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 1rho_1_A DATA FIRST_RESID 59 DATA SEQUENCE VAVSADPNVP NVVVTGLTLV CSSAPGPLEL DLTGDLESFK KQSFVLKEGV DATA SEQUENCE EYRIKISFRV NREIVSGXKY IEHTYRKGVK IDKTDYXVGS YGPRAEEYEF DATA SEQUENCE LTPVEEAPKG XLARGSYSIK SRFTDDDKTD HLSWEWNLTI KKDWK 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 59 V HA 0.000 nan 4.120 nan 0.000 0.244 59 V C 0.000 176.098 176.094 0.007 0.000 1.182 59 V CA 0.000 62.304 62.300 0.007 0.000 1.235 59 V CB 0.000 31.827 31.823 0.007 0.000 1.184 60 A N 1.724 124.548 122.820 0.007 0.000 2.277 60 A HA 0.805 5.127 4.320 0.003 0.000 0.318 60 A C -0.251 177.337 177.584 0.007 0.000 1.339 60 A CA -0.405 51.636 52.037 0.007 0.000 0.875 60 A CB 0.974 19.978 19.000 0.006 0.000 1.158 60 A HN 0.910 nan 8.150 nan 0.000 0.514 61 V N 3.069 122.988 119.914 0.008 0.000 2.508 61 V HA 0.074 4.196 4.120 0.003 0.000 0.281 61 V C 1.288 177.386 176.094 0.007 0.000 1.041 61 V CA 0.353 62.658 62.300 0.008 0.000 1.016 61 V CB 0.894 32.722 31.823 0.009 0.000 0.984 61 V HN 0.924 nan 8.190 nan 0.000 0.478 62 S N 2.761 118.464 115.700 0.006 0.000 2.453 62 S HA 0.253 4.725 4.470 0.003 0.000 0.231 62 S C 0.725 175.329 174.600 0.006 0.000 1.005 62 S CA 0.872 59.075 58.200 0.006 0.000 0.949 62 S CB 0.114 63.317 63.200 0.005 0.000 0.774 62 S HN 1.025 nan 8.310 nan 0.000 0.510 63 A N 1.120 123.944 122.820 0.007 0.000 2.486 63 A HA 0.589 4.911 4.320 0.003 0.000 0.300 63 A C -1.774 175.815 177.584 0.009 0.000 1.048 63 A CA -0.912 51.130 52.037 0.007 0.000 0.696 63 A CB 1.035 20.039 19.000 0.006 0.000 1.278 63 A HN 0.048 nan 8.150 nan 0.000 0.405 64 D N 2.606 123.012 120.400 0.010 0.000 2.304 64 D HA 0.388 5.030 4.640 0.003 0.000 0.250 64 D C -1.537 174.770 176.300 0.013 0.000 1.107 64 D CA -1.191 52.817 54.000 0.013 0.000 0.885 64 D CB 1.128 41.936 40.800 0.014 0.000 1.192 64 D HN 0.209 nan 8.370 nan 0.000 0.436 65 P HA -0.051 nan 4.420 nan 0.000 0.218 65 P C -0.199 177.111 177.300 0.015 0.000 1.149 65 P CA 0.376 63.484 63.100 0.014 0.000 0.817 65 P CB 0.226 31.935 31.700 0.016 0.000 0.785 66 N N -2.060 116.651 118.700 0.019 0.000 2.741 66 N HA -0.108 4.634 4.740 0.003 0.000 0.250 66 N C -0.383 175.142 175.510 0.025 0.000 1.115 66 N CA 1.029 54.091 53.050 0.021 0.000 0.724 66 N CB -1.982 36.515 38.487 0.017 0.000 1.090 66 N HN 0.186 nan 8.380 nan 0.000 0.558 67 V N -1.375 118.555 119.914 0.027 0.000 2.364 67 V HA 0.588 4.710 4.120 0.003 0.000 0.272 67 V C -1.722 174.399 176.094 0.046 0.000 1.036 67 V CA -1.804 60.515 62.300 0.031 0.000 0.880 67 V CB 1.136 32.974 31.823 0.025 0.000 0.991 67 V HN -0.142 nan 8.190 nan 0.000 0.460 68 P HA 0.158 nan 4.420 nan 0.000 0.269 68 P C 0.975 178.331 177.300 0.093 0.000 1.215 68 P CA -0.084 63.065 63.100 0.081 0.000 0.780 68 P CB 0.481 32.239 31.700 0.096 0.000 0.898 69 N N 0.605 119.373 118.700 0.114 0.000 2.166 69 N HA -0.076 4.666 4.740 0.003 0.000 0.186 69 N C -0.407 175.180 175.510 0.128 0.000 1.019 69 N CA 0.767 53.887 53.050 0.117 0.000 0.856 69 N CB 0.184 38.749 38.487 0.129 0.000 0.993 69 N HN 0.088 nan 8.380 nan 0.000 0.426 70 V N 2.030 122.037 119.914 0.154 0.000 2.409 70 V HA 0.345 4.467 4.120 0.003 0.000 0.291 70 V C -0.531 175.637 176.094 0.124 0.000 1.020 70 V CA -0.645 61.726 62.300 0.117 0.000 0.848 70 V CB 1.730 33.507 31.823 -0.076 0.000 0.990 70 V HN -0.130 nan 8.190 nan 0.000 0.430 71 V N 5.843 125.807 119.914 0.082 0.000 2.326 71 V HA 0.325 4.447 4.120 0.003 0.000 0.281 71 V C -0.042 176.044 176.094 -0.013 0.000 1.015 71 V CA -0.640 61.684 62.300 0.039 0.000 0.823 71 V CB 1.770 33.605 31.823 0.020 0.000 1.009 71 V HN 0.619 nan 8.190 nan 0.000 0.436 72 V N 4.983 124.854 119.914 -0.072 0.000 2.427 72 V HA 0.147 4.269 4.120 0.003 0.000 0.268 72 V C 1.520 177.495 176.094 -0.197 0.000 1.046 72 V CA 0.716 62.890 62.300 -0.210 0.000 0.970 72 V CB 0.981 32.623 31.823 -0.300 0.000 1.001 72 V HN 1.044 nan 8.190 nan 0.000 0.476 73 T N 1.170 115.615 114.554 -0.181 0.000 3.040 73 T HA 0.408 4.760 4.350 0.003 0.000 0.252 73 T C 0.748 175.326 174.700 -0.204 0.000 1.064 73 T CA 0.527 62.530 62.100 -0.163 0.000 1.110 73 T CB 0.533 69.328 68.868 -0.121 0.000 0.921 73 T HN 0.992 nan 8.240 nan 0.000 0.480 74 G N 0.394 109.044 108.800 -0.251 0.000 2.547 74 G HA2 0.543 4.505 3.960 0.003 0.000 0.291 74 G HA3 0.543 4.505 3.960 0.003 0.000 0.291 74 G C -2.387 172.354 174.900 -0.266 0.000 1.471 74 G CA -0.951 43.991 45.100 -0.264 0.000 0.798 74 G HN 0.473 nan 8.290 nan 0.000 0.504 75 L N 0.475 121.541 121.223 -0.263 0.000 2.365 75 L HA 0.915 5.257 4.340 0.003 0.000 0.273 75 L C -0.591 176.164 176.870 -0.191 0.000 1.000 75 L CA -0.366 54.359 54.840 -0.192 0.000 0.819 75 L CB 2.365 44.325 42.059 -0.164 0.000 1.284 75 L HN 