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 3cf9_1_E DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.924 176.000 -0.127 0.000 1.003 9 Q CA 0.000 55.707 55.803 -0.159 0.000 1.022 9 Q CB 0.000 28.433 28.738 -0.508 0.000 1.108 10 S N -0.665 114.866 115.700 -0.281 0.000 2.628 10 S HA 0.181 4.651 4.470 0.000 0.000 0.246 10 S C -0.623 173.833 174.600 -0.240 0.000 1.062 10 S CA 0.225 58.342 58.200 -0.139 0.000 1.028 10 S CB 0.587 63.745 63.200 -0.071 0.000 0.985 10 S HN 0.305 nan 8.310 nan 0.000 0.551 11 Q N 0.624 120.125 119.800 -0.498 0.000 2.330 11 Q HA 0.486 4.826 4.340 0.000 0.000 0.269 11 Q C -1.987 173.532 176.000 -0.802 0.000 1.022 11 Q CA -0.202 55.306 55.803 -0.492 0.000 0.796 11 Q CB 1.395 29.919 28.738 -0.356 0.000 1.271 11 Q HN 0.364 nan 8.270 nan 0.000 0.450 12 F N 2.628 122.330 119.950 -0.414 0.000 2.529 12 F HA 0.491 5.018 4.527 0.001 0.000 0.320 12 F C -0.318 175.297 175.800 -0.308 0.000 1.118 12 F CA -0.607 57.225 58.000 -0.279 0.000 0.915 12 F CB 1.309 40.184 39.000 -0.208 0.000 1.161 12 F HN 0.401 nan 8.300 nan 0.000 0.445 13 F N 2.145 122.398 119.950 0.505 0.000 2.461 13 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 13 F C 1.366 177.229 175.800 0.105 0.000 1.073 13 F CA -0.663 57.456 58.000 0.197 0.000 1.017 13 F CB 0.493 39.564 39.000 0.119 0.000 1.301 13 F HN 0.382 nan 8.300 nan 0.000 0.492 14 I N 1.201 121.891 120.570 0.199 0.000 2.315 14 I HA -0.250 3.920 4.170 0.000 0.000 0.251 14 I C 1.872 178.029 176.117 0.067 0.000 1.125 14 I CA 1.709 63.059 61.300 0.083 0.000 1.392 14 I CB -0.566 37.464 38.000 0.049 0.000 1.065 14 I HN 0.587 nan 8.210 nan 0.000 0.424 15 E N -0.522 119.680 120.200 0.002 0.000 2.110 15 E HA -0.218 4.132 4.350 0.000 0.000 0.193 15 E C 2.051 178.663 176.600 0.020 0.000 0.988 15 E CA 1.762 58.120 56.400 -0.069 0.000 0.804 15 E CB -0.376 29.201 29.700 -0.205 0.000 0.745 15 E HN 0.700 nan 8.360 nan 0.000 0.458 16 H N -0.566 118.699 119.070 0.325 0.000 2.372 16 H HA 0.072 4.628 4.556 0.000 0.000 0.301 16 H C 1.961 177.573 175.328 0.473 0.000 1.065 16 H CA 1.060 57.429 56.048 0.536 0.000 1.364 16 H CB -0.035 30.104 29.762 0.629 0.000 1.406 16 H HN 0.059 nan 8.280 nan 0.000 0.521 17 I N 0.697 121.505 120.570 0.396 0.000 2.163 17 I HA -0.283 3.887 4.170 0.000 0.000 0.243 17 I C 1.956 178.181 176.117 0.180 0.000 1.085 17 I CA 1.238 62.703 61.300 0.274 0.000 1.347 17 I CB -0.294 37.728 38.000 0.035 0.000 1.044 17 I HN 0.225 nan 8.210 nan 0.000 0.408 18 L N -0.043 121.249 121.223 0.115 0.000 2.187 18 L HA -0.263 4.077 4.340 0.000 0.000 0.213 18 L C 2.394 179.264 176.870 -0.000 0.000 1.100 18 L CA 1.434 56.303 54.840 0.049 0.000 0.765 18 L CB -0.482 41.600 42.059 0.038 0.000 0.904 18 L HN 0.387 nan 8.230 nan 0.000 0.437 19 Q N -1.065 118.748 119.800 0.021 0.000 2.424 19 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 19 Q C 1.625 177.427 176.000 -0.331 0.000 0.933 19 Q CA 0.480 56.220 55.803 -0.104 0.000 0.929 19 Q CB 0.590 29.321 28.738 -0.012 0.000 1.037 19 Q HN 0.468 nan 8.270 nan 0.000 0.511 20 I N -0.502 119.883 120.570 -0.307 0.000 3.366 20 I HA 0.071 4.241 4.170 0.000 0.000 0.267 20 I C 0.803 176.627 176.117 -0.488 0.000 1.149 20 I CA 0.417 61.339 61.300 -0.630 0.000 1.436 20 I CB -0.281 37.264 38.000 -0.759 0.000 1.379 20 I HN 0.072 nan 8.210 nan 0.000 0.460 21 L N 3.698 124.821 121.223 -0.167 0.000 2.380 21 L HA 0.141 4.481 4.340 0.000 0.000 0.273 21 L C -1.123 175.709 176.870 -0.063 0.000 1.138 21 L CA -1.035 53.783 54.840 -0.036 0.000 0.832 21 L CB 0.645 42.782 42.059 0.130 0.000 1.124 21 L HN -0.004 nan 8.230 nan 0.000 0.454 22 P HA -0.048 nan 4.420 nan 0.000 0.231 22 P C 0.056 177.246 177.300 -0.184 0.000 1.168 22 P CA 0.532 63.510 63.100 -0.204 0.000 0.779 22 P CB 0.079 31.596 31.700 -0.304 0.000 0.844 23 H N 0.508 119.522 119.070 -0.094 0.000 2.972 23 H HA 0.249 4.805 4.556 -0.000 0.000 0.343 23 H C 1.088 176.392 175.328 -0.040 0.000 1.054 23 H CA 0.684 56.692 56.048 -0.068 0.000 1.412 23 H CB 0.287 30.012 29.762 -0.062 0.000 1.385 23 H HN -0.083 nan 8.280 nan 0.000 0.600 24 R N 0.902 121.450 120.500 0.081 0.000 2.885 24 R HA 0.205 4.545 4.340 0.000 0.000 0.260 24 R C -0.962 175.396 176.300 0.098 0.000 1.107 24 R CA -1.325 54.822 56.100 0.079 0.000 0.978 24 R CB 0.695 31.024 30.300 0.049 0.000 1.227 24 R HN 0.647 nan 8.270 nan 0.000 0.473 25 Y N 3.537 123.844 120.300 0.011 0.000 2.712 25 Y HA 0.065 4.615 4.550 -0.000 0.000 0.333 25 Y C -1.039 174.860 175.900 -0.000 0.000 1.225 25 Y CA -0.479 57.625 58.100 0.007 0.000 1.499 25 Y CB 0.586 39.048 38.460 0.003 0.000 1.288 25 Y HN 0.306 nan 8.280 nan 0.000 0.575 26 P HA 0.140 nan 4.420 nan 0.000 0.243 26 P C -0.369 176.707 177.300 -0.373 0.000 1.672 26 P CA 0.262 62.765 63.100 -0.994 0.000 1.000 26 P CB 0.317 31.379 31.700 -1.064 0.000 1.562 27 M N -0.358 119.145 119.600 -0.162 0.000 2.416 27 M HA 0.220 4.700 4.480 0.000 0.000 0.337 27 M C -0.110 176.202 176.300 0.020 0.000 1.074 27 M CA -0.584 54.687 55.300 -0.048 0.000 0.968 27 M CB 0.448 33.051 32.600 0.004 0.000 1.472 27 M HN -0.002 nan 8.290 nan 0.000 0.539 28 L N 1.757 122.994 121.223 0.024 0.000 2.259 28 L HA 0.385 4.725 4.340 0.000 0.000 0.288 28 L C -0.132 