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 3lmt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.430 55.300 0.217 0.000 0.988 1 M CB 0.000 32.744 32.600 0.240 0.000 1.302 2 R N 1.031 121.573 120.500 0.071 0.000 2.670 2 R HA 0.966 5.306 4.340 -0.000 0.000 0.289 2 R C -1.333 174.934 176.300 -0.056 0.000 0.965 2 R CA -1.011 55.002 56.100 -0.145 0.000 0.899 2 R CB 2.563 32.684 30.300 -0.299 0.000 1.173 2 R HN 1.136 nan 8.270 nan 0.000 0.456 3 V N 2.943 122.773 119.914 -0.141 0.000 2.888 3 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 3 V C -1.331 174.788 176.094 0.042 0.000 1.114 3 V CA -0.677 61.631 62.300 0.014 0.000 0.940 3 V CB 2.446 34.305 31.823 0.059 0.000 1.021 3 V HN 0.470 nan 8.190 nan 0.000 0.426 4 V N 7.715 127.745 119.914 0.194 0.000 2.357 4 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 4 V C -0.102 176.141 176.094 0.248 0.000 1.018 4 V CA -0.356 62.095 62.300 0.251 0.000 0.841 4 V CB 1.478 33.460 31.823 0.265 0.000 0.991 4 V HN 0.691 nan 8.190 nan 0.000 0.437 5 I N 5.118 125.783 120.570 0.159 0.000 2.321 5 I HA 0.428 4.597 4.170 -0.000 0.000 0.291 5 I C -0.155 176.023 176.117 0.102 0.000 0.998 5 I CA -0.423 60.942 61.300 0.108 0.000 1.227 5 I CB 1.347 39.384 38.000 0.062 0.000 1.368 5 I HN 0.449 nan 8.210 nan 0.000 0.466 6 Q N 5.939 125.797 119.800 0.098 0.000 2.316 6 Q HA 0.425 4.765 4.340 -0.000 0.000 0.264 6 Q C -0.563 175.449 176.000 0.020 0.000 0.987 6 Q CA -0.769 55.081 55.803 0.078 0.000 0.852 6 Q CB 2.842 31.664 28.738 0.140 0.000 1.287 6 Q HN 0.533 nan 8.270 nan 0.000 0.448 7 R N 1.458 121.940 120.500 -0.029 0.000 2.340 7 R HA 0.402 4.742 4.340 -0.000 0.000 0.300 7 R C -0.312 175.988 176.300 0.001 0.000 1.069 7 R CA -0.182 55.871 56.100 -0.078 0.000 0.984 7 R CB 0.506 30.656 30.300 -0.251 0.000 1.003 7 R HN 0.480 nan 8.270 nan 0.000 0.459 8 V N 1.206 121.156 119.914 0.059 0.000 3.007 8 V HA 0.406 4.526 4.120 -0.000 0.000 0.311 8 V C 0.175 176.288 176.094 0.031 0.000 1.120 8 V CA -0.882 61.441 62.300 0.039 0.000 0.980 8 V CB 2.395 34.230 31.823 0.019 0.000 1.033 8 V HN 0.792 nan 8.190 nan 0.000 0.429 9 K N 2.027 122.430 120.400 0.004 0.000 2.418 9 K HA 0.464 4.784 4.320 -0.000 0.000 0.195 9 K C 0.674 177.239 176.600 -0.058 0.000 1.035 9 K CA 0.987 57.255 56.287 -0.031 0.000 1.003 9 K CB 0.635 33.129 32.500 -0.010 0.000 0.793 9 K HN 1.216 nan 8.250 nan 0.000 0.494 10 G N 0.006 108.784 108.800 -0.038 0.000 2.355 10 G HA2 0.498 4.457 3.960 -0.000 0.000 0.296 10 G HA3 0.498 4.457 3.960 -0.000 0.000 0.296 10 G C -2.001 172.884 174.900 -0.025 0.000 1.507 10 G CA -0.377 44.699 45.100 -0.040 0.000 0.823 10 G HN 0.116 nan 8.290 nan 0.000 0.569 11 A N -0.062 122.741 122.820 -0.029 0.000 2.517 11 A HA 0.806 5.125 4.320 -0.000 0.000 0.297 11 A C -1.139 176.431 177.584 -0.023 0.000 1.050 11 A CA -0.518 51.505 52.037 -0.023 0.000 0.694 11 A CB 1.172 20.149 19.000 -0.038 0.000 1.277 11 A HN 1.042 nan 8.150 nan 0.000 0.400 12 I N 2.549 123.111 120.570 -0.013 0.000 2.410 12 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 12 I C -0.780 175.332 176.117 -0.008 0.000 1.009 12 I CA -0.427 60.867 61.300 -0.010 0.000 1.111 12 I CB 1.732 39.730 38.000 -0.004 0.000 1.262 12 I HN 0.626 nan 8.210 nan 0.000 0.443 13 L N 6.961 128.177 121.223 -0.012 0.000 2.282 13 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 13 L C -0.119 176.750 176.870 -0.002 0.000 1.033 13 L CA 0.133 54.965 54.840 -0.013 0.000 0.807 13 L CB 1.144 43.191 42.059 -0.021 0.000 1.209 13 L HN 0.730 nan 8.230 nan 0.000 0.423 14 S N 4.049 119.750 115.700 0.002 0.000 2.599 14 S HA 0.840 5.310 4.470 -0.000 0.000 0.294 14 S C -0.591 174.028 174.600 0.031 0.000 1.094 14 S CA -0.722 57.490 58.200 0.021 0.000 0.931 14 S CB 1.954 65.174 63.200 0.034 0.000 1.093 14 S HN 0.615 nan 8.310 nan 0.000 0.488 15 V N -2.611 117.335 119.914 0.054 0.000 2.914 15 V HA 0.997 5.117 4.120 -0.000 0.000 0.314 15 V C 0.431 176.591 176.094 0.110 0.000 1.084 15 V CA -0.884 61.469 62.300 0.088 0.000 0.963 15 V CB 0.764 32.627 31.823 0.066 0.000 1.025 15 V HN 1.374 nan 8.190 nan 0.000 0.432 27 L N 2.893 124.137 121.223 0.035 0.000 2.357 27 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 27 L C 0.546 177.439 176.870 0.038 0.000 1.080 27 L CA -0.489 54.381 54.840 0.050 0.000 0.803 27 L CB 1.016 43.115 42.059 0.067 0.000 1.174 27 L HN 0.427 nan 8.230 nan 0.000 0.443 28 E N 2.131 122.355 120.200 0.039 0.000 2.248 28 E HA 0.511 4.861 4.350 -0.000 0.000 0.267 28 E C -1.018 175.599 176.600 0.028 0.000 0.877 28 E CA -0.797 55.620 56.400 0.029 0.000 0.759 28 E CB 1.950 31.665 29.700 0.025 0.000 1.182 28 E HN 0.388 nan 8.360 nan 0.000 0.418 29 I N 4.382 124.964 120.570 0.020 0.000 2.598 29 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 29 I C 1.026 177.152 176.117 0.014 0.000 1.140 29 I CA 0.185 61.494 61.300 0.015 0.000 1.420 29 I CB 0.294 38.300 38.000 0.010 0.000 1.387 29 I HN 0.734 nan 8.210 nan 0.000 0.553 30 I N 0.848 121.426 120.570 0.014 0.000 4.323 30 I HA 0.334 4.504 4.170 -0.000 0.000 0.328 30 I C 0.428 176.550 176.117 0.009 0.000 1.310 30 I CA 0.141 61.450 61.300 0.015 0.000 1.186 30 I CB 0.718 38.732 38.000 0.023 0.000 1.130 30 I HN 0.365 nan 8.210 nan 0.000 0.411 31 S N 0.645 116.346 115.700 0.002 0.000 2.541 31 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 