0.639 nan 8.230 nan 0.000 0.418 76 T N 4.794 119.244 114.554 -0.173 0.000 2.971 76 T HA 0.457 4.809 4.350 0.003 0.000 0.304 76 T C -1.059 173.538 174.700 -0.172 0.000 1.038 76 T CA -0.500 61.482 62.100 -0.197 0.000 1.007 76 T CB 1.612 70.385 68.868 -0.157 0.000 1.055 76 T HN 0.244 nan 8.240 nan 0.000 0.451 77 L N 3.195 124.270 121.223 -0.247 0.000 2.255 77 L HA 0.400 4.742 4.340 0.003 0.000 0.289 77 L C -0.100 176.720 176.870 -0.083 0.000 1.046 77 L CA -0.476 54.296 54.840 -0.114 0.000 0.816 77 L CB 1.007 42.913 42.059 -0.255 0.000 1.197 77 L HN 0.542 nan 8.230 nan 0.000 0.427 78 V N 3.314 123.232 119.914 0.006 0.000 2.370 78 V HA 0.175 4.297 4.120 0.003 0.000 0.257 78 V C 0.179 176.306 176.094 0.055 0.000 1.064 78 V CA -0.311 61.984 62.300 -0.010 0.000 0.975 78 V CB 0.723 32.532 31.823 -0.023 0.000 1.067 78 V HN 0.875 nan 8.190 nan 0.000 0.485 79 C N 4.729 124.039 119.300 0.017 0.000 2.478 79 C HA 0.393 4.855 4.460 0.003 0.000 0.334 79 C C 1.724 176.706 174.990 -0.014 0.000 1.106 79 C CA -0.180 58.876 59.018 0.063 0.000 1.363 79 C CB 0.702 28.518 27.740 0.127 0.000 1.941 79 C HN 0.937 nan 8.230 nan 0.000 0.436 80 S N 2.727 118.430 115.700 0.004 0.000 2.402 80 S HA -0.160 4.312 4.470 0.003 0.000 0.233 80 S C 1.832 176.389 174.600 -0.072 0.000 1.030 80 S CA 2.020 60.202 58.200 -0.031 0.000 1.003 80 S CB -0.083 63.117 63.200 0.000 0.000 0.813 80 S HN 0.914 nan 8.310 nan 0.000 0.477 81 S N 1.941 117.622 115.700 -0.032 0.000 2.414 81 S HA 0.295 4.767 4.470 0.003 0.000 0.227 81 S C 1.094 175.356 174.600 -0.564 0.000 1.022 81 S CA 0.375 58.526 58.200 -0.081 0.000 0.958 81 S CB -0.406 62.948 63.200 0.257 0.000 0.797 81 S HN 0.652 nan 8.310 nan 0.000 0.493 82 A N 3.679 126.040 122.820 -0.764 0.000 2.566 82 A HA 0.226 4.548 4.320 0.003 0.000 0.245 82 A C -0.449 176.683 177.584 -0.754 0.000 1.056 82 A CA -0.874 50.413 52.037 -1.250 0.000 0.757 82 A CB -0.032 18.587 19.000 -0.634 0.000 0.979 82 A HN 0.271 nan 8.150 nan 0.000 0.508 83 P HA 0.047 nan 4.420 nan 0.000 0.229 83 P C 0.726 177.879 177.300 -0.245 0.000 1.160 83 P CA 1.559 64.422 63.100 -0.394 0.000 0.777 83 P CB 0.314 31.821 31.700 -0.321 0.000 0.814 84 G N 0.334 108.992 108.800 -0.236 0.000 2.921 84 G HA2 0.530 4.492 3.960 0.003 0.000 0.291 84 G HA3 0.530 4.492 3.960 0.003 0.000 0.291 84 G C -2.974 171.838 174.900 -0.147 0.000 1.370 84 G CA -1.074 43.940 45.100 -0.143 0.000 0.847 84 G HN -0.138 nan 8.290 nan 0.000 0.532 85 P HA 0.355 nan 4.420 nan 0.000 0.269 85 P C -1.050 176.147 177.300 -0.172 0.000 1.215 85 P CA -0.151 62.879 63.100 -0.117 0.000 0.780 85 P CB 1.614 33.276 31.700 -0.063 0.000 0.898 86 L N 1.024 122.068 121.223 -0.298 0.000 2.745 86 L HA 0.318 4.660 4.340 0.003 0.000 0.296 86 L C 0.099 176.567 176.870 -0.671 0.000 1.362 86 L CA 0.082 54.491 54.840 -0.719 0.000 0.724 86 L CB -0.099 41.510 42.059 -0.749 0.000 1.069 86 L HN 0.482 nan 8.230 nan 0.000 0.535 87 E N 0.660 120.740 120.200 -0.201 0.000 2.199 87 E HA 0.584 4.936 4.350 0.003 0.000 0.269 87 E C -1.256 175.373 176.600 0.047 0.000 0.899 87 E CA -0.649 55.703 56.400 -0.080 0.000 0.772 87 E CB 1.648 31.290 29.700 -0.096 0.000 1.155 87 E HN 0.179 nan 8.360 nan 0.000 0.408 88 L N 3.749 124.917 121.223 -0.091 0.000 2.280 88 L HA 0.272 4.614 4.340 0.003 0.000 0.287 88 L C -0.397 176.353 176.870 -0.201 0.000 1.023 88 L CA -0.878 53.752 54.840 -0.350 0.000 0.819 88 L CB 1.322 42.975 42.059 -0.677 0.000 1.212 88 L HN 0.550 nan 8.230 nan 0.000 0.420 89 D N 4.030 124.421 120.400 -0.016 0.000 2.352 89 D HA 0.141 4.783 4.640 0.003 0.000 0.245 89 D C 0.722 177.076 176.300 0.089 0.000 1.224 89 D CA 0.002 54.014 54.000 0.020 0.000 0.879 89 D CB 0.977 41.812 40.800 0.057 0.000 1.057 89 D HN 0.405 nan 8.370 nan 0.000 0.491 90 L N 2.932 124.099 121.223 -0.092 0.000 2.599 90 L HA 0.037 4.379 4.340 0.003 0.000 0.230 90 L C 1.935 178.739 176.870 -0.111 0.000 1.141 90 L CA 0.543 55.288 54.840 -0.159 0.000 0.877 90 L CB -0.282 41.484 42.059 -0.488 0.000 1.009 90 L HN 0.468 nan 8.230 nan 0.000 0.447 91 T N -4.167 110.345 114.554 -0.070 0.000 3.060 91 T HA 0.200 4.552 4.350 0.003 0.000 0.249 91 T C 1.020 175.694 174.700 -0.043 0.000 1.079 91 T CA 0.259 62.326 62.100 -0.055 0.000 1.013 91 T CB 0.314 69.152 68.868 -0.049 0.000 0.975 91 T HN 0.227 nan 8.240 nan 0.000 0.518 92 G N 0.685 109.462 108.800 -0.037 0.000 2.782 92 G HA2 0.445 4.407 3.960 0.003 0.000 0.201 92 G HA3 0.445 4.407 3.960 0.003 0.000 0.201 92 G C -1.182 173.638 174.900 -0.133 0.000 1.374 92 G CA -0.632 44.434 45.100 -0.057 0.000 1.039 92 G HN 0.290 nan 8.290 nan 0.000 0.576 93 D N -0.554 119.730 120.400 -0.193 0.000 2.317 93 D HA 0.228 4.870 4.640 0.003 0.000 0.252 93 D C 1.169 177.092 176.300 -0.628 0.000 1.174 93 D CA -0.463 