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 2c89_1_B DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GT 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.542 174.700 -0.264 0.000 1.109 45 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 45 T CB 0.000 68.729 68.868 -0.232 0.000 0.612 46 Y N 2.679 122.941 120.300 -0.063 0.000 2.367 46 Y HA 0.642 5.170 4.550 -0.037 0.000 0.342 46 Y C 0.711 176.523 175.900 -0.146 0.000 0.979 46 Y CA -1.070 56.977 58.100 -0.089 0.000 1.161 46 Y CB 1.257 39.669 38.460 -0.079 0.000 1.155 46 Y HN 0.176 nan 8.280 nan 0.000 0.503 47 Q N 3.338 123.068 119.800 -0.117 0.000 2.247 47 Q HA -0.029 4.291 4.340 -0.033 0.000 0.288 47 Q C -0.675 175.122 176.000 -0.339 0.000 1.079 47 Q CA 0.437 56.046 55.803 -0.324 0.000 0.932 47 Q CB 0.383 28.787 28.738 -0.556 0.000 1.133 47 Q HN 0.689 nan 8.270 nan 0.000 0.377 48 E N 4.444 124.468 120.200 -0.293 0.000 2.145 48 E HA 0.236 4.566 4.350 -0.033 0.000 0.262 48 E C -1.231 175.241 176.600 -0.213 0.000 0.883 48 E CA -0.729 55.585 56.400 -0.143 0.000 0.748 48 E CB 0.574 30.290 29.700 0.026 0.000 1.140 48 E HN 0.538 nan 8.360 nan 0.000 0.417 49 F N 2.115 122.075 119.950 0.016 0.000 2.484 49 F HA 0.081 4.570 4.527 -0.063 0.000 0.360 49 F C 1.816 177.617 175.800 0.003 0.000 1.101 49 F CA 0.251 58.242 58.000 -0.015 0.000 1.251 49 F CB 1.360 40.342 39.000 -0.031 0.000 1.132 49 F HN 0.492 nan 8.300 nan 0.000 0.570 50 T N -1.595 113.060 114.554 0.170 0.000 3.010 50 T HA 0.249 4.580 4.350 -0.033 0.000 0.257 50 T C -0.175 174.566 174.700 0.068 0.000 1.020 50 T CA -0.055 62.093 62.100 0.080 0.000 0.938 50 T CB -0.672 68.223 68.868 0.044 0.000 1.049 50 T HN 0.639 nan 8.240 nan 0.000 0.522 51 N N -0.861 117.898 118.700 0.099 0.000 2.710 51 N HA 0.459 5.180 4.740 -0.033 0.000 0.257 51 N C 0.105 175.645 175.510 0.051 0.000 1.327 51 N CA -1.008 52.076 53.050 0.058 0.000 0.861 51 N CB 0.583 39.096 38.487 0.044 0.000 1.532 51 N HN -0.103 nan 8.380 nan 0.000 0.499 52 I N -0.115 120.469 120.570 0.024 0.000 2.315 52 I HA -0.179 3.971 4.170 -0.033 0.000 0.248 52 I C 0.973 177.091 176.117 0.001 0.000 1.117 52 I CA 1.044 62.350 61.300 0.010 0.000 1.404 52 I CB -0.254 37.750 38.000 0.007 0.000 1.071 52 I HN 0.613 nan 8.210 nan 0.000 0.419 53 D N 0.845 121.252 120.400 0.012 0.000 2.092 53 D HA -0.208 4.412 4.640 -0.033 0.000 0.193 53 D C 2.296 178.601 176.300 0.008 0.000 0.994 53 D CA 1.377 55.384 54.000 0.011 0.000 0.828 53 D CB -0.335 40.477 40.800 0.020 0.000 0.963 53 D HN 0.466 nan 8.370 nan 0.000 0.450 54 Q N 0.246 120.067 119.800 0.035 0.000 2.119 54 Q HA 0.019 4.339 4.340 -0.033 0.000 0.201 54 Q C 2.205 178.160 176.000 -0.075 0.000 0.972 54 Q CA 1.218 57.065 55.803 0.073 0.000 0.847 54 Q CB -0.109 28.742 28.738 0.188 0.000 0.903 54 Q HN 0.209 nan 8.270 nan 0.000 0.433 55 A N 2.202 124.878 122.820 -0.240 0.000 1.898 55 A HA -0.210 4.090 4.320 -0.033 0.000 0.216 55 A C 2.121 179.502 177.584 -0.339 0.000 1.181 55 A CA 1.668 53.305 52.037 -0.667 0.000 0.620 55 A CB -0.399 18.364 19.000 -0.394 0.000 0.819 55 A HN 0.270 nan 8.150 nan 0.000 0.442 56 K N -0.213 120.107 120.400 -0.133 0.000 2.097 56 K HA -0.009 4.291 4.320 -0.033 0.000 0.205 56 K C 2.064 178.577 176.600 -0.145 0.000 1.050 56 K CA 1.269 57.513 56.287 -0.071 0.000 0.938 56 K CB -0.344 32.166 32.500 0.017 0.000 0.718 56 K HN 0.314 nan 8.250 nan 0.000 0.442 57 A N 0.478 123.248 122.820 -0.083 0.000 1.902 57 A HA -0.173 4.127 4.320 -0.033 0.000 0.217 57 A C 1.978 179.521 177.584 -0.068 0.000 1.181 57 A CA 1.382 53.387 52.037 -0.053 0.000 0.623 57 A CB -1.112 17.894 19.000 0.010 0.000 0.818 57 A HN 0.729 nan 8.150 nan 0.000 0.443 58 W N 0.692 121.844 121.300 -0.246 0.000 2.358 58 W HA -0.052 4.600 4.660 -0.013 0.000 0.303 58 W C 2.206 178.517 176.519 -0.346 0.000 1.208 58 W CA 2.035 59.257 57.345 -0.205 0.000 1.274 58 W CB -0.422 28.949 29.460 -0.147 0.000 1.138 58 W HN 0.260 nan 8.180 nan 0.000 0.515 59 G N 0.378 108.921 108.800 -0.428 0.000 2.418 59 G HA2 -0.321 3.619 3.960 -0.033 0.000 0.217 59 G HA3 -0.321 3.619 3.960 -0.033 0.000 0.217 59 G C 1.429 175.748 174.900 -0.969 0.000 1.158 59 G CA 1.244 45.606 45.100 -1.230 0.000 0.771 59 G HN 0.226 nan 8.290 nan 0.000 0.545 60 N N 1.253 119.600 118.700 -0.589 0.000 2.166 60 N HA -0.070 4.651 4.740 -0.033 0.000 0.186 60 N C 2.461 177.836 175.510 -0.224 0.000 1.019 60 N CA 1.250 54.165 53.050 -0.225 0.000 0.856 60 N CB -0.468 37.952 38.487 -0.111 0.000 0.993 60 N HN 0.311 nan 8.380 nan 0.000 0.426 61 A N 1.059 123.694 122.820 -0.309 0.000 1.933 61 A HA -0.135 4.165 4.320 -0.033 0.000 0.218 61 A C 2.111 179.450 177.584 -0.409 0.000 1.175 61 A CA 1.114 52.969 52.037 -0.304 0.000 0.628 61 A CB -0.272 18.558 19.000 -0.283 0.000 0.814 61 A HN 0.150 nan 8.150 nan 0.000 0.444 62 Q N -1.465 117.982 119.800 -0.587 0.000 2.079 62 Q HA -0.157 4.163 4.340 -0.033 0.000 0.200 62 Q C 1.907 177.360 176.000 -0.911 0.000 0.974 62 Q CA 1.718 57.147 55.803 -0.623 0.000 0.840 62 Q CB -0.851 27.503 28.738 -0.639 0.000 0.898 62 Q HN 0.834 nan 8.270 nan 0.000 0.430 63 Y N 1.939 121.694 120.300 -0.908 0.000 2.274 63 Y HA -0.171 4.360 4.550 -0.033 0.000 0.290 63 Y C 1.872 177.386 175.900 -0.645 0.000 1.145 63 Y CA 1.409 58.896 58.100 -1.021 0.000 1.203 63 Y CB 0.070 38.346 38.460 -0.307 0.000 0.984 63 Y HN 0.001 nan 8.280 nan 0.000 0.533 64 K N 0.117 120.239 120.400 -0.464 0.000 2.147 64 K HA -0.154 4.146 4.320 -0.033 0.000 0.205 64 K C 1.640 178.035 176.600 -0.342 0.000 1.049 64 K CA 1.584 57.669 56.287 -0.337 0.000 0.936 64 K CB -0.090 32.298 32.500 -0.187 0.000 0.722 64 K HN 0.391 nan 8.250 nan 0.000 0.446 65 K N -0.472 119.711 120.400 -0.362 0.000 2.426 65 K HA -0.001 4.299 4.320 -0.033 0.000 0.193 65 K C 1.470 178.026 176.600 -0.074 0.000 1.028 65 K CA 0.243 56.414 56.287 -0.193 0.000 1.047 65 K CB 0.164 32.582 32.500 -0.136 0.000 0.821 65 K HN 0.055 nan 8.250 nan 0.000 0.513 66 Y N 1.105 121.258 120.300 -0.246 0.000 2.109 66 Y HA -0.046 4.483 4.550 -0.035 0.000 0.285 66 Y C 1.877 177.667 175.900 -0.183 0.000 1.131 66 Y CA 1.012 58.985 58.100 -0.211 0.000 1.121 66 Y CB -0.946 37.353 38.460 -0.268 0.000 0.987 66 Y HN 0.285 nan 8.280 nan 0.000 0.495 67 G N 0.359 109.123 108.800 -0.060 0.000 2.248 67 G HA2 -0.260 3.680 3.960 -0.033 0.000 0.263 67 G HA3 -0.260 3.680 3.960 -0.033 0.000 0.263 67 G C -0.223 174.653 174.900 -0.040 0.000 1.082 67 G CA 0.059 45.120 45.100 -0.065 0.000 0.863 67 G HN 0.255 nan 8.290 nan 0.000 0.495 68 L N 1.165 122.366 121.223 -0.037 0.000 2.453 68 L HA 0.374 4.694 4.340 -0.033 0.000 0.272 68 L C 1.654 178.519 176.870 -0.008 0.000 1.182 68 L CA 0.247 55.075 54.840 -0.019 0.000 0.858 68 L CB 0.775 42.844 42.059 0.016 0.000 1.120 68 L HN 0.589 nan 8.230 nan 0.000 0.474 69 S N 2.361 118.055 115.700 -0.010 0.000 2.608 69 S HA 0.052 4.502 4.470 -0.033 0.000 0.261 69 S C 0.950 175.556 174.600 0.010 0.000 1.314 69 S CA -0.440 57.759 58.200 -0.002 0.000 0.992 69 S CB 1.016 64.214 63.200 -0.004 0.000 0.935 69 S HN 0.740 nan 8.310 nan 0.000 0.564 70 K N 0.315 120.723 120.400 0.013 0.000 2.147 