31 S C -1.209 173.382 174.600 -0.014 0.000 1.133 31 S CA -0.506 57.690 58.200 -0.006 0.000 0.876 31 S CB 2.652 65.848 63.200 -0.007 0.000 1.105 31 S HN 0.435 nan 8.310 nan 0.000 0.470 32 E N 1.835 122.022 120.200 -0.020 0.000 2.354 32 E HA 0.590 4.940 4.350 -0.000 0.000 0.283 32 E C -1.613 174.968 176.600 -0.032 0.000 0.938 32 E CA -0.617 55.768 56.400 -0.024 0.000 0.777 32 E CB 1.176 30.866 29.700 -0.018 0.000 1.222 32 E HN 0.691 nan 8.360 nan 0.000 0.423 33 I N 0.495 121.043 120.570 -0.038 0.000 2.934 33 I HA 0.586 4.756 4.170 -0.000 0.000 0.306 33 I C -0.160 175.926 176.117 -0.053 0.000 1.110 33 I CA -0.923 60.350 61.300 -0.045 0.000 1.019 33 I CB 2.056 40.026 38.000 -0.049 0.000 1.227 33 I HN 0.350 nan 8.210 nan 0.000 0.434 34 K N 2.713 123.072 120.400 -0.069 0.000 3.336 34 K HA 0.318 4.638 4.320 -0.000 0.000 0.260 34 K C -0.240 176.263 176.600 -0.162 0.000 1.053 34 K CA -0.606 55.624 56.287 -0.096 0.000 1.662 34 K CB -0.280 32.165 32.500 -0.091 0.000 2.392 34 K HN 0.607 nan 8.250 nan 0.000 0.748 35 N N 0.127 118.642 118.700 -0.309 0.000 2.454 35 N HA 0.284 5.024 4.740 -0.000 0.000 0.254 35 N C 0.292 175.487 175.510 -0.524 0.000 1.228 35 N CA 0.790 53.509 53.050 -0.553 0.000 0.900 35 N CB 0.796 38.571 38.487 -1.187 0.000 1.089 35 N HN 0.710 nan 8.380 nan 0.000 0.449 36 G N -0.232 108.467 108.800 -0.168 0.000 2.441 36 G HA2 0.220 4.180 3.960 -0.000 0.000 0.222 36 G HA3 0.220 4.180 3.960 -0.000 0.000 0.222 36 G C -1.901 173.181 174.900 0.303 0.000 1.254 36 G CA -0.857 44.338 45.100 0.159 0.000 0.959 36 G HN 0.398 nan 8.290 nan 0.000 0.474 37 L N 0.691 122.037 121.223 0.205 0.000 2.365 37 L HA 0.713 5.053 4.340 -0.000 0.000 0.273 37 L C -0.410 176.455 176.870 -0.009 0.000 1.000 37 L CA -0.836 54.073 54.840 0.114 0.000 0.819 37 L CB 2.272 44.411 42.059 0.133 0.000 1.284 37 L HN 0.624 nan 8.230 nan 0.000 0.418 38 I N 1.808 122.341 120.570 -0.061 0.000 2.359 38 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 38 I C -0.967 175.002 176.117 -0.248 0.000 0.987 38 I CA -0.167 61.010 61.300 -0.206 0.000 1.225 38 I CB 0.980 38.815 38.000 -0.275 0.000 1.366 38 I HN 0.642 nan 8.210 nan 0.000 0.466 39 C N 7.381 126.496 119.300 -0.310 0.000 2.316 39 C HA 0.437 4.896 4.460 -0.000 0.000 0.324 39 C C -0.422 174.433 174.990 -0.226 0.000 1.226 39 C CA -0.755 58.162 59.018 -0.168 0.000 1.450 39 C CB -0.263 27.447 27.740 -0.049 0.000 2.123 39 C HN 0.544 nan 8.230 nan 0.000 0.454 40 F N 3.350 123.331 119.950 0.052 0.000 2.438 40 F HA 0.398 4.925 4.527 -0.000 0.000 0.360 40 F C 0.454 176.305 175.800 0.085 0.000 1.118 40 F CA -0.206 57.825 58.000 0.051 0.000 1.164 40 F CB 0.405 39.412 39.000 0.012 0.000 1.131 40 F HN 0.399 nan 8.300 nan 0.000 0.527 41 L N 3.722 125.106 121.223 0.267 0.000 2.280 41 L HA 0.648 4.988 4.340 -0.000 0.000 0.287 41 L C 0.103 177.149 176.870 0.294 0.000 1.023 41 L CA -0.405 54.602 54.840 0.279 0.000 0.819 41 L CB 1.006 43.279 42.059 0.357 0.000 1.212 41 L HN 0.724 nan 8.230 nan 0.000 0.420 42 G N 5.920 114.878 108.800 0.264 0.000 2.368 42 G HA2 0.576 4.536 3.960 -0.000 0.000 0.320 42 G HA3 0.576 4.536 3.960 -0.000 0.000 0.320 42 G C -0.749 174.514 174.900 0.605 0.000 1.158 42 G CA -0.474 44.843 45.100 0.363 0.000 0.912 42 G HN 0.563 nan 8.290 nan 0.000 0.456 43 I N 2.732 123.670 120.570 0.613 0.000 2.321 43 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 43 I C 0.389 176.606 176.117 0.167 0.000 0.998 43 I CA -0.946 60.640 61.300 0.477 0.000 1.227 43 I CB 1.335 39.602 38.000 0.445 0.000 1.368 43 I HN 0.455 nan 8.210 nan 0.000 0.466 44 H N 6.987 125.977 119.070 -0.134 0.000 2.615 44 H HA 0.127 4.683 4.556 -0.000 0.000 0.363 44 H C 0.737 175.892 175.328 -0.288 0.000 1.148 44 H CA -0.020 55.657 56.048 -0.618 0.000 1.401 44 H CB 1.526 31.022 29.762 -0.444 0.000 1.461 44 H HN 0.715 nan 8.280 nan 0.000 0.588 45 K N 2.486 122.572 120.400 -0.523 0.000 2.209 45 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 45 K C 0.206 176.824 176.600 0.030 0.000 1.048 45 K CA 1.400 57.563 56.287 -0.206 0.000 0.940 45 K CB 0.250 32.599 32.500 -0.251 0.000 0.729 45 K HN 0.343 nan 8.250 nan 0.000 0.451 46 N N 1.591 120.516 118.700 0.375 0.000 2.320 46 N HA 0.073 4.813 4.740 -0.000 0.000 0.237 46 N C -0.943 174.646 175.510 0.131 0.000 1.129 46 N CA -0.025 53.146 53.050 0.202 0.000 0.854 46 N CB 0.303 38.898 38.487 0.180 0.000 1.083 46 N HN 0.199 nan 8.380 nan 0.000 0.504 47 D N 1.004 121.459 120.400 0.092 0.000 2.345 47 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 47 D C 0.893 177.186 176.300 -0.012 0.000 1.108 47 D CA 0.408 54.446 54.000 0.064 0.000 0.894 47 D CB 1.276 42.102 40.800 0.044 0.000 1.203 47 D HN 0.208 nan 8.370 nan 0.000 0.430 48 T N -1.310 113.339 114.554 0.158 0.000 2.938 48 T HA 0.152 4.502 4.350 -0.000 0.000 0.285 48 T C 1.157 176.153 174.700 0.494 0.000 1.028 48 T CA -0.943 61.308 62.100 0.251 0.000 1.005 48 T CB 0.992 69.964 68.868 0.174 0.000 1.157 48 T HN 0.559 nan 8.240 nan 0.000 0.550 49 W N 0.574 122.051 121.300 0.294 0.000 2.364 49 W HA -0.131 4.529 4.660 -0.000 0.000 0.281 49 W C 1.262 177.868 176.519 0.145 0.000 1.219 49 W CA 1.402 58.888 57.345 0.234 0.000 1.220 49 W CB 0.032 29.572 29.460 0.134 0.000 1.127 49 W HN 0.805 nan 8.180 nan 0.000 0.556 50 E N 0.526 120.798 120.200 