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 1sye_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KTNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.688 176.600 0.146 0.000 0.988 6 K CA 0.000 56.338 56.287 0.084 0.000 0.838 6 K CB 0.000 32.541 32.500 0.068 0.000 1.064 7 L N 2.847 124.153 121.223 0.138 0.000 2.439 7 L HA 0.450 4.774 4.340 -0.026 0.000 0.261 7 L C -0.006 177.002 176.870 0.230 0.000 1.153 7 L CA 0.150 55.095 54.840 0.176 0.000 0.808 7 L CB 0.340 42.484 42.059 0.142 0.000 1.126 7 L HN 0.708 nan 8.230 nan 0.000 0.460 8 H N -1.291 117.846 119.070 0.112 0.000 2.865 8 H HA 0.574 5.115 4.556 -0.026 0.000 0.362 8 H C -1.260 174.120 175.328 0.088 0.000 1.114 8 H CA -1.101 54.992 56.048 0.076 0.000 1.208 8 H CB 0.927 30.730 29.762 0.069 0.000 1.727 8 H HN 0.333 nan 8.280 nan 0.000 0.534 9 K N 2.357 122.794 120.400 0.061 0.000 2.249 9 K HA 0.247 4.552 4.320 -0.026 0.000 0.280 9 K C -0.569 176.073 176.600 0.069 0.000 1.033 9 K CA -0.406 55.876 56.287 -0.008 0.000 0.946 9 K CB 1.095 33.520 32.500 -0.125 0.000 1.005 9 K HN 0.633 nan 8.250 nan 0.000 0.469 10 E N 3.131 123.376 120.200 0.075 0.000 2.256 10 E HA 0.287 4.621 4.350 -0.026 0.000 0.267 10 E C -2.459 174.216 176.600 0.125 0.000 0.892 10 E CA -2.334 54.162 56.400 0.160 0.000 0.775 10 E CB 1.816 31.702 29.700 0.309 0.000 1.207 10 E HN 0.355 nan 8.360 nan 0.000 0.420 11 P HA 0.228 nan 4.420 nan 0.000 0.272 11 P C -1.229 176.142 177.300 0.118 0.000 1.230 11 P CA -0.145 63.001 63.100 0.077 0.000 0.788 11 P CB 1.041 32.773 31.700 0.052 0.000 0.949 12 A N 1.018 123.881 122.820 0.073 0.000 2.610 12 A HA 0.713 5.017 4.320 -0.026 0.000 0.291 12 A C -1.108 176.499 177.584 0.039 0.000 1.086 12 A CA -0.444 51.643 52.037 0.084 0.000 0.677 12 A CB 1.005 20.010 19.000 0.009 0.000 1.278 12 A HN 0.418 nan 8.150 nan 0.000 0.414 13 T N 1.320 115.903 114.554 0.049 0.000 2.848 13 T HA 0.498 4.832 4.350 -0.026 0.000 0.285 13 T C -0.425 174.294 174.700 0.031 0.000 0.995 13 T CA -0.368 61.752 62.100 0.033 0.000 0.970 13 T CB 1.171 70.061 68.868 0.037 0.000 0.976 13 T HN 0.887 nan 8.240 nan 0.000 0.441 14 L N 4.048 125.280 121.223 0.015 0.000 2.490 14 L HA 0.316 4.641 4.340 -0.026 0.000 0.274 14 L C 0.411 177.298 176.870 0.029 0.000 1.201 14 L CA 0.631 55.480 54.840 0.015 0.000 0.869 14 L CB -0.098 41.962 42.059 0.002 0.000 1.123 14 L HN 0.757 nan 8.230 nan 0.000 0.484 15 I N 2.995 123.589 120.570 0.040 0.000 3.341 15 I HA 0.177 4.331 4.170 -0.026 0.000 0.243 15 I C 0.116 176.252 176.117 0.031 0.000 1.094 15 I CA 0.141 61.466 61.300 0.042 0.000 1.507 15 I CB 0.014 38.048 38.000 0.057 0.000 1.441 15 I HN 0.712 nan 8.210 nan 0.000 0.465 16 K N 0.787 121.207 120.400 0.034 0.000 2.598 16 K HA 0.639 4.944 4.320 -0.026 0.000 0.271 16 K C -1.571 175.045 176.600 0.027 0.000 0.947 16 K CA -0.812 55.489 56.287 0.025 0.000 0.854 16 K CB 1.758 34.271 32.500 0.022 0.000 1.401 16 K HN -0.023 nan 8.250 nan 0.000 0.415 17 A N 3.098 125.929 122.820 0.019 0.000 2.366 17 A HA 0.488 4.793 4.320 -0.026 0.000 0.272 17 A C 0.381 177.978 177.584 0.021 0.000 1.135 17 A CA -0.724 51.325 52.037 0.020 0.000 0.804 17 A CB -0.193 18.814 19.000 0.012 0.000 1.064 17 A HN 0.765 nan 8.150 nan 0.000 0.499 18 I N 0.278 120.862 120.570 0.025 0.000 3.300 18 I HA 0.178 4.333 4.170 -0.026 0.000 0.279 18 I C 0.367 176.494 176.117 0.017 0.000 1.172 18 I CA 0.580 61.891 61.300 0.019 0.000 1.431 18 I CB 0.373 38.384 38.000 0.017 0.000 1.240 18 I HN 0.629 nan 8.210 nan 0.000 0.453 19 D N -1.500 118.913 120.400 0.022 0.000 2.677 19 D HA 0.286 4.910 4.640 -0.026 0.000 0.298 19 D C 0.660 176.982 176.300 0.036 0.000 1.250 19 D CA 0.077 54.092 54.000 0.025 0.000 0.888 19 D CB 1.244 42.053 40.800 0.015 0.000 1.397 19 D HN -0.038 nan 8.370 nan 0.000 0.461 20 G N -0.122 108.702 108.800 0.041 0.000 2.442 20 G HA2 -0.200 3.744 3.960 -0.026 0.000 0.219 20 G HA3 -0.200 3.744 3.960 -0.026 0.000 0.219 20 G C 0.773 175.701 174.900 0.047 0.000 1.141 20 G CA 1.581 46.713 45.100 0.055 0.000 0.763 20 G HN 0.585 nan 8.290 nan 0.000 0.554 21 D N -1.157 119.264 120.400 0.034 0.000 2.395 21 D HA 0.133 4.757 4.640 -0.026 0.000 0.213 21 D C 0.212 176.532 176.300 0.033 0.000 1.110 21 D CA 0.017 54.035 54.000 0.031 0.000 0.835 21 D CB 0.078 40.894 40.800 0.026 0.000 0.965 21 D HN 0.056 nan 8.370 nan 0.000 0.505 22 T N 0.314 114.889 114.554 0.034 0.000 2.921 22 T HA 0.546 4.881 4.350 -0.026 0.000 0.297 22 T C -0.668 174.062 174.700 0.050 0.000 1.013 22 T CA -0.726 61.399 62.100 0.043 0.000 0.990 22 T CB 2.221 71.102 68.868 0.021 0.000 1.023 22 T HN 0.126 nan 8.240 nan 0.000 0.447 23 V N 0.547 120.508 119.914 0.079 0.000 2.925 23 V HA 0.769 4.873 4.120 -0.026 0.000 0.311 23 V