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 2e59_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 0.000 176.590 176.600 -0.017 0.000 1.382 17 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 17 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 18 A N 3.546 126.353 122.820 -0.022 0.000 2.445 18 A HA 0.258 4.590 4.320 0.019 0.000 0.242 18 A C 0.249 177.812 177.584 -0.036 0.000 1.075 18 A CA -0.116 51.905 52.037 -0.027 0.000 0.777 18 A CB 0.308 19.291 19.000 -0.029 0.000 1.013 18 A HN 0.630 nan 8.150 nan 0.000 0.493 19 Q N 1.433 121.212 119.800 -0.035 0.000 2.300 19 Q HA 0.295 4.647 4.340 0.019 0.000 0.280 19 Q C -0.732 175.216 176.000 -0.086 0.000 1.033 19 Q CA 0.399 56.180 55.803 -0.036 0.000 0.903 19 Q CB 0.263 28.987 28.738 -0.024 0.000 1.195 19 Q HN 0.502 nan 8.270 nan 0.000 0.386 20 K N 2.616 122.949 120.400 -0.112 0.000 2.249 20 K HA 0.099 4.430 4.320 0.019 0.000 0.280 20 K C -0.537 175.778 176.600 -0.475 0.000 1.033 20 K CA -0.429 55.694 56.287 -0.274 0.000 0.946 20 K CB 0.978 33.301 32.500 -0.295 0.000 1.005 20 K HN 0.612 nan 8.250 nan 0.000 0.469 21 Q N 2.437 121.919 119.800 -0.530 0.000 2.282 21 Q HA 0.258 4.610 4.340 0.019 0.000 0.260 21 Q C -1.628 173.879 176.000 -0.821 0.000 0.964 21 Q CA -0.638 54.805 55.803 -0.600 0.000 0.880 21 Q CB 0.836 29.341 28.738 -0.389 0.000 1.286 21 Q HN 0.477 nan 8.270 nan 0.000 0.445 22 Y N 2.285 122.179 120.300 -0.677 0.000 2.335 22 Y HA 0.382 4.943 4.550 0.019 0.000 0.338 22 Y C -1.049 174.473 175.900 -0.631 0.000 0.977 22 Y CA -0.621 57.084 58.100 -0.659 0.000 1.114 22 Y CB 0.959 38.700 38.460 -1.199 0.000 1.182 22 Y HN 0.571 nan 8.280 nan 0.000 0.463 23 W N 2.641 123.913 121.300 -0.048 0.000 2.390 23 W HA 0.512 5.184 4.660 0.019 0.000 0.312 23 W C 0.315 176.890 176.519 0.093 0.000 1.123 23 W CA -0.565 56.790 57.345 0.016 0.000 1.202 23 W CB 0.969 30.426 29.460 -0.005 0.000 1.251 23 W HN 0.331 nan 8.180 nan 0.000 0.511 24 V N 1.958 122.065 119.914 0.321 0.000 2.490 24 V HA 0.067 4.199 4.120 0.019 0.000 0.238 24 V C 0.662 176.880 176.094 0.207 0.000 1.056 24 V CA 0.866 63.321 62.300 0.258 0.000 1.075 24 V CB -0.490 31.474 31.823 0.236 0.000 0.746 24 V HN 0.765 nan 8.190 nan 0.000 0.479 25 c N -1.259 117.465 118.600 0.207 0.000 3.253 25 c HA 0.609 5.190 4.570 0.019 0.000 0.342 25 c C -1.508 172.668 174.090 0.144 0.000 1.306 25 c CA -1.232 55.185 56.329 0.147 0.000 1.207 25 c CB 0.830 43.401 42.510 0.101 0.000 1.479 25 c HN 0.301 nan 8.230 nan 0.000 0.469 26 N N 1.143 119.899 118.700 0.093 0.000 2.372 26 N HA 0.779 5.530 4.740 0.019 0.000 0.291 26 N C 0.051 175.584 175.510 0.039 0.000 1.024 26 N CA 0.026 53.115 53.050 0.066 0.000 0.873 26 N CB 2.302 40.807 38.487 0.030 0.000 1.206 26 N HN 1.044 nan 8.380 nan 0.000 0.486 27 S N -0.028 115.687 115.700 0.025 0.000 2.667 27 S HA 0.353 4.834 4.470 0.019 0.000 0.292 27 S C 1.264 175.863 174.600 -0.001 0.000 1.108 27 S CA -0.131 58.079 58.200 0.016 0.000 0.992 27 S CB 0.442 63.651 63.200 0.016 0.000 1.269 27 S HN 0.429 nan 8.310 nan 0.000 0.528 28 S N 0.117 115.816 115.700 -0.003 0.000 2.453 28 S HA -0.060 4.421 4.470 0.019 0.000 0.231 28 S C 0.867 175.441 174.600 -0.043 0.000 1.005 28 S CA 1.162 59.356 58.200 -0.009 0.000 0.949 28 S CB -0.673 62.531 63.200 0.006 0.000 0.774 28 S HN 0.882 nan 8.310 nan 0.000 0.510 29 D N 0.446 120.796 120.400 -0.082 0.000 2.520 29 D HA 0.432 5.083 4.640 0.019 0.000 0.223 29 D C 0.103 176.211 176.300 -0.321 0.000 1.186 29 D CA 0.169 54.032 54.000 -0.229 0.000 0.821 29 D CB 0.275 40.970 40.800 -0.175 0.000 1.072 29 D HN 0.462 nan 8.370 nan 0.000 0.518 30 A N -0.276 122.466 122.820 -0.130 0.000 2.498 30 A HA 0.702 5.033 4.320 0.019 0.000 0.298 30 A C -1.069 176.526 177.584 0.018 0.000 1.075 30 A CA -0.657 51.341 52.037 -0.065 0.000 0.714 30 A CB 2.062 21.032 19.000 -0.049 0.000 1.299 30 A HN 0.072 nan 8.150 nan 0.000 0.407 31 S N 1.358 117.109 115.700 0.085 0.000 2.605 31 S HA 0.703 5.185 4.470 0.019 0.000 0.308 31 S C -0.994 173.730 174.600 0.207 0.000 1.113 31 S CA -0.443 57.864 58.200 0.179 0.000 1.049 31 S CB 0.056 63.401 63.200 0.241 0.000 1.001 31 S HN 0.518 nan 8.310 nan 0.000 0.480 32 I N 4.459 125.159 120.570 0.217 0.000 2.406 32 I HA 0.507 4.689 4.170 0.019 0.000 0.290 32 I C 0.051 176.249 176.117 0.135 0.000 0.999 32 I CA -0.355 61.033 61.300 0.148 0.000 1.124 32 I CB 2.023 40.078 38.000 0.092 0.000 1.289 32 I HN 0.757 nan 8.210 nan 0.000 0.441 33 S N 5.368 121.046 115.700 -0.038 0.000 2.685 33 S HA 0.829 5.311 4.470 0.019 0.000 0.282 33 S C -1.150 173.371 174.600 -0.131 0.000 1.159 33 S CA -0.692 57.326 58.200 -0.305 0.000 0.833 33 S CB 2.342 64.872 63.200 -1.117 0.000 1.151 33 S HN 0.636 nan 8.310 nan 0.000 0.485 34 Y N -1.826 118.214 120.300 -0.433 0.000 2.670 34 Y HA 0.840 5.401 4.550 0.019 0.000 0.334 34 Y C -0.791 174.864 175.900 -0.408 0.000 1.185 34 Y CA -0.624 57.147 58.100 -0.549 0.000 1.053 34 Y CB 0.914 38.730 38.460 -1.074 0.000 1.298 34 Y HN 