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 1v8m_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RELAEETGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEAHPDEDEA IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLRG 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.235 176.300 -0.109 0.000 0.893 11 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 11 R CB 0.000 30.230 30.300 -0.117 0.000 0.687 12 T N 0.962 115.447 114.554 -0.114 0.000 2.829 12 T HA 0.470 4.821 4.350 0.000 0.000 0.282 12 T C -0.407 174.207 174.700 -0.143 0.000 0.990 12 T CA -0.419 61.662 62.100 -0.032 0.000 1.028 12 T CB 0.794 69.674 68.868 0.020 0.000 0.951 12 T HN 0.294 nan 8.240 nan 0.000 0.460 13 Y N 2.324 122.648 120.300 0.040 0.000 2.308 13 Y HA 0.440 4.990 4.550 0.001 0.000 0.329 13 Y C 1.071 177.009 175.900 0.064 0.000 1.111 13 Y CA -1.185 56.944 58.100 0.049 0.000 1.179 13 Y CB 1.242 39.718 38.460 0.027 0.000 1.201 13 Y HN 0.543 nan 8.280 nan 0.000 0.483 14 L N 2.507 123.850 121.223 0.200 0.000 2.515 14 L HA 0.180 4.520 4.340 0.000 0.000 0.223 14 L C -0.789 176.247 176.870 0.278 0.000 1.079 14 L CA 0.125 55.075 54.840 0.184 0.000 0.857 14 L CB 0.449 42.589 42.059 0.135 0.000 1.050 14 L HN 0.582 nan 8.230 nan 0.000 0.476 15 Y N 0.252 120.636 120.300 0.141 0.000 2.424 15 Y HA 0.426 4.976 4.550 -0.000 0.000 0.323 15 Y C -1.181 174.801 175.900 0.136 0.000 1.174 15 Y CA -1.275 56.893 58.100 0.114 0.000 1.060 15 Y CB 1.172 39.684 38.460 0.087 0.000 1.314 15 Y HN -0.133 nan 8.280 nan 0.000 0.439 16 R N 4.127 124.264 120.500 -0.604 0.000 2.360 16 R HA 0.692 5.032 4.340 0.000 0.000 0.318 16 R C -0.124 175.629 176.300 -0.912 0.000 0.950 16 R CA -0.516 55.265 56.100 -0.533 0.000 0.837 16 R CB 1.666 31.785 30.300 -0.302 0.000 1.165 16 R HN 0.879 nan 8.270 nan 0.000 0.458 17 G N 0.761 109.130 108.800 -0.719 0.000 3.209 17 G HA2 0.223 4.184 3.960 0.000 0.000 0.236 17 G HA3 0.223 4.184 3.960 0.000 0.000 0.236 17 G C 0.222 175.035 174.900 -0.144 0.000 1.329 17 G CA -0.486 44.355 45.100 -0.432 0.000 1.015 17 G HN 0.435 nan 8.290 nan 0.000 0.571 18 R N -0.911 119.571 120.500 -0.030 0.000 2.055 18 R HA 0.024 4.365 4.340 0.000 0.000 0.228 18 R C 2.132 178.398 176.300 -0.057 0.000 1.143 18 R CA 1.800 57.882 56.100 -0.030 0.000 0.945 18 R CB -0.365 29.939 30.300 0.007 0.000 0.841 18 R HN 0.567 nan 8.270 nan 0.000 0.429 19 I N -1.241 119.295 120.570 -0.056 0.000 3.974 19 I HA 0.293 4.463 4.170 0.000 0.000 0.334 19 I C -0.894 175.090 176.117 -0.222 0.000 1.437 19 I CA -0.512 60.685 61.300 -0.171 0.000 1.113 19 I CB 0.487 38.368 38.000 -0.199 0.000 1.063 19 I HN -0.074 nan 8.210 nan 0.000 0.400 20 L N -2.122 119.069 121.223 -0.053 0.000 2.869 20 L HA 0.652 4.993 4.340 0.000 0.000 0.265 20 L C -2.048 174.874 176.870 0.085 0.000 1.011 20 L CA -0.817 54.047 54.840 0.041 0.000 0.913 20 L CB 1.112 43.262 42.059 0.151 0.000 1.490 20 L HN -0.078 nan 8.230 nan 0.000 0.410 21 N N 1.080 119.865 118.700 0.142 0.000 2.240 21 N HA 0.727 5.467 4.740 0.000 0.000 0.302 21 N C -1.783 173.883 175.510 0.260 0.000 1.106 21 N CA -0.376 52.786 53.050 0.185 0.000 0.778 21 N CB 2.879 41.517 38.487 0.252 0.000 1.431 21 N HN 0.822 nan 8.380 nan 0.000 0.479 22 L N 1.454 122.860 121.223 0.306 0.000 2.287 22 L HA 0.834 5.174 4.340 0.000 0.000 0.287 22 L C -0.667 176.273 176.870 0.117 0.000 1.022 22 L CA -0.439 54.538 54.840 0.227 0.000 0.814 22 L CB 0.790 43.001 42.059 0.253 0.000 1.217 22 L HN 0.710 nan 8.230 nan 0.000 0.420 23 A N 4.526 127.333 122.820 -0.021 0.000 2.485 23 A HA 0.904 5.224 4.320 0.000 0.000 0.292 23 A C -1.896 175.625 177.584 -0.104 0.000 1.147 23 A CA -0.592 51.312 52.037 -0.222 0.000 0.750 23 A CB 1.419 20.022 19.000 -0.663 0.000 1.331 23 A HN 0.556 nan 8.150 nan 0.000 0.419 24 L N 0.491 121.642 121.223 -0.121 0.000 2.385 24 L HA 0.583 4.923 4.340 0.000 0.000 0.273 24 L C -0.198 176.650 176.870 -0.036 0.000 0.990 24 L CA 0.072 54.891 54.840 -0.035 0.000 0.821 24 L CB 1.872 43.923 42.059 -0.013 0.000 1.279 24 L HN 0.837 nan 8.230 nan 0.000 0.412 25 E N 2.108 122.327 120.200 0.032 0.000 2.437 25 E HA 0.510 4.860 4.350 0.000 0.000 0.238 25 E C 0.529 177.201 176.600 0.121 0.000 0.969 25 E CA 0.378 56.811 56.400 0.054 0.000 0.759 25 E CB 0.589 30.320 29.700 0.051 0.000 1.283 25 E HN 0.766 nan 8.360 nan 0.000 0.416 26 G N 4.305 113.142 108.800 0.061 0.000 2.609 26 G HA2 -0.379 3.582 3.960 0.000 0.000 0.288 26 G HA3 -0.379 3.582 3.960 0.000 0.000 0.288 26 G C 0.749 175.641 174.900 -0.013 0.000 1.211 26 G CA 0.363 45.487 45.100 0.040 0.000 0.963 26 G HN 0.509 nan 8.290 nan 0.000 0.541 27 R N 0.574 121.015 120.500 -0.099 0.000 2.397 27 R HA 0.241 4.581 4.340 0.000 0.000 0.241 27 R C -0.282 175.876 176.300 -0.237 0.000 0.914 27 R CA 0.053 56.037 56.100 -0.193 0.000 1.071 27 R CB 0.055 30.188 30.300 -0.279 0.000 1.116 27 R HN 0.481 nan 8.270 nan 0.000 0.524 28 Y N 1.909 122.207 120.300 -0.004 0.000 2.365 28 Y HA 0.215 4.765 4.550 0.000 0.000 0.340 28 Y C -0.032 175.873 175.900 0.008 0.000 1.016 28 Y CA -0.305 57.798 58.100 0.004 0.000 1.196 28 Y CB 1.015 39.475 38.460 -0.000 0.000 1.167 28 Y HN -0.073 nan 8.280 nan 0.000 0.509 29 E N 4.756 125.062 120.200 0.176 0.000 2.194 29 E HA 0.418 4.768 4.350 0.000 0.000 0.284 29 E C -0.850 175.857 176.600 0.179 0.000 1.035 29 E CA -0.172 56.307 56.400 0.131 0.000 0.836 29 E CB 0.995 30.754 29.700 0.099 0.000 1.070 29 E HN 0.506 nan 8.360 nan 0.000 0.401 30 I N 2.766 123.410 120.570 0.125 0.000 2.509 30 I HA 0.282 4.452 4.170 0.000 0.000 0.293 