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 1v8p_1_F DATA FIRST_RESID -10 DATA SEQUENCE PTTENLYFQG AMAVEYLVDA SALYALAAHY DKWIKHREKL AILHLTIYEA DATA SEQUENCE GNALWKEARL GRVDWAAASR HLKKVLSSFK VLEDPPLDEV LRVAVERGLT DATA SEQUENCE FYDASYAYVA ESSGLVLVTQ DRELLAKTKG AIDVETLLVR LAAQ 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 -10 P HA 0.000 nan 4.420 nan 0.000 0.216 -10 P C 0.000 177.306 177.300 0.010 0.000 1.155 -10 P CA 0.000 63.111 63.100 0.019 0.000 0.800 -10 P CB 0.000 31.762 31.700 0.103 0.000 0.726 -9 T N 0.049 114.591 114.554 -0.020 0.000 4.054 -9 T HA 0.325 4.675 4.350 -0.000 0.000 0.353 -9 T C -0.417 174.260 174.700 -0.039 0.000 0.979 -9 T CA 0.280 62.374 62.100 -0.011 0.000 1.047 -9 T CB 1.127 70.009 68.868 0.024 0.000 1.121 -9 T HN 0.203 nan 8.240 nan 0.000 0.469 -8 T N 4.519 119.049 114.554 -0.041 0.000 2.972 -8 T HA 0.051 4.401 4.350 -0.000 0.000 0.245 -8 T C 0.727 175.410 174.700 -0.029 0.000 0.977 -8 T CA 0.411 62.482 62.100 -0.048 0.000 1.266 -8 T CB -0.380 68.463 68.868 -0.042 0.000 0.985 -8 T HN 0.626 nan 8.240 nan 0.000 0.605 -7 E N 2.572 122.753 120.200 -0.031 0.000 2.969 -7 E HA 0.161 4.511 4.350 -0.000 0.000 0.213 -7 E C -0.529 176.070 176.600 -0.002 0.000 1.107 -7 E CA -0.797 55.602 56.400 -0.001 0.000 1.007 -7 E CB 0.265 29.979 29.700 0.022 0.000 1.326 -7 E HN 0.231 nan 8.360 nan 0.000 0.432 -6 N N 2.761 121.462 118.700 0.001 0.000 2.411 -6 N HA -0.019 4.721 4.740 -0.000 0.000 0.282 -6 N C 0.464 176.011 175.510 0.061 0.000 1.322 -6 N CA 0.383 53.445 53.050 0.019 0.000 0.943 -6 N CB 0.642 39.142 38.487 0.020 0.000 1.266 -6 N HN 0.572 nan 8.380 nan 0.000 0.486 -5 L N 2.157 123.408 121.223 0.047 0.000 2.607 -5 L HA 0.038 4.378 4.340 -0.000 0.000 0.228 -5 L C 2.658 179.563 176.870 0.058 0.000 1.123 -5 L CA -0.036 54.839 54.840 0.058 0.000 0.890 -5 L CB -0.690 41.397 42.059 0.047 0.000 1.103 -5 L HN 0.532 nan 8.230 nan 0.000 0.468 -4 Y N 0.646 120.983 120.300 0.062 0.000 2.128 -4 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 -4 Y C 1.308 177.271 175.900 0.105 0.000 1.154 -4 Y CA 0.888 59.026 58.100 0.064 0.000 1.149 -4 Y CB -0.856 37.636 38.460 0.053 0.000 0.976 -4 Y HN 0.165 nan 8.280 nan 0.000 0.505 -3 F N 1.711 121.657 119.950 -0.007 0.000 2.529 -3 F HA 0.404 4.931 4.527 -0.000 0.000 0.365 -3 F C 0.580 176.382 175.800 0.004 0.000 1.102 -3 F CA -0.351 57.648 58.000 -0.003 0.000 1.271 -3 F CB 0.145 39.142 39.000 -0.005 0.000 1.120 -3 F HN 0.492 nan 8.300 nan 0.000 0.579 -2 Q N 3.870 123.285 119.800 -0.640 0.000 2.330 -2 Q HA 0.072 4.412 4.340 -0.000 0.000 0.321 -2 Q C -0.052 175.837 176.000 -0.184 0.000 1.300 -2 Q CA 1.031 56.561 55.803 -0.455 0.000 0.765 -2 Q CB -1.443 27.092 28.738 -0.339 0.000 0.998 -2 Q HN 1.505 nan 8.270 nan 0.000 0.329 -1 G N -0.427 108.284 108.800 -0.148 0.000 2.462 -1 G HA2 0.414 4.374 3.960 -0.000 0.000 0.124 -1 G HA3 0.414 4.374 3.960 -0.000 0.000 0.124 -1 G C 0.039 174.919 174.900 -0.035 0.000 1.062 -1 G CA 0.153 45.215 45.100 -0.064 0.000 0.764 -1 G HN 1.954 nan 8.290 nan 0.000 0.485 0 A N -2.217 120.578 122.820 -0.042 0.000 2.435 0 A HA 0.592 4.912 4.320 -0.000 0.000 0.686 0 A C 0.836 178.433 177.584 0.022 0.000 0.138 0 A CA 1.418 53.453 52.037 -0.003 0.000 0.024 0 A CB -1.203 17.805 19.000 0.015 0.000 3.974 0 A HN 2.433 nan 8.150 nan 0.000 0.548 1 M N -0.083 119.548 119.600 0.051 0.000 2.112 1 M HA 0.802 5.282 4.480 -0.000 0.000 0.397 1 M C 1.552 177.893 176.300 0.068 0.000 0.854 1 M CA 1.378 56.733 55.300 0.091 0.000 1.097 1 M CB -0.922 31.797 32.600 0.197 0.000 2.136 1 M HN 2.704 nan 8.290 nan 0.000 0.720 2 A N 0.468 123.320 122.820 0.055 0.000 2.235 2 A HA 0.517 4.837 4.320 -0.000 0.000 0.208 2 A C 0.856 178.464 177.584 0.040 0.000 1.172 2 A CA 0.524 52.588 52.037 0.045 0.000 0.786 2 A CB -0.683 18.345 19.000 0.047 0.000 0.804 2 A HN 0.730 nan 8.150 nan 0.000 0.479 3 V N 0.676 120.614 119.914 0.039 0.000 2.572 3 V HA 0.072 4.192 4.120 -0.000 0.000 0.291 3 V C 0.854 176.936 176.094 -0.019 0.000 1.039 3 V CA 0.541 62.865 62.300 0.040 0.000 1.055 3 V CB 0.922 32.774 31.823 0.049 0.000 0.969 3 V HN 0.653 nan 8.190 nan 0.000 0.482 4 E N 2.523 122.686 120.200 -0.061 0.000 2.508 4 E HA 0.218 4.568 4.350 -0.000 0.000 0.217 4 E C -1.105 175.165 176.600 -0.550 0.000 0.896 4 E CA 0.111 56.314 56.400 -0.328 0.000 1.118 4 E CB 0.947 30.360 29.700 -0.478 0.000 1.133 4 E HN 0.744 nan 8.360 nan 0.000 0.526 5 Y N 0.338 120.657 120.300 0.032 0.000 2.457 5 Y HA 0.388 4.938 4.550 -0.000 0.000 0.343 5 Y C -0.804 175.126 175.900 0.050 0.000 0.994 5 Y CA -1.219 56.900 58.100 0.030 0.000 1.031 5 Y CB 1.608 40.080 38.460 0.020 0.000 1.246 5 Y HN -0.108 nan 8.280 nan 0.000 0.449 6 L N 4.333 125.671 121.223 0.192 0.000 2.272 6 L HA 0.715 5.055 4.340 -0.000 0.000 0.289 6 L C -1.128 175.832 176.870 0.150 0.000 1.032 6 L CA -0.571 54.362 54.840 0.156 0.000 0.810 6 L CB 0.818 42.958 42.059 0.134 0.000 1.205 6 L HN 0.454 nan 8.230 nan 0.000 0.422 7 V N 4.613 124.588 119.914 0.103 0.000 2.472 7 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 7 V C -0.239 175.850 176.094 -0.009 0.000 1.037 7 V CA -0.733 61.559 62.300 -0.013 0.000 0.908 7 V