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 3ko5_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.440 55.300 0.234 0.000 0.988 1 M CB 0.000 32.743 32.600 0.239 0.000 1.302 2 R N 1.174 121.726 120.500 0.087 0.000 2.513 2 R HA 0.905 5.245 4.340 0.001 0.000 0.301 2 R C -1.505 174.765 176.300 -0.049 0.000 0.968 2 R CA -0.910 55.097 56.100 -0.156 0.000 0.872 2 R CB 2.463 32.541 30.300 -0.369 0.000 1.177 2 R HN 0.955 nan 8.270 nan 0.000 0.444 3 V N 4.206 124.036 119.914 -0.140 0.000 2.588 3 V HA 0.438 4.559 4.120 0.001 0.000 0.304 3 V C -0.981 175.130 176.094 0.029 0.000 1.042 3 V CA -0.697 61.613 62.300 0.016 0.000 0.877 3 V CB 2.236 34.104 31.823 0.076 0.000 0.996 3 V HN 0.473 nan 8.190 nan 0.000 0.425 4 V N 8.191 128.231 119.914 0.210 0.000 2.347 4 V HA 0.503 4.624 4.120 0.001 0.000 0.280 4 V C -0.048 176.222 176.094 0.292 0.000 1.021 4 V CA -0.312 62.161 62.300 0.288 0.000 0.847 4 V CB 1.382 33.389 31.823 0.306 0.000 0.990 4 V HN 0.686 nan 8.190 nan 0.000 0.444 5 I N 5.250 125.935 120.570 0.191 0.000 2.354 5 I HA 0.463 4.634 4.170 0.001 0.000 0.292 5 I C -0.041 176.154 176.117 0.130 0.000 0.989 5 I CA -0.289 61.091 61.300 0.133 0.000 1.188 5 I CB 1.428 39.480 38.000 0.087 0.000 1.342 5 I HN 0.550 nan 8.210 nan 0.000 0.457 6 Q N 5.352 125.223 119.800 0.118 0.000 2.333 6 Q HA 0.459 4.800 4.340 0.001 0.000 0.267 6 Q C -0.607 175.415 176.000 0.037 0.000 1.012 6 Q CA -0.889 54.972 55.803 0.097 0.000 0.824 6 Q CB 2.927 31.770 28.738 0.175 0.000 1.290 6 Q HN 0.461 nan 8.270 nan 0.000 0.449 7 R N 1.972 122.461 120.500 -0.019 0.000 2.298 7 R HA 0.406 4.747 4.340 0.001 0.000 0.310 7 R C -0.709 175.602 176.300 0.019 0.000 1.068 7 R CA -0.214 55.846 56.100 -0.068 0.000 0.957 7 R CB 0.498 30.623 30.300 -0.291 0.000 1.003 7 R HN 0.503 nan 8.270 nan 0.000 0.454 8 V N 1.486 121.455 119.914 0.092 0.000 2.962 8 V HA 0.443 4.563 4.120 0.001 0.000 0.313 8 V C 0.207 176.331 176.094 0.050 0.000 1.099 8 V CA -0.933 61.403 62.300 0.060 0.000 0.971 8 V CB 2.338 34.182 31.823 0.035 0.000 1.028 8 V HN 0.711 nan 8.190 nan 0.000 0.430 9 K N 1.650 122.057 120.400 0.011 0.000 2.361 9 K HA 0.434 4.755 4.320 0.001 0.000 0.196 9 K C 0.644 177.210 176.600 -0.057 0.000 1.039 9 K CA 1.106 57.375 56.287 -0.030 0.000 1.001 9 K CB 0.710 33.201 32.500 -0.014 0.000 0.795 9 K HN 1.214 nan 8.250 nan 0.000 0.495 10 G N -0.334 108.446 108.800 -0.032 0.000 2.411 10 G HA2 0.533 4.494 3.960 0.001 0.000 0.295 10 G HA3 0.533 4.494 3.960 0.001 0.000 0.295 10 G C -1.906 172.983 174.900 -0.017 0.000 1.542 10 G CA -0.284 44.796 45.100 -0.035 0.000 0.814 10 G HN 0.102 nan 8.290 nan 0.000 0.557 11 A N 0.507 123.314 122.820 -0.022 0.000 2.437 11 A HA 0.783 5.104 4.320 0.001 0.000 0.293 11 A C -0.971 176.603 177.584 -0.017 0.000 1.038 11 A CA -0.488 51.540 52.037 -0.016 0.000 0.708 11 A CB 1.020 20.002 19.000 -0.029 0.000 1.251 11 A HN 0.874 nan 8.150 nan 0.000 0.409 12 I N 3.046 123.611 120.570 -0.007 0.000 2.382 12 I HA 0.382 4.552 4.170 0.001 0.000 0.286 12 I C -0.596 175.519 176.117 -0.003 0.000 1.002 12 I CA -0.406 60.890 61.300 -0.005 0.000 1.135 12 I CB 1.610 39.609 38.000 -0.001 0.000 1.288 12 I HN 0.634 nan 8.210 nan 0.000 0.448 13 L N 6.006 127.226 121.223 -0.006 0.000 2.296 13 L HA 0.581 4.922 4.340 0.001 0.000 0.286 13 L C -0.481 176.390 176.870 0.002 0.000 1.023 13 L CA 0.118 54.954 54.840 -0.007 0.000 0.812 13 L CB 1.381 43.433 42.059 -0.012 0.000 1.223 13 L HN 0.568 nan 8.230 nan 0.000 0.421 14 S N 3.416 119.117 115.700 0.002 0.000 2.542 14 S HA 0.775 5.246 4.470 0.001 0.000 0.293 14 S C -0.760 173.858 174.600 0.030 0.000 1.089 14 S CA -0.613 57.600 58.200 0.022 0.000 0.961 14 S CB 2.131 65.352 63.200 0.036 0.000 1.062 14 S HN 0.545 nan 8.310 nan 0.000 0.483 15 V N 0.458 120.404 119.914 0.054 0.000 3.155 15 V HA 0.707 4.828 4.120 0.001 0.000 0.313 15 V C -0.434 175.720 176.094 0.099 0.000 1.162 15 V CA -1.350 61.001 62.300 0.086 0.000 1.048 15 V CB 1.363 33.226 31.823 0.065 0.000 1.092 15 V HN 0.807 nan 8.190 nan 0.000 0.447 27 L N 3.865 125.116 121.223 0.046 0.000 2.513 27 L HA 0.134 4.475 4.340 0.001 0.000 0.272 27 L C 0.135 177.032 176.870 0.045 0.000 1.187 27 L CA 1.175 56.053 54.840 0.062 0.000 0.895 27 L CB 0.026 42.132 42.059 0.077 0.000 1.147 27 L HN 0.540 nan 8.230 nan 0.000 0.483 28 E N 3.499 123.726 120.200 0.044 0.000 2.343 28 E HA 0.473 4.823 4.350 0.001 0.000 0.278 28 E C -1.075 175.542 176.600 0.029 0.000 0.910 28 E CA -0.818 55.601 56.400 0.032 0.000 0.757 28 E CB 1.030 30.746 29.700 0.027 0.000 1.218 28 E HN 0.377 nan 8.360 nan 0.000 0.435 29 I N 4.563 125.146 120.570 0.022 0.000 2.587 29 I HA 0.053 4.224 4.170 0.001 0.000 0.284 29 I C 0.931 177.058 176.117 0.016 0.000 1.134 29 I CA 0.223 61.533 61.300 0.017 0.000 1.410 29 I CB 0.197 38.203 38.000 0.011 0.000 1.392 29 I HN 0.651 nan 8.210 nan 0.000 0.545 30 I N 0.932 121.512 120.570 0.017 0.000 4.139 30 I HA 0.305 4.476 4.170 0.001 0.000 0.320 30 I C 0.615 176.740 176.117 0.012 0.000 1.290 30 I CA 0.151 61.462 61.300 0.018 0.000 1.253 30 I CB 0.444 38.460 38.000 0.026 0.000 1.122 30 I HN 0.338 nan 8.210 nan 0.000 0.421 31 S N 1.062 116.767 115.700 0.007 0.000 2.547 31 S HA 0.574 5.045 4.470 