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 2e56_1_A DATA FIRST_RESID 17 DATA SEQUENCE EAQKQYWVcN SSDASISYTY cDKMQYPISI NVNPcIELKG SKGLLHIFYI DATA SEQUENCE PRRDLKQLYF NLYITVNTMN LPKRKEVIcR GSDDDYSFcR ALKGETVNTT DATA SEQUENCE ISFSFKGIKF SKGKYKCVVE AISGSPEEML FcLEFVILHQ PNSN 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.592 176.600 -0.013 0.000 1.382 17 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 17 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 18 A N 2.380 125.190 122.820 -0.018 0.000 2.448 18 A HA 0.288 4.619 4.320 0.019 0.000 0.239 18 A C 0.258 177.826 177.584 -0.027 0.000 1.080 18 A CA 0.160 52.185 52.037 -0.021 0.000 0.779 18 A CB 0.151 19.136 19.000 -0.025 0.000 1.026 18 A HN 0.668 nan 8.150 nan 0.000 0.499 19 Q N 0.625 120.408 119.800 -0.028 0.000 2.327 19 Q HA 0.433 4.784 4.340 0.019 0.000 0.254 19 Q C -0.854 175.104 176.000 -0.069 0.000 0.952 19 Q CA -0.085 55.701 55.803 -0.028 0.000 0.884 19 Q CB 0.612 29.340 28.738 -0.017 0.000 1.224 19 Q HN 0.489 nan 8.270 nan 0.000 0.422 20 K N 2.289 122.642 120.400 -0.079 0.000 2.234 20 K HA 0.099 4.430 4.320 0.019 0.000 0.282 20 K C -0.657 175.699 176.600 -0.406 0.000 1.039 20 K CA -0.358 55.786 56.287 -0.238 0.000 0.928 20 K CB 1.154 33.502 32.500 -0.253 0.000 1.039 20 K HN 0.570 nan 8.250 nan 0.000 0.470 21 Q N 2.758 122.271 119.800 -0.478 0.000 2.271 21 Q HA 0.239 4.591 4.340 0.019 0.000 0.258 21 Q C -1.579 173.930 176.000 -0.818 0.000 0.936 21 Q CA -0.539 54.937 55.803 -0.546 0.000 0.909 21 Q CB 0.729 29.251 28.738 -0.360 0.000 1.253 21 Q HN 0.443 nan 8.270 nan 0.000 0.440 22 Y N 2.410 122.304 120.300 -0.676 0.000 2.335 22 Y HA 0.402 4.963 4.550 0.018 0.000 0.338 22 Y C -1.027 174.482 175.900 -0.652 0.000 0.977 22 Y CA -0.549 57.150 58.100 -0.668 0.000 1.114 22 Y CB 1.013 38.737 38.460 -1.226 0.000 1.182 22 Y HN 0.592 nan 8.280 nan 0.000 0.463 23 W N 2.451 123.722 121.300 -0.047 0.000 2.469 23 W HA 0.540 5.211 4.660 0.019 0.000 0.320 23 W C 0.248 176.831 176.519 0.107 0.000 1.086 23 W CA -0.495 56.864 57.345 0.023 0.000 1.211 23 W CB 1.132 30.590 29.460 -0.002 0.000 1.298 23 W HN 0.328 nan 8.180 nan 0.000 0.525 24 V N 1.929 122.052 119.914 0.348 0.000 2.599 24 V HA 0.099 4.231 4.120 0.019 0.000 0.237 24 V C 0.541 176.765 176.094 0.217 0.000 1.081 24 V CA 0.849 63.315 62.300 0.277 0.000 1.107 24 V CB -0.188 31.786 31.823 0.251 0.000 0.808 24 V HN 0.768 nan 8.190 nan 0.000 0.486 25 c N -1.280 117.448 118.600 0.213 0.000 3.253 25 c HA 0.617 5.198 4.570 0.019 0.000 0.342 25 c C -1.495 172.684 174.090 0.148 0.000 1.306 25 c CA -1.258 55.162 56.329 0.151 0.000 1.207 25 c CB 0.868 43.441 42.510 0.105 0.000 1.479 25 c HN 0.303 nan 8.230 nan 0.000 0.469 26 N N 1.059 119.817 118.700 0.096 0.000 2.362 26 N HA 0.805 5.556 4.740 0.019 0.000 0.298 26 N C -0.105 175.432 175.510 0.044 0.000 1.048 26 N CA 0.008 53.100 53.050 0.070 0.000 0.858 26 N CB 2.284 40.792 38.487 0.035 0.000 1.218 26 N HN 1.070 nan 8.380 nan 0.000 0.488 27 S N -0.435 115.283 115.700 0.029 0.000 2.776 27 S HA 0.394 4.875 4.470 0.019 0.000 0.306 27 S C 1.193 175.794 174.600 0.002 0.000 1.114 27 S CA -0.201 58.011 58.200 0.020 0.000 0.973 27 S CB 0.636 63.850 63.200 0.022 0.000 1.250 27 S HN 0.425 nan 8.310 nan 0.000 0.549 28 S N 0.151 115.852 115.700 0.001 0.000 2.423 28 S HA -0.098 4.383 4.470 0.019 0.000 0.231 28 S C 0.848 175.425 174.600 -0.038 0.000 1.014 28 S CA 1.308 59.505 58.200 -0.004 0.000 0.965 28 S CB -0.755 62.451 63.200 0.010 0.000 0.785 28 S HN 0.902 nan 8.310 nan 0.000 0.495 29 D N 0.380 120.729 120.400 -0.085 0.000 2.520 29 D HA 0.483 5.134 4.640 0.019 0.000 0.223 29 D C 0.136 176.210 176.300 -0.378 0.000 1.186 29 D CA 0.148 53.998 54.000 -0.249 0.000 0.821 29 D CB 0.199 40.881 40.800 -0.196 0.000 1.072 29 D HN 0.490 nan 8.370 nan 0.000 0.518 30 A N -0.519 122.208 122.820 -0.155 0.000 2.515 30 A HA 0.746 5.077 4.320 0.019 0.000 0.296 30 A C -1.098 176.493 177.584 0.012 0.000 1.094 30 A CA -0.734 51.252 52.037 -0.084 0.000 0.718 30 A CB 2.107 21.070 19.000 -0.061 0.000 1.307 30 A HN 0.026 nan 8.150 nan 0.000 0.408 31 S N 0.572 116.319 115.700 0.077 0.000 2.707 31 S HA 0.658 5.139 4.470 0.019 0.000 0.303 31 S C -1.104 173.610 174.600 0.189 0.000 1.132 31 S CA -0.428 57.875 58.200 0.172 0.000 1.046 31 S CB 0.047 63.389 63.200 0.236 0.000 1.004 31 S HN 0.498 nan 8.310 nan 0.000 0.483 32 I N 4.394 125.083 120.570 0.198 0.000 2.378 32 I HA 0.522 4.703 4.170 0.019 0.000 0.291 32 I C 0.116 176.315 176.117 0.137 0.000 0.992 32 I CA -0.409 60.975 61.300 0.140 0.000 1.154 32 I CB 1.938 39.989 38.000 0.085 0.000 1.315 32 I HN 0.679 nan 8.210 nan 0.000 0.448 33 S N 5.127 120.811 115.700 -0.027 0.000 2.651 33 S HA 0.826 5.307 4.470 0.019 0.000 0.279 33 S C -1.115 173.433 174.600 -0.086 0.000 1.148 33 S CA -0.741 57.280 58.200 -0.299 0.000 0.837 33 S CB 2.249 64.791 63.200 -1.097 0.000 1.138 33 S HN 0.632 nan 8.310 nan 0.000 0.478 34 Y N -1.798 118.276 120.300 -0.376 0.000 2.655 34 Y HA 