CB 1.530 33.259 31.823 -0.156 0.000 0.985 7 V HN 0.879 nan 8.190 nan 0.000 0.454 8 D N 3.657 123.966 120.400 -0.152 0.000 2.494 8 D HA 0.537 5.177 4.640 -0.000 0.000 0.259 8 D C 1.027 177.180 176.300 -0.245 0.000 1.109 8 D CA -0.126 53.644 54.000 -0.383 0.000 1.040 8 D CB 1.751 41.974 40.800 -0.961 0.000 1.175 8 D HN 0.456 nan 8.370 nan 0.000 0.584 9 A N 0.440 123.125 122.820 -0.225 0.000 1.883 9 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 9 A C 2.135 179.686 177.584 -0.055 0.000 1.186 9 A CA 3.057 55.040 52.037 -0.091 0.000 0.624 9 A CB -1.345 17.616 19.000 -0.064 0.000 0.822 9 A HN 0.707 nan 8.150 nan 0.000 0.444 10 S N 0.080 115.711 115.700 -0.116 0.000 2.382 10 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 10 S C 2.072 176.666 174.600 -0.011 0.000 1.027 10 S CA 1.383 59.545 58.200 -0.064 0.000 0.991 10 S CB -0.674 62.468 63.200 -0.098 0.000 0.823 10 S HN 0.900 nan 8.310 nan 0.000 0.469 11 A N 2.799 125.573 122.820 -0.076 0.000 1.841 11 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 11 A C 2.262 179.802 177.584 -0.072 0.000 1.195 11 A CA 1.329 53.319 52.037 -0.078 0.000 0.611 11 A CB -1.056 17.870 19.000 -0.124 0.000 0.835 11 A HN 0.473 nan 8.150 nan 0.000 0.443 12 L N -1.366 119.780 121.223 -0.128 0.000 2.021 12 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 12 L C 2.297 179.154 176.870 -0.022 0.000 1.074 12 L CA 2.616 57.350 54.840 -0.175 0.000 0.760 12 L CB -1.360 40.552 42.059 -0.245 0.000 0.889 12 L HN 0.530 nan 8.230 nan 0.000 0.433 13 Y N 0.425 120.684 120.300 -0.068 0.000 2.069 13 Y HA -0.324 4.226 4.550 0.000 0.000 0.278 13 Y C 2.675 178.603 175.900 0.047 0.000 1.175 13 Y CA 2.572 60.669 58.100 -0.004 0.000 1.134 13 Y CB -0.662 37.794 38.460 -0.007 0.000 0.965 13 Y HN 0.344 nan 8.280 nan 0.000 0.498 14 A N -0.351 122.572 122.820 0.171 0.000 1.877 14 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 14 A C 2.262 179.973 177.584 0.213 0.000 1.186 14 A CA 1.706 53.843 52.037 0.167 0.000 0.620 14 A CB -1.223 17.865 19.000 0.147 0.000 0.822 14 A HN 0.504 nan 8.150 nan 0.000 0.443 15 L N -0.478 120.825 121.223 0.133 0.000 2.263 15 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 15 L C 2.925 180.073 176.870 0.462 0.000 1.111 15 L CA 0.756 55.698 54.840 0.170 0.000 0.773 15 L CB -0.505 41.374 42.059 -0.300 0.000 0.906 15 L HN 0.471 nan 8.230 nan 0.000 0.439 16 A N 0.015 123.001 122.820 0.277 0.000 2.024 16 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 16 A C 2.146 179.946 177.584 0.360 0.000 1.164 16 A CA 1.639 53.853 52.037 0.294 0.000 0.643 16 A CB -0.441 18.555 19.000 -0.006 0.000 0.806 16 A HN 0.390 nan 8.150 nan 0.000 0.451 17 A N -1.918 121.024 122.820 0.203 0.000 2.462 17 A HA 0.331 4.651 4.320 -0.000 0.000 0.261 17 A C 0.728 178.160 177.584 -0.254 0.000 1.323 17 A CA -0.089 51.942 52.037 -0.010 0.000 0.913 17 A CB -0.283 18.631 19.000 -0.143 0.000 1.028 17 A HN 0.548 nan 8.150 nan 0.000 0.511 18 H N -2.966 116.326 119.070 0.370 0.000 3.124 18 H HA 0.044 4.600 4.556 -0.000 0.000 0.250 18 H C 0.760 176.211 175.328 0.204 0.000 1.184 18 H CA -0.411 55.831 56.048 0.324 0.000 1.013 18 H CB -0.270 29.717 29.762 0.375 0.000 1.891 18 H HN 0.523 nan 8.280 nan 0.000 0.687 19 Y N 2.955 123.294 120.300 0.065 0.000 2.024 19 Y HA -0.429 4.121 4.550 -0.000 0.000 0.257 19 Y C 1.835 177.240 175.900 -0.825 0.000 1.233 19 Y CA 2.602 60.374 58.100 -0.546 0.000 1.087 19 Y CB -0.016 38.314 38.460 -0.217 0.000 0.905 19 Y HN 0.207 nan 8.280 nan 0.000 0.503 20 D N -0.194 120.064 120.400 -0.235 0.000 2.104 20 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 20 D C 1.981 178.141 176.300 -0.234 0.000 0.994 20 D CA 1.931 55.797 54.000 -0.224 0.000 0.830 20 D CB -0.426 40.350 40.800 -0.039 0.000 0.959 20 D HN 0.482 nan 8.370 nan 0.000 0.452 21 K N 0.242 120.594 120.400 -0.080 0.000 2.286 21 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 21 K C 1.808 178.490 176.600 0.136 0.000 1.045 21 K CA 1.129 57.453 56.287 0.062 0.000 0.935 21 K CB -0.058 32.552 32.500 0.183 0.000 0.737 21 K HN 0.518 nan 8.250 nan 0.000 0.460 22 W N -1.783 119.519 121.300 0.004 0.000 2.413 22 W HA 0.224 4.884 4.660 0.000 0.000 0.288 22 W C 1.025 177.475 176.519 -0.115 0.000 0.958 22 W CA -0.500 56.855 57.345 0.017 0.000 1.333 22 W CB -0.622 28.822 29.460 -0.027 0.000 1.002 22 W HN -0.172 nan 8.180 nan 0.000 0.562 23 I N 3.530 123.592 120.570 -0.847 0.000 2.185 23 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 23 I C 2.209 178.099 176.117 -0.378 0.000 1.088 23 I CA 1.919 62.686 61.300 -0.889 0.000 1.347 23 I CB -0.238 37.018 38.000 -1.240 0.000 1.041 23 I HN -0.140 nan 8.210 nan 0.000 0.415 24 K N -0.787 119.416 120.400 -0.328 0.000 2.442 24 K HA -0.115 4.205 4.320 -0.000 0.000 0.198 24 K C 1.457 177.864 176.600 -0.322 0.000 1.042 24 K CA 0.822 56.919 56.287 -0.317 0.000 0.958 24 K CB -0.247 32.029 32.500 -0.373 0.000 0.766 24 K HN 0.551 nan 8.250 nan 0.000 0.474 25 H N 0.559 119.619 119.070 -0.017 0.000 2.551 25 H HA 0.068 4.624 4.556 0.000 0.000 0.271 25 H C 1.663 177.015 175.328 0.041 0.000 0.984 25 H CA 0.252 56.322 56.048 0.036 0.000 1.164 25 H CB 0.329 30.135 