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 3ko4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNXNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.399 55.300 0.165 0.000 0.988 1 M CB 0.000 32.676 32.600 0.126 0.000 1.302 2 R N 1.471 122.012 120.500 0.068 0.000 2.561 2 R HA 0.942 5.282 4.340 0.000 0.000 0.297 2 R C -1.575 174.672 176.300 -0.089 0.000 0.969 2 R CA -0.974 55.044 56.100 -0.136 0.000 0.879 2 R CB 2.612 32.745 30.300 -0.278 0.000 1.178 2 R HN 0.860 nan 8.270 nan 0.000 0.445 3 V N 4.028 123.849 119.914 -0.156 0.000 2.638 3 V HA 0.391 4.511 4.120 0.000 0.000 0.306 3 V C -1.000 175.116 176.094 0.036 0.000 1.052 3 V CA -0.682 61.605 62.300 -0.022 0.000 0.885 3 V CB 2.318 34.138 31.823 -0.004 0.000 0.999 3 V HN 0.457 nan 8.190 nan 0.000 0.424 4 V N 8.022 128.045 119.914 0.182 0.000 2.347 4 V HA 0.504 4.624 4.120 0.000 0.000 0.280 4 V C -0.027 176.197 176.094 0.216 0.000 1.021 4 V CA -0.347 62.101 62.300 0.247 0.000 0.847 4 V CB 1.413 33.398 31.823 0.270 0.000 0.990 4 V HN 0.679 nan 8.190 nan 0.000 0.444 5 I N 5.196 125.841 120.570 0.124 0.000 2.353 5 I HA 0.440 4.610 4.170 0.000 0.000 0.293 5 I C 0.063 176.217 176.117 0.060 0.000 0.992 5 I CA -0.166 61.168 61.300 0.058 0.000 1.268 5 I CB 1.183 39.196 38.000 0.022 0.000 1.387 5 I HN 0.549 nan 8.210 nan 0.000 0.478 6 Q N 5.796 125.614 119.800 0.029 0.000 2.321 6 Q HA 0.435 4.775 4.340 0.000 0.000 0.270 6 Q C -0.708 175.271 176.000 -0.036 0.000 1.032 6 Q CA -0.924 54.893 55.803 0.022 0.000 0.784 6 Q CB 2.962 31.760 28.738 0.100 0.000 1.264 6 Q HN 0.484 nan 8.270 nan 0.000 0.448 7 R N 2.110 122.558 120.500 -0.087 0.000 2.296 7 R HA 0.291 4.631 4.340 0.000 0.000 0.323 7 R C -0.335 175.931 176.300 -0.057 0.000 1.067 7 R CA -0.104 55.906 56.100 -0.150 0.000 0.946 7 R CB 0.341 30.430 30.300 -0.352 0.000 0.991 7 R HN 0.501 nan 8.270 nan 0.000 0.448 8 V N 1.471 121.386 119.914 0.002 0.000 2.960 8 V HA 0.450 4.570 4.120 0.000 0.000 0.315 8 V C 0.385 176.476 176.094 -0.004 0.000 1.087 8 V CA -0.876 61.422 62.300 -0.004 0.000 0.982 8 V CB 2.284 34.096 31.823 -0.019 0.000 1.039 8 V HN 0.672 nan 8.190 nan 0.000 0.437 9 K N 1.296 121.681 120.400 -0.024 0.000 2.284 9 K HA 0.436 4.756 4.320 0.000 0.000 0.198 9 K C 0.616 177.174 176.600 -0.071 0.000 1.048 9 K CA 1.117 57.373 56.287 -0.052 0.000 0.987 9 K CB 0.812 33.295 32.500 -0.028 0.000 0.800 9 K HN 1.135 nan 8.250 nan 0.000 0.486 10 G N -0.582 108.188 108.800 -0.050 0.000 2.523 10 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 10 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 10 G C -1.853 173.025 174.900 -0.036 0.000 1.450 10 G CA -0.191 44.881 45.100 -0.047 0.000 0.790 10 G HN 0.074 nan 8.290 nan 0.000 0.496 11 A N 0.165 122.963 122.820 -0.036 0.000 2.513 11 A HA 0.625 4.945 4.320 0.000 0.000 0.285 11 A C -1.177 176.390 177.584 -0.029 0.000 1.047 11 A CA -0.441 51.576 52.037 -0.033 0.000 0.864 11 A CB 0.603 19.573 19.000 -0.051 0.000 1.373 11 A HN 0.801 nan 8.150 nan 0.000 0.403 12 I N 2.274 122.833 120.570 -0.018 0.000 2.342 12 I HA 0.416 4.586 4.170 0.000 0.000 0.291 12 I C 0.001 176.110 176.117 -0.013 0.000 1.010 12 I CA -0.112 61.179 61.300 -0.014 0.000 1.308 12 I CB 1.488 39.484 38.000 -0.006 0.000 1.400 12 I HN 0.648 nan 8.210 nan 0.000 0.488 13 L N 6.653 127.867 121.223 -0.016 0.000 2.319 13 L HA 0.611 4.951 4.340 0.000 0.000 0.281 13 L C -0.758 176.109 176.870 -0.005 0.000 1.005 13 L CA -0.010 54.819 54.840 -0.018 0.000 0.828 13 L CB 0.806 42.847 42.059 -0.030 0.000 1.227 13 L HN 0.660 nan 8.230 nan 0.000 0.415 14 S N 4.378 120.078 115.700 0.001 0.000 2.537 14 S HA 0.761 5.231 4.470 0.000 0.000 0.301 14 S C -0.355 174.266 174.600 0.034 0.000 1.092 14 S CA -0.687 57.526 58.200 0.022 0.000 1.048 14 S CB 2.040 65.262 63.200 0.036 0.000 1.053 14 S HN 0.582 nan 8.310 nan 0.000 0.501 15 V N 0.186 120.131 119.914 0.053 0.000 3.113 15 V HA 0.704 4.825 4.120 0.000 0.000 0.316 15 V C -0.446 175.705 176.094 0.096 0.000 1.125 15 V CA -1.301 61.051 62.300 0.085 0.000 1.026 15 V CB 1.499 33.361 31.823 0.065 0.000 1.080 15 V HN 0.869 nan 8.190 nan 0.000 0.444 26 E N 1.660 121.866 120.200 0.009 0.000 2.250 26 E HA 0.842 5.192 4.350 0.000 0.000 0.265 26 E C 0.121 176.735 176.600 0.024 0.000 1.033 26 E CA -0.603 55.805 56.400 0.013 0.000 0.888 26 E CB 0.826 30.533 29.700 0.012 0.000 1.151 26 E HN 0.736 nan 8.360 nan 0.000 0.412 27 L N 0.761 122.002 121.223 0.030 0.000 2.436 27 L HA 0.449 4.789 4.340 0.000 0.000 0.265 27 L C 0.306 177.197 176.870 0.034 0.000 1.168 27 L CA 0.153 55.019 54.840 0.044 0.000 0.815 27 L CB 0.943 43.034 42.059 0.054 0.000 1.109 27 L HN 0.980 nan 8.230 nan 0.000 0.462 28 E N 2.463 122.685 120.200 0.037 0.000 2.349 28 E HA 0.327 4.677 4.350 0.000 0.000 0.290 28 E C -1.050 175.565 176.600 0.026 0.000 0.901 28 E CA -0.654 55.763 56.400 0.028 0.000 0.800 28 E CB 0.827 30.541 29.700 0.025 0.000 1.303 28 E HN 0.383 nan 8.360 nan 0.000 0.397 29 I N 4.414 124.996 120.570 0.020 0.000 2.826 29 I HA -0.071 4.099 4.170 0.000 0.000 0.295 29 I C 0.859 176.984 176.117 0.014 0.000 1.213 29 I CA 0.604 61.913 61.300 