0.120 0.000 2.110 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 50 E C 1.677 178.261 176.600 -0.027 0.000 0.988 50 E CA 1.720 58.118 56.400 -0.003 0.000 0.804 50 E CB -0.678 29.053 29.700 0.052 0.000 0.745 50 E HN 0.293 nan 8.360 nan 0.000 0.458 51 D N 0.025 120.462 120.400 0.061 0.000 2.117 51 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 51 D C 1.840 178.156 176.300 0.028 0.000 0.982 51 D CA 1.372 55.429 54.000 0.095 0.000 0.828 51 D CB -0.100 40.820 40.800 0.200 0.000 0.967 51 D HN 0.201 nan 8.370 nan 0.000 0.464 52 A N 1.505 124.278 122.820 -0.080 0.000 1.883 52 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 52 A C 2.449 179.722 177.584 -0.518 0.000 1.186 52 A CA 1.017 52.836 52.037 -0.363 0.000 0.624 52 A CB -0.924 17.596 19.000 -0.799 0.000 0.822 52 A HN 0.162 nan 8.150 nan 0.000 0.444 53 L N -2.289 118.545 121.223 -0.648 0.000 2.042 53 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 53 L C 2.613 179.330 176.870 -0.255 0.000 1.076 53 L CA 1.996 56.530 54.840 -0.510 0.000 0.749 53 L CB -0.712 41.083 42.059 -0.440 0.000 0.893 53 L HN 0.591 nan 8.230 nan 0.000 0.432 54 Y N 0.587 120.747 120.300 -0.233 0.000 2.128 54 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 54 Y C 2.551 178.368 175.900 -0.137 0.000 1.154 54 Y CA 1.545 59.559 58.100 -0.144 0.000 1.149 54 Y CB 0.013 38.421 38.460 -0.087 0.000 0.976 54 Y HN -0.032 nan 8.280 nan 0.000 0.505 55 I N 0.379 120.943 120.570 -0.010 0.000 2.163 55 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 55 I C 2.456 178.481 176.117 -0.153 0.000 1.085 55 I CA 1.707 62.979 61.300 -0.047 0.000 1.347 55 I CB -1.343 36.666 38.000 0.015 0.000 1.044 55 I HN 0.345 nan 8.210 nan 0.000 0.408 56 I N 0.248 120.604 120.570 -0.356 0.000 2.163 56 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 56 I C 2.837 178.781 176.117 -0.288 0.000 1.085 56 I CA 1.399 62.343 61.300 -0.594 0.000 1.347 56 I CB -0.467 36.980 38.000 -0.921 0.000 1.044 56 I HN 0.217 nan 8.210 nan 0.000 0.408 57 R N 1.211 121.541 120.500 -0.283 0.000 2.081 57 R HA -0.182 4.157 4.340 -0.000 0.000 0.235 57 R C 2.337 178.515 176.300 -0.203 0.000 1.131 57 R CA 1.389 57.354 56.100 -0.224 0.000 0.960 57 R CB -0.002 30.153 30.300 -0.242 0.000 0.856 57 R HN 0.118 nan 8.270 nan 0.000 0.436 58 K N 0.412 120.643 120.400 -0.282 0.000 2.026 58 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 58 K C 2.202 178.763 176.600 -0.065 0.000 1.048 58 K CA 1.445 57.596 56.287 -0.226 0.000 0.929 58 K CB -0.788 31.527 32.500 -0.309 0.000 0.713 58 K HN 0.305 nan 8.250 nan 0.000 0.439 59 C N 0.982 120.292 119.300 0.016 0.000 2.413 59 C HA -0.084 4.376 4.460 -0.000 0.000 0.276 59 C C 2.763 177.831 174.990 0.129 0.000 1.248 59 C CA 0.644 59.739 59.018 0.128 0.000 1.742 59 C CB -0.941 26.984 27.740 0.308 0.000 2.017 59 C HN 0.371 nan 8.230 nan 0.000 0.481 60 L N 0.431 121.716 121.223 0.103 0.000 2.341 60 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 60 L C 1.914 178.770 176.870 -0.024 0.000 1.115 60 L CA 1.042 55.899 54.840 0.029 0.000 0.820 60 L CB -0.458 41.603 42.059 0.003 0.000 0.944 60 L HN 0.485 nan 8.230 nan 0.000 0.452 61 N N -0.645 118.045 118.700 -0.017 0.000 2.210 61 N HA 0.184 4.924 4.740 -0.000 0.000 0.203 61 N C 0.434 175.956 175.510 0.019 0.000 1.175 61 N CA -0.065 52.972 53.050 -0.021 0.000 0.894 61 N CB 0.939 39.392 38.487 -0.056 0.000 1.041 61 N HN 0.184 nan 8.380 nan 0.000 0.506 62 L N 2.687 123.929 121.223 0.032 0.000 2.615 62 L HA 0.045 4.385 4.340 -0.000 0.000 0.271 62 L C 0.429 177.379 176.870 0.135 0.000 1.183 62 L CA 0.242 55.114 54.840 0.053 0.000 0.933 62 L CB 0.162 42.238 42.059 0.028 0.000 1.199 62 L HN -0.167 nan 8.230 nan 0.000 0.487 63 R N 5.716 126.307 120.500 0.152 0.000 2.609 63 R HA 0.117 4.457 4.340 -0.000 0.000 0.271 63 R C 0.442 176.935 176.300 0.322 0.000 1.403 63 R CA -0.015 56.225 56.100 0.233 0.000 1.138 63 R CB 0.016 30.433 30.300 0.194 0.000 1.142 63 R HN 0.665 nan 8.270 nan 0.000 0.559 64 L N 0.705 122.075 121.223 0.246 0.000 2.640 64 L HA 0.263 4.603 4.340 -0.000 0.000 0.230 64 L C 0.207 176.894 176.870 -0.304 0.000 1.123 64 L CA -0.120 54.736 54.840 0.026 0.000 0.900 64 L CB 0.171 42.026 42.059 -0.340 0.000 1.146 64 L HN 0.457 nan 8.230 nan 0.000 0.484 65 W N 0.693 122.004 121.300 0.019 0.000 2.689 65 W HA 0.341 5.001 4.660 0.000 0.000 0.340 65 W C -0.372 176.066 176.519 -0.135 0.000 1.060 65 W CA -0.861 56.447 57.345 -0.061 0.000 1.218 65 W CB 1.509 30.973 29.460 0.006 0.000 1.410 65 W HN -0.092 nan 8.180 nan 0.000 0.528 66 N N 2.367 121.084 118.700 0.028 0.000 2.488 66 N HA 0.025 4.765 4.740 -0.000 0.000 0.274 66 N C -0.549 174.980 175.510 0.031 0.000 1.111 66 N CA -0.003 53.019 53.050 -0.045 0.000 0.974 66 N CB 0.777 39.191 38.487 -0.121 0.000 1.089 66 N HN 0.297 nan 8.380 nan 0.000 0.465 67 N N 1.382 120.088 118.700 0.009 0.000 2.518 67 N HA 0.116 4.856 4.740 -0.000 0.000 0.254 67 N C -1.171 174.333 175.510 -0.010 0.000 0.979 67 N CA -0.550 52.500 53.050 -0.000 0.000 0.930 67 N CB 0.577 39.061 38.487 -0.005 0.000 1.152 67 N HN 0.234 nan 8.380 nan 0.000 0.505 68 D N 2.304 122.697 120.400 -0.011 0.000 2.419 68 D HA 0.067 4.707 4.640 -0.000 0.000 0.236 68 D C 0.575 176.867 176.300 -0.014 0.000 1.165 68 D CA 0.755 54.746 54.000 -0.016 0.000 0.882 68 D CB 0.445 