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 2wwa_1_L DATA FIRST_RESID 1 DATA SEQUENCE MAKQSLDVSS DRRKARKAYF TAPSSQRRVL LSAPLSKELR AQYGIKALPI DATA SEQUENCE RRDDEVLVVR GSKKGQEGKI SSVYRLKFAV QVDKVTKEKV NGASVPINLH DATA SEQUENCE PSKLVITKLH LDKDRKALIQ RKGGKLE 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 A N 2.036 124.837 122.820 -0.033 0.000 2.483 2 A HA 0.348 4.668 4.320 -0.000 0.000 0.238 2 A C -0.302 177.271 177.584 -0.019 0.000 1.070 2 A CA 0.381 52.403 52.037 -0.024 0.000 0.770 2 A CB 0.093 19.078 19.000 -0.025 0.000 1.008 2 A HN 0.417 nan 8.150 nan 0.000 0.497 3 K N 1.484 121.876 120.400 -0.014 0.000 2.183 3 K HA 0.230 4.550 4.320 -0.000 0.000 0.274 3 K C 0.309 176.903 176.600 -0.009 0.000 1.009 3 K CA -0.403 55.878 56.287 -0.011 0.000 0.888 3 K CB 0.635 33.130 32.500 -0.008 0.000 1.078 3 K HN 0.893 nan 8.250 nan 0.000 0.459 4 Q N 1.638 121.433 119.800 -0.008 0.000 2.392 4 Q HA 0.163 4.503 4.340 -0.000 0.000 0.262 4 Q C -0.689 175.308 176.000 -0.005 0.000 1.003 4 Q CA -0.190 55.609 55.803 -0.006 0.000 0.888 4 Q CB 1.280 30.014 28.738 -0.006 0.000 1.260 4 Q HN 0.354 nan 8.270 nan 0.000 0.435 5 S N 1.440 117.138 115.700 -0.003 0.000 2.570 5 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 5 S C -0.883 173.716 174.600 -0.001 0.000 1.149 5 S CA -0.500 57.699 58.200 -0.003 0.000 0.837 5 S CB 1.740 64.938 63.200 -0.002 0.000 1.124 5 S HN 0.768 nan 8.310 nan 0.000 0.465 6 L N 2.554 123.777 121.223 -0.001 0.000 1.457 6 L HA 0.498 4.838 4.340 -0.000 0.000 0.147 6 L C -0.835 176.036 176.870 0.002 0.000 1.318 6 L CA 0.653 55.493 54.840 0.001 0.000 1.241 6 L CB -0.286 41.773 42.059 0.001 0.000 2.558 6 L HN 0.669 nan 8.230 nan 0.000 0.487 7 D N 0.485 120.886 120.400 0.001 0.000 2.274 7 D HA 0.508 5.148 4.640 -0.000 0.000 0.239 7 D C -0.561 175.740 176.300 0.002 0.000 1.104 7 D CA -0.056 53.946 54.000 0.003 0.000 0.840 7 D CB 1.408 42.210 40.800 0.003 0.000 1.100 7 D HN 0.011 nan 8.370 nan 0.000 0.477 8 V N 3.642 123.557 119.914 0.003 0.000 2.192 8 V HA 0.307 4.427 4.120 -0.000 0.000 0.264 8 V C -0.212 175.885 176.094 0.004 0.000 1.155 8 V CA -0.493 61.808 62.300 0.002 0.000 1.005 8 V CB 0.330 32.154 31.823 0.003 0.000 1.201 8 V HN 0.525 nan 8.190 nan 0.000 0.468 9 S N 1.417 117.119 115.700 0.004 0.000 2.530 9 S HA 0.284 4.754 4.470 -0.000 0.000 0.322 9 S C 1.155 175.757 174.600 0.004 0.000 1.085 9 S CA -0.208 57.996 58.200 0.006 0.000 1.096 9 S CB 1.841 65.046 63.200 0.008 0.000 0.988 9 S HN 0.652 nan 8.310 nan 0.000 0.466 10 S N 2.232 117.935 115.700 0.006 0.000 2.377 10 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 10 S C 0.397 175.000 174.600 0.004 0.000 1.042 10 S CA 1.946 60.149 58.200 0.005 0.000 1.086 10 S CB -0.088 63.117 63.200 0.008 0.000 0.995 10 S HN 0.892 nan 8.310 nan 0.000 0.428 11 D N -3.017 117.388 120.400 0.009 0.000 3.088 11 D HA 0.134 4.774 4.640 -0.000 0.000 0.275 11 D C -0.258 176.055 176.300 0.023 0.000 1.045 11 D CA -0.463 53.548 54.000 0.017 0.000 0.729 11 D CB 0.281 41.092 40.800 0.018 0.000 1.808 11 D HN -0.016 nan 8.370 nan 0.000 0.467 12 R N 1.470 121.994 120.500 0.040 0.000 2.276 12 R HA 0.186 4.526 4.340 -0.000 0.000 0.203 12 R C 1.970 178.314 176.300 0.073 0.000 1.017 12 R CA 1.489 57.627 56.100 0.064 0.000 1.010 12 R CB -0.112 30.240 30.300 0.086 0.000 0.900 12 R HN 0.418 nan 8.270 nan 0.000 0.469 13 R N -0.008 120.526 120.500 0.056 0.000 2.081 13 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 13 R C 1.570 177.892 176.300 0.037 0.000 1.131 13 R CA 1.778 57.913 56.100 0.058 0.000 0.960 13 R CB -0.089 30.236 30.300 0.042 0.000 0.856 13 R HN -0.041 nan 8.270 nan 0.000 0.436 14 K N 0.496 120.901 120.400 0.008 0.000 2.097 14 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 14 K C 1.696 178.251 176.600 -0.077 0.000 1.050 14 K CA 1.673 57.948 56.287 -0.021 0.000 0.938 14 K CB -0.347 32.140 32.500 -0.022 0.000 0.718 14 K HN 0.259 nan 8.250 nan 0.000 0.442 15 A N 0.638 123.394 122.820 -0.107 0.000 1.933 15 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 15 A C 2.058 179.339 177.584 -0.506 0.000 1.175 15 A CA 1.491 53.343 52.037 -0.308 0.000 0.628 15 A CB -0.395 18.496 19.000 -0.181 0.000 0.814 15 A HN 0.341 nan 8.150 nan 0.000 0.444 16 R N -0.536 119.917 120.500 -0.077 0.000 2.236 16 R HA 0.010 4.350 4.340 -0.000 0.000 0.208 16 R C 1.779 178.170 176.300 0.153 0.000 1.036 16 R CA 1.052 57.266 56.100 0.189 0.000 1.001 16 R CB -0.095 30.433 30.300 0.381 0.000 0.896 16 R HN 0.483 nan 8.270 nan 0.000 0.464 17 K N 0.085 120.506 120.400 0.036 0.000 2.228 17 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 17 K C 1.951 178.563 176.600 0.019 0.000 1.051 17 K CA 1.012 57.329 56.287 0.050 0.000 0.960 17 K CB 0.128 32.644 32.500 0.026 0.000 0.743 17 K HN 0.098 nan 8.250 nan 0.000 0.458 18 A N 0.475 123.248 122.820 -0.079 0.000 1.897 18 A HA -0.117 4.202 4.320 -0.000 0.000 0.215 18 A C 1.682 179.318 177.584 0.086 0.000 1.181 18 A CA 1.063 53.095 52.037 -0.009 0.000 0.620 18 A CB -0.539 18.408 19.000 -0.088 0.000 0.821 18 A HN 0.183 nan 8.150 nan 0.000 0.443 19 Y N -1.644 118.610 120.300 -0.077 0.000 2.200 19 Y HA -0.028 4.522 4.550 -0.000 0.000 0.290 19 Y C 1.797 177.320 175.900 -0.628 0.000 1.137 19 Y CA 1.099 58.882 58.100 -0.529 0.000 1.163 19 Y CB -0.573 37.286 38.460 -1.002 0.000 0.988 19 Y HN 0.376 nan 8.280 nan 0.000 0.518 20 F N -2.449 117.591 119.950 0.150 0.000 2.747 20 F HA 0.196 4.723 4.527 -0.000 0.000 0.305 20 F C 0.620 176.454 175.800 0.057 0.000 1.065 20 F CA -0.092 57.954 58.000 0.078 0.000 1.230 20 F CB 0.248 39.292 39.000 0.073 0.000 1.027 20 F HN -0.389 nan 8.300 nan 0.000 0.607 21 T N 1.155 115.841 114.554 0.220 0.000 2.875 21 T HA 0.599 4.949 4.350 -0.000 0.000 0.284 21 T C 0.096 174.860 174.700 0.107 0.000 0.995 21 T CA -0.078 62.109 62.100 0.145 0.000 1.060 21 T CB 1.425 70.363 68.868 0.117 0.000 0.967 21 T HN 0.314 nan 8.240 nan 0.000 0.476 22 A N 3.289 126.160 122.820 0.086 0.000 2.753 22 A HA -0.031 4.289 4.320 -0.000 0.000 0.285 22 A C -2.319 175.308 177.584 0.073 0.000 1.405 22 A CA -1.018 51.060 52.037 0.069 0.000 0.727 22 A CB -2.303 16.733 19.000 0.060 0.000 1.101 22 A HN 0.577 nan 8.150 nan 0.000 0.412 23 P HA 0.088 nan 4.420 nan 0.000 0.276 23 P C 1.667 178.998 177.300 0.052 0.000 1.286 23 P CA 0.639 63.776 63.100 0.061 0.000 0.883 23 P CB 0.209 31.941 31.700 0.052 0.000 1.125 24 S N -0.958 114.769 115.700 0.046 0.000 2.545 24 S HA -0.277 4.193 4.470 -0.000 0.000 0.311 24 S C 1.523 176.140 174.600 0.029 0.000 1.239 24 S CA 2.484 60.706 58.200 0.036 0.000 1.200 24 S CB -1.451 61.765 63.200 0.026 0.000 1.217 24 S HN 0.528 nan 8.310 nan 0.000 0.441 25 S N 0.087 115.801 115.700 0.024 0.000 2.572 25 S HA 0.257 4.727 4.470 -0.000 0.000 0.228 25 S C 0.963 175.573 174.600 0.017 0.000 0.963 25 S CA -0.251 57.958 58.200 0.016 0.000 0.939 25 S CB 0.404 63.611 63.200 0.011 0.000 0.804 25 S HN 0.449 nan 8.310 nan 0.000 0.480 26 Q N 0.111 119.928 119.800 0.027 0.000 2.127 26 Q HA 0.260 4.600 4.340 -0.000 0.000 0.222 26 Q C 0.737 176.762 176.000 0.042 0.000 0.794 26 Q CA -0.143 55.677 55.803 0.028 0.000 1.010 26 Q CB 0.516 29.272 28.738 0.030 0.000 1.170 26 Q HN 0.110 nan 8.270 nan 0.000 0.479 27 R N 0.157 120.687 120.500 0.050 0.000 2.359 27 R HA 0.130 4.469 4.340 -0.000 0.000 0.231 27 R C 1.553 177.869 176.300 0.026 0.000 0.913 27 R CA -0.029 56.110 56.100 0.065 0.000 1.075 27 R CB 0.054 30.412 30.300 0.097 0.000 1.087 27 R HN 0.175 nan 8.270 nan 0.000 0.515 28 R N 1.053 121.561 120.500 0.012 0.000 2.081 28 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 28 R C 1.456 177.747 176.300 -0.016 0.000 1.131 28 R CA 1.422 57.519 56.100 -0.005 0.000 0.960 28 R CB -0.029 30.269 30.300 -0.004 0.000 0.856 28 R HN -0.034 nan 8.270 nan 0.000 0.436 29 V N 1.337 121.244 119.914 -0.012 0.000 2.358 29 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 29 V C 2.168 178.233 176.094 -0.049 0.000 1.047 29 V CA 1.448 63.733 62.300 -0.024 0.000 1.035 29 V CB -0.269 31.544 31.823 -0.015 0.000 0.658 29 V HN 0.315 nan 8.190 nan 0.000 0.452 30 L N -0.975 120.216 121.223 -0.052 0.000 2.607 30 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 30 L C 1.381 178.158 176.870 -0.156 0.000 1.123 30 L CA 0.309 55.072 54.840 -0.130 0.000 0.890 30 L CB 0.099 42.085 42.059 -0.122 0.000 1.103 30 L HN 0.279 nan 8.230 nan 0.000 0.468 31 L N -0.904 120.268 121.223 -0.084 0.000 2.906 31 L HA 0.187 4.527 4.340 -0.000 0.000 0.255 31 L C 1.030 177.854 176.870 -0.076 0.000 1.166 31 L CA -0.171 54.617 54.840 -0.087 0.000 0.977 31 L CB 0.498 42.532 42.059 -0.042 0.000 1.313 31 L HN 0.167 nan 8.230 nan 0.000 0.549 32 S N 0.781 116.441 115.700 -0.067 0.000 2.562 32 S HA 0.614 5.084 4.470 -0.000 0.000 0.281 32 S C -0.018 174.550 174.600 -0.054 0.000 1.333 32 S CA -0.307 57.863 58.200 -0.051 0.000 1.052 32 S CB 1.717 64.895 63.200 -0.038 0.000 0.884 32 S HN 0.202 nan 8.310 nan 0.000 0.506 33 A N 2.951 125.749 122.820 -0.037 0.000 2.486 33 A HA 0.801 5.121 4.320 -0.000 0.000 0.300 33 A C -3.024 174.553 177.584 -0.013 0.000 1.048 33 A CA -1.905 50.115 52.037 -0.027 0.000 0.696 33 A CB 1.378 20.361 19.000 -0.029 0.000 1.278 33 A HN 0.679 nan 8.150 nan 0.000 0.405 34 P HA 0.396 nan 4.420 nan 0.000 0.275 34 P C -0.306 177.001 177.300 0.011 0.000 1.227 34 P CA -0.085 63.017 63.100 0.004 0.000 0.781 34 P CB 0.724 32.427 31.700 0.005 0.000 0.906 35 L N 1.304 122.538 121.223 0.020 0.000 2.475 35 L HA 0.120 4.460 4.340 -0.000 0.000 0.250 35 L C 2.047 178.934 176.870 0.027 0.000 1.224 35 L CA -0.141 54.718 54.840 0.032 0.000 0.821 35 L CB -0.018 42.074 42.059 0.054 0.000 1.141 35 L HN 0.517 nan 8.230 nan 0.000 0.494 36 S N 0.459 116.178 115.700 0.032 0.000 2.078 36 S HA 0.134 4.604 4.470 -0.000 0.000 0.194 36 S C 0.622 175.234 174.600 0.019 0.000 1.346 36 S CA 0.054 58.267 58.200 0.023 0.000 1.309 36 S CB 0.134 63.347 63.200 0.022 0.000 0.721 36 S HN 0.715 nan 8.310 nan 0.000 0.396 37 K N -0.273 120.135 120.400 0.013 0.000 2.544 37 K HA 0.323 4.643 4.320 -0.000 0.000 0.213 37 K C 1.357 177.957 176.600 -0.000 0.000 1.392 37 K CA 0.249 56.540 56.287 0.007 0.000 0.980 37 K CB -0.249 32.253 32.500 0.003 0.000 1.177 37 K HN 0.405 nan 8.250 nan 0.000 0.570 38 E N 1.585 121.785 120.200 -0.000 0.000 2.072 38 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 38 E C 1.427 178.014 176.600 -0.023 0.000 0.982 38 E CA 1.056 57.448 56.400 -0.013 0.000 0.803 38 E CB -0.106 29.589 29.700 -0.008 0.000 0.755 38 E HN 0.107 nan 8.360 nan 0.000 0.453 39 L N -0.189 121.041 121.223 0.011 0.000 2.640 39 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 39 L C 1.890 178.809 176.870 0.082 0.000 1.123 39 L CA 0.243 55.108 54.840 0.042 0.000 0.900 39 L CB 0.119 42.259 42.059 0.135 0.000 1.146 39 L HN -0.075 nan 8.230 nan 0.000 0.484 40 R N 0.059 120.587 120.500 0.047 0.000 2.073 40 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 40 R C 2.320 178.630 176.300 0.017 0.000 1.120 40 R CA 1.259 57.387 56.100 0.047 0.000 0.967 40 R CB -0.284 30.033 30.300 0.028 0.000 0.862 40 R HN 0.370 nan 8.270 nan 0.000 0.436 41 A N 0.697 123.506 122.820 -0.019 0.000 1.930 41 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 41 A C 2.040 179.568 177.584 -0.095 0.000 1.175 41 A CA 1.206 53.217 52.037 -0.044 0.000 0.627 41 A CB -0.415 18.557 19.000 -0.047 0.000 0.815 41 A HN 0.339 nan 8.150 nan 0.000 0.443 42 Q N -2.060 117.632 119.800 -0.180 0.000 2.084 42 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 42 Q C 1.092 176.776 176.000 -0.528 0.000 0.978 42 Q CA 1.895 57.454 55.803 -0.407 0.000 0.844 42 Q CB -0.109 28.265 28.738 -0.607 0.000 0.898 42 Q HN 0.776 nan 8.270 nan 0.000 0.426 43 Y N -2.165 118.133 120.300 -0.004 0.000 2.445 43 Y HA 0.338 4.888 4.550 -0.000 0.000 0.247 43 Y C 1.256 177.153 175.900 -0.004 0.000 1.129 43 Y CA 0.273 58.370 58.100 -0.005 0.000 1.251 43 Y CB 1.225 39.682 38.460 -0.005 0.000 1.176 43 Y HN 0.238 nan 8.280 nan 0.000 0.522 44 G N 0.627 109.481 108.800 0.090 0.000 2.162 44 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 44 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 44 G C 0.543 175.480 174.900 0.061 0.000 0.976 44 G CA 0.796 45.929 45.100 0.055 0.000 0.655 44 G HN 0.342 nan 8.290 nan 0.000 0.533 45 I N -1.532 119.090 120.570 0.087 0.000 6.654 45 I HA 0.578 4.748 4.170 -0.000 0.000 0.186 45 I C 1.585 177.728 176.117 0.044 0.000 0.989 45 I CA 0.431 61.767 61.300 0.060 0.000 1.796 45 I CB 0.346 38.381 38.000 0.058 0.000 1.389 45 I HN 0.089 nan 8.210 nan 0.000 0.543 46 K N -0.879 119.543 120.400 0.037 0.000 2.813 46 K HA 0.339 4.659 4.320 -0.000 0.000 0.172 46 K C -0.719 175.892 176.600 0.020 0.000 2.133 46 K CA 0.456 56.758 56.287 0.024 0.000 1.411 46 K CB 0.670 33.178 32.500 0.014 0.000 2.404 46 K HN 0.613 nan 8.250 nan 0.000 0.565 47 A N 0.852 123.680 122.820 0.013 0.000 2.593 47 A HA 0.782 5.102 4.320 -0.000 0.000 0.290 47 A C -2.094 175.487 177.584 -0.005 0.000 1.126 47 A CA -0.544 51.495 52.037 0.003 0.000 0.695 47 A CB 1.857 20.854 19.000 -0.006 0.000 1.290 47 A HN 0.095 nan 8.150 nan 0.000 0.414 48 L N 0.846 122.059 121.223 -0.016 0.000 2.482 48 L HA 0.651 4.990 4.340 -0.000 0.000 0.263 48 L C -2.621 174.229 176.870 -0.033 0.000 0.957 48 L CA -1.472 53.349 54.840 -0.031 0.000 0.836 48 L CB 2.584 44.617 