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 1xjz_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLA DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.290 177.300 -0.017 0.000 1.155 10 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 10 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 11 Q N 0.105 119.896 119.800 -0.015 0.000 1.916 11 Q HA -0.027 4.309 4.340 -0.007 0.000 0.203 11 Q C -0.224 175.763 176.000 -0.021 0.000 0.983 11 Q CA 1.674 57.467 55.803 -0.016 0.000 0.846 11 Q CB -0.528 28.202 28.738 -0.014 0.000 0.909 11 Q HN 0.475 nan 8.270 nan 0.000 0.427 12 D N 1.372 121.760 120.400 -0.021 0.000 2.488 12 D HA -0.078 4.558 4.640 -0.007 0.000 0.238 12 D C 1.385 177.664 176.300 -0.036 0.000 1.138 12 D CA 0.029 54.014 54.000 -0.026 0.000 0.873 12 D CB 0.826 41.614 40.800 -0.021 0.000 1.183 12 D HN 0.133 nan 8.370 nan 0.000 0.458 13 L N 3.538 124.732 121.223 -0.047 0.000 2.042 13 L HA -0.265 4.070 4.340 -0.007 0.000 0.210 13 L C 2.236 179.048 176.870 -0.096 0.000 1.076 13 L CA 2.136 56.934 54.840 -0.070 0.000 0.749 13 L CB -0.913 41.101 42.059 -0.075 0.000 0.893 13 L HN 0.502 nan 8.230 nan 0.000 0.432 14 S N -1.395 114.264 115.700 -0.070 0.000 2.383 14 S HA -0.285 4.181 4.470 -0.007 0.000 0.229 14 S C 1.974 176.561 174.600 -0.022 0.000 1.030 14 S CA 1.403 59.575 58.200 -0.047 0.000 1.002 14 S CB -0.774 62.440 63.200 0.023 0.000 0.829 14 S HN 0.700 nan 8.310 nan 0.000 0.467 15 E N 1.495 121.685 120.200 -0.016 0.000 2.107 15 E HA 0.037 4.383 4.350 -0.007 0.000 0.191 15 E C 2.179 178.768 176.600 -0.018 0.000 0.982 15 E CA 0.728 57.125 56.400 -0.005 0.000 0.809 15 E CB -0.405 29.292 29.700 -0.006 0.000 0.756 15 E HN 0.647 nan 8.360 nan 0.000 0.459 16 A N 1.018 123.816 122.820 -0.037 0.000 1.902 16 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 16 A C 2.160 179.714 177.584 -0.050 0.000 1.181 16 A CA 0.963 52.976 52.037 -0.040 0.000 0.623 16 A CB -0.643 18.330 19.000 -0.044 0.000 0.818 16 A HN 0.292 nan 8.150 nan 0.000 0.443 17 L N -0.664 120.499 121.223 -0.098 0.000 2.046 17 L HA -0.217 4.119 4.340 -0.007 0.000 0.208 17 L C 2.676 179.552 176.870 0.011 0.000 1.077 17 L CA 1.976 56.740 54.840 -0.128 0.000 0.747 17 L CB -0.402 41.373 42.059 -0.472 0.000 0.896 17 L HN 0.475 nan 8.230 nan 0.000 0.432 18 K N 0.250 120.681 120.400 0.051 0.000 2.032 18 K HA -0.276 4.040 4.320 -0.007 0.000 0.209 18 K C 2.080 178.699 176.600 0.031 0.000 1.048 18 K CA 1.961 58.312 56.287 0.107 0.000 0.927 18 K CB -0.053 32.501 32.500 0.091 0.000 0.712 18 K HN 0.274 nan 8.250 nan 0.000 0.441 19 E N -0.322 119.881 120.200 0.004 0.000 2.047 19 E HA -0.170 4.176 4.350 -0.007 0.000 0.191 19 E C 1.763 178.349 176.600 -0.025 0.000 0.987 19 E CA 1.011 57.403 56.400 -0.014 0.000 0.799 19 E CB -0.123 29.568 29.700 -0.014 0.000 0.752 19 E HN 0.424 nan 8.360 nan 0.000 0.449 20 A N 0.392 123.198 122.820 -0.023 0.000 2.015 20 A HA -0.130 4.186 4.320 -0.007 0.000 0.219 20 A C 2.249 179.798 177.584 -0.058 0.000 1.163 20 A CA 1.892 53.911 52.037 -0.031 0.000 0.646 20 A CB -0.668 18.319 19.000 -0.023 0.000 0.806 20 A HN 0.456 nan 8.150 nan 0.000 0.448 21 T N -3.262 111.250 114.554 -0.070 0.000 3.122 21 T HA 0.173 4.519 4.350 -0.007 0.000 0.250 21 T C 1.420 175.971 174.700 -0.249 0.000 1.067 21 T CA 0.667 62.639 62.100 -0.213 0.000 0.966 21 T CB 0.046 68.779 68.868 -0.225 0.000 1.002 21 T HN 0.472 nan 8.240 nan 0.000 0.542 22 K N 1.505 121.832 120.400 -0.122 0.000 2.074 22 K HA -0.221 4.095 4.320 -0.007 0.000 0.209 22 K C 2.237 178.796 176.600 -0.068 0.000 1.048 22 K CA 1.814 58.047 56.287 -0.091 0.000 0.926 22 K CB -0.107 32.357 32.500 -0.059 0.000 0.713 22 K HN 0.616 nan 8.250 nan 0.000 0.444 23 E N 0.106 120.258 120.200 -0.080 0.000 2.015 23 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 23 E C 1.876 178.432 176.600 -0.074 0.000 0.991 23 E CA 1.719 58.086 56.400 -0.055 0.000 0.802 23 E CB -0.006 29.666 29.700 -0.046 0.000 0.759 23 E HN 0.241 nan 8.360 nan 0.000 0.447 24 V N -0.390 119.427 119.914 -0.161 0.000 2.594 24 V HA -0.233 3.883 4.120 -0.007 0.000 0.253 24 V C 2.503 178.483 176.094 -0.191 0.000 1.069 24 V CA 2.208 64.404 62.300 -0.172 0.000 1.082 24 V CB -0.994 30.693 31.823 -0.226 0.000 0.680 24 V HN 0.414 nan 8.190 nan 0.000 0.469 25 H N 1.269 120.081 119.070 -0.428 0.000 2.389 25 H HA -0.112 4.440 4.556 -0.007 0.000 0.299 25 H C 2.242 177.586 175.328 0.027 0.000 1.081 25 H CA 2.264 58.206 56.048 -0.177 0.000 1.345 25 H CB -0.257 29.404 29.762 -0.168 0.000 1.393 25 H HN 0.499 nan 8.280 nan 0.000 0.520 26 T N 1.203 115.845 114.554 0.147 0.000 2.746 26 T HA -0.140 4.205 4.350 -0.007 0.000 0.267 26 T C 2.073 176.817 174.700 0.073 0.000 1.039 26 T CA 1.455 63.629 62.100 0.123 0.000 1.142 26 T CB -0.113 68.800 68.868 0.077 0.000 0.866 26 T HN 0.503 nan 8.240 nan 0.000 0.444 27 Q N 0.571 120.405 119.800 0.057 0.000 2.170 27 Q HA 0.005 4.340 4.340 -0.007 0.000 0.203 27 Q C 2.681 178.750 176.000 0.115 0.000 0.976 27 Q CA 1.253 57.099 55.803 0.072 0.000 0.858 27 Q CB -0.289 28.485 28.738 0.060 0.000 0.907 27 Q HN 0.551 nan 8.270 nan 0.000 0.433 28 A N 1.560 124.457 122.820 0.129 0.000 1.898 28 A HA -0.214 4.102 4.320 -0.007 0.000 0.216 28 A C 1.822 179.473 177.584 0.110 0.000 1.181 28 A CA 1.383 53.551 52.037 0.219 0.000 0.620 28 A CB -0.322 18.824 19.000 0.243 0.000 0.819 28 A HN 0.332 nan 8.150 nan 0.000 0.442 29 E N 0.118 120.328 120.200 0.018 0.000 2.150 29 E HA -0.127 4.219 4.350 -0.007 0.000 0.193 29 E C 1.169 177.779 176.600 0.016 0.000 0.985 29 E CA 0.964 57.365 56.400 0.002 0.000 0.814 29 E CB -0.182 29.544 29.700 0.044 0.000 0.752 29 E HN 0.532 nan 8.360 nan 0.000 0.466 30 N N 0.708 119.435 118.700 0.046 0.000 2.467 30 N HA 0.035 4.770 4.740 -0.007 0.000 0.184 30 N C 0.004 175.549 175.510 0.057 0.000 1.106 30 N CA 0.148 53.225 53.050 0.045 0.000 0.892 30 N CB 0.246 38.764 38.487 0.050 0.000 0.969 30 N HN 0.015 nan 8.380 nan 0.000 0.454 31 A N 1.300 124.170 122.820 0.083 0.000 2.524 31 A HA -0.033 4.283 4.320 -0.007 0.000 0.250 31 A C 1.461 179.088 177.584 0.071 0.000 1.078 31 A CA -0.148 51.965 52.037 0.128 0.000 0.761 31 A CB 0.227 19.385 19.000 0.264 0.000 1.012 31 A HN 0.347 nan 8.150 nan 0.000 0.500 32 E N 2.410 122.669 120.200 0.098 0.000 2.086 32 E HA -0.283 4.063 4.350 -0.007 0.000 0.205 32 E C 1.327 177.971 176.600 0.074 0.000 1.027 32 E CA 2.193 58.640 56.400 0.078 0.000 0.830 32 E CB -0.252 29.505 29.700 0.095 0.000 0.751 32 E HN 0.821 nan 8.360 nan 0.000 0.456 33 F N 0.468 120.409 119.950 -0.014 0.000 2.069 33 F HA -0.238 4.285 4.527 -0.008 0.000 0.298 33 F C 2.309 178.044 175.800 -0.109 0.000 1.113 33 F CA 1.766 59.745 58.000 -0.035 0.000 1.214 33 F CB -0.234 38.767 39.000 0.001 0.000 0.978 33 F HN 0.111 nan 8.300 nan 0.000 0.474 34 M N -0.108 119.330 119.600 -0.270 0.000 2.159 34 M HA -0.188 4.288 4.480 -0.007 0.000 0.263 34 M C 2.386 178.575 176.300 -0.184 0.000 1.063 34 M CA 1.471 56.542 55.300 -0.383 0.000 1.110 34 M CB -1.177 31.113 32.600 -0.518 0.000 1.374 34 M HN 0.200 nan 8.290 nan 0.000 0.411 35 R N 0.402 120.835 120.500 -0.113 0.000 2.083 35 R HA -0.174 4.162 4.340 -0.007 0.000 0.237 35 R C 1.834 178.097 176.300 -0.060 0.000 1.137 35 R CA 2.153 58.220 56.100 -0.055 0.000 0.951 35 R CB -0.208 30.079 30.300 -0.021 0.000 0.851 35 R HN 0.535 nan 8.270 nan 0.000 0.434 36 N N -0.730 117.912 118.700 -0.098 0.000 2.084 36 N HA -0.193 4.543 4.740 -0.007 0.000 0.190 36 N C 1.665 177.104 175.510 -0.118 0.000 1.030 36 N