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_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.384 176.300 0.140 0.000 1.140 1 M CA 0.000 55.477 55.300 0.295 0.000 0.988 1 M CB 0.000 32.785 32.600 0.307 0.000 1.302 2 R N 1.318 121.884 120.500 0.111 0.000 2.514 2 R HA 0.942 5.282 4.340 -0.000 0.000 0.301 2 R C -1.363 174.914 176.300 -0.038 0.000 0.962 2 R CA -0.965 55.056 56.100 -0.132 0.000 0.882 2 R CB 2.438 32.532 30.300 -0.344 0.000 1.143 2 R HN 0.923 nan 8.270 nan 0.000 0.452 3 V N 3.536 123.376 119.914 -0.124 0.000 2.760 3 V HA 0.383 4.503 4.120 -0.000 0.000 0.309 3 V C -1.066 175.060 176.094 0.054 0.000 1.077 3 V CA -0.709 61.605 62.300 0.023 0.000 0.910 3 V CB 2.409 34.271 31.823 0.065 0.000 1.008 3 V HN 0.454 nan 8.190 nan 0.000 0.424 4 V N 7.915 127.954 119.914 0.207 0.000 2.347 4 V HA 0.525 4.645 4.120 -0.000 0.000 0.280 4 V C -0.123 176.134 176.094 0.271 0.000 1.021 4 V CA -0.321 62.142 62.300 0.271 0.000 0.847 4 V CB 1.435 33.425 31.823 0.278 0.000 0.990 4 V HN 0.681 nan 8.190 nan 0.000 0.444 5 I N 5.172 125.844 120.570 0.170 0.000 2.354 5 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 5 I C -0.062 176.117 176.117 0.103 0.000 0.989 5 I CA -0.266 61.098 61.300 0.108 0.000 1.188 5 I CB 1.508 39.542 38.000 0.057 0.000 1.342 5 I HN 0.551 nan 8.210 nan 0.000 0.457 6 Q N 5.446 125.302 119.800 0.094 0.000 2.340 6 Q HA 0.451 4.791 4.340 -0.000 0.000 0.268 6 Q C -0.590 175.416 176.000 0.010 0.000 1.031 6 Q CA -0.907 54.941 55.803 0.075 0.000 0.804 6 Q CB 2.868 31.700 28.738 0.157 0.000 1.286 6 Q HN 0.458 nan 8.270 nan 0.000 0.448 7 R N 1.944 122.413 120.500 -0.052 0.000 2.347 7 R HA 0.323 4.663 4.340 -0.000 0.000 0.304 7 R C -0.558 175.738 176.300 -0.007 0.000 1.072 7 R CA -0.132 55.900 56.100 -0.114 0.000 0.980 7 R CB 0.408 30.512 30.300 -0.326 0.000 0.986 7 R HN 0.499 nan 8.270 nan 0.000 0.448 8 V N 1.596 121.550 119.914 0.066 0.000 2.914 8 V HA 0.458 4.578 4.120 -0.000 0.000 0.314 8 V C 0.079 176.202 176.094 0.048 0.000 1.084 8 V CA -0.900 61.431 62.300 0.051 0.000 0.963 8 V CB 2.353 34.194 31.823 0.030 0.000 1.025 8 V HN 0.704 nan 8.190 nan 0.000 0.432 9 K N 1.689 122.095 120.400 0.011 0.000 2.379 9 K HA 0.480 4.800 4.320 -0.000 0.000 0.194 9 K C 0.599 177.168 176.600 -0.051 0.000 1.031 9 K CA 1.024 57.293 56.287 -0.029 0.000 1.037 9 K CB 0.726 33.219 32.500 -0.012 0.000 0.824 9 K HN 1.258 nan 8.250 nan 0.000 0.516 10 G N -0.216 108.567 108.800 -0.029 0.000 2.411 10 G HA2 0.530 4.490 3.960 -0.000 0.000 0.295 10 G HA3 0.530 4.490 3.960 -0.000 0.000 0.295 10 G C -1.891 173.001 174.900 -0.014 0.000 1.542 10 G CA -0.277 44.805 45.100 -0.030 0.000 0.814 10 G HN 0.116 nan 8.290 nan 0.000 0.557 11 A N 0.315 123.124 122.820 -0.017 0.000 2.437 11 A HA 0.782 5.102 4.320 -0.000 0.000 0.293 11 A C -1.034 176.543 177.584 -0.012 0.000 1.038 11 A CA -0.480 51.550 52.037 -0.012 0.000 0.708 11 A CB 1.064 20.049 19.000 -0.025 0.000 1.251 11 A HN 0.909 nan 8.150 nan 0.000 0.409 12 I N 2.891 123.459 120.570 -0.003 0.000 2.382 12 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 12 I C -0.664 175.454 176.117 0.002 0.000 1.002 12 I CA -0.425 60.875 61.300 -0.001 0.000 1.135 12 I CB 1.641 39.643 38.000 0.004 0.000 1.288 12 I HN 0.635 nan 8.210 nan 0.000 0.448 13 L N 7.323 128.545 121.223 -0.001 0.000 2.287 13 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 13 L C -0.148 176.728 176.870 0.009 0.000 1.022 13 L CA 0.074 54.913 54.840 -0.002 0.000 0.814 13 L CB 1.122 43.176 42.059 -0.009 0.000 1.217 13 L HN 0.730 nan 8.230 nan 0.000 0.420 14 S N 4.082 119.791 115.700 0.015 0.000 2.599 14 S HA 0.858 5.328 4.470 -0.000 0.000 0.294 14 S C -0.510 174.121 174.600 0.053 0.000 1.094 14 S CA -0.646 57.575 58.200 0.035 0.000 0.931 14 S CB 1.945 65.172 63.200 0.045 0.000 1.093 14 S HN 0.595 nan 8.310 nan 0.000 0.488 15 V N -1.194 118.762 119.914 0.071 0.000 3.158 15 V HA 0.703 4.823 4.120 -0.000 0.000 0.315 15 V C -0.633 175.528 176.094 0.112 0.000 1.148 15 V CA -1.545 60.820 62.300 0.108 0.000 1.042 15 V CB 1.329 33.201 31.823 0.082 0.000 1.101 15 V HN 0.963 nan 8.190 nan 0.000 0.448 16 R N 1.123 121.698 120.500 0.125 0.000 2.308 16 R HA 0.455 4.795 4.340 -0.000 0.000 0.305 16 R C -0.217 176.110 176.300 0.046 0.000 1.053 16 R CA -0.624 55.519 56.100 0.071 0.000 0.957 16 R CB 1.257 31.578 30.300 0.036 0.000 1.022 16 R HN 0.696 nan 8.270 nan 0.000 0.461 26 E N 0.868 121.073 120.200 0.009 0.000 2.152 26 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 26 E C 0.200 176.814 176.600 0.023 0.000 0.983 26 E CA 0.462 56.867 56.400 0.009 0.000 0.818 26 E CB -0.011 29.686 29.700 -0.004 0.000 0.758 26 E HN 0.645 nan 8.360 nan 0.000 0.467 27 L N 2.246 123.488 121.223 0.032 0.000 2.349 27 L HA 0.161 4.501 4.340 -0.000 0.000 0.275 27 L C -0.220 176.673 176.870 0.039 0.000 1.115 27 L CA -0.045 54.825 54.840 0.049 0.000 0.820 27 L CB 0.917 43.013 42.059 0.061 0.000 1.135 27 L HN 0.133 nan 8.230 nan 0.000 0.445 28 E N 3.526 123.751 120.200 0.042 0.000 2.224 28 E HA 0.489 4.839 4.350 -0.000 0.000 0.265 28 E C -0.918 175.702 176.600 0.033 0.000 0.878 28 E CA -0.811 55.608 56.400 0.032 0.000 0.759 28 E CB 1.725 31.442 29.700 0.028 0.000 1.164 28 E HN 0.376 nan 8.360 nan 0.000 0.414 29 I N 4.139 124.725 120.570 0.026 0.000 2.683 29 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 