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 1zwy_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXPPIIKRR VXRKIIIASQ NPAKVNAVRS AFSTVFPDQE WEFIGVSVPS DATA SEQUENCE EVADQPXSDE ETKQGALNRV RNAKQRHPGA EYYVGLEAGI EENKTFAWXI DATA SEQUENCE VESDQQRGES RSACLXLPPL VLERLXXXXE LGDVXDEVFG TENIKQKGGA DATA SEQUENCE IGLLTRHHLT RSTVYHQALI LALIPFINPE HYPS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.512 175.510 0.003 0.000 1.280 -1 N CA 0.000 53.052 53.050 0.003 0.000 0.885 -1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 P HA 0.100 nan 4.420 nan 0.000 0.266 3 P C 1.206 178.505 177.300 -0.001 0.000 1.195 3 P CA -0.388 62.712 63.100 -0.000 0.000 0.768 3 P CB 0.634 32.333 31.700 -0.001 0.000 0.838 4 I N 2.934 123.503 120.570 -0.001 0.000 2.185 4 I HA -0.267 3.916 4.170 0.022 0.000 0.246 4 I C 2.077 178.190 176.117 -0.006 0.000 1.088 4 I CA 1.352 62.650 61.300 -0.003 0.000 1.347 4 I CB -1.217 36.782 38.000 -0.002 0.000 1.041 4 I HN 0.478 nan 8.210 nan 0.000 0.415 5 I N -2.201 118.365 120.570 -0.006 0.000 2.756 5 I HA -0.192 3.991 4.170 0.022 0.000 0.262 5 I C 1.921 178.033 176.117 -0.009 0.000 1.225 5 I CA 1.413 62.708 61.300 -0.008 0.000 1.472 5 I CB -0.567 37.429 38.000 -0.007 0.000 1.094 5 I HN 0.106 nan 8.210 nan 0.000 0.454 6 K N 1.037 121.432 120.400 -0.007 0.000 2.379 6 K HA 0.212 4.545 4.320 0.022 0.000 0.194 6 K C 0.520 177.114 176.600 -0.009 0.000 1.031 6 K CA -0.090 56.193 56.287 -0.008 0.000 1.037 6 K CB 0.244 32.741 32.500 -0.005 0.000 0.824 6 K HN 0.380 nan 8.250 nan 0.000 0.516 7 R N 1.261 121.755 120.500 -0.009 0.000 2.577 7 R HA 0.160 4.513 4.340 0.022 0.000 0.269 7 R C 0.135 176.424 176.300 -0.019 0.000 1.084 7 R CA -0.823 55.270 56.100 -0.011 0.000 1.163 7 R CB 0.352 30.648 30.300 -0.007 0.000 1.100 7 R HN -0.128 nan 8.270 nan 0.000 0.547 8 R N 1.165 121.652 120.500 -0.022 0.000 2.504 8 R HA -0.028 4.325 4.340 0.022 0.000 0.291 8 R C -0.376 175.896 176.300 -0.046 0.000 0.974 8 R CA 0.297 56.376 56.100 -0.035 0.000 1.077 8 R CB -0.011 30.266 30.300 -0.038 0.000 0.926 8 R HN 0.391 nan 8.270 nan 0.000 0.407 12 K N 0.953 121.356 120.400 0.004 0.000 2.118 12 K HA 0.643 4.976 4.320 0.022 0.000 0.254 12 K C -0.272 176.163 176.600 -0.274 0.000 0.961 12 K CA -0.589 55.621 56.287 -0.128 0.000 0.876 12 K CB 1.395 33.805 32.500 -0.150 0.000 1.077 12 K HN 0.329 nan 8.250 nan 0.000 0.440 13 I N 2.920 123.191 120.570 -0.498 0.000 2.436 13 I HA 0.288 4.471 4.170 0.022 0.000 0.289 13 I C -0.706 175.137 176.117 -0.457 0.000 1.010 13 I CA -0.825 60.086 61.300 -0.647 0.000 1.098 13 I CB 1.458 38.797 38.000 -1.101 0.000 1.266 13 I HN 0.339 nan 8.210 nan 0.000 0.434 14 I N 7.022 127.288 120.570 -0.506 0.000 2.321 14 I HA 0.351 4.534 4.170 0.022 0.000 0.291 14 I C -0.122 175.895 176.117 -0.165 0.000 0.998 14 I CA -0.439 60.651 61.300 -0.351 0.000 1.227 14 I CB 1.441 39.144 38.000 -0.494 0.000 1.368 14 I HN 0.370 nan 8.210 nan 0.000 0.466 15 I N 5.272 125.809 120.570 -0.056 0.000 2.336 15 I HA 0.288 4.471 4.170 0.022 0.000 0.292 15 I C 0.885 177.029 176.117 0.044 0.000 0.991 15 I CA -0.148 61.167 61.300 0.024 0.000 1.227 15 I CB 1.673 39.704 38.000 0.051 0.000 1.366 15 I HN 0.629 nan 8.210 nan 0.000 0.466 16 A N 4.779 127.649 122.820 0.083 0.000 3.051 16 A HA 0.550 4.883 4.320 0.022 0.000 0.257 16 A C 0.332 177.958 177.584 0.070 0.000 1.785 16 A CA 0.288 52.379 52.037 0.091 0.000 1.420 16 A CB -0.508 18.561 19.000 0.117 0.000 1.063 16 A HN 0.609 nan 8.150 nan 0.000 0.630 17 S N -0.565 115.166 115.700 0.051 0.000 2.580 17 S HA 0.295 4.778 4.470 0.022 0.000 0.281 17 S C -0.202 174.418 174.600 0.032 0.000 1.129 17 S CA -0.484 57.745 58.200 0.048 0.000 0.862 17 S CB 0.946 64.182 63.200 0.060 0.000 1.090 17 S HN 0.411 nan 8.310 nan 0.000 0.451 18 Q N 1.542 121.359 119.800 0.029 0.000 2.356 18 Q HA 0.163 4.516 4.340 0.022 0.000 0.205 18 Q C 0.145 176.161 176.000 0.026 0.000 0.901 18 Q CA -0.032 55.783 55.803 0.021 0.000 0.938 18 Q CB -0.072 28.676 28.738 0.017 0.000 1.081 18 Q HN 0.600 nan 8.270 nan 0.000 0.517 19 N N 2.690 121.411 118.700 0.035 0.000 2.438 19 N HA 0.002 4.755 4.740 0.022 0.000 0.267 19 N C -1.898 173.632 175.510 0.034 0.000 1.222 19 N CA -1.335 51.737 53.050 0.037 0.000 0.930 19 N CB 1.368 39.885 38.487 0.050 0.000 1.083 19 N HN -0.125 nan 8.380 nan 0.000 0.476 20 P HA -0.109 nan 4.420 nan 0.000 0.218 20 P C 0.776 178.087 177.300 0.019 0.000 1.148 20 P CA 1.269 64.380 63.100 0.018 0.000 0.822 20 P CB 0.120 31.825 31.700 0.010 0.000 0.784 21 A N 0.022 122.856 122.820 0.023 0.000 1.933 21 A HA -0.205 4.128 4.320 0.022 0.000 0.218 21 A C 2.117 179.737 177.584 0.060 0.000 1.175 21 A CA 1.612 53.665 52.037 0.026 0.000 0.628 21 A CB -0.914 18.095 19.000 0.016 0.000 0.814 21 A HN 0.169 nan 8.150 nan 0.000 0.444 22 K N -0.481 119.967 120.400 0.080 0.000 2.062 22 K HA -0.023 4.310 4.320 0.022 0.000 0.205 22 K C 1.886 178.530 176.600 0.075 0.000 1.051 22 K CA 1.256 57.607 56.287 0.106 0.000 0.941 22 K CB -0.380 32.184 32.500 0.107 0.000 0.719 22 K HN 0.288 nan 8.250 nan 0.000 0.440 23 V N 2.216 122.160 119.914 0.050 0.000 2.287 23 V HA -0.295 3.839 4.120 0.022 0.000 0.248 23 V C 1.683 177.765 176.094 -0.021 0.000 1.053 23 V CA 1.990 64.310 62.300 0.034 0.000 1.027 23 V CB -0.717 31.127 31.823 0.034 0.000 0.646 23 V HN 0.372 nan 8.190 nan 0.000 0.447 24 N N -0.048 118.639 118.700 -0.022 0.000 2.166 24 N HA -0.119 4.634 4.740 0.022 0.000 0.186 24 N C 1.881 177.365 175.510 -0.044 0.000 1.019 24 N CA 1.175 54.190 53.050 -0.058 0.000 