41.237 40.800 -0.013 0.000 1.201 68 D HN 0.638 nan 8.370 nan 0.000 0.443 69 N N -0.258 118.432 118.700 -0.017 0.000 2.946 69 N HA -0.194 4.546 4.740 -0.000 0.000 0.207 69 N C -0.599 174.905 175.510 -0.009 0.000 0.906 69 N CA 1.232 54.275 53.050 -0.011 0.000 1.035 69 N CB -0.665 37.819 38.487 -0.005 0.000 0.998 69 N HN 0.363 nan 8.380 nan 0.000 0.595 70 K N 0.320 120.711 120.400 -0.014 0.000 2.267 70 K HA 0.684 5.004 4.320 -0.000 0.000 0.246 70 K C -0.199 176.374 176.600 -0.045 0.000 0.954 70 K CA -0.346 55.937 56.287 -0.007 0.000 0.824 70 K CB 1.877 34.383 32.500 0.010 0.000 1.167 70 K HN 0.194 nan 8.250 nan 0.000 0.431 71 T N -2.208 112.320 114.554 -0.045 0.000 2.893 71 T HA 0.427 4.777 4.350 -0.000 0.000 0.291 71 T C -0.820 173.823 174.700 -0.095 0.000 1.028 71 T CA -0.983 60.988 62.100 -0.215 0.000 0.995 71 T CB 0.308 69.014 68.868 -0.269 0.000 1.051 71 T HN 0.752 nan 8.240 nan 0.000 0.470 72 W N 0.690 122.005 121.300 0.024 0.000 6.111 72 W HA -0.169 4.491 4.660 -0.000 0.000 0.409 72 W C 0.386 176.928 176.519 0.039 0.000 1.586 72 W CA 0.747 58.104 57.345 0.020 0.000 1.027 72 W CB -1.792 27.670 29.460 0.002 0.000 2.784 72 W HN 0.991 nan 8.180 nan 0.000 1.485 73 D N -0.133 120.354 120.400 0.144 0.000 2.525 73 D HA 0.040 4.680 4.640 -0.000 0.000 0.248 73 D C 1.036 177.402 176.300 0.110 0.000 1.000 73 D CA 0.885 54.950 54.000 0.109 0.000 0.923 73 D CB 0.374 41.205 40.800 0.052 0.000 1.101 73 D HN -0.197 nan 8.370 nan 0.000 0.493 74 K N 0.989 121.477 120.400 0.146 0.000 2.203 74 K HA 0.343 4.663 4.320 -0.000 0.000 0.251 74 K C -0.305 176.448 176.600 0.255 0.000 0.944 74 K CA -0.672 55.689 56.287 0.123 0.000 0.829 74 K CB 1.738 34.261 32.500 0.038 0.000 1.125 74 K HN 0.236 nan 8.250 nan 0.000 0.430 75 N N -1.073 117.715 118.700 0.147 0.000 2.643 75 N HA 0.115 4.855 4.740 -0.000 0.000 0.305 75 N C 0.720 176.273 175.510 0.072 0.000 1.283 75 N CA -0.733 52.456 53.050 0.233 0.000 0.946 75 N CB -0.087 38.461 38.487 0.102 0.000 1.149 75 N HN 0.119 nan 8.380 nan 0.000 0.600 76 V N -0.325 119.669 119.914 0.133 0.000 2.548 76 V HA -0.057 4.063 4.120 -0.000 0.000 0.249 76 V C 1.846 177.788 176.094 -0.253 0.000 1.055 76 V CA 1.672 63.933 62.300 -0.064 0.000 1.065 76 V CB -0.753 31.189 31.823 0.199 0.000 0.681 76 V HN 0.645 nan 8.190 nan 0.000 0.462 77 K N -0.389 119.803 120.400 -0.347 0.000 2.062 77 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 77 K C 1.832 178.296 176.600 -0.226 0.000 1.051 77 K CA 1.523 57.553 56.287 -0.429 0.000 0.941 77 K CB -0.249 31.954 32.500 -0.494 0.000 0.719 77 K HN 0.458 nan 8.250 nan 0.000 0.440 78 D N 1.062 121.327 120.400 -0.225 0.000 2.182 78 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 78 D C 1.534 177.657 176.300 -0.295 0.000 0.986 78 D CA 1.120 55.000 54.000 -0.200 0.000 0.847 78 D CB 0.054 40.759 40.800 -0.159 0.000 0.942 78 D HN 0.205 nan 8.370 nan 0.000 0.467 79 L N 0.146 121.060 121.223 -0.515 0.000 2.607 79 L HA 0.116 4.456 4.340 -0.000 0.000 0.228 79 L C 0.105 176.588 176.870 -0.643 0.000 1.123 79 L CA -0.111 54.235 54.840 -0.823 0.000 0.890 79 L CB -0.143 40.871 42.059 -1.740 0.000 1.103 79 L HN -0.078 nan 8.230 nan 0.000 0.468 80 N N -0.620 117.912 118.700 -0.280 0.000 2.735 80 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 80 N C -0.475 175.118 175.510 0.138 0.000 1.083 80 N CA 0.821 53.865 53.050 -0.010 0.000 0.703 80 N CB -1.126 37.349 38.487 -0.020 0.000 1.005 80 N HN 0.233 nan 8.380 nan 0.000 0.550 81 Y N 1.079 121.355 120.300 -0.041 0.000 2.340 81 Y HA 0.379 4.929 4.550 -0.000 0.000 0.327 81 Y C 1.420 177.369 175.900 0.081 0.000 1.321 81 Y CA -0.687 57.372 58.100 -0.068 0.000 1.433 81 Y CB 0.625 38.924 38.460 -0.267 0.000 1.373 81 Y HN 0.004 nan 8.280 nan 0.000 0.538 82 E N 0.264 120.580 120.200 0.193 0.000 2.232 82 E HA 0.619 4.969 4.350 -0.000 0.000 0.264 82 E C -1.556 175.105 176.600 0.101 0.000 0.973 82 E CA -0.837 55.632 56.400 0.115 0.000 0.849 82 E CB 1.610 31.318 29.700 0.014 0.000 1.198 82 E HN 0.211 nan 8.360 nan 0.000 0.407 83 L N 1.492 122.733 121.223 0.028 0.000 2.386 83 L HA 0.392 4.732 4.340 -0.000 0.000 0.271 83 L C -1.357 175.435 176.870 -0.130 0.000 0.993 83 L CA -0.639 54.164 54.840 -0.061 0.000 0.819 83 L CB 1.481 43.444 42.059 -0.160 0.000 1.294 83 L HN 0.330 nan 8.230 nan 0.000 0.414 84 L N 4.719 125.857 121.223 -0.143 0.000 2.298 84 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 84 L C -0.996 175.755 176.870 -0.198 0.000 1.013 84 L CA -0.206 54.543 54.840 -0.152 0.000 0.824 84 L CB 0.849 42.827 42.059 -0.135 0.000 1.221 84 L HN 0.302 nan 8.230 nan 0.000 0.418 85 I N 6.687 127.159 120.570 -0.164 0.000 2.312 85 I HA 0.380 4.549 4.170 -0.000 0.000 0.290 85 I C -0.319 175.839 176.117 0.070 0.000 1.008 85 I CA -0.581 60.663 61.300 -0.094 0.000 1.226 85 I CB 1.350 39.276 38.000 -0.123 0.000 1.371 85 I HN 0.226 nan 8.210 nan 0.000 0.468 86 V N 5.472 125.393 119.914 0.011 0.000 2.409 86 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 86 V C 0.503 176.681 176.094 0.140 0.000 1.020 86 V CA -0.750 61.581 62.300 0.051 0.000 0.848 86 V CB 1.750 33.524 31.823 -0.082 0.000 0.990 86 V HN 0.886 nan 8.190 nan 0.000 0.430 87 S N 3.752 119.482 115.700 0.050 0.000 2.562 87 S HA 0.442 4.912 4.470 -0.000 0.000 0.281 87 S C -0.249 174.356 174.600 0.009 0.000 