0.014 0.000 1.436 29 I CB 0.127 38.132 38.000 0.009 0.000 1.348 29 I HN 0.771 nan 8.210 nan 0.000 0.570 30 I N 0.966 121.544 120.570 0.012 0.000 4.592 30 I HA 0.329 4.499 4.170 0.000 0.000 0.329 30 I C 0.415 176.536 176.117 0.007 0.000 1.309 30 I CA 0.277 61.585 61.300 0.013 0.000 1.243 30 I CB 0.603 38.616 38.000 0.022 0.000 1.241 30 I HN 0.330 nan 8.210 nan 0.000 0.434 31 S N 0.350 116.049 115.700 -0.001 0.000 2.569 31 S HA 0.697 5.167 4.470 0.000 0.000 0.280 31 S C -1.104 173.486 174.600 -0.017 0.000 1.111 31 S CA -0.550 57.644 58.200 -0.010 0.000 0.887 31 S CB 2.421 65.612 63.200 -0.015 0.000 1.095 31 S HN 0.400 nan 8.310 nan 0.000 0.476 32 E N 1.165 121.351 120.200 -0.022 0.000 2.352 32 E HA 0.628 4.979 4.350 0.000 0.000 0.280 32 E C -1.757 174.824 176.600 -0.032 0.000 0.930 32 E CA -0.685 55.700 56.400 -0.026 0.000 0.765 32 E CB 1.423 31.112 29.700 -0.019 0.000 1.219 32 E HN 0.667 nan 8.360 nan 0.000 0.434 33 I N 0.451 120.998 120.570 -0.039 0.000 2.769 33 I HA 0.597 4.767 4.170 0.000 0.000 0.298 33 I C -0.224 175.863 176.117 -0.049 0.000 1.128 33 I CA -0.846 60.429 61.300 -0.042 0.000 1.031 33 I CB 1.889 39.860 38.000 -0.049 0.000 1.235 33 I HN 0.287 nan 8.210 nan 0.000 0.423 34 K N 2.923 123.290 120.400 -0.056 0.000 3.551 34 K HA 0.311 4.631 4.320 0.000 0.000 0.224 34 K C 0.040 176.549 176.600 -0.151 0.000 1.133 34 K CA -0.312 55.927 56.287 -0.081 0.000 1.644 34 K CB -0.316 32.146 32.500 -0.063 0.000 2.278 34 K HN 0.693 nan 8.250 nan 0.000 0.616 35 N N 0.606 119.130 118.700 -0.293 0.000 2.395 35 N HA 0.124 4.864 4.740 0.000 0.000 0.246 35 N C 0.576 175.787 175.510 -0.497 0.000 1.246 35 N CA 1.011 53.718 53.050 -0.572 0.000 0.879 35 N CB 0.629 38.330 38.487 -1.309 0.000 1.098 35 N HN 0.609 nan 8.380 nan 0.000 0.444 36 G N 0.541 109.231 108.800 -0.183 0.000 2.384 36 G HA2 0.116 4.077 3.960 0.000 0.000 0.150 36 G HA3 0.116 4.077 3.960 0.000 0.000 0.150 36 G C -1.812 173.258 174.900 0.283 0.000 1.269 36 G CA -0.745 44.449 45.100 0.156 0.000 1.094 36 G HN 0.401 nan 8.290 nan 0.000 0.467 37 L N 0.589 121.900 121.223 0.147 0.000 2.431 37 L HA 0.697 5.037 4.340 0.000 0.000 0.266 37 L C -0.712 176.119 176.870 -0.065 0.000 0.978 37 L CA -0.745 54.131 54.840 0.061 0.000 0.822 37 L CB 2.446 44.561 42.059 0.093 0.000 1.310 37 L HN 0.648 nan 8.230 nan 0.000 0.409 38 I N 1.673 122.163 120.570 -0.134 0.000 2.359 38 I HA 0.439 4.609 4.170 0.000 0.000 0.294 38 I C -0.965 174.923 176.117 -0.382 0.000 0.987 38 I CA -0.155 60.959 61.300 -0.310 0.000 1.225 38 I CB 1.114 38.879 38.000 -0.391 0.000 1.366 38 I HN 0.636 nan 8.210 nan 0.000 0.466 39 C N 7.513 126.550 119.300 -0.439 0.000 2.321 39 C HA 0.440 4.900 4.460 0.000 0.000 0.323 39 C C -0.509 174.297 174.990 -0.306 0.000 1.191 39 C CA -0.660 58.194 59.018 -0.273 0.000 1.455 39 C CB -0.212 27.447 27.740 -0.134 0.000 2.083 39 C HN 0.520 nan 8.230 nan 0.000 0.442 40 F N 3.561 123.511 119.950 -0.000 0.000 2.390 40 F HA 0.441 4.968 4.527 0.001 0.000 0.361 40 F C 0.401 176.206 175.800 0.008 0.000 1.124 40 F CA -0.352 57.639 58.000 -0.016 0.000 1.149 40 F CB 0.450 39.422 39.000 -0.047 0.000 1.160 40 F HN 0.353 nan 8.300 nan 0.000 0.501 41 L N 3.413 124.752 121.223 0.194 0.000 2.272 41 L HA 0.627 4.967 4.340 0.000 0.000 0.289 41 L C 0.251 177.220 176.870 0.165 0.000 1.032 41 L CA -0.464 54.489 54.840 0.187 0.000 0.810 41 L CB 1.121 43.341 42.059 0.269 0.000 1.205 41 L HN 0.725 nan 8.230 nan 0.000 0.422 42 G N 5.748 114.614 108.800 0.110 0.000 2.335 42 G HA2 0.565 4.525 3.960 0.000 0.000 0.316 42 G HA3 0.565 4.525 3.960 0.000 0.000 0.316 42 G C -0.708 174.491 174.900 0.498 0.000 1.129 42 G CA -0.429 44.743 45.100 0.120 0.000 0.899 42 G HN 0.556 nan 8.290 nan 0.000 0.448 43 I N 3.097 124.045 120.570 0.630 0.000 2.328 43 I HA 0.181 4.351 4.170 0.000 0.000 0.287 43 I C 0.471 176.747 176.117 0.266 0.000 1.012 43 I CA -0.876 60.708 61.300 0.474 0.000 1.195 43 I CB 1.029 39.238 38.000 0.349 0.000 1.350 43 I HN 0.465 nan 8.210 nan 0.000 0.464 44 H N 6.654 125.695 119.070 -0.049 0.000 2.771 44 H HA 0.042 4.599 4.556 0.000 0.000 0.364 44 H C 0.847 176.015 175.328 -0.266 0.000 1.133 44 H CA 0.504 56.263 56.048 -0.481 0.000 1.423 44 H CB 1.305 30.903 29.762 -0.273 0.000 1.425 44 H HN 0.658 nan 8.280 nan 0.000 0.606 45 K N 2.343 122.598 120.400 -0.242 0.000 2.103 45 K HA -0.131 4.189 4.320 0.000 0.000 0.207 45 K C 0.628 177.282 176.600 0.088 0.000 1.048 45 K CA 1.764 58.020 56.287 -0.051 0.000 0.930 45 K CB 0.149 32.593 32.500 -0.093 0.000 0.716 45 K HN 0.332 nan 8.250 nan 0.000 0.444 46 N N 1.401 120.306 118.700 0.342 0.000 2.295 46 N HA 0.051 4.791 4.740 0.000 0.000 0.221 46 N C -0.894 174.623 175.510 0.011 0.000 1.129 46 N CA 0.078 53.185 53.050 0.096 0.000 0.836 46 N CB 0.101 38.587 38.487 -0.003 0.000 1.040 46 N HN 0.212 nan 8.380 nan 0.000 0.494 47 D N 0.929 121.311 120.400 -0.030 0.000 2.390 47 D HA 0.047 4.687 4.640 0.000 0.000 0.249 47 D C 0.780 177.071 176.300 -0.014 0.000 1.144 47 D CA 0.408 54.364 54.000 -0.074 0.000 0.880 47 D CB 1.123 41.787 40.800 -0.226 0.000 1.182 47 D HN 0.228 nan 8.370 nan 0.000 0.451 48 T N -0.728 113.931 114.554 0.174 0.000 2.936 48 T HA 0.128 4.479 4.350 0.000 0.000 0.282 48 T C 1.365 176.393 174.700 0.547 0.000 1.003 48 T CA -0.930 61.358 62.100 0.312 0.000 1.005 48 T CB 1.193 70.180 68.868 0.198 0.000 1.097 48 T HN 0.537 nan 8.240 nan 0.000 0.532 49 W N 0.968 122.445 121.300 0.295 0.000 2.335 49 W HA -0.159 4.501 4.660 0.000 0.000 0.311 49 W C 1.731 178.317 176.519 0.112 0.000 1.213 49 W CA 1.538 58.980 57.345 0.161 0.000 1.274 49 W CB -0.054 29.444 29.460 0.062 0.000 1.148 49 W HN 0.796 nan 8.180 nan 0.000 0.498 50 E N 0.394 120.690 120.200 0.162 0.000 2.187 50 E HA -0.250 4.100 4.350 0.000 0.000 0.199 50 E C 1.493 178.084 176.600 -0.015 0.000 1.004 50 E CA 1.765 58.188 56.400 0.039 0.000 0.813 50 E CB -0.554 29.194 29.700 0.079 0.000 0.736 50 E HN 0.462 nan 8.360 nan 0.000 0.468 51 D N 0.220 120.644 120.400 0.040 0.000 2.103 51 D HA -0.061 4.579 4.640 0.000 0.000 0.199 51 D C 1.952 178.250 176.300 -0.003 0.000 0.978 51 D CA 1.212 55.241 54.000 0.049 0.000 0.829 51 D CB -0.190 40.675 40.800 0.108 0.000 0.981 51 D HN 0.116 nan 8.370 nan 0.000 0.464 52 A N 1.174 123.943 122.820 -0.085 0.000 1.903 52 A HA -0.202 4.118 4.320 0.000 0.000 0.219 52 A C 2.236 179.532 177.584 -0.481 0.000 1.191 52 A CA 1.295 53.126 52.037 -0.344 0.000 0.638 52 A CB -0.861 17.636 19.000 -0.840 0.000 0.823 52 A HN 0.216 nan 8.150 nan 0.000 0.451 53 L N -2.337 118.554 121.223 -0.554 0.000 2.217 53 L HA -0.043 4.297 4.340 0.000 0.000 0.211 53 L C 2.244 178.983 176.870 -0.218 0.000 1.107 53 L CA 1.574 56.146 54.840 -0.446 0.000 0.783 53 L CB -0.511 41.312 42.059 -0.395 0.000 0.919 53 L HN 0.546 nan 8.230 nan 0.000 0.442 54 Y N -0.700 119.466 120.300 -0.224 0.000 2.184 54 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 54 Y C 2.322 178.135 175.900 -0.146 0.000 1.129 54 Y CA 1.465 59.475 58.100 -0.148 0.000 1.144 54 Y CB 0.036 38.434 38.460 -0.103 0.000 0.995 54 Y HN 0.051 nan 8.280 nan 0.000 0.513 55 I N 0.424 120.946 120.570 -0.080 0.000 2.151 55 I HA -0.343 3.827 4.170 0.000 0.000 0.243 55 I C 2.429 178.431 176.117 -0.192 0.000 1.080 55 I CA 1.677 62.907 61.300 -0.116 0.000 1.339 55 I CB -1.369 36.616 38.000 -0.024 0.000 1.039 55 I HN 0.313 nan 8.210 nan 0.000 0.409 56 I N 0.294 120.648 120.570 -0.360 0.000 2.127 56 I HA -0.333 3.837 4.170 0.000 0.000 0.241 56 I C 2.821 178.759 176.117 -0.298 0.000 1.075 56 I CA 1.507 62.464 61.300 -0.572 0.000 1.334 56 I CB -0.427 37.035 38.000 -0.897 0.000 1.040 56 I HN 0.169 nan 8.210 nan 0.000 0.405 57 R N 0.878 121.202 120.500 -0.294 0.000 2.105 57 R HA -0.180 4.160 4.340 0.000 0.000 0.239 57 R C 2.242 178.404 176.300 -0.230 0.000 1.135 57 R CA 1.306 57.264 56.100 -0.236 0.000 0.967 57 R CB 0.062 30.221 30.300 -0.235 0.000 0.861 57 R HN 0.115 nan 8.270 nan 0.000 0.442 58 K N 0.191 120.409 120.400 -0.304 0.000 2.007 58 K HA -0.076 4.244 4.320 0.000 0.000 0.206 58 K C 2.201 178.747 176.600 -0.090 0.000 1.047 58 K CA 1.413 57.553 56.287 -0.245 0.000 0.937 58 K CB -0.898 31.408 32.500 -0.324 0.000 0.718 58 K HN 0.253 nan 8.250 nan 0.000 0.438 59 C N 1.262 120.551 119.300 -0.017 0.000 2.398 59 C HA -0.084 4.376 4.460 0.000 0.000 0.276 59 C C 2.825 177.876 174.990 0.102 0.000 1.222 59 C CA 0.627 59.702 59.018 0.094 0.000 1.746 59 C CB -1.037 26.853 27.740 0.249 0.000 2.039 59 C HN 0.369 nan 8.230 nan 0.000 0.470 60 L N 0.697 121.967 121.223 0.078 0.000 2.291 60 L HA -0.063 4.277 4.340 0.000 0.000 0.214 60 L C 1.947 178.792 176.870 -0.041 0.000 1.120 60 L CA 1.223 56.066 54.840 0.005 0.000 0.799 60 L CB -0.418 41.621 42.059 -0.034 0.000 0.925 60 L HN 0.544 nan 8.230 nan 0.000 0.446 61 N N -1.053 117.628 118.700 -0.031 0.000 2.239 61 N HA 0.177 4.917 4.740 0.000 0.000 0.208 61 N C 0.419 175.934 175.510 0.009 0.000 1.200 61 N CA -0.117 52.915 53.050 -0.031 0.000 0.895 61 N CB 0.922 39.372 38.487 -0.062 0.000 1.085 61 N HN 0.152 nan 8.380 nan 0.000 0.500 62 L N 2.450 123.681 121.223 0.014 0.000 2.601 62 L HA 0.004 4.344 4.340 0.000 0.000 0.277 62 L C 0.517 177.459 176.870 0.119 0.000 1.219 62 L CA 0.416 55.278 54.840 0.038 0.000 0.915 62 L CB 0.207 42.273 42.059 0.011 0.000 1.160 62 L HN -0.164 nan 8.230 nan 0.000 0.494 63 R N 5.253 125.832 120.500 0.132 0.000 2.419 63 R HA 0.211 4.551 4.340 0.000 0.000 0.305 63 R C 0.322 176.793 176.300 0.285 0.000 1.242 63 R CA -0.098 56.127 56.100 0.209 0.000 1.105 63 R CB 0.239 30.642 30.300 0.171 0.000 1.116 63 R HN 0.617 nan 8.270 nan 0.000 0.523 64 L N 0.720 122.101 121.223 0.265 0.000 2.766 64 L HA 0.299 4.639 4.340 0.000 0.000 0.242 64 L C 0.189 176.933 176.870 -0.209 0.000 1.136 64 L CA -0.183 54.696 54.840 0.064 0.000 0.933 64 L CB 0.325 42.232 42.059 -0.253 0.000 1.241 64 L HN 0.423 nan 8.230 nan 0.000 0.522 65 W N 0.935 122.266 121.300 0.050 0.000 2.606 65 W HA 0.350 5.010 4.660 0.000 0.000 0.332 65 W C -0.228 176.236 176.519 -0.090 0.000 1.052 65 W CA -0.933 56.393 57.345 -0.031 0.000 1.223 65 W CB 1.294 30.779 29.460 0.043 0.000 1.383 65 W HN -0.063 nan 8.180 nan 0.000 0.524 66 N N 2.070 120.787 118.700 0.028 0.000 2.354 66 N HA 0.105 4.846 4.740 0.000 0.000 0.246 66 N C -0.241 175.290 175.510 0.035 0.000 1.285 66 N CA 0.131 53.151 53.050 -0.050 0.000 0.925 66 N CB 0.617 39.014 38.487 -0.151 0.000 1.174 66 N HN 0.413 nan 8.380 nan 0.000 0.478 70 K N 1.270 121.671 120.400 0.000 0.000 2.375 70 K HA 0.613 4.933 4.320 0.000 0.000 0.249 70 K C -0.878 175.709 176.600 -0.021 0.000 0.942 70 K CA -0.177 56.116 56.287 0.010 0.000 0.806 70 K CB 2.105 34.624 32.500 0.032 0.000 1.227 70 K HN 0.514 nan 8.250 nan 0.000 0.430 71 T N -2.182 112.356 114.554 -0.026 0.000 2.909 71 T HA 0.264 4.614 4.350 0.000 0.000 0.286 71 T C -0.207 174.464 174.700 -0.048 0.000 1.002 71 T CA -0.620 61.370 62.100 -0.184 0.000 1.074 71 T CB -0.099 68.642 68.868 -0.212 0.000 0.984 71 T HN 0.791 nan 8.240 nan 0.000 0.495 72 W N 0.527 121.845 121.300 0.030 0.000 6.351 72 W HA -0.173 4.487 4.660 -0.000 0.000 0.403 72 W C 0.438 176.985 176.519 0.047 0.000 1.540 72 W CA 0.700 58.061 57.345 0.028 0.000 1.055 72 W CB -2.254 27.208 29.460 0.004 0.000 2.721 72 W HN 0.942 nan 8.180 nan 0.000 1.542 73 D N 0.065 120.566 120.400 0.169 0.000 2.414 73 D HA 0.028 4.668 4.640 0.000 0.000 0.237 73 D C 1.167 177.546 176.300 0.132 0.000 0.975 73 D CA 1.040 55.118 54.000 0.130 0.000 0.917 73 D CB 0.323 41.167 40.800 0.074 0.000 1.061 73 D HN -0.185 nan 8.370 nan 0.000 0.480 74 K N 0.926 121.421 120.400 0.159 0.000 2.156 74 K HA 0.327 4.647 4.320 0.000 0.000 0.250 74 K C -0.240 176.514 176.600 0.258 0.000 0.955 74 K CA -0.644 55.722 56.287 0.132 0.000 0.855 74 K CB 1.700 34.221 32.500 0.034 0.000 1.101 74 K HN 0.242 nan 8.250 nan 0.000 0.434 75 N N -1.365 117.424 118.700 0.148 0.000 2.643 75 N HA 0.138 4.879 4.740 0.000 0.000 0.305 75 N C 1.026 176.558 175.510 0.037 0.000 1.283 75 N CA -0.625 52.560 53.050 0.226 0.000 0.946 75 N CB -0.232 38.322 38.487 0.111 0.000 1.149 75 N HN 0.094 nan 8.380 nan 0.000 0.600 76 V N 0.106 120.085 119.914 0.108 0.000 2.231 76 V HA -0.281 3.839 4.120 0.000 0.000 0.248 76 V C 2.126 178.073 176.094 -0.245 0.000 1.054 76 V CA 2.146 64.400 62.300 -0.078 0.000 1.015 76 V CB -1.162 30.688 31.823 0.045 0.000 0.638 76 V HN 0.649 nan 8.190 nan 0.000 0.444 77 K N 0.330 120.530 120.400 -0.333 0.000 2.032 77 K HA -0.211 4.109 4.320 0.000 0.000 0.209 77 K C 1.928 178.402 176.600 -0.210 0.000 1.048 77 K CA 1.816 57.862 56.287 -0.402 0.000 0.927 77 K CB -0.575 31.643 32.500 -0.469 0.000 0.712 77 K HN 0.449 nan 8.250 nan 0.000 0.441 78 D N 0.763 121.043 120.400 -0.200 0.000 2.228 78 D HA -0.146 4.494 4.640 0.000 0.000 0.203 78 D C 1.473 177.609 176.300 -0.273 0.000 0.988 78 D CA 1.196 55.088 54.000 -0.180 0.000 0.864 78 D CB 0.042 40.766 40.800 -0.128 0.000 0.928 78 D HN 0.203 nan 8.370 nan 0.000 0.469 79 L N -0.542 120.407 121.223 -0.456 0.000 2.766 79 L HA 0.191 4.531 4.340 0.000 0.000 0.242 79 L C 0.581 177.015 176.870 -0.727 0.000 1.136 79 L CA -0.106 54.288 54.840 -0.743 0.000 0.933 79 L CB 0.081 41.325 42.059 -1.357 0.000 1.241 79 L HN -0.058 nan 8.230 nan 0.000 0.522 80 N N -0.136 118.349 118.700 -0.358 0.000 2.754 80 N HA -0.221 4.519 4.740 0.000 0.000 0.248 80 N C -0.409 175.101 175.510 0.000 0.000 1.093 80 N CA 0.064 53.056 53.050 -0.096 0.000 0.699 80 N CB -0.403 38.031 38.487 -0.089 0.000 1.016 80 N HN 0.165 nan 8.380 nan 0.000 0.552 81 Y N 0.949 121.191 120.300 -0.096 0.000 2.286 81 Y HA 0.358 4.908 4.550 0.000 0.000 0.347 81 Y C 1.267 177.188 175.900 0.035 0.000 1.351 81 Y CA -0.111 57.923 58.100 -0.110 0.000 1.640 81 Y CB 0.408 38.674 38.460 -0.322 0.000 1.560 81 Y HN 0.078 nan 8.280 nan 0.000 0.574 82 E N -0.193 120.123 120.200 0.193 0.000 2.264 82 E HA 0.642 4.992 4.350 0.000 0.000 0.260 82 E C -1.631 175.021 176.600 0.086 0.000 0.961 82 E CA -0.784 55.682 56.400 0.111 0.000 0.834 82 E CB 1.666 31.382 29.700 0.027 0.000 1.230 82 E HN 0.241 nan 8.360 nan 0.000 0.412 83 L N 1.820 123.051 121.223 0.015 0.000 2.406 83 L HA 0.357 4.697 4.340 0.000 0.000 0.272 83 L C -1.539 175.237 176.870 -0.157 0.000 0.980 83 L CA -0.534 54.256 54.840 -0.082 0.000 0.831 83 L CB 1.520 43.483 42.059 -0.161 0.000 1.253 83 L HN 0.303 nan 8.230 nan 0.000 0.406 84 L N 5.461 126.583 121.223 -0.167 0.000 2.276 84 L HA 0.599 4.939 4.340 0.000 0.000 0.286 84 L C -0.840 175.889 176.870 -0.235 0.000 1.024 84 L CA -0.215 54.518 54.840 -0.179 0.000 0.826 84 L CB 0.792 42.761 42.059 -0.151 0.000 1.211 84 L HN 0.301 nan 8.230 nan 0.000 0.422 85 I N 6.781 127.230 120.570 -0.200 0.000 2.312 85 I HA 0.413 4.583 4.170 0.000 0.000 0.290 85 I C -0.312 175.825 176.117 0.033 0.000 1.008 85 I CA -0.581 60.629 61.300 -0.150 0.000 1.226 85 I CB 1.205 39.064 38.000 -0.235 0.000 1.371 85 I HN 0.220 nan 8.210 nan 0.000 0.468 86 V N 4.505 124.405 119.914 -0.023 0.000 2.531 86 V HA 0.327 4.447 4.120 0.000 0.000 0.301 86 V C 0.409 176.529 176.094 0.043 0.000 1.034 86 V CA -0.737 61.562 62.300 -0.003 0.000 0.865 86 V CB 1.963 33.736 31.823 -0.085 0.000 0.995 86 V HN 0.830 nan 8.190 nan 0.000 0.424 87 S N 3.843 119.458 115.700 -0.142 0.000 2.531 87 S HA 0.306 4.776 4.470 0.000 0.000 0.279 87 S C -0.307 174.197 174.600 -0.160 0.000 1.305 87 S CA -0.279 57.796 58.200 -0.209 0.000 1.058 87 S CB 