70 K HA -0.088 4.212 4.320 -0.033 0.000 0.205 70 K C 2.245 178.856 176.600 0.018 0.000 1.049 70 K CA 1.329 57.628 56.287 0.020 0.000 0.936 70 K CB -0.526 31.984 32.500 0.017 0.000 0.722 70 K HN 0.590 nan 8.250 nan 0.000 0.446 71 S N 0.630 116.337 115.700 0.013 0.000 2.368 71 S HA -0.101 4.349 4.470 -0.033 0.000 0.224 71 S C 1.501 176.105 174.600 0.008 0.000 1.029 71 S CA 1.191 59.399 58.200 0.013 0.000 0.988 71 S CB -0.075 63.132 63.200 0.011 0.000 0.838 71 S HN 0.376 nan 8.310 nan 0.000 0.462 72 E N 0.527 120.725 120.200 -0.003 0.000 2.106 72 E HA -0.083 4.247 4.350 -0.033 0.000 0.192 72 E C 2.144 178.733 176.600 -0.019 0.000 0.984 72 E CA 0.870 57.255 56.400 -0.025 0.000 0.806 72 E CB -0.003 29.669 29.700 -0.047 0.000 0.750 72 E HN 0.445 nan 8.360 nan 0.000 0.458 73 K N 0.792 121.198 120.400 0.011 0.000 2.148 73 K HA -0.127 4.173 4.320 -0.033 0.000 0.204 73 K C 1.984 178.603 176.600 0.032 0.000 1.050 73 K CA 0.920 57.226 56.287 0.033 0.000 0.942 73 K CB 0.017 32.554 32.500 0.062 0.000 0.724 73 K HN 0.129 nan 8.250 nan 0.000 0.446 74 E N 0.652 120.870 120.200 0.030 0.000 2.072 74 E HA -0.161 4.169 4.350 -0.033 0.000 0.191 74 E C 2.048 178.672 176.600 0.040 0.000 0.985 74 E CA 0.969 57.392 56.400 0.037 0.000 0.801 74 E CB -0.048 29.671 29.700 0.033 0.000 0.750 74 E HN 0.315 nan 8.360 nan 0.000 0.452 75 A N 1.083 123.918 122.820 0.026 0.000 1.902 75 A HA -0.172 4.128 4.320 -0.033 0.000 0.217 75 A C 2.147 179.750 177.584 0.032 0.000 1.181 75 A CA 1.071 53.123 52.037 0.026 0.000 0.623 75 A CB -0.548 18.454 19.000 0.004 0.000 0.818 75 A HN 0.143 nan 8.150 nan 0.000 0.443 76 I N -0.558 120.013 120.570 0.002 0.000 2.226 76 I HA -0.206 3.944 4.170 -0.033 0.000 0.245 76 I C 2.353 178.531 176.117 0.102 0.000 1.100 76 I CA 1.003 62.310 61.300 0.012 0.000 1.374 76 I CB -0.302 37.674 38.000 -0.040 0.000 1.057 76 I HN 0.149 nan 8.210 nan 0.000 0.413 77 V N -0.089 119.878 119.914 0.089 0.000 2.332 77 V HA -0.331 3.769 4.120 -0.033 0.000 0.248 77 V C 2.605 178.779 176.094 0.133 0.000 1.055 77 V CA 2.330 64.708 62.300 0.130 0.000 1.038 77 V CB -0.555 31.337 31.823 0.116 0.000 0.651 77 V HN 0.455 nan 8.190 nan 0.000 0.450 78 S N -1.514 114.242 115.700 0.094 0.000 2.382 78 S HA -0.241 4.209 4.470 -0.033 0.000 0.228 78 S C 1.964 176.594 174.600 0.050 0.000 1.027 78 S CA 1.776 60.010 58.200 0.056 0.000 0.991 78 S CB -0.439 62.793 63.200 0.053 0.000 0.823 78 S HN 0.687 nan 8.310 nan 0.000 0.469 79 Y N 2.617 122.904 120.300 -0.021 0.000 2.128 79 Y HA -0.190 4.339 4.550 -0.035 0.000 0.284 79 Y C 2.675 178.569 175.900 -0.009 0.000 1.154 79 Y CA 2.458 60.539 58.100 -0.032 0.000 1.149 79 Y CB -1.081 37.320 38.460 -0.099 0.000 0.976 79 Y HN 0.475 nan 8.280 nan 0.000 0.505 80 T N -2.056 112.539 114.554 0.068 0.000 2.881 80 T HA -0.174 4.156 4.350 -0.033 0.000 0.270 80 T C 1.761 176.391 174.700 -0.117 0.000 1.068 80 T CA 1.667 63.777 62.100 0.016 0.000 1.131 80 T CB -0.306 68.674 68.868 0.187 0.000 0.871 80 T HN 0.350 nan 8.240 nan 0.000 0.479 81 K N 0.901 121.195 120.400 -0.178 0.000 2.098 81 K HA 0.142 4.442 4.320 -0.033 0.000 0.203 81 K C 0.982 177.427 176.600 -0.258 0.000 1.051 81 K CA 0.984 57.071 56.287 -0.334 0.000 0.957 81 K CB 0.259 32.546 32.500 -0.355 0.000 0.738 81 K HN 0.250 nan 8.250 nan 0.000 0.447 82 S N 0.099 115.663 115.700 -0.226 0.000 2.668 82 S HA 0.268 4.718 4.470 -0.033 0.000 0.244 82 S C 0.504 174.956 174.600 -0.247 0.000 1.140 82 S CA -0.324 57.764 58.200 -0.187 0.000 1.134 82 S CB 1.284 64.415 63.200 -0.114 0.000 0.954 82 S HN 0.269 nan 8.310 nan 0.000 0.490 83 A N 2.223 124.790 122.820 -0.422 0.000 1.902 83 A HA -0.094 4.207 4.320 -0.033 0.000 0.217 83 A C 2.320 179.787 177.584 -0.195 0.000 1.181 83 A CA 1.988 53.641 52.037 -0.640 0.000 0.623 83 A CB -0.867 17.637 19.000 -0.826 0.000 0.818 83 A HN 0.678 nan 8.150 nan 0.000 0.443 84 S N 0.034 115.666 115.700 -0.113 0.000 2.383 84 S HA -0.193 4.257 4.470 -0.033 0.000 0.227 84 S C 1.641 176.243 174.600 0.003 0.000 1.026 84 S CA 1.514 59.704 58.200 -0.016 0.000 0.981 84 S CB -0.447 62.745 63.200 -0.013 0.000 0.818 84 S HN 0.664 nan 8.310 nan 0.000 0.472 85 E N 1.037 121.219 120.200 -0.029 0.000 2.072 85 E HA 0.080 4.410 4.350 -0.033 0.000 0.190 85 E C 2.028 178.629 176.600 0.002 0.000 0.982 85 E CA 1.235 57.621 56.400 -0.023 0.000 0.803 85 E CB -0.292 29.379 29.700 -0.048 0.000 0.755 85 E HN 0.575 nan 8.360 nan 0.000 0.453 86 I N 1.459 122.054 120.570 0.041 0.000 2.252 86 I HA -0.227 3.923 4.170 -0.033 0.000 0.245 86 I C 1.896 178.149 176.117 0.227 0.000 1.102 86 I CA 0.691 62.077 61.300 0.143 0.000 1.385 86 I CB -0.198 37.950 38.000 0.246 0.000 1.064 86 I HN 0.079 nan 8.210 nan 0.000 0.414 87 N N 1.141 119.986 118.700 0.242 0.000 2.188 87 N HA -0.101 4.619 4.740 -0.033 0.000 0.184 87 N C 1.913 177.534 175.510 0.185 0.000 1.018 87 N CA 1.527 54.738 53.050 0.268 0.000 0.858 87 N CB -0.681 37.974 38.487 0.279 0.000 0.989 87 N HN 0.395 nan 8.380 nan 0.000 0.426 88 G N 1.032 109.904 108.800 0.121 0.000 2.432 88 G HA2 -0.216 3.724 3.960 -0.033 0.000 0.219 88 G HA3 -0.216 3.724 3.960 -0.033 0.000 0.219 88 G C 1.649 176.587 174.900 0.063 0.000 1.135 88 G CA 0.552 45.702 45.100 0.084 0.000 0.767 88 G HN 0.290 nan 8.290 nan 0.000 0.550 89 K N -0.416 120.008 120.400 0.039 0.000 2.116 89 K HA 0.181 4.481 4.320 -0.033 0.000 0.203 89 K C 2.461 179.166 176.600 0.175 0.000 1.052 89 K CA 0.336 56.607 56.287 -0.026 0.000 0.952 89 K CB -0.166 32.150 32.500 -0.306 0.000 0.729 89 K HN 0.269 nan 8.250 nan 0.000 0.446 90 L N 0.391 121.772 121.223 0.264 0.000 2.141 90 L HA -0.139 4.182 4.340 -0.033 0.000 0.209 90 L C 2.432 179.392 176.870 0.150 0.000 1.094 90 L CA 1.083 56.099 54.840 0.293 0.000 0.763 90 L CB -0.211 42.013 42.059 0.274 0.000 0.908 90 L HN 0.112 nan 8.230 nan 0.000 0.437 91 R N -0.566 120.023 120.500 0.148 0.000 2.062 91 R HA -0.121 4.199 4.340 -0.033 0.000 0.229 91 R C 2.293 178.598 176.300 0.008 0.000 1.128 91 R CA 1.049 57.218 56.100 0.115 0.000 0.960 91 R CB -0.247 30.146 30.300 0.154 0.000 0.855 91 R HN 0.416 nan 8.270 nan 0.000 0.432 92 Q N 0.252 120.073 119.800 0.034 0.000 2.096 92 Q HA -0.109 4.211 4.340 -0.033 0.000 0.204 92 Q C 1.106 177.098 176.000 -0.014 0.000 0.982 92 Q CA 1.266 57.077 55.803 0.014 0.000 0.850 92 Q CB 0.063 28.815 28.738 0.024 0.000 0.901 92 Q HN 0.362 nan 8.270 nan 0.000 0.422 93 N N -0.127 118.576 118.700 0.006 0.000 2.230 93 N HA 0.056 4.776 4.740 -0.033 0.000 0.202 93 N C -0.622 174.781 175.510 -0.178 0.000 1.119 93 N CA 0.130 53.178 53.050 -0.005 0.000 0.851 93 N CB 0.696 39.294 38.487 0.184 0.000 0.990 93 N HN 0.115 nan 8.380 nan 0.000 0.497 94 K N -0.034 120.107 120.400 -0.432 0.000 3.071 94 K HA -0.232 4.068 4.320 -0.033 0.000 0.265 94 K C 0.803 176.999 176.600 -0.674 0.000 1.060 94 K CA 0.412 56.061 56.287 -1.064 0.000 0.767 94 K CB -1.597 30.518 32.500 -0.641 0.000 1.241 94 K HN 0.479 nan 8.250 nan 0.000 0.486 95 G N -0.968 107.659 108.800 -0.290 0.000 2.225 95 G HA2 -0.308 3.632 3.960 -0.033 0.000 0.254 95 G HA3 -0.308 3.632 3.960 -0.033 0.000 0.254 95 G C 0.107 174.932 