1.057 nan 8.280 nan 0.000 0.459 35 T N -1.915 112.450 114.554 -0.314 0.000 2.901 35 T HA 0.552 4.913 4.350 0.019 0.000 0.293 35 T C -1.582 172.984 174.700 -0.222 0.000 1.084 35 T CA -0.871 61.087 62.100 -0.236 0.000 1.008 35 T CB 1.318 70.102 68.868 -0.141 0.000 1.170 35 T HN 0.579 nan 8.240 nan 0.000 0.509 36 Y N 1.025 121.343 120.300 0.030 0.000 2.402 36 Y HA 0.424 4.986 4.550 0.020 0.000 0.333 36 Y C 1.488 177.387 175.900 -0.002 0.000 1.076 36 Y CA -0.752 57.356 58.100 0.013 0.000 1.299 36 Y CB -0.050 38.430 38.460 0.033 0.000 1.197 36 Y HN 0.957 nan 8.280 nan 0.000 0.517 37 c N 0.801 119.470 118.600 0.114 0.000 2.352 37 c HA 0.644 5.226 4.570 0.019 0.000 0.387 37 c C 0.653 174.797 174.090 0.090 0.000 1.294 37 c CA -0.937 55.433 56.329 0.069 0.000 2.137 37 c CB 0.924 43.443 42.510 0.015 0.000 2.146 37 c HN 0.996 nan 8.230 nan 0.000 0.559 38 D N 0.456 120.885 120.400 0.048 0.000 3.229 38 D HA -0.217 4.434 4.640 0.019 0.000 0.210 38 D C -0.349 175.983 176.300 0.053 0.000 1.549 38 D CA 1.481 55.505 54.000 0.041 0.000 1.062 38 D CB -0.194 40.627 40.800 0.036 0.000 0.665 38 D HN 0.864 nan 8.370 nan 0.000 0.766 39 K N -0.260 120.168 120.400 0.047 0.000 2.326 39 K HA 0.256 4.587 4.320 0.019 0.000 0.275 39 K C -0.034 176.596 176.600 0.049 0.000 1.018 39 K CA -0.053 56.258 56.287 0.040 0.000 0.962 39 K CB 0.512 33.030 32.500 0.030 0.000 0.953 39 K HN 0.323 nan 8.250 nan 0.000 0.475 40 M N 3.934 123.547 119.600 0.022 0.000 2.227 40 M HA -0.025 4.467 4.480 0.019 0.000 0.349 40 M C -0.295 175.997 176.300 -0.013 0.000 1.443 40 M CA 0.432 55.712 55.300 -0.033 0.000 1.110 40 M CB 0.359 32.917 32.600 -0.071 0.000 1.773 40 M HN 0.488 nan 8.290 nan 0.000 0.463 41 Q N 3.013 122.810 119.800 -0.004 0.000 2.934 41 Q HA 0.357 4.708 4.340 0.019 0.000 0.219 41 Q C -1.001 175.107 176.000 0.181 0.000 1.024 41 Q CA -0.628 55.239 55.803 0.107 0.000 0.928 41 Q CB 0.201 29.028 28.738 0.148 0.000 1.594 41 Q HN 0.504 nan 8.270 nan 0.000 0.485 42 Y N 1.735 122.065 120.300 0.050 0.000 2.683 42 Y HA 0.062 4.623 4.550 0.019 0.000 0.340 42 Y C -1.544 174.425 175.900 0.114 0.000 1.245 42 Y CA -1.491 56.644 58.100 0.059 0.000 1.485 42 Y CB -0.950 37.536 38.460 0.044 0.000 1.328 42 Y HN 0.304 nan 8.280 nan 0.000 0.603 43 P HA 0.386 nan 4.420 nan 0.000 0.276 43 P C -0.756 176.730 177.300 0.311 0.000 1.261 43 P CA -0.315 62.863 63.100 0.130 0.000 0.800 43 P CB 1.548 33.267 31.700 0.032 0.000 1.066 44 I N -0.871 119.803 120.570 0.173 0.000 2.722 44 I HA 0.354 4.536 4.170 0.019 0.000 0.295 44 I C -1.015 175.094 176.117 -0.015 0.000 1.161 44 I CA -0.695 60.608 61.300 0.005 0.000 1.032 44 I CB 2.186 39.852 38.000 -0.558 0.000 1.244 44 I HN 0.217 nan 8.210 nan 0.000 0.421 45 S N 7.051 122.774 115.700 0.039 0.000 2.454 45 S HA 0.718 5.200 4.470 0.019 0.000 0.306 45 S C -0.906 173.683 174.600 -0.018 0.000 1.100 45 S CA -0.496 57.734 58.200 0.050 0.000 1.087 45 S CB 0.714 63.987 63.200 0.122 0.000 1.019 45 S HN 0.442 nan 8.310 nan 0.000 0.480 46 I N 5.098 125.659 120.570 -0.014 0.000 2.478 46 I HA 0.454 4.635 4.170 0.019 0.000 0.287 46 I C -0.595 175.553 176.117 0.051 0.000 1.042 46 I CA -0.554 60.710 61.300 -0.060 0.000 1.067 46 I CB 1.870 39.751 38.000 -0.199 0.000 1.233 46 I HN 0.579 nan 8.210 nan 0.000 0.431 47 N N 5.364 124.113 118.700 0.082 0.000 2.235 47 N HA 0.599 5.351 4.740 0.019 0.000 0.293 47 N C -1.461 174.121 175.510 0.119 0.000 1.083 47 N CA -0.520 52.604 53.050 0.123 0.000 0.801 47 N CB 3.371 41.959 38.487 0.168 0.000 1.559 47 N HN 0.100 nan 8.380 nan 0.000 0.472 48 V N 2.005 121.986 119.914 0.112 0.000 2.588 48 V HA 0.426 4.557 4.120 0.019 0.000 0.304 48 V C -0.584 175.614 176.094 0.173 0.000 1.042 48 V CA -0.699 61.690 62.300 0.148 0.000 0.877 48 V CB 1.746 33.598 31.823 0.048 0.000 0.996 48 V HN 0.678 nan 8.190 nan 0.000 0.425 49 N N 6.090 124.921 118.700 0.218 0.000 2.480 49 N HA 0.552 5.304 4.740 0.019 0.000 0.289 49 N C -2.920 172.639 175.510 0.081 0.000 1.073 49 N CA -1.504 51.623 53.050 0.127 0.000 0.885 49 N CB 3.205 41.745 38.487 0.089 0.000 1.421 49 N HN 0.315 nan 8.380 nan 0.000 0.503 50 P HA 0.131 nan 4.420 nan 0.000 0.276 50 P C 0.151 177.527 177.300 0.127 0.000 1.261 50 P CA -0.484 62.663 63.100 0.079 0.000 0.800 50 P CB 0.720 32.449 31.700 0.049 0.000 1.066 51 c N 1.697 120.353 118.600 0.094 0.000 2.611 51 c HA 0.081 4.663 4.570 0.019 0.000 0.416 51 c C 1.204 175.347 174.090 0.088 0.000 1.366 51 c CA -0.194 56.186 56.329 0.085 0.000 1.761 51 c CB -1.967 40.578 42.510 0.058 0.000 2.619 51 c HN 0.349 nan 8.230 nan 0.000 0.606 52 I N 5.310 125.912 120.570 0.053 0.000 2.710 52 I HA 0.052 4.234 4.170 0.019 0.000 0.286 52 I C 0.691 176.814 176.117 0.011 0.000 1.181 52 I CA 1.045 62.361 61.300 0.027 0.000 1.430 52 I CB 0.314 38.183 38.000 -0.219 0.000 1.367 52 I HN 0.647 nan 8.210 nan 0.000 0.577 53 E N 5.631 125.884 120.200 0.088 0.000 2.191 53 E HA 0.221 4.582 4.350 0.019 0.000 0.278 53 E C 0.582 177.284 176.600 0.170 0.000 