0.262 63.014 63.200 -0.746 0.000 0.899 87 S HN 0.701 nan 8.310 nan 0.000 0.493 88 Q N 4.571 124.330 119.800 -0.068 0.000 3.021 88 Q HA 0.148 4.488 4.340 0.000 0.000 0.234 88 Q C 0.237 176.148 176.000 -0.149 0.000 0.930 88 Q CA -0.306 55.387 55.803 -0.183 0.000 0.714 88 Q CB 0.778 29.439 28.738 -0.130 0.000 1.325 88 Q HN 0.909 nan 8.270 nan 0.000 0.473 89 F N 0.402 120.300 119.950 -0.086 0.000 2.250 89 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 89 F C 1.934 177.724 175.800 -0.017 0.000 1.077 89 F CA 1.516 59.517 58.000 0.002 0.000 1.348 89 F CB -0.960 37.997 39.000 -0.072 0.000 1.040 89 F HN 0.333 nan 8.300 nan 0.000 0.509 90 T N -0.891 113.171 114.554 -0.821 0.000 2.897 90 T HA -0.188 4.162 4.350 0.000 0.000 0.271 90 T C 1.822 176.470 174.700 -0.086 0.000 1.084 90 T CA 1.464 63.249 62.100 -0.525 0.000 1.123 90 T CB -1.079 67.404 68.868 -0.643 0.000 0.865 90 T HN 0.531 nan 8.240 nan 0.000 0.496 91 L N -0.946 120.179 121.223 -0.163 0.000 2.450 91 L HA 0.124 4.464 4.340 0.000 0.000 0.224 91 L C 1.002 177.725 176.870 -0.245 0.000 1.149 91 L CA 0.831 55.541 54.840 -0.217 0.000 0.816 91 L CB -0.280 41.593 42.059 -0.310 0.000 0.932 91 L HN 0.265 nan 8.230 nan 0.000 0.449 92 F N -0.662 119.405 119.950 0.195 0.000 2.772 92 F HA 0.297 4.824 4.527 -0.000 0.000 0.302 92 F C 1.349 177.332 175.800 0.306 0.000 1.136 92 F CA -0.839 57.295 58.000 0.224 0.000 1.322 92 F CB -0.126 38.988 39.000 0.190 0.000 0.967 92 F HN -0.184 nan 8.300 nan 0.000 0.513 93 G N 0.908 109.987 108.800 0.465 0.000 2.360 93 G HA2 0.096 4.056 3.960 0.000 0.000 0.279 93 G HA3 0.096 4.056 3.960 0.000 0.000 0.279 93 G C -0.279 174.702 174.900 0.135 0.000 1.189 93 G CA -0.414 44.875 45.100 0.316 0.000 0.941 93 G HN 0.355 nan 8.290 nan 0.000 0.445 94 N N 0.821 119.557 118.700 0.060 0.000 2.444 94 N HA 0.343 5.083 4.740 0.000 0.000 0.271 94 N C 1.100 176.604 175.510 -0.010 0.000 1.069 94 N CA -0.070 53.007 53.050 0.044 0.000 0.965 94 N CB 0.903 39.418 38.487 0.046 0.000 1.092 94 N HN 0.310 nan 8.380 nan 0.000 0.476 95 T N -0.333 114.221 114.554 0.001 0.000 3.231 95 T HA 0.219 4.569 4.350 0.000 0.000 0.292 95 T C 0.940 175.633 174.700 -0.011 0.000 1.001 95 T CA -0.376 61.715 62.100 -0.015 0.000 0.920 95 T CB -0.071 68.789 68.868 -0.012 0.000 1.140 95 T HN 0.420 nan 8.240 nan 0.000 0.525 96 K N 1.218 121.616 120.400 -0.004 0.000 2.032 96 K HA -0.040 4.280 4.320 0.000 0.000 0.209 96 K C 1.947 178.541 176.600 -0.011 0.000 1.048 96 K CA 1.286 57.571 56.287 -0.003 0.000 0.927 96 K CB -0.030 32.473 32.500 0.004 0.000 0.712 96 K HN 0.137 nan 8.250 nan 0.000 0.441 97 K N 0.281 120.671 120.400 -0.017 0.000 2.027 97 K HA 0.046 4.366 4.320 0.000 0.000 0.215 97 K C 1.143 177.729 176.600 -0.023 0.000 1.027 97 K CA 1.136 57.410 56.287 -0.021 0.000 0.967 97 K CB -0.793 31.690 32.500 -0.029 0.000 0.867 97 K HN 0.194 nan 8.250 nan 0.000 0.449 98 G N -0.505 108.277 108.800 -0.030 0.000 2.510 98 G HA2 0.047 4.007 3.960 0.000 0.000 0.280 98 G HA3 0.047 4.007 3.960 0.000 0.000 0.280 98 G C 0.201 175.086 174.900 -0.025 0.000 1.386 98 G CA -0.320 44.764 45.100 -0.027 0.000 1.047 98 G HN 0.333 nan 8.290 nan 0.000 0.527 99 N N -0.964 117.724 118.700 -0.020 0.000 2.388 99 N HA 0.010 4.750 4.740 0.000 0.000 0.176 99 N C 0.695 176.195 175.510 -0.017 0.000 1.062 99 N CA 0.177 53.217 53.050 -0.016 0.000 0.895 99 N CB 0.287 38.769 38.487 -0.009 0.000 1.018 99 N HN 0.388 nan 8.380 nan 0.000 0.456 100 K N 2.557 122.944 120.400 -0.022 0.000 2.383 100 K HA 0.144 4.464 4.320 0.000 0.000 0.286 100 K C -2.403 174.145 176.600 -0.086 0.000 1.051 100 K CA -1.276 54.992 56.287 -0.032 0.000 0.974 100 K CB 0.664 33.149 32.500 -0.024 0.000 0.968 100 K HN -0.069 nan 8.250 nan 0.000 0.475 101 P HA 0.108 nan 4.420 nan 0.000 0.276 101 P C -1.487 175.490 177.300 -0.539 0.000 1.244 101 P CA -0.438 62.509 63.100 -0.255 0.000 0.801 101 P CB 0.722 32.312 31.700 -0.183 0.000 1.006 102 D N 1.061 121.184 120.400 -0.461 0.000 2.375 102 D HA 0.203 4.843 4.640 0.000 0.000 0.247 102 D C -1.136 174.938 176.300 -0.376 0.000 1.061 102 D CA -0.538 53.189 54.000 -0.455 0.000 0.834 102 D CB 0.951 41.672 40.800 -0.131 0.000 1.247 102 D HN 0.147 nan 8.370 nan 0.000 0.489 103 F N 1.509 121.580 119.950 0.203 0.000 2.848 103 F HA 0.268 4.795 4.527 -0.000 0.000 0.321 103 F C 1.008 176.837 175.800 0.048 0.000 1.281 103 F CA -0.738 57.374 58.000 0.185 0.000 1.209 103 F CB 0.088 39.245 39.000 0.262 0.000 1.152 103 F HN 0.429 nan 8.300 nan 0.000 0.521 104 H N -0.617 118.507 119.070 0.090 0.000 2.563 104 H HA 0.204 4.760 4.556 -0.000 0.000 0.264 104 H C 1.684 176.982 175.328 -0.051 0.000 0.957 104 H CA 0.731 56.790 56.048 0.019 0.000 1.173 104 H CB 0.454 30.211 29.762 -0.009 0.000 1.420 104 H HN 0.252 nan 8.280 nan 0.000 0.551 105 L N 0.028 121.247 121.223 -0.007 0.000 2.509 105 L HA 0.232 4.572 4.340 0.000 0.000 0.222 105 L C 0.958 177.527 176.870 -0.503 0.000 1.123 105 L CA 0.219 54.872 54.840 -0.312 0.000 0.856 105 L CB -0.243 41.593 42.059 -0.371 0.000 0.985 105 L HN 0.108 nan 8.230 nan 0.000 0.456 106 A N 0.342 123.068 122.820 -0.156 0.000 2.404 106 A HA 