42.059 -0.043 0.000 1.324 48 L HN 0.522 nan 8.230 nan 0.000 0.406 49 P HA 0.121 nan 4.420 nan 0.000 0.267 49 P C 0.018 177.297 177.300 -0.036 0.000 1.205 49 P CA 0.156 63.235 63.100 -0.034 0.000 0.765 49 P CB 0.523 32.206 31.700 -0.029 0.000 0.828 50 I N 2.676 123.224 120.570 -0.038 0.000 2.752 50 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 50 I C 1.424 177.519 176.117 -0.037 0.000 1.188 50 I CA 0.444 61.721 61.300 -0.039 0.000 1.427 50 I CB 0.187 38.158 38.000 -0.048 0.000 1.365 50 I HN 0.341 nan 8.210 nan 0.000 0.585 51 R N 4.441 124.921 120.500 -0.034 0.000 2.758 51 R HA 0.335 4.675 4.340 -0.000 0.000 0.265 51 R C 0.652 176.915 176.300 -0.061 0.000 1.016 51 R CA -0.429 55.651 56.100 -0.033 0.000 1.040 51 R CB 0.979 31.278 30.300 -0.002 0.000 1.152 51 R HN 0.442 nan 8.270 nan 0.000 0.503 52 R N 0.464 120.917 120.500 -0.080 0.000 2.299 52 R HA 0.051 4.391 4.340 -0.000 0.000 0.197 52 R C -0.352 175.866 176.300 -0.137 0.000 0.971 52 R CA 0.872 56.910 56.100 -0.102 0.000 1.030 52 R CB 0.435 30.676 30.300 -0.097 0.000 0.932 52 R HN 0.600 nan 8.270 nan 0.000 0.477 53 D N -0.117 120.167 120.400 -0.194 0.000 2.398 53 D HA 0.030 4.670 4.640 -0.000 0.000 0.210 53 D C -0.429 175.760 176.300 -0.185 0.000 1.094 53 D CA 0.048 53.856 54.000 -0.319 0.000 0.839 53 D CB 0.438 40.706 40.800 -0.888 0.000 0.963 53 D HN 0.051 nan 8.370 nan 0.000 0.506 54 D N 1.854 122.206 120.400 -0.081 0.000 2.399 54 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 54 D C 0.402 176.684 176.300 -0.031 0.000 1.133 54 D CA 0.611 54.596 54.000 -0.024 0.000 0.890 54 D CB 1.145 41.938 40.800 -0.013 0.000 1.201 54 D HN 0.020 nan 8.370 nan 0.000 0.432 55 E N 0.372 120.566 120.200 -0.009 0.000 2.171 55 E HA 0.550 4.900 4.350 -0.000 0.000 0.271 55 E C -0.902 175.696 176.600 -0.003 0.000 0.916 55 E CA -0.846 55.549 56.400 -0.009 0.000 0.774 55 E CB 2.104 31.803 29.700 -0.001 0.000 1.128 55 E HN 0.051 nan 8.360 nan 0.000 0.403 56 V N 3.700 123.610 119.914 -0.007 0.000 2.888 56 V HA 0.344 4.464 4.120 -0.000 0.000 0.309 56 V C -0.974 175.119 176.094 -0.002 0.000 1.114 56 V CA -1.059 61.238 62.300 -0.005 0.000 0.940 56 V CB 1.988 33.803 31.823 -0.012 0.000 1.021 56 V HN 0.476 nan 8.190 nan 0.000 0.426 57 L N 3.618 124.843 121.223 0.003 0.000 2.342 57 L HA 0.896 5.236 4.340 -0.000 0.000 0.271 57 L C -0.531 176.344 176.870 0.008 0.000 1.008 57 L CA -0.852 53.992 54.840 0.005 0.000 0.818 57 L CB 1.494 43.557 42.059 0.007 0.000 1.296 57 L HN 0.370 nan 8.230 nan 0.000 0.427 58 V N 3.213 123.133 119.914 0.010 0.000 2.509 58 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 58 V C 1.078 177.180 176.094 0.014 0.000 1.047 58 V CA -0.307 62.001 62.300 0.015 0.000 0.952 58 V CB 1.482 33.315 31.823 0.017 0.000 0.988 58 V HN 0.776 nan 8.190 nan 0.000 0.469 59 V N 3.223 123.147 119.914 0.016 0.000 3.219 59 V HA 0.289 4.409 4.120 -0.000 0.000 0.240 59 V C 0.672 176.774 176.094 0.014 0.000 1.222 59 V CA 0.448 62.757 62.300 0.014 0.000 1.181 59 V CB 0.269 32.100 31.823 0.013 0.000 0.941 59 V HN 0.741 nan 8.190 nan 0.000 0.471 60 R N 0.168 120.679 120.500 0.018 0.000 2.803 60 R HA 0.736 5.076 4.340 -0.000 0.000 0.276 60 R C 0.141 176.453 176.300 0.020 0.000 0.978 60 R CA 0.481 56.590 56.100 0.016 0.000 0.939 60 R CB 1.654 31.963 30.300 0.015 0.000 1.179 60 R HN 0.417 nan 8.270 nan 0.000 0.472 61 G N -0.028 108.782 108.800 0.016 0.000 2.306 61 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.262 61 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.262 61 G C -0.208 174.701 174.900 0.014 0.000 1.263 61 G CA -0.051 45.060 45.100 0.018 0.000 1.088 61 G HN 0.522 nan 8.290 nan 0.000 0.489 62 S N -1.030 114.679 115.700 0.015 0.000 2.554 62 S HA 0.401 4.871 4.470 -0.000 0.000 0.226 62 S C 0.449 175.056 174.600 0.013 0.000 0.980 62 S CA 0.388 58.595 58.200 0.012 0.000 0.939 62 S CB 0.375 63.582 63.200 0.012 0.000 0.832 62 S HN 0.535 nan 8.310 nan 0.000 0.486 63 K N 2.222 122.631 120.400 0.015 0.000 3.271 63 K HA 0.215 4.535 4.320 -0.000 0.000 0.192 63 K C 0.158 176.767 176.600 0.014 0.000 1.108 63 K CA -0.117 56.179 56.287 0.015 0.000 0.902 63 K CB 0.876 33.387 32.500 0.017 0.000 0.889 63 K HN 0.296 nan 8.250 nan 0.000 0.520 64 K N -0.093 120.314 120.400 0.012 0.000 2.437 64 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 64 K C 0.051 176.657 176.600 0.011 0.000 1.024 64 K CA -0.199 56.096 56.287 0.012 0.000 1.148 64 K CB 0.396 