29.762 0.074 0.000 1.437 25 H HN 0.258 nan 8.280 nan 0.000 0.550 26 R N 1.678 122.228 120.500 0.083 0.000 2.196 26 R HA -0.224 4.116 4.340 -0.000 0.000 0.259 26 R C 1.624 177.930 176.300 0.008 0.000 1.154 26 R CA 2.058 58.155 56.100 -0.004 0.000 0.976 26 R CB -0.703 29.545 30.300 -0.087 0.000 0.888 26 R HN 0.349 nan 8.270 nan 0.000 0.453 27 E N 1.907 122.128 120.200 0.034 0.000 2.396 27 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 27 E C 0.943 177.594 176.600 0.085 0.000 1.023 27 E CA 1.385 57.814 56.400 0.048 0.000 0.857 27 E CB -0.095 29.630 29.700 0.040 0.000 0.775 27 E HN 0.585 nan 8.360 nan 0.000 0.525 28 K N 0.005 120.485 120.400 0.132 0.000 2.374 28 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 28 K C -0.157 176.590 176.600 0.245 0.000 1.023 28 K CA -0.173 56.226 56.287 0.187 0.000 1.103 28 K CB 0.513 33.174 32.500 0.268 0.000 0.848 28 K HN 0.021 nan 8.250 nan 0.000 0.528 29 L N 0.742 122.077 121.223 0.186 0.000 2.322 29 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 29 L C -0.166 176.887 176.870 0.305 0.000 1.014 29 L CA -0.702 54.288 54.840 0.251 0.000 0.815 29 L CB 1.040 43.210 42.059 0.184 0.000 1.247 29 L HN -0.093 nan 8.230 nan 0.000 0.421 30 A N 4.239 127.242 122.820 0.304 0.000 2.479 30 A HA 0.974 5.294 4.320 -0.000 0.000 0.296 30 A C -0.509 177.173 177.584 0.164 0.000 1.121 30 A CA -0.486 51.693 52.037 0.237 0.000 0.743 30 A CB 2.300 21.377 19.000 0.128 0.000 1.323 30 A HN 0.709 nan 8.150 nan 0.000 0.415 31 I N -2.131 118.485 120.570 0.077 0.000 3.457 31 I HA 0.766 4.936 4.170 -0.000 0.000 0.307 31 I C -1.274 174.822 176.117 -0.034 0.000 1.138 31 I CA -1.201 60.096 61.300 -0.005 0.000 0.974 31 I CB 1.653 39.578 38.000 -0.125 0.000 1.324 31 I HN 0.526 nan 8.210 nan 0.000 0.485 32 L N 0.719 121.914 121.223 -0.047 0.000 2.313 32 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 32 L C 1.250 178.087 176.870 -0.055 0.000 1.010 32 L CA -0.918 53.863 54.840 -0.098 0.000 0.814 32 L CB 1.271 43.207 42.059 -0.206 0.000 1.304 32 L HN 0.593 nan 8.230 nan 0.000 0.441 33 H N 0.657 119.769 119.070 0.069 0.000 2.422 33 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 33 H C 1.934 177.405 175.328 0.238 0.000 1.098 33 H CA 1.489 57.621 56.048 0.141 0.000 1.315 33 H CB 0.396 30.260 29.762 0.170 0.000 1.382 33 H HN 0.479 nan 8.280 nan 0.000 0.523 34 L N 0.826 122.231 121.223 0.303 0.000 2.079 34 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 34 L C 2.038 179.086 176.870 0.297 0.000 1.081 34 L CA 1.470 56.499 54.840 0.316 0.000 0.752 34 L CB -0.425 41.754 42.059 0.201 0.000 0.896 34 L HN 0.253 nan 8.230 nan 0.000 0.433 35 T N 0.421 115.105 114.554 0.217 0.000 2.759 35 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 35 T C 1.840 176.577 174.700 0.061 0.000 1.042 35 T CA 1.782 63.979 62.100 0.161 0.000 1.140 35 T CB -0.334 68.590 68.868 0.093 0.000 0.864 35 T HN 0.348 nan 8.240 nan 0.000 0.455 36 I N -0.128 120.441 120.570 -0.001 0.000 2.163 36 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 36 I C 2.202 178.213 176.117 -0.178 0.000 1.085 36 I CA 1.709 62.920 61.300 -0.148 0.000 1.347 36 I CB -0.574 37.234 38.000 -0.320 0.000 1.044 36 I HN 0.252 nan 8.210 nan 0.000 0.408 37 Y N 1.087 121.414 120.300 0.045 0.000 2.242 37 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 37 Y C 2.591 178.488 175.900 -0.005 0.000 1.137 37 Y CA 1.176 59.285 58.100 0.015 0.000 1.181 37 Y CB -0.480 37.980 38.460 0.001 0.000 0.989 37 Y HN 0.174 nan 8.280 nan 0.000 0.527 38 E N 0.062 120.336 120.200 0.124 0.000 2.072 38 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 38 E C 2.450 179.079 176.600 0.049 0.000 0.985 38 E CA 0.846 57.267 56.400 0.036 0.000 0.801 38 E CB -0.279 29.425 29.700 0.005 0.000 0.750 38 E HN 0.458 nan 8.360 nan 0.000 0.452 39 A N 1.337 124.202 122.820 0.075 0.000 1.877 39 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 39 A C 2.443 180.132 177.584 0.175 0.000 1.186 39 A CA 1.845 53.973 52.037 0.151 0.000 0.620 39 A CB -1.278 17.798 19.000 0.126 0.000 0.822 39 A HN 0.365 nan 8.150 nan 0.000 0.443 40 G N -0.244 108.624 108.800 0.113 0.000 2.421 40 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.216 40 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.216 40 G C 1.557 176.567 174.900 0.182 0.000 1.171 40 G CA 1.050 46.229 45.100 0.131 0.000 0.775 40 G HN 0.605 nan 8.290 nan 0.000 0.543 41 N N 1.178 119.969 118.700 0.151 0.000 2.205 41 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 41 N C 2.460 178.116 175.510 0.244 0.000 1.015 41 N CA 1.236 54.416 53.050 0.216 0.000 0.862 41 N CB -0.134 38.427 38.487 0.124 0.000 0.986 41 N HN 0.270 nan 8.380 nan 0.000 0.429 42 A N 1.308 124.193 122.820 0.108 0.000 1.930 42 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 42 A C 2.301 179.926 177.584 0.068 0.000 1.175 42 A CA 0.561 52.585 52.037 -0.022 0.000 0.627 42 A CB -0.556 18.272 19.000 -0.288 0.000 0.815 42 A HN 0.355 nan 8.150 nan 0.000 0.443 43 L N -1.915 119.442 121.223 0.223 0.000 2.109 43 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 43 L C 2.399 179.375 176.870 0.176 0.000 1.086 43 L CA 1.401 56.395 54.840 0.257 