29 I C 0.993 177.122 176.117 0.020 0.000 1.175 29 I CA 0.352 61.665 61.300 0.022 0.000 1.429 29 I CB 0.242 38.252 38.000 0.015 0.000 1.371 29 I HN 0.722 nan 8.210 nan 0.000 0.569 30 I N 1.041 121.624 120.570 0.021 0.000 4.403 30 I HA 0.370 4.540 4.170 -0.000 0.000 0.331 30 I C 0.482 176.609 176.117 0.016 0.000 1.327 30 I CA 0.013 61.326 61.300 0.021 0.000 1.175 30 I CB 0.752 38.770 38.000 0.029 0.000 1.165 30 I HN 0.440 nan 8.210 nan 0.000 0.413 31 S N 1.250 116.956 115.700 0.011 0.000 2.543 31 S HA 0.544 5.014 4.470 -0.000 0.000 0.273 31 S C -1.569 173.029 174.600 -0.004 0.000 1.152 31 S CA -0.464 57.738 58.200 0.004 0.000 0.910 31 S CB 1.287 64.492 63.200 0.008 0.000 1.105 31 S HN 0.538 nan 8.310 nan 0.000 0.465 32 E N 3.502 123.696 120.200 -0.010 0.000 2.390 32 E HA 0.699 5.049 4.350 -0.000 0.000 0.280 32 E C -1.111 175.476 176.600 -0.022 0.000 0.992 32 E CA -1.088 55.303 56.400 -0.015 0.000 0.790 32 E CB 1.481 31.175 29.700 -0.010 0.000 1.248 32 E HN 0.631 nan 8.360 nan 0.000 0.447 33 I N -1.610 118.944 120.570 -0.027 0.000 2.934 33 I HA 0.577 4.747 4.170 -0.000 0.000 0.306 33 I C -0.399 175.693 176.117 -0.041 0.000 1.110 33 I CA -1.163 60.117 61.300 -0.032 0.000 1.019 33 I CB 2.308 40.288 38.000 -0.033 0.000 1.227 33 I HN 0.450 nan 8.210 nan 0.000 0.434 34 K N 1.584 121.950 120.400 -0.058 0.000 2.879 34 K HA 0.337 4.657 4.320 -0.000 0.000 0.287 34 K C -0.000 176.509 176.600 -0.152 0.000 0.988 34 K CA -0.734 55.500 56.287 -0.090 0.000 1.528 34 K CB -0.050 32.397 32.500 -0.089 0.000 2.046 34 K HN 0.571 nan 8.250 nan 0.000 0.785 35 N N 0.806 119.320 118.700 -0.311 0.000 2.407 35 N HA 0.084 4.824 4.740 -0.000 0.000 0.250 35 N C 0.252 175.483 175.510 -0.464 0.000 1.236 35 N CA 0.986 53.702 53.050 -0.557 0.000 0.879 35 N CB 0.994 38.708 38.487 -1.289 0.000 1.088 35 N HN 0.732 nan 8.380 nan 0.000 0.450 36 G N 0.621 109.382 108.800 -0.065 0.000 2.439 36 G HA2 0.141 4.101 3.960 -0.000 0.000 0.186 36 G HA3 0.141 4.101 3.960 -0.000 0.000 0.186 36 G C -1.779 173.347 174.900 0.378 0.000 1.260 36 G CA -0.754 44.509 45.100 0.272 0.000 1.020 36 G HN 0.390 nan 8.290 nan 0.000 0.470 37 L N 0.604 121.963 121.223 0.226 0.000 2.408 37 L HA 0.705 5.045 4.340 -0.000 0.000 0.268 37 L C -0.589 176.270 176.870 -0.019 0.000 0.986 37 L CA -0.773 54.136 54.840 0.116 0.000 0.820 37 L CB 2.371 44.509 42.059 0.132 0.000 1.303 37 L HN 0.627 nan 8.230 nan 0.000 0.411 38 I N 1.874 122.395 120.570 -0.082 0.000 2.336 38 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 38 I C -0.868 175.051 176.117 -0.330 0.000 0.991 38 I CA -0.082 61.061 61.300 -0.263 0.000 1.227 38 I CB 0.857 38.654 38.000 -0.338 0.000 1.366 38 I HN 0.638 nan 8.210 nan 0.000 0.466 39 C N 7.560 126.632 119.300 -0.380 0.000 2.316 39 C HA 0.431 4.891 4.460 -0.000 0.000 0.324 39 C C -0.436 174.396 174.990 -0.263 0.000 1.226 39 C CA -0.712 58.178 59.018 -0.213 0.000 1.450 39 C CB -0.399 27.296 27.740 -0.075 0.000 2.123 39 C HN 0.530 nan 8.230 nan 0.000 0.454 40 F N 3.563 123.548 119.950 0.058 0.000 2.404 40 F HA 0.387 4.914 4.527 -0.000 0.000 0.359 40 F C 0.453 176.307 175.800 0.090 0.000 1.134 40 F CA -0.270 57.763 58.000 0.056 0.000 1.160 40 F CB 0.389 39.400 39.000 0.018 0.000 1.186 40 F HN 0.380 nan 8.300 nan 0.000 0.526 41 L N 3.755 125.140 121.223 0.270 0.000 2.276 41 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 41 L C 0.206 177.265 176.870 0.316 0.000 1.024 41 L CA -0.383 54.629 54.840 0.288 0.000 0.826 41 L CB 0.902 43.173 42.059 0.354 0.000 1.211 41 L HN 0.707 nan 8.230 nan 0.000 0.422 42 G N 5.984 114.959 108.800 0.291 0.000 2.319 42 G HA2 0.531 4.491 3.960 -0.000 0.000 0.308 42 G HA3 0.531 4.491 3.960 -0.000 0.000 0.308 42 G C -0.608 174.703 174.900 0.685 0.000 1.117 42 G CA -0.450 44.899 45.100 0.416 0.000 0.903 42 G HN 0.577 nan 8.290 nan 0.000 0.436 43 I N 2.921 123.887 120.570 0.661 0.000 2.312 43 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 43 I C 0.583 176.811 176.117 0.184 0.000 1.008 43 I CA -0.804 60.800 61.300 0.507 0.000 1.226 43 I CB 1.102 39.407 38.000 0.508 0.000 1.371 43 I HN 0.484 nan 8.210 nan 0.000 0.468 44 H N 6.439 125.436 119.070 -0.122 0.000 2.547 44 H HA 0.137 4.693 4.556 -0.000 0.000 0.362 44 H C 0.861 175.997 175.328 -0.321 0.000 1.181 44 H CA 0.046 55.722 56.048 -0.620 0.000 1.376 44 H CB 1.438 30.918 29.762 -0.469 0.000 1.488 44 H HN 0.641 nan 8.280 nan 0.000 0.583 45 K N 2.106 121.923 120.400 -0.972 0.000 2.059 45 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 45 K C 0.388 176.863 176.600 -0.207 0.000 1.050 45 K CA 1.809 57.779 56.287 -0.528 0.000 0.927 45 K CB 0.105 32.266 32.500 -0.564 0.000 0.714 45 K HN 0.566 nan 8.250 nan 0.000 0.447 46 N N 1.597 120.341 118.700 0.073 0.000 2.279 46 N HA 0.028 4.768 4.740 -0.000 0.000 0.226 46 N C -0.957 174.659 175.510 0.177 0.000 1.126 46 N CA 0.068 53.219 53.050 0.169 0.000 0.846 46 N CB 0.330 38.950 38.487 0.222 0.000 1.050 46 N HN 0.129 nan 8.380 nan 0.000 0.502 47 D N 1.380 121.849 120.400 0.114 0.000 2.417 47 D HA 0.021 4.661 4.640 -0.000 0.000 0.250 47 D C 0.934 177.204 176.300 -0.051 0.000 1.166 47 D CA 0.513 54.548 54.000 0.059 0.000 0.881 47 D CB 0.990 41.763 40.800 -0.047 0.000 1.164 47 D HN 0.258 nan 8.370 nan 0.000 0.467 48 T N -0.646 113.994 114.554 0.144 0.000 2.910 48 T HA 0.145 4.495 4.350 -0.000 0.000 