32.903 32.500 0.011 0.000 0.860 64 K HN 0.207 nan 8.250 nan 0.000 0.515 65 G N 1.905 110.711 108.800 0.010 0.000 2.919 65 G HA2 0.294 4.254 3.960 -0.000 0.000 0.303 65 G HA3 0.294 4.254 3.960 -0.000 0.000 0.303 65 G C -1.504 173.400 174.900 0.008 0.000 1.611 65 G CA -0.680 44.425 45.100 0.008 0.000 0.876 65 G HN 0.285 nan 8.290 nan 0.000 0.481 66 Q N 0.448 120.253 119.800 0.008 0.000 2.353 66 Q HA 0.578 4.918 4.340 -0.000 0.000 0.275 66 Q C -1.253 174.750 176.000 0.005 0.000 1.029 66 Q CA -1.023 54.783 55.803 0.006 0.000 0.848 66 Q CB 2.298 31.041 28.738 0.007 0.000 1.390 66 Q HN 0.332 nan 8.270 nan 0.000 0.401 67 E N 0.346 120.548 120.200 0.004 0.000 2.239 67 E HA 0.844 5.194 4.350 -0.000 0.000 0.261 67 E C -0.340 176.260 176.600 -0.001 0.000 1.016 67 E CA -0.946 55.455 56.400 0.002 0.000 0.882 67 E CB 1.737 31.439 29.700 0.003 0.000 1.190 67 E HN 0.853 nan 8.360 nan 0.000 0.415 68 G N 0.719 109.516 108.800 -0.005 0.000 2.352 68 G HA2 0.037 3.997 3.960 -0.000 0.000 0.303 68 G HA3 0.037 3.997 3.960 -0.000 0.000 0.303 68 G C -1.317 173.572 174.900 -0.017 0.000 1.593 68 G CA -1.052 44.043 45.100 -0.010 0.000 0.963 68 G HN 0.267 nan 8.290 nan 0.000 0.685 69 K N -0.077 120.307 120.400 -0.025 0.000 2.380 69 K HA 0.287 4.607 4.320 -0.000 0.000 0.267 69 K C 0.316 176.890 176.600 -0.044 0.000 0.990 69 K CA 0.070 56.332 56.287 -0.041 0.000 0.946 69 K CB 1.010 33.479 32.500 -0.053 0.000 0.937 69 K HN 0.361 nan 8.250 nan 0.000 0.491 70 I N 2.598 123.133 120.570 -0.058 0.000 2.337 70 I HA -0.087 4.083 4.170 -0.000 0.000 0.291 70 I C 1.453 177.524 176.117 -0.077 0.000 1.046 70 I CA 0.048 61.309 61.300 -0.066 0.000 1.324 70 I CB 1.299 39.254 38.000 -0.074 0.000 1.409 70 I HN 0.771 nan 8.210 nan 0.000 0.494 71 S N 3.291 118.950 115.700 -0.069 0.000 2.377 71 S HA -0.002 4.468 4.470 -0.000 0.000 0.223 71 S C 0.802 175.342 174.600 -0.101 0.000 1.030 71 S CA 0.118 58.278 58.200 -0.066 0.000 0.970 71 S CB 0.173 63.350 63.200 -0.038 0.000 0.830 71 S HN 0.606 nan 8.310 nan 0.000 0.473 72 S N -1.062 114.545 115.700 -0.156 0.000 2.565 72 S HA 0.643 5.112 4.470 -0.000 0.000 0.269 72 S C -1.847 172.504 174.600 -0.414 0.000 1.153 72 S CA -0.286 57.737 58.200 -0.294 0.000 0.835 72 S CB 1.848 64.848 63.200 -0.334 0.000 1.122 72 S HN 0.773 nan 8.310 nan 0.000 0.462 73 V N 3.736 123.317 119.914 -0.555 0.000 2.969 73 V HA 0.718 4.838 4.120 -0.000 0.000 0.304 73 V C -2.399 173.350 176.094 -0.576 0.000 1.192 73 V CA -0.492 61.506 62.300 -0.504 0.000 0.962 73 V CB 1.922 33.622 31.823 -0.206 0.000 1.045 73 V HN 0.948 nan 8.190 nan 0.000 0.428 74 Y N 5.319 125.626 120.300 0.012 0.000 2.393 74 Y HA 0.544 5.094 4.550 -0.000 0.000 0.341 74 Y C 1.337 177.247 175.900 0.017 0.000 0.988 74 Y CA -0.514 57.589 58.100 0.005 0.000 1.078 74 Y CB 1.909 40.362 38.460 -0.010 0.000 1.203 74 Y HN 0.771 nan 8.280 nan 0.000 0.453 75 R N 0.685 121.273 120.500 0.147 0.000 2.073 75 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 75 R C 0.728 177.076 176.300 0.080 0.000 1.120 75 R CA 1.355 57.517 56.100 0.104 0.000 0.967 75 R CB -0.400 29.945 30.300 0.075 0.000 0.862 75 R HN 0.607 nan 8.270 nan 0.000 0.436 76 L N 1.364 122.615 121.223 0.047 0.000 2.056 76 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 76 L C 2.473 179.208 176.870 -0.225 0.000 1.078 76 L CA 1.828 56.635 54.840 -0.055 0.000 0.749 76 L CB -0.374 41.663 42.059 -0.037 0.000 0.901 76 L HN 0.210 nan 8.230 nan 0.000 0.433 77 K N -0.618 119.702 120.400 -0.133 0.000 2.367 77 K HA -0.002 4.318 4.320 -0.000 0.000 0.194 77 K C -0.039 176.462 176.600 -0.165 0.000 1.027 77 K CA -0.017 56.133 56.287 -0.228 0.000 1.075 77 K CB 0.306 32.756 32.500 -0.083 0.000 0.845 77 K HN 0.181 nan 8.250 nan 0.000 0.529 78 F N -1.008 118.989 119.950 0.078 0.000 2.907 78 F HA -0.280 4.247 4.527 -0.000 0.000 0.244 78 F C -0.842 174.954 175.800 -0.007 0.000 1.007 78 F CA 0.163 58.176 58.000 0.021 0.000 0.872 78 F CB -2.674 36.319 39.000 -0.011 0.000 0.767 78 F HN -0.077 nan 8.300 nan 0.000 0.837 79 A N -0.094 122.882 122.820 0.260 0.000 2.455 79 A HA 0.833 5.153 4.320 -0.000 0.000 0.300 79 A C -0.842 176.819 177.584 0.129 0.000 1.040 79 A CA -0.548 51.611 52.037 0.204 0.000 0.697 79 A CB 1.906 21.050 19.000 0.239 0.000 1.265 79 A HN 0.762 nan 8.150 nan 0.000 0.407 80 V N 2.586 122.536 119.914 0.060 0.000 2.370 80 V HA 0.403 4.523 4.120 -0.000 0.000 0.283 80 V C 0.189 176.292 176.094 0.014 0.000 1.023 