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 3fbb_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIGENL IHASDSEDSA VDEISIWFPE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.911 176.870 0.068 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.087 42.059 0.047 0.000 0.961 2 Q N 3.986 123.840 119.800 0.091 0.000 2.544 2 Q HA 0.713 5.053 4.340 -0.000 0.000 0.291 2 Q C -1.173 174.876 176.000 0.082 0.000 1.068 2 Q CA -1.229 54.618 55.803 0.074 0.000 0.785 2 Q CB 2.606 31.380 28.738 0.060 0.000 1.481 2 Q HN 0.396 nan 8.270 nan 0.000 0.430 3 R N 0.324 120.860 120.500 0.059 0.000 2.664 3 R HA 0.687 5.027 4.340 -0.000 0.000 0.286 3 R C -0.656 175.672 176.300 0.047 0.000 0.967 3 R CA -0.542 55.591 56.100 0.056 0.000 0.933 3 R CB 2.093 32.414 30.300 0.036 0.000 1.146 3 R HN 0.625 nan 8.270 nan 0.000 0.468 4 T N 1.021 115.606 114.554 0.051 0.000 2.883 4 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 4 T C -1.465 173.290 174.700 0.093 0.000 1.117 4 T CA -0.669 61.460 62.100 0.048 0.000 1.006 4 T CB 1.601 70.458 68.868 -0.019 0.000 1.191 4 T HN 0.404 nan 8.240 nan 0.000 0.508 5 L N 3.331 124.625 121.223 0.119 0.000 2.296 5 L HA 0.836 5.176 4.340 -0.000 0.000 0.286 5 L C -1.153 175.810 176.870 0.154 0.000 1.023 5 L CA -0.470 54.477 54.840 0.179 0.000 0.812 5 L CB 1.368 43.603 42.059 0.293 0.000 1.223 5 L HN 0.446 nan 8.230 nan 0.000 0.421 6 V N 6.070 126.079 119.914 0.158 0.000 2.555 6 V HA 0.472 4.591 4.120 -0.000 0.000 0.302 6 V C -0.222 175.911 176.094 0.065 0.000 1.038 6 V CA -0.560 61.822 62.300 0.138 0.000 0.887 6 V CB 1.897 33.869 31.823 0.248 0.000 0.991 6 V HN 0.584 nan 8.190 nan 0.000 0.434 7 L N 5.446 126.705 121.223 0.060 0.000 2.322 7 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 7 L C -0.564 176.314 176.870 0.013 0.000 1.014 7 L CA -0.510 54.273 54.840 -0.095 0.000 0.815 7 L CB 1.968 43.854 42.059 -0.288 0.000 1.247 7 L HN 0.446 nan 8.230 nan 0.000 0.421 8 I N 3.491 124.077 120.570 0.028 0.000 2.297 8 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 8 I C 0.190 176.397 176.117 0.149 0.000 1.033 8 I CA -0.531 60.826 61.300 0.095 0.000 1.253 8 I CB 0.982 39.042 38.000 0.099 0.000 1.396 8 I HN 0.578 nan 8.210 nan 0.000 0.476 9 K N 7.213 127.685 120.400 0.121 0.000 2.107 9 K HA 0.247 4.566 4.320 -0.000 0.000 0.251 9 K C -1.665 175.027 176.600 0.155 0.000 1.012 9 K CA -1.385 54.943 56.287 0.068 0.000 0.920 9 K CB 0.530 33.106 32.500 0.127 0.000 1.033 9 K HN 0.212 nan 8.250 nan 0.000 0.478 10 P HA -0.186 nan 4.420 nan 0.000 0.220 10 P C 0.418 177.851 177.300 0.221 0.000 1.148 10 P CA 1.204 64.311 63.100 0.012 0.000 0.803 10 P CB 0.071 31.574 31.700 -0.329 0.000 0.782 11 D N -0.276 120.304 120.400 0.300 0.000 2.264 11 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 11 D C 1.672 178.091 176.300 0.199 0.000 0.966 11 D CA 1.169 55.355 54.000 0.309 0.000 0.864 11 D CB -0.863 40.151 40.800 0.358 0.000 0.933 11 D HN 0.115 nan 8.370 nan 0.000 0.499 12 A N 0.143 123.069 122.820 0.177 0.000 1.929 12 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 12 A C 1.947 179.504 177.584 -0.044 0.000 1.176 12 A CA 0.654 52.705 52.037 0.023 0.000 0.628 12 A CB -0.898 18.055 19.000 -0.079 0.000 0.816 12 A HN 0.173 nan 8.150 nan 0.000 0.444 13 F N 0.012 120.000 119.950 0.063 0.000 2.163 13 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 13 F C 2.447 178.283 175.800 0.060 0.000 1.094 13 F CA 1.302 59.343 58.000 0.068 0.000 1.290 13 F CB -0.275 38.774 39.000 0.082 0.000 1.017 13 F HN 0.144 nan 8.300 nan 0.000 0.483 14 E N 0.693 121.044 120.200 0.252 0.000 2.118 14 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 14 E C 1.844 178.508 176.600 0.107 0.000 0.992 14 E CA 1.263 57.759 56.400 0.160 0.000 0.804 14 E CB -0.132 29.659 29.700 0.152 0.000 0.741 14 E HN 0.390 nan 8.360 nan 0.000 0.458 15 R N -0.702 119.850 120.500 0.087 0.000 2.393 15 R HA 0.164 4.503 4.340 -0.000 0.000 0.244 15 R C 0.251 176.565 176.300 0.023 0.000 0.920 15 R CA 0.294 56.423 56.100 0.049 0.000 1.076 15 R CB 0.498 30.823 30.300 0.042 0.000 1.119 15 R HN -0.108 nan 8.270 nan 0.000 0.524 16 S N 0.688 116.399 115.700 0.017 0.000 3.682 16 S HA -0.128 4.342 4.470 -0.000 0.000 0.354 16 S C 0.402 174.974 174.600 -0.046 0.000 1.034 16 S CA 0.444 58.634 58.200 -0.016 0.000 1.084 16 S CB -1.278 61.925 63.200 0.005 0.000 0.903 16 S HN 0.396 nan 8.310 nan 0.000 0.470 17 L N -0.536 120.642 121.223 -0.074 0.000 2.808 17 L HA 0.170 4.510 4.340 -0.000 0.000 0.246 17 L C 1.885 178.685 176.870 -0.116 0.000 1.153 17 L CA -0.068 54.730 54.840 -0.070 0.000 