0.001 0.000 0.281 31 S C -1.104 173.490 174.600 -0.008 0.000 1.118 31 S CA -0.654 57.545 58.200 -0.001 0.000 0.947 31 S CB 1.783 64.984 63.200 0.001 0.000 1.053 31 S HN 0.517 nan 8.310 nan 0.000 0.482 32 E N 2.101 122.293 120.200 -0.015 0.000 2.390 32 E HA 0.736 5.087 4.350 0.001 0.000 0.277 32 E C -1.152 175.431 176.600 -0.029 0.000 0.939 32 E CA -1.045 55.342 56.400 -0.021 0.000 0.769 32 E CB 1.557 31.247 29.700 -0.016 0.000 1.251 32 E HN 0.570 nan 8.360 nan 0.000 0.450 33 I N -1.875 118.674 120.570 -0.035 0.000 3.042 33 I HA 0.604 4.774 4.170 0.001 0.000 0.310 33 I C -0.288 175.797 176.117 -0.052 0.000 1.117 33 I CA -1.157 60.117 61.300 -0.043 0.000 1.003 33 I CB 2.090 40.063 38.000 -0.044 0.000 1.228 33 I HN 0.302 nan 8.210 nan 0.000 0.443 34 K N 1.470 121.826 120.400 -0.073 0.000 3.336 34 K HA 0.361 4.682 4.320 0.001 0.000 0.252 34 K C -0.102 176.397 176.600 -0.167 0.000 1.031 34 K CA -0.565 55.658 56.287 -0.107 0.000 1.690 34 K CB -0.259 32.173 32.500 -0.113 0.000 2.591 34 K HN 0.635 nan 8.250 nan 0.000 0.798 35 N N 0.807 119.306 118.700 -0.334 0.000 2.407 35 N HA 0.126 4.867 4.740 0.001 0.000 0.250 35 N C 0.590 175.836 175.510 -0.440 0.000 1.236 35 N CA 1.049 53.761 53.050 -0.564 0.000 0.879 35 N CB 0.769 38.441 38.487 -1.359 0.000 1.088 35 N HN 0.655 nan 8.380 nan 0.000 0.450 36 G N 0.597 109.363 108.800 -0.057 0.000 2.470 36 G HA2 0.111 4.071 3.960 0.001 0.000 0.145 36 G HA3 0.111 4.071 3.960 0.001 0.000 0.145 36 G C -1.760 173.386 174.900 0.410 0.000 1.223 36 G CA -0.733 44.535 45.100 0.279 0.000 1.058 36 G HN 0.395 nan 8.290 nan 0.000 0.469 37 L N 0.732 122.105 121.223 0.251 0.000 2.408 37 L HA 0.705 5.046 4.340 0.001 0.000 0.268 37 L C -0.524 176.350 176.870 0.005 0.000 0.986 37 L CA -0.751 54.179 54.840 0.149 0.000 0.820 37 L CB 2.360 44.527 42.059 0.179 0.000 1.303 37 L HN 0.632 nan 8.230 nan 0.000 0.411 38 I N 1.880 122.414 120.570 -0.061 0.000 2.353 38 I HA 0.401 4.572 4.170 0.001 0.000 0.293 38 I C -0.902 175.032 176.117 -0.306 0.000 0.992 38 I CA -0.108 61.050 61.300 -0.237 0.000 1.268 38 I CB 0.944 38.755 38.000 -0.314 0.000 1.387 38 I HN 0.647 nan 8.210 nan 0.000 0.478 39 C N 7.583 126.669 119.300 -0.356 0.000 2.321 39 C HA 0.428 4.889 4.460 0.001 0.000 0.323 39 C C -0.459 174.398 174.990 -0.223 0.000 1.191 39 C CA -0.703 58.199 59.018 -0.194 0.000 1.455 39 C CB -0.357 27.354 27.740 -0.049 0.000 2.083 39 C HN 0.531 nan 8.230 nan 0.000 0.442 40 F N 3.756 123.755 119.950 0.082 0.000 2.413 40 F HA 0.455 4.982 4.527 0.001 0.000 0.359 40 F C 0.189 176.059 175.800 0.116 0.000 1.122 40 F CA -0.510 57.540 58.000 0.082 0.000 1.160 40 F CB 0.422 39.449 39.000 0.043 0.000 1.146 40 F HN 0.362 nan 8.300 nan 0.000 0.514 41 L N 3.990 125.397 121.223 0.307 0.000 2.298 41 L HA 0.747 5.088 4.340 0.001 0.000 0.284 41 L C -0.002 177.066 176.870 0.330 0.000 1.013 41 L CA -0.238 54.789 54.840 0.313 0.000 0.824 41 L CB 1.192 43.481 42.059 0.383 0.000 1.221 41 L HN 0.568 nan 8.230 nan 0.000 0.418 42 G N 6.197 115.179 108.800 0.304 0.000 2.319 42 G HA2 0.557 4.518 3.960 0.001 0.000 0.308 42 G HA3 0.557 4.518 3.960 0.001 0.000 0.308 42 G C -0.677 174.617 174.900 0.657 0.000 1.117 42 G CA -0.442 44.925 45.100 0.446 0.000 0.903 42 G HN 0.612 nan 8.290 nan 0.000 0.436 43 I N 2.934 123.809 120.570 0.509 0.000 2.312 43 I HA 0.181 4.352 4.170 0.001 0.000 0.290 43 I C 0.609 176.635 176.117 -0.151 0.000 1.008 43 I CA -0.826 60.614 61.300 0.233 0.000 1.226 43 I CB 1.053 39.147 38.000 0.157 0.000 1.371 43 I HN 0.477 nan 8.210 nan 0.000 0.468 44 H N 6.251 125.048 119.070 -0.455 0.000 2.690 44 H HA 0.050 4.607 4.556 0.001 0.000 0.365 44 H C 0.937 176.002 175.328 -0.439 0.000 1.142 44 H CA 0.558 56.119 56.048 -0.812 0.000 1.417 44 H CB 1.265 30.703 29.762 -0.541 0.000 1.446 44 H HN 0.621 nan 8.280 nan 0.000 0.599 45 K N 2.468 122.407 120.400 -0.768 0.000 2.152 45 K HA -0.144 4.177 4.320 0.001 0.000 0.206 45 K C 0.521 177.058 176.600 -0.105 0.000 1.048 45 K CA 1.536 57.592 56.287 -0.385 0.000 0.933 45 K CB 0.221 32.472 32.500 -0.415 0.000 0.721 45 K HN 0.515 nan 8.250 nan 0.000 0.447 46 N N 1.282 120.099 118.700 0.195 0.000 2.238 46 N HA 0.018 4.759 4.740 0.001 0.000 0.222 46 N C -0.943 174.659 175.510 0.153 0.000 1.133 46 N CA 0.042 53.211 53.050 0.198 0.000 0.854 46 N CB 0.378 39.003 38.487 0.231 0.000 1.041 46 N HN 0.138 nan 8.380 nan 0.000 0.510 47 D N 1.183 121.628 120.400 0.074 0.000 2.443 47 D HA 0.038 4.678 4.640 0.001 0.000 0.239 47 D C 0.894 177.266 176.300 0.120 0.000 1.136 47 D CA 0.660 54.683 54.000 0.039 0.000 0.879 47 D CB 1.077 41.756 40.800 -0.202 0.000 1.195 47 D HN 0.218 nan 8.370 nan 0.000 0.443 48 T N -1.389 113.337 114.554 0.285 0.000 2.938 48 T HA 0.166 4.517 4.350 0.001 0.000 0.285 48 T C 1.179 176.223 174.700 0.573 0.000 1.028 48 T CA -0.972 61.366 62.100 0.397 0.000 1.005 48 T CB 1.048 70.059 68.868 0.237 0.000 1.157 48 T HN 0.569 nan 8.240 nan 0.000 0.550 49 W N 0.781 122.226 121.300 0.242 0.000 2.363 49 W HA -0.149 4.512 4.660 0.001 0.000 0.296 49 W C 1.390 177.961 176.519 0.087 0.000 1.212 49 W CA 1.525 58.923 57.345 0.088 0.000 1.260 49 W CB 0.018 29.477 29.460 -0.001 0.000 1.131 49 W HN 0.838 nan 8.180 nan 0.000 