C -0.855 175.316 176.094 0.128 0.000 1.104 23 V CA -1.209 61.135 62.300 0.074 0.000 0.954 23 V CB 2.132 33.978 31.823 0.038 0.000 1.022 23 V HN 0.770 nan 8.190 nan 0.000 0.427 24 K N 3.182 123.644 120.400 0.102 0.000 2.213 24 K HA 0.821 5.125 4.320 -0.026 0.000 0.270 24 K C -1.297 175.386 176.600 0.138 0.000 1.002 24 K CA -0.583 55.783 56.287 0.133 0.000 0.868 24 K CB 1.238 33.789 32.500 0.085 0.000 1.093 24 K HN 0.830 nan 8.250 nan 0.000 0.454 25 L N 3.065 124.418 121.223 0.217 0.000 2.350 25 L HA 0.527 4.851 4.340 -0.026 0.000 0.260 25 L C -0.718 176.289 176.870 0.227 0.000 1.015 25 L CA -1.404 53.538 54.840 0.171 0.000 0.821 25 L CB 1.816 43.923 42.059 0.080 0.000 1.370 25 L HN 0.566 nan 8.230 nan 0.000 0.416 26 M N 2.313 122.016 119.600 0.171 0.000 2.084 26 M HA 0.348 4.812 4.480 -0.026 0.000 0.351 26 M C -1.534 174.915 176.300 0.248 0.000 1.240 26 M CA -0.079 55.324 55.300 0.171 0.000 1.083 26 M CB 0.276 32.935 32.600 0.099 0.000 1.593 26 M HN 0.366 nan 8.290 nan 0.000 0.463 27 Y N 4.374 124.769 120.300 0.158 0.000 2.346 27 Y HA 0.395 4.930 4.550 -0.026 0.000 0.332 27 Y C -0.229 175.762 175.900 0.150 0.000 0.985 27 Y CA -0.961 57.250 58.100 0.186 0.000 1.112 27 Y CB 1.138 39.817 38.460 0.364 0.000 1.170 27 Y HN 0.819 nan 8.280 nan 0.000 0.447 28 K N 4.878 124.991 120.400 -0.478 0.000 3.156 28 K HA -0.211 4.094 4.320 -0.026 0.000 0.266 28 K C 0.903 177.423 176.600 -0.135 0.000 0.966 28 K CA 1.162 57.224 56.287 -0.375 0.000 0.719 28 K CB -1.456 30.744 32.500 -0.500 0.000 1.333 28 K HN 1.392 nan 8.250 nan 0.000 0.468 29 G N -0.216 108.548 108.800 -0.060 0.000 2.189 29 G HA2 -0.386 3.558 3.960 -0.026 0.000 0.267 29 G HA3 -0.386 3.558 3.960 -0.026 0.000 0.267 29 G C -0.153 174.760 174.900 0.023 0.000 0.975 29 G CA 0.994 46.088 45.100 -0.010 0.000 0.644 29 G HN 0.662 nan 8.290 nan 0.000 0.537 30 Q N -0.335 119.496 119.800 0.053 0.000 2.394 30 Q HA 0.723 5.047 4.340 -0.026 0.000 0.273 30 Q C -3.155 172.924 176.000 0.133 0.000 1.089 30 Q CA -2.651 53.200 55.803 0.080 0.000 0.812 30 Q CB 3.077 31.855 28.738 0.066 0.000 1.353 30 Q HN 0.181 nan 8.270 nan 0.000 0.438 31 P HA 0.141 nan 4.420 nan 0.000 0.276 31 P C -1.023 176.352 177.300 0.125 0.000 1.243 31 P CA 0.244 63.415 63.100 0.119 0.000 0.768 31 P CB 0.613 32.360 31.700 0.078 0.000 0.856 32 M N 1.677 121.377 119.600 0.166 0.000 2.433 32 M HA 0.270 4.734 4.480 -0.026 0.000 0.290 32 M C -0.364 175.985 176.300 0.081 0.000 1.173 32 M CA -0.408 54.938 55.300 0.077 0.000 0.905 32 M CB 2.970 35.589 32.600 0.031 0.000 1.692 32 M HN 0.111 nan 8.290 nan 0.000 0.462 33 T N 2.478 117.006 114.554 -0.043 0.000 2.806 33 T HA 0.589 4.923 4.350 -0.026 0.000 0.290 33 T C -1.034 173.584 174.700 -0.136 0.000 0.966 33 T CA 0.020 62.123 62.100 0.004 0.000 1.060 33 T CB 0.301 69.165 68.868 -0.007 0.000 0.927 33 T HN 0.249 nan 8.240 nan 0.000 0.485 34 F N 2.000 121.938 119.950 -0.020 0.000 2.495 34 F HA 0.613 5.124 4.527 -0.027 0.000 0.327 34 F C 0.365 176.138 175.800 -0.045 0.000 1.103 34 F CA -1.177 56.792 58.000 -0.052 0.000 0.949 34 F CB 1.711 40.648 39.000 -0.104 0.000 1.142 34 F HN 0.277 nan 8.300 nan 0.000 0.457 35 R N 3.556 124.117 120.500 0.102 0.000 2.338 35 R HA 0.521 4.845 4.340 -0.026 0.000 0.317 35 R C -1.503 174.827 176.300 0.050 0.000 0.968 35 R CA -0.420 55.717 56.100 0.062 0.000 0.849 35 R CB 0.551 30.878 30.300 0.044 0.000 1.128 35 R HN 0.730 nan 8.270 nan 0.000 0.448 36 L N 5.756 126.998 121.223 0.031 0.000 2.477 36 L HA 0.145 4.470 4.340 -0.026 0.000 0.272 36 L C 0.400 177.252 176.870 -0.030 0.000 1.157 36 L CA -0.110 54.725 54.840 -0.008 0.000 0.889 36 L CB 0.256 42.319 42.059 0.007 0.000 1.158 36 L HN 0.540 nan 8.230 nan 0.000 0.473 37 L N 5.170 126.313 121.223 -0.132 0.000 2.483 37 L HA -0.024 4.301 4.340 -0.026 0.000 0.276 37 L C 1.156 178.027 176.870 0.001 0.000 1.213 37 L CA 0.070 54.813 54.840 -0.161 0.000 0.843 37 L CB 0.454 42.160 42.059 -0.589 0.000 1.107 37 L HN 0.675 nan 8.230 nan 0.000 0.487 38 L N 1.618 122.873 121.223 0.053 0.000 4.555 38 L HA -0.231 4.093 4.340 -0.026 0.000 0.431 38 L C -0.205 176.733 176.870 0.113 0.000 1.136 38 L CA 0.441 55.355 54.840 0.123 0.000 0.972 38 L CB -1.733 40.466 42.059 0.233 0.000 1.999 38 L HN 0.546 nan 8.230 nan 0.000 0.900 39 V N -4.965 114.996 119.914 0.078 0.000 2.914 39 V HA 0.856 4.960 4.120 -0.026 0.000 0.314 39 V C -0.588 175.534 176.094 0.046 0.000 1.084 39 V CA -0.774 61.563 62.300 0.063 0.000 0.963 39 V CB 2.663 34.513 31.823 0.046 0.000 1.025 39 V HN 0.038 nan 8.190 nan 0.000 0.432 40 D N 2.263 122.685 120.400 0.036 0.000 2.542 40 D HA 0.540 5.164 4.640 -0.026 0.000 0.252 40 D C -0.012 176.287 176.300 -0.003 0.000 1.222 40 D CA 0.056 54.070 54.000 