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 3p2l_1_E DATA FIRST_RESID 7 DATA SEQUENCE VPTVXXXXXX XXXXFDIYSR LLKERIVFLN GEVNDHSANL VIAQLLFLES DATA SEQUENCE EDPDKDIYFY INSPGGXVTA GXGVYDTXQF IKPDVSTICI GLAASXGSLL DATA SEQUENCE LAGGAKGKRY SLPSSQIXIH QPLGGFRGQA SDIEIHAKNI LRIKDRLNKV DATA SEQUENCE LAHHTGQDLE TIVKDTDRDN FXXADEAKAY GLIDHVIESR EA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.099 176.094 0.009 0.000 1.182 7 V CA 0.000 62.320 62.300 0.034 0.000 1.235 7 V CB 0.000 31.890 31.823 0.111 0.000 1.184 8 P HA 0.632 nan 4.420 nan 0.000 0.274 8 P C -0.477 176.820 177.300 -0.006 0.000 1.246 8 P CA -0.005 63.080 63.100 -0.025 0.000 0.795 8 P CB 0.663 32.332 31.700 -0.051 0.000 1.006 9 T N 0.281 114.842 114.554 0.011 0.000 2.823 9 T HA 0.499 4.849 4.350 -0.000 0.000 0.279 9 T C 0.060 174.787 174.700 0.045 0.000 0.998 9 T CA -0.598 61.526 62.100 0.040 0.000 0.994 9 T CB 1.184 70.073 68.868 0.035 0.000 0.960 9 T HN 0.345 nan 8.240 nan 0.000 0.448 22 D N 2.139 122.676 120.400 0.229 0.000 2.377 22 D HA 0.158 4.798 4.640 -0.000 0.000 0.245 22 D C 1.330 177.698 176.300 0.112 0.000 1.196 22 D CA -0.430 53.656 54.000 0.144 0.000 0.962 22 D CB 1.544 42.429 40.800 0.142 0.000 1.127 22 D HN 0.488 nan 8.370 nan 0.000 0.471 23 I N 0.207 120.764 120.570 -0.020 0.000 2.208 23 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 23 I C 1.862 177.893 176.117 -0.144 0.000 1.097 23 I CA 1.338 62.544 61.300 -0.157 0.000 1.363 23 I CB -0.463 37.330 38.000 -0.345 0.000 1.051 23 I HN 0.391 nan 8.210 nan 0.000 0.413 24 Y N 0.331 120.667 120.300 0.060 0.000 2.181 24 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 24 Y C 2.786 178.769 175.900 0.140 0.000 1.146 24 Y CA 1.597 59.768 58.100 0.118 0.000 1.164 24 Y CB -1.129 37.393 38.460 0.104 0.000 0.982 24 Y HN 0.139 nan 8.280 nan 0.000 0.515 25 S N -0.227 115.638 115.700 0.276 0.000 2.402 25 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 25 S C 2.008 176.654 174.600 0.076 0.000 1.021 25 S CA 1.261 59.606 58.200 0.242 0.000 0.974 25 S CB -0.253 63.170 63.200 0.372 0.000 0.800 25 S HN 0.269 nan 8.310 nan 0.000 0.484 26 R N 2.078 122.563 120.500 -0.024 0.000 2.073 26 R HA 0.099 4.439 4.340 -0.000 0.000 0.234 26 R C 1.946 178.182 176.300 -0.106 0.000 1.134 26 R CA 1.455 57.409 56.100 -0.244 0.000 0.952 26 R CB -1.153 29.044 30.300 -0.172 0.000 0.850 26 R HN 0.423 nan 8.270 nan 0.000 0.433 27 L N 0.280 121.518 121.223 0.025 0.000 2.191 27 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 27 L C 2.211 179.150 176.870 0.115 0.000 1.103 27 L CA 0.583 55.476 54.840 0.089 0.000 0.769 27 L CB -0.505 41.686 42.059 0.220 0.000 0.908 27 L HN 0.202 nan 8.230 nan 0.000 0.438 28 L N 0.105 121.420 121.223 0.153 0.000 2.191 28 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 28 L C 2.390 179.343 176.870 0.139 0.000 1.103 28 L CA 1.646 56.593 54.840 0.179 0.000 0.769 28 L CB -0.504 41.694 42.059 0.230 0.000 0.908 28 L HN 0.091 nan 8.230 nan 0.000 0.438 29 K N -0.195 120.235 120.400 0.050 0.000 2.442 29 K HA -0.110 4.210 4.320 -0.000 0.000 0.198 29 K C 0.784 177.392 176.600 0.013 0.000 1.044 29 K CA 1.044 57.338 56.287 0.011 0.000 0.948 29 K CB 0.013 32.436 32.500 -0.127 0.000 0.762 29 K HN 0.561 nan 8.250 nan 0.000 0.472 30 E N 0.176 120.392 120.200 0.028 0.000 2.558 30 E HA 0.122 4.472 4.350 -0.000 0.000 0.205 30 E C -0.598 176.059 176.600 0.094 0.000 1.006 30 E CA -0.178 56.240 56.400 0.030 0.000 0.961 30 E CB 0.527 30.219 29.700 -0.012 0.000 1.044 30 E HN 0.131 nan 8.360 nan 0.000 0.465 31 R N 0.510 121.076 120.500 0.110 0.000 3.656 31 R HA -0.163 4.176 4.340 -0.000 0.000 0.297 31 R C -0.340 176.086 176.300 0.209 0.000 1.166 31 R CA 0.509 56.692 56.100 0.138 0.000 0.799 31 R CB -2.328 28.051 30.300 0.132 0.000 1.285 31 R HN 0.246 nan 8.270 nan 0.000 0.477 32 I N 1.142 121.816 120.570 0.173 0.000 2.331 32 I HA 0.302 4.471 4.170 -0.000 0.000 0.292 32 I C 0.495 176.683 176.117 0.118 0.000 0.998 32 I CA -0.817 60.578 61.300 0.158 0.000 1.267 32 I CB 1.608 39.672 38.000 0.108 0.000 1.386 32 I HN -0.196 nan 8.210 nan 0.000 0.476 33 V N 6.875 126.841 119.914 0.087 0.000 2.540 33 V HA 0.429 4.548 4.120 -0.000 0.000 0.302 33 V C -0.568 175.627 176.094 0.167 0.000 1.035 33 V CA -0.637 61.739 62.300 0.127 0.000 0.873 33 V CB 1.793 33.623 31.823 0.011 0.000 0.992 33 V HN 0.365 nan 8.190 nan 0.000 0.428 34 F N 4.431 124.591 119.950 0.351 0.000 2.443 34 F HA 0.660 5.187 4.527 -0.000 0.000 0.335 34 F C -0.158 175.850 175.800 0.347 0.000 1.104 34 F CA -0.688 57.524 58.000 0.354 0.000 1.013 34 F CB 1.773 40.899 39.000 0.210 0.000 1.136 34 F HN 0.334 nan 8.300 nan 0.000 0.470 35 L N 4.183 125.746 121.223 0.566 0.000 2.298 35 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 35 L C -1.157 175.854 176.870 0.234 0.000 1.013 35 L CA -0.325 54.742 54.840 0.378 0.000 0.824 35 L CB 0.897 43.175 42.059 0.365 0.000 1.221 35 L HN 0.646 nan 8.230 nan 0.000 0.418 36 N N 3.931 122.735 118.700 0.172 0.000 2.480 36 N HA 0.792 5.532 4.740 -0.000 0.000 0.289 36 N C -0.223 175.334 175.510 0.078 0.000 1.073 36 N CA 0.583 53.704 53.050 0.118 0.000 0.885 36 N CB 1.658 40.199 38.487 0.090 0.000 1.421 36 N HN 1.069 nan 8.380 nan 0.000 0.503 37 G N 1.717 110.560 108.800 0.071 0.000 2.587 37 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 37 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 37 G C -0.811 174.128 174.900 0.065 0.000 1.327 37 G CA -0.427 44.709 45.100 0.060 0.000 0.898 37 G HN 0.790 nan 8.290 nan 0.000 0.551 38 E N -0.704 119.533 120.200 0.061 0.000 2.413 38 E HA 0.338 4.688 4.350 -0.000 0.000 0.263 38 E C 0.321 176.965 176.600 0.074 0.000 1.015 38 E CA -0.357 56.081 56.400 0.063 0.000 0.916 38 E CB 0.680 30.414 29.700 0.056 