0.530 50 E N 0.437 120.702 120.200 0.108 0.000 2.153 50 E HA -0.219 4.132 4.350 0.001 0.000 0.194 50 E C 1.638 178.233 176.600 -0.010 0.000 0.988 50 E CA 1.746 58.142 56.400 -0.007 0.000 0.811 50 E CB -0.609 29.122 29.700 0.053 0.000 0.746 50 E HN 0.263 nan 8.360 nan 0.000 0.466 51 D N -0.051 120.399 120.400 0.083 0.000 2.144 51 D HA -0.089 4.551 4.640 0.001 0.000 0.200 51 D C 1.852 178.212 176.300 0.100 0.000 0.978 51 D CA 1.262 55.336 54.000 0.124 0.000 0.833 51 D CB -0.004 40.921 40.800 0.209 0.000 0.961 51 D HN 0.212 nan 8.370 nan 0.000 0.470 52 A N 1.223 124.057 122.820 0.022 0.000 1.873 52 A HA -0.097 4.224 4.320 0.001 0.000 0.215 52 A C 2.390 179.711 177.584 -0.437 0.000 1.186 52 A CA 0.720 52.648 52.037 -0.183 0.000 0.616 52 A CB -0.795 17.944 19.000 -0.436 0.000 0.823 52 A HN 0.148 nan 8.150 nan 0.000 0.442 53 L N -2.086 118.765 121.223 -0.621 0.000 2.127 53 L HA -0.214 4.127 4.340 0.001 0.000 0.211 53 L C 2.564 179.276 176.870 -0.263 0.000 1.089 53 L CA 1.686 56.203 54.840 -0.537 0.000 0.757 53 L CB -0.568 41.187 42.059 -0.507 0.000 0.899 53 L HN 0.600 nan 8.230 nan 0.000 0.434 54 Y N 0.471 120.633 120.300 -0.230 0.000 2.163 54 Y HA -0.256 4.295 4.550 0.001 0.000 0.288 54 Y C 2.498 178.325 175.900 -0.122 0.000 1.136 54 Y CA 1.388 59.405 58.100 -0.137 0.000 1.147 54 Y CB 0.113 38.525 38.460 -0.080 0.000 0.987 54 Y HN -0.038 nan 8.280 nan 0.000 0.509 55 I N 0.316 120.885 120.570 -0.002 0.000 2.127 55 I HA -0.337 3.833 4.170 0.001 0.000 0.241 55 I C 2.410 178.443 176.117 -0.140 0.000 1.075 55 I CA 1.720 63.003 61.300 -0.027 0.000 1.334 55 I CB -1.379 36.657 38.000 0.061 0.000 1.040 55 I HN 0.303 nan 8.210 nan 0.000 0.405 56 I N 0.331 120.695 120.570 -0.344 0.000 2.163 56 I HA -0.334 3.837 4.170 0.001 0.000 0.243 56 I C 2.849 178.785 176.117 -0.301 0.000 1.085 56 I CA 1.483 62.416 61.300 -0.613 0.000 1.347 56 I CB -0.483 36.952 38.000 -0.943 0.000 1.044 56 I HN 0.188 nan 8.210 nan 0.000 0.408 57 R N 1.003 121.326 120.500 -0.294 0.000 2.091 57 R HA -0.192 4.149 4.340 0.001 0.000 0.238 57 R C 2.310 178.485 176.300 -0.207 0.000 1.136 57 R CA 1.450 57.408 56.100 -0.238 0.000 0.959 57 R CB 0.025 30.163 30.300 -0.271 0.000 0.856 57 R HN 0.158 nan 8.270 nan 0.000 0.437 58 K N 0.082 120.320 120.400 -0.271 0.000 2.031 58 K HA -0.091 4.230 4.320 0.001 0.000 0.205 58 K C 2.222 178.796 176.600 -0.044 0.000 1.049 58 K CA 1.315 57.480 56.287 -0.203 0.000 0.939 58 K CB -0.698 31.635 32.500 -0.278 0.000 0.717 58 K HN 0.294 nan 8.250 nan 0.000 0.438 59 C N 1.187 120.508 119.300 0.034 0.000 2.401 59 C HA -0.088 4.373 4.460 0.001 0.000 0.276 59 C C 2.788 177.878 174.990 0.165 0.000 1.233 59 C CA 0.680 59.794 59.018 0.160 0.000 1.753 59 C CB -0.978 26.977 27.740 0.358 0.000 2.029 59 C HN 0.362 nan 8.230 nan 0.000 0.478 60 L N 0.375 121.674 121.223 0.127 0.000 2.270 60 L HA 0.004 4.345 4.340 0.001 0.000 0.210 60 L C 1.964 178.825 176.870 -0.014 0.000 1.104 60 L CA 1.098 55.972 54.840 0.056 0.000 0.804 60 L CB -0.459 41.617 42.059 0.028 0.000 0.937 60 L HN 0.483 nan 8.230 nan 0.000 0.450 61 N N -0.675 118.018 118.700 -0.013 0.000 2.227 61 N HA 0.177 4.918 4.740 0.001 0.000 0.196 61 N C 0.487 176.008 175.510 0.019 0.000 1.142 61 N CA -0.066 52.972 53.050 -0.021 0.000 0.887 61 N CB 0.986 39.439 38.487 -0.057 0.000 1.022 61 N HN 0.177 nan 8.380 nan 0.000 0.500 62 L N 2.357 123.602 121.223 0.038 0.000 2.559 62 L HA 0.029 4.370 4.340 0.001 0.000 0.274 62 L C 0.453 177.405 176.870 0.137 0.000 1.205 62 L CA 0.347 55.226 54.840 0.064 0.000 0.907 62 L CB 0.330 42.420 42.059 0.051 0.000 1.153 62 L HN -0.157 nan 8.230 nan 0.000 0.490 63 R N 5.618 126.208 120.500 0.149 0.000 2.308 63 R HA 0.226 4.566 4.340 0.001 0.000 0.325 63 R C 0.272 176.747 176.300 0.292 0.000 1.161 63 R CA -0.093 56.135 56.100 0.213 0.000 1.022 63 R CB 0.320 30.724 30.300 0.175 0.000 1.091 63 R HN 0.629 nan 8.270 nan 0.000 0.497 64 L N 1.007 122.359 121.223 0.215 0.000 2.858 64 L HA 0.328 4.669 4.340 0.001 0.000 0.251 64 L C 0.075 176.675 176.870 -0.450 0.000 1.149 64 L CA -0.259 54.558 54.840 -0.039 0.000 0.955 64 L CB 0.334 42.208 42.059 -0.308 0.000 1.289 64 L HN 0.440 nan 8.230 nan 0.000 0.542 65 W N 0.560 121.827 121.300 -0.054 0.000 2.706 65 W HA 0.352 5.012 4.660 0.001 0.000 0.346 65 W C -0.227 176.198 176.519 -0.158 0.000 1.071 65 W CA -0.861 56.412 57.345 -0.119 0.000 1.206 65 W CB 1.384 30.825 29.460 -0.032 0.000 1.413 65 W HN -0.120 nan 8.180 nan 0.000 0.542 66 N N 1.705 120.423 118.700 0.030 0.000 2.508 66 N HA -0.004 4.737 4.740 0.001 0.000 0.264 66 N C -0.320 175.213 175.510 0.037 0.000 1.216 66 N CA 0.418 53.453 53.050 -0.025 0.000 0.943 66 N CB 0.418 38.866 38.487 -0.065 0.000 1.113 66 N HN 0.334 nan 8.380 nan 0.000 0.447 67 N N 1.429 120.137 118.700 0.014 0.000 2.750 67 N HA 0.040 4.781 4.740 0.001 0.000 0.253 67 N C -1.647 173.865 175.510 0.003 0.000 1.408 67 N CA -0.281 52.774 53.050 0.008 0.000 0.780 67 N CB 0.054 38.544 38.487 0.004 0.000 1.191 67 N HN 0.406 nan 8.380 nan 0.000 0.511 68 D N 1.664 122.064 120.400 -0.000 0.000 4.543 68 D HA -0.247 4.394 4.640 0.001 0.000 0.236 68 D C 1.078 177.379 176.300 0.002 0.000 1.047 68 D CA 1.653 55.653 54.000 -0.000 0.000 