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 3ap4_1_C DATA FIRST_RESID 7 DATA SEQUENCE NLQNIIYNPV IPFVGTIPDQ LDPGTLIVIR GHVPSDADRF QVDLQNGSSV DATA SEQUENCE KPRADVAFHF NPRFKRAGCI VCNTLINEKW GREEITYDTP FKREKSFEIV DATA SEQUENCE IMVLKDKFQV AVNGKHTLLY GHRIGPEKID TLGIYGKVNI HSIGFSF 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.533 175.510 0.038 0.000 1.280 7 N CA 0.000 53.071 53.050 0.036 0.000 0.885 7 N CB 0.000 38.502 38.487 0.026 0.000 1.341 8 L N 1.338 122.585 121.223 0.040 0.000 2.313 8 L HA 0.546 4.776 4.340 -0.183 0.000 0.268 8 L C -0.382 176.535 176.870 0.078 0.000 1.010 8 L CA -0.669 54.195 54.840 0.040 0.000 0.814 8 L CB 1.787 43.846 42.059 0.001 0.000 1.304 8 L HN -0.045 nan 8.230 nan 0.000 0.441 9 Q N 0.145 120.021 119.800 0.128 0.000 2.301 9 Q HA 0.372 4.603 4.340 -0.183 0.000 0.267 9 Q C -0.836 175.304 176.000 0.233 0.000 1.035 9 Q CA -0.849 55.065 55.803 0.185 0.000 0.856 9 Q CB 1.474 30.378 28.738 0.278 0.000 1.337 9 Q HN 0.524 nan 8.270 nan 0.000 0.450 10 N N 0.719 119.523 118.700 0.173 0.000 2.671 10 N HA -0.195 4.435 4.740 -0.183 0.000 0.261 10 N C -1.298 174.313 175.510 0.169 0.000 1.053 10 N CA 0.206 53.352 53.050 0.161 0.000 0.732 10 N CB -1.174 37.398 38.487 0.141 0.000 0.887 10 N HN 0.450 nan 8.380 nan 0.000 0.546 11 I N 1.082 121.662 120.570 0.015 0.000 2.441 11 I HA 0.211 4.271 4.170 -0.183 0.000 0.287 11 I C 0.569 176.517 176.117 -0.281 0.000 1.049 11 I CA -0.435 60.744 61.300 -0.202 0.000 1.381 11 I CB 0.622 38.374 38.000 -0.412 0.000 1.409 11 I HN 0.144 nan 8.210 nan 0.000 0.523 12 I N 6.939 127.320 120.570 -0.315 0.000 2.354 12 I HA 0.266 4.326 4.170 -0.183 0.000 0.292 12 I C -0.564 175.314 176.117 -0.397 0.000 0.989 12 I CA -0.621 60.519 61.300 -0.268 0.000 1.188 12 I CB 0.900 38.752 38.000 -0.246 0.000 1.342 12 I HN 0.360 nan 8.210 nan 0.000 0.457 13 Y N 4.123 124.393 120.300 -0.050 0.000 2.331 13 Y HA 0.257 4.698 4.550 -0.182 0.000 0.338 13 Y C 0.772 176.638 175.900 -0.056 0.000 0.992 13 Y CA -0.910 57.161 58.100 -0.048 0.000 1.121 13 Y CB 0.769 39.216 38.460 -0.021 0.000 1.184 13 Y HN 0.618 nan 8.280 nan 0.000 0.469 14 N N 1.617 120.379 118.700 0.104 0.000 2.688 14 N HA -0.177 4.454 4.740 -0.183 0.000 0.258 14 N C -2.826 172.690 175.510 0.009 0.000 1.016 14 N CA -0.093 52.990 53.050 0.055 0.000 0.747 14 N CB -0.766 37.766 38.487 0.075 0.000 0.895 14 N HN 0.322 nan 8.380 nan 0.000 0.543 15 P HA 0.118 nan 4.420 nan 0.000 0.274 15 P C 0.053 177.371 177.300 0.029 0.000 1.237 15 P CA -0.324 62.757 63.100 -0.031 0.000 0.793 15 P CB 0.787 32.346 31.700 -0.236 0.000 0.977 16 V N 3.099 123.069 119.914 0.092 0.000 2.585 16 V HA 0.020 4.030 4.120 -0.183 0.000 0.296 16 V C 0.839 176.990 176.094 0.096 0.000 1.035 16 V CA 0.101 62.448 62.300 0.078 0.000 1.084 16 V CB -0.133 31.737 31.823 0.079 0.000 0.953 16 V HN 0.347 nan 8.190 nan 0.000 0.483 17 I N 7.037 127.638 120.570 0.051 0.000 2.359 17 I HA 0.404 4.464 4.170 -0.183 0.000 0.294 17 I C -1.651 174.501 176.117 0.058 0.000 0.987 17 I CA -2.685 58.642 61.300 0.046 0.000 1.225 17 I CB 1.273 39.268 38.000 -0.008 0.000 1.366 17 I HN 0.523 nan 8.210 nan 0.000 0.466 18 P HA 0.232 nan 4.420 nan 0.000 0.276 18 P C -0.954 176.368 177.300 0.036 0.000 1.230 18 P CA -0.139 62.992 63.100 0.052 0.000 0.776 18 P CB 0.665 32.474 31.700 0.181 0.000 0.888 19 F N 3.433 123.267 119.950 -0.194 0.000 2.443 19 F HA 0.501 4.919 4.527 -0.181 0.000 0.335 19 F C -1.073 174.605 175.800 -0.202 0.000 1.104 19 F CA -0.741 57.172 58.000 -0.145 0.000 1.013 19 F CB 1.447 40.380 39.000 -0.111 0.000 1.136 19 F HN 0.069 nan 8.300 nan 0.000 0.470 20 V N 5.343 124.659 119.914 -0.997 0.000 2.482 20 V HA 0.777 4.788 4.120 -0.183 0.000 0.295 20 V C -0.139 175.306 176.094 -1.082 0.000 1.026 20 V CA -0.433 61.381 62.300 -0.810 0.000 0.856 20 V CB 1.217 32.851 31.823 -0.315 0.000 1.001 20 V HN 1.075 nan 8.190 nan 0.000 0.424 21 G N 1.931 110.206 108.800 -0.875 0.000 2.659 21 G HA2 0.660 4.511 3.960 -0.183 0.000 0.296 21 G HA3 0.660 4.511 3.960 -0.183 0.000 0.296 21 G C -0.391 174.487 174.900 -0.036 0.000 1.369 21 G CA -0.447 44.428 45.100 -0.375 0.000 0.937 21 G HN 0.691 nan 8.290 nan 0.000 0.485 22 T N -0.641 113.916 114.554 0.006 0.000 2.884 22 T HA 0.505 4.745 4.350 -0.183 0.000 0.298 22 T C 0.447 175.166 174.700 0.031 0.000 0.998 22 T CA -0.363 61.748 62.100 0.019 0.000 1.124 22 T CB 0.935 69.799 68.868 -0.007 0.000 0.931 22 T HN 0.333 nan 8.240 nan 0.000 0.531 23 I N 5.396 125.983 120.570 0.027 0.000 2.471 23 I HA 0.177 4.237 4.170 -0.183 0.000 0.286 23 I C -1.019 175.002 176.117 -0.160 0.000 1.079 23 I CA -2.228 59.029 61.300 -0.072 0.000 1.398 23 I CB 1.380 39.439 38.000 0.098 0.000 1.403 23 I HN 0.553 nan 8.210 nan 0.000 0.530 24 P HA -0.082 nan 4.420 nan 0.000 0.215 24 P C -0.124 176.999 177.300 -0.296 0.000 1.153 24 P CA 1.407 64.356 63.100 -0.253 0.000 0.853 24 P CB 0.207 31.751 31.700 -0.260 0.000 0.788 25 D N -2.781 117.390 120.400 -0.382 0.000 2.531 25 D HA 0.225 4.755 4.640 -0.183 0.000 0.244 25 D C -0.650 175.589 176.300 -0.103 0.000 1.090 25 D CA -0.706 