0.023 0.000 0.895 40 D CB 1.987 42.803 40.800 0.026 0.000 1.207 40 D HN 1.062 nan 8.370 nan 0.000 0.558 41 T N -0.799 113.754 114.554 -0.002 0.000 2.943 41 T HA 0.717 5.051 4.350 -0.026 0.000 0.284 41 T C -2.594 172.101 174.700 -0.008 0.000 1.015 41 T CA -2.110 59.980 62.100 -0.018 0.000 1.042 41 T CB 1.617 70.483 68.868 -0.003 0.000 1.055 41 T HN -0.098 nan 8.240 nan 0.000 0.500 42 P HA 0.391 nan 4.420 nan 0.000 0.271 42 P C -0.435 176.876 177.300 0.019 0.000 1.216 42 P CA -0.278 62.821 63.100 -0.002 0.000 0.776 42 P CB 0.380 32.088 31.700 0.014 0.000 0.881 43 E N 0.159 120.380 120.200 0.034 0.000 2.283 43 E HA 0.309 4.644 4.350 -0.026 0.000 0.267 43 E C 0.881 177.508 176.600 0.046 0.000 1.045 43 E CA -0.132 56.303 56.400 0.059 0.000 0.884 43 E CB 0.666 30.444 29.700 0.131 0.000 1.106 43 E HN 0.478 nan 8.360 nan 0.000 0.408 44 T N -1.451 113.126 114.554 0.038 0.000 2.975 44 T HA 0.247 4.582 4.350 -0.026 0.000 0.257 44 T C 0.570 175.285 174.700 0.025 0.000 1.003 44 T CA -0.200 61.915 62.100 0.025 0.000 0.932 44 T CB 0.248 69.126 68.868 0.017 0.000 1.087 44 T HN 0.232 nan 8.240 nan 0.000 0.512 45 K N 1.502 121.917 120.400 0.026 0.000 3.084 45 K HA 0.218 4.522 4.320 -0.026 0.000 0.210 45 K C -0.390 176.199 176.600 -0.018 0.000 1.137 45 K CA -0.501 55.785 56.287 -0.001 0.000 1.010 45 K CB 0.268 32.754 32.500 -0.024 0.000 0.806 45 K HN 0.414 nan 8.250 nan 0.000 0.460 46 H N 1.729 120.782 119.070 -0.029 0.000 3.026 46 H HA 0.033 4.575 4.556 -0.022 0.000 0.289 46 H C -1.778 173.532 175.328 -0.029 0.000 1.022 46 H CA -1.206 54.825 56.048 -0.030 0.000 1.477 46 H CB 1.109 30.857 29.762 -0.025 0.000 1.510 46 H HN 0.041 nan 8.280 nan 0.000 0.535 47 P HA -0.202 nan 4.420 nan 0.000 0.218 47 P C 0.554 177.763 177.300 -0.152 0.000 1.152 47 P CA 2.039 64.948 63.100 -0.319 0.000 0.857 47 P CB 0.393 31.876 31.700 -0.362 0.000 0.787 48 K N -1.357 119.006 120.400 -0.061 0.000 2.309 48 K HA 0.156 4.460 4.320 -0.026 0.000 0.210 48 K C 1.527 178.280 176.600 0.254 0.000 1.114 48 K CA 0.325 56.720 56.287 0.180 0.000 0.912 48 K CB -0.008 32.636 32.500 0.241 0.000 1.198 48 K HN -0.066 nan 8.250 nan 0.000 0.471 49 K N 1.540 122.218 120.400 0.464 0.000 2.569 49 K HA 0.092 4.396 4.320 -0.026 0.000 0.193 49 K C 0.723 177.352 176.600 0.048 0.000 1.026 49 K CA 0.516 56.854 56.287 0.085 0.000 1.093 49 K CB 0.348 32.686 32.500 -0.270 0.000 0.849 49 K HN 0.443 nan 8.250 nan 0.000 0.509 50 G N 1.107 109.961 108.800 0.091 0.000 2.536 50 G HA2 -0.306 3.638 3.960 -0.026 0.000 0.280 50 G HA3 -0.306 3.638 3.960 -0.026 0.000 0.280 50 G C -0.386 174.539 174.900 0.042 0.000 1.152 50 G CA -0.240 44.887 45.100 0.044 0.000 0.970 50 G HN 0.110 nan 8.290 nan 0.000 0.549 51 V N 2.648 122.565 119.914 0.006 0.000 2.334 51 V HA 0.456 4.560 4.120 -0.026 0.000 0.281 51 V C 0.352 176.426 176.094 -0.034 0.000 1.016 51 V CA -0.310 61.987 62.300 -0.006 0.000 0.832 51 V CB 1.056 32.870 31.823 -0.014 0.000 0.999 51 V HN 0.635 nan 8.190 nan 0.000 0.439 52 E N 3.791 123.969 120.200 -0.036 0.000 2.374 52 E HA 0.263 4.598 4.350 -0.026 0.000 0.260 52 E C -0.150 176.405 176.600 -0.074 0.000 1.101 52 E CA -0.672 55.689 56.400 -0.064 0.000 0.907 52 E CB 1.215 30.873 29.700 -0.070 0.000 1.014 52 E HN 0.391 nan 8.360 nan 0.000 0.427 53 K N 1.693 122.031 120.400 -0.104 0.000 2.447 53 K HA -0.068 4.237 4.320 -0.026 0.000 0.281 53 K C -0.833 175.685 176.600 -0.138 0.000 1.031 53 K CA 0.488 56.645 56.287 -0.216 0.000 1.019 53 K CB 0.069 32.414 32.500 -0.259 0.000 0.918 53 K HN 0.585 nan 8.250 nan 0.000 0.476 54 Y N 0.048 120.304 120.300 -0.073 0.000 4.911 54 Y HA -0.259 4.283 4.550 -0.014 0.000 0.278 54 Y C 1.326 177.189 175.900 -0.061 0.000 0.869 54 Y CA 0.883 58.935 58.100 -0.080 0.000 1.736 54 Y CB -2.008 36.377 38.460 -0.125 0.000 1.151 54 Y HN 0.858 nan 8.280 nan 0.000 0.489 55 G N 0.325 109.150 108.800 0.043 0.000 2.480 55 G HA2 -0.194 3.750 3.960 -0.026 0.000 0.216 55 G HA3 -0.194 3.750 3.960 -0.026 0.000 0.216 55 G C -0.515 174.407 174.900 0.035 0.000 1.200 55 G CA 1.753 46.870 45.100 0.030 0.000 0.782 55 G HN 0.388 nan 8.290 nan 0.000 0.554 56 P HA -0.031 nan 4.420 nan 0.000 0.215 56 P C 1.508 178.840 177.300 0.054 0.000 1.153 56 P CA 1.441 64.555 63.100 0.024 0.000 0.853 56 P CB 0.029 31.729 31.700 0.001 0.000 0.788 57 E N -0.348 119.896 120.200 0.073 0.000 2.051 57 E HA -0.127 4.207 4.350 -0.026 0.000 0.192 57 E C 2.160 178.838 176.600 0.130 0.000 0.991 57 E CA 1.560 58.030 56.400 0.117 0.000 0.799 57 E CB -1.128 28.674 29.700 0.170 0.000 0.748 57 E HN 0.124 nan 8.360 nan 0.000 0.449 58 A N 0.296 123.175 122.820 0.097 0.000 1.930 58 A HA -0.159 4.146 4.320 -0.026 0.000 0.217 58 A C 2.302 179.961 177.584 0.125 0.000 1.175 