0.853 5.414 4.550 0.018 0.000 0.336 34 Y C -0.606 175.073 175.900 -0.368 0.000 1.154 34 Y CA -0.736 57.066 58.100 -0.497 0.000 1.055 34 Y CB 0.880 38.733 38.460 -1.011 0.000 1.295 34 Y HN 0.999 nan 8.280 nan 0.000 0.465 35 T N -2.071 112.320 114.554 -0.271 0.000 2.907 35 T HA 0.553 4.914 4.350 0.019 0.000 0.290 35 T C -1.535 173.055 174.700 -0.183 0.000 1.066 35 T CA -0.874 61.119 62.100 -0.178 0.000 1.012 35 T CB 1.324 70.134 68.868 -0.097 0.000 1.184 35 T HN 0.574 nan 8.240 nan 0.000 0.522 36 Y N 0.956 121.270 120.300 0.022 0.000 2.393 36 Y HA 0.429 4.991 4.550 0.020 0.000 0.338 36 Y C 1.432 177.326 175.900 -0.010 0.000 1.029 36 Y CA -0.810 57.291 58.100 0.001 0.000 1.239 36 Y CB 0.036 38.507 38.460 0.018 0.000 1.170 36 Y HN 0.948 nan 8.280 nan 0.000 0.515 37 c N 1.007 119.662 118.600 0.091 0.000 2.345 37 c HA 0.642 5.223 4.570 0.019 0.000 0.369 37 c C 0.640 174.776 174.090 0.076 0.000 1.273 37 c CA -0.821 55.541 56.329 0.055 0.000 2.310 37 c CB 0.995 43.505 42.510 0.001 0.000 2.219 37 c HN 0.989 nan 8.230 nan 0.000 0.587 38 D N 0.106 120.529 120.400 0.038 0.000 3.245 38 D HA -0.166 4.485 4.640 0.019 0.000 0.196 38 D C -0.497 175.830 176.300 0.045 0.000 1.370 38 D CA 1.302 55.322 54.000 0.032 0.000 1.087 38 D CB -0.231 40.585 40.800 0.028 0.000 0.612 38 D HN 0.815 nan 8.370 nan 0.000 0.704 39 K N 0.118 120.543 120.400 0.042 0.000 2.298 39 K HA 0.270 4.601 4.320 0.019 0.000 0.280 39 K C 0.157 176.788 176.600 0.052 0.000 1.032 39 K CA -0.385 55.925 56.287 0.037 0.000 0.958 39 K CB 0.702 33.218 32.500 0.026 0.000 0.978 39 K HN 0.453 nan 8.250 nan 0.000 0.472 40 M N 3.884 123.502 119.600 0.030 0.000 2.217 40 M HA -0.028 4.464 4.480 0.019 0.000 0.352 40 M C -0.077 176.228 176.300 0.007 0.000 1.376 40 M CA 0.848 56.143 55.300 -0.010 0.000 1.107 40 M CB 0.402 32.971 32.600 -0.052 0.000 1.723 40 M HN 0.388 nan 8.290 nan 0.000 0.461 41 Q N 3.055 122.867 119.800 0.020 0.000 3.274 41 Q HA 0.377 4.729 4.340 0.019 0.000 0.240 41 Q C -0.939 175.175 176.000 0.191 0.000 1.075 41 Q CA -0.551 55.313 55.803 0.100 0.000 0.702 41 Q CB 0.001 28.803 28.738 0.107 0.000 3.188 41 Q HN 0.600 nan 8.270 nan 0.000 0.369 42 Y N 1.705 122.039 120.300 0.056 0.000 2.480 42 Y HA 0.152 4.713 4.550 0.019 0.000 0.338 42 Y C -1.574 174.375 175.900 0.083 0.000 1.220 42 Y CA -2.002 56.131 58.100 0.056 0.000 1.430 42 Y CB -0.985 37.512 38.460 0.061 0.000 1.311 42 Y HN 0.285 nan 8.280 nan 0.000 0.575 43 P HA 0.342 nan 4.420 nan 0.000 0.274 43 P C -0.715 176.764 177.300 0.298 0.000 1.246 43 P CA -0.264 62.895 63.100 0.100 0.000 0.795 43 P CB 1.372 33.082 31.700 0.017 0.000 1.006 44 I N -0.483 120.211 120.570 0.207 0.000 2.769 44 I HA 0.391 4.573 4.170 0.019 0.000 0.298 44 I C -0.888 175.248 176.117 0.033 0.000 1.128 44 I CA -0.724 60.608 61.300 0.053 0.000 1.031 44 I CB 2.138 39.846 38.000 -0.487 0.000 1.235 44 I HN 0.229 nan 8.210 nan 0.000 0.423 45 S N 6.962 122.714 115.700 0.087 0.000 2.454 45 S HA 0.725 5.206 4.470 0.019 0.000 0.306 45 S C -0.920 173.706 174.600 0.043 0.000 1.100 45 S CA -0.492 57.768 58.200 0.100 0.000 1.087 45 S CB 0.738 64.040 63.200 0.171 0.000 1.019 45 S HN 0.438 nan 8.310 nan 0.000 0.480 46 I N 4.832 125.422 120.570 0.034 0.000 2.498 46 I HA 0.498 4.679 4.170 0.019 0.000 0.290 46 I C -0.520 175.648 176.117 0.085 0.000 1.032 46 I CA -0.644 60.650 61.300 -0.011 0.000 1.073 46 I CB 2.079 40.000 38.000 -0.133 0.000 1.251 46 I HN 0.562 nan 8.210 nan 0.000 0.426 47 N N 4.803 123.566 118.700 0.105 0.000 2.277 47 N HA 0.593 5.344 4.740 0.019 0.000 0.286 47 N C -1.509 174.072 175.510 0.117 0.000 1.140 47 N CA -0.459 52.667 53.050 0.126 0.000 0.799 47 N CB 3.240 41.818 38.487 0.152 0.000 1.596 47 N HN 0.111 nan 8.380 nan 0.000 0.473 48 V N 1.912 121.891 119.914 0.108 0.000 2.531 48 V HA 0.449 4.581 4.120 0.019 0.000 0.301 48 V C -0.491 175.710 176.094 0.178 0.000 1.034 48 V CA -0.749 61.636 62.300 0.140 0.000 0.865 48 V CB 1.650 33.491 31.823 0.030 0.000 0.995 48 V HN 0.664 nan 8.190 nan 0.000 0.424 49 N N 6.099 124.938 118.700 0.232 0.000 2.480 49 N HA 0.567 5.319 4.740 0.019 0.000 0.289 49 N C -2.878 172.696 175.510 0.106 0.000 1.073 49 N CA -1.524 51.612 53.050 0.144 0.000 0.885 49 N CB 3.212 41.760 38.487 0.100 0.000 1.421 49 N HN 0.344 nan 8.380 nan 0.000 0.503 50 P HA 0.157 nan 4.420 nan 0.000 0.277 50 P C 0.154 177.546 177.300 0.152 0.000 1.271 50 P CA -0.520 62.640 63.100 0.100 0.000 0.795 50 P CB 0.740 32.479 31.700 0.065 0.000 1.101 51 c N 1.026 119.693 118.600 0.110 0.000 2.665 51 c HA 0.112 4.693 4.570 0.019 0.000 0.416 51 c C 1.141 175.298 174.090 0.112 0.000 1.305 51 c CA -0.281 56.107 56.329 0.099 0.000 1.903 51 c CB -1.750 40.801 42.510 0.068 0.000 2.704 51 c HN 0.310 nan 8.230 nan 0.000 0.629 52 I N 4.836 125.449 120.570 0.072 0.000 2.648 52 I HA 0.116 4.297 4.170 0.019 0.000 0.284 52 I C 0.579 176.729 176.117 0.053 0.000 1.153 52 I CA 0.739 62.082 61.300 0.073 0.000 1.426 52 I CB 0.366 38.297 38.000 -0.114 0.000 1.381 52 I HN 0.664 nan 