53.368 54.000 -0.282 0.000 0.866 93 D CB 1.107 41.784 40.800 -0.205 0.000 1.127 93 D HN -0.048 nan 8.370 nan 0.000 0.467 94 L N 3.562 124.480 121.223 -0.508 0.000 2.270 94 L HA 0.036 4.378 4.340 0.003 0.000 0.210 94 L C 2.118 178.737 176.870 -0.419 0.000 1.104 94 L CA 1.015 55.498 54.840 -0.595 0.000 0.804 94 L CB -0.649 41.356 42.059 -0.090 0.000 0.937 94 L HN 0.507 nan 8.230 nan 0.000 0.450 95 E N -0.173 119.879 120.200 -0.247 0.000 2.106 95 E HA -0.122 4.230 4.350 0.003 0.000 0.192 95 E C 2.262 178.802 176.600 -0.100 0.000 0.984 95 E CA 1.330 57.665 56.400 -0.109 0.000 0.806 95 E CB -0.120 29.537 29.700 -0.073 0.000 0.750 95 E HN 0.549 nan 8.360 nan 0.000 0.458 96 S N 0.453 116.037 115.700 -0.193 0.000 2.465 96 S HA -0.116 4.356 4.470 0.003 0.000 0.241 96 S C 1.719 176.368 174.600 0.082 0.000 1.000 96 S CA 0.588 58.740 58.200 -0.080 0.000 0.964 96 S CB -0.448 62.691 63.200 -0.102 0.000 0.763 96 S HN 0.070 nan 8.310 nan 0.000 0.512 97 F N 2.175 122.148 119.950 0.039 0.000 2.325 97 F HA 0.199 4.729 4.527 0.004 0.000 0.299 97 F C 2.185 178.012 175.800 0.046 0.000 1.090 97 F CA -0.048 57.977 58.000 0.041 0.000 1.392 97 F CB -0.617 38.450 39.000 0.111 0.000 1.053 97 F HN 0.252 nan 8.300 nan 0.000 0.521 98 K N 0.115 120.643 120.400 0.214 0.000 2.365 98 K HA -0.062 4.260 4.320 0.003 0.000 0.199 98 K C 1.549 178.197 176.600 0.081 0.000 1.045 98 K CA 0.663 57.024 56.287 0.123 0.000 0.962 98 K CB -0.028 32.518 32.500 0.076 0.000 0.759 98 K HN 0.212 nan 8.250 nan 0.000 0.469 99 K N 0.621 121.070 120.400 0.082 0.000 2.374 99 K HA 0.065 4.387 4.320 0.003 0.000 0.196 99 K C 0.452 177.092 176.600 0.066 0.000 1.023 99 K CA 0.282 56.604 56.287 0.058 0.000 1.103 99 K CB 0.564 33.089 32.500 0.043 0.000 0.848 99 K HN 0.188 nan 8.250 nan 0.000 0.528 100 Q N -0.269 119.581 119.800 0.084 0.000 2.962 100 Q HA 0.384 4.726 4.340 0.003 0.000 0.282 100 Q C -0.574 175.450 176.000 0.040 0.000 1.058 100 Q CA -0.873 54.970 55.803 0.067 0.000 0.854 100 Q CB 2.098 30.880 28.738 0.074 0.000 1.441 100 Q HN 0.068 nan 8.270 nan 0.000 0.497 101 S N -0.795 114.915 115.700 0.017 0.000 2.587 101 S HA 0.636 5.108 4.470 0.003 0.000 0.269 101 S C -1.721 172.934 174.600 0.092 0.000 1.154 101 S CA -0.857 57.356 58.200 0.022 0.000 0.824 101 S CB 0.655 63.910 63.200 0.090 0.000 1.118 101 S HN 0.322 nan 8.310 nan 0.000 0.462 102 F N 1.310 121.375 119.950 0.190 0.000 2.415 102 F HA 0.618 5.147 4.527 0.003 0.000 0.348 102 F C 0.045 175.936 175.800 0.153 0.000 1.119 102 F CA -1.510 56.591 58.000 0.167 0.000 1.069 102 F CB 1.735 40.861 39.000 0.210 0.000 1.124 102 F HN 0.500 nan 8.300 nan 0.000 0.472 103 V N 5.607 125.732 119.914 0.353 0.000 2.439 103 V HA 0.427 4.549 4.120 0.003 0.000 0.282 103 V C -0.540 175.683 176.094 0.215 0.000 1.039 103 V CA -0.596 61.844 62.300 0.234 0.000 0.913 103 V CB 1.578 33.529 31.823 0.213 0.000 0.983 103 V HN 0.429 nan 8.190 nan 0.000 0.460 104 L N 4.757 125.971 121.223 -0.014 0.000 2.410 104 L HA 0.499 4.841 4.340 0.003 0.000 0.270 104 L C -0.118 176.388 176.870 -0.606 0.000 0.983 104 L CA -0.338 54.320 54.840 -0.303 0.000 0.822 104 L CB 1.878 43.826 42.059 -0.185 0.000 1.285 104 L HN 0.618 nan 8.230 nan 0.000 0.409 105 K N 3.076 122.678 120.400 -1.330 0.000 2.326 105 K HA 0.203 4.525 4.320 0.003 0.000 0.275 105 K C -0.208 176.108 176.600 -0.473 0.000 1.018 105 K CA -0.359 55.339 56.287 -0.982 0.000 0.962 105 K CB 0.636 32.257 32.500 -1.465 0.000 0.953 105 K HN 0.725 nan 8.250 nan 0.000 0.475 106 E N 2.715 122.752 120.200 -0.271 0.000 2.452 106 E HA 0.049 4.401 4.350 0.003 0.000 0.261 106 E C 0.686 177.237 176.600 -0.083 0.000 0.987 106 E CA 0.271 56.593 56.400 -0.129 0.000 0.926 106 E CB 0.265 29.920 29.700 -0.074 0.000 0.934 106 E HN 0.857 nan 8.360 nan 0.000 0.452 107 G N 1.907 110.692 108.800 -0.025 0.000 2.267 107 G HA2 -0.370 3.592 3.960 0.003 0.000 0.257 107 G HA3 -0.370 3.592 3.960 0.003 0.000 0.257 107 G C 0.443 175.374 174.900 0.051 0.000 0.998 107 G CA 0.132 45.241 45.100 0.014 0.000 0.620 107 G HN 1.260 nan 8.290 nan 0.000 0.529 108 V N -0.440 119.503 119.914 0.049 0.000 2.673 108 V HA 0.558 4.679 4.120 0.003 0.000 0.303 108 V C 0.463 176.693 176.094 0.226 0.000 1.046 108 V CA -0.392 61.989 62.300 0.135 0.000 1.126 108 V CB 1.010 32.947 31.823 0.190 0.000 0.934 108 V HN 0.406 nan 8.190 nan 0.000 0.487 109 E N 4.330 124.649 120.200 0.198 0.000 2.366 109 E HA 0.546 4.898 4.350 0.003 0.000 0.266 109 E C -0.942 175.833 176.600 0.292 0.000 1.051 109 E CA -0.120 56.388 56.400 0.181 0.000 0.884 109 E CB 1.238 30.991 29.700 0.089 0.000 1.006 109 E HN 0.944 nan 8.360 nan 0.000 0.417 110 Y N -1.212 119.121 120.300 0.056 0.000 2.662 110 Y HA 0.520 5.073 4.550 0.005 0.000 0.334 110 Y C -1.291 174.625 