0.000 0.760 43 L CB -0.315 41.922 42.059 0.296 0.000 0.910 43 L HN 0.772 nan 8.230 nan 0.000 0.437 44 W N 1.519 122.833 121.300 0.023 0.000 2.335 44 W HA -0.269 4.390 4.660 -0.000 0.000 0.311 44 W C 2.328 178.805 176.519 -0.070 0.000 1.213 44 W CA 1.774 59.090 57.345 -0.049 0.000 1.274 44 W CB -0.179 29.255 29.460 -0.044 0.000 1.148 44 W HN -0.080 nan 8.180 nan 0.000 0.498 45 K N -0.068 120.125 120.400 -0.344 0.000 2.147 45 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 45 K C 1.863 178.245 176.600 -0.363 0.000 1.049 45 K CA 1.855 57.811 56.287 -0.551 0.000 0.936 45 K CB -0.296 32.043 32.500 -0.269 0.000 0.722 45 K HN 0.334 nan 8.250 nan 0.000 0.446 46 E N 0.600 120.691 120.200 -0.182 0.000 2.107 46 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 46 E C 2.104 178.630 176.600 -0.124 0.000 0.982 46 E CA 0.790 57.134 56.400 -0.093 0.000 0.809 46 E CB -0.058 29.660 29.700 0.031 0.000 0.756 46 E HN 0.296 nan 8.360 nan 0.000 0.459 47 A N 1.998 124.714 122.820 -0.173 0.000 1.845 47 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 47 A C 2.121 179.498 177.584 -0.344 0.000 1.195 47 A CA 1.152 53.029 52.037 -0.266 0.000 0.616 47 A CB -0.406 18.308 19.000 -0.477 0.000 0.832 47 A HN 0.012 nan 8.150 nan 0.000 0.443 48 R N -0.534 119.663 120.500 -0.505 0.000 2.185 48 R HA -0.078 4.262 4.340 -0.000 0.000 0.247 48 R C 1.349 177.473 176.300 -0.294 0.000 1.159 48 R CA 1.055 56.869 56.100 -0.478 0.000 0.988 48 R CB -0.697 29.129 30.300 -0.790 0.000 0.871 48 R HN 0.590 nan 8.270 nan 0.000 0.458 49 L N -0.523 120.553 121.223 -0.246 0.000 2.685 49 L HA 0.146 4.486 4.340 -0.000 0.000 0.233 49 L C 1.025 177.845 176.870 -0.084 0.000 1.173 49 L CA 0.451 55.201 54.840 -0.150 0.000 0.961 49 L CB 0.340 42.317 42.059 -0.136 0.000 1.217 49 L HN 0.397 nan 8.230 nan 0.000 0.478 50 G N 0.368 109.125 108.800 -0.072 0.000 2.195 50 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.224 50 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.224 50 G C 0.506 175.431 174.900 0.041 0.000 0.990 50 G CA -0.187 44.906 45.100 -0.011 0.000 0.639 50 G HN 0.373 nan 8.290 nan 0.000 0.514 51 R N 0.936 121.465 120.500 0.049 0.000 2.486 51 R HA 0.319 4.659 4.340 -0.000 0.000 0.303 51 R C 1.711 178.144 176.300 0.222 0.000 0.958 51 R CA 0.563 56.733 56.100 0.117 0.000 1.077 51 R CB 0.456 30.834 30.300 0.130 0.000 0.921 51 R HN 0.131 nan 8.270 nan 0.000 0.406 52 V N 3.418 123.425 119.914 0.155 0.000 2.379 52 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 52 V C 1.290 177.436 176.094 0.087 0.000 1.044 52 V CA 2.114 64.498 62.300 0.140 0.000 1.036 52 V CB -0.461 31.399 31.823 0.062 0.000 0.664 52 V HN 0.908 nan 8.190 nan 0.000 0.453 53 D N -0.029 120.405 120.400 0.057 0.000 2.434 53 D HA -0.107 4.533 4.640 -0.000 0.000 0.232 53 D C 1.776 178.070 176.300 -0.010 0.000 1.166 53 D CA -0.243 53.732 54.000 -0.043 0.000 0.830 53 D CB -0.774 40.008 40.800 -0.029 0.000 0.960 53 D HN 0.740 nan 8.370 nan 0.000 0.497 54 W N 1.284 122.603 121.300 0.031 0.000 2.290 54 W HA -0.310 4.350 4.660 0.000 0.000 0.318 54 W C 1.482 178.033 176.519 0.053 0.000 1.248 54 W CA 1.466 58.840 57.345 0.048 0.000 1.263 54 W CB -1.378 28.114 29.460 0.053 0.000 1.147 54 W HN 0.115 nan 8.180 nan 0.000 0.494 55 A N 1.885 124.396 122.820 -0.515 0.000 1.877 55 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 55 A C 2.414 179.898 177.584 -0.167 0.000 1.186 55 A CA 3.189 54.947 52.037 -0.466 0.000 0.620 55 A CB -1.279 17.161 19.000 -0.935 0.000 0.822 55 A HN 0.434 nan 8.150 nan 0.000 0.443 56 A N -0.252 122.463 122.820 -0.176 0.000 1.898 56 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 56 A C 2.509 180.092 177.584 -0.001 0.000 1.181 56 A CA 2.056 54.041 52.037 -0.087 0.000 0.620 56 A CB -1.015 17.925 19.000 -0.099 0.000 0.819 56 A HN 1.067 nan 8.150 nan 0.000 0.442 57 A N 0.471 123.313 122.820 0.037 0.000 1.902 57 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 57 A C 2.503 180.165 177.584 0.130 0.000 1.181 57 A CA 2.387 54.486 52.037 0.103 0.000 0.623 57 A CB -1.050 18.027 19.000 0.128 0.000 0.818 57 A HN 1.047 nan 8.150 nan 0.000 0.443 58 S N -0.203 115.583 115.700 0.143 0.000 2.419 58 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 58 S C 1.948 176.605 174.600 0.095 0.000 1.016 58 S CA 1.293 59.581 58.200 0.146 0.000 0.974 58 S CB -0.427 62.899 63.200 0.210 0.000 0.786 58 S HN 0.622 nan 8.310 nan 0.000 0.492 59 R N -0.122 120.424 120.500 0.076 0.000 2.090 59 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 59 R C 2.476 178.822 176.300 0.076 0.000 1.110 59 R CA 1.413 57.547 56.100 0.057 0.000 0.973 59 R CB -0.498 29.819 30.300 0.028 0.000 0.869 59 R HN 0.613 nan 8.270 nan 0.000 0.440 60 H N 0.915 119.976 119.070 -0.016 0.000 2.357 60 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 60 H C 1.874 177.209 175.328 0.011 0.000 1.082 60 H CA 1.357 57.386 56.048 -0.032 0.000 1.342 60 H CB -0.198 29.531 29.762 -0.054 0.000 1.389 60 H HN 0.060 nan 8.280 nan 0.000 0.511 61 L N 0.222 121.391 121.223 -0.091 0.000 2.046 61 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 61 L C 2.530 179.377 176.870 -0.039 0.000 1.077 61 L