176.745 176.870 0.011 0.000 1.051 28 L CA 0.361 55.215 54.840 0.024 0.000 0.824 28 L CB 0.300 42.400 42.059 0.067 0.000 1.206 28 L HN 0.235 nan 8.230 nan 0.000 0.429 29 L N 6.058 127.266 121.223 -0.026 0.000 3.202 29 L HA 0.391 4.732 4.340 0.000 0.000 0.278 29 L C -0.794 176.127 176.870 0.085 0.000 1.268 29 L CA -0.231 54.642 54.840 0.054 0.000 1.034 29 L CB 0.557 42.679 42.059 0.104 0.000 1.407 29 L HN 0.305 nan 8.230 nan 0.000 0.581 30 V N -0.989 118.931 119.914 0.010 0.000 2.577 30 V HA 0.297 4.417 4.120 0.000 0.000 0.303 30 V C -0.114 175.930 176.094 -0.083 0.000 1.042 30 V CA -0.481 61.822 62.300 0.005 0.000 0.872 30 V CB 2.274 34.048 31.823 -0.081 0.000 0.998 30 V HN 0.074 nan 8.190 nan 0.000 0.423 31 D N 2.585 122.880 120.400 -0.175 0.000 2.324 31 D HA 0.169 4.809 4.640 0.000 0.000 0.212 31 D C 0.809 176.922 176.300 -0.310 0.000 0.984 31 D CA 0.617 54.486 54.000 -0.217 0.000 0.885 31 D CB 0.885 41.548 40.800 -0.228 0.000 0.996 31 D HN 0.459 nan 8.370 nan 0.000 0.505 32 R N -0.119 120.066 120.500 -0.525 0.000 2.594 32 R HA 0.435 4.775 4.340 0.000 0.000 0.265 32 R C -1.812 174.216 176.300 -0.453 0.000 1.070 32 R CA -0.527 55.263 56.100 -0.518 0.000 0.909 32 R CB 1.436 31.352 30.300 -0.640 0.000 1.243 32 R HN -0.192 nan 8.270 nan 0.000 0.455 33 I N 2.934 123.296 120.570 -0.346 0.000 2.355 33 I HA 0.201 4.372 4.170 0.000 0.000 0.288 33 I C 1.345 177.356 176.117 -0.177 0.000 0.999 33 I CA -0.291 60.866 61.300 -0.238 0.000 1.163 33 I CB 2.140 39.974 38.000 -0.277 0.000 1.316 33 I HN 0.818 nan 8.210 nan 0.000 0.454 34 T N 1.237 115.735 114.554 -0.092 0.000 3.031 34 T HA 0.114 4.464 4.350 0.000 0.000 0.254 34 T C 0.416 175.075 174.700 -0.069 0.000 1.060 34 T CA 0.244 62.298 62.100 -0.076 0.000 1.135 34 T CB 0.029 68.894 68.868 -0.005 0.000 0.896 34 T HN 0.684 nan 8.240 nan 0.000 0.472 35 E N 0.597 120.772 120.200 -0.040 0.000 2.375 35 E HA 0.577 4.927 4.350 0.000 0.000 0.280 35 E C -1.529 175.094 176.600 0.039 0.000 0.972 35 E CA -1.346 55.049 56.400 -0.008 0.000 0.782 35 E CB 2.100 31.794 29.700 -0.011 0.000 1.229 35 E HN 0.429 nan 8.360 nan 0.000 0.439 36 L N -0.145 121.128 121.223 0.084 0.000 2.513 36 L HA 0.545 4.885 4.340 0.000 0.000 0.261 36 L C -1.692 175.243 176.870 0.109 0.000 0.945 36 L CA -0.697 54.213 54.840 0.116 0.000 0.848 36 L CB 2.318 44.492 42.059 0.191 0.000 1.334 36 L HN 0.607 nan 8.230 nan 0.000 0.407 37 Q N 3.048 122.903 119.800 0.092 0.000 2.348 37 Q HA 0.638 4.978 4.340 0.000 0.000 0.265 37 Q C -0.024 176.028 176.000 0.087 0.000 0.998 37 Q CA -0.699 55.154 55.803 0.083 0.000 0.831 37 Q CB 2.252 31.031 28.738 0.068 0.000 1.251 37 Q HN 0.875 nan 8.270 nan 0.000 0.456 38 A N 3.434 126.305 122.820 0.085 0.000 2.584 38 A HA -0.075 4.245 4.320 0.000 0.000 0.239 38 A C 0.651 178.281 177.584 0.076 0.000 1.043 38 A CA 0.282 52.362 52.037 0.071 0.000 0.756 38 A CB -0.081 18.956 19.000 0.061 0.000 0.963 38 A HN 1.042 nan 8.150 nan 0.000 0.511 39 N N 0.083 118.841 118.700 0.097 0.000 2.900 39 N HA -0.189 4.551 4.740 0.000 0.000 0.240 39 N C 0.755 176.334 175.510 0.115 0.000 0.953 39 N CA 1.825 54.935 53.050 0.100 0.000 0.950 39 N CB -0.410 38.101 38.487 0.041 0.000 1.102 39 N HN 0.842 nan 8.380 nan 0.000 0.593 40 Q N -0.189 119.682 119.800 0.118 0.000 2.546 40 Q HA 0.292 4.632 4.340 0.000 0.000 0.203 40 Q C 0.434 176.502 176.000 0.113 0.000 0.740 40 Q CA 0.518 56.386 55.803 0.108 0.000 0.879 40 Q CB 1.023 29.811 28.738 0.084 0.000 1.265 40 Q HN 0.261 nan 8.270 nan 0.000 0.585 41 K N 0.145 120.606 120.400 0.101 0.000 2.502 41 K HA 0.614 4.934 4.320 0.000 0.000 0.257 41 K C -1.733 174.918 176.600 0.085 0.000 0.938 41 K CA -0.458 55.885 56.287 0.094 0.000 0.819 41 K CB 2.237 34.787 32.500 0.083 0.000 1.333 41 K HN 0.112 nan 8.250 nan 0.000 0.434 42 I N 2.990 123.606 120.570 0.076 0.000 2.656 42 I HA 0.395 4.565 4.170 0.000 0.000 0.292 42 I C -1.671 174.451 176.117 0.008 0.000 1.144 42 I CA -0.876 60.456 61.300 0.052 0.000 1.038 42 I CB 2.077 40.113 38.000 0.059 0.000 1.244 42 I HN 0.309 nan 8.210 nan 0.000 0.420 43 V N 6.911 126.797 119.914 -0.047 0.000 2.487 43 V HA 0.944 5.064 4.120 0.000 0.000 0.298 43 V C -0.076 175.966 176.094 -0.085 0.000 1.028 43 V CA -0.215 61.984 62.300 -0.169 0.000 0.860 43 V CB 1.142 32.788 31.823 -0.296 0.000 0.991 43 V HN 0.873 nan 8.190 nan 0.000 0.427 44 A N 4.376 127.180 122.820 -0.026 0.000 2.583 44 A HA 1.053 5.373 4.320 0.000 0.000 0.289 44 A C -1.600 176.056 177.584 0.121 0.000 1.151 44 A CA -0.619 51.435 52.037 0.028 0.000 0.695 44 A CB 2.191 21.198 19.000 0.011 0.000 1.290 44 A HN 1.457 nan 8.150 nan 0.000 0.419 45 Y N -1.192 119.073 120.300 -0.058 0.000 2.609 45 Y HA 0.795 5.345 4.550 0.000 0.000 0.336 45 Y C -0.980 174.852 175.900 -0.113 0.000 1.129 45 Y CA -0.970 57.007 58.100 -0.205 0.000 1.040 45 Y CB 1.492 39.831 38.460 -0.202 0.000 1.310 45 Y HN 0.714 nan 8.280 nan 0.000 0.460 46 K N 2.515 122.857 120.400 -0.097 0.000 2.345 46 K HA 0.412 4.732 4.320 0.000 0.000 0.255 46 K C -1.389 175.218 176.600 0.012 0.000 0.934 46 K CA -0.829 55.431 56.287 -0.045 0.000 0.801 46 K CB 1.150 33.660 32.500 0.018 0.000 1.137 46 K HN 0.873 nan 8.250 nan 0.000 0.424 47 N N 3.382 122.123 118.700 