175.900 0.026 0.000 1.185 110 Y CA -1.263 56.864 58.100 0.045 0.000 1.074 110 Y CB 0.988 39.491 38.460 0.071 0.000 1.330 110 Y HN 0.304 nan 8.280 nan 0.000 0.458 111 R N 1.812 122.328 120.500 0.027 0.000 2.832 111 R HA 0.761 5.103 4.340 0.003 0.000 0.271 111 R C -1.449 174.879 176.300 0.047 0.000 0.996 111 R CA -1.177 54.868 56.100 -0.092 0.000 0.977 111 R CB 2.444 32.678 30.300 -0.109 0.000 1.168 111 R HN 0.763 nan 8.270 nan 0.000 0.482 112 I N 1.753 122.299 120.570 -0.039 0.000 2.328 112 I HA 0.231 4.403 4.170 0.003 0.000 0.287 112 I C -0.011 176.032 176.117 -0.124 0.000 1.012 112 I CA -0.321 60.991 61.300 0.020 0.000 1.195 112 I CB 1.278 39.372 38.000 0.157 0.000 1.350 112 I HN 0.178 nan 8.210 nan 0.000 0.464 113 K N 7.360 127.698 120.400 -0.105 0.000 2.253 113 K HA 0.409 4.731 4.320 0.003 0.000 0.277 113 K C -0.927 175.617 176.600 -0.092 0.000 1.053 113 K CA -0.597 55.621 56.287 -0.114 0.000 0.892 113 K CB 0.839 33.280 32.500 -0.100 0.000 1.102 113 K HN 0.447 nan 8.250 nan 0.000 0.469 114 I N 3.404 123.958 120.570 -0.027 0.000 2.307 114 I HA 0.118 4.290 4.170 0.003 0.000 0.289 114 I C 0.062 176.233 176.117 0.090 0.000 1.021 114 I CA -0.393 60.885 61.300 -0.037 0.000 1.224 114 I CB 1.037 38.973 38.000 -0.107 0.000 1.376 114 I HN 0.417 nan 8.210 nan 0.000 0.470 115 S N 7.775 123.451 115.700 -0.039 0.000 2.465 115 S HA 0.654 5.126 4.470 0.003 0.000 0.279 115 S C -0.371 174.196 174.600 -0.054 0.000 1.201 115 S CA -0.355 57.801 58.200 -0.074 0.000 1.053 115 S CB 0.211 63.337 63.200 -0.125 0.000 0.953 115 S HN 0.435 nan 8.310 nan 0.000 0.488 116 F N 0.933 120.746 119.950 -0.229 0.000 2.643 116 F HA 0.827 5.355 4.527 0.002 0.000 0.314 116 F C -0.828 174.919 175.800 -0.088 0.000 1.096 116 F CA -1.626 56.220 58.000 -0.257 0.000 0.953 116 F CB 1.271 39.973 39.000 -0.496 0.000 1.345 116 F HN 0.280 nan 8.300 nan 0.000 0.468 117 R N 1.113 121.648 120.500 0.059 0.000 2.480 117 R HA 0.773 5.115 4.340 0.003 0.000 0.306 117 R C -2.072 174.345 176.300 0.196 0.000 0.958 117 R CA -0.739 55.380 56.100 0.031 0.000 0.861 117 R CB 2.100 32.389 30.300 -0.019 0.000 1.171 117 R HN 0.738 nan 8.270 nan 0.000 0.445 118 V N 5.256 125.335 119.914 0.276 0.000 2.334 118 V HA 0.237 4.359 4.120 0.003 0.000 0.281 118 V C 0.217 176.422 176.094 0.184 0.000 1.016 118 V CA -0.413 62.057 62.300 0.283 0.000 0.832 118 V CB 1.351 33.411 31.823 0.396 0.000 0.999 118 V HN 0.912 nan 8.190 nan 0.000 0.439 119 N N 3.219 121.993 118.700 0.123 0.000 2.258 119 N HA 0.079 4.821 4.740 0.003 0.000 0.183 119 N C 1.665 177.220 175.510 0.076 0.000 1.029 119 N CA 0.704 53.801 53.050 0.078 0.000 0.857 119 N CB 0.252 38.773 38.487 0.058 0.000 1.008 119 N HN 0.525 nan 8.380 nan 0.000 0.433 120 R N -0.388 120.161 120.500 0.083 0.000 2.144 120 R HA 0.246 4.587 4.340 0.003 0.000 0.195 120 R C -0.129 176.218 176.300 0.078 0.000 1.077 120 R CA 0.370 56.512 56.100 0.071 0.000 1.120 120 R CB 0.412 30.748 30.300 0.060 0.000 1.060 120 R HN 0.069 nan 8.270 nan 0.000 0.520 121 E N 1.121 121.374 120.200 0.089 0.000 2.222 121 E HA 0.308 4.660 4.350 0.003 0.000 0.267 121 E C -0.353 176.309 176.600 0.103 0.000 0.963 121 E CA -0.687 55.765 56.400 0.087 0.000 0.837 121 E CB 1.860 31.608 29.700 0.080 0.000 1.183 121 E HN 0.066 nan 8.360 nan 0.000 0.403 122 I N 1.357 121.981 120.570 0.090 0.000 2.533 122 I HA 0.017 4.189 4.170 0.003 0.000 0.284 122 I C -0.138 176.032 176.117 0.090 0.000 1.109 122 I CA -0.279 61.077 61.300 0.093 0.000 1.412 122 I CB 0.420 38.460 38.000 0.066 0.000 1.396 122 I HN -0.012 nan 8.210 nan 0.000 0.543 123 V N 5.649 125.625 119.914 0.103 0.000 2.370 123 V HA 0.326 4.448 4.120 0.003 0.000 0.283 123 V C 0.197 176.332 176.094 0.068 0.000 1.023 123 V CA -0.623 61.730 62.300 0.088 0.000 0.857 123 V CB 1.302 33.167 31.823 0.071 0.000 0.985 123 V HN 0.850 nan 8.190 nan 0.000 0.443 124 S N 3.234 118.961 115.700 0.044 0.000 2.578 124 S HA 0.849 5.321 4.470 0.003 0.000 0.283 124 S C 0.527 175.125 174.600 -0.003 0.000 1.195 124 S CA -0.009 58.201 58.200 0.018 0.000 1.050 124 S CB 1.440 64.648 63.200 0.014 0.000 1.012 124 S HN 2.004 nan 8.310 nan 0.000 0.511 128 Y N 5.737 125.931 120.300 -0.176 0.000 2.345 128 Y HA 0.519 5.070 4.550 0.002 0.000 0.331 128 Y C -1.168 174.870 175.900 0.229 0.000 0.959 128 Y CA -0.805 57.339 58.100 0.073 0.000 1.204 128 Y CB 0.696 39.332 38.460 0.294 0.000 1.135 128 Y HN 0.436 nan 8.280 nan 0.000 0.477 129 I N 5.776 126.139 120.570 -0.345 0.000 2.460 129 I HA 0.418 4.590 4.170 0.003 0.000 0.298 129 I C -0.624 175.189 176.117 -0.506 0.000 0.989 129 I CA -0.725 60.369 61.300 -0.343 0.000 1.173 129 I CB 1.805 39.647 38.000 -0.264 0.000 1.338 129 I HN 0.522 nan 8.210 nan 0.000 0.456 130 E N 4.402 124.440 120.200 -0.270 