0.856 24 N CB -0.301 38.164 38.487 -0.036 0.000 0.993 24 N HN 0.497 nan 8.380 nan 0.000 0.426 25 A N 0.473 123.309 122.820 0.026 0.000 1.898 25 A HA -0.078 4.255 4.320 0.022 0.000 0.216 25 A C 2.341 179.975 177.584 0.083 0.000 1.181 25 A CA 1.075 53.164 52.037 0.086 0.000 0.620 25 A CB -0.700 18.402 19.000 0.170 0.000 0.819 25 A HN 0.095 nan 8.150 nan 0.000 0.442 26 V N -0.014 119.938 119.914 0.064 0.000 2.295 26 V HA -0.261 3.872 4.120 0.022 0.000 0.246 26 V C 2.641 178.727 176.094 -0.014 0.000 1.049 26 V CA 2.341 64.716 62.300 0.124 0.000 1.024 26 V CB -0.821 31.104 31.823 0.170 0.000 0.648 26 V HN 0.680 nan 8.190 nan 0.000 0.447 27 R N 0.044 120.284 120.500 -0.434 0.000 2.083 27 R HA -0.201 4.152 4.340 0.022 0.000 0.237 27 R C 2.627 178.707 176.300 -0.367 0.000 1.137 27 R CA 1.978 57.423 56.100 -1.093 0.000 0.951 27 R CB -0.553 29.192 30.300 -0.926 0.000 0.851 27 R HN 0.468 nan 8.270 nan 0.000 0.434 28 S N -0.516 115.101 115.700 -0.138 0.000 2.368 28 S HA -0.144 4.339 4.470 0.022 0.000 0.225 28 S C 1.922 176.612 174.600 0.150 0.000 1.030 28 S CA 1.282 59.490 58.200 0.013 0.000 0.999 28 S CB -0.292 62.912 63.200 0.007 0.000 0.844 28 S HN 0.551 nan 8.310 nan 0.000 0.459 29 A N 0.296 123.204 122.820 0.146 0.000 1.873 29 A HA 0.065 4.398 4.320 0.022 0.000 0.215 29 A C 1.918 179.476 177.584 -0.043 0.000 1.186 29 A CA 1.456 53.492 52.037 -0.003 0.000 0.616 29 A CB -1.088 17.842 19.000 -0.117 0.000 0.823 29 A HN 0.589 nan 8.150 nan 0.000 0.442 30 F N 1.302 121.266 119.950 0.024 0.000 2.146 30 F HA -0.170 4.370 4.527 0.022 0.000 0.298 30 F C 2.983 178.952 175.800 0.281 0.000 1.096 30 F CA 1.844 59.941 58.000 0.161 0.000 1.275 30 F CB -0.247 38.917 39.000 0.274 0.000 1.008 30 F HN 0.345 nan 8.300 nan 0.000 0.480 31 S N -1.660 114.286 115.700 0.410 0.000 2.447 31 S HA -0.143 4.340 4.470 0.022 0.000 0.233 31 S C 1.826 176.543 174.600 0.195 0.000 1.006 31 S CA 1.556 59.947 58.200 0.319 0.000 0.957 31 S CB -0.917 62.403 63.200 0.200 0.000 0.773 31 S HN 0.322 nan 8.310 nan 0.000 0.507 32 T N 1.902 116.531 114.554 0.125 0.000 2.814 32 T HA 0.111 4.474 4.350 0.022 0.000 0.254 32 T C 1.865 176.542 174.700 -0.040 0.000 1.037 32 T CA 1.184 63.318 62.100 0.057 0.000 1.143 32 T CB -0.377 68.547 68.868 0.093 0.000 0.866 32 T HN 0.284 nan 8.240 nan 0.000 0.431 33 V N 0.353 120.153 119.914 -0.190 0.000 2.719 33 V HA 0.095 4.228 4.120 0.022 0.000 0.252 33 V C 0.354 176.117 176.094 -0.552 0.000 1.065 33 V CA 1.115 63.113 62.300 -0.504 0.000 1.086 33 V CB -0.433 30.861 31.823 -0.882 0.000 0.700 33 V HN 0.399 nan 8.190 nan 0.000 0.467 34 F N 0.567 120.616 119.950 0.164 0.000 2.584 34 F HA 0.393 4.934 4.527 0.023 0.000 0.328 34 F C -1.535 174.414 175.800 0.248 0.000 1.407 34 F CA -2.470 55.684 58.000 0.257 0.000 1.145 34 F CB 0.586 39.875 39.000 0.482 0.000 1.440 34 F HN 0.055 nan 8.300 nan 0.000 0.580 35 P HA -0.078 nan 4.420 nan 0.000 0.226 35 P C 0.387 177.785 177.300 0.162 0.000 1.153 35 P CA 1.208 64.426 63.100 0.196 0.000 0.777 35 P CB 0.494 32.266 31.700 0.121 0.000 0.794 36 D N -0.803 119.694 120.400 0.163 0.000 2.349 36 D HA 0.088 4.742 4.640 0.022 0.000 0.214 36 D C 0.685 177.003 176.300 0.031 0.000 1.063 36 D CA 0.423 54.477 54.000 0.090 0.000 0.847 36 D CB 0.373 41.221 40.800 0.080 0.000 0.933 36 D HN 0.357 nan 8.370 nan 0.000 0.513 37 Q N 0.308 120.128 119.800 0.034 0.000 2.345 37 Q HA 0.509 4.862 4.340 0.022 0.000 0.268 37 Q C -0.496 175.343 176.000 -0.269 0.000 1.054 37 Q CA -0.611 55.058 55.803 -0.224 0.000 0.835 37 Q CB 2.623 31.147 28.738 -0.357 0.000 1.339 37 Q HN -0.048 nan 8.270 nan 0.000 0.447 38 E N 1.051 120.955 120.200 -0.493 0.000 2.288 38 E HA 0.474 4.837 4.350 0.022 0.000 0.268 38 E C -1.157 175.140 176.600 -0.505 0.000 0.885 38 E CA -0.648 55.598 56.400 -0.256 0.000 0.767 38 E CB 2.206 31.842 29.700 -0.106 0.000 1.220 38 E HN 0.374 nan 8.360 nan 0.000 0.427 39 W N 0.814 122.064 121.300 -0.082 0.000 3.029 39 W HA 0.306 4.979 4.660 0.022 0.000 0.339 39 W C -0.339 175.970 176.519 -0.349 0.000 1.198 39 W CA -0.542 56.599 57.345 -0.340 0.000 1.148 39 W CB 1.814 30.824 29.460 -0.750 0.000 1.451 39 W HN 0.546 nan 8.180 nan 0.000 0.564 40 E N 1.185 121.299 120.200 -0.142 0.000 2.175 40 E HA 0.405 4.768 4.350 0.022 0.000 0.278 40 E C -1.646 174.775 176.600 -0.297 0.000 0.969 40 E CA -0.384 55.959 56.400 -0.096 0.000 0.796 40 E CB 0.852 30.521 29.700 -0.051 0.000 1.104 40 E HN 0.140 nan 8.360 nan 0.000 0.395 41 F N 4.960 124.902 119.950 -0.014 0.000 2.411 41 F HA 0.453 4.994 4.527 0.023 0.000 0.352 41 F C -0.001 175.758 175.800 -0.067 0.000 1.123 41 F CA -0.566 57.391 58.000 -0.071 0.000 1.044 41 F CB 0.992 39.959 39.000 -0.056 0.000 1.135 41 F HN 0.318 nan 8.300 nan 0.000 0.461 42 I N 2.628 123.206 120.570 0.013 0.000 2.499 42 I HA 0.456 4.639 4.170 0.022 0.000 0.288 42 I C 0.263 176.356 176.117 -0.040 0.000 1.048 42 I CA -0.756 60.529 61.300 -0.026 0.000 1.062 42 I CB 1.950 39.900 38.000 -0.083 0.000 1.238 42 I HN 0.678 nan 8.210 nan 0.000 0.426 43 G N 5.060 113.845 108.800 -0.025 0.000 2.400 43 G HA2 0.623 4.596 3.960 0.022 0.000 0.301 43 G HA3 0.623 4.596 3.960 0.022 0.000 0.301 43 G C -0.515 174.335 174.900 -0.082 0.000 1.154 43 G CA -0.365 44.717 45.100 -0.030 0.000 0.852 43 G HN 0.545 nan 8.290 nan 0.000 0.511 44 V N -1.162 118.702 119.914 -0.084 0.000 3.130 44 V HA 0.854 4.988 4.120 0.022 0.000 0.310 44 V C -0.237 175.841 176.094 -0.027 0.000 1.158 44 V CA -1.039 61.174 62.300 -0.146 0.000 1.029 44 V CB 1.938 33.548 31.823 -0.355 0.000 