0.956 17 L CB 0.208 42.244 42.059 -0.038 0.000 1.270 17 L HN 0.315 nan 8.230 nan 0.000 0.528 18 V N 0.736 120.523 119.914 -0.212 0.000 2.252 18 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 18 V C 2.736 178.754 176.094 -0.126 0.000 1.056 18 V CA 2.322 64.460 62.300 -0.270 0.000 1.022 18 V CB -0.733 30.818 31.823 -0.452 0.000 0.641 18 V HN 0.567 nan 8.190 nan 0.000 0.445 19 A N -0.134 122.633 122.820 -0.089 0.000 1.930 19 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 19 A C 2.187 179.756 177.584 -0.024 0.000 1.175 19 A CA 1.774 53.787 52.037 -0.040 0.000 0.627 19 A CB -0.513 18.469 19.000 -0.030 0.000 0.815 19 A HN 0.582 nan 8.150 nan 0.000 0.443 20 E N 0.549 120.730 120.200 -0.032 0.000 2.097 20 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 20 E C 1.603 178.193 176.600 -0.017 0.000 1.000 20 E CA 1.870 58.258 56.400 -0.021 0.000 0.804 20 E CB -0.411 29.276 29.700 -0.022 0.000 0.740 20 E HN 0.657 nan 8.360 nan 0.000 0.454 21 I N -0.315 120.242 120.570 -0.023 0.000 2.193 21 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 21 I C 2.547 178.665 176.117 0.001 0.000 1.084 21 I CA 1.142 62.434 61.300 -0.014 0.000 1.365 21 I CB -0.299 37.691 38.000 -0.016 0.000 1.064 21 I HN 0.152 nan 8.210 nan 0.000 0.410 22 M N 0.464 120.079 119.600 0.025 0.000 2.144 22 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 22 M C 2.300 178.632 176.300 0.053 0.000 1.067 22 M CA 2.028 57.376 55.300 0.080 0.000 1.095 22 M CB -0.915 31.747 32.600 0.103 0.000 1.365 22 M HN 0.413 nan 8.290 nan 0.000 0.406 23 G N -0.077 108.738 108.800 0.025 0.000 2.421 23 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 23 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 23 G C 1.651 176.555 174.900 0.007 0.000 1.143 23 G CA 0.353 45.464 45.100 0.019 0.000 0.784 23 G HN 0.381 nan 8.290 nan 0.000 0.541 24 R N -0.333 120.163 120.500 -0.005 0.000 2.115 24 R HA 0.163 4.503 4.340 -0.000 0.000 0.230 24 R C 2.412 178.702 176.300 -0.017 0.000 1.111 24 R CA 0.652 56.745 56.100 -0.011 0.000 0.976 24 R CB -0.197 30.092 30.300 -0.017 0.000 0.870 24 R HN 0.386 nan 8.270 nan 0.000 0.445 25 I N 0.048 120.587 120.570 -0.052 0.000 2.333 25 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 25 I C 2.433 178.546 176.117 -0.008 0.000 1.106 25 I CA 1.043 62.276 61.300 -0.113 0.000 1.411 25 I CB -0.245 37.508 38.000 -0.412 0.000 1.082 25 I HN 0.228 nan 8.210 nan 0.000 0.420 26 E N 1.729 121.943 120.200 0.023 0.000 2.085 26 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 26 E C 2.045 178.663 176.600 0.028 0.000 0.994 26 E CA 1.264 57.704 56.400 0.065 0.000 0.801 26 E CB 0.135 29.879 29.700 0.073 0.000 0.743 26 E HN 0.310 nan 8.360 nan 0.000 0.453 27 K N 0.230 120.639 120.400 0.015 0.000 2.283 27 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 27 K C 1.761 178.350 176.600 -0.018 0.000 1.048 27 K CA 0.667 56.953 56.287 -0.002 0.000 0.948 27 K CB 0.019 32.518 32.500 -0.001 0.000 0.742 27 K HN 0.008 nan 8.250 nan 0.000 0.458 28 K N 0.932 121.331 120.400 -0.001 0.000 2.437 28 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 28 K C -0.089 176.371 176.600 -0.234 0.000 1.024 28 K CA 0.080 56.345 56.287 -0.037 0.000 1.148 28 K CB -0.078 32.485 32.500 0.106 0.000 0.860 28 K HN 0.147 nan 8.250 nan 0.000 0.515 29 N N -0.358 118.235 118.700 -0.179 0.000 2.869 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 29 N C -1.139 174.155 175.510 -0.361 0.000 1.104 29 N CA -0.104 52.802 53.050 -0.240 0.000 0.760 29 N CB -0.904 37.428 38.487 -0.259 0.000 1.108 29 N HN 0.030 nan 8.380 nan 0.000 0.555 30 F N 1.220 121.155 119.950 -0.026 0.000 2.379 30 F HA 0.430 4.957 4.527 -0.000 0.000 0.332 30 F C 0.945 176.822 175.800 0.129 0.000 1.096 30 F CA -0.075 57.932 58.000 0.012 0.000 1.105 30 F CB 0.885 39.823 39.000 -0.104 0.000 1.189 30 F HN -0.245 nan 8.300 nan 0.000 0.515 31 K N 3.515 124.140 120.400 0.376 0.000 2.207 31 K HA 0.468 4.788 4.320 -0.000 0.000 0.255 31 K C -0.589 176.173 176.600 0.270 0.000 0.941 31 K CA -0.570 55.877 56.287 0.267 0.000 0.825 31 K CB 2.292 34.870 32.500 0.130 0.000 1.119 31 K HN 0.558 nan 8.250 nan 0.000 0.430 32 I N 2.786 123.426 120.570 0.118 0.000 2.452 32 I HA -0.064 4.106 4.170 -0.000 0.000 0.287 32 I C 1.442 177.502 176.117 -0.095 0.000 1.079 32 I CA -0.143 61.078 61.300 -0.133 0.000 1.387 32 I CB 0.609 38.519 38.000 -0.150 0.000 1.404 32 I HN 0.290 nan 8.210 nan 0.000 0.522 33 V N 4.451 124.277 119.914 -0.147 0.000 2.575 33 V HA 0.008 4.128 4.120 -0.000 0.000 0.242 33 V C 0.751 176.732 176.094 -0.187 0.000 1.045 33 V CA 1.042 