0.189 4.509 4.320 0.000 0.000 0.273 106 A C 0.578 178.115 177.584 -0.078 0.000 1.144 106 A CA -0.275 51.740 52.037 -0.037 0.000 0.806 106 A CB -0.170 18.990 19.000 0.266 0.000 1.080 106 A HN 0.174 nan 8.150 nan 0.000 0.509 107 K N 1.975 122.331 120.400 -0.073 0.000 2.518 107 K HA -0.042 4.278 4.320 0.000 0.000 0.276 107 K C 0.533 177.124 176.600 -0.014 0.000 0.974 107 K CA 0.093 56.352 56.287 -0.047 0.000 0.986 107 K CB 0.408 32.889 32.500 -0.031 0.000 0.901 107 K HN 0.808 nan 8.250 nan 0.000 0.497 108 E N 5.082 125.265 120.200 -0.028 0.000 2.406 108 E HA -0.031 4.319 4.350 0.000 0.000 0.258 108 E C -1.856 174.743 176.600 -0.002 0.000 1.043 108 E CA -1.530 54.848 56.400 -0.036 0.000 0.929 108 E CB 0.763 30.443 29.700 -0.034 0.000 0.969 108 E HN 0.399 nan 8.360 nan 0.000 0.462 109 P HA -0.272 nan 4.420 nan 0.000 0.226 109 P C 0.630 177.900 177.300 -0.050 0.000 1.154 109 P CA 1.544 64.666 63.100 0.038 0.000 0.901 109 P CB 0.200 31.897 31.700 -0.005 0.000 0.788 110 N N -0.700 117.964 118.700 -0.059 0.000 2.106 110 N HA -0.127 4.613 4.740 0.000 0.000 0.188 110 N C 1.549 177.024 175.510 -0.059 0.000 1.029 110 N CA 1.211 54.210 53.050 -0.085 0.000 0.848 110 N CB -0.705 37.752 38.487 -0.049 0.000 1.007 110 N HN 0.371 nan 8.380 nan 0.000 0.423 111 E N 0.328 120.527 120.200 -0.001 0.000 2.482 111 E HA 0.090 4.440 4.350 0.000 0.000 0.196 111 E C 1.468 178.146 176.600 0.130 0.000 1.047 111 E CA 0.236 56.669 56.400 0.055 0.000 0.869 111 E CB 0.132 29.859 29.700 0.045 0.000 0.836 111 E HN 0.336 nan 8.360 nan 0.000 0.520 112 A N 0.887 123.781 122.820 0.123 0.000 1.911 112 A HA -0.053 4.267 4.320 0.000 0.000 0.212 112 A C 2.038 179.766 177.584 0.241 0.000 1.189 112 A CA 0.281 52.502 52.037 0.307 0.000 0.639 112 A CB -0.264 18.999 19.000 0.439 0.000 0.839 112 A HN 0.233 nan 8.150 nan 0.000 0.449 113 L N 0.392 121.379 121.223 -0.394 0.000 2.079 113 L HA -0.136 4.204 4.340 0.000 0.000 0.210 113 L C 2.051 178.885 176.870 -0.059 0.000 1.081 113 L CA 1.842 56.226 54.840 -0.761 0.000 0.752 113 L CB -0.450 41.092 42.059 -0.861 0.000 0.896 113 L HN 0.445 nan 8.230 nan 0.000 0.433 114 I N -2.004 118.593 120.570 0.046 0.000 2.286 114 I HA -0.251 3.919 4.170 0.000 0.000 0.245 114 I C 2.248 178.523 176.117 0.263 0.000 1.104 114 I CA 1.240 62.619 61.300 0.131 0.000 1.397 114 I CB -0.422 37.642 38.000 0.108 0.000 1.072 114 I HN 0.192 nan 8.210 nan 0.000 0.417 115 F N 0.566 120.641 119.950 0.209 0.000 2.113 115 F HA -0.274 4.253 4.527 0.000 0.000 0.297 115 F C 2.602 178.620 175.800 0.364 0.000 1.103 115 F CA 1.548 59.725 58.000 0.295 0.000 1.248 115 F CB -0.294 38.883 39.000 0.294 0.000 0.999 115 F HN -0.020 nan 8.300 nan 0.000 0.475 116 Y N 1.477 122.040 120.300 0.438 0.000 2.070 116 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 116 Y C 2.314 178.370 175.900 0.260 0.000 1.148 116 Y CA 2.213 60.547 58.100 0.391 0.000 1.125 116 Y CB -0.805 38.019 38.460 0.607 0.000 0.975 116 Y HN -0.005 nan 8.280 nan 0.000 0.492 117 N N 0.652 119.561 118.700 0.349 0.000 2.258 117 N HA -0.185 4.555 4.740 0.000 0.000 0.187 117 N C 1.616 177.177 175.510 0.085 0.000 1.012 117 N CA 1.480 54.634 53.050 0.174 0.000 0.870 117 N CB -0.310 38.292 38.487 0.192 0.000 0.977 117 N HN 0.490 nan 8.380 nan 0.000 0.434 118 K N 0.496 120.955 120.400 0.100 0.000 2.103 118 K HA 0.073 4.393 4.320 0.000 0.000 0.204 118 K C 2.004 178.744 176.600 0.235 0.000 1.052 118 K CA 0.593 56.950 56.287 0.116 0.000 0.945 118 K CB 0.006 32.545 32.500 0.066 0.000 0.722 118 K HN 0.167 nan 8.250 nan 0.000 0.443 119 I N 1.048 121.653 120.570 0.058 0.000 2.353 119 I HA -0.243 3.927 4.170 0.000 0.000 0.248 119 I C 2.026 178.158 176.117 0.025 0.000 1.119 119 I CA 0.567 61.814 61.300 -0.090 0.000 1.417 119 I CB -0.150 37.754 38.000 -0.160 0.000 1.078 119 I HN 0.067 nan 8.210 nan 0.000 0.421 120 I N 0.606 121.172 120.570 -0.006 0.000 2.113 120 I HA -0.300 3.870 4.170 0.000 0.000 0.238 120 I C 2.262 178.447 176.117 0.114 0.000 1.070 120 I CA 1.634 62.961 61.300 0.044 0.000 1.332 120 I CB -1.418 36.501 38.000 -0.136 0.000 1.044 120 I HN 0.264 nan 8.210 nan 0.000 0.402 121 D N 0.623 121.070 120.400 0.078 0.000 2.157 121 D HA -0.274 4.366 4.640 0.000 0.000 0.191 121 D C 2.072 178.435 176.300 0.105 0.000 1.004 121 D CA 1.898 55.948 54.000 0.083 0.000 0.854 121 D CB -0.063 40.779 40.800 0.071 0.000 0.936 121 D HN 0.379 nan 8.370 nan 0.000 0.446 122 E N -0.765 119.508 120.200 0.121 0.000 2.358 122 E HA -0.081 4.269 4.350 0.000 0.000 0.195 122 E C 1.835 178.442 176.600 0.013 0.000 1.010 122 E CA 0.387 56.840 56.400 0.087 0.000 0.856 122 E CB -0.330 29.451 29.700 0.134 0.000 0.795 122 E HN 0.179 nan 8.360 nan 0.000 0.504 123 F N 1.152 121.102 119.950 -0.001 0.000 2.128 123 F HA 0.007 4.534 4.527 0.000 0.000 0.295 123 F C 1.970 177.805 175.800 0.059 0.000 1.100 123 F CA 1.426 59.433 58.000 0.012 0.000 1.260 123 F CB -0.092 38.899 39.000 -0.015 0.000 1.009 123 F HN -0.006 nan 8.300 nan 0.000 0.476 124 K N -0.110 120.432 120.400 0.237 0.000 2.001 124 K HA -0.161 4.159 4.320 0.000 0.000 0.208 124 K C 2.057 178.718 176.600 0.101 0.000 1.048 