30 I C -0.705 175.483 176.117 0.118 0.000 1.020 30 I CA -1.153 60.211 61.300 0.107 0.000 1.088 30 I CB 1.997 40.008 38.000 0.019 0.000 1.267 30 I HN 0.213 nan 8.210 nan 0.000 0.430 31 V N 5.550 125.543 119.914 0.133 0.000 2.326 31 V HA 0.249 4.369 4.120 0.000 0.000 0.281 31 V C -0.096 176.049 176.094 0.084 0.000 1.015 31 V CA -0.716 61.675 62.300 0.151 0.000 0.823 31 V CB 1.147 33.122 31.823 0.254 0.000 1.009 31 V HN 0.685 nan 8.190 nan 0.000 0.436 32 E N 4.364 124.639 120.200 0.124 0.000 2.289 32 E HA 0.353 4.703 4.350 0.000 0.000 0.278 32 E C -0.601 176.095 176.600 0.160 0.000 1.032 32 E CA -0.212 56.263 56.400 0.124 0.000 0.854 32 E CB 1.042 30.833 29.700 0.151 0.000 1.046 32 E HN 0.618 nan 8.360 nan 0.000 0.409 33 H N 2.654 121.742 119.070 0.030 0.000 2.894 33 H HA 0.236 4.793 4.556 0.001 0.000 0.367 33 H C -0.806 174.538 175.328 0.026 0.000 1.144 33 H CA -0.774 55.292 56.048 0.030 0.000 1.180 33 H CB 1.195 30.962 29.762 0.008 0.000 1.758 33 H HN 0.365 nan 8.280 nan 0.000 0.541 34 K N 4.359 124.758 120.400 -0.002 0.000 2.440 34 K HA 0.093 4.413 4.320 0.000 0.000 0.270 34 K C -2.114 174.626 176.600 0.233 0.000 0.980 34 K CA -1.106 55.226 56.287 0.074 0.000 0.953 34 K CB 0.241 32.721 32.500 -0.034 0.000 0.925 34 K HN 0.437 nan 8.250 nan 0.000 0.497 35 P HA 0.110 nan 4.420 nan 0.000 0.274 35 P C -1.260 176.117 177.300 0.128 0.000 1.256 35 P CA -0.284 62.893 63.100 0.127 0.000 0.795 35 P CB 1.055 32.837 31.700 0.136 0.000 1.038 36 A N 0.088 122.974 122.820 0.111 0.000 2.530 36 A HA 0.767 5.087 4.320 0.000 0.000 0.288 36 A C -0.668 177.006 177.584 0.150 0.000 1.172 36 A CA -0.527 51.571 52.037 0.103 0.000 0.733 36 A CB 1.434 20.473 19.000 0.064 0.000 1.320 36 A HN 0.408 nan 8.150 nan 0.000 0.419 37 V N -3.560 116.431 119.914 0.128 0.000 3.040 37 V HA 1.011 5.131 4.120 0.000 0.000 0.312 37 V C -0.267 175.911 176.094 0.140 0.000 1.115 37 V CA -0.346 62.067 62.300 0.188 0.000 0.998 37 V CB 1.185 33.103 31.823 0.159 0.000 1.042 37 V HN 2.308 nan 8.190 nan 0.000 0.433 38 A N 1.873 124.804 122.820 0.184 0.000 2.486 38 A HA 0.902 5.222 4.320 0.000 0.000 0.300 38 A C -1.236 176.427 177.584 0.132 0.000 1.048 38 A CA -0.649 51.465 52.037 0.130 0.000 0.696 38 A CB 2.174 21.259 19.000 0.142 0.000 1.278 38 A HN 1.543 nan 8.150 nan 0.000 0.405 39 V N 2.957 122.903 119.914 0.054 0.000 2.483 39 V HA 0.385 4.505 4.120 0.000 0.000 0.297 39 V C -0.439 175.630 176.094 -0.043 0.000 1.027 39 V CA -0.180 62.133 62.300 0.022 0.000 0.855 39 V CB 1.371 33.185 31.823 -0.015 0.000 0.995 39 V HN 0.742 nan 8.190 nan 0.000 0.424 40 I N 4.273 124.809 120.570 -0.056 0.000 2.325 40 I HA 0.683 4.854 4.170 0.000 0.000 0.291 40 I C 0.442 176.527 176.117 -0.052 0.000 1.019 40 I CA -0.048 61.206 61.300 -0.076 0.000 