63.266 62.300 -0.128 0.000 1.065 33 V CB 0.073 31.822 31.823 -0.123 0.000 0.717 33 V HN 0.906 nan 8.190 nan 0.000 0.467 34 S N -0.805 114.712 115.700 -0.305 0.000 2.596 34 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 34 S C -0.978 173.458 174.600 -0.274 0.000 1.155 34 S CA -0.659 57.344 58.200 -0.328 0.000 0.827 34 S CB 2.665 65.545 63.200 -0.532 0.000 1.130 34 S HN 0.210 nan 8.310 nan 0.000 0.467 35 M N 1.038 120.654 119.600 0.027 0.000 2.373 35 M HA 0.515 4.995 4.480 -0.000 0.000 0.290 35 M C -2.560 173.918 176.300 0.297 0.000 1.143 35 M CA -0.244 55.179 55.300 0.205 0.000 0.949 35 M CB 1.816 34.442 32.600 0.044 0.000 1.756 35 M HN 0.861 nan 8.290 nan 0.000 0.494 36 K N 3.368 123.947 120.400 0.298 0.000 2.427 36 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 36 K C -1.858 174.742 176.600 0.000 0.000 0.931 36 K CA -0.609 55.683 56.287 0.009 0.000 0.793 36 K CB 2.872 35.193 32.500 -0.298 0.000 1.211 36 K HN 0.591 nan 8.250 nan 0.000 0.426 37 F N 2.604 122.424 119.950 -0.216 0.000 2.404 37 F HA 0.422 4.949 4.527 -0.000 0.000 0.354 37 F C -1.377 174.271 175.800 -0.253 0.000 1.122 37 F CA -0.582 57.355 58.000 -0.104 0.000 1.080 37 F CB 0.612 39.595 39.000 -0.029 0.000 1.131 37 F HN 0.449 nan 8.300 nan 0.000 0.471 38 W N 5.453 126.274 121.300 -0.798 0.000 2.318 38 W HA 0.331 4.991 4.660 -0.000 0.000 0.315 38 W C 1.097 176.999 176.519 -1.029 0.000 1.033 38 W CA -0.761 56.186 57.345 -0.664 0.000 1.275 38 W CB 1.301 30.559 29.460 -0.338 0.000 1.250 38 W HN 0.636 nan 8.180 nan 0.000 0.421 39 S N 1.337 116.638 115.700 -0.664 0.000 2.442 39 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 39 S C 0.594 175.037 174.600 -0.263 0.000 1.007 39 S CA 0.793 58.721 58.200 -0.453 0.000 0.965 39 S CB 0.082 63.259 63.200 -0.037 0.000 0.773 39 S HN 0.477 nan 8.310 nan 0.000 0.504 40 K N 0.426 120.736 120.400 -0.149 0.000 2.651 40 K HA 0.533 4.853 4.320 -0.000 0.000 0.259 40 K C -1.172 175.413 176.600 -0.025 0.000 1.017 40 K CA -0.310 55.911 56.287 -0.109 0.000 0.897 40 K CB 1.414 33.870 32.500 -0.074 0.000 1.262 40 K HN 0.214 nan 8.250 nan 0.000 0.460 41 A N 4.849 127.611 122.820 -0.098 0.000 2.477 41 A HA 0.341 4.661 4.320 -0.000 0.000 0.246 41 A C -2.252 175.247 177.584 -0.141 0.000 1.078 41 A CA -0.916 51.021 52.037 -0.168 0.000 0.770 41 A CB -0.371 18.446 19.000 -0.305 0.000 1.011 41 A HN 0.466 nan 8.150 nan 0.000 0.494 42 P HA 0.018 nan 4.420 nan 0.000 0.261 42 P C 0.875 178.076 177.300 -0.166 0.000 1.183 42 P CA 0.077 63.104 63.100 -0.122 0.000 0.761 42 P CB 0.383 32.012 31.700 -0.118 0.000 0.785 43 R N 4.220 124.653 120.500 -0.112 0.000 2.127 43 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 43 R C 1.866 178.103 176.300 -0.105 0.000 1.134 43 R CA 1.783 57.822 56.100 -0.102 0.000 0.975 43 R CB -0.258 30.000 30.300 -0.069 0.000 0.865 43 R HN 0.611 nan 8.270 nan 0.000 0.447 44 N N 0.286 118.918 118.700 -0.113 0.000 2.188 44 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 44 N C 1.681 177.079 175.510 -0.188 0.000 1.018 44 N CA 0.944 53.928 53.050 -0.109 0.000 0.858 44 N CB -0.302 38.129 38.487 -0.093 0.000 0.989 44 N HN 0.095 nan 8.380 nan 0.000 0.426 45 L N 1.530 122.556 121.223 -0.328 0.000 2.012 45 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 45 L C 2.545 179.138 176.870 -0.462 0.000 1.073 45 L CA 1.071 55.550 54.840 -0.602 0.000 0.748 45 L CB -0.929 40.518 42.059 -1.021 0.000 0.891 45 L HN 0.175 nan 8.230 nan 0.000 0.431 46 I N -0.627 119.792 120.570 -0.251 0.000 2.226 46 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 46 I C 2.485 178.656 176.117 0.090 0.000 1.100 46 I CA 1.160 62.448 61.300 -0.021 0.000 1.374 46 I CB -1.063 36.923 38.000 -0.022 0.000 1.057 46 I HN 0.385 nan 8.210 nan 0.000 0.413 47 E N 0.364 120.592 120.200 0.046 0.000 2.058 47 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 47 E C 2.260 178.988 176.600 0.213 0.000 0.997 47 E CA 1.254 57.777 56.400 0.205 0.000 0.801 47 E CB -0.014 29.789 29.700 0.172 0.000 0.746 47 E HN 0.523 nan 8.360 nan 0.000 0.450 48 Q N -0.602 119.223 119.800 0.042 0.000 2.020 48 Q HA -0.247 4.092 4.340 -0.000 0.000 0.202 48 Q C 2.169 178.179 176.000 0.016 0.000 0.982 48 Q CA 1.769 57.570 55.803 -0.004 0.000 0.838 48 Q CB -0.346 28.322 28.738 -0.116 0.000 0.899 48 Q HN 0.433 nan 8.270 nan 0.000 0.423 49 H N -0.541 118.457 119.070 -0.121 0.000 2.357 49 H HA -0.191 4.365 4.556 -0.000 0.000 0.296 49 H C 0.522 175.741 175.328 -0.182 0.000 1.108 49 H CA 1.761 57.706 56.048 -0.171 0.000 1.273 49 H CB -0.002 29.655 29.762 -0.174 0.000 1.367 49 H HN 0.271 nan 8.280 