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 1zis_1_J DATA FIRST_RESID 1 DATA SEQUENCE MNIIQGNLVG TGLKIGIVVG RFNDFITSKL LSGAEDALLR HGVDTNDIDV DATA SEQUENCE AWVPGAFEIP FAAKKMAETK KYDAIITLGT VIRGATTHYD YVCNEAAKGI DATA SEQUENCE AQAANTTGVP VIFGIVTTEN IEQAIERAGT KAGNKGVDCA VSAIEMANLN DATA SEQUENCE RSFE 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 1.888 120.590 118.700 0.002 0.000 2.446 2 N HA 0.520 5.260 4.740 0.000 0.000 0.265 2 N C -1.414 174.095 175.510 -0.002 0.000 0.975 2 N CA -0.468 52.581 53.050 -0.002 0.000 0.928 2 N CB 1.777 40.261 38.487 -0.005 0.000 1.160 2 N HN 0.437 nan 8.380 nan 0.000 0.495 3 I N 2.848 123.415 120.570 -0.006 0.000 2.428 3 I HA 0.387 4.557 4.170 0.000 0.000 0.289 3 I C 0.612 176.717 176.117 -0.020 0.000 1.019 3 I CA -0.522 60.775 61.300 -0.005 0.000 1.351 3 I CB 0.500 38.498 38.000 -0.003 0.000 1.412 3 I HN 0.325 nan 8.210 nan 0.000 0.513 4 I N 6.158 126.717 120.570 -0.018 0.000 2.410 4 I HA 0.355 4.525 4.170 0.000 0.000 0.286 4 I C 0.081 176.183 176.117 -0.026 0.000 1.009 4 I CA -0.398 60.872 61.300 -0.051 0.000 1.111 4 I CB 1.425 39.378 38.000 -0.078 0.000 1.262 4 I HN 0.586 nan 8.210 nan 0.000 0.443 5 Q N 3.335 123.115 119.800 -0.033 0.000 3.105 5 Q HA 0.804 5.144 4.340 0.000 0.000 0.280 5 Q C -0.334 175.658 176.000 -0.013 0.000 1.042 5 Q CA -1.161 54.636 55.803 -0.009 0.000 0.857 5 Q CB 2.660 31.396 28.738 -0.003 0.000 1.468 5 Q HN 0.742 nan 8.270 nan 0.000 0.494 6 G N 1.533 110.335 108.800 0.004 0.000 2.733 6 G HA2 0.289 4.249 3.960 0.000 0.000 0.289 6 G HA3 0.289 4.249 3.960 0.000 0.000 0.289 6 G C -1.112 173.797 174.900 0.015 0.000 1.473 6 G CA -0.579 44.526 45.100 0.008 0.000 1.123 6 G HN 0.529 nan 8.290 nan 0.000 0.544 7 N N 1.744 120.453 118.700 0.015 0.000 2.379 7 N HA 0.202 4.942 4.740 0.000 0.000 0.260 7 N C 0.038 175.575 175.510 0.044 0.000 1.254 7 N CA -0.681 52.384 53.050 0.026 0.000 0.958 7 N CB 1.404 39.902 38.487 0.020 0.000 1.208 7 N HN 0.149 nan 8.380 nan 0.000 0.532 8 L N 0.957 122.222 121.223 0.070 0.000 2.928 8 L HA 0.274 4.614 4.340 0.000 0.000 0.236 8 L C -0.138 176.834 176.870 0.170 0.000 1.290 8 L CA -0.281 54.639 54.840 0.134 0.000 1.099 8 L CB -0.926 41.262 42.059 0.214 0.000 1.437 8 L HN 0.307 nan 8.230 nan 0.000 0.493 9 V N 0.462 120.430 119.914 0.091 0.000 2.353 9 V HA 0.326 4.446 4.120 0.000 0.000 0.264 9 V C 1.520 177.657 176.094 0.072 0.000 1.049 9 V CA -0.050 62.294 62.300 0.073 0.000 0.896 9 V CB 1.088 32.933 31.823 0.037 0.000 1.025 9 V HN 0.526 nan 8.190 nan 0.000 0.475 10 G N 3.113 111.972 108.800 0.098 0.000 2.813 10 G HA2 -0.049 3.911 3.960 0.000 0.000 0.209 10 G HA3 -0.049 3.911 3.960 0.000 0.000 0.209 10 G C 0.772 175.703 174.900 0.052 0.000 1.150 10 G CA 0.034 45.179 45.100 0.075 0.000 0.785 10 G HN 0.589 nan 8.290 nan 0.000 0.535 11 T N 1.053 115.633 114.554 0.044 0.000 2.866 11 T HA 0.356 4.706 4.350 0.000 0.000 0.293 11 T C 1.570 176.285 174.700 0.025 0.000 1.005 11 T CA 1.340 63.458 62.100 0.030 0.000 1.162 11 T CB 0.531 69.412 68.868 0.021 0.000 0.968 11 T HN 0.910 nan 8.240 nan 0.000 0.530 12 G N 2.758 111.572 108.800 0.023 0.000 2.205 12 G HA2 -0.229 3.731 3.960 0.000 0.000 0.261 12 G HA3 -0.229 3.731 3.960 0.000 0.000 0.261 12 G C 0.177 175.091 174.900 0.023 0.000 0.980 12 G CA -0.157 44.954 45.100 0.019 0.000 0.632 12 G HN 0.668 nan 8.290 nan 0.000 0.533 13 L N 0.095 121.336 121.223 0.031 0.000 2.436 13 L HA 0.530 4.870 4.340 0.000 0.000 0.265 13 L C 0.725 177.625 176.870 0.050 0.000 1.168 13 L CA -0.261 54.602 54.840 0.038 0.000 0.815 13 L CB 1.118 43.200 42.059 0.038 0.000 1.109 13 L HN 0.049 nan 8.230 nan 0.000 0.462 14 K N 3.074 123.515 120.400 0.069 0.000 2.425 14 K HA 0.497 4.817 4.320 0.000 0.000 0.259 14 K C -1.189 175.530 176.600 0.199 0.000 0.978 14 K CA -0.563 55.793 56.287 0.115 0.000 0.883 14 K CB 1.030 33.572 32.500 0.069 0.000 1.110 14 K HN 0.308 nan 8.250 nan 0.000 0.436 15 I N 2.476 123.147 120.570 0.169 0.000 2.441 15 I HA 0.392 4.562 4.170 0.000 0.000 0.295 15 I C 0.644 176.735 176.117 -0.044 0.000 0.994 15 I CA -0.708 60.640 61.300 0.079 0.000 1.144 15 I CB 1.465 39.468 38.000 0.006 0.000 1.314 15 I HN 0.647 nan 8.210 nan 0.000 0.445 16 G N 6.422 115.016 108.800 -0.343 0.000 2.415 16 G HA2 0.773 4.733 3.960 0.000 0.000 0.327 16 G HA3 0.773 4.733 3.960 0.000 0.000 0.327 16 G C -0.847 173.824 174.900 -0.383 0.000 1.182 16 G CA -0.396 44.274 45.100 -0.716 0.000 0.924 16 G HN 0.460 nan 8.290 nan 0.000 0.470 17 I N 1.396 121.781 120.570 -0.309 0.000 2.498 17 I HA 0.346 4.516 4.170 0.000 0.000 0.290 17 I C -0.711 175.248 176.117 -0.263 0.000 1.032 17 I CA -1.088 60.063 61.300 -0.247 0.000 1.073 17 I CB 2.601 40.471 38.000 -0.217 0.000 1.251 17 I HN 0.080 nan 8.210 nan 0.000 0.426 18 V N 6.703 126.474 119.914 -0.239 0.000 2.378 18 V HA 0.455 4.575 4.120 0.000 0.000 0.288 18 V C -0.188 175.738 176.094 -0.280 0.000 1.016 18 V CA -0.630 61.536 62.300 -0.224 0.000 0.840 18 V CB 1.841 33.590 31.823 -0.123 0.000 0.994 18 V HN 0.417 nan 8.190 nan 0.000 0.431 19 V N 3.210 122.852 119.914 -0.453 0.000 2.555 19 V HA 0.762 4.882 4.120 0.000 0.000 0.302 19 V C 0.722 176.655 176.094 -0.267 0.000 1.038 19 V CA -0.542 61.433 62.300 -0.541 0.000 0.887 19 V CB 2.001 33.095 31.823 -1.214 0.000 0.991 19 V HN 0.902 nan 8.190 nan 0.000 0.434 20 G N 2.355 111.140 108.800 -0.024 0.000 2.372 20 G HA2 0.404 