124 K CA 1.104 57.464 56.287 0.121 0.000 0.932 124 K CB -0.339 32.197 32.500 0.060 0.000 0.715 124 K HN 0.000 nan 8.250 nan 0.000 0.437 125 K N 1.199 121.652 120.400 0.089 0.000 2.144 125 K HA -0.251 4.069 4.320 0.000 0.000 0.209 125 K C 1.940 178.591 176.600 0.084 0.000 1.047 125 K CA 1.622 57.952 56.287 0.072 0.000 0.927 125 K CB -0.092 32.448 32.500 0.067 0.000 0.716 125 K HN 0.303 nan 8.250 nan 0.000 0.454 126 Q N -1.588 118.277 119.800 0.108 0.000 2.280 126 Q HA -0.047 4.293 4.340 0.000 0.000 0.201 126 Q C 0.293 176.406 176.000 0.188 0.000 0.890 126 Q CA 0.003 55.865 55.803 0.098 0.000 0.947 126 Q CB 0.429 29.182 28.738 0.025 0.000 1.081 126 Q HN 0.249 nan 8.270 nan 0.000 0.502 127 Y N -1.297 119.031 120.300 0.047 0.000 2.793 127 Y HA 0.327 4.877 4.550 0.000 0.000 0.114 127 Y C -1.339 174.580 175.900 0.032 0.000 0.937 127 Y CA -0.108 58.019 58.100 0.045 0.000 1.872 127 Y CB 0.690 39.198 38.460 0.080 0.000 1.213 127 Y HN 0.008 nan 8.280 nan 0.000 0.218 128 N N 1.200 119.811 118.700 -0.148 0.000 2.666 128 N HA 0.137 4.877 4.740 0.000 0.000 0.260 128 N C -1.636 173.717 175.510 -0.261 0.000 1.077 128 N CA 0.397 53.243 53.050 -0.339 0.000 1.026 128 N CB 1.225 39.282 38.487 -0.716 0.000 1.653 128 N HN 0.489 nan 8.380 nan 0.000 0.533 129 D N 0.823 121.141 120.400 -0.137 0.000 2.325 129 D HA 0.038 4.678 4.640 0.000 0.000 0.234 129 D C 0.269 176.510 176.300 -0.097 0.000 1.122 129 D CA 0.279 54.228 54.000 -0.085 0.000 0.850 129 D CB 0.246 41.025 40.800 -0.036 0.000 0.921 129 D HN 0.586 nan 8.370 nan 0.000 0.513 130 D N -0.071 120.240 120.400 -0.149 0.000 2.454 130 D HA -0.014 4.627 4.640 0.000 0.000 0.214 130 D C 1.216 177.432 176.300 -0.140 0.000 1.088 130 D CA 0.022 53.950 54.000 -0.121 0.000 0.855 130 D CB 0.479 41.216 40.800 -0.104 0.000 1.025 130 D HN -0.079 nan 8.370 nan 0.000 0.502 131 K N 0.475 120.736 120.400 -0.232 0.000 2.418 131 K HA 0.118 4.438 4.320 0.000 0.000 0.195 131 K C 0.675 177.215 176.600 -0.101 0.000 1.035 131 K CA 0.108 56.280 56.287 -0.192 0.000 1.003 131 K CB 1.183 33.449 32.500 -0.390 0.000 0.793 131 K HN 0.240 nan 8.250 nan 0.000 0.494 132 I N 2.927 123.431 120.570 -0.111 0.000 2.312 132 I HA 0.175 4.345 4.170 0.000 0.000 0.290 132 I C -0.011 176.050 176.117 -0.094 0.000 1.008 132 I CA -0.693 60.540 61.300 -0.111 0.000 1.226 132 I CB 1.062 39.006 38.000 -0.093 0.000 1.371 132 I HN -0.251 nan 8.210 nan 0.000 0.468 133 K N 7.151 127.490 120.400 -0.101 0.000 2.208 133 K HA 0.702 5.022 4.320 0.000 0.000 0.247 133 K C -0.263 176.309 176.600 -0.048 0.000 0.953 133 K CA -0.640 55.610 56.287 -0.061 0.000 0.837 133 K CB 2.861 35.330 32.500 -0.052 0.000 1.131 133 K HN 0.654 nan 8.250 nan 0.000 0.431 134 I N -2.913 117.664 120.570 0.011 0.000 3.170 134 I HA 0.727 4.897 4.170 0.000 0.000 0.312 134 I C 0.441 176.598 176.117 0.067 0.000 1.085 134 I CA -1.058 60.295 61.300 0.089 0.000 0.999 134 I CB 1.909 40.027 38.000 0.196 0.000 1.233 134 I HN 0.492 nan 8.210 nan 0.000 0.467 135 G N 1.366 110.216 108.800 0.084 0.000 2.574 135 G HA2 0.403 4.363 3.960 0.000 0.000 0.248 135 G HA3 0.403 4.363 3.960 0.000 0.000 0.248 135 G C -0.735 174.189 174.900 0.040 0.000 1.422 135 G CA -0.580 44.528 45.100 0.013 0.000 1.051 135 G HN 0.497 nan 8.290 nan 0.000 0.560 136 K N -0.037 120.371 120.400 0.013 0.000 2.307 136 K HA 0.316 4.637 4.320 0.000 0.000 0.263 136 K C -0.958 175.665 176.600 0.039 0.000 0.973 136 K CA -0.753 55.568 56.287 0.056 0.000 0.846 136 K CB 1.507 34.048 32.500 0.068 0.000 1.100 136 K HN 0.373 nan 8.250 nan 0.000 0.438 137 F N 0.980 120.886 119.950 -0.073 0.000 2.629 137 F HA 0.015 4.542 4.527 0.000 0.000 0.369 137 F C 1.646 177.419 175.800 -0.046 0.000 1.125 137 F CA 2.037 59.963 58.000 -0.124 0.000 1.330 137 F CB 0.566 39.493 39.000 -0.121 0.000 1.071 137 F HN 0.908 nan 8.300 nan 0.000 0.595 138 G N 3.219 112.152 108.800 0.221 0.000 2.238 138 G HA2 -0.357 3.603 3.960 0.000 0.000 0.270 138 G HA3 -0.357 3.603 3.960 0.000 0.000 0.270 138 G C 0.226 175.205 174.900 0.131 0.000 0.977 138 G CA 0.378 45.622 45.100 0.239 0.000 0.639 138 G HN 0.665 nan 8.290 nan 0.000 0.544 139 N N -0.724 118.029 118.700 0.088 0.000 2.495 139 N HA 0.397 5.137 4.740 0.000 0.000 0.280 139 N C -0.477 175.076 175.510 0.072 0.000 1.168 139 N CA -0.532 52.574 53.050 0.093 0.000 0.978 139 N CB 0.946 39.486 38.487 0.088 0.000 1.191 139 N HN 0.174 nan 8.380 nan 0.000 0.497 140 Y N 1.353 121.664 120.300 0.019 0.000 2.465 140 Y HA 0.170 4.720 4.550 0.000 0.000 0.331 140 Y C -0.346 175.556 175.900 0.003 0.000 1.102 140 Y CA 0.276 58.380 58.100 0.008 0.000 1.358 140 Y CB 0.318 38.785 38.460 0.012 0.000 1.213 140 Y HN 0.331 nan 8.280 nan 0.000 0.525 141 M N 6.156 125.355 119.600 -0.667 0.000 2.321 141 M HA 0.244 4.724 4.480 0.000 0.000 0.315 141 M C -1.079 174.913 176.300 -0.515 0.000 1.052 141 M CA -0.590 54.471 55.300 -0.397 0.000 0.936 141 M CB 1.803 34.272 32.600 -0.218 0.000 1.639 141 M HN 0.713 nan 8.290 nan 0.000 0.433 142 N N 3.517 122.102 118.700 -0.191 0.000 2.421 142 N HA 0.681 5.421 4.740 0.000 0.000 0.285 142 N C -1.633 173.853 175.510 -0.040 0.000 1.027 142 