nan 0.000 0.498 50 Y N 0.910 121.355 120.300 0.242 0.000 2.658 50 Y HA 0.089 4.639 4.550 -0.000 0.000 0.276 50 Y C 1.893 178.048 175.900 0.424 0.000 1.167 50 Y CA -0.295 58.013 58.100 0.347 0.000 1.230 50 Y CB 0.246 38.905 38.460 0.332 0.000 1.144 50 Y HN 0.273 nan 8.280 nan 0.000 0.529 51 K N 0.430 121.013 120.400 0.306 0.000 2.144 51 K HA -0.313 4.007 4.320 -0.000 0.000 0.209 51 K C 1.312 177.944 176.600 0.053 0.000 1.047 51 K CA 2.277 58.639 56.287 0.125 0.000 0.927 51 K CB -0.085 32.436 32.500 0.036 0.000 0.716 51 K HN 0.266 nan 8.250 nan 0.000 0.454 52 E N 0.318 120.583 120.200 0.110 0.000 2.401 52 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 52 E C 0.964 177.471 176.600 -0.155 0.000 1.023 52 E CA 0.965 57.343 56.400 -0.036 0.000 0.859 52 E CB 0.061 29.724 29.700 -0.062 0.000 0.780 52 E HN 0.519 nan 8.360 nan 0.000 0.523 53 H N -2.087 117.035 119.070 0.088 0.000 2.755 53 H HA 0.157 4.713 4.556 -0.000 0.000 0.273 53 H C 1.605 176.778 175.328 -0.259 0.000 1.055 53 H CA 0.719 56.806 56.048 0.066 0.000 1.191 53 H CB 0.618 30.597 29.762 0.362 0.000 1.536 53 H HN 0.166 nan 8.280 nan 0.000 0.529 54 S N 0.724 116.092 115.700 -0.553 0.000 2.493 54 S HA -0.153 4.317 4.470 -0.000 0.000 0.243 54 S C 1.505 175.661 174.600 -0.740 0.000 0.991 54 S CA 1.278 58.631 58.200 -1.411 0.000 0.957 54 S CB 0.040 62.672 63.200 -0.948 0.000 0.756 54 S HN 0.206 nan 8.310 nan 0.000 0.521 55 E N 0.312 120.279 120.200 -0.387 0.000 2.526 55 E HA 0.217 4.567 4.350 -0.000 0.000 0.208 55 E C -0.067 176.417 176.600 -0.193 0.000 0.997 55 E CA -0.118 56.140 56.400 -0.237 0.000 0.961 55 E CB 0.298 29.895 29.700 -0.173 0.000 1.030 55 E HN 0.483 nan 8.360 nan 0.000 0.483 56 Q N -0.305 119.339 119.800 -0.260 0.000 2.306 56 Q HA 0.147 4.487 4.340 -0.000 0.000 0.241 56 Q C 1.202 177.018 176.000 -0.306 0.000 0.948 56 Q CA 0.202 55.788 55.803 -0.361 0.000 0.886 56 Q CB 1.407 29.656 28.738 -0.814 0.000 1.227 56 Q HN 0.150 nan 8.270 nan 0.000 0.457 57 S N 0.702 116.287 115.700 -0.193 0.000 2.399 57 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 57 S C 1.506 176.105 174.600 -0.002 0.000 1.022 57 S CA 1.551 59.721 58.200 -0.050 0.000 0.983 57 S CB -0.590 62.624 63.200 0.022 0.000 0.803 57 S HN 0.703 nan 8.310 nan 0.000 0.480 58 Y N -0.374 119.977 120.300 0.085 0.000 2.529 58 Y HA 0.436 4.986 4.550 -0.000 0.000 0.290 58 Y C 1.587 177.519 175.900 0.052 0.000 1.177 58 Y CA -1.343 56.783 58.100 0.044 0.000 1.305 58 Y CB -0.954 37.510 38.460 0.007 0.000 1.047 58 Y HN 0.208 nan 8.280 nan 0.000 0.522 59 F N 1.973 121.809 119.950 -0.190 0.000 2.134 59 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 59 F C 1.839 177.645 175.800 0.009 0.000 1.097 59 F CA 1.909 59.852 58.000 -0.095 0.000 1.264 59 F CB -0.182 38.738 39.000 -0.132 0.000 1.001 59 F HN 0.054 nan 8.300 nan 0.000 0.479 60 N N 0.621 119.292 118.700 -0.047 0.000 2.171 60 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 60 N C 1.416 176.862 175.510 -0.106 0.000 1.021 60 N CA 1.515 54.494 53.050 -0.117 0.000 0.854 60 N CB -0.612 37.885 38.487 0.017 0.000 0.994 60 N HN 0.351 nan 8.380 nan 0.000 0.426 61 D N 1.037 121.422 120.400 -0.025 0.000 2.117 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 61 D C 2.083 178.382 176.300 -0.001 0.000 0.987 61 D CA 0.401 54.402 54.000 0.001 0.000 0.829 61 D CB -0.398 40.420 40.800 0.031 0.000 0.961 61 D HN 0.116 nan 8.370 nan 0.000 0.460 62 L N 0.908 122.115 121.223 -0.027 0.000 2.013 62 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 62 L C 2.227 179.043 176.870 -0.090 0.000 1.073 62 L CA 1.717 56.518 54.840 -0.066 0.000 0.753 62 L CB -0.794 41.168 42.059 -0.162 0.000 0.890 62 L HN 0.060 nan 8.230 nan 0.000 0.432 63 C N -0.172 118.984 119.300 -0.241 0.000 2.440 63 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 63 C C 2.352 177.270 174.990 -0.119 0.000 1.295 63 C CA 0.661 59.545 59.018 -0.223 0.000 1.738 63 C CB -1.161 26.349 27.740 -0.382 0.000 1.987 63 C HN 0.597 nan 8.230 nan 0.000 0.492 64 D N 0.058 120.414 120.400 -0.073 0.000 2.144 64 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 64 D C 1.749 178.060 176.300 0.018 0.000 0.978 64 D CA 0.999 54.982 54.000 -0.028 0.000 0.833 64 D CB -0.509 40.288 40.800 -0.004 0.000 0.961 64 D HN 0.587 nan 8.370 nan 0.000 0.470 65 F N 1.026 120.924 119.950 -0.087 0.000 2.102 65 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 65 F C 2.111 177.872 175.800 -0.064 0.000 1.105 65 F CA 1.104 59.063 58.000 -0.070 0.000 1.239 65 F CB -0.013 38.941 39.000 -0.077 0.000 0.991 65 F HN -0.200 nan 8.300 nan 0.000 0.474 