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 3ef5_1_B DATA FIRST_RESID 20 DATA SEQUENCE HWIPVVAGFL RKDGKILVGQ RPEXXXXAGQ WEFPGGKIEN GETPEEALAR DATA SEQUENCE ELNEELGIEA EVGELKLACT HSYGDVGILI LFYEILYWKG EPRAKHHMML DATA SEQUENCE EWIHPEELKH RNIPEANRKI LHKIYKALGL EWR 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.179 175.328 -0.248 0.000 0.993 20 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 20 H CB 0.000 29.716 29.762 -0.077 0.000 1.292 21 W N 5.683 126.989 121.300 0.009 0.000 2.627 21 W HA 0.591 5.208 4.660 -0.072 0.000 0.339 21 W C -0.382 176.090 176.519 -0.078 0.000 1.058 21 W CA -0.808 56.483 57.345 -0.091 0.000 1.223 21 W CB 1.422 30.868 29.460 -0.024 0.000 1.389 21 W HN 0.347 nan 8.180 nan 0.000 0.541 22 I N 4.382 125.031 120.570 0.131 0.000 2.437 22 I HA 0.251 4.380 4.170 -0.068 0.000 0.279 22 I C -2.305 173.893 176.117 0.135 0.000 1.028 22 I CA -2.178 59.179 61.300 0.095 0.000 1.142 22 I CB 1.268 39.271 38.000 0.004 0.000 1.266 22 I HN -0.060 nan 8.210 nan 0.000 0.461 23 P HA 0.224 nan 4.420 nan 0.000 0.276 23 P C -0.727 176.590 177.300 0.028 0.000 1.230 23 P CA -0.180 62.962 63.100 0.070 0.000 0.776 23 P CB 1.120 32.847 31.700 0.044 0.000 0.888 24 V N 3.886 123.797 119.914 -0.005 0.000 2.735 24 V HA 0.529 4.608 4.120 -0.068 0.000 0.310 24 V C 0.245 176.282 176.094 -0.094 0.000 1.061 24 V CA -0.849 61.425 62.300 -0.043 0.000 0.913 24 V CB 2.282 34.078 31.823 -0.044 0.000 1.005 24 V HN 0.416 nan 8.190 nan 0.000 0.428 25 V N 0.716 120.580 119.914 -0.084 0.000 2.715 25 V HA 1.078 5.157 4.120 -0.068 0.000 0.310 25 V C -0.160 175.864 176.094 -0.117 0.000 1.054 25 V CA -0.690 61.560 62.300 -0.084 0.000 0.928 25 V CB 1.469 33.275 31.823 -0.028 0.000 1.007 25 V HN 1.354 nan 8.190 nan 0.000 0.437 26 A N 1.975 124.702 122.820 -0.155 0.000 2.549 26 A HA 0.986 5.265 4.320 -0.068 0.000 0.297 26 A C -0.210 177.303 177.584 -0.119 0.000 1.061 26 A CA -0.150 51.819 52.037 -0.112 0.000 0.690 26 A CB 1.727 20.636 19.000 -0.152 0.000 1.287 26 A HN 1.917 nan 8.150 nan 0.000 0.402 27 G N -0.196 108.572 108.800 -0.053 0.000 2.482 27 G HA2 0.625 4.544 3.960 -0.068 0.000 0.317 27 G HA3 0.625 4.544 3.960 -0.068 0.000 0.317 27 G C -1.057 173.836 174.900 -0.012 0.000 1.241 27 G CA -0.577 44.465 45.100 -0.096 0.000 0.967 27 G HN 0.503 nan 8.290 nan 0.000 0.482 28 F N 1.992 121.966 119.950 0.039 0.000 2.334 28 F HA 0.394 4.884 4.527 -0.062 0.000 0.367 28 F C 0.365 176.222 175.800 0.096 0.000 1.115 28 F CA -0.884 57.126 58.000 0.016 0.000 1.116 28 F CB 1.249 40.219 39.000 -0.050 0.000 1.230 28 F HN -0.140 nan 8.300 nan 0.000 0.484 29 L N 3.936 125.344 121.223 0.307 0.000 2.325 29 L HA 0.659 4.958 4.340 -0.068 0.000 0.278 29 L C -0.319 176.867 176.870 0.527 0.000 1.023 29 L CA -0.962 54.066 54.840 0.313 0.000 0.811 29 L CB 2.042 44.088 42.059 -0.021 0.000 1.249 29 L HN 0.614 nan 8.230 nan 0.000 0.431 30 R N 1.277 122.137 120.500 0.600 0.000 2.854 30 R HA 0.568 4.867 4.340 -0.068 0.000 0.271 30 R C -1.032 175.420 176.300 0.254 0.000 0.994 30 R CA -0.800 55.581 56.100 0.469 0.000 0.945 30 R CB 2.488 32.945 30.300 0.262 0.000 1.194 30 R HN 0.455 nan 8.270 nan 0.000 0.476 31 K N 1.678 122.056 120.400 -0.038 0.000 2.695 31 K HA 0.129 4.408 4.320 -0.068 0.000 0.255 31 K C -1.211 175.278 176.600 -0.185 0.000 1.016 31 K CA -0.333 55.733 56.287 -0.369 0.000 0.928 31 K CB 0.854 32.604 32.500 -1.250 0.000 1.235 31 K HN 0.673 nan 8.250 nan 0.000 0.467 32 D N 3.491 123.830 120.400 -0.101 0.000 2.702 32 D HA -0.241 4.358 4.640 -0.068 0.000 0.233 32 D C 0.754 177.063 176.300 0.016 0.000 1.164 32 D CA 1.940 55.915 54.000 -0.042 0.000 0.638 32 D CB -1.026 39.739 40.800 -0.059 0.000 1.041 32 D HN 1.105 nan 8.370 nan 0.000 0.422 33 G N -0.792 108.035 108.800 0.045 0.000 2.399 33 G HA2 -0.330 3.589 3.960 -0.068 0.000 0.216 33 G HA3 -0.330 3.589 3.960 -0.068 0.000 0.216 33 G C 0.428 175.409 174.900 0.134 0.000 1.096 33 G CA 0.293 45.446 45.100 0.089 0.000 0.650 33 G HN 0.470 nan 8.290 nan 0.000 0.512 34 K N 0.629 121.108 120.400 0.132 0.000 2.380 34 K HA 0.526 4.805 4.320 -0.068 0.000 0.267 34 K C -0.090 176.708 176.600 0.331 0.000 0.990 34 K CA 0.337 56.733 56.287 0.182 0.000 0.946 34 K CB 1.509 34.087 32.500 0.130 0.000 0.937 34 K HN 0.454 nan 8.250 nan 0.000 0.491 35 I N 1.509 122.276 120.570 0.329 0.000 2.740 35 I HA 0.227 4.356 4.170 -0.068 0.000 0.303 35 I C -1.336 174.915 176.117 