CA 1.166 54.145 53.050 -0.117 0.000 0.849 36 N CB -0.253 38.139 38.487 -0.157 0.000 1.012 36 N HN 0.088 nan 8.380 nan 0.000 0.423 37 F N 2.418 122.153 119.950 -0.358 0.000 2.091 37 F HA -0.230 4.292 4.527 -0.008 0.000 0.299 37 F C 2.650 178.344 175.800 -0.176 0.000 1.103 37 F CA 1.533 59.347 58.000 -0.309 0.000 1.228 37 F CB -0.606 38.156 39.000 -0.396 0.000 0.984 37 F HN 0.060 nan 8.300 nan 0.000 0.477 38 Q N 0.308 120.200 119.800 0.154 0.000 2.181 38 Q HA -0.230 4.105 4.340 -0.007 0.000 0.205 38 Q C 1.530 177.561 176.000 0.051 0.000 0.980 38 Q CA 1.687 57.541 55.803 0.085 0.000 0.862 38 Q CB -0.159 28.587 28.738 0.013 0.000 0.905 38 Q HN 0.397 nan 8.270 nan 0.000 0.429 39 K N -0.850 119.557 120.400 0.010 0.000 2.522 39 K HA 0.079 4.395 4.320 -0.007 0.000 0.194 39 K C 0.747 177.324 176.600 -0.037 0.000 1.026 39 K CA 0.419 56.696 56.287 -0.016 0.000 1.119 39 K CB 0.197 32.678 32.500 -0.032 0.000 0.856 39 K HN 0.434 nan 8.250 nan 0.000 0.513 40 G N 1.683 110.463 108.800 -0.034 0.000 2.166 40 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.260 40 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.260 40 G C -0.039 174.762 174.900 -0.165 0.000 0.986 40 G CA 0.180 45.226 45.100 -0.090 0.000 0.683 40 G HN 0.352 nan 8.290 nan 0.000 0.527 41 Q N -0.114 119.582 119.800 -0.173 0.000 2.456 41 Q HA 0.686 5.022 4.340 -0.007 0.000 0.234 41 Q C -0.495 175.327 176.000 -0.297 0.000 1.061 41 Q CA -0.253 55.437 55.803 -0.187 0.000 0.896 41 Q CB 1.432 30.096 28.738 -0.124 0.000 1.233 41 Q HN 0.762 nan 8.270 nan 0.000 0.506 42 V N 2.705 122.421 119.914 -0.330 0.000 3.000 42 V HA 0.717 4.833 4.120 -0.007 0.000 0.300 42 V C -0.942 175.015 176.094 -0.229 0.000 1.251 42 V CA -0.182 61.891 62.300 -0.379 0.000 0.972 42 V CB 2.503 33.862 31.823 -0.772 0.000 1.065 42 V HN 0.842 nan 8.190 nan 0.000 0.431 43 T N 2.601 117.084 114.554 -0.118 0.000 2.948 43 T HA 0.529 4.875 4.350 -0.007 0.000 0.285 43 T C 1.024 175.708 174.700 -0.027 0.000 1.019 43 T CA -0.485 61.580 62.100 -0.058 0.000 1.013 43 T CB 1.735 70.596 68.868 -0.012 0.000 1.117 43 T HN 0.697 nan 8.240 nan 0.000 0.533 44 R N 0.208 120.702 120.500 -0.010 0.000 2.083 44 R HA -0.130 4.206 4.340 -0.007 0.000 0.237 44 R C 1.725 178.011 176.300 -0.023 0.000 1.137 44 R CA 2.232 58.331 56.100 -0.003 0.000 0.951 44 R CB -0.560 29.785 30.300 0.074 0.000 0.851 44 R HN 0.717 nan 8.270 nan 0.000 0.434 45 D N -0.956 119.450 120.400 0.009 0.000 2.144 45 D HA -0.103 4.533 4.640 -0.007 0.000 0.199 45 D C 1.753 178.092 176.300 0.065 0.000 0.984 45 D CA 1.419 55.432 54.000 0.021 0.000 0.834 45 D CB -0.315 40.511 40.800 0.043 0.000 0.955 45 D HN 0.396 nan 8.370 nan 0.000 0.465 46 G N -0.381 108.489 108.800 0.116 0.000 2.404 46 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.215 46 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.215 46 G C 1.422 176.481 174.900 0.265 0.000 1.174 46 G CA 0.085 45.338 45.100 0.254 0.000 0.780 46 G HN 0.222 nan 8.290 nan 0.000 0.537 47 F N 1.564 121.502 119.950 -0.021 0.000 2.134 47 F HA 0.062 4.584 4.527 -0.008 0.000 0.299 47 F C 2.689 178.356 175.800 -0.222 0.000 1.097 47 F CA 1.543 59.481 58.000 -0.103 0.000 1.264 47 F CB -0.035 38.760 39.000 -0.341 0.000 1.001 47 F HN 0.023 nan 8.300 nan 0.000 0.479 48 K N 0.085 120.347 120.400 -0.230 0.000 2.063 48 K HA -0.192 4.124 4.320 -0.007 0.000 0.208 48 K C 2.107 178.711 176.600 0.007 0.000 1.048 48 K CA 1.810 57.956 56.287 -0.235 0.000 0.928 48 K CB -0.477 31.879 32.500 -0.240 0.000 0.713 48 K HN 0.331 nan 8.250 nan 0.000 0.442 49 L N 0.790 122.038 121.223 0.041 0.000 2.083 49 L HA -0.177 4.159 4.340 -0.007 0.000 0.209 49 L C 2.464 179.330 176.870 -0.006 0.000 1.083 49 L CA 0.969 55.847 54.840 0.063 0.000 0.752 49 L CB -0.667 41.413 42.059 0.035 0.000 0.899 49 L HN 0.131 nan 8.230 nan 0.000 0.433 50 V N -3.764 116.120 119.914 -0.049 0.000 2.427 50 V HA -0.235 3.881 4.120 -0.007 0.000 0.248 50 V C 2.471 178.455 176.094 -0.183 0.000 1.051 50 V CA 1.165 63.433 62.300 -0.054 0.000 1.048 50 V CB -0.504 31.371 31.823 0.086 0.000 0.666 50 V HN 0.286 nan 8.190 nan 0.000 0.456 51 M N 1.146 120.559 119.600 -0.312 0.000 2.132 51 M HA 0.076 4.552 4.480 -0.007 0.000 0.263 51 M C 2.525 178.737 176.300 -0.145 0.000 1.065 51 M CA 2.165 57.276 55.300 -0.315 0.000 1.122 51 M CB -1.615 30.792 32.600 -0.322 0.000 1.365 51 M HN 0.542 nan 8.290 nan 0.000 0.411 52 A N -0.219 122.583 122.820 -0.031 0.000 1.930 52 A HA -0.101 4.215 4.320 -0.007 0.000 0.217 52 A C 2.521 180.162 177.584 0.093 0.000 1.175 52 A CA 2.008 54.047 52.037 0.002 0.000 0.627 52 A CB -0.763 18.266 19.000 0.048 0.000 0.815 52 A HN 0.467 nan 8.150 nan 0.000 0.443 53 S N 0.020 115.767 115.700 0.079 0.000 2.353 53 S HA -0.130 4.336 4.470 -0.007 0.000 0.222 53 S C 1.846 176.445 174.600 -0.001 0.000 1.035 53 S CA 1.559 59.813 58.200 0.090 0.000 1.025 53 S CB -0.513 62.698 63.200 0.020 0.000 0.902 53 S HN 0.519 nan 8.310 nan 0.000 0.440 54 L N -0.075 121.088 121.223 -0.100 0.000 2.042 54 L HA -0.174 4.161 4.340 -0.007 0.000 0.210 54 L C 2.366 179.209 176.870 -0.045 0.000 1.076 54 L CA 1.707 56.462 54.840 -0.143 0.000 0.749 54 L CB -0.666 41.112 42.059 -0.467 0.000 0.893 54 L HN 0.351 nan 8.230 nan 0.000 0.432 55 Y N 0.657 120.833 120.300 -0.206 0.000 2.097 55 Y HA -0.342 4.204 4.550 -0.008 0.000 0.282 55 Y C 2.635 178.445 175.900 -0.149 0.000 1.152 55 Y CA 2.073 60.054 58.100 -0.197 0.000 1.136 55 Y CB -0.559 37.724 38.460 -0.296 0.000 0.975 55 Y HN 0.198 nan 8.280 nan 0.000 0.498 56 H N -0.589 118.422 119.070 -0.099 0.000 2.353 56 H HA -0.136 4.416 4.556 -0.006 0.000 0.300 56 H C 2.314 177.488 175.328 -0.257 0.000 1.090 56 H CA 1.976 57.903 56.048 -0.202 0.000 1.327 56 H CB -0.219 29.561 29.762 0.029 0.000 1.383 56 H HN 0.351 nan 8.280 nan 0.000 0.508 57 I N -0.340 120.121 120.570 -0.181 0.000 2.142 57 I HA -0.310 3.855 4.170 -0.007 0.000 0.240 57 I C 1.642 177.498 176.117 -0.434 0.000 1.078 57 I CA 1.339 62.359 61.300 -0.467 0.000 1.343 57 I CB -0.262 37.303 38.000 -0.725 0.000 1.046 57 I HN 0.251 nan 8.210 nan 0.000 0.405 58 Y N 0.076 120.203 120.300 -0.288 0.000 2.293 58 Y HA -0.185 4.362 4.550 -0.005 0.000 0.291 58 Y C 2.497 178.282 175.900 -0.192 0.000 1.137 58 Y CA 1.162 59.143 58.100 -0.198 0.000 1.202 58 Y CB -0.490 37.901 38.460 -0.114 0.000 0.990 58 Y HN -0.092 nan 8.280 nan 0.000 0.537 59 V N -0.551 119.260 119.914 -0.173 0.000 2.343 59 V HA -0.351 3.765 4.120 -0.007 0.000 0.247 59 V C 2.414 178.442 176.094 -0.111 0.000 1.051 59 V CA 1.825 64.007 62.300 -0.195 0.000 1.036 59 V CB -1.181 30.401 31.823 -0.403 0.000 0.654 59 V HN 0.467 nan 8.190 nan 0.000 0.451 60 A N -0.442 122.275 122.820 -0.173 0.000 1.872 60 A HA -0.145 4.171 4.320 -0.007 0.000 0.214 60 A C 2.125 179.540 177.584 -0.282 0.000 1.187 60 A CA 1.837 53.715 52.037 -0.264 0.000 0.614 60 A CB -0.574 18.149 19.000 -0.462 0.000 0.826 60 A HN 0.439 nan 8.150 nan 0.000 0.442 61 L N 0.267 121.330 121.223 -0.267 0.000 2.012 61 L HA -0.170 4.166 4.340 -0.007 0.000 0.210 61 L C 2.153 178.994 176.870 -0.049 0.000 1.073 61 L CA 2.463 57.181 54.840 -0.203 0.000 0.748 61 L CB -0.675 41.211 42.059 -0.289 0.000 0.891 61 L HN 0.525 nan 8.230 nan 0.000 0.431 62 E N -0.666 119.557 120.200 0.040 0.000 2.110 62 E HA -0.231 4.115 4.350 -0.007 0.000 0.193 62 E C 2.049 178.697 176.600 0.080 0.000 0.988 62 E CA 1.331 57.814 56.400 0.138 0.000 0.804 62 E CB -0.081 29.732 29.700 0.188 0.000 0.745 62 E HN 0.629 nan 8.360 nan 0.000 0.458 63 E N 