8.210 nan 0.000 0.571 53 E N 5.786 126.058 120.200 0.119 0.000 2.156 53 E HA 0.199 4.560 4.350 0.019 0.000 0.279 53 E C 0.617 177.323 176.600 0.177 0.000 0.965 53 E CA -0.502 55.957 56.400 0.098 0.000 0.789 53 E CB 1.898 31.652 29.700 0.090 0.000 1.098 53 E HN 0.547 nan 8.360 nan 0.000 0.397 54 L N 2.953 124.238 121.223 0.104 0.000 2.129 54 L HA -0.248 4.103 4.340 0.019 0.000 0.212 54 L C 2.099 179.116 176.870 0.245 0.000 1.087 54 L CA 1.480 56.426 54.840 0.176 0.000 0.757 54 L CB -0.245 41.860 42.059 0.077 0.000 0.896 54 L HN 0.487 nan 8.230 nan 0.000 0.434 55 K N -0.114 120.369 120.400 0.137 0.000 2.360 55 K HA 0.007 4.338 4.320 0.019 0.000 0.201 55 K C 0.589 177.173 176.600 -0.026 0.000 1.046 55 K CA 0.561 56.877 56.287 0.049 0.000 0.940 55 K CB -0.120 32.408 32.500 0.046 0.000 0.748 55 K HN 0.435 nan 8.250 nan 0.000 0.465 56 G N 0.262 109.087 108.800 0.040 0.000 2.885 56 G HA2 0.014 3.985 3.960 0.019 0.000 0.685 56 G HA3 0.014 3.985 3.960 0.019 0.000 0.685 56 G C -0.821 174.130 174.900 0.084 0.000 1.216 56 G CA -0.465 44.593 45.100 -0.070 0.000 0.790 56 G HN 0.264 nan 8.290 nan 0.000 0.631 57 S N 0.262 116.068 115.700 0.177 0.000 2.595 57 S HA 0.867 5.348 4.470 0.019 0.000 0.270 57 S C -0.755 173.953 174.600 0.180 0.000 1.145 57 S CA -0.178 58.116 58.200 0.157 0.000 0.825 57 S CB 2.015 65.325 63.200 0.184 0.000 1.107 57 S HN 1.773 nan 8.310 nan 0.000 0.461 58 K N -0.069 120.335 120.400 0.006 0.000 2.395 58 K HA 0.973 5.305 4.320 0.019 0.000 0.245 58 K C 0.223 176.493 176.600 -0.550 0.000 1.017 58 K CA -0.797 55.331 56.287 -0.265 0.000 0.852 58 K CB 1.682 34.062 32.500 -0.200 0.000 1.311 58 K HN 1.377 nan 8.250 nan 0.000 0.452 59 G N 0.168 108.261 108.800 -1.178 0.000 2.452 59 G HA2 0.256 4.227 3.960 0.019 0.000 0.224 59 G HA3 0.256 4.227 3.960 0.019 0.000 0.224 59 G C -1.937 172.476 174.900 -0.813 0.000 1.208 59 G CA -1.022 43.588 45.100 -0.817 0.000 0.946 59 G HN 0.417 nan 8.290 nan 0.000 0.481 60 L N 0.504 121.625 121.223 -0.170 0.000 2.385 60 L HA 0.649 5.000 4.340 0.019 0.000 0.273 60 L C -1.119 175.985 176.870 0.389 0.000 0.990 60 L CA -0.841 54.072 54.840 0.121 0.000 0.821 60 L CB 2.043 44.153 42.059 0.085 0.000 1.279 60 L HN 0.526 nan 8.230 nan 0.000 0.412 61 L N 3.599 125.053 121.223 0.384 0.000 2.272 61 L HA 0.422 4.773 4.340 0.019 0.000 0.289 61 L C -0.464 176.500 176.870 0.155 0.000 1.032 61 L CA 0.095 55.072 54.840 0.229 0.000 0.810 61 L CB 0.818 42.949 42.059 0.120 0.000 1.205 61 L HN 0.479 nan 8.230 nan 0.000 0.422 62 H N 6.504 125.615 119.070 0.069 0.000 2.488 62 H HA 0.405 4.973 4.556 0.019 0.000 0.322 62 H C -1.210 174.134 175.328 0.027 0.000 1.078 62 H CA -0.669 55.414 56.048 0.059 0.000 1.260 62 H CB 1.288 31.100 29.762 0.084 0.000 1.425 62 H HN 0.471 nan 8.280 nan 0.000 0.471 63 I N 6.706 126.953 120.570 -0.539 0.000 2.389 63 I HA 0.138 4.319 4.170 0.019 0.000 0.288 63 I C -0.570 175.338 176.117 -0.349 0.000 0.999 63 I CA -0.628 60.460 61.300 -0.353 0.000 1.129 63 I CB 1.008 38.797 38.000 -0.352 0.000 1.288 63 I HN 0.475 nan 8.210 nan 0.000 0.444 64 F N 8.240 128.099 119.950 -0.151 0.000 2.427 64 F HA 0.501 5.039 4.527 0.018 0.000 0.348 64 F C -1.402 174.462 175.800 0.106 0.000 1.125 64 F CA -0.492 57.512 58.000 0.006 0.000 0.989 64 F CB 0.959 40.032 39.000 0.123 0.000 1.165 64 F HN 0.383 nan 8.300 nan 0.000 0.442 65 Y N 6.756 126.910 120.300 -0.244 0.000 2.401 65 Y HA 0.516 5.078 4.550 0.020 0.000 0.330 65 Y C -1.555 174.271 175.900 -0.124 0.000 1.071 65 Y CA -1.825 56.227 58.100 -0.080 0.000 1.049 65 Y CB 1.370 39.772 38.460 -0.097 0.000 1.239 65 Y HN 0.472 nan 8.280 nan 0.000 0.437 66 I N 9.277 129.661 120.570 -0.309 0.000 2.287 66 I HA 0.328 4.510 4.170 0.019 0.000 0.290 66 I C -2.195 173.579 176.117 -0.571 0.000 1.069 66 I CA -1.865 59.249 61.300 -0.309 0.000 1.237 66 I CB 0.895 38.858 38.000 -0.062 0.000 1.418 66 I HN 0.393 nan 8.210 nan 0.000 0.481 67 P HA 0.177 nan 4.420 nan 0.000 0.274 67 P C 0.337 177.433 177.300 -0.341 0.000 1.231 67 P CA -0.525 62.180 63.100 -0.659 0.000 0.790 67 P CB 1.046 32.616 31.700 -0.217 0.000 0.951 68 R N 1.119 121.399 120.500 -0.367 0.000 2.148 68 R HA 0.060 4.411 4.340 0.019 0.000 0.223 68 R C 0.860 177.018 176.300 -0.238 0.000 1.088 68 R CA 1.081 56.877 56.100 -0.507 0.000 0.985 68 R CB -0.017 30.023 30.300 -0.434 0.000 0.880 68 R HN 0.605 nan 8.270 nan 0.000 0.451 69 R N -0.448 119.980 120.500 -0.119 0.000 2.795 69 R HA 0.211 4.562 4.340 0.019 0.000 0.268 69 R C -1.209 175.080 176.300 -0.019 0.000 1.041 69 R CA -0.962 55.102 56.100 -0.060 0.000 0.927 69 R CB 0.835 31.107 30.300 -0.047 0.000 1.235 69 R HN -0.098 nan 8.270 nan 0.000 0.463 70 D N 1.280 121.678 120.400 -0.004 0.000 2.488 70 D HA -0.017 4.634 4.640 0.019 0.000 0.238 70 D C 0.769 177.095 176.300 0.044 0.000 1.138 70 D CA 0.114 54.126 54.000 0.019 0.000 0.873 70 D CB 0.703 41.512 40.800 0.016 0.000 1.183 70 D HN 0.175 nan 8.370 nan 0.000 0.458 71 L N 1.447 122.718 121.223 0.080 0.000 2.599 71 L HA -0.033 