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 1ome_1_B DATA FIRST_RESID 32 DATA SEQUENCE ELNDLEKKYN AHIGVYALDT KSGKEVXKFN SDKRFAYAST SKAINSAILL DATA SEQUENCE EQVXXPYNKL NKKVHINKDD IVAYSPILEK YVGKDITLKA LIEASMTYSD DATA SEQUENCE NTANNKIIKE IGGIKKVKQR LKELGDKVTN PXXXXXXXXX XXXXXXXDTS DATA SEQUENCE TPAAFGKTLN KLIANGKLSK ENKKFLLDLM LNNKSGDTLI KDGVPKDYKV DATA SEQUENCE ADKSGQAITY ASRNDVAFVY PKGQSEPIVL VIFTNKDNKS DKPNDKLISE DATA SEQUENCE TAKSVMKEF 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.509 176.600 -0.152 0.000 1.382 32 E CA 0.000 56.331 56.400 -0.114 0.000 0.976 32 E CB 0.000 29.615 29.700 -0.141 0.000 0.812 33 L N 0.292 121.332 121.223 -0.304 0.000 2.141 33 L HA 0.181 4.521 4.340 -0.000 0.000 0.209 33 L C 1.798 178.486 176.870 -0.303 0.000 1.094 33 L CA 2.071 56.646 54.840 -0.442 0.000 0.763 33 L CB -1.210 40.253 42.059 -0.993 0.000 0.908 33 L HN 0.632 nan 8.230 nan 0.000 0.437 34 N N -1.192 117.372 118.700 -0.228 0.000 2.446 34 N HA -0.156 4.583 4.740 -0.000 0.000 0.179 34 N C 1.437 176.990 175.510 0.071 0.000 1.054 34 N CA 0.297 53.405 53.050 0.095 0.000 0.905 34 N CB 0.170 38.728 38.487 0.119 0.000 0.973 34 N HN 0.199 nan 8.380 nan 0.000 0.448 35 D N -0.189 120.216 120.400 0.007 0.000 2.289 35 D HA 0.011 4.651 4.640 -0.000 0.000 0.207 35 D C 1.658 177.981 176.300 0.040 0.000 0.966 35 D CA 0.542 54.548 54.000 0.011 0.000 0.868 35 D CB 0.153 40.942 40.800 -0.019 0.000 0.943 35 D HN 0.262 nan 8.370 nan 0.000 0.514 36 L N 0.259 121.529 121.223 0.078 0.000 2.209 36 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 36 L C 2.282 179.294 176.870 0.237 0.000 1.094 36 L CA 0.486 55.438 54.840 0.186 0.000 0.790 36 L CB -0.115 42.046 42.059 0.169 0.000 0.932 36 L HN -0.041 nan 8.230 nan 0.000 0.447 37 E N 0.566 120.883 120.200 0.195 0.000 2.023 37 E HA -0.282 4.067 4.350 -0.000 0.000 0.196 37 E C 1.970 178.627 176.600 0.095 0.000 1.003 37 E CA 1.190 57.687 56.400 0.161 0.000 0.809 37 E CB -0.357 29.445 29.700 0.171 0.000 0.755 37 E HN 0.318 nan 8.360 nan 0.000 0.449 38 K N 1.714 122.156 120.400 0.070 0.000 2.009 38 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 38 K C 2.167 178.760 176.600 -0.011 0.000 1.049 38 K CA 1.774 58.075 56.287 0.023 0.000 0.929 38 K CB -0.241 32.266 32.500 0.011 0.000 0.714 38 K HN 0.004 nan 8.250 nan 0.000 0.440 39 K N -0.775 119.606 120.400 -0.033 0.000 2.074 39 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 39 K C 1.757 178.177 176.600 -0.299 0.000 1.048 39 K CA 1.887 58.059 56.287 -0.192 0.000 0.926 39 K CB -0.159 32.173 32.500 -0.279 0.000 0.713 39 K HN 0.213 nan 8.250 nan 0.000 0.444 40 Y N -0.519 119.777 120.300 -0.006 0.000 2.507 40 Y HA 0.196 4.746 4.550 -0.000 0.000 0.263 40 Y C 0.269 176.153 175.900 -0.027 0.000 1.093 40 Y CA -0.117 57.978 58.100 -0.009 0.000 1.285 40 Y CB 0.631 39.092 38.460 0.002 0.000 1.115 40 Y HN 0.111 nan 8.280 nan 0.000 0.533 41 N N -0.272 118.481 118.700 0.089 0.000 2.780 41 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 41 N C -0.624 174.824 175.510 -0.103 0.000 1.102 41 N CA 0.722 53.765 53.050 -0.012 0.000 0.697 41 N CB -1.188 37.294 38.487 -0.009 0.000 1.028 41 N HN 0.365 nan 8.380 nan 0.000 0.554 42 A N -0.418 122.355 122.820 -0.079 0.000 2.346 42 A HA 0.789 5.108 4.320 -0.000 0.000 0.313 42 A C -0.355 177.089 177.584 -0.233 0.000 1.140 42 A CA -0.551 51.400 52.037 -0.143 0.000 0.826 42 A CB 1.168 20.184 19.000 0.025 0.000 1.332 42 A HN 0.307 nan 8.150 nan 0.000 0.457 43 H N -0.450 118.707 119.070 0.146 0.000 2.499 43 H HA 0.632 5.187 4.556 -0.000 0.000 0.340 43 H C -1.161 174.323 175.328 0.261 0.000 1.148 43 H CA -0.165 55.987 56.048 0.174 0.000 1.215 43 H CB 1.485 31.323 29.762 0.127 0.000 1.529 43 H HN 0.459 nan 8.280 nan 0.000 0.510 44 I N 0.792 121.564 120.570 0.337 0.000 2.582 44 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 44 I C 0.225 176.420 176.117 0.129 0.000 1.066 44 I CA -0.733 60.705 61.300 0.231 0.000 1.053 44 I CB 2.498 40.695 38.000 0.329 0.000 1.241 44 I HN 0.604 nan 8.210 nan 0.000 0.421 45 G N 5.054 113.769 108.800 -0.141 0.000 2.557 45 G HA2 0.681 4.641 3.960 -0.000 0.000 0.310 45 G HA3 0.681 4.641 3.960 -0.000 0.000 0.310 45 G C -1.266 173.517 174.900 -0.195 0.000 1.328 45 G CA -0.394 44.581 45.100 -0.208 0.000 0.945 45 G HN 0.333 nan 8.290 nan 0.000 0.494 46 V N 2.057 121.972 119.914 0.002 0.000 2.962 46 V HA 0.702 4.821 4.120 -0.000 0.000 0.313 46 V C -1.497 174.650 176.094 0.089 0.000 1.099 46 V CA -0.828 61.469 62.300 -0.005 0.000 0.971 46 V CB 2.310 34.175 31.823 0.070 0.000 1.028 46 V HN 0.759 nan 8.190 nan 0.000 0.430 47 Y N 2.525 122.763 120.300 -0.103 0.000 2.348 47 Y HA 0.730 5.280 4.550 -0.000 0.000 0.321 47 Y C -0.530 175.338 175.900 -0.054 0.000 1.163 47 Y CA -0.366 57.701 58.100 -0.054 0.000 1.070 47 Y CB 1.470 39.882 38.460 -0.081 0.000 1.250 47 Y HN 0.836 nan 8.280 nan 0.000 0.425 48 A N 5.508 128.069 122.820 -0.433 0.000 2.386 48 A HA 0.826 5.145 4.320 -0.000 0.000 0.311 48 A C -2.396 174.891 177.584 -0.494 0.000 1.068 48 A CA -0.679 51.181 52.037 -0.295 0.000 0.743 48 A CB 1.584 20.607 19.000 0.039 0.000 1.258 48 A HN 0.890 nan 8.150 nan 0.000 0.429 49 L N 1.758 122.742 121.223 -0.397 0.000 2.441 49 L HA 0.528 4.868 4.340 -0.000 0.000 0.270 49 L C -1.211 175.462 176.870 -0.328 0.000 0.973 49 L CA -0.304 54.350 54.840 -0.309 0.000 0.842 49 L CB 1.807 43.774 42.059 -0.154 0.000 1.239 49 L HN 0.656 nan 8.230 nan 0.000 0.406 50 D N 2.418 122.592 120.400 -0.376 0.000 2.343 50 D HA 0.161 4.800 4.640 -0.000 0.000 0.255 50 D C 1.118 177.320 176.300 -0.164 0.000 1.187 50 D CA 0.611 54.378 54.000 -0.387 0.000 0.875 50 D CB 1.682 42.275 40.800 -0.345 0.000 1.136 50 D HN 0.779 nan 8.370 nan 0.000 0.469 51 T N 1.195 115.665 114.554 -0.140 0.000 3.014 51 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 51 T C 1.723 176.393 174.700 -0.050 0.000 1.078 51 T CA 0.557 62.618 62.100 -0.064 0.000 1.135 51 T CB 0.002 68.845 68.868 -0.041 0.000 0.895 51 T HN 0.386 nan 8.240 nan 0.000 0.480 52 K N 1.566 121.927 120.400 -0.064 0.000 2.113 52 K HA -0.134 4.185 4.320 -0.000 0.000 0.208 52 K C 2.177 178.767 176.600 -0.016 0.000 1.047 52 K CA 1.837 58.102 56.287 -0.036 0.000 0.928 52 K CB -0.132 32.343 32.500 -0.041 0.000 0.716 52 K HN 0.600 nan 8.250 nan 0.000 0.446 53 S N -2.821 112.873 115.700 -0.010 0.000 2.604 53 S HA 0.231 4.701 4.470 -0.000 0.000 0.235 53 S C 1.085 175.699 174.600 0.022 0.000 1.043 53 S CA 0.299 58.507 58.200 0.014 0.000 0.997 53 S CB 1.124 64.346 63.200 0.036 0.000 0.956 53 S HN 0.456 nan 8.310 nan 0.000 0.535 54 G N 1.694 110.502 108.800 0.014 0.000 2.157 54 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.239 54 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.239 54 G C -0.095 174.830 174.900 0.042 0.000 0.982 54 G CA 0.199 45.313 45.100 0.025 0.000 0.650 54 G HN 0.713 nan 8.290 nan 0.000 0.527 55 K N 1.118 121.561 120.400 0.071 0.000 2.379 55 K HA 0.421 4.740 4.320 -0.000 0.000 0.284 55 K C 0.091 176.782 176.600 0.152 0.000 1.044 55 K CA 0.099 56.466 56.287 0.134 0.000 0.974 55 K CB 0.213 32.860 32.500 0.245 0.000 0.962 55 K HN 0.454 nan 8.250 nan 0.000 0.474 56 E N 2.403 122.648 120.200 0.075 0.000 2.212 56 E HA 0.320 4.669 4.350 -0.000 0.000 0.268 56 E C -0.877 175.713 176.600 -0.018 0.000 0.902 56 E CA -1.009 55.381 56.400 -0.017 0.000 0.779 56 E CB 2.242 31.903 29.700 -0.065 0.000 1.172 56 E HN 0.231 nan 8.360 nan 0.000 0.409 60 F N 2.145 122.133 119.950 0.062 0.000 2.943 60 F HA 0.119 4.646 4.527 -0.000 0.000 0.261 60 F C -1.293 174.566 175.800 0.098 0.000 0.828 60 F CA -0.748 57.289 58.000 0.062 0.000 1.297 60 F CB -0.344 38.680 39.000 0.041 0.000 1.459 60 F HN 0.625 nan 8.300 nan 0.000 0.837 61 N N 2.661 121.262 118.700 -0.164 0.000 2.735 61 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 61 N C 0.978 176.533 175.510 0.074 0.000 1.083 61 N CA 1.244 54.215 53.050 -0.132 0.000 0.703 61 N CB -1.063 37.257 38.487 -0.279 0.000 1.005 61 N HN 0.497 nan 8.380 nan 0.000 0.550 62 S N -0.301 115.459 115.700 0.100 0.000 2.447 62 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 62 S C 0.825 175.487 174.600 0.103 0.000 1.006 62 S CA 0.899 59.173 58.200 0.123 0.000 0.957 62 S CB 0.139 63.439 63.200 0.168 0.000 0.773 62 S HN 0.385 nan 8.310 nan 0.000 0.507 63 D N 0.222 120.678 120.400 0.093 0.000 2.501 63 D HA 0.224 4.864 4.640 -0.000 0.000 0.226 63 D C -0.361 