0.000 0.947 38 E HN 0.547 nan 8.360 nan 0.000 0.440 39 V N 6.750 126.708 119.914 0.073 0.000 2.405 39 V HA 0.129 4.249 4.120 -0.000 0.000 0.264 39 V C 0.425 176.564 176.094 0.074 0.000 1.048 39 V CA 0.078 62.427 62.300 0.081 0.000 0.966 39 V CB -0.255 31.616 31.823 0.079 0.000 1.015 39 V HN 0.726 nan 8.190 nan 0.000 0.477 40 N N 2.272 121.021 118.700 0.082 0.000 3.102 40 N HA 0.352 5.092 4.740 -0.000 0.000 0.299 40 N C -0.110 175.449 175.510 0.082 0.000 1.482 40 N CA -0.856 52.240 53.050 0.078 0.000 0.785 40 N CB 1.530 40.065 38.487 0.080 0.000 1.680 40 N HN 0.178 nan 8.380 nan 0.000 0.594 41 D N -0.217 120.231 120.400 0.080 0.000 2.104 41 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 41 D C 1.500 177.849 176.300 0.081 0.000 0.994 41 D CA 1.450 55.492 54.000 0.071 0.000 0.830 41 D CB -0.581 40.257 40.800 0.064 0.000 0.959 41 D HN 0.524 nan 8.370 nan 0.000 0.452 42 H N 0.681 119.764 119.070 0.022 0.000 2.321 42 H HA -0.104 4.452 4.556 0.000 0.000 0.300 42 H C 2.068 177.411 175.328 0.023 0.000 1.087 42 H CA 2.198 58.257 56.048 0.019 0.000 1.319 42 H CB 0.223 29.994 29.762 0.015 0.000 1.379 42 H HN 0.153 nan 8.280 nan 0.000 0.501 43 S N 0.300 116.053 115.700 0.087 0.000 2.406 43 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 43 S C 2.437 177.044 174.600 0.012 0.000 1.020 43 S CA 0.751 58.977 58.200 0.043 0.000 0.965 43 S CB -0.395 62.873 63.200 0.114 0.000 0.798 43 S HN 0.520 nan 8.310 nan 0.000 0.488 44 A N 2.440 125.280 122.820 0.033 0.000 1.898 44 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 44 A C 2.126 179.706 177.584 -0.007 0.000 1.181 44 A CA 1.686 53.746 52.037 0.039 0.000 0.620 44 A CB -1.235 17.795 19.000 0.051 0.000 0.819 44 A HN 0.599 nan 8.150 nan 0.000 0.442 45 N N -0.539 118.137 118.700 -0.040 0.000 2.142 45 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 45 N C 1.555 177.010 175.510 -0.091 0.000 1.023 45 N CA 1.014 54.028 53.050 -0.060 0.000 0.852 45 N CB -0.214 38.235 38.487 -0.062 0.000 0.998 45 N HN 0.213 nan 8.380 nan 0.000 0.424 46 L N 0.377 121.507 121.223 -0.155 0.000 2.021 46 L HA -0.177 4.162 4.340 -0.000 0.000 0.215 46 L C 2.161 178.989 176.870 -0.069 0.000 1.074 46 L CA 1.203 55.964 54.840 -0.133 0.000 0.760 46 L CB -1.243 40.716 42.059 -0.166 0.000 0.889 46 L HN 0.134 nan 8.230 nan 0.000 0.433 47 V N -0.461 119.419 119.914 -0.056 0.000 2.270 47 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 47 V C 2.494 178.520 176.094 -0.113 0.000 1.043 47 V CA 1.543 63.788 62.300 -0.092 0.000 1.014 47 V CB -0.247 31.522 31.823 -0.091 0.000 0.645 47 V HN 0.299 nan 8.190 nan 0.000 0.447 48 I N 0.585 121.111 120.570 -0.073 0.000 2.151 48 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 48 I C 2.704 178.809 176.117 -0.021 0.000 1.080 48 I CA 1.735 63.006 61.300 -0.049 0.000 1.339 48 I CB -0.687 37.297 38.000 -0.026 0.000 1.039 48 I HN 0.322 nan 8.210 nan 0.000 0.409 49 A N 0.156 122.966 122.820 -0.017 0.000 1.908 49 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 49 A C 2.244 179.864 177.584 0.060 0.000 1.181 49 A CA 1.833 53.877 52.037 0.012 0.000 0.627 49 A CB -0.686 18.304 19.000 -0.017 0.000 0.818 49 A HN 0.508 nan 8.150 nan 0.000 0.445 50 Q N -0.591 119.233 119.800 0.039 0.000 2.119 50 Q HA -0.054 4.285 4.340 -0.000 0.000 0.201 50 Q C 2.082 178.135 176.000 0.089 0.000 0.972 50 Q CA 1.237 57.102 55.803 0.103 0.000 0.847 50 Q CB -0.282 28.489 28.738 0.056 0.000 0.903 50 Q HN 0.697 nan 8.270 nan 0.000 0.433 51 L N 0.131 121.349 121.223 -0.009 0.000 2.005 51 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 51 L C 2.305 179.182 176.870 0.011 0.000 1.072 51 L CA 1.059 55.874 54.840 -0.042 0.000 0.744 51 L CB -0.493 41.510 42.059 -0.094 0.000 0.895 51 L HN 0.278 nan 8.230 nan 0.000 0.433 52 L N -1.124 120.130 121.223 0.052 0.000 2.079 52 L HA -0.279 4.060 4.340 -0.000 0.000 0.210 52 L C 2.610 179.542 176.870 0.102 0.000 1.081 52 L CA 1.296 56.182 54.840 0.078 0.000 0.752 52 L CB -0.587 41.528 42.059 0.093 0.000 0.896 52 L HN 0.210 nan 8.230 nan 0.000 0.433 53 F N 0.812 120.762 119.950 -0.001 0.000 2.075 53 F HA -0.223 4.304 4.527 0.000 0.000 0.297 53 F C 2.217 178.020 175.800 0.005 0.000 1.113 53 F CA 1.550 59.555 58.000 0.008 0.000 1.218 53 F CB -0.431 38.578 39.000 0.015 0.000 0.984 53 F HN -0.138 nan 8.300 nan 0.000 0.472 54 L N 0.169 121.242 121.223 -0.250 0.000 2.079 54 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 54 L C 2.544 179.270 176.870 -0.241 0.000 1.081 54 L CA 1.958 56.605 54.840 -0.322 0.000 0.752 54 L CB -0.917 41.071 42.059 -0.118 0.000 0.896 54 L HN 0.311 nan 8.230 nan 0.000 0.433 55 E N -0.282 119.830 120.200 -0.147 0.000 2.110 55 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 55 E C 2.327 178.850 176.600 -0.129 0.000 0.988 55 E CA 1.404 57.732 56.400 -0.119 0.000 0.804 55 E CB 0.063 29.717 29.700 -0.077 0.000 0.745 55 E HN 0.305 nan 8.360 nan 0.000 0.458 56 S N -0.051 115.566 115.700 -0.137 0.000 2.368 56 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 56 S C 1.810 176.306 174.600 -0.172 0.000 1.030 56 S CA 1.138 59.270 58.200 -0.114 0.000 0.999 56 S CB -0.189 62.988 63.200 -0.038 0.000 0.844 56 S HN 0.277 nan 8.310 nan 0.000 0.459 57 E N 0.773 120.773 120.200 -0.333 0.000 2.051 57 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 57 E C 0.295 176.795 176.600 -0.167 0.000 0.991 57 E CA 0.891 57.116 56.400 -0.291 0.000 0.799 57 E CB -0.153 29.268 29.700 -0.465 0.000 0.748 57 E HN 0.473 nan 8.360 nan 0.000 0.449 58 D N -1.482 118.821 120.400 -0.161 0.000 2.764 58 D HA 0.116 4.756 4.640 -0.000 0.000 0.227 58 D C -2.389 173.849 176.300 -0.105 0.000 1.347 58 D CA -1.695 52.242 54.000 -0.106 0.000 0.953 58 D CB 2.062 42.811 40.800 -0.085 0.000 1.476 58 D HN -0.219 nan 8.370 nan 0.000 0.585 59 P HA 0.186 nan 4.420 nan 0.000 0.255 59 P C 0.133 177.381 177.300 -0.086 0.000 1.248 59 P CA 0.229 63.273 63.100 -0.093 0.000 0.807 59 P CB 0.988 32.637 31.700 -0.085 0.000 1.150 60 D N -0.639 119.717 120.400 -0.074 0.000 2.422 60 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 60 D C 0.663 176.926 176.300 -0.062 0.000 1.047 60 D CA 0.407 54.369 54.000 -0.064 0.000 0.885 60 D CB 0.388 41.158 40.800 -0.050 0.000 1.035 60 D HN 0.128 nan 8.370 nan 0.000 0.502 61 K N 1.514 121.877 120.400 -0.062 0.000 2.249 61 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 61 K C -0.427 176.124 176.600 -0.082 0.000 1.033 61 K CA -0.524 55.732 56.287 -0.052 0.000 0.946 61 K CB 0.914 33.396 32.500 -0.030 0.000 1.005 61 K HN -0.175 nan 8.250 nan 0.000 0.469 62 D N 2.047 122.385 120.400 -0.103 0.000 2.419 62 D HA 0.052 4.692 4.640 -0.000 0.000 0.236 62 D C -0.080 176.043 176.300 -0.294 0.000 1.165 62 D CA 0.546 54.410 54.000 -0.226 0.000 0.882 62 D CB 0.476 41.086 40.800 -0.316 0.000 1.201 62 D HN 0.284 nan 8.370 nan 0.000 0.443 63 I N 1.401 121.749 120.570 -0.370 0.000 2.530 63 I HA 0.251 4.421 4.170 -0.000 0.000 0.297 63 I C -0.841 175.013 176.117 -0.439 0.000 1.011 63 I CA -0.923 60.218 61.300 -0.265 0.000 1.107 63 I CB 1.320 39.236 38.000 -0.140 0.000 1.285 63 I HN 0.210 nan 8.210 nan 0.000 0.436 64 Y N 5.282 125.571 120.300 -0.019 0.000 2.328 64 Y HA 0.394 4.944 4.550 -0.000 0.000 0.337 64 Y C -0.482 175.416 175.900 -0.003 0.000 0.966 64 Y CA -0.637 57.425 58.100 -0.063 0.000 1.136 64 Y CB 1.255 39.649 38.460 -0.110 0.000 1.170 64 Y HN 0.312 nan 8.280 nan 0.000 0.470 65 F N 5.097 124.970 119.950 -0.130 0.000 2.366 65 F HA 0.443 4.969 4.527 -0.001 0.000 0.366 65 F C -1.442 174.272 175.800 -0.143 0.000 1.096 65 F CA -2.265 55.679 58.000 -0.094 0.000 1.060 65 F CB -0.105 38.860 39.000 -0.058 0.000 1.282 65 F HN 0.373 nan 8.300 nan 0.000 0.450 66 Y N 5.911 126.199 120.300 -0.021 0.000 2.316 66 Y HA 0.470 5.020 4.550 -0.000 0.000 0.331 66 Y C 0.250 176.053 175.900 -0.161 0.000 1.083 66 Y CA -0.153 57.875 58.100 -0.121 0.000 1.206 66 Y CB 0.980 39.353 38.460 -0.144 0.000 1.195 66 Y HN 0.322 nan 8.280 nan 0.000 0.497 67 I N 3.657 124.196 120.570 -0.052 0.000 2.410 67 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 67 I C -0.816 175.313 176.117 0.021 0.000 1.009 67 I CA -0.594 60.620 61.300 -0.145 0.000 1.111 67 I CB 1.467 39.269 38.000 -0.330 0.000 1.262 67 I HN 0.567 nan 8.210 nan 0.000 0.443 68 N N 4.554 123.297 118.700 0.071 0.000 2.664 68 N HA 0.406 5.146 4.740 -0.000 0.000 0.257 68 N C -1.553 173.992 175.510 0.059 0.000 1.108 68 N CA -0.162 52.933 53.050 0.076 0.000 0.822 68 N CB 1.297 39.850 38.487 0.111 0.000 1.199 68 N HN 0.514 nan 8.380 nan 0.000 0.529 69 S N 2.927 118.647 115.700 0.033 0.000 2.543 69 S HA 0.518 4.988 4.470 -0.000 0.000 0.271 69 S C -2.527 172.085 174.600 0.021 0.000 1.148 69 S CA -1.078 57.143 58.200 0.034 0.000 0.914 69 S CB 1.568 64.787 63.200 0.032 0.000 1.096 69 S HN 0.363 nan 8.310 nan 0.000 0.471 70 P HA 0.279 nan 4.420 nan 0.000 0.249 70 P C 0.969 178.281 177.300 0.021 0.000 1.229 70 P CA 1.014 64.129 63.100 0.026 0.000 0.788 70 P CB -0.386 31.342 31.700 0.047 0.000 1.072 71 G N -0.670 108.145 108.800 0.026 0.000 2.527 71 G HA2 0.251 4.211 3.960 -0.000 0.000 0.227 71 G HA3 0.251 4.211 3.960 -0.000 0.000 0.227 71 G C -0.161 174.772 174.900 0.055 0.000 1.291 71 G CA -0.286 44.836 45.100 0.036 0.000 0.904 71 G HN 0.672 nan 8.290 nan 0.000 0.577 75 T N 0.323 114.886 114.554 0.015 0.000 2.684 75 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 75 T C 1.830 176.544 174.700 0.025 0.000 1.036 75 T CA 2.398 64.505 62.100 0.012 0.000 1.148 75 T CB -0.494 68.376 68.868 0.004 0.000 0.863 75 T HN 0.802 nan 8.240 nan 0.000 0.436 76 A N 2.507 125.347 122.820 0.033 0.000 1.865 76 A HA 0.328 4.648 4.320 -0.000 0.000 0.217 76 A C 1.877 179.496 177.584 0.057 0.000 1.191 76 A CA 1.319 53.381 52.037 0.042 0.000 0.623 76 A CB -1.642 17.387 19.000 0.048 0.000 0.826 76 A HN 0.790 nan 8.150 nan 0.000 0.444 80 V N 1.212 121.181 119.914 0.093 0.000 2.343 80 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 80 V C 2.176 178.343 176.094 0.122 0.000 1.051 80 V CA 2.223 64.576 62.300 0.089 0.000 1.036 80 V CB -0.816 31.087 31.823 0.132 0.000 0.654 80 V HN 0.463 nan 8.190 nan 0.000 0.451 81 Y N 1.565 121.901 120.300 0.060 0.000 2.128 81 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 81 Y C 2.375 178.312 175.900 0.061 0.000 1.154 81 Y CA 2.251 60.387 58.100 0.060 0.000 1.149 81 Y CB -0.286 38.202 38.460 0.046 0.000 0.976 81 Y HN 0.286 nan 8.280 nan 0.000 0.505 82 D N -0.256 120.275 120.400 0.218 0.000 2.144 82 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 82 D C 1.083 177.413 176.300 0.050 0.000 0.978 82 D CA 1.371 55.444 54.000 0.122 0.000 0.833 82 D CB -0.589 40.277 40.800 0.110 0.000 0.961 82 D HN 0.285 nan 8.370 nan 0.000 0.470 86 F N 2.612 122.516 119.950 -0.077 0.000 2.383 86 F HA 0.331 4.858 4.527 -0.000 0.000 0.287 86 F C 1.064 176.836 175.800 -0.046 0.000 1.069 86 F CA -0.153 57.819 58.000 -0.047 0.000 1.402 86 F CB 0.451 39.432 39.000 -0.033 0.000 1.116 86 F HN -0.001 nan 8.300 nan 0.000 0.549 87 I N 0.121 120.605 120.570 -0.142 0.000 2.938 87 I HA 0.072 4.241 4.170 -0.000 0.000 0.285 87 I C 1.462 177.438 176.117 -0.235 0.000 1.182 87 I CA -0.342 60.814 61.300 -0.240 0.000 1.388 87 I CB 0.910 38.864 38.000 -0.076 0.000 1.390 87 I HN 0.123 nan 8.210 nan 0.000 0.600 88 K N 3.368 123.633 120.400 -0.225 0.000 2.057 88 K HA 0.117 4.436 4.320 -0.000 0.000 0.206 88 K C -1.624 174.900 176.600 -0.128 0.000 1.050 88 K CA 0.551 56.734 56.287 -0.173 0.000 0.935 88 K CB -1.105 31.304 32.500 -0.152 0.000 