174.900 -0.126 0.000 0.988 95 G CA 0.063 45.151 45.100 -0.021 0.000 0.625 95 G HN 0.496 nan 8.290 nan 0.000 0.527 96 V N 3.057 122.870 119.914 -0.168 0.000 2.470 96 V HA 0.559 4.659 4.120 -0.033 0.000 0.276 96 V C 1.456 177.296 176.094 -0.423 0.000 1.040 96 V CA 0.260 62.433 62.300 -0.211 0.000 1.008 96 V CB 0.651 32.395 31.823 -0.131 0.000 0.990 96 V HN 0.727 nan 8.190 nan 0.000 0.477 97 I N 2.997 123.234 120.570 -0.555 0.000 3.914 97 I HA 0.354 4.504 4.170 -0.033 0.000 0.333 97 I C 1.198 176.999 176.117 -0.526 0.000 1.449 97 I CA -0.110 60.544 61.300 -1.077 0.000 1.135 97 I CB -0.115 37.360 38.000 -0.875 0.000 1.073 97 I HN 0.463 nan 8.210 nan 0.000 0.401 98 N N 2.908 121.452 118.700 -0.259 0.000 2.084 98 N HA -0.097 4.623 4.740 -0.033 0.000 0.190 98 N C 1.864 177.372 175.510 -0.003 0.000 1.030 98 N CA 2.005 54.997 53.050 -0.096 0.000 0.849 98 N CB -0.421 38.030 38.487 -0.061 0.000 1.012 98 N HN 0.597 nan 8.380 nan 0.000 0.423 99 G N -0.909 107.926 108.800 0.058 0.000 3.088 99 G HA2 0.101 4.041 3.960 -0.033 0.000 0.212 99 G HA3 0.101 4.041 3.960 -0.033 0.000 0.212 99 G C 0.265 175.346 174.900 0.301 0.000 1.173 99 G CA -0.459 44.732 45.100 0.151 0.000 0.779 99 G HN 0.148 nan 8.290 nan 0.000 0.540 100 F N 1.244 121.204 119.950 0.016 0.000 2.444 100 F HA 0.222 4.729 4.527 -0.034 0.000 0.331 100 F C -1.196 174.618 175.800 0.022 0.000 1.167 100 F CA -2.342 55.672 58.000 0.023 0.000 1.262 100 F CB 0.719 39.740 39.000 0.035 0.000 1.196 100 F HN -0.035 nan 8.300 nan 0.000 0.583 101 P HA -0.043 nan 4.420 nan 0.000 0.267 101 P C 0.252 177.627 177.300 0.125 0.000 1.200 101 P CA 0.009 63.170 63.100 0.103 0.000 0.772 101 P CB 0.804 32.532 31.700 0.046 0.000 0.855 102 S N 1.532 117.285 115.700 0.088 0.000 2.419 102 S HA -0.207 4.243 4.470 -0.033 0.000 0.233 102 S C 1.560 176.207 174.600 0.079 0.000 1.016 102 S CA 1.308 59.555 58.200 0.079 0.000 0.974 102 S CB -0.926 62.306 63.200 0.054 0.000 0.786 102 S HN 0.321 nan 8.310 nan 0.000 0.492 103 N N 1.587 120.330 118.700 0.071 0.000 2.084 103 N HA 0.028 4.748 4.740 -0.033 0.000 0.190 103 N C 1.549 177.115 175.510 0.092 0.000 1.030 103 N CA 1.180 54.270 53.050 0.066 0.000 0.849 103 N CB -0.700 37.816 38.487 0.048 0.000 1.012 103 N HN 0.369 nan 8.380 nan 0.000 0.423 104 L N 0.638 121.933 121.223 0.121 0.000 2.201 104 L HA 0.117 4.438 4.340 -0.033 0.000 0.212 104 L C 1.671 178.687 176.870 0.242 0.000 1.105 104 L CA 1.027 55.976 54.840 0.181 0.000 0.775 104 L CB -0.324 41.845 42.059 0.183 0.000 0.913 104 L HN 0.196 nan 8.230 nan 0.000 0.440 105 I N -0.672 120.021 120.570 0.206 0.000 2.202 105 I HA -0.308 3.842 4.170 -0.033 0.000 0.242 105 I C 2.473 178.654 176.117 0.105 0.000 1.091 105 I CA 1.384 62.770 61.300 0.143 0.000 1.368 105 I CB -0.289 37.765 38.000 0.090 0.000 1.058 105 I HN 0.227 nan 8.210 nan 0.000 0.410 106 K N 0.726 121.180 120.400 0.091 0.000 2.097 106 K HA -0.250 4.050 4.320 -0.033 0.000 0.206 106 K C 2.246 178.894 176.600 0.081 0.000 1.049 106 K CA 1.452 57.782 56.287 0.071 0.000 0.933 106 K CB -0.083 32.451 32.500 0.057 0.000 0.717 106 K HN 0.252 nan 8.250 nan 0.000 0.442 107 Q N 0.034 119.895 119.800 0.102 0.000 2.046 107 Q HA -0.136 4.184 4.340 -0.033 0.000 0.200 107 Q C 1.981 178.058 176.000 0.129 0.000 0.975 107 Q CA 1.673 57.538 55.803 0.104 0.000 0.836 107 Q CB 0.115 28.923 28.738 0.117 0.000 0.896 107 Q HN 0.217 nan 8.270 nan 0.000 0.428 108 V N 1.251 121.278 119.914 0.189 0.000 2.295 108 V HA -0.262 3.839 4.120 -0.033 0.000 0.246 108 V C 1.986 178.201 176.094 0.201 0.000 1.049 108 V CA 2.107 64.561 62.300 0.258 0.000 1.024 108 V CB -0.528 31.457 31.823 0.270 0.000 0.648 108 V HN 0.403 nan 8.190 nan 0.000 0.447 109 E N -0.249 120.027 120.200 0.128 0.000 2.160 109 E HA -0.205 4.125 4.350 -0.033 0.000 0.195 109 E C 2.210 178.860 176.600 0.084 0.000 0.991 109 E CA 1.194 57.649 56.400 0.092 0.000 0.810 109 E CB -0.146 29.589 29.700 0.058 0.000 0.742 109 E HN 0.509 nan 8.360 nan 0.000 0.466 110 L N 0.355 121.619 121.223 0.069 0.000 2.095 110 L HA -0.134 4.187 4.340 -0.033 0.000 0.204 110 L C 2.365 179.242 176.870 0.012 0.000 1.080 110 L CA 0.535 55.395 54.840 0.033 0.000 0.759 110 L CB -0.192 41.879 42.059 0.020 0.000 0.914 110 L HN 0.166 nan 8.230 nan 0.000 0.439 111 L N -0.330 120.907 121.223 0.023 0.000 2.012 111 L HA -0.268 4.053 4.340 -0.033 0.000 0.210 111 L C 2.252 179.212 176.870 0.151 0.000 1.073 111 L CA 1.272 56.089 54.840 -0.040 0.000 0.748 111 L CB -0.653 41.317 42.059 -0.150 0.000 0.891 111 L HN 0.296 nan 8.230 nan 0.000 0.431 112 D N -0.071 120.508 120.400 0.300 0.000 2.117 112 D HA -0.217 4.403 4.640 -0.033 0.000 0.197 112 D C 2.100 178.553 176.300 0.256 0.000 0.987 112 D CA 1.238 55.460 54.000 0.369 0.000 0.829 112 D CB -0.097 40.837 40.800 0.224 0.000 0.961 112 D HN 0.226 nan 8.370 nan 0.000 0.460 113 K N 0.760 121.232 120.400 0.120 0.000 2.148 113 K HA -0.111 4.189 4.320 -0.033 0.000 0.204 113 K C 2.093 178.697 176.600 0.005 0.000 1.050 113 K CA 1.296 57.619 56.287 0.059 0.000 0.942 113 K CB 0.050 32.567 32.500 0.028 0.000 0.724 113 K HN 0.106 nan 8.250 nan 0.000 0.446 114 S N -0.138 115.510 115.700 -0.085 0.000 2.419 114 S HA -0.148 4.303 4.470 -0.033 0.000 0.233 114 S C 1.687 176.106 174.600 -0.302 0.000 1.016 114 S CA 0.878 58.936 58.200 -0.236 0.000 0.974 114 S CB -0.621 62.359 63.200 -0.368 0.000 0.786 114 S HN 0.282 nan 8.310 nan 0.000 0.492 115 F N 2.851 122.760 119.950 -0.068 0.000 2.451 115 F HA 0.118 4.624 4.527 -0.035 0.000 0.299 115 F C 2.279 178.039 175.800 -0.066 0.000 1.101 115 F CA 0.322 58.278 58.000 -0.075 0.000 1.436 115 F CB -0.713 38.275 39.000 -0.021 0.000 1.074 115 F HN 0.212 nan 8.300 nan 0.000 0.553 116 N N 0.685 119.437 118.700 0.086 0.000 2.205 116 N HA -0.167 4.553 4.740 -0.033 0.000 0.186 116 N C 1.422 176.932 175.510 0.000 0.000 1.015 116 N CA 1.266 54.341 53.050 0.042 0.000 0.862 116 N CB -0.245 38.257 38.487 0.026 0.000 0.986 116 N HN 0.367 nan 8.380 nan 0.000 0.429 117 K N -0.463 119.899 120.400 -0.063 0.000 2.353 117 K HA 0.270 4.570 4.320 -0.033 0.000 0.195 117 K C 0.201 176.680 176.600 -0.201 0.000 1.031 117 K CA 0.144 56.378 56.287 -0.088 0.000 1.079 117 K CB 0.558 33.002 32.500 -0.092 0.000 0.857 117 K HN 0.060 nan 8.250 nan 0.000 0.535 118 M N 1.905 121.336 119.600 -0.281 0.000 2.027 118 M HA 0.276 4.737 4.480 -0.033 0.000 0.329 118 M C -1.127 175.154 176.300 -0.033 0.000 0.971 118 M CA -0.165 54.857 55.300 -0.463 0.000 0.933 118 M CB 1.253 33.433 32.600 -0.701 0.000 1.392 118 M HN -0.193 nan 8.290 nan 0.000 0.394 119 K N 0.841 121.283 120.400 0.070 0.000 2.469 119 K HA 0.467 4.768 4.320 -0.033 0.000 0.254 119 K C -0.432 176.285 176.600 0.195 0.000 0.939 119 K CA -0.779 55.591 56.287 0.139 0.000 0.812 119 K CB 2.831 35.395 32.500 0.105 0.000 1.301 119 K HN 0.347 nan 8.250 nan 0.000 0.433 120 T N 2.063 116.757 114.554 0.233 0.000 2.884 120 T HA 0.176 4.506 4.350 -0.033 0.000 0.298 120 T C -1.564 173.279 174.700 0.239 0.000 0.998 120 T CA -1.693 60.595 62.100 0.314 0.000 1.124 120 T CB 0.567 69.673 68.868 0.397 0.000 0.931 120 T HN 0.328 