53.017 54.000 -0.462 0.000 0.989 25 D CB 1.054 41.139 40.800 -1.192 0.000 1.433 25 D HN -0.224 nan 8.370 nan 0.000 0.492 26 Q N 0.726 120.481 119.800 -0.075 0.000 2.311 26 Q HA 0.202 4.432 4.340 -0.183 0.000 0.272 26 Q C -0.247 175.845 176.000 0.153 0.000 1.012 26 Q CA -0.094 55.732 55.803 0.038 0.000 0.891 26 Q CB 0.544 29.283 28.738 0.001 0.000 1.201 26 Q HN 0.390 nan 8.270 nan 0.000 0.391 27 L N 5.211 126.543 121.223 0.181 0.000 2.382 27 L HA 0.090 4.320 4.340 -0.183 0.000 0.259 27 L C -0.288 176.654 176.870 0.119 0.000 1.291 27 L CA -0.257 54.711 54.840 0.213 0.000 1.176 27 L CB -0.515 41.686 42.059 0.236 0.000 1.373 27 L HN 0.495 nan 8.230 nan 0.000 0.426 28 D N 2.750 123.224 120.400 0.123 0.000 2.348 28 D HA 0.277 4.808 4.640 -0.183 0.000 0.249 28 D C -2.118 174.225 176.300 0.071 0.000 1.110 28 D CA -1.676 52.364 54.000 0.067 0.000 0.967 28 D CB 0.606 41.443 40.800 0.062 0.000 1.139 28 D HN 0.073 nan 8.370 nan 0.000 0.466 29 P HA 0.017 nan 4.420 nan 0.000 0.264 29 P C 0.901 178.232 177.300 0.053 0.000 1.173 29 P CA 1.107 64.229 63.100 0.036 0.000 0.761 29 P CB 0.358 32.071 31.700 0.021 0.000 0.794 30 G N 1.320 110.148 108.800 0.048 0.000 2.225 30 G HA2 -0.236 3.614 3.960 -0.183 0.000 0.254 30 G HA3 -0.236 3.614 3.960 -0.183 0.000 0.254 30 G C 0.353 175.287 174.900 0.057 0.000 0.988 30 G CA 0.220 45.350 45.100 0.049 0.000 0.625 30 G HN 0.626 nan 8.290 nan 0.000 0.527 31 T N 1.865 116.466 114.554 0.079 0.000 2.916 31 T HA 0.529 4.769 4.350 -0.183 0.000 0.303 31 T C 0.488 175.199 174.700 0.019 0.000 1.025 31 T CA 0.310 62.443 62.100 0.055 0.000 1.142 31 T CB 1.106 70.057 68.868 0.138 0.000 0.947 31 T HN 0.371 nan 8.240 nan 0.000 0.544 32 L N 3.801 124.984 121.223 -0.067 0.000 2.346 32 L HA 0.623 4.853 4.340 -0.183 0.000 0.274 32 L C -0.314 176.475 176.870 -0.135 0.000 1.007 32 L CA -0.947 53.854 54.840 -0.066 0.000 0.818 32 L CB 1.614 43.631 42.059 -0.069 0.000 1.284 32 L HN 0.504 nan 8.230 nan 0.000 0.424 33 I N 3.040 123.532 120.570 -0.130 0.000 2.389 33 I HA 0.395 4.455 4.170 -0.183 0.000 0.288 33 I C -0.755 175.212 176.117 -0.250 0.000 0.999 33 I CA -0.772 60.351 61.300 -0.297 0.000 1.129 33 I CB 2.055 39.922 38.000 -0.221 0.000 1.288 33 I HN 0.180 nan 8.210 nan 0.000 0.444 34 V N 7.622 127.351 119.914 -0.309 0.000 2.378 34 V HA 0.479 4.489 4.120 -0.183 0.000 0.288 34 V C -0.117 175.864 176.094 -0.189 0.000 1.016 34 V CA -0.374 61.816 62.300 -0.184 0.000 0.840 34 V CB 1.763 33.503 31.823 -0.138 0.000 0.994 34 V HN 0.506 nan 8.190 nan 0.000 0.431 35 I N 5.647 126.165 120.570 -0.088 0.000 2.410 35 I HA 0.536 4.596 4.170 -0.183 0.000 0.286 35 I C 0.054 176.195 176.117 0.040 0.000 1.009 35 I CA -0.450 60.821 61.300 -0.049 0.000 1.111 35 I CB 1.466 39.477 38.000 0.017 0.000 1.262 35 I HN 0.466 nan 8.210 nan 0.000 0.443 36 R N 4.296 124.739 120.500 -0.095 0.000 2.589 36 R HA 0.872 5.102 4.340 -0.183 0.000 0.293 36 R C -0.058 175.882 176.300 -0.601 0.000 0.963 36 R CA -0.757 55.205 56.100 -0.231 0.000 0.905 36 R CB 2.370 32.616 30.300 -0.089 0.000 1.144 36 R HN 0.839 nan 8.270 nan 0.000 0.459 37 G N 1.119 109.153 108.800 -1.276 0.000 2.341 37 G HA2 0.231 4.081 3.960 -0.183 0.000 0.299 37 G HA3 0.231 4.081 3.960 -0.183 0.000 0.299 37 G C -1.848 172.033 174.900 -1.700 0.000 1.274 37 G CA -0.627 43.344 45.100 -1.881 0.000 0.853 37 G HN 0.728 nan 8.290 nan 0.000 0.493 38 H N -1.965 116.498 119.070 -1.011 0.000 3.017 38 H HA 0.675 5.122 4.556 -0.182 0.000 0.346 38 H C -1.686 173.658 175.328 0.028 0.000 1.286 38 H CA -0.795 55.074 56.048 -0.298 0.000 1.120 38 H CB 1.370 31.099 29.762 -0.056 0.000 1.860 38 H HN 0.578 nan 8.280 nan 0.000 0.542 39 V N 3.443 123.452 119.914 0.158 0.000 2.407 39 V HA 0.274 4.284 4.120 -0.183 0.000 0.278 39 V C -2.003 174.063 176.094 -0.047 0.000 1.037 39 V CA -1.482 60.788 62.300 -0.050 0.000 0.900 39 V CB 1.025 32.800 31.823 -0.081 0.000 0.983 39 V HN 0.598 nan 8.190 nan 0.000 0.459 40 P HA 0.135 nan 4.420 nan 0.000 0.274 40 P C 0.893 178.156 177.300 -0.062 0.000 1.237 40 P CA -0.231 62.848 63.100 -0.035 0.000 0.793 40 P CB 1.001 32.656 31.700 -0.075 0.000 0.977 41 S N 0.397 116.091 115.700 -0.010 0.000 2.419 41 S HA -0.188 4.173 4.470 -0.183 0.000 0.235 41 S C 1.051 175.625 174.600 -0.045 0.000 1.019 41 S CA 1.494 59.681 58.200 -0.022 0.000 0.982 41 S CB -1.084 62.118 63.200 0.004 0.000 0.789 41 S HN 0.587 nan 8.310 nan 0.000 0.490 42 D N 1.724 122.096 120.400 -0.047 0.000 2.339 42 D HA 0.334 4.864 4.640 -0.183 0.000 0.217 42 D C 0.600 176.865 176.300 -0.059 0.000 1.050 42 D CA 0.247 54.224 54.000 -0.038 0.000 0.856 42 D CB -0.479 40.310 40.800 -0.018 0.000 0.922 42 D HN 0.525 nan 8.370 nan 0.000 0.518 43 A N 0.763 123.503 122.820 -0.134 0.000 2.546 43 A HA 0.093 4.304 4.320 -0.183 0.000 0.243 43 A C 0.682 178.230 177.584 -0.059 0.000 1.063 43 A CA 0.025 51.967 52.037 -0.160 0.000 0.757 43 A CB 0.350 19.117 19.000 -0.388 0.000 0.991 43 A HN 0.001 nan 8.150 nan 0.000 0.503 44 D N 0.631 121.068 120.400 0.063 0.000 2.380 44 D HA 0.125 4.656 4.640 -0.183 0.000 0.212 44 D C 0.665 177.124 