0.542 120.765 120.200 0.039 0.000 2.058 63 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 63 E C 2.020 178.629 176.600 0.016 0.000 0.997 63 E CA 0.877 57.305 56.400 0.048 0.000 0.801 63 E CB 0.088 29.849 29.700 0.103 0.000 0.746 63 E HN 0.155 nan 8.360 nan 0.000 0.450 64 E N 0.450 120.634 120.200 -0.026 0.000 2.150 64 E HA -0.113 4.233 4.350 -0.007 0.000 0.193 64 E C 2.123 178.618 176.600 -0.175 0.000 0.985 64 E CA 0.565 56.917 56.400 -0.081 0.000 0.814 64 E CB -0.084 29.543 29.700 -0.122 0.000 0.752 64 E HN 0.369 nan 8.360 nan 0.000 0.466 65 I N 0.761 121.227 120.570 -0.173 0.000 2.202 65 I HA -0.244 3.922 4.170 -0.007 0.000 0.242 65 I C 2.440 178.470 176.117 -0.145 0.000 1.091 65 I CA 1.044 62.174 61.300 -0.284 0.000 1.368 65 I CB -0.096 37.918 38.000 0.023 0.000 1.058 65 I HN 0.030 nan 8.210 nan 0.000 0.410 66 E N 1.164 121.354 120.200 -0.015 0.000 2.110 66 E HA -0.249 4.097 4.350 -0.007 0.000 0.193 66 E C 2.248 178.792 176.600 -0.093 0.000 0.988 66 E CA 1.246 57.631 56.400 -0.025 0.000 0.804 66 E CB -0.165 29.564 29.700 0.049 0.000 0.745 66 E HN 0.168 nan 8.360 nan 0.000 0.458 67 R N -0.136 120.315 120.500 -0.081 0.000 2.115 67 R HA -0.051 4.285 4.340 -0.007 0.000 0.230 67 R C 0.550 176.790 176.300 -0.100 0.000 1.111 67 R CA 1.641 57.696 56.100 -0.074 0.000 0.976 67 R CB -0.076 30.194 30.300 -0.051 0.000 0.870 67 R HN 0.171 nan 8.270 nan 0.000 0.445 68 N N 0.021 118.631 118.700 -0.149 0.000 2.204 68 N HA -0.003 4.733 4.740 -0.007 0.000 0.219 68 N C 0.721 176.165 175.510 -0.110 0.000 1.151 68 N CA -0.141 52.834 53.050 -0.124 0.000 0.867 68 N CB 0.687 39.090 38.487 -0.141 0.000 1.043 68 N HN 0.256 nan 8.380 nan 0.000 0.516 69 K N 1.089 121.350 120.400 -0.232 0.000 2.218 69 K HA -0.160 4.156 4.320 -0.007 0.000 0.205 69 K C 0.802 177.263 176.600 -0.231 0.000 1.046 69 K CA 1.359 57.398 56.287 -0.413 0.000 0.933 69 K CB -0.026 31.823 32.500 -1.086 0.000 0.728 69 K HN 0.299 nan 8.250 nan 0.000 0.454 70 E N 1.069 121.185 120.200 -0.139 0.000 2.474 70 E HA 0.041 4.386 4.350 -0.007 0.000 0.195 70 E C -0.166 176.422 176.600 -0.020 0.000 1.039 70 E CA -0.275 56.082 56.400 -0.070 0.000 0.881 70 E CB 0.700 30.363 29.700 -0.062 0.000 0.970 70 E HN 0.229 nan 8.360 nan 0.000 0.486 71 S N 1.932 117.634 115.700 0.005 0.000 2.545 71 S HA 0.108 4.574 4.470 -0.007 0.000 0.275 71 S C -1.543 173.086 174.600 0.048 0.000 1.299 71 S CA -1.632 56.585 58.200 0.028 0.000 1.048 71 S CB 0.882 64.106 63.200 0.041 0.000 0.938 71 S HN -0.077 nan 8.310 nan 0.000 0.496 72 P HA -0.059 nan 4.420 nan 0.000 0.228 72 P C 1.346 178.665 177.300 0.032 0.000 1.151 72 P CA 0.832 63.943 63.100 0.018 0.000 0.770 72 P CB -0.355 31.349 31.700 0.007 0.000 0.786 73 V N -6.209 113.746 119.914 0.068 0.000 3.306 73 V HA 0.078 4.194 4.120 -0.007 0.000 0.264 73 V C 1.672 177.867 176.094 0.169 0.000 1.149 73 V CA 1.026 63.382 62.300 0.094 0.000 1.143 73 V CB -1.330 30.554 31.823 0.102 0.000 0.767 73 V HN -0.039 nan 8.190 nan 0.000 0.476 74 F N -0.074 119.880 119.950 0.008 0.000 2.767 74 F HA 0.615 5.137 4.527 -0.008 0.000 0.329 74 F C 2.257 178.066 175.800 0.014 0.000 0.912 74 F CA 0.426 58.443 58.000 0.029 0.000 1.115 74 F CB 0.084 39.115 39.000 0.051 0.000 0.936 74 F HN 0.076 nan 8.300 nan 0.000 0.624 75 A N 1.674 124.555 122.820 0.101 0.000 1.929 75 A HA -0.245 4.071 4.320 -0.007 0.000 0.221 75 A C -0.453 177.067 177.584 -0.106 0.000 1.211 75 A CA 2.652 54.706 52.037 0.028 0.000 0.657 75 A CB -2.209 16.794 19.000 0.005 0.000 0.827 75 A HN 0.376 nan 8.150 nan 0.000 0.462 76 P HA -0.096 nan 4.420 nan 0.000 0.218 76 P C 1.097 178.146 177.300 -0.419 0.000 1.148 76 P CA 1.744 64.692 63.100 -0.253 0.000 0.822 76 P CB -0.165 31.416 31.700 -0.199 0.000 0.784 77 V N -5.871 113.723 119.914 -0.534 0.000 3.249 77 V HA 0.212 4.327 4.120 -0.007 0.000 0.338 77 V C 0.105 175.993 176.094 -0.343 0.000 1.363 77 V CA -0.703 61.259 62.300 -0.564 0.000 1.205 77 V CB -1.673 29.703 31.823 -0.747 0.000 1.164 77 V HN -0.062 nan 8.190 nan 0.000 0.458 78 Y N 1.814 121.844 120.300 -0.450 0.000 2.504 78 Y HA 0.625 5.172 4.550 -0.006 0.000 0.351 78 Y C -0.707 175.031 175.900 -0.271 0.000 0.988 78 Y CA -1.970 56.095 58.100 -0.059 0.000 1.239 78 Y CB 0.525 39.024 38.460 0.066 0.000 1.128 78 Y HN 0.265 nan 8.280 nan 0.000 0.525 79 F N 9.109 128.984 119.950 -0.125 0.000 2.531 79 F HA 0.328 4.851 4.527 -0.007 0.000 0.333 79 F C -1.612 174.047 175.800 -0.235 0.000 1.292 79 F CA -2.250 55.669 58.000 -0.135 0.000 1.184 79 F CB 0.787 39.879 39.000 0.152 0.000 1.426 79 F HN 0.403 nan 8.300 nan 0.000 0.559 80 P HA -0.218 nan 4.420 nan 0.000 0.215 80 P C 1.178 178.546 177.300 0.114 0.000 1.157 80 P CA 1.783 64.780 63.100 -0.172 0.000 0.874 80 P CB 0.574 32.087 31.700 -0.312 0.000 0.790 81 E N 0.213 120.472 120.200 0.097 0.000 2.072 81 E HA -0.131 4.215 4.350 -0.007 0.000 0.190 81 E C 2.037 178.704 176.600 0.112 0.000 0.982 81 E CA 1.115 57.625 56.400 0.182 0.000 0.803 81 E CB -0.488 29.276 29.700 0.106 0.000 0.755 81 E HN 0.392 nan 8.360 nan 0.000 0.453 82 E N 0.300 120.517 120.200 0.029 0.000 2.152 82 E HA -0.006 4.340 4.350 -0.007 0.000 0.192 82 E C 1.792 178.262 176.600 -0.216 0.000 0.983 82 E CA 0.616 56.912 56.400 -0.174 0.000 0.818 82 E CB 0.076 29.552 29.700 -0.373 0.000 0.758 82 E HN 0.155 nan 8.360 nan 0.000 0.467 83 L N 0.794 121.949 121.223 -0.113 0.000 2.766 83 L HA 0.145 4.481 4.340 -0.007 0.000 0.242 83 L C 0.575 177.486 176.870 0.068 0.000 1.136 83 L CA -0.415 54.372 54.840 -0.088 0.000 0.933 83 L CB -0.177 41.608 42.059 -0.457 0.000 1.241 83 L HN 0.279 nan 8.230 nan 0.000 0.522 84 H N -0.047 119.055 119.070 0.053 0.000 2.972 84 H HA 0.077 4.628 4.556 -0.008 0.000 0.343 84 H C 0.221 175.528 175.328 -0.034 0.000 1.054 84 H CA 0.064 56.163 56.048 0.085 0.000 1.412 84 H CB 1.340 31.137 29.762 0.058 0.000 1.385 84 H HN 0.009 nan 8.280 nan 0.000 0.600 85 R N 1.833 122.340 120.500 0.013 0.000 2.556 85 R HA 0.078 4.414 4.340 -0.007 0.000 0.276 85 R C 2.161 178.401 176.300 -0.100 0.000 0.931 85 R CA 0.133 56.075 56.100 -0.263 0.000 1.061 85 R CB 0.144 30.036 30.300 -0.681 0.000 1.432 85 R HN 0.745 nan 8.270 nan 0.000 0.547 86 K N 0.348 120.786 120.400 0.064 0.000 2.020 86 K HA -0.134 4.182 4.320 -0.007 0.000 0.212 86 K C 1.703 178.371 176.600 0.114 0.000 1.050 86 K CA 1.865 58.212 56.287 0.098 0.000 0.929 86 K CB -0.144 32.430 32.500 0.123 0.000 0.714 86 K HN 0.168 nan 8.250 nan 0.000 0.443 87 A N 0.957 123.859 122.820 0.137 0.000 1.883 87 A HA -0.163 4.153 4.320 -0.007 0.000 0.217 87 A C 2.357 179.955 177.584 0.023 0.000 1.186 87 A CA 2.149 54.248 52.037 0.104 0.000 0.624 87 A CB -0.980 18.112 19.000 0.154 0.000 0.822 87 A HN 0.536 nan 8.150 nan 0.000 0.444 88 A N -0.548 122.256 122.820 -0.028 0.000 1.933 88 A HA -0.029 4.287 4.320 -0.007 0.000 0.218 88 A C 2.162 179.716 177.584 -0.051 0.000 1.175 88 A CA 1.534 53.527 52.037 -0.075 0.000 0.628 88 A CB -0.567 18.326 19.000 -0.177 0.000 0.814 88 A HN 0.476 nan 8.150 nan 0.000 0.444 89 L N -0.843 120.355 121.223 -0.041 0.000 2.141 89 L HA -0.163 4.173 4.340 -0.007 0.000 0.209 89 L C 2.527 179.256 176.870 -0.235 0.000 1.094 89 L CA 1.355 56.147 54.840 -0.080 0.000 0.763 89 L CB -0.446 41.602 42.059 -0.019 0.000 0.908 89 L HN 0.457 nan 8.230 nan 0.000 0.437 90 E N -0.569 119.501 120.200 -0.218 0.000 2.072 90 E HA -0.224 4.122 4.350 -0.007 0.000 0.191 90 E C 2.276 178.564 176.600 -0.521 0.000 0.985 90 E CA 0.831 56.912 56.400 -0.531 0.000 0.801 90 E CB -0.002 29.658 