0.224 0.000 1.044 35 I CA -1.269 60.240 61.300 0.349 0.000 1.064 35 I CB 1.443 39.584 38.000 0.235 0.000 1.249 35 I HN 0.373 nan 8.210 nan 0.000 0.433 36 L N 7.987 129.230 121.223 0.033 0.000 2.260 36 L HA 0.529 4.829 4.340 -0.068 0.000 0.289 36 L C -0.655 176.122 176.870 -0.156 0.000 1.057 36 L CA -0.117 54.468 54.840 -0.425 0.000 0.811 36 L CB 1.048 42.630 42.059 -0.794 0.000 1.184 36 L HN 0.427 nan 8.230 nan 0.000 0.429 37 V N 2.052 121.823 119.914 -0.238 0.000 2.919 37 V HA 1.050 5.129 4.120 -0.068 0.000 0.316 37 V C 0.109 176.126 176.094 -0.129 0.000 1.077 37 V CA -0.302 61.877 62.300 -0.203 0.000 0.977 37 V CB 1.347 33.034 31.823 -0.227 0.000 1.039 37 V HN 0.822 nan 8.190 nan 0.000 0.441 38 G N 1.048 109.707 108.800 -0.235 0.000 2.524 38 G HA2 0.569 4.488 3.960 -0.068 0.000 0.310 38 G HA3 0.569 4.488 3.960 -0.068 0.000 0.310 38 G C -1.310 173.350 174.900 -0.399 0.000 1.279 38 G CA -0.802 43.981 45.100 -0.529 0.000 0.974 38 G HN 0.923 nan 8.290 nan 0.000 0.484 39 Q N 1.301 120.737 119.800 -0.606 0.000 2.349 39 Q HA 0.245 4.544 4.340 -0.068 0.000 0.254 39 Q C 0.470 176.286 176.000 -0.306 0.000 0.980 39 Q CA -0.529 54.715 55.803 -0.931 0.000 0.924 39 Q CB 0.535 28.396 28.738 -1.461 0.000 1.209 39 Q HN 0.436 nan 8.270 nan 0.000 0.445 40 R N 4.421 124.791 120.500 -0.218 0.000 2.566 40 R HA -0.082 4.218 4.340 -0.068 0.000 0.273 40 R C -1.844 174.366 176.300 -0.150 0.000 0.981 40 R CA -0.522 55.511 56.100 -0.112 0.000 1.091 40 R CB 0.129 30.361 30.300 -0.114 0.000 0.924 40 R HN 0.622 nan 8.270 nan 0.000 0.411 41 P HA -0.060 nan 4.420 nan 0.000 0.212 41 P C -0.085 177.158 177.300 -0.095 0.000 1.171 41 P CA 0.895 63.929 63.100 -0.109 0.000 0.892 41 P CB 0.145 31.787 31.700 -0.098 0.000 0.769 48 G N 0.899 109.612 108.800 -0.144 0.000 2.268 48 G HA2 -0.236 3.683 3.960 -0.068 0.000 0.240 48 G HA3 -0.236 3.683 3.960 -0.068 0.000 0.240 48 G C 0.340 175.101 174.900 -0.231 0.000 1.010 48 G CA 0.632 45.629 45.100 -0.172 0.000 0.618 48 G HN 1.003 nan 8.290 nan 0.000 0.516 49 Q N -0.625 119.077 119.800 -0.163 0.000 2.394 49 Q HA 0.434 4.733 4.340 -0.068 0.000 0.248 49 Q C -0.264 175.601 176.000 -0.225 0.000 0.992 49 Q CA -0.280 55.462 55.803 -0.101 0.000 0.888 49 Q CB 0.585 29.312 28.738 -0.019 0.000 1.257 49 Q HN 0.459 nan 8.270 nan 0.000 0.462 50 W N 1.473 122.723 121.300 -0.083 0.000 2.381 50 W HA 0.319 4.931 4.660 -0.080 0.000 0.329 50 W C 0.252 176.647 176.519 -0.207 0.000 1.157 50 W CA -0.136 57.117 57.345 -0.152 0.000 1.240 50 W CB 0.916 30.264 29.460 -0.186 0.000 1.199 50 W HN 0.557 nan 8.180 nan 0.000 0.579 51 E N 0.812 120.986 120.200 -0.043 0.000 2.423 51 E HA 0.394 4.703 4.350 -0.068 0.000 0.280 51 E C -1.748 174.699 176.600 -0.255 0.000 1.030 51 E CA -0.940 55.370 56.400 -0.149 0.000 0.812 51 E CB 1.015 30.730 29.700 0.026 0.000 1.313 51 E HN 0.223 nan 8.360 nan 0.000 0.456 52 F N 1.000 121.034 119.950 0.140 0.000 2.412 52 F HA 0.348 4.822 4.527 -0.088 0.000 0.348 52 F C -1.844 173.988 175.800 0.054 0.000 1.102 52 F CA -1.817 56.254 58.000 0.118 0.000 1.196 52 F CB 0.476 39.634 39.000 0.264 0.000 1.144 52 F HN 0.222 nan 8.300 nan 0.000 0.541 53 P HA 0.300 nan 4.420 nan 0.000 0.266 53 P C 0.208 177.563 177.300 0.092 0.000 1.195 53 P CA 0.311 63.474 63.100 0.105 0.000 0.768 53 P CB 0.707 32.419 31.700 0.020 0.000 0.838 54 G N 0.010 108.848 108.800 0.064 0.000 2.368 54 G HA2 0.532 4.451 3.960 -0.068 0.000 0.269 54 G HA3 0.532 4.451 3.960 -0.068 0.000 0.269 54 G C -0.849 174.040 174.900 -0.018 0.000 1.291 54 G CA 0.127 45.229 45.100 0.003 0.000 0.903 54 G HN 0.823 nan 8.290 nan 0.000 0.483 55 G N -1.276 107.501 108.800 -0.038 0.000 2.325 55 G HA2 0.536 4.455 3.960 -0.068 0.000 0.295 55 G HA3 0.536 4.455 3.960 -0.068 0.000 0.295 55 G C -1.408 173.466 174.900 -0.043 0.000 1.274 55 G CA -0.470 44.602 45.100 -0.047 0.000 0.857 55 G HN 0.651 nan 8.290 nan 0.000 0.499 56 K N 0.046 120.423 120.400 -0.038 0.000 2.270 56 K HA 0.431 4.710 4.320 -0.068 0.000 0.276 56 K C 0.102 176.687 176.600 -0.025 0.000 1.023 56 K CA -0.202 56.072 56.287 -0.022 0.000 0.955 56 K CB 1.413 33.906 32.500 -0.011 0.000 0.975 56 K HN 0.332 nan 8.250 nan 0.000 0.471 57 I N 3.604 124.166 120.570 -0.014 0.000 2.533 57 I HA -0.034 4.095 4.170 -0.068 0.000 0.284 57 I C 0.783 176.896 176.117 -0.007 0.000 1.109 57 I CA -0.102 61.189 61.300 -0.015 0.000 1.412 57 I CB 0.277 38.273 38.000 -0.007 0.000 1.396 57 I HN 