0.715 88 K HN 0.590 nan 8.250 nan 0.000 0.439 89 P HA -0.023 nan 4.420 nan 0.000 0.266 89 P C -1.133 176.103 177.300 -0.108 0.000 1.195 89 P CA 0.190 63.224 63.100 -0.110 0.000 0.768 89 P CB 0.461 32.093 31.700 -0.113 0.000 0.838 90 D N 1.303 121.640 120.400 -0.106 0.000 2.425 90 D HA 0.066 4.706 4.640 -0.000 0.000 0.247 90 D C -0.208 176.014 176.300 -0.130 0.000 1.147 90 D CA 0.349 54.288 54.000 -0.102 0.000 0.879 90 D CB 0.408 41.152 40.800 -0.092 0.000 1.179 90 D HN -0.041 nan 8.370 nan 0.000 0.456 91 V N 2.556 122.411 119.914 -0.099 0.000 2.311 91 V HA 0.139 4.258 4.120 -0.000 0.000 0.275 91 V C 0.568 176.629 176.094 -0.054 0.000 1.022 91 V CA -0.604 61.643 62.300 -0.088 0.000 0.830 91 V CB 1.201 32.994 31.823 -0.050 0.000 1.012 91 V HN 0.443 nan 8.190 nan 0.000 0.452 92 S N 4.377 120.010 115.700 -0.112 0.000 2.565 92 S HA 0.576 5.046 4.470 -0.000 0.000 0.274 92 S C 0.301 174.917 174.600 0.026 0.000 1.309 92 S CA -0.288 57.892 58.200 -0.033 0.000 1.043 92 S CB 0.765 63.922 63.200 -0.073 0.000 0.939 92 S HN 0.951 nan 8.310 nan 0.000 0.504 93 T N 1.981 116.569 114.554 0.056 0.000 2.885 93 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 93 T C -0.790 173.910 174.700 -0.001 0.000 1.019 93 T CA -0.763 61.327 62.100 -0.015 0.000 1.010 93 T CB 0.930 69.764 68.868 -0.057 0.000 1.022 93 T HN 0.399 nan 8.240 nan 0.000 0.466 94 I N 1.485 121.970 120.570 -0.142 0.000 2.534 94 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 94 I C -0.140 175.960 176.117 -0.028 0.000 1.094 94 I CA -0.656 60.591 61.300 -0.089 0.000 1.055 94 I CB 1.662 39.450 38.000 -0.354 0.000 1.225 94 I HN 0.942 nan 8.210 nan 0.000 0.435 95 C N 8.015 127.334 119.300 0.032 0.000 2.482 95 C HA 0.630 5.090 4.460 -0.000 0.000 0.378 95 C C 1.008 176.066 174.990 0.112 0.000 1.284 95 C CA -0.437 58.608 59.018 0.046 0.000 1.826 95 C CB -1.085 26.670 27.740 0.024 0.000 2.473 95 C HN 0.746 nan 8.230 nan 0.000 0.562 96 I N 4.720 125.377 120.570 0.145 0.000 2.998 96 I HA 0.605 4.775 4.170 -0.000 0.000 0.338 96 I C 0.591 176.777 176.117 0.116 0.000 1.413 96 I CA 0.182 61.580 61.300 0.164 0.000 0.880 96 I CB -0.231 37.916 38.000 0.245 0.000 2.051 96 I HN 0.811 nan 8.210 nan 0.000 0.561 97 G N 2.245 111.097 108.800 0.087 0.000 3.620 97 G HA2 0.110 4.070 3.960 -0.000 0.000 0.112 97 G HA3 0.110 4.070 3.960 -0.000 0.000 0.112 97 G C -1.154 173.782 174.900 0.061 0.000 2.274 97 G CA 0.007 45.149 45.100 0.071 0.000 1.052 97 G HN 0.264 nan 8.290 nan 0.000 0.298 98 L N 0.895 122.151 121.223 0.054 0.000 2.455 98 L HA 0.932 5.272 4.340 -0.000 0.000 0.264 98 L C -0.995 175.883 176.870 0.015 0.000 0.968 98 L CA -0.182 54.684 54.840 0.044 0.000 0.827 98 L CB 2.054 44.145 42.059 0.054 0.000 1.317 98 L HN 1.383 nan 8.230 nan 0.000 0.407 99 A N 4.032 126.844 122.820 -0.013 0.000 2.651 99 A HA 0.925 5.244 4.320 -0.000 0.000 0.290 99 A C -0.983 176.546 177.584 -0.091 0.000 1.185 99 A CA 0.200 52.210 52.037 -0.046 0.000 0.746 99 A CB 0.737 19.705 19.000 -0.052 0.000 1.213 99 A HN 1.202 nan 8.150 nan 0.000 0.429 100 A N 1.604 124.360 122.820 -0.106 0.000 2.380 100 A HA 0.967 5.287 4.320 -0.000 0.000 0.315 100 A C 0.455 177.924 177.584 -0.192 0.000 1.101 100 A CA 0.182 52.094 52.037 -0.209 0.000 0.771 100 A CB 0.870 19.752 19.000 -0.198 0.000 1.287 100 A HN 2.650 nan 8.150 nan 0.000 0.436 104 S N 0.721 116.379 115.700 -0.070 0.000 2.406 104 S HA 0.129 4.599 4.470 -0.000 0.000 0.228 104 S C 2.316 176.891 174.600 -0.041 0.000 1.020 104 S CA 1.284 59.441 58.200 -0.071 0.000 0.965 104 S CB -0.092 63.043 63.200 -0.107 0.000 0.798 104 S HN 0.344 nan 8.310 nan 0.000 0.488 105 L N 0.647 121.854 121.223 -0.026 0.000 2.141 105 L HA 0.128 4.468 4.340 -0.000 0.000 0.209 105 L C 2.318 179.215 176.870 0.046 0.000 1.094 105 L CA 1.042 55.880 54.840 -0.003 0.000 0.763 105 L CB -0.250 41.799 42.059 -0.017 0.000 0.908 105 L HN 0.320 nan 8.230 nan 0.000 0.437 106 L N -1.264 119.994 121.223 0.057 0.000 2.056 106 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 106 L C 2.455 179.327 176.870 0.003 0.000 1.078 106 L CA 0.736 55.633 54.840 0.096 0.000 0.749 106 L CB -0.619 41.505 42.059 0.109 0.000 0.901 106 L HN 0.297 nan 8.230 nan 0.000 0.433 107 L N 0.576 121.762 121.223 -0.061 0.000 1.989 107 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 107 L C 2.594 179.428 176.870 -0.060 0.000 1.071 107 L CA 2.197 56.987 54.840 -0.082 0.000 0.749 107 L CB -0.731 41.282 42.059 -0.076 0.000 0.890 107 L HN 0.161 nan 8.230 nan 0.000 0.431 108 A N -0.936 121.852 122.820 -0.052 0.000 2.067 108 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 108 A C 2.089 179.550 177.584 -0.204 0.000 1.158 108 A CA 1.176 53.177 52.037 -0.061 0.000 0.661 108 A CB -1.271 17.723 19.000 -0.009 0.000 0.801 108 A HN 0.551 nan 8.150 nan 0.000 0.452 109 G N -0.363 108.286 108.800 -0.252 0.000 3.088 109 G HA2 0.392 4.352 3.960 -0.000 0.000 0.212 109 G HA3 0.392 4.352 3.960 -0.000 0.000 0.212 109 G C 0.765 175.524 174.900 -0.234 0.000 1.173 109 G CA 0.430 45.224 45.100 -0.510 0.000 0.779 109 G HN 0.692 nan 8.290 nan 0.000 0.540 110 G N -0.051 108.689 108.800 -0.099 0.000 2.716 110 G HA2 0.459 4.418 3.960 -0.000 0.000 0.251 110 G HA3 0.459 4.418 3.960 -0.000 0.000 0.251 110 G C 0.603 175.503 174.900 0.001 0.000 1.224 110 G CA 0.131 45.214 45.100 -0.028 0.000 0.891 110 G HN 0.591 nan 8.290 nan 0.000 0.561 111 A N 0.048 122.864 122.820 -0.006 0.000 2.540 111 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 111 A C 0.921 178.507 177.584 0.003 0.000 1.061 111 A CA 0.118 52.154 52.037 -0.001 0.000 0.758 111 A CB 0.074 19.057 19.000 -0.028 0.000 0.991 111 A HN 0.723 nan 8.150 nan 0.000 0.502 112 K N 1.409 121.816 120.400 0.012 0.000 2.484 112 