4.364 3.960 0.000 0.000 0.283 20 G HA3 0.404 4.364 3.960 0.000 0.000 0.283 20 G C 0.557 175.720 174.900 0.437 0.000 1.177 20 G CA -0.517 44.708 45.100 0.208 0.000 0.842 20 G HN 0.774 nan 8.290 nan 0.000 0.503 21 R N 1.290 122.091 120.500 0.502 0.000 2.115 21 R HA -0.024 4.316 4.340 0.000 0.000 0.226 21 R C 0.510 176.993 176.300 0.306 0.000 1.100 21 R CA 0.070 56.422 56.100 0.421 0.000 0.980 21 R CB -0.107 30.323 30.300 0.216 0.000 0.875 21 R HN 0.455 nan 8.270 nan 0.000 0.445 22 F N 3.199 123.257 119.950 0.180 0.000 2.608 22 F HA -0.089 4.438 4.527 0.000 0.000 0.380 22 F C 0.648 176.539 175.800 0.151 0.000 1.083 22 F CA 0.280 58.365 58.000 0.142 0.000 1.266 22 F CB 0.198 39.279 39.000 0.134 0.000 1.076 22 F HN 0.180 nan 8.300 nan 0.000 0.574 23 N N 2.591 121.484 118.700 0.323 0.000 2.747 23 N HA -0.243 4.497 4.740 0.000 0.000 0.249 23 N C 0.879 176.553 175.510 0.274 0.000 1.107 23 N CA 1.061 54.298 53.050 0.312 0.000 0.707 23 N CB -1.062 37.659 38.487 0.390 0.000 1.054 23 N HN 0.803 nan 8.380 nan 0.000 0.555 24 D N -0.651 119.888 120.400 0.231 0.000 2.311 24 D HA -0.198 4.442 4.640 0.000 0.000 0.212 24 D C 1.558 177.979 176.300 0.202 0.000 0.972 24 D CA 0.508 54.649 54.000 0.235 0.000 0.887 24 D CB -0.680 40.206 40.800 0.143 0.000 0.915 24 D HN 0.519 nan 8.370 nan 0.000 0.497 25 F N 1.038 121.031 119.950 0.072 0.000 2.161 25 F HA -0.175 4.352 4.527 0.000 0.000 0.300 25 F C 2.014 177.854 175.800 0.067 0.000 1.089 25 F CA 1.272 59.303 58.000 0.053 0.000 1.282 25 F CB 0.118 39.141 39.000 0.038 0.000 1.010 25 F HN -0.124 nan 8.300 nan 0.000 0.485 26 I N -0.305 120.417 120.570 0.252 0.000 2.499 26 I HA -0.130 4.040 4.170 0.000 0.000 0.243 26 I C 2.655 178.829 176.117 0.095 0.000 1.085 26 I CA 1.589 62.983 61.300 0.157 0.000 1.422 26 I CB -1.805 36.314 38.000 0.199 0.000 1.165 26 I HN 0.189 nan 8.210 nan 0.000 0.440 27 T N 0.082 114.721 114.554 0.141 0.000 2.737 27 T HA -0.190 4.160 4.350 0.000 0.000 0.269 27 T C 2.041 176.813 174.700 0.120 0.000 1.040 27 T CA 1.999 64.168 62.100 0.115 0.000 1.142 27 T CB -0.862 68.104 68.868 0.163 0.000 0.861 27 T HN 0.400 nan 8.240 nan 0.000 0.456 28 S N 1.655 117.465 115.700 0.182 0.000 2.382 28 S HA -0.056 4.414 4.470 0.000 0.000 0.228 28 S C 2.059 176.697 174.600 0.064 0.000 1.027 28 S CA 0.550 58.864 58.200 0.190 0.000 0.991 28 S CB -0.382 62.905 63.200 0.145 0.000 0.823 28 S HN 0.332 nan 8.310 nan 0.000 0.469 29 K N 1.263 121.664 120.400 0.002 0.000 2.217 29 K HA 0.251 4.571 4.320 0.000 0.000 0.202 29 K C 2.019 178.610 176.600 -0.014 0.000 1.051 29 K CA 0.520 56.790 56.287 -0.027 0.000 0.952 29 K CB -0.625 31.837 32.500 -0.063 0.000 0.736 29 K HN 0.448 nan 8.250 nan 0.000 0.453 30 L N 0.233 121.451 121.223 -0.008 0.000 2.072 30 L HA -0.156 4.184 4.340 0.000 0.000 0.205 30 L C 2.326 179.170 176.870 -0.044 0.000 1.079 30 L CA 0.485 55.307 54.840 -0.030 0.000 0.752 30 L CB -0.431 41.604 42.059 -0.041 0.000 0.906 30 L HN 0.075 nan 8.230 nan 0.000 0.436 31 L N 0.078 121.277 121.223 -0.040 0.000 1.994 31 L HA -0.210 4.130 4.340 0.000 0.000 0.208 31 L C 2.804 179.661 176.870 -0.023 0.000 1.071 31 L CA 2.345 57.151 54.840 -0.058 0.000 0.745 31 L CB -0.718 41.313 42.059 -0.048 0.000 0.892 31 L HN 0.360 nan 8.230 nan 0.000 0.431 32 S N -1.095 114.609 115.700 0.006 0.000 2.399 32 S HA -0.072 4.398 4.470 0.000 0.000 0.231 32 S C 2.092 176.690 174.600 -0.004 0.000 1.022 32 S CA 0.754 58.959 58.200 0.008 0.000 0.983 32 S CB -1.545 61.662 63.200 0.012 0.000 0.803 32 S HN 0.517 nan 8.310 nan 0.000 0.480 33 G N 1.492 110.284 108.800 -0.013 0.000 2.402 33 G HA2 0.109 4.069 3.960 0.000 0.000 0.216 33 G HA3 0.109 4.069 3.960 0.000 0.000 0.216 33 G C 1.678 176.566 174.900 -0.020 0.000 1.162 33 G CA 0.738 45.829 45.100 -0.014 0.000 0.777 33 G HN 0.767 nan 8.290 nan 0.000 0.539 34 A N 0.801 123.599 122.820 -0.036 0.000 1.898 34 A HA -0.022 4.298 4.320 0.000 0.000 0.216 34 A C 2.144 179.708 177.584 -0.034 0.000 1.181 34 A CA 2.027 54.034 52.037 -0.050 0.000 0.620 34 A CB -0.498 18.458 19.000 -0.073 0.000 0.819 34 A HN 0.505 nan 8.150 nan 0.000 0.442 35 E N -0.020 120.166 120.200 -0.022 0.000 2.023 35 E HA -0.307 4.043 4.350 0.000 0.000 0.196 35 E C 1.755 178.361 176.600 0.010 0.000 1.003 35 E CA 1.731 58.128 56.400 -0.006 0.000 0.809 35 E CB -0.332 29.371 29.700 0.004 0.000 0.755 35 E HN 0.576 nan 8.360 nan 0.000 0.449 36 D N -0.238 120.171 120.400 0.014 0.000 2.123 36 D HA -0.183 4.457 4.640 0.000 0.000 0.196 36 D C 1.895 178.225 176.300 0.051 0.000 0.992 36 D CA 2.014 56.031 54.000 0.027 0.000 0.833 36 D CB -0.213 40.601 40.800 0.022 0.000 0.954 36 D HN 0.329 nan 8.370 nan 0.000 0.455 37 A N 0.080 122.925 122.820 0.042 0.000 1.883 37 A HA -0.142 4.178 4.320 0.000 0.000 0.217 37 A C 2.423 180.067 177.584 0.101 0.000 1.186 37 A CA 1.364 53.445 52.037 0.072 0.000 0.624 37 A CB -0.960 18.029 19.000 -0.018 0.000 0.822 37 A HN 0.381 nan 8.150 nan 0.000 0.444 38 L N -0.603 120.632 121.223 0.021 0.000 2.017 38 L HA -0.210 4.130 4.340 0.000 0.000 0.208 38 L C 2.662 179.583 176.870 0.084 0.000 1.073 38 L CA 1.281 56.136 54.840 0.025 0.000 0.745 38 L CB -0.628 41.430 42.059 -0.001 0.000 0.894 38 L HN 0.399 nan 8.230 nan 0.000 0.432 39 L N -0.568 120.694 121.223 0.066 0.000 1.989 39 L HA -0.222 4.118 4.340 0.000 0.000 0.211 39 L C 2.666 179.578 176.870 0.071 0.000 1.071 39 L CA 1.407 56.282 