175.983 176.300 0.072 0.000 1.198 63 D CA 0.028 54.073 54.000 0.074 0.000 0.830 63 D CB 0.495 41.325 40.800 0.049 0.000 1.014 63 D HN 0.059 nan 8.370 nan 0.000 0.496 64 K N 0.436 120.908 120.400 0.120 0.000 2.164 64 K HA 0.447 4.767 4.320 -0.000 0.000 0.258 64 K C -0.109 176.585 176.600 0.157 0.000 0.951 64 K CA -0.533 55.788 56.287 0.057 0.000 0.844 64 K CB 1.473 33.958 32.500 -0.026 0.000 1.099 64 K HN -0.112 nan 8.250 nan 0.000 0.435 65 R N 2.587 123.059 120.500 -0.047 0.000 2.265 65 R HA 0.371 4.710 4.340 -0.000 0.000 0.314 65 R C -0.686 175.504 176.300 -0.183 0.000 1.053 65 R CA -0.305 55.805 56.100 0.017 0.000 0.931 65 R CB 0.351 30.633 30.300 -0.030 0.000 1.024 65 R HN 0.364 nan 8.270 nan 0.000 0.457 66 F N 0.253 120.215 119.950 0.021 0.000 2.561 66 F HA 0.437 4.964 4.527 -0.000 0.000 0.321 66 F C 0.347 176.003 175.800 -0.241 0.000 1.065 66 F CA -1.287 56.657 58.000 -0.092 0.000 0.934 66 F CB 1.559 40.534 39.000 -0.042 0.000 1.215 66 F HN 0.469 nan 8.300 nan 0.000 0.471 67 A N 1.688 124.443 122.820 -0.108 0.000 2.376 67 A HA 0.315 4.635 4.320 -0.000 0.000 0.298 67 A C -0.275 177.109 177.584 -0.333 0.000 1.271 67 A CA -0.323 51.548 52.037 -0.275 0.000 0.926 67 A CB -0.916 17.974 19.000 -0.183 0.000 1.141 67 A HN 0.801 nan 8.150 nan 0.000 0.539 68 Y N 1.451 121.514 120.300 -0.396 0.000 2.457 68 Y HA 0.488 5.038 4.550 -0.000 0.000 0.263 68 Y C 1.028 176.758 175.900 -0.283 0.000 1.164 68 Y CA -0.341 57.393 58.100 -0.610 0.000 1.274 68 Y CB -1.150 36.683 38.460 -1.046 0.000 1.097 68 Y HN 1.244 nan 8.280 nan 0.000 0.523 69 A N 0.549 123.316 122.820 -0.089 0.000 5.479 69 A HA -0.342 3.978 4.320 -0.000 0.000 0.301 69 A C 1.613 179.294 177.584 0.162 0.000 1.961 69 A CA 1.949 53.996 52.037 0.016 0.000 0.716 69 A CB -2.164 16.820 19.000 -0.028 0.000 1.266 69 A HN 0.560 nan 8.150 nan 0.000 0.372 70 S N 0.774 116.535 115.700 0.102 0.000 2.701 70 S HA 0.179 4.648 4.470 -0.000 0.000 0.220 70 S C 1.623 176.316 174.600 0.155 0.000 0.954 70 S CA 1.330 59.604 58.200 0.124 0.000 0.936 70 S CB -0.618 62.619 63.200 0.062 0.000 0.777 70 S HN 1.412 nan 8.310 nan 0.000 0.518 71 T N -0.068 114.596 114.554 0.184 0.000 3.035 71 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 71 T C 1.988 176.851 174.700 0.271 0.000 1.109 71 T CA 1.045 63.253 62.100 0.180 0.000 1.119 71 T CB -0.454 68.467 68.868 0.088 0.000 0.900 71 T HN 0.454 nan 8.240 nan 0.000 0.503 72 S N 2.131 117.993 115.700 0.270 0.000 2.399 72 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 72 S C 1.937 176.632 174.600 0.158 0.000 1.022 72 S CA 0.634 58.976 58.200 0.235 0.000 0.983 72 S CB -0.546 62.911 63.200 0.427 0.000 0.803 72 S HN 0.545 nan 8.310 nan 0.000 0.480 73 K N 1.499 121.991 120.400 0.153 0.000 2.286 73 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 73 K C 2.301 178.952 176.600 0.085 0.000 1.045 73 K CA 1.165 57.517 56.287 0.108 0.000 0.935 73 K CB -0.485 32.073 32.500 0.097 0.000 0.737 73 K HN 0.574 nan 8.250 nan 0.000 0.460 74 A N 0.996 123.871 122.820 0.092 0.000 1.970 74 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 74 A C 1.984 179.591 177.584 0.040 0.000 1.170 74 A CA 0.819 52.901 52.037 0.074 0.000 0.645 74 A CB -0.257 18.807 19.000 0.107 0.000 0.816 74 A HN 0.131 nan 8.150 nan 0.000 0.447 75 I N -0.025 120.546 120.570 0.003 0.000 2.193 75 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 75 I C 2.062 178.180 176.117 0.002 0.000 1.084 75 I CA 1.101 62.374 61.300 -0.044 0.000 1.365 75 I CB -0.495 37.435 38.000 -0.118 0.000 1.064 75 I HN 0.252 nan 8.210 nan 0.000 0.410 76 N N 0.835 119.552 118.700 0.029 0.000 2.104 76 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 76 N C 1.996 177.535 175.510 0.048 0.000 1.024 76 N CA 1.557 54.632 53.050 0.042 0.000 0.853 76 N CB -0.472 38.050 38.487 0.058 0.000 1.008 76 N HN 0.202 nan 8.380 nan 0.000 0.424 77 S N 0.585 116.319 115.700 0.056 0.000 2.383 77 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 77 S C 2.018 176.663 174.600 0.074 0.000 1.026 77 S CA 1.004 59.247 58.200 0.072 0.000 0.981 77 S CB -0.230 63.014 63.200 0.074 0.000 0.818 77 S HN 0.517 nan 8.310 nan 0.000 0.472 78 A N 1.031 123.883 122.820 0.053 0.000 2.014 78 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 78 A C 1.971 179.576 177.584 0.036 0.000 1.163 78 A CA 0.753 52.818 52.037 0.046 0.000 0.652 78 A CB -0.525 18.489 19.000 0.023 0.000 0.808 78 A HN 0.494 nan 8.150 nan 0.000 0.449 79 I N -0.958 119.629 120.570 0.028 0.000 2.406 79 I HA -0.151 4.019 4.170 -0.000 0.000 0.249 79 I C 2.308 178.443 176.117 0.030 0.000 1.122 79 I CA 0.779 62.092 61.300 0.021 0.000 1.431 79 I CB -0.160 37.848 38.000 0.014 0.000 1.087 79 I HN 0.371 nan 8.210 nan 0.000 0.424 80 L N 0.736 121.983 121.223 0.040 0.000 2.141 80 L HA -0.110 4.229 4.340 -0.000 0.000 0.209 80 L C 2.093 178.994 176.870 0.051 0.000 1.094 80 L CA 1.740 56.605 54.840 0.042 0.000 0.763 80 L CB -0.322 41.766 42.059 0.048 0.000 0.908 80 L HN 0.156 nan 8.230 nan 0.000 0.437 81 L N -0.919 120.346 121.223 0.071 0.000 2.478 81 L HA -0.063 4.277 4.340 -0.000 0.000 0.223 81 L C 2.110 179.018 176.870 0.063 0.000 1.140 81 L CA 0.472 55.364 54.840 0.088 0.000 0.842 81 L CB -0.379 41.761 42.059 0.136 0.000 0.953 81 L HN 0.367 nan 8.230 nan 0.000 0.452 82 E N -0.080 120.145 120.200 0.042 0.000 2.274 82 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 82 E C 1.406 178.020 176.600 0.022 0.000 0.996 82 E CA 0.749 57.166 56.400 0.027 0.000 0.840 82 E CB 0.191 29.902 29.700 0.018 0.000 0.772 82 E HN 0.635 nan 8.360 nan 0.000 0.491 83 Q N -0.490 119.324 119.800 0.023 0.000 2.245 83 Q HA 0.161 4.501 4.340 -0.000 0.000 0.236 83 Q C 0.260 176.267 176.000 0.012 0.000 0.842 83 Q CA -0.028 55.785 55.803 0.016 0.000 0.945 83 Q CB 1.682 30.428 28.738 0.014 0.000 1.122 83 Q HN -0.050 nan 8.270 nan 0.000 0.506 88 Y N 2.212 122.474 120.300 -0.063 0.000 2.256 88 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 88 Y C 1.781 177.615 175.900 -0.110 0.000 1.155 88 Y CA 2.655 60.690 58.100 -0.109 0.000 1.203 88 Y CB -0.114 38.292 38.460 -0.090 0.000 0.980 88 Y HN 0.507 nan 8.280 nan 0.000 0.530 89 N N -0.137 118.511 118.700 -0.087 0.000 2.216 89 N HA -0.141 4.598 4.740 -0.000 0.000 0.183 89 N C 1.032 176.445 175.510 -0.162 0.000 1.017 89 N CA 1.481 54.452 53.050 -0.133 0.000 0.861 89 N CB -0.704 37.765 38.487 -0.030 0.000 0.986 89 N HN 0.196 nan 8.380 nan 0.000 0.428 90 K N 0.310 120.638 120.400 -0.120 0.000 2.630 90 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 90 K C 0.496 177.008 176.600 -0.147 0.000 1.024 90 K CA 0.009 56.231 56.287 -0.109 0.000 1.157 90 K CB -0.164 32.298 32.500 -0.064 0.000 0.899 90 K HN 0.316 nan 8.250 nan 0.000 0.501 91 L N 0.780 121.852 121.223 -0.251 0.000 2.591 91 L HA -0.016 4.324 4.340 -0.000 0.000 0.228 91 L C 1.159 177.901 176.870 -0.212 0.000 1.133 91 L CA 0.513 55.193 54.840 -0.268 0.000 0.880 91 L CB -0.371 41.403 42.059 -0.475 0.000 1.033 91 L HN 0.406 nan 8.230 nan 0.000 0.450 92 N N -0.198 118.396 118.700 -0.176 0.000 2.322 92 N HA -0.040 4.699 4.740 -0.000 0.000 0.194 92 N C 0.720 176.186 175.510 -0.073 0.000 1.126 92 N CA -0.284 52.693 53.050 -0.121 0.000 0.845 92 N CB 0.347 38.765 38.487 -0.115 0.000 0.976 92 N HN 0.178 nan 8.380 nan 0.000 0.475 93 K N 1.796 122.155 120.400 -0.068 0.000 2.412 93 K HA 0.039 4.359 4.320 -0.000 0.000 0.281 93 K C -0.598 175.987 176.600 -0.026 0.000 1.027 93 K CA -0.099 56.164 56.287 -0.040 0.000 0.989 93 K CB 0.619 33.097 32.500 -0.036 0.000 0.935 93 K HN -0.122 nan 8.250 nan 0.000 0.475 94 K N 2.047 122.444 120.400 -0.006 0.000 2.118 94 K HA 0.343 4.663 4.320 -0.000 0.000 0.267 94 K C -0.983 175.632 176.600 0.026 0.000 0.991 94 K CA -0.564 55.731 56.287 0.015 0.000 0.916 94 K CB 1.874 34.394 32.500 0.033 0.000 1.041 94 K HN 0.297 nan 8.250 nan 0.000 0.455 95 V N 1.628 121.562 119.914 0.034 0.000 2.815 95 V HA 0.272 4.392 4.120 -0.000 0.000 0.314 95 V C -0.990 175.160 176.094 0.093 0.000 1.064 95 V CA -0.856 61.472 62.300 0.046 0.000 0.952 95 V CB 1.720 33.549 31.823 0.011 0.000 1.020 95 V HN 0.750 nan 8.190 nan 0.000 0.439 96 H N 3.580 122.660 119.070 0.017 0.000 2.467 96 H HA 0.582 5.138 4.556 -0.000 0.000 0.326 96 H C -0.862 174.485 175.328 0.031 0.000 1.094 96 H CA -0.653 55.412 56.048 0.028 0.000 1.253 96 H CB 1.007 30.782 29.762 0.021 0.000 1.439 96 H HN 0.363 nan 8.280 nan 0.000 0.479 97 I N 5.043 125.306 