58 A CA 1.676 53.759 52.037 0.077 0.000 0.627 58 A CB -0.503 18.511 19.000 0.023 0.000 0.815 58 A HN 0.170 nan 8.150 nan 0.000 0.443 59 S N -0.201 115.555 115.700 0.093 0.000 2.355 59 S HA -0.005 4.449 4.470 -0.026 0.000 0.222 59 S C 2.346 176.999 174.600 0.089 0.000 1.031 59 S CA 1.120 59.367 58.200 0.078 0.000 0.993 59 S CB -0.446 62.784 63.200 0.049 0.000 0.859 59 S HN 0.787 nan 8.310 nan 0.000 0.453 60 A N 0.830 123.707 122.820 0.096 0.000 1.902 60 A HA -0.078 4.226 4.320 -0.026 0.000 0.217 60 A C 1.881 179.519 177.584 0.090 0.000 1.181 60 A CA 1.365 53.449 52.037 0.078 0.000 0.623 60 A CB -0.853 18.196 19.000 0.083 0.000 0.818 60 A HN 0.480 nan 8.150 nan 0.000 0.443 61 F N 1.258 121.213 119.950 0.007 0.000 2.026 61 F HA -0.189 4.323 4.527 -0.025 0.000 0.296 61 F C 2.636 178.434 175.800 -0.003 0.000 1.133 61 F CA 2.530 60.531 58.000 0.002 0.000 1.188 61 F CB -0.728 38.273 39.000 0.001 0.000 0.968 61 F HN 0.220 nan 8.300 nan 0.000 0.476 62 T N 0.473 115.164 114.554 0.229 0.000 2.684 62 T HA -0.290 4.045 4.350 -0.026 0.000 0.267 62 T C 1.988 176.681 174.700 -0.012 0.000 1.036 62 T CA 1.881 64.040 62.100 0.097 0.000 1.148 62 T CB -0.426 68.505 68.868 0.107 0.000 0.863 62 T HN 0.238 nan 8.240 nan 0.000 0.436 63 K N 1.121 121.522 120.400 0.000 0.000 2.032 63 K HA -0.166 4.138 4.320 -0.026 0.000 0.209 63 K C 2.414 178.978 176.600 -0.060 0.000 1.048 63 K CA 1.534 57.809 56.287 -0.019 0.000 0.927 63 K CB -0.139 32.359 32.500 -0.002 0.000 0.712 63 K HN 0.204 nan 8.250 nan 0.000 0.441 64 K N 0.501 120.842 120.400 -0.097 0.000 2.032 64 K HA -0.192 4.112 4.320 -0.026 0.000 0.209 64 K C 2.248 178.749 176.600 -0.164 0.000 1.048 64 K CA 1.813 58.020 56.287 -0.134 0.000 0.927 64 K CB -0.135 32.262 32.500 -0.171 0.000 0.712 64 K HN 0.223 nan 8.250 nan 0.000 0.441 65 M N 0.813 120.270 119.600 -0.239 0.000 2.117 65 M HA -0.159 4.305 4.480 -0.026 0.000 0.262 65 M C 1.993 178.225 176.300 -0.113 0.000 1.065 65 M CA 1.797 56.967 55.300 -0.217 0.000 1.114 65 M CB 0.084 32.504 32.600 -0.300 0.000 1.361 65 M HN 0.177 nan 8.290 nan 0.000 0.408 66 V N -2.964 116.901 119.914 -0.082 0.000 2.649 66 V HA -0.075 4.030 4.120 -0.026 0.000 0.248 66 V C 1.584 177.653 176.094 -0.041 0.000 1.054 66 V CA 1.530 63.800 62.300 -0.051 0.000 1.073 66 V CB -1.006 30.794 31.823 -0.038 0.000 0.699 66 V HN 0.472 nan 8.190 nan 0.000 0.463 67 E N 1.264 121.437 120.200 -0.045 0.000 2.152 67 E HA -0.115 4.220 4.350 -0.026 0.000 0.192 67 E C 1.750 178.329 176.600 -0.034 0.000 0.983 67 E CA 1.559 57.940 56.400 -0.032 0.000 0.818 67 E CB -0.234 29.448 29.700 -0.029 0.000 0.758 67 E HN 0.779 nan 8.360 nan 0.000 0.467 68 N N 0.182 118.854 118.700 -0.048 0.000 2.398 68 N HA 0.091 4.816 4.740 -0.026 0.000 0.188 68 N C -0.129 175.360 175.510 -0.035 0.000 1.122 68 N CA -0.365 52.660 53.050 -0.042 0.000 0.866 68 N CB 0.526 38.980 38.487 -0.055 0.000 0.970 68 N HN -0.003 nan 8.380 nan 0.000 0.462 69 A N 1.469 124.269 122.820 -0.033 0.000 2.351 69 A HA 0.115 4.419 4.320 -0.026 0.000 0.257 69 A C 1.225 178.802 177.584 -0.013 0.000 1.087 69 A CA -0.313 51.711 52.037 -0.022 0.000 0.798 69 A CB 0.498 19.487 19.000 -0.018 0.000 1.033 69 A HN 0.353 nan 8.150 nan 0.000 0.488 70 K N 0.432 120.828 120.400 -0.007 0.000 2.323 70 K HA 0.151 4.456 4.320 -0.026 0.000 0.197 70 K C -0.137 176.463 176.600 -0.000 0.000 1.043 70 K CA 0.615 56.899 56.287 -0.004 0.000 0.997 70 K CB 0.191 32.688 32.500 -0.003 0.000 0.807 70 K HN 0.481 nan 8.250 nan 0.000 0.497 71 K N 1.302 121.703 120.400 0.002 0.000 2.482 71 K HA 0.420 4.724 4.320 -0.026 0.000 0.251 71 K C -1.161 175.446 176.600 0.011 0.000 0.936 71 K CA -0.556 55.735 56.287 0.007 0.000 0.791 71 K CB 2.516 35.020 32.500 0.007 0.000 1.213 71 K HN 0.001 nan 8.250 nan 0.000 0.428 72 I N 1.946 122.521 120.570 0.008 0.000 2.530 72 I HA 0.320 4.474 4.170 -0.026 0.000 0.297 72 I C -0.265 175.856 176.117 0.008 0.000 1.011 72 I CA -0.615 60.688 61.300 0.004 0.000 1.107 72 I CB 1.959 39.944 38.000 -0.025 0.000 1.285 72 I HN 0.485 nan 8.210 nan 0.000 0.436 73 E N 4.242 124.461 120.200 0.031 0.000 2.367 73 E HA 0.578 4.912 4.350 -0.026 0.000 0.273 73 E C -1.430 175.175 176.600 0.009 0.000 0.903 73 E CA -0.844 55.571 56.400 0.025 0.000 0.764 73 E CB 3.378 33.089 29.700 0.019 0.000 1.252 73 E HN 0.394 nan 8.360 nan 0.000 0.446 74 V N -0.885 118.974 119.914 -0.091 0.000 2.680 74 V HA 0.645 4.749 4.120 -0.026 0.000 0.309 74 V C -0.730 175.258 176.094 -0.178 0.000 1.052 74 V CA -0.568 61.563 62.300 -0.281 0.000 0.908 74 V CB 1.762 33.144 31.823 -0.736 0.000 1.001 74 V HN 0.803 nan 8.190 nan 0.000 0.431 75 E N 3.725 123.853 120.200 -0.119 0.000 2.255 75 E HA 0.500 4.834 4.350 -0.026 0.000 0.256 75 E C -1.501 175.076 176.600 -0.038 0.000 0.887 75 E CA -0.656 55.761 56.400 0.028 0.000 0.782 75 E CB 1.289 31.203 29.700 0.357 0.000 1.214 75 E HN 0.688 nan 8.360 nan 0.000 0.417 76 F N 1.943 121.916 119.950 0.039 0.000 2.403 76 F HA 0.193 4.705 4.527 -0.026 0.000 0.320 76 F C 1.305 177.148 175.800 0.071 0.000 1.176 76 F CA 0.058 58.063 58.000 0.008 0.000 1.206 76 F CB 0.534 39.515 39.000 -0.031 0.000 1.235 76 F HN 0.471 nan 8.300 nan 0.000 0.565 77 D N 0.289 120.830 120.400 0.235 0.000 2.539 77 D HA 0.139 4.763 4.640 -0.026 0.000 0.276 77 D C 0.774 177.153 176.300 0.132 0.000 1.206 77 D CA -0.287 53.829 54.000 0.193 0.000 1.081 77 D CB 1.006 41.893 40.800 0.145 0.000 1.142 77 D HN 0.585 nan 8.370 nan 0.000 0.595 78 K N -0.588 119.867 120.400 0.093 0.000 2.426 78 K HA 0.207 4.512 4.320 -0.026 0.000 0.193 78 K C 0.959 177.578 176.600 0.030 0.000 1.028 78 K CA -0.218 56.106 56.287 0.063 0.000 1.047 78 K CB 0.356 32.893 32.500 0.061 0.000 0.821 78 K HN 0.214 nan 8.250 nan 0.000 0.513 79 G N 1.772 110.580 108.800 0.014 0.000 2.773 79 G HA2 0.054 3.998 3.960 -0.026 0.000 0.186 79 G HA3 0.054 3.998 3.960 -0.026 0.000 0.186 79 G C -0.693 174.167 174.900 -0.067 0.000 1.411 79 G CA -0.667 44.421 45.100 -0.020 0.000 1.054 79 G HN 0.299 nan 8.290 nan 0.000 0.579 80 Q N 0.086 119.815 119.800 -0.118 0.000 2.361 80 Q HA 0.149 4.474 4.340 -0.026 0.000 0.276 80 Q C 0.170 176.052 176.000 -0.196 0.000 1.022 80 Q CA -0.007 55.694 55.803 -0.169 0.000 0.898 80 Q CB 1.037 29.646 28.738 -0.215 0.000 1.246 80 Q HN 0.423 nan 8.270 nan 0.000 0.410 81 R N 0.937 121.324 120.500 -0.188 0.000 2.290 81 R HA 0.104 4.429 4.340 -0.026 0.000 0.197 81 R C 0.606 176.825 176.300 -0.134 0.000 0.913 81 R CA 0.668 56.672 56.100 -0.160 0.000 1.040 81 R CB 0.114 30.162 30.300 -0.420 0.000 0.992 81 R HN 0.874 nan 8.270 nan 0.000 0.500 82 T N -0.750 113.692 114.554 -0.187 0.000 2.906 82 T HA 0.400 4.735 4.350 -0.026 0.000 0.295 82 T C -0.557 174.030 174.700 -0.188 0.000 1.061 82 T CA -1.060 60.941 62.100 -0.165 0.000 1.000 82 T CB 2.721 71.506 68.868 -0.137 0.000 1.103 82 T HN 0.014 nan 8.240 nan 0.000 0.486 83 D N 0.761 121.088 120.400 -0.121 0.000 2.506 83 D HA 0.232 4.857 4.640 -0.026 0.000 0.272 83 D C 1.225 177.509 176.300 -0.027 0.000 1.214 83 D CA -0.982 52.996 54.000 -0.036 0.000 1.067 83 D CB 0.797 41.678 40.800 0.136 0.000 1.117 83 D HN 0.771 nan 8.370 nan 0.000 0.578 84 K N -1.177 119.201 120.400 -0.036 0.000 2.442 84 K HA -0.125 4.179 4.320 -0.026 0.000 0.198 84 K C 0.816 177.232 176.600 -0.306 0.000 1.042 84 K CA 0.990 57.158 56.287 -0.198 0.000 0.958 84 K CB -0.506 31.817 32.500 -0.295 0.000 0.766 84 K HN 0.351 nan 8.250 nan 0.000 0.474 85 Y N 0.721 121.016 120.300 -0.007 0.000 2.466 85 Y HA 0.244 4.779 4.550 -0.025 0.000 0.272 85 Y C 1.432 177.310 175.900 -0.037 0.000 1.169 85 Y CA 0.199 58.288 58.100 -0.018 0.000 1.285 85 Y CB 0.671 39.123 38.460 -0.013 0.000 1.078 85 Y HN 0.348 nan 8.280 nan 0.000 0.523 86 G N 0.760 109.583 108.800 0.037 0.000 2.143 86 G HA2 -0.303 3.642 3.960 -0.026 0.000 0.249 86 G HA3 -0.303 3.642 3.960 -0.026 0.000 0.249 86 G C 0.293 175.163 174.900 -0.050 0.000 0.981 86 G CA -0.317 44.773 45.100 -0.016 0.000 0.665 86 G HN 0.336 nan 8.290 nan 0.000 0.528 87 R N 0.382 120.865 120.500 -0.028 0.000 2.441 87 R HA 0.497 4.821 4.340 -0.026 0.000 0.284 87 R C 1.080 177.254 176.300 -0.209 0.000 1.070 87 R CA 0.100 56.131 56.100 -0.115 0.000 1.047 87 R CB 0.821 31.099 30.300 -0.035 0.000 1.016 87 R HN 0.273 nan 8.270 nan 0.000 0.477 88 G N 2.470 110.997 108.800 -0.456 0.000 2.442 88 G HA2 0.283 4.227 3.960 -0.026 0.000 0.249 88 G HA3 0.283 4.227 3.960 -0.026 0.000 0.249 88 G C -0.328 174.483 174.900 -0.147 0.000 1.263 88 G CA -0.602 44.225 45.100 -0.456 0.000 0.846 88 G HN 0.370 nan 8.290 nan 0.000 0.555 89 L N 2.013 123.243 121.223 0.011 0.000 2.277 89 L HA 0.649 4.973 4.340 -0.026 0.000 0.284 89 L C 0.439 177.283 176.870 -0.044 0.000 1.028 89 L CA -0.334 54.489 54.840 -0.029 0.000 0.835 89 L CB 1.015 42.990 42.059 -0.140 0.000 1.215 89 L HN 0.706 nan 8.230 nan 0.000 0.425 90 A N 2.470 125.210 122.820 -0.134 0.000 2.588 90 A HA 0.765 5.069 4.320 -0.026 0.000 0.290 90 A C -1.939 175.410 177.584 -0.391 0.000 1.136 90 A CA -0.509 51.321 52.037 -0.345 0.000 0.681 90 A CB 1.067 19.784 19.000 -0.471 0.000 1.282 90 A HN 0.379 nan 8.150 nan 0.000 0.421 91 Y N 0.485 120.733 120.300 -0.086 0.000 2.320 91 Y HA 0.564 5.098 4.550 -0.027 0.000 0.334 91 Y C 0.304 176.062 175.900 -0.237 0.000 1.055 91 Y CA -0.669 57.356 58.100 -0.124 0.000 1.143 91 Y CB 1.082 39.541 38.460 -0.002 0.000 1.193 91 Y HN 0.331 nan 8.280 nan 0.000 0.477 92 I N 4.089 124.541 120.570 -0.196 0.000 2.412 92 I HA 0.266 