1.254 68 D CB -1.134 39.665 40.800 -0.001 0.000 0.762 68 D HN 0.923 nan 8.370 nan 0.000 0.381 69 N N 1.352 120.053 118.700 0.001 0.000 2.887 69 N HA -0.361 4.380 4.740 0.001 0.000 0.219 69 N C 0.507 176.025 175.510 0.012 0.000 0.855 69 N CA 2.308 55.362 53.050 0.006 0.000 1.164 69 N CB -1.125 37.368 38.487 0.009 0.000 0.969 69 N HN 0.578 nan 8.380 nan 0.000 0.610 70 K N 1.846 122.254 120.400 0.013 0.000 2.253 70 K HA 0.469 4.789 4.320 0.001 0.000 0.277 70 K C 0.522 177.129 176.600 0.012 0.000 1.053 70 K CA 0.254 56.557 56.287 0.026 0.000 0.892 70 K CB 1.335 33.854 32.500 0.031 0.000 1.102 70 K HN 0.689 nan 8.250 nan 0.000 0.469 71 T N -0.991 113.579 114.554 0.027 0.000 2.918 71 T HA 0.213 4.564 4.350 0.001 0.000 0.283 71 T C -0.170 174.574 174.700 0.074 0.000 1.001 71 T CA -0.750 61.317 62.100 -0.055 0.000 1.041 71 T CB 0.209 69.058 68.868 -0.032 0.000 1.028 71 T HN 0.751 nan 8.240 nan 0.000 0.511 72 W N 0.379 121.692 121.300 0.021 0.000 6.486 72 W HA -0.159 4.502 4.660 0.001 0.000 0.411 72 W C 0.478 177.017 176.519 0.033 0.000 1.595 72 W CA 0.868 58.221 57.345 0.014 0.000 1.075 72 W CB -1.863 27.593 29.460 -0.005 0.000 2.798 72 W HN 0.998 nan 8.180 nan 0.000 1.534 73 D N -0.339 120.157 120.400 0.160 0.000 2.597 73 D HA 0.035 4.676 4.640 0.001 0.000 0.261 73 D C 0.944 177.311 176.300 0.112 0.000 1.023 73 D CA 0.797 54.869 54.000 0.120 0.000 0.927 73 D CB 0.387 41.230 40.800 0.072 0.000 1.168 73 D HN -0.232 nan 8.370 nan 0.000 0.491 74 K N 1.210 121.696 120.400 0.142 0.000 2.207 74 K HA 0.351 4.671 4.320 0.001 0.000 0.255 74 K C -0.413 176.332 176.600 0.241 0.000 0.941 74 K CA -0.698 55.661 56.287 0.119 0.000 0.825 74 K CB 1.594 34.112 32.500 0.030 0.000 1.119 74 K HN 0.226 nan 8.250 nan 0.000 0.430 75 N N -0.881 117.896 118.700 0.129 0.000 2.478 75 N HA 0.084 4.824 4.740 0.001 0.000 0.275 75 N C 0.867 176.394 175.510 0.030 0.000 1.221 75 N CA -0.727 52.434 53.050 0.185 0.000 0.979 75 N CB 0.308 38.835 38.487 0.067 0.000 1.202 75 N HN 0.129 nan 8.380 nan 0.000 0.564 76 V N 0.134 120.120 119.914 0.120 0.000 2.392 76 V HA -0.242 3.879 4.120 0.001 0.000 0.249 76 V C 1.794 177.710 176.094 -0.296 0.000 1.059 76 V CA 1.926 64.159 62.300 -0.112 0.000 1.051 76 V CB -0.705 31.234 31.823 0.194 0.000 0.658 76 V HN 0.710 nan 8.190 nan 0.000 0.455 77 K N -0.656 119.504 120.400 -0.399 0.000 2.103 77 K HA -0.112 4.209 4.320 0.001 0.000 0.204 77 K C 1.840 178.263 176.600 -0.296 0.000 1.052 77 K CA 1.409 57.355 56.287 -0.568 0.000 0.945 77 K CB -0.329 31.738 32.500 -0.722 0.000 0.722 77 K HN 0.457 nan 8.250 nan 0.000 0.443 78 D N 1.314 121.554 120.400 -0.266 0.000 2.133 78 D HA -0.155 4.485 4.640 0.001 0.000 0.195 78 D C 1.619 177.730 176.300 -0.316 0.000 0.997 78 D CA 1.238 55.101 54.000 -0.229 0.000 0.840 78 D CB -0.041 40.650 40.800 -0.181 0.000 0.947 78 D HN 0.170 nan 8.370 nan 0.000 0.452 79 L N -0.099 120.795 121.223 -0.549 0.000 2.592 79 L HA 0.146 4.487 4.340 0.001 0.000 0.227 79 L C 0.690 177.187 176.870 -0.622 0.000 1.127 79 L CA -0.058 54.287 54.840 -0.826 0.000 0.884 79 L CB -0.292 40.728 42.059 -1.732 0.000 1.065 79 L HN 0.051 nan 8.230 nan 0.000 0.457 80 N N -0.319 118.207 118.700 -0.290 0.000 2.747 80 N HA -0.220 4.521 4.740 0.001 0.000 0.249 80 N C -0.533 175.068 175.510 0.151 0.000 1.107 80 N CA 0.045 53.100 53.050 0.010 0.000 0.707 80 N CB -0.407 38.082 38.487 0.003 0.000 1.054 80 N HN 0.180 nan 8.380 nan 0.000 0.555 81 Y N 0.974 121.250 120.300 -0.040 0.000 2.340 81 Y HA 0.404 4.955 4.550 0.002 0.000 0.327 81 Y C 1.167 177.111 175.900 0.073 0.000 1.321 81 Y CA -0.460 57.594 58.100 -0.075 0.000 1.433 81 Y CB 0.491 38.777 38.460 -0.290 0.000 1.373 81 Y HN 0.057 nan 8.280 nan 0.000 0.538 82 E N 0.322 120.635 120.200 0.188 0.000 2.232 82 E HA 0.632 4.983 4.350 0.001 0.000 0.264 82 E C -1.567 175.094 176.600 0.102 0.000 0.973 82 E CA -0.860 55.602 56.400 0.104 0.000 0.849 82 E CB 1.665 31.369 29.700 0.006 0.000 1.198 82 E HN 0.225 nan 8.360 nan 0.000 0.407 83 L N 1.557 122.797 121.223 0.029 0.000 2.365 83 L HA 0.394 4.734 4.340 0.001 0.000 0.273 83 L C -1.272 175.522 176.870 -0.125 0.000 1.000 83 L CA -0.672 54.137 54.840 -0.052 0.000 0.819 83 L CB 1.428 43.406 42.059 -0.134 0.000 1.284 83 L HN 0.344 nan 8.230 nan 0.000 0.418 84 L N 4.798 125.940 121.223 -0.134 0.000 2.294 84 L HA 0.597 4.938 4.340 0.001 0.000 0.283 84 L C -0.962 175.800 176.870 -0.181 0.000 1.015 84 L CA -0.162 54.595 54.840 -0.139 0.000 0.831 84 L CB 0.757 42.745 42.059 -0.118 0.000 1.217 84 L HN 0.312 nan 8.230 nan 0.000 0.420 85 I N 6.704 127.191 120.570 -0.138 0.000 2.312 85 I HA 0.382 4.553 4.170 0.001 0.000 0.290 85 I C -0.354 175.840 176.117 0.130 0.000 1.008 85 I CA -0.546 60.718 61.300 -0.060 0.000 1.226 85 I CB 1.317 39.250 38.000 -0.112 0.000 1.371 85 I HN 0.237 nan 8.210 nan 0.000 0.468 86 V N 4.851 124.812 119.914 0.078 0.000 2.444 86 V HA 0.294 4.415 4.120 0.001 0.000 0.294 86 V C 0.456 176.656 176.094 0.176 0.000 1.022 86 V CA -0.678 61.676 62.300 0.089 0.000 0.850 86 V CB 1.850 33.650 31.823 -0.039 0.000 0.992 86 V HN 0.829 nan 8.190 nan 0.000 0.426 87 S N 3.389 119.134 115.700 0.075 0.000 2.549 87 S HA 0.362 4.833 4.470 0.001 0.000 0.279 87 S