120.570 -0.511 0.000 2.354 97 I HA 0.190 4.359 4.170 -0.000 0.000 0.292 97 I C -0.087 175.761 176.117 -0.448 0.000 0.989 97 I CA -0.621 60.488 61.300 -0.318 0.000 1.188 97 I CB 0.545 38.475 38.000 -0.116 0.000 1.342 97 I HN 0.785 nan 8.210 nan 0.000 0.457 98 N N 4.773 123.357 118.700 -0.193 0.000 2.545 98 N HA 0.359 5.098 4.740 -0.000 0.000 0.289 98 N C 0.519 176.007 175.510 -0.037 0.000 1.279 98 N CA -0.928 52.068 53.050 -0.089 0.000 0.824 98 N CB 1.491 39.999 38.487 0.035 0.000 1.395 98 N HN 0.375 nan 8.380 nan 0.000 0.526 99 K N -0.695 119.698 120.400 -0.012 0.000 2.063 99 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 99 K C 0.216 176.809 176.600 -0.011 0.000 1.048 99 K CA 1.764 58.044 56.287 -0.011 0.000 0.928 99 K CB -0.275 32.224 32.500 -0.003 0.000 0.713 99 K HN 0.551 nan 8.250 nan 0.000 0.442 100 D N 1.070 121.468 120.400 -0.004 0.000 2.264 100 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 100 D C 1.283 177.578 176.300 -0.010 0.000 0.966 100 D CA 0.840 54.836 54.000 -0.005 0.000 0.864 100 D CB -0.162 40.640 40.800 0.003 0.000 0.933 100 D HN 0.262 nan 8.370 nan 0.000 0.499 101 D N 0.282 120.675 120.400 -0.012 0.000 2.263 101 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 101 D C 0.745 177.032 176.300 -0.022 0.000 0.971 101 D CA 0.339 54.329 54.000 -0.016 0.000 0.867 101 D CB 0.296 41.082 40.800 -0.023 0.000 0.929 101 D HN 0.291 nan 8.370 nan 0.000 0.492 102 I N 1.520 122.074 120.570 -0.026 0.000 2.396 102 I HA 0.028 4.197 4.170 -0.000 0.000 0.289 102 I C 0.392 176.479 176.117 -0.049 0.000 1.056 102 I CA -0.477 60.803 61.300 -0.033 0.000 1.365 102 I CB 1.263 39.246 38.000 -0.029 0.000 1.407 102 I HN -0.264 nan 8.210 nan 0.000 0.509 103 V N 3.531 123.409 119.914 -0.060 0.000 2.994 103 V HA 0.827 4.946 4.120 -0.000 0.000 0.318 103 V C 0.517 176.510 176.094 -0.168 0.000 1.085 103 V CA -1.224 61.017 62.300 -0.098 0.000 0.998 103 V CB 1.383 33.162 31.823 -0.074 0.000 1.063 103 V HN 0.793 nan 8.190 nan 0.000 0.447 104 A N 1.285 123.918 122.820 -0.311 0.000 2.586 104 A HA 0.375 4.695 4.320 -0.000 0.000 0.231 104 A C 0.126 177.335 177.584 -0.624 0.000 1.055 104 A CA 0.640 52.296 52.037 -0.634 0.000 0.756 104 A CB -1.126 17.221 19.000 -1.088 0.000 0.988 104 A HN 1.903 nan 8.150 nan 0.000 0.509 105 Y N -0.452 119.854 120.300 0.010 0.000 3.477 105 Y HA -0.170 4.380 4.550 -0.000 0.000 0.216 105 Y C 0.587 176.498 175.900 0.019 0.000 1.296 105 Y CA 0.366 58.475 58.100 0.014 0.000 1.535 105 Y CB -2.708 35.758 38.460 0.010 0.000 1.482 105 Y HN 0.510 nan 8.280 nan 0.000 0.597 106 S N 1.824 117.555 115.700 0.052 0.000 2.457 106 S HA 0.246 4.716 4.470 -0.000 0.000 0.216 106 S C -0.999 173.613 174.600 0.020 0.000 1.392 106 S CA -0.721 57.499 58.200 0.033 0.000 1.102 106 S CB 1.112 64.309 63.200 -0.005 0.000 1.114 106 S HN 0.293 nan 8.310 nan 0.000 0.484 107 P HA 0.005 nan 4.420 nan 0.000 0.225 107 P C 0.926 178.173 177.300 -0.089 0.000 1.156 107 P CA 0.562 63.647 63.100 -0.025 0.000 0.787 107 P CB 0.201 31.896 31.700 -0.008 0.000 0.802 108 I N -0.585 119.912 120.570 -0.120 0.000 2.499 108 I HA -0.024 4.146 4.170 -0.000 0.000 0.243 108 I C 2.383 178.524 176.117 0.039 0.000 1.085 108 I CA 0.588 61.825 61.300 -0.107 0.000 1.422 108 I CB -1.479 36.393 38.000 -0.213 0.000 1.165 108 I HN -0.092 nan 8.210 nan 0.000 0.440 109 L N 1.585 122.793 121.223 -0.025 0.000 2.551 109 L HA -0.110 4.229 4.340 -0.000 0.000 0.228 109 L C 2.276 179.205 176.870 0.100 0.000 1.153 109 L CA 1.026 55.868 54.840 0.004 0.000 0.851 109 L CB -0.979 41.032 42.059 -0.079 0.000 0.959 109 L HN 0.495 nan 8.230 nan 0.000 0.451 110 E N -0.839 119.399 120.200 0.063 0.000 2.409 110 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 110 E C 1.395 178.029 176.600 0.055 0.000 1.024 110 E CA 0.623 57.048 56.400 0.041 0.000 0.861 110 E CB 0.027 29.732 29.700 0.010 0.000 0.788 110 E HN 0.109 nan 8.360 nan 0.000 0.521 111 K N 0.002 120.470 120.400 0.113 0.000 2.374 111 K HA 0.059 4.378 4.320 -0.000 0.000 0.196 111 K C -0.085 176.435 176.600 -0.133 0.000 1.023 111 K CA 0.150 56.438 56.287 0.001 0.000 1.103 111 K CB 0.307 32.795 32.500 -0.020 0.000 0.848 111 K HN 0.296 nan 8.250 nan 0.000 0.528 112 Y N 0.081 120.347 120.300 -0.056 0.000 2.555 112 Y HA 0.109 4.659 4.550 -0.000 0.000 0.259 112 Y C 0.411 176.256 175.900 -0.091 0.000 1.179 112 Y CA -0.673 57.387 58.100 -0.067 0.000 1.230 112 Y CB 0.404 38.823 38.460 -0.070 0.000 1.146 112 Y HN -0.358 nan 8.280 nan 0.000 0.526 113 V N 1.228 121.148 119.914 0.010 0.000 2.539 113 V HA 0.104 4.224 4.120 -0.000 0.000 0.300 113 V C 1.304 177.372 176.094 -0.044 0.000 1.019 113 V CA 1.188 63.470 62.300 -0.029 0.000 1.160 113 V CB -0.225 31.586 31.823 -0.020 0.000 0.901 113 V HN 0.739 nan 8.190 nan 0.000 0.481 114 G N 3.670 112.421 108.800 -0.082 0.000 2.198 114 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 114 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 114 G C -0.117 174.820 174.900 0.062 0.000 1.025 114 G CA 0.550 45.658 45.100 0.014 0.000 0.769 114 G HN 0.675 nan 8.290 nan 0.000 0.507 115 K N -0.280 120.090 120.400 -0.050 0.000 2.395 115 K HA 0.696 5.016 4.320 -0.000 0.000 0.245 115 K C -0.753 175.903 176.600 0.094 0.000 1.017 115 K CA -0.894 55.424 56.287 0.051 0.000 0.852 115 K CB 1.200 33.695 32.500 -0.008 0.000 1.311 115 K HN 0.041 nan 8.250 nan 0.000 0.452 116 D N 0.532 121.036 120.400 0.173 0.000 2.198 116 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 116 D C -0.641 175.768 176.300 0.182 0.000 1.010 116 D CA -0.337 53.765 54.000 0.169 0.000 0.880 116 D CB 1.513 42.403 40.800 0.151 0.000 1.209 116 D HN 0.340 nan 8.370 nan 0.000 0.451 117 I N 0.526 121.157 120.570 0.102 0.000 2.686 117 I HA 0.244 4.413 4.170 -0.000 0.000 0.295 117 I C 0.085 176.198 176.117 -0.006 0.000 1.114 117 I CA -0.544 60.779 61.300 0.038 0.000 1.038 117 I CB 1.837 39.735 38.000 -0.171 0.000 1.238 117 I HN 0.403 nan 8.210 nan 0.000 0.420 118 T N 4.040 118.587 114.554 -0.011 0.000 2.802 118 T HA 0.207 4.557 4.350 -0.000 0.000 0.305 118 T C 1.311 175.984 174.700 -0.044 0.000 1.053 118 T CA -0.466 61.615 62.100 -0.032 0.000 1.058 118 T CB 0.841 69.683 68.868 -0.044 0.000 0.988 118 T HN 0.586 nan 8.240 nan 0.000 0.539 119 L N 0.342 121.535 121.223 -0.050 0.000 2.141 119 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 119 L C 3.008 179.867 176.870 -0.018 0.000 1.094 119 L CA 1.329 56.148 54.840 -0.035 0.000 0.763 119 L CB -0.635 41.401 42.059 -0.039 0.000 0.908 119 L HN 0.826 nan 8.230 nan 0.000 0.437 120 K N 0.762 121.120 120.400 -0.071 0.000 2.032 120 K HA -0.220 4.099 4.320 -0.000 0.000 0.209 120 K C 2.085 178.742 176.600 0.095 0.000 1.048 120 K CA 1.687 57.941 56.287 -0.055 0.000 0.927 120 K CB -0.106 32.275 32.500 -0.198 0.000 0.712 120 K HN 0.291 nan 8.250 nan 0.000 0.441 121 A N 0.789 123.629 122.820 0.033 0.000 2.066 121 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 121 A C 2.000 179.583 177.584 -0.003 0.000 1.157 121 A CA 0.760 52.816 52.037 0.032 0.000 0.670 121 A CB -0.300 18.690 19.000 -0.017 0.000 0.804 121 A HN 0.294 nan 8.150 nan 0.000 0.453 122 L N -0.868 120.346 121.223 -0.016 0.000 2.109 122 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 122 L C 2.305 179.204 176.870 0.048 0.000 1.086 122 L CA 1.062 55.888 54.840 -0.022 0.000 0.760 122 L CB -0.343 41.702 42.059 -0.025 0.000 0.910 122 L HN 0.368 nan 8.230 nan 0.000 0.437 123 I N -0.549 120.089 120.570 0.114 0.000 2.406 123 I HA -0.208 3.962 4.170 -0.000 0.000 0.249 123 I C 2.293 178.493 176.117 0.138 0.000 1.122 123 I CA 0.968 62.362 61.300 0.156 0.000 1.431 123 I CB -0.072 38.104 38.000 0.293 0.000 1.087 123 I HN 0.225 nan 8.210 nan 0.000 0.424 124 E N 1.019 121.324 120.200 0.174 0.000 2.047 124 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 124 E C 2.376 179.072 176.600 0.160 0.000 0.987 124 E CA 1.282 57.765 56.400 0.138 0.000 0.799 124 E CB -0.196 29.612 29.700 0.180 0.000 0.752 124 E HN 0.483 nan 8.360 nan 0.000 0.449 125 A N 0.938 123.849 122.820 0.153 0.000 1.883 125 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 125 A C 2.278 179.976 177.584 0.190 0.000 1.186 125 A CA 1.983 54.136 52.037 0.194 0.000 0.624 125 A CB -0.786 18.230 19.000 0.028 0.000 0.822 125 A HN 0.262 nan 8.150 nan 0.000 0.444 126 S N -1.421 114.345 115.700 0.110 0.000 2.383 126 S HA -0.119 4.350 4.470 -0.000 0.000 0.227 126 S C 1.990 176.637 