0.279 48 T C 1.211 176.217 174.700 0.510 0.000 0.989 48 T CA -0.938 61.311 62.100 0.249 0.000 0.968 48 T CB 0.972 69.948 68.868 0.180 0.000 1.135 48 T HN 0.563 nan 8.240 nan 0.000 0.562 49 W N 0.485 121.967 121.300 0.303 0.000 2.519 49 W HA -0.041 4.619 4.660 0.000 0.000 0.266 49 W C 1.133 177.742 176.519 0.151 0.000 1.253 49 W CA 0.893 58.389 57.345 0.252 0.000 1.274 49 W CB 0.037 29.585 29.460 0.146 0.000 1.114 49 W HN 0.782 nan 8.180 nan 0.000 0.596 50 E N 0.460 120.712 120.200 0.088 0.000 2.152 50 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 50 E C 1.691 178.273 176.600 -0.030 0.000 0.983 50 E CA 1.482 57.864 56.400 -0.029 0.000 0.818 50 E CB -0.521 29.203 29.700 0.041 0.000 0.758 50 E HN 0.239 nan 8.360 nan 0.000 0.467 51 D N 0.224 120.664 120.400 0.066 0.000 2.117 51 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 51 D C 1.857 178.195 176.300 0.063 0.000 0.982 51 D CA 1.370 55.440 54.000 0.116 0.000 0.828 51 D CB -0.030 40.909 40.800 0.231 0.000 0.967 51 D HN 0.205 nan 8.370 nan 0.000 0.464 52 A N 1.090 123.892 122.820 -0.030 0.000 1.902 52 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 52 A C 2.163 179.416 177.584 -0.551 0.000 1.181 52 A CA 0.887 52.735 52.037 -0.314 0.000 0.623 52 A CB -0.581 18.032 19.000 -0.645 0.000 0.818 52 A HN 0.110 nan 8.150 nan 0.000 0.443 53 L N -1.891 118.919 121.223 -0.688 0.000 2.083 53 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 53 L C 2.291 178.994 176.870 -0.278 0.000 1.083 53 L CA 1.801 56.302 54.840 -0.564 0.000 0.752 53 L CB -1.163 40.593 42.059 -0.505 0.000 0.899 53 L HN 0.604 nan 8.230 nan 0.000 0.433 54 Y N -0.797 119.355 120.300 -0.247 0.000 2.200 54 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 54 Y C 2.425 178.243 175.900 -0.137 0.000 1.137 54 Y CA 1.294 59.304 58.100 -0.151 0.000 1.163 54 Y CB 0.110 38.515 38.460 -0.091 0.000 0.988 54 Y HN 0.043 nan 8.280 nan 0.000 0.518 55 I N 0.393 120.961 120.570 -0.003 0.000 2.163 55 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 55 I C 2.403 178.433 176.117 -0.146 0.000 1.085 55 I CA 1.634 62.915 61.300 -0.032 0.000 1.347 55 I CB -1.315 36.712 38.000 0.045 0.000 1.044 55 I HN 0.320 nan 8.210 nan 0.000 0.408 56 I N 0.327 120.676 120.570 -0.367 0.000 2.208 56 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 56 I C 2.833 178.752 176.117 -0.330 0.000 1.097 56 I CA 1.366 62.268 61.300 -0.663 0.000 1.363 56 I CB -0.405 37.020 38.000 -0.959 0.000 1.051 56 I HN 0.201 nan 8.210 nan 0.000 0.413 57 R N 1.116 121.433 120.500 -0.306 0.000 2.083 57 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 57 R C 2.306 178.474 176.300 -0.219 0.000 1.137 57 R CA 1.473 57.422 56.100 -0.252 0.000 0.951 57 R CB -0.006 30.115 30.300 -0.298 0.000 0.851 57 R HN 0.114 nan 8.270 nan 0.000 0.434 58 K N 0.179 120.407 120.400 -0.286 0.000 2.062 58 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 58 K C 2.234 178.800 176.600 -0.058 0.000 1.051 58 K CA 1.295 57.452 56.287 -0.217 0.000 0.941 58 K CB -0.600 31.723 32.500 -0.295 0.000 0.719 58 K HN 0.307 nan 8.250 nan 0.000 0.440 59 C N 1.126 120.441 119.300 0.024 0.000 2.413 59 C HA -0.081 4.379 4.460 -0.000 0.000 0.276 59 C C 2.767 177.842 174.990 0.141 0.000 1.248 59 C CA 0.660 59.761 59.018 0.138 0.000 1.742 59 C CB -0.948 26.985 27.740 0.321 0.000 2.017 59 C HN 0.366 nan 8.230 nan 0.000 0.481 60 L N 0.530 121.826 121.223 0.121 0.000 2.313 60 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 60 L C 1.869 178.726 176.870 -0.023 0.000 1.119 60 L CA 1.079 55.944 54.840 0.043 0.000 0.809 60 L CB -0.440 41.633 42.059 0.023 0.000 0.933 60 L HN 0.476 nan 8.230 nan 0.000 0.449 61 N N -0.770 117.917 118.700 -0.021 0.000 2.227 61 N HA 0.187 4.927 4.740 -0.000 0.000 0.196 61 N C 0.443 175.957 175.510 0.007 0.000 1.142 61 N CA -0.040 52.993 53.050 -0.029 0.000 0.887 61 N CB 0.938 39.386 38.487 -0.065 0.000 1.022 61 N HN 0.174 nan 8.380 nan 0.000 0.500 62 L N 2.118 123.354 121.223 0.022 0.000 2.513 62 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 62 L C 0.470 177.412 176.870 0.121 0.000 1.187 62 L CA 0.308 55.172 54.840 0.041 0.000 0.895 62 L CB 0.383 42.453 42.059 0.019 0.000 1.147 62 L HN -0.187 nan 8.230 nan 0.000 0.483 63 R N 5.158 125.738 120.500 0.133 0.000 2.593 63 R HA 0.229 4.569 4.340 -0.000 0.000 0.282 63 R C 0.405 176.891 176.300 0.311 0.000 1.300 63 R CA -0.111 56.120 56.100 0.218 0.000 1.221 63 R CB 0.317 30.722 30.300 0.175 0.000 1.157 63 R HN 0.625 nan 8.270 nan 0.000 0.555 64 L N 0.706 122.092 121.223 0.271 0.000 2.693 64 L HA 0.288 4.628 4.340 -0.000 0.000 0.235 64 L C 0.225 176.993 176.870 -0.169 0.000 1.127 64 L CA -0.162 54.761 54.840 0.138 0.000 0.914 64 L CB 0.252 42.176 42.059 -0.225 0.000 1.193 64 L HN 0.416 nan 8.230 nan 0.000 0.502 65 W N 1.079 122.422 121.300 0.072 0.000 2.551 65 W HA 0.330 4.990 4.660 -0.000 0.000 0.330 65 W C -0.269 176.190 176.519 -0.100 0.000 1.063 65 W CA -0.857 56.470 57.345 -0.031 0.000 1.222 65 W CB 1.294 30.774 29.460 0.034 0.000 1.349 65 W HN -0.069 nan 8.180 nan 0.000 0.536 66 N N 2.467 121.185 118.700 0.030 0.000 2.530 66 N HA -0.030 4.710 4.740 -0.000 0.000 0.273 66 N C -0.070 175.464 175.510 0.040 0.000 1.173 66 N CA 0.084 53.109 53.050 -0.042 0.000 0.967 66 N CB 0.476 38.886 38.487 -0.128 0.000 1.109 66 N HN 0.217 nan 8.380 nan 0.000 0.453 67 N N 