CA 1.946 56.716 54.840 -0.115 0.000 0.747 61 L CB -0.398 41.650 42.059 -0.018 0.000 0.896 61 L HN 0.346 nan 8.230 nan 0.000 0.432 62 K N -0.120 120.284 120.400 0.007 0.000 2.057 62 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 62 K C 2.108 178.739 176.600 0.052 0.000 1.049 62 K CA 1.258 57.564 56.287 0.032 0.000 0.931 62 K CB 0.083 32.606 32.500 0.038 0.000 0.714 62 K HN 0.235 nan 8.250 nan 0.000 0.440 63 K N 0.451 120.870 120.400 0.032 0.000 1.991 63 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 63 K C 2.173 178.860 176.600 0.144 0.000 1.049 63 K CA 1.685 58.006 56.287 0.058 0.000 0.932 63 K CB -0.576 31.929 32.500 0.008 0.000 0.717 63 K HN 0.018 nan 8.250 nan 0.000 0.441 64 V N 2.357 122.338 119.914 0.111 0.000 2.231 64 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 64 V C 2.528 178.909 176.094 0.479 0.000 1.058 64 V CA 1.866 64.382 62.300 0.359 0.000 1.022 64 V CB -0.575 31.369 31.823 0.202 0.000 0.640 64 V HN 0.261 nan 8.190 nan 0.000 0.445 65 L N 0.887 122.275 121.223 0.275 0.000 2.081 65 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 65 L C 2.621 179.690 176.870 0.331 0.000 1.080 65 L CA 2.023 57.017 54.840 0.257 0.000 0.754 65 L CB -0.727 41.377 42.059 0.075 0.000 0.893 65 L HN 0.587 nan 8.230 nan 0.000 0.433 66 S N -2.052 113.789 115.700 0.234 0.000 2.474 66 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 66 S C 1.915 176.630 174.600 0.192 0.000 0.997 66 S CA 1.083 59.391 58.200 0.181 0.000 0.949 66 S CB -0.327 62.946 63.200 0.122 0.000 0.766 66 S HN 0.351 nan 8.310 nan 0.000 0.517 67 S N 0.943 116.788 115.700 0.241 0.000 2.481 67 S HA 0.244 4.714 4.470 -0.000 0.000 0.231 67 S C 0.074 174.620 174.600 -0.090 0.000 0.996 67 S CA 0.323 58.566 58.200 0.072 0.000 0.942 67 S CB -0.339 62.906 63.200 0.075 0.000 0.768 67 S HN 0.537 nan 8.310 nan 0.000 0.520 68 F N 1.715 121.733 119.950 0.114 0.000 2.399 68 F HA 0.460 4.987 4.527 0.000 0.000 0.328 68 F C 0.658 176.482 175.800 0.040 0.000 1.084 68 F CA -1.129 56.913 58.000 0.069 0.000 1.053 68 F CB 0.576 39.596 39.000 0.033 0.000 1.209 68 F HN -0.290 nan 8.300 nan 0.000 0.502 69 K N 1.773 122.303 120.400 0.215 0.000 2.234 69 K HA 0.409 4.729 4.320 -0.000 0.000 0.282 69 K C -1.210 175.447 176.600 0.095 0.000 1.039 69 K CA -0.256 56.102 56.287 0.118 0.000 0.928 69 K CB 1.297 33.852 32.500 0.092 0.000 1.039 69 K HN 0.435 nan 8.250 nan 0.000 0.470 70 V N 6.416 126.339 119.914 0.015 0.000 2.350 70 V HA 0.286 4.406 4.120 -0.000 0.000 0.276 70 V C 0.643 176.681 176.094 -0.093 0.000 1.028 70 V CA -0.753 61.486 62.300 -0.101 0.000 0.860 70 V CB 0.983 32.643 31.823 -0.273 0.000 0.990 70 V HN 0.607 nan 8.190 nan 0.000 0.453 71 L N 3.571 124.753 121.223 -0.069 0.000 2.456 71 L HA 0.413 4.753 4.340 -0.000 0.000 0.257 71 L C 0.830 177.708 176.870 0.012 0.000 1.162 71 L CA -0.533 54.298 54.840 -0.015 0.000 0.808 71 L CB 0.594 42.654 42.059 0.002 0.000 1.136 71 L HN 0.619 nan 8.230 nan 0.000 0.466 72 E N 0.327 120.567 120.200 0.067 0.000 2.392 72 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 72 E C -1.057 175.622 176.600 0.132 0.000 1.108 72 E CA -0.670 55.806 56.400 0.128 0.000 0.916 72 E CB 0.469 30.226 29.700 0.094 0.000 0.989 72 E HN 0.373 nan 8.360 nan 0.000 0.432 73 D N 2.635 123.134 120.400 0.165 0.000 2.424 73 D HA 0.109 4.749 4.640 -0.000 0.000 0.244 73 D C -2.018 174.339 176.300 0.094 0.000 1.134 73 D CA -0.953 53.124 54.000 0.129 0.000 0.881 73 D CB 0.231 41.099 40.800 0.113 0.000 1.191 73 D HN 0.154 nan 8.370 nan 0.000 0.445 74 P HA 0.277 nan 4.420 nan 0.000 0.274 74 P C -2.568 174.736 177.300 0.007 0.000 1.237 74 P CA -1.206 61.943 63.100 0.082 0.000 0.793 74 P CB -0.262 31.475 31.700 0.062 0.000 0.977 75 P HA 0.132 nan 4.420 nan 0.000 0.271 75 P C 0.759 178.007 177.300 -0.087 0.000 1.226 75 P CA -0.181 62.887 63.100 -0.054 0.000 0.765 75 P CB 0.446 32.112 31.700 -0.056 0.000 0.835 76 L N 3.439 124.673 121.223 0.018 0.000 2.083 76 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 76 L C 1.769 178.688 176.870 0.081 0.000 1.083 76 L CA 1.872 56.793 54.840 0.135 0.000 0.752 76 L CB -0.413 41.690 42.059 0.073 0.000 0.899 76 L HN 0.407 nan 8.230 nan 0.000 0.433 77 D N -1.046 119.351 120.400 -0.006 0.000 2.117 77 D HA -0.263 4.377 4.640 -0.000 0.000 0.197 77 D C 1.671 177.927 176.300 -0.072 0.000 0.987 77 D CA 1.390 55.377 54.000 -0.021 0.000 0.829 77 D CB -0.511 40.274 40.800 -0.026 0.000 0.961 77 D HN 0.455 nan 8.370 nan 0.000 0.460 78 E N 0.702 120.796 120.200 -0.176 0.000 2.031 78 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 78 E C 2.629 178.977 176.600 -0.419 0.000 0.994 78 E CA 0.643 56.851 56.400 -0.320 0.000 0.800 78 E CB -0.333 29.012 29.700 -0.593 0.000 0.752 78 E HN 0.258 nan 8.360 nan 0.000 0.447 79 V N 2.429 122.021 119.914 -0.536 0.000 2.237 79 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 79 V C 2.639 178.565 176.094 -0.281 0.000 1.046 79 V CA 1.532 63.519 62.300 -0.523 0.000 1.007 79 V CB -0.694 30.646 31.823 -0.804 0.000 0.638 79 V HN 0.264 nan 8.190 nan 0.000 0.445 80 L N -0.114 121.088 121.223 -0.034 0.000 2.034 80 L HA -0.338 4.002 4.340 -0.000 0.000 0.217 80 L C 