174.600 0.079 0.000 1.026 126 S CA 1.736 59.992 58.200 0.093 0.000 0.981 126 S CB -0.339 62.904 63.200 0.072 0.000 0.818 126 S HN 0.384 nan 8.310 nan 0.000 0.472 127 M N 0.782 120.416 119.600 0.056 0.000 2.334 127 M HA 0.088 4.567 4.480 -0.000 0.000 0.266 127 M C 2.000 178.279 176.300 -0.034 0.000 1.082 127 M CA 1.151 56.457 55.300 0.010 0.000 1.141 127 M CB -1.591 30.991 32.600 -0.030 0.000 1.380 127 M HN 0.340 nan 8.290 nan 0.000 0.440 128 T N -1.322 113.196 114.554 -0.059 0.000 3.010 128 T HA 0.004 4.354 4.350 -0.000 0.000 0.252 128 T C 1.114 175.540 174.700 -0.457 0.000 1.047 128 T CA 0.866 62.806 62.100 -0.268 0.000 1.140 128 T CB -0.043 68.636 68.868 -0.316 0.000 0.885 128 T HN 0.278 nan 8.240 nan 0.000 0.464 129 Y N 0.861 121.172 120.300 0.017 0.000 2.481 129 Y HA 0.367 4.917 4.550 -0.000 0.000 0.247 129 Y C 1.143 177.057 175.900 0.025 0.000 1.151 129 Y CA -0.645 57.467 58.100 0.021 0.000 1.238 129 Y CB 0.234 38.710 38.460 0.026 0.000 1.179 129 Y HN -0.022 nan 8.280 nan 0.000 0.524 130 S N 1.134 116.909 115.700 0.126 0.000 3.641 130 S HA -0.229 4.240 4.470 -0.000 0.000 0.346 130 S C -0.117 174.556 174.600 0.122 0.000 1.074 130 S CA 0.820 59.080 58.200 0.099 0.000 1.026 130 S CB -1.338 61.899 63.200 0.061 0.000 0.908 130 S HN 0.595 nan 8.310 nan 0.000 0.479 131 D N 1.046 121.530 120.400 0.140 0.000 2.472 131 D HA 0.039 4.679 4.640 -0.000 0.000 0.248 131 D C 1.184 177.532 176.300 0.080 0.000 1.174 131 D CA 0.038 54.101 54.000 0.105 0.000 0.883 131 D CB 0.341 41.186 40.800 0.074 0.000 1.149 131 D HN 0.215 nan 8.370 nan 0.000 0.488 132 N N 2.137 120.887 118.700 0.083 0.000 2.270 132 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 132 N C 1.474 177.004 175.510 0.033 0.000 1.016 132 N CA 0.884 53.975 53.050 0.069 0.000 0.870 132 N CB 0.102 38.639 38.487 0.085 0.000 0.979 132 N HN 0.434 nan 8.380 nan 0.000 0.431 133 T N 0.828 115.389 114.554 0.011 0.000 2.812 133 T HA 0.027 4.376 4.350 -0.000 0.000 0.264 133 T C 1.981 176.675 174.700 -0.010 0.000 1.042 133 T CA 1.118 63.213 62.100 -0.008 0.000 1.140 133 T CB -0.237 68.617 68.868 -0.024 0.000 0.870 133 T HN 0.278 nan 8.240 nan 0.000 0.445 134 A N 2.102 124.915 122.820 -0.013 0.000 1.908 134 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 134 A C 2.165 179.758 177.584 0.015 0.000 1.181 134 A CA 2.189 54.219 52.037 -0.013 0.000 0.627 134 A CB -0.914 18.083 19.000 -0.005 0.000 0.818 134 A HN 0.499 nan 8.150 nan 0.000 0.445 135 N N 0.217 118.938 118.700 0.034 0.000 2.120 135 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 135 N C 1.432 176.965 175.510 0.038 0.000 1.024 135 N CA 1.835 54.912 53.050 0.046 0.000 0.852 135 N CB -0.358 38.166 38.487 0.063 0.000 1.003 135 N HN 0.465 nan 8.380 nan 0.000 0.424 136 N N 0.209 118.926 118.700 0.030 0.000 2.120 136 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 136 N C 1.412 176.932 175.510 0.017 0.000 1.024 136 N CA 0.954 54.017 53.050 0.023 0.000 0.852 136 N CB -0.243 38.253 38.487 0.015 0.000 1.003 136 N HN 0.200 nan 8.380 nan 0.000 0.424 137 K N 0.615 121.020 120.400 0.008 0.000 2.155 137 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 137 K C 1.865 178.472 176.600 0.012 0.000 1.052 137 K CA 0.349 56.639 56.287 0.004 0.000 0.948 137 K CB -0.207 32.286 32.500 -0.012 0.000 0.728 137 K HN 0.162 nan 8.250 nan 0.000 0.448 138 I N 0.056 120.637 120.570 0.019 0.000 2.315 138 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 138 I C 1.716 177.851 176.117 0.029 0.000 1.117 138 I CA 1.021 62.337 61.300 0.027 0.000 1.404 138 I CB -0.063 37.961 38.000 0.040 0.000 1.071 138 I HN 0.091 nan 8.210 nan 0.000 0.419 139 I N 0.075 120.664 120.570 0.031 0.000 2.439 139 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 139 I C 2.394 178.525 176.117 0.025 0.000 1.139 139 I CA 0.884 62.203 61.300 0.031 0.000 1.438 139 I CB -0.216 37.805 38.000 0.036 0.000 1.085 139 I HN 0.071 nan 8.210 nan 0.000 0.427 140 K N 1.082 121.494 120.400 0.021 0.000 2.032 140 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 140 K C 1.996 178.606 176.600 0.017 0.000 1.048 140 K CA 1.443 57.741 56.287 0.018 0.000 0.927 140 K CB -0.186 32.324 32.500 0.015 0.000 0.712 140 K HN 0.036 nan 8.250 nan 0.000 0.441 141 E N 0.101 120.311 120.200 0.017 0.000 2.204 141 E HA -0.059 4.290 4.350 -0.000 0.000 0.195 141 E C 1.575 178.184 176.600 0.016 0.000 0.990 141 E CA 0.963 57.372 56.400 0.015 0.000 0.821 141 E CB -0.063 29.645 29.700 0.014 0.000 0.750 141 E HN 0.328 nan 8.360 nan 0.000 0.477 142 I N -1.435 119.147 120.570 0.019 0.000 2.617 142 I HA 0.021 4.190 4.170 -0.000 0.000 0.256 142 I C 1.368 177.495 176.117 0.017 0.000 1.167 142 I CA 0.901 62.212 61.300 0.019 0.000 1.469 142 I CB 0.192 38.205 38.000 0.023 0.000 1.098 142 I HN 0.340 nan 8.210 nan 0.000 0.436 143 G N 0.439 109.249 108.800 0.017 0.000 2.155 143 G HA2 0.134 4.094 3.960 -0.000 0.000 0.130 143 G HA3 0.134 4.094 3.960 -0.000 0.000 0.130 143 G C 0.467 175.376 174.900 0.016 0.000 1.027 143 G CA -0.437 44.672 45.100 0.015 0.000 0.705 143 G HN 0.854 nan 8.290 nan 0.000 0.496 144 G N -1.172 107.639 108.800 0.019 0.000 2.663 144 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 144 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 144 G C 0.600 175.514 174.900 0.024 0.000 1.288 144 G CA -0.054 45.058 45.100 0.020 0.000 0.836 144 G HN 1.260 nan 8.290 nan 0.000 0.584 145 I N 0.407 120.993 120.570 0.027 0.000 2.700 145 I HA -0.015 4.155 4.170 -0.000 0.000 0.261 145 I C 2.372 178.506 176.117 0.029 0.000 1.219 145 I CA 2.093 63.412 61.300 0.032 0.000 1.463 145 I CB -0.207 37.814 38.000 0.036 0.000 1.092 145 I HN 0.592 nan 8.210 nan 0.000 0.452 146 K N -0.264 120.150 120.400 0.023 0.000 2.155 146 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 146 K C 2.032 178.643 176.600 0.019 0.000 1.052 146 K CA 0.870 57.170 56.287 0.021 0.000 0.948 146 K CB -0.130 32.380 32.500 0.017 0.000 0.728 146 K HN -0.030 nan 8.250 nan 0.000 0.448 147 K N 0.694 121.105 120.400 0.018 0.000 2.217 147 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 147 K C 1.732 178.342 176.600 0.017 0.000 1.051 147 K CA 0.627 56.923 56.287 0.016 0.000 0.952 147 K CB -0.061 32.448 32.500 0.015 0.000 0.736 147 K HN -0.077 nan 8.250 nan 0.000 0.453 148 V N 0.145 120.072 119.914 0.022 0.000 2.283 148 V HA -0.246 3.874 4.120 -0.000 0.000 0.243 148 V C 2.144 178.251 176.094 0.022 0.000 1.039 148 V CA 1.652 63.966 62.300 0.023 0.000 1.016 148 V CB -0.315 31.528 31.823 0.033 0.000 0.650 148 V HN 0.155 nan 8.190 nan 0.000 0.449 149 K N -0.786 119.631 120.400 0.028 0.000 2.089 149 K HA -0.293 4.026 4.320 -0.000 0.000 0.210 149 K C 2.193 178.804 176.600 0.019 0.000 1.048 149 K CA 2.092 58.396 56.287 0.028 0.000 0.926 149 K CB -0.569 31.949 32.500 0.029 0.000 0.714 149 K HN 0.705 nan 8.250 nan 0.000 0.448 150 Q N -0.622 119.187 119.800 0.016 0.000 2.123 150 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 150 Q C 2.341 178.346 176.000 0.008 0.000 0.966 150 Q CA 1.438 57.248 55.803 0.012 0.000 0.845 150 Q CB -0.064 28.680 28.738 0.011 0.000 0.907 150 Q HN 0.214 nan 8.270 nan 0.000 0.439 151 R N 0.423 120.927 120.500 0.007 0.000 2.096 151 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 151 R C 1.947 178.244 176.300 -0.004 0.000 1.127 151 R CA 1.334 57.435 56.100 0.001 0.000 0.968 151 R CB -0.465 29.836 30.300 0.001 0.000 0.861 151 R HN 0.320 nan 8.270 nan 0.000 0.440 152 L N -0.099 121.122 121.223 -0.004 0.000 2.093 152 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 152 L C 2.356 179.224 176.870 -0.004 0.000 1.085 152 L CA 1.440 56.274 54.840 -0.010 0.000 0.755 152 L CB -0.360 41.697 42.059 -0.004 0.000 0.904 152 L HN 0.156 nan 8.230 nan 0.000 0.435 153 K N 0.289 120.692 120.400 0.004 0.000 2.057 153 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 153 K C 2.000 178.601 176.600 0.002 0.000 1.049 153 K CA 1.464 57.754 56.287 0.005 0.000 0.931 153 K CB -0.033 32.472 32.500 0.009 0.000 0.714 153 K HN 0.311 nan 8.250 nan 0.000 0.440 154 E N 0.547 120.748 120.200 0.001 0.000 2.153 154 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 154 E C 1.793 178.391 176.600 -0.004 0.000 0.988 154 E CA 0.781 57.181 56.400 -0.001 0.000 0.811 154 E CB 0.040 29.740 29.700 -0.000 0.000 0.746 154 E HN 0.243 nan 8.360 nan 0.000 0.466 155 L N -0.703 120.515 121.223 -0.008 0.000 2.395 155 L HA 0.042 4.382 4.340 -0.000 0.000 0.218 