2.209 120.920 118.700 0.019 0.000 3.105 67 N HA 0.060 4.800 4.740 -0.000 0.000 0.256 67 N C 0.133 175.643 175.510 -0.001 0.000 1.174 67 N CA -0.001 53.056 53.050 0.012 0.000 1.030 67 N CB -0.294 38.199 38.487 0.011 0.000 1.305 67 N HN 0.464 nan 8.380 nan 0.000 0.509 68 D N 1.530 121.927 120.400 -0.004 0.000 4.372 68 D HA -0.365 4.275 4.640 -0.000 0.000 0.169 68 D C 0.863 177.154 176.300 -0.016 0.000 0.680 68 D CA 2.454 56.449 54.000 -0.008 0.000 1.152 68 D CB -1.113 39.684 40.800 -0.005 0.000 0.585 68 D HN 0.715 nan 8.370 nan 0.000 0.493 69 N N 0.743 119.437 118.700 -0.009 0.000 2.354 69 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 69 N C 0.282 175.789 175.510 -0.006 0.000 1.021 69 N CA 0.682 53.728 53.050 -0.008 0.000 0.887 69 N CB 0.093 38.580 38.487 -0.001 0.000 0.974 69 N HN 0.104 nan 8.380 nan 0.000 0.437 70 K N 1.919 122.319 120.400 -0.001 0.000 2.312 70 K HA 0.089 4.409 4.320 -0.000 0.000 0.287 70 K C -0.164 176.430 176.600 -0.009 0.000 1.062 70 K CA -0.073 56.221 56.287 0.011 0.000 0.934 70 K CB 1.231 33.745 32.500 0.023 0.000 1.027 70 K HN 0.330 nan 8.250 nan 0.000 0.478 71 T N -1.279 113.272 114.554 -0.005 0.000 2.922 71 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 71 T C -0.026 174.701 174.700 0.044 0.000 1.005 71 T CA -0.765 61.273 62.100 -0.102 0.000 1.061 71 T CB 0.212 69.014 68.868 -0.110 0.000 1.007 71 T HN 0.704 nan 8.240 nan 0.000 0.502 72 W N 0.732 122.050 121.300 0.031 0.000 6.486 72 W HA -0.164 4.496 4.660 -0.000 0.000 0.411 72 W C 0.452 176.998 176.519 0.045 0.000 1.595 72 W CA 0.658 58.019 57.345 0.027 0.000 1.075 72 W CB -1.853 27.610 29.460 0.004 0.000 2.798 72 W HN 0.941 nan 8.180 nan 0.000 1.534 73 D N -0.006 120.507 120.400 0.189 0.000 2.525 73 D HA 0.041 4.681 4.640 -0.000 0.000 0.248 73 D C 0.914 177.293 176.300 0.132 0.000 1.000 73 D CA 1.015 55.096 54.000 0.136 0.000 0.923 73 D CB 0.387 41.234 40.800 0.079 0.000 1.101 73 D HN -0.160 nan 8.370 nan 0.000 0.493 74 K N 1.143 121.650 120.400 0.178 0.000 2.259 74 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 74 K C -0.454 176.318 176.600 0.286 0.000 0.936 74 K CA -0.711 55.664 56.287 0.146 0.000 0.810 74 K CB 1.859 34.387 32.500 0.046 0.000 1.143 74 K HN 0.170 nan 8.250 nan 0.000 0.427 75 N N -1.023 117.777 118.700 0.166 0.000 2.476 75 N HA 0.093 4.833 4.740 -0.000 0.000 0.287 75 N C 1.145 176.699 175.510 0.074 0.000 1.262 75 N CA -0.620 52.568 53.050 0.230 0.000 0.980 75 N CB -0.042 38.500 38.487 0.092 0.000 1.163 75 N HN 0.168 nan 8.380 nan 0.000 0.592 76 V N -1.845 118.145 119.914 0.126 0.000 2.295 76 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 76 V C 1.902 177.826 176.094 -0.282 0.000 1.049 76 V CA 1.572 63.817 62.300 -0.092 0.000 1.024 76 V CB -1.126 30.757 31.823 0.101 0.000 0.648 76 V HN 0.608 nan 8.190 nan 0.000 0.447 77 K N 0.373 120.531 120.400 -0.404 0.000 2.097 77 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 77 K C 1.969 178.421 176.600 -0.247 0.000 1.049 77 K CA 1.711 57.692 56.287 -0.510 0.000 0.933 77 K CB -0.446 31.711 32.500 -0.572 0.000 0.717 77 K HN 0.469 nan 8.250 nan 0.000 0.442 78 D N 0.975 121.239 120.400 -0.228 0.000 2.149 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 78 D C 1.541 177.668 176.300 -0.288 0.000 0.990 78 D CA 1.141 55.022 54.000 -0.198 0.000 0.839 78 D CB 0.033 40.743 40.800 -0.149 0.000 0.948 78 D HN 0.184 nan 8.370 nan 0.000 0.460 79 L N -0.224 120.704 121.223 -0.492 0.000 2.667 79 L HA 0.184 4.524 4.340 -0.000 0.000 0.232 79 L C 0.582 177.038 176.870 -0.690 0.000 1.138 79 L CA -0.105 54.261 54.840 -0.790 0.000 0.921 79 L CB -0.234 40.919 42.059 -1.510 0.000 1.180 79 L HN 0.032 nan 8.230 nan 0.000 0.487 80 N N -0.439 118.075 118.700 -0.309 0.000 2.741 80 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 80 N C -0.411 175.166 175.510 0.112 0.000 1.115 80 N CA 0.107 53.143 53.050 -0.024 0.000 0.724 80 N CB -0.354 38.112 38.487 -0.034 0.000 1.090 80 N HN 0.193 nan 8.380 nan 0.000 0.558 81 Y N 1.084 121.359 120.300 -0.042 0.000 2.289 81 Y HA 0.376 4.926 4.550 -0.000 0.000 0.332 81 Y C 1.163 177.118 175.900 0.092 0.000 1.324 81 Y CA -0.342 57.718 58.100 -0.066 0.000 1.478 81 Y CB 0.460 38.755 38.460 -0.276 0.000 1.378 81 Y HN 0.024 nan 8.280 nan 0.000 0.558 82 E N 0.244 120.577 120.200 0.222 0.000 2.232 82 E HA 0.593 4.943 4.350 -0.000 0.000 0.264 82 E C -1.556 175.116 176.600 0.120 0.000 0.973 82 E CA -0.852 55.632 56.400 0.140 0.000 0.849 82 E CB 1.632 31.354 29.700 0.037 0.000 1.198 82 E HN 0.221 nan 8.360 nan 0.000 0.407 83 L N 1.810 123.062 121.223 0.049 0.000 2.385 83 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 83 L C -1.337 175.457 176.870 -0.126 0.000 0.990 83 L CA -0.604 54.206 54.840 -0.050 0.000 0.821 83 L CB 1.531 43.503 42.059 -0.145 0.000 1.279 83 L HN 0.339 nan 8.230 nan 0.000 0.412 84 L N 5.152 126.292 121.223 -0.139 0.000 2.294 84 L HA 0.602 4.942 4.340 -0.000 0.000 0.283 84 L C -0.972 175.781 176.870 -0.195 0.000 1.015 84 L CA -0.172 54.580 54.840 -0.146 0.000 0.831 84 L CB 0.805 42.791 42.059 -0.122 0.000 1.217 84 L HN 0.304 nan 8.230 nan 0.000 0.420 85 I N 6.799 127.280 120.570 -0.148 0.000 2.307 85 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 85 I C -0.325 175.858 176.117 0.111 0.000 1.021 85 I CA -0.550 60.705 61.300 -0.074 0.000 1.224 85 I CB 1.248 39.179 