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 112 K C 1.299 177.885 176.600 -0.024 0.000 1.013 112 K CA 1.166 57.447 56.287 -0.009 0.000 1.029 112 K CB -0.114 32.373 32.500 -0.022 0.000 0.902 112 K HN 1.612 nan 8.250 nan 0.000 0.481 113 G N 3.642 112.414 108.800 -0.047 0.000 2.205 113 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.261 113 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.261 113 G C 0.162 175.041 174.900 -0.035 0.000 0.980 113 G CA 0.635 45.722 45.100 -0.021 0.000 0.632 113 G HN 0.679 nan 8.290 nan 0.000 0.533 114 K N 0.150 120.497 120.400 -0.089 0.000 2.758 114 K HA 0.307 4.627 4.320 -0.000 0.000 0.208 114 K C 0.381 176.861 176.600 -0.199 0.000 1.091 114 K CA -0.410 55.810 56.287 -0.111 0.000 1.059 114 K CB 0.779 33.316 32.500 0.062 0.000 0.801 114 K HN 0.246 nan 8.250 nan 0.000 0.470 115 R N 0.996 121.301 120.500 -0.326 0.000 2.229 115 R HA 0.339 4.679 4.340 -0.000 0.000 0.332 115 R C -0.975 175.135 176.300 -0.317 0.000 0.989 115 R CA -0.478 55.499 56.100 -0.204 0.000 0.842 115 R CB 0.640 30.869 30.300 -0.119 0.000 1.119 115 R HN 0.058 nan 8.270 nan 0.000 0.456 116 Y N -0.029 120.284 120.300 0.021 0.000 2.587 116 Y HA 0.525 5.075 4.550 -0.000 0.000 0.337 116 Y C 0.428 176.337 175.900 0.016 0.000 1.065 116 Y CA -0.831 57.294 58.100 0.042 0.000 1.126 116 Y CB 2.469 40.948 38.460 0.032 0.000 1.279 116 Y HN 0.406 nan 8.280 nan 0.000 0.489 117 S N 1.242 117.068 115.700 0.210 0.000 2.540 117 S HA 0.580 5.050 4.470 -0.000 0.000 0.275 117 S C -1.409 173.274 174.600 0.138 0.000 1.123 117 S CA -0.570 57.711 58.200 0.135 0.000 0.907 117 S CB 0.642 63.892 63.200 0.083 0.000 1.081 117 S HN 0.486 nan 8.310 nan 0.000 0.476 118 L N 4.529 125.824 121.223 0.120 0.000 2.476 118 L HA 0.376 4.716 4.340 -0.000 0.000 0.264 118 L C -1.428 175.492 176.870 0.083 0.000 1.224 118 L CA -1.183 53.719 54.840 0.103 0.000 0.821 118 L CB -0.181 41.940 42.059 0.103 0.000 1.101 118 L HN 0.504 nan 8.230 nan 0.000 0.488 119 P HA -0.027 nan 4.420 nan 0.000 0.221 119 P C 0.864 178.195 177.300 0.052 0.000 1.150 119 P CA 0.929 64.065 63.100 0.060 0.000 0.800 119 P CB 0.350 32.081 31.700 0.051 0.000 0.787 120 S N -1.486 114.245 115.700 0.051 0.000 2.556 120 S HA 0.143 4.613 4.470 -0.000 0.000 0.216 120 S C 0.729 175.358 174.600 0.048 0.000 0.970 120 S CA -0.061 58.165 58.200 0.044 0.000 0.912 120 S CB -0.419 62.803 63.200 0.038 0.000 0.790 120 S HN 0.086 nan 8.310 nan 0.000 0.504 121 S N 2.315 118.049 115.700 0.056 0.000 2.573 121 S HA 0.166 4.636 4.470 -0.000 0.000 0.277 121 S C 0.104 174.738 174.600 0.057 0.000 1.346 121 S CA -0.065 58.169 58.200 0.057 0.000 1.034 121 S CB 0.541 63.776 63.200 0.059 0.000 0.879 121 S HN 0.410 nan 8.310 nan 0.000 0.528 122 Q N 1.006 120.846 119.800 0.066 0.000 2.293 122 Q HA 0.590 4.930 4.340 -0.000 0.000 0.261 122 Q C -0.819 175.213 176.000 0.054 0.000 0.960 122 Q CA -0.358 55.500 55.803 0.091 0.000 0.882 122 Q CB 1.340 30.171 28.738 0.156 0.000 1.275 122 Q HN 0.509 nan 8.270 nan 0.000 0.445 126 H N 1.493 120.498 119.070 -0.107 0.000 2.876 126 H HA 0.385 4.941 4.556 -0.000 0.000 0.284 126 H C -1.917 173.384 175.328 -0.046 0.000 1.445 126 H CA -1.177 54.825 56.048 -0.077 0.000 1.141 126 H CB 1.166 30.875 29.762 -0.088 0.000 1.816 126 H HN 0.857 nan 8.280 nan 0.000 0.511 127 Q N 0.828 120.671 119.800 0.071 0.000 2.382 127 Q HA 0.451 4.791 4.340 -0.000 0.000 0.229 127 Q C -2.445 173.479 176.000 -0.127 0.000 1.006 127 Q CA -1.848 53.943 55.803 -0.019 0.000 0.916 127 Q CB 0.478 29.196 28.738 -0.033 0.000 1.235 127 Q HN 0.344 nan 8.270 nan 0.000 0.512 128 P HA 0.134 nan 4.420 nan 0.000 0.272 128 P C -1.121 176.121 177.300 -0.096 0.000 1.230 128 P CA -0.148 62.914 63.100 -0.065 0.000 0.788 128 P CB 0.530 32.218 31.700 -0.020 0.000 0.949 129 L N 0.728 121.905 121.223 -0.077 0.000 2.362 129 L HA 0.848 5.188 4.340 -0.000 0.000 0.271 129 L C 0.978 177.842 176.870 -0.009 0.000 1.002 129 L CA 0.022 54.827 54.840 -0.058 0.000 0.818 129 L CB 2.061 44.074 42.059 -0.077 0.000 1.298 129 L HN 0.686 nan 8.230 nan 0.000 0.420 130 G N 0.054 108.860 108.800 0.009 0.000 2.818 130 G HA2 0.623 4.583 3.960 -0.000 0.000 0.109 130 G HA3 0.623 4.583 3.960 -0.000 0.000 0.109 130 G C -0.531 174.400 174.900 0.053 0.000 1.206 130 G CA 0.114 45.238 45.100 0.039 0.000 1.243 130 G HN 1.107 nan 8.290 nan 0.000 0.609 131 G N -1.181 107.671 108.800 0.087 0.000 2.885 131 G HA2 0.454 4.414 3.960 -0.000 0.000 0.685 131 G HA3 0.454 4.414 3.960 -0.000 0.000 0.685 131 G C -1.137 173.855 174.900 0.155 0.000 1.216 131 G CA 0.006 45.167 45.100 0.101 0.000 0.790 131 G HN 1.514 nan 8.290 nan 0.000 0.631 132 F N 2.044 121.951 119.950 -0.072 0.000 2.497 132 F HA 0.887 5.414 4.527 -0.000 0.000 0.331 132 F C 0.621 176.359 175.800 -0.103 0.000 1.060 132 F CA -1.540 56.371 58.000 -0.148 0.000 0.989 132 F CB 1.677 40.468 39.000 -0.348 0.000 1.245 132 F HN 0.579 nan 8.300 nan 0.000 0.486 133 R N 1.558 121.509 120.500 -0.916 0.000 2.494 133 R HA 0.694 5.034 4.340 -0.000 0.000 0.305 133 R C -0.435 175.162 176.300 -1.172 0.000 0.959 133 R CA -0.465 55.179 56.100 -0.759 0.000 0.864 133 R CB 1.493 31.510 30.300 -0.472 0.000 1.159 133 R HN 0.972 nan 8.270 nan 0.000 0.446 134 G N 1.262 109.720 108.800 -0.570 0.000 2.398 134 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.251 134 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.251 134 G C -1.430 173.392 174.900 -0.131 0.000 1.277 134 G CA -0.945 43.937 45.100 -0.363 0.000 0.927 134 G HN 0.445 nan 8.290 nan 0.000 0.477 135 Q N 0.125 119.907 119.800 -0.030 0.000 2.395 135 Q HA 0.427 4.766 4.340 -0.000 0.000 0.271 135 Q C 1.700 177.722 176.000 0.037 0.000 1.026 135 Q CA 0.249 56.059 55.803 0.011 0.000 0.900 135 Q CB 1.411 30.172 28.738 0.038 0.000 1.266 135 