54.840 0.059 0.000 0.749 39 L CB -0.653 41.430 42.059 0.040 0.000 0.890 39 L HN 0.243 nan 8.230 nan 0.000 0.431 40 R N -0.812 119.740 120.500 0.086 0.000 2.341 40 R HA -0.129 4.211 4.340 0.000 0.000 0.213 40 R C 1.213 177.507 176.300 -0.010 0.000 1.082 40 R CA 0.698 56.825 56.100 0.044 0.000 1.017 40 R CB -0.284 30.040 30.300 0.041 0.000 0.860 40 R HN 0.473 nan 8.270 nan 0.000 0.473 41 H N -1.505 117.566 119.070 0.002 0.000 2.586 41 H HA 0.187 4.743 4.556 0.000 0.000 0.273 41 H C 1.139 176.469 175.328 0.004 0.000 0.997 41 H CA 0.653 56.703 56.048 0.002 0.000 1.177 41 H CB 1.217 30.980 29.762 0.002 0.000 1.471 41 H HN 0.390 nan 8.280 nan 0.000 0.538 42 G N -0.100 108.750 108.800 0.083 0.000 2.179 42 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 42 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 42 G C 0.018 174.948 174.900 0.051 0.000 0.990 42 G CA 0.132 45.263 45.100 0.051 0.000 0.646 42 G HN 0.193 nan 8.290 nan 0.000 0.517 43 V N 1.523 121.474 119.914 0.062 0.000 2.637 43 V HA 0.431 4.551 4.120 0.000 0.000 0.296 43 V C 0.593 176.711 176.094 0.039 0.000 1.046 43 V CA 0.214 62.543 62.300 0.047 0.000 1.066 43 V CB 1.581 33.431 31.823 0.045 0.000 0.968 43 V HN 0.418 nan 8.190 nan 0.000 0.483 44 D N 2.977 123.398 120.400 0.034 0.000 2.312 44 D HA 0.106 4.746 4.640 0.000 0.000 0.252 44 D C 1.290 177.610 176.300 0.033 0.000 1.150 44 D CA 0.259 54.277 54.000 0.030 0.000 0.870 44 D CB 1.719 42.534 40.800 0.026 0.000 1.153 44 D HN 0.625 nan 8.370 nan 0.000 0.457 45 T N 2.889 117.461 114.554 0.030 0.000 2.760 45 T HA -0.250 4.100 4.350 0.000 0.000 0.269 45 T C 1.195 175.917 174.700 0.036 0.000 1.047 45 T CA 2.130 64.249 62.100 0.031 0.000 1.139 45 T CB -0.320 68.565 68.868 0.028 0.000 0.855 45 T HN 0.495 nan 8.240 nan 0.000 0.471 46 N N 0.717 119.438 118.700 0.035 0.000 2.457 46 N HA 0.022 4.762 4.740 0.000 0.000 0.180 46 N C 0.931 176.470 175.510 0.048 0.000 1.050 46 N CA 0.735 53.808 53.050 0.038 0.000 0.906 46 N CB 0.126 38.631 38.487 0.030 0.000 0.968 46 N HN 0.385 nan 8.380 nan 0.000 0.445 47 D N 0.281 120.710 120.400 0.049 0.000 2.325 47 D HA 0.115 4.755 4.640 0.000 0.000 0.234 47 D C -0.248 176.108 176.300 0.093 0.000 1.122 47 D CA 0.349 54.387 54.000 0.064 0.000 0.850 47 D CB 0.336 41.167 40.800 0.051 0.000 0.921 47 D HN 0.324 nan 8.370 nan 0.000 0.513 48 I N 1.285 121.902 120.570 0.078 0.000 2.382 48 I HA 0.168 4.338 4.170 0.000 0.000 0.286 48 I C -0.485 175.671 176.117 0.066 0.000 1.002 48 I CA -0.740 60.598 61.300 0.064 0.000 1.135 48 I CB 1.741 39.757 38.000 0.027 0.000 1.288 48 I HN -0.383 nan 8.210 nan 0.000 0.448 49 D N 6.458 126.898 120.400 0.068 0.000 2.217 49 D HA 0.439 5.079 4.640 0.000 0.000 0.243 49 D C -0.523 175.740 176.300 -0.061 0.000 1.054 49 D CA -0.232 53.800 54.000 0.052 0.000 0.838 49 D CB 2.946 43.847 40.800 0.168 0.000 1.162 49 D HN 0.047 nan 8.370 nan 0.000 0.472 50 V N 1.192 121.085 119.914 -0.035 0.000 2.448 50 V HA 0.714 4.834 4.120 0.000 0.000 0.295 50 V C -0.060 175.989 176.094 -0.075 0.000 1.025 50 V CA -0.809 61.425 62.300 -0.110 0.000 0.859 50 V CB 1.575 33.340 31.823 -0.098 0.000 0.988 50 V HN 0.695 nan 8.190 nan 0.000 0.431 51 A N 4.444 127.173 122.820 -0.151 0.000 2.318 51 A HA 0.777 5.097 4.320 0.000 0.000 0.317 51 A C -1.398 176.121 177.584 -0.108 0.000 1.159 51 A CA -0.503 51.511 52.037 -0.040 0.000 0.799 51 A CB 0.671 19.667 19.000 -0.007 0.000 1.194 51 A HN 0.803 nan 8.150 nan 0.000 0.479 52 W N 2.037 123.358 121.300 0.035 0.000 2.417 52 W HA 0.517 5.177 4.660 0.000 0.000 0.317 52 W C 0.124 176.677 176.519 0.058 0.000 1.121 52 W CA -0.190 57.180 57.345 0.042 0.000 1.208 52 W CB 1.960 31.442 29.460 0.037 0.000 1.253 52 W HN 0.705 nan 8.180 nan 0.000 0.533 53 V N 1.658 121.753 119.914 0.301 0.000 3.001 53 V HA 0.556 4.676 4.120 0.000 0.000 0.314 53 V C -2.302 173.941 176.094 0.248 0.000 1.099 53 V CA -2.705 59.729 62.300 0.224 0.000 0.989 53 V CB 1.792 33.713 31.823 0.164 0.000 1.040 53 V HN 0.315 nan 8.190 nan 0.000 0.434 54 P HA 0.058 nan 4.420 nan 0.000 0.211 54 P C 0.662 178.132 177.300 0.283 0.000 1.181 54 P CA 2.300 65.525 63.100 0.208 0.000 0.929 54 P CB -0.057 31.735 31.700 0.155 0.000 0.789 55 G N -3.358 105.593 108.800 0.253 0.000 3.042 55 G HA2 0.481 4.441 3.960 0.000 0.000 0.278 55 G HA3 0.481 4.441 3.960 0.000 0.000 0.278 55 G C 0.554 175.556 174.900 0.171 0.000 1.371 55 G CA 0.049 45.297 45.100 0.247 0.000 1.009 55 G HN 0.159 nan 8.290 nan 0.000 0.523 56 A N -0.789 122.092 122.820 0.103 0.000 2.019 56 A HA 0.039 4.359 4.320 0.000 0.000 0.219 56 A C 1.945 179.584 177.584 0.091 0.000 1.164 56 A CA 1.585 53.661 52.037 0.065 0.000 0.644 56 A CB -0.537 18.461 19.000 -0.004 0.000 0.805 56 A HN 0.641 nan 8.150 nan 0.000 0.449 57 F N 0.626 120.569 119.950 -0.013 0.000 2.216 57 F HA -0.117 4.410 4.527 0.000 0.000 0.300 57 F C 1.988 177.806 175.800 0.029 0.000 1.085 57 F CA 1.945 59.943 58.000 -0.003 0.000 1.326 57 F CB 0.056 39.050 39.000 -0.010 0.000 1.027 57 F HN 0.244 nan 8.300 nan 0.000 0.497 58 E N 0.188 120.545 120.200 0.261 0.000 2.285 58 E HA -0.060 4.290 4.350 0.000 0.000 0.194 58 E C 2.279 178.978 176.600 0.166 0.000 0.997 58 E CA 0.649 57.164 56.400 0.192 0.000 0.845 58 E CB -0.301 29.488 29.700 0.147 0.000 0.782 58 E HN 0.422 nan 8.360 nan 0.000 0.491 59 I N 1.272 121.908 120.570 0.110 0.000 2.145 59 I HA -0.272 3.898 4.170 0.000 