1.057 44 V HN 0.644 nan 8.190 nan 0.000 0.436 45 S N 2.101 117.805 115.700 0.007 0.000 2.448 45 S HA 0.820 5.303 4.470 0.022 0.000 0.320 45 S C -0.303 174.357 174.600 0.099 0.000 1.071 45 S CA -0.335 57.898 58.200 0.055 0.000 1.113 45 S CB 0.811 64.042 63.200 0.051 0.000 0.972 45 S HN 1.652 nan 8.310 nan 0.000 0.465 46 V N 0.798 120.765 119.914 0.089 0.000 3.087 46 V HA 0.770 4.903 4.120 0.022 0.000 0.306 46 V C -2.918 173.215 176.094 0.064 0.000 1.187 46 V CA -2.603 59.752 62.300 0.092 0.000 0.999 46 V CB 1.519 33.411 31.823 0.114 0.000 1.049 46 V HN 0.565 nan 8.190 nan 0.000 0.431 47 P HA 0.282 nan 4.420 nan 0.000 0.275 47 P C 0.742 178.065 177.300 0.038 0.000 1.228 47 P CA 0.196 63.320 63.100 0.040 0.000 0.786 47 P CB 1.677 33.395 31.700 0.030 0.000 0.927 48 S N 0.774 116.495 115.700 0.036 0.000 2.470 48 S HA -0.070 4.413 4.470 0.022 0.000 0.225 48 S C 0.725 175.339 174.600 0.024 0.000 1.006 48 S CA 0.338 58.558 58.200 0.034 0.000 0.934 48 S CB -0.872 62.351 63.200 0.038 0.000 0.778 48 S HN 0.613 nan 8.310 nan 0.000 0.517 49 E N -0.147 120.066 120.200 0.022 0.000 2.883 49 E HA -0.177 4.186 4.350 0.022 0.000 0.271 49 E C 0.122 176.731 176.600 0.015 0.000 1.049 49 E CA 0.573 56.982 56.400 0.015 0.000 0.817 49 E CB -2.470 27.236 29.700 0.010 0.000 1.407 49 E HN 0.753 nan 8.360 nan 0.000 0.434 50 V N -4.780 115.146 119.914 0.020 0.000 3.119 50 V HA 0.880 5.013 4.120 0.022 0.000 0.311 50 V C 0.286 176.394 176.094 0.024 0.000 1.259 50 V CA -0.725 61.588 62.300 0.022 0.000 1.067 50 V CB 1.770 33.608 31.823 0.025 0.000 1.123 50 V HN 0.168 nan 8.190 nan 0.000 0.463 51 A N 0.329 123.164 122.820 0.025 0.000 2.520 51 A HA 0.230 4.563 4.320 0.022 0.000 0.235 51 A C 0.913 178.513 177.584 0.026 0.000 1.065 51 A CA 0.576 52.627 52.037 0.024 0.000 0.764 51 A CB -0.456 18.558 19.000 0.023 0.000 1.002 51 A HN 0.978 nan 8.150 nan 0.000 0.502 52 D N -0.268 120.146 120.400 0.023 0.000 2.149 52 D HA -0.088 4.565 4.640 0.022 0.000 0.198 52 D C 0.808 177.121 176.300 0.022 0.000 0.990 52 D CA 1.837 55.851 54.000 0.024 0.000 0.839 52 D CB 0.142 40.954 40.800 0.020 0.000 0.948 52 D HN 0.605 nan 8.370 nan 0.000 0.460 53 Q N 0.540 120.351 119.800 0.018 0.000 2.508 53 Q HA 0.301 4.654 4.340 0.022 0.000 0.247 53 Q C -2.620 173.389 176.000 0.014 0.000 1.047 53 Q CA -1.931 53.878 55.803 0.011 0.000 0.783 53 Q CB 1.538 30.279 28.738 0.005 0.000 1.172 53 Q HN -0.129 nan 8.270 nan 0.000 0.515 57 D N 0.831 121.462 120.400 0.385 0.000 2.104 57 D HA -0.194 4.459 4.640 0.022 0.000 0.194 57 D C 1.526 177.986 176.300 0.267 0.000 0.994 57 D CA 2.167 56.396 54.000 0.382 0.000 0.830 57 D CB -0.027 40.846 40.800 0.122 0.000 0.959 57 D HN 0.686 nan 8.370 nan 0.000 0.452 58 E N -0.115 120.163 120.200 0.131 0.000 2.051 58 E HA -0.260 4.104 4.350 0.022 0.000 0.192 58 E C 2.033 178.642 176.600 0.016 0.000 0.991 58 E CA 1.153 57.567 56.400 0.024 0.000 0.799 58 E CB -0.117 29.593 29.700 0.016 0.000 0.748 58 E HN 0.434 nan 8.360 nan 0.000 0.449 59 E N -0.675 119.568 120.200 0.073 0.000 2.106 59 E HA -0.144 4.219 4.350 0.022 0.000 0.192 59 E C 1.849 178.499 176.600 0.083 0.000 0.984 59 E CA 1.550 57.986 56.400 0.060 0.000 0.806 59 E CB 0.096 29.838 29.700 0.069 0.000 0.750 59 E HN 0.220 nan 8.360 nan 0.000 0.458 60 T N 0.993 115.655 114.554 0.180 0.000 2.684 60 T HA -0.189 4.175 4.350 0.022 0.000 0.267 60 T C 1.806 176.606 174.700 0.166 0.000 1.036 60 T CA 1.498 63.754 62.100 0.260 0.000 1.148 60 T CB -0.172 69.022 68.868 0.544 0.000 0.863 60 T HN 0.136 nan 8.240 nan 0.000 0.436 61 K N 0.428 120.795 120.400 -0.055 0.000 2.057 61 K HA -0.164 4.169 4.320 0.022 0.000 0.207 61 K C 2.548 179.002 176.600 -0.244 0.000 1.049 61 K CA 1.304 57.282 56.287 -0.515 0.000 0.931 61 K CB -0.106 31.693 32.500 -1.168 0.000 0.714 61 K HN 0.103 nan 8.250 nan 0.000 0.440 62 Q N 0.180 119.892 119.800 -0.147 0.000 2.084 62 Q HA -0.091 4.262 4.340 0.022 0.000 0.202 62 Q C 1.818 177.796 176.000 -0.036 0.000 0.978 62 Q CA 2.103 57.854 55.803 -0.087 0.000 0.844 62 Q CB -0.770 27.936 28.738 -0.053 0.000 0.898 62 Q HN 0.455 nan 8.270 nan 0.000 0.426 63 G N -0.131 108.669 108.800 0.000 0.000 2.476 63 G HA2 -0.267 3.707 3.960 0.022 0.000 0.218 63 G HA3 -0.267 3.707 3.960 0.022 0.000 0.218 63 G C 1.459 176.380 174.900 0.035 0.000 1.164 63 G CA 1.246 46.363 45.100 0.028 0.000 0.768 63 G HN 0.535 nan 8.290 nan 0.000 0.560 64 A N 0.328 123.174 122.820 0.043 0.000 1.898 64 A HA 0.174 4.507 4.320 0.022 0.000 0.216 64 A C 2.458 180.064 177.584 0.037 0.000 1.181 64 A CA 1.211 53.286 52.037 0.063 0.000 0.620 64 A CB -0.363 18.706 19.000 0.114 0.000 0.819 64 A HN 0.350 nan 8.150 nan 0.000 0.442 65 L N -0.131 121.086 121.223 -0.009 0.000 2.046 65 L HA -0.214 4.140 4.340 0.022 0.000 0.208 65 L C 2.293 179.162 176.870 -0.002 0.000 1.077 65 L CA 1.281 56.111 54.840 -0.017 0.000 0.747 65 L CB -0.629 41.392 42.059 -0.063 0.000 0.896 65 L HN 0.341 nan 8.230 nan 0.000 0.432 66 N N 0.122 118.821 118.700 -0.003 0.000 2.120 66 N HA -0.138 4.615 4.740 0.022 0.000 0.188 66 N C 1.915 177.438 175.510 0.021 0.000 1.024 66 N CA 1.124 54.176 53.050 0.004 0.000 0.852 66 N CB -0.232 38.258 38.487 0.005 0.000 1.003 66 N HN 0.270 nan 8.380 nan 0.000 0.424 67 R N 0.295 120.818 120.500 0.039 0.000 2.091 67 R HA -0.028 4.326 4.340 0.022 0.000 0.238 67 R C 2.093 178.437 176.300 0.074 0.000 1.136 67 R CA 0.923 57.059 56.100 0.060 0.000 0.959 67 R CB -0.412 29.931 30.300 0.072 0.000 0.856 67 R HN 0.045 nan 8.270 nan 0.000 0.437 68 V N 0.806 120.763 119.914 