0.069 0.000 2.513 47 N HA 0.164 4.904 4.740 0.000 0.000 0.268 47 N C -0.431 175.050 175.510 -0.049 0.000 1.180 47 N CA -0.048 53.033 53.050 0.052 0.000 0.948 47 N CB 0.508 39.056 38.487 0.101 0.000 1.083 47 N HN 0.424 nan 8.380 nan 0.000 0.455 48 I N 0.995 121.522 120.570 -0.073 0.000 2.336 48 I HA 0.302 4.472 4.170 0.000 0.000 0.292 48 I C 0.851 176.999 176.117 0.053 0.000 0.991 48 I CA -0.299 60.961 61.300 -0.066 0.000 1.227 48 I CB 0.782 38.706 38.000 -0.126 0.000 1.366 48 I HN 0.296 nan 8.210 nan 0.000 0.466 49 T N 4.283 118.929 114.554 0.153 0.000 2.896 49 T HA 0.362 4.712 4.350 0.000 0.000 0.297 49 T C 0.542 175.346 174.700 0.173 0.000 1.108 49 T CA -0.407 61.776 62.100 0.138 0.000 1.004 49 T CB 1.077 70.022 68.868 0.128 0.000 1.159 49 T HN 0.360 nan 8.240 nan 0.000 0.499 50 F N 3.175 123.093 119.950 -0.052 0.000 2.216 50 F HA 0.126 4.655 4.527 0.003 0.000 0.300 50 F C 1.620 177.501 175.800 0.136 0.000 1.085 50 F CA 1.191 59.128 58.000 -0.105 0.000 1.326 50 F CB -0.047 38.883 39.000 -0.117 0.000 1.027 50 F HN 0.581 nan 8.300 nan 0.000 0.497 51 N N 1.876 120.675 118.700 0.165 0.000 2.715 51 N HA -0.025 4.715 4.740 0.000 0.000 0.254 51 N C -1.197 174.384 175.510 0.117 0.000 1.306 51 N CA 0.286 53.405 53.050 0.115 0.000 0.956 51 N CB -0.601 37.970 38.487 0.140 0.000 1.296 51 N HN 0.431 nan 8.380 nan 0.000 0.512 52 E N -1.173 119.112 120.200 0.141 0.000 2.266 52 E HA 0.068 4.418 4.350 0.000 0.000 0.268 52 E C -0.159 176.461 176.600 0.034 0.000 0.879 52 E CA -0.657 55.829 56.400 0.143 0.000 0.762 52 E CB 1.533 31.348 29.700 0.192 0.000 1.199 52 E HN 0.084 nan 8.360 nan 0.000 0.422 53 D N 1.528 121.933 120.400 0.008 0.000 2.178 53 D HA -0.144 4.496 4.640 0.000 0.000 0.202 53 D C 1.711 177.934 176.300 -0.128 0.000 0.974 53 D CA 1.228 55.207 54.000 -0.035 0.000 0.841 53 D CB 0.259 41.067 40.800 0.014 0.000 0.953 53 D HN 0.326 nan 8.370 nan 0.000 0.478 54 V N -0.975 118.787 119.914 -0.254 0.000 2.439 54 V HA -0.263 3.857 4.120 0.000 0.000 0.253 54 V C 2.197 178.085 176.094 -0.344 0.000 1.074 54 V CA 1.509 63.575 62.300 -0.391 0.000 1.076 54 V CB -1.434 29.990 31.823 -0.665 0.000 0.664 54 V HN 0.132 nan 8.190 nan 0.000 0.461 55 F N 0.872 120.738 119.950 -0.141 0.000 2.502 55 F HA 0.030 4.558 4.527 0.003 0.000 0.298 55 F C 2.415 178.141 175.800 -0.124 0.000 1.111 55 F CA 0.887 58.797 58.000 -0.150 0.000 1.445 55 F CB -0.492 38.342 39.000 -0.275 0.000 1.081 55 F HN 0.168 nan 8.300 nan 0.000 0.558 56 N N 0.271 118.981 118.700 0.017 0.000 2.348 56 N HA -0.110 4.630 4.740 0.000 0.000 0.185 56 N C 1.962 177.502 175.510 0.049 0.000 1.019 56 N CA 1.386 54.455 53.050 0.031 0.000 0.880 56 N CB -0.323 38.168 38.487 0.006 0.000 0.965 56 N HN 0.381 nan 8.380 nan 0.000 0.437 57 G N -2.362 106.447 108.800 0.016 0.000 2.945 57 G HA2 -0.028 3.932 3.960 0.000 0.000 0.225 57 G HA3 -0.028 3.932 3.960 0.000 0.000 0.225 57 G C 0.101 174.983 174.900 -0.031 0.000 1.046 57 G CA -0.057 45.051 45.100 0.013 0.000 0.842 57 G HN 0.287 nan 8.290 nan 0.000 0.543 58 H N -0.273 118.654 119.070 -0.238 0.000 2.538 58 H HA 0.443 4.998 4.556 -0.002 0.000 0.239 58 H C -1.529 173.574 175.328 -0.375 0.000 1.401 58 H CA -0.479 55.139 56.048 -0.717 0.000 1.499 58 H CB -0.104 29.228 29.762 -0.717 0.000 1.624 58 H HN 0.042 nan 8.280 nan 0.000 0.524 59 F N 2.003 122.028 119.950 0.124 0.000 2.579 59 F HA 0.417 4.943 4.527 -0.001 0.000 0.324 59 F C -1.904 173.951 175.800 0.092 0.000 1.058 59 F CA -2.462 55.549 58.000 0.018 0.000 0.944 59 F CB 1.294 40.242 39.000 -0.086 0.000 1.245 59 F HN 0.257 nan 8.300 nan 0.000 0.477 60 P HA -0.017 nan 4.420 nan 0.000 0.261 60 P C -0.126 177.280 177.300 0.178 0.000 1.183 60 P CA 0.763 63.978 63.100 0.193 0.000 0.761 60 P CB 0.289 32.074 31.700 0.141 0.000 0.785 61 N N 0.156 118.960 118.700 0.174 0.000 2.955 61 N HA -0.221 4.520 4.740 0.000 0.000 0.230 61 N C 0.136 175.725 175.510 0.131 0.000 0.891 61 N CA 1.489 54.615 53.050 0.128 0.000 1.002 61 N CB -1.027 37.507 38.487 0.079 0.000 1.063 61 N HN 0.558 nan 8.380 nan 0.000 0.601 62 K N 0.843 121.358 120.400 0.192 0.000 2.827 62 K HA 0.232 4.552 4.320 0.000 0.000 0.186 62 K C -2.839 173.923 176.600 0.270 0.000 1.093 62 K CA -1.312 55.094 56.287 0.199 0.000 0.993 62 K CB 1.355 33.962 32.500 0.178 0.000 1.199 62 K HN -0.166 nan 8.250 nan 0.000 0.598 63 P HA 0.078 nan 4.420 nan 0.000 0.265 63 P C -0.720 176.751 177.300 0.285 0.000 1.222 63 P CA 0.219 63.450 63.100 0.217 0.000 0.767 63 P CB 0.438 32.050 31.700 -0.147 0.000 0.801 64 I N 4.617 125.501 120.570 0.524 0.000 2.497 64 I HA 0.221 4.391 4.170 0.000 0.000 0.284 64 I C 0.139 176.589 176.117 0.554 0.000 1.060 64 I CA -1.070 60.524 61.300 0.490 0.000 1.071 64 I CB 1.300 39.527 38.000 0.378 0.000 1.216 64 I HN 0.136 nan 8.210 nan 0.000 0.442 65 F N 9.178 129.364 119.950 0.394 0.000 2.590 65 F HA 0.187 4.716 4.527 0.003 0.000 0.389 65 F C -1.887 173.805 175.800 -0.181 0.000 1.049 65 F CA -1.458 56.566 58.000 0.040 0.000 1.199 65 F CB 0.273 39.351 39.000 0.130 0.000 1.058 65 F HN 0.242 nan 8.300 nan 0.000 0.556 66 P HA 0.084 nan 4.420 nan 0.000 0.268 66 P C 0.661 177.607 177.300 -0.590 0.000 1.204 66 P CA 0.354 62.888 63.100 -0.943 0.000 0.768 66 P CB 