C -0.232 174.408 174.600 0.067 0.000 1.321 87 S CA -0.088 58.155 58.200 0.071 0.000 1.054 87 S CB 0.600 63.696 63.200 -0.174 0.000 0.899 87 S HN 0.779 nan 8.310 nan 0.000 0.497 88 Q N 4.034 123.929 119.800 0.158 0.000 3.255 88 Q HA 0.295 4.635 4.340 0.001 0.000 0.231 88 Q C 0.190 176.243 176.000 0.088 0.000 0.935 88 Q CA -0.469 55.382 55.803 0.080 0.000 0.714 88 Q CB 0.033 28.845 28.738 0.123 0.000 1.345 88 Q HN 0.794 nan 8.270 nan 0.000 0.463 89 F N 0.172 120.141 119.950 0.031 0.000 2.333 89 F HA -0.062 4.466 4.527 0.001 0.000 0.300 89 F C 1.605 177.510 175.800 0.175 0.000 1.083 89 F CA 1.381 59.441 58.000 0.100 0.000 1.395 89 F CB -0.593 38.377 39.000 -0.050 0.000 1.056 89 F HN 0.403 nan 8.300 nan 0.000 0.529 90 T N -1.299 112.794 114.554 -0.768 0.000 3.051 90 T HA -0.030 4.321 4.350 0.001 0.000 0.269 90 T C 1.700 176.387 174.700 -0.022 0.000 1.127 90 T CA 0.987 62.857 62.100 -0.382 0.000 1.107 90 T CB -0.894 67.671 68.868 -0.505 0.000 0.898 90 T HN 0.525 nan 8.240 nan 0.000 0.517 91 L N -0.931 120.264 121.223 -0.046 0.000 2.362 91 L HA 0.173 4.514 4.340 0.001 0.000 0.219 91 L C 1.185 177.903 176.870 -0.254 0.000 1.134 91 L CA 0.864 55.631 54.840 -0.122 0.000 0.807 91 L CB -0.349 41.630 42.059 -0.133 0.000 0.927 91 L HN 0.263 nan 8.230 nan 0.000 0.447 92 F N -0.519 119.510 119.950 0.131 0.000 2.647 92 F HA 0.261 4.789 4.527 0.001 0.000 0.300 92 F C 1.562 177.433 175.800 0.119 0.000 1.106 92 F CA -0.630 57.446 58.000 0.126 0.000 1.313 92 F CB -0.029 39.048 39.000 0.129 0.000 1.007 92 F HN -0.138 nan 8.300 nan 0.000 0.536 93 G N 1.178 110.107 108.800 0.215 0.000 2.389 93 G HA2 -0.018 3.943 3.960 0.001 0.000 0.287 93 G HA3 -0.018 3.943 3.960 0.001 0.000 0.287 93 G C -0.197 174.622 174.900 -0.135 0.000 1.126 93 G CA -0.295 44.732 45.100 -0.123 0.000 1.073 93 G HN 0.197 nan 8.290 nan 0.000 0.429 94 N N 1.319 119.935 118.700 -0.139 0.000 2.442 94 N HA 0.198 4.938 4.740 0.001 0.000 0.265 94 N C 1.285 176.728 175.510 -0.112 0.000 1.138 94 N CA 0.121 53.126 53.050 -0.076 0.000 0.956 94 N CB 0.996 39.477 38.487 -0.011 0.000 1.067 94 N HN 0.312 nan 8.380 nan 0.000 0.474 95 T N -0.053 114.451 114.554 -0.084 0.000 3.129 95 T HA 0.218 4.569 4.350 0.001 0.000 0.267 95 T C 1.160 175.829 174.700 -0.051 0.000 1.018 95 T CA -0.225 61.826 62.100 -0.081 0.000 0.903 95 T CB -0.054 68.764 68.868 -0.083 0.000 1.067 95 T HN 0.378 nan 8.240 nan 0.000 0.549 96 K N 1.114 121.493 120.400 -0.035 0.000 2.032 96 K HA -0.058 4.262 4.320 0.001 0.000 0.209 96 K C 2.100 178.689 176.600 -0.017 0.000 1.048 96 K CA 1.342 57.617 56.287 -0.020 0.000 0.927 96 K CB -0.024 32.474 32.500 -0.003 0.000 0.712 96 K HN 0.120 nan 8.250 nan 0.000 0.441 97 K N -0.178 120.213 120.400 -0.016 0.000 1.992 97 K HA 0.038 4.359 4.320 0.001 0.000 0.210 97 K C 0.944 177.532 176.600 -0.019 0.000 1.036 97 K CA 1.245 57.524 56.287 -0.013 0.000 0.946 97 K CB -0.404 32.091 32.500 -0.007 0.000 0.742 97 K HN 0.210 nan 8.250 nan 0.000 0.442 98 G N -1.115 107.669 108.800 -0.026 0.000 2.932 98 G HA2 0.167 4.128 3.960 0.001 0.000 0.283 98 G HA3 0.167 4.128 3.960 0.001 0.000 0.283 98 G C -0.254 174.626 174.900 -0.035 0.000 1.336 98 G CA -0.510 44.575 45.100 -0.025 0.000 1.056 98 G HN 0.193 nan 8.290 nan 0.000 0.522 99 N N -0.579 118.105 118.700 -0.027 0.000 2.398 99 N HA 0.014 4.755 4.740 0.001 0.000 0.188 99 N C 0.327 175.821 175.510 -0.026 0.000 1.122 99 N CA 0.292 53.325 53.050 -0.027 0.000 0.866 99 N CB 0.480 38.957 38.487 -0.017 0.000 0.970 99 N HN 0.364 nan 8.380 nan 0.000 0.462 100 K N 2.195 122.578 120.400 -0.028 0.000 2.264 100 K HA 0.268 4.588 4.320 0.001 0.000 0.277 100 K C -2.539 174.002 176.600 -0.098 0.000 1.067 100 K CA -1.628 54.644 56.287 -0.026 0.000 0.900 100 K CB 0.901 33.403 32.500 0.003 0.000 1.124 100 K HN -0.162 nan 8.250 nan 0.000 0.469 101 P HA -0.021 nan 4.420 nan 0.000 0.265 101 P C -1.087 175.806 177.300 -0.679 0.000 1.193 101 P CA -0.141 62.692 63.100 -0.445 0.000 0.765 101 P CB 0.549 31.909 31.700 -0.567 0.000 0.823 102 D N 1.681 121.774 120.400 -0.513 0.000 2.317 102 D HA 0.198 4.838 4.640 0.001 0.000 0.234 102 D C -0.635 175.476 176.300 -0.314 0.000 1.112 102 D CA -0.357 53.474 54.000 -0.282 0.000 0.840 102 D CB 0.076 40.865 40.800 -0.018 0.000 1.078 102 D HN 0.134 nan 8.370 nan 0.000 0.486 103 F N 2.277 122.337 119.950 0.182 0.000 2.647 103 F HA 0.108 4.636 4.527 0.001 0.000 0.300 103 F C 2.073 177.944 175.800 0.118 0.000 1.106 103 F CA -0.428 57.690 58.000 0.196 0.000 1.313 103 F CB -0.228 38.970 39.000 0.330 0.000 1.007 103 F HN 0.604 nan 8.300 nan 0.000 0.536 104 H N -0.018 119.153 119.070 0.168 0.000 2.457 104 H HA -0.050 4.506 4.556 0.001 0.000 0.294 104 H C 1.689 177.013 175.328 -0.007 0.000 1.064 104 H CA 1.343 57.438 56.048 0.078 0.000 1.330 104 H CB -0.397 29.393 29.762 0.045 0.000 1.395 104 H HN 0.365 nan 8.280 nan 0.000 0.541 105 L N 1.155 122.033 121.223 -0.574 0.000 2.275 105 L HA 0.081 4.422 4.340 0.001 0.000 0.215 105 L C 1.568 178.020 176.870 -0.696 0.000 1.119 105 L CA 0.288 54.779 54.840 -0.581 0.000 0.790 105 L CB -0.327 41.515 42.059 -0.361 0.000 0.919 105 L HN 0.250 nan 8.230 nan 0.000 0.443 106 A N 0.789 123.410 122.820 -0.332 0.000 2.425 