66 M N -0.133 119.247 119.600 -0.367 0.000 2.549 66 M HA -0.052 4.428 4.480 -0.000 0.000 0.260 66 M C 1.563 177.659 176.300 -0.339 0.000 1.076 66 M CA 0.685 55.715 55.300 -0.450 0.000 1.090 66 M CB -0.705 31.797 32.600 -0.164 0.000 1.418 66 M HN 0.146 nan 8.290 nan 0.000 0.486 67 V N -0.214 119.553 119.914 -0.246 0.000 3.578 67 V HA 0.022 4.142 4.120 -0.000 0.000 0.290 67 V C 1.783 177.779 176.094 -0.164 0.000 1.376 67 V CA 0.857 63.047 62.300 -0.182 0.000 1.083 67 V CB 0.081 31.828 31.823 -0.125 0.000 0.911 67 V HN 0.510 nan 8.190 nan 0.000 0.433 68 S N -0.657 114.929 115.700 -0.191 0.000 2.575 68 S HA 0.441 4.911 4.470 -0.000 0.000 0.215 68 S C 0.732 175.261 174.600 -0.117 0.000 0.966 68 S CA 0.417 58.551 58.200 -0.110 0.000 0.911 68 S CB 0.579 63.760 63.200 -0.032 0.000 0.780 68 S HN 0.585 nan 8.310 nan 0.000 0.514 69 G N 0.544 109.228 108.800 -0.194 0.000 2.548 69 G HA2 0.568 4.528 3.960 -0.000 0.000 0.301 69 G HA3 0.568 4.528 3.960 -0.000 0.000 0.301 69 G C -3.595 171.105 174.900 -0.334 0.000 1.349 69 G CA -1.260 43.721 45.100 -0.199 0.000 0.792 69 G HN 0.059 nan 8.290 nan 0.000 0.481 70 P HA 0.456 nan 4.420 nan 0.000 0.270 70 P C -0.264 176.568 177.300 -0.781 0.000 1.223 70 P CA -0.128 62.471 63.100 -0.835 0.000 0.785 70 P CB 0.798 31.710 31.700 -1.313 0.000 0.923 71 I N -1.932 118.300 120.570 -0.565 0.000 2.934 71 I HA 0.628 4.798 4.170 -0.000 0.000 0.306 71 I C -1.183 174.926 176.117 -0.013 0.000 1.110 71 I CA -1.288 59.889 61.300 -0.206 0.000 1.019 71 I CB 2.219 40.056 38.000 -0.271 0.000 1.227 71 I HN 0.076 nan 8.210 nan 0.000 0.434 72 I N 3.110 123.810 120.570 0.216 0.000 2.406 72 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 72 I C -0.224 175.931 176.117 0.063 0.000 0.999 72 I CA -0.448 61.003 61.300 0.251 0.000 1.124 72 I CB 2.214 40.429 38.000 0.358 0.000 1.289 72 I HN 0.775 nan 8.210 nan 0.000 0.441 73 S N 7.226 122.985 115.700 0.098 0.000 2.462 73 S HA 0.796 5.266 4.470 -0.000 0.000 0.294 73 S C -0.627 174.126 174.600 0.256 0.000 1.144 73 S CA -0.666 57.524 58.200 -0.017 0.000 1.088 73 S CB 1.274 64.362 63.200 -0.186 0.000 1.009 73 S HN 0.444 nan 8.310 nan 0.000 0.484 74 I N 2.161 122.821 120.570 0.151 0.000 2.569 74 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 74 I C -1.042 175.006 176.117 -0.116 0.000 1.088 74 I CA -1.183 60.094 61.300 -0.038 0.000 1.047 74 I CB 2.273 40.099 38.000 -0.291 0.000 1.237 74 I HN 0.367 nan 8.210 nan 0.000 0.421 75 V N 6.287 126.020 119.914 -0.302 0.000 2.383 75 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 75 V C -0.669 175.260 176.094 -0.274 0.000 1.036 75 V CA -0.329 61.823 62.300 -0.246 0.000 0.889 75 V CB 0.709 32.324 31.823 -0.347 0.000 0.985 75 V HN 0.441 nan 8.190 nan 0.000 0.459 76 Y N 2.841 123.117 120.300 -0.040 0.000 2.420 76 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 76 Y C 0.360 176.274 175.900 0.024 0.000 1.094 76 Y CA -0.501 57.595 58.100 -0.007 0.000 1.126 76 Y CB 1.846 40.278 38.460 -0.047 0.000 1.217 76 Y HN 0.629 nan 8.280 nan 0.000 0.462 77 E N 1.390 121.767 120.200 0.295 0.000 2.248 77 E HA 0.716 5.066 4.350 -0.000 0.000 0.267 77 E C -0.833 175.984 176.600 0.363 0.000 0.877 77 E CA -0.631 55.910 56.400 0.234 0.000 0.759 77 E CB 1.780 31.556 29.700 0.127 0.000 1.182 77 E HN 0.855 nan 8.360 nan 0.000 0.418 78 G N 1.383 110.399 108.800 0.360 0.000 2.349 78 G HA2 0.143 4.103 3.960 -0.000 0.000 0.294 78 G HA3 0.143 4.103 3.960 -0.000 0.000 0.294 78 G C -1.086 173.988 174.900 0.290 0.000 1.380 78 G CA -0.793 44.506 45.100 0.331 0.000 0.811 78 G HN 0.371 nan 8.290 nan 0.000 0.519 79 T N 1.185 115.825 114.554 0.145 0.000 2.784 79 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 79 T C 0.587 175.413 174.700 0.209 0.000 0.942 79 T CA 1.821 63.991 62.100 0.117 0.000 1.161 79 T CB 0.544 69.426 68.868 0.024 0.000 0.885 79 T HN 1.132 nan 8.240 nan 0.000 0.534 80 D N 2.003 122.496 120.400 0.154 0.000 2.800 80 D HA -0.234 4.406 4.640 -0.000 0.000 0.232 80 D C 1.148 177.532 176.300 0.140 0.000 1.137 80 D CA 0.842 54.917 54.000 0.126 0.000 0.718 80 D CB -1.110 39.753 40.800 0.105 0.000 1.084 80 D HN 0.645 nan 8.370 nan 0.000 0.432 81 A N -0.188 122.719 122.820 0.145 0.000 1.908 81 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 81 A C 2.440 179.893 177.584 -0.219 0.000 1.181 81 A CA 1.563 53.545 52.037 -0.092 0.000 0.627 81 A CB -0.446 18.532 19.000 -0.036 0.000 0.818 81 A HN 0.544 nan 8.150 nan 0.000 0.445 82 I N -0.854 119.667 120.570 -0.081 0.000 2.076 82 I HA -0.252 3.918 4.170 -0.000 0.000 0.237 82 I C 2.926 178.993 176.117 -0.084 