0.852 31.861 31.700 -1.152 0.000 0.842 67 G N 2.561 111.034 108.800 -0.545 0.000 2.469 67 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 67 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 67 G C 1.333 176.113 174.900 -0.199 0.000 1.150 67 G CA 1.144 45.817 45.100 -0.711 0.000 0.763 67 G HN 0.498 nan 8.290 nan 0.000 0.561 68 V N -0.987 118.802 119.914 -0.208 0.000 2.594 68 V HA -0.002 4.119 4.120 0.000 0.000 0.253 68 V C 2.535 178.586 176.094 -0.072 0.000 1.069 68 V CA 1.550 63.809 62.300 -0.068 0.000 1.082 68 V CB -0.441 31.308 31.823 -0.123 0.000 0.680 68 V HN 0.342 nan 8.190 nan 0.000 0.469 69 L N -0.794 120.306 121.223 -0.205 0.000 2.375 69 L HA 0.174 4.514 4.340 0.000 0.000 0.215 69 L C 2.488 179.447 176.870 0.148 0.000 1.108 69 L CA 0.752 55.491 54.840 -0.168 0.000 0.830 69 L CB -0.279 41.429 42.059 -0.584 0.000 0.959 69 L HN 0.255 nan 8.230 nan 0.000 0.457 70 I N -0.683 120.037 120.570 0.251 0.000 2.202 70 I HA -0.232 3.938 4.170 0.000 0.000 0.242 70 I C 2.448 178.766 176.117 0.334 0.000 1.091 70 I CA 1.006 62.580 61.300 0.457 0.000 1.368 70 I CB -0.303 37.990 38.000 0.487 0.000 1.058 70 I HN -0.001 nan 8.210 nan 0.000 0.410 71 V N 0.855 120.937 119.914 0.280 0.000 2.332 71 V HA -0.289 3.831 4.120 0.000 0.000 0.248 71 V C 2.544 178.761 176.094 0.206 0.000 1.055 71 V CA 2.183 64.617 62.300 0.224 0.000 1.038 71 V CB -0.694 31.248 31.823 0.199 0.000 0.651 71 V HN 0.423 nan 8.190 nan 0.000 0.450 72 E N 1.161 121.463 120.200 0.170 0.000 2.058 72 E HA -0.164 4.186 4.350 0.000 0.000 0.194 72 E C 2.227 178.786 176.600 -0.067 0.000 0.997 72 E CA 1.869 58.354 56.400 0.142 0.000 0.801 72 E CB -0.937 28.814 29.700 0.085 0.000 0.746 72 E HN 0.467 nan 8.360 nan 0.000 0.450 73 G N 0.025 108.743 108.800 -0.137 0.000 2.422 73 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 73 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 73 G C 1.632 175.895 174.900 -1.062 0.000 1.146 73 G CA 1.038 45.816 45.100 -0.535 0.000 0.769 73 G HN 0.258 nan 8.290 nan 0.000 0.547 74 M N 0.796 119.958 119.600 -0.729 0.000 2.117 74 M HA -0.025 4.455 4.480 0.000 0.000 0.262 74 M C 3.047 179.211 176.300 -0.226 0.000 1.065 74 M CA 1.437 56.502 55.300 -0.390 0.000 1.114 74 M CB -0.232 32.357 32.600 -0.018 0.000 1.361 74 M HN 0.317 nan 8.290 nan 0.000 0.408 75 A N -0.025 122.699 122.820 -0.160 0.000 1.902 75 A HA -0.208 4.112 4.320 0.000 0.000 0.217 75 A C 1.982 179.405 177.584 -0.268 0.000 1.181 75 A CA 1.565 53.470 52.037 -0.219 0.000 0.623 75 A CB -0.694 18.095 19.000 -0.353 0.000 0.818 75 A HN 0.560 nan 8.150 nan 0.000 0.443 76 Q N -0.366 119.241 119.800 -0.321 0.000 2.167 76 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 76 Q C 2.413 178.288 176.000 -0.207 0.000 0.970 76 Q CA 1.553 57.154 55.803 -0.337 0.000 0.855 76 Q CB -0.163 28.290 28.738 -0.475 0.000 0.911 76 Q HN 0.646 nan 8.270 nan 0.000 0.438 77 S N 0.271 115.827 115.700 -0.241 0.000 2.368 77 S HA -0.127 4.344 4.470 0.000 0.000 0.225 77 S C 1.935 176.504 174.600 -0.053 0.000 1.030 77 S CA 1.151 59.272 58.200 -0.132 0.000 0.999 77 S CB -0.526 62.591 63.200 -0.138 0.000 0.844 77 S HN 0.642 nan 8.310 nan 0.000 0.459 78 G N 1.021 109.772 108.800 -0.081 0.000 2.422 78 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 78 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 78 G C 1.387 176.207 174.900 -0.134 0.000 1.146 78 G CA 0.922 45.986 45.100 -0.061 0.000 0.769 78 G HN 0.564 nan 8.290 nan 0.000 0.547 79 G N -0.049 108.671 108.800 -0.133 0.000 2.421 79 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 79 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 79 G C 1.539 176.371 174.900 -0.113 0.000 1.143 79 G CA 0.599 45.609 45.100 -0.149 0.000 0.784 79 G HN 0.344 nan 8.290 nan 0.000 0.541 80 F N 0.774 120.614 119.950 -0.183 0.000 2.146 80 F HA 0.057 4.583 4.527 -0.001 0.000 0.298 80 F C 2.277 177.968 175.800 -0.182 0.000 1.096 80 F CA 1.020 58.919 58.000 -0.168 0.000 1.275 80 F CB -0.126 38.770 39.000 -0.174 0.000 1.008 80 F HN 0.113 nan 8.300 nan 0.000 0.480 81 L N 0.776 122.019 121.223 0.034 0.000 2.017 81 L HA -0.072 4.268 4.340 0.000 0.000 0.208 81 L C 2.419 179.006 176.870 -0.471 0.000 1.073 81 L CA 2.171 56.947 54.840 -0.107 0.000 0.745 81 L CB -1.452 40.573 42.059 -0.058 0.000 0.894 81 L HN 0.133 nan 8.230 nan 0.000 0.432 82 A N -0.872 121.491 122.820 -0.761 0.000 1.865 82 A HA -0.279 4.041 4.320 0.000 0.000 0.217 82 A C 2.325 179.402 177.584 -0.845 0.000 1.191 82 A CA 2.055 53.173 52.037 -1.533 0.000 0.623 82 A CB -1.291 16.818 19.000 -1.486 0.000 0.826 82 A HN 0.573 nan 8.150 nan 0.000 0.444 83 F N 1.685 121.317 119.950 -0.530 0.000 2.113 83 F HA -0.186 4.341 4.527 0.000 0.000 0.297 83 F C 2.798 178.473 175.800 -0.208 0.000 1.103 83 F CA 2.516 60.373 58.000 -0.239 0.000 1.248 83 F CB -0.451 38.408 39.000 -0.234 0.000 0.999 83 F HN 0.343 nan 8.300 nan 0.000 0.475 84 T N -2.811 111.678 114.554 -0.109 0.000 2.915 84 T HA -0.126 4.224 4.350 0.000 0.000 0.269 84 T C 2.045 176.670 174.700 -0.125 0.000 1.071 84 T CA 1.411 63.453 62.100 -0.097 0.000 1.132 84 T CB -0.706 68.056 68.868 -0.177 0.000 0.878 84 T HN 0.237 nan 8.240 nan 0.000 0.479 85 S N 1.076 116.649 115.700 -0.212 0.000 2.387 85 S HA 0.131 4.602 4.470 0.000 0.000 0.226 85 S C 1.819 176.313 174.600 -0.177 0.000 1.026 85 S CA 0.397 58.513 58.200 -0.141 0.000 0.972 85 S CB -0.305 62.832 63.200 -0.105 0.000 0.814 85 S HN 0.218 nan 8.310 nan 0.000 0.477 86 L N 0.035 121.039 121.223 -0.365 0.000 1.993 86 L HA 0.087 4.427 4.340 0.000 0.000 0.206 86 L C 1.665 178.115 176.870 -0.699 0.000 1.074 86 L CA 1.573 56.017 54.840 -0.658 0.000 0.746 86 L CB -1.260 40.062 42.059 -1.229 0.000 0.896 86 L HN 0.506 nan 8.230 nan 0.000 0.435 87 W N -0.710 120.302 121.300 -0.480 0.000 3.008 87 W HA 0.434 5.094 4.660 -0.000 0.000 0.355 87 W C 1.109 177.500 176.519 -0.213 0.000 1.095 87 W CA 0.574 57.681 57.345 -0.396 0.000 1.738 87 W CB -0.308 28.778 29.460 -0.624 0.000 1.091 87 W HN 0.290 nan 8.180 nan 0.000 0.574 88 G N 1.910 110.717 108.800 0.011 0.000 2.645 88 G HA2 -0.341 3.619 3.960 0.000 0.000 0.239 88 G HA3 -0.341 3.619 3.960 0.000 0.000 0.239 88 G C -0.842 174.188 174.900 0.217 0.000 1.331 88 G CA -0.476 44.695 45.100 0.118 0.000 0.890 88 G HN 0.080 nan 8.290 nan 0.000 0.572 89 F N 2.580 122.607 119.950 0.129 0.000 2.541 89 F HA 0.494 5.021 4.527 0.000 0.000 0.347 89 F C 0.320 176.217 175.800 0.162 0.000 1.242 89 F CA 0.001 58.081 58.000 0.133 0.000 1.123 89 F CB 0.372 39.477 39.000 0.176 0.000 1.354 89 F HN 0.336 nan 8.300 nan 0.000 0.621 90 D N 7.682 128.052 120.400 -0.050 0.000 2.378 90 D HA 0.264 4.904 4.640 0.000 0.000 0.265 90 D C -2.036 174.140 176.300 -0.206 0.000 1.229 90 D CA -1.983 51.996 54.000 -0.034 0.000 0.914 90 D CB 1.644 42.507 40.800 0.105 0.000 1.140 90 D HN 0.177 nan 8.370 nan 0.000 0.516 91 P HA -0.117 nan 4.420 nan 0.000 0.218 91 P C 1.164 178.320 177.300 -0.240 0.000 1.148 91 P CA 0.839 63.713 63.100 -0.377 0.000 0.822 91 P CB 0.616 32.159 31.700 -0.262 0.000 0.784 92 E N -0.727 119.384 120.200 -0.149 0.000 2.106 92 E HA -0.078 4.272 4.350 0.000 0.000 0.192 92 E C 2.093 178.603 176.600 -0.149 0.000 0.984 92 E CA 0.860 57.188 56.400 -0.120 0.000 0.806 92 E CB -0.634 29.022 29.700 -0.073 0.000 0.750 92 E HN 0.349 nan 8.360 nan 0.000 0.458 93 I N 0.804 121.281 120.570 -0.156 0.000 2.286 93 I HA -0.182 3.988 4.170 0.000 0.000 0.245 93 I C 2.418 178.400 176.117 -0.225 0.000 1.104 93 I CA 0.823 61.981 61.300 -0.238 0.000 1.397 93 I CB -0.294 37.464 38.000 -0.403 0.000 1.072 93 I HN -0.023 nan 8.210 nan 0.000 0.417 94 A N 2.021 124.682 122.820 -0.264 0.000 1.908 94 A HA -0.256 4.064 4.320 0.000 0.000 0.218 94 A C 2.319 179.666 177.584 -0.395 0.000 1.181 94 A CA 2.078 53.738 52.037 -0.628 0.000 0.627 94 A CB -0.677 17.654 19.000 -1.116 0.000 0.818 94 A HN 0.538 nan 8.150 nan 0.000 0.445 95 K N -0.209 120.017 120.400 -0.290 0.000 2.286 95 K HA -0.161 4.159 4.320 0.000 0.000 0.203 95 K C 1.141 177.635 176.600 -0.176 0.000 1.045 95 K CA 1.879 58.039 56.287 -0.213 0.000 0.935 95 K CB -0.773 31.631 32.500 -0.160 0.000 0.737 95 K HN 0.524 nan 8.250 nan 0.000 0.460 96 T N -1.616 112.834 114.554 -0.173 0.000 3.134 96 T HA 0.231 4.581 4.350 0.000 0.000 0.260 96 T C 0.131 174.754 174.700 -0.128 0.000 1.027 96 T CA -0.752 61.268 62.100 -0.134 0.000 0.913 96 T CB 0.253 69.054 68.868 -0.111 0.000 1.046 96 T HN -0.046 nan 8.240 nan 0.000 0.553 97 K N 2.273 122.579 120.400 -0.157 0.000 2.110 97 K HA 0.637 4.957 4.320 0.000 0.000 0.263 97 K C 0.267 176.777 176.600 -0.150 0.000 0.975 97 K CA -0.730 55.487 56.287 -0.116 0.000 0.895 97 K CB 1.902 34.359 32.500 -0.073 0.000 1.060 97 K HN 0.498 nan 8.250 nan 0.000 0.448 98 I N -2.322 118.165 120.570 -0.139 0.000 3.206 98 I HA 0.613 4.783 4.170 0.000 0.000 0.313 98 I C -0.598 175.383 176.117 -0.226 0.000 1.103 98 I CA -1.417 59.728 61.300 -0.257 0.000 0.985 98 I CB 2.014 39.795 38.000 -0.365 0.000 1.240 98 I HN 0.038 nan 8.210 nan 0.000 0.464 99 V N 1.877 121.595 119.914 -0.327 0.000 2.588 99 V HA 0.458 4.579 4.120 0.000 0.000 0.304 99 V C -1.318 174.591 176.094 -0.307 0.000 1.042 99 V CA -0.478 61.705 62.300 -0.195 0.000 0.877 99 V CB 1.579 33.356 31.823 -0.077 0.000 0.996 99 V HN 0.576 nan 8.190 nan 0.000 0.425 100 Y N 2.612 122.914 120.300 0.004 0.000 2.393 100 Y HA 0.599 5.147 4.550 -0.003 0.000 0.341 100 Y C -0.072 175.855 175.900 0.046 0.000 0.988 100 Y CA -0.705 57.423 58.100 0.047 0.000 1.078 100 Y CB 1.689 40.187 38.460 0.064 0.000 1.203 100 Y HN 0.530 nan 8.280 nan 0.000 0.453 101 F N 3.092 123.164 119.950 0.204 0.000 2.518 101 F HA 0.092 4.619 4.527 -0.001 0.000 0.359 101 F C 1.003 176.885 175.800 0.137 0.000 1.118 101 F CA 0.598 58.683 58.000 0.143 0.000 1.287 101 F CB 0.715 39.776 39.000 0.102 0.000 1.132 101 F HN 0.611 nan 8.300 nan 0.000 0.587 102 M N 0.649 120.468 119.600 0.364 0.000 2.999 102 M HA 0.115 4.595 4.480 0.000 0.000 0.246 102 M C 0.146 176.563 176.300 0.196 0.000 1.478 102 M CA 0.505 55.938 55.300 0.223 0.000 1.243 102 M CB 0.518 33.212 32.600 0.157 0.000 1.213 102 M HN 0.626 nan 8.290 nan 0.000 0.564 103 T N -0.744 113.952 114.554 0.236 0.000 2.883 103 T HA 0.763 5.113 4.350 0.000 0.000 0.301 103 T C -0.827 173.985 174.700 0.187 0.000 1.158 103 T CA -0.784 61.410 62.100 0.156 0.000 1.007 103 T CB 2.352 71.284 68.868 0.106 0.000 1.186 103 T HN 0.108 nan 8.240 nan 0.000 0.499 