155 L C 1.128 177.990 176.870 -0.013 0.000 1.130 155 L CA 0.725 55.557 54.840 -0.014 0.000 0.826 155 L CB -0.066 41.978 42.059 -0.025 0.000 0.941 155 L HN 0.365 nan 8.230 nan 0.000 0.451 156 G N 0.734 109.529 108.800 -0.009 0.000 2.215 156 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.198 156 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.198 156 G C -0.427 174.469 174.900 -0.008 0.000 1.047 156 G CA -0.054 45.042 45.100 -0.005 0.000 0.747 156 G HN 0.300 nan 8.290 nan 0.000 0.495 157 D N -0.251 120.145 120.400 -0.007 0.000 2.469 157 D HA 0.591 5.230 4.640 -0.000 0.000 0.251 157 D C 0.783 177.091 176.300 0.013 0.000 1.173 157 D CA -0.761 53.237 54.000 -0.003 0.000 0.882 157 D CB 0.949 41.739 40.800 -0.016 0.000 1.129 157 D HN 0.001 nan 8.370 nan 0.000 0.549 158 K N 2.155 122.566 120.400 0.018 0.000 2.437 158 K HA 0.237 4.556 4.320 -0.000 0.000 0.205 158 K C 0.932 177.555 176.600 0.038 0.000 1.026 158 K CA 0.011 56.313 56.287 0.025 0.000 1.153 158 K CB 0.970 33.481 32.500 0.019 0.000 0.863 158 K HN 0.218 nan 8.250 nan 0.000 0.502 159 V N -0.908 119.038 119.914 0.053 0.000 3.013 159 V HA 0.054 4.174 4.120 -0.000 0.000 0.238 159 V C 0.495 176.659 176.094 0.117 0.000 1.161 159 V CA 0.399 62.746 62.300 0.078 0.000 1.170 159 V CB 0.634 32.508 31.823 0.085 0.000 0.917 159 V HN 0.069 nan 8.190 nan 0.000 0.478 160 T N 3.981 118.614 114.554 0.131 0.000 2.870 160 T HA 0.398 4.747 4.350 -0.000 0.000 0.300 160 T C -0.140 174.651 174.700 0.152 0.000 0.989 160 T CA 0.067 62.284 62.100 0.194 0.000 1.139 160 T CB 0.418 69.390 68.868 0.174 0.000 0.920 160 T HN 0.695 nan 8.240 nan 0.000 0.537 161 N N 2.285 121.103 118.700 0.198 0.000 2.697 161 N HA 0.632 5.372 4.740 -0.000 0.000 0.272 161 N C -3.398 172.230 175.510 0.195 0.000 1.381 161 N CA -2.239 50.897 53.050 0.145 0.000 0.797 161 N CB 0.588 39.129 38.487 0.090 0.000 1.523 161 N HN 0.128 nan 8.380 nan 0.000 0.518 180 T N -0.701 113.735 114.554 -0.197 0.000 2.907 180 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 180 T C -0.286 174.569 174.700 0.259 0.000 1.043 180 T CA -0.567 61.474 62.100 -0.098 0.000 1.003 180 T CB 3.001 71.834 68.868 -0.059 0.000 1.084 180 T HN 0.069 nan 8.240 nan 0.000 0.483 181 S N 0.089 116.035 115.700 0.409 0.000 2.705 181 S HA 0.814 5.283 4.470 -0.000 0.000 0.280 181 S C -0.711 174.157 174.600 0.446 0.000 1.174 181 S CA -0.447 58.017 58.200 0.440 0.000 0.823 181 S CB 1.382 64.940 63.200 0.597 0.000 1.162 181 S HN 1.302 nan 8.310 nan 0.000 0.487 182 T N 0.361 115.145 114.554 0.384 0.000 2.929 182 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 182 T C -2.272 172.590 174.700 0.270 0.000 1.014 182 T CA -1.741 60.573 62.100 0.356 0.000 1.051 182 T CB 0.994 69.977 68.868 0.191 0.000 1.028 182 T HN 0.302 nan 8.240 nan 0.000 0.485 183 P HA -0.133 nan 4.420 nan 0.000 0.217 183 P C 1.424 178.597 177.300 -0.211 0.000 1.148 183 P CA 1.579 64.499 63.100 -0.300 0.000 0.834 183 P CB -0.133 31.407 31.700 -0.267 0.000 0.783 184 A N -0.494 122.190 122.820 -0.228 0.000 1.874 184 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 184 A C 2.305 179.609 177.584 -0.468 0.000 1.189 184 A CA 1.554 53.220 52.037 -0.618 0.000 0.615 184 A CB -1.488 17.329 19.000 -0.305 0.000 0.830 184 A HN 0.162 nan 8.150 nan 0.000 0.443 185 A N -0.983 121.752 122.820 -0.142 0.000 1.865 185 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 185 A C 2.081 179.655 177.584 -0.016 0.000 1.191 185 A CA 1.734 53.742 52.037 -0.047 0.000 0.623 185 A CB -0.874 18.166 19.000 0.068 0.000 0.826 185 A HN 0.567 nan 8.150 nan 0.000 0.444 186 F N 0.818 120.708 119.950 -0.099 0.000 2.134 186 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 186 F C 2.427 178.155 175.800 -0.120 0.000 1.097 186 F CA 1.580 59.532 58.000 -0.081 0.000 1.264 186 F CB -0.502 38.503 39.000 0.008 0.000 1.001 186 F HN 0.243 nan 8.300 nan 0.000 0.479 187 G N -0.418 108.398 108.800 0.027 0.000 2.402 187 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 187 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 187 G C 1.720 176.627 174.900 0.012 0.000 1.162 187 G CA 0.711 45.840 45.100 0.048 0.000 0.777 187 G HN 0.284 nan 8.290 nan 0.000 0.539 188 K N -0.298 120.031 120.400 -0.118 0.000 2.057 188 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 188 K C 2.769 179.338 176.600 -0.052 0.000 1.049 188 K CA 1.516 57.770 56.287 -0.055 0.000 0.931 188 K CB -0.325 32.111 32.500 -0.107 0.000 0.714 188 K HN 0.169 nan 8.250 nan 0.000 0.440 189 T N 1.772 116.258 114.554 -0.114 0.000 2.708 189 T HA -0.087 4.262 4.350 -0.000 0.000 0.266 189 T C 1.748 176.373 174.700 -0.125 0.000 1.037 189 T CA 1.051 63.065 62.100 -0.143 0.000 1.146 189 T CB -0.152 68.566 68.868 -0.250 0.000 0.865 189 T HN 0.111 nan 8.240 nan 0.000 0.435 190 L N 1.081 122.218 121.223 -0.143 0.000 2.131 190 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 190 L C 2.518 179.486 176.870 0.164 0.000 1.092 190 L CA 1.082 55.922 54.840 0.001 0.000 0.759 190 L CB -0.505 41.565 42.059 0.018 0.000 0.903 190 L HN 0.280 nan 8.230 nan 0.000 0.435 191 N N 0.478 119.251 118.700 0.121 0.000 2.148 191 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 191 N C 1.764 177.303 175.510 0.050 0.000 1.031 191 N CA 1.314 54.443 53.050 0.132 0.000 0.848 191 N CB 0.053 38.607 38.487 0.113 0.000 1.005 191 N HN 0.056 nan 8.380 nan 0.000 0.427 192 K N -0.531 119.881 120.400 0.021 0.000 2.211 192 K HA -0.134 4.185 4.320 -0.000 0.000 0.204 192 K C 1.539 178.133 176.600 -0.011 0.000 1.047 192 K CA 0.935 57.222 56.287 0.000 0.000 0.935 192 K CB -0.098 32.396 32.500 -0.009 0.000 0.728 192 K HN 0.214 nan 8.250 nan 0.000 0.452 193 L N -0.204 121.010 121.223 -0.014 0.000 2.316 193 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 193 L C 1.578 178.434 176.870 -0.023 0.000 1.070 193 L CA 1.124 55.952 54.840 -0.021 0.000 0.820 193 L CB 0.315 42.352 42.059 -0.036 0.000 0.992 193 L HN 0.028 nan 8.230 nan 0.000 0.466 194 I N -1.504 119.052 120.570 -0.024 0.000 3.136 194 I HA 0.159 4.329 4.170 -0.000 0.000 0.262 194 I C 2.267 178.268 176.117 -0.194 0.000 1.132 194 I CA 0.774 62.017 61.300 -0.095 0.000 1.450 194 I CB -0.401 37.549 38.000 -0.084 0.000 1.315 194 I HN 0.087 nan 8.210 nan 0.000 0.460 195 A N 0.333 123.033 122.820 -0.201 0.000 1.970 195 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 195 A C 1.303 178.829 177.584 -0.097 0.000 1.170 195 A CA 1.319 53.219 52.037 -0.228 0.000 0.645 195 A CB -0.148 18.794 19.000 -0.097 0.000 0.816 195 A HN 0.417 nan 8.150 nan 0.000 0.447 196 N N -0.684 117.987 118.700 -0.049 0.000 2.536 196 N HA 0.211 4.951 4.740 -0.000 0.000 0.286 196 N C 0.350 175.846 175.510 -0.023 0.000 1.577 196 N CA 0.551 53.584 53.050 -0.028 0.000 0.883 196 N CB 1.001 39.483 38.487 -0.009 0.000 1.390 196 N HN 0.358 nan 8.380 nan 0.000 0.491 197 G N 0.335 109.115 108.800 -0.033 0.000 2.695 197 G HA2 0.240 4.200 3.960 -0.000 0.000 0.213 197 G HA3 0.240 4.200 3.960 -0.000 0.000 0.213 197 G C 0.685 175.572 174.900 -0.022 0.000 1.406 197 G CA -0.013 45.073 45.100 -0.024 0.000 1.049 197 G HN -0.050 nan 8.290 nan 0.000 0.573 198 K N -0.214 120.176 120.400 -0.016 0.000 2.438 198 K HA 0.310 4.630 4.320 -0.000 0.000 0.205 198 K C 0.427 177.023 176.600 -0.007 0.000 1.033 198 K CA -0.265 56.016 56.287 -0.010 0.000 1.089 198 K CB 0.371 32.867 32.500 -0.005 0.000 0.857 198 K HN 0.232 nan 8.250 nan 0.000 0.522 199 L N 2.722 123.939 121.223 -0.010 0.000 2.426 199 L HA 0.054 4.393 4.340 -0.000 0.000 0.271 199 L C 1.002 177.868 176.870 -0.008 0.000 1.169 199 L CA -0.138 54.701 54.840 -0.001 0.000 0.836 199 L CB 0.437 42.495 42.059 -0.002 0.000 1.112 199 L HN 0.121 nan 8.230 nan 0.000 0.465 200 S N 1.691 117.393 115.700 0.003 0.000 2.572 200 S HA -0.044 4.426 4.470 -0.000 0.000 0.267 200 S C 0.938 175.519 174.600 -0.032 0.000 1.361 200 S CA -0.529 57.666 58.200 -0.008 0.000 1.009 200 S CB 0.855 64.059 63.200 0.007 0.000 0.888 200 S HN 0.593 nan 8.310 nan 0.000 0.553 201 K N 1.424 121.797 120.400 -0.045 0.000 2.074 201 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 201 K C 2.147 178.686 176.600 -0.100 0.000 1.048 201 K CA 2.086 58.333 56.287 -0.068 0.000 0.926 201 K CB -0.270 32.190 32.500 -0.067 0.000 0.713 201 K HN 0.811 nan 8.250 nan 0.000 0.444 202 E N -0.763 119.359 120.200 -0.129 0.000 2.230 202 E HA -0.077 4.272 4.350 -0.000 0.000 0.192 202 E C 1.252 177.676 176.600 -0.292 