0.000 1.059 82 I CA 1.744 62.999 61.300 -0.075 0.000 1.317 82 I CB -0.375 37.612 38.000 -0.021 0.000 1.037 82 I HN 0.450 nan 8.210 nan 0.000 0.398 83 S N 0.650 116.325 115.700 -0.041 0.000 2.348 83 S HA -0.198 4.272 4.470 -0.000 0.000 0.221 83 S C 2.153 176.727 174.600 -0.042 0.000 1.033 83 S CA 1.347 59.530 58.200 -0.028 0.000 1.010 83 S CB -0.128 63.073 63.200 0.003 0.000 0.891 83 S HN 0.214 nan 8.310 nan 0.000 0.442 84 K N 0.761 121.142 120.400 -0.032 0.000 2.063 84 K HA 0.006 4.326 4.320 -0.000 0.000 0.208 84 K C 2.098 178.630 176.600 -0.114 0.000 1.048 84 K CA 1.373 57.658 56.287 -0.002 0.000 0.928 84 K CB -0.621 31.992 32.500 0.188 0.000 0.713 84 K HN 0.512 nan 8.250 nan 0.000 0.442 85 I N 0.554 120.946 120.570 -0.297 0.000 2.439 85 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 85 I C 2.622 178.630 176.117 -0.182 0.000 1.139 85 I CA 0.535 61.637 61.300 -0.330 0.000 1.438 85 I CB -0.116 37.579 38.000 -0.509 0.000 1.085 85 I HN 0.090 nan 8.210 nan 0.000 0.427 86 R N 1.063 121.481 120.500 -0.138 0.000 2.083 86 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 86 R C 2.347 178.613 176.300 -0.057 0.000 1.137 86 R CA 1.607 57.655 56.100 -0.087 0.000 0.951 86 R CB -0.442 29.822 30.300 -0.060 0.000 0.851 86 R HN 0.345 nan 8.270 nan 0.000 0.434 87 R N -0.052 120.420 120.500 -0.046 0.000 2.096 87 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 87 R C 2.286 178.571 176.300 -0.025 0.000 1.127 87 R CA 0.987 57.073 56.100 -0.023 0.000 0.968 87 R CB -0.335 29.960 30.300 -0.007 0.000 0.861 87 R HN 0.053 nan 8.270 nan 0.000 0.440 88 L N 1.324 122.523 121.223 -0.041 0.000 2.046 88 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 88 L C 2.536 179.382 176.870 -0.041 0.000 1.077 88 L CA 1.747 56.564 54.840 -0.039 0.000 0.747 88 L CB -0.646 41.378 42.059 -0.058 0.000 0.896 88 L HN 0.213 nan 8.230 nan 0.000 0.432 89 Q N -0.574 119.193 119.800 -0.054 0.000 2.096 89 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 89 Q C 1.405 177.395 176.000 -0.016 0.000 0.982 89 Q CA 1.317 57.098 55.803 -0.037 0.000 0.850 89 Q CB -0.271 28.439 28.738 -0.046 0.000 0.901 89 Q HN 0.546 nan 8.270 nan 0.000 0.422 90 G N 1.265 110.056 108.800 -0.015 0.000 2.582 90 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.288 90 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.288 90 G C -0.328 174.573 174.900 0.002 0.000 1.247 90 G CA 0.341 45.438 45.100 -0.005 0.000 0.972 90 G HN 0.897 nan 8.290 nan 0.000 0.557 91 N N -2.132 116.569 118.700 0.003 0.000 2.825 91 N HA 0.546 5.286 4.740 -0.000 0.000 0.253 91 N C 0.777 176.287 175.510 -0.000 0.000 1.426 91 N CA -0.390 52.662 53.050 0.004 0.000 0.851 91 N CB 0.414 38.906 38.487 0.007 0.000 1.470 91 N HN 0.481 nan 8.380 nan 0.000 0.517 92 I N 0.027 120.595 120.570 -0.004 0.000 2.800 92 I HA -0.106 4.064 4.170 -0.000 0.000 0.266 92 I C 1.162 177.275 176.117 -0.007 0.000 1.249 92 I CA 0.975 62.270 61.300 -0.008 0.000 1.458 92 I CB -1.306 36.685 38.000 -0.015 0.000 1.093 92 I HN 0.564 nan 8.210 nan 0.000 0.466 93 L N -0.199 121.022 121.223 -0.004 0.000 2.513 93 L HA 0.070 4.410 4.340 -0.000 0.000 0.222 93 L C 0.397 177.266 176.870 -0.002 0.000 1.096 93 L CA 0.430 55.268 54.840 -0.003 0.000 0.857 93 L CB -0.078 41.980 42.059 -0.002 0.000 1.026 93 L HN 0.057 nan 8.230 nan 0.000 0.469 94 T N 1.211 115.764 114.554 -0.002 0.000 2.947 94 T HA 0.344 4.694 4.350 -0.000 0.000 0.337 94 T C -2.455 172.244 174.700 -0.002 0.000 1.139 94 T CA -1.404 60.695 62.100 -0.001 0.000 0.992 94 T CB 1.154 70.022 68.868 -0.000 0.000 1.043 94 T HN -0.198 nan 8.240 nan 0.000 0.498 95 P HA 0.349 nan 4.420 nan 0.000 0.269 95 P C 1.192 178.490 177.300 -0.002 0.000 1.215 95 P CA 0.662 63.761 63.100 -0.002 0.000 0.780 95 P CB 0.485 32.183 31.700 -0.002 0.000 0.898 96 G N -0.000 108.798 108.800 -0.003 0.000 2.232 96 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 96 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 96 G C 0.336 175.234 174.900 -0.003 0.000 0.996 96 G CA 0.350 45.449 45.100 -0.002 0.000 0.626 96 G HN 0.866 nan 8.290 nan 0.000 0.509 97 T N -1.284 113.267 114.554 -0.004 0.000 2.936 97 T HA 0.752 5.102 4.350 -0.000 0.000 0.282 97 T C 1.679 176.375 174.700 -0.007 0.000 1.003 97 T CA -0.177 61.919 62.100 -0.007 0.000 1.005 97 T CB 1.780 70.644 68.868 -0.007 0.000 1.097 97 T HN 0.207 nan 8.240 nan 0.000 0.532 98 I N 0.409 120.972 120.570 -0.011 0.000 2.127 98 I HA -0.154 4.016 4.170 -0.000 0.000 0.241 98 I C 3.094 179.210 176.117 -0.002 0.000 1.075 98 I CA 1.378 62.673 61.300 -0.008 0.000 1.334 98 I CB -0.338 37.654 