nan 8.240 nan 0.000 0.531 121 P HA 0.098 nan 4.420 nan 0.000 0.236 121 P C -0.037 177.371 177.300 0.179 0.000 1.177 121 P CA 0.526 63.731 63.100 0.176 0.000 0.773 121 P CB 0.162 31.948 31.700 0.144 0.000 0.878 122 E N -1.372 118.969 120.200 0.234 0.000 2.449 122 E HA 0.337 4.667 4.350 -0.033 0.000 0.278 122 E C -0.953 175.700 176.600 0.088 0.000 0.992 122 E CA -1.145 55.335 56.400 0.133 0.000 0.807 122 E CB 0.211 29.994 29.700 0.138 0.000 1.350 122 E HN -0.321 nan 8.360 nan 0.000 0.462 123 N N 1.181 119.851 118.700 -0.051 0.000 2.411 123 N HA 0.189 4.909 4.740 -0.033 0.000 0.261 123 N C -0.314 175.196 175.510 0.001 0.000 1.248 123 N CA 0.441 53.405 53.050 -0.143 0.000 0.885 123 N CB -0.060 38.027 38.487 -0.667 0.000 1.062 123 N HN 0.497 nan 8.380 nan 0.000 0.471 124 I N -2.024 118.652 120.570 0.177 0.000 2.969 124 I HA 0.543 4.693 4.170 -0.033 0.000 0.307 124 I C -0.662 175.546 176.117 0.151 0.000 1.149 124 I CA -1.110 60.248 61.300 0.097 0.000 1.008 124 I CB 1.935 39.947 38.000 0.020 0.000 1.232 124 I HN -0.033 nan 8.210 nan 0.000 0.435 125 M N 4.735 124.346 119.600 0.019 0.000 2.180 125 M HA 0.575 5.035 4.480 -0.033 0.000 0.350 125 M C -0.798 175.427 176.300 -0.126 0.000 1.125 125 M CA -0.319 54.903 55.300 -0.129 0.000 1.031 125 M CB 1.350 33.832 32.600 -0.197 0.000 1.623 125 M HN 0.582 nan 8.290 nan 0.000 0.451 126 L N 2.534 123.635 121.223 -0.204 0.000 2.303 126 L HA 0.712 5.032 4.340 -0.033 0.000 0.266 126 L C -1.150 175.519 176.870 -0.334 0.000 1.011 126 L CA -0.686 54.125 54.840 -0.047 0.000 0.818 126 L CB 1.981 44.123 42.059 0.139 0.000 1.326 126 L HN 0.464 nan 8.230 nan 0.000 0.435 127 F N 0.191 120.205 119.950 0.107 0.000 2.576 127 F HA 0.674 5.216 4.527 0.025 0.000 0.313 127 F C -0.044 175.655 175.800 -0.169 0.000 1.078 127 F CA -0.633 57.346 58.000 -0.035 0.000 0.921 127 F CB 2.118 41.130 39.000 0.020 0.000 1.232 127 F HN 0.248 nan 8.300 nan 0.000 0.459 128 R N 0.316 120.657 120.500 -0.266 0.000 2.740 128 R HA 0.735 5.055 4.340 -0.033 0.000 0.273 128 R C -1.036 174.811 176.300 -0.755 0.000 0.998 128 R CA -1.020 54.596 56.100 -0.807 0.000 0.900 128 R CB 2.463 32.492 30.300 -0.452 0.000 1.223 128 R HN 0.895 nan 8.270 nan 0.000 0.466 129 G N 1.231 109.406 108.800 -1.042 0.000 2.482 129 G HA2 0.508 4.448 3.960 -0.033 0.000 0.317 129 G HA3 0.508 4.448 3.960 -0.033 0.000 0.317 129 G C -1.292 173.464 174.900 -0.240 0.000 1.241 129 G CA -0.225 44.670 45.100 -0.341 0.000 0.967 129 G HN 0.486 nan 8.290 nan 0.000 0.482 130 D N 0.175 120.465 120.400 -0.184 0.000 2.661 130 D HA 0.279 4.899 4.640 -0.033 0.000 0.228 130 D C -1.057 175.225 176.300 -0.030 0.000 1.183 130 D CA -0.414 53.499 54.000 -0.145 0.000 0.844 130 D CB 3.068 43.622 40.800 -0.410 0.000 1.555 130 D HN 0.233 nan 8.370 nan 0.000 0.453 131 D N 0.303 120.731 120.400 0.048 0.000 2.388 131 D HA 0.228 4.848 4.640 -0.033 0.000 0.254 131 D C -1.452 174.922 176.300 0.124 0.000 1.111 131 D CA -1.535 52.513 54.000 0.080 0.000 0.993 131 D CB 1.268 42.121 40.800 0.088 0.000 1.118 131 D HN -0.062 nan 8.370 nan 0.000 0.502 132 P HA -0.127 nan 4.420 nan 0.000 0.217 132 P C 0.917 178.341 177.300 0.208 0.000 1.148 132 P CA 1.493 64.691 63.100 0.163 0.000 0.828 132 P CB 0.133 31.930 31.700 0.162 0.000 0.783 133 A N -1.213 121.719 122.820 0.187 0.000 2.076 133 A HA -0.246 4.054 4.320 -0.033 0.000 0.220 133 A C 2.160 179.858 177.584 0.190 0.000 1.160 133 A CA 1.357 53.504 52.037 0.183 0.000 0.653 133 A CB -1.916 17.170 19.000 0.143 0.000 0.801 133 A HN 0.221 nan 8.150 nan 0.000 0.455 134 Y N 0.586 120.931 120.300 0.074 0.000 2.193 134 Y HA -0.194 4.339 4.550 -0.028 0.000 0.285 134 Y C 1.643 177.555 175.900 0.020 0.000 1.166 134 Y CA 2.023 60.142 58.100 0.033 0.000 1.181 134 Y CB -0.242 38.205 38.460 -0.022 0.000 0.976 134 Y HN 0.250 nan 8.280 nan 0.000 0.520 135 L N -0.175 121.025 121.223 -0.039 0.000 2.492 135 L HA 0.264 4.584 4.340 -0.033 0.000 0.223 135 L C 1.003 178.103 176.870 0.383 0.000 1.132 135 L CA 0.426 55.243 54.840 -0.039 0.000 0.850 135 L CB -0.608 41.279 42.059 -0.286 0.000 0.966 135 L HN 0.424 nan 8.230 nan 0.000 0.454 136 G N -1.085 107.917 108.800 0.336 0.000 2.326 136 G HA2 -0.098 3.843 3.960 -0.033 0.000 0.413 136 G HA3 -0.098 3.843 3.960 -0.033 0.000 0.413 136 G C 0.397 175.445 174.900 0.246 0.000 1.444 136 G CA -0.172 45.116 45.100 0.313 0.000 1.002 136 G HN -0.019 nan 8.290 nan 0.000 0.649 137 T N -1.658 112.974 114.554 0.129 0.000 2.833 137 T HA -0.101 4.229 4.350 -0.033 0.000 0.269 137 T C 1.878 176.595 174.700 0.029 0.000 1.054 137 T CA 2.115 64.260 62.100 0.076 0.000 1.135 137 T CB -0.188 68.703 68.868 0.040 0.000 0.869 137 T HN 0.924 nan 8.240 nan 0.000 0.466 138 E N 0.595 120.764 120.200 -0.051 0.000 2.347 138 E HA -0.063 4.267 4.350 -0.033 0.000 0.196 138 E C 1.114 177.501 176.600 -0.355 0.000 1.008 138 E CA 0.666 56.922 56.400 -0.240 0.000 0.852 138 E CB -0.450 29.021 29.700 -0.382 0.000 0.783 138 E HN 0.627 nan 8.360 nan 0.000 0.505 139 F N 1.140 121.127 119.950 0.061 0.000 2.717 139 F HA 0.211 4.719 4.527 -0.030 0.000 0.295 139 F C 2.587 178.431 175.800 0.074 0.000 1.117 139 F CA -0.058 57.989 58.000 0.077 0.000 1.361 139 F CB -0.049 39.018 39.000 0.111 0.000 1.112 139 F HN -0.033 nan 8.300 nan 0.000 0.594 140 Q N 1.202 121.128 119.800 0.210 0.000 2.096 140 Q HA -0.263 4.057 4.340 -0.033 0.000 0.208 140 Q C 0.545 176.615 176.000 0.116 0.000 0.993 140 Q CA 2.368 58.262 55.803 0.151 0.000 0.862 140 Q CB -0.233 28.570 28.738 0.108 0.000 0.915 140 Q HN 0.478 nan 8.270 nan 0.000 0.416 141 N N -1.541 117.211 118.700 0.087 0.000 2.204 141 N HA 0.044 4.764 4.740 -0.033 0.000 0.219 141 N C 0.262 175.810 175.510 0.063 0.000 1.151 141 N CA 0.562 53.650 53.050 0.064 0.000 0.867 141 N CB 1.096 39.607 38.487 0.040 0.000 1.043 141 N HN 0.256 nan 8.380 nan 0.000 0.516 142 T N -2.878 111.730 114.554 0.090 0.000 2.958 142 T HA 0.123 4.453 4.350 -0.033 0.000 0.256 142 T C 1.399 176.189 174.700 0.150 0.000 0.983 142 T CA -0.238 61.916 62.100 0.089 0.000 0.924 142 T CB -0.064 68.827 68.868 0.038 0.000 1.136 142 T HN -0.011 nan 8.240 nan 0.000 0.506 143 L N 0.923 122.272 121.223 0.211 0.000 2.083 143 L HA 0.427 4.747 4.340 -0.033 0.000 0.209 143 L C 0.346 177.302 176.870 0.144 0.000 1.083 143 L CA 1.433 56.412 54.840 0.232 0.000 0.752 143 L CB -0.320 41.877 42.059 0.229 0.000 0.899 143 L HN 0.338 nan 8.230 nan 0.000 0.433 144 L N 0.530 121.817 121.223 0.107 0.000 2.307 144 L HA 0.323 4.643 4.340 -0.033 0.000 0.284 144 L C -0.138 176.768 176.870 0.059 0.000 1.023 144 L CA -0.777 54.105 54.840 0.071 0.000 0.810 144 L CB 1.134 43.228 42.059 0.058 0.000 1.231 144 L HN 0.038 nan 8.230 nan 0.000 0.423 145 N N 0.463 119.192 118.700 0.047 0.000 2.371 145 N HA 0.007 4.727 4.740 -0.033 0.000 0.243 145 N C 1.133 176.660 175.510 0.030 0.000 1.287 145 N CA 0.139 53.212 53.050 0.037 0.000 0.911 145 N CB 1.116 39.622 38.487 0.031 0.000 1.142 145 N HN 0.666 nan 8.380 nan 0.000 0.451 146 S N 0.239 115.954 115.700 0.025 0.000 2.442 146 S HA -0.183 4.268 4.470 -0.033 0.000 0.236 146 S C 1.019 175.629 174.600 