106 A HA 0.115 4.436 4.320 0.001 0.000 0.249 106 A C 0.361 177.803 177.584 -0.237 0.000 1.084 106 A CA -0.156 51.708 52.037 -0.287 0.000 0.781 106 A CB 0.136 19.244 19.000 0.180 0.000 1.019 106 A HN 0.141 nan 8.150 nan 0.000 0.490 107 K N 1.357 121.607 120.400 -0.250 0.000 2.436 107 K HA 0.058 4.379 4.320 0.001 0.000 0.275 107 K C 0.546 177.117 176.600 -0.048 0.000 0.999 107 K CA 0.255 56.451 56.287 -0.151 0.000 0.980 107 K CB 0.319 32.733 32.500 -0.143 0.000 0.919 107 K HN 0.855 nan 8.250 nan 0.000 0.484 108 E N 4.218 124.397 120.200 -0.036 0.000 2.413 108 E HA -0.010 4.341 4.350 0.001 0.000 0.263 108 E C -2.068 174.556 176.600 0.040 0.000 1.015 108 E CA -1.355 55.036 56.400 -0.015 0.000 0.916 108 E CB 0.590 30.283 29.700 -0.011 0.000 0.947 108 E HN 0.356 nan 8.360 nan 0.000 0.440 109 P HA -0.176 nan 4.420 nan 0.000 0.220 109 P C 0.372 177.783 177.300 0.184 0.000 1.144 109 P CA 1.081 64.287 63.100 0.177 0.000 0.800 109 P CB 0.147 31.886 31.700 0.065 0.000 0.772 110 N N -0.750 117.995 118.700 0.075 0.000 2.251 110 N HA -0.062 4.678 4.740 0.001 0.000 0.181 110 N C 1.618 177.138 175.510 0.017 0.000 1.019 110 N CA 1.000 54.071 53.050 0.035 0.000 0.862 110 N CB -0.330 38.171 38.487 0.023 0.000 0.992 110 N HN 0.294 nan 8.380 nan 0.000 0.429 111 E N 0.819 121.040 120.200 0.034 0.000 2.112 111 E HA 0.051 4.402 4.350 0.001 0.000 0.190 111 E C 1.817 178.469 176.600 0.086 0.000 0.979 111 E CA 0.630 57.060 56.400 0.049 0.000 0.814 111 E CB 0.035 29.757 29.700 0.036 0.000 0.762 111 E HN 0.282 nan 8.360 nan 0.000 0.460 112 A N 1.208 124.087 122.820 0.099 0.000 1.969 112 A HA -0.146 4.175 4.320 0.001 0.000 0.218 112 A C 2.123 179.719 177.584 0.019 0.000 1.169 112 A CA 0.783 52.931 52.037 0.185 0.000 0.635 112 A CB -0.401 18.793 19.000 0.325 0.000 0.810 112 A HN 0.217 nan 8.150 nan 0.000 0.445 113 L N 0.064 121.070 121.223 -0.362 0.000 2.017 113 L HA -0.128 4.213 4.340 0.001 0.000 0.208 113 L C 2.261 179.003 176.870 -0.214 0.000 1.073 113 L CA 2.273 56.642 54.840 -0.786 0.000 0.745 113 L CB -0.445 41.204 42.059 -0.683 0.000 0.894 113 L HN 0.521 nan 8.230 nan 0.000 0.432 114 I N -1.875 118.661 120.570 -0.057 0.000 2.252 114 I HA -0.254 3.916 4.170 0.001 0.000 0.245 114 I C 2.318 178.490 176.117 0.091 0.000 1.102 114 I CA 1.368 62.675 61.300 0.012 0.000 1.385 114 I CB -0.303 37.702 38.000 0.008 0.000 1.064 114 I HN 0.276 nan 8.210 nan 0.000 0.414 115 F N 0.628 120.606 119.950 0.047 0.000 2.095 115 F HA -0.288 4.239 4.527 0.001 0.000 0.298 115 F C 2.373 178.298 175.800 0.208 0.000 1.104 115 F CA 2.315 60.398 58.000 0.140 0.000 1.232 115 F CB -0.660 38.444 39.000 0.174 0.000 0.987 115 F HN 0.261 nan 8.300 nan 0.000 0.475 116 Y N 1.228 121.701 120.300 0.289 0.000 2.165 116 Y HA -0.289 4.262 4.550 0.001 0.000 0.286 116 Y C 2.283 178.260 175.900 0.130 0.000 1.155 116 Y CA 2.159 60.402 58.100 0.238 0.000 1.164 116 Y CB -0.795 37.789 38.460 0.207 0.000 0.978 116 Y HN 0.027 nan 8.280 nan 0.000 0.513 117 N N 0.582 119.315 118.700 0.055 0.000 2.166 117 N HA -0.153 4.588 4.740 0.001 0.000 0.186 117 N C 1.647 177.114 175.510 -0.072 0.000 1.019 117 N CA 1.634 54.657 53.050 -0.044 0.000 0.856 117 N CB -0.301 38.191 38.487 0.008 0.000 0.993 117 N HN 0.434 nan 8.380 nan 0.000 0.426 118 K N 0.581 120.937 120.400 -0.073 0.000 2.097 118 K HA 0.016 4.337 4.320 0.001 0.000 0.206 118 K C 2.028 178.691 176.600 0.104 0.000 1.049 118 K CA 0.701 56.924 56.287 -0.107 0.000 0.933 118 K CB -0.061 32.235 32.500 -0.341 0.000 0.717 118 K HN 0.167 nan 8.250 nan 0.000 0.442 119 I N 0.927 121.551 120.570 0.090 0.000 2.226 119 I HA -0.275 3.895 4.170 0.001 0.000 0.245 119 I C 1.938 178.117 176.117 0.102 0.000 1.100 119 I CA 0.841 62.190 61.300 0.081 0.000 1.374 119 I CB -0.230 37.800 38.000 0.050 0.000 1.057 119 I HN 0.125 nan 8.210 nan 0.000 0.413 120 I N 0.579 121.148 120.570 -0.000 0.000 2.252 120 I HA -0.265 3.905 4.170 0.001 0.000 0.245 120 I C 2.168 178.350 176.117 0.108 0.000 1.102 120 I CA 1.587 62.919 61.300 0.052 0.000 1.385 120 I CB -1.436 36.472 38.000 -0.154 0.000 1.064 120 I HN 0.254 nan 8.210 nan 0.000 0.414 121 D N 0.610 121.043 120.400 0.055 0.000 2.123 121 D HA -0.228 4.412 4.640 0.001 0.000 0.196 121 D C 2.108 178.465 176.300 0.095 0.000 0.992 121 D CA 1.263 55.297 54.000 0.056 0.000 0.833 121 D CB -0.086 40.722 40.800 0.014 0.000 0.954 121 D HN 0.327 nan 8.370 nan 0.000 0.455 122 E N -0.180 120.097 120.200 0.128 0.000 2.150 122 E HA -0.116 4.234 4.350 0.001 0.000 0.193 122 E C 1.835 178.457 176.600 0.036 0.000 0.985 122 E CA 0.508 56.971 56.400 0.104 0.000 0.814 122 E CB -0.361 29.441 29.700 0.171 0.000 0.752 122 E HN 0.123 nan 8.360 nan 0.000 0.466 123 F N 1.154 121.121 119.950 0.029 0.000 2.095 123 F HA -0.159 4.369 4.527 0.002 0.000 0.298 123 F C 2.089 177.927 175.800 0.064 0.000 1.104 123 F CA 1.681 59.703 58.000 0.036 0.000 1.232 123 F CB -0.224 38.785 39.000 0.015 0.000 0.987 123 F HN 0.019 nan 8.300 nan 0.000 0.475 124 K N -0.268 120.271 120.400 0.232 0.000 2.097 124 K HA -0.183 4.138 4.320 0.001 0.000 0.205 124 K C 2.056 178.718 176.600 0.104 0.000 1.050 124 K CA 1.259 57.619 56.287 0.121 0.000 0.938 124 K CB -0.193 32.342 32.500 0.058 0.000 0.718 124 