95 R HN 0.449 nan 8.270 nan 0.000 0.675 96 D N 1.954 122.430 120.400 0.126 0.000 2.253 96 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 96 D C -0.310 176.153 176.300 0.272 0.000 1.049 96 D CA -0.513 53.613 54.000 0.209 0.000 0.929 96 D CB 0.665 41.523 40.800 0.097 0.000 1.176 96 D HN 0.621 nan 8.370 nan 0.000 0.437 97 Y N 0.119 120.417 120.300 -0.003 0.000 2.607 97 Y HA 0.149 4.699 4.550 -0.000 0.000 0.266 97 Y C 0.912 176.846 175.900 0.058 0.000 1.178 97 Y CA -0.823 57.299 58.100 0.037 0.000 1.226 97 Y CB 0.425 38.896 38.460 0.019 0.000 1.144 97 Y HN 0.416 nan 8.280 nan 0.000 0.528 98 S N 1.081 116.866 115.700 0.141 0.000 2.545 98 S HA 0.358 4.828 4.470 -0.000 0.000 0.275 98 S C -0.836 173.868 174.600 0.173 0.000 1.299 98 S CA -0.359 57.856 58.200 0.025 0.000 1.048 98 S CB 0.060 63.246 63.200 -0.023 0.000 0.938 98 S HN 0.336 nan 8.310 nan 0.000 0.496 99 Y N -0.709 119.702 120.300 0.185 0.000 2.433 99 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 99 Y C -0.318 175.758 175.900 0.295 0.000 1.026 99 Y CA -1.121 57.089 58.100 0.183 0.000 1.037 99 Y CB 0.587 39.129 38.460 0.135 0.000 1.245 99 Y HN 0.685 nan 8.280 nan 0.000 0.443 100 T N 2.497 117.223 114.554 0.286 0.000 2.738 100 T HA 0.371 4.721 4.350 -0.000 0.000 0.294 100 T C -0.391 174.288 174.700 -0.035 0.000 0.914 100 T CA -0.527 61.648 62.100 0.125 0.000 1.052 100 T CB 0.514 69.422 68.868 0.068 0.000 0.897 100 T HN 0.727 nan 8.240 nan 0.000 0.522 101 L N 5.686 126.663 121.223 -0.410 0.000 2.367 101 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 101 L C -2.282 174.344 176.870 -0.407 0.000 1.129 101 L CA -1.916 52.651 54.840 -0.456 0.000 0.839 101 L CB -0.000 41.516 42.059 -0.906 0.000 1.133 101 L HN 0.428 nan 8.230 nan 0.000 0.453 102 P HA -0.108 nan 4.420 nan 0.000 0.262 102 P C -0.138 177.033 177.300 -0.215 0.000 1.151 102 P CA 0.573 63.573 63.100 -0.166 0.000 0.757 102 P CB 0.309 31.944 31.700 -0.108 0.000 0.754 103 K N 2.848 123.148 120.400 -0.167 0.000 2.147 103 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 103 K C 1.704 178.230 176.600 -0.123 0.000 1.049 103 K CA 1.318 57.512 56.287 -0.156 0.000 0.936 103 K CB -0.103 32.335 32.500 -0.103 0.000 0.722 103 K HN 0.412 nan 8.250 nan 0.000 0.446 104 K N 0.680 121.022 120.400 -0.097 0.000 2.063 104 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 104 K C 2.037 178.594 176.600 -0.072 0.000 1.048 104 K CA 1.422 57.666 56.287 -0.071 0.000 0.928 104 K CB -0.089 32.379 32.500 -0.053 0.000 0.713 104 K HN -0.022 nan 8.250 nan 0.000 0.442 105 V N 1.475 121.333 119.914 -0.093 0.000 2.548 105 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 105 V C 1.898 177.934 176.094 -0.096 0.000 1.055 105 V CA 1.365 63.616 62.300 -0.082 0.000 1.065 105 V CB -0.532 31.233 31.823 -0.097 0.000 0.681 105 V HN 0.262 nan 8.190 nan 0.000 0.462 106 R N 0.453 120.856 120.500 -0.161 0.000 2.377 106 R HA -0.074 4.266 4.340 -0.000 0.000 0.207 106 R C 1.645 177.913 176.300 -0.053 0.000 1.075 106 R CA 0.676 56.684 56.100 -0.152 0.000 1.035 106 R CB -0.124 30.024 30.300 -0.253 0.000 0.857 106 R HN 0.477 nan 8.270 nan 0.000 0.475 107 K N -0.008 120.364 120.400 -0.047 0.000 2.353 107 K HA 0.137 4.457 4.320 -0.000 0.000 0.206 107 K C 1.645 178.243 176.600 -0.003 0.000 1.191 107 K CA 0.071 56.344 56.287 -0.024 0.000 0.897 107 K CB -0.060 32.412 32.500 -0.048 0.000 1.283 107 K HN -0.155 nan 8.250 nan 0.000 0.477 108 K N 1.156 121.550 120.400 -0.009 0.000 2.286 108 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 108 K C 1.922 178.543 176.600 0.036 0.000 1.045 108 K CA 1.420 57.713 56.287 0.011 0.000 0.935 108 K CB -0.485 32.021 32.500 0.010 0.000 0.737 108 K HN 0.379 nan 8.250 nan 0.000 0.460 109 G N 0.758 109.580 108.800 0.037 0.000 2.486 109 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.210 109 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.210 109 G C 1.534 176.486 174.900 0.087 0.000 1.168 109 G CA -0.040 45.098 45.100 0.062 0.000 0.820 109 G HN 0.224 nan 8.290 nan 0.000 0.544 110 L N 0.815 122.091 121.223 