0.000 0.244 59 I C -0.755 175.403 176.117 0.069 0.000 1.075 59 I CA 1.432 62.775 61.300 0.071 0.000 1.332 59 I CB -1.435 36.584 38.000 0.032 0.000 1.033 59 I HN 0.136 nan 8.210 nan 0.000 0.410 60 P HA -0.224 nan 4.420 nan 0.000 0.215 60 P C 1.763 179.111 177.300 0.080 0.000 1.157 60 P CA 1.522 64.636 63.100 0.023 0.000 0.868 60 P CB -0.138 31.537 31.700 -0.041 0.000 0.788 61 F N 0.705 120.647 119.950 -0.013 0.000 2.069 61 F HA -0.243 4.284 4.527 0.000 0.000 0.298 61 F C 2.186 177.993 175.800 0.013 0.000 1.113 61 F CA 1.986 59.993 58.000 0.011 0.000 1.214 61 F CB -0.829 38.198 39.000 0.045 0.000 0.978 61 F HN -0.137 nan 8.300 nan 0.000 0.474 62 A N 0.116 123.100 122.820 0.274 0.000 1.929 62 A HA 0.032 4.352 4.320 0.000 0.000 0.216 62 A C 2.349 179.929 177.584 -0.007 0.000 1.176 62 A CA 1.432 53.547 52.037 0.130 0.000 0.628 62 A CB -1.497 17.596 19.000 0.156 0.000 0.816 62 A HN 0.512 nan 8.150 nan 0.000 0.444 63 A N 0.111 122.924 122.820 -0.011 0.000 1.902 63 A HA -0.173 4.147 4.320 0.000 0.000 0.217 63 A C 2.110 179.657 177.584 -0.062 0.000 1.181 63 A CA 2.088 54.094 52.037 -0.050 0.000 0.623 63 A CB -0.437 18.541 19.000 -0.037 0.000 0.818 63 A HN 0.573 nan 8.150 nan 0.000 0.443 64 K N -0.077 120.276 120.400 -0.079 0.000 2.025 64 K HA -0.134 4.187 4.320 0.000 0.000 0.207 64 K C 2.026 178.561 176.600 -0.107 0.000 1.049 64 K CA 1.616 57.846 56.287 -0.096 0.000 0.933 64 K CB -0.179 32.247 32.500 -0.124 0.000 0.714 64 K HN 0.383 nan 8.250 nan 0.000 0.438 65 K N 0.153 120.451 120.400 -0.170 0.000 2.057 65 K HA -0.126 4.194 4.320 0.000 0.000 0.207 65 K C 2.234 178.818 176.600 -0.027 0.000 1.049 65 K CA 1.836 58.038 56.287 -0.142 0.000 0.931 65 K CB -0.133 32.236 32.500 -0.218 0.000 0.714 65 K HN 0.286 nan 8.250 nan 0.000 0.440 66 M N 0.177 119.776 119.600 -0.002 0.000 2.117 66 M HA -0.137 4.343 4.480 0.000 0.000 0.262 66 M C 2.475 178.889 176.300 0.191 0.000 1.065 66 M CA 1.468 56.827 55.300 0.098 0.000 1.114 66 M CB -0.448 32.113 32.600 -0.066 0.000 1.361 66 M HN 0.173 nan 8.290 nan 0.000 0.408 67 A N 0.265 123.132 122.820 0.077 0.000 1.933 67 A HA -0.169 4.151 4.320 0.000 0.000 0.218 67 A C 1.880 179.509 177.584 0.075 0.000 1.175 67 A CA 1.620 53.715 52.037 0.096 0.000 0.628 67 A CB -0.684 18.330 19.000 0.023 0.000 0.814 67 A HN 0.533 nan 8.150 nan 0.000 0.444 68 E N -0.546 119.671 120.200 0.030 0.000 2.204 68 E HA -0.139 4.211 4.350 0.000 0.000 0.195 68 E C 2.011 178.617 176.600 0.010 0.000 0.990 68 E CA 1.399 57.802 56.400 0.004 0.000 0.821 68 E CB -0.294 29.390 29.700 -0.027 0.000 0.750 68 E HN 0.849 nan 8.360 nan 0.000 0.477 69 T N -1.115 113.458 114.554 0.033 0.000 3.098 69 T HA -0.099 4.251 4.350 0.000 0.000 0.266 69 T C 0.936 175.610 174.700 -0.044 0.000 1.145 69 T CA 0.610 62.708 62.100 -0.004 0.000 1.092 69 T CB -0.252 68.618 68.868 0.004 0.000 0.908 69 T HN 0.105 nan 8.240 nan 0.000 0.526 70 K N 0.049 120.442 120.400 -0.012 0.000 3.104 70 K HA -0.260 4.060 4.320 0.000 0.000 0.285 70 K C 1.169 177.706 176.600 -0.104 0.000 1.136 70 K CA 1.260 57.530 56.287 -0.028 0.000 0.842 70 K CB -1.000 31.485 32.500 -0.026 0.000 1.217 70 K HN 0.588 nan 8.250 nan 0.000 0.467 71 K N 0.296 120.548 120.400 -0.248 0.000 2.418 71 K HA -0.022 4.298 4.320 0.000 0.000 0.195 71 K C -0.317 175.903 176.600 -0.633 0.000 1.035 71 K CA 0.569 56.554 56.287 -0.503 0.000 1.003 71 K CB 0.282 32.330 32.500 -0.754 0.000 0.793 71 K HN 0.159 nan 8.250 nan 0.000 0.494 72 Y N -0.101 120.195 120.300 -0.008 0.000 2.485 72 Y HA 0.211 4.761 4.550 0.000 0.000 0.345 72 Y C 0.534 176.431 175.900 -0.005 0.000 0.998 72 Y CA -1.222 56.874 58.100 -0.007 0.000 1.059 72 Y CB 1.690 40.143 38.460 -0.012 0.000 1.234 72 Y HN -0.110 nan 8.280 nan 0.000 0.461 73 D N 1.143 121.638 120.400 0.159 0.000 2.249 73 D HA 0.231 4.871 4.640 0.000 0.000 0.205 73 D C 0.202 176.550 176.300 0.079 0.000 0.962 73 D CA 0.964 55.018 54.000 0.090 0.000 0.860 73 D CB 0.483 41.322 40.800 0.065 0.000 0.955 73 D HN 0.530 nan 8.370 nan 0.000 0.505 74 A N -0.049 122.822 122.820 0.085 0.000 2.608 74 A HA 0.625 4.945 4.320 0.000 0.000 0.292 74 A C -1.582 175.998 177.584 -0.007 0.000 1.066 74 A CA -0.602 51.456 52.037 0.035 0.000 0.676 74 A CB 1.196 20.206 19.000 0.016 0.000 1.277 74 A HN 0.002 nan 8.150 nan 0.000 0.413 75 I N 1.394 121.938 120.570 -0.044 0.000 2.498 75 I HA 0.422 4.592 4.170 0.000 0.000 0.290 75 I C -0.961 175.102 176.117 -0.091 0.000 1.032 75 I CA -0.444 60.789 61.300 -0.112 0.000 1.073 75 I CB 1.901 39.827 38.000 -0.123 0.000 1.251 75 I HN 0.515 nan 8.210 nan 0.000 0.426 76 I N 5.162 125.661 120.570 -0.119 0.000 2.339 76 I HA 0.263 4.433 4.170 0.000 0.000 0.290 76 I C 0.207 176.252 176.117 -0.121 0.000 0.994 76 I CA -0.422 60.815 61.300 -0.105 0.000 1.191 76 I CB 1.822 39.754 38.000 -0.113 0.000 1.343 76 I HN 0.543 nan 8.210 nan 0.000 0.458 77 T N 4.740 119.239 114.554 -0.093 0.000 2.767 77 T HA 0.668 5.018 4.350 0.000 0.000 0.284 77 T C -0.630 173.987 174.700 -0.138 0.000 0.973 77 T CA -0.706 61.335 62.100 -0.097 0.000 0.996 77 T CB 1.415 70.267 68.868 -0.026 0.000 0.927 77 T HN 0.150 nan 8.240 nan 0.000 0.456 78 L N 3.008 124.136 121.223 -0.158 0.000 2.376 78 L HA 0.875 5.215 4.340 0.000 0.000 0.275 78 L C 0.396 177.190 176.870 -0.127 0.000 0.987 78 L CA -0.121 54.621 54.840 -0.163 0.000 0.828 78 L CB 1.466 43.416 42.059 -0.182 0.000 1.249 78 L HN 