0.017 0.000 1.007 146 S CA 0.967 59.179 58.200 0.021 0.000 0.965 146 S CB -0.392 62.819 63.200 0.018 0.000 0.773 146 S HN 0.716 nan 8.310 nan 0.000 0.504 147 N N 1.246 119.955 118.700 0.015 0.000 2.449 147 N HA 0.244 4.964 4.740 -0.033 0.000 0.191 147 N C 1.237 176.752 175.510 0.008 0.000 1.161 147 N CA 0.681 53.737 53.050 0.010 0.000 0.863 147 N CB -0.482 38.010 38.487 0.009 0.000 0.980 147 N HN 0.598 nan 8.380 nan 0.000 0.458 148 G N -1.374 107.433 108.800 0.012 0.000 2.217 148 G HA2 -0.273 3.668 3.960 -0.033 0.000 0.246 148 G HA3 -0.273 3.668 3.960 -0.033 0.000 0.246 148 G C 0.086 174.988 174.900 0.004 0.000 0.990 148 G CA 0.443 45.548 45.100 0.009 0.000 0.627 148 G HN 0.484 nan 8.290 nan 0.000 0.522 149 T N 2.935 117.491 114.554 0.003 0.000 2.907 149 T HA 0.514 4.844 4.350 -0.033 0.000 0.298 149 T C 0.953 175.656 174.700 0.004 0.000 1.017 149 T CA -0.277 61.819 62.100 -0.006 0.000 1.118 149 T CB 1.198 70.063 68.868 -0.005 0.000 0.948 149 T HN 0.221 nan 8.240 nan 0.000 0.531 150 I N 3.929 124.491 120.570 -0.014 0.000 2.598 150 I HA 0.000 4.150 4.170 -0.033 0.000 0.284 150 I C 1.159 177.296 176.117 0.033 0.000 1.140 150 I CA -0.118 61.186 61.300 0.007 0.000 1.420 150 I CB -0.168 37.802 38.000 -0.051 0.000 1.387 150 I HN 0.668 nan 8.210 nan 0.000 0.553 151 N N 5.489 124.238 118.700 0.081 0.000 2.468 151 N HA -0.070 4.650 4.740 -0.033 0.000 0.265 151 N C 0.833 176.429 175.510 0.142 0.000 1.199 151 N CA 0.081 53.189 53.050 0.097 0.000 0.928 151 N CB 0.922 39.472 38.487 0.106 0.000 1.059 151 N HN 0.423 nan 8.380 nan 0.000 0.467 152 K N 2.238 122.711 120.400 0.122 0.000 2.097 152 K HA -0.032 4.268 4.320 -0.033 0.000 0.205 152 K C 1.630 178.350 176.600 0.201 0.000 1.050 152 K CA 1.461 57.852 56.287 0.174 0.000 0.938 152 K CB -0.197 32.374 32.500 0.118 0.000 0.718 152 K HN 0.554 nan 8.250 nan 0.000 0.442 153 T N 0.169 114.807 114.554 0.140 0.000 2.708 153 T HA -0.148 4.182 4.350 -0.033 0.000 0.266 153 T C 1.779 176.575 174.700 0.159 0.000 1.037 153 T CA 1.448 63.619 62.100 0.118 0.000 1.146 153 T CB -0.429 68.486 68.868 0.078 0.000 0.865 153 T HN 0.350 nan 8.240 nan 0.000 0.435 154 A N 1.118 124.059 122.820 0.203 0.000 1.908 154 A HA -0.076 4.224 4.320 -0.033 0.000 0.218 154 A C 2.018 179.820 177.584 0.363 0.000 1.181 154 A CA 1.533 53.760 52.037 0.316 0.000 0.627 154 A CB -0.983 18.212 19.000 0.325 0.000 0.818 154 A HN 0.491 nan 8.150 nan 0.000 0.445 155 F N 1.125 121.156 119.950 0.135 0.000 2.134 155 F HA -0.137 4.371 4.527 -0.032 0.000 0.299 155 F C 2.215 178.060 175.800 0.075 0.000 1.097 155 F CA 2.023 60.069 58.000 0.076 0.000 1.264 155 F CB -0.216 38.812 39.000 0.046 0.000 1.001 155 F HN 0.287 nan 8.300 nan 0.000 0.479 156 E N 0.292 120.445 120.200 -0.079 0.000 2.106 156 E HA -0.167 4.163 4.350 -0.033 0.000 0.192 156 E C 2.149 178.683 176.600 -0.110 0.000 0.984 156 E CA 0.854 57.142 56.400 -0.186 0.000 0.806 156 E CB -0.245 29.438 29.700 -0.028 0.000 0.750 156 E HN 0.420 nan 8.360 nan 0.000 0.458 157 K N 0.622 121.046 120.400 0.039 0.000 2.097 157 K HA -0.017 4.283 4.320 -0.033 0.000 0.205 157 K C 2.081 178.783 176.600 0.170 0.000 1.050 157 K CA 0.918 57.280 56.287 0.125 0.000 0.938 157 K CB -0.222 32.408 32.500 0.217 0.000 0.718 157 K HN 0.046 nan 8.250 nan 0.000 0.442 158 A N 1.811 124.693 122.820 0.104 0.000 1.930 158 A HA -0.137 4.163 4.320 -0.033 0.000 0.217 158 A C 2.079 179.613 177.584 -0.083 0.000 1.175 158 A CA 1.289 53.248 52.037 -0.131 0.000 0.627 158 A CB -0.210 18.583 19.000 -0.345 0.000 0.815 158 A HN 0.205 nan 8.150 nan 0.000 0.443 159 K N -0.307 119.955 120.400 -0.231 0.000 2.057 159 K HA -0.059 4.241 4.320 -0.033 0.000 0.206 159 K C 2.298 178.816 176.600 -0.136 0.000 1.050 159 K CA 1.090 57.238 56.287 -0.231 0.000 0.935 159 K CB -0.310 31.939 32.500 -0.419 0.000 0.715 159 K HN 0.432 nan 8.250 nan 0.000 0.439 160 A N 1.769 124.513 122.820 -0.127 0.000 1.972 160 A HA -0.206 4.094 4.320 -0.033 0.000 0.219 160 A C 2.042 179.541 177.584 -0.143 0.000 1.169 160 A CA 1.626 53.600 52.037 -0.105 0.000 0.635 160 A CB -0.292 18.662 19.000 -0.077 0.000 0.810 160 A HN 0.225 nan 8.150 nan 0.000 0.446 161 K N -2.244 118.031 120.400 -0.210 0.000 2.103 161 K HA -0.022 4.279 4.320 -0.033 0.000 0.204 161 K C 0.945 177.205 176.600 -0.567 0.000 1.052 161 K CA 1.504 57.517 56.287 -0.457 0.000 0.945 161 K CB -0.108 31.982 32.500 -0.684 0.000 0.722 161 K HN 0.417 nan 8.250 nan 0.000 0.443 162 F N -0.210 119.680 119.950 -0.100 0.000 2.711 162 F HA 0.214 4.723 4.527 -0.030 0.000 0.296 162 F C 0.149 175.869 175.800 -0.134 0.000 1.096 162 F CA -0.777 57.152 58.000 -0.118 0.000 1.280 162 F CB 0.081 39.012 39.000 -0.115 0.000 1.060 162 F HN -0.101 nan 8.300 nan 0.000 0.608 163 L N 1.965 123.207 121.223 0.032 0.000 2.499 163 L HA 0.134 4.454 4.340 -0.033 0.000 0.273 163 L C 0.875 177.707 176.870 -0.064 0.000 1.195 163 L CA 0.019 54.843 54.840 -0.026 0.000 0.882 163 L CB -0.380 41.653 42.059 -0.044 0.000 1.133 163 L HN 0.366 nan 8.230 nan 0.000 0.483 164 N N 1.826 120.455 118.700 -0.118 0.000 2.725 164 N HA -0.207 4.513 4.740 -0.033 0.000 0.249 164 N C -1.142 174.251 175.510 -0.195 0.000 1.103 164 N CA 1.048 54.028 53.050 -0.118 0.000 0.707 164 N CB -0.545 37.977 38.487 0.059 0.000 1.043 164 N HN 0.589 nan 8.380 nan 0.000 0.553 165 K N 0.076 120.256 120.400 -0.366 0.000 2.395 165 K HA 0.398 4.698 4.320 -0.033 0.000 0.247 165 K C -0.573 175.869 176.600 -0.263 0.000 0.973 165 K CA -0.694 55.475 56.287 -0.197 0.000 0.828 165 K CB 0.968 33.421 32.500 -0.079 0.000 1.272 165 K HN 0.003 nan 8.250 nan 0.000 0.439 166 D N 1.251 121.620 120.400 -0.050 0.000 2.304 166 D HA 0.225 4.845 4.640 -0.033 0.000 0.247 166 D C -0.127 176.071 176.300 -0.170 0.000 1.089 166 D CA 0.006 53.970 54.000 -0.061 0.000 0.910 166 D CB 1.026 41.822 40.800 -0.006 0.000 1.199 166 D HN 0.239 nan 8.370 nan 0.000 0.426 167 R N 1.718 122.000 120.500 -0.364 0.000 2.532 167 R HA 0.443 4.763 4.340 -0.033 0.000 0.297 167 R C -1.615 174.326 176.300 -0.599 0.000 0.984 167 R CA -0.831 54.979 56.100 -0.484 0.000 0.884 167 R CB 0.924 30.823 30.300 -0.669 0.000 1.182 167 R HN 0.267 nan 8.270 nan 0.000 0.442 168 L N 3.099 124.062 121.223 -0.434 0.000 2.295 168 L HA 0.503 4.824 4.340 -0.033 0.000 0.285 168 L C -0.972 175.614 176.870 -0.474 0.000 1.035 168 L CA -0.127 54.409 54.840 -0.507 0.000 0.806 168 L CB 1.516 43.224 42.059 -0.584 0.000 1.214 168 L HN 0.675 nan 8.230 nan 0.000 0.426 169 E N 3.128 123.086 120.200 -0.402 0.000 2.155 169 E HA 0.240 4.570 4.350 -0.033 0.000 0.264 169 E C -0.543 175.906 176.600 -0.251 0.000 0.886 169 E CA -0.154 56.127 56.400 -0.199 0.000 0.752 169 E CB 0.783 30.506 29.700 0.037 0.000 1.133 169 E HN 0.554 nan 8.360 nan 0.000 0.414 170 Y N 2.301 122.587 120.300 -0.023 0.000 2.337 170 Y HA 0.188 4.719 4.550 -0.032 0.000 0.293 170 Y C 1.557 177.441 175.900 -0.027 0.000 1.123 170 Y CA 1.218 59.320 58.100 0.003 0.000 1.201 170 Y CB -0.167 38.324 38.460 0.051 0.000 1.011 170 Y HN 0.587 nan 8.280 nan 0.000 0.545 171 G N -1.382 107.513 108.800 0.158 0.000 2.651 171 G HA2 0.159 4.099 