N CA -0.459 52.547 53.050 -0.074 0.000 0.918 142 N CB 1.011 39.545 38.487 0.079 0.000 1.152 142 N HN 0.617 nan 8.380 nan 0.000 0.485 143 I N 1.992 122.546 120.570 -0.028 0.000 2.517 143 I HA 0.215 4.386 4.170 0.000 0.000 0.280 143 I C -1.032 175.091 176.117 0.010 0.000 1.061 143 I CA -0.968 60.328 61.300 -0.007 0.000 1.091 143 I CB 1.484 39.484 38.000 0.001 0.000 1.205 143 I HN 0.384 nan 8.210 nan 0.000 0.459 144 D N 6.211 126.615 120.400 0.008 0.000 2.401 144 D HA 0.207 4.847 4.640 0.000 0.000 0.254 144 D C -0.206 176.098 176.300 0.008 0.000 1.192 144 D CA 0.200 54.206 54.000 0.010 0.000 0.885 144 D CB 2.434 43.238 40.800 0.006 0.000 1.147 144 D HN 0.081 nan 8.370 nan 0.000 0.478 145 V N 2.807 122.731 119.914 0.016 0.000 2.487 145 V HA 0.188 4.308 4.120 0.000 0.000 0.298 145 V C 0.100 176.200 176.094 0.010 0.000 1.028 145 V CA -0.600 61.709 62.300 0.016 0.000 0.860 145 V CB 2.166 34.018 31.823 0.049 0.000 0.991 145 V HN 0.482 nan 8.190 nan 0.000 0.427 146 T N 5.211 119.765 114.554 -0.001 0.000 2.891 146 T HA 0.294 4.645 4.350 0.000 0.000 0.315 146 T C 0.181 174.879 174.700 -0.003 0.000 1.054 146 T CA -0.397 61.701 62.100 -0.003 0.000 0.958 146 T CB -0.382 68.481 68.868 -0.008 0.000 1.008 146 T HN 0.599 nan 8.240 nan 0.000 0.521 147 N N 3.165 121.866 118.700 0.002 0.000 2.513 147 N HA 0.043 4.783 4.740 0.000 0.000 0.268 147 N C -0.485 175.018 175.510 -0.011 0.000 1.180 147 N CA -0.188 52.861 53.050 -0.002 0.000 0.948 147 N CB 0.976 39.467 38.487 0.007 0.000 1.083 147 N HN 0.514 nan 8.380 nan 0.000 0.455 148 D N 1.282 121.667 120.400 -0.024 0.000 2.493 148 D HA 0.373 5.013 4.640 0.000 0.000 0.235 148 D C 0.777 177.043 176.300 -0.057 0.000 1.117 148 D CA -0.292 53.689 54.000 -0.031 0.000 0.930 148 D CB -0.208 40.581 40.800 -0.017 0.000 1.010 148 D HN 0.800 nan 8.370 nan 0.000 0.514 149 G N 3.880 112.657 108.800 -0.038 0.000 4.241 149 G HA2 -0.108 3.852 3.960 0.000 0.000 0.193 149 G HA3 -0.108 3.852 3.960 0.000 0.000 0.193 149 G C -1.847 173.043 174.900 -0.017 0.000 1.789 149 G CA -0.205 44.870 45.100 -0.041 0.000 1.025 149 G HN 0.537 nan 8.290 nan 0.000 0.346 150 P HA 0.778 nan 4.420 nan 0.000 0.280 150 P C -1.191 176.105 177.300 -0.006 0.000 1.272 150 P CA -0.578 62.515 63.100 -0.012 0.000 0.819 150 P CB 2.111 33.811 31.700 -0.001 0.000 1.122 151 V N 0.253 120.156 119.914 -0.019 0.000 2.524 151 V HA 0.363 4.483 4.120 0.000 0.000 0.297 151 V C -0.497 175.598 176.094 0.001 0.000 1.035 151 V CA -0.318 61.980 62.300 -0.002 0.000 0.867 151 V CB 1.767 33.565 31.823 -0.042 0.000 1.004 151 V HN 0.716 nan 8.190 nan 0.000 0.426 152 T N 6.215 120.786 114.554 0.027 0.000 2.841 152 T HA 0.672 5.023 4.350 0.000 0.000 0.285 152 T C -0.681 174.047 174.700 0.047 0.000 0.991 152 T CA -0.405 61.721 62.100 0.043 0.000 0.966 152 T CB 1.512 70.406 68.868 0.044 0.000 0.962 152 T HN 0.266 nan 8.240 nan 0.000 0.438 153 I N 3.077 123.683 120.570 0.059 0.000 2.569 153 I HA 0.450 4.620 4.170 0.000 0.000 0.296 153 I C -0.960 175.232 176.117 0.125 0.000 1.028 153 I CA -1.301 60.033 61.300 0.057 0.000 1.082 153 I CB 1.913 39.918 38.000 0.008 0.000 1.264 153 I HN 0.737 nan 8.210 nan 0.000 0.429 154 Y N 6.464 126.760 120.300 -0.007 0.000 2.338 154 Y HA 0.677 5.227 4.550 0.000 0.000 0.333 154 Y C -1.201 174.706 175.900 0.012 0.000 0.968 154 Y CA -0.602 57.499 58.100 0.002 0.000 1.123 154 Y CB 1.487 39.942 38.460 -0.008 0.000 1.165 154 Y HN 0.436 nan 8.280 nan 0.000 0.452 155 I N 5.952 126.127 120.570 -0.659 0.000 2.498 155 I HA 0.280 4.450 4.170 0.000 0.000 0.290 155 I C -1.295 174.419 176.117 -0.671 0.000 1.032 155 I CA -0.678 60.338 61.300 -0.474 0.000 1.073 155 I CB 1.785 39.688 38.000 -0.161 0.000 1.251 155 I HN 0.559 nan 8.210 nan 0.000 0.426 156 D N 3.897 124.044 120.400 -0.422 0.000 2.425 156 D HA 0.183 4.823 4.640 0.000 0.000 0.240 156 D C 1.065 177.302 176.300 -0.105 0.000 1.080 156 D CA -0.332 53.530 54.000 -0.230 0.000 0.836 156 D CB 1.817 42.600 40.800 -0.028 0.000 1.125 156 D HN 0.674 nan 8.370 nan 0.000 0.525 157 T N 1.023 115.497 114.554 -0.134 0.000 2.881 157 T HA -0.186 4.164 4.350 0.000 0.000 0.270 157 T C 1.378 176.020 174.700 -0.096 0.000 1.068 157 T CA 0.914 62.926 62.100 -0.145 0.000 1.131 157 T CB -0.297 68.495 68.868 -0.126 0.000 0.871 157 T HN 0.425 nan 8.240 nan 0.000 0.479 158 H N 1.789 120.844 119.070 -0.025 0.000 2.570 158 H HA 0.094 4.650 4.556 -0.000 0.000 0.280 158 H C 0.499 175.809 175.328 -0.029 0.000 1.038 158 H CA 0.558 56.587 56.048 -0.032 0.000 1.186 158 H CB -0.343 29.424 29.762 0.008 0.000 1.339 158 H HN 0.525 nan 8.280 nan 0.000 0.615 159 D N -0.754 119.677 120.400 0.051 0.000 2.431 159 D HA 0.206 4.846 4.640 0.000 0.000 0.213 159 D C 1.183 177.459 176.300 -0.041 0.000 1.130 159 D CA 0.112 54.125 54.000 0.021 0.000 0.834 159 D CB 0.142 40.967 40.800 0.040 0.000 0.985 159 D HN 0.284 nan 8.370 nan 0.000 0.504 160 I N 0.000 120.506 120.570 -0.107 0.000 2.984 160 I HA 0.000 4.170 4.170 0.000 0.000 0.288 160 I CA 0.000 61.194 61.300 -0.176 0.000 1.566 160 I CB 0.000 37.740 38.000 -0.434 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494