0.972 53 E CA -0.559 55.892 56.400 0.086 0.000 0.804 53 E CB 1.733 31.486 29.700 0.089 0.000 1.110 53 E HN 0.548 nan 8.360 nan 0.000 0.394 54 L N 3.196 124.489 121.223 0.117 0.000 2.083 54 L HA -0.208 4.144 4.340 0.019 0.000 0.209 54 L C 2.206 179.221 176.870 0.242 0.000 1.083 54 L CA 1.420 56.386 54.840 0.210 0.000 0.752 54 L CB -0.306 41.833 42.059 0.133 0.000 0.899 54 L HN 0.499 nan 8.230 nan 0.000 0.433 55 K N 0.366 120.856 120.400 0.150 0.000 2.574 55 K HA 0.160 4.491 4.320 0.019 0.000 0.193 55 K C 0.465 177.087 176.600 0.037 0.000 1.035 55 K CA 0.634 56.964 56.287 0.073 0.000 0.982 55 K CB -0.216 32.322 32.500 0.063 0.000 0.795 55 K HN 0.194 nan 8.250 nan 0.000 0.491 56 G N 0.422 109.300 108.800 0.129 0.000 3.233 56 G HA2 0.039 4.011 3.960 0.019 0.000 0.686 56 G HA3 0.039 4.011 3.960 0.019 0.000 0.686 56 G C -0.651 174.342 174.900 0.156 0.000 1.153 56 G CA -0.403 44.751 45.100 0.090 0.000 0.853 56 G HN 0.689 nan 8.290 nan 0.000 0.582 57 S N 0.732 116.575 115.700 0.238 0.000 2.615 57 S HA 0.887 5.368 4.470 0.019 0.000 0.268 57 S C -0.715 173.991 174.600 0.178 0.000 1.146 57 S CA -0.280 58.022 58.200 0.170 0.000 0.818 57 S CB 2.115 65.417 63.200 0.171 0.000 1.111 57 S HN 1.506 nan 8.310 nan 0.000 0.465 58 K N -0.057 120.347 120.400 0.006 0.000 2.378 58 K HA 0.966 5.297 4.320 0.019 0.000 0.244 58 K C 0.172 176.458 176.600 -0.524 0.000 1.039 58 K CA -0.973 55.169 56.287 -0.241 0.000 0.863 58 K CB 1.654 34.049 32.500 -0.175 0.000 1.326 58 K HN 1.349 nan 8.250 nan 0.000 0.460 59 G N -0.046 108.105 108.800 -1.082 0.000 2.399 59 G HA2 0.269 4.240 3.960 0.019 0.000 0.256 59 G HA3 0.269 4.240 3.960 0.019 0.000 0.256 59 G C -1.959 172.451 174.900 -0.816 0.000 1.236 59 G CA -1.023 43.598 45.100 -0.798 0.000 0.914 59 G HN 0.378 nan 8.290 nan 0.000 0.482 60 L N 0.326 121.422 121.223 -0.211 0.000 2.386 60 L HA 0.684 5.036 4.340 0.019 0.000 0.271 60 L C -1.030 176.074 176.870 0.390 0.000 0.993 60 L CA -0.897 54.009 54.840 0.111 0.000 0.819 60 L CB 2.101 44.209 42.059 0.081 0.000 1.294 60 L HN 0.521 nan 8.230 nan 0.000 0.414 61 L N 3.366 124.827 121.223 0.396 0.000 2.265 61 L HA 0.405 4.757 4.340 0.019 0.000 0.289 61 L C -0.397 176.586 176.870 0.187 0.000 1.033 61 L CA 0.124 55.113 54.840 0.249 0.000 0.814 61 L CB 0.670 42.809 42.059 0.135 0.000 1.203 61 L HN 0.498 nan 8.230 nan 0.000 0.423 62 H N 6.358 125.476 119.070 0.079 0.000 2.489 62 H HA 0.419 4.987 4.556 0.019 0.000 0.322 62 H C -1.219 174.129 175.328 0.033 0.000 1.091 62 H CA -0.718 55.371 56.048 0.068 0.000 1.291 62 H CB 1.298 31.113 29.762 0.088 0.000 1.436 62 H HN 0.487 nan 8.280 nan 0.000 0.480 63 I N 6.680 126.917 120.570 -0.555 0.000 2.447 63 I HA 0.116 4.298 4.170 0.019 0.000 0.287 63 I C -0.767 175.079 176.117 -0.452 0.000 1.023 63 I CA -0.578 60.476 61.300 -0.411 0.000 1.083 63 I CB 1.120 38.913 38.000 -0.346 0.000 1.245 63 I HN 0.473 nan 8.210 nan 0.000 0.434 64 F N 8.029 127.796 119.950 -0.305 0.000 2.411 64 F HA 0.530 5.068 4.527 0.019 0.000 0.352 64 F C -1.331 174.508 175.800 0.065 0.000 1.123 64 F CA -0.402 57.544 58.000 -0.090 0.000 1.044 64 F CB 0.992 40.009 39.000 0.029 0.000 1.135 64 F HN 0.384 nan 8.300 nan 0.000 0.461 65 Y N 6.714 126.879 120.300 -0.226 0.000 2.441 65 Y HA 0.512 5.074 4.550 0.020 0.000 0.334 65 Y C -1.531 174.308 175.900 -0.103 0.000 1.061 65 Y CA -1.910 56.148 58.100 -0.069 0.000 1.032 65 Y CB 1.394 39.797 38.460 -0.095 0.000 1.266 65 Y HN 0.466 nan 8.280 nan 0.000 0.441 66 I N 9.045 129.453 120.570 -0.270 0.000 2.306 66 I HA 0.355 4.537 4.170 0.019 0.000 0.288 66 I C -2.288 173.470 176.117 -0.598 0.000 1.036 66 I CA -1.881 59.247 61.300 -0.288 0.000 1.221 66 I CB 1.146 39.130 38.000 -0.026 0.000 1.385 66 I HN 0.381 nan 8.210 nan 0.000 0.472 67 P HA 0.227 nan 4.420 nan 0.000 0.277 67 P C -0.228 176.826 177.300 -0.410 0.000 1.240 67 P CA -0.635 62.057 63.100 -0.679 0.000 0.798 67 P CB 0.753 32.293 31.700 -0.267 0.000 0.979 68 R N 0.375 120.587 120.500 -0.480 0.000 2.362 68 R HA 0.304 4.656 4.340 0.019 0.000 0.227 68 R C 0.381 176.536 176.300 -0.241 0.000 0.905 68 R CA -0.196 55.586 56.100 -0.531 0.000 1.067 68 R CB 0.292 30.019 30.300 -0.953 0.000 1.078 68 R HN 0.233 nan 8.270 nan 0.000 0.516 69 R N 1.035 121.452 120.500 -0.139 0.000 2.888 69 R HA 0.288 4.640 4.340 0.019 0.000 0.266 69 R C -1.150 175.131 176.300 -0.032 0.000 1.020 69 R CA -0.977 55.083 56.100 -0.066 0.000 0.963 69 R CB 1.019 31.297 30.300 -0.036 0.000 1.197 69 R HN 0.028 nan 8.270 nan 0.000 0.481 70 D N 1.398 121.793 120.400 -0.009 0.000 2.389 70 D HA 0.051 4.703 4.640 0.019 0.000 0.247 70 D C 1.009 177.337 176.300 0.047 0.000 1.128 70 D CA -0.211 53.799 54.000 0.018 0.000 0.884 70 D CB 0.884 41.694 40.800 0.018 0.000 1.194 70 D HN 0.132 nan 8.370 nan 0.000 0.441 71 L N 1.406 122.681 121.223 0.086 0.000 2.650 71 L HA -0.038 4.314 4.340 0.019 0.000 0.235 71 L C 1.001 177.940 176.870 0.115 0.000 1.149 71 L CA 0.569 55.489 54.840 0.132 0.000 0.887 71 L CB -1.148 41.053 42.059 0.237 0.000 1.021 71 L HN 0.290 nan 8.230 nan 0.000 0.441 72 K N -0.127 120.318 120.400 0.076 0.000 2.350 72 K HA 0.200 4.532 4.320 0.019 0.000 0.279 72 K C -0.051 176.587 176.600 0.064 0.000 1.027 72 K CA -0.351 55.973 56.287 0.061 0.000 0.969 72 K CB 0.217 32.740 32.500 0.039 0.000 0.954 72 K HN 0.123 nan 8.250 nan 0.000 0.474 73 Q N -0.119 119.718 119.800 0.063 0.000 2.487 73 Q HA -0.188 4.164 4.340 0.019 0.000 0.279 73 Q C -0.638 175.446 176.000 0.140 0.000 1.228 73 Q CA 0.422 56.273 55.803 0.080 0.000 0.873 73 Q CB -1.555 27.225 28.738 0.070 0.000 1.260 73 Q HN 0.661 nan 8.270 nan 0.000 0.471 74 L N 1.494 122.776 121.223 0.098 0.000 2.410 74 L HA 0.353 4.705 4.340 0.019 0.000 0.273 74 L C -0.261 176.626 176.870 0.027 0.000 1.152 74 L CA 0.184 55.047 54.840 0.037 0.000 0.855 74 L CB 0.205 42.277 42.059 0.022 0.000 1.129 74 L HN 0.133 nan 8.230 nan 0.000 0.463 75 Y N 2.902 123.115 120.300 -0.146 0.000 2.609 75 Y HA 0.761 5.322 4.550 0.018 0.000 0.342 75 Y C -1.676 174.183 175.900 -0.068 0.000 1.058 75 Y CA -1.860 56.127 58.100 -0.189 0.000 1.055 75 Y CB 0.804 39.218 38.460 -0.076 0.000 1.292 75 Y HN 0.347 nan 8.280 nan 0.000 0.476 76 F N 1.770 121.724 119.950 0.007 0.000 2.458 76 F HA 0.433 4.971 4.527 0.018 0.000 0.336 76 F C -0.410 175.410 175.800 0.032 0.000 1.114 76 F CA -1.785 56.169 58.000 -0.076 0.000 0.987 76 F CB 1.523 40.506 39.000 -0.027 0.000 1.130 76 F HN 0.497 nan 8.300 nan 0.000 0.458 77 N N 4.386 123.198 118.700 0.187 0.000 2.422 77 N HA 0.334 5.086 4.740 0.019 0.000 0.264 77 N C -0.793 174.745 175.510 0.048 0.000 1.063 77 N CA -0.163 52.948 53.050 0.102 0.000 0.959 77 N CB 1.222 39.784 38.487 0.124 0.000 1.087 77 N HN 0.486 nan 8.380 nan 0.000 0.483 78 L N 3.187 124.383 121.223 -0.045 0.000 2.287 78 L HA 0.372 4.724 4.340 0.019 0.000 0.287 78 L C -0.719 176.050 176.870 -0.168 0.000 1.022 78 L CA -0.779 54.045 54.840 -0.027 0.000 0.814 78 L CB 0.470 42.538 42.059 0.014 0.000 1.217 78 L HN 0.378 nan 8.230 nan 0.000 0.420 79 Y N 4.140 124.468 120.300 0.047 0.000 2.478 79 Y HA 0.460 5.019 4.550 0.016 0.000 0.329 79 Y C 0.236 176.169 175.900 0.054 0.000 0.967 79 Y CA -0.398 57.731 58.100 0.048 0.000 1.255 79 Y CB 0.911 39.395 38.460 0.040 0.000 1.103 79 Y HN 0.419 nan 8.280 nan 0.000 0.497 80 I N 3.016 123.683 120.570 0.162 0.000 2.440 80 I HA 0.376 4.558 4.170 0.019 0.000 0.294 80 I C -0.092 176.115 176.117 0.150 0.000 0.995 80 I CA -0.217 61.170 61.300 0.145 0.000 1.306 80 I CB 1.457 39.527 38.000 0.117 0.000 1.407 80 I HN 0.460 nan 8.210 nan 0.000 0.501 81 T N 5.199 119.842 114.554 0.149 0.000 2.879 81 T HA 0.410 4.771 4.350 0.019 0.000 0.290 81 T C -0.512 174.249 174.700 0.103 0.000 0.993 81 T CA -0.456 61.710 62.100 0.110 0.000 0.975 81 T CB 1.743 70.659 68.868 0.079 0.000 0.981 81 T HN 0.169 nan 8.240 nan 0.000 0.439 82 V N 4.915 124.864 119.914 0.059 0.000 2.293 82 V HA 0.336 4.467 4.120 0.019 0.000 0.275 82 V C 0.238 176.254 176.094 -0.130 0.000 1.021 82 V CA -1.062 61.220 62.300 -0.030 0.000 0.815 82 V CB 0.520 32.400 31.823 0.095 0.000 1.025 82 V HN 1.004 nan 8.190 nan 0.000 0.448 83 N N 4.368 122.917 118.700 -0.251 0.000 2.669 83 N HA -0.258 4.493 4.740 0.019 0.000 0.266 83 N C 1.203 176.669 175.510 -0.074 0.000 1.024 83 N CA 1.512 54.463 53.050 -0.165 0.000 0.766 83 N CB -0.543 37.844 38.487 -0.167 0.000 0.898 83 N HN 1.357 nan 8.380 nan 0.000 0.548 84 T N -5.368 109.157 114.554 -0.048 0.000 8.985 84 T HA -0.317 4.045 4.350 0.019 0.000 0.339 84 T C 0.351 175.051 174.700 0.000 0.000 1.929 84 T CA 1.492 63.581 62.100 -0.017 0.000 2.929 84 T CB -1.058 67.800 68.868 -0.016 0.000 2.454 84 T HN 0.384 nan 8.240 nan 0.000 1.140 85 M N 2.764 122.365 119.600 0.002 0.000 2.156 85 M HA 0.348 4.840 4.480 0.019 0.000 0.345 85 M C 0.385 176.712 176.300 0.045 0.000 1.398 85 M CA 0.005 55.318 55.300 0.022 0.000 1.148 85 M CB -0.125 32.488 32.600 0.022 0.000 1.663 85 M HN 0.329 nan 8.290 nan 0.000 0.464 86 N N 3.227 121.959 118.700 0.053 0.000 2.513 86 N HA 0.383 5.135 4.740 0.019 0.000 0.268 86 N C -0.631 174.928 175.510 0.082 0.000 1.180 86 N CA -0.268 52.830 53.050 0.080 0.000 0.948 86 N CB 1.102 39.640 38.487 0.086 0.000 1.083 86 N HN 0.495 nan 8.380 nan 0.000 0.455 87 L N 2.283 123.563 121.223 0.096 0.000 2.358 87 L HA 0.548 4.899 4.340 0.019 0.000 0.268 87 L C -1.976 174.938 176.870 0.074 0.000 1.032 87 L CA -2.079 52.807 54.840 0.077 0.000 0.805 87 L CB 0.541 42.645 42.059 0.075 0.000 1.253 87 L HN 0.295 nan 8.230 nan 0.000 0.452 88 P HA 0.082 nan 4.420 nan 0.000 0.271 88 P C -0.625 176.652 177.300 -0.038 0.000 1.218 88 P CA -0.413 62.701 63.100 0.024 0.000 0.780 88 P CB 0.470 32.180 31.700 0.016 0.000 0.901 89 K N 2.421 122.752 120.400 -0.115 0.000 2.542 89 K HA -0.021 4.310 4.320 0.019 0.000 0.276 89 K C 0.083 176.572 176.600 -0.186 0.000 0.963 89 K CA 0.645 56.730 56.287 -0.336 0.000 0.975 89 K CB 0.272 32.536 32.500 -0.394 0.000 0.901 89 K HN 0.410 nan 8.250 nan 