38.000 -0.012 0.000 1.040 98 I HN 0.662 nan 8.210 nan 0.000 0.405 99 R N 0.554 121.055 120.500 0.001 0.000 2.115 99 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 99 R C 2.396 178.695 176.300 -0.001 0.000 1.111 99 R CA 1.257 57.360 56.100 0.004 0.000 0.976 99 R CB -0.591 29.713 30.300 0.008 0.000 0.870 99 R HN 0.475 nan 8.270 nan 0.000 0.445 100 G N 0.783 109.581 108.800 -0.002 0.000 2.408 100 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 100 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 100 G C 0.839 175.737 174.900 -0.004 0.000 1.150 100 G CA 0.798 45.897 45.100 -0.003 0.000 0.776 100 G HN 0.211 nan 8.290 nan 0.000 0.542 101 D N -0.096 120.302 120.400 -0.003 0.000 2.240 101 D HA 0.093 4.733 4.640 -0.000 0.000 0.206 101 D C 2.327 178.625 176.300 -0.003 0.000 0.963 101 D CA 0.479 54.477 54.000 -0.003 0.000 0.863 101 D CB 0.273 41.070 40.800 -0.004 0.000 0.973 101 D HN 0.342 nan 8.370 nan 0.000 0.501 102 L N -0.581 120.641 121.223 -0.002 0.000 2.781 102 L HA 0.416 4.755 4.340 -0.000 0.000 0.245 102 L C 0.643 177.514 176.870 0.002 0.000 1.118 102 L CA -0.171 54.669 54.840 -0.000 0.000 0.918 102 L CB 0.674 42.733 42.059 0.000 0.000 1.246 102 L HN -0.172 nan 8.230 nan 0.000 0.526 103 A N 0.099 122.919 122.820 -0.000 0.000 2.356 103 A HA 0.634 4.954 4.320 -0.000 0.000 0.323 103 A C -0.238 177.338 177.584 -0.013 0.000 1.119 103 A CA -0.268 51.767 52.037 -0.004 0.000 0.790 103 A CB 1.262 20.262 19.000 0.000 0.000 1.273 103 A HN 0.079 nan 8.150 nan 0.000 0.452 104 N N -0.265 118.422 118.700 -0.023 0.000 2.301 104 N HA 0.198 4.938 4.740 -0.000 0.000 0.247 104 N C -1.445 174.040 175.510 -0.043 0.000 1.347 104 N CA 0.029 53.063 53.050 -0.027 0.000 0.844 104 N CB 0.514 38.988 38.487 -0.022 0.000 1.332 104 N HN 0.734 nan 8.380 nan 0.000 0.494 105 D N -1.202 119.164 120.400 -0.056 0.000 2.756 105 D HA 0.254 4.894 4.640 -0.000 0.000 0.226 105 D C 0.884 177.126 176.300 -0.096 0.000 1.186 105 D CA -0.617 53.332 54.000 -0.085 0.000 0.845 105 D CB 1.296 42.025 40.800 -0.118 0.000 1.610 105 D HN 0.002 nan 8.370 nan 0.000 0.465 106 I N 0.332 120.834 120.570 -0.113 0.000 3.059 106 I HA 0.354 4.524 4.170 -0.000 0.000 0.270 106 I C 1.609 177.613 176.117 -0.188 0.000 1.238 106 I CA 0.573 61.797 61.300 -0.127 0.000 1.478 106 I CB -0.289 37.636 38.000 -0.126 0.000 1.097 106 I HN 0.370 nan 8.210 nan 0.000 0.455 107 G N 0.709 109.367 108.800 -0.237 0.000 2.564 107 G HA2 0.093 4.053 3.960 -0.000 0.000 0.212 107 G HA3 0.093 4.053 3.960 -0.000 0.000 0.212 107 G C 0.530 175.192 174.900 -0.398 0.000 1.199 107 G CA -0.239 44.660 45.100 -0.336 0.000 0.832 107 G HN 0.458 nan 8.290 nan 0.000 0.565 108 E N 1.945 121.872 120.200 -0.455 0.000 1.861 108 E HA 0.148 4.498 4.350 -0.000 0.000 0.263 108 E C -0.467 176.082 176.600 -0.086 0.000 1.137 108 E CA -0.265 55.905 56.400 -0.382 0.000 0.944 108 E CB 0.232 29.686 29.700 -0.410 0.000 1.092 108 E HN 0.539 nan 8.360 nan 0.000 0.420 109 N N 3.917 122.628 118.700 0.019 0.000 2.365 109 N HA 0.121 4.861 4.740 -0.000 0.000 0.257 109 N C 0.605 176.169 175.510 0.090 0.000 1.287 109 N CA -0.373 52.701 53.050 0.040 0.000 0.882 109 N CB 0.116 38.614 38.487 0.018 0.000 1.250 109 N HN 0.476 nan 8.380 nan 0.000 0.507 110 L N -1.835 119.471 121.223 0.139 0.000 3.737 110 L HA -0.280 4.060 4.340 -0.000 0.000 0.370 110 L C 0.020 176.958 176.870 0.114 0.000 0.709 110 L CA 1.719 56.630 54.840 0.119 0.000 2.983 110 L CB -1.003 41.094 42.059 0.063 0.000 0.704 110 L HN 0.460 nan 8.230 nan 0.000 0.728 111 I N -1.156 119.483 120.570 0.114 0.000 2.722 111 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 111 I C -0.697 175.519 176.117 0.165 0.000 1.161 111 I CA -0.667 60.698 61.300 0.109 0.000 1.032 111 I CB 2.020 40.052 38.000 0.054 0.000 1.244 111 I HN 0.184 nan 8.210 nan 0.000 0.421 112 H N 6.365 125.482 119.070 0.078 0.000 2.469 112 H HA 0.854 5.410 4.556 -0.000 0.000 0.342 112 H C -1.372 174.008 175.328 0.086 0.000 1.115 112 H CA -0.249 55.868 56.048 0.114 0.000 1.204 112 H CB 1.822 31.680 29.762 0.160 0.000 1.492 112 H HN 0.708 nan 8.280 nan 0.000 0.499 113 A N 3.369 125.805 122.820 -0.641 0.000 2.414 113 A HA 0.495 4.815 4.320 -0.000 0.000 0.306 113 A C -0.573 176.640 177.584 -0.618 0.000 1.054 113 A CA -0.819 50.910 52.037 -0.514 0.000 0.724 113 A CB 1.213 20.075 19.000 -0.229 0.000 1.267 113 A HN 0.773 nan 8.150 nan 0.000 0.418 114 S N 1.266 116.791 115.700 -0.292 0.000 2.546 114 S HA 0.113 4.583 4.470 -0.000 0.000 0.290 114 S C 0.712 175.278 174.600 -0.057 0.000 1.290 114 S CA 0.640 58.796 58.200 -0.073 0.000 1.069 114 