4.318 4.340 0.019 0.000 0.230 71 L C 1.035 177.964 176.870 0.100 0.000 1.141 71 L CA 0.634 55.549 54.840 0.125 0.000 0.877 71 L CB -0.961 41.234 42.059 0.227 0.000 1.009 71 L HN 0.350 nan 8.230 nan 0.000 0.447 72 K N -0.109 120.329 120.400 0.063 0.000 2.412 72 K HA 0.087 4.418 4.320 0.019 0.000 0.281 72 K C 0.069 176.696 176.600 0.045 0.000 1.027 72 K CA -0.115 56.200 56.287 0.046 0.000 0.989 72 K CB 0.314 32.831 32.500 0.029 0.000 0.935 72 K HN 0.183 nan 8.250 nan 0.000 0.475 73 Q N 0.026 119.854 119.800 0.046 0.000 2.342 73 Q HA -0.187 4.164 4.340 0.019 0.000 0.196 73 Q C -0.029 176.030 176.000 0.098 0.000 0.629 73 Q CA 0.718 56.560 55.803 0.066 0.000 1.365 73 Q CB -1.317 27.463 28.738 0.070 0.000 1.406 73 Q HN 0.770 nan 8.270 nan 0.000 0.840 74 L N 1.849 123.104 121.223 0.053 0.000 2.769 74 L HA -0.108 4.243 4.340 0.019 0.000 0.293 74 L C 0.080 176.937 176.870 -0.022 0.000 1.224 74 L CA 1.356 56.187 54.840 -0.015 0.000 0.906 74 L CB -0.027 42.049 42.059 0.028 0.000 1.193 74 L HN 0.252 nan 8.230 nan 0.000 0.488 75 Y N 3.010 123.223 120.300 -0.144 0.000 2.625 75 Y HA 0.591 5.152 4.550 0.018 0.000 0.338 75 Y C -1.605 174.270 175.900 -0.041 0.000 1.123 75 Y CA -1.555 56.426 58.100 -0.200 0.000 1.046 75 Y CB 1.172 39.578 38.460 -0.089 0.000 1.299 75 Y HN 0.261 nan 8.280 nan 0.000 0.464 76 F N 2.339 122.382 119.950 0.155 0.000 2.467 76 F HA 0.406 4.944 4.527 0.018 0.000 0.336 76 F C -0.319 175.578 175.800 0.162 0.000 1.123 76 F CA -1.205 56.823 58.000 0.046 0.000 0.964 76 F CB 1.593 40.614 39.000 0.033 0.000 1.136 76 F HN 0.499 nan 8.300 nan 0.000 0.447 77 N N 4.596 123.479 118.700 0.304 0.000 2.472 77 N HA 0.392 5.143 4.740 0.019 0.000 0.277 77 N C -0.904 174.650 175.510 0.073 0.000 1.081 77 N CA -0.208 52.934 53.050 0.152 0.000 0.973 77 N CB 1.806 40.386 38.487 0.156 0.000 1.105 77 N HN 0.513 nan 8.380 nan 0.000 0.470 78 L N 3.033 124.222 121.223 -0.057 0.000 2.298 78 L HA 0.377 4.728 4.340 0.019 0.000 0.284 78 L C -0.911 175.867 176.870 -0.153 0.000 1.013 78 L CA -0.747 54.079 54.840 -0.024 0.000 0.824 78 L CB 0.589 42.659 42.059 0.018 0.000 1.221 78 L HN 0.399 nan 8.230 nan 0.000 0.418 79 Y N 4.234 124.563 120.300 0.048 0.000 2.478 79 Y HA 0.487 5.046 4.550 0.016 0.000 0.329 79 Y C 0.096 176.025 175.900 0.048 0.000 0.967 79 Y CA -0.390 57.738 58.100 0.046 0.000 1.255 79 Y CB 1.083 39.566 38.460 0.038 0.000 1.103 79 Y HN 0.414 nan 8.280 nan 0.000 0.497 80 I N 3.120 123.785 120.570 0.160 0.000 2.392 80 I HA 0.391 4.572 4.170 0.019 0.000 0.295 80 I C -0.115 176.084 176.117 0.137 0.000 0.985 80 I CA -0.242 61.138 61.300 0.134 0.000 1.221 80 I CB 1.593 39.655 38.000 0.103 0.000 1.366 80 I HN 0.477 nan 8.210 nan 0.000 0.467 81 T N 5.348 119.981 114.554 0.132 0.000 2.841 81 T HA 0.489 4.850 4.350 0.019 0.000 0.283 81 T C -0.512 174.244 174.700 0.092 0.000 1.000 81 T CA -0.494 61.665 62.100 0.098 0.000 0.977 81 T CB 1.975 70.882 68.868 0.066 0.000 0.979 81 T HN 0.174 nan 8.240 nan 0.000 0.446 82 V N 4.741 124.681 119.914 0.043 0.000 2.325 82 V HA 0.334 4.466 4.120 0.019 0.000 0.280 82 V C 0.088 176.091 176.094 -0.152 0.000 1.016 82 V CA -1.044 61.223 62.300 -0.054 0.000 0.818 82 V CB 0.591 32.464 31.823 0.083 0.000 1.019 82 V HN 1.017 nan 8.190 nan 0.000 0.434 83 N N 4.111 122.651 118.700 -0.268 0.000 2.688 83 N HA -0.253 4.498 4.740 0.019 0.000 0.258 83 N C 1.099 176.561 175.510 -0.081 0.000 1.016 83 N CA 1.616 54.561 53.050 -0.175 0.000 0.747 83 N CB -0.639 37.741 38.487 -0.177 0.000 0.895 83 N HN 1.377 nan 8.380 nan 0.000 0.543 84 T N -5.319 109.202 114.554 -0.054 0.000 7.013 84 T HA -0.313 4.049 4.350 0.019 0.000 0.288 84 T C 0.166 174.863 174.700 -0.004 0.000 2.146 84 T CA 1.579 63.666 62.100 -0.022 0.000 3.498 84 T CB -1.636 67.220 68.868 -0.020 0.000 1.517 84 T HN 0.457 nan 8.240 nan 0.000 1.113 85 M N 2.157 121.755 119.600 -0.003 0.000 2.084 85 M HA 0.373 4.865 4.480 0.019 0.000 0.351 85 M C 0.174 176.498 176.300 0.040 0.000 1.240 85 M CA -0.194 55.116 55.300 0.017 0.000 1.083 85 M CB 0.613 33.223 32.600 0.017 0.000 1.593 85 M HN 0.236 nan 8.290 nan 0.000 0.463 86 N N 3.325 122.055 118.700 0.049 0.000 2.520 86 N HA 0.443 5.195 4.740 0.019 0.000 0.273 86 N C -0.974 174.583 175.510 0.079 0.000 1.155 86 N CA -0.345 52.750 53.050 0.075 0.000 0.967 86 N CB 1.132 39.668 38.487 0.082 0.000 1.092 86 N HN 0.484 nan 8.380 nan 0.000 0.457 87 L N 2.478 123.756 121.223 0.091 0.000 2.375 87 L HA 0.536 4.888 4.340 0.019 0.000 0.268 87 L C -1.963 174.947 176.870 0.066 0.000 1.058 87 L CA -2.107 52.776 54.840 0.073 0.000 0.803 87 L CB 0.520 42.620 42.059 0.070 0.000 1.212 87 L HN 0.291 nan 8.230 nan 0.000 0.451 88 P HA 0.010 nan 4.420 nan 0.000 0.266 88 P C -0.497 176.776 177.300 -0.044 0.000 1.195 88 P CA -0.251 62.860 63.100 0.019 0.000 0.768 88 P CB 0.401 32.108 31.700 0.012 0.000 0.838 89 K N 2.782 123.108 120.400 -0.124 0.000 2.591 89 K HA -0.067 4.265 4.320 0.019 0.000 0.280 89 K C 0.028 176.505 176.600 -0.205 0.000 0.964 89 K CA 0.723 56.794 