1.333 87 S CA -0.388 57.822 58.200 0.017 0.000 1.052 87 S CB 1.188 64.218 63.200 -0.284 0.000 0.884 87 S HN 0.780 nan 8.310 nan 0.000 0.506 88 Q N 1.631 121.489 119.800 0.097 0.000 3.147 88 Q HA 0.318 4.658 4.340 -0.000 0.000 0.224 88 Q C -0.185 175.819 176.000 0.007 0.000 0.901 88 Q CA -0.706 55.107 55.803 0.017 0.000 0.729 88 Q CB -0.020 28.778 28.738 0.099 0.000 1.363 88 Q HN 0.747 nan 8.270 nan 0.000 0.467 89 F N 0.641 120.577 119.950 -0.022 0.000 2.293 89 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 89 F C 1.583 177.429 175.800 0.077 0.000 1.086 89 F CA 1.395 59.425 58.000 0.050 0.000 1.375 89 F CB -0.740 38.214 39.000 -0.076 0.000 1.045 89 F HN 0.414 nan 8.300 nan 0.000 0.516 90 T N -0.948 113.053 114.554 -0.923 0.000 2.977 90 T HA -0.126 4.223 4.350 -0.000 0.000 0.271 90 T C 1.762 176.433 174.700 -0.047 0.000 1.105 90 T CA 1.305 63.080 62.100 -0.542 0.000 1.116 90 T CB -1.072 67.424 68.868 -0.619 0.000 0.878 90 T HN 0.533 nan 8.240 nan 0.000 0.509 91 L N -0.971 120.198 121.223 -0.089 0.000 2.450 91 L HA 0.113 4.453 4.340 -0.000 0.000 0.224 91 L C 1.222 177.937 176.870 -0.260 0.000 1.149 91 L CA 0.913 55.660 54.840 -0.155 0.000 0.816 91 L CB -0.418 41.522 42.059 -0.198 0.000 0.932 91 L HN 0.271 nan 8.230 nan 0.000 0.449 92 F N -0.632 119.440 119.950 0.204 0.000 2.647 92 F HA 0.272 4.799 4.527 -0.000 0.000 0.300 92 F C 1.581 177.537 175.800 0.260 0.000 1.106 92 F CA -0.699 57.435 58.000 0.223 0.000 1.313 92 F CB -0.030 39.094 39.000 0.206 0.000 1.007 92 F HN -0.144 nan 8.300 nan 0.000 0.536 93 G N 1.724 110.772 108.800 0.412 0.000 2.367 93 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.282 93 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.282 93 G C 0.055 174.928 174.900 -0.044 0.000 1.140 93 G CA -0.311 44.831 45.100 0.070 0.000 1.088 93 G HN 0.177 nan 8.290 nan 0.000 0.431 94 N N 1.724 120.375 118.700 -0.082 0.000 2.475 94 N HA 0.065 4.805 4.740 -0.000 0.000 0.267 94 N C 0.965 176.419 175.510 -0.094 0.000 1.169 94 N CA 0.495 53.522 53.050 -0.039 0.000 0.947 94 N CB 0.952 39.443 38.487 0.006 0.000 1.061 94 N HN 0.429 nan 8.380 nan 0.000 0.466 95 T N 0.075 114.594 114.554 -0.057 0.000 3.231 95 T HA 0.225 4.575 4.350 -0.000 0.000 0.292 95 T C 1.121 175.799 174.700 -0.036 0.000 1.001 95 T CA -0.355 61.710 62.100 -0.059 0.000 0.920 95 T CB 0.135 68.971 68.868 -0.054 0.000 1.140 95 T HN 0.408 nan 8.240 nan 0.000 0.525 96 K N 1.620 122.006 120.400 -0.024 0.000 2.209 96 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 96 K C 1.539 178.130 176.600 -0.015 0.000 1.048 96 K CA 1.371 57.650 56.287 -0.014 0.000 0.940 96 K CB -0.064 32.435 32.500 -0.002 0.000 0.729 96 K HN 0.480 nan 8.250 nan 0.000 0.451 97 K N 1.128 121.516 120.400 -0.020 0.000 3.271 97 K HA 0.408 4.727 4.320 -0.000 0.000 0.192 97 K C -0.187 176.402 176.600 -0.020 0.000 1.108 97 K CA 0.055 56.332 56.287 -0.017 0.000 0.902 97 K CB 0.779 33.271 32.500 -0.013 0.000 0.889 97 K HN 0.336 nan 8.250 nan 0.000 0.520 98 G N 0.213 109.000 108.800 -0.021 0.000 2.361 98 G HA2 0.031 3.991 3.960 -0.000 0.000 0.331 98 G HA3 0.031 3.991 3.960 -0.000 0.000 0.331 98 G C -0.735 174.151 174.900 -0.024 0.000 1.324 98 G CA -0.336 44.752 45.100 -0.020 0.000 0.984 98 G HN 0.152 nan 8.290 nan 0.000 0.586 99 N N -0.202 118.487 118.700 -0.019 0.000 2.236 99 N HA 0.093 4.833 4.740 -0.000 0.000 0.196 99 N C 0.165 175.665 175.510 -0.018 0.000 1.114 99 N CA 0.301 53.341 53.050 -0.018 0.000 0.859 99 N CB 0.763 39.244 38.487 -0.010 0.000 0.982 99 N HN 0.455 nan 8.380 nan 0.000 0.493 100 K N 2.042 122.427 120.400 -0.025 0.000 2.389 100 K HA 0.334 4.654 4.320 -0.000 0.000 0.261 100 K C -2.607 173.941 176.600 -0.087 0.000 1.014 100 K CA -1.714 54.559 56.287 -0.023 0.000 0.920 100 K CB 1.332 33.830 32.500 -0.004 0.000 1.149 100 K HN -0.167 nan 8.250 nan 0.000 0.444 101 P HA -0.062 nan 4.420 nan 0.000 0.265 101 P C -1.161 175.771 177.300 -0.615 0.000 1.187 101 P CA 0.152 63.026 63.100 -0.377 0.000 0.766 101 P CB 0.488 31.983 31.700 -0.342 0.000 0.820 102 D N 1.479 121.479 120.400 -0.666 0.000 2.646 102 D HA 0.212 4.851 4.640 -0.000 0.000 0.245 102 D C -1.211 174.738 176.300 -0.584 0.000 1.099 102 D CA -0.599 53.080 54.000 -0.534 0.000 0.849 102 D CB 0.938 41.695 40.800 -0.070 0.000 1.448 102 D HN 0.147 nan 8.370 nan 0.000 0.489 103 F N 1.320 121.301 119.950 0.051 0.000 2.798 103 F HA 0.272 4.799 4.527 -0.000 0.000 0.333 103 F C 1.019 176.766 175.800 -0.089 0.000 1.324 103 F CA -0.644 57.403 58.000 0.078 0.000 1.183 103 F CB 0.283 39.421 39.000 0.230 0.000 1.132 103 F HN 0.399 nan 8.300 nan 0.000 0.521 104 H N -0.740 118.403 119.070 0.122 0.000 2.548 104 H HA 0.074 4.630 4.556 -0.000 0.000 0.268 104 H C 1.819 177.119 175.328 -0.046 0.000 0.975 104 H CA 0.623 56.694 56.048 0.038 0.000 1.195 104 H CB 0.424 30.193 29.762 0.012 0.000 1.397 104 H HN 0.228 nan 8.280 nan 0.000 0.572 105 L N 0.338 121.576 121.223 0.026 0.000 2.341 105 L HA 0.199 4.539 4.340 -0.000 0.000 0.214 105 L C 1.147 177.669 176.870 -0.580 0.000 1.115 105 L CA 0.331 54.993 54.840 -0.296 0.000 0.820 105 L CB -0.922 41.036 42.059 -0.168 0.000 0.944 105 L HN 0.135 nan 8.230 nan 0.000 0.452 106 A N 0.399 123.096 122.820 -0.205 0.000 2.511 106 A HA 0.050 4.369 4.320 -0.000 0.000 0.242 106 A C 0.708 178.195 177.584 -0.163 