0.071 0.000 2.307 68 V HA -0.248 3.885 4.120 0.022 0.000 0.245 68 V C 2.471 178.566 176.094 0.002 0.000 1.045 68 V CA 1.799 64.150 62.300 0.084 0.000 1.024 68 V CB -0.562 31.320 31.823 0.097 0.000 0.651 68 V HN 0.325 nan 8.190 nan 0.000 0.449 69 R N 0.479 120.969 120.500 -0.016 0.000 2.083 69 R HA -0.216 4.138 4.340 0.022 0.000 0.237 69 R C 2.116 178.381 176.300 -0.058 0.000 1.137 69 R CA 2.467 58.534 56.100 -0.055 0.000 0.951 69 R CB -0.413 29.866 30.300 -0.036 0.000 0.851 69 R HN 0.668 nan 8.270 nan 0.000 0.434 70 N N -0.356 118.336 118.700 -0.013 0.000 2.188 70 N HA -0.135 4.618 4.740 0.022 0.000 0.184 70 N C 1.785 177.316 175.510 0.035 0.000 1.018 70 N CA 0.899 53.952 53.050 0.005 0.000 0.858 70 N CB -0.119 38.386 38.487 0.029 0.000 0.989 70 N HN 0.297 nan 8.380 nan 0.000 0.426 71 A N 1.765 124.636 122.820 0.086 0.000 1.902 71 A HA -0.165 4.168 4.320 0.022 0.000 0.217 71 A C 2.018 179.670 177.584 0.114 0.000 1.181 71 A CA 1.351 53.515 52.037 0.213 0.000 0.623 71 A CB -0.311 18.878 19.000 0.315 0.000 0.818 71 A HN 0.176 nan 8.150 nan 0.000 0.443 72 K N -1.080 119.172 120.400 -0.247 0.000 2.097 72 K HA -0.203 4.130 4.320 0.022 0.000 0.206 72 K C 2.362 178.833 176.600 -0.216 0.000 1.049 72 K CA 1.647 57.601 56.287 -0.555 0.000 0.933 72 K CB -0.089 32.034 32.500 -0.629 0.000 0.717 72 K HN 0.529 nan 8.250 nan 0.000 0.442 73 Q N 0.669 120.389 119.800 -0.133 0.000 2.123 73 Q HA -0.063 4.291 4.340 0.022 0.000 0.199 73 Q C 1.708 177.643 176.000 -0.108 0.000 0.966 73 Q CA 1.427 57.171 55.803 -0.099 0.000 0.845 73 Q CB 0.274 28.966 28.738 -0.075 0.000 0.907 73 Q HN 0.027 nan 8.270 nan 0.000 0.439 74 R N -0.809 119.613 120.500 -0.130 0.000 2.223 74 R HA 0.123 4.476 4.340 0.022 0.000 0.198 74 R C 0.243 176.187 176.300 -0.593 0.000 0.984 74 R CA 0.575 56.478 56.100 -0.327 0.000 1.018 74 R CB 0.300 30.407 30.300 -0.322 0.000 0.945 74 R HN 0.330 nan 8.270 nan 0.000 0.479 75 H N 0.610 119.725 119.070 0.075 0.000 2.511 75 H HA 0.280 4.849 4.556 0.022 0.000 0.228 75 H C -2.208 173.238 175.328 0.196 0.000 1.424 75 H CA -1.935 54.187 56.048 0.123 0.000 1.321 75 H CB 1.090 30.938 29.762 0.143 0.000 1.720 75 H HN 0.044 nan 8.280 nan 0.000 0.512 76 P HA 0.133 nan 4.420 nan 0.000 0.271 76 P C 1.079 178.491 177.300 0.187 0.000 1.233 76 P CA 0.866 64.057 63.100 0.152 0.000 0.789 76 P CB 1.532 33.256 31.700 0.040 0.000 0.951 77 G N -0.746 108.166 108.800 0.188 0.000 2.253 77 G HA2 -0.057 3.916 3.960 0.022 0.000 0.209 77 G HA3 -0.057 3.916 3.960 0.022 0.000 0.209 77 G C 0.296 175.238 174.900 0.070 0.000 0.997 77 G CA 0.134 45.296 45.100 0.103 0.000 0.640 77 G HN 0.859 nan 8.290 nan 0.000 0.496 78 A N 0.263 123.128 122.820 0.076 0.000 2.287 78 A HA 0.768 5.102 4.320 0.022 0.000 0.273 78 A C 1.034 178.547 177.584 -0.118 0.000 1.091 78 A CA 1.001 52.936 52.037 -0.169 0.000 0.817 78 A CB 0.822 19.453 19.000 -0.615 0.000 1.069 78 A HN 0.450 nan 8.150 nan 0.000 0.492 79 E N -0.749 119.327 120.200 -0.207 0.000 2.122 79 E HA 0.006 4.369 4.350 0.022 0.000 0.190 79 E C -0.846 175.403 176.600 -0.584 0.000 0.977 79 E CA 0.843 57.060 56.400 -0.304 0.000 0.820 79 E CB 0.032 29.614 29.700 -0.197 0.000 0.770 79 E HN 0.657 nan 8.360 nan 0.000 0.462 80 Y N -1.531 118.559 120.300 -0.351 0.000 2.524 80 Y HA 0.407 4.970 4.550 0.023 0.000 0.347 80 Y C -1.286 174.351 175.900 -0.439 0.000 1.005 80 Y CA -0.999 56.914 58.100 -0.311 0.000 1.025 80 Y CB 1.496 39.667 38.460 -0.482 0.000 1.275 80 Y HN -0.133 nan 8.280 nan 0.000 0.460 81 Y N 0.836 121.164 120.300 0.047 0.000 2.409 81 Y HA 0.707 5.270 4.550 0.022 0.000 0.343 81 Y C -0.807 175.139 175.900 0.076 0.000 0.973 81 Y CA -1.256 56.865 58.100 0.035 0.000 1.064 81 Y CB 1.953 40.434 38.460 0.035 0.000 1.207 81 Y HN 0.251 nan 8.280 nan 0.000 0.452 82 V N 2.294 122.308 119.914 0.167 0.000 2.588 82 V HA 0.834 4.968 4.120 0.022 0.000 0.304 82 V C -0.006 176.171 176.094 0.139 0.000 1.042 82 V CA -0.864 61.530 62.300 0.156 0.000 0.877 82 V CB 1.841 33.751 31.823 0.145 0.000 0.996 82 V HN 0.922 nan 8.190 nan 0.000 0.425 83 G N 3.346 112.225 108.800 0.133 0.000 2.461 83 G HA2 0.738 4.711 3.960 0.022 0.000 0.323 83 G HA3 0.738 4.711 3.960 0.022 0.000 0.323 83 G C -1.507 173.450 174.900 0.095 0.000 1.229 83 G CA -0.578 44.589 45.100 0.110 0.000 0.941 83 G HN 0.693 nan 8.290 nan 0.000 0.477 84 L N 1.551 122.817 121.223 0.072 0.000 2.491 84 L HA 0.629 4.982 4.340 0.022 0.000 0.267 84 L C -1.262 175.629 176.870 0.035 0.000 0.971 84 L CA -0.693 54.160 54.840 0.022 0.000 0.857 84 L CB 2.088 44.145 42.059 -0.003 0.000 1.226 84 L HN 0.630 nan 8.230 nan 0.000 0.408 85 E N 4.025 124.258 120.200 0.054 0.000 2.260 85 E HA 0.671 5.034 4.350 0.022 0.000 0.266 85 E C -1.037 175.617 176.600 0.090 0.000 0.887 85 E CA -0.423 56.030 56.400 0.087 0.000 0.777 85 E CB 2.058 31.831 29.700 0.121 0.000 1.205 85 E HN 0.652 nan 8.360 nan 0.000 0.414 86 A N 3.033 125.894 122.820 0.068 0.000 2.371 86 A HA 0.778 5.112 4.320 0.022 0.000 0.257 86 A C 0.367 177.930 177.584 -0.036 0.000 1.089 86 A CA 0.430 52.487 52.037 0.034 0.000 0.794 86 A CB 0.835 19.882 19.000 0.079 0.000 1.029 86 A HN 0.686 nan 8.150 nan 0.000 0.488 87 G N -0.375 108.278 108.800 -0.245 0.000 2.682 87 G HA2 0.602 4.575 3.960 0.022 0.000 0.290 87 G HA3 0.602 4.575 3.960 0.022 0.000 0.290 87 G C -1.298 173.152 174.900 -0.749 0.000 1.425 87 G CA -0.577 44.320 45.100 -0.338 0.000 0.807 87 G HN 0.697 nan 8.290 nan 0.000 0.482 88 I N -0.244 120.059 120.570 -0.444 0.000 2.730 88 I HA 0.569 4.752 4.170 0.022 0.000 0.298 