2.815 179.696 176.870 0.017 0.000 1.077 80 L CA 2.476 57.392 54.840 0.128 0.000 0.769 80 L CB -0.405 41.763 42.059 0.182 0.000 0.890 80 L HN 0.329 nan 8.230 nan 0.000 0.435 81 R N -0.899 119.590 120.500 -0.018 0.000 2.091 81 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 81 R C 2.072 178.367 176.300 -0.008 0.000 1.136 81 R CA 1.856 57.949 56.100 -0.011 0.000 0.959 81 R CB -0.156 30.136 30.300 -0.013 0.000 0.856 81 R HN 0.311 nan 8.270 nan 0.000 0.437 82 V N 0.696 120.595 119.914 -0.025 0.000 2.427 82 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 82 V C 2.422 178.511 176.094 -0.007 0.000 1.051 82 V CA 1.780 64.081 62.300 0.002 0.000 1.048 82 V CB -0.598 31.243 31.823 0.030 0.000 0.666 82 V HN 0.518 nan 8.190 nan 0.000 0.456 83 A N 0.023 122.824 122.820 -0.032 0.000 1.858 83 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 83 A C 2.406 179.997 177.584 0.012 0.000 1.190 83 A CA 2.155 54.185 52.037 -0.012 0.000 0.617 83 A CB -0.783 18.213 19.000 -0.006 0.000 0.827 83 A HN 0.312 nan 8.150 nan 0.000 0.443 84 V N 0.091 120.014 119.914 0.016 0.000 2.287 84 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 84 V C 2.442 178.544 176.094 0.013 0.000 1.053 84 V CA 2.462 64.772 62.300 0.016 0.000 1.027 84 V CB -0.910 30.922 31.823 0.015 0.000 0.646 84 V HN 0.652 nan 8.190 nan 0.000 0.447 85 E N -0.331 119.877 120.200 0.012 0.000 2.106 85 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 85 E C 2.264 178.873 176.600 0.014 0.000 0.984 85 E CA 0.939 57.347 56.400 0.013 0.000 0.806 85 E CB -0.059 29.650 29.700 0.016 0.000 0.750 85 E HN 0.547 nan 8.360 nan 0.000 0.458 86 R N -0.774 119.735 120.500 0.015 0.000 2.362 86 R HA 0.165 4.505 4.340 -0.000 0.000 0.227 86 R C 0.624 176.934 176.300 0.017 0.000 0.905 86 R CA 0.469 56.578 56.100 0.017 0.000 1.067 86 R CB 0.987 31.299 30.300 0.020 0.000 1.078 86 R HN 0.140 nan 8.270 nan 0.000 0.516 87 G N 2.058 110.869 108.800 0.017 0.000 2.289 87 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 87 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 87 G C -0.260 174.654 174.900 0.024 0.000 1.089 87 G CA -0.042 45.069 45.100 0.019 0.000 0.939 87 G HN 0.136 nan 8.290 nan 0.000 0.499 88 L N 0.141 121.379 121.223 0.026 0.000 2.341 88 L HA 0.707 5.047 4.340 -0.000 0.000 0.267 88 L C 1.294 178.189 176.870 0.041 0.000 1.009 88 L CA -0.709 54.151 54.840 0.034 0.000 0.819 88 L CB 1.990 44.068 42.059 0.031 0.000 1.323 88 L HN 0.392 nan 8.230 nan 0.000 0.425 89 T N -2.368 112.225 114.554 0.066 0.000 2.748 89 T HA 0.037 4.387 4.350 -0.000 0.000 0.304 89 T C 0.921 175.660 174.700 0.065 0.000 1.041 89 T CA -0.044 62.106 62.100 0.083 0.000 1.033 89 T CB 0.532 69.486 68.868 0.145 0.000 0.995 89 T HN 0.453 nan 8.240 nan 0.000 0.536 90 F N 0.933 120.813 119.950 -0.118 0.000 2.126 90 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 90 F C 1.905 177.662 175.800 -0.071 0.000 1.096 90 F CA 1.296 59.200 58.000 -0.161 0.000 1.255 90 F CB -0.598 38.216 39.000 -0.309 0.000 0.997 90 F HN 0.647 nan 8.300 nan 0.000 0.479 91 Y N 0.706 121.136 120.300 0.217 0.000 2.097 91 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 91 Y C 2.477 178.496 175.900 0.197 0.000 1.152 91 Y CA 1.710 59.929 58.100 0.198 0.000 1.136 91 Y CB -1.274 37.312 38.460 0.211 0.000 0.975 91 Y HN 0.067 nan 8.280 nan 0.000 0.498 92 D N -0.691 119.890 120.400 0.302 0.000 2.144 92 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 92 D C 2.263 178.671 176.300 0.180 0.000 0.978 92 D CA 1.254 55.397 54.000 0.238 0.000 0.833 92 D CB -0.510 40.364 40.800 0.124 0.000 0.961 92 D HN 0.304 nan 8.370 nan 0.000 0.470 93 A N 0.535 123.374 122.820 0.032 0.000 1.933 93 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 93 A C 2.389 179.945 177.584 -0.047 0.000 1.175 93 A CA 1.723 53.736 52.037 -0.041 0.000 0.628 93 A CB -0.540 18.359 19.000 -0.167 0.000 0.814 93 A HN 0.150 nan 8.150 nan 0.000 0.444 94 S N -0.867 114.736 115.700 -0.162 0.000 2.365 94 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 94 S C 1.805 176.369 174.600 -0.059 0.000 1.039 94 S CA 1.992 60.083 58.200 -0.181 0.000 1.033 94 S CB -0.667 62.373 63.200 -0.267 0.000 0.887 94 S HN 0.707 nan 8.310 nan 0.000 0.447 95 Y N 1.566 121.884 120.300 0.031 0.000 2.163 95 Y HA -0.039 4.511 4.550 -0.000 0.000 0.288 95 Y C 2.732 178.647 175.900 0.026 0.000 1.136 95 Y CA 0.666 58.786 58.100 0.034 0.000 1.147 95 Y CB -0.927 37.547 38.460 0.023 0.000 0.987 95 Y HN 0.262 nan 8.280 nan 0.000 0.509 96 A N -0.465 122.472 122.820 0.194 0.000 1.902 96 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 96 A C 2.086 179.712 177.584 0.071 0.000 1.181 96 A CA 1.812 53.913 52.037 0.107 0.000 0.623 96 A CB -1.399 17.652 19.000 0.085 0.000 0.818 96 A HN 0.595 nan 8.150 nan 0.000 0.443 97 Y N 0.775 121.062 120.300 -0.022 0.000 2.114 97 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 97 Y C 2.352 178.233 175.900 -0.031 0.000 1.143 97 Y CA 2.171 60.245 58.100 -0.042 0.000 1.135 97 Y CB -0.515 37.893 38.460 -0.087 0.000 0.980 97 Y HN 0.055 nan 8.280 nan 0.000 0.499 98 V N 0.742 120.613 119.914 -0.072 0.000 2.343 98 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 