80 V CA -0.388 61.907 62.300 -0.008 0.000 0.857 80 V CB 1.371 33.180 31.823 -0.025 0.000 0.985 80 V HN 0.941 nan 8.190 nan 0.000 0.443 81 Q N 3.391 123.180 119.800 -0.019 0.000 2.257 81 Q HA 0.622 4.962 4.340 -0.000 0.000 0.255 81 Q C -1.375 174.613 176.000 -0.019 0.000 0.920 81 Q CA -0.359 55.449 55.803 0.007 0.000 0.927 81 Q CB 1.881 30.631 28.738 0.020 0.000 1.229 81 Q HN 0.609 nan 8.270 nan 0.000 0.433 82 V N 3.441 123.353 119.914 -0.003 0.000 2.555 82 V HA 0.214 4.334 4.120 -0.000 0.000 0.302 82 V C -0.849 175.241 176.094 -0.006 0.000 1.038 82 V CA -0.754 61.540 62.300 -0.010 0.000 0.887 82 V CB 1.943 33.764 31.823 -0.003 0.000 0.991 82 V HN 0.824 nan 8.190 nan 0.000 0.434 83 D N 4.441 124.833 120.400 -0.013 0.000 2.373 83 D HA 0.642 5.282 4.640 -0.000 0.000 0.227 83 D C -0.555 175.741 176.300 -0.007 0.000 1.091 83 D CA -0.269 53.724 54.000 -0.011 0.000 0.840 83 D CB 0.331 41.119 40.800 -0.020 0.000 1.060 83 D HN 0.701 nan 8.370 nan 0.000 0.502 84 K N 0.888 121.287 120.400 -0.002 0.000 2.712 84 K HA 0.284 4.604 4.320 -0.000 0.000 0.274 84 K C -0.732 175.870 176.600 0.003 0.000 1.025 84 K CA -1.114 55.174 56.287 0.002 0.000 0.904 84 K CB 0.268 32.769 32.500 0.003 0.000 1.392 84 K HN 0.191 nan 8.250 nan 0.000 0.392 85 V N -0.433 119.484 119.914 0.005 0.000 3.285 85 V HA -0.174 3.946 4.120 -0.000 0.000 0.275 85 V C 0.682 176.783 176.094 0.011 0.000 1.447 85 V CA 1.229 63.534 62.300 0.008 0.000 1.450 85 V CB -1.842 29.986 31.823 0.008 0.000 0.790 85 V HN 1.238 nan 8.190 nan 0.000 0.386 86 T N 2.587 117.149 114.554 0.014 0.000 0.541 86 T HA -0.153 4.197 4.350 -0.000 0.000 0.774 86 T C -0.035 174.672 174.700 0.012 0.000 0.992 86 T CA 1.644 63.752 62.100 0.014 0.000 4.077 86 T CB -0.261 68.614 68.868 0.012 0.000 2.303 86 T HN 2.530 nan 8.240 nan 0.000 0.398 87 K N 1.267 121.673 120.400 0.010 0.000 2.301 87 K HA 0.269 4.589 4.320 -0.000 0.000 0.365 87 K C -0.962 175.642 176.600 0.008 0.000 1.459 87 K CA -0.181 56.112 56.287 0.009 0.000 1.166 87 K CB 0.481 32.986 32.500 0.009 0.000 1.406 87 K HN 0.723 nan 8.250 nan 0.000 0.475 88 E N 2.756 122.960 120.200 0.006 0.000 2.318 88 E HA 0.433 4.783 4.350 -0.000 0.000 0.265 88 E C -0.756 175.847 176.600 0.005 0.000 1.069 88 E CA -0.442 55.962 56.400 0.006 0.000 0.893 88 E CB 1.212 30.915 29.700 0.005 0.000 1.076 88 E HN 0.338 nan 8.360 nan 0.000 0.414 89 K N 0.204 120.606 120.400 0.004 0.000 2.185 89 K HA 0.234 4.554 4.320 -0.000 0.000 0.240 89 K C 0.844 177.446 176.600 0.003 0.000 0.983 89 K CA -0.112 56.177 56.287 0.003 0.000 0.873 89 K CB 1.716 34.218 32.500 0.003 0.000 1.118 89 K HN 0.398 nan 8.250 nan 0.000 0.441 90 V N -0.625 119.290 119.914 0.002 0.000 3.041 90 V HA -0.069 4.051 4.120 -0.000 0.000 0.260 90 V C 0.975 177.070 176.094 0.002 0.000 1.105 90 V CA 1.493 63.794 62.300 0.002 0.000 1.125 90 V CB -0.672 31.152 31.823 0.002 0.000 0.730 90 V HN 0.795 nan 8.190 nan 0.000 0.479 91 N N 1.040 119.742 118.700 0.002 0.000 2.336 91 N HA 0.252 4.992 4.740 -0.000 0.000 0.189 91 N C 1.374 176.886 175.510 0.002 0.000 1.113 91 N CA 0.934 53.985 53.050 0.002 0.000 0.858 91 N CB 0.664 39.152 38.487 0.001 0.000 0.970 91 N HN 0.905 nan 8.380 nan 0.000 0.471 92 G N -1.123 107.679 108.800 0.003 0.000 2.154 92 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.186 92 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.186 92 G C 0.017 174.919 174.900 0.004 0.000 1.000 92 G CA -0.123 44.979 45.100 0.003 0.000 0.664 92 G HN 0.699 nan 8.290 nan 0.000 0.513 93 A N 0.211 123.033 122.820 0.004 0.000 2.451 93 A HA 0.761 5.081 4.320 -0.000 0.000 0.266 93 A C 0.570 178.157 177.584 0.005 0.000 1.119 93 A CA 1.082 53.121 52.037 0.004 0.000 0.786 93 A CB 0.700 19.701 19.000 0.003 0.000 1.061 93 A HN 1.468 nan 8.150 nan 0.000 0.503 94 S N 0.998 116.702 115.700 0.007 0.000 2.569 94 S HA 0.730 5.200 4.470 -0.000 0.000 0.280 94 S C -0.557 174.050 174.600 0.012 0.000 1.111 94 S CA 0.060 58.266 58.200 0.009 0.000 0.887 94 S CB 1.529 64.735 63.200 0.009 0.000 1.095 94 S HN 1.839 nan 8.310 nan 0.000 0.476 95 V N 1.884 121.806 119.914 0.015 0.000 3.074 95 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 95 V C -2.527 173.583 176.094 0.026 0.000 1.117 95 V CA -1.867 60.444 62.300 0.017 0.000 1.014 95 V CB 1.001 32.833 31.823 0.014 0.000 1.057 95 V HN 0.687 nan 8.190 nan 0.000 0.438 96 P HA 0.440 nan 4.420 nan 0.000 0.210 96 P C -0.064 177.264 177.300 0.047 0.000 