29.700 -0.067 0.000 0.750 90 E HN 0.423 nan 8.360 nan 0.000 0.452 91 Q N 0.816 120.484 119.800 -0.221 0.000 2.061 91 Q HA -0.185 4.150 4.340 -0.007 0.000 0.204 91 Q C 1.758 177.681 176.000 -0.128 0.000 0.984 91 Q CA 1.279 56.998 55.803 -0.139 0.000 0.846 91 Q CB -0.263 28.435 28.738 -0.066 0.000 0.902 91 Q HN 0.308 nan 8.270 nan 0.000 0.421 92 D N 0.115 120.469 120.400 -0.077 0.000 2.117 92 D HA -0.095 4.540 4.640 -0.007 0.000 0.198 92 D C 1.925 178.330 176.300 0.174 0.000 0.982 92 D CA 0.516 54.586 54.000 0.116 0.000 0.828 92 D CB 0.011 40.959 40.800 0.247 0.000 0.967 92 D HN 0.112 nan 8.370 nan 0.000 0.464 93 L N 0.694 121.817 121.223 -0.167 0.000 2.141 93 L HA -0.002 4.334 4.340 -0.007 0.000 0.209 93 L C 2.362 179.094 176.870 -0.230 0.000 1.094 93 L CA 0.804 55.535 54.840 -0.182 0.000 0.763 93 L CB -1.310 40.311 42.059 -0.729 0.000 0.908 93 L HN -0.055 nan 8.230 nan 0.000 0.437 94 A N -0.709 121.791 122.820 -0.533 0.000 2.019 94 A HA -0.247 4.069 4.320 -0.007 0.000 0.219 94 A C 2.162 179.754 177.584 0.014 0.000 1.164 94 A CA 1.254 53.163 52.037 -0.214 0.000 0.644 94 A CB -0.610 18.301 19.000 -0.149 0.000 0.805 94 A HN 0.384 nan 8.150 nan 0.000 0.449 95 F N -1.254 118.612 119.950 -0.140 0.000 2.147 95 F HA 0.006 4.531 4.527 -0.003 0.000 0.291 95 F C 1.871 177.550 175.800 -0.203 0.000 1.093 95 F CA 1.079 58.945 58.000 -0.225 0.000 1.263 95 F CB -0.525 38.230 39.000 -0.407 0.000 1.036 95 F HN 0.324 nan 8.300 nan 0.000 0.481 96 W N -1.278 119.945 121.300 -0.129 0.000 2.402 96 W HA -0.127 4.531 4.660 -0.003 0.000 0.286 96 W C 1.350 177.663 176.519 -0.343 0.000 1.221 96 W CA 1.042 58.228 57.345 -0.265 0.000 1.257 96 W CB -0.365 29.099 29.460 0.006 0.000 1.120 96 W HN 0.067 nan 8.180 nan 0.000 0.551 97 Y N -0.678 119.702 120.300 0.132 0.000 2.500 97 Y HA 0.419 4.965 4.550 -0.008 0.000 0.246 97 Y C 1.230 177.192 175.900 0.104 0.000 1.146 97 Y CA 0.185 58.364 58.100 0.133 0.000 1.230 97 Y CB 0.472 39.054 38.460 0.205 0.000 1.214 97 Y HN -0.102 nan 8.280 nan 0.000 0.526 98 G N 0.784 109.690 108.800 0.177 0.000 2.710 98 G HA2 -0.205 3.750 3.960 -0.007 0.000 0.668 98 G HA3 -0.205 3.750 3.960 -0.007 0.000 0.668 98 G C -2.207 172.840 174.900 0.246 0.000 1.320 98 G CA -0.691 44.491 45.100 0.136 0.000 0.860 98 G HN -0.003 nan 8.290 nan 0.000 0.538 99 P HA -0.058 nan 4.420 nan 0.000 0.218 99 P C 1.383 178.788 177.300 0.175 0.000 1.146 99 P CA 1.358 64.578 63.100 0.200 0.000 0.813 99 P CB 0.004 31.766 31.700 0.104 0.000 0.778 100 R N -0.657 119.912 120.500 0.115 0.000 2.586 100 R HA 0.090 4.425 4.340 -0.007 0.000 0.306 100 R C 1.613 177.892 176.300 -0.035 0.000 1.079 100 R CA -0.230 55.861 56.100 -0.015 0.000 1.083 100 R CB -0.607 29.689 30.300 -0.008 0.000 1.306 100 R HN 0.429 nan 8.270 nan 0.000 0.567 101 W N 1.350 122.647 121.300 -0.005 0.000 2.305 101 W HA -0.271 4.386 4.660 -0.005 0.000 0.308 101 W C 0.800 177.215 176.519 -0.173 0.000 1.226 101 W CA 0.923 58.237 57.345 -0.050 0.000 1.253 101 W CB -0.831 28.602 29.460 -0.046 0.000 1.146 101 W HN 0.186 nan 8.180 nan 0.000 0.507 102 Q N 0.818 119.992 119.800 -1.043 0.000 2.234 102 Q HA -0.177 4.159 4.340 -0.007 0.000 0.206 102 Q C 1.981 177.732 176.000 -0.416 0.000 0.980 102 Q CA 2.118 57.341 55.803 -0.967 0.000 0.869 102 Q CB -0.236 27.791 28.738 -1.184 0.000 0.912 102 Q HN 0.548 nan 8.270 nan 0.000 0.436 103 E N -0.677 119.350 120.200 -0.289 0.000 2.385 103 E HA -0.031 4.315 4.350 -0.007 0.000 0.194 103 E C 1.449 178.005 176.600 -0.073 0.000 1.013 103 E CA 0.375 56.686 56.400 -0.149 0.000 0.866 103 E CB 0.572 30.204 29.700 -0.113 0.000 0.832 103 E HN 0.061 nan 8.360 nan 0.000 0.500 104 V N 1.389 121.270 119.914 -0.056 0.000 3.612 104 V HA 0.159 4.274 4.120 -0.007 0.000 0.268 104 V C 0.564 176.634 176.094 -0.039 0.000 1.365 104 V CA -0.263 62.045 62.300 0.013 0.000 1.044 104 V CB 0.206 32.099 31.823 0.117 0.000 0.820 104 V HN 0.169 nan 8.190 nan 0.000 0.444 105 I N 2.096 122.539 120.570 -0.212 0.000 2.710 105 I HA 0.322 4.488 4.170 -0.007 0.000 0.286 105 I C -1.736 174.363 176.117 -0.029 0.000 1.181 105 I CA -1.306 59.767 61.300 -0.378 0.000 1.430 105 I CB -0.035 37.703 38.000 -0.436 0.000 1.367 105 I HN 0.113 nan 8.210 nan 0.000 0.577 106 P HA 0.104 nan 4.420 nan 0.000 0.274 106 P C -1.420 176.043 177.300 0.271 0.000 1.237 106 P CA 0.052 63.241 63.100 0.147 0.000 0.793 106 P CB 0.753 32.533 31.700 0.134 0.000 0.977 107 Y N 1.131 121.418 120.300 -0.022 0.000 2.563 107 Y HA 0.220 4.766 4.550 -0.007 0.000 0.351 107 Y C -0.067 175.754 175.900 -0.132 0.000 1.087 107 Y CA -0.722 57.251 58.100 -0.210 0.000 1.272 107 Y CB 0.051 38.313 38.460 -0.329 0.000 1.095 107 Y HN 0.396 nan 8.280 nan 0.000 0.620 108 T N 1.864 116.302 114.554 -0.193 0.000 2.788 108 T HA 0.307 4.653 4.350 -0.007 0.000 0.287 108 T C -1.901 172.597 174.700 -0.337 0.000 1.007 108 T CA -1.595 60.379 62.100 -0.210 0.000 1.005 108 T CB 1.552 70.364 68.868 -0.094 0.000 1.012 108 T HN 0.264 nan 8.240 nan 0.000 0.530 109 P HA -0.073 nan 4.420 nan 0.000 0.215 109 P C 1.697 178.890 177.300 -0.178 0.000 1.157 109 P CA 1.734 64.711 63.100 -0.205 0.000 0.874 109 P CB -0.343 31.285 31.700 -0.120 0.000 0.790 110 A N -1.347 121.397 122.820 -0.127 0.000 1.972 110 A HA -0.188 4.128 4.320 -0.007 0.000 0.219 110 A C 2.145 179.689 177.584 -0.067 0.000 1.169 110 A CA 1.750 53.735 52.037 -0.087 0.000 0.635 110 A CB -1.365 17.593 19.000 -0.070 0.000 0.810 110 A HN 0.134 nan 8.150 nan 0.000 0.446 111 M N -1.270 118.258 119.600 -0.120 0.000 2.156 111 M HA -0.168 4.308 4.480 -0.007 0.000 0.264 111 M C 2.409 178.639 176.300 -0.118 0.000 1.067 111 M CA 1.420 56.677 55.300 -0.072 0.000 1.131 111 M CB -0.384 32.177 32.600 -0.064 0.000 1.368 111 M HN 0.465 nan 8.290 nan 0.000 0.416 112 Q N 0.106 119.673 119.800 -0.389 0.000 2.084 112 Q HA -0.157 4.179 4.340 -0.007 0.000 0.202 112 Q C 2.127 178.085 176.000 -0.071 0.000 0.978 112 Q CA 1.420 57.025 55.803 -0.330 0.000 0.844 112 Q CB -0.143 28.325 28.738 -0.451 0.000 0.898 112 Q HN 0.486 nan 8.270 nan 0.000 0.426 113 R N -0.616 119.846 120.500 -0.064 0.000 2.096 113 R HA -0.175 4.161 4.340 -0.007 0.000 0.235 113 R C 2.153 178.486 176.300 0.055 0.000 1.127 113 R CA 1.293 57.385 56.100 -0.013 0.000 0.968 113 R CB -0.350 29.927 30.300 -0.038 0.000 0.861 113 R HN 0.278 nan 8.270 nan 0.000 0.440 114 Y N 1.321 121.574 120.300 -0.080 0.000 2.163 114 Y HA -0.178 4.368 4.550 -0.006 0.000 0.288 114 Y C 2.223 178.061 175.900 -0.102 0.000 1.136 114 Y CA 0.794 58.844 58.100 -0.083 0.000 1.147 114 Y CB -0.516 37.888 38.460 -0.095 0.000 0.987 114 Y HN -0.252 nan 8.280 nan 0.000 0.509 115 V N 0.703 120.687 119.914 0.118 0.000 2.332 115 V HA -0.344 3.772 4.120 -0.007 0.000 0.248 115 V C 2.448 178.562 176.094 0.034 0.000 1.055 115 V CA 2.344 64.650 62.300 0.009 0.000 1.038 115 V CB -0.732 31.176 31.823 0.141 0.000 0.651 115 V HN 0.320 nan 8.190 nan 0.000 0.450 116 K N 0.235 120.690 120.400 0.092 0.000 2.032 116 K HA -0.280 4.036 4.320 -0.007 0.000 0.209 116 K C 2.360 178.986 176.600 0.044 0.000 1.048 116 K CA 2.002 58.345 56.287 0.093 0.000 0.927 116 K CB -0.181 32.350 32.500 0.052 0.000 0.712 116 K HN 0.228 nan 8.250 nan 0.000 0.441 117 R N 0.651 121.156 120.500 0.008 0.000 2.092 117 R HA -0.064 4.272 4.340 -0.007 0.000 0.231 117 R C 2.086 178.297 176.300 -0.148 0.000 1.119 117 R CA 1.096 57.174 56.100 -0.037 0.000 0.970 117 R CB -0.842 29.448 30.300 -0.017 0.000 0.864 117 R HN 0.228 nan 8.270 nan 0.000 0.440 118 L N 0.473 121.563 121.223 -0.221 0.000 2.013 118 L HA -0.219 4.117 4.340 -0.007 0.000 0.212 118 L C 2.257 178.954 176.870 -0.288 0.000 1.073 118 L CA 1.992 56.604 54.840 -0.380 0.000 0.753 118 L CB -1.142 40.672 42.059 -0.408 0.000 0.890 118 L HN 0.370 nan 8.230 nan 0.000 0.432 119 H N -0.380 118.635 119.070 -0.092 0.000 2.357 119 H HA -0.077 4.475 4.556 -0.007 0.000 0.301 119 H C 2.140 177.433 175.328 -0.058 0.000 1.082 119 H CA 1.415 57.422 56.048 -0.068 0.000 1.342 119 H CB 0.040 29.776 29.762 -0.044 0.000 1.389 119 H HN 0.497 nan 8.280 nan 0.000 0.511 120 E N 0.237 120.475 120.200 0.063 0.000 2.085 120 E HA -0.110 4.236 4.350 -0.007 0.000 0.194 120 E C 2.417 179.021 176.600 0.007 0.000 0.994 120 E CA 1.094 57.511 56.400 0.030 0.000 0.801 120 E CB 0.055 29.767 29.700 0.020 0.000 0.743 120 E HN 0.118 nan 8.360 nan 0.000 0.453 121 V N 0.829 120.726 119.914 -0.028 0.000 2.307 121 V HA -0.182 3.933 4.120 -0.007 0.000 0.245 121 V C 2.364 178.447 176.094 -0.018 0.000 1.045 121 V CA 2.040 64.328 62.300 -0.020 0.000 1.024 121 V CB -0.904 30.883 31.823 -0.060 0.000 0.651 121 V HN 0.430 nan 8.190 nan 0.000 0.449 122 G N -0.522 108.251 108.800 -0.045 0.000 2.432 122 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.219 122 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.219 122 G C 1.772 176.663 174.900 -0.015 0.000 1.135 122 G CA 0.575 45.648 45.100 -0.046 0.000 0.767 122 G HN 0.464 nan 8.290 nan 0.000 0.550 123 R N -0.596 119.908 120.500 0.007 0.000 2.128 123 R HA 0.092 4.427 4.340 -0.007 0.000 0.211 123 R C 2.520 178.823 176.300 0.005 0.000 1.067 123 R CA 1.501 57.605 56.100 0.006 0.000 1.010 123 R CB 0.025 30.332 30.300 0.012 0.000 0.922 123 R HN 0.461 nan 8.270 nan 0.000 0.457 124 T N -3.055 111.505 114.554 0.010 0.000 2.959 124 T HA 0.201 4.547 4.350 -0.007 0.000 0.254 124 T C 0.625 175.335 174.700 0.018 0.000 1.003 124 T CA -0.220 61.887 62.100 0.012 0.000 0.950 124 T CB 0.558 69.433 68.868 0.012 0.000 1.090 124 T HN 0.031 nan 8.240 nan 0.000 0.503 125 E N 1.955 122.169 120.200 0.023 0.000 4.170 125 E HA 0.208 4.554 4.350 -0.007 0.000 0.215 125 E C -2.098 174.530 176.600 0.047 0.000 1.119 125 E CA -1.684 54.737 56.400 0.036 0.000 1.396 125 E CB 1.474 31.201 29.700 0.045 0.000 1.182 125 E HN 0.278 nan 8.360 nan 0.000 0.438 126 P HA -0.233 nan 4.420 nan 0.000 0.218 126 P C 0.603 177.960 177.300 0.095 0.000 1.146 126 P CA 1.331 64.458 63.100 0.045 0.000 0.820 126 P CB 0.353 32.068 31.700 0.026 0.000 0.778 127 E N 0.155 120.406 120.200 0.086 0.000 2.267 127 E HA -0.108 4.237 4.350 -0.007 0.000 0.197 127 E C 1.911 178.587 176.600 0.126 0.000 0.998 127 E CA 0.854 57.313 56.400 0.099 0.000 0.830 127 E CB -1.020 28.720 29.700 0.066 0.000 0.751 127 E HN 0.370 nan 8.360 nan 0.000 0.491 128 L N -0.121 121.182 121.223 0.133 0.000 2.607 128 L HA 0.184 4.520 4.340 -0.007 0.000 0.228 128 L C 1.619 178.638 176.870 0.248 0.000 1.123 128 L CA -0.226 54.714 54.840 0.167 0.000 0.890 128 L CB -0.073 42.077 42.059 0.151 0.000 1.103 128 L HN 0.123 nan 8.230 nan 0.000 0.468 129 L N 0.194 121.561 121.223 0.241 0.000 2.127 129 L HA -0.178 4.158 4.340 -0.007 0.000 0.211 129 L C 2.410 179.567 176.870 0.478 0.000 1.089 129 L CA 1.501 56.504 54.840 0.270 0.000 0.757 129 L CB -0.380 41.716 42.059 0.062 0.000 0.899 129 L HN 0.092 nan 8.230 nan 0.000 0.434 130 V N -0.410 119.814 119.914 0.517 0.000 2.469 130 V HA -0.285 3.830 4.120 -0.007 0.000 0.251 130 V C 2.549 178.884 176.094 0.401 0.000 1.064 130 V CA 1.811 64.395 62.300 0.474 0.000 1.066 130 V CB -0.545 31.415 31.823 0.228 0.000 0.667 130 V HN 0.574 nan 8.190 nan 0.000 0.461 131 A N -1.265 121.732 122.820 0.295 0.000 1.933 131 A HA -0.245 4.071 4.320 -0.007 0.000 0.218 131 A C 1.904 179.616 177.584 0.214 0.000 1.175 131 A CA 2.119 54.288 52.037 0.219 0.000 0.628 131 A CB -0.846 18.213 19.000 0.098 0.000 0.814 131 A HN 0.779 nan 8.150 nan 0.000 0.444 132 H N -0.929 118.285 119.070 0.239 0.000 2.436 132 H HA 0.235 4.786 4.556 -0.007 0.000 0.294 132 H C 2.401 177.821 175.328 0.154 0.000 1.048 132 H CA 1.187 57.331 56.048 0.160 0.000 1.353 132 H CB 0.005 29.829 29.762 0.103 0.000 1.414 132 H HN 0.512 nan 8.280 nan 0.000 0.536 133 A N 0.306 123.385 122.820 0.431 0.000 1.898 133 A HA -0.214 4.102 4.320 -0.007 0.000 0.216 133 A C 2.106 179.976 177.584 0.476 0.000 1.181 133 A CA 1.545 53.881 52.037 0.498 0.000 0.620 133 A CB -1.021 18.530 19.000 0.918 0.000 0.819 133 A HN 0.592 nan 8.150 nan 0.000 0.442 134 Y N 1.348 121.887 120.300 0.398 0.000 2.128 134 Y HA -0.219 4.327 4.550 -0.007 0.000 0.284 134 Y C 2.515 178.507 175.900 0.153 0.000 1.154 134 Y CA 2.527 60.822 58.100 0.325 0.000 1.149 134 Y CB -0.875 37.773 38.460 0.313 0.000 0.976 134 Y HN 0.274 nan 8.280 nan 0.000 0.505 135 T N 1.441 115.973 114.554 -0.037 0.000 2.708 135 T HA -0.151 4.195 4.350 -0.007 0.000 0.266 135 T C 1.984 176.514 174.700 -0.285 0.000 1.037 135 T CA 1.523 63.448 62.100 -0.293 0.000 1.146 135 T CB -0.200 68.527 68.868 -0.235 0.000 0.865 135 T HN 0.248 nan 8.240 nan 0.000 0.435 136 R N -0.114 120.272 120.500 -0.189 0.000 2.061 136 R HA -0.012 4.323 4.340 -0.007 0.000 0.230 136 R C 2.383 178.615 176.300 -0.114 0.000 1.140 136 R CA 1.423 57.391 56.100 -0.220 0.000 0.940 136 R CB -0.821 29.209 30.300 -0.450 0.000 0.839 136 R HN 0.447 nan 8.270 nan 0.000 0.429 137 Y N 1.178 121.494 120.300 0.027 0.000 2.145 137 Y HA -0.125 4.421 4.550 -0.007 0.000 0.286 137 Y C 2.427 178.219 175.900 -0.179 0.000 1.145 137 Y CA 0.978 59.068 58.100 -0.018 0.000 1.148 137 Y CB -0.718 37.683 38.460 -0.098 0.000 0.981 137 Y HN -0.011 nan 8.280 nan 0.000 0.507 138 L N -1.029 120.124 121.223 -0.116 0.000 2.141 138 L HA -0.194 4.142 4.340 -0.007 0.000 0.209 138 L C 2.562 179.369 176.870 -0.105 0.000 1.094 138 L CA 1.029 55.760 54.840 -0.182 0.000 0.763 138 L CB -0.958 40.914 42.059 -0.313 0.000 0.908 138 L HN 0.249 nan 8.230 nan 0.000 0.437 139 A N 0.287 123.052 122.820 -0.092 0.000 1.855 139 A HA -0.208 4.108 4.320 -0.007 0.000 0.215 139 A C 1.872 179.500 177.584 0.073 0.000 1.191 139 A CA 1.850 53.884 52.037 -0.005 0.000 0.613 139 A CB -0.468 18.505 19.000 -0.047 0.000 0.829 139 A HN 0.336 nan 8.150 nan 0.000 0.442 140 D N -0.216 120.259 120.400 0.125 0.000 2.219 140 D HA -0.047 4.589 4.640 -0.007 0.000 0.205 140 D C 1.840 178.204 176.300 0.107 0.000 0.970 140 D CA 0.686 54.812 54.000 0.209 0.000 0.851 140 D CB -0.182 40.833 40.800 0.359 0.000 0.943 140 D HN 0.434 nan 8.370 nan 0.000 0.488 141 L N 0.177 121.358 121.223 -0.070 0.000 2.162 141 L HA -0.048 4.288 4.340 -0.007 0.000 0.205 141 L C 2.282 179.099 176.870 -0.089 0.000 1.086 141 L CA 0.649 55.341 54.840 -0.246 0.000 0.778 141 L CB 0.050 41.869 42.059 -0.401 0.000 0.928 141 L HN -0.093 nan 8.230 nan 0.000 0.446 142 S N -0.586 115.096 115.700 -0.029 0.000 2.406 142 S HA -0.009 4.457 4.470 -0.007 0.000 0.224 142 S C 1.724 176.355 174.600 0.050 0.000 1.030 142 S CA 1.071 59.278 58.200 0.011 0.000 0.958 142 S CB 0.052 63.269 63.200 0.028 0.000 0.811 142 S HN 0.543 nan 8.310 nan 0.000 0.489 143 G N 0.539 109.388 108.800 0.082 0.000 2.921 143 G HA2 0.340 4.296 3.960 -0.007 0.000 0.213 143 G HA3 0.340 4.296 3.960 -0.007 0.000 0.213 143 G C 1.205 176.187 174.900 0.137 0.000 1.143 143 G CA 0.453 45.610 45.100 0.096 0.000 0.764 143 G HN 0.487 nan 8.290 nan 0.000 0.542 144 G N 1.975 110.894 108.800 0.198 0.000 2.777 144 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.217 144 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.217 144 