4.421 4.170 -0.026 0.000 0.296 92 I C -0.825 175.103 176.117 -0.315 0.000 0.987 92 I CA -1.448 59.730 61.300 -0.204 0.000 1.180 92 I CB 1.079 38.968 38.000 -0.186 0.000 1.340 92 I HN 0.541 nan 8.210 nan 0.000 0.455 93 Y N 3.229 123.494 120.300 -0.059 0.000 2.429 93 Y HA 0.664 5.199 4.550 -0.025 0.000 0.342 93 Y C 0.288 176.162 175.900 -0.043 0.000 1.004 93 Y CA -0.910 57.169 58.100 -0.035 0.000 1.075 93 Y CB 2.113 40.554 38.460 -0.031 0.000 1.214 93 Y HN 0.616 nan 8.280 nan 0.000 0.455 94 A N 2.247 125.127 122.820 0.099 0.000 2.310 94 A HA 0.542 4.847 4.320 -0.026 0.000 0.304 94 A C -0.659 176.954 177.584 0.050 0.000 1.231 94 A CA -0.719 51.343 52.037 0.040 0.000 0.799 94 A CB 0.152 19.147 19.000 -0.008 0.000 1.162 94 A HN 0.894 nan 8.150 nan 0.000 0.486 95 D N 2.013 122.438 120.400 0.041 0.000 2.708 95 D HA -0.207 4.417 4.640 -0.026 0.000 0.236 95 D C 1.212 177.541 176.300 0.048 0.000 1.146 95 D CA 2.615 56.633 54.000 0.030 0.000 0.662 95 D CB -1.212 39.595 40.800 0.012 0.000 1.059 95 D HN 1.949 nan 8.370 nan 0.000 0.428 96 G N -0.679 108.168 108.800 0.079 0.000 2.184 96 G HA2 -0.373 3.571 3.960 -0.026 0.000 0.264 96 G HA3 -0.373 3.571 3.960 -0.026 0.000 0.264 96 G C 0.348 175.366 174.900 0.197 0.000 0.975 96 G CA 0.704 45.859 45.100 0.092 0.000 0.642 96 G HN 0.468 nan 8.290 nan 0.000 0.536 97 K N 0.329 120.835 120.400 0.176 0.000 2.213 97 K HA 0.488 4.793 4.320 -0.026 0.000 0.270 97 K C 0.412 177.064 176.600 0.087 0.000 1.002 97 K CA -0.708 55.663 56.287 0.140 0.000 0.868 97 K CB 1.002 33.543 32.500 0.068 0.000 1.093 97 K HN 0.239 nan 8.250 nan 0.000 0.454 98 M N 4.534 124.119 119.600 -0.024 0.000 2.227 98 M HA -0.024 4.440 4.480 -0.026 0.000 0.349 98 M C 0.876 177.071 176.300 -0.175 0.000 1.443 98 M CA -0.079 54.971 55.300 -0.416 0.000 1.110 98 M CB 0.923 33.218 32.600 -0.508 0.000 1.773 98 M HN 0.468 nan 8.290 nan 0.000 0.463 99 V N 4.889 124.706 119.914 -0.162 0.000 2.343 99 V HA -0.306 3.799 4.120 -0.026 0.000 0.247 99 V C 1.640 177.735 176.094 0.001 0.000 1.051 99 V CA 2.184 64.469 62.300 -0.026 0.000 1.036 99 V CB -1.052 30.757 31.823 -0.024 0.000 0.654 99 V HN 0.835 nan 8.190 nan 0.000 0.451 100 N N 0.361 119.029 118.700 -0.054 0.000 2.036 100 N HA -0.214 4.511 4.740 -0.026 0.000 0.195 100 N C 1.917 177.418 175.510 -0.015 0.000 1.037 100 N CA 1.685 54.735 53.050 0.000 0.000 0.855 100 N CB -0.397 38.136 38.487 0.077 0.000 1.033 100 N HN 0.504 nan 8.380 nan 0.000 0.423 101 E N 0.727 120.894 120.200 -0.056 0.000 2.072 101 E HA -0.056 4.279 4.350 -0.026 0.000 0.191 101 E C 1.846 178.421 176.600 -0.041 0.000 0.985 101 E CA 0.933 57.282 56.400 -0.085 0.000 0.801 101 E CB -0.168 29.465 29.700 -0.112 0.000 0.750 101 E HN 0.309 nan 8.360 nan 0.000 0.452 102 A N 1.617 124.453 122.820 0.028 0.000 1.917 102 A HA -0.204 4.100 4.320 -0.026 0.000 0.219 102 A C 2.443 180.010 177.584 -0.029 0.000 1.182 102 A CA 1.582 53.687 52.037 0.114 0.000 0.633 102 A CB -0.853 18.323 19.000 0.293 0.000 0.819 102 A HN 0.306 nan 8.150 nan 0.000 0.448 103 L N -0.810 120.377 121.223 -0.060 0.000 1.989 103 L HA -0.195 4.129 4.340 -0.026 0.000 0.211 103 L C 2.587 179.330 176.870 -0.211 0.000 1.071 103 L CA 1.479 56.169 54.840 -0.251 0.000 0.749 103 L CB -0.699 41.306 42.059 -0.091 0.000 0.890 103 L HN 0.267 nan 8.230 nan 0.000 0.431 104 V N -0.228 119.628 119.914 -0.097 0.000 2.295 104 V HA -0.283 3.821 4.120 -0.026 0.000 0.246 104 V C 2.665 178.736 176.094 -0.038 0.000 1.049 104 V CA 1.904 64.182 62.300 -0.037 0.000 1.024 104 V CB -0.626 31.184 31.823 -0.021 0.000 0.648 104 V HN 0.417 nan 8.190 nan 0.000 0.447 105 R N 0.472 120.931 120.500 -0.069 0.000 2.105 105 R HA -0.178 4.147 4.340 -0.026 0.000 0.239 105 R C 2.047 178.310 176.300 -0.062 0.000 1.135 105 R CA 1.577 57.646 56.100 -0.053 0.000 0.967 105 R CB -0.550 29.728 30.300 -0.037 0.000 0.861 105 R HN 0.407 nan 8.270 nan 0.000 0.442 106 Q N -0.593 119.118 119.800 -0.148 0.000 2.403 106 Q HA 0.226 4.551 4.340 -0.026 0.000 0.203 106 Q C 0.324 176.204 176.000 -0.201 0.000 0.932 106 Q CA 0.789 56.468 55.803 -0.208 0.000 0.945 106 Q CB 0.222 28.688 28.738 -0.454 0.000 1.045 106 Q HN 0.525 nan 8.270 nan 0.000 0.511 107 G N 0.431 109.158 108.800 -0.122 0.000 2.221 107 G HA2 -0.252 3.693 3.960 -0.026 0.000 0.265 107 G HA3 -0.252 3.693 3.960 -0.026 0.000 0.265 107 G C 0.305 174.989 174.900 -0.361 0.000 1.041 107 G CA 0.614 45.636 45.100 -0.131 0.000 0.807 107 G HN 0.425 nan 8.290 nan 0.000 0.502 108 L N -0.861 120.167 121.223 -0.324 0.000 2.693 108 L HA 0.639 4.963 4.340 -0.026 0.000 0.235 108 L C 1.161 177.898 176.870 -0.222 0.000 1.127 108 L CA 0.632 55.279 54.840 -0.322 0.000 0.914 108 L CB 0.209 42.049 42.059 -0.365 0.000 1.193 108 L