1.173 96 P CA 0.318 63.450 63.100 0.052 0.000 0.898 96 P CB -0.015 31.729 31.700 0.073 0.000 0.758 97 I N -0.354 120.243 120.570 0.045 0.000 8.311 97 I HA -0.189 3.981 4.170 -0.000 0.000 0.126 97 I C -0.537 175.616 176.117 0.059 0.000 1.853 97 I CA 0.122 61.448 61.300 0.044 0.000 2.041 97 I CB -1.179 36.841 38.000 0.032 0.000 3.804 97 I HN 0.229 nan 8.210 nan 0.000 0.170 98 N N 6.428 125.170 118.700 0.070 0.000 2.328 98 N HA 0.926 5.666 4.740 -0.000 0.000 0.299 98 N C -0.850 174.713 175.510 0.087 0.000 1.179 98 N CA -0.720 52.386 53.050 0.093 0.000 0.793 98 N CB 2.697 41.259 38.487 0.125 0.000 1.366 98 N HN 0.339 nan 8.380 nan 0.000 0.493 99 L N -0.356 120.926 121.223 0.099 0.000 2.510 99 L HA 0.398 4.738 4.340 -0.000 0.000 0.252 99 L C -0.793 176.162 176.870 0.142 0.000 1.091 99 L CA -0.782 54.120 54.840 0.103 0.000 0.888 99 L CB 2.429 44.528 42.059 0.067 0.000 1.507 99 L HN 0.455 nan 8.230 nan 0.000 0.407 100 H N 0.608 119.706 119.070 0.046 0.000 2.495 100 H HA 0.320 4.876 4.556 -0.000 0.000 0.348 100 H C -2.328 173.001 175.328 0.001 0.000 1.113 100 H CA -1.849 54.220 56.048 0.035 0.000 1.195 100 H CB 2.885 32.656 29.762 0.014 0.000 1.521 100 H HN 0.204 nan 8.280 nan 0.000 0.509 101 P HA -0.050 nan 4.420 nan 0.000 0.220 101 P C 0.741 177.992 177.300 -0.080 0.000 1.148 101 P CA 1.016 63.989 63.100 -0.212 0.000 0.803 101 P CB 0.415 31.946 31.700 -0.281 0.000 0.782 102 S N -1.156 114.570 115.700 0.044 0.000 2.605 102 S HA 0.144 4.614 4.470 -0.000 0.000 0.217 102 S C 1.042 175.715 174.600 0.121 0.000 0.958 102 S CA 0.196 58.462 58.200 0.110 0.000 0.919 102 S CB -0.268 63.031 63.200 0.164 0.000 0.780 102 S HN 0.238 nan 8.310 nan 0.000 0.507 103 K N 1.056 121.536 120.400 0.132 0.000 2.414 103 K HA 0.352 4.672 4.320 -0.000 0.000 0.204 103 K C -0.359 176.269 176.600 0.047 0.000 1.026 103 K CA 0.124 56.459 56.287 0.080 0.000 1.108 103 K CB 0.427 32.983 32.500 0.094 0.000 0.855 103 K HN 0.255 nan 8.250 nan 0.000 0.517 104 L N 0.035 121.278 121.223 0.032 0.000 2.283 104 L HA 0.605 4.945 4.340 -0.000 0.000 0.259 104 L C -0.647 176.229 176.870 0.010 0.000 1.027 104 L CA -1.410 53.439 54.840 0.016 0.000 0.828 104 L CB 2.150 44.211 42.059 0.003 0.000 1.380 104 L HN -0.332 nan 8.230 nan 0.000 0.425 105 V N 1.764 121.682 119.914 0.007 0.000 2.686 105 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 105 V C -0.398 175.700 176.094 0.006 0.000 1.065 105 V CA -0.557 61.747 62.300 0.007 0.000 0.894 105 V CB 2.360 34.188 31.823 0.010 0.000 1.004 105 V HN 0.595 nan 8.190 nan 0.000 0.424 106 I N 1.643 122.217 120.570 0.007 0.000 2.365 106 I HA 0.569 4.739 4.170 -0.000 0.000 0.291 106 I C 0.933 177.061 176.117 0.018 0.000 1.004 106 I CA -0.058 61.247 61.300 0.008 0.000 1.311 106 I CB 1.744 39.746 38.000 0.005 0.000 1.401 106 I HN 0.756 nan 8.210 nan 0.000 0.491 107 T N 3.005 117.570 114.554 0.019 0.000 3.053 107 T HA 0.273 4.623 4.350 -0.000 0.000 0.236 107 T C 0.609 175.329 174.700 0.033 0.000 0.996 107 T CA 0.269 62.383 62.100 0.023 0.000 1.185 107 T CB -0.064 68.814 68.868 0.017 0.000 0.892 107 T HN 0.558 nan 8.240 nan 0.000 0.432 108 K N 0.615 121.035 120.400 0.034 0.000 2.259 108 K HA 0.752 5.071 4.320 -0.000 0.000 0.252 108 K C -1.068 175.565 176.600 0.054 0.000 0.936 108 K CA -0.494 55.822 56.287 0.047 0.000 0.810 108 K CB 2.339 34.865 32.500 0.043 0.000 1.143 108 K HN 0.203 nan 8.250 nan 0.000 0.427 109 L N 1.495 122.762 121.223 0.074 0.000 2.304 109 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 109 L C 0.504 177.444 176.870 0.117 0.000 1.010 109 L CA -0.743 54.142 54.840 0.075 0.000 0.813 109 L CB 1.485 43.575 42.059 0.052 0.000 1.315 109 L HN 0.771 nan 8.230 nan 0.000 0.445 110 H N 1.572 120.631 119.070 -0.019 0.000 2.865 110 H HA 0.209 4.765 4.556 -0.000 0.000 0.247 110 H C -0.681 174.625 175.328 -0.037 0.000 1.181 110 H CA -0.595 55.442 56.048 -0.018 0.000 0.975 110 H CB 0.646 30.396 29.762 -0.019 0.000 1.899 110 H HN 0.396 nan 8.280 nan 0.000 0.651 111 L N 0.412 121.602 121.223 -0.055 0.000 2.499 111 L HA 0.266 4.606 4.340 -0.000 0.000 0.281 111 L C -0.055 176.731 176.870 -0.140 0.000 1.234 111 L CA 0.220 54.990 54.840 -0.117 0.000 0.839 111 L CB 0.412 42.339 42.059 -0.220 0.000 1.104 111 L HN -0.030 nan 8.230 nan 0.000 0.500 112 D N 0.787 121.119 120.400 -0.113 0.000 2.494 112 D HA 0.182 4.822 4.640 -0.000 0.000 0.259 112 D C 0.567 176.823 176.300 -0.074 0.000 1.109 112 D CA -0.590 