Q HN 0.927 nan 8.270 nan 0.000 0.430 136 A N 2.335 125.170 122.820 0.025 0.000 1.903 136 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 136 A C 2.178 179.798 177.584 0.059 0.000 1.191 136 A CA 2.276 54.333 52.037 0.035 0.000 0.638 136 A CB -0.635 18.378 19.000 0.022 0.000 0.823 136 A HN 0.767 nan 8.150 nan 0.000 0.451 137 S N -0.039 115.696 115.700 0.058 0.000 2.372 137 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 137 S C 1.674 176.337 174.600 0.105 0.000 1.044 137 S CA 1.644 59.885 58.200 0.068 0.000 1.050 137 S CB -0.487 62.748 63.200 0.057 0.000 0.901 137 S HN 0.650 nan 8.310 nan 0.000 0.447 138 D N 0.934 121.421 120.400 0.144 0.000 2.149 138 D HA 0.027 4.667 4.640 -0.000 0.000 0.201 138 D C 1.896 178.360 176.300 0.273 0.000 0.972 138 D CA 0.693 54.828 54.000 0.226 0.000 0.835 138 D CB -0.337 40.658 40.800 0.327 0.000 0.966 138 D HN 0.369 nan 8.370 nan 0.000 0.476 139 I N 1.163 121.867 120.570 0.224 0.000 2.208 139 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 139 I C 2.515 178.725 176.117 0.156 0.000 1.097 139 I CA 1.111 62.525 61.300 0.191 0.000 1.363 139 I CB -0.208 37.854 38.000 0.103 0.000 1.051 139 I HN 0.005 nan 8.210 nan 0.000 0.413 140 E N 1.546 121.815 120.200 0.116 0.000 2.077 140 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 140 E C 2.309 178.959 176.600 0.083 0.000 0.989 140 E CA 1.324 57.774 56.400 0.082 0.000 0.800 140 E CB -0.028 29.707 29.700 0.058 0.000 0.746 140 E HN 0.447 nan 8.360 nan 0.000 0.452 141 I N 0.360 120.993 120.570 0.105 0.000 2.142 141 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 141 I C 2.201 178.339 176.117 0.036 0.000 1.078 141 I CA 1.567 62.902 61.300 0.059 0.000 1.343 141 I CB -0.273 37.758 38.000 0.053 0.000 1.046 141 I HN 0.200 nan 8.210 nan 0.000 0.405 142 H N 0.236 119.294 119.070 -0.020 0.000 2.423 142 H HA 0.004 4.560 4.556 -0.000 0.000 0.297 142 H C 2.199 177.526 175.328 -0.003 0.000 1.075 142 H CA 1.129 57.156 56.048 -0.036 0.000 1.342 142 H CB -0.326 29.402 29.762 -0.057 0.000 1.395 142 H HN 0.330 nan 8.280 nan 0.000 0.530 143 A N 1.364 124.267 122.820 0.137 0.000 1.865 143 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 143 A C 2.125 179.731 177.584 0.036 0.000 1.191 143 A CA 1.849 53.931 52.037 0.076 0.000 0.623 143 A CB -0.347 18.693 19.000 0.066 0.000 0.826 143 A HN 0.351 nan 8.150 nan 0.000 0.444 144 K N -0.410 120.004 120.400 0.024 0.000 2.063 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 144 K C 2.074 178.664 176.600 -0.017 0.000 1.048 144 K CA 1.441 57.729 56.287 0.001 0.000 0.928 144 K CB -0.332 32.166 32.500 -0.004 0.000 0.713 144 K HN 0.634 nan 8.250 nan 0.000 0.442 145 N N 1.301 119.978 118.700 -0.037 0.000 2.142 145 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 145 N C 1.885 177.372 175.510 -0.038 0.000 1.023 145 N CA 0.758 53.771 53.050 -0.062 0.000 0.852 145 N CB 0.063 38.471 38.487 -0.131 0.000 0.998 145 N HN 0.164 nan 8.380 nan 0.000 0.424 146 I N 0.930 121.491 120.570 -0.015 0.000 2.546 146 I HA -0.158 4.012 4.170 -0.000 0.000 0.255 146 I C 1.899 178.012 176.117 -0.006 0.000 1.163 146 I CA 0.447 61.744 61.300 -0.004 0.000 1.457 146 I CB 0.125 38.135 38.000 0.017 0.000 1.092 146 I HN 0.187 nan 8.210 nan 0.000 0.434 147 L N 0.110 121.331 121.223 -0.004 0.000 2.141 147 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 147 L C 2.661 179.525 176.870 -0.010 0.000 1.094 147 L CA 1.012 55.849 54.840 -0.004 0.000 0.763 147 L CB -0.546 41.514 42.059 -0.000 0.000 0.908 147 L HN 0.170 nan 8.230 nan 0.000 0.437 148 R N 0.253 120.743 120.500 -0.017 0.000 2.062 148 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 148 R C 2.306 178.592 176.300 -0.023 0.000 1.136 148 R CA 1.369 57.457 56.100 -0.021 0.000 0.948 148 R CB -0.465 29.818 30.300 -0.028 0.000 0.845 148 R HN 0.246 nan 8.270 nan 0.000 0.430 149 I N 1.349 121.903 120.570 -0.027 0.000 2.185 149 I HA -0.383 3.787 4.170 -0.000 0.000 0.246 149 I C 2.700 178.803 176.117 -0.022 0.000 1.088 149 I CA 1.523 62.806 61.300 -0.028 0.000 1.347 149 I CB -0.346 37.638 38.000 -0.027 0.000 1.041 149 I HN 0.224 nan 8.210 nan 0.000 0.415 150 K N 0.990 121.381 120.400 -0.015 0.000 1.991 150 K HA -0.306 4.014 4.320 -0.000 0.000 0.212 150 K C 1.896 178.492 176.600 -0.007 0.000 1.049 150 K CA 2.463 58.745 56.287 -0.009 0.000 0.932 150 K CB -0.268 32.229 32.500 -0.006 0.000 0.717 150 K HN 0.214 nan 8.250 nan 0.000 0.441 151 D N 0.154 120.549 120.400 -0.008 0.000 2.116 151 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 151 D C 2.103 178.396 176.300 -0.012 0.000 0.998 151 D CA 1.604 55.600 54.000 -0.006 0.000 0.836 151 D CB -0.068 40.727 40.800 -0.008 0.000 0.951 151 D HN 0.246 nan 8.370 nan 0.000 0.449 152 R N -0.309 120.177 120.500 -0.023 0.000 2.083 152 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 152 R C 2.498 178.771 176.300 -0.046 0.000 1.137 152 R CA 1.424 57.503 56.100 -0.036 0.000 0.951 152 R CB -0.314 29.959 30.300 -0.045 0.000 0.851 152 R HN 0.281 nan 8.270 nan 0.000 0.434 153 L N 0.188 121.384 121.223 -0.044 0.000 2.083 153 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 153 L C 2.031 178.894 176.870 -0.012 0.000 1.083 153 L CA 1.737 56.548 54.840 -0.048 0.000 0.752 153 L CB -0.822 41.217 42.059 -0.033 0.000 0.899 153 L HN 0.375 nan 8.230 nan 0.000 0.433 154 N N 0.373 119.075 118.700 0.004 0.000 2.094 154 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 154 N C 1.805 177.334 175.510 0.032 0.000 1.023 154 N CA 1.322 54.387 53.050 0.024 0.000 0.857 154 N CB -0.040 38.461 38.487 0.023 0.000 1.013 154 N HN 0.348 nan 8.380 nan 0.000 0.426 155 K N 0.473 120.884 120.400 0.018 0.000 2.097 155 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 155 K C 2.022 178.662 