HN 0.610 nan 8.230 nan 0.000 0.502 109 A N -0.151 122.563 122.820 -0.177 0.000 2.606 109 A HA 0.676 4.980 4.320 -0.026 0.000 0.293 109 A C -1.191 176.378 177.584 -0.025 0.000 1.082 109 A CA -0.700 51.280 52.037 -0.094 0.000 0.685 109 A CB 1.632 20.601 19.000 -0.050 0.000 1.284 109 A HN -0.035 nan 8.150 nan 0.000 0.408 110 K N 0.492 120.901 120.400 0.016 0.000 2.156 110 K HA 0.609 4.914 4.320 -0.026 0.000 0.250 110 K C -0.882 175.789 176.600 0.118 0.000 0.955 110 K CA -0.811 55.558 56.287 0.136 0.000 0.855 110 K CB 2.257 34.833 32.500 0.126 0.000 1.101 110 K HN 0.390 nan 8.250 nan 0.000 0.434 111 V N 2.580 122.581 119.914 0.145 0.000 2.488 111 V HA 0.053 4.157 4.120 -0.026 0.000 0.277 111 V C 0.872 177.045 176.094 0.131 0.000 1.046 111 V CA 0.281 62.656 62.300 0.125 0.000 0.986 111 V CB 0.687 32.578 31.823 0.113 0.000 0.989 111 V HN 1.020 nan 8.190 nan 0.000 0.475 112 A N 4.638 127.537 122.820 0.132 0.000 2.353 112 A HA 0.378 4.682 4.320 -0.026 0.000 0.218 112 A C 0.481 178.192 177.584 0.211 0.000 1.760 112 A CA 0.418 52.530 52.037 0.125 0.000 0.638 112 A CB -0.327 18.720 19.000 0.078 0.000 1.280 112 A HN 1.399 nan 8.150 nan 0.000 0.511 113 Y N -1.787 118.541 120.300 0.047 0.000 2.866 113 Y HA -0.111 4.422 4.550 -0.027 0.000 0.046 113 Y C -0.253 175.647 175.900 -0.001 0.000 2.138 113 Y CA 0.106 58.236 58.100 0.049 0.000 1.141 113 Y CB -1.062 37.429 38.460 0.052 0.000 1.825 113 Y HN 0.924 nan 8.280 nan 0.000 0.297 114 V N 2.216 121.985 119.914 -0.241 0.000 3.187 114 V HA 0.469 4.573 4.120 -0.026 0.000 0.402 114 V C -0.858 174.895 176.094 -0.569 0.000 1.457 114 V CA -0.202 61.928 62.300 -0.284 0.000 1.409 114 V CB 0.091 31.765 31.823 -0.249 0.000 1.218 114 V HN 0.627 nan 8.190 nan 0.000 0.595 115 Y N -0.704 119.439 120.300 -0.262 0.000 2.472 115 Y HA 0.499 5.033 4.550 -0.026 0.000 0.324 115 Y C 1.097 176.819 175.900 -0.295 0.000 1.160 115 Y CA -1.208 56.777 58.100 -0.192 0.000 1.381 115 Y CB 1.364 39.737 38.460 -0.145 0.000 1.125 115 Y HN -0.054 nan 8.280 nan 0.000 0.541 116 K N -0.336 120.039 120.400 -0.042 0.000 2.207 116 K HA -0.195 4.109 4.320 -0.026 0.000 0.208 116 K C 1.705 178.353 176.600 0.080 0.000 1.046 116 K CA 2.451 58.782 56.287 0.073 0.000 0.929 116 K CB -0.279 32.339 32.500 0.196 0.000 0.720 116 K HN 0.725 nan 8.250 nan 0.000 0.463 117 T N -0.699 113.890 114.554 0.058 0.000 2.942 117 T HA -0.002 4.332 4.350 -0.026 0.000 0.265 117 T C 0.618 175.344 174.700 0.044 0.000 1.062 117 T CA 0.455 62.590 62.100 0.059 0.000 1.139 117 T CB -0.106 68.787 68.868 0.043 0.000 0.883 117 T HN 0.000 nan 8.240 nan 0.000 0.468 118 N N 3.595 122.297 118.700 0.003 0.000 2.968 118 N HA 0.166 4.891 4.740 -0.026 0.000 0.271 118 N C 0.098 175.621 175.510 0.022 0.000 1.174 118 N CA -0.070 52.986 53.050 0.010 0.000 1.096 118 N CB 0.260 38.725 38.487 -0.037 0.000 1.403 118 N HN 0.609 nan 8.380 nan 0.000 0.522 119 N N -1.427 117.345 118.700 0.120 0.000 2.143 119 N HA 0.014 4.738 4.740 -0.026 0.000 0.229 119 N C 0.787 176.420 175.510 0.205 0.000 1.294 119 N CA -0.222 52.971 53.050 0.239 0.000 0.883 119 N CB -0.150 38.576 38.487 0.399 0.000 1.148 119 N HN -0.121 nan 8.380 nan 0.000 0.511 120 T N 0.305 114.928 114.554 0.115 0.000 2.649 120 T HA -0.188 4.147 4.350 -0.026 0.000 0.268 120 T C 0.600 175.194 174.700 -0.176 0.000 1.036 120 T CA 1.700 63.747 62.100 -0.088 0.000 1.157 120 T CB -0.363 68.378 68.868 -0.211 0.000 0.861 120 T HN 0.448 nan 8.240 nan 0.000 0.445 121 H N 0.272 119.395 119.070 0.088 0.000 2.505 121 H HA 0.297 4.838 4.556 -0.026 0.000 0.289 121 H C 1.921 177.335 175.328 0.144 0.000 1.052 121 H CA -0.104 55.961 56.048 0.029 0.000 1.156 121 H CB -0.031 29.582 29.762 -0.248 0.000 1.507 121 H HN 0.559 nan 8.280 nan 0.000 0.548 122 E N 1.030 121.399 120.200 0.281 0.000 2.070 122 E HA -0.215 4.119 4.350 -0.026 0.000 0.197 122 E C 1.363 178.065 176.600 0.170 0.000 1.004 122 E CA 1.083 57.642 56.400 0.265 0.000 0.805 122 E CB 0.473 30.367 29.700 0.323 0.000 0.744 122 E HN 0.242 nan 8.360 nan 0.000 0.451 123 Q N -0.212 119.678 119.800 0.150 0.000 2.084 123 Q HA -0.181 4.143 4.340 -0.026 0.000 0.202 123 Q C 2.073 178.147 176.000 0.124 0.000 0.978 123 Q CA 1.737 57.604 55.803 0.107 0.000 0.844 123 Q CB -0.812 27.981 28.738 0.091 0.000 0.898 123 Q HN 0.493 nan 8.270 nan 0.000 0.426 124 H N 0.578 119.688 119.070 0.067 0.000 2.319 124 H HA -0.070 4.471 4.556 -0.025 0.000 0.299 124 H C 1.948 177.294 175.328 0.031 0.000 1.092 124 H CA 1.728 57.800 56.048 0.041 0.000 1.302 124 H CB -0.338 29.448 29.762 0.040 0.000 1.373 124 H HN 0.138 nan 8.280 nan 0.000 0.497 125 L N -0.438 120.725 121.223 -0.099 0.000 2.093 125 L HA -0.132 4.193 4.340 -0.026 0.000 0.208 125 L C 2.803 179.633 