1.176 nan 8.230 nan 0.000 0.409 79 G N 1.031 109.765 108.800 -0.109 0.000 2.660 79 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 79 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 79 G C -1.546 173.337 174.900 -0.028 0.000 1.432 79 G CA -0.431 44.644 45.100 -0.042 0.000 0.807 79 G HN 0.280 nan 8.290 nan 0.000 0.485 80 T N 0.414 114.992 114.554 0.039 0.000 3.170 80 T HA 0.470 4.820 4.350 0.000 0.000 0.315 80 T C -0.873 173.874 174.700 0.078 0.000 0.967 80 T CA -0.265 61.873 62.100 0.063 0.000 1.024 80 T CB 1.397 70.336 68.868 0.119 0.000 1.018 80 T HN 0.515 nan 8.240 nan 0.000 0.449 81 V N 5.402 125.341 119.914 0.042 0.000 2.357 81 V HA 0.542 4.662 4.120 0.000 0.000 0.284 81 V C -0.144 176.079 176.094 0.215 0.000 1.018 81 V CA -0.766 61.556 62.300 0.037 0.000 0.841 81 V CB 1.210 32.965 31.823 -0.113 0.000 0.991 81 V HN 0.783 nan 8.190 nan 0.000 0.437 82 I N 4.571 125.275 120.570 0.223 0.000 2.354 82 I HA 0.494 4.664 4.170 0.000 0.000 0.292 82 I C 0.584 176.806 176.117 0.176 0.000 0.989 82 I CA -0.641 60.781 61.300 0.202 0.000 1.188 82 I CB 1.443 39.528 38.000 0.142 0.000 1.342 82 I HN 0.609 nan 8.210 nan 0.000 0.457 83 R N 4.005 124.438 120.500 -0.111 0.000 2.698 83 R HA 0.301 4.641 4.340 0.000 0.000 0.266 83 R C 0.232 176.469 176.300 -0.105 0.000 1.026 83 R CA 0.475 56.340 56.100 -0.392 0.000 1.102 83 R CB 0.593 30.360 30.300 -0.887 0.000 0.978 83 R HN 0.887 nan 8.270 nan 0.000 0.436 84 G N 0.759 109.540 108.800 -0.032 0.000 3.211 84 G HA2 0.441 4.401 3.960 0.000 0.000 0.167 84 G HA3 0.441 4.401 3.960 0.000 0.000 0.167 84 G C -0.085 174.814 174.900 -0.001 0.000 1.212 84 G CA 0.073 45.184 45.100 0.019 0.000 0.928 84 G HN 0.665 nan 8.290 nan 0.000 0.607 85 A N -1.081 121.753 122.820 0.025 0.000 2.132 85 A HA 0.404 4.724 4.320 0.000 0.000 0.213 85 A C 1.533 179.136 177.584 0.032 0.000 1.154 85 A CA 1.852 53.899 52.037 0.017 0.000 0.753 85 A CB -0.659 18.352 19.000 0.018 0.000 0.826 85 A HN 1.032 nan 8.150 nan 0.000 0.469 86 T N -4.306 110.286 114.554 0.064 0.000 2.870 86 T HA 0.389 4.739 4.350 0.000 0.000 0.277 86 T C 0.926 175.695 174.700 0.115 0.000 1.000 86 T CA 0.419 62.575 62.100 0.094 0.000 0.982 86 T CB 0.925 69.866 68.868 0.121 0.000 1.249 86 T HN 0.280 nan 8.240 nan 0.000 0.589 87 T N -2.585 112.053 114.554 0.140 0.000 3.129 87 T HA 0.044 4.394 4.350 0.000 0.000 0.251 87 T C 1.495 176.223 174.700 0.047 0.000 1.117 87 T CA 0.738 62.875 62.100 0.062 0.000 1.034 87 T CB -0.864 68.025 68.868 0.035 0.000 0.968 87 T HN 0.799 nan 8.240 nan 0.000 0.526 88 H N 0.985 120.143 119.070 0.147 0.000 2.325 88 H HA -0.237 4.319 4.556 0.000 0.000 0.293 88 H C 1.751 177.140 175.328 0.103 0.000 1.106 88 H CA 2.421 58.593 56.048 0.206 0.000 1.247 88 H CB -0.841 29.009 29.762 0.146 0.000 1.359 88 H HN 0.555 nan 8.280 nan 0.000 0.488 89 Y N 1.391 121.660 120.300 -0.052 0.000 2.096 89 Y HA -0.351 4.199 4.550 0.000 0.000 0.278 89 Y C 2.068 177.838 175.900 -0.216 0.000 1.192 89 Y CA 2.290 60.312 58.100 -0.130 0.000 1.143 89 Y CB -0.521 37.900 38.460 -0.065 0.000 0.963 89 Y HN 0.340 nan 8.280 nan 0.000 0.505 90 D N -0.572 119.708 120.400 -0.201 0.000 2.106 90 D HA -0.235 4.405 4.640 0.000 0.000 0.191 90 D C 2.015 178.031 176.300 -0.474 0.000 0.997 90 D CA 2.232 55.983 54.000 -0.415 0.000 0.834 90 D CB -0.878 39.586 40.800 -0.560 0.000 0.956 90 D HN 0.478 nan 8.370 nan 0.000 0.448 91 Y N 0.875 121.130 120.300 -0.075 0.000 2.145 91 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 91 Y C 2.669 178.527 175.900 -0.069 0.000 1.145 91 Y CA 0.214 58.287 58.100 -0.045 0.000 1.148 91 Y CB -1.141 37.327 38.460 0.013 0.000 0.981 91 Y HN -0.160 nan 8.280 nan 0.000 0.507 92 V N -1.232 118.642 119.914 -0.067 0.000 2.287 92 V HA -0.345 3.775 4.120 0.000 0.000 0.248 92 V C 2.438 178.439 176.094 -0.154 0.000 1.053 92 V CA 1.812 64.076 62.300 -0.060 0.000 1.027 92 V CB -1.121 30.561 31.823 -0.234 0.000 0.646 92 V HN 0.546 nan 8.190 nan 0.000 0.447 93 C N -0.080 119.044 119.300 -0.294 0.000 2.432 93 C HA -0.124 4.336 4.460 0.000 0.000 0.277 93 C C 2.739 177.624 174.990 -0.174 0.000 1.249 93 C CA 0.909 59.761 59.018 -0.276 0.000 1.725 93 C CB -1.441 26.004 27.740 -0.491 0.000 2.028 93 C HN 0.620 nan 8.230 nan 0.000 0.477 94 N N 0.807 119.405 118.700 -0.171 0.000 2.039 94 N HA -0.124 4.616 4.740 0.000 0.000 0.193 94 N C 1.694 177.115 175.510 -0.148 0.000 1.044 94 N CA 1.316 54.288 53.050 -0.130 0.000 0.847 94 N CB -0.463 37.979 38.487 -0.076 0.000 1.030 94 N HN 0.514 nan 8.380 nan 0.000 0.422 95 E N 1.219 121.321 120.200 -0.164 0.000 2.118 95 E HA -0.113 4.237 4.350 0.000 0.000 0.195 95 E C 1.914 178.324 176.600 -0.316 0.000 0.992 95 E CA 0.767 56.989 56.400 -0.297 0.000 0.804 95 E CB -0.433 28.923 29.700 -0.574 0.000 0.741 95 E HN 0.336 nan 8.360 nan 0.000 0.458 96 A N 1.495 124.166 122.820 -0.249 0.000 1.845 96 A HA -0.124 4.196 4.320 0.000 0.000 0.215 96 A C 2.458 179.985 177.584 -0.095 0.000 1.195 96 A CA 2.486 54.441 52.037 -0.138 0.000 0.616 96 A CB -0.855 18.126 19.000 -0.032 0.000 0.832 96 A HN 0.286 nan 8.150 nan 0.000 0.443 97 A N -0.554 122.184 122.820 -0.136 0.000 1.933 97 A HA -0.183 4.137 4.320 0.000 0.000 0.218 97 A C 2.132 179.512 177.584 -0.341 0.000 1.175 97 A CA 2.144 53.931 52.037 -0.418 0.000 0.628 97 A CB -0.464 18.206 19.000 -0.549 0.000 0.814 97 A HN 0.585 nan 8.150 nan 0.000 0.444 98 K N -0.828 