0.000 0.506 90 R N 2.162 122.545 120.500 -0.195 0.000 2.750 90 R HA 0.309 4.660 4.340 0.019 0.000 0.281 90 R C -0.939 175.336 176.300 -0.041 0.000 0.972 90 R CA -0.910 55.144 56.100 -0.076 0.000 0.912 90 R CB 2.030 32.313 30.300 -0.029 0.000 1.187 90 R HN 0.438 nan 8.270 nan 0.000 0.464 91 K N 1.647 122.052 120.400 0.008 0.000 2.316 91 K HA 0.268 4.600 4.320 0.019 0.000 0.251 91 K C -1.146 175.498 176.600 0.074 0.000 0.934 91 K CA -0.566 55.762 56.287 0.068 0.000 0.802 91 K CB 1.479 34.009 32.500 0.048 0.000 1.171 91 K HN 0.476 nan 8.250 nan 0.000 0.426 92 E N 3.189 123.459 120.200 0.117 0.000 2.302 92 E HA 0.138 4.499 4.350 0.019 0.000 0.263 92 E C -0.961 175.665 176.600 0.043 0.000 0.897 92 E CA -0.686 55.758 56.400 0.074 0.000 0.809 92 E CB 1.982 31.739 29.700 0.095 0.000 1.270 92 E HN 0.256 nan 8.360 nan 0.000 0.410 93 V N 4.432 124.363 119.914 0.029 0.000 2.572 93 V HA 0.015 4.147 4.120 0.019 0.000 0.291 93 V C 1.231 177.310 176.094 -0.026 0.000 1.039 93 V CA 0.256 62.568 62.300 0.021 0.000 1.055 93 V CB 0.466 32.288 31.823 -0.001 0.000 0.969 93 V HN 0.631 nan 8.190 nan 0.000 0.482 94 I N 2.950 123.477 120.570 -0.072 0.000 2.900 94 I HA 0.119 4.300 4.170 0.019 0.000 0.251 94 I C 0.973 177.135 176.117 0.074 0.000 1.102 94 I CA 0.728 62.002 61.300 -0.044 0.000 1.457 94 I CB -0.309 37.549 38.000 -0.237 0.000 1.285 94 I HN 0.464 nan 8.210 nan 0.000 0.459 95 c N 4.180 122.814 118.600 0.057 0.000 2.281 95 c HA 0.365 4.947 4.570 0.019 0.000 0.336 95 c C 1.563 175.664 174.090 0.019 0.000 1.217 95 c CA -0.649 55.709 56.329 0.047 0.000 1.730 95 c CB -0.669 41.881 42.510 0.066 0.000 2.338 95 c HN 0.398 nan 8.230 nan 0.000 0.521 96 R N 3.273 123.768 120.500 -0.009 0.000 1.961 96 R HA 0.716 5.068 4.340 0.019 0.000 0.114 96 R C 0.572 176.857 176.300 -0.026 0.000 1.571 96 R CA -0.452 55.635 56.100 -0.020 0.000 1.654 96 R CB -0.333 29.948 30.300 -0.031 0.000 1.262 96 R HN 0.573 nan 8.270 nan 0.000 0.547 97 G N 0.255 109.034 108.800 -0.035 0.000 2.371 97 G HA2 0.391 4.362 3.960 0.019 0.000 0.326 97 G HA3 0.391 4.362 3.960 0.019 0.000 0.326 97 G C -0.052 174.823 174.900 -0.042 0.000 1.127 97 G CA -0.082 44.997 45.100 -0.034 0.000 0.885 97 G HN 0.882 nan 8.290 nan 0.000 0.477 98 S N 1.545 117.223 115.700 -0.037 0.000 3.687 98 S HA -0.302 4.180 4.470 0.019 0.000 0.619 98 S C 0.437 175.003 174.600 -0.056 0.000 2.483 98 S CA 1.406 59.582 58.200 -0.040 0.000 4.088 98 S CB -1.384 61.794 63.200 -0.037 0.000 0.326 98 S HN 0.785 nan 8.310 nan 0.000 0.982 99 D N 0.747 121.111 120.400 -0.060 0.000 2.453 99 D HA 0.462 5.114 4.640 0.019 0.000 0.282 99 D C 0.878 177.118 176.300 -0.100 0.000 1.222 99 D CA 0.752 54.705 54.000 -0.080 0.000 1.079 99 D CB 0.057 40.816 40.800 -0.068 0.000 1.128 99 D HN 0.853 nan 8.370 nan 0.000 0.568 100 D N -1.018 119.309 120.400 -0.122 0.000 3.076 100 D HA -0.165 4.486 4.640 0.019 0.000 0.218 100 D C -1.176 174.977 176.300 -0.245 0.000 1.156 100 D CA 0.720 54.623 54.000 -0.161 0.000 0.921 100 D CB -0.631 40.094 40.800 -0.125 0.000 1.113 100 D HN 0.191 nan 8.370 nan 0.000 0.418 101 D N -0.891 119.371 120.400 -0.230 0.000 2.198 101 D HA 0.293 4.945 4.640 0.019 0.000 0.247 101 D C 0.021 176.118 176.300 -0.339 0.000 1.010 101 D CA -0.420 53.415 54.000 -0.275 0.000 0.880 101 D CB 0.476 41.179 40.800 -0.162 0.000 1.209 101 D HN 0.079 nan 8.370 nan 0.000 0.451 102 Y N 0.610 120.686 120.300 -0.373 0.000 2.597 102 Y HA -0.069 4.492 4.550 0.019 0.000 0.336 102 Y C 2.202 177.785 175.900 -0.529 0.000 1.216 102 Y CA 0.130 57.901 58.100 -0.549 0.000 1.463 102 Y CB 0.582 38.345 38.460 -1.161 0.000 1.303 102 Y HN 0.361 nan 8.280 nan 0.000 0.576 103 S N 2.427 118.036 115.700 -0.151 0.000 2.400 103 S HA -0.286 4.195 4.470 0.019 0.000 0.232 103 S C 1.633 176.203 174.600 -0.050 0.000 1.025 103 S CA 1.493 59.650 58.200 -0.071 0.000 0.993 103 S CB -1.101 62.110 63.200 0.019 0.000 0.808 103 S HN 0.776 nan 8.310 nan 0.000 0.478 104 F N 0.742 120.753 119.950 0.102 0.000 2.494 104 F HA 0.135 4.673 4.527 0.019 0.000 0.298 104 F C 2.135 177.974 175.800 0.064 0.000 1.106 104 F CA -0.179 57.859 58.000 0.063 0.000 1.452 104 F CB -1.305 37.720 39.000 0.042 0.000 1.085 104 F HN 0.196 nan 8.300 nan 0.000 0.569 105 c N 1.443 119.984 118.600 -0.099 0.000 2.419 105 c HA -0.071 4.511 4.570 0.019 0.000 0.281 105 c C 2.263 176.386 174.090 0.055 0.000 1.336 105 c CA 0.510 56.853 56.329 0.023 0.000 1.770 105 c CB -1.060 41.394 42.510 -0.094 0.000 1.929 105 c HN 0.417 nan 8.230 nan 0.000 0.509 106 R N 1.093 121.613 120.500 0.032 0.000 2.449 106 R HA 0.357 4.709 4.340 0.019 0.000 0.262 106 R C 0.385 176.715 176.300 0.050 0.000 1.006 106 R CA 0.035 56.154 56.100 0.031 0.000 1.104 106 R CB -0.882 29.424 30.300 0.010 0.000 1.206 106 R HN 0.461 nan 8.270 nan 0.000 0.538 107 A N 1.190 124.061 122.820 0.085 0.000 2.316 107 A HA 0.636 4.968 4.320 0.019 0.000 0.284 107 A C -0.074 177.537 177.584 0.045 0.000 1.115 107 A CA -0.397 51.682 52.037 0.071 