56.287 -0.360 0.000 1.014 89 K CB 0.262 32.510 32.500 -0.421 0.000 0.877 89 K HN 0.409 nan 8.250 nan 0.000 0.502 90 R N 2.302 122.674 120.500 -0.212 0.000 2.740 90 R HA 0.307 4.658 4.340 0.019 0.000 0.282 90 R C -0.914 175.347 176.300 -0.065 0.000 0.969 90 R CA -0.921 55.124 56.100 -0.092 0.000 0.918 90 R CB 1.908 32.187 30.300 -0.036 0.000 1.175 90 R HN 0.462 nan 8.270 nan 0.000 0.464 91 K N 1.748 122.135 120.400 -0.022 0.000 2.397 91 K HA 0.233 4.565 4.320 0.019 0.000 0.253 91 K C -1.100 175.525 176.600 0.042 0.000 0.932 91 K CA -0.569 55.733 56.287 0.025 0.000 0.795 91 K CB 1.509 33.982 32.500 -0.045 0.000 1.159 91 K HN 0.391 nan 8.250 nan 0.000 0.424 92 E N 3.439 123.707 120.200 0.114 0.000 2.182 92 E HA 0.178 4.539 4.350 0.019 0.000 0.258 92 E C -0.840 175.783 176.600 0.037 0.000 0.879 92 E CA -0.710 55.736 56.400 0.077 0.000 0.754 92 E CB 1.962 31.737 29.700 0.124 0.000 1.162 92 E HN 0.380 nan 8.360 nan 0.000 0.419 93 V N 4.943 124.858 119.914 0.001 0.000 2.521 93 V HA 0.044 4.175 4.120 0.019 0.000 0.286 93 V C 1.384 177.461 176.094 -0.028 0.000 1.034 93 V CA 0.112 62.408 62.300 -0.005 0.000 1.045 93 V CB 0.472 32.278 31.823 -0.027 0.000 0.974 93 V HN 0.613 nan 8.190 nan 0.000 0.480 94 I N 2.529 123.063 120.570 -0.061 0.000 3.194 94 I HA 0.143 4.325 4.170 0.019 0.000 0.271 94 I C 0.788 176.942 176.117 0.061 0.000 1.150 94 I CA 0.862 62.151 61.300 -0.018 0.000 1.440 94 I CB 0.100 37.987 38.000 -0.189 0.000 1.276 94 I HN 0.490 nan 8.210 nan 0.000 0.457 95 c N 3.253 121.870 118.600 0.029 0.000 2.271 95 c HA 0.486 5.067 4.570 0.019 0.000 0.323 95 c C 1.309 175.394 174.090 -0.008 0.000 1.245 95 c CA -0.693 55.641 56.329 0.007 0.000 1.548 95 c CB 1.019 43.551 42.510 0.037 0.000 2.214 95 c HN 0.306 nan 8.230 nan 0.000 0.477 96 R N 1.611 122.087 120.500 -0.039 0.000 2.449 96 R HA 0.629 4.980 4.340 0.019 0.000 0.130 96 R C 0.577 176.854 176.300 -0.038 0.000 1.404 96 R CA -0.458 55.620 56.100 -0.037 0.000 1.271 96 R CB 0.013 30.283 30.300 -0.049 0.000 1.431 96 R HN 0.692 nan 8.270 nan 0.000 0.477 97 G N -0.090 108.683 108.800 -0.044 0.000 2.448 97 G HA2 0.467 4.439 3.960 0.019 0.000 0.324 97 G HA3 0.467 4.439 3.960 0.019 0.000 0.324 97 G C -0.673 174.198 174.900 -0.048 0.000 1.203 97 G CA -0.167 44.909 45.100 -0.040 0.000 0.954 97 G HN 0.438 nan 8.290 nan 0.000 0.480 98 S N -0.142 115.532 115.700 -0.043 0.000 3.513 98 S HA -0.225 4.257 4.470 0.019 0.000 0.636 98 S C 0.700 175.263 174.600 -0.062 0.000 2.452 98 S CA 1.026 59.198 58.200 -0.046 0.000 2.644 98 S CB -0.969 62.205 63.200 -0.044 0.000 0.331 98 S HN 1.093 nan 8.310 nan 0.000 1.787 99 D N 0.316 120.678 120.400 -0.064 0.000 2.158 99 D HA 0.293 4.944 4.640 0.019 0.000 0.275 99 D C 1.187 177.420 176.300 -0.112 0.000 1.170 99 D CA 1.163 55.114 54.000 -0.081 0.000 1.007 99 D CB -0.027 40.733 40.800 -0.067 0.000 1.144 99 D HN 0.695 nan 8.370 nan 0.000 0.509 100 D N -1.496 118.829 120.400 -0.125 0.000 2.808 100 D HA -0.183 4.468 4.640 0.019 0.000 0.195 100 D C -0.772 175.367 176.300 -0.268 0.000 1.057 100 D CA 1.073 54.973 54.000 -0.167 0.000 1.026 100 D CB -0.955 39.762 40.800 -0.138 0.000 1.115 100 D HN 0.318 nan 8.370 nan 0.000 0.421 101 D N -0.888 119.367 120.400 -0.242 0.000 2.357 101 D HA 0.161 4.812 4.640 0.019 0.000 0.242 101 D C 0.400 176.470 176.300 -0.383 0.000 1.153 101 D CA -0.031 53.778 54.000 -0.317 0.000 0.918 101 D CB 0.083 40.764 40.800 -0.199 0.000 1.181 101 D HN 0.181 nan 8.370 nan 0.000 0.435 102 Y N 0.162 120.212 120.300 -0.416 0.000 2.457 102 Y HA -0.018 4.543 4.550 0.018 0.000 0.341 102 Y C 2.069 177.680 175.900 -0.483 0.000 1.240 102 Y CA 0.031 57.803 58.100 -0.546 0.000 1.437 102 Y CB 0.528 38.278 38.460 -1.184 0.000 1.328 102 Y HN 0.258 nan 8.280 nan 0.000 0.588 103 S N 1.695 117.339 115.700 -0.092 0.000 2.469 103 S HA -0.185 4.296 4.470 0.019 0.000 0.238 103 S C 1.555 176.158 174.600 0.004 0.000 0.998 103 S CA 1.207 59.388 58.200 -0.033 0.000 0.957 103 S CB -0.560 62.663 63.200 0.039 0.000 0.764 103 S HN 0.748 nan 8.310 nan 0.000 0.514 104 F N -0.169 119.842 119.950 0.102 0.000 2.502 104 F HA 0.071 4.609 4.527 0.018 0.000 0.298 104 F C 2.060 177.898 175.800 0.064 0.000 1.111 104 F CA -0.238 57.798 58.000 0.061 0.000 1.445 104 F CB -1.225 37.795 39.000 0.034 0.000 1.081 104 F HN 0.089 nan 8.300 nan 0.000 0.558 105 c N 1.514 120.052 118.600 -0.104 0.000 2.410 105 c HA -0.114 4.467 4.570 0.019 0.000 0.281 105 c C 2.516 176.631 174.090 0.043 0.000 1.318 105 c CA 0.881 57.211 56.329 0.001 0.000 1.776 105 c CB -1.433 41.005 42.510 -0.120 0.000 1.942 105 c HN 0.492 nan 8.230 nan 0.000 0.508 106 R N 1.076 121.591 120.500 0.025 0.000 2.320 106 R HA 0.268 4.619 4.340 0.019 0.000 0.211 106 R C 0.730 177.058 176.300 0.046 0.000 0.931 106 R CA 0.021 56.136 56.100 0.026 0.000 1.071 106 R CB -0.137 30.167 30.300 0.008 0.000 1.025 106 R HN 0.425 nan 8.270 nan 0.000 0.495 107 A N 1.495 124.363 122.820 0.081 0.000 2.440 107 A HA 0.318 4.649 4.320 0.019 0.000 0.251 107 A