38.000 -0.116 0.000 1.376 85 I HN 0.227 nan 8.210 nan 0.000 0.470 86 V N 4.781 124.717 119.914 0.036 0.000 2.448 86 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 86 V C 0.541 176.723 176.094 0.146 0.000 1.025 86 V CA -0.673 61.666 62.300 0.064 0.000 0.859 86 V CB 1.907 33.703 31.823 -0.045 0.000 0.988 86 V HN 0.833 nan 8.190 nan 0.000 0.431 87 S N 4.055 119.789 115.700 0.057 0.000 2.531 87 S HA 0.264 4.734 4.470 -0.000 0.000 0.279 87 S C -0.250 174.369 174.600 0.032 0.000 1.305 87 S CA -0.271 57.964 58.200 0.058 0.000 1.058 87 S CB 0.217 63.317 63.200 -0.167 0.000 0.899 87 S HN 0.700 nan 8.310 nan 0.000 0.493 88 Q N 4.472 124.346 119.800 0.123 0.000 2.891 88 Q HA 0.158 4.498 4.340 -0.000 0.000 0.242 88 Q C 0.189 176.219 176.000 0.050 0.000 0.959 88 Q CA -0.308 55.509 55.803 0.023 0.000 0.707 88 Q CB 0.845 29.620 28.738 0.062 0.000 1.283 88 Q HN 0.922 nan 8.270 nan 0.000 0.480 89 F N 0.355 120.330 119.950 0.043 0.000 2.333 89 F HA -0.111 4.416 4.527 0.000 0.000 0.300 89 F C 1.773 177.691 175.800 0.196 0.000 1.083 89 F CA 1.370 59.455 58.000 0.142 0.000 1.395 89 F CB -0.602 38.396 39.000 -0.003 0.000 1.056 89 F HN 0.292 nan 8.300 nan 0.000 0.529 90 T N -1.114 112.993 114.554 -0.745 0.000 2.977 90 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 90 T C 1.756 176.454 174.700 -0.004 0.000 1.105 90 T CA 1.200 63.073 62.100 -0.379 0.000 1.116 90 T CB -0.956 67.587 68.868 -0.543 0.000 0.878 90 T HN 0.525 nan 8.240 nan 0.000 0.509 91 L N -0.916 120.274 121.223 -0.055 0.000 2.275 91 L HA 0.136 4.476 4.340 -0.000 0.000 0.215 91 L C 1.342 178.070 176.870 -0.237 0.000 1.119 91 L CA 0.950 55.706 54.840 -0.141 0.000 0.790 91 L CB -0.427 41.517 42.059 -0.192 0.000 0.919 91 L HN 0.258 nan 8.230 nan 0.000 0.443 92 F N -0.198 119.871 119.950 0.198 0.000 2.645 92 F HA 0.233 4.760 4.527 0.000 0.000 0.300 92 F C 1.615 177.521 175.800 0.176 0.000 1.115 92 F CA -0.621 57.503 58.000 0.206 0.000 1.355 92 F CB -0.379 38.766 39.000 0.241 0.000 1.026 92 F HN -0.129 nan 8.300 nan 0.000 0.536 93 G N 1.146 110.097 108.800 0.250 0.000 2.367 93 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.282 93 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.282 93 G C -0.102 174.705 174.900 -0.154 0.000 1.140 93 G CA -0.329 44.696 45.100 -0.125 0.000 1.088 93 G HN 0.176 nan 8.290 nan 0.000 0.431 94 N N 1.483 120.060 118.700 -0.204 0.000 2.420 94 N HA 0.130 4.870 4.740 -0.000 0.000 0.262 94 N C 1.324 176.750 175.510 -0.140 0.000 1.144 94 N CA 0.210 53.196 53.050 -0.108 0.000 0.952 94 N CB 0.907 39.363 38.487 -0.052 0.000 1.081 94 N HN 0.371 nan 8.380 nan 0.000 0.480 95 T N 0.019 114.518 114.554 -0.091 0.000 3.174 95 T HA 0.246 4.596 4.350 -0.000 0.000 0.269 95 T C 1.008 175.676 174.700 -0.053 0.000 1.017 95 T CA -0.120 61.930 62.100 -0.083 0.000 0.899 95 T CB -0.047 68.775 68.868 -0.077 0.000 1.077 95 T HN 0.371 nan 8.240 nan 0.000 0.552 96 K N 0.905 121.282 120.400 -0.039 0.000 2.076 96 K HA 0.142 4.462 4.320 -0.000 0.000 0.204 96 K C 2.156 178.744 176.600 -0.019 0.000 1.051 96 K CA 0.741 57.015 56.287 -0.022 0.000 0.949 96 K CB 0.014 32.509 32.500 -0.008 0.000 0.726 96 K HN 0.112 nan 8.250 nan 0.000 0.443 97 K N 0.153 120.542 120.400 -0.019 0.000 2.007 97 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 97 K C 0.960 177.551 176.600 -0.015 0.000 1.047 97 K CA 1.430 57.710 56.287 -0.011 0.000 0.937 97 K CB -0.082 32.415 32.500 -0.004 0.000 0.718 97 K HN 0.230 nan 8.250 nan 0.000 0.438 98 G N -1.747 107.038 108.800 -0.024 0.000 3.003 98 G HA2 0.145 4.105 3.960 -0.000 0.000 0.243 98 G HA3 0.145 4.105 3.960 -0.000 0.000 0.243 98 G C -0.575 174.307 174.900 -0.031 0.000 1.176 98 G CA -0.438 44.648 45.100 -0.022 0.000 0.812 98 G HN 0.106 nan 8.290 nan 0.000 0.584 99 N N -0.140 118.544 118.700 -0.026 0.000 2.203 99 N HA 0.125 4.865 4.740 -0.000 0.000 0.207 99 N C -0.122 175.372 175.510 -0.027 0.000 1.130 99 N CA 0.075 53.108 53.050 -0.027 0.000 0.861 99 N CB 1.250 39.726 38.487 -0.018 0.000 1.005 99 N HN 0.305 nan 8.380 nan 0.000 0.507 100 K N 2.169 122.550 120.400 -0.032 0.000 2.281 100 K HA 0.341 4.661 4.320 -0.000 0.000 0.272 100 K C -2.616 173.926 176.600 -0.096 0.000 1.048 100 K CA -1.586 54.681 56.287 -0.032 0.000 0.898 100 K CB 1.127 33.621 32.500 -0.009 0.000 1.128 100 K HN -0.163 nan 8.250 nan 0.000 0.460 101 P HA 0.094 nan 4.420 nan 0.000 0.276 101 P C -1.389 175.514 177.300 -0.661 0.000 1.230 101 P CA -0.418 62.445 63.100 -0.395 0.000 0.776 101 P CB 0.799 32.242 31.700 -0.430 0.000 0.888 102 D N 0.443 120.456 120.400 -0.645 0.000 2.198 102 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 102 D C -0.991 174.818 176.300 -0.818 0.000 1.010 102 D CA -0.655 52.947 54.000 -0.663 0.000 0.880 102 D CB 0.644 41.208 40.800 -0.394 0.000 1.209 102 D HN 0.176 nan 8.370 nan 0.000 0.451 103 F N -0.006 119.792 119.950 -0.253 0.000 2.879 103 F HA 0.285 4.812 4.527 -0.000 0.000 0.354 103 F C 0.629 176.381 175.800 -0.080 0.000 1.291 103 F CA -0.607 57.379 58.000 -0.024 0.000 1.238 103 F CB 0.044 39.161 39.000 0.195 0.000 1.005 103 F HN 0.490 nan 8.300 nan 0.000 0.508 104 H N -0.810 118.344 119.070 0.141 0.000 2.555 104 H HA 0.029 4.585 4.556 0.000 0.000 0.269 104 H C 1.815 177.139 175.328 -0.008 0.000 0.988 104 H CA 0.530 56.612 56.048 0.058 0.000 1.178 104 H CB 0.506 30.286 29.762 0.029 0.000 