0.000 0.812 107 A CB 0.693 19.755 19.000 0.102 0.000 1.064 107 A HN 0.249 nan 8.150 nan 0.000 0.489 108 L N 1.079 122.314 121.223 0.019 0.000 2.319 108 L HA 0.414 4.766 4.340 0.019 0.000 0.267 108 L C 0.248 177.108 176.870 -0.016 0.000 1.011 108 L CA -1.245 53.598 54.840 0.005 0.000 0.818 108 L CB 1.909 43.971 42.059 0.004 0.000 1.316 108 L HN 0.923 nan 8.230 nan 0.000 0.432 109 K N 0.795 121.178 120.400 -0.028 0.000 2.397 109 K HA -0.005 4.327 4.320 0.019 0.000 0.263 109 K C 0.728 177.309 176.600 -0.031 0.000 1.143 109 K CA 0.816 57.072 56.287 -0.052 0.000 1.207 109 K CB -0.573 31.898 32.500 -0.049 0.000 0.804 109 K HN 0.899 nan 8.250 nan 0.000 0.494 110 G N 2.226 111.003 108.800 -0.037 0.000 2.195 110 G HA2 -0.261 3.711 3.960 0.019 0.000 0.224 110 G HA3 -0.261 3.711 3.960 0.019 0.000 0.224 110 G C -0.456 174.437 174.900 -0.013 0.000 0.990 110 G CA -0.023 45.080 45.100 0.005 0.000 0.639 110 G HN 0.690 nan 8.290 nan 0.000 0.514 111 E N 2.114 122.295 120.200 -0.031 0.000 2.044 111 E HA 0.399 4.761 4.350 0.019 0.000 0.282 111 E C 0.075 176.632 176.600 -0.071 0.000 1.031 111 E CA -0.245 56.136 56.400 -0.032 0.000 0.824 111 E CB 0.597 30.290 29.700 -0.012 0.000 1.076 111 E HN 0.183 nan 8.360 nan 0.000 0.395 112 T N 2.174 116.670 114.554 -0.097 0.000 2.718 112 T HA -0.059 4.303 4.350 0.019 0.000 0.265 112 T C 0.201 174.770 174.700 -0.218 0.000 1.014 112 T CA 0.159 62.130 62.100 -0.214 0.000 1.172 112 T CB 0.102 68.838 68.868 -0.219 0.000 1.007 112 T HN 0.100 nan 8.240 nan 0.000 0.500 113 V N 4.960 124.708 119.914 -0.278 0.000 2.394 113 V HA 0.426 4.558 4.120 0.019 0.000 0.282 113 V C 0.425 176.305 176.094 -0.356 0.000 1.031 113 V CA -0.665 61.526 62.300 -0.183 0.000 0.881 113 V CB 1.479 33.254 31.823 -0.081 0.000 0.982 113 V HN 0.851 nan 8.190 nan 0.000 0.451 114 N N 2.878 121.457 118.700 -0.202 0.000 2.722 114 N HA 0.254 5.006 4.740 0.019 0.000 0.242 114 N C -0.815 174.731 175.510 0.059 0.000 1.398 114 N CA -0.008 52.960 53.050 -0.136 0.000 0.755 114 N CB 1.491 39.941 38.487 -0.062 0.000 1.268 114 N HN 0.667 nan 8.380 nan 0.000 0.522 115 T N -0.183 114.357 114.554 -0.024 0.000 2.907 115 T HA 0.660 5.021 4.350 0.019 0.000 0.290 115 T C -0.925 173.875 174.700 0.167 0.000 1.066 115 T CA -0.081 62.098 62.100 0.132 0.000 1.012 115 T CB 1.235 70.237 68.868 0.222 0.000 1.184 115 T HN 0.161 nan 8.240 nan 0.000 0.522 116 T N 2.302 117.009 114.554 0.255 0.000 2.863 116 T HA 0.755 5.116 4.350 0.019 0.000 0.285 116 T C -0.903 173.926 174.700 0.214 0.000 1.009 116 T CA -0.373 61.879 62.100 0.254 0.000 0.989 116 T CB 0.698 69.718 68.868 0.254 0.000 1.004 116 T HN 0.449 nan 8.240 nan 0.000 0.455 117 I N 1.211 121.900 120.570 0.199 0.000 2.619 117 I HA 0.365 4.546 4.170 0.019 0.000 0.292 117 I C 0.055 176.315 176.117 0.239 0.000 1.100 117 I CA -0.670 60.763 61.300 0.221 0.000 1.043 117 I CB 2.428 40.494 38.000 0.110 0.000 1.239 117 I HN 0.473 nan 8.210 nan 0.000 0.420 118 S N 4.706 120.544 115.700 0.230 0.000 2.584 118 S HA 0.699 5.181 4.470 0.019 0.000 0.273 118 S C -0.809 173.927 174.600 0.227 0.000 1.311 118 S CA -0.276 58.006 58.200 0.138 0.000 1.034 118 S CB 0.553 63.803 63.200 0.083 0.000 0.939 118 S HN 0.400 nan 8.310 nan 0.000 0.513 119 F N -0.037 119.964 119.950 0.084 0.000 2.613 119 F HA 0.789 5.328 4.527 0.019 0.000 0.310 119 F C -0.570 175.279 175.800 0.082 0.000 1.085 119 F CA -0.975 57.075 58.000 0.084 0.000 0.945 119 F CB 1.316 40.355 39.000 0.065 0.000 1.298 119 F HN 0.386 nan 8.300 nan 0.000 0.455 120 S N 2.692 118.571 115.700 0.298 0.000 2.561 120 S HA 0.629 5.110 4.470 0.019 0.000 0.303 120 S C -1.778 173.051 174.600 0.382 0.000 1.110 120 S CA -0.462 57.871 58.200 0.221 0.000 1.034 120 S CB 0.675 63.930 63.200 0.092 0.000 1.010 120 S HN 0.737 nan 8.310 nan 0.000 0.482 121 F N 5.856 125.939 119.950 0.222 0.000 2.347 121 F HA 0.434 4.972 4.527 0.017 0.000 0.366 121 F C 1.047 176.880 175.800 0.056 0.000 1.107 121 F CA -0.680 57.399 58.000 0.131 0.000 1.058 121 F CB 0.899 39.980 39.000 0.135 0.000 1.236 121 F HN 0.784 nan 8.300 nan 0.000 0.456 122 K N 4.375 124.526 120.400 -0.416 0.000 2.044 122 K HA 0.096 4.428 4.320 0.019 0.000 0.210 122 K C 0.721 177.024 176.600 -0.495 0.000 1.049 122 K CA 1.435 57.499 56.287 -0.372 0.000 0.927 122 K CB -0.420 31.908 32.500 -0.286 0.000 0.713 122 K HN 0.972 nan 8.250 nan 0.000 0.443 123 G N -0.196 108.014 108.800 -0.984 0.000 2.650 123 G HA2 -0.106 3.865 3.960 0.019 0.000 0.686 123 G HA3 -0.106 3.865 3.960 0.019 0.000 0.686 123 G C -0.709 173.973 174.900 -0.364 0.000 1.205 123 G CA -0.400 44.314 45.100 -0.642 0.000 0.781 123 G HN 0.240 nan 8.290 nan 0.000 0.648 124 I N 0.353 120.814 120.570 -0.182 0.000 2.392 124 I HA 0.505 4.687 4.170 0.019 0.000 0.295 124 I C 0.618 176.672 176.117 -0.105 0.000 0.985 124 I CA -0.896 60.337 61.300 -0.112 0.000 1.221 124 I CB 1.719 39.699 38.000 -0.033 0.000 1.366 124 I HN 0.420 nan 8.210 nan 0.000 0.467 125 K N 4.487 124.760 120.400 -0.212 