53.354 54.000 -0.093 0.000 1.040 112 D CB 1.333 42.099 40.800 -0.058 0.000 1.175 112 D HN 0.748 nan 8.370 nan 0.000 0.584 113 K N -0.233 120.135 120.400 -0.053 0.000 2.026 113 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 113 K C 0.181 176.764 176.600 -0.029 0.000 1.048 113 K CA 1.505 57.771 56.287 -0.035 0.000 0.929 113 K CB 0.219 32.703 32.500 -0.026 0.000 0.713 113 K HN 0.262 nan 8.250 nan 0.000 0.439 114 D N -1.030 119.352 120.400 -0.030 0.000 2.563 114 D HA 0.027 4.667 4.640 -0.000 0.000 0.237 114 D C 1.095 177.376 176.300 -0.032 0.000 1.282 114 D CA -0.079 53.906 54.000 -0.025 0.000 0.816 114 D CB 0.535 41.326 40.800 -0.016 0.000 1.066 114 D HN 0.223 nan 8.370 nan 0.000 0.501 115 R N 2.026 122.499 120.500 -0.044 0.000 2.066 115 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 115 R C 1.951 178.211 176.300 -0.068 0.000 1.131 115 R CA 1.494 57.563 56.100 -0.052 0.000 0.955 115 R CB 0.161 30.425 30.300 -0.060 0.000 0.851 115 R HN 0.037 nan 8.270 nan 0.000 0.432 116 K N -0.701 119.644 120.400 -0.093 0.000 2.366 116 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 116 K C 1.816 178.383 176.600 -0.055 0.000 1.044 116 K CA 0.892 57.111 56.287 -0.113 0.000 0.973 116 K CB 0.108 32.492 32.500 -0.194 0.000 0.767 116 K HN 0.146 nan 8.250 nan 0.000 0.475 117 A N 1.622 124.421 122.820 -0.035 0.000 1.873 117 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 117 A C 2.049 179.625 177.584 -0.013 0.000 1.186 117 A CA 1.000 53.029 52.037 -0.015 0.000 0.616 117 A CB -0.453 18.541 19.000 -0.010 0.000 0.823 117 A HN 0.211 nan 8.150 nan 0.000 0.442 118 L N -0.204 121.008 121.223 -0.018 0.000 2.056 118 L HA -0.078 4.261 4.340 -0.000 0.000 0.207 118 L C 2.371 179.233 176.870 -0.014 0.000 1.078 118 L CA 1.418 56.250 54.840 -0.013 0.000 0.749 118 L CB -0.523 41.528 42.059 -0.014 0.000 0.901 118 L HN 0.385 nan 8.230 nan 0.000 0.433 119 I N -1.280 119.277 120.570 -0.022 0.000 2.252 119 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 119 I C 2.584 178.693 176.117 -0.012 0.000 1.102 119 I CA 1.234 62.520 61.300 -0.022 0.000 1.385 119 I CB -0.294 37.683 38.000 -0.039 0.000 1.064 119 I HN 0.379 nan 8.210 nan 0.000 0.414 120 Q N 0.943 120.738 119.800 -0.008 0.000 2.123 120 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 120 Q C 0.759 176.764 176.000 0.009 0.000 0.966 120 Q CA 0.819 56.627 55.803 0.009 0.000 0.845 120 Q CB 0.311 29.063 28.738 0.023 0.000 0.907 120 Q HN 0.228 nan 8.270 nan 0.000 0.439 121 R N 1.505 122.007 120.500 0.004 0.000 2.429 121 R HA 0.037 4.377 4.340 -0.000 0.000 0.302 121 R C 0.304 176.606 176.300 0.003 0.000 1.268 121 R CA 0.152 56.255 56.100 0.005 0.000 1.090 121 R CB 0.636 30.938 30.300 0.003 0.000 1.102 121 R HN 0.251 nan 8.270 nan 0.000 0.522 122 K N 0.120 120.522 120.400 0.004 0.000 5.642 122 K HA -0.267 4.052 4.320 -0.000 0.000 0.459 122 K C 0.861 177.463 176.600 0.002 0.000 0.362 122 K CA 2.021 58.310 56.287 0.003 0.000 1.950 122 K CB -1.414 31.088 32.500 0.003 0.000 0.644 122 K HN 0.845 nan 8.250 nan 0.000 0.651 123 G N -1.098 107.702 108.800 0.000 0.000 2.826 123 G HA2 0.258 4.218 3.960 -0.000 0.000 0.233 123 G HA3 0.258 4.218 3.960 -0.000 0.000 0.233 123 G C 0.783 175.683 174.900 -0.001 0.000 1.296 123 G CA 1.059 46.158 45.100 -0.001 0.000 1.001 123 G HN 1.617 nan 8.290 nan 0.000 0.576 124 G N -0.672 108.128 108.800 -0.000 0.000 2.756 124 G HA2 0.431 4.390 3.960 -0.000 0.000 0.678 124 G HA3 0.431 4.390 3.960 -0.000 0.000 0.678 124 G C 0.235 175.136 174.900 0.001 0.000 1.349 124 G CA 1.168 46.268 45.100 0.001 0.000 0.847 124 G HN 2.549 nan 8.290 nan 0.000 0.548 125 K N -1.871 118.531 120.400 0.002 0.000 3.239 125 K HA -0.112 4.208 4.320 -0.000 0.000 0.270 125 K C -0.533 176.069 176.600 0.003 0.000 1.083 125 K CA 1.408 57.697 56.287 0.003 0.000 0.782 125 K CB -1.718 30.784 32.500 0.003 0.000 1.290 125 K HN 1.350 nan 8.250 nan 0.000 0.474 126 L N 1.333 122.558 121.223 0.003 0.000 2.534 126 L HA 0.349 4.689 4.340 -0.000 0.000 0.259 126 L C -0.326 176.546 176.870 0.004 0.000 1.108 126 L CA -0.605 54.237 54.840 0.003 0.000 0.905 126 L CB 1.337 43.397 42.059 0.002 0.000 1.138 126 L HN 0.204 nan 8.230 nan 0.000 0.475 127 E N 0.000 120.203 120.200 0.006 0.000 2.725 127 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 127 E CA 0.000 56.404 56.400 0.007 0.000 0.976 127 E CB 0.000 29.706 29.700 0.009 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440