C 0.033 177.645 177.584 0.047 0.000 1.089 107 A CA -0.133 51.946 52.037 0.069 0.000 0.779 107 A CB 0.308 19.366 19.000 0.097 0.000 1.022 107 A HN 0.184 nan 8.150 nan 0.000 0.492 108 L N 1.593 122.830 121.223 0.023 0.000 2.332 108 L HA 0.407 4.758 4.340 0.019 0.000 0.269 108 L C 0.631 177.499 176.870 -0.004 0.000 1.016 108 L CA -1.195 53.652 54.840 0.012 0.000 0.809 108 L CB 1.364 43.428 42.059 0.008 0.000 1.280 108 L HN 0.893 nan 8.230 nan 0.000 0.447 109 K N 0.297 120.689 120.400 -0.012 0.000 2.530 109 K HA 0.112 4.443 4.320 0.019 0.000 0.280 109 K C 0.787 177.379 176.600 -0.012 0.000 1.004 109 K CA 0.567 56.836 56.287 -0.029 0.000 1.071 109 K CB -0.115 32.367 32.500 -0.031 0.000 0.876 109 K HN 0.839 nan 8.250 nan 0.000 0.487 110 G N 1.830 110.625 108.800 -0.008 0.000 2.225 110 G HA2 -0.304 3.667 3.960 0.019 0.000 0.254 110 G HA3 -0.304 3.667 3.960 0.019 0.000 0.254 110 G C -0.389 174.507 174.900 -0.007 0.000 0.988 110 G CA 0.242 45.354 45.100 0.020 0.000 0.625 110 G HN 0.722 nan 8.290 nan 0.000 0.527 111 E N 1.976 122.161 120.200 -0.025 0.000 2.089 111 E HA 0.409 4.770 4.350 0.019 0.000 0.284 111 E C 0.129 176.686 176.600 -0.071 0.000 1.023 111 E CA -0.201 56.181 56.400 -0.030 0.000 0.819 111 E CB 0.598 30.291 29.700 -0.011 0.000 1.076 111 E HN 0.194 nan 8.360 nan 0.000 0.396 112 T N 2.262 116.760 114.554 -0.093 0.000 2.819 112 T HA -0.029 4.332 4.350 0.019 0.000 0.282 112 T C 0.135 174.703 174.700 -0.221 0.000 1.013 112 T CA 0.058 62.035 62.100 -0.206 0.000 1.159 112 T CB 0.149 68.903 68.868 -0.190 0.000 1.007 112 T HN 0.096 nan 8.240 nan 0.000 0.514 113 V N 4.899 124.631 119.914 -0.302 0.000 2.370 113 V HA 0.410 4.541 4.120 0.019 0.000 0.279 113 V C 0.380 176.239 176.094 -0.392 0.000 1.029 113 V CA -0.721 61.451 62.300 -0.213 0.000 0.870 113 V CB 1.334 33.100 31.823 -0.096 0.000 0.984 113 V HN 0.841 nan 8.190 nan 0.000 0.451 114 N N 3.118 121.678 118.700 -0.233 0.000 2.725 114 N HA 0.304 5.055 4.740 0.019 0.000 0.248 114 N C -0.756 174.759 175.510 0.009 0.000 1.402 114 N CA 0.016 52.975 53.050 -0.152 0.000 0.766 114 N CB 1.483 39.951 38.487 -0.031 0.000 1.223 114 N HN 0.681 nan 8.380 nan 0.000 0.515 115 T N -0.284 114.184 114.554 -0.143 0.000 2.838 115 T HA 0.669 5.031 4.350 0.019 0.000 0.292 115 T C -1.152 173.520 174.700 -0.046 0.000 1.113 115 T CA -0.135 61.967 62.100 0.003 0.000 1.008 115 T CB 1.231 70.171 68.868 0.120 0.000 1.259 115 T HN 0.155 nan 8.240 nan 0.000 0.520 116 T N 1.883 116.519 114.554 0.136 0.000 2.861 116 T HA 0.723 5.085 4.350 0.019 0.000 0.287 116 T C -0.991 173.799 174.700 0.151 0.000 1.003 116 T CA -0.350 61.857 62.100 0.179 0.000 0.977 116 T CB 0.723 69.740 68.868 0.249 0.000 0.996 116 T HN 0.446 nan 8.240 nan 0.000 0.448 117 I N 1.607 122.260 120.570 0.139 0.000 2.582 117 I HA 0.386 4.567 4.170 0.019 0.000 0.292 117 I C 0.174 176.408 176.117 0.195 0.000 1.066 117 I CA -0.662 60.731 61.300 0.156 0.000 1.053 117 I CB 2.332 40.353 38.000 0.035 0.000 1.241 117 I HN 0.493 nan 8.210 nan 0.000 0.421 118 S N 5.177 120.991 115.700 0.190 0.000 2.584 118 S HA 0.642 5.124 4.470 0.019 0.000 0.273 118 S C -0.651 174.066 174.600 0.196 0.000 1.311 118 S CA -0.334 57.932 58.200 0.109 0.000 1.034 118 S CB 0.582 63.817 63.200 0.059 0.000 0.939 118 S HN 0.430 nan 8.310 nan 0.000 0.513 119 F N -0.569 119.428 119.950 0.077 0.000 2.613 119 F HA 0.814 5.353 4.527 0.019 0.000 0.310 119 F C -0.559 175.287 175.800 0.076 0.000 1.085 119 F CA -1.016 57.030 58.000 0.078 0.000 0.945 119 F CB 1.486 40.520 39.000 0.057 0.000 1.298 119 F HN 0.393 nan 8.300 nan 0.000 0.455 120 S N 3.252 119.144 115.700 0.319 0.000 2.779 120 S HA 0.506 4.987 4.470 0.019 0.000 0.293 120 S C -1.691 173.118 174.600 0.349 0.000 1.150 120 S CA -0.458 57.873 58.200 0.218 0.000 1.057 120 S CB 0.256 63.504 63.200 0.080 0.000 1.021 120 S HN 0.755 nan 8.310 nan 0.000 0.485 121 F N 6.620 126.718 119.950 0.247 0.000 2.405 121 F HA 0.406 4.942 4.527 0.015 0.000 0.355 121 F C 1.319 177.155 175.800 0.059 0.000 1.121 121 F CA -0.693 57.382 58.000 0.126 0.000 1.112 121 F CB 0.933 39.989 39.000 0.093 0.000 1.126 121 F HN 0.739 nan 8.300 nan 0.000 0.481 122 K N 4.388 124.412 120.400 -0.627 0.000 2.148 122 K HA 0.361 4.692 4.320 0.019 0.000 0.204 122 K C 0.649 176.790 176.600 -0.766 0.000 1.050 122 K CA 0.887 56.846 56.287 -0.547 0.000 0.942 122 K CB -0.283 32.025 32.500 -0.319 0.000 0.724 122 K HN 0.903 nan 8.250 nan 0.000 0.446 123 G N 0.668 108.527 108.800 -1.569 0.000 2.587 123 G HA2 -0.030 3.941 3.960 0.019 0.000 0.686 123 G HA3 -0.030 3.941 3.960 0.019 0.000 0.686 123 G C -1.127 173.526 174.900 -0.412 0.000 1.236 123 G CA -0.582 43.999 45.100 -0.865 0.000 0.820 123 G HN 0.191 nan 8.290 nan 0.000 0.645 124 I N 1.313 121.822 120.570 -0.102 0.000 2.382 124 I HA 0.331 4.512 4.170 0.019 0.000 0.286 124 I C 0.695 176.794 176.117 -0.030 0.000 1.002 124 I CA -0.773 60.517 61.300 -0.016 0.000 1.135 124 I CB 1.755 39.785 38.000 0.051 0.000 1.288 124 I HN 0.352 nan 8.210 nan 