104 I N 1.299 121.915 120.570 0.077 0.000 2.571 104 I HA 0.500 4.671 4.170 0.000 0.000 0.289 104 I C -1.262 174.871 176.117 0.027 0.000 1.115 104 I CA -0.754 60.577 61.300 0.052 0.000 1.045 104 I CB 2.153 40.110 38.000 -0.071 0.000 1.238 104 I HN 0.704 nan 8.210 nan 0.000 0.424 105 D N 4.912 125.332 120.400 0.034 0.000 2.570 105 D HA 0.286 4.926 4.640 0.000 0.000 0.244 105 D C -0.554 175.744 176.300 -0.003 0.000 1.178 105 D CA -0.705 53.304 54.000 0.014 0.000 0.881 105 D CB 2.148 42.963 40.800 0.024 0.000 1.453 105 D HN 0.279 nan 8.370 nan 0.000 0.447 106 K N -0.202 120.189 120.400 -0.015 0.000 3.035 106 K HA -0.164 4.156 4.320 0.000 0.000 0.262 106 K C -0.240 176.320 176.600 -0.066 0.000 1.024 106 K CA 0.311 56.581 56.287 -0.028 0.000 0.748 106 K CB -1.593 30.901 32.500 -0.011 0.000 1.247 106 K HN 0.349 nan 8.250 nan 0.000 0.482 107 V N -1.185 118.665 119.914 -0.108 0.000 2.509 107 V HA 0.603 4.723 4.120 0.000 0.000 0.284 107 V C 0.112 176.018 176.094 -0.313 0.000 1.047 107 V CA -0.333 61.825 62.300 -0.238 0.000 0.952 107 V CB 1.706 33.347 31.823 -0.304 0.000 0.988 107 V HN 0.306 nan 8.190 nan 0.000 0.469 108 K N 4.984 125.147 120.400 -0.394 0.000 2.482 108 K HA 0.572 4.892 4.320 0.000 0.000 0.251 108 K C -1.748 174.607 176.600 -0.409 0.000 0.936 108 K CA -0.650 55.458 56.287 -0.298 0.000 0.791 108 K CB 1.778 34.212 32.500 -0.111 0.000 1.213 108 K HN 0.706 nan 8.250 nan 0.000 0.428 109 F N 3.528 123.513 119.950 0.058 0.000 2.415 109 F HA 0.450 4.977 4.527 0.000 0.000 0.348 109 F C 1.335 177.174 175.800 0.064 0.000 1.119 109 F CA -0.602 57.440 58.000 0.070 0.000 1.069 109 F CB 1.616 40.663 39.000 0.079 0.000 1.124 109 F HN 0.489 nan 8.300 nan 0.000 0.472 110 R N 2.250 122.885 120.500 0.226 0.000 2.164 110 R HA 0.412 4.752 4.340 0.000 0.000 0.198 110 R C -0.285 176.096 176.300 0.135 0.000 1.028 110 R CA 0.402 56.586 56.100 0.141 0.000 1.083 110 R CB 0.595 30.950 30.300 0.090 0.000 1.026 110 R HN 0.469 nan 8.270 nan 0.000 0.514 111 I N 2.694 123.355 120.570 0.150 0.000 2.533 111 I HA 0.287 4.457 4.170 0.000 0.000 0.290 111 I C -2.410 173.793 176.117 0.144 0.000 1.056 111 I CA -2.645 58.728 61.300 0.123 0.000 1.057 111 I CB 2.421 40.477 38.000 0.093 0.000 1.240 111 I HN -0.119 nan 8.210 nan 0.000 0.423 112 P HA 0.086 nan 4.420 nan 0.000 0.268 112 P C -0.636 176.754 177.300 0.150 0.000 1.204 112 P CA -0.077 63.109 63.100 0.143 0.000 0.768 112 P CB 0.877 32.658 31.700 0.136 0.000 0.842 113 V N 3.718 123.747 119.914 0.191 0.000 2.407 113 V HA 0.437 4.557 4.120 0.000 0.000 0.278 113 V C 0.866 177.107 176.094 0.244 0.000 1.037 113 V CA -0.057 62.362 62.300 0.199 0.000 0.900 113 V CB 1.192 33.156 31.823 0.233 0.000 0.983 113 V HN 0.833 nan 8.190 nan 0.000 0.459 114 T N 3.366 118.013 114.554 0.157 0.000 2.901 114 T HA 0.636 4.986 4.350 0.000 0.000 0.293 114 T C -3.089 171.631 174.700 0.033 0.000 1.084 114 T CA -2.650 59.516 62.100 0.110 0.000 1.008 114 T CB 2.100 71.005 68.868 0.062 0.000 1.170 114 T HN 0.331 nan 8.240 nan 0.000 0.509 115 P HA 0.264 nan 4.420 nan 0.000 0.263 115 P C 1.156 178.441 177.300 -0.025 0.000 1.175 115 P CA 1.612 64.662 63.100 -0.084 0.000 0.761 115 P CB 0.070 31.683 31.700 -0.146 0.000 0.794 116 G N 1.728 110.525 108.800 -0.005 0.000 2.213 116 G HA2 -0.180 3.780 3.960 0.000 0.000 0.236 116 G HA3 -0.180 3.780 3.960 0.000 0.000 0.236 116 G C -0.129 174.761 174.900 -0.016 0.000 0.991 116 G CA -0.320 44.776 45.100 -0.008 0.000 0.629 116 G HN 0.504 nan 8.290 nan 0.000 0.517 117 D N 0.236 120.625 120.400 -0.018 0.000 2.345 117 D HA 0.464 5.104 4.640 0.000 0.000 0.247 117 D C 0.685 176.951 176.300 -0.057 0.000 1.108 117 D CA -0.156 53.824 54.000 -0.033 0.000 0.894 117 D CB 0.873 41.661 40.800 -0.020 0.000 1.203 117 D HN 0.374 nan 8.370 nan 0.000 0.430 118 R N 2.760 123.213 120.500 -0.077 0.000 2.233 118 R HA 0.260 4.601 4.340 0.000 0.000 0.334 118 R C -0.965 175.260 176.300 -0.125 0.000 1.037 118 R CA -0.784 55.252 56.100 -0.106 0.000 0.920 118 R CB 0.060 30.241 30.300 -0.198 0.000 1.137 118 R HN 0.232 nan 8.270 nan 0.000 0.492 119 L N 4.121 125.256 121.223 -0.147 0.000 2.295 119 L HA 0.240 4.580 4.340 0.000 0.000 0.288 119 L C -0.370 176.269 176.870 -0.386 0.000 1.079 119 L CA 0.366 55.059 54.840 -0.244 0.000 0.830 119 L CB 0.962 42.837 42.059 -0.307 0.000 1.200 119 L HN 0.590 nan 8.230 nan 0.000 0.438 120 E N 4.291 124.351 120.200 -0.234 0.000 2.146 120 E HA 0.226 4.576 4.350 0.000 0.000 0.282 120 E C -1.460 175.092 176.600 -0.080 0.000 0.989 120 E CA -0.568 55.745 56.400 -0.145 0.000 0.799 120 E CB 0.598 30.314 29.700 0.027 0.000 1.088 120 E HN 0.578 nan 8.360 nan 0.000 0.397 121 Y N 3.122 123.492 120.300 0.116 0.000 2.326 121 Y HA 0.254 4.804 4.550 0.000 0.000 0.337 121 Y C 0.122 176.043 175.900 0.036 0.000 1.023 121 Y CA -0.785 57.384 58.100 0.115 0.000 1.143 121 Y CB 1.031 39.524 38.460 0.056 0.000 1.183 121 Y HN 0.416 nan 8.280 nan 0.000 0.485 122 H N 5.078 124.264 119.070 0.194 0.000 2.685 122 H HA 0.316 4.872 4.556 -0.000 0.000 0.307 122 H C -1.039 174.360 175.328 0.118 0.000 1.017 122 H CA -0.672 55.452 56.048 0.127 0.000 1.237 122 H CB 1.259 31.074 29.762 0.088 0.000 1.409 122 H HN 0.384 nan 8.280 nan 0.000 0.488 