88 I C -0.892 175.225 176.117 -0.001 0.000 1.089 88 I CA -0.681 60.419 61.300 -0.334 0.000 1.041 88 I CB 2.809 40.733 38.000 -0.128 0.000 1.235 88 I HN 0.606 nan 8.210 nan 0.000 0.423 89 E N 4.997 125.312 120.200 0.192 0.000 2.291 89 E HA 0.284 4.647 4.350 0.022 0.000 0.276 89 E C -0.300 176.409 176.600 0.182 0.000 0.896 89 E CA -0.326 56.230 56.400 0.259 0.000 0.774 89 E CB 1.526 31.463 29.700 0.394 0.000 1.227 89 E HN 0.758 nan 8.360 nan 0.000 0.413 90 E N 2.882 123.151 120.200 0.114 0.000 3.422 90 E HA -0.420 3.943 4.350 0.022 0.000 0.426 90 E C 0.023 176.666 176.600 0.072 0.000 1.588 90 E CA 2.065 58.514 56.400 0.081 0.000 1.437 90 E CB -1.134 28.611 29.700 0.075 0.000 1.496 90 E HN 0.633 nan 8.360 nan 0.000 0.445 91 N N 1.892 120.636 118.700 0.073 0.000 2.251 91 N HA 0.123 4.877 4.740 0.022 0.000 0.217 91 N C -0.782 174.771 175.510 0.072 0.000 1.124 91 N CA 0.100 53.186 53.050 0.060 0.000 0.843 91 N CB 0.533 39.049 38.487 0.048 0.000 1.024 91 N HN 0.194 nan 8.380 nan 0.000 0.501 92 K N -0.115 120.350 120.400 0.108 0.000 2.259 92 K HA 0.408 4.741 4.320 0.022 0.000 0.252 92 K C -0.680 175.964 176.600 0.072 0.000 0.936 92 K CA -0.425 55.950 56.287 0.147 0.000 0.810 92 K CB 2.071 34.727 32.500 0.259 0.000 1.143 92 K HN 0.004 nan 8.250 nan 0.000 0.427 93 T N 1.788 116.347 114.554 0.009 0.000 2.932 93 T HA 0.842 5.205 4.350 0.022 0.000 0.289 93 T C -1.300 173.355 174.700 -0.075 0.000 1.039 93 T CA -0.501 61.453 62.100 -0.243 0.000 1.024 93 T CB 0.387 69.163 68.868 -0.154 0.000 1.090 93 T HN 0.456 nan 8.240 nan 0.000 0.496 94 F N -0.334 119.639 119.950 0.038 0.000 2.978 94 F HA 0.790 5.329 4.527 0.020 0.000 0.324 94 F C -1.410 174.387 175.800 -0.004 0.000 1.157 94 F CA -1.526 56.472 58.000 -0.004 0.000 0.879 94 F CB 0.557 39.504 39.000 -0.089 0.000 1.364 94 F HN 0.757 nan 8.300 nan 0.000 0.465 95 A N -0.058 122.882 122.820 0.200 0.000 2.515 95 A HA 0.727 5.060 4.320 0.022 0.000 0.298 95 A C -2.033 175.512 177.584 -0.064 0.000 1.059 95 A CA -0.763 51.298 52.037 0.040 0.000 0.698 95 A CB 0.924 19.753 19.000 -0.285 0.000 1.289 95 A HN 0.808 nan 8.150 nan 0.000 0.404 99 V N 5.362 125.419 119.914 0.237 0.000 2.444 99 V HA 0.515 4.648 4.120 0.022 0.000 0.294 99 V C -0.149 176.179 176.094 0.389 0.000 1.022 99 V CA -0.534 61.938 62.300 0.286 0.000 0.850 99 V CB 2.370 34.358 31.823 0.274 0.000 0.992 99 V HN 0.676 nan 8.190 nan 0.000 0.426 100 E N 2.312 122.713 120.200 0.334 0.000 2.222 100 E HA 0.568 4.931 4.350 0.022 0.000 0.267 100 E C -0.329 176.439 176.600 0.280 0.000 0.884 100 E CA -0.428 56.181 56.400 0.348 0.000 0.764 100 E CB 2.431 32.264 29.700 0.222 0.000 1.169 100 E HN 0.801 nan 8.360 nan 0.000 0.413 101 S N 1.309 117.152 115.700 0.240 0.000 2.566 101 S HA 0.085 4.569 4.470 0.022 0.000 0.277 101 S C 0.959 175.592 174.600 0.055 0.000 1.150 101 S CA -0.151 58.029 58.200 -0.034 0.000 1.032 101 S CB 0.453 63.611 63.200 -0.070 0.000 1.157 101 S HN 0.634 nan 8.310 nan 0.000 0.507 102 D N -0.296 120.102 120.400 -0.003 0.000 2.178 102 D HA -0.138 4.515 4.640 0.022 0.000 0.202 102 D C 1.501 177.825 176.300 0.041 0.000 0.974 102 D CA 1.339 55.347 54.000 0.012 0.000 0.841 102 D CB -0.457 40.339 40.800 -0.006 0.000 0.953 102 D HN 0.653 nan 8.370 nan 0.000 0.478 103 Q N -1.332 118.517 119.800 0.081 0.000 2.214 103 Q HA 0.208 4.561 4.340 0.022 0.000 0.229 103 Q C -0.041 176.033 176.000 0.124 0.000 0.835 103 Q CA -0.132 55.724 55.803 0.087 0.000 0.953 103 Q CB 1.015 29.798 28.738 0.075 0.000 1.131 103 Q HN 0.157 nan 8.270 nan 0.000 0.501 104 Q N 0.171 120.096 119.800 0.207 0.000 2.418 104 Q HA 0.392 4.745 4.340 0.022 0.000 0.282 104 Q C -1.767 174.417 176.000 0.308 0.000 1.044 104 Q CA -0.742 55.188 55.803 0.211 0.000 0.813 104 Q CB 1.774 30.638 28.738 0.210 0.000 1.428 104 Q HN 0.006 nan 8.270 nan 0.000 0.402 105 R N 1.538 122.136 120.500 0.164 0.000 2.513 105 R HA 0.804 5.157 4.340 0.022 0.000 0.301 105 R C -0.961 175.379 176.300 0.066 0.000 0.968 105 R CA -0.475 55.746 56.100 0.202 0.000 0.872 105 R CB 1.426 31.799 30.300 0.122 0.000 1.177 105 R HN 0.796 nan 8.270 nan 0.000 0.444 106 G N 2.638 111.539 108.800 0.169 0.000 2.417 106 G HA2 0.525 4.498 3.960 0.022 0.000 0.334 106 G HA3 0.525 4.498 3.960 0.022 0.000 0.334 106 G C -1.212 173.767 174.900 0.132 0.000 1.150 106 G CA -0.484 44.640 45.100 0.039 0.000 0.923 106 G HN 0.654 nan 8.290 nan 0.000 0.485 107 E N -0.350 119.914 120.200 0.106 0.000 2.372 107 E HA 0.609 4.972 4.350 0.022 0.000 0.279 107 E C -1.439 175.286 176.600 0.209 0.000 0.946 107 E CA -1.026 55.505 56.400 0.217 0.000 0.769 107 E CB 2.364 32.233 29.700 0.280 0.000 1.230 107 E HN 0.468 nan 8.360 nan 0.000 0.442 108 S N 1.071 116.902 115.700 0.219 0.000 2.543 108 S HA 0.379 4.862 4.470 0.022 0.000 0.273 108 S C -1.597 172.809 174.600 -0.322 0.000 1.152 108 S CA -0.804 57.378 58.200 -0.029 0.000 0.910 108 S CB 1.502 64.658 63.200 -0.073 0.000 1.105 108 S HN 0.533 nan 8.310 nan 0.000 0.465 109 R N 2.374 122.365 120.500 -0.848 0.000 2.346 109 R HA 0.543 4.896 4.340 0.022 0.000 0.311 109 R C 0.454 176.443 176.300 -0.518 0.000 0.983 109 R CA -0.310 55.124 56.100 -1.110 0.000 0.880 109 R CB 1.108 30.321 30.300 -1.811 0.000 1.100 109 R HN 0.850 nan 8.270 nan 0.000 0.453 110 S N 2.910 118.415 115.700 -0.325 0.000 2.596 110 S HA 0.254 4.737 4.470 0.022 0.000 0.260 110 S C 0.350 174.896 174.600 -0.091 0.000 1.336 110 S CA -0.572 57.549 58.200 -0.131 0.000 0.993 110 S CB 1.009 64.210 63.200 0.002 0.000 0.923 110 S HN 0.718 nan 8.310 nan 0.000 