176.300 0.264 0.000 1.021 44 D CA 0.982 55.071 54.000 0.148 0.000 0.884 44 D CB 0.256 41.099 40.800 0.071 0.000 1.001 44 D HN 0.817 nan 8.370 nan 0.000 0.506 45 R N -0.515 120.134 120.500 0.249 0.000 2.709 45 R HA 0.468 4.699 4.340 -0.183 0.000 0.270 45 R C -1.475 174.957 176.300 0.220 0.000 1.038 45 R CA -0.949 55.266 56.100 0.190 0.000 0.872 45 R CB 0.671 30.955 30.300 -0.027 0.000 1.259 45 R HN -0.053 nan 8.270 nan 0.000 0.473 46 F N -0.579 119.368 119.950 -0.006 0.000 2.692 46 F HA 0.647 5.064 4.527 -0.183 0.000 0.320 46 F C -1.702 173.996 175.800 -0.170 0.000 1.123 46 F CA -0.978 56.984 58.000 -0.064 0.000 0.961 46 F CB 1.951 40.910 39.000 -0.068 0.000 1.383 46 F HN 0.774 nan 8.300 nan 0.000 0.483 47 Q N 1.171 121.058 119.800 0.145 0.000 2.377 47 Q HA 0.705 4.935 4.340 -0.183 0.000 0.279 47 Q C -2.334 173.781 176.000 0.192 0.000 1.049 47 Q CA -1.136 54.625 55.803 -0.070 0.000 0.825 47 Q CB 2.675 31.388 28.738 -0.042 0.000 1.401 47 Q HN 0.694 nan 8.270 nan 0.000 0.404 48 V N 2.178 122.139 119.914 0.078 0.000 2.384 48 V HA 0.371 4.382 4.120 -0.183 0.000 0.287 48 V C -1.038 175.069 176.094 0.022 0.000 1.020 48 V CA -0.472 61.891 62.300 0.105 0.000 0.850 48 V CB 1.515 33.398 31.823 0.100 0.000 0.987 48 V HN 0.737 nan 8.190 nan 0.000 0.436 49 D N 4.712 125.190 120.400 0.131 0.000 2.391 49 D HA 0.501 5.031 4.640 -0.183 0.000 0.245 49 D C -0.488 175.900 176.300 0.147 0.000 1.069 49 D CA -0.221 53.885 54.000 0.175 0.000 0.831 49 D CB 2.396 43.416 40.800 0.366 0.000 1.204 49 D HN 0.326 nan 8.370 nan 0.000 0.503 50 L N 2.508 123.812 121.223 0.135 0.000 2.262 50 L HA 0.342 4.572 4.340 -0.183 0.000 0.288 50 L C 0.335 177.317 176.870 0.186 0.000 1.035 50 L CA -0.501 54.445 54.840 0.176 0.000 0.820 50 L CB 0.637 42.816 42.059 0.200 0.000 1.204 50 L HN 0.102 nan 8.230 nan 0.000 0.424 51 Q N 1.947 121.843 119.800 0.161 0.000 2.301 51 Q HA 0.287 4.517 4.340 -0.183 0.000 0.267 51 Q C -0.341 175.723 176.000 0.106 0.000 1.035 51 Q CA -0.868 55.011 55.803 0.128 0.000 0.856 51 Q CB 2.254 31.061 28.738 0.115 0.000 1.337 51 Q HN 0.337 nan 8.270 nan 0.000 0.450 52 N N 1.209 119.957 118.700 0.080 0.000 2.555 52 N HA 0.265 4.895 4.740 -0.183 0.000 0.244 52 N C -0.154 175.378 175.510 0.037 0.000 1.114 52 N CA 1.185 54.270 53.050 0.057 0.000 0.963 52 N CB -0.167 38.347 38.487 0.046 0.000 1.276 52 N HN 0.809 nan 8.380 nan 0.000 0.510 53 G N 1.774 110.597 108.800 0.037 0.000 2.725 53 G HA2 -0.213 3.638 3.960 -0.183 0.000 0.220 53 G HA3 -0.213 3.638 3.960 -0.183 0.000 0.220 53 G C 0.009 174.925 174.900 0.027 0.000 1.357 53 G CA 0.052 45.166 45.100 0.023 0.000 0.866 53 G HN 1.047 nan 8.290 nan 0.000 0.548 54 S N -1.797 113.912 115.700 0.016 0.000 2.952 54 S HA 0.608 4.968 4.470 -0.183 0.000 0.251 54 S C 0.520 175.127 174.600 0.012 0.000 1.021 54 S CA 1.094 59.306 58.200 0.021 0.000 1.067 54 S CB 0.629 63.832 63.200 0.006 0.000 1.002 54 S HN 1.953 nan 8.310 nan 0.000 0.574 55 S N 0.648 116.349 115.700 0.001 0.000 2.549 55 S HA 0.312 4.673 4.470 -0.183 0.000 0.286 55 S C 1.115 175.706 174.600 -0.016 0.000 1.314 55 S CA -0.289 57.906 58.200 -0.009 0.000 1.062 55 S CB 0.731 63.922 63.200 -0.015 0.000 0.865 55 S HN 0.319 nan 8.310 nan 0.000 0.498 56 V N 4.321 124.225 119.914 -0.017 0.000 2.672 56 V HA 0.317 4.327 4.120 -0.183 0.000 0.242 56 V C 0.758 176.831 176.094 -0.036 0.000 1.059 56 V CA 1.000 63.286 62.300 -0.024 0.000 1.081 56 V CB -0.171 31.644 31.823 -0.013 0.000 0.752 56 V HN 0.840 nan 8.190 nan 0.000 0.472 57 K N 1.661 122.043 120.400 -0.030 0.000 2.652 57 K HA 0.387 4.598 4.320 -0.183 0.000 0.249 57 K C -2.805 173.778 176.600 -0.029 0.000 0.986 57 K CA -1.326 54.941 56.287 -0.034 0.000 0.867 57 K CB 1.820 34.303 32.500 -0.029 0.000 1.201 57 K HN 0.114 nan 8.250 nan 0.000 0.450 58 P HA 0.010 nan 4.420 nan 0.000 0.267 58 P C -0.891 176.376 177.300 -0.055 0.000 1.200 58 P CA -0.267 62.804 63.100 -0.047 0.000 0.772 58 P CB 0.672 32.345 31.700 -0.045 0.000 0.855 59 R N 1.683 122.136 120.500 -0.077 0.000 2.442 59 R HA 0.370 4.600 4.340 -0.183 0.000 0.291 59 R C 0.104 176.350 176.300 -0.091 0.000 1.069 59 R CA -0.385 55.660 56.100 -0.091 0.000 1.022 59 R CB 0.170 30.391 30.300 -0.133 0.000 0.976 59 R HN 0.641 nan 8.270 nan 0.000 0.443 60 A N 4.505 127.288 122.820 -0.061 0.000 2.540 60 A HA -0.004 4.206 4.320 -0.183 0.000 0.239 60 A C -0.460 177.084 177.584 -0.068 0.000 1.061 60 A CA -0.089 51.923 52.037 -0.042 0.000 0.758 60 A CB 0.067 19.064 19.000 -0.005 0.000 0.991 60 A HN 0.809 nan 8.150 nan 0.000 0.502 61 D N 0.785 121.153 120.400 -0.054 0.000 2.525 61 D HA 0.245 4.776 4.640 -0.183 0.000 0.235 61 D C -0.127 176.164 176.300 -0.016 0.000 1.137 61 D CA 0.606 54.571 54.000 -0.058 0.000 0.868 61 D CB 0.562 41.353 40.800 -0.015 0.000 1.180 61 D HN 0.171 nan 8.370 nan 0.000 0.465 62 V N 2.702 122.594 119.914 -0.036 0.000 2.311 62 V HA 0.328 4.338 4.120 -0.183 0.000 0.275 62 V C 1.273 177.466 176.094 0.166 0.000 1.022 62 V CA -0.508 61.834 62.300 0.069 0.000 0.830 62 V CB 0.937 32.799 31.823 0.066 0.000 1.012 62 V HN 0.690 nan 8.190 nan 0.000 