0.427 nan 8.210 nan 0.000 0.543 58 E N 4.981 125.173 120.200 -0.014 0.000 2.345 58 E HA 0.075 4.384 4.350 -0.068 0.000 0.259 58 E C -0.225 176.373 176.600 -0.003 0.000 1.117 58 E CA -0.647 55.748 56.400 -0.008 0.000 0.913 58 E CB 0.441 30.132 29.700 -0.015 0.000 1.057 58 E HN 0.528 nan 8.360 nan 0.000 0.432 59 N N -0.162 118.539 118.700 0.002 0.000 2.294 59 N HA -0.011 4.688 4.740 -0.068 0.000 0.263 59 N C 0.942 176.450 175.510 -0.002 0.000 1.281 59 N CA 1.202 54.254 53.050 0.003 0.000 0.846 59 N CB 0.109 38.599 38.487 0.005 0.000 1.061 59 N HN 0.604 nan 8.380 nan 0.000 0.478 60 G N 2.278 111.077 108.800 -0.002 0.000 2.308 60 G HA2 -0.274 3.645 3.960 -0.068 0.000 0.221 60 G HA3 -0.274 3.645 3.960 -0.068 0.000 0.221 60 G C -0.343 174.551 174.900 -0.009 0.000 1.032 60 G CA 0.274 45.371 45.100 -0.005 0.000 0.623 60 G HN 0.788 nan 8.290 nan 0.000 0.506 61 E N 2.010 122.202 120.200 -0.013 0.000 2.331 61 E HA 0.503 4.813 4.350 -0.068 0.000 0.272 61 E C 0.637 177.223 176.600 -0.023 0.000 1.036 61 E CA -0.038 56.350 56.400 -0.021 0.000 0.864 61 E CB 0.796 30.479 29.700 -0.029 0.000 1.035 61 E HN 0.507 nan 8.360 nan 0.000 0.408 62 T N 0.033 114.571 114.554 -0.028 0.000 2.855 62 T HA 0.038 4.348 4.350 -0.068 0.000 0.314 62 T C -1.732 172.935 174.700 -0.055 0.000 1.077 62 T CA -1.263 60.818 62.100 -0.032 0.000 1.095 62 T CB 0.607 69.454 68.868 -0.034 0.000 0.987 62 T HN 0.235 nan 8.240 nan 0.000 0.546 63 P HA -0.106 nan 4.420 nan 0.000 0.216 63 P C 1.363 178.511 177.300 -0.254 0.000 1.153 63 P CA 1.189 64.238 63.100 -0.085 0.000 0.858 63 P CB 0.028 31.755 31.700 0.045 0.000 0.789 64 E N -0.283 119.736 120.200 -0.302 0.000 2.058 64 E HA -0.196 4.113 4.350 -0.068 0.000 0.194 64 E C 1.979 178.461 176.600 -0.197 0.000 0.997 64 E CA 1.291 57.486 56.400 -0.341 0.000 0.801 64 E CB -0.711 28.851 29.700 -0.231 0.000 0.746 64 E HN 0.413 nan 8.360 nan 0.000 0.450 65 E N 0.156 120.282 120.200 -0.124 0.000 2.077 65 E HA -0.177 4.132 4.350 -0.068 0.000 0.193 65 E C 2.071 178.622 176.600 -0.082 0.000 0.989 65 E CA 0.981 57.333 56.400 -0.080 0.000 0.800 65 E CB -0.187 29.481 29.700 -0.053 0.000 0.746 65 E HN 0.287 nan 8.360 nan 0.000 0.452 66 A N 1.015 123.782 122.820 -0.090 0.000 1.908 66 A HA -0.182 4.097 4.320 -0.068 0.000 0.218 66 A C 2.132 179.660 177.584 -0.093 0.000 1.181 66 A CA 1.123 53.113 52.037 -0.079 0.000 0.627 66 A CB -0.451 18.508 19.000 -0.068 0.000 0.818 66 A HN 0.210 nan 8.150 nan 0.000 0.445 67 L N -0.487 120.653 121.223 -0.138 0.000 2.044 67 L HA 0.092 4.391 4.340 -0.068 0.000 0.205 67 L C 2.708 179.519 176.870 -0.098 0.000 1.075 67 L CA 2.030 56.787 54.840 -0.138 0.000 0.747 67 L CB -0.967 40.954 42.059 -0.230 0.000 0.903 67 L HN 0.326 nan 8.230 nan 0.000 0.435 68 A N -0.329 122.435 122.820 -0.094 0.000 1.940 68 A HA -0.269 4.010 4.320 -0.068 0.000 0.219 68 A C 2.545 180.109 177.584 -0.034 0.000 1.176 68 A CA 1.941 53.950 52.037 -0.046 0.000 0.631 68 A CB -0.670 18.311 19.000 -0.032 0.000 0.814 68 A HN 0.517 nan 8.150 nan 0.000 0.446 69 R N -0.594 119.879 120.500 -0.045 0.000 2.066 69 R HA -0.121 4.179 4.340 -0.068 0.000 0.232 69 R C 1.917 178.189 176.300 -0.046 0.000 1.131 69 R CA 1.496 57.572 56.100 -0.038 0.000 0.955 69 R CB -0.228 30.047 30.300 -0.042 0.000 0.851 69 R HN 0.460 nan 8.270 nan 0.000 0.432 70 E N 0.630 120.794 120.200 -0.060 0.000 2.106 70 E HA -0.165 4.144 4.350 -0.068 0.000 0.192 70 E C 2.026 178.594 176.600 -0.053 0.000 0.984 70 E CA 0.730 57.088 56.400 -0.070 0.000 0.806 70 E CB -0.116 29.542 29.700 -0.070 0.000 0.750 70 E HN 0.222 nan 8.360 nan 0.000 0.458 71 L N 1.582 122.779 121.223 -0.043 0.000 2.046 71 L HA -0.184 4.115 4.340 -0.068 0.000 0.208 71 L C 2.111 178.967 176.870 -0.024 0.000 1.077 71 L CA 1.591 56.408 54.840 -0.039 0.000 0.747 71 L CB -1.237 40.794 42.059 -0.047 0.000 0.896 71 L HN 0.143 nan 8.230 nan 0.000 0.432 72 N N -0.083 118.609 118.700 -0.012 0.000 2.058 72 N HA -0.228 4.471 4.740 -0.068 0.000 0.191 72 N C 1.768 177.285 175.510 0.010 0.000 1.037 72 N CA 1.720 54.774 53.050 0.007 0.000 0.848 72 N CB -0.004 38.490 38.487 0.012 0.000 1.021 72 N HN 0.563 nan 8.380 nan 0.000 0.422 73 E N -0.428 119.765 120.200 -0.011 0.000 2.208 73 E HA -0.123 4.186 4.350 -0.068 0.000 0.193 73 E C 1.485 178.098 176.600 0.023 0.000 0.988 73 E CA 0.876 57.274 56.400 -0.004 0.000 0.828 73 E CB -0.213 29.457 29.700 -0.050 0.000 0.763 73 E HN 0.526 nan 