0.088 0.000 2.043 110 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 110 L C 3.083 180.059 176.870 0.178 0.000 1.075 110 L CA 1.826 56.743 54.840 0.128 0.000 0.752 110 L CB -0.230 41.904 42.059 0.125 0.000 0.891 110 L HN 0.281 nan 8.230 nan 0.000 0.432 111 A N 0.071 122.980 122.820 0.148 0.000 1.835 111 A HA -0.275 4.045 4.320 -0.000 0.000 0.215 111 A C 2.194 179.880 177.584 0.169 0.000 1.199 111 A CA 2.046 54.190 52.037 0.177 0.000 0.615 111 A CB -0.712 18.334 19.000 0.077 0.000 0.838 111 A HN 0.502 nan 8.150 nan 0.000 0.444 112 M N -0.261 119.410 119.600 0.118 0.000 2.255 112 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 112 M C 2.386 178.753 176.300 0.111 0.000 1.071 112 M CA 1.312 56.677 55.300 0.108 0.000 1.074 112 M CB -0.594 32.060 32.600 0.091 0.000 1.384 112 M HN 0.549 nan 8.290 nan 0.000 0.415 113 A N 0.191 123.080 122.820 0.114 0.000 1.845 113 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 113 A C 2.175 179.813 177.584 0.090 0.000 1.195 113 A CA 1.974 54.069 52.037 0.097 0.000 0.616 113 A CB -1.023 18.035 19.000 0.095 0.000 0.832 113 A HN 0.312 nan 8.150 nan 0.000 0.443 114 V N -0.105 119.875 119.914 0.111 0.000 2.626 114 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 114 V C 2.878 179.059 176.094 0.144 0.000 1.067 114 V CA 1.703 64.059 62.300 0.093 0.000 1.081 114 V CB -1.427 30.457 31.823 0.101 0.000 0.686 114 V HN 0.633 nan 8.190 nan 0.000 0.468 115 A N 0.757 123.672 122.820 0.158 0.000 1.832 115 A HA -0.260 4.060 4.320 -0.000 0.000 0.214 115 A C 2.076 179.723 177.584 0.104 0.000 1.204 115 A CA 1.911 54.032 52.037 0.141 0.000 0.606 115 A CB -0.883 18.194 19.000 0.128 0.000 0.849 115 A HN 0.536 nan 8.150 nan 0.000 0.445 116 D N -0.970 119.484 120.400 0.091 0.000 2.133 116 D HA -0.247 4.393 4.640 -0.000 0.000 0.192 116 D C 2.100 178.439 176.300 0.066 0.000 1.001 116 D CA 1.989 56.033 54.000 0.074 0.000 0.844 116 D CB -0.031 40.812 40.800 0.072 0.000 0.944 116 D HN 0.286 nan 8.370 nan 0.000 0.447 117 R N 0.255 120.795 120.500 0.067 0.000 2.064 117 R HA 0.115 4.455 4.340 -0.000 0.000 0.228 117 R C 2.179 178.515 176.300 0.060 0.000 1.144 117 R CA 1.975 58.109 56.100 0.057 0.000 0.932 117 R CB -1.201 29.127 30.300 0.048 0.000 0.833 117 R HN 0.180 nan 8.270 nan 0.000 0.429 118 A N 0.605 123.470 122.820 0.074 0.000 2.076 118 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 118 A C 2.215 179.839 177.584 0.066 0.000 1.160 118 A CA 1.719 53.801 52.037 0.075 0.000 0.653 118 A CB -0.625 18.443 19.000 0.113 0.000 0.801 118 A HN 0.410 nan 8.150 nan 0.000 0.455 119 R N -0.093 120.449 120.500 0.070 0.000 2.090 119 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 119 R C 1.738 178.065 176.300 0.045 0.000 1.110 119 R CA 1.442 57.577 56.100 0.059 0.000 0.973 119 R CB -0.228 30.110 30.300 0.063 0.000 0.869 119 R HN 0.661 nan 8.270 nan 0.000 0.440 120 E N -0.992 119.235 120.200 0.045 0.000 2.204 120 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 120 E C 0.685 177.303 176.600 0.030 0.000 0.989 120 E CA 0.851 57.273 56.400 0.036 0.000 0.824 120 E CB 0.163 29.885 29.700 0.038 0.000 0.756 120 E HN 0.653 nan 8.360 nan 0.000 0.477 121 G N 0.587 109.406 108.800 0.031 0.000 2.145 121 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.145 121 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.145 121 G C 0.269 175.183 174.900 0.023 0.000 1.017 121 G CA -0.064 45.049 45.100 0.022 0.000 0.682 121 G HN -0.085 nan 8.290 nan 0.000 0.504 122 K N -1.093 119.327 120.400 0.033 0.000 2.989 122 K HA 0.858 5.178 4.320 -0.000 0.000 0.260 122 K C 1.449 178.070 176.600 0.036 0.000 0.982 122 K CA -0.135 56.175 56.287 0.039 0.000 1.553 122 K CB -0.817 31.712 32.500 0.048 0.000 3.152 122 K HN 0.955 nan 8.250 nan 0.000 0.970 123 L N -0.351 120.900 121.223 0.046 0.000 3.470 123 L HA -0.299 4.041 4.340 -0.000 0.000 0.128 123 L C -0.123 176.768 176.870 0.035 0.000 4.405 123 L CA 2.158 57.022 54.840 0.040 0.000 0.603 123 L CB -1.662 40.418 42.059 0.036 0.000 3.528 123 L HN 0.603 nan 8.230 nan 0.000 0.821 124 L N 0.545 