0.000 1.069 106 A CA -0.104 51.855 52.037 -0.132 0.000 0.763 106 A CB -0.242 18.886 19.000 0.212 0.000 1.001 106 A HN 0.210 nan 8.150 nan 0.000 0.498 107 K N 1.677 121.993 120.400 -0.140 0.000 2.436 107 K HA 0.007 4.326 4.320 -0.000 0.000 0.275 107 K C 0.606 177.185 176.600 -0.034 0.000 0.999 107 K CA -0.198 56.037 56.287 -0.086 0.000 0.980 107 K CB 0.417 32.897 32.500 -0.033 0.000 0.919 107 K HN 0.826 nan 8.250 nan 0.000 0.484 108 E N 4.671 124.849 120.200 -0.036 0.000 2.481 108 E HA -0.070 4.280 4.350 -0.000 0.000 0.263 108 E C -1.919 174.696 176.600 0.024 0.000 0.992 108 E CA -1.132 55.253 56.400 -0.024 0.000 0.938 108 E CB 0.794 30.485 29.700 -0.016 0.000 0.933 108 E HN 0.414 nan 8.360 nan 0.000 0.453 109 P HA -0.177 nan 4.420 nan 0.000 0.215 109 P C 0.795 178.183 177.300 0.147 0.000 1.163 109 P CA 1.530 64.703 63.100 0.123 0.000 0.894 109 P CB 0.164 31.897 31.700 0.056 0.000 0.791 110 N N -0.440 118.303 118.700 0.071 0.000 2.188 110 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 110 N C 1.592 177.120 175.510 0.030 0.000 1.018 110 N CA 1.232 54.307 53.050 0.041 0.000 0.858 110 N CB -0.499 38.004 38.487 0.026 0.000 0.989 110 N HN 0.409 nan 8.380 nan 0.000 0.426 111 E N 1.098 121.323 120.200 0.042 0.000 2.107 111 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 111 E C 2.052 178.712 176.600 0.101 0.000 0.982 111 E CA 0.796 57.226 56.400 0.051 0.000 0.809 111 E CB -0.070 29.643 29.700 0.023 0.000 0.756 111 E HN 0.301 nan 8.360 nan 0.000 0.459 112 A N 1.684 124.581 122.820 0.129 0.000 1.877 112 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 112 A C 2.212 179.875 177.584 0.132 0.000 1.186 112 A CA 1.179 53.362 52.037 0.243 0.000 0.620 112 A CB -0.634 18.588 19.000 0.370 0.000 0.822 112 A HN 0.241 nan 8.150 nan 0.000 0.443 113 L N 0.338 121.433 121.223 -0.213 0.000 2.012 113 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 113 L C 2.529 179.299 176.870 -0.167 0.000 1.073 113 L CA 2.206 56.651 54.840 -0.658 0.000 0.748 113 L CB -0.753 40.926 42.059 -0.634 0.000 0.891 113 L HN 0.301 nan 8.230 nan 0.000 0.431 114 I N -1.072 119.485 120.570 -0.021 0.000 2.127 114 I HA -0.294 3.875 4.170 -0.000 0.000 0.241 114 I C 2.415 178.620 176.117 0.147 0.000 1.075 114 I CA 1.590 62.920 61.300 0.051 0.000 1.334 114 I CB -1.617 36.422 38.000 0.064 0.000 1.040 114 I HN 0.466 nan 8.210 nan 0.000 0.405 115 F N 0.412 120.409 119.950 0.077 0.000 2.065 115 F HA -0.291 4.235 4.527 -0.000 0.000 0.298 115 F C 2.452 178.384 175.800 0.220 0.000 1.112 115 F CA 2.200 60.300 58.000 0.167 0.000 1.212 115 F CB -0.990 38.129 39.000 0.198 0.000 0.975 115 F HN 0.237 nan 8.300 nan 0.000 0.476 116 Y N 1.304 121.709 120.300 0.174 0.000 2.165 116 Y HA -0.303 4.246 4.550 -0.000 0.000 0.286 116 Y C 2.336 178.265 175.900 0.049 0.000 1.155 116 Y CA 2.248 60.418 58.100 0.117 0.000 1.164 116 Y CB -0.801 37.745 38.460 0.144 0.000 0.978 116 Y HN 0.058 nan 8.280 nan 0.000 0.513 117 N N 0.416 119.146 118.700 0.050 0.000 2.223 117 N HA -0.154 4.585 4.740 -0.000 0.000 0.185 117 N C 1.671 177.147 175.510 -0.057 0.000 1.016 117 N CA 1.382 54.414 53.050 -0.030 0.000 0.863 117 N CB -0.259 38.235 38.487 0.012 0.000 0.983 117 N HN 0.452 nan 8.380 nan 0.000 0.429 118 K N 0.768 121.141 120.400 -0.045 0.000 2.057 118 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 118 K C 2.071 178.722 176.600 0.085 0.000 1.049 118 K CA 0.693 56.959 56.287 -0.035 0.000 0.931 118 K CB -0.131 32.289 32.500 -0.133 0.000 0.714 118 K HN 0.225 nan 8.250 nan 0.000 0.440 119 I N 1.249 121.804 120.570 -0.025 0.000 2.179 119 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 119 I C 2.203 178.318 176.117 -0.003 0.000 1.088 119 I CA 0.922 62.166 61.300 -0.095 0.000 1.357 119 I CB -0.333 37.548 38.000 -0.199 0.000 1.051 119 I HN 0.089 nan 8.210 nan 0.000 0.409 120 I N 0.715 121.246 120.570 -0.066 0.000 2.286 120 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 120 I C 2.138 178.309 176.117 0.090 0.000 1.115 120 I CA 1.616 62.932 61.300 0.027 0.000 1.392 120 I CB -1.362 36.558 38.000 -0.132 0.000 1.065 120 I HN 0.249 nan 8.210 nan 0.000 0.418 121 D N 0.540 120.967 120.400 0.044 0.000 2.117 121 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 121 D C 2.134 178.484 176.300 0.084 0.000 0.987 121 D CA 1.122 55.153 54.000 0.052 0.000 0.829 121 D CB -0.038 40.775 40.800 0.022 0.000 0.961 121 D HN 0.275 nan 8.370 nan 0.000 0.460 122 E N -0.180 120.078 120.200 0.095 0.000 2.106 122 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 122 E C 1.850 178.463 176.600 0.021 0.000 0.984 122 E CA 0.636 57.077 56.400 0.069 0.000 0.806 122 E CB -0.400 29.354 29.700 0.090 0.000 0.750 122 E HN 0.136 nan 8.360 nan 0.000 0.458 123 F N 1.132 121.086 119.950 0.006 0.000 2.091 123 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 123 F C 2.139 177.975 175.800 0.059 0.000 1.103 123 F CA 1.712 59.725 58.000 0.021 0.000 1.228 123 F CB -0.279 38.719 39.000 -0.003 0.000 0.984 123 F HN 0.032 nan 8.300 nan 0.000 0.477 124 K N -0.143 120.396 120.400 0.232 0.000 2.057 124 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 124 K C 2.115 178.777 176.600 0.104 0.000 1.050 124 K CA 1.372 57.733 56.287 0.124 0.000 0.935 124 K CB -0.277 32.261 32.500 0.062 0.000 0.715 124 K HN 0.127 nan 8.250 nan 0.000 