0.452 63 A N 4.699 127.654 122.820 0.225 0.000 1.877 63 A HA -0.023 4.187 4.320 -0.183 0.000 0.216 63 A C 0.714 178.587 177.584 0.481 0.000 1.186 63 A CA 1.717 53.958 52.037 0.340 0.000 0.620 63 A CB -0.087 19.132 19.000 0.366 0.000 0.822 63 A HN 0.671 nan 8.150 nan 0.000 0.443 64 F N -0.434 119.599 119.950 0.138 0.000 2.579 64 F HA 0.531 4.945 4.527 -0.188 0.000 0.325 64 F C -0.947 174.853 175.800 -0.000 0.000 1.162 64 F CA -1.790 56.170 58.000 -0.067 0.000 0.946 64 F CB 1.196 39.911 39.000 -0.476 0.000 1.211 64 F HN 0.250 nan 8.300 nan 0.000 0.447 65 H N 6.513 125.364 119.070 -0.366 0.000 2.595 65 H HA 0.410 4.868 4.556 -0.164 0.000 0.313 65 H C -1.872 173.046 175.328 -0.683 0.000 1.023 65 H CA -0.676 55.166 56.048 -0.344 0.000 1.218 65 H CB 0.759 30.532 29.762 0.018 0.000 1.403 65 H HN 0.478 nan 8.280 nan 0.000 0.477 66 F N 5.983 125.247 119.950 -1.143 0.000 2.347 66 F HA 0.322 4.737 4.527 -0.187 0.000 0.366 66 F C -0.782 174.456 175.800 -0.936 0.000 1.107 66 F CA -0.545 56.818 58.000 -1.060 0.000 1.058 66 F CB 0.533 38.942 39.000 -0.984 0.000 1.236 66 F HN 0.683 nan 8.300 nan 0.000 0.456 67 N N 7.792 125.739 118.700 -1.255 0.000 2.804 67 N HA 0.339 4.969 4.740 -0.183 0.000 0.251 67 N C -2.922 171.933 175.510 -1.092 0.000 1.250 67 N CA -1.892 50.481 53.050 -1.128 0.000 0.820 67 N CB 1.075 38.926 38.487 -1.060 0.000 1.156 67 N HN 0.188 nan 8.380 nan 0.000 0.512 68 P HA 0.041 nan 4.420 nan 0.000 0.263 68 P C -0.845 175.808 177.300 -1.079 0.000 1.195 68 P CA 0.468 62.764 63.100 -1.340 0.000 0.762 68 P CB 0.482 31.061 31.700 -1.868 0.000 0.799 69 R N 2.535 122.476 120.500 -0.932 0.000 2.711 69 R HA 0.503 4.734 4.340 -0.183 0.000 0.284 69 R C -0.081 175.778 176.300 -0.735 0.000 0.968 69 R CA -0.577 55.151 56.100 -0.621 0.000 0.924 69 R CB 1.166 31.243 30.300 -0.370 0.000 1.162 69 R HN 0.371 nan 8.270 nan 0.000 0.465 70 F N 0.207 120.088 119.950 -0.115 0.000 2.728 70 F HA 0.299 4.716 4.527 -0.183 0.000 0.314 70 F C 0.473 176.256 175.800 -0.028 0.000 1.094 70 F CA -0.389 57.578 58.000 -0.054 0.000 1.217 70 F CB 0.490 39.475 39.000 -0.024 0.000 1.056 70 F HN 0.211 nan 8.300 nan 0.000 0.577 71 K N 0.518 120.970 120.400 0.087 0.000 2.180 71 K HA 0.380 4.591 4.320 -0.183 0.000 0.251 71 K C 0.630 177.250 176.600 0.032 0.000 1.014 71 K CA 0.016 56.336 56.287 0.055 0.000 0.913 71 K CB 0.390 32.906 32.500 0.025 0.000 1.008 71 K HN 0.040 nan 8.250 nan 0.000 0.490 72 R N -0.510 120.010 120.500 0.034 0.000 3.895 72 R HA -0.336 3.894 4.340 -0.183 0.000 0.431 72 R C 1.080 177.402 176.300 0.036 0.000 0.241 72 R CA 1.159 57.276 56.100 0.028 0.000 1.369 72 R CB -1.734 28.578 30.300 0.021 0.000 1.017 72 R HN 0.705 nan 8.270 nan 0.000 0.556 73 A N 1.349 124.191 122.820 0.037 0.000 2.167 73 A HA 0.395 4.605 4.320 -0.183 0.000 0.214 73 A C 1.042 178.647 177.584 0.035 0.000 1.151 73 A CA 1.579 53.642 52.037 0.043 0.000 0.735 73 A CB -0.490 18.538 19.000 0.047 0.000 0.802 73 A HN 1.533 nan 8.150 nan 0.000 0.467 74 G N -2.157 106.643 108.800 -0.000 0.000 2.730 74 G HA2 0.192 4.042 3.960 -0.183 0.000 0.686 74 G HA3 0.192 4.042 3.960 -0.183 0.000 0.686 74 G C -0.273 174.545 174.900 -0.136 0.000 1.343 74 G CA -0.412 44.625 45.100 -0.104 0.000 0.826 74 G HN 2.230 nan 8.290 nan 0.000 0.582 75 C N -1.216 117.896 119.300 -0.314 0.000 3.216 75 C HA 0.772 5.123 4.460 -0.183 0.000 0.346 75 C C -0.535 174.147 174.990 -0.514 0.000 1.384 75 C CA -1.205 57.569 59.018 -0.407 0.000 1.208 75 C CB 0.761 28.166 27.740 -0.558 0.000 1.483 75 C HN 1.267 nan 8.230 nan 0.000 0.453 76 I N 1.687 121.946 120.570 -0.518 0.000 2.389 76 I HA 0.542 4.602 4.170 -0.183 0.000 0.288 76 I C -0.399 175.388 176.117 -0.550 0.000 0.999 76 I CA -0.584 60.343 61.300 -0.622 0.000 1.129 76 I CB 1.771 39.412 38.000 -0.598 0.000 1.288 76 I HN 0.568 nan 8.210 nan 0.000 0.444 77 V N 5.583 125.151 119.914 -0.576 0.000 2.439 77 V HA 0.318 4.328 4.120 -0.183 0.000 0.282 77 V C -0.196 175.632 176.094 -0.443 0.000 1.039 77 V CA -0.315 61.724 62.300 -0.434 0.000 0.913 77 V CB 1.397 32.990 31.823 -0.384 0.000 0.983 77 V HN 0.799 nan 8.190 nan 0.000 0.460 78 C N 5.097 124.254 119.300 -0.239 0.000 2.507 78 C HA 0.794 5.145 4.460 -0.183 0.000 0.319 78 C C 0.168 175.178 174.990 0.032 0.000 1.208 78 C CA -0.505 58.390 59.018 -0.206 0.000 1.619 78 C CB 1.321 29.014 27.740 -0.079 0.000 2.230 78 C HN 0.978 nan 8.230 nan 0.000 0.492 79 N N -0.112 118.624 118.700 0.060 0.000 3.261 79 N HA 0.523 5.153 4.740 -0.183 0.000 0.248 79 N C -1.710 174.106 175.510 0.509 0.000 1.498 79 N CA -0.211 53.058 53.050 0.366 0.000 0.884 79 N CB 2.140 40.776 38.487 0.247 0.000 1.428 79 N HN 0.598 nan 8.380 nan 0.000 0.517 80 T N 1.039 115.949 114.554 0.593 0.000 2.881 80 T HA 0.495 4.735 4.350 -0.183 0.000 0.290 80 T C -1.026 173.807 174.700 0.221 0.000 1.000 80 T CA -0.366 61.999 62.100 0.442 0.000 0.978 80 T CB 1.376 70.490 68.868 0.409 0.000 0.997 80 T HN 0.350 nan 8.240 nan 0.000 0.443 81 L N 4.735 125.864 121.223 -0.157 0.000 2.262 81 L HA 0.641 4.871 4.340 -0.183 0.000 0.288 81 L C -1.168 175.545 176.870 -0.262 0.000 