176.870 -0.067 0.000 1.085 125 L CA 0.957 55.718 54.840 -0.131 0.000 0.755 125 L CB -0.298 41.767 42.059 0.010 0.000 0.904 125 L HN 0.202 nan 8.230 nan 0.000 0.435 126 R N 0.694 121.188 120.500 -0.009 0.000 2.091 126 R HA -0.151 4.173 4.340 -0.026 0.000 0.238 126 R C 2.169 178.439 176.300 -0.050 0.000 1.136 126 R CA 1.317 57.406 56.100 -0.018 0.000 0.959 126 R CB -0.523 29.773 30.300 -0.007 0.000 0.856 126 R HN 0.431 nan 8.270 nan 0.000 0.437 127 K N 0.197 120.573 120.400 -0.039 0.000 2.057 127 K HA -0.047 4.257 4.320 -0.026 0.000 0.207 127 K C 2.224 178.783 176.600 -0.069 0.000 1.049 127 K CA 1.662 57.925 56.287 -0.041 0.000 0.931 127 K CB -0.079 32.425 32.500 0.006 0.000 0.714 127 K HN 0.044 nan 8.250 nan 0.000 0.440 128 S N 1.165 116.802 115.700 -0.105 0.000 2.383 128 S HA -0.164 4.291 4.470 -0.026 0.000 0.227 128 S C 1.932 176.485 174.600 -0.079 0.000 1.026 128 S CA 1.068 59.208 58.200 -0.101 0.000 0.981 128 S CB -0.097 63.017 63.200 -0.144 0.000 0.818 128 S HN 0.369 nan 8.310 nan 0.000 0.472 129 E N 1.385 121.540 120.200 -0.074 0.000 2.110 129 E HA -0.136 4.198 4.350 -0.026 0.000 0.193 129 E C 2.106 178.576 176.600 -0.217 0.000 0.988 129 E CA 0.934 57.295 56.400 -0.065 0.000 0.804 129 E CB -0.218 29.468 29.700 -0.023 0.000 0.745 129 E HN 0.481 nan 8.360 nan 0.000 0.458 130 A N 0.807 123.508 122.820 -0.198 0.000 1.877 130 A HA -0.259 4.046 4.320 -0.026 0.000 0.216 130 A C 2.134 179.596 177.584 -0.203 0.000 1.186 130 A CA 1.790 53.687 52.037 -0.232 0.000 0.620 130 A CB -0.658 18.252 19.000 -0.150 0.000 0.822 130 A HN 0.300 nan 8.150 nan 0.000 0.443 131 Q N -0.196 119.525 119.800 -0.130 0.000 2.084 131 Q HA -0.044 4.280 4.340 -0.026 0.000 0.202 131 Q C 2.024 177.970 176.000 -0.090 0.000 0.978 131 Q CA 2.157 57.906 55.803 -0.091 0.000 0.844 131 Q CB -0.581 28.125 28.738 -0.054 0.000 0.898 131 Q HN 0.569 nan 8.270 nan 0.000 0.426 132 A N 0.101 122.869 122.820 -0.087 0.000 1.969 132 A HA -0.168 4.136 4.320 -0.026 0.000 0.218 132 A C 1.963 179.509 177.584 -0.063 0.000 1.169 132 A CA 1.490 53.525 52.037 -0.003 0.000 0.635 132 A CB -0.364 18.711 19.000 0.125 0.000 0.810 132 A HN 0.336 nan 8.150 nan 0.000 0.445 133 K N -0.421 119.734 120.400 -0.409 0.000 2.001 133 K HA -0.110 4.194 4.320 -0.026 0.000 0.208 133 K C 2.179 178.653 176.600 -0.210 0.000 1.048 133 K CA 1.532 57.461 56.287 -0.598 0.000 0.932 133 K CB -0.173 31.828 32.500 -0.830 0.000 0.715 133 K HN 0.400 nan 8.250 nan 0.000 0.437 134 K N 1.223 121.514 120.400 -0.181 0.000 2.113 134 K HA -0.193 4.111 4.320 -0.026 0.000 0.208 134 K C 1.255 177.826 176.600 -0.049 0.000 1.047 134 K CA 1.683 57.911 56.287 -0.099 0.000 0.928 134 K CB 0.120 32.567 32.500 -0.088 0.000 0.716 134 K HN 0.199 nan 8.250 nan 0.000 0.446 135 E N 0.171 120.352 120.200 -0.031 0.000 2.479 135 E HA 0.017 4.352 4.350 -0.026 0.000 0.193 135 E C -0.603 176.013 176.600 0.027 0.000 1.049 135 E CA -0.056 56.344 56.400 -0.001 0.000 0.870 135 E CB 0.400 30.101 29.700 0.002 0.000 0.944 135 E HN 0.121 nan 8.360 nan 0.000 0.492 136 K N 1.100 121.530 120.400 0.050 0.000 3.278 136 K HA -0.199 4.106 4.320 -0.026 0.000 0.270 136 K C -0.560 176.096 176.600 0.093 0.000 0.955 136 K CA 0.500 56.848 56.287 0.103 0.000 0.723 136 K CB -1.600 30.938 32.500 0.064 0.000 1.382 136 K HN 0.295 nan 8.250 nan 0.000 0.461 137 L N 0.985 122.272 121.223 0.107 0.000 2.334 137 L HA 0.167 4.492 4.340 -0.026 0.000 0.277 137 L C 1.602 178.390 176.870 -0.136 0.000 1.075 137 L CA -0.495 54.351 54.840 0.009 0.000 0.804 137 L CB 0.761 42.828 42.059 0.013 0.000 1.174 137 L HN 0.341 nan 8.230 nan 0.000 0.438 138 N N 1.743 120.295 118.700 -0.247 0.000 1.238 138 N HA -0.380 4.344 4.740 -0.026 0.000 0.139 138 N C 1.292 176.227 175.510 -0.957 0.000 0.512 138 N CA 2.350 54.971 53.050 -0.715 0.000 1.011 138 N CB -0.708 37.316 38.487 -0.772 0.000 1.386 138 N HN 0.624 nan 8.380 nan 0.000 0.471 139 I N 0.163 120.006 120.570 -1.211 0.000 2.143 139 I HA -0.277 3.877 4.170 -0.026 0.000 0.245 139 I C 1.890 177.557 176.117 -0.750 0.000 1.068 139 I CA 2.139 62.851 61.300 -0.980 0.000 1.326 139 I CB -0.358 36.968 38.000 -1.124 0.000 1.028 139 I HN 0.455 nan 8.210 nan 0.000 0.412 140 W N 1.157 122.348 121.300 -0.182 0.000 3.204 140 W HA 0.034 4.682 4.660 -0.020 0.000 0.249 140 W C 1.645 178.126 176.519 -0.064 0.000 1.322 140 W CA -0.152 57.134 57.345 -0.099 0.000 1.593 140 W CB -0.572 28.835 29.460 -0.089 0.000 1.122 140 W HN 0.106 nan 8.180 nan 0.000 0.710 141 S N 0.000 115.724 115.700 0.040 0.000 2.498 141 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 141 S CA 0.000 58.238 58.200 0.063 0.000 1.107 141 S CB 0.000 63.230 63.200 0.050 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517