8.360 nan 0.000 0.478 74 E N 0.521 120.711 120.200 -0.017 0.000 2.122 74 E HA 0.032 4.341 4.350 -0.068 0.000 0.190 74 E C 1.942 178.597 176.600 0.092 0.000 0.977 74 E CA 0.684 57.106 56.400 0.037 0.000 0.820 74 E CB 0.259 29.973 29.700 0.023 0.000 0.770 74 E HN 0.304 nan 8.360 nan 0.000 0.462 75 L N -1.595 119.653 121.223 0.042 0.000 2.642 75 L HA 0.294 4.593 4.340 -0.068 0.000 0.233 75 L C 1.286 178.173 176.870 0.029 0.000 1.077 75 L CA 0.335 55.185 54.840 0.017 0.000 0.879 75 L CB 0.668 42.691 42.059 -0.059 0.000 1.151 75 L HN 0.232 nan 8.230 nan 0.000 0.495 76 G N 2.220 111.043 108.800 0.038 0.000 2.147 76 G HA2 -0.283 3.636 3.960 -0.068 0.000 0.244 76 G HA3 -0.283 3.636 3.960 -0.068 0.000 0.244 76 G C 0.222 175.160 174.900 0.065 0.000 1.005 76 G CA 0.630 45.761 45.100 0.052 0.000 0.713 76 G HN 0.466 nan 8.290 nan 0.000 0.515 77 I N -3.249 117.352 120.570 0.051 0.000 2.707 77 I HA 0.828 4.957 4.170 -0.068 0.000 0.309 77 I C 0.069 176.251 176.117 0.108 0.000 1.001 77 I CA -1.373 59.986 61.300 0.099 0.000 1.129 77 I CB 1.855 39.887 38.000 0.053 0.000 1.308 77 I HN 0.003 nan 8.210 nan 0.000 0.466 78 E N 3.451 123.752 120.200 0.168 0.000 2.042 78 E HA 0.557 4.866 4.350 -0.068 0.000 0.260 78 E C -0.820 175.905 176.600 0.208 0.000 0.975 78 E CA -0.639 55.848 56.400 0.145 0.000 0.799 78 E CB 0.917 30.691 29.700 0.124 0.000 1.131 78 E HN 0.809 nan 8.360 nan 0.000 0.423 79 A N 4.108 127.034 122.820 0.176 0.000 2.306 79 A HA 0.291 4.571 4.320 -0.068 0.000 0.314 79 A C -0.146 177.541 177.584 0.172 0.000 1.164 79 A CA -0.582 51.595 52.037 0.234 0.000 0.822 79 A CB 0.905 20.000 19.000 0.158 0.000 1.130 79 A HN 0.700 nan 8.150 nan 0.000 0.496 80 E N 1.594 121.928 120.200 0.222 0.000 2.283 80 E HA 0.457 4.766 4.350 -0.068 0.000 0.278 80 E C -1.149 175.532 176.600 0.135 0.000 1.027 80 E CA -0.438 56.066 56.400 0.174 0.000 0.843 80 E CB 1.020 30.868 29.700 0.248 0.000 1.062 80 E HN 0.395 nan 8.360 nan 0.000 0.401 81 V N 4.470 124.418 119.914 0.057 0.000 2.383 81 V HA 0.365 4.444 4.120 -0.068 0.000 0.275 81 V C 0.908 177.029 176.094 0.044 0.000 1.036 81 V CA -0.264 62.034 62.300 -0.004 0.000 0.889 81 V CB 0.988 32.709 31.823 -0.171 0.000 0.985 81 V HN 0.823 nan 8.190 nan 0.000 0.459 82 G N 3.471 112.323 108.800 0.087 0.000 2.531 82 G HA2 0.313 4.232 3.960 -0.068 0.000 0.253 82 G HA3 0.313 4.232 3.960 -0.068 0.000 0.253 82 G C -0.082 174.931 174.900 0.189 0.000 1.439 82 G CA -0.615 44.551 45.100 0.110 0.000 1.056 82 G HN 0.653 nan 8.290 nan 0.000 0.555 83 E N -0.686 119.598 120.200 0.140 0.000 2.481 83 E HA 0.012 4.321 4.350 -0.068 0.000 0.263 83 E C -0.350 176.312 176.600 0.105 0.000 0.992 83 E CA -0.269 56.203 56.400 0.120 0.000 0.938 83 E CB 0.926 30.666 29.700 0.066 0.000 0.933 83 E HN 0.207 nan 8.360 nan 0.000 0.453 84 L N 4.240 125.462 121.223 -0.002 0.000 2.410 84 L HA 0.005 4.304 4.340 -0.068 0.000 0.273 84 L C 0.636 177.377 176.870 -0.215 0.000 1.144 84 L CA 0.494 55.114 54.840 -0.366 0.000 0.863 84 L CB 0.565 42.398 42.059 -0.376 0.000 1.140 84 L HN 0.377 nan 8.230 nan 0.000 0.463 85 K N 4.871 125.132 120.400 -0.232 0.000 2.240 85 K HA 0.411 4.690 4.320 -0.068 0.000 0.202 85 K C -0.203 176.356 176.600 -0.067 0.000 1.053 85 K CA 0.717 56.958 56.287 -0.077 0.000 0.973 85 K CB 0.086 32.614 32.500 0.046 0.000 0.924 85 K HN 0.544 nan 8.250 nan 0.000 0.477 86 L N -0.563 120.625 121.223 -0.059 0.000 2.469 86 L HA 0.585 4.884 4.340 -0.068 0.000 0.256 86 L C -1.498 175.424 176.870 0.087 0.000 1.006 86 L CA -1.100 53.751 54.840 0.018 0.000 0.832 86 L CB 2.408 44.471 42.059 0.007 0.000 1.421 86 L HN -0.063 nan 8.230 nan 0.000 0.410 87 A N 0.889 123.747 122.820 0.064 0.000 2.422 87 A HA 0.865 5.144 4.320 -0.068 0.000 0.302 87 A C -0.877 176.762 177.584 0.092 0.000 1.041 87 A CA -0.541 51.531 52.037 0.058 0.000 0.708 87 A CB 1.570 20.550 19.000 -0.034 0.000 1.257 87 A HN 0.901 nan 8.150 nan 0.000 0.414 88 C N 0.347 119.727 119.300 0.133 0.000 3.171 88 C HA 0.996 5.415 4.460 -0.068 0.000 0.308 88 C C 0.069 175.137 174.990 0.131 0.000 1.334 88 C CA 0.017 59.108 59.018 0.122 0.000 1.473 88 C CB 1.111 28.945 27.740 0.158 0.000 1.866 88 C HN 1.372 nan 8.230 nan 0.000 0.465 89 T N -0.997 113.651 114.554 0.156 0.000 2.942 89 T HA 0.813 5.123 4.350 -0.068 0.000 0.289 89 T C -1.089 173.757 174.700 0.244 0.000 1.044 89 T CA -0.167 62.090 62.100 0.262 0.000 1.023 89 T CB 1.561 70.652 68.868 0.372 