S CB 0.515 63.740 63.200 0.040 0.000 0.846 114 S HN 0.806 nan 8.310 nan 0.000 0.495 115 D N 0.364 120.768 120.400 0.007 0.000 2.350 115 D HA 0.068 4.708 4.640 -0.000 0.000 0.213 115 D C 0.598 176.908 176.300 0.018 0.000 1.031 115 D CA 0.118 54.126 54.000 0.013 0.000 0.861 115 D CB 0.045 40.875 40.800 0.049 0.000 0.926 115 D HN 0.436 nan 8.370 nan 0.000 0.520 116 S N -1.654 114.060 115.700 0.024 0.000 2.643 116 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 116 S C 0.475 175.091 174.600 0.026 0.000 1.166 116 S CA -0.836 57.377 58.200 0.022 0.000 0.815 116 S CB 1.215 64.430 63.200 0.025 0.000 1.139 116 S HN -0.110 nan 8.310 nan 0.000 0.472 117 E N 0.896 121.111 120.200 0.025 0.000 2.077 117 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 117 E C 0.944 177.564 176.600 0.033 0.000 0.989 117 E CA 1.753 58.170 56.400 0.029 0.000 0.800 117 E CB -0.290 29.425 29.700 0.025 0.000 0.746 117 E HN 0.649 nan 8.360 nan 0.000 0.452 118 D N 0.846 121.264 120.400 0.028 0.000 2.084 118 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 118 D C 2.140 178.460 176.300 0.034 0.000 0.990 118 D CA 0.901 54.918 54.000 0.027 0.000 0.826 118 D CB -0.281 40.530 40.800 0.020 0.000 0.971 118 D HN -0.032 nan 8.370 nan 0.000 0.453 119 S N 0.967 116.689 115.700 0.037 0.000 2.380 119 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 119 S C 2.213 176.856 174.600 0.071 0.000 1.050 119 S CA 1.824 60.053 58.200 0.048 0.000 1.100 119 S CB -0.440 62.795 63.200 0.058 0.000 0.984 119 S HN 0.421 nan 8.310 nan 0.000 0.434 120 A N 0.721 123.584 122.820 0.071 0.000 1.865 120 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 120 A C 2.375 180.020 177.584 0.102 0.000 1.191 120 A CA 1.911 54.003 52.037 0.092 0.000 0.623 120 A CB -1.094 17.945 19.000 0.064 0.000 0.826 120 A HN 0.364 nan 8.150 nan 0.000 0.444 121 V N 0.690 120.649 119.914 0.075 0.000 2.287 121 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 121 V C 2.462 178.605 176.094 0.081 0.000 1.053 121 V CA 2.542 64.885 62.300 0.072 0.000 1.027 121 V CB -0.836 31.017 31.823 0.050 0.000 0.646 121 V HN 0.688 nan 8.190 nan 0.000 0.447 122 D N 0.068 120.507 120.400 0.065 0.000 2.092 122 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 122 D C 2.196 178.545 176.300 0.082 0.000 0.994 122 D CA 1.905 55.935 54.000 0.051 0.000 0.828 122 D CB -0.120 40.694 40.800 0.023 0.000 0.963 122 D HN 0.586 nan 8.370 nan 0.000 0.450 123 E N -0.338 119.939 120.200 0.130 0.000 2.106 123 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 123 E C 2.445 179.281 176.600 0.394 0.000 0.984 123 E CA 0.437 56.991 56.400 0.257 0.000 0.806 123 E CB 0.002 29.895 29.700 0.322 0.000 0.750 123 E HN 0.399 nan 8.360 nan 0.000 0.458 124 I N 1.241 122.005 120.570 0.323 0.000 2.264 124 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 124 I C 2.217 178.540 176.117 0.343 0.000 1.111 124 I CA 1.041 62.569 61.300 0.381 0.000 1.382 124 I CB -0.293 37.848 38.000 0.235 0.000 1.060 124 I HN 0.067 nan 8.210 nan 0.000 0.418 125 S N 1.033 116.852 115.700 0.198 0.000 2.382 125 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 125 S C 1.982 176.620 174.600 0.062 0.000 1.027 125 S CA 1.136 59.411 58.200 0.125 0.000 0.991 125 S CB -0.462 62.778 63.200 0.066 0.000 0.823 125 S HN 0.360 nan 8.310 nan 0.000 0.469 126 I N -0.192 120.378 120.570 -0.001 0.000 2.142 126 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 126 I C 2.183 178.079 176.117 -0.368 0.000 1.078 126 I CA 1.494 62.645 61.300 -0.249 0.000 1.343 126 I CB -0.268 37.500 38.000 -0.387 0.000 1.046 126 I HN 0.339 nan 8.210 nan 0.000 0.405 127 W N -0.662 120.636 121.300 -0.002 0.000 2.737 127 W HA 0.089 4.749 4.660 -0.000 0.000 0.262 127 W C 0.463 176.711 176.519 -0.452 0.000 1.282 127 W CA -0.094 57.129 57.345 -0.203 0.000 1.386 127 W CB 0.141 29.471 29.460 -0.217 0.000 1.099 127 W HN -0.116 nan 8.180 nan 0.000 0.621 128 F N -0.154 119.976 119.950 0.300 0.000 2.584 128 F HA 0.314 4.841 4.527 -0.000 0.000 0.328 128 F C -1.874 173.999 175.800 0.123 0.000 1.407 128 F CA -2.282 55.842 58.000 0.207 0.000 1.145 128 F CB 0.527 39.638 39.000 0.185 0.000 1.440 128 F HN -0.285 nan 8.300 nan 0.000 0.580 129 P HA -0.167 nan 4.420 nan 0.000 0.217 129 P C 0.053 177.424 177.300 0.118 0.000 1.148 129 P CA 1.465 64.632 63.100 0.111 0.000 0.828 129 P CB 0.173 31.908 31.700 0.060 0.000 0.783 130 E N 0.000 120.285 120.200 0.142 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.470 56.400 0.117 0.000 0.976 130 E CB 0.000 29.766 29.700 0.110 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440