G C 1.845 176.896 174.900 0.252 0.000 1.295 144 G CA 1.729 47.040 45.100 0.351 0.000 0.800 144 G HN 0.481 nan 8.290 nan 0.000 0.637 145 Q N 0.727 120.624 119.800 0.162 0.000 2.224 145 Q HA -0.178 4.158 4.340 -0.007 0.000 0.213 145 Q C 2.544 178.568 176.000 0.040 0.000 0.998 145 Q CA 2.512 58.369 55.803 0.091 0.000 0.895 145 Q CB -1.409 27.366 28.738 0.061 0.000 0.926 145 Q HN 0.383 nan 8.270 nan 0.000 0.417 146 V N 1.047 120.986 119.914 0.042 0.000 2.244 146 V HA -0.241 3.874 4.120 -0.007 0.000 0.244 146 V C 2.590 178.687 176.094 0.005 0.000 1.042 146 V CA 1.690 64.004 62.300 0.022 0.000 1.006 146 V CB -0.639 31.201 31.823 0.028 0.000 0.641 146 V HN 0.181 nan 8.190 nan 0.000 0.446 147 L N 0.193 121.405 121.223 -0.019 0.000 2.131 147 L HA -0.168 4.168 4.340 -0.007 0.000 0.210 147 L C 2.400 179.175 176.870 -0.159 0.000 1.092 147 L CA 1.821 56.639 54.840 -0.037 0.000 0.759 147 L CB -0.909 41.045 42.059 -0.175 0.000 0.903 147 L HN 0.318 nan 8.230 nan 0.000 0.435 148 K N 0.009 120.198 120.400 -0.351 0.000 2.057 148 K HA -0.263 4.053 4.320 -0.007 0.000 0.207 148 K C 2.267 178.766 176.600 -0.169 0.000 1.049 148 K CA 1.456 57.500 56.287 -0.405 0.000 0.931 148 K CB 0.082 32.470 32.500 -0.186 0.000 0.714 148 K HN 0.035 nan 8.250 nan 0.000 0.440 149 K N 1.181 121.530 120.400 -0.084 0.000 1.984 149 K HA -0.105 4.210 4.320 -0.007 0.000 0.209 149 K C 1.919 178.487 176.600 -0.054 0.000 1.046 149 K CA 1.402 57.659 56.287 -0.051 0.000 0.934 149 K CB -0.459 32.027 32.500 -0.022 0.000 0.717 149 K HN 0.086 nan 8.250 nan 0.000 0.438 150 I N 1.407 121.969 120.570 -0.014 0.000 2.145 150 I HA -0.304 3.861 4.170 -0.007 0.000 0.244 150 I C 2.254 178.304 176.117 -0.112 0.000 1.075 150 I CA 1.792 63.084 61.300 -0.013 0.000 1.332 150 I CB -0.988 37.090 38.000 0.129 0.000 1.033 150 I HN 0.308 nan 8.210 nan 0.000 0.410 151 A N 0.561 123.297 122.820 -0.141 0.000 1.849 151 A HA -0.316 4.000 4.320 -0.007 0.000 0.217 151 A C 2.231 179.663 177.584 -0.254 0.000 1.202 151 A CA 2.267 54.105 52.037 -0.332 0.000 0.629 151 A CB -1.156 17.562 19.000 -0.470 0.000 0.834 151 A HN 0.666 nan 8.150 nan 0.000 0.447 152 Q N -1.538 118.160 119.800 -0.170 0.000 2.439 152 Q HA -0.115 4.221 4.340 -0.007 0.000 0.211 152 Q C 1.332 177.279 176.000 -0.089 0.000 0.978 152 Q CA 1.310 57.048 55.803 -0.109 0.000 0.897 152 Q CB -0.116 28.574 28.738 -0.079 0.000 0.956 152 Q HN 0.449 nan 8.270 nan 0.000 0.483 153 K N 0.417 120.758 120.400 -0.098 0.000 2.202 153 K HA 0.171 4.487 4.320 -0.007 0.000 0.201 153 K C 1.688 178.235 176.600 -0.089 0.000 1.051 153 K CA 1.050 57.290 56.287 -0.078 0.000 0.977 153 K CB 0.231 32.691 32.500 -0.066 0.000 0.792 153 K HN 0.269 nan 8.250 nan 0.000 0.469 154 A N 0.524 123.267 122.820 -0.129 0.000 2.220 154 A HA 0.188 4.503 4.320 -0.007 0.000 0.211 154 A C 1.885 179.393 177.584 -0.127 0.000 1.176 154 A CA 0.187 52.142 52.037 -0.138 0.000 0.834 154 A CB -0.062 18.820 19.000 -0.196 0.000 0.868 154 A HN 0.086 nan 8.150 nan 0.000 0.488 155 L N -1.275 119.872 121.223 -0.127 0.000 2.416 155 L HA 0.067 4.403 4.340 -0.007 0.000 0.216 155 L C 0.745 177.615 176.870 0.000 0.000 1.098 155 L CA 0.656 55.459 54.840 -0.062 0.000 0.840 155 L CB -0.206 41.816 42.059 -0.060 0.000 0.981 155 L HN 0.478 nan 8.230 nan 0.000 0.462 156 D N 1.486 121.871 120.400 -0.024 0.000 2.692 156 D HA -0.171 4.465 4.640 -0.007 0.000 0.233 156 D C -0.050 176.257 176.300 0.013 0.000 1.172 156 D CA 0.303 54.296 54.000 -0.011 0.000 0.636 156 D CB -0.784 40.009 40.800 -0.012 0.000 1.028 156 D HN 0.206 nan 8.370 nan 0.000 0.419 157 L N -1.914 119.323 121.223 0.023 0.000 2.472 157 L HA 0.648 4.983 4.340 -0.007 0.000 0.260 157 L C -1.267 175.602 176.870 -0.002 0.000 1.209 157 L CA -1.076 53.788 54.840 0.039 0.000 0.817 157 L CB -0.844 41.230 42.059 0.025 0.000 1.106 157 L HN -0.050 nan 8.230 nan 0.000 0.479 158 P HA 0.191 nan 4.420 nan 0.000 0.279 158 P C -0.272 176.994 177.300 -0.056 0.000 1.282 158 P CA -0.576 62.517 63.100 -0.011 0.000 0.788 158 P CB 0.653 32.365 31.700 0.020 0.000 1.139 159 S N -0.643 115.027 115.700 -0.049 0.000 2.906 159 S HA -0.019 4.447 4.470 -0.007 0.000 0.234 159 S C 1.641 176.191 174.600 -0.083 0.000 0.973 159 S CA 0.142 58.302 58.200 -0.066 0.000 1.036 159 S CB -0.965 62.208 63.200 -0.045 0.000 0.798 159 S HN 0.503 nan 8.310 nan 0.000 0.498 160 S N 1.458 117.096 115.700 -0.104 0.000 2.469 160 S HA 0.023 4.489 4.470 -0.007 0.000 0.238 160 S C 1.678 176.170 174.600 -0.180 0.000 0.998 160 S CA 0.931 59.064 58.200 -0.112 0.000 0.957 160 S CB -0.507 62.650 63.200 -0.071 0.000 0.764 160 S HN 0.870 nan 8.310 nan 0.000 0.514 161 G N 0.850 109.518 108.800 -0.220 0.000 2.198 161 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.260 161 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.260 161 G C -0.319 174.418 174.900 -0.272 0.000 1.025 161 G CA 0.633 45.612 45.100 -0.202 0.000 0.769 161 G HN 0.625 nan 8.290 nan 0.000 0.507 162 E N -2.425 117.470 120.200 -0.507 0.000 2.433 162 E HA 0.620 4.966 4.350 -0.007 0.000 0.278 162 E C 0.831 176.818 176.600 -1.022 0.000 0.976 162 E CA -0.642 55.402 56.400 -0.594 0.000 0.793 162 E CB 1.544 30.942 29.700 -0.503 0.000 1.311 162 E HN 1.231 nan 8.360 nan 0.000 0.460 163 G N 0.243 108.718 108.800 -0.541 0.000 2.253 163 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.209 163 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.209 163 G C 0.423 175.580 174.900 0.429 0.000 0.997 163 G CA 0.005 44.964 45.100 -0.235 0.000 0.640 163 G HN 0.360 nan 8.290 nan 0.000 0.496 164 L N 0.662 122.041 121.223 0.260 0.000 3.122 164 L HA 0.522 4.857 4.340 -0.007 0.000 0.274 164 L C 2.438 179.533 176.870 0.374 0.000 1.222 164 L CA 0.524 55.674 54.840 0.516 0.000 1.028 164 L CB 0.451 42.737 42.059 0.378 0.000 1.386 164 L HN 0.267 nan 8.230 nan 0.000 0.578 165 A N 0.696 123.619 122.820 0.172 0.000 1.978 165 A HA -0.277 4.039 4.320 -0.007 0.000 0.220 165 A C 1.999 179.554 177.584 -0.049 0.000 1.170 165 A CA 1.608 53.667 52.037 0.037 0.000 0.636 165 A CB -0.583 18.405 19.000 -0.020 0.000 0.810 165 A HN 0.492 nan 8.150 nan 0.000 0.448 166 F N -0.086 119.746 119.950 -0.198 0.000 2.192 166 F HA -0.176 4.347 4.527 -0.007 0.000 0.301 166 F C 1.398 176.832 175.800 -0.609 0.000 1.079 166 F CA 1.409 59.109 58.000 -0.501 0.000 1.303 166 F CB -0.365 38.260 39.000 -0.625 0.000 1.024 166 F HN 0.206 nan 8.300 nan 0.000 0.494 167 F N 0.001 119.863 119.950 -0.147 0.000 2.802 167 F HA 0.109 4.631 4.527 -0.010 0.000 0.300 167 F C 0.717 176.438 175.800 -0.131 0.000 1.168 167 F CA 0.465 58.375 58.000 -0.150 0.000 1.433 167 F CB -0.698 38.367 39.000 0.109 0.000 1.115 167 F HN -0.285 nan 8.300 nan 0.000 0.582 168 T N 0.478 114.953 114.554 -0.131 0.000 2.809 168 T HA 0.344 4.689 4.350 -0.007 0.000 0.284 168 T C -0.814 173.742 174.700 -0.240 0.000 0.992 168 T CA -0.345 61.716 62.100 -0.065 0.000 0.957 168 T CB 0.565 69.414 68.868 -0.032 0.000 0.942 168 T HN -0.249 nan 8.240 nan 0.000 0.439 169 F N 5.635 125.442 119.950 -0.238 0.000 2.351 169 F HA 0.295 4.817 4.527 -0.008 0.000 0.362 169 F C -0.973 174.689 175.800 -0.230 0.000 1.131 169 F CA -2.496 55.327 58.000 -0.294 0.000 1.187 169 F CB 1.025 39.813 39.000 -0.354 0.000 1.434 169 F HN 0.398 nan 8.300 nan 0.000 0.553 170 P HA -0.167 nan 4.420 nan 0.000 0.221 170 P C 0.194 177.456 177.300 -0.063 0.000 1.145 170 P CA 1.397 64.454 63.100 -0.072 0.000 0.795 170 P CB 0.225 31.874 31.700 -0.086 0.000 0.775 171 N N -0.578 118.071 118.700 -0.085 