176.600 0.067 0.000 1.050 155 K CA 0.776 57.080 56.287 0.028 0.000 0.938 155 K CB -0.070 32.431 32.500 0.003 0.000 0.718 155 K HN 0.011 nan 8.250 nan 0.000 0.442 156 V N 2.046 121.988 119.914 0.047 0.000 2.261 156 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 156 V C 2.254 178.485 176.094 0.229 0.000 1.047 156 V CA 1.666 64.038 62.300 0.120 0.000 1.015 156 V CB -0.483 31.299 31.823 -0.067 0.000 0.642 156 V HN 0.287 nan 8.190 nan 0.000 0.446 157 L N 0.023 121.323 121.223 0.128 0.000 2.013 157 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 157 L C 2.783 179.731 176.870 0.130 0.000 1.073 157 L CA 1.832 56.755 54.840 0.137 0.000 0.753 157 L CB -0.929 41.192 42.059 0.104 0.000 0.890 157 L HN 0.401 nan 8.230 nan 0.000 0.432 158 A N -0.512 122.367 122.820 0.097 0.000 1.883 158 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 158 A C 2.099 179.719 177.584 0.060 0.000 1.186 158 A CA 2.129 54.199 52.037 0.055 0.000 0.624 158 A CB -0.935 18.091 19.000 0.043 0.000 0.822 158 A HN 0.560 nan 8.150 nan 0.000 0.444 159 H N -0.702 118.370 119.070 0.002 0.000 2.289 159 H HA -0.194 4.362 4.556 -0.000 0.000 0.296 159 H C 1.986 177.249 175.328 -0.110 0.000 1.091 159 H CA 2.447 58.454 56.048 -0.068 0.000 1.274 159 H CB -0.325 29.378 29.762 -0.097 0.000 1.364 159 H HN 0.643 nan 8.280 nan 0.000 0.490 160 H N -1.414 117.615 119.070 -0.069 0.000 2.470 160 H HA -0.018 4.538 4.556 -0.000 0.000 0.289 160 H C 2.083 177.348 175.328 -0.105 0.000 1.033 160 H CA 1.560 57.535 56.048 -0.121 0.000 1.331 160 H CB 0.014 29.798 29.762 0.038 0.000 1.414 160 H HN 0.615 nan 8.280 nan 0.000 0.545 161 T N -3.060 111.513 114.554 0.032 0.000 3.054 161 T HA 0.151 4.501 4.350 -0.000 0.000 0.259 161 T C 1.844 176.472 174.700 -0.119 0.000 1.092 161 T CA 0.840 62.914 62.100 -0.042 0.000 1.121 161 T CB 0.074 68.906 68.868 -0.060 0.000 0.912 161 T HN 0.448 nan 8.240 nan 0.000 0.489 162 G N 0.630 109.357 108.800 -0.123 0.000 2.162 162 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 162 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 162 G C -0.085 174.739 174.900 -0.128 0.000 0.976 162 G CA 0.284 45.307 45.100 -0.127 0.000 0.655 162 G HN 0.791 nan 8.290 nan 0.000 0.533 163 Q N 0.841 120.551 119.800 -0.150 0.000 2.306 163 Q HA 0.501 4.841 4.340 -0.000 0.000 0.241 163 Q C 0.111 176.057 176.000 -0.091 0.000 0.948 163 Q CA -0.332 55.365 55.803 -0.176 0.000 0.886 163 Q CB 0.558 29.126 28.738 -0.284 0.000 1.227 163 Q HN 0.288 nan 8.270 nan 0.000 0.457 164 D N 1.629 121.984 120.400 -0.074 0.000 2.382 164 D HA -0.023 4.616 4.640 -0.000 0.000 0.245 164 D C 0.840 177.130 176.300 -0.015 0.000 1.120 164 D CA -0.105 53.874 54.000 -0.035 0.000 0.890 164 D CB 0.895 41.678 40.800 -0.028 0.000 1.201 164 D HN 0.525 nan 8.370 nan 0.000 0.433 165 L N 2.843 124.066 121.223 -0.001 0.000 2.013 165 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 165 L C 1.891 178.772 176.870 0.018 0.000 1.073 165 L CA 1.896 56.744 54.840 0.013 0.000 0.753 165 L CB -0.413 41.654 42.059 0.012 0.000 0.890 165 L HN 0.476 nan 8.230 nan 0.000 0.432 166 E N -1.701 118.507 120.200 0.012 0.000 2.097 166 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 166 E C 1.868 178.485 176.600 0.028 0.000 1.000 166 E CA 1.813 58.223 56.400 0.017 0.000 0.804 166 E CB -0.754 28.953 29.700 0.011 0.000 0.740 166 E HN 0.524 nan 8.360 nan 0.000 0.454 167 T N 1.724 116.294 114.554 0.025 0.000 2.674 167 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 167 T C 1.905 176.661 174.700 0.094 0.000 1.039 167 T CA 0.996 63.125 62.100 0.048 0.000 1.150 167 T CB -0.124 68.750 68.868 0.011 0.000 0.864 167 T HN 0.065 nan 8.240 nan 0.000 0.427 168 I N 1.271 121.893 120.570 0.086 0.000 2.151 168 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 168 I C 2.591 178.760 176.117 0.087 0.000 1.080 168 I CA 1.058 62.431 61.300 0.121 0.000 1.339 168 I CB -1.586 36.467 38.000 0.089 0.000 1.039 168 I HN 0.112 nan 8.210 nan 0.000 0.409 169 V N 1.242 121.191 119.914 0.057 0.000 2.255 169 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 169 V C 2.686 178.806 176.094 0.043 0.000 1.051 169 V CA 2.264 64.590 62.300 0.042 0.000 1.018 169 V CB -0.790 31.051 31.823 0.029 0.000 0.641 169 V HN 0.445 nan 8.190 nan 0.000 0.445 170 K N -0.099 120.329 120.400 0.047 0.000 2.074 170 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 170 K C 1.597 178.226 176.600 0.048 0.000 1.048 170 K CA 2.213 58.527 56.287 0.044 0.000 0.926 170 K CB -0.257 32.271 32.500 0.046 0.000 0.713 170 K HN 0.443 nan 8.250 nan 0.000 0.444 171 D N -0.328 120.112 120.400 0.068 0.000 2.355 171 D HA -0.047 4.593 4.640 -0.000 0.000 0.218 171 D C 1.085 177.395 176.300 0.016 0.000 1.004 171 D CA 1.158 55.187 54.000 0.049 0.000 0.880 171 D CB 0.493 41.349 40.800 0.092 0.000 0.911 171 D HN 0.462 nan 8.370 nan 0.000 0.528 172 T N -3.192 111.383 114.554 0.035 0.000 3.085 172 T HA 0.067 4.417 4.350 -0.000 0.000 0.264 172 T C 1.198 175.924 174.700 0.043 0.000 1.019 172 T CA -0.323 61.799 62.100 0.037 0.000 0.910 172 T CB 0.526 69.423 68.868 0.048 0.000 1.059 172 T HN -0.226 nan 8.240 nan 0.000 0.542 173 D N 1.664 122.083 120.400 0.032 0.000 2.144 173 D HA -0.020 4.620 4.640 -0.000 0.000 0.199 173 D C 0.943 177.257 176.300 0.023 0.000 0.984 173 D CA 1.049 55.063 54.000 0.023 0.000 0.834 173 D CB 0.314 41.127 40.800 0.021 0.000 0.955 173 D HN 0.410 nan 8.370 nan 0.000 0.465 174 R N -0.277 120.245 120.500 0.036 0.000 2.867 174 R HA 0.271 4.611 4.340 -0.000 0.000 0.268 174 R C -1.149 175.192 176.300 0.069 0.000 1.014 174 R CA -0.921 55.208 56.100 0.049 0.000 0.946 174 R CB 1.239 31.567 30.300 0.047 0.000 1.208 174 R HN -0.017 nan 8.270 nan 0.000 0.477 175 D N 1.501 121.962 120.400 0.102 0.000 2.493 