1.035 81 L CA -0.265 54.223 54.840 -0.587 0.000 0.820 81 L CB 0.137 41.496 42.059 -1.167 0.000 1.204 81 L HN 0.621 nan 8.230 nan 0.000 0.424 82 I N 5.219 125.680 120.570 -0.183 0.000 2.389 82 I HA 0.311 4.372 4.170 -0.183 0.000 0.288 82 I C 0.254 176.298 176.117 -0.122 0.000 0.999 82 I CA -0.716 60.525 61.300 -0.099 0.000 1.129 82 I CB 1.177 39.163 38.000 -0.025 0.000 1.288 82 I HN 0.710 nan 8.210 nan 0.000 0.444 83 N N 5.585 124.219 118.700 -0.110 0.000 2.714 83 N HA -0.216 4.414 4.740 -0.183 0.000 0.252 83 N C -0.283 175.148 175.510 -0.133 0.000 1.014 83 N CA 0.705 53.696 53.050 -0.099 0.000 0.735 83 N CB -0.688 37.762 38.487 -0.062 0.000 0.924 83 N HN 0.754 nan 8.380 nan 0.000 0.540 84 E N -2.943 117.133 120.200 -0.206 0.000 3.413 84 E HA -0.247 3.993 4.350 -0.183 0.000 0.300 84 E C -0.708 175.729 176.600 -0.272 0.000 0.891 84 E CA 0.928 57.179 56.400 -0.249 0.000 1.050 84 E CB -0.842 28.766 29.700 -0.154 0.000 1.534 84 E HN 0.542 nan 8.360 nan 0.000 0.436 85 K N 0.139 120.372 120.400 -0.279 0.000 2.426 85 K HA 0.368 4.579 4.320 -0.183 0.000 0.254 85 K C -0.720 175.743 176.600 -0.229 0.000 0.936 85 K CA -0.570 55.602 56.287 -0.193 0.000 0.801 85 K CB 1.023 33.481 32.500 -0.070 0.000 1.139 85 K HN -0.004 nan 8.250 nan 0.000 0.424 86 W N 1.306 122.593 121.300 -0.021 0.000 2.170 86 W HA 0.252 4.907 4.660 -0.009 0.000 0.336 86 W C 1.166 177.696 176.519 0.019 0.000 1.283 86 W CA -0.157 57.180 57.345 -0.013 0.000 1.224 86 W CB 0.745 30.183 29.460 -0.037 0.000 1.132 86 W HN 0.728 nan 8.180 nan 0.000 0.571 87 G N 1.449 110.455 108.800 0.344 0.000 2.630 87 G HA2 0.341 4.192 3.960 -0.183 0.000 0.223 87 G HA3 0.341 4.192 3.960 -0.183 0.000 0.223 87 G C -0.414 174.609 174.900 0.205 0.000 1.434 87 G CA -0.903 44.333 45.100 0.226 0.000 1.057 87 G HN 0.304 nan 8.290 nan 0.000 0.570 88 R N 1.140 121.737 120.500 0.161 0.000 2.298 88 R HA 0.160 4.390 4.340 -0.183 0.000 0.310 88 R C -0.130 176.257 176.300 0.144 0.000 1.068 88 R CA 0.048 56.222 56.100 0.123 0.000 0.957 88 R CB 0.811 31.166 30.300 0.091 0.000 1.003 88 R HN 0.566 nan 8.270 nan 0.000 0.454 89 E N 2.229 122.485 120.200 0.095 0.000 2.373 89 E HA 0.021 4.262 4.350 -0.183 0.000 0.267 89 E C -0.457 176.197 176.600 0.089 0.000 1.032 89 E CA 0.232 56.675 56.400 0.072 0.000 0.889 89 E CB 0.771 30.458 29.700 -0.021 0.000 0.984 89 E HN 0.343 nan 8.360 nan 0.000 0.425 90 E N 2.641 122.915 120.200 0.123 0.000 2.141 90 E HA 0.298 4.538 4.350 -0.183 0.000 0.259 90 E C -0.690 175.912 176.600 0.002 0.000 0.883 90 E CA -0.261 56.207 56.400 0.113 0.000 0.744 90 E CB 1.098 30.944 29.700 0.244 0.000 1.150 90 E HN 0.325 nan 8.360 nan 0.000 0.420 91 I N 2.508 123.034 120.570 -0.072 0.000 2.312 91 I HA 0.200 4.260 4.170 -0.183 0.000 0.290 91 I C 0.003 175.943 176.117 -0.296 0.000 1.008 91 I CA -0.456 60.679 61.300 -0.275 0.000 1.226 91 I CB 1.563 39.328 38.000 -0.392 0.000 1.371 91 I HN 0.283 nan 8.210 nan 0.000 0.468 92 T N 5.778 120.138 114.554 -0.322 0.000 2.733 92 T HA 0.258 4.498 4.350 -0.183 0.000 0.294 92 T C 0.480 174.978 174.700 -0.336 0.000 0.956 92 T CA -0.043 61.933 62.100 -0.207 0.000 0.987 92 T CB 0.598 69.395 68.868 -0.118 0.000 0.920 92 T HN 0.338 nan 8.240 nan 0.000 0.470 93 Y N 1.042 121.305 120.300 -0.062 0.000 2.476 93 Y HA 0.062 4.503 4.550 -0.181 0.000 0.283 93 Y C 1.584 177.447 175.900 -0.061 0.000 1.109 93 Y CA -0.120 57.939 58.100 -0.068 0.000 1.246 93 Y CB 0.292 38.723 38.460 -0.049 0.000 1.068 93 Y HN 0.567 nan 8.280 nan 0.000 0.552 94 D N 0.563 121.009 120.400 0.077 0.000 2.608 94 D HA -0.002 4.528 4.640 -0.183 0.000 0.224 94 D C 0.102 176.386 176.300 -0.027 0.000 1.123 94 D CA 0.070 54.088 54.000 0.030 0.000 1.030 94 D CB 0.042 40.860 40.800 0.031 0.000 1.093 94 D HN -0.031 nan 8.370 nan 0.000 0.497 95 T N 1.280 115.807 114.554 -0.045 0.000 2.856 95 T HA 0.264 4.504 4.350 -0.183 0.000 0.292 95 T C -1.335 173.311 174.700 -0.090 0.000 0.980 95 T CA -1.421 60.627 62.100 -0.087 0.000 1.091 95 T CB 1.351 70.159 68.868 -0.101 0.000 0.936 95 T HN 0.124 nan 8.240 nan 0.000 0.503 96 P HA 0.217 nan 4.420 nan 0.000 0.255 96 P C -0.307 176.876 177.300 -0.196 0.000 1.248 96 P CA -0.155 62.812 63.100 -0.221 0.000 0.807 96 P CB 0.034 31.541 31.700 -0.322 0.000 1.150 97 F N 1.254 121.227 119.950 0.038 0.000 2.384 97 F HA 0.473 4.891 4.527 -0.182 0.000 0.338 97 F C 1.095 177.072 175.800 0.294 0.000 1.103 97 F CA -0.139 57.963 58.000 0.171 0.000 1.157 97 F CB 1.029 40.087 39.000 0.097 0.000 1.167 97 F HN -0.301 nan 8.300 nan 0.000 0.529 98 K N 2.391 123.131 120.400 0.566 0.000 2.523 98 K HA 0.405 4.615 4.320 -0.183 0.000 0.257 98 K C -0.780 175.980 176.600 0.266 0.000 0.932 98 K CA -0.933 55.594 56.287 0.399 0.000 0.812 98 K CB 1.619 34.261 32.500 0.236 0.000 1.326 98 K HN 0.574 nan 8.250 nan 0.000 0.433 99 R N 2.636 123.209 120.500 0.121 0.000 2.538 99 R HA -0.042 4.188 4.340 -0.183 0.000 0.282 99 R C -0.200 176.133 176.300 0.055 0.000 1.009 99 R CA 0.843 56.916 56.100 -0.044 0.000 1.063 99 R CB 0.172 30.430 30.300 -0.070 0.000 0.945 99 R HN 0.890 nan 8.270 nan 0.000 0.414 