3.960 -0.033 0.000 0.260 171 G HA3 0.159 4.099 3.960 -0.033 0.000 0.260 171 G C -1.051 173.843 174.900 -0.010 0.000 1.216 171 G CA -0.530 44.643 45.100 0.121 0.000 0.913 171 G HN 0.095 nan 8.290 nan 0.000 0.535 172 Y N -1.129 119.282 120.300 0.186 0.000 2.357 172 Y HA 0.336 4.865 4.550 -0.034 0.000 0.340 172 Y C 0.922 176.904 175.900 0.137 0.000 1.260 172 Y CA 0.225 58.385 58.100 0.100 0.000 1.425 172 Y CB 0.763 39.222 38.460 -0.003 0.000 1.326 172 Y HN 0.136 nan 8.280 nan 0.000 0.580 173 I N 2.122 122.815 120.570 0.204 0.000 2.382 173 I HA 0.219 4.369 4.170 -0.033 0.000 0.285 173 I C -0.619 175.598 176.117 0.166 0.000 1.007 173 I CA -0.689 60.687 61.300 0.128 0.000 1.142 173 I CB 1.133 39.086 38.000 -0.078 0.000 1.289 173 I HN 0.559 nan 8.210 nan 0.000 0.453 174 S N 3.896 119.747 115.700 0.252 0.000 2.513 174 S HA 0.665 5.115 4.470 -0.033 0.000 0.276 174 S C 0.067 174.823 174.600 0.260 0.000 1.254 174 S CA -0.521 57.853 58.200 0.290 0.000 1.053 174 S CB 1.253 64.678 63.200 0.375 0.000 0.958 174 S HN 0.729 nan 8.310 nan 0.000 0.491 175 T N -0.669 114.046 114.554 0.268 0.000 2.742 175 T HA 0.780 5.110 4.350 -0.033 0.000 0.282 175 T C -0.356 174.592 174.700 0.413 0.000 1.025 175 T CA -0.818 61.456 62.100 0.290 0.000 1.020 175 T CB 1.538 70.532 68.868 0.211 0.000 1.317 175 T HN 0.727 nan 8.240 nan 0.000 0.538 176 S N -1.165 114.808 115.700 0.455 0.000 2.570 176 S HA 0.527 4.978 4.470 -0.033 0.000 0.286 176 S C 0.720 175.579 174.600 0.432 0.000 1.099 176 S CA -0.965 57.486 58.200 0.418 0.000 0.913 176 S CB 1.135 64.598 63.200 0.438 0.000 1.085 176 S HN 0.702 nan 8.310 nan 0.000 0.480 177 L N 2.047 123.490 121.223 0.367 0.000 2.362 177 L HA 0.144 4.464 4.340 -0.033 0.000 0.219 177 L C 0.585 177.715 176.870 0.432 0.000 1.134 177 L CA 0.902 55.975 54.840 0.387 0.000 0.807 177 L CB -0.276 41.915 42.059 0.220 0.000 0.927 177 L HN 0.502 nan 8.230 nan 0.000 0.447 178 M N -1.945 117.811 119.600 0.260 0.000 2.704 178 M HA 0.229 4.689 4.480 -0.033 0.000 0.284 178 M C -0.555 175.562 176.300 -0.305 0.000 1.275 178 M CA -0.725 54.510 55.300 -0.108 0.000 0.811 178 M CB 1.628 34.188 32.600 -0.067 0.000 1.741 178 M HN -0.297 nan 8.290 nan 0.000 0.458 179 N N 1.972 120.236 118.700 -0.726 0.000 2.895 179 N HA 0.263 4.983 4.740 -0.033 0.000 0.277 179 N C -0.982 174.460 175.510 -0.113 0.000 1.185 179 N CA -0.266 52.554 53.050 -0.383 0.000 1.106 179 N CB -0.296 37.906 38.487 -0.475 0.000 1.422 179 N HN 0.517 nan 8.380 nan 0.000 0.521 180 V N 0.592 120.515 119.914 0.015 0.000 3.264 180 V HA 0.260 4.360 4.120 -0.033 0.000 0.304 180 V C 1.599 177.679 176.094 -0.022 0.000 1.086 180 V CA 0.074 62.364 62.300 -0.016 0.000 1.090 180 V CB 0.748 32.554 31.823 -0.028 0.000 1.112 180 V HN 0.492 nan 8.190 nan 0.000 0.472 181 S N -0.034 115.635 115.700 -0.052 0.000 2.400 181 S HA -0.297 4.154 4.470 -0.033 0.000 0.232 181 S C 1.796 176.358 174.600 -0.064 0.000 1.025 181 S CA 1.716 59.888 58.200 -0.046 0.000 0.993 181 S CB -0.814 62.358 63.200 -0.047 0.000 0.808 181 S HN 1.055 nan 8.310 nan 0.000 0.478 182 Q N -0.120 119.589 119.800 -0.152 0.000 2.135 182 Q HA -0.147 4.174 4.340 -0.033 0.000 0.204 182 Q C 1.386 177.299 176.000 -0.145 0.000 0.981 182 Q CA 1.574 57.238 55.803 -0.231 0.000 0.856 182 Q CB -0.303 28.167 28.738 -0.446 0.000 0.902 182 Q HN 0.602 nan 8.270 nan 0.000 0.425 183 F N -0.132 119.816 119.950 -0.003 0.000 2.505 183 F HA 0.371 4.871 4.527 -0.045 0.000 0.289 183 F C 2.339 178.127 175.800 -0.021 0.000 1.101 183 F CA 0.223 58.219 58.000 -0.005 0.000 1.446 183 F CB -0.616 38.390 39.000 0.010 0.000 1.123 183 F HN 0.176 nan 8.300 nan 0.000 0.564 184 A N 0.015 122.925 122.820 0.151 0.000 2.067 184 A HA 0.042 4.342 4.320 -0.033 0.000 0.219 184 A C 2.417 180.024 177.584 0.038 0.000 1.158 184 A CA 1.604 53.682 52.037 0.067 0.000 0.661 184 A CB -1.340 17.670 19.000 0.016 0.000 0.801 184 A HN 0.353 nan 8.150 nan 0.000 0.452 185 G N -0.940 107.886 108.800 0.042 0.000 2.880 185 G HA2 0.124 4.065 3.960 -0.033 0.000 0.209 185 G HA3 0.124 4.065 3.960 -0.033 0.000 0.209 185 G C 0.864 175.781 174.900 0.029 0.000 1.157 185 G CA -0.430 44.685 45.100 0.025 0.000 0.779 185 G HN 0.468 nan 8.290 nan 0.000 0.539 186 R N 0.421 120.949 120.500 0.047 0.000 2.679 186 R HA 0.177 4.497 4.340 -0.033 0.000 0.269 186 R C -1.298 175.007 176.300 0.008 0.000 1.076 186 R CA -1.296 54.827 56.100 0.037 0.000 1.160 186 R CB 0.789 31.123 30.300 0.057 0.000 1.054 186 R HN -0.000 nan 8.270 nan 0.000 0.507 187 P HA -0.023 nan 4.420 nan 0.000 0.229 187 P C -0.012 177.271 177.300 -0.027 0.000 1.160 187 P CA 1.250 64.348 63.100 -0.004 0.000 0.777 187 P CB 0.407 32.118 31.700 0.019 0.000 0.814 188 I N 0.878 121.416 120.570 -0.053 0.000 2.447 188 I HA 0.298 4.448 4.170 -0.033 0.000 0.287 188 I C -0.263 175.754 176.117 -0.167 0.000 1.023 188 I CA -0.954 60.282 61.300 -0.106 0.000 1.083 188 I CB 2.118 40.041 38.000 -0.129 0.000 1.245 188 I HN -0.290 nan 8.210 nan 0.000 0.434 189 I N 5.091 125.566 120.570 -0.158 0.000 2.389 189 I HA 0.350 4.500 4.170 -0.033 0.000 0.288 189 I C 0.041 176.004 176.117 -0.257 0.000 0.999 189 I CA -0.296 60.900 61.300 -0.174 0.000 1.129 189 I CB 1.626 39.582 38.000 -0.073 0.000 1.288 189 I HN 0.473 nan 8.210 nan 0.000 0.444 190 T N 6.705 121.014 114.554 -0.407 0.000 2.794 190 T HA 0.414 4.745 4.350 -0.033 0.000 0.280 190 T C 0.068 174.366 174.700 -0.670 0.000 0.987 190 T CA -0.762 60.954 62.100 -0.641 0.000 0.993 190 T CB 1.401 69.651 68.868 -1.030 0.000 0.939 190 T HN 0.346 nan 8.240 nan 0.000 0.449 191 K N 2.833 122.838 120.400 -0.660 0.000 2.389 191 K HA 0.410 4.710 4.320 -0.033 0.000 0.261 191 K C -1.095 175.096 176.600 -0.683 0.000 1.014 191 K CA -0.506 55.355 56.287 -0.709 0.000 0.920 191 K CB 0.855 33.054 32.500 -0.503 0.000 1.149 191 K HN 0.392 nan 8.250 nan 0.000 0.444 192 F N 2.240 121.914 119.950 -0.459 0.000 2.404 192 F HA 0.244 4.751 4.527 -0.033 0.000 0.345 192 F C 0.702 176.287 175.800 -0.359 0.000 1.110 192 F CA -0.624 57.160 58.000 -0.360 0.000 1.130 192 F CB 0.956 39.770 39.000 -0.310 0.000 1.129 192 F HN 0.131 nan 8.300 nan 0.000 0.500 193 K N 3.295 123.583 120.400 -0.186 0.000 2.267 193 K HA 0.480 4.780 4.320 -0.033 0.000 0.282 193 K C -1.083 175.476 176.600 -0.068 0.000 1.078 193 K CA -0.417 55.591 56.287 -0.465 0.000 0.903 193 K CB 1.189 33.128 32.500 -0.936 0.000 1.111 193 K HN 0.330 nan 8.250 nan 0.000 0.475 194 V N 2.892 122.895 119.914 0.149 0.000 2.384 194 V HA 0.349 4.449 4.120 -0.033 0.000 0.287 194 V C 0.205 176.485 176.094 0.311 0.000 1.020 194 V CA -1.019 61.401 62.300 0.201 0.000 0.850 194 V CB 1.331 33.234 31.823 0.133 0.000 0.987 194 V HN 0.848 nan 8.190 nan 0.000 0.436 195 A N 4.350 127.311 122.820 0.236 0.000 2.371 195 A HA 0.422 4.722 4.320 -0.033 0.000 0.257 195 A C 0.422 178.064 177.584 0.098 0.000 1.089 195 A CA -0.369 51.758 52.037 0.150 0.000 0.794 195 A CB 0.196 19.263 19.000 0.112 0.000 1.029 195 A HN 0.909 nan 8.150 nan 0.000 0.488 196 K N 0.750 121.177 120.400 0.044 0.000 2.504 196 K HA 0.218 4.518 4.320 -0.033 0.000 0.278 196 K C 1.118 177.759 