0.567 111 A N 0.327 123.132 122.820 -0.026 0.000 2.498 111 A HA 0.426 4.760 4.320 0.022 0.000 0.239 111 A C 0.863 178.474 177.584 0.045 0.000 1.068 111 A CA -0.248 51.782 52.037 -0.013 0.000 0.766 111 A CB -1.092 17.909 19.000 0.002 0.000 1.003 111 A HN 1.545 nan 8.150 nan 0.000 0.497 112 C N 2.517 121.846 119.300 0.050 0.000 2.364 112 C HA 0.845 5.318 4.460 0.022 0.000 0.356 112 C C 0.027 175.071 174.990 0.089 0.000 1.201 112 C CA -0.916 58.180 59.018 0.130 0.000 2.227 112 C CB -0.039 27.808 27.740 0.177 0.000 2.387 112 C HN 1.076 nan 8.230 nan 0.000 0.546 116 P HA 0.177 nan 4.420 nan 0.000 0.269 116 P C -2.190 175.124 177.300 0.024 0.000 1.209 116 P CA -1.019 62.120 63.100 0.066 0.000 0.776 116 P CB 0.237 31.978 31.700 0.068 0.000 0.876 117 P HA -0.187 nan 4.420 nan 0.000 0.216 117 P C 1.461 178.752 177.300 -0.016 0.000 1.153 117 P CA 0.855 63.956 63.100 0.001 0.000 0.858 117 P CB -0.104 31.596 31.700 0.001 0.000 0.789 118 L N -0.692 120.509 121.223 -0.038 0.000 2.042 118 L HA -0.147 4.206 4.340 0.022 0.000 0.210 118 L C 2.185 179.017 176.870 -0.063 0.000 1.076 118 L CA 1.790 56.593 54.840 -0.061 0.000 0.749 118 L CB -1.102 40.898 42.059 -0.099 0.000 0.893 118 L HN -0.182 nan 8.230 nan 0.000 0.432 119 V N -0.432 119.443 119.914 -0.064 0.000 2.295 119 V HA -0.318 3.815 4.120 0.022 0.000 0.246 119 V C 2.509 178.594 176.094 -0.016 0.000 1.049 119 V CA 2.099 64.374 62.300 -0.041 0.000 1.024 119 V CB -0.559 31.265 31.823 0.001 0.000 0.648 119 V HN 0.434 nan 8.190 nan 0.000 0.447 120 L N -0.278 120.943 121.223 -0.004 0.000 2.017 120 L HA -0.223 4.131 4.340 0.022 0.000 0.208 120 L C 2.584 179.451 176.870 -0.004 0.000 1.073 120 L CA 2.089 56.930 54.840 0.002 0.000 0.745 120 L CB -0.681 41.384 42.059 0.010 0.000 0.894 120 L HN 0.402 nan 8.230 nan 0.000 0.432 121 E N 0.092 120.286 120.200 -0.010 0.000 2.038 121 E HA -0.241 4.123 4.350 0.022 0.000 0.195 121 E C 2.396 178.987 176.600 -0.015 0.000 1.000 121 E CA 1.085 57.478 56.400 -0.012 0.000 0.803 121 E CB 0.125 29.815 29.700 -0.017 0.000 0.750 121 E HN 0.218 nan 8.360 nan 0.000 0.448 122 R N 0.491 120.977 120.500 -0.023 0.000 2.152 122 R HA -0.004 4.349 4.340 0.022 0.000 0.232 122 R C 1.399 177.690 176.300 -0.015 0.000 1.117 122 R CA 0.344 56.430 56.100 -0.024 0.000 0.981 122 R CB -0.959 29.319 30.300 -0.037 0.000 0.870 122 R HN 0.296 nan 8.270 nan 0.000 0.451 129 L N 4.463 125.691 121.223 0.007 0.000 2.127 129 L HA 0.151 4.504 4.340 0.022 0.000 0.211 129 L C 1.660 178.542 176.870 0.020 0.000 1.089 129 L CA 2.984 57.830 54.840 0.010 0.000 0.757 129 L CB -0.550 41.511 42.059 0.004 0.000 0.899 129 L HN 0.767 nan 8.230 nan 0.000 0.434 130 G N -1.189 107.623 108.800 0.019 0.000 2.421 130 G HA2 -0.262 3.711 3.960 0.022 0.000 0.216 130 G HA3 -0.262 3.711 3.960 0.022 0.000 0.216 130 G C 1.304 176.220 174.900 0.026 0.000 1.171 130 G CA 0.751 45.865 45.100 0.023 0.000 0.775 130 G HN 0.399 nan 8.290 nan 0.000 0.543 131 D N 0.287 120.697 120.400 0.017 0.000 2.123 131 D HA -0.060 4.593 4.640 0.022 0.000 0.196 131 D C 1.915 178.219 176.300 0.008 0.000 0.992 131 D CA 0.349 54.356 54.000 0.011 0.000 0.833 131 D CB -0.426 40.377 40.800 0.005 0.000 0.954 131 D HN 0.137 nan 8.370 nan 0.000 0.455 135 E N 1.018 121.209 120.200 -0.015 0.000 2.070 135 E HA -0.128 4.235 4.350 0.022 0.000 0.197 135 E C 1.949 178.488 176.600 -0.102 0.000 1.004 135 E CA 1.553 57.924 56.400 -0.048 0.000 0.805 135 E CB 0.245 29.911 29.700 -0.057 0.000 0.744 135 E HN 0.071 nan 8.360 nan 0.000 0.451 136 V N -0.039 119.760 119.914 -0.193 0.000 2.407 136 V HA -0.154 3.980 4.120 0.022 0.000 0.245 136 V C 1.592 177.386 176.094 -0.500 0.000 1.041 136 V CA 1.486 63.534 62.300 -0.420 0.000 1.040 136 V CB -0.256 31.173 31.823 -0.657 0.000 0.671 136 V HN 0.171 nan 8.190 nan 0.000 0.455 137 F N 0.109 120.048 119.950 -0.019 0.000 2.678 137 F HA 0.583 5.122 4.527 0.021 0.000 0.291 137 F C 1.241 177.028 175.800 -0.021 0.000 1.123 137 F CA 0.474 58.460 58.000 -0.023 0.000 1.395 137 F CB 0.058 39.040 39.000 -0.030 0.000 1.121 137 F HN 0.222 nan 8.300 nan 0.000 0.592 138 G N 0.175 109.050 108.800 0.125 0.000 3.069 138 G HA2 -0.128 3.845 3.960 0.022 0.000 0.686 138 G HA3 -0.128 3.845 3.960 0.022 0.000 0.686 138 G C 0.375 175.317 174.900 0.070 0.000 1.161 138 G CA -0.361 44.782 45.100 0.072 0.000 0.804 138 G HN 0.020 nan 8.290 nan 0.000 0.608 139 T N 1.359 115.938 114.554 0.041 0.000 2.684 139 T HA -0.108 4.255 4.350 0.022 0.000 0.267 139 T C 2.144 176.859 174.700 0.025 0.000 1.036 139 T CA 2.001 64.121 62.100 0.032 0.000 1.148 139 T CB -0.100 68.780 68.868 0.019 0.000 0.863 139 T HN 0.572 nan 8.240 nan 0.000 0.436 140 E N 0.948 121.161 120.200 0.021 0.000 2.107 140 E HA -0.020 4.343 4.350 0.022 0.000 0.191 140 E C 2.128 178.737 176.600 0.014 0.000 0.982 140 E CA 0.524 56.933 56.400 0.015 0.000 0.809 140 E CB -0.580 29.127 29.700 0.013 0.000 0.756 140 E HN 0.563 nan 8.360 nan 0.000 0.459 141 N N 0.417 119.131 118.700 0.023 0.000 2.043 141 N HA -0.159 4.594 4.740 0.022 0.000 0.193 141 N C 1.873 177.378 175.510 -0.008 0.000 1.037 141 N CA 0.907 53.967 53.050 0.017 0.000 0.851 141 N CB 0.061 38.576 38.487 0.047 0.000 1.027 141 N HN 0.016 nan 8.380 nan 0.000 0.422 142 I N 1.756 122.330 120.570 0.008 0.000 2.118 142 I HA -0.286 3.897 4.170 0.022 0.000 0.241 142 I C 2.176 178.274 176.117 -0.031 0.000 1.070 142 I CA 1.545 62.832 61.300 -0.022 0.000 1.327 142 I CB -0.979 37.032 38.000 0.019 0.000 1.034 142 I HN 0.213 nan 8.210 nan 0.000 0.405 143 K N 0.172 120.565 