0.000 2.246 130 E HA 0.420 4.771 4.350 0.003 0.000 0.266 130 E C -1.500 175.176 176.600 0.126 0.000 0.880 130 E CA -0.864 55.461 56.400 -0.125 0.000 0.762 130 E CB 2.115 31.842 29.700 0.045 0.000 1.180 130 E HN 0.447 nan 8.360 nan 0.000 0.416 131 H N 1.077 120.107 119.070 -0.067 0.000 2.708 131 H HA 0.313 4.871 4.556 0.003 0.000 0.320 131 H C -0.706 174.631 175.328 0.015 0.000 0.991 131 H CA -0.545 55.471 56.048 -0.052 0.000 1.243 131 H CB 1.352 31.110 29.762 -0.007 0.000 1.446 131 H HN 0.262 nan 8.280 nan 0.000 0.502 132 T N 3.565 118.149 114.554 0.050 0.000 2.875 132 T HA 0.421 4.773 4.350 0.003 0.000 0.284 132 T C -0.442 174.282 174.700 0.040 0.000 0.995 132 T CA -0.429 61.722 62.100 0.084 0.000 1.060 132 T CB 0.691 69.567 68.868 0.013 0.000 0.967 132 T HN 0.276 nan 8.240 nan 0.000 0.476 133 Y N 0.981 121.306 120.300 0.042 0.000 2.446 133 Y HA 0.699 5.252 4.550 0.004 0.000 0.345 133 Y C 0.211 176.123 175.900 0.021 0.000 0.984 133 Y CA -1.363 56.753 58.100 0.026 0.000 1.058 133 Y CB 1.816 40.268 38.460 -0.014 0.000 1.220 133 Y HN 0.470 nan 8.280 nan 0.000 0.455 134 R N 1.893 122.438 120.500 0.075 0.000 2.532 134 R HA 0.443 4.785 4.340 0.003 0.000 0.297 134 R C -0.886 175.375 176.300 -0.065 0.000 0.984 134 R CA -1.066 54.955 56.100 -0.132 0.000 0.884 134 R CB 0.749 30.904 30.300 -0.241 0.000 1.182 134 R HN 0.627 nan 8.270 nan 0.000 0.442 135 K N 3.457 123.805 120.400 -0.086 0.000 3.071 135 K HA -0.273 4.049 4.320 0.003 0.000 0.262 135 K C 0.569 177.170 176.600 0.002 0.000 0.977 135 K CA 1.095 57.353 56.287 -0.047 0.000 0.721 135 K CB -1.433 31.030 32.500 -0.062 0.000 1.293 135 K HN 1.143 nan 8.250 nan 0.000 0.475 136 G N -1.594 107.234 108.800 0.046 0.000 2.299 136 G HA2 -0.339 3.623 3.960 0.003 0.000 0.237 136 G HA3 -0.339 3.623 3.960 0.003 0.000 0.237 136 G C 0.153 175.171 174.900 0.197 0.000 1.027 136 G CA 0.065 45.220 45.100 0.091 0.000 0.619 136 G HN 0.827 nan 8.290 nan 0.000 0.513 137 V N -1.502 118.486 119.914 0.125 0.000 2.547 137 V HA 0.764 4.886 4.120 0.003 0.000 0.299 137 V C 0.522 176.553 176.094 -0.106 0.000 1.040 137 V CA -1.041 61.291 62.300 0.053 0.000 0.913 137 V CB 1.837 33.654 31.823 -0.010 0.000 0.992 137 V HN 0.398 nan 8.190 nan 0.000 0.449 138 K N 2.945 123.105 120.400 -0.400 0.000 2.402 138 K HA 0.278 4.600 4.320 0.003 0.000 0.285 138 K C 0.473 176.865 176.600 -0.346 0.000 1.054 138 K CA -0.007 55.837 56.287 -0.737 0.000 1.001 138 K CB 0.581 32.539 32.500 -0.903 0.000 0.946 138 K HN 0.899 nan 8.250 nan 0.000 0.473 139 I N 0.143 120.566 120.570 -0.245 0.000 4.082 139 I HA 0.336 4.508 4.170 0.003 0.000 0.337 139 I C -0.061 175.985 176.117 -0.119 0.000 1.352 139 I CA -0.068 61.158 61.300 -0.123 0.000 1.097 139 I CB 0.477 38.464 38.000 -0.022 0.000 1.048 139 I HN 0.380 nan 8.210 nan 0.000 0.393 140 D N 1.169 121.466 120.400 -0.171 0.000 2.654 140 D HA 0.376 5.018 4.640 0.003 0.000 0.231 140 D C -1.490 174.678 176.300 -0.220 0.000 1.239 140 D CA -0.477 53.430 54.000 -0.155 0.000 0.790 140 D CB 2.302 43.050 40.800 -0.086 0.000 1.480 140 D HN 0.082 nan 8.370 nan 0.000 0.442 141 K N 1.462 121.725 120.400 -0.228 0.000 2.601 141 K HA 0.455 4.777 4.320 0.003 0.000 0.249 141 K C -1.407 175.111 176.600 -0.137 0.000 0.966 141 K CA -0.605 55.516 56.287 -0.277 0.000 0.827 141 K CB 2.280 34.466 32.500 -0.523 0.000 1.178 141 K HN 0.225 nan 8.250 nan 0.000 0.437 142 T N 1.522 116.030 114.554 -0.077 0.000 2.879 142 T HA 0.306 4.658 4.350 0.003 0.000 0.290 142 T C -1.183 173.326 174.700 -0.318 0.000 0.993 142 T CA -0.908 61.044 62.100 -0.246 0.000 0.975 142 T CB 1.394 70.053 68.868 -0.348 0.000 0.981 142 T HN 0.321 nan 8.240 nan 0.000 0.439 143 D N 1.662 121.868 120.400 -0.323 0.000 2.192 143 D HA 0.588 5.230 4.640 0.003 0.000 0.246 143 D C -0.658 175.483 176.300 -0.264 0.000 1.042 143 D CA -0.114 53.758 54.000 -0.214 0.000 0.847 143 D CB 1.175 41.915 40.800 -0.100 0.000 1.186 143 D HN 0.394 nan 8.370 nan 0.000 0.461 147 G N 0.834 109.622 108.800 -0.019 0.000 2.526 147 G HA2 0.029 3.991 3.960 0.003 0.000 0.250 147 G HA3 0.029 3.991 3.960 0.003 0.000 0.250 147 G C -0.480 174.424 174.900 0.006 0.000 1.289 147 G CA -0.102 44.990 45.100 -0.015 0.000 0.947 147 G HN 0.698 nan 8.290 nan 0.000 0.517 148 S N 0.101 115.729 115.700 -0.121 0.000 2.457 148 S HA 0.676 5.147 4.470 0.003 0.000 0.289 148 S C -1.081 173.385 174.600 -0.224 0.000 1.163 148 S CA -0.141 58.013 58.200 -0.078 0.000 1.078 148 S CB 0.883 64.044 63.200 -0.064 0.000 0.987 148 S HN 0.523 nan 8.310 nan 0.000 0.482 149 Y N 1.022 121.282 120.300 -0.067 0.000 2.350 149 Y HA 0.561 5.112 4.550 0.003 0.000 0.338 149 Y C 0.805 176.699 175.900 -0.011 0.000 0.961 149 Y CA -0.661 57.370 58.100 -0.115 0.000 1.100 149 Y CB 1.573 39.884 38.460 -0.248 0.000 1.179 149 Y HN 0.763 nan 8.280 nan 0.000 0.454 150 G N 3.550 112.449 108.800 0.164 0.000 2.528 150 G HA2 0.499 4.460 3.960 0.003 0.000 0.289 150 G HA3 0.499 4.460 3.960 0.003 0.000 0.289 150 G C -2.716 172.351 174.900 0.279 0.000 1.192 150 G CA -1.758 43.450 45.100 0.179 0.000 0.921 150 G HN 0.332 nan 8.290 nan 0.000 0.512 151 P HA 0.212 nan 4.420 nan 0.000 0.269 151 P C -0.459 176.942 177.300 0.167 0.000 1.215 151 P CA -0.008 63.208 63.100 0.193 0.000 0.780 151 P CB 1.219 32.990 31.700 0.119 0.000 0.898 152 R N 0.103 120.661 120.500 0.096 0.000 2.687 152 R HA 0.425 4.767 4.340 0.003 0.000 0.265 152 R C 0.578 176.831 176.300 -0.078 0.000 1.048 152 R CA -0.478 55.609 56.100 -0.021 0.000 0.884 152 R CB 1.289 31.492 30.300 -0.163 0.000 1.258 152 R HN 0.417 nan 8.270 nan 0.000 0.469 153 A N 1.447 124.214 122.820 -0.089 0.000 1.930 153 A HA -0.004 4.318 4.320 0.003 0.000 0.215 153 A C 0.630 178.126 177.584 -0.147 0.000 1.176 153 A CA 0.915 52.899 52.037 -0.089 0.000 0.632 153 A CB -0.110 18.851 19.000 -0.065 0.000 0.819 153 A HN 0.625 nan 8.150 nan 0.000 0.445 154 E N 0.954 121.031 120.200 -0.205 0.000 2.338 154 E HA 0.147 4.499 4.350 0.003 0.000 0.272 154 E C -0.188 176.149 176.600 -0.439 0.000 1.029 154 E CA -0.333 55.908 56.400 -0.265 0.000 0.872 154 E CB 0.439 29.997 29.700 -0.237 0.000 1.015 154 E HN 0.501 nan 8.360 nan 0.000 0.417 155 E N 2.731 122.716 120.200 -0.360 0.000 2.422 155 E HA -0.028 4.324 4.350 0.003 0.000 0.260 155 E C -1.128 175.128 176.600 -0.574 0.000 1.108 155 E CA 0.025 56.178 56.400 -0.411 0.000 0.943 155 E CB 0.483 30.027 29.700 -0.260 0.000 0.961 155 E HN 0.345 nan 8.360 nan 0.000 0.443 156 Y N 0.988 120.951 120.300 -0.562 0.000 2.420 156 Y HA 0.295 4.847 4.550 0.003 0.000 0.334 156 Y C -0.182 175.358 175.900 -0.600 0.000 1.094 156 Y CA -0.533 57.142 58.100 -0.708 0.000 1.126 156 Y CB 1.797 39.360 38.460 -1.494 0.000 1.217 156 Y HN 0.412 nan 8.280 nan 0.000 0.462 157 E N 2.805 122.948 120.200 -0.095 0.000 2.255 157 E HA 0.184 4.536 4.350 0.003 0.000 0.256 157 E C -1.784 174.924 176.600 0.180 0.000 0.887 157 E CA -0.643 55.758 56.400 0.001 0.000 0.782 157 E CB 1.612 31.295 29.700 -0.028 0.000 1.214 157 E HN 0.399 nan 8.360 nan 0.000 0.417 158 F N 4.584 124.628 119.950 0.156 0.000 2.405 158 F HA 0.405 4.933 4.527 0.002 0.000 0.355 158 F C -1.277 174.573 175.800 0.083 0.000 1.121 158 F CA -0.646 57.480 58.000 0.211 0.000 1.112 158 F CB 0.419 39.614 39.000 0.326 0.000 1.126 158 F HN 0.318 nan 8.300 nan 0.000 0.481 159 L N 6.011 126.832 121.223 -0.670 0.000 2.309 159 L HA 0.442 4.784 4.340 0.003 0.000 0.282 159 L C 0.416 176.634 176.870 -1.086 0.000 1.036 159 L CA -0.803 53.640 54.840 -0.662 0.000 0.806 159 L CB 1.919 43.794 42.059 -0.306 0.000 1.220 159 L HN 0.743 nan 8.230 nan 0.000 0.429 160 T N 0.471 114.541 114.554 -0.807 0.000 2.847 160 T HA 0.467 4.819 4.350 0.003 0.000 0.279 160 T C -2.429 172.109 174.700 -0.270 0.000 0.984 160 T CA -1.761 59.979 62.100 -0.600 0.000 0.988 160 T CB 1.122 69.575 68.868 -0.692 0.000 1.040 160 T HN 0.213 nan 8.240 nan 0.000 0.528 161 P HA 0.207 nan 4.420 nan 0.000 0.271 161 P C -0.499 176.760 177.300 -0.068 0.000 1.233 161 P CA -0.609 62.476 63.100 -0.024 0.000 0.789 161 P CB 0.269 32.011 31.700 0.070 0.000 0.951 162 V N 2.722 122.596 119.914 -0.066 0.000 2.509 162 V HA -0.024 4.098 4.120 0.003 0.000 0.297 162 V C 0.775 176.798 176.094 -0.118 0.000 1.014 162 V CA 0.827 63.068 62.300 -0.097 0.000 1.127 162 V CB -0.664 31.128 31.823 -0.053 0.000 0.925 162 V HN 0.464 nan 8.190 nan 0.000 0.480 163 E N 3.935 123.978 120.200 -0.262 0.000 2.249 163 E HA 0.601 4.953 4.350 0.003 0.000 0.263 163 E C -0.601 175.818 176.600 -0.302 0.000 0.950 163 E CA -0.737 55.470 56.400 -0.320 0.000 0.827 163 E CB 2.309 31.681 29.700 -0.547 0.000 1.220 163 E HN 0.680 nan 8.360 nan 0.000 0.411 164 E N 0.147 120.286 120.200 -0.103 0.000 2.238 164 E HA 0.562 4.914 4.350 0.003 0.000 0.267 164 E C -0.976 175.764 176.600 0.234 0.000 0.887 164 E CA -0.951 55.498 56.400 0.083 0.000 0.769 164 E CB 2.327 32.059 29.700 0.052 0.000 1.187 164 E HN 0.514 nan 8.360 nan 0.000 0.416 165 A N 3.811 126.824 122.820 0.321 0.000 2.425 165 A HA 0.351 4.673 4.320 0.003 0.000 0.249 165 A C -2.082 175.545 177.584 0.070 0.000 1.084 165 A CA -1.075 51.085 52.037 0.205 0.000 0.781 165 A CB -0.216 18.816 19.000 0.054 0.000 1.019 165 A HN 0.318 nan 8.150 nan 0.000 0.490 166 P HA 0.224 nan 4.420 nan 0.000 0.270 166 P C -0.798 176.512 177.300 0.015 0.000 1.223 166 P CA -0.094 63.010 63.100 0.008 0.000 0.785 166 P CB 0.701 32.391 31.700 -0.016 0.000 0.923 167 K N 0.390 120.801 120.400 0.019 0.000 2.422 167 K HA 0.630 4.952 4.320 0.003 0.000 0.251 167 K C -0.463 176.148 176.600 