1.373 104 H HN 0.306 nan 8.280 nan 0.000 0.588 105 L N -0.011 121.265 121.223 0.088 0.000 2.513 105 L HA 0.336 4.676 4.340 -0.000 0.000 0.222 105 L C 0.996 177.563 176.870 -0.506 0.000 1.096 105 L CA 0.097 54.860 54.840 -0.128 0.000 0.857 105 L CB 0.090 42.212 42.059 0.105 0.000 1.026 105 L HN 0.123 nan 8.230 nan 0.000 0.469 106 A N 0.084 122.786 122.820 -0.197 0.000 2.371 106 A HA 0.230 4.550 4.320 -0.000 0.000 0.257 106 A C 0.314 177.783 177.584 -0.191 0.000 1.089 106 A CA -0.284 51.630 52.037 -0.204 0.000 0.794 106 A CB 0.094 19.245 19.000 0.252 0.000 1.029 106 A HN 0.176 nan 8.150 nan 0.000 0.488 107 K N 0.961 121.263 120.400 -0.162 0.000 2.355 107 K HA 0.035 4.355 4.320 -0.000 0.000 0.270 107 K C 0.459 177.047 176.600 -0.020 0.000 1.003 107 K CA -0.197 56.029 56.287 -0.102 0.000 0.957 107 K CB 0.418 32.878 32.500 -0.066 0.000 0.939 107 K HN 0.801 nan 8.250 nan 0.000 0.482 108 E N 5.110 125.294 120.200 -0.027 0.000 2.415 108 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 108 E C -1.831 174.794 176.600 0.043 0.000 0.995 108 E CA -1.467 54.928 56.400 -0.009 0.000 0.915 108 E CB 0.840 30.532 29.700 -0.013 0.000 0.951 108 E HN 0.396 nan 8.360 nan 0.000 0.449 109 P HA -0.240 nan 4.420 nan 0.000 0.221 109 P C 0.588 177.992 177.300 0.174 0.000 1.160 109 P CA 1.961 65.144 63.100 0.138 0.000 0.933 109 P CB 0.117 31.847 31.700 0.050 0.000 0.793 110 N N -1.351 117.398 118.700 0.081 0.000 2.188 110 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 110 N C 1.759 177.284 175.510 0.025 0.000 1.018 110 N CA 0.981 54.058 53.050 0.045 0.000 0.858 110 N CB -0.453 38.051 38.487 0.028 0.000 0.989 110 N HN 0.335 nan 8.380 nan 0.000 0.426 111 E N -0.321 119.903 120.200 0.039 0.000 2.230 111 E HA 0.097 4.447 4.350 -0.000 0.000 0.192 111 E C 1.705 178.361 176.600 0.094 0.000 0.987 111 E CA 0.388 56.815 56.400 0.045 0.000 0.841 111 E CB 0.074 29.787 29.700 0.021 0.000 0.783 111 E HN 0.360 nan 8.360 nan 0.000 0.481 112 A N 0.986 123.880 122.820 0.123 0.000 1.930 112 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 112 A C 2.064 179.688 177.584 0.068 0.000 1.175 112 A CA 0.937 53.119 52.037 0.243 0.000 0.627 112 A CB -0.481 18.756 19.000 0.394 0.000 0.815 112 A HN 0.338 nan 8.150 nan 0.000 0.443 113 L N -0.050 120.982 121.223 -0.319 0.000 2.017 113 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 113 L C 2.142 178.873 176.870 -0.231 0.000 1.073 113 L CA 1.679 56.022 54.840 -0.828 0.000 0.745 113 L CB -0.466 41.185 42.059 -0.680 0.000 0.894 113 L HN 0.337 nan 8.230 nan 0.000 0.432 114 I N -0.781 119.754 120.570 -0.058 0.000 2.151 114 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 114 I C 2.554 178.744 176.117 0.121 0.000 1.080 114 I CA 1.908 63.226 61.300 0.030 0.000 1.339 114 I CB -1.018 37.012 38.000 0.049 0.000 1.039 114 I HN 0.347 nan 8.210 nan 0.000 0.409 115 F N 0.407 120.390 119.950 0.055 0.000 2.171 115 F HA -0.311 4.216 4.527 -0.000 0.000 0.300 115 F C 2.730 178.659 175.800 0.215 0.000 1.090 115 F CA 1.451 59.541 58.000 0.150 0.000 1.293 115 F CB -0.403 38.708 39.000 0.184 0.000 1.013 115 F HN 0.049 nan 8.300 nan 0.000 0.486 116 Y N 1.133 121.510 120.300 0.128 0.000 2.181 116 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 116 Y C 2.173 178.097 175.900 0.040 0.000 1.146 116 Y CA 2.015 60.172 58.100 0.095 0.000 1.164 116 Y CB -0.626 37.890 38.460 0.094 0.000 0.982 116 Y HN -0.019 nan 8.280 nan 0.000 0.515 117 N N 0.604 119.295 118.700 -0.016 0.000 2.188 117 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 117 N C 1.627 177.079 175.510 -0.096 0.000 1.018 117 N CA 1.408 54.407 53.050 -0.085 0.000 0.858 117 N CB -0.282 38.202 38.487 -0.005 0.000 0.989 117 N HN 0.432 nan 8.380 nan 0.000 0.426 118 K N 0.676 121.027 120.400 -0.082 0.000 2.063 118 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 118 K C 2.040 178.685 176.600 0.075 0.000 1.048 118 K CA 0.840 57.070 56.287 -0.095 0.000 0.928 118 K CB -0.192 32.169 32.500 -0.232 0.000 0.713 118 K HN 0.184 nan 8.250 nan 0.000 0.442 119 I N 1.153 121.733 120.570 0.018 0.000 2.226 119 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 119 I C 2.105 178.256 176.117 0.056 0.000 1.100 119 I CA 0.847 62.140 61.300 -0.011 0.000 1.374 119 I CB -0.249 37.684 38.000 -0.112 0.000 1.057 119 I HN 0.101 nan 8.210 nan 0.000 0.413 120 I N 0.465 121.001 120.570 -0.057 0.000 2.252 120 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 120 I C 2.163 178.325 176.117 0.073 0.000 1.102 120 I CA 1.579 62.878 61.300 -0.001 0.000 1.385 120 I CB -1.395 36.486 38.000 -0.199 0.000 1.064 120 I HN 0.259 nan 8.210 nan 0.000 0.414 121 D N 0.624 121.042 120.400 0.030 0.000 2.123 121 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 121 D C 2.122 178.470 176.300 0.081 0.000 0.992 121 D CA 1.286 55.310 54.000 0.039 0.000 0.833 121 D CB -0.011 40.789 40.800 0.001 0.000 0.954 121 D HN 0.310 nan 8.370 nan 0.000 0.455 122 E N -0.216 120.052 120.200 0.114 0.000 2.152 122 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 122 E C 1.851 178.475 176.600 0.041 0.000 0.983 122 E CA 0.521 56.984 56.400 0.104 0.000 0.818 122 E CB -0.389 29.435 29.700 0.206 0.000 0.758 122 E HN 0.128 nan 8.360 nan 0.000 0.467 123 F N 1.169 121.135 119.950 0.027 0.000 2.126 123 F HA -0.120 4.407 4.527 0.000 0.000 0.299 123 F C 2.061 177.900 175.800 