0.000 1.123 89 T HN 1.306 nan 8.240 nan 0.000 0.512 90 H N -0.706 118.393 119.070 0.048 0.000 3.079 90 H HA 0.587 5.102 4.556 -0.068 0.000 0.356 90 H C -1.549 173.609 175.328 -0.284 0.000 1.221 90 H CA -0.470 55.490 56.048 -0.146 0.000 1.185 90 H CB 2.062 31.685 29.762 -0.231 0.000 1.882 90 H HN 0.722 nan 8.280 nan 0.000 0.543 91 S N 3.312 118.480 115.700 -0.888 0.000 2.449 91 S HA 0.329 4.759 4.470 -0.068 0.000 0.310 91 S C -1.111 172.933 174.600 -0.928 0.000 1.096 91 S CA -0.544 57.219 58.200 -0.729 0.000 1.095 91 S CB 0.374 63.309 63.200 -0.443 0.000 1.007 91 S HN 0.501 nan 8.310 nan 0.000 0.474 92 Y N 2.455 122.531 120.300 -0.374 0.000 2.836 92 Y HA 0.504 5.012 4.550 -0.071 0.000 0.359 92 Y C 1.216 177.011 175.900 -0.175 0.000 1.060 92 Y CA 0.057 58.019 58.100 -0.230 0.000 1.161 92 Y CB 0.398 38.779 38.460 -0.132 0.000 1.225 92 Y HN 1.087 nan 8.280 nan 0.000 0.621 93 G N 0.878 109.641 108.800 -0.062 0.000 2.603 93 G HA2 -0.303 3.616 3.960 -0.068 0.000 0.245 93 G HA3 -0.303 3.616 3.960 -0.068 0.000 0.245 93 G C 0.492 175.328 174.900 -0.107 0.000 1.195 93 G CA 0.226 45.290 45.100 -0.059 0.000 0.953 93 G HN 0.408 nan 8.290 nan 0.000 0.566 94 D N 0.795 121.143 120.400 -0.087 0.000 2.340 94 D HA 0.240 4.840 4.640 -0.068 0.000 0.220 94 D C 1.022 177.210 176.300 -0.186 0.000 1.039 94 D CA 0.640 54.574 54.000 -0.109 0.000 0.866 94 D CB 0.363 41.137 40.800 -0.044 0.000 0.913 94 D HN 0.293 nan 8.370 nan 0.000 0.523 95 V N 0.740 120.535 119.914 -0.198 0.000 2.461 95 V HA 0.521 4.600 4.120 -0.068 0.000 0.275 95 V C 0.827 176.667 176.094 -0.424 0.000 1.047 95 V CA -0.607 61.518 62.300 -0.292 0.000 0.955 95 V CB 1.496 33.244 31.823 -0.125 0.000 0.988 95 V HN 0.010 nan 8.190 nan 0.000 0.471 96 G N 5.456 113.851 108.800 -0.674 0.000 2.557 96 G HA2 0.699 4.618 3.960 -0.068 0.000 0.310 96 G HA3 0.699 4.618 3.960 -0.068 0.000 0.310 96 G C -0.695 173.898 174.900 -0.512 0.000 1.328 96 G CA -0.586 43.963 45.100 -0.918 0.000 0.945 96 G HN 0.895 nan 8.290 nan 0.000 0.494 97 I N 0.580 121.060 120.570 -0.150 0.000 2.412 97 I HA 0.768 4.898 4.170 -0.068 0.000 0.296 97 I C -1.113 175.209 176.117 0.341 0.000 0.987 97 I CA -1.187 60.191 61.300 0.130 0.000 1.180 97 I CB 2.184 40.260 38.000 0.127 0.000 1.340 97 I HN 0.315 nan 8.210 nan 0.000 0.455 98 L N 7.383 128.801 121.223 0.326 0.000 2.319 98 L HA 0.601 4.900 4.340 -0.068 0.000 0.281 98 L C -0.944 175.953 176.870 0.044 0.000 1.005 98 L CA -0.562 54.397 54.840 0.198 0.000 0.828 98 L CB 1.292 43.409 42.059 0.097 0.000 1.227 98 L HN 0.653 nan 8.230 nan 0.000 0.415 99 I N 5.762 126.314 120.570 -0.029 0.000 2.354 99 I HA 0.349 4.478 4.170 -0.068 0.000 0.292 99 I C -0.598 175.303 176.117 -0.359 0.000 0.989 99 I CA -0.543 60.604 61.300 -0.254 0.000 1.188 99 I CB 1.535 39.289 38.000 -0.410 0.000 1.342 99 I HN 0.420 nan 8.210 nan 0.000 0.457 100 L N 6.315 127.307 121.223 -0.385 0.000 2.296 100 L HA 0.526 4.825 4.340 -0.068 0.000 0.286 100 L C -1.013 175.551 176.870 -0.510 0.000 1.023 100 L CA -0.465 54.173 54.840 -0.337 0.000 0.812 100 L CB 0.993 42.972 42.059 -0.133 0.000 1.223 100 L HN 0.401 nan 8.230 nan 0.000 0.421 101 F N 2.136 121.849 119.950 -0.395 0.000 2.436 101 F HA 0.535 5.017 4.527 -0.074 0.000 0.340 101 F C -0.320 175.068 175.800 -0.688 0.000 1.113 101 F CA -0.567 57.096 58.000 -0.563 0.000 1.022 101 F CB 1.166 39.732 39.000 -0.723 0.000 1.128 101 F HN 0.203 nan 8.300 nan 0.000 0.466 102 Y N 0.508 120.585 120.300 -0.373 0.000 2.462 102 Y HA 0.310 4.824 4.550 -0.060 0.000 0.346 102 Y C -0.078 175.688 175.900 -0.223 0.000 0.976 102 Y CA -1.233 56.734 58.100 -0.221 0.000 1.044 102 Y CB 1.750 40.127 38.460 -0.137 0.000 1.230 102 Y HN 0.524 nan 8.280 nan 0.000 0.455 103 E N 3.268 123.531 120.200 0.105 0.000 2.259 103 E HA 0.298 4.608 4.350 -0.068 0.000 0.281 103 E C -1.169 175.511 176.600 0.133 0.000 1.037 103 E CA -0.328 56.166 56.400 0.156 0.000 0.854 103 E CB 0.498 30.285 29.700 0.145 0.000 1.051 103 E HN 0.391 nan 8.360 nan 0.000 0.409 104 I N 7.295 127.962 120.570 0.163 0.000 2.371 104 I HA 0.091 4.220 4.170 -0.068 0.000 0.282 104 I C 0.652 176.908 176.117 0.232 0.000 1.031 104 I CA -0.134 61.271 61.300 0.176 0.000 1.180 104 I CB 0.895 39.001 38.000 0.176 0.000 1.336 104 I HN 0.763 nan 8.210 nan 0.000 0.467 105 L N 5.799 127.000 121.223 -0.037 0.000 2.298 105 L HA 0.150 4.449 4.340 -0.068 0.000 0.209 105 L C -0.089 176.588 176.870 -0.322 0.000 1.084 105 L CA 0.694 55.331 54.840 -0.338 0.000 0.816 105 L CB 0.102 41.573 42.059 -0.980 0.000 0.967 105 L HN 0.401 nan 8.230 nan 0.000 0.460 106 Y N -0.986 119.445 120.300 0.218 0.000 2.391 106 Y HA 0.429 4.937 4.550 -0.069 0.000 0.341 106 Y C -0.625 175.444 175.900 0.282 0.000 0.965 106 Y CA -1.271 56.873 58.100 0.074 0.000 1.067 106 Y CB 1.447 39.930 38.460 0.039 0.000 1.199 106 Y HN 0.051 nan 8.280 nan 0.000 0.450 107 W N 1.013 122.447 121.300 0.224 0.000 3.059 107 W HA 0.674 5.358 4.660 0.041 0.000 0.329 107 W C -2.491 174.100 176.519 0.120 0.000 1.246 107 W CA -1.553 55.881 57.345 0.148 0.000 1.190 107 W CB 0.973 30.515 29.460 0.136 0.000 1.423 107 W HN 0.173 nan 8.180 nan 0.000 0.571 108 K N 2.314 122.933 120.400 0.365 0.000 2.206 108 K HA 0.620 4.899 4.320 -0.068 0.000 0.264 108 K C 0.287 177.086 176.600 0.333 0.000 0.967 108 K CA -0.063 56.361 56.287 0.228 0.000 0.844 108 K CB 1.364 33.952 32.500 0.147 0.000 1.099 108 K HN 1.126 nan 8.250 nan 0.000 0.441 109 G N 2.090 111.050 108.800 0.267 0.000 2.698 109 G HA2 -0.169 3.750 3.960 -0.068 0.000 0.225 109 G HA3 -0.169 3.750 3.960 -0.068 0.000 0.225 109 G C -1.231 173.918 174.900 0.415 0.000 1.345 109 G CA -0.782 44.479 45.100 0.270 0.000 0.871 109 G HN 0.469 nan 8.290 nan 0.000 0.540 110 E N 0.569 120.957 120.200 0.312 0.000 2.210 110 E HA 0.549 4.858 4.350 -0.068 0.000 0.266 110 E C -2.362 174.375 176.600 0.228 0.000 0.883 110 E CA -1.651 54.957 56.400 0.347 0.000 0.761 110 E CB 1.579 31.445 29.700 0.277 0.000 1.156 110 E HN 0.331 nan 8.360 nan 0.000 0.412 111 P HA 0.049 nan 4.420 nan 0.000 0.264 111 P C -0.448 176.899 177.300 0.079 0.000 1.193 111 P CA 0.240 63.374 63.100 0.056 0.000 0.763 111 P CB 0.394 32.062 31.700 -0.053 0.000 0.810 112 R N 1.787 122.321 120.500 0.057 0.000 2.803 112 R HA 0.804 5.103 4.340 -0.068 0.000 0.276 112 R C -0.797 175.531 176.300 0.048 0.000 0.978 112 R CA -1.330 54.805 56.100 0.058 0.000 0.939 112 R CB 1.386 31.723 30.300 0.063 0.000 1.179 112 R HN 0.285 nan 8.270 nan 0.000 0.472 113 A N 2.434 125.281 122.820 0.046 0.000 2.545 113 A HA 0.125 4.405 4.320 -0.068 0.000 0.297 113 A C 0.363 177.967 177.584 0.034 0.000 1.340 113 A CA -0.283 51.788 52.037 0.057 0.000 1.016 113 A CB -0.081 18.946 19.000 0.045 0.000 1.122 113 A HN 0.870 nan 8.150 nan 0.000 0.537 114 K N 0.252 120.685 120.400 0.054 0.000 2.284 114 K HA 0.077 4.356 4.320 -0.068 0.000 0.198 114 K C 0.916 177.433 176.600 -0.140 0.000 1.048 114 K CA 0.748 57.036 56.287 0.002 0.000 0.987 114 K CB 0.183 32.742 32.500 0.099 0.000 0.800 114 K HN 0.865 nan 8.250 nan 0.000 0.486 115 H N -1.435 117.588 119.070 -0.079 0.000 2.573 115 H HA 0.115 4.631 4.556 -0.065 0.000 0.236 115 H C -0.026 175.155 175.328 -0.245 0.000 0.907 115 H CA -0.009 55.927 56.048 -0.187 0.000 1.058 115 H CB 0.580 30.183 29.762 -0.266 0.000 1.417 115 H HN 0.073 nan 8.280 nan 0.000 0.425 116 H N 2.420 121.498 119.070 0.014 0.000 2.764 116 H HA 0.024 4.528 4.556 -0.087 0.000 0.341 116 H C 1.677 176.947 175.328 -0.097 0.000 1.072 116 H CA 0.045 56.047 56.048 -0.077 0.000 1.444 116 H CB 0.931 30.629 29.762 -0.107 0.000 1.458 116 H HN 0.261 nan 8.280 nan 0.000 0.572 117 M N 1.380 120.964 119.600 -0.028 0.000 2.686 117 M HA 0.119 4.558 4.480 -0.068 0.000 0.246 117 M C 0.042 176.316 176.300 -0.043 0.000 1.096 117 M CA 1.372 56.641 55.300 -0.052 0.000 1.076 117 M CB 0.208 32.763 32.600 -0.076 0.000 1.504 117 M HN 0.481 nan 8.290 nan 0.000 0.524 118 M N 0.968 120.537 119.600 -0.053 0.000 2.471 118 M HA 0.530 4.969 4.480 -0.068 0.000 0.284 118 M C -2.270 174.044 176.300 0.022 0.000 1.203 118 M CA -0.482 54.818 55.300 0.001 0.000 0.915 118 M CB 3.064 35.693 32.600 0.048 0.000 1.734 118 M HN 0.132 nan 8.290 nan 0.000 0.485 119 L N 2.377 123.639 121.223 0.065 0.000 2.386 119 L HA 0.640 4.939 4.340 -0.068 0.000 0.271 119 L C -1.138 175.740 176.870 0.012 0.000 0.993 119 L CA -0.553 54.283 54.840 -0.006 0.000 0.819 119 L CB 2.389 44.378 42.059 -0.117 0.000 1.294 119 L HN 0.704 nan 8.230 nan 0.000 0.414 120 E N 1.683 121.838 120.200 -0.075 0.000 2.308 120 E HA 0.275 4.584 4.350 -0.068 0.000 0.275 120 E C -1.851 174.574 176.600 -0.291 0.000 0.890 120 E CA -0.636 55.678 56.400 -0.144 0.000 0.754 120 E CB 2.170 31.755 29.700 -0.191 0.000 1.207 120 E HN 0.351 nan 8.360 nan 0.000 0.426 121 W N 5.147 126.412 121.300 -0.058 0.000 2.387 121 W HA 0.351 4.969 4.660 -0.070 