175 D HA -0.049 4.591 4.640 -0.000 0.000 0.240 175 D C -0.466 175.824 176.300 -0.017 0.000 1.142 175 D CA 0.863 54.894 54.000 0.053 0.000 0.872 175 D CB 0.436 41.316 40.800 0.132 0.000 1.173 175 D HN 0.214 nan 8.370 nan 0.000 0.467 176 N N 2.392 120.978 118.700 -0.189 0.000 2.442 176 N HA 0.256 4.996 4.740 -0.000 0.000 0.274 176 N C -1.291 174.049 175.510 -0.282 0.000 1.002 176 N CA -0.414 52.548 53.050 -0.146 0.000 0.910 176 N CB 0.544 38.933 38.487 -0.164 0.000 1.244 176 N HN 0.114 nan 8.380 nan 0.000 0.492 181 D N 1.288 121.710 120.400 0.037 0.000 2.178 181 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 181 D C 1.270 177.591 176.300 0.034 0.000 0.974 181 D CA 1.622 55.643 54.000 0.035 0.000 0.841 181 D CB -0.565 40.255 40.800 0.033 0.000 0.953 181 D HN 0.673 nan 8.370 nan 0.000 0.478 182 E N 0.577 120.797 120.200 0.033 0.000 2.107 182 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 182 E C 2.255 178.888 176.600 0.055 0.000 0.982 182 E CA 1.029 57.452 56.400 0.038 0.000 0.809 182 E CB -0.123 29.589 29.700 0.020 0.000 0.756 182 E HN 0.390 nan 8.360 nan 0.000 0.459 183 A N 1.872 124.713 122.820 0.035 0.000 1.933 183 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 183 A C 2.077 179.702 177.584 0.068 0.000 1.175 183 A CA 1.677 53.742 52.037 0.047 0.000 0.628 183 A CB -0.386 18.623 19.000 0.015 0.000 0.814 183 A HN 0.118 nan 8.150 nan 0.000 0.444 184 K N -0.219 120.201 120.400 0.034 0.000 2.103 184 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 184 K C 1.999 178.602 176.600 0.006 0.000 1.052 184 K CA 1.180 57.464 56.287 -0.003 0.000 0.945 184 K CB -0.327 32.161 32.500 -0.020 0.000 0.722 184 K HN 0.294 nan 8.250 nan 0.000 0.443 185 A N 0.128 122.972 122.820 0.040 0.000 1.968 185 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 185 A C 1.887 179.513 177.584 0.071 0.000 1.169 185 A CA 0.894 52.956 52.037 0.041 0.000 0.638 185 A CB -0.680 18.352 19.000 0.052 0.000 0.812 185 A HN 0.555 nan 8.150 nan 0.000 0.446 186 Y N -0.230 120.055 120.300 -0.026 0.000 2.516 186 Y HA 0.245 4.795 4.550 -0.000 0.000 0.291 186 Y C 1.689 177.571 175.900 -0.030 0.000 1.131 186 Y CA 0.905 58.991 58.100 -0.023 0.000 1.281 186 Y CB 0.114 38.564 38.460 -0.018 0.000 1.013 186 Y HN 0.465 nan 8.280 nan 0.000 0.554 187 G N -0.599 108.225 108.800 0.040 0.000 2.163 187 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.213 187 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.213 187 G C 0.897 175.810 174.900 0.021 0.000 0.991 187 G CA 0.332 45.414 45.100 -0.030 0.000 0.653 187 G HN 0.387 nan 8.290 nan 0.000 0.518 188 L N 0.321 121.600 121.223 0.093 0.000 2.217 188 L HA 0.346 4.685 4.340 -0.000 0.000 0.211 188 L C 1.654 178.527 176.870 0.005 0.000 1.107 188 L CA 1.447 56.330 54.840 0.070 0.000 0.783 188 L CB -0.176 41.933 42.059 0.084 0.000 0.919 188 L HN 0.639 nan 8.230 nan 0.000 0.442 189 I N -6.137 114.419 120.570 -0.024 0.000 3.042 189 I HA 0.329 4.499 4.170 -0.000 0.000 0.310 189 I C -0.236 175.787 176.117 -0.157 0.000 1.117 189 I CA -0.810 60.443 61.300 -0.079 0.000 1.003 189 I CB 1.812 39.781 38.000 -0.051 0.000 1.228 189 I HN -0.200 nan 8.210 nan 0.000 0.443 190 D N 0.030 120.264 120.400 -0.277 0.000 2.301 190 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 190 D C -0.177 175.646 176.300 -0.795 0.000 0.979 190 D CA 1.074 54.755 54.000 -0.533 0.000 0.874 190 D CB 0.300 40.741 40.800 -0.598 0.000 0.968 190 D HN 0.494 nan 8.370 nan 0.000 0.510 191 H N 0.069 119.032 119.070 -0.177 0.000 2.947 191 H HA 0.275 4.831 4.556 -0.000 0.000 0.354 191 H C -0.755 174.601 175.328 0.045 0.000 1.085 191 H CA -0.513 55.498 56.048 -0.062 0.000 1.253 191 H CB 2.115 31.847 29.762 -0.049 0.000 1.757 191 H HN -0.254 nan 8.280 nan 0.000 0.523 192 V N 4.488 124.505 119.914 0.173 0.000 2.488 192 V HA 0.096 4.216 4.120 -0.000 0.000 0.277 192 V C 0.334 176.539 176.094 0.185 0.000 1.046 192 V CA -0.241 62.153 62.300 0.155 0.000 0.986 192 V CB 1.127 33.008 31.823 0.098 0.000 0.989 192 V HN 0.501 nan 8.190 nan 0.000 0.475 193 I N 4.903 125.583 120.570 0.183 0.000 2.418 193 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 193 I C 0.593 176.761 176.117 0.086 0.000 1.008 193 I CA -0.363 61.022 61.300 0.142 0.000 1.104 193 I CB 1.929 40.019 38.000 0.150 0.000 1.264 193 I HN 0.903 nan 8.210 nan 0.000 0.438 194 E N 5.201 125.438 120.200 0.062 0.000 2.434 194 E HA 0.175 4.525 4.350 -0.000 0.000 0.207 194 E C -0.282 176.337 176.600 0.031 0.000 0.929 194 E CA 0.069 56.497 56.400 0.047 0.000 1.001 194 E CB 0.514 30.240 29.700 0.044 0.000 1.016 194 E HN 0.347 nan 8.360 nan 0.000 0.502 195 S N -0.677 115.036 115.700 0.021 0.000 2.543 195 S HA 0.345 4.814 4.470 -0.000 0.000 0.271 195 S C -0.105 174.492 174.600 -0.005 0.000 1.148 195 S CA -0.766 57.439 58.200 0.009 0.000 0.914 195 S CB 1.328 64.533 63.200 0.009 0.000 1.096 195 S HN 0.237 nan 8.310 nan 0.000 0.471 196 R N 2.115 122.607 120.500 -0.014 0.000 2.115 196 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 196 R C 1.416 177.698 176.300 -0.030 0.000 1.111 196 R CA 2.144 58.225 56.100 -0.032 0.000 0.976 196 R CB -0.126 30.152 30.300 -0.037 0.000 0.870 196 R HN 0.830 nan 8.270 nan 0.000 0.445 197 E N 0.300 120.489 120.200 -0.019 0.000 2.106 197 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 197 E C 0.861 177.454 176.600 -0.012 0.000 0.984 197 E CA 0.674 57.065 56.400 -0.015 0.000 0.806 197 E CB -0.116 29.578 29.700 -0.010 0.000 0.750 197 E HN 0.314 nan 8.360 nan 0.000 0.458 198 A N 0.000 122.816 122.820 -0.006 0.000 2.254 198 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 198 A CA 0.000 52.037 52.037 0.000 0.000 0.836 198 A CB 0.000 19.006 19.000 0.009 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486