98 V C 2.692 178.695 176.094 -0.151 0.000 1.051 98 V CA 1.758 63.971 62.300 -0.145 0.000 1.036 98 V CB -1.716 30.097 31.823 -0.016 0.000 0.654 98 V HN 0.596 nan 8.190 nan 0.000 0.451 99 A N -0.185 122.594 122.820 -0.068 0.000 1.858 99 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 99 A C 2.210 179.738 177.584 -0.094 0.000 1.190 99 A CA 2.036 54.046 52.037 -0.044 0.000 0.617 99 A CB -0.487 18.523 19.000 0.016 0.000 0.827 99 A HN 0.613 nan 8.150 nan 0.000 0.443 100 E N -0.379 119.747 120.200 -0.123 0.000 2.047 100 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 100 E C 2.391 178.879 176.600 -0.187 0.000 0.987 100 E CA 1.166 57.488 56.400 -0.129 0.000 0.799 100 E CB -0.185 29.454 29.700 -0.101 0.000 0.752 100 E HN 0.538 nan 8.360 nan 0.000 0.449 101 S N 0.695 116.190 115.700 -0.342 0.000 2.365 101 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 101 S C 1.947 176.429 174.600 -0.196 0.000 1.039 101 S CA 1.307 59.290 58.200 -0.362 0.000 1.033 101 S CB -0.108 62.665 63.200 -0.711 0.000 0.887 101 S HN 0.105 nan 8.310 nan 0.000 0.447 102 S N -0.290 115.309 115.700 -0.168 0.000 2.605 102 S HA 0.370 4.840 4.470 -0.000 0.000 0.217 102 S C 1.153 175.712 174.600 -0.068 0.000 0.958 102 S CA 0.410 58.557 58.200 -0.087 0.000 0.919 102 S CB 0.419 63.582 63.200 -0.062 0.000 0.780 102 S HN 0.745 nan 8.310 nan 0.000 0.507 103 G N 1.790 110.541 108.800 -0.082 0.000 2.246 103 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 103 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 103 G C -0.156 174.695 174.900 -0.081 0.000 1.055 103 G CA 0.140 45.196 45.100 -0.073 0.000 0.851 103 G HN 0.463 nan 8.290 nan 0.000 0.500 104 L N -1.086 120.091 121.223 -0.076 0.000 2.332 104 L HA 0.698 5.038 4.340 -0.000 0.000 0.269 104 L C 0.635 177.464 176.870 -0.068 0.000 1.016 104 L CA -1.466 53.321 54.840 -0.089 0.000 0.809 104 L CB 1.933 43.965 42.059 -0.045 0.000 1.280 104 L HN -0.096 nan 8.230 nan 0.000 0.447 105 V N 2.813 122.672 119.914 -0.092 0.000 2.348 105 V HA 0.187 4.307 4.120 -0.000 0.000 0.270 105 V C 0.194 176.367 176.094 0.133 0.000 1.037 105 V CA -0.329 61.983 62.300 0.020 0.000 0.872 105 V CB 1.299 33.159 31.823 0.061 0.000 1.002 105 V HN 0.454 nan 8.190 nan 0.000 0.464 106 L N 6.963 128.240 121.223 0.091 0.000 2.418 106 L HA 0.338 4.678 4.340 -0.000 0.000 0.274 106 L C -0.417 176.501 176.870 0.081 0.000 1.135 106 L CA 0.029 54.927 54.840 0.096 0.000 0.870 106 L CB 1.117 43.220 42.059 0.073 0.000 1.154 106 L HN 0.392 nan 8.230 nan 0.000 0.462 107 V N 4.872 124.826 119.914 0.067 0.000 2.383 107 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 107 V C 0.265 176.327 176.094 -0.053 0.000 1.036 107 V CA -0.211 62.087 62.300 -0.002 0.000 0.889 107 V CB 1.292 33.086 31.823 -0.049 0.000 0.985 107 V HN 0.886 nan 8.190 nan 0.000 0.459 108 T N 3.338 117.855 114.554 -0.062 0.000 2.853 108 T HA 0.389 4.739 4.350 -0.000 0.000 0.311 108 T C -0.174 174.485 174.700 -0.068 0.000 1.307 108 T CA -0.336 61.709 62.100 -0.093 0.000 1.019 108 T CB 2.229 71.032 68.868 -0.108 0.000 1.264 108 T HN 0.457 nan 8.240 nan 0.000 0.497 109 Q N 0.966 120.723 119.800 -0.072 0.000 2.282 109 Q HA 0.308 4.648 4.340 -0.000 0.000 0.206 109 Q C -0.153 175.821 176.000 -0.043 0.000 0.878 109 Q CA 0.068 55.844 55.803 -0.045 0.000 0.944 109 Q CB 0.398 29.117 28.738 -0.031 0.000 1.100 109 Q HN 0.620 nan 8.270 nan 0.000 0.509 110 D N 0.291 120.656 120.400 -0.058 0.000 2.352 110 D HA 0.021 4.661 4.640 -0.000 0.000 0.245 110 D C 0.586 176.869 176.300 -0.029 0.000 1.224 110 D CA -0.047 53.926 54.000 -0.046 0.000 0.879 110 D CB 0.626 41.391 40.800 -0.060 0.000 1.057 110 D HN -0.011 nan 8.370 nan 0.000 0.491 111 R N 3.069 123.557 120.500 -0.020 0.000 2.154 111 R HA -0.210 4.130 4.340 -0.000 0.000 0.248 111 R C 1.505 177.800 176.300 -0.008 0.000 1.155 111 R CA 1.073 57.166 56.100 -0.012 0.000 0.979 111 R CB -0.288 30.007 30.300 -0.008 0.000 0.869 111 R HN 0.486 nan 8.270 nan 0.000 0.452 112 E N 0.654 120.850 120.200 -0.007 0.000 2.028 112 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 112 E C 2.068 178.668 176.600 0.001 0.000 0.984 112 E CA 0.743 57.143 56.400 -0.001 0.000 0.800 112 E CB -0.257 29.445 29.700 0.003 0.000 0.758 112 E HN 0.200 nan 8.360 nan 0.000 0.448 113 L N 0.114 121.334 121.223 -0.005 0.000 2.265 113 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 113 L C 2.198 179.067 176.870 -0.001 0.000 1.117 113 L CA 0.509 55.348 54.840 -0.001 0.000 0.782 113 L CB -0.167 41.881 42.059 -0.020 0.000 0.914 113 L HN 0.233 nan 8.230 nan 0.000 0.441 114 L N -0.837 120.382 121.223 -0.007 0.000 2.109 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 114 L C 2.526 179.397 176.870 0.001 0.000 1.086 114 L CA 1.054 55.892 54.840 -0.004 0.000 0.760 114 L CB -0.343 41.711 42.059 -0.008 0.000 0.910 114 L HN 0.207 nan 8.230 nan 0.000 0.437 115 A N -1.037 121.784 122.820 0.002 0.000 2.178 115 A HA -0.011 4.309 4.320 -0.000 0.000 0.211 115 A C 1.900 179.488 177.584 0.007 0.000 1.157 115 A CA 0.564 52.603 52.037 0.004 0.000 0.780 115 A CB 0.006 19.008 19.000 0.003 0.000 0.828 115 A HN 0.266 nan 8.150 nan 0.000 