0.000 2.322 171 N HA 0.180 4.916 4.740 -0.007 0.000 0.194 171 N C 0.212 175.652 175.510 -0.116 0.000 1.126 171 N CA -0.131 52.873 53.050 -0.078 0.000 0.845 171 N CB 0.027 38.474 38.487 -0.066 0.000 0.976 171 N HN 0.201 nan 8.380 nan 0.000 0.475 172 I N 0.738 121.225 120.570 -0.138 0.000 2.390 172 I HA 0.258 4.424 4.170 -0.007 0.000 0.283 172 I C 0.823 176.888 176.117 -0.087 0.000 1.016 172 I CA -0.467 60.723 61.300 -0.184 0.000 1.151 172 I CB 1.598 39.377 38.000 -0.369 0.000 1.293 172 I HN 0.022 nan 8.210 nan 0.000 0.458 173 A N 4.072 126.866 122.820 -0.044 0.000 1.969 173 A HA -0.054 4.262 4.320 -0.007 0.000 0.218 173 A C 1.168 178.741 177.584 -0.018 0.000 1.169 173 A CA 1.183 53.207 52.037 -0.021 0.000 0.635 173 A CB 0.046 19.042 19.000 -0.005 0.000 0.810 173 A HN 0.564 nan 8.150 nan 0.000 0.445 174 S N -2.341 113.351 115.700 -0.013 0.000 2.736 174 S HA 0.560 5.026 4.470 -0.007 0.000 0.285 174 S C 0.604 175.203 174.600 -0.001 0.000 1.163 174 S CA 0.024 58.221 58.200 -0.006 0.000 1.025 174 S CB 1.339 64.543 63.200 0.006 0.000 1.030 174 S HN 0.779 nan 8.310 nan 0.000 0.486 175 A N 4.082 126.884 122.820 -0.030 0.000 1.902 175 A HA 0.004 4.320 4.320 -0.007 0.000 0.217 175 A C 2.049 179.634 177.584 0.001 0.000 1.181 175 A CA 2.413 54.423 52.037 -0.045 0.000 0.623 175 A CB -1.405 17.548 19.000 -0.079 0.000 0.818 175 A HN 0.791 nan 8.150 nan 0.000 0.443 176 T N 0.083 114.636 114.554 -0.002 0.000 2.708 176 T HA -0.145 4.200 4.350 -0.007 0.000 0.266 176 T C 1.946 176.648 174.700 0.003 0.000 1.037 176 T CA 1.726 63.826 62.100 0.000 0.000 1.146 176 T CB -0.207 68.660 68.868 -0.001 0.000 0.865 176 T HN 0.518 nan 8.240 nan 0.000 0.435 177 K N 0.089 120.495 120.400 0.009 0.000 2.097 177 K HA -0.026 4.290 4.320 -0.007 0.000 0.206 177 K C 2.045 178.637 176.600 -0.014 0.000 1.049 177 K CA 1.068 57.355 56.287 0.001 0.000 0.933 177 K CB -0.345 32.161 32.500 0.010 0.000 0.717 177 K HN 0.286 nan 8.250 nan 0.000 0.442 178 F N 2.515 122.395 119.950 -0.116 0.000 2.186 178 F HA -0.155 4.369 4.527 -0.005 0.000 0.299 178 F C 1.836 177.558 175.800 -0.130 0.000 1.090 178 F CA 1.501 59.397 58.000 -0.174 0.000 1.307 178 F CB 0.095 38.939 39.000 -0.260 0.000 1.019 178 F HN -0.147 nan 8.300 nan 0.000 0.489 179 K N -0.207 120.151 120.400 -0.069 0.000 2.097 179 K HA -0.235 4.081 4.320 -0.007 0.000 0.206 179 K C 2.164 178.719 176.600 -0.076 0.000 1.049 179 K CA 1.508 57.754 56.287 -0.068 0.000 0.933 179 K CB -0.345 32.155 32.500 -0.001 0.000 0.717 179 K HN 0.417 nan 8.250 nan 0.000 0.442 180 Q N 0.876 120.626 119.800 -0.083 0.000 2.084 180 Q HA -0.174 4.162 4.340 -0.007 0.000 0.202 180 Q C 2.141 178.078 176.000 -0.105 0.000 0.978 180 Q CA 1.133 56.899 55.803 -0.062 0.000 0.844 180 Q CB 0.012 28.723 28.738 -0.046 0.000 0.898 180 Q HN 0.220 nan 8.270 nan 0.000 0.426 181 L N -0.203 120.897 121.223 -0.206 0.000 2.056 181 L HA -0.146 4.189 4.340 -0.007 0.000 0.207 181 L C 2.060 178.778 176.870 -0.254 0.000 1.078 181 L CA 1.777 56.473 54.840 -0.241 0.000 0.749 181 L CB -0.832 41.012 42.059 -0.359 0.000 0.901 181 L HN 0.295 nan 8.230 nan 0.000 0.433 182 Y N 0.261 120.230 120.300 -0.550 0.000 2.181 182 Y HA -0.203 4.343 4.550 -0.007 0.000 0.288 182 Y C 2.674 178.514 175.900 -0.100 0.000 1.146 182 Y CA 1.746 59.633 58.100 -0.354 0.000 1.164 182 Y CB -0.034 38.169 38.460 -0.429 0.000 0.982 182 Y HN 0.140 nan 8.280 nan 0.000 0.515 183 R N -1.143 119.391 120.500 0.058 0.000 2.096 183 R HA -0.162 4.174 4.340 -0.007 0.000 0.235 183 R C 2.648 178.924 176.300 -0.039 0.000 1.127 183 R CA 1.339 57.469 56.100 0.050 0.000 0.968 183 R CB -0.619 29.719 30.300 0.063 0.000 0.861 183 R HN 0.234 nan 8.270 nan 0.000 0.440 184 S N 0.394 116.059 115.700 -0.059 0.000 2.368 184 S HA -0.095 4.371 4.470 -0.007 0.000 0.225 184 S C 1.964 176.511 174.600 -0.087 0.000 1.030 184 S CA 0.973 59.136 58.200 -0.062 0.000 0.999 184 S CB 0.029 63.197 63.200 -0.053 0.000 0.844 184 S HN 0.177 nan 8.310 nan 0.000 0.459 185 R N 0.687 121.112 120.500 -0.124 0.000 2.075 185 R HA 0.077 4.413 4.340 -0.007 0.000 0.232 185 R C 2.352 178.529 176.300 -0.204 0.000 1.126 185 R CA 1.279 57.282 56.100 -0.161 0.000 0.963 185 R CB -0.964 29.228 30.300 -0.180 0.000 0.858 185 R HN 0.521 nan 8.270 nan 0.000 0.435 186 M N 0.804 120.261 119.600 -0.238 0.000 2.117 186 M HA -0.141 4.335 4.480 -0.007 0.000 0.262 186 M C 1.307 177.539 176.300 -0.113 0.000 1.065 186 M CA 1.443 56.630 55.300 -0.189 0.000 1.114 186 M CB -0.322 32.201 32.600 -0.129 0.000 1.361 186 M HN 0.030 nan 8.290 nan 0.000 0.408 187 N N 0.091 118.738 118.700 -0.088 0.000 2.512 187 N HA -0.059 4.676 4.740 -0.007 0.000 0.183 187 N C 1.636 177.110 175.510 -0.059 0.000 1.073 187 N CA 1.360 54.373 53.050 -0.063 0.000 0.911 187 N CB -0.285 38.174 38.487 -0.047 0.000 0.964 187 N HN 0.395 nan 8.380 nan 0.000 0.447 188 S N -0.342 115.314 115.700 -0.073 0.000 2.528 188 S HA 0.131 4.597 4.470 -0.007 0.000 0.219 188 S C 0.785 175.349 174.600 -0.061 0.000 0.985 188 S CA -0.321 57.841 58.200 -0.063 0.000 0.914 188 S CB -0.164 62.995 63.200 -0.068 0.000 0.776 188 S HN 0.101 nan 8.310 nan 0.000 0.526 189 L N 2.291 123.471 121.223 -0.071 0.000 2.453 189 L HA 0.329 4.664 4.340 -0.007 0.000 0.272 189 L C 0.393 177.242 176.870 -0.035 0.000 1.182 189 L CA -0.182 54.624 54.840 -0.057 0.000 0.858 189 L CB 0.306 42.329 42.059 -0.060 0.000 1.120 189 L HN 0.218 nan 8.230 nan 0.000 0.474 190 E N 5.409 125.595 120.200 -0.023 0.000 2.167 190 E HA 0.494 4.840 4.350 -0.007 0.000 0.284 190 E C -0.926 175.670 176.600 -0.007 0.000 1.016 190 E CA -0.277 56.114 56.400 -0.015 0.000 0.817 190 E CB 0.755 30.448 29.700 -0.012 0.000 1.080 190 E HN 0.407 nan 8.360 nan 0.000 0.397 191 M N 1.769 121.365 119.600 -0.007 0.000 2.413 191 M HA 0.435 4.911 4.480 -0.007 0.000 0.287 191 M C -0.344 175.955 176.300 -0.002 0.000 1.186 191 M CA -1.054 54.246 55.300 -0.000 0.000 0.927 191 M CB 1.600 34.201 32.600 0.003 0.000 1.715 191 M HN 0.329 nan 8.290 nan 0.000 0.478 192 T N -1.438 113.117 114.554 0.002 0.000 2.802 192 T HA 0.336 4.682 4.350 -0.007 0.000 0.305 192 T C -2.124 172.576 174.700 0.000 0.000 1.053 192 T CA -0.936 61.165 62.100 0.001 0.000 1.058 192 T CB 0.120 68.990 68.868 0.003 0.000 0.988 192 T HN 0.544 nan 8.240 nan 0.000 0.539 193 P HA -0.057 nan 4.420 nan 0.000 0.216 193 P C 1.668 178.968 177.300 0.000 0.000 1.150 193 P CA 1.545 64.644 63.100 -0.002 0.000 0.837 193 P CB -0.312 31.387 31.700 -0.002 0.000 0.786 194 A N -0.716 122.106 122.820 0.003 0.000 1.877 194 A HA -0.152 4.164 4.320 -0.007 0.000 0.216 194 A C 2.338 179.928 177.584 0.010 0.000 1.186 194 A CA 1.825 53.865 52.037 0.006 0.000 0.620 194 A CB -1.656 17.349 19.000 0.007 0.000 0.822 194 A HN 0.018 nan 8.150 nan 0.000 0.443 195 V N 0.285 120.206 119.914 0.011 0.000 2.343 195 V HA -0.259 3.856 4.120 -0.007 0.000 0.247 195 V C 2.665 178.767 176.094 0.014 0.000 1.051 195 V CA 2.394 64.704 62.300 0.018 0.000 1.036 195 V CB -0.895 30.940 31.823 0.020 0.000 0.654 195 V HN 0.706 nan 8.190 nan 0.000 0.451 196 R N 0.470 120.973 120.500 0.005 0.000 2.096 196 R HA -0.235 4.101 4.340 -0.007 0.000 0.240 196 R C 2.243 178.541 176.300 -0.003 0.000 1.139 196 R CA 2.124 58.222 56.100 -0.003 0.000 0.952 196 R CB -0.577 29.718 30.300 -0.009 0.000 0.854 196 R HN 0.577 nan 8.270 nan 0.000 0.436 197 Q N -0.575 119.225 119.800 0.001 0.000 2.119 197 Q HA -0.055 4.280 4.340 -0.007 0.000 0.201 197 Q C 2.165 178.170 176.000 0.008 0.000 0.972 197 Q CA 1.563 57.367 55.803 0.001 