0.018 0.000 0.933 167 K CA -0.290 56.004 56.287 0.011 0.000 0.798 167 K CB 1.456 33.959 32.500 0.005 0.000 1.238 167 K HN 0.884 nan 8.250 nan 0.000 0.428 171 A N -0.760 122.102 122.820 0.070 0.000 2.229 171 A HA 0.350 4.672 4.320 0.003 0.000 0.211 171 A C 1.175 178.875 177.584 0.194 0.000 1.193 171 A CA 0.049 52.172 52.037 0.143 0.000 0.879 171 A CB 0.172 19.231 19.000 0.098 0.000 0.911 171 A HN 0.147 nan 8.150 nan 0.000 0.492 172 R N -0.361 120.198 120.500 0.098 0.000 2.490 172 R HA 0.513 4.855 4.340 0.003 0.000 0.278 172 R C 0.434 176.755 176.300 0.034 0.000 1.069 172 R CA 0.804 56.953 56.100 0.082 0.000 1.080 172 R CB 0.781 31.098 30.300 0.028 0.000 1.030 172 R HN 0.504 nan 8.270 nan 0.000 0.491 173 G N 0.203 109.019 108.800 0.027 0.000 2.346 173 G HA2 -0.108 3.854 3.960 0.003 0.000 0.294 173 G HA3 -0.108 3.854 3.960 0.003 0.000 0.294 173 G C -1.331 173.514 174.900 -0.091 0.000 1.294 173 G CA -0.959 44.096 45.100 -0.076 0.000 0.962 173 G HN 0.442 nan 8.290 nan 0.000 0.508 174 S N -0.071 115.525 115.700 -0.174 0.000 2.499 174 S HA 0.747 5.218 4.470 0.003 0.000 0.279 174 S C -0.933 173.502 174.600 -0.275 0.000 1.219 174 S CA -0.154 57.977 58.200 -0.116 0.000 1.062 174 S CB 0.735 63.898 63.200 -0.061 0.000 0.978 174 S HN 0.454 nan 8.310 nan 0.000 0.489 175 Y N 0.608 120.896 120.300 -0.019 0.000 2.621 175 Y HA 0.606 5.158 4.550 0.004 0.000 0.334 175 Y C 0.426 176.280 175.900 -0.077 0.000 1.074 175 Y CA -0.793 57.284 58.100 -0.038 0.000 1.149 175 Y CB 1.894 40.318 38.460 -0.060 0.000 1.302 175 Y HN 0.493 nan 8.280 nan 0.000 0.501 176 S N 1.531 117.281 115.700 0.082 0.000 2.720 176 S HA 0.493 4.965 4.470 0.003 0.000 0.278 176 S C -1.469 173.075 174.600 -0.094 0.000 1.172 176 S CA -0.487 57.674 58.200 -0.065 0.000 1.019 176 S CB 0.599 63.754 63.200 -0.075 0.000 1.049 176 S HN 0.368 nan 8.310 nan 0.000 0.483 177 I N 3.004 123.340 120.570 -0.390 0.000 2.336 177 I HA 0.367 4.539 4.170 0.003 0.000 0.292 177 I C 0.173 176.106 176.117 -0.307 0.000 0.991 177 I CA -0.167 60.869 61.300 -0.440 0.000 1.227 177 I CB 1.046 38.411 38.000 -1.059 0.000 1.366 177 I HN 0.337 nan 8.210 nan 0.000 0.466 178 K N 4.998 125.328 120.400 -0.117 0.000 2.347 178 K HA 0.480 4.802 4.320 0.003 0.000 0.262 178 K C -0.677 175.792 176.600 -0.218 0.000 1.052 178 K CA -0.338 55.871 56.287 -0.130 0.000 0.946 178 K CB 1.091 33.565 32.500 -0.043 0.000 1.220 178 K HN 0.576 nan 8.250 nan 0.000 0.450 179 S N 2.398 117.865 115.700 -0.389 0.000 2.616 179 S HA 0.466 4.937 4.470 0.003 0.000 0.277 179 S C -0.246 174.037 174.600 -0.529 0.000 1.234 179 S CA -0.792 57.066 58.200 -0.570 0.000 1.028 179 S CB 1.065 63.733 63.200 -0.887 0.000 0.988 179 S HN 0.466 nan 8.310 nan 0.000 0.522 180 R N 1.046 121.357 120.500 -0.315 0.000 2.510 180 R HA 0.343 4.685 4.340 0.003 0.000 0.294 180 R C -1.744 174.676 176.300 0.200 0.000 1.056 180 R CA -0.349 55.724 56.100 -0.044 0.000 0.918 180 R CB 1.271 31.507 30.300 -0.106 0.000 1.187 180 R HN 0.579 nan 8.270 nan 0.000 0.437 181 F N 2.584 122.709 119.950 0.293 0.000 2.361 181 F HA 0.497 5.026 4.527 0.003 0.000 0.364 181 F C -0.007 175.940 175.800 0.245 0.000 1.120 181 F CA 0.187 58.388 58.000 0.335 0.000 1.102 181 F CB 1.350 40.577 39.000 0.378 0.000 1.183 181 F HN 0.429 nan 8.300 nan 0.000 0.476 182 T N 4.095 118.600 114.554 -0.082 0.000 2.693 182 T HA 0.508 4.860 4.350 0.003 0.000 0.278 182 T C -1.281 173.365 174.700 -0.090 0.000 0.994 182 T CA -0.353 61.749 62.100 0.003 0.000 1.033 182 T CB 1.306 70.153 68.868 -0.034 0.000 1.342 182 T HN 0.749 nan 8.240 nan 0.000 0.538 183 D N -0.544 119.842 120.400 -0.024 0.000 3.057 183 D HA 0.284 4.926 4.640 0.003 0.000 0.328 183 D C -0.020 176.264 176.300 -0.027 0.000 1.317 183 D CA -0.338 53.646 54.000 -0.027 0.000 0.973 183 D CB 0.099 40.951 40.800 0.086 0.000 1.424 183 D HN 0.374 nan 8.370 nan 0.000 0.569 184 D N -0.244 120.148 120.400 -0.013 0.000 2.149 184 D HA -0.101 4.541 4.640 0.003 0.000 0.198 184 D C 0.634 176.929 176.300 -0.009 0.000 0.990 184 D CA 1.297 55.290 54.000 -0.012 0.000 0.839 184 D CB -0.097 40.701 40.800 -0.003 0.000 0.948 184 D HN 0.344 nan 8.370 nan 0.000 0.460 185 D N 0.563 120.962 120.400 -0.002 0.000 2.325 185 D HA -0.025 4.617 4.640 0.003 0.000 0.225 185 D C 0.353 176.637 176.300 -0.026 0.000 1.096 185 D CA 0.066 54.062 54.000 -0.008 0.000 0.844 185 D CB 0.267 41.068 40.800 0.002 0.000 0.925 185 D HN 0.002 nan 8.370 nan 0.000 0.513 186 K N 0.157 120.537 120.400 -0.033 0.000 3.071 186 K HA -0.131 4.191 4.320 0.003 0.000 0.265 186 K C -0.313 176.242 176.600 -0.075 0.000 1.060 186 K CA 0.459 56.718 56.287 -0.047 0.000 0.767 186 K CB -3.143 29.337 32.500 -0.035 0.000 1.241 186 K HN 0.182 nan 8.250 nan 0.000 0.486 187 T N 1.166 115.643 