K HN 0.115 nan 8.250 nan 0.000 0.442 125 K N 1.372 121.830 120.400 0.096 0.000 2.057 125 K HA -0.177 4.144 4.320 0.001 0.000 0.207 125 K C 1.966 178.617 176.600 0.085 0.000 1.049 125 K CA 1.510 57.842 56.287 0.074 0.000 0.931 125 K CB 0.159 32.698 32.500 0.064 0.000 0.714 125 K HN 0.139 nan 8.250 nan 0.000 0.440 126 Q N -1.540 118.320 119.800 0.099 0.000 2.389 126 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 126 Q C 0.731 176.838 176.000 0.179 0.000 0.944 126 Q CA 0.597 56.455 55.803 0.091 0.000 0.908 126 Q CB 0.242 28.996 28.738 0.027 0.000 1.002 126 Q HN 0.304 nan 8.270 nan 0.000 0.493 127 Y N -0.160 120.175 120.300 0.059 0.000 2.420 127 Y HA 0.383 4.934 4.550 0.001 0.000 0.099 127 Y C -0.648 175.275 175.900 0.039 0.000 1.023 127 Y CA -0.788 57.345 58.100 0.055 0.000 1.758 127 Y CB 0.439 38.952 38.460 0.088 0.000 1.102 127 Y HN -0.182 nan 8.280 nan 0.000 0.246 128 N N 0.823 119.432 118.700 -0.152 0.000 2.264 128 N HA 0.124 4.865 4.740 0.001 0.000 0.288 128 N C -0.822 174.563 175.510 -0.209 0.000 1.094 128 N CA -0.092 52.810 53.050 -0.246 0.000 0.817 128 N CB 2.003 40.233 38.487 -0.430 0.000 1.604 128 N HN 0.465 nan 8.380 nan 0.000 0.473 129 D N 0.835 121.169 120.400 -0.110 0.000 2.263 129 D HA -0.128 4.513 4.640 0.001 0.000 0.208 129 D C 0.784 177.025 176.300 -0.098 0.000 0.971 129 D CA 1.215 55.170 54.000 -0.074 0.000 0.867 129 D CB 0.349 41.124 40.800 -0.043 0.000 0.929 129 D HN 0.595 nan 8.370 nan 0.000 0.492 130 D N -1.148 119.170 120.400 -0.137 0.000 2.354 130 D HA 0.007 4.648 4.640 0.001 0.000 0.209 130 D C 1.187 177.390 176.300 -0.161 0.000 1.015 130 D CA 0.531 54.457 54.000 -0.124 0.000 0.867 130 D CB 0.288 41.026 40.800 -0.103 0.000 0.933 130 D HN -0.090 nan 8.370 nan 0.000 0.520 131 K N -0.065 120.174 120.400 -0.268 0.000 2.358 131 K HA 0.165 4.486 4.320 0.001 0.000 0.197 131 K C -0.021 176.469 176.600 -0.183 0.000 1.025 131 K CA -0.057 56.054 56.287 -0.293 0.000 1.104 131 K CB 1.495 33.596 32.500 -0.665 0.000 0.855 131 K HN 0.207 nan 8.250 nan 0.000 0.531 132 I N 2.667 123.145 120.570 -0.153 0.000 2.330 132 I HA 0.231 4.401 4.170 0.001 0.000 0.289 132 I C 0.020 176.082 176.117 -0.092 0.000 1.001 132 I CA -0.583 60.643 61.300 -0.123 0.000 1.193 132 I CB 1.071 39.020 38.000 -0.085 0.000 1.345 132 I HN -0.252 nan 8.210 nan 0.000 0.461 133 K N 7.200 127.544 120.400 -0.093 0.000 2.267 133 K HA 0.742 5.063 4.320 0.001 0.000 0.246 133 K C -0.396 176.185 176.600 -0.031 0.000 0.954 133 K CA -0.655 55.601 56.287 -0.052 0.000 0.824 133 K CB 3.252 35.724 32.500 -0.047 0.000 1.167 133 K HN 0.666 nan 8.250 nan 0.000 0.431 134 I N -3.071 117.514 120.570 0.024 0.000 3.145 134 I HA 0.678 4.849 4.170 0.001 0.000 0.313 134 I C 0.298 176.470 176.117 0.092 0.000 1.122 134 I CA -0.941 60.421 61.300 0.103 0.000 0.987 134 I CB 2.058 40.176 38.000 0.196 0.000 1.236 134 I HN 0.545 nan 8.210 nan 0.000 0.453 135 G N 1.326 110.198 108.800 0.121 0.000 2.975 135 G HA2 0.398 4.359 3.960 0.001 0.000 0.159 135 G HA3 0.398 4.359 3.960 0.001 0.000 0.159 135 G C -0.922 174.032 174.900 0.090 0.000 1.525 135 G CA -0.571 44.571 45.100 0.069 0.000 1.075 135 G HN 0.702 nan 8.290 nan 0.000 0.574 136 K N -0.053 120.383 120.400 0.060 0.000 2.559 136 K HA 0.335 4.655 4.320 0.001 0.000 0.249 136 K C -1.333 175.306 176.600 0.065 0.000 0.958 136 K CA -0.698 55.639 56.287 0.082 0.000 0.901 136 K CB 1.076 33.613 32.500 0.062 0.000 1.124 136 K HN 0.255 nan 8.250 nan 0.000 0.437 137 F N 2.766 122.685 119.950 -0.051 0.000 2.608 137 F HA 0.118 4.646 4.527 0.001 0.000 0.380 137 F C 1.382 177.149 175.800 -0.056 0.000 1.083 137 F CA 2.323 60.249 58.000 -0.122 0.000 1.266 137 F CB 0.652 39.557 39.000 -0.159 0.000 1.076 137 F HN 0.912 nan 8.300 nan 0.000 0.574 138 G N 3.722 112.200 108.800 -0.537 0.000 2.267 138 G HA2 -0.319 3.642 3.960 0.001 0.000 0.257 138 G HA3 -0.319 3.642 3.960 0.001 0.000 0.257 138 G C 0.226 175.057 174.900 -0.114 0.000 0.998 138 G CA 0.179 45.102 45.100 -0.294 0.000 0.620 138 G HN 0.686 nan 8.290 nan 0.000 0.529 139 N N -0.303 118.362 118.700 -0.058 0.000 2.508 139 N HA 0.403 5.144 4.740 0.001 0.000 0.285 139 N C -0.391 175.139 175.510 0.034 0.000 1.144 139 N CA -0.526 52.536 53.050 0.020 0.000 0.978 139 N CB 1.146 39.662 38.487 0.048 0.000 1.180 139 N HN 0.229 nan 8.380 nan 0.000 0.484 140 Y N 1.712 122.003 120.300 -0.015 0.000 2.620 140 Y HA 0.055 4.606 4.550 0.001 0.000 0.330 140 Y C -0.332 175.570 175.900 0.003 0.000 1.186 140 Y CA 0.608 58.705 58.100 -0.005 0.000 1.467 140 Y CB 0.329 38.789 38.460 -0.001 0.000 1.262 140 Y HN 0.378 nan 8.280 nan 0.000 0.550 141 M N 5.459 124.639 119.600 -0.701 0.000 2.530 141 M HA 0.250 4.731 4.480 0.001 0.000 0.307 141 M C -1.308 174.633 176.300 -0.598 0.000 1.161 141 M CA -0.768 54.263 55.300 -0.448 0.000 0.903 141 M CB 2.193 34.668 32.600 -0.208 0.000 1.711 141 M HN 0.717 nan 8.290 nan 0.000 0.451 142 N N 2.486 121.034 118.700 -0.253 0.000 2.417 142 N HA 0.627 5.368 4.740 0.001 0.000 0.274 142 N C -1.829 173.650 175.510 -0.052 0.000 0.987 142 N CA -0.412 52.566 53.050 -0.120 0.000 0.912 142 N CB 1.020 39.519 38.487 0.021 0.000 1.177 142 N HN 0.560 nan 8.380 nan 0.000 0.490 143 I N 1.689 122.241 