119.431 120.400 -0.236 0.000 2.002 98 K HA -0.099 4.221 4.320 0.000 0.000 0.209 98 K C 2.058 178.562 176.600 -0.161 0.000 1.048 98 K CA 1.464 57.640 56.287 -0.185 0.000 0.930 98 K CB -0.534 31.874 32.500 -0.152 0.000 0.714 98 K HN 0.379 nan 8.250 nan 0.000 0.438 99 G N 0.907 109.613 108.800 -0.158 0.000 2.408 99 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 99 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 99 G C 1.474 176.318 174.900 -0.094 0.000 1.150 99 G CA 0.636 45.664 45.100 -0.121 0.000 0.776 99 G HN 0.260 nan 8.290 nan 0.000 0.542 100 I N 1.177 121.693 120.570 -0.091 0.000 2.493 100 I HA -0.134 4.036 4.170 0.000 0.000 0.254 100 I C 3.138 179.208 176.117 -0.078 0.000 1.160 100 I CA 0.788 62.059 61.300 -0.048 0.000 1.445 100 I CB -0.044 37.980 38.000 0.039 0.000 1.086 100 I HN 0.263 nan 8.210 nan 0.000 0.433 101 A N -0.154 122.585 122.820 -0.135 0.000 1.874 101 A HA -0.204 4.116 4.320 0.000 0.000 0.214 101 A C 2.270 179.796 177.584 -0.096 0.000 1.189 101 A CA 1.065 53.023 52.037 -0.132 0.000 0.615 101 A CB -0.485 18.409 19.000 -0.176 0.000 0.830 101 A HN 0.392 nan 8.150 nan 0.000 0.443 102 Q N -0.733 119.012 119.800 -0.092 0.000 2.297 102 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 102 Q C 2.146 178.109 176.000 -0.062 0.000 0.962 102 Q CA 0.850 56.608 55.803 -0.074 0.000 0.879 102 Q CB -0.232 28.464 28.738 -0.071 0.000 0.947 102 Q HN 0.660 nan 8.270 nan 0.000 0.462 103 A N 0.757 123.541 122.820 -0.061 0.000 1.858 103 A HA -0.157 4.163 4.320 0.000 0.000 0.216 103 A C 2.251 179.808 177.584 -0.045 0.000 1.190 103 A CA 1.669 53.675 52.037 -0.052 0.000 0.617 103 A CB -0.961 18.010 19.000 -0.048 0.000 0.827 103 A HN 0.482 nan 8.150 nan 0.000 0.443 104 A N 0.046 122.840 122.820 -0.044 0.000 1.933 104 A HA -0.241 4.079 4.320 0.000 0.000 0.218 104 A C 2.045 179.602 177.584 -0.044 0.000 1.175 104 A CA 1.847 53.861 52.037 -0.037 0.000 0.628 104 A CB -0.916 18.062 19.000 -0.037 0.000 0.814 104 A HN 0.759 nan 8.150 nan 0.000 0.444 105 N N -0.419 118.249 118.700 -0.054 0.000 2.013 105 N HA -0.208 4.532 4.740 0.000 0.000 0.195 105 N C 1.897 177.378 175.510 -0.048 0.000 1.051 105 N CA 2.657 55.673 53.050 -0.057 0.000 0.851 105 N CB -0.265 38.185 38.487 -0.061 0.000 1.044 105 N HN 0.544 nan 8.380 nan 0.000 0.422 106 T N -3.162 111.365 114.554 -0.045 0.000 2.995 106 T HA -0.033 4.317 4.350 0.000 0.000 0.269 106 T C 1.862 176.543 174.700 -0.033 0.000 1.091 106 T CA 1.444 63.521 62.100 -0.039 0.000 1.128 106 T CB -0.280 68.564 68.868 -0.039 0.000 0.891 106 T HN 0.097 nan 8.240 nan 0.000 0.492 107 T N -0.360 114.175 114.554 -0.031 0.000 3.037 107 T HA 0.412 4.762 4.350 0.000 0.000 0.252 107 T C 1.698 176.390 174.700 -0.013 0.000 1.073 107 T CA 1.024 63.112 62.100 -0.021 0.000 1.091 107 T CB -0.761 68.097 68.868 -0.017 0.000 0.935 107 T HN 0.759 nan 8.240 nan 0.000 0.488 108 G N 0.778 109.566 108.800 -0.020 0.000 2.245 108 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 108 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 108 G C 0.250 175.150 174.900 0.001 0.000 0.985 108 G CA 0.429 45.520 45.100 -0.015 0.000 0.625 108 G HN 0.599 nan 8.290 nan 0.000 0.536 109 V N 2.099 122.017 119.914 0.007 0.000 2.465 109 V HA 0.468 4.588 4.120 0.000 0.000 0.279 109 V C -1.702 174.399 176.094 0.012 0.000 1.045 109 V CA -1.653 60.660 62.300 0.023 0.000 0.938 109 V CB 1.534 33.381 31.823 0.040 0.000 0.986 109 V HN 0.083 nan 8.190 nan 0.000 0.467 110 P HA 0.141 nan 4.420 nan 0.000 0.267 110 P C -0.807 176.494 177.300 0.001 0.000 1.209 110 P CA 0.148 63.254 63.100 0.010 0.000 0.763 110 P CB 0.497 32.210 31.700 0.022 0.000 0.816 111 V N 5.885 125.795 119.914 -0.006 0.000 2.349 111 V HA 0.211 4.331 4.120 0.000 0.000 0.284 111 V C 0.203 176.306 176.094 0.015 0.000 1.014 111 V CA -0.729 61.567 62.300 -0.008 0.000 0.826 111 V CB 1.056 32.870 31.823 -0.015 0.000 1.009 111 V HN 0.398 nan 8.190 nan 0.000 0.431 112 I N 4.656 125.233 120.570 0.012 0.000 2.533 112 I HA 0.150 4.320 4.170 0.000 0.000 0.284 112 I C 0.059 176.228 176.117 0.086 0.000 1.109 112 I CA -0.104 61.218 61.300 0.035 0.000 1.412 112 I CB 0.270 38.266 38.000 -0.006 0.000 1.396 112 I HN 0.517 nan 8.210 nan 0.000 0.543 113 F N 6.254 126.171 119.950 -0.056 0.000 2.439 113 F HA 0.503 5.030 4.527 0.000 0.000 0.356 113 F C 0.913 176.681 175.800 -0.053 0.000 1.161 113 F CA -0.961 57.005 58.000 -0.058 0.000 1.151 113 F CB 0.419 39.386 39.000 -0.054 0.000 1.222 113 F HN 0.488 nan 8.300 nan 0.000 0.558 114 G N 7.559 116.130 108.800 -0.382 0.000 4.433 114 G HA2 0.287 4.247 3.960 0.000 0.000 0.304 114 G HA3 0.287 4.247 3.960 0.000 0.000 0.304 114 G C -0.161 174.450 174.900 -0.483 0.000 1.254 114 G CA -0.254 44.608 45.100 -0.396 0.000 0.999 114 G HN 0.535 nan 8.290 nan 0.000 0.576 115 I N 1.494 121.533 120.570 -0.884 0.000 2.304 115 I HA 0.171 4.341 4.170 0.000 0.000 0.291 115 I C -0.054 175.793 176.117 -0.450 0.000 1.018 115 I CA -0.724 60.235 61.300 -0.568 0.000 1.260 115 I CB 1.970 39.705 38.000 -0.440 0.000 1.390 115 I HN -0.236 nan 8.210 nan 0.000 0.475 116 V N 5.990 125.773 119.914 -0.218 0.000 2.439 116 V HA 0.127 4.247 4.120 0.000 0.000 0.271 116 V C 0.544 176.619 176.094 -0.032 0.000 1.040 116 V CA -0.076 62.161 62.300 -0.106 0.000 1.002 116 V CB 0.978 32.774 31.823 -0.044 0.000 1.000 116 V HN 0.830 nan 8.190 nan 0.000 0.477 117 T N 1.197 