100 E N -0.559 119.686 120.200 0.075 0.000 4.153 100 E HA -0.167 4.073 4.350 -0.183 0.000 0.376 100 E C -0.555 176.125 176.600 0.134 0.000 0.598 100 E CA 1.190 57.657 56.400 0.111 0.000 1.343 100 E CB -0.476 29.258 29.700 0.057 0.000 1.793 100 E HN 0.469 nan 8.360 nan 0.000 0.392 101 K N 1.462 121.972 120.400 0.184 0.000 2.130 101 K HA 0.482 4.692 4.320 -0.183 0.000 0.268 101 K C 0.065 176.831 176.600 0.276 0.000 0.983 101 K CA -0.365 56.037 56.287 0.192 0.000 0.893 101 K CB 1.683 34.302 32.500 0.199 0.000 1.066 101 K HN -0.097 nan 8.250 nan 0.000 0.450 102 S N 1.944 117.753 115.700 0.181 0.000 2.585 102 S HA 0.479 4.839 4.470 -0.183 0.000 0.273 102 S C -0.046 174.671 174.600 0.194 0.000 1.339 102 S CA -0.466 57.805 58.200 0.118 0.000 1.028 102 S CB -0.023 63.218 63.200 0.069 0.000 0.906 102 S HN 0.463 nan 8.310 nan 0.000 0.528 103 F N -0.804 119.241 119.950 0.158 0.000 2.629 103 F HA 0.751 5.169 4.527 -0.182 0.000 0.316 103 F C -0.632 175.230 175.800 0.102 0.000 1.081 103 F CA -1.177 56.918 58.000 0.158 0.000 0.954 103 F CB 1.420 40.632 39.000 0.354 0.000 1.337 103 F HN 0.497 nan 8.300 nan 0.000 0.474 104 E N 2.362 122.773 120.200 0.351 0.000 2.255 104 E HA 0.468 4.709 4.350 -0.183 0.000 0.256 104 E C -1.821 174.933 176.600 0.257 0.000 0.887 104 E CA -0.504 56.037 56.400 0.234 0.000 0.782 104 E CB 1.575 31.333 29.700 0.097 0.000 1.214 104 E HN 0.783 nan 8.360 nan 0.000 0.417 105 I N 4.269 125.016 120.570 0.295 0.000 2.336 105 I HA 0.256 4.316 4.170 -0.183 0.000 0.292 105 I C -0.473 175.658 176.117 0.022 0.000 0.991 105 I CA -0.925 60.467 61.300 0.153 0.000 1.227 105 I CB 1.706 39.805 38.000 0.165 0.000 1.366 105 I HN 0.274 nan 8.210 nan 0.000 0.466 106 V N 7.906 127.810 119.914 -0.017 0.000 2.334 106 V HA 0.394 4.404 4.120 -0.183 0.000 0.281 106 V C 0.093 176.155 176.094 -0.053 0.000 1.016 106 V CA -0.428 61.849 62.300 -0.037 0.000 0.832 106 V CB 1.338 33.155 31.823 -0.011 0.000 0.999 106 V HN 0.479 nan 8.190 nan 0.000 0.439 107 I N 5.730 126.262 120.570 -0.065 0.000 2.304 107 I HA 0.432 4.492 4.170 -0.183 0.000 0.291 107 I C 0.032 176.184 176.117 0.058 0.000 1.018 107 I CA -0.017 61.274 61.300 -0.016 0.000 1.260 107 I CB 1.251 39.234 38.000 -0.029 0.000 1.390 107 I HN 0.556 nan 8.210 nan 0.000 0.475 108 M N 7.443 127.100 119.600 0.096 0.000 2.205 108 M HA 0.451 4.821 4.480 -0.183 0.000 0.344 108 M C -1.306 175.084 176.300 0.150 0.000 1.085 108 M CA -0.652 54.706 55.300 0.097 0.000 1.001 108 M CB 1.418 34.054 32.600 0.062 0.000 1.626 108 M HN 0.272 nan 8.290 nan 0.000 0.442 109 V N 6.901 126.898 119.914 0.138 0.000 2.364 109 V HA 0.357 4.368 4.120 -0.183 0.000 0.272 109 V C 0.125 176.223 176.094 0.005 0.000 1.036 109 V CA -0.422 61.921 62.300 0.071 0.000 0.880 109 V CB 0.669 32.570 31.823 0.130 0.000 0.991 109 V HN 0.849 nan 8.190 nan 0.000 0.460 110 L N 3.504 124.691 121.223 -0.059 0.000 2.492 110 L HA 0.513 4.743 4.340 -0.183 0.000 0.263 110 L C 1.669 178.550 176.870 0.019 0.000 1.062 110 L CA -0.745 54.076 54.840 -0.032 0.000 0.817 110 L CB 0.852 42.873 42.059 -0.063 0.000 1.441 110 L HN 0.505 nan 8.230 nan 0.000 0.493 111 K N -0.119 120.286 120.400 0.009 0.000 2.026 111 K HA -0.137 4.073 4.320 -0.183 0.000 0.208 111 K C 0.696 177.357 176.600 0.102 0.000 1.048 111 K CA 1.753 58.059 56.287 0.033 0.000 0.929 111 K CB 0.178 32.683 32.500 0.008 0.000 0.713 111 K HN 0.579 nan 8.250 nan 0.000 0.439 112 D N 0.152 120.556 120.400 0.006 0.000 2.407 112 D HA 0.045 4.575 4.640 -0.183 0.000 0.208 112 D C -0.313 175.763 176.300 -0.374 0.000 1.083 112 D CA 0.349 54.327 54.000 -0.037 0.000 0.844 112 D CB 0.732 41.498 40.800 -0.057 0.000 0.967 112 D HN 0.339 nan 8.370 nan 0.000 0.506 113 K N -0.954 119.043 120.400 -0.671 0.000 2.615 113 K HA 0.327 4.538 4.320 -0.183 0.000 0.291 113 K C -1.484 174.635 176.600 -0.802 0.000 1.017 113 K CA -0.765 55.005 56.287 -0.862 0.000 0.882 113 K CB 0.691 32.987 32.500 -0.341 0.000 1.522 113 K HN -0.335 nan 8.250 nan 0.000 0.412 114 F N 1.292 120.981 119.950 -0.434 0.000 2.394 114 F HA 0.315 4.730 4.527 -0.186 0.000 0.340 114 F C 0.310 176.018 175.800 -0.154 0.000 1.105 114 F CA -0.162 57.663 58.000 -0.292 0.000 1.124 114 F CB 1.914 40.549 39.000 -0.610 0.000 1.145 114 F HN 0.523 nan 8.300 nan 0.000 0.505 115 Q N 3.019 122.889 119.800 0.116 0.000 2.341 115 Q HA 0.628 4.859 4.340 -0.183 0.000 0.268 115 Q C -1.999 174.067 176.000 0.110 0.000 1.013 115 Q CA -0.586 55.297 55.803 0.133 0.000 0.798 115 Q CB 1.628 30.439 28.738 0.122 0.000 1.253 115 Q HN 0.555 nan 8.270 nan 0.000 0.457 116 V N 2.732 122.690 119.914 0.074 0.000 2.417 116 V HA 0.825 4.835 4.120 -0.183 0.000 0.291 116 V C -0.403 175.669 176.094 -0.037 0.000 1.024 116 V CA -0.644 61.653 62.300 -0.005 0.000 0.861 116 V CB 1.286 33.082 31.823 -0.045 0.000 0.985 116 V HN 0.860 nan 8.190 nan 0.000 0.436 117 A N 4.583 127.395 122.820 -0.014 0.000 2.342 117 A HA 0.880 5.090 4.320 -0.183 0.000 0.323 117 A C -0.889 176.684 177.584 -0.020 0.000 1.125 117 A CA -0.564 51.467 52.037 -0.009 0.000 0.785 117 A CB 1.663 20.688 19.000 0.043 0.000 