0.000 2.087 125 K HA 0.530 4.862 4.320 0.019 0.000 0.255 125 K C -0.626 175.801 176.600 -0.288 0.000 0.988 125 K CA -0.623 55.421 56.287 -0.405 0.000 0.915 125 K CB 0.592 32.599 32.500 -0.823 0.000 1.043 125 K HN 0.511 nan 8.250 nan 0.000 0.457 126 F N -1.459 118.517 119.950 0.044 0.000 2.953 126 F HA -0.271 4.263 4.527 0.012 0.000 0.292 126 F C 0.600 176.413 175.800 0.023 0.000 0.747 126 F CA 0.295 58.311 58.000 0.027 0.000 1.222 126 F CB -2.667 36.347 39.000 0.023 0.000 1.457 126 F HN 0.476 nan 8.300 nan 0.000 0.383 127 S N 1.429 117.230 115.700 0.169 0.000 2.552 127 S HA 0.460 4.941 4.470 0.019 0.000 0.289 127 S C 0.171 174.670 174.600 -0.169 0.000 1.304 127 S CA 0.619 58.919 58.200 0.166 0.000 1.063 127 S CB 0.505 63.867 63.200 0.270 0.000 0.848 127 S HN 0.515 nan 8.310 nan 0.000 0.499 128 K N 2.407 122.762 120.400 -0.074 0.000 2.597 128 K HA 0.657 4.988 4.320 0.019 0.000 0.282 128 K C 0.244 176.809 176.600 -0.058 0.000 0.975 128 K CA -0.665 55.459 56.287 -0.271 0.000 0.867 128 K CB 0.549 32.949 32.500 -0.167 0.000 1.465 128 K HN 1.001 nan 8.250 nan 0.000 0.417 129 G N 1.083 109.879 108.800 -0.006 0.000 2.520 129 G HA2 -0.243 3.729 3.960 0.019 0.000 0.248 129 G HA3 -0.243 3.729 3.960 0.019 0.000 0.248 129 G C -1.208 173.693 174.900 0.002 0.000 1.161 129 G CA 0.284 45.366 45.100 -0.030 0.000 0.946 129 G HN 0.867 nan 8.290 nan 0.000 0.565 130 K N -0.250 120.042 120.400 -0.179 0.000 2.468 130 K HA 0.659 4.991 4.320 0.019 0.000 0.252 130 K C -1.542 174.883 176.600 -0.292 0.000 0.932 130 K CA -0.813 55.426 56.287 -0.080 0.000 0.794 130 K CB 1.365 33.854 32.500 -0.020 0.000 1.241 130 K HN 0.530 nan 8.250 nan 0.000 0.428 131 Y N 1.339 121.683 120.300 0.073 0.000 2.549 131 Y HA 0.500 5.060 4.550 0.016 0.000 0.339 131 Y C -0.232 175.701 175.900 0.055 0.000 1.053 131 Y CA -0.773 57.366 58.100 0.065 0.000 1.105 131 Y CB 2.021 40.524 38.460 0.072 0.000 1.258 131 Y HN 0.321 nan 8.280 nan 0.000 0.478 132 K N 0.922 121.444 120.400 0.205 0.000 2.426 132 K HA 0.715 5.047 4.320 0.019 0.000 0.251 132 K C -1.808 174.885 176.600 0.155 0.000 0.941 132 K CA -0.734 55.641 56.287 0.146 0.000 0.808 132 K CB 2.537 35.092 32.500 0.092 0.000 1.265 132 K HN 0.690 nan 8.250 nan 0.000 0.432 133 C N 2.470 121.863 119.300 0.155 0.000 2.505 133 C HA 0.434 4.906 4.460 0.019 0.000 0.342 133 C C -0.892 174.206 174.990 0.181 0.000 1.121 133 C CA -0.445 58.659 59.018 0.144 0.000 1.306 133 C CB 0.582 28.361 27.740 0.066 0.000 1.897 133 C HN 0.590 nan 8.230 nan 0.000 0.446 134 V N 6.619 126.635 119.914 0.170 0.000 2.432 134 V HA 0.431 4.563 4.120 0.019 0.000 0.275 134 V C 0.020 176.204 176.094 0.149 0.000 1.043 134 V CA -0.215 62.171 62.300 0.144 0.000 0.925 134 V CB 1.673 33.564 31.823 0.113 0.000 0.985 134 V HN 0.678 nan 8.190 nan 0.000 0.466 135 V N 4.952 124.915 119.914 0.082 0.000 2.313 135 V HA 0.321 4.453 4.120 0.019 0.000 0.278 135 V C 0.170 176.235 176.094 -0.048 0.000 1.017 135 V CA -0.546 61.728 62.300 -0.043 0.000 0.823 135 V CB 1.293 33.019 31.823 -0.162 0.000 1.010 135 V HN 0.892 nan 8.190 nan 0.000 0.443 136 E N 3.650 123.837 120.200 -0.022 0.000 2.001 136 E HA 0.527 4.889 4.350 0.019 0.000 0.279 136 E C 0.081 176.569 176.600 -0.187 0.000 1.045 136 E CA -0.353 56.017 56.400 -0.052 0.000 0.833 136 E CB 1.117 30.853 29.700 0.061 0.000 1.077 136 E HN 0.821 nan 8.360 nan 0.000 0.397 137 A N 5.606 128.170 122.820 -0.427 0.000 2.310 137 A HA 0.364 4.696 4.320 0.019 0.000 0.300 137 A C -0.224 177.069 177.584 -0.486 0.000 1.269 137 A CA -0.296 51.386 52.037 -0.592 0.000 0.909 137 A CB -0.102 17.819 19.000 -1.798 0.000 1.144 137 A HN 0.610 nan 8.150 nan 0.000 0.540 138 I N 2.784 123.030 120.570 -0.539 0.000 2.404 138 I HA 0.599 4.781 4.170 0.019 0.000 0.293 138 I C 0.384 176.265 176.117 -0.394 0.000 0.992 138 I CA -0.214 60.767 61.300 -0.532 0.000 1.149 138 I CB 2.063 39.631 38.000 -0.719 0.000 1.315 138 I HN 0.737 nan 8.210 nan 0.000 0.446 139 S N 2.867 118.479 115.700 -0.146 0.000 2.636 139 S HA 0.771 5.253 4.470 0.019 0.000 0.268 139 S C 0.089 174.700 174.600 0.017 0.000 1.159 139 S CA -0.054 58.134 58.200 -0.020 0.000 0.815 139 S CB 1.612 64.802 63.200 -0.017 0.000 1.130 139 S HN 1.439 nan 8.310 nan 0.000 0.471 140 G N 1.066 109.890 108.800 0.040 0.000 2.131 140 G HA2 -0.171 3.800 3.960 0.019 0.000 0.223 140 G HA3 -0.171 3.800 3.960 0.019 0.000 0.223 140 G C 0.170 175.089 174.900 0.031 0.000 0.990 140 G CA 0.203 45.320 45.100 0.029 0.000 0.671 140 G HN 2.139 nan 8.290 nan 0.000 0.521 141 S N 1.155 116.883 115.700 0.047 0.000 4.241 141 S HA 0.219 4.700 4.470 0.019 0.000 0.509 141 S C -1.197 173.417 174.600 0.023 0.000 1.061 141 S CA 0.308 58.532 58.200 0.040 0.000 1.008 141 S CB 0.047 63.271 63.200 0.040 0.000 0.746 141 S HN 0.726 nan 8.310 nan 0.000 0.487 142 P HA 0.085 nan 4.420 nan 0.000 0.263 142 P C -0.228 177.091 177.300 0.033 0.000 1.195 142 P CA 0.046 63.160 63.100 0.023 0.000 0.762 142 P CB 0.347 32.056 31.700 0.015 0.000 