123 L N 2.836 124.167 121.223 0.179 0.000 2.346 123 L HA 0.388 4.728 4.340 0.000 0.000 0.274 123 L C 0.326 177.273 176.870 0.127 0.000 1.007 123 L CA -0.440 54.484 54.840 0.140 0.000 0.818 123 L CB 2.040 44.160 42.059 0.102 0.000 1.284 123 L HN 0.613 nan 8.230 nan 0.000 0.424 124 E N 1.045 121.319 120.200 0.123 0.000 2.238 124 E HA 0.445 4.795 4.350 0.000 0.000 0.267 124 E C -1.028 175.651 176.600 0.130 0.000 0.887 124 E CA -0.809 55.662 56.400 0.118 0.000 0.769 124 E CB 3.000 32.761 29.700 0.102 0.000 1.187 124 E HN 0.214 nan 8.360 nan 0.000 0.416 125 V N 4.638 124.642 119.914 0.150 0.000 2.470 125 V HA 0.005 4.125 4.120 0.000 0.000 0.276 125 V C 1.049 177.215 176.094 0.120 0.000 1.040 125 V CA 0.422 62.829 62.300 0.178 0.000 1.008 125 V CB 0.398 32.354 31.823 0.221 0.000 0.990 125 V HN 0.701 nan 8.190 nan 0.000 0.477 126 L N 3.508 124.791 121.223 0.100 0.000 2.354 126 L HA 0.345 4.685 4.340 0.000 0.000 0.212 126 L C 0.886 177.772 176.870 0.026 0.000 1.091 126 L CA 0.577 55.452 54.840 0.059 0.000 0.828 126 L CB 0.057 42.148 42.059 0.055 0.000 0.973 126 L HN 0.603 nan 8.230 nan 0.000 0.461 127 K N -0.115 120.294 120.400 0.016 0.000 2.622 127 K HA 0.266 4.587 4.320 0.000 0.000 0.263 127 K C -1.735 174.785 176.600 -0.133 0.000 0.947 127 K CA -0.559 55.685 56.287 -0.072 0.000 0.885 127 K CB 1.339 33.793 32.500 -0.076 0.000 1.362 127 K HN 0.183 nan 8.250 nan 0.000 0.413 128 H N 0.855 119.667 119.070 -0.430 0.000 2.894 128 H HA 0.596 5.152 4.556 -0.000 0.000 0.367 128 H C -1.636 173.348 175.328 -0.573 0.000 1.144 128 H CA -0.951 54.630 56.048 -0.779 0.000 1.180 128 H CB 2.148 30.851 29.762 -1.766 0.000 1.758 128 H HN 0.346 nan 8.280 nan 0.000 0.541 129 K N 3.241 123.350 120.400 -0.485 0.000 2.652 129 K HA 0.397 4.718 4.320 0.000 0.000 0.249 129 K C 0.417 176.911 176.600 -0.178 0.000 0.986 129 K CA 0.282 56.372 56.287 -0.329 0.000 0.867 129 K CB 1.305 33.666 32.500 -0.231 0.000 1.201 129 K HN 1.121 nan 8.250 nan 0.000 0.450 130 G N 3.734 112.462 108.800 -0.120 0.000 2.602 130 G HA2 -0.358 3.602 3.960 0.000 0.000 0.310 130 G HA3 -0.358 3.602 3.960 0.000 0.000 0.310 130 G C 0.703 175.669 174.900 0.110 0.000 1.183 130 G CA 0.575 45.664 45.100 -0.019 0.000 0.979 130 G HN 0.523 nan 8.290 nan 0.000 0.545 131 M N 0.620 120.308 119.600 0.146 0.000 2.541 131 M HA 0.344 4.824 4.480 0.000 0.000 0.252 131 M C 1.388 177.918 176.300 0.384 0.000 1.125 131 M CA 0.613 56.080 55.300 0.277 0.000 1.091 131 M CB -0.401 32.325 32.600 0.209 0.000 1.420 131 M HN 0.337 nan 8.290 nan 0.000 0.486 132 I N 0.190 120.885 120.570 0.208 0.000 2.301 132 I HA 0.066 4.236 4.170 0.000 0.000 0.292 132 I C -1.118 175.050 176.117 0.086 0.000 1.046 132 I CA -0.262 61.140 61.300 0.170 0.000 1.282 132 I CB 0.418 38.456 38.000 0.062 0.000 1.409 132 I HN 0.103 nan 8.210 nan 0.000 0.484 133 W N 5.440 126.771 121.300 0.051 0.000 2.471 133 W HA 0.449 5.109 4.660 -0.000 0.000 0.318 133 W C -0.071 176.477 176.519 0.047 0.000 1.034 133 W CA -0.592 56.788 57.345 0.058 0.000 1.224 133 W CB 1.273 30.748 29.460 0.025 0.000 1.335 133 W HN 0.354 nan 8.180 nan 0.000 0.452 134 Q N 3.519 123.429 119.800 0.184 0.000 2.372 134 Q HA 0.570 4.910 4.340 0.000 0.000 0.259 134 Q C -0.939 175.154 176.000 0.155 0.000 0.993 134 Q CA -0.509 55.378 55.803 0.140 0.000 0.854 134 Q CB 1.104 29.887 28.738 0.073 0.000 1.231 134 Q HN 0.448 nan 8.270 nan 0.000 0.462 135 V N 0.792 120.799 119.914 0.155 0.000 2.769 135 V HA 1.060 5.181 4.120 0.000 0.000 0.312 135 V C -0.103 176.058 176.094 0.112 0.000 1.061 135 V CA -0.360 62.026 62.300 0.143 0.000 0.931 135 V CB 1.671 33.581 31.823 0.144 0.000 1.010 135 V HN 0.720 nan 8.190 nan 0.000 0.433 136 G N 0.157 109.018 108.800 0.102 0.000 2.660 136 G HA2 0.944 4.904 3.960 0.000 0.000 0.294 136 G HA3 0.944 4.904 3.960 0.000 0.000 0.294 136 G C -0.355 174.601 174.900 0.094 0.000 1.369 136 G CA -0.142 45.010 45.100 0.087 0.000 0.912 136 G HN 1.741 nan 8.290 nan 0.000 0.479 137 G N -0.932 107.921 108.800 0.089 0.000 2.404 137 G HA2 0.690 4.650 3.960 0.000 0.000 0.253 137 G HA3 0.690 4.650 3.960 0.000 0.000 0.253 137 G C -0.498 174.461 174.900 0.100 0.000 1.253 137 G CA 0.788 45.951 45.100 0.105 0.000 0.917 137 G HN 1.712 nan 8.290 nan 0.000 0.480 138 T N -2.251 112.383 114.554 0.134 0.000 2.901 138 T HA 0.877 5.227 4.350 0.000 0.000 0.293 138 T C -0.321 174.503 174.700 0.208 0.000 1.084 138 T CA 0.205 62.375 62.100 0.116 0.000 1.008 138 T CB 1.802 70.686 68.868 0.027 0.000 1.170 138 T HN 2.120 nan 8.240 nan 0.000 0.509 139 A N 1.180 124.115 122.820 0.192 0.000 2.330 139 A HA 0.762 5.082 4.320 0.000 0.000 0.327 139 A C -0.481 177.172 177.584 0.115 0.000 1.155 139 A CA -0.784 51.379 52.037 0.210 0.000 0.803 139 A CB 1.101 20.260 19.000 0.265 0.000 1.208 139 A HN 0.817 nan 8.150 nan 0.000 0.477 140 Q N 0.515 120.365 119.800 0.083 0.000 2.372 140 Q HA 0.620 4.960 4.340 0.000 0.000 0.273 140 Q C -1.520 174.484 176.000 0.008 0.000 1.078 140 Q CA -0.791 55.033 55.803 0.035 0.000 0.806 140 Q CB 2.915 31.655 28.738 0.003 0.000 1.332 140 Q HN 0.503 nan 8.270 nan 0.000 0.435 141 V N 2.019 121.935 119.914 0.003 0.000 2.483 141 V HA 0.176 4.296 4.120 0.000 0.000 0.297 141 V C -0.349 