121.774 121.223 0.010 0.000 3.927 124 L HA -0.164 4.176 4.340 -0.000 0.000 0.540 124 L C 0.192 177.071 176.870 0.015 0.000 1.118 124 L CA 1.642 56.486 54.840 0.006 0.000 0.761 124 L CB -1.227 40.854 42.059 0.036 0.000 1.212 124 L HN 0.502 nan 8.230 nan 0.000 0.771 125 L N 2.969 124.157 121.223 -0.059 0.000 2.462 125 L HA 0.563 4.903 4.340 -0.000 0.000 0.272 125 L C 0.827 177.700 176.870 0.005 0.000 1.166 125 L CA -0.198 54.611 54.840 -0.053 0.000 0.880 125 L CB 0.157 42.047 42.059 -0.282 0.000 1.142 125 L HN 0.390 nan 8.230 nan 0.000 0.473 126 V N 0.302 120.240 119.914 0.039 0.000 3.234 126 V HA 0.682 4.802 4.120 -0.000 0.000 0.317 126 V C 0.130 176.184 176.094 -0.065 0.000 1.147 126 V CA -0.117 62.180 62.300 -0.005 0.000 1.037 126 V CB 1.902 33.721 31.823 -0.006 0.000 1.148 126 V HN 0.878 nan 8.190 nan 0.000 0.455 127 E N 0.536 120.669 120.200 -0.112 0.000 3.027 127 E HA 0.329 4.679 4.350 -0.000 0.000 0.221 127 E C 1.415 177.978 176.600 -0.062 0.000 1.070 127 E CA 0.645 57.006 56.400 -0.064 0.000 1.705 127 E CB -0.356 29.377 29.700 0.055 0.000 1.998 127 E HN 1.122 nan 8.360 nan 0.000 0.976 128 A N 1.358 124.200 122.820 0.036 0.000 2.028 128 A HA 0.049 4.369 4.320 -0.000 0.000 0.207 128 A C -0.291 177.568 177.584 0.458 0.000 1.396 128 A CA 0.018 52.171 52.037 0.194 0.000 1.257 128 A CB -1.687 17.394 19.000 0.135 0.000 0.752 128 A HN 0.196 nan 8.150 nan 0.000 0.549 129 F N 0.345 120.483 119.950 0.313 0.000 2.636 129 F HA 0.183 4.710 4.527 -0.000 0.000 0.338 129 F C 1.393 177.251 175.800 0.096 0.000 1.305 129 F CA -0.039 57.952 58.000 -0.015 0.000 1.138 129 F CB -0.432 38.450 39.000 -0.197 0.000 1.579 129 F HN 0.360 nan 8.300 nan 0.000 0.679 130 A N 1.965 125.052 122.820 0.444 0.000 2.640 130 A HA 0.485 4.805 4.320 -0.000 0.000 0.282 130 A C 1.477 179.215 177.584 0.257 0.000 1.357 130 A CA 0.243 52.456 52.037 0.292 0.000 0.946 130 A CB -0.678 18.472 19.000 0.250 0.000 1.065 130 A HN 0.607 nan 8.150 nan 0.000 0.541 131 G N -0.164 108.775 108.800 0.232 0.000 4.873 131 G HA2 0.421 4.381 3.960 -0.000 0.000 0.314 131 G HA3 0.421 4.381 3.960 -0.000 0.000 0.314 131 G C 0.293 175.248 174.900 0.091 0.000 1.426 131 G CA -0.005 45.203 45.100 0.179 0.000 1.136 131 G HN 0.275 nan 8.290 nan 0.000 0.589 132 V N 1.123 121.083 119.914 0.076 0.000 3.994 132 V HA 0.092 4.212 4.120 -0.000 0.000 0.269 132 V C 1.754 177.861 176.094 0.021 0.000 0.932 132 V CA 1.214 63.535 62.300 0.033 0.000 0.938 132 V CB 0.265 32.113 31.823 0.041 0.000 1.214 132 V HN 0.748 nan 8.190 nan 0.000 0.423 133 N N -0.605 118.100 118.700 0.008 0.000 2.932 133 N HA -0.193 4.547 4.740 -0.000 0.000 0.227 133 N C 0.588 176.091 175.510 -0.012 0.000 0.854 133 N CA 2.180 55.232 53.050 0.004 0.000 1.064 133 N CB -1.487 37.011 38.487 0.019 0.000 1.029 133 N HN 1.892 nan 8.380 nan 0.000 0.619 134 G N 0.391 109.177 108.800 -0.024 0.000 2.438 134 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.272 134 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.272 134 G C -0.453 174.433 174.900 -0.022 0.000 0.991 134 G CA 0.757 45.827 45.100 -0.049 0.000 1.348 134 G HN 0.562 nan 8.290 nan 0.000 0.483 135 K N 1.443 121.849 120.400 0.010 0.000 2.716 135 K HA 0.577 4.897 4.320 -0.000 0.000 0.249 135 K C 1.572 178.214 176.600 0.071 0.000 1.004 135 K CA 0.127 56.432 56.287 0.031 0.000 0.968 135 K CB 0.315 32.839 32.500 0.039 0.000 1.214 135 K HN 0.153 nan 8.250 nan 0.000 0.476 136 T N 2.401 116.991 114.554 0.060 0.000 2.693 136 T HA -0.330 4.020 4.350 -0.000 0.000 0.263 136 T C 1.233 176.045 174.700 0.187 0.000 1.046 136 T CA 2.094 64.263 62.100 0.115 0.000 1.160 136 T CB -0.173 68.743 68.868 0.081 0.000 0.853 136 T HN 0.579 nan 8.240 nan 0.000 0.462 137 K N 0.892 121.372 120.400 0.133 0.000 1.991 137 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 137 K C 2.458 179.149 176.600 0.151 0.000 1.049 137 K CA 1.759 58.124 56.287 0.130 0.000 0.932 137 K CB -0.320 32.233 32.500 0.089 0.000 0.717 137 K HN 0.545 nan 8.250 nan 0.000 0.441 138 E N 0.301 120.587 120.200 0.143 0.000 2.086 138 E HA -0.263 4.087 4.350 -0.000 0.000 0.205 138 E C 1.953 178.684 176.600 0.219 0.000 1.027 138 E CA 1.838 58.332 56.400 0.157 0.000 0.830 138 E CB -0.376 29.406 29.700 0.137 0.000 0.751 138 E HN 0.266 nan 8.360 nan 0.000 0.456 139 F N 1.617 121.636 119.950 0.114 0.000 2.102 139 F HA -0.196 4.331 4.527 0.000 0.000 0.298 139 F C 2.201 178.163 175.800 0.270 0.000 1.105 139 F CA 1.110 59.201 58.000 0.151 0.000 1.239 139 F CB -0.336 38.673 39.000 0.015 0.000 0.991 139 F HN 0.001 nan 8.300 nan 0.000 0.474 140 L N 0.745 122.091 121.223 0.205 0.000 2.189 140 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 140 L C 2.131 179.029 176.870 0.046 0.000 1.097 140 L CA 1.947 56.880 54.840 0.155 0.000 0.764 140 L CB -1.425 40.774 42.059 0.232 0.000 0.900 140 L HN 0.252 nan 8.230 nan 0.000 0.436 141 A N -1.404 121.453 122.820 0.062 0.000 1.850 141 A HA -0.184 4.136 4.320 -0.000 0.000 0.212 141 A C 2.120 179.724 177.584 0.034 0.000 1.208 141 A CA 0.951 53.016 52.037 0.047 0.000 0.609 141 A CB -1.476 17.567 19.000 0.073 0.000 0.860 141 A HN 0.673 nan 8.150 nan 0.000 0.448 142 W N 1.097 122.326 121.300 -0.117 0.000 2.308 142 W HA -0.266 4.394 4.660 0.000 0.000 0.301 142 W C 2.188 178.602 176.519 -0.175 0.000 1.220 142 W CA 2.603 59.886 57.345 -0.103 0.000 1.240 142 W CB 0.043 29.489 29.460 -0.023 0.000 1.142 142 W HN 0.368 nan 8.180 nan 0.000 0.521 143 A N 0.207 123.109 122.820 0.138 0.000 1.930 143 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 143 A C 2.012 179.554 177.584 -0.069 0.000 1.175 143 A CA 1.751 53.834 52.037 0.077 0.000 0.627 143 A CB -0.910 18.032 19.000 -0.097 0.000 0.815 143 A HN 0.385 nan 8.150 nan 0.000 0.443 144 K N -0.242 120.109 120.400 -0.083 0.000 2.147 144 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 144 K C 1.116 177.620 176.600 -0.159 0.000 1.049 144 K CA 1.420 57.648 56.287 -0.098 0.000 0.936 144 K CB -0.013 32.444 32.500 -0.071 0.000 0.722 144 K HN 0.395 nan 8.250 nan 0.000 0.446 145 E N -0.692 119.357 120.200 -0.250 0.000 2.502 145 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 145 E C 0.910 177.269 176.600 -0.402 0.000 1.062 145 E CA 0.442 56.653 56.400 -0.315 0.000 0.867 145 E CB 0.686 30.161 29.700 -0.376 0.000 0.888 145 E HN 0.343 nan 8.360 nan 0.000 0.510 146 A N -0.029 122.538 122.820 -0.422 0.000 2.431 146 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 146 A C 1.391 178.886 177.584 -0.148 0.000 1.230 146 A CA 0.440 52.252 52.037 -0.375 0.000 0.928 146 A CB 0.270 18.938 19.000 -0.554 0.000 1.006 146 A HN 0.160 nan 8.150 nan 0.000 0.520 147 G N -0.198 108.532 108.800 -0.117 0.000 2.171 147 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.238 147 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.238 147 G C 0.039 174.933 174.900 -0.010 0.000 1.039 147 G CA 0.188 45.250 45.100 -0.063 0.000 0.759 147 G HN 0.500 nan 8.290 nan 0.000 0.501 148 L N 1.630 122.863 121.223 0.016 0.000 2.657 148 L HA 0.212 4.552 4.340 -0.000 0.000 0.239 148 L C 1.281 178.047 176.870 -0.174 0.000 1.215 148 L CA -0.147 54.756 54.840 0.104 0.000 1.161 148 L CB 0.074 42.371 42.059 0.397 0.000 1.436 148 L HN 0.337 nan 8.230 nan 0.000 0.414 149 D N 0.587 120.855 120.400 -0.219 0.000 2.351 149 D HA -0.157 4.483 4.640 -0.000 0.000 0.216 149 D C 1.326 177.258 176.300 -0.613 0.000 0.968 149 D CA 0.860 54.671 54.000 -0.315 0.000 0.899 149 D CB 0.169 40.855 40.800 -0.191 0.000 0.907 149 D HN 0.561 nan 8.370 nan 0.000 0.514 150 G N 0.334 108.506 108.800 -1.048 0.000 2.246 150 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 150 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 150 G C 0.569 175.116 174.900 -0.588 0.000 1.055 150 G CA 0.441 44.529 45.100 -1.686 0.000 0.851 150 G HN 0.397 nan 8.290 nan 0.000 0.500 151 S N -0.840 114.697 115.700 -0.273 0.000 2.701 151 S HA 0.385 4.855 4.470 -0.000 0.000 0.242 151 S C 0.288 174.889 174.600 0.001 0.000 1.025 151 S CA 0.180 58.315 58.200 -0.108 0.000 1.016 151 S CB 0.863 64.002 63.200 -0.101 0.000 0.977 151 S HN 0.702 nan 8.310 nan 0.000 0.546 152 E N 0.902 121.150 