1.221 117 A HN 0.660 nan 8.150 nan 0.000 0.463 118 V N 3.235 123.120 119.914 -0.047 0.000 2.448 118 V HA 0.335 4.345 4.120 -0.183 0.000 0.295 118 V C -0.194 175.871 176.094 -0.049 0.000 1.025 118 V CA -0.773 61.487 62.300 -0.067 0.000 0.859 118 V CB 1.170 32.842 31.823 -0.251 0.000 0.988 118 V HN 0.985 nan 8.190 nan 0.000 0.431 119 N N 3.972 122.678 118.700 0.011 0.000 2.740 119 N HA -0.212 4.418 4.740 -0.183 0.000 0.248 119 N C 1.168 176.686 175.510 0.015 0.000 1.062 119 N CA 1.458 54.522 53.050 0.023 0.000 0.704 119 N CB -1.159 37.337 38.487 0.015 0.000 0.968 119 N HN 1.560 nan 8.380 nan 0.000 0.547 120 G N -1.522 107.289 108.800 0.019 0.000 2.184 120 G HA2 -0.367 3.484 3.960 -0.183 0.000 0.264 120 G HA3 -0.367 3.484 3.960 -0.183 0.000 0.264 120 G C -0.002 174.913 174.900 0.026 0.000 0.975 120 G CA 1.000 46.113 45.100 0.022 0.000 0.642 120 G HN 0.545 nan 8.290 nan 0.000 0.536 121 K N 0.136 120.547 120.400 0.018 0.000 2.292 121 K HA 0.490 4.700 4.320 -0.183 0.000 0.257 121 K C -0.105 176.523 176.600 0.047 0.000 0.940 121 K CA -1.058 55.249 56.287 0.033 0.000 0.811 121 K CB 1.405 33.911 32.500 0.009 0.000 1.120 121 K HN 0.359 nan 8.250 nan 0.000 0.428 122 H N 1.223 120.296 119.070 0.004 0.000 3.034 122 H HA -0.023 4.423 4.556 -0.183 0.000 0.324 122 H C 0.007 175.345 175.328 0.018 0.000 1.015 122 H CA 1.144 57.201 56.048 0.014 0.000 1.429 122 H CB 0.718 30.490 29.762 0.017 0.000 1.429 122 H HN 0.600 nan 8.280 nan 0.000 0.585 123 T N 4.816 119.024 114.554 -0.577 0.000 3.114 123 T HA 0.199 4.439 4.350 -0.183 0.000 0.240 123 T C -0.497 173.944 174.700 -0.432 0.000 0.983 123 T CA 0.720 62.607 62.100 -0.354 0.000 1.151 123 T CB 0.245 69.033 68.868 -0.134 0.000 0.974 123 T HN 0.538 nan 8.240 nan 0.000 0.442 124 L N -1.230 119.704 121.223 -0.482 0.000 2.838 124 L HA 0.723 4.954 4.340 -0.183 0.000 0.266 124 L C -2.020 174.885 176.870 0.058 0.000 1.040 124 L CA -1.222 53.540 54.840 -0.131 0.000 0.906 124 L CB 1.301 43.404 42.059 0.072 0.000 1.501 124 L HN -0.074 nan 8.230 nan 0.000 0.407 125 L N 0.827 122.162 121.223 0.188 0.000 2.354 125 L HA 0.648 4.878 4.340 -0.183 0.000 0.269 125 L C -1.640 175.374 176.870 0.240 0.000 1.005 125 L CA -0.705 54.254 54.840 0.198 0.000 0.819 125 L CB 2.231 44.385 42.059 0.157 0.000 1.311 125 L HN 0.757 nan 8.230 nan 0.000 0.423 126 Y N 0.690 121.006 120.300 0.027 0.000 2.330 126 Y HA 0.544 4.980 4.550 -0.191 0.000 0.324 126 Y C 0.269 176.126 175.900 -0.072 0.000 1.093 126 Y CA -0.712 57.412 58.100 0.040 0.000 1.103 126 Y CB 1.831 40.352 38.460 0.101 0.000 1.183 126 Y HN 0.585 nan 8.280 nan 0.000 0.433 127 G N 4.094 112.676 108.800 -0.364 0.000 2.442 127 G HA2 0.125 3.975 3.960 -0.183 0.000 0.249 127 G HA3 0.125 3.975 3.960 -0.183 0.000 0.249 127 G C -0.709 174.029 174.900 -0.271 0.000 1.263 127 G CA -0.397 44.499 45.100 -0.340 0.000 0.846 127 G HN 0.707 nan 8.290 nan 0.000 0.555 128 H N 1.481 120.501 119.070 -0.085 0.000 2.975 128 H HA 0.095 4.540 4.556 -0.186 0.000 0.303 128 H C 1.194 176.540 175.328 0.031 0.000 1.023 128 H CA 0.362 56.414 56.048 0.008 0.000 1.473 128 H CB 1.155 30.873 29.762 -0.074 0.000 1.498 128 H HN 0.596 nan 8.280 nan 0.000 0.549 129 R N 2.575 123.227 120.500 0.254 0.000 2.206 129 R HA 0.278 4.508 4.340 -0.183 0.000 0.198 129 R C 0.289 176.688 176.300 0.166 0.000 0.986 129 R CA 0.447 56.652 56.100 0.175 0.000 1.029 129 R CB 0.855 31.273 30.300 0.197 0.000 0.966 129 R HN 0.393 nan 8.270 nan 0.000 0.487 130 I N 0.538 121.233 120.570 0.208 0.000 2.474 130 I HA 0.258 4.318 4.170 -0.183 0.000 0.294 130 I C 0.434 176.596 176.117 0.075 0.000 1.005 130 I CA -0.994 60.387 61.300 0.136 0.000 1.113 130 I CB 1.998 40.090 38.000 0.153 0.000 1.289 130 I HN 0.025 nan 8.210 nan 0.000 0.436 131 G N 6.512 115.322 108.800 0.016 0.000 2.150 131 G HA2 0.036 3.886 3.960 -0.183 0.000 0.250 131 G HA3 0.036 3.886 3.960 -0.183 0.000 0.250 131 G C -1.519 173.322 174.900 -0.098 0.000 1.179 131 G CA -0.598 44.465 45.100 -0.062 0.000 0.934 131 G HN 0.474 nan 8.290 nan 0.000 0.453 132 P HA -0.136 nan 4.420 nan 0.000 0.220 132 P C 1.643 178.917 177.300 -0.043 0.000 1.148 132 P CA 1.116 64.090 63.100 -0.209 0.000 0.803 132 P CB 0.247 31.654 31.700 -0.487 0.000 0.782 133 E N 1.621 121.788 120.200 -0.055 0.000 2.396 133 E HA -0.200 4.040 4.350 -0.183 0.000 0.200 133 E C 1.162 177.771 176.600 0.015 0.000 1.023 133 E CA 1.274 57.669 56.400 -0.010 0.000 0.857 133 E CB -0.686 29.002 29.700 -0.020 0.000 0.775 133 E HN 0.295 nan 8.360 nan 0.000 0.525 134 K N 0.287 120.701 120.400 0.024 0.000 2.393 134 K HA 0.265 4.475 4.320 -0.183 0.000 0.193 134 K C 0.509 177.148 176.600 0.066 0.000 1.026 134 K CA -0.099 56.211 56.287 0.039 0.000 1.064 134 K CB 0.346 32.868 32.500 0.037 0.000 0.833 134 K HN 0.125 nan 8.250 nan 0.000 0.521 135 I N 2.753 123.380 120.570 0.096 0.000 2.396 135 I HA -0.037 4.023 4.170 -0.183 0.000 0.289 135 I C 0.337 176.521 176.117 0.112 0.000 1.056 135 I CA 0.048 61.427 61.300 0.132 0.000 1.365 135 I CB 0.741 38.863 38.000 0.203 0.000 1.407 135 I HN 0.155 nan 8.210 nan 0.000 0.509 136 D N 