175.736 176.094 -0.016 0.000 1.027 141 V CA -0.530 61.761 62.300 -0.015 0.000 0.855 141 V CB 1.600 33.421 31.823 -0.003 0.000 0.995 141 V HN 0.935 nan 8.190 nan 0.000 0.424 142 D N 4.255 124.637 120.400 -0.031 0.000 2.697 142 D HA -0.171 4.469 4.640 0.000 0.000 0.238 142 D C 1.302 177.590 176.300 -0.019 0.000 1.152 142 D CA 1.966 55.950 54.000 -0.028 0.000 0.666 142 D CB -1.029 39.758 40.800 -0.022 0.000 1.037 142 D HN 1.554 nan 8.370 nan 0.000 0.423 143 G N -0.261 108.528 108.800 -0.018 0.000 2.196 143 G HA2 -0.389 3.571 3.960 0.000 0.000 0.268 143 G HA3 -0.389 3.571 3.960 0.000 0.000 0.268 143 G C 0.441 175.324 174.900 -0.029 0.000 0.975 143 G CA 0.956 46.043 45.100 -0.022 0.000 0.648 143 G HN 0.628 nan 8.290 nan 0.000 0.538 144 K N -0.367 120.022 120.400 -0.018 0.000 2.156 144 K HA 0.623 4.943 4.320 0.000 0.000 0.254 144 K C 0.189 176.786 176.600 -0.005 0.000 0.950 144 K CA -0.847 55.434 56.287 -0.010 0.000 0.849 144 K CB 2.455 34.958 32.500 0.005 0.000 1.100 144 K HN -0.003 nan 8.250 nan 0.000 0.434 145 V N 4.042 123.954 119.914 -0.003 0.000 2.427 145 V HA -0.008 4.113 4.120 0.000 0.000 0.268 145 V C 1.056 177.179 176.094 0.048 0.000 1.046 145 V CA -0.069 62.238 62.300 0.011 0.000 0.970 145 V CB 0.870 32.691 31.823 -0.003 0.000 1.001 145 V HN 0.762 nan 8.190 nan 0.000 0.476 146 V N 2.442 122.403 119.914 0.079 0.000 3.125 146 V HA 0.693 4.813 4.120 0.000 0.000 0.249 146 V C 0.676 176.877 176.094 0.180 0.000 1.113 146 V CA 0.853 63.229 62.300 0.127 0.000 1.106 146 V CB 0.171 32.077 31.823 0.138 0.000 0.768 146 V HN 0.879 nan 8.190 nan 0.000 0.468 147 A N -0.201 122.707 122.820 0.147 0.000 2.589 147 A HA 0.795 5.115 4.320 0.000 0.000 0.296 147 A C -1.125 176.477 177.584 0.031 0.000 1.062 147 A CA -0.682 51.419 52.037 0.107 0.000 0.686 147 A CB 1.512 20.665 19.000 0.255 0.000 1.282 147 A HN 0.445 nan 8.150 nan 0.000 0.404 148 E N -0.056 120.101 120.200 -0.071 0.000 2.238 148 E HA 0.744 5.094 4.350 0.000 0.000 0.267 148 E C -0.576 175.973 176.600 -0.085 0.000 0.887 148 E CA -0.758 55.615 56.400 -0.046 0.000 0.769 148 E CB 2.446 32.117 29.700 -0.048 0.000 1.187 148 E HN 1.203 nan 8.360 nan 0.000 0.416 149 A N 2.289 125.101 122.820 -0.013 0.000 2.566 149 A HA 0.477 4.798 4.320 0.000 0.000 0.297 149 A C -1.463 176.148 177.584 0.044 0.000 1.059 149 A CA -0.664 51.372 52.037 -0.002 0.000 0.691 149 A CB 1.681 20.699 19.000 0.030 0.000 1.282 149 A HN 0.633 nan 8.150 nan 0.000 0.401 150 E N 1.025 121.252 120.200 0.046 0.000 2.187 150 E HA 0.707 5.057 4.350 0.000 0.000 0.268 150 E C -1.354 175.311 176.600 0.108 0.000 0.896 150 E CA -0.658 55.784 56.400 0.071 0.000 0.766 150 E CB 1.387 31.117 29.700 0.049 0.000 1.142 150 E HN 0.928 nan 8.360 nan 0.000 0.408 151 L N 1.135 122.442 121.223 0.140 0.000 2.518 151 L HA 0.650 4.990 4.340 0.000 0.000 0.257 151 L C -1.527 175.448 176.870 0.175 0.000 0.980 151 L CA -0.916 54.051 54.840 0.212 0.000 0.837 151 L CB 1.873 44.145 42.059 0.355 0.000 1.410 151 L HN 0.338 nan 8.230 nan 0.000 0.410 152 K N 1.572 122.092 120.400 0.200 0.000 2.376 152 K HA 0.918 5.238 4.320 0.000 0.000 0.257 152 K C -1.339 175.346 176.600 0.143 0.000 0.939 152 K CA -0.406 55.976 56.287 0.159 0.000 0.809 152 K CB 1.920 34.502 32.500 0.137 0.000 1.121 152 K HN 1.034 nan 8.250 nan 0.000 0.425 153 A N 4.335 127.214 122.820 0.098 0.000 2.401 153 A HA 0.644 4.964 4.320 0.000 0.000 0.310 153 A C -1.288 176.382 177.584 0.144 0.000 1.075 153 A CA -0.865 51.193 52.037 0.034 0.000 0.746 153 A CB 1.498 20.411 19.000 -0.144 0.000 1.277 153 A HN 0.786 nan 8.150 nan 0.000 0.425 154 M N 2.829 122.526 119.600 0.161 0.000 2.243 154 M HA 0.535 5.015 4.480 0.000 0.000 0.324 154 M C -1.566 174.859 176.300 0.209 0.000 1.031 154 M CA -0.591 54.836 55.300 0.210 0.000 0.949 154 M CB 0.768 33.493 32.600 0.208 0.000 1.615 154 M HN 0.655 nan 8.290 nan 0.000 0.430 155 I N 4.066 124.761 120.570 0.209 0.000 2.395 155 I HA 0.509 4.679 4.170 0.000 0.000 0.289 155 I C -0.112 176.145 176.117 0.234 0.000 1.023 155 I CA -0.268 61.151 61.300 0.198 0.000 1.350 155 I CB 1.378 39.517 38.000 0.232 0.000 1.409 155 I HN 0.787 nan 8.210 nan 0.000 0.507 156 A N 5.065 128.006 122.820 0.202 0.000 2.455 156 A HA 0.513 4.833 4.320 0.000 0.000 0.300 156 A C -0.719 176.939 177.584 0.124 0.000 1.040 156 A CA -0.656 51.505 52.037 0.206 0.000 0.697 156 A CB 1.453 20.645 19.000 0.321 0.000 1.265 156 A HN 0.643 nan 8.150 nan 0.000 0.407 157 E N 1.292 121.552 120.200 0.101 0.000 2.415 157 E HA 0.147 4.497 4.350 0.000 0.000 0.263 157 E C 0.354 176.979 176.600 0.041 0.000 0.995 157 E CA 0.280 56.703 56.400 0.038 0.000 0.915 157 E CB 0.274 29.992 29.700 0.031 0.000 0.951 157 E HN 0.485 nan 8.360 nan 0.000 0.449 158 R N 3.271 123.770 120.500 -0.002 0.000 2.522 158 R HA 0.064 4.405 4.340 0.000 0.000 0.284 158 R C 0.033 176.339 176.300 0.010 0.000 1.032 158 R CA 0.409 56.509 56.100 -0.000 0.000 1.049 158 R CB 0.260 30.535 30.300 -0.042 0.000 0.956 158 R HN 0.770 nan 8.270 nan 0.000 0.422 159 E N 0.000 120.217 120.200 0.029 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.413 56.400 0.021 0.000 0.976 159 E CB 0.000 29.716 29.700 0.027 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440