120.400 -0.011 0.000 2.032 143 K HA -0.241 4.092 4.320 0.022 0.000 0.209 143 K C 2.143 178.737 176.600 -0.011 0.000 1.048 143 K CA 1.538 57.818 56.287 -0.012 0.000 0.927 143 K CB -0.174 32.324 32.500 -0.004 0.000 0.712 143 K HN 0.226 nan 8.250 nan 0.000 0.441 144 Q N 0.609 120.406 119.800 -0.004 0.000 2.230 144 Q HA -0.034 4.319 4.340 0.022 0.000 0.202 144 Q C 0.980 176.998 176.000 0.030 0.000 0.963 144 Q CA 1.302 57.111 55.803 0.010 0.000 0.866 144 Q CB 0.327 29.075 28.738 0.016 0.000 0.931 144 Q HN 0.131 nan 8.270 nan 0.000 0.452 145 K N -1.432 118.964 120.400 -0.007 0.000 2.404 145 K HA 0.218 4.552 4.320 0.022 0.000 0.194 145 K C 0.376 176.953 176.600 -0.038 0.000 1.023 145 K CA 0.503 56.772 56.287 -0.029 0.000 1.094 145 K CB 0.737 33.111 32.500 -0.210 0.000 0.841 145 K HN 0.272 nan 8.250 nan 0.000 0.523 146 G N 0.974 109.754 108.800 -0.034 0.000 2.132 146 G HA2 -0.172 3.801 3.960 0.022 0.000 0.234 146 G HA3 -0.172 3.801 3.960 0.022 0.000 0.234 146 G C 0.356 175.205 174.900 -0.085 0.000 0.989 146 G CA -0.081 44.990 45.100 -0.047 0.000 0.676 146 G HN 0.691 nan 8.290 nan 0.000 0.522 147 G N -2.125 106.616 108.800 -0.098 0.000 2.462 147 G HA2 0.455 4.428 3.960 0.022 0.000 0.685 147 G HA3 0.455 4.428 3.960 0.022 0.000 0.685 147 G C 0.939 175.735 174.900 -0.172 0.000 1.295 147 G CA 0.843 45.874 45.100 -0.115 0.000 0.941 147 G HN 1.823 nan 8.290 nan 0.000 0.554 148 A N -0.501 122.214 122.820 -0.176 0.000 1.883 148 A HA 0.075 4.408 4.320 0.022 0.000 0.217 148 A C 2.571 179.987 177.584 -0.280 0.000 1.186 148 A CA 2.438 54.306 52.037 -0.282 0.000 0.624 148 A CB -0.507 18.383 19.000 -0.183 0.000 0.822 148 A HN 1.056 nan 8.150 nan 0.000 0.444 149 I N -0.357 120.100 120.570 -0.188 0.000 2.179 149 I HA -0.215 3.969 4.170 0.022 0.000 0.242 149 I C 2.749 178.764 176.117 -0.169 0.000 1.088 149 I CA 1.157 62.365 61.300 -0.155 0.000 1.357 149 I CB -0.717 37.214 38.000 -0.115 0.000 1.051 149 I HN 0.403 nan 8.210 nan 0.000 0.409 150 G N 0.962 109.658 108.800 -0.172 0.000 2.469 150 G HA2 -0.293 3.680 3.960 0.022 0.000 0.219 150 G HA3 -0.293 3.680 3.960 0.022 0.000 0.219 150 G C 1.752 176.462 174.900 -0.317 0.000 1.150 150 G CA 0.985 45.970 45.100 -0.192 0.000 0.763 150 G HN 0.359 nan 8.290 nan 0.000 0.561 151 L N -0.190 120.835 121.223 -0.328 0.000 2.027 151 L HA 0.149 4.502 4.340 0.022 0.000 0.206 151 L C 2.715 179.379 176.870 -0.344 0.000 1.074 151 L CA 0.940 55.551 54.840 -0.383 0.000 0.745 151 L CB -0.135 41.665 42.059 -0.432 0.000 0.898 151 L HN 0.190 nan 8.230 nan 0.000 0.433 152 L N -0.624 120.404 121.223 -0.326 0.000 2.275 152 L HA -0.101 4.252 4.340 0.022 0.000 0.215 152 L C 1.880 178.673 176.870 -0.129 0.000 1.119 152 L CA 1.392 56.093 54.840 -0.230 0.000 0.790 152 L CB -0.614 41.318 42.059 -0.213 0.000 0.919 152 L HN 0.485 nan 8.230 nan 0.000 0.443 153 T N -4.433 110.046 114.554 -0.126 0.000 3.129 153 T HA 0.184 4.547 4.350 0.022 0.000 0.267 153 T C 0.753 175.439 174.700 -0.023 0.000 1.018 153 T CA -0.557 61.524 62.100 -0.032 0.000 0.903 153 T CB 0.105 68.976 68.868 0.005 0.000 1.067 153 T HN 0.204 nan 8.240 nan 0.000 0.549 154 R N 0.994 121.398 120.500 -0.161 0.000 3.422 154 R HA -0.226 4.127 4.340 0.022 0.000 0.267 154 R C -0.038 176.078 176.300 -0.307 0.000 1.074 154 R CA 0.935 56.895 56.100 -0.234 0.000 0.718 154 R CB -2.913 27.351 30.300 -0.060 0.000 1.157 154 R HN 0.843 nan 8.270 nan 0.000 0.440 155 H N -4.105 114.833 119.070 -0.220 0.000 3.882 155 H HA -0.181 4.386 4.556 0.019 0.000 0.165 155 H C 1.333 176.526 175.328 -0.225 0.000 0.896 155 H CA 1.548 57.458 56.048 -0.230 0.000 1.243 155 H CB -1.026 28.580 29.762 -0.259 0.000 0.958 155 H HN 0.527 nan 8.280 nan 0.000 0.400 156 H N 0.024 119.122 119.070 0.046 0.000 2.457 156 H HA 0.156 4.712 4.556 -0.001 0.000 0.294 156 H C 1.007 176.334 175.328 -0.002 0.000 1.064 156 H CA 1.493 57.552 56.048 0.019 0.000 1.330 156 H CB 0.347 30.112 29.762 0.005 0.000 1.395 156 H HN 0.284 nan 8.280 nan 0.000 0.541 157 L N 0.091 121.361 121.223 0.078 0.000 2.333 157 L HA 0.383 4.736 4.340 0.022 0.000 0.263 157 L C 0.187 177.041 176.870 -0.027 0.000 1.014 157 L CA -0.733 54.120 54.840 0.022 0.000 0.820 157 L CB 2.464 44.531 42.059 0.014 0.000 1.352 157 L HN 0.023 nan 8.230 nan 0.000 0.421 158 T N -3.476 111.050 114.554 -0.047 0.000 2.883 158 T HA 0.355 4.718 4.350 0.022 0.000 0.296 158 T C 0.584 175.205 174.700 -0.132 0.000 1.117 158 T CA -0.823 61.223 62.100 -0.090 0.000 1.006 158 T CB 2.201 71.018 68.868 -0.085 0.000 1.191 158 T HN 0.646 nan 8.240 nan 0.000 0.508 159 R N 0.719 121.093 120.500 -0.210 0.000 2.113 159 R HA -0.172 4.181 4.340 0.022 0.000 0.244 159 R C 2.413 178.450 176.300 -0.438 0.000 1.142 159 R CA 2.576 58.436 56.100 -0.401 0.000 0.953 159 R CB -0.825 29.159 30.300 -0.526 0.000 0.860 159 R HN 0.815 nan 8.270 nan 0.000 0.438 160 S N -0.627 114.909 115.700 -0.273 0.000 2.383 160 S HA -0.168 4.315 4.470 0.022 0.000 0.229 160 S C 2.054 176.641 174.600 -0.022 0.000 1.030 160 S CA 1.682 59.798 58.200 -0.140 0.000 1.002 160 S CB -0.789 62.351 63.200 -0.099 0.000 0.829 160 S HN 0.637 nan 8.310 nan 0.000 0.467 161 T N -0.484 114.052 114.554 -0.030 0.000 2.985 161 T HA 0.148 4.511 4.350 0.022 0.000 0.266 161 T C 1.756 176.509 174.700 0.087 0.000 1.076 161 T CA 0.765 62.880 62.100 0.025 0.000 1.135 161 T CB -0.732 68.133 68.868 -0.005 0.000 0.890 161 T HN 0.230 nan 8.240 nan 0.000 0.480 162 V N 0.490 120.440 119.914 0.060 0.000 2.295 162 V HA -0.118 4.015 4.120 0.022 0.000 0.246 162 V C 2.513 178.752 