120.570 -0.029 0.000 2.420 143 I HA 0.232 4.403 4.170 0.001 0.000 0.282 143 I C -0.618 175.513 176.117 0.023 0.000 1.019 143 I CA -0.887 60.416 61.300 0.005 0.000 1.130 143 I CB 1.449 39.468 38.000 0.030 0.000 1.262 143 I HN 0.435 nan 8.210 nan 0.000 0.454 144 D N 6.765 127.175 120.400 0.017 0.000 2.352 144 D HA 0.229 4.870 4.640 0.001 0.000 0.245 144 D C -0.663 175.650 176.300 0.021 0.000 1.224 144 D CA 0.087 54.099 54.000 0.020 0.000 0.879 144 D CB 1.175 41.984 40.800 0.014 0.000 1.057 144 D HN 0.126 nan 8.370 nan 0.000 0.491 145 V N 3.665 123.599 119.914 0.034 0.000 2.459 145 V HA 0.299 4.420 4.120 0.001 0.000 0.295 145 V C 0.540 176.652 176.094 0.030 0.000 1.029 145 V CA -0.681 61.642 62.300 0.039 0.000 0.874 145 V CB 1.960 33.830 31.823 0.078 0.000 0.985 145 V HN 0.460 nan 8.190 nan 0.000 0.438 146 T N 4.633 119.199 114.554 0.021 0.000 3.016 146 T HA 0.251 4.602 4.350 0.001 0.000 0.335 146 T C 0.240 174.953 174.700 0.021 0.000 1.176 146 T CA -0.394 61.716 62.100 0.016 0.000 0.987 146 T CB -0.488 68.383 68.868 0.006 0.000 1.073 146 T HN 0.557 nan 8.240 nan 0.000 0.547 147 N N 3.233 121.949 118.700 0.027 0.000 2.454 147 N HA 0.005 4.746 4.740 0.001 0.000 0.260 147 N C -0.386 175.133 175.510 0.015 0.000 1.218 147 N CA 0.153 53.219 53.050 0.027 0.000 0.904 147 N CB 0.849 39.355 38.487 0.031 0.000 1.065 147 N HN 0.523 nan 8.380 nan 0.000 0.462 148 D N 1.722 122.127 120.400 0.008 0.000 2.493 148 D HA 0.412 5.053 4.640 0.001 0.000 0.235 148 D C 0.820 177.100 176.300 -0.033 0.000 1.117 148 D CA -0.264 53.734 54.000 -0.002 0.000 0.930 148 D CB -0.178 40.636 40.800 0.024 0.000 1.010 148 D HN 0.754 nan 8.370 nan 0.000 0.514 149 G N 3.912 112.700 108.800 -0.021 0.000 3.826 149 G HA2 -0.114 3.847 3.960 0.001 0.000 0.194 149 G HA3 -0.114 3.847 3.960 0.001 0.000 0.194 149 G C -1.824 173.075 174.900 -0.002 0.000 2.087 149 G CA -0.207 44.878 45.100 -0.026 0.000 1.230 149 G HN 0.544 nan 8.290 nan 0.000 0.393 150 P HA 0.718 nan 4.420 nan 0.000 0.276 150 P C -1.120 176.192 177.300 0.019 0.000 1.252 150 P CA -0.322 62.784 63.100 0.010 0.000 0.802 150 P CB 1.992 33.704 31.700 0.020 0.000 1.035 151 V N 0.809 120.731 119.914 0.014 0.000 2.482 151 V HA 0.344 4.465 4.120 0.001 0.000 0.295 151 V C -0.360 175.765 176.094 0.053 0.000 1.026 151 V CA -0.280 62.047 62.300 0.046 0.000 0.856 151 V CB 1.746 33.568 31.823 -0.002 0.000 1.001 151 V HN 0.712 nan 8.190 nan 0.000 0.424 152 T N 6.306 120.904 114.554 0.073 0.000 2.847 152 T HA 0.611 4.962 4.350 0.001 0.000 0.291 152 T C -0.590 174.159 174.700 0.082 0.000 0.998 152 T CA -0.345 61.803 62.100 0.079 0.000 0.967 152 T CB 1.195 70.103 68.868 0.067 0.000 0.954 152 T HN 0.265 nan 8.240 nan 0.000 0.441 153 I N 3.348 123.976 120.570 0.096 0.000 2.441 153 I HA 0.424 4.595 4.170 0.001 0.000 0.295 153 I C -0.824 175.384 176.117 0.152 0.000 0.994 153 I CA -1.071 60.283 61.300 0.090 0.000 1.144 153 I CB 1.704 39.737 38.000 0.054 0.000 1.314 153 I HN 0.674 nan 8.210 nan 0.000 0.445 154 Y N 6.809 127.116 120.300 0.013 0.000 2.364 154 Y HA 0.671 5.221 4.550 0.001 0.000 0.340 154 Y C -0.891 175.025 175.900 0.026 0.000 0.975 154 Y CA -0.707 57.403 58.100 0.016 0.000 1.089 154 Y CB 1.538 39.992 38.460 -0.010 0.000 1.192 154 Y HN 0.399 nan 8.280 nan 0.000 0.454 155 I N 5.741 125.950 120.570 -0.602 0.000 2.499 155 I HA 0.262 4.433 4.170 0.001 0.000 0.288 155 I C -1.395 174.334 176.117 -0.648 0.000 1.048 155 I CA -0.767 60.287 61.300 -0.409 0.000 1.062 155 I CB 1.882 39.832 38.000 -0.084 0.000 1.238 155 I HN 0.521 nan 8.210 nan 0.000 0.426 156 D N 3.950 124.116 120.400 -0.391 0.000 2.381 156 D HA 0.176 4.817 4.640 0.001 0.000 0.235 156 D C 1.131 177.383 176.300 -0.081 0.000 1.068 156 D CA -0.298 53.570 54.000 -0.220 0.000 0.832 156 D CB 1.888 42.649 40.800 -0.066 0.000 1.101 156 D HN 0.693 nan 8.370 nan 0.000 0.515 157 T N 0.289 114.816 114.554 -0.047 0.000 2.962 157 T HA -0.137 4.213 4.350 0.001 0.000 0.270 157 T C 1.386 176.102 174.700 0.026 0.000 1.088 157 T CA 1.042 63.104 62.100 -0.064 0.000 1.127 157 T CB -0.415 68.462 68.868 0.015 0.000 0.883 157 T HN 0.537 nan 8.240 nan 0.000 0.493 158 H N 0.702 119.721 119.070 -0.086 0.000 2.563 158 H HA 0.046 4.603 4.556 0.001 0.000 0.272 158 H C 0.666 175.951 175.328 -0.072 0.000 1.005 158 H CA 0.427 56.428 56.048 -0.079 0.000 1.171 158 H CB 0.189 29.915 29.762 -0.060 0.000 1.351 158 H HN 0.427 nan 8.280 nan 0.000 0.602 159 D N 0.122 120.540 120.400 0.030 0.000 2.398 159 D HA 0.083 4.723 4.640 0.001 0.000 0.210 159 D C 0.226 176.485 176.300 -0.068 0.000 1.094 159 D CA 0.165 54.160 54.000 -0.009 0.000 0.839 159 D CB 0.840 41.647 40.800 0.012 0.000 0.963 159 D HN 0.194 nan 8.370 nan 0.000 0.506 160 I N 1.146 121.632 120.570 -0.140 0.000 2.392 160 I HA 0.296 4.466 4.170 0.001 0.000 0.295 160 I C 0.947 176.959 176.117 -0.174 0.000 0.985 160 I CA -0.763 60.399 61.300 -0.231 0.000 1.221 160 I CB 0.290 37.944 38.000 -0.576 0.000 1.366 160 I HN -0.106 nan 8.210 nan 0.000 0.467 161 N N 0.000 118.625 118.700 -0.125 0.000 1.763 161 N HA 0.000 4.741 4.740 0.001 0.000 0.220 161 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 161 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667