115.758 114.554 0.012 0.000 2.893 117 T HA 0.616 4.966 4.350 0.000 0.000 0.324 117 T C -0.161 174.657 174.700 0.196 0.000 1.082 117 T CA -0.555 61.614 62.100 0.114 0.000 0.983 117 T CB 1.125 70.028 68.868 0.058 0.000 1.005 117 T HN 0.743 nan 8.240 nan 0.000 0.475 118 T N 0.105 114.784 114.554 0.209 0.000 2.927 118 T HA 0.555 4.905 4.350 0.000 0.000 0.286 118 T C 0.563 175.276 174.700 0.022 0.000 1.040 118 T CA -0.887 61.281 62.100 0.112 0.000 1.010 118 T CB 1.897 70.807 68.868 0.070 0.000 1.177 118 T HN 0.291 nan 8.240 nan 0.000 0.546 119 E N 0.810 120.986 120.200 -0.040 0.000 2.250 119 E HA 0.128 4.478 4.350 0.000 0.000 0.192 119 E C 0.211 176.765 176.600 -0.077 0.000 0.986 119 E CA 0.688 57.015 56.400 -0.121 0.000 0.849 119 E CB -0.067 29.579 29.700 -0.090 0.000 0.797 119 E HN 0.811 nan 8.360 nan 0.000 0.482 120 N N -1.731 116.955 118.700 -0.023 0.000 2.934 120 N HA 0.229 4.969 4.740 0.000 0.000 0.253 120 N C 0.405 175.928 175.510 0.021 0.000 1.466 120 N CA -0.636 52.410 53.050 -0.006 0.000 0.858 120 N CB 0.331 38.811 38.487 -0.012 0.000 1.459 120 N HN -0.264 nan 8.380 nan 0.000 0.532 121 I N -0.314 120.269 120.570 0.020 0.000 2.264 121 I HA -0.217 3.953 4.170 0.000 0.000 0.248 121 I C 2.226 178.368 176.117 0.042 0.000 1.111 121 I CA 1.391 62.710 61.300 0.032 0.000 1.382 121 I CB -0.207 37.790 38.000 -0.005 0.000 1.060 121 I HN 0.705 nan 8.210 nan 0.000 0.418 122 E N 0.766 120.982 120.200 0.027 0.000 2.051 122 E HA -0.273 4.077 4.350 0.000 0.000 0.192 122 E C 2.184 178.807 176.600 0.037 0.000 0.991 122 E CA 1.344 57.763 56.400 0.032 0.000 0.799 122 E CB 0.021 29.732 29.700 0.019 0.000 0.748 122 E HN 0.570 nan 8.360 nan 0.000 0.449 123 Q N -0.393 119.425 119.800 0.031 0.000 2.224 123 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 123 Q C 2.030 178.056 176.000 0.043 0.000 0.970 123 Q CA 0.976 56.798 55.803 0.032 0.000 0.865 123 Q CB -0.020 28.733 28.738 0.026 0.000 0.922 123 Q HN 0.241 nan 8.270 nan 0.000 0.445 124 A N 1.220 124.075 122.820 0.058 0.000 1.854 124 A HA -0.130 4.190 4.320 0.000 0.000 0.214 124 A C 2.033 179.664 177.584 0.077 0.000 1.192 124 A CA 0.930 53.011 52.037 0.073 0.000 0.611 124 A CB -0.533 18.527 19.000 0.100 0.000 0.832 124 A HN 0.271 nan 8.150 nan 0.000 0.442 125 I N -0.516 120.110 120.570 0.094 0.000 2.361 125 I HA -0.252 3.918 4.170 0.000 0.000 0.251 125 I C 2.475 178.629 176.117 0.060 0.000 1.133 125 I CA 1.640 62.999 61.300 0.099 0.000 1.413 125 I CB -0.376 37.697 38.000 0.121 0.000 1.073 125 I HN 0.510 nan 8.210 nan 0.000 0.424 126 E N 1.249 121.478 120.200 0.048 0.000 2.118 126 E HA -0.214 4.136 4.350 0.000 0.000 0.195 126 E C 1.833 178.448 176.600 0.024 0.000 0.992 126 E CA 1.248 57.668 56.400 0.033 0.000 0.804 126 E CB 0.144 29.861 29.700 0.028 0.000 0.741 126 E HN 0.414 nan 8.360 nan 0.000 0.458 127 R N -1.141 119.373 120.500 0.024 0.000 2.393 127 R HA 0.263 4.603 4.340 0.000 0.000 0.244 127 R C 0.321 176.625 176.300 0.006 0.000 0.920 127 R CA 0.372 56.478 56.100 0.011 0.000 1.076 127 R CB 1.075 31.378 30.300 0.005 0.000 1.119 127 R HN -0.046 nan 8.270 nan 0.000 0.524 128 A N 0.558 123.388 122.820 0.017 0.000 2.701 128 A HA 0.493 4.813 4.320 0.000 0.000 0.297 128 A C 0.727 178.313 177.584 0.004 0.000 1.197 128 A CA 0.014 52.057 52.037 0.010 0.000 0.963 128 A CB 0.237 19.253 19.000 0.026 0.000 1.175 128 A HN 0.277 nan 8.150 nan 0.000 0.531 129 G N -0.896 107.906 108.800 0.004 0.000 2.245 129 G HA2 -0.032 3.928 3.960 0.000 0.000 0.130 129 G HA3 -0.032 3.928 3.960 0.000 0.000 0.130 129 G C 0.110 175.015 174.900 0.009 0.000 1.040 129 G CA 0.190 45.291 45.100 0.002 0.000 0.713 129 G HN 0.596 nan 8.290 nan 0.000 0.488 130 T N -0.676 113.886 114.554 0.014 0.000 2.501 130 T HA 0.384 4.734 4.350 0.000 0.000 0.201 130 T C 1.709 176.418 174.700 0.015 0.000 0.734 130 T CA 0.129 62.239 62.100 0.017 0.000 1.356 130 T CB 0.405 69.288 68.868 0.026 0.000 1.754 130 T HN -0.015 nan 8.240 nan 0.000 0.455 131 K N 1.756 122.166 120.400 0.017 0.000 2.034 131 K HA -0.074 4.246 4.320 0.000 0.000 0.214 131 K C 1.926 178.533 176.600 0.012 0.000 1.051 131 K CA 1.784 58.080 56.287 0.014 0.000 0.931 131 K CB -0.814 31.695 32.500 0.015 0.000 0.715 131 K HN 0.501 nan 8.250 nan 0.000 0.446 132 A N 0.847 123.674 122.820 0.012 0.000 2.302 132 A HA 0.377 4.697 4.320 0.000 0.000 0.219 132 A C 0.901 178.489 177.584 0.006 0.000 1.243 132 A CA 0.798 52.840 52.037 0.009 0.000 0.856 132 A CB -0.426 18.579 19.000 0.009 0.000 0.893 132 A HN 0.470 nan 8.150 nan 0.000 0.491 133 G N -0.091 108.713 108.800 0.006 0.000 2.568 133 G HA2 -0.187 3.773 3.960 0.000 0.000 0.222 133 G HA3 -0.187 3.773 3.960 0.000 0.000 0.222 133 G C -0.479 174.421 174.900 -0.001 0.000 1.321 133 G CA -0.105 44.997 45.100 0.003 0.000 0.893 133 G HN 0.737 nan 8.290 nan 0.000 0.569 134 N N 0.278 118.974 118.700 -0.006 0.000 2.483 134 N HA 0.294 5.034 4.740 0.000 0.000 0.267 134 N C 0.995 176.490 175.510 -0.026 0.000 0.998 134 N CA -0.359 52.682 53.050 -0.013 0.000 0.918 134 N CB 1.587 40.066 38.487 -0.013 0.000 1.215 134 N HN 0.706 nan 8.380 nan 0.000 0.500 135 K N 2.033 122.411 120.400 -0.035 0.000 2.211 135 K HA -0.091 4.229 4.320 0.000 0.000 0.204 135 K C 1.539 178.098 176.600 -0.068 0.000 1.047 135 K CA 1.554 57.807 56.287 -0.056 0.000 0.935 135 K CB -0.037 32.417 32.500 -0.077 0.000 0.728 135 K HN 0.671 nan 8.250 nan 0.000 