120.200 0.081 0.000 2.372 152 E HA 0.383 4.733 4.350 -0.000 0.000 0.279 152 E C -1.310 175.466 176.600 0.293 0.000 0.946 152 E CA -0.584 55.905 56.400 0.149 0.000 0.769 152 E CB 1.691 31.463 29.700 0.119 0.000 1.230 152 E HN -0.008 nan 8.360 nan 0.000 0.442 153 S N 0.936 116.763 115.700 0.212 0.000 2.549 153 S HA 0.230 4.700 4.470 -0.000 0.000 0.283 153 S C -0.210 174.497 174.600 0.178 0.000 1.320 153 S CA -0.559 57.758 58.200 0.196 0.000 1.058 153 S CB 0.698 63.951 63.200 0.088 0.000 0.882 153 S HN 0.260 nan 8.310 nan 0.000 0.498 154 V N 4.273 124.262 119.914 0.124 0.000 2.376 154 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 154 V C -0.545 175.539 176.094 -0.015 0.000 1.015 154 V CA -0.731 61.623 62.300 0.089 0.000 0.834 154 V CB 1.416 33.324 31.823 0.141 0.000 1.001 154 V HN 0.717 nan 8.190 nan 0.000 0.428 155 L N 6.802 128.029 121.223 0.007 0.000 2.325 155 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 155 L C -0.427 176.435 176.870 -0.013 0.000 1.089 155 L CA 0.051 54.874 54.840 -0.027 0.000 0.836 155 L CB 0.821 42.867 42.059 -0.021 0.000 1.184 155 L HN 0.597 nan 8.230 nan 0.000 0.444 156 L N 7.003 128.187 121.223 -0.065 0.000 2.314 156 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 156 L C -0.611 176.216 176.870 -0.072 0.000 1.068 156 L CA -0.045 54.756 54.840 -0.066 0.000 0.894 156 L CB 0.797 42.741 42.059 -0.192 0.000 1.275 156 L HN 0.402 nan 8.230 nan 0.000 0.432 157 V N 3.276 123.187 119.914 -0.006 0.000 2.546 157 V HA 0.747 4.867 4.120 -0.000 0.000 0.284 157 V C 0.391 176.495 176.094 0.017 0.000 1.050 157 V CA -0.175 62.124 62.300 -0.003 0.000 0.981 157 V CB 1.229 33.065 31.823 0.023 0.000 0.990 157 V HN 0.800 nan 8.190 nan 0.000 0.474 158 T N 2.140 116.682 114.554 -0.019 0.000 3.094 158 T HA 0.405 4.755 4.350 -0.000 0.000 0.373 158 T C 0.666 175.341 174.700 -0.042 0.000 1.806 158 T CA 0.145 62.235 62.100 -0.016 0.000 1.107 158 T CB 1.115 69.914 68.868 -0.116 0.000 1.632 158 T HN 0.826 nan 8.240 nan 0.000 0.488 159 G N 2.320 111.114 108.800 -0.011 0.000 2.603 159 G HA2 0.112 4.072 3.960 -0.000 0.000 0.214 159 G HA3 0.112 4.072 3.960 -0.000 0.000 0.214 159 G C 0.652 175.525 174.900 -0.045 0.000 1.140 159 G CA -0.066 45.023 45.100 -0.019 0.000 0.800 159 G HN 0.836 nan 8.290 nan 0.000 0.533 160 N N 1.070 119.732 118.700 -0.063 0.000 2.475 160 N HA 0.041 4.781 4.740 -0.000 0.000 0.267 160 N C 0.893 176.320 175.510 -0.138 0.000 1.169 160 N CA 0.038 53.036 53.050 -0.088 0.000 0.947 160 N CB 1.014 39.444 38.487 -0.094 0.000 1.061 160 N HN 0.338 nan 8.380 nan 0.000 0.466 161 E N 2.984 123.118 120.200 -0.111 0.000 2.046 161 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 161 E C 1.548 178.057 176.600 -0.153 0.000 0.982 161 E CA 0.855 57.180 56.400 -0.125 0.000 0.800 161 E CB 0.042 29.688 29.700 -0.089 0.000 0.756 161 E HN 0.508 nan 8.360 nan 0.000 0.449 162 L N 0.919 122.065 121.223 -0.128 0.000 2.189 162 L HA -0.192 4.148 4.340 -0.000 0.000 0.214 162 L C 2.272 179.023 176.870 -0.198 0.000 1.097 162 L CA 1.144 55.907 54.840 -0.128 0.000 0.764 162 L CB -0.640 41.369 42.059 -0.083 0.000 0.900 162 L HN 0.014 nan 8.230 nan 0.000 0.436 163 V N -1.313 118.431 119.914 -0.284 0.000 2.407 163 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 163 V C 2.646 178.446 176.094 -0.490 0.000 1.041 163 V CA 1.403 63.418 62.300 -0.474 0.000 1.040 163 V CB -0.506 30.872 31.823 -0.741 0.000 0.671 163 V HN 0.320 nan 8.190 nan 0.000 0.455 164 R N 0.450 120.724 120.500 -0.378 0.000 2.070 164 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 164 R C 2.528 178.651 176.300 -0.294 0.000 1.138 164 R CA 1.556 57.458 56.100 -0.331 0.000 0.936 164 R CB -0.293 29.869 30.300 -0.230 0.000 0.839 164 R HN 0.357 nan 8.270 nan 0.000 0.429 165 R N -0.161 120.207 120.500 -0.219 0.000 2.261 165 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 165 R C 1.770 177.962 176.300 -0.181 0.000 1.141 165 R CA 1.047 57.044 56.100 -0.171 0.000 1.001 165 R CB -0.191 30.036 30.300 -0.122 0.000 0.866 165 R HN 0.303 nan 8.270 nan 0.000 0.468 