0.000 0.448 125 K N 5.624 125.963 120.400 -0.101 0.000 2.237 125 K HA 0.342 4.673 4.320 0.019 0.000 0.270 125 K C 0.012 176.537 176.600 -0.125 0.000 1.015 125 K CA -0.241 55.884 56.287 -0.269 0.000 0.949 125 K CB 0.495 32.685 32.500 -0.518 0.000 0.976 125 K HN 0.505 nan 8.250 nan 0.000 0.472 126 F N -0.684 119.296 119.950 0.051 0.000 3.093 126 F HA -0.293 4.242 4.527 0.013 0.000 0.287 126 F C 0.769 176.598 175.800 0.049 0.000 0.882 126 F CA -0.128 57.895 58.000 0.038 0.000 1.063 126 F CB -1.722 37.295 39.000 0.029 0.000 1.097 126 F HN 0.399 nan 8.300 nan 0.000 0.604 127 S N 1.297 117.118 115.700 0.202 0.000 2.558 127 S HA 0.378 4.859 4.470 0.019 0.000 0.293 127 S C 0.062 174.656 174.600 -0.010 0.000 1.292 127 S CA 0.541 58.883 58.200 0.236 0.000 1.063 127 S CB 0.499 63.885 63.200 0.309 0.000 0.831 127 S HN 0.460 nan 8.310 nan 0.000 0.499 128 K N 2.283 122.724 120.400 0.069 0.000 2.642 128 K HA 0.628 4.960 4.320 0.019 0.000 0.290 128 K C 0.211 176.818 176.600 0.011 0.000 1.006 128 K CA -0.679 55.517 56.287 -0.152 0.000 0.869 128 K CB 0.461 32.877 32.500 -0.138 0.000 1.499 128 K HN 0.978 nan 8.250 nan 0.000 0.403 129 G N 1.100 109.913 108.800 0.022 0.000 2.498 129 G HA2 -0.268 3.703 3.960 0.019 0.000 0.251 129 G HA3 -0.268 3.703 3.960 0.019 0.000 0.251 129 G C -1.168 173.735 174.900 0.005 0.000 1.170 129 G CA 0.386 45.473 45.100 -0.021 0.000 0.944 129 G HN 0.954 nan 8.290 nan 0.000 0.567 130 K N -0.348 119.938 120.400 -0.191 0.000 2.468 130 K HA 0.676 5.007 4.320 0.019 0.000 0.252 130 K C -1.626 174.791 176.600 -0.304 0.000 0.932 130 K CA -0.909 55.327 56.287 -0.086 0.000 0.794 130 K CB 1.387 33.876 32.500 -0.018 0.000 1.241 130 K HN 0.585 nan 8.250 nan 0.000 0.428 131 Y N 1.563 121.900 120.300 0.061 0.000 2.485 131 Y HA 0.476 5.036 4.550 0.016 0.000 0.345 131 Y C -0.329 175.594 175.900 0.038 0.000 0.998 131 Y CA -0.792 57.337 58.100 0.049 0.000 1.059 131 Y CB 2.180 40.667 38.460 0.045 0.000 1.234 131 Y HN 0.357 nan 8.280 nan 0.000 0.461 132 K N 1.353 121.862 120.400 0.182 0.000 2.375 132 K HA 0.731 5.062 4.320 0.019 0.000 0.249 132 K C -1.677 175.005 176.600 0.137 0.000 0.942 132 K CA -0.759 55.607 56.287 0.132 0.000 0.806 132 K CB 2.454 35.002 32.500 0.081 0.000 1.227 132 K HN 0.699 nan 8.250 nan 0.000 0.430 133 C N 2.624 122.008 119.300 0.139 0.000 2.432 133 C HA 0.407 4.878 4.460 0.019 0.000 0.334 133 C C -0.819 174.273 174.990 0.169 0.000 1.155 133 C CA -0.481 58.618 59.018 0.135 0.000 1.335 133 C CB 0.382 28.161 27.740 0.065 0.000 1.964 133 C HN 0.598 nan 8.230 nan 0.000 0.444 134 V N 6.877 126.883 119.914 0.154 0.000 2.432 134 V HA 0.331 4.462 4.120 0.019 0.000 0.271 134 V C 0.163 176.341 176.094 0.140 0.000 1.046 134 V CA -0.149 62.227 62.300 0.127 0.000 0.945 134 V CB 1.430 33.313 31.823 0.101 0.000 0.992 134 V HN 0.680 nan 8.190 nan 0.000 0.471 135 V N 4.939 124.894 119.914 0.068 0.000 2.311 135 V HA 0.298 4.429 4.120 0.019 0.000 0.275 135 V C 0.264 176.321 176.094 -0.062 0.000 1.022 135 V CA -0.483 61.788 62.300 -0.047 0.000 0.830 135 V CB 1.120 32.848 31.823 -0.158 0.000 1.012 135 V HN 0.921 nan 8.190 nan 0.000 0.452 136 E N 3.682 123.873 120.200 -0.014 0.000 2.044 136 E HA 0.575 4.936 4.350 0.019 0.000 0.282 136 E C -0.010 176.487 176.600 -0.171 0.000 1.031 136 E CA -0.370 56.004 56.400 -0.044 0.000 0.824 136 E CB 0.953 30.710 29.700 0.094 0.000 1.076 136 E HN 0.829 nan 8.360 nan 0.000 0.395 137 A N 5.465 128.013 122.820 -0.454 0.000 2.260 137 A HA 0.493 4.824 4.320 0.019 0.000 0.308 137 A C -0.491 176.811 177.584 -0.469 0.000 1.254 137 A CA -0.445 51.274 52.037 -0.530 0.000 0.874 137 A CB 0.227 18.360 19.000 -1.444 0.000 1.153 137 A HN 0.650 nan 8.150 nan 0.000 0.527 138 I N 2.353 122.614 120.570 -0.514 0.000 2.569 138 I HA 0.615 4.796 4.170 0.019 0.000 0.296 138 I C 0.466 176.326 176.117 -0.428 0.000 1.028 138 I CA -0.090 60.896 61.300 -0.524 0.000 1.082 138 I CB 2.362 39.909 38.000 -0.756 0.000 1.264 138 I HN 0.833 nan 8.210 nan 0.000 0.429 139 S N 2.577 118.154 115.700 -0.206 0.000 2.757 139 S HA 0.758 5.239 4.470 0.019 0.000 0.285 139 S C 0.437 175.020 174.600 -0.028 0.000 1.196 139 S CA -0.065 58.084 58.200 -0.085 0.000 0.856 139 S CB 1.196 64.369 63.200 -0.045 0.000 1.212 139 S HN 1.425 nan 8.310 nan 0.000 0.516 140 G N 0.913 109.715 108.800 0.003 0.000 2.212 140 G HA2 -0.291 3.681 3.960 0.019 0.000 0.266 140 G HA3 -0.291 3.681 3.960 0.019 0.000 0.266 140 G C 0.460 175.369 174.900 0.015 0.000 0.978 140 G CA 0.972 46.076 45.100 0.007 0.000 0.632 140 G HN 2.153 nan 8.290 nan 0.000 0.537 141 S N 2.193 117.910 115.700 0.028 0.000 4.359 141 S HA 0.163 4.644 4.470 0.019 0.000 0.523 141 S C -0.713 173.902 174.600 0.025 0.000 0.950 141 S CA 0.297 58.519 58.200 0.037 0.000 1.346 141 S CB -0.371 62.863 63.200 0.056 0.000 0.952 141 S HN 0.755 nan 8.310 nan 0.000 0.516 142 P HA -0.123 nan 4.420 nan 0.000 0.255 142 P C -0.325 176.986 177.300 0.019 0.000 1.114 142 P CA 0.810 63.922 63.100 0.019 0.000 0.765 142 P CB 0.033 31.740 