176.094 0.241 0.000 1.049 162 V CA 1.502 63.871 62.300 0.115 0.000 1.024 162 V CB -0.900 30.974 31.823 0.086 0.000 0.648 162 V HN 0.390 nan 8.190 nan 0.000 0.447 163 Y N 0.104 120.424 120.300 0.033 0.000 2.242 163 Y HA -0.171 4.393 4.550 0.023 0.000 0.291 163 Y C 2.620 178.549 175.900 0.048 0.000 1.137 163 Y CA 1.393 59.513 58.100 0.032 0.000 1.181 163 Y CB -1.217 37.266 38.460 0.038 0.000 0.989 163 Y HN 0.433 nan 8.280 nan 0.000 0.527 164 H N 0.194 119.345 119.070 0.135 0.000 2.319 164 H HA -0.171 4.398 4.556 0.021 0.000 0.297 164 H C 2.056 177.388 175.328 0.006 0.000 1.097 164 H CA 2.395 58.470 56.048 0.045 0.000 1.285 164 H CB 0.013 29.784 29.762 0.015 0.000 1.368 164 H HN 0.336 nan 8.280 nan 0.000 0.495 165 Q N -0.618 119.202 119.800 0.033 0.000 2.084 165 Q HA -0.112 4.241 4.340 0.022 0.000 0.202 165 Q C 2.562 178.501 176.000 -0.100 0.000 0.978 165 Q CA 1.183 56.947 55.803 -0.066 0.000 0.844 165 Q CB -0.169 28.567 28.738 -0.003 0.000 0.898 165 Q HN 0.613 nan 8.270 nan 0.000 0.426 166 A N 0.840 123.626 122.820 -0.057 0.000 1.930 166 A HA -0.117 4.216 4.320 0.022 0.000 0.217 166 A C 2.099 179.622 177.584 -0.102 0.000 1.175 166 A CA 0.863 52.846 52.037 -0.089 0.000 0.627 166 A CB -0.562 18.377 19.000 -0.102 0.000 0.815 166 A HN 0.250 nan 8.150 nan 0.000 0.443 167 L N -0.546 120.616 121.223 -0.102 0.000 2.046 167 L HA -0.185 4.168 4.340 0.022 0.000 0.208 167 L C 2.456 179.202 176.870 -0.206 0.000 1.077 167 L CA 1.270 56.038 54.840 -0.120 0.000 0.747 167 L CB -0.499 41.509 42.059 -0.085 0.000 0.896 167 L HN 0.378 nan 8.230 nan 0.000 0.432 168 I N -0.341 120.058 120.570 -0.285 0.000 2.163 168 I HA -0.347 3.836 4.170 0.022 0.000 0.243 168 I C 2.425 178.412 176.117 -0.216 0.000 1.085 168 I CA 1.474 62.587 61.300 -0.312 0.000 1.347 168 I CB -0.314 37.474 38.000 -0.352 0.000 1.044 168 I HN 0.214 nan 8.210 nan 0.000 0.408 169 L N 0.490 121.615 121.223 -0.163 0.000 2.079 169 L HA -0.222 4.131 4.340 0.022 0.000 0.210 169 L C 2.748 179.555 176.870 -0.105 0.000 1.081 169 L CA 1.340 56.107 54.840 -0.122 0.000 0.752 169 L CB -0.746 41.254 42.059 -0.099 0.000 0.896 169 L HN 0.271 nan 8.230 nan 0.000 0.433 170 A N -0.343 122.430 122.820 -0.078 0.000 2.121 170 A HA -0.065 4.268 4.320 0.022 0.000 0.218 170 A C 2.103 179.695 177.584 0.014 0.000 1.154 170 A CA 0.999 53.029 52.037 -0.013 0.000 0.679 170 A CB -0.459 18.564 19.000 0.038 0.000 0.795 170 A HN 0.417 nan 8.150 nan 0.000 0.458 171 L N -0.575 120.617 121.223 -0.051 0.000 2.591 171 L HA 0.080 4.433 4.340 0.022 0.000 0.228 171 L C 1.879 178.744 176.870 -0.009 0.000 1.133 171 L CA -0.053 54.820 54.840 0.056 0.000 0.880 171 L CB -0.316 41.615 42.059 -0.213 0.000 1.033 171 L HN 0.361 nan 8.230 nan 0.000 0.450 172 I N 1.064 121.529 120.570 -0.175 0.000 2.145 172 I HA -0.274 3.909 4.170 0.022 0.000 0.244 172 I C -0.340 175.463 176.117 -0.524 0.000 1.075 172 I CA 1.830 62.956 61.300 -0.291 0.000 1.332 172 I CB -1.254 36.566 38.000 -0.299 0.000 1.033 172 I HN 0.249 nan 8.210 nan 0.000 0.410 173 P HA -0.144 nan 4.420 nan 0.000 0.220 173 P C 1.266 178.239 177.300 -0.545 0.000 1.148 173 P CA 1.545 64.047 63.100 -0.997 0.000 0.803 173 P CB -0.075 31.003 31.700 -1.037 0.000 0.782 174 F N -1.911 118.057 119.950 0.030 0.000 2.530 174 F HA 0.141 4.681 4.527 0.021 0.000 0.292 174 F C 2.137 178.107 175.800 0.284 0.000 1.109 174 F CA 0.315 58.427 58.000 0.187 0.000 1.450 174 F CB -1.160 37.984 39.000 0.239 0.000 1.114 174 F HN -0.201 nan 8.300 nan 0.000 0.560 175 I N 0.245 121.037 120.570 0.370 0.000 2.315 175 I HA -0.221 3.962 4.170 0.022 0.000 0.248 175 I C 0.406 176.662 176.117 0.232 0.000 1.117 175 I CA 1.293 62.769 61.300 0.293 0.000 1.404 175 I CB -0.295 37.748 38.000 0.071 0.000 1.071 175 I HN 0.120 nan 8.210 nan 0.000 0.419 176 N N 1.072 119.889 118.700 0.195 0.000 2.757 176 N HA 0.169 4.922 4.740 0.022 0.000 0.296 176 N C -2.018 173.648 175.510 0.259 0.000 1.874 176 N CA -0.906 52.301 53.050 0.262 0.000 0.885 176 N CB 0.671 39.433 38.487 0.458 0.000 1.242 176 N HN 0.108 nan 8.380 nan 0.000 0.488 177 P HA -0.165 nan 4.420 nan 0.000 0.217 177 P C 0.795 178.151 177.300 0.093 0.000 1.148 177 P CA 1.523 64.712 63.100 0.149 0.000 0.828 177 P CB 0.400 32.183 31.700 0.138 0.000 0.783 178 E N -1.194 119.001 120.200 -0.008 0.000 2.268 178 E HA -0.180 4.183 4.350 0.022 0.000 0.195 178 E C 1.755 178.236 176.600 -0.198 0.000 0.995 178 E CA 1.122 57.442 56.400 -0.133 0.000 0.836 178 E CB -1.250 28.304 29.700 -0.243 0.000 0.763 178 E HN 0.475 nan 8.360 nan 0.000 0.491 179 H N -1.203 117.891 119.070 0.039 0.000 2.563 179 H HA 0.135 4.705 4.556 0.022 0.000 0.264 179 H C -0.123 174.942 175.328 -0.439 0.000 0.957 179 H CA 0.477 56.424 56.048 -0.168 0.000 1.173 179 H CB 0.255 29.904 29.762 -0.188 0.000 1.420 179 H HN 0.210 nan 8.280 nan 0.000 0.551 180 Y N 0.939 121.275 120.300 0.060 0.000 2.658 180 Y HA 0.312 4.875 4.550 0.022 0.000 0.362 180 Y C -2.318 173.576 175.900 -0.009 0.000 1.017 180 Y CA -2.796 55.308 58.100 0.006 0.000 1.134 180 Y CB 0.798 39.228 38.460 -0.050 0.000 1.144 180 Y HN -0.036 nan 8.280 nan 0.000 0.655 181 P HA 0.078 nan 4.420 nan 0.000 0.265 181 P C -0.055 177.280 177.300 0.059 0.000 1.193 181 P CA 0.334 63.464 63.100 0.050 0.000 0.765 181 P CB 0.991 32.702 31.700 0.018 0.000 0.823 182 S N 0.000 115.735 115.700 0.059 0.000 2.498 182 S HA 0.000 4.483 4.470 0.022 0.000 0.327 182 S CA 0.000 58.235 58.200 0.059 0.000 1.107 182 S CB 0.000 63.247 63.200 0.078 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517