2.184 122.640 120.400 0.094 0.000 2.527 136 D HA 0.092 4.622 4.640 -0.183 0.000 0.224 136 D C -0.036 176.311 176.300 0.077 0.000 1.217 136 D CA -0.054 53.990 54.000 0.072 0.000 0.819 136 D CB 0.632 41.455 40.800 0.038 0.000 1.061 136 D HN 0.299 nan 8.370 nan 0.000 0.515 137 T N 0.831 115.447 114.554 0.104 0.000 2.971 137 T HA 0.445 4.685 4.350 -0.183 0.000 0.304 137 T C -1.429 173.354 174.700 0.139 0.000 1.038 137 T CA -0.654 61.503 62.100 0.095 0.000 1.007 137 T CB 2.132 71.032 68.868 0.055 0.000 1.055 137 T HN 0.080 nan 8.240 nan 0.000 0.451 138 L N 3.076 124.394 121.223 0.160 0.000 2.282 138 L HA 0.824 5.054 4.340 -0.183 0.000 0.288 138 L C 0.137 177.061 176.870 0.090 0.000 1.033 138 L CA 0.130 55.087 54.840 0.196 0.000 0.807 138 L CB 0.714 42.981 42.059 0.347 0.000 1.209 138 L HN 0.775 nan 8.230 nan 0.000 0.423 139 G N 6.282 115.119 108.800 0.062 0.000 2.530 139 G HA2 0.657 4.507 3.960 -0.183 0.000 0.316 139 G HA3 0.657 4.507 3.960 -0.183 0.000 0.316 139 G C -1.178 173.557 174.900 -0.275 0.000 1.298 139 G CA -0.446 44.544 45.100 -0.184 0.000 0.948 139 G HN 0.591 nan 8.290 nan 0.000 0.486 140 I N 1.903 122.200 120.570 -0.456 0.000 2.447 140 I HA 0.427 4.487 4.170 -0.183 0.000 0.287 140 I C -1.060 174.826 176.117 -0.384 0.000 1.023 140 I CA -0.751 60.413 61.300 -0.227 0.000 1.083 140 I CB 1.696 39.690 38.000 -0.010 0.000 1.245 140 I HN 0.419 nan 8.210 nan 0.000 0.434 141 Y N 3.340 123.730 120.300 0.151 0.000 2.634 141 Y HA 0.852 5.297 4.550 -0.175 0.000 0.340 141 Y C 0.805 176.782 175.900 0.129 0.000 1.058 141 Y CA -0.543 57.628 58.100 0.118 0.000 1.081 141 Y CB 1.804 40.328 38.460 0.107 0.000 1.295 141 Y HN 0.782 nan 8.280 nan 0.000 0.487 142 G N 0.971 109.928 108.800 0.262 0.000 2.545 142 G HA2 -0.183 3.668 3.960 -0.183 0.000 0.216 142 G HA3 -0.183 3.668 3.960 -0.183 0.000 0.216 142 G C -1.166 173.801 174.900 0.112 0.000 1.314 142 G CA -0.965 44.244 45.100 0.182 0.000 0.906 142 G HN 0.542 nan 8.290 nan 0.000 0.563 143 K N 0.180 120.642 120.400 0.104 0.000 2.244 143 K HA 0.579 4.789 4.320 -0.183 0.000 0.263 143 K C -0.597 175.966 176.600 -0.062 0.000 1.103 143 K CA -0.195 56.100 56.287 0.013 0.000 0.966 143 K CB 1.282 33.781 32.500 -0.001 0.000 1.429 143 K HN 0.758 nan 8.250 nan 0.000 0.434 144 V N 2.120 121.929 119.914 -0.175 0.000 3.147 144 V HA 0.327 4.338 4.120 -0.183 0.000 0.299 144 V C -1.837 174.050 176.094 -0.344 0.000 1.302 144 V CA -0.917 61.149 62.300 -0.390 0.000 1.015 144 V CB 2.448 33.770 31.823 -0.836 0.000 1.086 144 V HN 0.690 nan 8.190 nan 0.000 0.437 145 N N 5.484 123.908 118.700 -0.460 0.000 2.443 145 N HA 0.430 5.060 4.740 -0.183 0.000 0.269 145 N C -1.295 173.967 175.510 -0.412 0.000 0.985 145 N CA -0.458 52.364 53.050 -0.379 0.000 0.921 145 N CB 1.267 39.479 38.487 -0.459 0.000 1.195 145 N HN 0.565 nan 8.380 nan 0.000 0.492 146 I N 4.289 124.692 120.570 -0.277 0.000 2.331 146 I HA 0.165 4.225 4.170 -0.183 0.000 0.292 146 I C 1.277 177.302 176.117 -0.154 0.000 0.998 146 I CA -0.280 60.834 61.300 -0.310 0.000 1.267 146 I CB 0.802 38.654 38.000 -0.247 0.000 1.386 146 I HN 0.635 nan 8.210 nan 0.000 0.476 147 H N 3.163 122.140 119.070 -0.154 0.000 2.399 147 H HA 0.091 4.538 4.556 -0.182 0.000 0.300 147 H C 0.575 175.883 175.328 -0.035 0.000 1.048 147 H CA 0.304 56.308 56.048 -0.075 0.000 1.370 147 H CB 0.558 30.276 29.762 -0.073 0.000 1.428 147 H HN 0.649 nan 8.280 nan 0.000 0.534 148 S N 0.241 115.935 115.700 -0.009 0.000 2.537 148 S HA 0.534 4.894 4.470 -0.183 0.000 0.270 148 S C -1.288 173.184 174.600 -0.214 0.000 1.142 148 S CA -0.993 57.149 58.200 -0.098 0.000 0.870 148 S CB 1.980 65.174 63.200 -0.011 0.000 1.112 148 S HN 0.157 nan 8.310 nan 0.000 0.466 149 I N 1.367 121.754 120.570 -0.304 0.000 2.533 149 I HA 0.748 4.809 4.170 -0.183 0.000 0.290 149 I C 0.273 176.184 176.117 -0.343 0.000 1.056 149 I CA -0.602 60.493 61.300 -0.341 0.000 1.057 149 I CB 2.318 40.093 38.000 -0.375 0.000 1.240 149 I HN 0.996 nan 8.210 nan 0.000 0.423 150 G N 4.748 113.292 108.800 -0.426 0.000 2.659 150 G HA2 0.778 4.628 3.960 -0.183 0.000 0.296 150 G HA3 0.778 4.628 3.960 -0.183 0.000 0.296 150 G C -1.690 172.908 174.900 -0.504 0.000 1.369 150 G CA -0.379 44.539 45.100 -0.303 0.000 0.937 150 G HN 0.283 nan 8.290 nan 0.000 0.485 151 F N 0.234 120.095 119.950 -0.149 0.000 2.546 151 F HA 0.762 5.178 4.527 -0.186 0.000 0.320 151 F C 0.451 176.028 175.800 -0.373 0.000 1.076 151 F CA -0.915 56.886 58.000 -0.331 0.000 0.928 151 F CB 2.932 41.673 39.000 -0.431 0.000 1.189 151 F HN 0.449 nan 8.300 nan 0.000 0.465 152 S N 2.716 118.221 115.700 -0.326 0.000 2.672 152 S HA 0.766 5.126 4.470 -0.183 0.000 0.291 152 S C -1.262 173.142 174.600 -0.328 0.000 1.145 152 S CA -0.392 57.678 58.200 -0.217 0.000 1.013 152 S CB 0.257 63.410 63.200 -0.078 0.000 1.017 152 S HN 0.404 nan 8.310 nan 0.000 0.487 153 F N 0.000 120.009 119.950 0.098 0.000 2.286 153 F HA 0.000 4.416 4.527 -0.185 0.000 0.279 153 F CA 0.000 58.046 58.000 0.077 0.000 1.383 153 F CB 0.000 39.034 39.000 0.057 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574