0.439 125 K N 1.359 121.814 120.400 0.091 0.000 2.152 125 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 125 K C 1.728 178.379 176.600 0.086 0.000 1.048 125 K CA 1.482 57.812 56.287 0.071 0.000 0.933 125 K CB 0.150 32.686 32.500 0.059 0.000 0.721 125 K HN 0.186 nan 8.250 nan 0.000 0.447 126 Q N -1.456 118.408 119.800 0.108 0.000 2.392 126 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 126 Q C 0.485 176.601 176.000 0.194 0.000 0.917 126 Q CA 0.264 56.128 55.803 0.103 0.000 0.939 126 Q CB 0.432 29.194 28.738 0.039 0.000 1.063 126 Q HN 0.316 nan 8.270 nan 0.000 0.516 127 Y N -0.254 120.083 120.300 0.062 0.000 2.811 127 Y HA 0.358 4.908 4.550 -0.000 0.000 0.117 127 Y C -0.882 175.040 175.900 0.037 0.000 0.894 127 Y CA -0.345 57.788 58.100 0.055 0.000 1.862 127 Y CB 0.683 39.195 38.460 0.087 0.000 1.207 127 Y HN -0.082 nan 8.280 nan 0.000 0.259 128 N N 0.701 119.334 118.700 -0.112 0.000 2.554 128 N HA 0.175 4.915 4.740 -0.000 0.000 0.271 128 N C -0.903 174.481 175.510 -0.209 0.000 1.081 128 N CA -0.004 52.895 53.050 -0.252 0.000 0.994 128 N CB 1.198 39.373 38.487 -0.520 0.000 1.641 128 N HN 0.262 nan 8.380 nan 0.000 0.511 129 D N 1.234 121.570 120.400 -0.106 0.000 2.239 129 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 129 D C 0.411 176.652 176.300 -0.099 0.000 0.993 129 D CA 1.455 55.411 54.000 -0.073 0.000 0.874 129 D CB 0.255 41.028 40.800 -0.046 0.000 0.922 129 D HN 0.635 nan 8.370 nan 0.000 0.464 130 D N -1.185 119.130 120.400 -0.141 0.000 2.350 130 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 130 D C 1.203 177.408 176.300 -0.158 0.000 1.031 130 D CA 0.344 54.269 54.000 -0.125 0.000 0.861 130 D CB 0.350 41.087 40.800 -0.106 0.000 0.926 130 D HN -0.114 nan 8.370 nan 0.000 0.520 131 K N -0.049 120.198 120.400 -0.255 0.000 2.374 131 K HA 0.175 4.494 4.320 -0.000 0.000 0.196 131 K C -0.077 176.438 176.600 -0.142 0.000 1.023 131 K CA 0.026 56.156 56.287 -0.263 0.000 1.103 131 K CB 1.399 33.502 32.500 -0.662 0.000 0.848 131 K HN 0.148 nan 8.250 nan 0.000 0.528 132 I N 2.798 123.293 120.570 -0.125 0.000 2.354 132 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 132 I C -0.005 176.060 176.117 -0.086 0.000 1.007 132 I CA -0.774 60.460 61.300 -0.110 0.000 1.167 132 I CB 1.143 39.092 38.000 -0.086 0.000 1.320 132 I HN -0.256 nan 8.210 nan 0.000 0.458 133 K N 7.194 127.542 120.400 -0.088 0.000 2.166 133 K HA 0.757 5.076 4.320 -0.000 0.000 0.245 133 K C -0.239 176.338 176.600 -0.039 0.000 0.967 133 K CA -0.641 55.615 56.287 -0.052 0.000 0.863 133 K CB 2.920 35.392 32.500 -0.046 0.000 1.107 133 K HN 0.676 nan 8.250 nan 0.000 0.436 134 I N -3.452 117.127 120.570 0.014 0.000 3.264 134 I HA 0.698 4.868 4.170 -0.000 0.000 0.315 134 I C 0.176 176.340 176.117 0.078 0.000 1.154 134 I CA -1.122 60.227 61.300 0.082 0.000 0.962 134 I CB 2.009 40.113 38.000 0.174 0.000 1.265 134 I HN 0.524 nan 8.210 nan 0.000 0.463 135 G N 0.915 109.780 108.800 0.108 0.000 2.606 135 G HA2 0.384 4.344 3.960 -0.000 0.000 0.262 135 G HA3 0.384 4.344 3.960 -0.000 0.000 0.262 135 G C -1.064 173.890 174.900 0.090 0.000 1.394 135 G CA -0.751 44.385 45.100 0.060 0.000 1.044 135 G HN 0.746 nan 8.290 nan 0.000 0.553 136 K N 0.233 120.667 120.400 0.057 0.000 2.354 136 K HA 0.288 4.607 4.320 -0.000 0.000 0.257 136 K C -0.815 175.834 176.600 0.081 0.000 1.062 136 K CA -0.657 55.681 56.287 0.084 0.000 0.971 136 K CB 0.299 32.836 32.500 0.061 0.000 1.305 136 K HN 0.279 nan 8.250 nan 0.000 0.449 137 F N 3.093 123.024 119.950 -0.031 0.000 2.623 137 F HA 0.054 4.581 4.527 -0.000 0.000 0.383 137 F C 1.379 177.151 175.800 -0.046 0.000 1.077 137 F CA 2.154 60.093 58.000 -0.100 0.000 1.268 137 F CB 0.495 39.420 39.000 -0.125 0.000 1.053 137 F HN 0.913 nan 8.300 nan 0.000 0.571 138 G N 3.687 112.164 108.800 -0.538 0.000 2.184 138 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 138 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 138 G C 0.011 174.859 174.900 -0.087 0.000 0.975 138 G CA 0.205 45.130 45.100 -0.292 0.000 0.642 138 G HN 0.740 nan 8.290 nan 0.000 0.536 139 N N -0.833 117.837 118.700 -0.051 0.000 2.430 139 N HA 0.450 5.190 4.740 -0.000 0.000 0.298 139 N C -0.428 175.102 175.510 0.032 0.000 1.130 139 N CA -0.711 52.354 53.050 0.024 0.000 0.894 139 N CB 1.348 39.865 38.487 0.051 0.000 1.209 139 N HN 0.185 nan 8.380 nan 0.000 0.503 140 Y N 1.590 121.880 120.300 -0.016 0.000 2.597 140 Y HA 0.091 4.641 4.550 -0.000 0.000 0.336 140 Y C -0.413 175.484 175.900 -0.004 0.000 1.216 140 Y CA 0.598 58.691 58.100 -0.011 0.000 1.463 140 Y CB 0.411 38.868 38.460 -0.006 0.000 1.303 140 Y HN 0.373 nan 8.280 nan 0.000 0.576 141 M N 5.078 124.171 119.600 -0.845 0.000 2.501 141 M HA 0.229 4.709 4.480 -0.000 0.000 0.293 141 M C -1.516 174.407 176.300 -0.627 0.000 1.192 141 M CA -0.779 54.227 55.300 -0.491 0.000 0.886 141 M CB 2.334 34.788 32.600 -0.244 0.000 1.710 141 M HN 0.723 nan 8.290 nan 0.000 0.457 142 N N 2.287 120.852 118.700 -0.226 0.000 2.417 142 N HA 0.633 5.373 4.740 -0.000 0.000 0.274 142 N C -1.830 173.651 175.510 -0.048 0.000 0.987 142 N CA -0.384 52.609 53.050 -0.096 0.000 0.912 142 N CB 1.075 39.594 38.487 0.053 0.000 1.177 142 N HN 0.561 nan 8.380 nan 0.000 0.490 143 I N 2.170 122.722 120.570 -0.031 0.000 2.420 143 I HA 0.258 4.428 4.170 -0.000 0.000 0.282 143 I C -0.823 175.307 176.117 0.021 0.000 1.019 143 I CA -0.924 60.377 61.300 0.002 0.000 1.130 143 I CB 1.378 39.396 38.000 0.030 0.000 1.262 143 I HN 0.355 nan 8.210 nan 0.000 0.454 144 D N 6.608 127.017 120.400 0.015 0.000 2.325 144 D HA 0.273 4.913 4.640 -0.000 0.000 0.251 144 D C -0.245 176.066 176.300 0.018 0.000 1.196 144 D CA 0.133 54.144 54.000 0.018 0.000 0.866 144 D CB 2.023 42.831 40.800 0.013 0.000 1.101 144 D HN 0.066 nan 8.370 nan 0.000 0.476 145 V N 2.527 122.458 119.914 0.029 0.000 2.495 145 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 145 V C 0.376 176.484 176.094 0.024 0.000 1.031 145 V CA -0.697 61.623 62.300 0.032 0.000 0.871 145 V CB 2.184 34.048 31.823 0.068 0.000 0.988 145 V HN 0.432 nan 8.190 nan 0.000 0.432 146 T N 4.441 119.004 114.554 0.015 0.000 2.891 146 T HA 0.257 4.607 4.350 -0.000 0.000 0.315 146 T C 0.185 174.895 174.700 0.017 0.000 1.054 146 T CA -0.387 61.721 62.100 0.013 0.000 0.958 146 T CB -0.404 68.467 68.868 0.004 0.000 1.008 146 T HN 0.527 nan 8.240 nan 0.000 0.521 147 N N 3.401 122.114 118.700 0.022 0.000 2.468 147 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 147 N C -0.354 175.163 175.510 0.012 0.000 1.199 147 N CA -0.006 53.057 53.050 0.021 0.000 0.928 147 N CB 0.929 39.431 38.487 0.024 0.000 1.059 147 N HN 0.555 nan 8.380 nan 0.000 0.467 148 D N 1.722 122.126 120.400 0.008 0.000 2.479 148 D HA 0.470 5.110 4.640 -0.000 0.000 0.247 148 D C 0.794 177.082 176.300 -0.020 0.000 1.119 148 D CA -0.379 53.623 54.000 0.005 0.000 0.922 148 D CB -0.115 40.702 40.800 0.029 0.000 1.014 148 D HN 0.699 nan 8.370 nan 0.000 0.510 149 G N 3.903 112.695 108.800 -0.013 0.000 3.714 149 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.146 149 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.146 149 G C -1.902 172.997 174.900 -0.002 0.000 2.286 149 G CA -0.370 44.719 45.100 -0.019 0.000 1.218 149 G HN 0.540 nan 8.290 nan 0.000 0.362 150 P HA 0.687 nan 4.420 nan 0.000 0.276 150 P C -0.982 176.325 177.300 0.012 0.000 1.252 150 P CA -0.467 62.636 63.100 0.005 0.000 0.802 150 P CB 1.844 33.552 31.700 0.013 0.000 1.035 151 V N 1.071 120.986 119.914 0.001 0.000 2.409 151 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 151 V C -0.391 175.718 176.094 0.025 0.000 1.017 151 V CA -0.356 61.961 62.300 0.028 0.000 0.841 151 V CB 1.504 33.330 31.823 0.004 0.000 1.003 151 V HN 0.633 nan 8.190 nan 0.000 0.426 152 T N 6.356 120.934 114.554 0.041 0.000 2.770 152 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 152 T C -0.450 174.281 174.700 0.053 0.000 0.988 152 T CA -0.364 61.765 62.100 0.049 0.000 0.957 152 T CB 1.276 70.170 68.868 0.044 0.000 0.930 152 T HN 0.247 nan 8.240 nan 0.000 0.443 153 I N 3.358 123.968 120.570 0.067 0.000 2.433 153 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 153 I C -0.762 175.436 176.117 0.137 0.000 1.001 153 I CA -1.159 60.181 61.300 0.067 0.000 1.119 153 I CB 1.738 39.752 38.000 0.024 0.000 1.289 153 I HN 0.703 nan 8.210 nan 0.000 0.438 154 Y N 6.790 127.091 120.300 0.002 0.000 2.393 154 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 154 Y C -0.926 174.987 175.900 0.023 0.000 0.988 154 Y CA -0.624 57.482 58.100 0.010 0.000 1.078 154 Y CB 1.618 40.072 38.460 -0.009 0.000 1.203 154 Y HN 0.413 nan 8.280 nan 0.000 0.453 155 I N 5.620 125.776 120.570 -0.691 0.000 2.534 155 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 155 I C -1.554 174.157 176.117 -0.678 0.000 1.077 155 I CA -0.769 60.252 61.300 -0.465 0.000 1.051 155 I CB 1.947 39.872 38.000 -0.124 0.000 1.234 155 I HN 0.558 nan 8.210 nan 0.000 0.425 156 D N 4.213 124.366 120.400 -0.411 0.000 2.453 156 D HA 0.140 4.780 4.640 -0.000 0.000 0.238 156 D C 1.147 177.401 176.300 -0.078 0.000 1.088 156 D CA -0.293 53.577 54.000 -0.217 0.000 0.854 156 D CB 1.605 42.378 40.800 -0.046 0.000 1.076 156 D HN 0.673 nan 8.370 nan 0.000 0.533 157 T N 1.145 115.670 114.554 -0.049 0.000 3.139 157 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 157 T C 1.117 175.862 174.700 0.074 0.000 1.164 157 T CA 0.951 63.018 62.100 -0.056 0.000 1.075 157 T CB -0.241 68.635 68.868 0.013 0.000 0.904 157 T HN 0.314 nan 8.240 nan 0.000 0.540 158 H N 0.986 120.017 119.070 -0.065 0.000 2.548 158 H HA 0.201 4.757 4.556 -0.000 0.000 0.268 158 H C 1.542 176.830 175.328 -0.065 0.000 0.975 158 H CA 0.269 56.277 56.048 -0.067 0.000 1.195 158 H CB -0.132 29.606 29.762 -0.040 0.000 1.397 158 H HN 0.446 nan 8.280 nan 0.000 0.572 159 D N -0.069 120.361 120.400 0.050 0.000 2.234 159 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 159 D C 0.511 176.779 176.300 -0.054 0.000 0.962 159 D CA 0.481 54.484 54.000 0.006 0.000 0.855 159 D CB 0.302 41.111 40.800 0.015 0.000 0.951 159 D HN 0.249 nan 8.370 nan 0.000 0.500 160 I N 0.615 121.109 120.570 -0.125 0.000 2.664 160 I HA 0.236 4.406 4.170 -0.000 0.000 0.308 160 I C 1.247 177.273 176.117 -0.152 0.000 0.984 160 I CA -0.395 60.794 61.300 -0.185 0.000 1.213 160 I CB 0.625 38.376 38.000 -0.415 0.000 1.379 160 I HN -0.079 nan 8.210 nan 0.000 0.501 161 N N 0.000 118.625 118.700 -0.125 0.000 1.763 161 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 161 N CA 0.000 52.992 53.050 -0.096 0.000 0.885 161 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667