0.000 0.847 197 Q CB 0.038 28.778 28.738 0.002 0.000 0.903 197 Q HN 0.351 nan 8.270 nan 0.000 0.433 198 R N -0.481 120.029 120.500 0.016 0.000 2.148 198 R HA -0.067 4.269 4.340 -0.007 0.000 0.227 198 R C 2.176 178.496 176.300 0.033 0.000 1.103 198 R CA 0.865 56.980 56.100 0.025 0.000 0.983 198 R CB -0.103 30.215 30.300 0.031 0.000 0.874 198 R HN 0.141 nan 8.270 nan 0.000 0.451 199 V N 1.427 121.358 119.914 0.029 0.000 2.358 199 V HA -0.213 3.903 4.120 -0.007 0.000 0.246 199 V C 2.259 178.363 176.094 0.016 0.000 1.047 199 V CA 1.558 63.878 62.300 0.033 0.000 1.035 199 V CB -0.294 31.543 31.823 0.023 0.000 0.658 199 V HN 0.242 nan 8.190 nan 0.000 0.452 200 I N -0.279 120.291 120.570 0.000 0.000 2.179 200 I HA -0.188 3.978 4.170 -0.007 0.000 0.242 200 I C 2.619 178.746 176.117 0.015 0.000 1.088 200 I CA 1.329 62.626 61.300 -0.005 0.000 1.357 200 I CB -0.433 37.559 38.000 -0.014 0.000 1.051 200 I HN 0.297 nan 8.210 nan 0.000 0.409 201 E N 0.474 120.683 120.200 0.016 0.000 2.153 201 E HA -0.252 4.093 4.350 -0.007 0.000 0.194 201 E C 1.943 178.558 176.600 0.026 0.000 0.988 201 E CA 1.060 57.472 56.400 0.019 0.000 0.811 201 E CB -0.223 29.488 29.700 0.018 0.000 0.746 201 E HN 0.404 nan 8.360 nan 0.000 0.466 202 E N 0.762 120.979 120.200 0.029 0.000 2.208 202 E HA -0.025 4.321 4.350 -0.007 0.000 0.193 202 E C 1.793 178.361 176.600 -0.052 0.000 0.988 202 E CA 0.991 57.400 56.400 0.015 0.000 0.828 202 E CB -0.152 29.583 29.700 0.059 0.000 0.763 202 E HN 0.190 nan 8.360 nan 0.000 0.478 203 A N 0.786 123.619 122.820 0.022 0.000 1.898 203 A HA -0.191 4.125 4.320 -0.007 0.000 0.216 203 A C 1.994 179.710 177.584 0.220 0.000 1.181 203 A CA 1.672 53.783 52.037 0.124 0.000 0.620 203 A CB -0.350 18.780 19.000 0.217 0.000 0.819 203 A HN 0.188 nan 8.150 nan 0.000 0.442 204 K N -0.831 119.649 120.400 0.134 0.000 2.097 204 K HA -0.088 4.228 4.320 -0.007 0.000 0.206 204 K C 2.059 178.716 176.600 0.095 0.000 1.049 204 K CA 1.710 58.067 56.287 0.117 0.000 0.933 204 K CB -0.402 32.118 32.500 0.034 0.000 0.717 204 K HN 0.441 nan 8.250 nan 0.000 0.442 205 T N 1.099 115.668 114.554 0.026 0.000 2.746 205 T HA -0.150 4.196 4.350 -0.007 0.000 0.267 205 T C 1.997 176.646 174.700 -0.085 0.000 1.039 205 T CA 1.362 63.452 62.100 -0.016 0.000 1.142 205 T CB -0.266 68.604 68.868 0.003 0.000 0.866 205 T HN 0.339 nan 8.240 nan 0.000 0.444 206 A N 0.876 123.593 122.820 -0.171 0.000 1.883 206 A HA -0.049 4.267 4.320 -0.007 0.000 0.217 206 A C 1.994 179.414 177.584 -0.274 0.000 1.186 206 A CA 1.455 53.299 52.037 -0.321 0.000 0.624 206 A CB -1.078 17.647 19.000 -0.458 0.000 0.822 206 A HN 0.460 nan 8.150 nan 0.000 0.444 207 F N 0.019 119.876 119.950 -0.155 0.000 2.102 207 F HA -0.150 4.373 4.527 -0.007 0.000 0.298 207 F C 2.192 177.897 175.800 -0.157 0.000 1.105 207 F CA 1.608 59.541 58.000 -0.112 0.000 1.239 207 F CB -0.433 38.550 39.000 -0.028 0.000 0.991 207 F HN 0.097 nan 8.300 nan 0.000 0.474 208 L N -0.556 120.701 121.223 0.056 0.000 2.079 208 L HA -0.264 4.072 4.340 -0.007 0.000 0.210 208 L C 2.357 179.135 176.870 -0.153 0.000 1.081 208 L CA 1.149 55.972 54.840 -0.029 0.000 0.752 208 L CB -0.776 41.271 42.059 -0.020 0.000 0.896 208 L HN 0.203 nan 8.230 nan 0.000 0.433 209 L N -0.538 120.516 121.223 -0.282 0.000 2.083 209 L HA -0.202 4.134 4.340 -0.007 0.000 0.209 209 L C 2.410 178.997 176.870 -0.472 0.000 1.083 209 L CA 1.038 55.616 54.840 -0.437 0.000 0.752 209 L CB -0.556 41.027 42.059 -0.794 0.000 0.899 209 L HN 0.379 nan 8.230 nan 0.000 0.433 210 N N 0.186 118.583 118.700 -0.506 0.000 2.142 210 N HA -0.110 4.626 4.740 -0.007 0.000 0.186 210 N C 1.945 176.927 175.510 -0.880 0.000 1.023 210 N CA 1.318 53.999 53.050 -0.616 0.000 0.852 210 N CB 0.009 38.192 38.487 -0.506 0.000 0.998 210 N HN 0.337 nan 8.380 nan 0.000 0.424 211 I N 1.444 121.772 120.570 -0.404 0.000 2.226 211 I HA -0.274 3.892 4.170 -0.007 0.000 0.245 211 I C 2.715 178.774 176.117 -0.096 0.000 1.100 211 I CA 1.041 62.270 61.300 -0.119 0.000 1.374 211 I CB -0.302 37.732 38.000 0.056 0.000 1.057 211 I HN 0.205 nan 8.210 nan 0.000 0.413 212 Q N 0.989 120.708 119.800 -0.136 0.000 2.170 212 Q HA -0.248 4.088 4.340 -0.007 0.000 0.203 212 Q C 2.304 178.245 176.000 -0.099 0.000 0.976 212 Q CA 1.535 57.286 55.803 -0.086 0.000 0.858 212 Q CB -0.035 28.647 28.738 -0.094 0.000 0.907 212 Q HN 0.438 nan 8.270 nan 0.000 0.433 213 L N 0.147 121.251 121.223 -0.199 0.000 2.056 213 L HA -0.113 4.223 4.340 -0.007 0.000 0.207 213 L C 1.815 178.631 176.870 -0.091 0.000 1.078 213 L CA 1.621 56.361 54.840 -0.166 0.000 0.749 213 L CB -0.667 41.266 42.059 -0.210 0.000 0.901 213 L HN 0.171 nan 8.230 nan 0.000 0.433 214 F N 0.777 120.699 119.950 -0.047 0.000 2.069 214 F HA -0.195 4.328 4.527 -0.008 0.000 0.298 214 F C 2.531 178.311 175.800 -0.034 0.000 1.113 214 F CA 1.595 59.564 58.000 -0.052 0.000 1.214 214 F CB -1.296 37.775 39.000 0.119 0.000 0.978 214 F HN 0.231 nan 8.300 nan 0.000 0.474 215 E N -0.193 120.129 120.200 0.203 0.000 2.118 215 E HA -0.257 4.089 4.350 -0.007 0.000 0.195 215 E C 2.149 178.785 176.600 0.060 0.000 0.992 215 E CA 1.399 57.872 56.400 0.122 0.000 0.804 215 E CB -0.331 29.419 29.700 0.084 0.000 0.741 215 E HN 0.541 nan 8.360 nan 0.000 0.458 216 E N 0.995 121.207 120.200 0.019 0.000 2.046 216 E HA -0.157 4.189 4.350 -0.007 0.000 0.190 216 E C 2.204 178.793 176.600 -0.018 0.000 0.982 216 E CA 0.546 56.944 56.400 -0.004 0.000 0.800 216 E CB 0.036 29.719 29.700 -0.028 0.000 0.756 216 E HN 0.212 nan 8.360 nan 0.000 0.449 217 L N 0.795 121.967 121.223 -0.085 0.000 2.131 217 L HA -0.196 4.139 4.340 -0.007 0.000 0.210 217 L C 2.767 179.590 176.870 -0.079 0.000 1.092 217 L CA 0.989 55.727 54.840 -0.170 0.000 0.759 217 L CB -0.419 41.343 42.059 -0.495 0.000 0.903 217 L HN 0.226 nan 8.230 nan 0.000 0.435 218 Q N 0.638 120.441 119.800 0.006 0.000 2.119 218 Q HA -0.228 4.108 4.340 -0.007 0.000 0.201 218 Q C 2.001 178.049 176.000 0.080 0.000 0.972 218 Q CA 1.689 57.581 55.803 0.147 0.000 0.847 218 Q CB -0.041 28.818 28.738 0.201 0.000 0.903 218 Q HN 0.450 nan 8.270 nan 0.000 0.433 219 E N -0.877 119.348 120.200 0.042 0.000 2.152 219 E HA -0.082 4.264 4.350 -0.007 0.000 0.192 219 E C 1.838 178.453 176.600 0.025 0.000 0.983 219 E CA 0.519 56.915 56.400 -0.006 0.000 0.818 219 E CB 0.010 29.715 29.700 0.009 0.000 0.758 219 E HN 0.392 nan 8.360 nan 0.000 0.467 220 L N 0.472 121.756 121.223 0.100 0.000 2.027 220 L HA -0.186 4.150 4.340 -0.007 0.000 0.206 220 L C 2.486 179.469 176.870 0.188 0.000 1.074 220 L CA 0.875 55.828 54.840 0.189 0.000 0.745 220 L CB -0.353 41.767 42.059 0.101 0.000 0.898 220 L HN 0.236 nan 8.230 nan 0.000 0.433 221 L N -0.387 120.908 121.223 0.120 0.000 2.131 221 L HA -0.116 4.220 4.340 -0.007 0.000 0.210 221 L C 1.298 178.222 176.870 0.090 0.000 1.092 221 L CA 1.080 55.991 54.840 0.120 0.000 0.759 221 L CB -0.777 41.373 42.059 0.152 0.000 0.903 221 L HN 0.396 nan 8.230 nan 0.000 0.435 222 T N -2.073 112.497 114.554 0.026 0.000 3.364 222 T HA 0.308 4.653 4.350 -0.007 0.000 0.323 222 T C -0.134 174.451 174.700 -0.192 0.000 1.323 222 T CA -0.467 61.601 62.100 -0.053 0.000 1.073 222 T CB 0.002 68.821 68.868 -0.080 0.000 1.150 222 T HN 0.106 nan 8.240 nan 0.000 0.727 223 H N 0.000 119.090 119.070 0.034 0.000 2.539 223 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 223 H CA 0.000 56.064 56.048 0.027 0.000 1.023 223 H CB 0.000 29.778 29.762 0.027 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496