31.700 0.011 0.000 0.694 143 E N 2.445 122.663 120.200 0.030 0.000 2.259 143 E HA 0.253 4.614 4.350 0.019 0.000 0.281 143 E C -0.029 176.572 176.600 0.001 0.000 1.037 143 E CA -0.209 56.206 56.400 0.025 0.000 0.854 143 E CB 0.680 30.422 29.700 0.069 0.000 1.051 143 E HN 0.406 nan 8.360 nan 0.000 0.409 144 E N 1.675 121.859 120.200 -0.027 0.000 2.393 144 E HA 0.299 4.661 4.350 0.019 0.000 0.273 144 E C -1.052 175.507 176.600 -0.068 0.000 0.918 144 E CA -0.805 55.574 56.400 -0.035 0.000 0.773 144 E CB 1.882 31.563 29.700 -0.032 0.000 1.275 144 E HN 0.361 nan 8.360 nan 0.000 0.451 145 M N 2.988 122.552 119.600 -0.060 0.000 2.219 145 M HA 0.115 4.606 4.480 0.019 0.000 0.353 145 M C 0.174 176.428 176.300 -0.077 0.000 1.304 145 M CA -0.053 55.194 55.300 -0.088 0.000 1.115 145 M CB 0.513 33.080 32.600 -0.054 0.000 1.664 145 M HN 0.644 nan 8.290 nan 0.000 0.459 146 L N 7.041 128.184 121.223 -0.134 0.000 2.130 146 L HA 0.411 4.762 4.340 0.019 0.000 0.200 146 L C -0.341 176.585 176.870 0.093 0.000 1.075 146 L CA 1.499 56.307 54.840 -0.053 0.000 0.768 146 L CB 0.134 42.107 42.059 -0.143 0.000 0.933 146 L HN 0.743 nan 8.230 nan 0.000 0.451 147 F N -3.333 116.622 119.950 0.009 0.000 2.741 147 F HA 0.518 5.055 4.527 0.018 0.000 0.313 147 F C -1.156 174.619 175.800 -0.041 0.000 1.153 147 F CA -1.616 56.385 58.000 0.001 0.000 0.931 147 F CB 0.831 39.810 39.000 -0.034 0.000 1.335 147 F HN -0.208 nan 8.300 nan 0.000 0.460 148 c N 3.084 121.889 118.600 0.342 0.000 2.446 148 c HA 0.842 5.423 4.570 0.019 0.000 0.329 148 c C -1.314 172.841 174.090 0.107 0.000 1.166 148 c CA -0.581 55.849 56.329 0.167 0.000 1.341 148 c CB 0.526 43.082 42.510 0.078 0.000 1.970 148 c HN 0.835 nan 8.230 nan 0.000 0.452 149 L N 4.460 125.672 121.223 -0.019 0.000 2.381 149 L HA 0.616 4.967 4.340 0.019 0.000 0.268 149 L C -0.394 176.301 176.870 -0.292 0.000 0.997 149 L CA -0.311 54.331 54.840 -0.330 0.000 0.818 149 L CB 1.949 43.563 42.059 -0.742 0.000 1.310 149 L HN 0.684 nan 8.230 nan 0.000 0.416 150 E N 2.476 122.482 120.200 -0.324 0.000 2.141 150 E HA 0.401 4.762 4.350 0.019 0.000 0.259 150 E C -1.484 174.968 176.600 -0.247 0.000 0.883 150 E CA -0.548 55.740 56.400 -0.187 0.000 0.744 150 E CB 0.787 30.428 29.700 -0.098 0.000 1.150 150 E HN 0.304 nan 8.360 nan 0.000 0.420 151 F N 2.966 122.876 119.950 -0.066 0.000 2.396 151 F HA 0.314 4.851 4.527 0.017 0.000 0.343 151 F C 0.059 175.828 175.800 -0.050 0.000 1.104 151 F CA -0.614 57.347 58.000 -0.064 0.000 1.161 151 F CB 1.358 40.285 39.000 -0.122 0.000 1.146 151 F HN 0.153 nan 8.300 nan 0.000 0.522 152 V N 5.202 125.182 119.914 0.109 0.000 2.448 152 V HA 0.401 4.533 4.120 0.019 0.000 0.295 152 V C -0.408 175.737 176.094 0.085 0.000 1.025 152 V CA -0.670 61.668 62.300 0.063 0.000 0.859 152 V CB 1.602 33.411 31.823 -0.024 0.000 0.988 152 V HN 0.442 nan 8.190 nan 0.000 0.431 153 I N 6.248 126.893 120.570 0.126 0.000 2.390 153 I HA 0.388 4.570 4.170 0.019 0.000 0.283 153 I C -0.548 175.694 176.117 0.209 0.000 1.016 153 I CA -0.293 61.082 61.300 0.126 0.000 1.151 153 I CB 1.512 39.544 38.000 0.052 0.000 1.293 153 I HN 0.400 nan 8.210 nan 0.000 0.458 154 L N 6.604 127.931 121.223 0.174 0.000 2.264 154 L HA 0.404 4.755 4.340 0.019 0.000 0.289 154 L C 0.096 177.089 176.870 0.206 0.000 1.044 154 L CA -0.080 54.880 54.840 0.199 0.000 0.807 154 L CB 0.404 42.565 42.059 0.170 0.000 1.192 154 L HN 0.492 nan 8.230 nan 0.000 0.425 155 H N 4.956 124.144 119.070 0.197 0.000 2.964 155 H HA 0.072 4.641 4.556 0.021 0.000 0.328 155 H C -0.513 174.889 175.328 0.124 0.000 1.030 155 H CA 0.028 56.180 56.048 0.172 0.000 1.445 155 H CB 0.799 30.684 29.762 0.205 0.000 1.449 155 H HN 0.585 nan 8.280 nan 0.000 0.581 156 Q N 6.309 126.045 119.800 -0.105 0.000 2.315 156 Q HA -0.004 4.347 4.340 0.019 0.000 0.289 156 Q C -1.493 174.646 176.000 0.231 0.000 1.044 156 Q CA -1.280 54.554 55.803 0.051 0.000 0.920 156 Q CB 0.686 29.410 28.738 -0.023 0.000 1.214 156 Q HN 0.609 nan 8.270 nan 0.000 0.392 157 P HA -0.079 nan 4.420 nan 0.000 0.231 157 P C 0.338 177.716 177.300 0.131 0.000 1.168 157 P CA 0.855 64.049 63.100 0.157 0.000 0.779 157 P CB 0.341 32.100 31.700 0.100 0.000 0.844 158 N N -0.845 117.920 118.700 0.109 0.000 2.320 158 N HA 0.104 4.856 4.740 0.019 0.000 0.237 158 N C -0.352 175.218 175.510 0.100 0.000 1.129 158 N CA -0.325 52.776 53.050 0.086 0.000 0.854 158 N CB -0.165 38.356 38.487 0.056 0.000 1.083 158 N HN -0.115 nan 8.380 nan 0.000 0.504 159 S N -0.639 115.157 115.700 0.160 0.000 2.546 159 S HA 0.502 4.983 4.470 0.019 0.000 0.274 159 S C -1.032 173.753 174.600 0.307 0.000 1.121 159 S CA -0.743 57.564 58.200 0.179 0.000 0.887 159 S CB 0.949 64.219 63.200 0.117 0.000 1.094 159 S HN 0.262 nan 8.310 nan 0.000 0.474 160 N N 0.000 118.832 118.700 0.219 0.000 1.763 160 N HA 0.000 4.751 4.740 0.019 0.000 0.220 160 N CA 0.000 53.181 53.050 0.218 0.000 0.885 160 N CB 0.000 38.570 38.487 0.139 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667