0.000 0.987 202 E CA 0.673 56.903 56.400 -0.283 0.000 0.841 202 E CB -0.292 29.170 29.700 -0.396 0.000 0.783 202 E HN 0.236 nan 8.360 nan 0.000 0.481 203 N N 1.481 120.144 118.700 -0.062 0.000 2.333 203 N HA -0.061 4.678 4.740 -0.000 0.000 0.178 203 N C 1.658 177.239 175.510 0.119 0.000 1.018 203 N CA 0.917 54.038 53.050 0.119 0.000 0.882 203 N CB 0.030 38.602 38.487 0.141 0.000 0.984 203 N HN 0.287 nan 8.380 nan 0.000 0.434 204 K N 1.124 121.532 120.400 0.013 0.000 2.116 204 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 204 K C 1.393 177.959 176.600 -0.057 0.000 1.052 204 K CA 0.807 57.075 56.287 -0.031 0.000 0.952 204 K CB 0.234 32.697 32.500 -0.063 0.000 0.729 204 K HN -0.109 nan 8.250 nan 0.000 0.446 205 K N 0.600 120.956 120.400 -0.074 0.000 2.057 205 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 205 K C 2.031 178.609 176.600 -0.037 0.000 1.049 205 K CA 1.180 57.416 56.287 -0.085 0.000 0.931 205 K CB -0.761 31.675 32.500 -0.107 0.000 0.714 205 K HN 0.197 nan 8.250 nan 0.000 0.440 206 F N 2.356 122.225 119.950 -0.135 0.000 2.091 206 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 206 F C 2.110 177.915 175.800 0.009 0.000 1.103 206 F CA 1.193 59.167 58.000 -0.043 0.000 1.228 206 F CB -0.532 38.495 39.000 0.045 0.000 0.984 206 F HN -0.058 nan 8.300 nan 0.000 0.477 207 L N 0.119 121.196 121.223 -0.244 0.000 2.056 207 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 207 L C 2.182 178.943 176.870 -0.181 0.000 1.078 207 L CA 1.636 56.303 54.840 -0.287 0.000 0.749 207 L CB -0.739 41.277 42.059 -0.073 0.000 0.901 207 L HN 0.244 nan 8.230 nan 0.000 0.433 208 L N -1.006 120.149 121.223 -0.115 0.000 2.217 208 L HA -0.157 4.182 4.340 -0.000 0.000 0.211 208 L C 1.839 178.667 176.870 -0.069 0.000 1.107 208 L CA 0.909 55.711 54.840 -0.064 0.000 0.783 208 L CB -0.544 41.467 42.059 -0.081 0.000 0.919 208 L HN 0.252 nan 8.230 nan 0.000 0.442 209 D N -0.088 120.247 120.400 -0.107 0.000 2.194 209 D HA -0.081 4.558 4.640 -0.000 0.000 0.204 209 D C 2.344 178.587 176.300 -0.095 0.000 0.964 209 D CA 0.702 54.653 54.000 -0.083 0.000 0.846 209 D CB 0.024 40.787 40.800 -0.062 0.000 0.962 209 D HN 0.149 nan 8.370 nan 0.000 0.490 210 L N -0.150 120.969 121.223 -0.173 0.000 2.187 210 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 210 L C 2.163 178.980 176.870 -0.089 0.000 1.100 210 L CA 0.896 55.638 54.840 -0.163 0.000 0.765 210 L CB -0.168 41.726 42.059 -0.275 0.000 0.904 210 L HN 0.139 nan 8.230 nan 0.000 0.437 211 M N -1.886 117.683 119.600 -0.051 0.000 2.394 211 M HA -0.109 4.370 4.480 -0.000 0.000 0.266 211 M C 2.065 178.380 176.300 0.026 0.000 1.098 211 M CA 0.778 56.083 55.300 0.009 0.000 1.149 211 M CB 0.060 32.705 32.600 0.074 0.000 1.369 211 M HN 0.178 nan 8.290 nan 0.000 0.450 212 L N 0.646 121.880 121.223 0.018 0.000 2.072 212 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 212 L C 0.436 177.308 176.870 0.003 0.000 1.079 212 L CA 1.827 56.680 54.840 0.022 0.000 0.752 212 L CB -0.807 41.252 42.059 -0.001 0.000 0.906 212 L HN 0.290 nan 8.230 nan 0.000 0.436 213 N N 0.677 119.367 118.700 -0.016 0.000 2.455 213 N HA 0.029 4.769 4.740 -0.000 0.000 0.258 213 N C -0.519 174.972 175.510 -0.032 0.000 1.158 213 N CA -0.057 52.982 53.050 -0.018 0.000 0.893 213 N CB -0.250 38.226 38.487 -0.018 0.000 1.173 213 N HN 0.217 nan 8.380 nan 0.000 0.503 214 N N 0.195 118.876 118.700 -0.032 0.000 2.392 214 N HA 0.199 4.938 4.740 -0.000 0.000 0.283 214 N C 0.489 175.975 175.510 -0.039 0.000 1.003 214 N CA -0.416 52.603 53.050 -0.051 0.000 0.892 214 N CB 1.342 39.798 38.487 -0.052 0.000 1.193 214 N HN -0.219 nan 8.380 nan 0.000 0.487 215 K N 1.168 121.536 120.400 -0.054 0.000 2.418 215 K HA 0.250 4.570 4.320 -0.000 0.000 0.195 215 K C 1.121 177.698 176.600 -0.038 0.000 1.035 215 K CA 0.471 56.734 56.287 -0.040 0.000 1.003 215 K CB 0.099 32.574 32.500 -0.042 0.000 0.793 215 K HN 0.521 nan 8.250 nan 0.000 0.494 216 S N -0.619 115.051 115.700 -0.051 0.000 2.419 216 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 216 S C 1.156 175.738 174.600 -0.031 0.000 1.019 216 S CA 1.278 59.451 58.200 -0.045 0.000 0.982 216 S CB 0.065 63.232 63.200 -0.055 0.000 0.789 216 S HN 0.494 nan 8.310 nan 0.000 0.490 217 G N 0.246 109.032 108.800 -0.023 0.000 4.917 217 G HA2 0.281 4.241 3.960 -0.000 0.000 0.244 217 G HA3 0.281 4.241 3.960 -0.000 0.000 0.244 217 G C -0.474 174.420 174.900 -0.011 0.000 1.072 217 G CA -0.369 44.721 45.100 -0.017 0.000 0.850 217 G HN 0.101 nan 8.290 nan 0.000 0.559 218 D N 0.349 120.743 120.400 -0.010 0.000 2.347 218 D HA -0.024 4.616 4.640 -0.000 0.000 0.215 218 D C 2.424 178.721 176.300 -0.005 0.000 0.976 218 D CA 1.395 55.393 54.000 -0.004 0.000 0.884 218 D CB 0.468 41.267 40.800 -0.003 0.000 0.915 218 D HN 0.445 nan 8.370 nan 0.000 0.526 219 T N -2.748 111.801 114.554 -0.009 0.000 3.105 219 T HA 0.303 4.652 4.350 -0.000 0.000 0.253 219 T C 1.193 175.884 174.700 -0.016 0.000 1.047 219 T CA -0.114 61.980 62.100 -0.010 0.000 0.944 219 T CB 0.284 69.146 68.868 -0.009 0.000 1.016 219 T HN -0.038 nan 8.240 nan 0.000 0.544 220 L N -0.468 120.745 121.223 -0.017 0.000 2.740 220 L HA 0.549 4.889 4.340 -0.000 0.000 0.217 220 L C 2.017 178.874 176.870 -0.022 0.000 1.869 220 L CA -1.006 53.820 54.840 -0.024 0.000 2.863 220 L CB -0.187 41.859 42.059 -0.022 0.000 2.720 220 L HN -0.112 nan 8.230 nan 0.000 0.700 221 I N 0.531 121.087 120.570 -0.023 0.000 2.229 221 I HA -0.390 3.779 4.170 -0.000 0.000 0.250 221 I C 2.766 178.880 176.117 -0.006 0.000 1.096 221 I CA 1.467 62.755 61.300 -0.020 0.000 1.358 221 I CB -0.543 37.441 38.000 -0.027 0.000 1.047 221 I HN 0.372 nan 8.210 nan 0.000 0.422 222 K N -0.074 120.327 120.400 0.002 0.000 2.032 222 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 222 K C 1.706 178.310 176.600 0.006 0.000 1.048 222 K CA 1.801 58.096 56.287 0.014 0.000 0.927 222 K CB -0.713 31.796 32.500 0.015 0.000 0.712 222 K HN 0.455 nan 8.250 nan 0.000 0.441 223 D N -0.425 119.973 120.400 -0.003 0.000 2.178 223 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 223 D C 2.007 178.297 176.300 -0.018 0.000 0.974 223 D CA 1.438 55.433 54.000 -0.008 0.000 0.841 223 D CB -0.565 40.230 40.800 -0.008 0.000 0.953 223 D HN 0.469 nan 8.370 nan 0.000 0.478 224 G N 0.703 109.490 108.800 -0.022 0.000 2.443 224 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.219 224 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.219 224 G C 0.987 175.854 174.900 -0.055 0.000 1.131 224 G CA 0.965 46.045 45.100 -0.033 0.000 0.775 224 G HN 0.300 nan 8.290 nan 0.000 0.547 225 V N -1.924 117.957 119.914 -0.055 0.000 3.170 225 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 225 V C -2.136 173.861 176.094 -0.162 0.000 1.071 225 V CA -2.531 59.696 62.300 -0.123 0.000 1.063 225 V CB 1.313 33.119 31.823 -0.028 0.000 1.123 225 V HN 0.021 nan 8.190 nan 0.000 0.464 226 P HA 0.210 nan 4.420 nan 0.000 0.271 226 P C 0.442 177.706 177.300 -0.060 0.000 1.218 226 P CA -0.296 62.672 63.100 -0.221 0.000 0.780 226 P CB 0.874 32.370 31.700 -0.339 0.000 0.901 227 K N 1.363 121.757 120.400 -0.011 0.000 2.128 227 K HA -0.253 4.067 4.320 -0.000 0.000 0.220 227 K C 1.390 178.043 176.600 0.088 0.000 1.049 227 K CA 2.575 58.883 56.287 0.036 0.000 0.948 227 K CB -0.375 32.141 32.500 0.027 0.000 0.742 227 K HN 0.679 nan 8.250 nan 0.000 0.465 228 D N -1.050 119.431 120.400 0.135 0.000 2.355 228 D HA -0.100 4.540 4.640 -0.000 0.000 0.218 228 D C 0.070 176.549 176.300 0.299 0.000 1.004 228 D CA 0.256 54.367 54.000 0.185 0.000 0.880 228 D CB 0.002 40.903 40.800 0.168 0.000 0.911 228 D HN 0.073 nan 8.370 nan 0.000 0.528 229 Y N 1.841 122.163 120.300 0.036 0.000 2.304 229 Y HA 0.241 4.791 4.550 -0.000 0.000 0.327 229 Y C 0.922 176.860 175.900 0.062 0.000 1.209 229 Y CA -1.347 56.784 58.100 0.051 0.000 1.299 229 Y CB 0.909 39.391 38.460 0.036 0.000 1.249 229 Y HN -0.172 nan 8.280 nan 0.000 0.519 230 K N 2.087 122.607 120.400 0.200 0.000 2.221 230 K HA 0.730 5.050 4.320 -0.000 0.000 0.258 230 K C -1.943 174.790 176.600 0.222 0.000 0.944 230 K CA -0.513 55.879 56.287 0.175 0.000 0.823 230 K CB 1.276 33.859 32.500 0.138 0.000 1.113 230 K HN 0.494 nan 8.250 nan 0.000 0.431 231 V N 2.063 122.080 119.914 0.173 0.000 2.656 231 V HA 0.640 4.760 4.120 -0.000 0.000 0.307 231 V C -0.961 175.228 176.094 0.158 0.000 1.051 231 V CA -0.884 61.511 62.300 0.157 0.000 