114.554 -0.129 0.000 2.884 187 T HA 0.104 4.456 4.350 0.003 0.000 0.298 187 T C 0.374 174.896 174.700 -0.297 0.000 0.998 187 T CA -0.447 61.506 62.100 -0.244 0.000 1.124 187 T CB 1.165 69.769 68.868 -0.440 0.000 0.931 187 T HN 0.105 nan 8.240 nan 0.000 0.531 188 D N 1.033 121.322 120.400 -0.185 0.000 2.522 188 D HA 0.068 4.710 4.640 0.003 0.000 0.218 188 D C 1.195 177.482 176.300 -0.022 0.000 1.149 188 D CA -0.319 53.647 54.000 -0.056 0.000 0.981 188 D CB -0.017 40.786 40.800 0.005 0.000 1.041 188 D HN 0.515 nan 8.370 nan 0.000 0.518 189 H N 2.528 121.708 119.070 0.183 0.000 2.387 189 H HA 0.088 4.646 4.556 0.003 0.000 0.299 189 H C 0.481 175.943 175.328 0.223 0.000 1.090 189 H CA 0.798 56.975 56.048 0.214 0.000 1.332 189 H CB 0.672 30.634 29.762 0.332 0.000 1.386 189 H HN 0.336 nan 8.280 nan 0.000 0.516 190 L N -0.203 121.267 121.223 0.412 0.000 2.700 190 L HA 0.158 4.500 4.340 0.003 0.000 0.255 190 L C -1.159 176.057 176.870 0.576 0.000 0.933 190 L CA -0.146 54.953 54.840 0.432 0.000 0.920 190 L CB 2.252 44.538 42.059 0.378 0.000 1.472 190 L HN -0.103 nan 8.230 nan 0.000 0.426 191 S N 2.257 118.259 115.700 0.503 0.000 2.538 191 S HA 0.819 5.291 4.470 0.003 0.000 0.288 191 S C -1.667 173.269 174.600 0.560 0.000 1.108 191 S CA -0.497 57.938 58.200 0.392 0.000 0.971 191 S CB 1.780 65.091 63.200 0.186 0.000 1.041 191 S HN 0.543 nan 8.310 nan 0.000 0.483 192 W N 1.568 122.998 121.300 0.217 0.000 3.146 192 W HA 0.725 5.386 4.660 0.003 0.000 0.319 192 W C -1.534 175.167 176.519 0.304 0.000 1.258 192 W CA -0.688 56.812 57.345 0.258 0.000 1.189 192 W CB 0.691 30.350 29.460 0.331 0.000 1.412 192 W HN 0.529 nan 8.180 nan 0.000 0.567 193 E N 2.875 123.323 120.200 0.413 0.000 2.176 193 E HA 0.408 4.760 4.350 0.003 0.000 0.267 193 E C -1.042 175.851 176.600 0.489 0.000 0.893 193 E CA -0.800 55.757 56.400 0.261 0.000 0.761 193 E CB 1.374 31.128 29.700 0.090 0.000 1.133 193 E HN 0.570 nan 8.360 nan 0.000 0.409 194 W N 3.262 124.657 121.300 0.158 0.000 3.033 194 W HA 0.536 5.198 4.660 0.002 0.000 0.336 194 W C -1.214 175.336 176.519 0.052 0.000 1.173 194 W CA -0.976 56.431 57.345 0.104 0.000 1.185 194 W CB 0.332 29.838 29.460 0.078 0.000 1.425 194 W HN 0.261 nan 8.180 nan 0.000 0.536 195 N N 1.884 120.680 118.700 0.160 0.000 2.417 195 N HA 0.597 5.339 4.740 0.003 0.000 0.300 195 N C -1.541 174.054 175.510 0.142 0.000 1.102 195 N CA -0.693 52.382 53.050 0.041 0.000 0.886 195 N CB 2.438 40.959 38.487 0.056 0.000 1.203 195 N HN 0.424 nan 8.380 nan 0.000 0.496 196 L N 1.143 122.428 121.223 0.103 0.000 2.406 196 L HA 0.398 4.740 4.340 0.003 0.000 0.270 196 L C -0.804 176.202 176.870 0.227 0.000 0.982 196 L CA -0.212 54.756 54.840 0.213 0.000 0.843 196 L CB 1.417 43.535 42.059 0.100 0.000 1.225 196 L HN 0.435 nan 8.230 nan 0.000 0.412 197 T N 6.210 120.883 114.554 0.197 0.000 2.753 197 T HA 0.522 4.874 4.350 0.003 0.000 0.297 197 T C 0.006 174.778 174.700 0.122 0.000 0.981 197 T CA -0.306 61.889 62.100 0.158 0.000 0.956 197 T CB 0.513 69.447 68.868 0.110 0.000 0.936 197 T HN 0.254 nan 8.240 nan 0.000 0.463 198 I N 4.384 125.042 120.570 0.146 0.000 2.325 198 I HA 0.389 4.561 4.170 0.003 0.000 0.291 198 I C 0.611 176.738 176.117 0.016 0.000 1.019 198 I CA -0.375 60.962 61.300 0.062 0.000 1.302 198 I CB 0.411 38.484 38.000 0.121 0.000 1.401 198 I HN 0.486 nan 8.210 nan 0.000 0.485 199 K N 4.748 125.110 120.400 -0.062 0.000 2.352 199 K HA 0.454 4.776 4.320 0.003 0.000 0.240 199 K C 0.581 177.114 176.600 -0.112 0.000 1.017 199 K CA -0.938 55.308 56.287 -0.068 0.000 0.851 199 K CB 2.351 34.819 32.500 -0.055 0.000 1.261 199 K HN 0.257 nan 8.250 nan 0.000 0.451 200 K N 0.448 120.802 120.400 -0.075 0.000 2.057 200 K HA -0.029 4.293 4.320 0.003 0.000 0.206 200 K C 0.092 176.625 176.600 -0.112 0.000 1.050 200 K CA 1.340 57.584 56.287 -0.073 0.000 0.935 200 K CB 0.196 32.676 32.500 -0.033 0.000 0.715 200 K HN 0.429 nan 8.250 nan 0.000 0.439 201 D N -2.917 117.422 120.400 -0.101 0.000 2.552 201 D HA 0.066 4.708 4.640 0.003 0.000 0.239 201 D C 0.080 176.338 176.300 -0.070 0.000 1.139 201 D CA -0.576 53.365 54.000 -0.097 0.000 0.914 201 D CB 0.934 41.746 40.800 0.020 0.000 1.461 201 D HN -0.023 nan 8.370 nan 0.000 0.462 202 W N 1.174 122.488 121.300 0.023 0.000 2.358 202 W HA -0.064 4.598 4.660 0.002 0.000 0.303 202 W C 1.413 177.947 176.519 0.025 0.000 1.208 202 W CA 0.704 58.062 57.345 0.022 0.000 1.274 202 W CB 0.004 29.472 29.460 0.014 0.000 1.138 202 W HN 0.407 nan 8.180 nan 0.000 0.515 203 K N 0.000 120.549 120.400 0.249 0.000 2.780 203 K HA 0.000 4.322 4.320 0.003 0.000 0.191 203 K CA 0.000 56.376 56.287 0.148 0.000 0.838 203 K CB 0.000 32.560 32.500 0.100 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543