0.064 0.000 1.096 123 F CA 1.533 59.553 58.000 0.033 0.000 1.255 123 F CB -0.133 38.871 39.000 0.006 0.000 0.997 123 F HN 0.029 nan 8.300 nan 0.000 0.479 124 K N -0.303 120.234 120.400 0.228 0.000 2.103 124 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 124 K C 2.084 178.742 176.600 0.096 0.000 1.052 124 K CA 1.059 57.416 56.287 0.116 0.000 0.945 124 K CB -0.167 32.366 32.500 0.054 0.000 0.722 124 K HN 0.125 nan 8.250 nan 0.000 0.443 125 K N 1.460 121.915 120.400 0.092 0.000 2.026 125 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 125 K C 2.092 178.744 176.600 0.087 0.000 1.048 125 K CA 1.473 57.803 56.287 0.071 0.000 0.929 125 K CB 0.130 32.668 32.500 0.062 0.000 0.713 125 K HN 0.120 nan 8.250 nan 0.000 0.439 126 Q N -1.471 118.390 119.800 0.102 0.000 2.297 126 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 126 Q C 0.905 177.018 176.000 0.188 0.000 0.962 126 Q CA 0.958 56.820 55.803 0.098 0.000 0.879 126 Q CB 0.197 28.957 28.738 0.036 0.000 0.947 126 Q HN 0.337 nan 8.270 nan 0.000 0.462 127 Y N -0.634 119.703 120.300 0.062 0.000 2.725 127 Y HA 0.375 4.925 4.550 -0.000 0.000 0.112 127 Y C -0.556 175.368 175.900 0.040 0.000 0.888 127 Y CA -0.476 57.659 58.100 0.058 0.000 1.840 127 Y CB 0.594 39.110 38.460 0.094 0.000 1.177 127 Y HN -0.163 nan 8.280 nan 0.000 0.263 128 N N 0.473 119.048 118.700 -0.207 0.000 2.371 128 N HA 0.166 4.906 4.740 -0.000 0.000 0.280 128 N C -0.643 174.723 175.510 -0.241 0.000 1.084 128 N CA 0.216 53.077 53.050 -0.316 0.000 0.892 128 N CB 1.397 39.533 38.487 -0.585 0.000 1.653 128 N HN 0.448 nan 8.380 nan 0.000 0.480 129 D N 0.409 120.733 120.400 -0.127 0.000 2.219 129 D HA -0.162 4.478 4.640 -0.000 0.000 0.205 129 D C 0.912 177.153 176.300 -0.098 0.000 0.970 129 D CA 1.237 55.189 54.000 -0.081 0.000 0.851 129 D CB 0.130 40.903 40.800 -0.045 0.000 0.943 129 D HN 0.661 nan 8.370 nan 0.000 0.488 130 D N 0.012 120.334 120.400 -0.130 0.000 2.348 130 D HA -0.099 4.541 4.640 -0.000 0.000 0.211 130 D C 1.305 177.520 176.300 -0.141 0.000 0.998 130 D CA 0.312 54.245 54.000 -0.111 0.000 0.873 130 D CB -0.022 40.722 40.800 -0.093 0.000 0.925 130 D HN 0.053 nan 8.370 nan 0.000 0.524 131 K N 0.241 120.495 120.400 -0.243 0.000 2.393 131 K HA 0.161 4.481 4.320 -0.000 0.000 0.193 131 K C 0.532 177.046 176.600 -0.142 0.000 1.026 131 K CA -0.087 56.044 56.287 -0.262 0.000 1.064 131 K CB 1.087 33.181 32.500 -0.677 0.000 0.833 131 K HN 0.257 nan 8.250 nan 0.000 0.521 132 I N 2.489 122.983 120.570 -0.127 0.000 2.339 132 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 132 I C 0.059 176.128 176.117 -0.080 0.000 0.994 132 I CA -0.761 60.478 61.300 -0.102 0.000 1.191 132 I CB 1.261 39.214 38.000 -0.079 0.000 1.343 132 I HN -0.246 nan 8.210 nan 0.000 0.458 133 K N 7.038 127.389 120.400 -0.081 0.000 2.267 133 K HA 0.738 5.058 4.320 -0.000 0.000 0.246 133 K C -0.382 176.204 176.600 -0.024 0.000 0.954 133 K CA -0.629 55.632 56.287 -0.044 0.000 0.824 133 K CB 3.153 35.630 32.500 -0.038 0.000 1.167 133 K HN 0.680 nan 8.250 nan 0.000 0.431 134 I N -3.208 117.379 120.570 0.028 0.000 3.206 134 I HA 0.745 4.915 4.170 -0.000 0.000 0.313 134 I C 0.230 176.400 176.117 0.089 0.000 1.103 134 I CA -0.966 60.397 61.300 0.105 0.000 0.985 134 I CB 2.069 40.187 38.000 0.198 0.000 1.240 134 I HN 0.541 nan 8.210 nan 0.000 0.464 135 G N 1.190 110.059 108.800 0.116 0.000 3.019 135 G HA2 0.451 4.411 3.960 -0.000 0.000 0.152 135 G HA3 0.451 4.411 3.960 -0.000 0.000 0.152 135 G C -0.790 174.164 174.900 0.089 0.000 1.320 135 G CA -0.530 44.610 45.100 0.066 0.000 1.013 135 G HN 0.469 nan 8.290 nan 0.000 0.593 136 K N 0.555 120.989 120.400 0.057 0.000 2.464 136 K HA 0.297 4.617 4.320 -0.000 0.000 0.252 136 K C -1.233 175.401 176.600 0.058 0.000 1.000 136 K CA -0.696 55.638 56.287 0.079 0.000 0.951 136 K CB 1.295 33.834 32.500 0.065 0.000 1.183 136 K HN 0.334 nan 8.250 nan 0.000 0.445 137 F N 1.325 121.228 119.950 -0.078 0.000 2.629 137 F HA 0.044 4.571 4.527 0.000 0.000 0.377 137 F C 1.511 177.273 175.800 -0.064 0.000 1.101 137 F CA 2.253 60.158 58.000 -0.158 0.000 1.301 137 F CB 0.503 39.375 39.000 -0.213 0.000 1.062 137 F HN 0.901 nan 8.300 nan 0.000 0.583 138 G N 3.515 112.018 108.800 -0.495 0.000 2.245 138 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 138 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 138 G C 0.226 175.073 174.900 -0.089 0.000 0.985 138 G CA 0.229 45.186 45.100 -0.239 0.000 0.625 138 G HN 0.700 nan 8.290 nan 0.000 0.536 139 N N -0.525 118.145 118.700 -0.051 0.000 2.466 139 N HA 0.429 5.169 4.740 -0.000 0.000 0.294 139 N C -0.444 175.085 175.510 0.031 0.000 1.129 139 N CA -0.557 52.506 53.050 0.023 0.000 0.931 139 N CB 1.217 39.734 38.487 0.051 0.000 1.193 139 N HN 0.204 nan 8.380 nan 0.000 0.500 140 Y N 1.383 121.674 120.300 -0.015 0.000 2.610 140 Y HA 0.078 4.628 4.550 -0.000 0.000 0.332 140 Y C -0.335 175.563 175.900 -0.002 0.000 1.201 140 Y CA 0.562 58.656 58.100 -0.010 0.000 1.465 140 Y CB 0.376 38.833 38.460 -0.005 0.000 1.283 140 Y HN 0.368 nan 8.280 nan 0.000 0.563 141 M N 5.393 124.560 119.600 -0.721 0.000 2.457 141 M HA 0.229 4.709 4.480 -0.000 0.000 0.300 141 M C -1.272 174.648 176.300 -0.634 0.000 1.141 141 M CA -0.718 54.318 55.300 -0.441 0.000 0.901 141 M CB 2.132 34.604 32.600 -0.214 0.000 1.687 141 M HN 0.694 nan 8.290 