166 A N 1.049 123.724 122.820 -0.241 0.000 1.982 166 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 166 A C 2.190 179.573 177.584 -0.334 0.000 1.457 166 A CA 0.555 52.463 52.037 -0.216 0.000 0.654 166 A CB -0.768 18.137 19.000 -0.159 0.000 1.150 166 A HN 0.243 nan 8.150 nan 0.000 0.509 167 A N -0.140 122.259 122.820 -0.701 0.000 2.245 167 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 167 A C 2.049 179.267 177.584 -0.610 0.000 1.171 167 A CA 1.775 53.171 52.037 -1.067 0.000 0.688 167 A CB -0.682 16.985 19.000 -2.221 0.000 0.781 167 A HN 0.595 nan 8.150 nan 0.000 0.479 168 R N 0.146 120.390 120.500 -0.427 0.000 2.080 168 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 168 R C 2.060 178.225 176.300 -0.225 0.000 1.137 168 R CA 1.855 57.776 56.100 -0.299 0.000 0.943 168 R CB -0.347 29.818 30.300 -0.226 0.000 0.846 168 R HN 0.510 nan 8.270 nan 0.000 0.431 169 N N 0.450 119.050 118.700 -0.168 0.000 2.381 169 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 169 N C -0.321 175.133 175.510 -0.093 0.000 1.025 169 N CA 0.443 53.431 53.050 -0.104 0.000 0.888 169 N CB -0.168 38.285 38.487 -0.058 0.000 0.965 169 N HN 0.061 nan 8.380 nan 0.000 0.438 170 L N 2.320 123.457 121.223 -0.143 0.000 2.525 170 L HA 0.033 4.373 4.340 -0.000 0.000 0.278 170 L C -0.820 175.945 176.870 -0.174 0.000 1.218 170 L CA -0.489 54.270 54.840 -0.134 0.000 0.878 170 L CB 0.083 41.951 42.059 -0.318 0.000 1.127 170 L HN 0.114 nan 8.230 nan 0.000 0.492 171 P HA -0.149 nan 4.420 nan 0.000 0.217 171 P C 0.845 178.179 177.300 0.057 0.000 1.151 171 P CA 1.329 64.459 63.100 0.051 0.000 0.828 171 P CB -0.053 31.733 31.700 0.145 0.000 0.788 172 W N 0.036 121.354 121.300 0.031 0.000 3.438 172 W HA 0.500 5.160 4.660 -0.000 0.000 0.322 172 W C -0.830 175.714 176.519 0.042 0.000 1.261 172 W CA -0.392 56.975 57.345 0.037 0.000 1.788 172 W CB -0.760 28.731 29.460 0.051 0.000 1.065 172 W HN -0.327 nan 8.180 nan 0.000 0.715 173 V N 1.561 121.157 119.914 -0.531 0.000 2.971 173 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 173 V C -0.588 175.314 176.094 -0.319 0.000 1.130 173 V CA -0.935 61.048 62.300 -0.528 0.000 0.964 173 V CB 2.525 33.824 31.823 -0.874 0.000 1.029 173 V HN -0.188 nan 8.190 nan 0.000 0.427 174 V N 2.072 121.843 119.914 -0.239 0.000 2.407 174 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 174 V C 0.128 176.108 176.094 -0.190 0.000 1.018 174 V CA -0.455 61.736 62.300 -0.181 0.000 0.842 174 V CB 1.440 33.191 31.823 -0.120 0.000 0.996 174 V HN 0.873 nan 8.190 nan 0.000 0.426 175 T N 4.602 119.032 114.554 -0.207 0.000 2.882 175 T HA 0.758 5.108 4.350 -0.000 0.000 0.287 175 T C -0.925 173.689 174.700 -0.144 0.000 1.014 175 T CA -0.112 61.861 62.100 -0.213 0.000 1.049 175 T CB 0.884 69.604 68.868 -0.247 0.000 1.001 175 T HN 0.632 nan 8.240 nan 0.000 0.525 176 L N 2.746 123.892 121.223 -0.127 0.000 2.982 176 L HA 0.614 4.954 4.340 -0.000 0.000 0.262 176 L C -0.236 176.593 176.870 -0.068 0.000 0.932 176 L CA -0.286 54.504 54.840 -0.084 0.000 1.058 176 L CB 0.616 42.639 42.059 -0.060 0.000 1.665 176 L HN 0.815 nan 8.230 nan 0.000 0.499 177 A N 6.469 129.254 122.820 -0.058 0.000 2.433 177 A HA 0.505 4.825 4.320 -0.000 0.000 0.250 177 A C -1.827 175.747 177.584 -0.016 0.000 1.113 177 A CA 0.237 52.249 52.037 -0.041 0.000 0.794 177 A CB -0.466 18.512 19.000 -0.035 0.000 1.067 177 A HN 0.720 nan 8.150 nan 0.000 0.510 178 P HA -0.027 nan 4.420 nan 0.000 0.220 178 P C 0.510 177.828 177.300 0.030 0.000 1.154 178 P CA 1.023 64.139 63.100 0.026 0.000 0.830 178 P CB 0.048 31.774 31.700 0.043 0.000 0.803 179 E N 0.382 120.593 120.200 0.019 0.000 2.401 179 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 179 E C 1.765 178.378 176.600 0.021 0.000 1.023 179 E CA 1.128 57.539 56.400 0.019 0.000 0.859 179 E CB -1.218 28.487 29.700 0.008 0.000 0.780 179 E HN 0.338 nan 8.360 nan 0.000 0.523 180 G N 0.068 108.879 108.800 0.017 0.000 3.805 180 G HA2 0.202 4.162 3.960 -0.000 0.000 0.290 180 G HA3 0.202 4.162 3.960 -0.000 0.000 0.290 180 G C -0.259 