176.600 0.068 0.000 1.025 196 K CA 1.284 57.608 56.287 0.062 0.000 1.093 196 K CB -0.308 32.206 32.500 0.024 0.000 0.873 196 K HN 1.705 nan 8.250 nan 0.000 0.483 197 G N 2.268 111.122 108.800 0.089 0.000 2.213 197 G HA2 -0.247 3.693 3.960 -0.033 0.000 0.236 197 G HA3 -0.247 3.693 3.960 -0.033 0.000 0.236 197 G C -0.095 174.853 174.900 0.079 0.000 0.991 197 G CA 0.153 45.299 45.100 0.076 0.000 0.629 197 G HN 0.667 nan 8.290 nan 0.000 0.517 198 S N 1.058 116.811 115.700 0.089 0.000 2.579 198 S HA 0.418 4.868 4.470 -0.033 0.000 0.275 198 S C 0.518 175.172 174.600 0.091 0.000 1.345 198 S CA -0.105 58.140 58.200 0.074 0.000 1.031 198 S CB 0.996 64.241 63.200 0.074 0.000 0.892 198 S HN 0.455 nan 8.310 nan 0.000 0.529 199 K N 1.667 122.100 120.400 0.056 0.000 2.383 199 K HA 0.474 4.774 4.320 -0.033 0.000 0.286 199 K C -0.355 176.320 176.600 0.125 0.000 1.051 199 K CA 0.004 56.347 56.287 0.094 0.000 0.974 199 K CB 0.463 32.954 32.500 -0.014 0.000 0.968 199 K HN 0.653 nan 8.250 nan 0.000 0.475 200 A N 2.045 125.018 122.820 0.254 0.000 2.530 200 A HA 0.554 4.855 4.320 -0.033 0.000 0.297 200 A C -0.810 176.957 177.584 0.304 0.000 1.059 200 A CA -0.649 51.563 52.037 0.292 0.000 0.782 200 A CB 1.505 20.663 19.000 0.263 0.000 1.301 200 A HN 0.701 nan 8.150 nan 0.000 0.394 201 G N 0.497 109.482 108.800 0.308 0.000 2.609 201 G HA2 0.525 4.465 3.960 -0.033 0.000 0.308 201 G HA3 0.525 4.465 3.960 -0.033 0.000 0.308 201 G C -1.134 173.991 174.900 0.375 0.000 1.369 201 G CA -0.489 44.744 45.100 0.221 0.000 0.958 201 G HN 0.935 nan 8.290 nan 0.000 0.499 202 Y N 4.302 124.854 120.300 0.419 0.000 2.539 202 Y HA 0.336 4.863 4.550 -0.039 0.000 0.352 202 Y C 1.373 177.423 175.900 0.251 0.000 1.004 202 Y CA -0.625 57.659 58.100 0.307 0.000 1.278 202 Y CB 0.651 39.259 38.460 0.247 0.000 1.136 202 Y HN 0.524 nan 8.280 nan 0.000 0.528 203 I N 0.645 121.134 120.570 -0.134 0.000 3.974 203 I HA 0.223 4.373 4.170 -0.033 0.000 0.334 203 I C 0.697 176.642 176.117 -0.287 0.000 1.437 203 I CA -0.041 61.189 61.300 -0.117 0.000 1.113 203 I CB 0.283 38.265 38.000 -0.029 0.000 1.063 203 I HN 0.342 nan 8.210 nan 0.000 0.400 204 D N 3.342 123.414 120.400 -0.546 0.000 2.123 204 D HA -0.079 4.541 4.640 -0.033 0.000 0.196 204 D C -0.359 175.744 176.300 -0.329 0.000 0.992 204 D CA 1.610 55.353 54.000 -0.429 0.000 0.833 204 D CB -1.301 39.189 40.800 -0.516 0.000 0.954 204 D HN 0.349 nan 8.370 nan 0.000 0.455 205 P HA -0.029 nan 4.420 nan 0.000 0.222 205 P C 1.434 178.490 177.300 -0.407 0.000 1.147 205 P CA 0.751 63.555 63.100 -0.493 0.000 0.790 205 P CB 0.040 31.128 31.700 -1.020 0.000 0.780 206 I N -2.479 117.885 120.570 -0.343 0.000 2.480 206 I HA -0.028 4.122 4.170 -0.033 0.000 0.251 206 I C 0.993 177.055 176.117 -0.091 0.000 1.124 206 I CA 0.772 61.990 61.300 -0.136 0.000 1.444 206 I CB 0.026 38.006 38.000 -0.033 0.000 1.098 206 I HN -0.099 nan 8.210 nan 0.000 0.428 207 S N -0.468 115.163 115.700 -0.115 0.000 2.614 207 S HA 0.600 5.050 4.470 -0.033 0.000 0.275 207 S C 0.327 174.823 174.600 -0.174 0.000 1.161 207 S CA -0.351 57.790 58.200 -0.099 0.000 0.969 207 S CB 1.687 64.904 63.200 0.029 0.000 1.059 207 S HN 0.161 nan 8.310 nan 0.000 0.482 208 A N 3.675 126.300 122.820 -0.324 0.000 2.168 208 A HA 0.204 4.504 4.320 -0.033 0.000 0.215 208 A C 0.934 178.314 177.584 -0.339 0.000 1.152 208 A CA 0.837 52.659 52.037 -0.358 0.000 0.716 208 A CB -0.616 18.123 19.000 -0.435 0.000 0.794 208 A HN 0.765 nan 8.150 nan 0.000 0.465 209 F N 0.343 120.264 119.950 -0.048 0.000 2.661 209 F HA 0.305 4.811 4.527 -0.034 0.000 0.298 209 F C 1.677 177.448 175.800 -0.049 0.000 1.137 209 F CA -0.360 57.612 58.000 -0.047 0.000 1.454 209 F CB -0.749 38.227 39.000 -0.040 0.000 1.103 209 F HN 0.174 nan 8.300 nan 0.000 0.577 210 A N 0.722 123.587 122.820 0.076 0.000 2.520 210 A HA 0.440 4.740 4.320 -0.033 0.000 0.235 210 A C 1.143 178.718 177.584 -0.016 0.000 1.065 210 A CA 0.267 52.319 52.037 0.025 0.000 0.764 210 A CB -0.467 18.506 19.000 -0.046 0.000 1.002 210 A HN 0.326 nan 8.150 nan 0.000 0.502 211 G N -0.141 108.647 108.800 -0.019 0.000 2.651 211 G HA2 0.417 4.357 3.960 -0.033 0.000 0.260 211 G HA3 0.417 4.357 3.960 -0.033 0.000 0.260 211 G C 0.164 175.016 174.900 -0.080 0.000 1.216 211 G CA -0.370 44.686 45.100 -0.074 0.000 0.913 211 G HN 0.977 nan 8.290 nan 0.000 0.535 212 Q N -0.465 119.278 119.800 -0.095 0.000 2.274 212 Q HA 0.174 4.494 4.340 -0.033 0.000 0.280 212 Q C 0.575 176.571 176.000 -0.006 0.000 1.047 212 Q CA -0.045 55.723 55.803 -0.058 0.000 0.907 212 Q CB -0.109 28.594 28.738 -0.059 0.000 1.171 212 Q HN 0.476 nan 8.270 nan 0.000 0.381 213 L N 2.807 124.034 121.223 0.007 0.000 3.737 213 L HA -0.273 4.047 4.340 -0.033 0.000 0.418 213 L C 0.088 177.019 176.870 0.101 0.000 1.216 213 L CA 0.543 55.450 54.840 0.113 0.000 0.915 213 L CB -1.572 40.595 42.059 0.181 0.000 1.834 213 L HN 0.728 nan 8.230 nan 0.000 0.943 214 E N 1.305 121.481 120.200 -0.039 0.000 2.376 214 E HA 0.236 4.566 4.350 -0.033 0.000 0.266 214 E C 0.094 176.749 176.600 0.091 0.000 1.009 214 E CA -0.230 56.205 56.400 0.058 0.000 0.902 214 E CB 0.568 30.287 29.700 0.031 0.000 0.972 214 E HN 0.145 nan 8.360 nan 0.000 0.439 215 M N 5.551 125.286 119.600 0.226 0.000 2.125 215 M HA 0.248 4.708 4.480 -0.033 0.000 0.321 215 M C -0.896 175.546 176.300 0.236 0.000 0.983 215 M CA -1.012 54.453 55.300 0.276 0.000 0.934 215 M CB 0.996 33.802 32.600 0.343 0.000 1.542 215 M HN 0.529 nan 8.290 nan 0.000 0.424 216 L N 5.141 126.502 121.223 0.230 0.000 2.326 216 L HA 0.583 4.903 4.340 -0.033 0.000 0.278 216 L C -1.103 175.961 176.870 0.323 0.000 1.092 216 L CA -0.002 54.983 54.840 0.242 0.000 0.810 216 L CB 0.692 42.854 42.059 0.171 0.000 1.153 216 L HN 0.621 nan 8.230 nan 0.000 0.439 217 L N 6.302 127.632 121.223 0.178 0.000 2.330 217 L HA 0.635 4.955 4.340 -0.033 0.000 0.271 217 L C -2.108 174.614 176.870 -0.246 0.000 1.013 217 L CA -2.071 52.746 54.840 -0.039 0.000 0.816 217 L CB 1.724 43.706 42.059 -0.128 0.000 1.287 217 L HN 0.505 nan 8.230 nan 0.000 0.435 218 P HA 0.085 nan 4.420 nan 0.000 0.272 218 P C -1.065 176.016 177.300 -0.365 0.000 1.240 218 P CA -0.459 62.145 63.100 -0.827 0.000 0.791 218 P CB 0.496 31.650 31.700 -0.910 0.000 0.978 219 R N 0.422 120.642 120.500 -0.468 0.000 2.637 219 R HA 0.162 4.482 4.340 -0.033 0.000 0.269 219 R C 0.050 176.248 176.300 -0.169 0.000 1.089 219 R CA -0.365 55.447 56.100 -0.480 0.000 1.177 219 R CB -0.510 29.265 30.300 -0.875 0.000 1.091 219 R HN 0.566 nan 8.270 nan 0.000 0.540 220 H N -1.118 117.821 119.070 -0.218 0.000 2.791 220 H HA -0.155 4.381 4.556 -0.033 0.000 0.302 220 H C -1.175 174.041 175.328 -0.187 0.000 1.198 220 H CA 0.942 56.873 56.048 -0.195 0.000 1.145 220 H CB -1.209 28.481 29.762 -0.120 0.000 1.385 220 H HN 0.640 nan 8.280 nan 0.000 0.409 221 S N 0.208 115.795 115.700 -0.188 0.000 2.586 221 S HA 0.439 4.890 4.470 -0.033 0.000 0.274 221 S C 0.403 174.895 174.600 -0.180 0.000 1.281 221 S CA -0.073 58.038 58.200 -0.148 0.000 1.035 221 S CB 1.663 64.795 63.200 -0.114 0.000 0.962 221 S HN 0.392 