nan 0.000 0.449 142 N N 2.733 121.316 118.700 -0.195 0.000 2.437 142 N HA 0.592 5.332 4.740 -0.000 0.000 0.259 142 N C -1.716 173.774 175.510 -0.034 0.000 0.983 142 N CA -0.345 52.669 53.050 -0.061 0.000 0.937 142 N CB 0.782 39.336 38.487 0.112 0.000 1.122 142 N HN 0.553 nan 8.380 nan 0.000 0.499 143 I N 1.807 122.360 120.570 -0.027 0.000 2.420 143 I HA 0.252 4.422 4.170 -0.000 0.000 0.282 143 I C -0.735 175.399 176.117 0.028 0.000 1.019 143 I CA -0.920 60.385 61.300 0.008 0.000 1.130 143 I CB 1.400 39.419 38.000 0.031 0.000 1.262 143 I HN 0.339 nan 8.210 nan 0.000 0.454 144 D N 6.181 126.595 120.400 0.023 0.000 2.344 144 D HA 0.242 4.882 4.640 -0.000 0.000 0.253 144 D C -0.373 175.942 176.300 0.026 0.000 1.255 144 D CA 0.254 54.268 54.000 0.024 0.000 0.894 144 D CB 1.475 42.286 40.800 0.018 0.000 1.067 144 D HN 0.094 nan 8.370 nan 0.000 0.492 145 V N 3.030 122.967 119.914 0.038 0.000 2.384 145 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 145 V C 0.516 176.629 176.094 0.033 0.000 1.020 145 V CA -0.702 61.624 62.300 0.044 0.000 0.850 145 V CB 1.859 33.735 31.823 0.088 0.000 0.987 145 V HN 0.402 nan 8.190 nan 0.000 0.436 146 T N 4.922 119.488 114.554 0.022 0.000 2.997 146 T HA 0.204 4.554 4.350 -0.000 0.000 0.311 146 T C 0.368 175.081 174.700 0.021 0.000 1.079 146 T CA -0.280 61.829 62.100 0.016 0.000 0.982 146 T CB -0.645 68.227 68.868 0.007 0.000 1.032 146 T HN 0.554 nan 8.240 nan 0.000 0.581 147 N N 3.343 122.058 118.700 0.025 0.000 2.483 147 N HA 0.015 4.755 4.740 -0.000 0.000 0.264 147 N C -0.412 175.106 175.510 0.013 0.000 1.197 147 N CA 0.076 53.141 53.050 0.024 0.000 0.927 147 N CB 0.861 39.365 38.487 0.027 0.000 1.065 147 N HN 0.517 nan 8.380 nan 0.000 0.461 148 D N 1.520 121.923 120.400 0.006 0.000 2.473 148 D HA 0.417 5.057 4.640 -0.000 0.000 0.226 148 D C 0.891 177.175 176.300 -0.028 0.000 1.089 148 D CA -0.162 53.837 54.000 -0.001 0.000 0.883 148 D CB -0.034 40.779 40.800 0.021 0.000 1.029 148 D HN 0.757 nan 8.370 nan 0.000 0.517 149 G N 4.337 113.125 108.800 -0.019 0.000 3.246 149 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.196 149 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.196 149 G C -1.763 173.135 174.900 -0.004 0.000 2.019 149 G CA -0.172 44.914 45.100 -0.024 0.000 1.385 149 G HN 0.588 nan 8.290 nan 0.000 0.484 150 P HA 0.700 nan 4.420 nan 0.000 0.276 150 P C -1.034 176.278 177.300 0.019 0.000 1.252 150 P CA -0.289 62.815 63.100 0.007 0.000 0.802 150 P CB 1.889 33.598 31.700 0.015 0.000 1.035 151 V N 0.838 120.760 119.914 0.013 0.000 2.443 151 V HA 0.339 4.459 4.120 -0.000 0.000 0.293 151 V C -0.262 175.856 176.094 0.038 0.000 1.021 151 V CA -0.281 62.050 62.300 0.051 0.000 0.848 151 V CB 1.717 33.566 31.823 0.044 0.000 0.998 151 V HN 0.697 nan 8.190 nan 0.000 0.424 152 T N 6.322 120.907 114.554 0.051 0.000 2.809 152 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 152 T C -0.550 174.182 174.700 0.054 0.000 0.992 152 T CA -0.346 61.788 62.100 0.056 0.000 0.957 152 T CB 1.152 70.050 68.868 0.050 0.000 0.942 152 T HN 0.269 nan 8.240 nan 0.000 0.439 153 I N 3.302 123.911 120.570 0.065 0.000 2.441 153 I HA 0.427 4.597 4.170 -0.000 0.000 0.295 153 I C -0.703 175.495 176.117 0.134 0.000 0.994 153 I CA -1.147 60.190 61.300 0.061 0.000 1.144 153 I CB 1.659 39.666 38.000 0.012 0.000 1.314 153 I HN 0.701 nan 8.210 nan 0.000 0.445 154 Y N 6.524 126.822 120.300 -0.003 0.000 2.364 154 Y HA 0.697 5.247 4.550 0.000 0.000 0.340 154 Y C -1.015 174.895 175.900 0.016 0.000 0.975 154 Y CA -0.602 57.500 58.100 0.005 0.000 1.089 154 Y CB 1.615 40.066 38.460 -0.016 0.000 1.192 154 Y HN 0.435 nan 8.280 nan 0.000 0.454 155 I N 5.571 125.744 120.570 -0.662 0.000 2.533 155 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 155 I C -1.549 174.153 176.117 -0.693 0.000 1.056 155 I CA -0.704 60.315 61.300 -0.468 0.000 1.057 155 I CB 2.028 39.962 38.000 -0.110 0.000 1.240 155 I HN 0.552 nan 8.210 nan 0.000 0.423 156 D N 3.575 123.716 120.400 -0.432 0.000 2.469 156 D HA 0.167 4.807 4.640 -0.000 0.000 0.251 156 D C 1.070 177.317 176.300 -0.088 0.000 1.173 156 D CA -0.361 53.491 54.000 -0.246 0.000 0.882 156 D CB 1.579 42.312 40.800 -0.112 0.000 1.129 156 D HN 0.670 nan 8.370 nan 0.000 0.549 157 T N 0.289 114.819 114.554 -0.040 0.000 2.849 157 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 157 T C 1.420 176.137 174.700 0.028 0.000 1.066 157 T CA 1.163 63.228 62.100 -0.059 0.000 1.130 157 T CB -0.482 68.401 68.868 0.025 0.000 0.864 157 T HN 0.556 nan 8.240 nan 0.000 0.481 158 H N 0.748 119.758 119.070 -0.100 0.000 2.559 158 H HA 0.031 4.587 4.556 0.000 0.000 0.273 158 H C 1.033 176.315 175.328 -0.076 0.000 1.000 158 H CA 0.621 56.614 56.048 -0.092 0.000 1.195 158 H CB 0.137 29.844 29.762 -0.092 0.000 1.368 158 H HN 0.441 nan 8.280 nan 0.000 0.592 159 D N 0.412 120.834 120.400 0.038 0.000 2.339 159 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 159 D C 0.479 176.743 176.300 -0.059 0.000 1.050 159 D CA 0.351 54.351 54.000 -0.001 0.000 0.856 159 D CB 0.610 41.420 40.800 0.017 0.000 0.922 159 D HN 0.265 nan 8.370 nan 0.000 0.518 160 I N 0.000 120.494 120.570 -0.127 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.175 61.300 -0.208 0.000 1.566 160 I CB 0.000 37.711 38.000 -0.481 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494