174.660 174.900 0.031 0.000 1.077 180 G CA -0.555 44.556 45.100 0.019 0.000 0.852 180 G HN 0.109 nan 8.290 nan 0.000 0.531 181 L N 2.321 123.570 121.223 0.044 0.000 2.513 181 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 181 L C 0.055 176.967 176.870 0.070 0.000 1.187 181 L CA -0.111 54.758 54.840 0.048 0.000 0.895 181 L CB 0.419 42.516 42.059 0.063 0.000 1.147 181 L HN 0.489 nan 8.230 nan 0.000 0.483 182 N N 2.132 120.873 118.700 0.067 0.000 2.321 182 N HA 0.293 5.033 4.740 -0.000 0.000 0.290 182 N C 0.175 175.747 175.510 0.103 0.000 1.212 182 N CA -0.464 52.645 53.050 0.099 0.000 0.767 182 N CB 1.393 39.940 38.487 0.101 0.000 1.494 182 N HN 0.234 nan 8.380 nan 0.000 0.479 183 V N 0.872 120.866 119.914 0.133 0.000 2.427 183 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 183 V C 1.566 177.744 176.094 0.139 0.000 1.051 183 V CA 1.479 63.856 62.300 0.128 0.000 1.048 183 V CB -1.152 30.756 31.823 0.141 0.000 0.666 183 V HN 0.737 nan 8.190 nan 0.000 0.456 184 Y N 2.125 122.443 120.300 0.031 0.000 2.070 184 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 184 Y C 2.200 178.107 175.900 0.011 0.000 1.148 184 Y CA 2.510 60.618 58.100 0.014 0.000 1.125 184 Y CB -0.813 37.637 38.460 -0.015 0.000 0.975 184 Y HN 0.423 nan 8.280 nan 0.000 0.492 185 D N 0.038 120.413 120.400 -0.041 0.000 2.182 185 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 185 D C 2.292 178.526 176.300 -0.109 0.000 0.986 185 D CA 1.427 55.346 54.000 -0.136 0.000 0.847 185 D CB -0.219 40.566 40.800 -0.025 0.000 0.942 185 D HN 0.334 nan 8.370 nan 0.000 0.467 186 I N 0.386 120.929 120.570 -0.044 0.000 2.113 186 I HA -0.200 3.970 4.170 -0.000 0.000 0.238 186 I C 2.338 178.433 176.117 -0.037 0.000 1.070 186 I CA 0.913 62.198 61.300 -0.026 0.000 1.332 186 I CB -0.997 37.009 38.000 0.009 0.000 1.044 186 I HN -0.021 nan 8.210 nan 0.000 0.402 187 V N 0.721 120.613 119.914 -0.037 0.000 2.490 187 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 187 V C 2.664 178.711 176.094 -0.078 0.000 1.061 187 V CA 1.586 63.868 62.300 -0.030 0.000 1.064 187 V CB -0.955 30.873 31.823 0.008 0.000 0.670 187 V HN 0.366 nan 8.190 nan 0.000 0.461 188 R N 0.834 121.223 120.500 -0.185 0.000 2.066 188 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 188 R C 1.383 177.620 176.300 -0.105 0.000 1.131 188 R CA 1.507 57.476 56.100 -0.217 0.000 0.955 188 R CB -0.286 29.761 30.300 -0.422 0.000 0.851 188 R HN 0.702 nan 8.270 nan 0.000 0.432 189 T N -1.846 112.658 114.554 -0.082 0.000 2.882 189 T HA 0.129 4.479 4.350 -0.000 0.000 0.287 189 T C 0.615 175.320 174.700 0.007 0.000 1.014 189 T CA -0.613 61.473 62.100 -0.023 0.000 1.049 189 T CB 1.665 70.522 68.868 -0.020 0.000 1.001 189 T HN 0.188 nan 8.240 nan 0.000 0.525 190 E N 0.447 120.672 120.200 0.042 0.000 2.166 190 E HA 0.143 4.493 4.350 -0.000 0.000 0.192 190 E C 0.761 177.397 176.600 0.060 0.000 0.967 190 E CA 0.443 56.873 56.400 0.050 0.000 0.840 190 E CB 0.309 30.046 29.700 0.062 0.000 0.795 190 E HN 0.478 nan 8.360 nan 0.000 0.470 191 R N 0.619 121.169 120.500 0.082 0.000 2.711 191 R HA 0.536 4.876 4.340 -0.000 0.000 0.284 191 R C -1.112 175.239 176.300 0.086 0.000 0.968 191 R CA -0.635 55.520 56.100 0.090 0.000 0.924 191 R CB 1.962 32.336 30.300 0.124 0.000 1.162 191 R HN 0.017 nan 8.270 nan 0.000 0.465 192 L N 1.775 123.043 121.223 0.076 0.000 2.322 192 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 192 L C -1.301 175.630 176.870 0.101 0.000 1.012 192 L CA -0.920 53.960 54.840 0.066 0.000 0.815 192 L CB 2.074 44.151 42.059 0.031 0.000 1.295 192 L HN 0.335 nan 8.230 nan 0.000 0.438 193 V N 4.580 124.565 119.914 0.117 0.000 2.671 193 V HA 0.352 4.472 4.120 -0.000 0.000 0.292 193 V C -0.565 175.634 176.094 0.175 0.000 1.115 193 V CA -0.366 62.038 62.300 0.173 0.000 0.918 193 V CB 1.665 33.652 31.823 0.273 0.000 1.036 193 V HN 0.838 nan 8.190 nan 0.000 0.445 194 M N 1.324 121.024 119.600 0.166 0.000 2.572 194 M HA 0.717 5.197 4.480 -0.000 0.000 0.299 194 M C -0.655 175.778 176.300 0.221 0.000 1.205 194 M CA -0.692 