0.000 0.310 121 W C 0.149 176.578 176.519 -0.150 0.000 1.181 121 W CA -0.461 56.843 57.345 -0.070 0.000 1.333 121 W CB 0.267 29.704 29.460 -0.037 0.000 1.286 121 W HN 0.339 nan 8.180 nan 0.000 0.455 122 I N -0.944 119.639 120.570 0.022 0.000 2.693 122 I HA 0.512 4.641 4.170 -0.068 0.000 0.303 122 I C -0.242 175.843 176.117 -0.053 0.000 1.025 122 I CA -1.563 59.674 61.300 -0.105 0.000 1.086 122 I CB 1.428 39.310 38.000 -0.197 0.000 1.268 122 I HN 0.282 nan 8.210 nan 0.000 0.440 123 H N 4.497 123.585 119.070 0.031 0.000 3.070 123 H HA 0.086 4.602 4.556 -0.066 0.000 0.313 123 H C -1.761 173.589 175.328 0.036 0.000 0.997 123 H CA -0.675 55.395 56.048 0.037 0.000 1.438 123 H CB 0.383 30.159 29.762 0.022 0.000 1.455 123 H HN 0.478 nan 8.280 nan 0.000 0.575 124 P HA -0.210 nan 4.420 nan 0.000 0.219 124 P C 1.349 178.826 177.300 0.295 0.000 1.146 124 P CA 1.141 64.380 63.100 0.233 0.000 0.808 124 P CB 0.301 32.166 31.700 0.275 0.000 0.779 125 E N 0.532 120.835 120.200 0.170 0.000 2.209 125 E HA -0.240 4.069 4.350 -0.068 0.000 0.196 125 E C 1.948 178.586 176.600 0.063 0.000 0.993 125 E CA 1.227 57.684 56.400 0.094 0.000 0.819 125 E CB -0.612 29.086 29.700 -0.003 0.000 0.745 125 E HN 0.236 nan 8.360 nan 0.000 0.477 126 E N -0.756 119.427 120.200 -0.028 0.000 2.265 126 E HA -0.158 4.152 4.350 -0.068 0.000 0.196 126 E C 1.493 177.828 176.600 -0.441 0.000 0.996 126 E CA 0.601 56.779 56.400 -0.370 0.000 0.832 126 E CB -0.065 29.481 29.700 -0.256 0.000 0.756 126 E HN 0.224 nan 8.360 nan 0.000 0.491 127 L N 1.224 122.358 121.223 -0.149 0.000 2.197 127 L HA -0.221 4.079 4.340 -0.068 0.000 0.215 127 L C 1.927 178.759 176.870 -0.063 0.000 1.095 127 L CA 1.722 56.494 54.840 -0.112 0.000 0.764 127 L CB -0.691 41.340 42.059 -0.047 0.000 0.897 127 L HN 0.127 nan 8.230 nan 0.000 0.436 128 K N -0.834 119.569 120.400 0.006 0.000 2.209 128 K HA -0.147 4.132 4.320 -0.068 0.000 0.204 128 K C 0.809 177.466 176.600 0.096 0.000 1.048 128 K CA 1.389 57.739 56.287 0.105 0.000 0.940 128 K CB -0.081 32.519 32.500 0.166 0.000 0.729 128 K HN 0.657 nan 8.250 nan 0.000 0.451 129 H N -1.945 117.150 119.070 0.043 0.000 2.575 129 H HA 0.346 4.862 4.556 -0.065 0.000 0.256 129 H C -0.376 174.951 175.328 -0.002 0.000 1.162 129 H CA -0.846 55.215 56.048 0.023 0.000 0.969 129 H CB 0.218 29.989 29.762 0.015 0.000 1.796 129 H HN -0.235 nan 8.280 nan 0.000 0.607 130 R N 0.996 121.427 120.500 -0.114 0.000 2.540 130 R HA 0.253 4.552 4.340 -0.068 0.000 0.287 130 R C -0.378 175.953 176.300 0.052 0.000 0.980 130 R CA -0.949 55.103 56.100 -0.080 0.000 0.966 130 R CB 0.880 31.024 30.300 -0.260 0.000 1.106 130 R HN 0.336 nan 8.270 nan 0.000 0.480 131 N N 3.457 122.253 118.700 0.160 0.000 2.402 131 N HA 0.088 4.787 4.740 -0.068 0.000 0.259 131 N C -0.355 175.255 175.510 0.166 0.000 1.167 131 N CA -0.002 53.146 53.050 0.163 0.000 0.949 131 N CB -0.149 38.441 38.487 0.170 0.000 1.212 131 N HN 0.514 nan 8.380 nan 0.000 0.493 132 I N 0.070 120.700 120.570 0.099 0.000 2.910 132 I HA 0.686 4.815 4.170 -0.068 0.000 0.310 132 I C -2.424 173.739 176.117 0.078 0.000 1.043 132 I CA -2.871 58.474 61.300 0.075 0.000 1.053 132 I CB 1.709 39.722 38.000 0.022 0.000 1.242 132 I HN 0.132 nan 8.210 nan 0.000 0.452 133 P HA -0.008 nan 4.420 nan 0.000 0.264 133 P C 0.186 177.528 177.300 0.069 0.000 1.183 133 P CA 0.354 63.528 63.100 0.123 0.000 0.763 133 P CB 0.567 32.364 31.700 0.162 0.000 0.807 134 E N 4.079 124.313 120.200 0.056 0.000 2.171 134 E HA -0.250 4.059 4.350 -0.068 0.000 0.197 134 E C 1.892 178.297 176.600 -0.325 0.000 0.997 134 E CA 2.041 58.381 56.400 -0.099 0.000 0.810 134 E CB -0.727 28.936 29.700 -0.062 0.000 0.738 134 E HN 0.480 nan 8.360 nan 0.000 0.467 135 A N 0.459 123.019 122.820 -0.435 0.000 1.908 135 A HA -0.257 4.022 4.320 -0.068 0.000 0.218 135 A C 1.934 179.490 177.584 -0.047 0.000 1.181 135 A CA 1.982 53.831 52.037 -0.313 0.000 0.627 135 A CB -0.688 18.274 19.000 -0.064 0.000 0.818 135 A HN 0.307 nan 8.150 nan 0.000 0.445 136 N N -0.738 117.993 118.700 0.051 0.000 2.171 136 N HA -0.101 4.598 4.740 -0.068 0.000 0.184 136 N C 1.734 177.224 175.510 -0.033 0.000 1.021 136 N CA 1.439 54.537 53.050 0.080 0.000 0.854 136 N CB -0.460 38.151 38.487 0.208 0.000 0.994 136 N HN 0.526 nan 8.380 nan 0.000 0.426 137 R N 1.746 122.234 120.500 -0.021 0.000 2.103 137 R HA -0.002 4.297 4.340 -0.068 0.000 0.242 137 R C 1.426 177.710 176.300 -0.027 0.000 1.142 137 R CA 1.555 57.651 56.100 -0.007 0.000 0.960 137 R CB -0.130 30.184 30.300 0.024 0.000 0.858 137 R HN 0.162 nan 8.270 nan 0.000 0.439 138 K N -0.058 120.303 120.400 -0.066 0.000 2.365 138 K HA -0.014 4.265 4.320 -0.068 0.000 0.199 138 K C 1.150 177.655 176.600 -0.158 0.000 1.045 138 K CA 1.398 57.661 56.287 -0.040 0.000 0.962 138 K CB 0.089 32.564 32.500 -0.042 0.000 0.759 138 K HN 0.489 nan 8.250 nan 0.000 0.469 139 I N -2.561 117.812 120.570 -0.328 0.000 3.833 139 I HA 0.098 4.227 4.170 -0.068 0.000 0.328 139 I C 1.129 176.756 176.117 -0.818 0.000 1.554 139 I CA -0.293 60.620 61.300 -0.644 0.000 1.116 139 I CB 0.291 38.086 38.000 -0.340 0.000 1.182 139 I HN -0.208 nan 8.210 nan 0.000 0.459 140 L N 2.646 123.496 121.223 -0.621 0.000 2.081 140 L HA -0.237 4.062 4.340 -0.068 0.000 0.212 140 L C 2.862 179.420 176.870 -0.520 0.000 1.080 140 L CA 2.227 56.809 54.840 -0.431 0.000 0.754 140 L CB -0.955 41.061 42.059 -0.073 0.000 0.893 140 L HN 0.562 nan 8.230 nan 0.000 0.433 141 H N -0.747 118.012 119.070 -0.519 0.000 2.321 141 H HA -0.129 4.388 4.556 -0.065 0.000 0.300 141 H C 1.912 177.023 175.328 -0.361 0.000 1.087 141 H CA 1.503 57.085 56.048 -0.776 0.000 1.319 141 H CB -0.706 28.123 29.762 -1.555 0.000 1.379 141 H HN 0.385 nan 8.280 nan 0.000 0.501 142 K N 0.753 120.887 120.400 -0.442 0.000 2.063 142 K HA -0.054 4.225 4.320 -0.068 0.000 0.208 142 K C 2.518 178.957 176.600 -0.268 0.000 1.048 142 K CA 1.347 57.473 56.287 -0.268 0.000 0.928 142 K CB -0.021 32.313 32.500 -0.276 0.000 0.713 142 K HN 0.257 nan 8.250 nan 0.000 0.442 143 I N 0.208 120.537 120.570 -0.402 0.000 2.208 143 I HA -0.313 3.816 4.170 -0.068 0.000 0.245 143 I C 2.179 178.077 176.117 -0.366 0.000 1.097 143 I CA 1.621 62.641 61.300 -0.466 0.000 1.363 143 I CB -0.473 37.171 38.000 -0.592 0.000 1.051 143 I HN 0.173 nan 8.210 nan 0.000 0.413 144 Y N 1.035 121.222 120.300 -0.188 0.000 2.128 144 Y HA -0.336 4.174 4.550 -0.066 0.000 0.284 144 Y C 2.812 178.657 175.900 -0.091 0.000 1.154 144 Y CA 1.670 59.711 58.100 -0.098 0.000 1.149 144 Y CB -0.224 38.267 38.460 0.053 0.000 0.976 144 Y HN 0.098 nan 8.280 nan 0.000 0.505 145 K N 0.687 121.138 120.400 0.085 0.000 2.009 145 K HA -0.236 4.044 4.320 -0.068 0.000 0.210 145 K C 2.257 178.850 176.600 -0.011 0.000 1.049 145 K CA 1.459 57.765 56.287 0.032 0.000 0.929 145 K CB -0.455 32.053 32.500 0.012 0.000 0.714 145 K HN 0.222 nan 8.250 nan 0.000 0.440 146 A N 1.060 123.847 122.820 -0.055 0.000 2.032 146 A HA -0.132 4.147 4.320 -0.068 0.000 0.221 146 A C 1.905 179.455 177.584 -0.057 0.000 1.165 146 A CA 1.478 53.492 52.037 -0.038 0.000 0.645 146 A CB -0.557 18.433 19.000 -0.016 0.000 0.807 146 A HN 0.411 nan 8.150 nan 0.000 0.453 147 L N -0.886 120.254 121.223 -0.138 0.000 2.629 147 L HA 0.234 4.533 4.340 -0.068 0.000 0.230 147 L C 1.348 178.202 176.870 -0.026 0.000 1.151 147 L CA 0.285 55.042 54.840 -0.138 0.000 0.924 147 L CB -0.335 41.584 42.059 -0.234 0.000 1.137 147 L HN 0.533 nan 8.230 nan 0.000 0.457 148 G N 1.164 109.963 108.800 -0.001 0.000 2.314 148 G HA2 -0.263 3.656 3.960 -0.068 0.000 0.292 148 G HA3 -0.263 3.656 3.960 -0.068 0.000 0.292 148 G C -0.312 174.600 174.900 0.021 0.000 1.059 148 G CA 0.230 45.339 45.100 0.014 0.000 0.982 148 G HN 0.286 nan 8.290 nan 0.000 0.505 149 L N -0.980 120.266 121.223 0.037 0.000 2.341 149 L HA 0.759 5.058 4.340 -0.068 0.000 0.254 149 L C -0.248 176.643 176.870 0.034 0.000 1.040 149 L CA -1.372 53.482 54.840 0.024 0.000 0.837 149 L CB 1.782 43.858 42.059 0.028 0.000 1.425 149 L HN 0.295 nan 8.230 nan 0.000 0.414 150 E N -0.343 119.845 120.200 -0.019 0.000 2.171 150 E HA 0.054 4.363 4.350 -0.068 0.000 0.271 150 E C -0.307 176.294 176.600 0.001 0.000 0.916 150 E CA -0.718 55.695 56.400 0.022 0.000 0.774 150 E CB 1.350 31.054 29.700 0.007 0.000 1.128 150 E HN 0.654 nan 8.360 nan 0.000 0.403 151 W N 3.912 125.164 121.300 -0.080 0.000 2.848 151 W HA 0.065 4.684 4.660 -0.069 0.000 0.241 151 W C 0.580 177.049 176.519 -0.084 0.000 1.289 151 W CA 0.637 57.947 57.345 -0.058 0.000 1.396 151 W CB -0.297 29.228 29.460 0.107 0.000 1.138 151 W HN 0.905 nan 8.180 nan 0.000 0.677 152 R N 0.000 120.469 120.500 -0.052 0.000 2.786 152 R HA 0.000 4.299 4.340 -0.068 0.000 0.208 152 R CA 0.000 56.015 56.100 -0.141 0.000 0.921 152 R CB 0.000 30.174 30.300 -0.211 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535