0.476 116 K N -0.380 120.026 120.400 0.010 0.000 2.374 116 K HA 0.135 4.455 4.320 -0.000 0.000 0.202 116 K C -0.722 175.888 176.600 0.016 0.000 1.040 116 K CA 0.224 56.519 56.287 0.013 0.000 1.085 116 K CB 0.889 33.399 32.500 0.016 0.000 0.873 116 K HN 0.254 nan 8.250 nan 0.000 0.539 117 T N 1.889 116.452 114.554 0.015 0.000 2.809 117 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 117 T C -0.583 174.123 174.700 0.010 0.000 0.992 117 T CA -0.781 61.329 62.100 0.017 0.000 0.957 117 T CB 1.657 70.541 68.868 0.026 0.000 0.942 117 T HN -0.052 nan 8.240 nan 0.000 0.439 118 K N 1.619 122.022 120.400 0.004 0.000 2.412 118 K HA 0.392 4.712 4.320 -0.000 0.000 0.281 118 K C 1.298 177.898 176.600 -0.000 0.000 1.027 118 K CA 0.346 56.633 56.287 -0.000 0.000 0.989 118 K CB 0.387 32.883 32.500 -0.007 0.000 0.935 118 K HN 0.969 nan 8.250 nan 0.000 0.475 119 G N 1.309 110.111 108.800 0.003 0.000 2.155 119 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 119 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 119 G C 0.215 175.128 174.900 0.022 0.000 0.983 119 G CA 0.188 45.293 45.100 0.008 0.000 0.676 119 G HN 0.838 nan 8.290 nan 0.000 0.528 120 A N -0.167 122.666 122.820 0.021 0.000 2.371 120 A HA 0.810 5.130 4.320 -0.000 0.000 0.257 120 A C 0.548 178.147 177.584 0.025 0.000 1.089 120 A CA 0.396 52.450 52.037 0.028 0.000 0.794 120 A CB 0.355 19.366 19.000 0.018 0.000 1.029 120 A HN 1.763 nan 8.150 nan 0.000 0.488 121 I N -1.388 119.199 120.570 0.028 0.000 3.095 121 I HA 0.679 4.849 4.170 -0.000 0.000 0.310 121 I C -0.994 175.115 176.117 -0.013 0.000 1.196 121 I CA -1.207 60.100 61.300 0.012 0.000 0.985 121 I CB 2.334 40.349 38.000 0.025 0.000 1.250 121 I HN 0.632 nan 8.210 nan 0.000 0.446 122 D N 2.353 122.738 120.400 -0.026 0.000 2.432 122 D HA 0.284 4.924 4.640 -0.000 0.000 0.258 122 D C 0.973 177.233 176.300 -0.067 0.000 1.146 122 D CA -0.688 53.287 54.000 -0.041 0.000 1.015 122 D CB 1.249 42.030 40.800 -0.031 0.000 1.107 122 D HN 0.317 nan 8.370 nan 0.000 0.529 123 V N -0.097 119.774 119.914 -0.073 0.000 2.332 123 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 123 V C 2.446 178.471 176.094 -0.116 0.000 1.055 123 V CA 2.270 64.508 62.300 -0.103 0.000 1.038 123 V CB -0.928 30.852 31.823 -0.072 0.000 0.651 123 V HN 0.712 nan 8.190 nan 0.000 0.450 124 E N -0.026 120.121 120.200 -0.088 0.000 2.097 124 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 124 E C 2.249 178.798 176.600 -0.085 0.000 1.000 124 E CA 2.027 58.374 56.400 -0.089 0.000 0.804 124 E CB -0.120 29.548 29.700 -0.054 0.000 0.740 124 E HN 0.625 nan 8.360 nan 0.000 0.454 125 T N 1.432 115.943 114.554 -0.071 0.000 2.777 125 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 125 T C 1.798 176.441 174.700 -0.095 0.000 1.040 125 T CA 1.065 63.128 62.100 -0.061 0.000 1.141 125 T CB -0.269 68.578 68.868 -0.035 0.000 0.868 125 T HN 0.152 nan 8.240 nan 0.000 0.444 126 L N 1.110 122.245 121.223 -0.147 0.000 2.042 126 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 126 L C 2.076 178.806 176.870 -0.233 0.000 1.076 126 L CA 1.663 56.343 54.840 -0.267 0.000 0.749 126 L CB -0.679 41.163 42.059 -0.361 0.000 0.893 126 L HN 0.251 nan 8.230 nan 0.000 0.432 127 L N -0.999 120.125 121.223 -0.165 0.000 2.083 127 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 127 L C 2.613 179.429 176.870 -0.091 0.000 1.083 127 L CA 1.337 56.108 54.840 -0.115 0.000 0.752 127 L CB -0.852 41.136 42.059 -0.117 0.000 0.899 127 L HN 0.434 nan 8.230 nan 0.000 0.433 128 V N -2.274 117.592 119.914 -0.080 0.000 2.427 128 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 128 V C 2.453 178.514 176.094 -0.054 0.000 1.051 128 V CA 1.292 63.560 62.300 -0.052 0.000 1.048 128 V CB -0.768 31.033 31.823 -0.037 0.000 0.666 128 V HN 0.364 nan 8.190 nan 0.000 0.456 129 R N 0.182 120.641 120.500 -0.068 0.000 2.120 129 R HA 0.079 4.419 4.340 -0.000 0.000 0.234 129 R C 2.317 178.559 176.300 -0.097 0.000 1.123 129 R CA 1.765 57.835 56.100 -0.050 0.000 0.975 129 R CB -0.461 29.833 30.300 -0.011 0.000 0.866 129 R HN 0.490 nan 8.270 nan 0.000 0.446 130 L N -0.312 120.803 121.223 -0.179 0.000 2.270 130 L HA 0.041 4.381 4.340 -0.000 0.000 0.210 130 L C 2.486 179.264 176.870 -0.153 0.000 1.104 130 L CA 0.480 55.114 54.840 -0.342 0.000 0.804 130 L CB -0.347 41.440 42.059 -0.454 0.000 0.937 130 L HN 0.183 nan 8.230 nan 0.000 0.450 131 A N 0.223 123.008 122.820 -0.058 0.000 2.015 131 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 131 A C 1.789 179.382 177.584 0.014 0.000 1.163 131 A CA 1.404 53.444 52.037 0.005 0.000 0.646 131 A CB -0.319 18.681 19.000 -0.000 0.000 0.806 131 A HN 0.324 nan 8.150 nan 0.000 0.448 132 A N -0.960 121.858 122.820 -0.004 0.000 2.965 132 A HA 0.560 4.880 4.320 -0.000 0.000 0.304 132 A C 0.218 177.810 177.584 0.014 0.000 1.214 132 A CA -0.257 51.786 52.037 0.010 0.000 0.977 132 A CB -0.137 18.866 19.000 0.004 0.000 1.127 132 A HN 0.399 nan 8.150 nan 0.000 0.572 133 Q N 0.000 119.816 119.800 0.027 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.836 55.803 0.054 0.000 1.022 133 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481