0.799 143 E N 3.168 123.399 120.200 0.052 0.000 2.220 143 E HA 0.081 4.443 4.350 0.019 0.000 0.272 143 E C -0.009 176.620 176.600 0.049 0.000 1.099 143 E CA 0.279 56.725 56.400 0.078 0.000 0.907 143 E CB 0.378 30.163 29.700 0.142 0.000 1.022 143 E HN 0.475 nan 8.360 nan 0.000 0.428 144 E N 2.354 122.565 120.200 0.017 0.000 2.416 144 E HA 0.299 4.660 4.350 0.019 0.000 0.273 144 E C -0.733 175.842 176.600 -0.042 0.000 0.935 144 E CA -1.050 55.347 56.400 -0.004 0.000 0.784 144 E CB 1.872 31.569 29.700 -0.006 0.000 1.301 144 E HN 0.317 nan 8.360 nan 0.000 0.454 145 M N 2.242 121.814 119.600 -0.046 0.000 2.238 145 M HA 0.003 4.495 4.480 0.019 0.000 0.350 145 M C 0.300 176.552 176.300 -0.080 0.000 1.321 145 M CA 0.094 55.344 55.300 -0.084 0.000 1.097 145 M CB 0.525 33.095 32.600 -0.049 0.000 1.713 145 M HN 0.600 nan 8.290 nan 0.000 0.455 146 L N 7.122 128.253 121.223 -0.154 0.000 2.130 146 L HA 0.388 4.739 4.340 0.019 0.000 0.200 146 L C -0.331 176.580 176.870 0.069 0.000 1.075 146 L CA 1.454 56.249 54.840 -0.075 0.000 0.768 146 L CB 0.116 42.086 42.059 -0.149 0.000 0.933 146 L HN 0.728 nan 8.230 nan 0.000 0.451 147 F N -3.218 116.747 119.950 0.024 0.000 2.711 147 F HA 0.541 5.079 4.527 0.018 0.000 0.313 147 F C -1.027 174.761 175.800 -0.020 0.000 1.141 147 F CA -1.588 56.424 58.000 0.020 0.000 0.941 147 F CB 0.761 39.756 39.000 -0.008 0.000 1.349 147 F HN -0.217 nan 8.300 nan 0.000 0.464 148 c N 2.834 121.641 118.600 0.346 0.000 2.482 148 c HA 0.859 5.441 4.570 0.019 0.000 0.317 148 c C -1.224 172.956 174.090 0.150 0.000 1.197 148 c CA -0.634 55.815 56.329 0.199 0.000 1.432 148 c CB 0.734 43.303 42.510 0.098 0.000 2.062 148 c HN 0.820 nan 8.230 nan 0.000 0.471 149 L N 4.703 125.942 121.223 0.027 0.000 2.410 149 L HA 0.551 4.903 4.340 0.019 0.000 0.270 149 L C -0.478 176.258 176.870 -0.224 0.000 0.983 149 L CA -0.262 54.425 54.840 -0.254 0.000 0.822 149 L CB 1.885 43.592 42.059 -0.587 0.000 1.285 149 L HN 0.703 nan 8.230 nan 0.000 0.409 150 E N 3.081 123.131 120.200 -0.250 0.000 2.073 150 E HA 0.407 4.769 4.350 0.019 0.000 0.269 150 E C -1.403 175.071 176.600 -0.210 0.000 0.917 150 E CA -0.598 55.721 56.400 -0.135 0.000 0.757 150 E CB 0.826 30.483 29.700 -0.072 0.000 1.111 150 E HN 0.290 nan 8.360 nan 0.000 0.410 151 F N 2.932 122.844 119.950 -0.063 0.000 2.384 151 F HA 0.309 4.847 4.527 0.018 0.000 0.338 151 F C 0.060 175.833 175.800 -0.045 0.000 1.103 151 F CA -0.582 57.381 58.000 -0.061 0.000 1.157 151 F CB 1.391 40.320 39.000 -0.118 0.000 1.167 151 F HN 0.157 nan 8.300 nan 0.000 0.529 152 V N 4.990 124.967 119.914 0.105 0.000 2.409 152 V HA 0.396 4.528 4.120 0.019 0.000 0.291 152 V C -0.458 175.688 176.094 0.087 0.000 1.020 152 V CA -0.661 61.675 62.300 0.060 0.000 0.848 152 V CB 1.549 33.349 31.823 -0.038 0.000 0.990 152 V HN 0.444 nan 8.190 nan 0.000 0.430 153 I N 6.172 126.824 120.570 0.136 0.000 2.359 153 I HA 0.390 4.571 4.170 0.019 0.000 0.284 153 I C -0.472 175.776 176.117 0.219 0.000 1.018 153 I CA -0.258 61.127 61.300 0.141 0.000 1.173 153 I CB 1.496 39.548 38.000 0.088 0.000 1.326 153 I HN 0.446 nan 8.210 nan 0.000 0.462 154 L N 7.058 128.389 121.223 0.180 0.000 2.264 154 L HA 0.432 4.784 4.340 0.019 0.000 0.289 154 L C -0.046 176.953 176.870 0.214 0.000 1.044 154 L CA -0.140 54.821 54.840 0.200 0.000 0.807 154 L CB 0.462 42.626 42.059 0.175 0.000 1.192 154 L HN 0.536 nan 8.230 nan 0.000 0.425 155 H N 3.953 123.138 119.070 0.191 0.000 2.929 155 H HA 0.152 4.721 4.556 0.022 0.000 0.317 155 H C -0.309 175.093 175.328 0.125 0.000 1.031 155 H CA 0.024 56.177 56.048 0.175 0.000 1.466 155 H CB 0.599 30.487 29.762 0.210 0.000 1.482 155 H HN 0.567 nan 8.280 nan 0.000 0.561 156 Q N 6.829 126.554 119.800 -0.125 0.000 2.263 156 Q HA -0.018 4.333 4.340 0.019 0.000 0.289 156 Q C -1.570 174.539 176.000 0.183 0.000 1.061 156 Q CA -1.401 54.412 55.803 0.017 0.000 0.927 156 Q CB 0.838 29.543 28.738 -0.055 0.000 1.154 156 Q HN 0.710 nan 8.270 nan 0.000 0.378 157 P HA -0.099 nan 4.420 nan 0.000 0.229 157 P C 0.383 177.758 177.300 0.125 0.000 1.160 157 P CA 0.967 64.156 63.100 0.149 0.000 0.777 157 P CB 0.374 32.131 31.700 0.095 0.000 0.814 158 N N -1.000 117.760 118.700 0.100 0.000 2.321 158 N HA 0.109 4.861 4.740 0.019 0.000 0.242 158 N C -0.462 175.101 175.510 0.088 0.000 1.141 158 N CA -0.382 52.715 53.050 0.079 0.000 0.864 158 N CB -0.026 38.491 38.487 0.049 0.000 1.100 158 N HN -0.128 nan 8.380 nan 0.000 0.510 159 S N -0.625 115.157 115.700 0.137 0.000 2.541 159 S HA 0.488 4.970 4.470 0.019 0.000 0.271 159 S C -1.058 173.715 174.600 0.289 0.000 1.133 159 S CA -0.721 57.567 58.200 0.147 0.000 0.876 159 S CB 0.951 64.196 63.200 0.075 0.000 1.105 159 S HN 0.284 nan 8.310 nan 0.000 0.470 160 N N 0.000 118.840 118.700 0.233 0.000 1.763 160 N HA 0.000 4.752 4.740 0.019 0.000 0.220 160 N CA 0.000 53.211 53.050 0.268 0.000 0.885 160 N CB 0.000 38.585 38.487 0.163 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667