0.452 136 G N 0.207 108.970 108.800 -0.062 0.000 2.418 136 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 136 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 136 G C 1.427 176.289 174.900 -0.063 0.000 1.158 136 G CA 0.735 45.794 45.100 -0.069 0.000 0.771 136 G HN 0.174 nan 8.290 nan 0.000 0.545 137 V N 1.428 121.314 119.914 -0.047 0.000 2.358 137 V HA -0.133 3.987 4.120 0.000 0.000 0.246 137 V C 2.509 178.568 176.094 -0.059 0.000 1.047 137 V CA 2.055 64.329 62.300 -0.044 0.000 1.035 137 V CB -0.346 31.466 31.823 -0.017 0.000 0.658 137 V HN 0.294 nan 8.190 nan 0.000 0.452 138 D N -0.621 119.750 120.400 -0.049 0.000 2.144 138 D HA -0.145 4.495 4.640 0.000 0.000 0.200 138 D C 2.144 178.407 176.300 -0.061 0.000 0.978 138 D CA 1.547 55.518 54.000 -0.047 0.000 0.833 138 D CB -0.295 40.484 40.800 -0.034 0.000 0.961 138 D HN 0.451 nan 8.370 nan 0.000 0.470 139 C N 1.009 120.267 119.300 -0.070 0.000 2.457 139 C HA 0.080 4.540 4.460 0.000 0.000 0.278 139 C C 2.917 177.858 174.990 -0.083 0.000 1.309 139 C CA 0.493 59.467 59.018 -0.073 0.000 1.735 139 C CB -0.831 26.857 27.740 -0.087 0.000 1.992 139 C HN 0.356 nan 8.230 nan 0.000 0.493 140 A N 0.581 123.342 122.820 -0.098 0.000 1.865 140 A HA -0.128 4.192 4.320 0.000 0.000 0.217 140 A C 2.272 179.758 177.584 -0.163 0.000 1.191 140 A CA 2.287 54.252 52.037 -0.119 0.000 0.623 140 A CB -0.873 18.054 19.000 -0.121 0.000 0.826 140 A HN 0.343 nan 8.150 nan 0.000 0.444 141 V N -0.068 119.725 119.914 -0.201 0.000 2.332 141 V HA -0.244 3.876 4.120 0.000 0.000 0.248 141 V C 2.783 178.806 176.094 -0.119 0.000 1.055 141 V CA 2.395 64.553 62.300 -0.237 0.000 1.038 141 V CB -0.881 30.833 31.823 -0.182 0.000 0.651 141 V HN 0.558 nan 8.190 nan 0.000 0.450 142 S N -0.122 115.533 115.700 -0.075 0.000 2.382 142 S HA -0.135 4.335 4.470 0.000 0.000 0.228 142 S C 2.218 176.799 174.600 -0.031 0.000 1.027 142 S CA 1.300 59.478 58.200 -0.037 0.000 0.991 142 S CB -0.439 62.748 63.200 -0.021 0.000 0.823 142 S HN 0.660 nan 8.310 nan 0.000 0.469 143 A N 1.665 124.457 122.820 -0.047 0.000 1.877 143 A HA -0.076 4.244 4.320 0.000 0.000 0.216 143 A C 2.056 179.625 177.584 -0.024 0.000 1.186 143 A CA 1.276 53.293 52.037 -0.034 0.000 0.620 143 A CB -0.748 18.222 19.000 -0.049 0.000 0.822 143 A HN 0.477 nan 8.150 nan 0.000 0.443 144 I N -0.785 119.757 120.570 -0.046 0.000 2.127 144 I HA -0.283 3.887 4.170 0.000 0.000 0.241 144 I C 2.640 178.755 176.117 -0.004 0.000 1.075 144 I CA 1.929 63.213 61.300 -0.027 0.000 1.334 144 I CB -0.445 37.521 38.000 -0.056 0.000 1.040 144 I HN 0.547 nan 8.210 nan 0.000 0.405 145 E N 0.761 120.956 120.200 -0.008 0.000 2.038 145 E HA -0.270 4.080 4.350 0.000 0.000 0.195 145 E C 2.358 178.973 176.600 0.025 0.000 1.000 145 E CA 1.535 57.942 56.400 0.011 0.000 0.803 145 E CB 0.052 29.758 29.700 0.010 0.000 0.750 145 E HN 0.248 nan 8.360 nan 0.000 0.448 146 M N 0.267 119.883 119.600 0.026 0.000 2.149 146 M HA -0.139 4.341 4.480 0.000 0.000 0.261 146 M C 2.331 178.663 176.300 0.054 0.000 1.064 146 M CA 1.465 56.792 55.300 0.045 0.000 1.102 146 M CB -1.199 31.421 32.600 0.034 0.000 1.369 146 M HN 0.236 nan 8.290 nan 0.000 0.408 147 A N 0.594 123.436 122.820 0.037 0.000 1.877 147 A HA -0.186 4.134 4.320 0.000 0.000 0.216 147 A C 2.032 179.640 177.584 0.039 0.000 1.186 147 A CA 2.009 54.070 52.037 0.041 0.000 0.620 147 A CB -1.052 17.968 19.000 0.033 0.000 0.822 147 A HN 0.631 nan 8.150 nan 0.000 0.443 148 N N -0.518 118.199 118.700 0.028 0.000 2.084 148 N HA -0.140 4.600 4.740 0.000 0.000 0.190 148 N C 1.694 177.209 175.510 0.007 0.000 1.030 148 N CA 1.258 54.318 53.050 0.016 0.000 0.849 148 N CB -0.233 38.262 38.487 0.013 0.000 1.012 148 N HN 0.395 nan 8.380 nan 0.000 0.423 149 L N 1.651 122.890 121.223 0.026 0.000 2.131 149 L HA -0.127 4.213 4.340 0.000 0.000 0.210 149 L C 1.561 178.461 176.870 0.050 0.000 1.092 149 L CA 1.615 56.469 54.840 0.024 0.000 0.759 149 L CB -0.671 41.445 42.059 0.095 0.000 0.903 149 L HN 0.197 nan 8.230 nan 0.000 0.435 150 N N -0.875 117.902 118.700 0.128 0.000 2.519 150 N HA -0.176 4.564 4.740 0.000 0.000 0.186 150 N C 1.782 177.358 175.510 0.109 0.000 1.062 150 N CA 0.336 53.510 53.050 0.207 0.000 0.910 150 N CB 0.048 38.622 38.487 0.145 0.000 0.958 150 N HN 0.436 nan 8.380 nan 0.000 0.445 151 R N -0.198 120.311 120.500 0.015 0.000 2.090 151 R HA 0.049 4.389 4.340 0.000 0.000 0.228 151 R C 1.907 178.157 176.300 -0.083 0.000 1.110 151 R CA 0.985 57.075 56.100 -0.017 0.000 0.973 151 R CB -0.012 30.271 30.300 -0.027 0.000 0.869 151 R HN 0.097 nan 8.270 nan 0.000 0.440 152 S N 0.269 115.839 115.700 -0.216 0.000 2.547 152 S HA -0.019 4.451 4.470 0.000 0.000 0.235 152 S C -0.210 174.062 174.600 -0.547 0.000 0.980 152 S CA 0.736 58.691 58.200 -0.408 0.000 0.941 152 S CB -0.005 62.848 63.200 -0.578 0.000 0.763 152 S HN 0.086 nan 8.310 nan 0.000 0.532 153 F N 2.468 122.417 119.950 -0.002 0.000 2.359 153 F HA 0.453 4.980 4.527 0.000 0.000 0.370 153 F C 0.558 176.356 175.800 -0.003 0.000 1.077 153 F CA -1.105 56.894 58.000 -0.003 0.000 1.136 153 F CB 0.017 39.015 39.000 -0.004 0.000 1.387 153 F HN -0.091 nan 8.300 nan 0.000 0.468 154 E N 0.000 120.279 120.200 0.132 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.448 56.400 0.080 0.000 0.976 154 E CB 0.000 29.752 29.700 0.087 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440