54.721 55.300 0.188 0.000 0.876 194 M CB 2.011 34.705 32.600 0.157 0.000 1.728 194 M HN 0.422 nan 8.290 nan 0.000 0.458 195 D N 2.041 122.594 120.400 0.254 0.000 2.531 195 D HA 0.037 4.677 4.640 -0.000 0.000 0.239 195 D C 0.807 177.238 176.300 0.219 0.000 1.144 195 D CA 0.380 54.532 54.000 0.252 0.000 0.869 195 D CB 0.891 41.823 40.800 0.220 0.000 1.160 195 D HN 0.781 nan 8.370 nan 0.000 0.484 196 L N 3.042 124.365 121.223 0.165 0.000 2.447 196 L HA -0.157 4.183 4.340 -0.000 0.000 0.225 196 L C 1.984 178.978 176.870 0.207 0.000 1.148 196 L CA 0.763 55.701 54.840 0.165 0.000 0.808 196 L CB -0.229 41.866 42.059 0.060 0.000 0.928 196 L HN 0.505 nan 8.230 nan 0.000 0.448 197 D N 0.227 120.732 120.400 0.175 0.000 2.240 197 D HA -0.073 4.567 4.640 -0.000 0.000 0.206 197 D C 2.008 178.403 176.300 0.158 0.000 0.963 197 D CA 1.063 55.150 54.000 0.145 0.000 0.863 197 D CB 0.498 41.364 40.800 0.111 0.000 0.973 197 D HN 0.239 nan 8.370 nan 0.000 0.501 198 A N -0.354 122.576 122.820 0.183 0.000 2.067 198 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 198 A C 1.820 179.542 177.584 0.229 0.000 1.156 198 A CA 0.229 52.366 52.037 0.166 0.000 0.683 198 A CB -1.123 17.963 19.000 0.143 0.000 0.808 198 A HN 0.398 nan 8.150 nan 0.000 0.455 199 W N 1.020 122.400 121.300 0.134 0.000 2.825 199 W HA 0.011 4.671 4.660 0.000 0.000 0.243 199 W C 1.861 178.516 176.519 0.226 0.000 1.293 199 W CA 1.141 58.617 57.345 0.219 0.000 1.403 199 W CB 0.264 29.820 29.460 0.159 0.000 1.134 199 W HN 0.529 nan 8.180 nan 0.000 0.666 200 E N -0.453 119.859 120.200 0.186 0.000 2.024 200 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 200 E C 2.174 178.756 176.600 -0.031 0.000 0.974 200 E CA 1.308 57.744 56.400 0.059 0.000 0.810 200 E CB -0.694 29.054 29.700 0.079 0.000 0.775 200 E HN 0.017 nan 8.360 nan 0.000 0.453 201 V N 1.429 121.355 119.914 0.020 0.000 2.370 201 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 201 V C 2.224 178.301 176.094 -0.027 0.000 1.068 201 V CA 2.274 64.573 62.300 -0.001 0.000 1.061 201 V CB -0.751 31.091 31.823 0.033 0.000 0.656 201 V HN 0.460 nan 8.190 nan 0.000 0.455 202 F N 0.911 120.753 119.950 -0.181 0.000 2.202 202 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 202 F C 2.219 177.818 175.800 -0.336 0.000 1.082 202 F CA 1.962 59.804 58.000 -0.263 0.000 1.313 202 F CB -0.393 38.374 39.000 -0.389 0.000 1.024 202 F HN 0.233 nan 8.300 nan 0.000 0.495 203 Q N 0.259 119.665 119.800 -0.656 0.000 2.444 203 Q HA -0.017 4.323 4.340 -0.000 0.000 0.206 203 Q C 1.271 177.038 176.000 -0.390 0.000 0.948 203 Q CA 0.293 55.681 55.803 -0.690 0.000 0.946 203 Q CB -0.260 28.154 28.738 -0.540 0.000 1.027 203 Q HN 0.533 nan 8.270 nan 0.000 0.513 204 N N 0.278 118.815 118.700 -0.272 0.000 2.349 204 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 204 N C 1.626 177.041 175.510 -0.158 0.000 1.024 204 N CA 0.395 53.343 53.050 -0.169 0.000 0.869 204 N CB -0.026 38.399 38.487 -0.103 0.000 1.022 204 N HN 0.112 nan 8.380 nan 0.000 0.433 205 R N 0.900 121.308 120.500 -0.153 0.000 2.159 205 R HA 0.018 4.358 4.340 -0.000 0.000 0.237 205 R C 0.494 176.705 176.300 -0.149 0.000 1.131 205 R CA 0.934 56.966 56.100 -0.113 0.000 0.982 205 R CB -0.004 30.256 30.300 -0.066 0.000 0.868 205 R HN 0.329 nan 8.270 nan 0.000 0.453 206 I N -4.913 115.507 120.570 -0.249 0.000 2.647 206 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 206 I C 0.346 176.281 176.117 -0.304 0.000 1.078 206 I CA -0.883 60.264 61.300 -0.256 0.000 1.048 206 I CB 2.321 40.153 38.000 -0.281 0.000 1.239 206 I HN -0.059 nan 8.210 nan 0.000 0.421 207 G N 3.595 112.272 108.800 -0.206 0.000 2.641 207 G HA2 0.671 4.631 3.960 -0.000 0.000 0.211 207 G HA3 0.671 4.631 3.960 -0.000 0.000 0.211 207 G C 0.378 175.183 174.900 -0.158 0.000 1.190 207 G CA 0.289 45.281 45.100 -0.180 0.000 0.842 207 G HN 1.131 nan 8.290 nan 0.000 0.585 208 G N 0.000 108.737 108.800 -0.105 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 45.063 45.100 -0.062 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925