0.893 231 V CB 1.708 33.588 31.823 0.094 0.000 0.999 231 V HN 0.935 nan 8.190 nan 0.000 0.426 232 A N 3.732 126.671 122.820 0.199 0.000 2.409 232 A HA 0.726 5.046 4.320 -0.000 0.000 0.300 232 A C -0.683 176.992 177.584 0.153 0.000 1.273 232 A CA -0.556 51.603 52.037 0.204 0.000 0.774 232 A CB 0.330 19.537 19.000 0.344 0.000 1.144 232 A HN 0.837 nan 8.150 nan 0.000 0.472 233 D N 1.496 121.941 120.400 0.075 0.000 2.457 233 D HA 0.472 5.112 4.640 -0.000 0.000 0.240 233 D C -0.760 175.558 176.300 0.030 0.000 1.041 233 D CA -0.691 53.325 54.000 0.026 0.000 0.861 233 D CB 1.976 42.776 40.800 0.001 0.000 1.394 233 D HN 0.118 nan 8.370 nan 0.000 0.473 234 K N 1.068 121.484 120.400 0.027 0.000 2.404 234 K HA 0.266 4.586 4.320 -0.000 0.000 0.257 234 K C -0.475 176.144 176.600 0.032 0.000 1.026 234 K CA -0.593 55.719 56.287 0.042 0.000 0.951 234 K CB 0.860 33.409 32.500 0.081 0.000 1.203 234 K HN 0.413 nan 8.250 nan 0.000 0.446 235 S N 2.421 118.129 115.700 0.012 0.000 2.584 235 S HA 0.210 4.680 4.470 -0.000 0.000 0.270 235 S C 1.339 175.945 174.600 0.010 0.000 1.346 235 S CA 0.250 58.452 58.200 0.004 0.000 1.018 235 S CB 0.748 63.939 63.200 -0.015 0.000 0.899 235 S HN 0.752 nan 8.310 nan 0.000 0.542 236 G N 0.805 109.605 108.800 0.001 0.000 2.421 236 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.217 236 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.217 236 G C 0.530 175.401 174.900 -0.047 0.000 1.143 236 G CA 0.521 45.617 45.100 -0.007 0.000 0.784 236 G HN 0.818 nan 8.290 nan 0.000 0.541 237 Q N 0.103 119.864 119.800 -0.066 0.000 2.386 237 Q HA -0.148 4.192 4.340 -0.000 0.000 0.361 237 Q C 0.560 176.467 176.000 -0.155 0.000 1.325 237 Q CA 0.370 56.117 55.803 -0.093 0.000 1.097 237 Q CB -1.828 26.878 28.738 -0.053 0.000 1.303 237 Q HN 0.641 nan 8.270 nan 0.000 0.377 238 A N 0.348 123.002 122.820 -0.276 0.000 2.425 238 A HA 0.293 4.613 4.320 -0.000 0.000 0.249 238 A C 1.196 178.505 177.584 -0.459 0.000 1.084 238 A CA -0.020 51.746 52.037 -0.452 0.000 0.781 238 A CB 0.346 18.777 19.000 -0.948 0.000 1.019 238 A HN 0.518 nan 8.150 nan 0.000 0.490 239 I N 1.496 121.820 120.570 -0.410 0.000 2.226 239 I HA -0.143 4.026 4.170 -0.000 0.000 0.245 239 I C 2.208 178.106 176.117 -0.365 0.000 1.100 239 I CA 1.962 63.001 61.300 -0.435 0.000 1.374 239 I CB 0.055 37.673 38.000 -0.638 0.000 1.057 239 I HN 0.672 nan 8.210 nan 0.000 0.413 240 T N -0.493 113.885 114.554 -0.292 0.000 3.085 240 T HA 0.209 4.558 4.350 -0.000 0.000 0.264 240 T C -0.911 173.829 174.700 0.066 0.000 1.019 240 T CA -0.119 61.928 62.100 -0.088 0.000 0.910 240 T CB -0.141 68.714 68.868 -0.022 0.000 1.059 240 T HN 0.303 nan 8.240 nan 0.000 0.542 241 Y N -1.647 118.612 120.300 -0.069 0.000 2.641 241 Y HA 0.772 5.321 4.550 -0.000 0.000 0.333 241 Y C -0.606 175.270 175.900 -0.040 0.000 1.174 241 Y CA -2.239 55.834 58.100 -0.044 0.000 1.057 241 Y CB 0.453 38.891 38.460 -0.036 0.000 1.322 241 Y HN -0.104 nan 8.280 nan 0.000 0.457 242 A N 1.113 124.009 122.820 0.127 0.000 2.296 242 A HA 0.501 4.820 4.320 -0.000 0.000 0.264 242 A C 0.432 178.050 177.584 0.057 0.000 1.097 242 A CA -0.049 52.008 52.037 0.032 0.000 0.811 242 A CB 0.042 19.071 19.000 0.047 0.000 1.072 242 A HN 1.159 nan 8.150 nan 0.000 0.495 243 S N -0.810 114.889 115.700 -0.001 0.000 3.332 243 S HA -0.066 4.404 4.470 -0.000 0.000 0.395 243 S C 0.952 175.590 174.600 0.062 0.000 1.180 243 S CA 0.801 59.004 58.200 0.005 0.000 0.985 243 S CB -0.139 63.056 63.200 -0.008 0.000 0.694 243 S HN 0.730 nan 8.310 nan 0.000 0.502 244 R N 2.844 123.393 120.500 0.082 0.000 2.635 244 R HA 0.372 4.712 4.340 -0.000 0.000 0.241 244 R C -0.586 175.769 176.300 0.091 0.000 0.941 244 R CA 0.249 56.426 56.100 0.128 0.000 1.014 244 R CB 0.466 30.942 30.300 0.294 0.000 1.517 244 R HN 0.671 nan 8.270 nan 0.000 0.594 245 N N 0.058 118.798 118.700 0.067 0.000 2.277 245 N HA 0.297 5.036 4.740 -0.000 0.000 0.286 245 N C -1.938 173.610 175.510 0.062 0.000 1.140 245 N CA -0.530 52.576 53.050 0.093 0.000 0.799 245 N CB 2.515 41.045 38.487 0.071 0.000 1.596 245 N HN -0.113 nan 8.380 nan 0.000 0.473 246 D N 0.420 120.863 120.400 0.072 0.000 2.836 246 D HA 0.419 5.059 4.640 -0.000 0.000 0.215 246 D C -1.427 174.864 176.300 -0.015 0.000 1.255 246 D CA -0.410 53.602 54.000 0.019 0.000 0.822 246 D CB 1.804 42.599 40.800 -0.009 0.000 1.656 246 D HN 0.277 nan 8.370 nan 0.000 0.511 247 V N -0.041 119.859 119.914 -0.023 0.000 2.962 247 V HA 1.100 5.220 4.120 -0.000 0.000 0.313 247 V C -0.952 175.058 176.094 -0.141 0.000 1.099 247 V CA -0.431 61.820 62.300 -0.082 0.000 0.971 247 V CB 1.257 33.083 31.823 0.005 0.000 1.028 247 V HN 0.928 nan 8.190 nan 0.000 0.430 248 A N 2.243 124.896 122.820 -0.280 0.000 2.610 248 A HA 0.895 5.215 4.320 -0.000 0.000 0.291 248 A C -1.819 175.398 177.584 -0.611 0.000 1.086 248 A CA -0.505 51.346 52.037 -0.310 0.000 0.677 248 A CB 1.635 20.554 19.000 -0.134 0.000 1.278 248 A HN 0.987 nan 8.150 nan 0.000 0.414 249 F N 0.793 120.704 119.950 -0.064 0.000 2.402 249 F HA 0.538 5.065 4.527 -0.000 0.000 0.355 249 F C 0.036 175.667 175.800 -0.282 0.000 1.123 249 F CA -0.591 57.280 58.000 -0.215 0.000 1.021 249 F CB 2.121 41.034 39.000 -0.145 0.000 1.160 249 F HN 0.264 nan 8.300 nan 0.000 0.451 250 V N 4.579 124.331 119.914 -0.270 0.000 2.370 250 V HA 0.271 4.391 4.120 -0.000 0.000 0.283 250 V C -0.936 174.916 176.094 -0.403 0.000 1.023 250 V CA -0.918 61.277 62.300 -0.174 0.000 0.857 250 V CB 0.926 32.711 31.823 -0.063 0.000 0.985 250 V HN 0.476 nan 8.190 nan 0.000 0.443 251 Y N 5.656 125.914 120.300 -0.069 0.000 2.491 251 Y HA 0.409 4.959 4.550 -0.000 0.000 0.334 251 Y C -2.150 173.531 175.900 -0.365 0.000 0.969 251 Y CA -2.818 55.188 58.100 -0.157 0.000 1.241 251 Y CB 1.236 39.646 38.460 -0.083 0.000 1.105 251 Y HN 0.505 nan 8.280 nan 0.000 0.503 252 P HA -0.125 nan 4.420 nan 0.000 0.264 252 P C -0.130 176.972 177.300 -0.330 0.000 1.179 252 P CA 0.045 62.690 63.100 -0.760 0.000 0.763 252 P CB 0.633 32.030 31.700 -0.505 0.000 0.806 253 K N 3.252 123.483 120.400 -0.283 0.000 2.383 253 K HA 0.213 4.533 4.320 -0.000 0.000 0.286 253 K C 0.884 177.448 176.600 -0.060 0.000 1.051 253 K CA 0.829 57.070 56.287 -0.077 0.000 0.974 253 K CB -0.773 31.739 32.500 0.020 0.000 0.968 253 K HN 0.767 nan 8.250 nan 0.000 0.475 254 G N 3.536 112.312 108.800 -0.040 0.000 2.248 254 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 254 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 254 G C -0.298 174.581 174.900 -0.035 0.000 1.085 254 G CA 0.511 45.595 45.100 -0.027 0.000 0.845 254 G HN 0.629 nan 8.290 nan 0.000 0.494 255 Q N -0.479 119.298 119.800 -0.038 0.000 2.520 255 Q HA 0.436 4.776 4.340 -0.000 0.000 0.237 255 Q C 0.934 176.947 176.000 0.022 0.000 0.875 255 Q CA 0.304 56.090 55.803 -0.028 0.000 1.028 255 Q CB 0.431 29.130 28.738 -0.065 0.000 1.534 255 Q HN 0.809 nan 8.270 nan 0.000 0.471 256 S N 2.215 117.934 115.700 0.032 0.000 2.522 256 S HA 0.054 4.524 4.470 -0.000 0.000 0.227 256 S C -0.011 174.687 174.600 0.164 0.000 0.986 256 S CA 0.422 58.666 58.200 0.073 0.000 0.929 256 S CB 0.133 63.339 63.200 0.009 0.000 0.769 256 S HN 0.551 nan 8.310 nan 0.000 0.529 257 E N 3.179 123.427 120.200 0.079 0.000 2.216 257 E HA 0.454 4.804 4.350 -0.000 0.000 0.279 257 E C -2.579 173.973 176.600 -0.080 0.000 0.997 257 E CA -2.572 53.846 56.400 0.030 0.000 0.817 257 E CB 0.982 30.669 29.700 -0.022 0.000 1.096 257 E HN 0.295 nan 8.360 nan 0.000 0.393 258 P HA 0.181 nan 4.420 nan 0.000 0.281 258 P C -0.513 176.597 177.300 -0.317 0.000 1.249 258 P CA -0.346 62.472 63.100 -0.470 0.000 0.810 258 P CB 0.867 32.221 31.700 -0.577 0.000 1.008 259 I N 2.215 122.552 120.570 -0.388 0.000 2.337 259 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 259 I C 0.448 176.385 176.117 -0.300 0.000 1.046 259 I CA -0.604 60.442 61.300 -0.424 0.000 1.324 259 I CB 0.838 38.505 38.000 -0.555 0.000 1.409 259 I HN 0.036 nan 8.210 nan 0.000 0.494 260 V N 7.916 127.699 119.914 -0.219 0.000 2.521 260 V HA 0.072 4.191 4.120 -0.000 0.000 0.286 260 V C -0.051 175.908 176.094 -0.225 0.000 1.034 260 V CA -0.204 61.968 62.300 -0.213 0.000 1.045 260 V CB 1.067 32.865 31.823 -0.043 0.000 0.974 260 V HN 0.406 nan 8.190 nan 0.000 0.480 261 L N 7.492 128.565 121.223 -0.251 0.000 2.377 261 L HA 0.575 4.914 4.340 -0.000 0.000 0.270 261 L C -0.455 176.315 176.870 -0.166 0.000 0.991 261 