nan 8.310 nan 0.000 0.512 222 T N 3.263 117.737 114.554 -0.134 0.000 2.823 222 T HA 0.597 4.927 4.350 -0.033 0.000 0.279 222 T C -1.088 173.612 174.700 -0.001 0.000 0.998 222 T CA -0.423 61.576 62.100 -0.168 0.000 0.994 222 T CB 0.451 69.224 68.868 -0.158 0.000 0.960 222 T HN 0.560 nan 8.240 nan 0.000 0.448 223 Y N -0.113 120.176 120.300 -0.020 0.000 2.545 223 Y HA 0.636 5.169 4.550 -0.028 0.000 0.348 223 Y C -0.493 175.468 175.900 0.102 0.000 1.002 223 Y CA -1.386 56.748 58.100 0.058 0.000 1.039 223 Y CB 1.199 39.728 38.460 0.114 0.000 1.271 223 Y HN 0.590 nan 8.280 nan 0.000 0.467 224 H N 3.478 122.664 119.070 0.194 0.000 2.504 224 H HA 0.448 4.984 4.556 -0.034 0.000 0.322 224 H C -1.065 174.359 175.328 0.160 0.000 1.055 224 H CA -0.699 55.414 56.048 0.109 0.000 1.231 224 H CB 1.204 31.001 29.762 0.060 0.000 1.417 224 H HN 0.836 nan 8.280 nan 0.000 0.472 225 I N 5.958 126.415 120.570 -0.189 0.000 2.421 225 I HA -0.083 4.068 4.170 -0.033 0.000 0.291 225 I C 0.843 176.886 176.117 -0.124 0.000 1.089 225 I CA -0.070 61.185 61.300 -0.076 0.000 1.354 225 I CB 0.660 38.642 38.000 -0.030 0.000 1.413 225 I HN 0.627 nan 8.210 nan 0.000 0.513 226 D N 3.994 124.413 120.400 0.032 0.000 2.216 226 D HA 0.011 4.631 4.640 -0.033 0.000 0.208 226 D C 0.154 176.473 176.300 0.032 0.000 0.960 226 D CA 1.121 55.173 54.000 0.088 0.000 0.861 226 D CB 0.281 41.133 40.800 0.088 0.000 0.985 226 D HN 0.501 nan 8.370 nan 0.000 0.493 227 D N -0.999 119.402 120.400 0.002 0.000 2.859 227 D HA 0.396 5.016 4.640 -0.033 0.000 0.223 227 D C -1.318 174.987 176.300 0.008 0.000 1.218 227 D CA -0.425 53.579 54.000 0.007 0.000 0.850 227 D CB 2.090 42.891 40.800 0.002 0.000 1.656 227 D HN -0.270 nan 8.370 nan 0.000 0.484 228 M N 2.939 122.567 119.600 0.047 0.000 2.213 228 M HA 0.457 4.917 4.480 -0.033 0.000 0.286 228 M C -0.936 175.509 176.300 0.242 0.000 1.008 228 M CA -0.711 54.655 55.300 0.111 0.000 0.937 228 M CB 2.346 34.998 32.600 0.086 0.000 1.600 228 M HN 0.356 nan 8.290 nan 0.000 0.450 229 R N 2.802 123.434 120.500 0.220 0.000 2.740 229 R HA 0.801 5.121 4.340 -0.033 0.000 0.273 229 R C -1.888 174.383 176.300 -0.049 0.000 0.998 229 R CA -0.980 55.231 56.100 0.185 0.000 0.900 229 R CB 1.637 31.985 30.300 0.080 0.000 1.223 229 R HN 0.638 nan 8.270 nan 0.000 0.466 230 L N 2.187 123.247 121.223 -0.273 0.000 2.395 230 L HA 0.254 4.574 4.340 -0.033 0.000 0.269 230 L C 0.834 177.599 176.870 -0.176 0.000 1.133 230 L CA -0.527 54.087 54.840 -0.377 0.000 0.812 230 L CB 1.512 43.263 42.059 -0.513 0.000 1.125 230 L HN 0.924 nan 8.230 nan 0.000 0.452 231 S N 0.892 116.505 115.700 -0.146 0.000 2.596 231 S HA 0.072 4.523 4.470 -0.033 0.000 0.260 231 S C 1.143 175.693 174.600 -0.083 0.000 1.336 231 S CA -0.412 57.734 58.200 -0.090 0.000 0.993 231 S CB 1.124 64.281 63.200 -0.073 0.000 0.923 231 S HN 0.608 nan 8.310 nan 0.000 0.567 232 S N 1.396 117.062 115.700 -0.056 0.000 2.370 232 S HA -0.132 4.318 4.470 -0.033 0.000 0.226 232 S C 1.443 176.015 174.600 -0.047 0.000 1.033 232 S CA 1.523 59.695 58.200 -0.045 0.000 1.011 232 S CB -0.706 62.475 63.200 -0.031 0.000 0.852 232 S HN 0.968 nan 8.310 nan 0.000 0.457 233 D N 0.086 120.458 120.400 -0.047 0.000 2.340 233 D HA 0.192 4.812 4.640 -0.033 0.000 0.220 233 D C 1.187 177.454 176.300 -0.054 0.000 1.039 233 D CA 0.741 54.716 54.000 -0.042 0.000 0.866 233 D CB -0.731 40.050 40.800 -0.032 0.000 0.913 233 D HN 0.384 nan 8.370 nan 0.000 0.523 234 G N 0.665 109.416 108.800 -0.081 0.000 2.155 234 G HA2 -0.378 3.562 3.960 -0.033 0.000 0.257 234 G HA3 -0.378 3.562 3.960 -0.033 0.000 0.257 234 G C 0.910 175.751 174.900 -0.099 0.000 0.983 234 G CA 0.536 45.569 45.100 -0.111 0.000 0.676 234 G HN 0.479 nan 8.290 nan 0.000 0.528 235 K N -0.685 119.670 120.400 -0.075 0.000 2.367 235 K HA 0.221 4.521 4.320 -0.033 0.000 0.194 235 K C 1.000 177.567 176.600 -0.055 0.000 1.027 235 K CA 0.381 56.637 56.287 -0.052 0.000 1.075 235 K CB 0.432 32.913 32.500 -0.033 0.000 0.845 235 K HN 0.527 nan 8.250 nan 0.000 0.529 236 Q N 0.312 120.063 119.800 -0.082 0.000 2.421 236 Q HA 0.453 4.773 4.340 -0.033 0.000 0.280 236 Q C -1.153 174.776 176.000 -0.117 0.000 1.085 236 Q CA -0.667 55.090 55.803 -0.076 0.000 0.807 236 Q CB 2.771 31.474 28.738 -0.059 0.000 1.405 236 Q HN 0.030 nan 8.270 nan 0.000 0.419 237 I N 2.364 122.884 120.570 -0.084 0.000 2.377 237 I HA 0.330 4.480 4.170 -0.033 0.000 0.293 237 I C -0.614 175.470 176.117 -0.055 0.000 0.987 237 I CA -0.799 60.463 61.300 -0.063 0.000 1.185 237 I CB 1.129 39.156 38.000 0.044 0.000 1.341 237 I HN 0.359 nan 8.210 nan 0.000 0.455 238 I N 7.494 128.037 120.570 -0.046 0.000 2.328 238 I HA 0.400 4.551 4.170 -0.033 0.000 0.287 238 I C 0.057 176.138 176.117 -0.060 0.000 1.012 238 I CA -0.361 60.902 61.300 -0.062 0.000 1.195 238 I CB 0.836 38.808 38.000 -0.048 0.000 1.350 238 I HN 0.390 nan 8.210 nan 0.000 0.464 239 I N 5.488 125.981 120.570 -0.128 0.000 2.359 239 I HA 0.307 4.457 4.170 -0.033 0.000 0.294 239 I C 0.222 176.205 176.117 -0.222 0.000 0.987 239 I CA -0.261 60.950 61.300 -0.148 0.000 1.225 239 I CB 1.778 39.662 38.000 -0.193 0.000 1.366 239 I HN 0.459 nan 8.210 nan 0.000 0.466 240 T N 5.520 119.974 114.554 -0.166 0.000 2.770 240 T HA 0.696 5.027 4.350 -0.033 0.000 0.283 240 T C -0.310 174.299 174.700 -0.152 0.000 0.988 240 T CA -0.515 61.467 62.100 -0.196 0.000 0.957 240 T CB 1.500 70.289 68.868 -0.131 0.000 0.930 240 T HN 0.710 nan 8.240 nan 0.000 0.443 241 A N 2.591 125.295 122.820 -0.194 0.000 2.454 241 A HA 0.811 5.111 4.320 -0.033 0.000 0.302 241 A C -0.218 177.391 177.584 0.041 0.000 1.079 241 A CA -0.824 51.203 52.037 -0.017 0.000 0.731 241 A CB 1.500 20.517 19.000 0.029 0.000 1.299 241 A HN 0.615 nan 8.150 nan 0.000 0.413 242 T N 2.383 117.024 114.554 0.144 0.000 2.772 242 T HA 0.433 4.763 4.350 -0.033 0.000 0.288 242 T C -0.069 174.741 174.700 0.184 0.000 0.994 242 T CA -0.119 62.044 62.100 0.104 0.000 0.951 242 T CB 0.476 69.397 68.868 0.087 0.000 0.933 242 T HN 0.627 nan 8.240 nan 0.000 0.447 243 M N 4.834 124.516 119.600 0.138 0.000 2.238 243 M HA 0.488 4.948 4.480 -0.033 0.000 0.347 243 M C -0.520 175.833 176.300 0.088 0.000 1.173 243 M CA 0.325 55.689 55.300 0.106 0.000 1.147 243 M CB -0.012 32.580 32.600 -0.014 0.000 1.547 243 M HN 0.619 nan 8.290 nan 0.000 0.455 244 M N 1.693 121.337 119.600 0.073 0.000 2.739 244 M HA 0.689 5.149 4.480 -0.033 0.000 0.284 244 M C 0.686 176.992 176.300 0.010 0.000 1.103 244 M CA -0.766 54.559 55.300 0.042 0.000 0.809 244 M CB 0.952 33.575 32.600 0.038 0.000 1.708 244 M HN 0.757 nan 8.290 nan 0.000 0.481 245 G N -0.125 108.676 108.800 0.001 0.000 2.508 245 G HA2 0.503 4.443 3.960 -0.033 0.000 0.278 245 G HA3 0.503 4.443 3.960 -0.033 0.000 0.278 245 G C -0.319 174.568 174.900 -0.023 0.000 1.389 245 G CA -0.372 44.721 45.100 -0.011 0.000 1.050 245 G HN 0.709 nan 8.290 nan 0.000 0.522 246 T N 0.000 114.547 114.554 -0.011 0.000 3.816 246 T HA 0.000 4.330 4.350 -0.033 0.000 0.228 246 T CA 0.000 62.118 62.100 0.030 0.000 1.349 246 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658