L CA 0.072 54.812 54.840 -0.167 0.000 0.851 261 L CB 1.626 43.606 42.059 -0.130 0.000 1.218 261 L HN 0.397 nan 8.230 nan 0.000 0.420 262 V N 6.619 126.442 119.914 -0.152 0.000 2.432 262 V HA 0.463 4.583 4.120 -0.000 0.000 0.275 262 V C 0.161 176.018 176.094 -0.395 0.000 1.043 262 V CA -0.129 61.982 62.300 -0.316 0.000 0.925 262 V CB 1.313 32.917 31.823 -0.366 0.000 0.985 262 V HN 0.621 nan 8.190 nan 0.000 0.466 263 I N 5.811 126.147 120.570 -0.389 0.000 2.503 263 I HA 0.407 4.577 4.170 -0.000 0.000 0.282 263 I C -1.305 174.712 176.117 -0.167 0.000 1.059 263 I CA -0.105 61.033 61.300 -0.270 0.000 1.081 263 I CB 1.393 39.321 38.000 -0.120 0.000 1.210 263 I HN 0.363 nan 8.210 nan 0.000 0.450 264 F N 3.752 123.455 119.950 -0.412 0.000 2.444 264 F HA 0.610 5.137 4.527 -0.000 0.000 0.342 264 F C 0.696 176.140 175.800 -0.594 0.000 1.121 264 F CA -1.291 56.373 58.000 -0.560 0.000 0.997 264 F CB 1.941 40.370 39.000 -0.952 0.000 1.130 264 F HN 0.299 nan 8.300 nan 0.000 0.454 265 T N 0.238 114.794 114.554 0.002 0.000 2.924 265 T HA 0.656 5.005 4.350 -0.000 0.000 0.291 265 T C -1.085 173.796 174.700 0.302 0.000 1.045 265 T CA -0.792 61.397 62.100 0.147 0.000 1.015 265 T CB 2.400 71.309 68.868 0.068 0.000 1.103 265 T HN 0.430 nan 8.240 nan 0.000 0.496 266 N N 0.346 119.261 118.700 0.359 0.000 2.336 266 N HA 0.436 5.176 4.740 -0.000 0.000 0.290 266 N C -0.258 175.394 175.510 0.237 0.000 1.058 266 N CA -0.672 52.544 53.050 0.277 0.000 0.865 266 N CB 2.411 41.058 38.487 0.268 0.000 1.581 266 N HN 0.584 nan 8.380 nan 0.000 0.480 267 K N 1.037 121.505 120.400 0.112 0.000 2.225 267 K HA 0.333 4.652 4.320 -0.000 0.000 0.204 267 K C -0.995 175.645 176.600 0.066 0.000 1.047 267 K CA 0.296 56.622 56.287 0.065 0.000 0.970 267 K CB -0.004 32.518 32.500 0.037 0.000 0.939 267 K HN 0.743 nan 8.250 nan 0.000 0.472 268 D N -0.704 119.705 120.400 0.014 0.000 10.353 268 D HA -0.114 4.526 4.640 -0.000 0.000 0.299 268 D C -0.746 175.537 176.300 -0.027 0.000 2.968 268 D CA 0.879 54.861 54.000 -0.029 0.000 2.730 268 D CB -0.668 40.132 40.800 -0.001 0.000 1.136 268 D HN 0.371 nan 8.370 nan 0.000 0.868 269 N N -1.408 117.258 118.700 -0.057 0.000 2.900 269 N HA -0.236 4.504 4.740 -0.000 0.000 0.240 269 N C 0.117 175.619 175.510 -0.013 0.000 0.953 269 N CA 1.914 54.942 53.050 -0.037 0.000 0.950 269 N CB -1.111 37.363 38.487 -0.021 0.000 1.102 269 N HN 0.689 nan 8.380 nan 0.000 0.593 270 K N 0.606 121.005 120.400 -0.002 0.000 2.360 270 K HA 0.616 4.935 4.320 -0.000 0.000 0.235 270 K C 0.920 177.549 176.600 0.047 0.000 1.077 270 K CA 0.009 56.309 56.287 0.022 0.000 1.035 270 K CB -0.123 32.393 32.500 0.027 0.000 1.623 270 K HN 0.363 nan 8.250 nan 0.000 0.462 271 S N -0.013 115.722 115.700 0.058 0.000 2.440 271 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 271 S C 0.653 175.305 174.600 0.087 0.000 1.010 271 S CA 1.468 59.733 58.200 0.108 0.000 0.972 271 S CB 0.009 63.263 63.200 0.090 0.000 0.774 271 S HN 0.731 nan 8.310 nan 0.000 0.501 272 D N -0.111 120.321 120.400 0.055 0.000 2.433 272 D HA 0.198 4.838 4.640 -0.000 0.000 0.211 272 D C -0.007 176.315 176.300 0.038 0.000 1.114 272 D CA 0.076 54.099 54.000 0.039 0.000 0.837 272 D CB 0.189 41.005 40.800 0.027 0.000 0.984 272 D HN 0.135 nan 8.370 nan 0.000 0.505 273 K N 2.875 123.303 120.400 0.046 0.000 2.268 273 K HA 0.280 4.600 4.320 -0.000 0.000 0.276 273 K C -2.533 174.097 176.600 0.050 0.000 1.080 273 K CA -1.758 54.556 56.287 0.045 0.000 0.910 273 K CB 1.689 34.217 32.500 0.048 0.000 1.163 273 K HN 0.044 nan 8.250 nan 0.000 0.465 274 P HA 0.264 nan 4.420 nan 0.000 0.285 274 P C -0.989 176.318 177.300 0.012 0.000 1.259 274 P CA -0.598 62.518 63.100 0.026 0.000 0.794 274 P CB 0.860 32.568 31.700 0.013 0.000 0.940 275 N N 1.879 120.570 118.700 -0.014 0.000 2.776 275 N HA 0.105 4.845 4.740 -0.000 0.000 0.245 275 N C 0.458 175.910 175.510 -0.098 0.000 1.121 275 N CA -0.327 52.677 53.050 -0.076 0.000 0.852 275 N CB 0.510 38.897 38.487 -0.165 0.000 1.142 275 N HN 0.238 nan 8.380 nan 0.000 0.514 276 D N 1.237 121.603 120.400 -0.057 0.000 2.123 276 D HA -0.149 4.490 4.640 -0.000 0.000 0.200 276 D C 1.626 177.886 176.300 -0.067 0.000 0.976 276 D CA 1.292 55.265 54.000 -0.046 0.000 0.831 276 D CB 0.354 41.142 40.800 -0.020 0.000 0.974 276 D HN 0.596 nan 8.370 nan 0.000 0.469 277 K N 0.567 120.926 120.400 -0.069 0.000 2.228 277 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 277 K C 2.148 178.626 176.600 -0.202 0.000 1.051 277 K CA 0.426 56.679 56.287 -0.056 0.000 0.960 277 K CB -0.287 32.247 32.500 0.057 0.000 0.743 277 K HN 0.022 nan 8.250 nan 0.000 0.458 278 L N 1.759 122.678 121.223 -0.507 0.000 2.083 278 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 278 L C 1.972 178.677 176.870 -0.275 0.000 1.083 278 L CA 1.436 55.851 54.840 -0.709 0.000 0.752 278 L CB -0.157 41.396 42.059 -0.844 0.000 0.899 278 L HN 0.215 nan 8.230 nan 0.000 0.433 279 I N -0.606 119.859 120.570 -0.176 0.000 2.286 279 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 279 I C 2.514 178.589 176.117 -0.070 0.000 1.104 279 I CA 1.279 62.521 61.300 -0.095 0.000 1.397 279 I CB -0.449 37.511 38.000 -0.066 0.000 1.072 279 I HN 0.442 nan 8.210 nan 0.000 0.417 280 S N 0.043 115.707 115.700 -0.060 0.000 2.402 280 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 280 S C 1.810 176.392 174.600 -0.029 0.000 1.021 280 S CA 0.963 59.140 58.200 -0.037 0.000 0.974 280 S CB -0.369 62.815 63.200 -0.025 0.000 0.800 280 S HN 0.413 nan 8.310 nan 0.000 0.484 281 E N 1.171 121.357 120.200 -0.023 0.000 2.072 281 E HA -0.073 4.276 4.350 -0.000 0.000 0.191 281 E C 1.956 178.548 176.600 -0.014 0.000 0.985 281 E CA 1.662 58.064 56.400 0.003 0.000 0.801 281 E CB -0.316 29.423 29.700 0.065 0.000 0.750 281 E HN 0.611 nan 8.360 nan 0.000 0.452 282 T N 0.265 114.802 114.554 -0.029 0.000 2.881 282 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 282 T C 1.761 176.443 174.700 -0.031 0.000 1.068 282 T CA 0.979 63.063 62.100 -0.027 0.000 1.131 282 T CB -0.119 68.736 68.868 -0.023 0.000 0.871 282 T HN 0.235 nan 8.240 nan 0.000 0.479 283 A N 1.544 124.345 122.820 -0.031 0.000 1.898 283 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 283 A C 2.254 179.822 177.584 -0.026 0.000 1.183 283 A CA 1.248 53.270 52.037 -0.025 0.000 0.622 283 A CB -0.426 18.558 19.000 -0.027 0.000 0.824 283 A HN 0.367 nan 8.150 nan 0.000 0.444 284 K N 0.184 120.562 120.400 -0.037 0.000 2.020 284 K HA -0.155 4.164 4.320 -0.000 0.000 0.212 284 K C 2.193 178.761 176.600 -0.053 0.000 1.050 284 K CA 1.846 58.103 56.287 -0.049 0.000 0.929 284 K CB -0.216 32.258 32.500 -0.043 0.000 0.714 284 K HN 0.473 nan 8.250 nan 0.000 0.443 285 S N 0.351 116.019 115.700 -0.052 0.000 2.399 285 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 285 S C 1.938 176.485 174.600 -0.088 0.000 1.022 285 S CA 1.086 59.244 58.200 -0.071 0.000 0.983 285 S CB -0.046 63.109 63.200 -0.075 0.000 0.803 285 S HN 0.104 nan 8.310 nan 0.000 0.480 286 V N 1.276 121.153 119.914 -0.061 0.000 2.346 286 V HA -0.020 4.100 4.120 -0.000 0.000 0.244 286 V C 2.205 178.286 176.094 -0.020 0.000 1.037 286 V CA 1.443 63.714 62.300 -0.049 0.000 1.029 286 V CB -0.471 31.357 31.823 0.009 0.000 0.663 286 V HN 0.383 nan 8.190 nan 0.000 0.454 287 M N -0.209 119.417 119.600 0.043 0.000 2.530 287 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 287 M C 1.833 178.155 176.300 0.036 0.000 1.067 287 M CA 1.629 56.997 55.300 0.112 0.000 1.071 287 M CB -0.582 32.024 32.600 0.010 0.000 1.405 287 M HN 0.207 nan 8.290 nan 0.000 0.478 288 K N -0.574 119.784 120.400 -0.070 0.000 2.097 288 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 288 K C 1.575 178.080 176.600 -0.159 0.000 1.050 288 K CA 1.015 57.245 56.287 -0.095 0.000 0.938 288 K CB -0.171 32.265 32.500 -0.105 0.000 0.718 288 K HN 0.287 nan 8.250 nan 0.000 0.442 289 E N 0.102 120.099 120.200 -0.339 0.000 2.401 289 E HA -0.063 4.287 4.350 -0.000 0.000 0.199 289 E C 0.151 176.358 176.600 -0.656 0.000 1.023 289 E CA 0.899 56.956 56.400 -0.572 0.000 0.859 289 E CB 0.010 29.200 29.700 -0.849 0.000 0.780 289 E HN 0.139 nan 8.360 nan 0.000 0.523 290 F N 0.000 119.950 119.950 0.000 0.000 2.286 290 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 290 F CA 0.000 58.012 58.000 0.021 0.000 1.383 290 F CB 0.000 39.017 39.000 0.028 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574