1.302 40 I CB 1.409 39.370 38.000 -0.066 0.000 1.401 40 I HN 0.715 nan 8.210 nan 0.000 0.485 41 A N 7.400 130.167 122.820 -0.090 0.000 2.353 41 A HA 0.755 5.075 4.320 0.000 0.000 0.299 41 A C -1.337 176.281 177.584 0.057 0.000 1.089 41 A CA -0.434 51.594 52.037 -0.013 0.000 0.736 41 A CB 1.311 20.281 19.000 -0.049 0.000 1.195 41 A HN 0.583 nan 8.150 nan 0.000 0.447 42 L N 1.997 123.314 121.223 0.157 0.000 2.346 42 L HA 0.857 5.198 4.340 0.000 0.000 0.276 42 L C -0.116 176.891 176.870 0.227 0.000 1.006 42 L CA -0.253 54.711 54.840 0.208 0.000 0.817 42 L CB 1.576 43.751 42.059 0.192 0.000 1.272 42 L HN 0.783 nan 8.230 nan 0.000 0.421 43 R N 3.452 124.079 120.500 0.211 0.000 2.523 43 R HA 0.295 4.635 4.340 0.000 0.000 0.278 43 R C -0.937 175.320 176.300 -0.072 0.000 1.150 43 R CA -0.300 55.811 56.100 0.019 0.000 0.987 43 R CB 0.969 31.186 30.300 -0.138 0.000 1.232 43 R HN 0.799 nan 8.270 nan 0.000 0.424 44 E N 2.512 122.686 120.200 -0.044 0.000 2.389 44 E HA -0.258 4.092 4.350 0.000 0.000 0.243 44 E C 0.483 177.078 176.600 -0.009 0.000 1.154 44 E CA 0.870 57.242 56.400 -0.047 0.000 0.723 44 E CB -1.112 28.519 29.700 -0.114 0.000 1.261 44 E HN 1.157 nan 8.360 nan 0.000 0.390 45 G N -0.015 108.809 108.800 0.041 0.000 2.184 45 G HA2 -0.383 3.577 3.960 0.000 0.000 0.264 45 G HA3 -0.383 3.577 3.960 0.000 0.000 0.264 45 G C 0.207 175.120 174.900 0.021 0.000 0.975 45 G CA 0.758 45.891 45.100 0.055 0.000 0.642 45 G HN 0.310 nan 8.290 nan 0.000 0.536 46 R N -0.557 119.982 120.500 0.065 0.000 2.589 46 R HA 0.705 5.045 4.340 0.000 0.000 0.293 46 R C 0.016 176.484 176.300 0.280 0.000 0.963 46 R CA -0.796 55.406 56.100 0.170 0.000 0.905 46 R CB 1.628 32.078 30.300 0.249 0.000 1.144 46 R HN 0.304 nan 8.270 nan 0.000 0.459 47 M N 3.014 122.681 119.600 0.111 0.000 2.423 47 M HA 0.310 4.790 4.480 0.000 0.000 0.335 47 M C -0.856 175.183 176.300 -0.434 0.000 1.177 47 M CA -0.718 54.461 55.300 -0.201 0.000 1.038 47 M CB 1.259 33.506 32.600 -0.588 0.000 1.641 47 M HN 0.537 nan 8.290 nan 0.000 0.455 48 L N 5.352 126.096 121.223 -0.799 0.000 2.334 48 L HA 0.352 4.692 4.340 0.000 0.000 0.286 48 L C -1.529 174.890 176.870 -0.753 0.000 1.108 48 L CA -0.158 53.971 54.840 -1.185 0.000 0.875 48 L CB -0.251 40.941 42.059 -1.444 0.000 1.246 48 L HN 0.659 nan 8.230 nan 0.000 0.439 49 F N 3.615 123.388 119.950 -0.296 0.000 2.408 49 F HA 0.598 5.125 4.527 0.000 0.000 0.325 49 F C 0.351 176.062 175.800 -0.147 0.000 1.082 49 F CA -0.466 57.451 58.000 -0.137 0.000 1.032 49 F CB 1.636 40.616 39.000 -0.034 0.000 1.259 49 F HN 0.151 nan 8.300 nan 0.000 0.503 50 V N -0.525 119.471 119.914 0.137 0.000 3.007 50 V HA 0.772 4.893 4.120 0.000 0.000 0.311 50 V C -0.979 175.162 176.094 0.078 0.000 1.120 50 V CA -1.144 61.189 62.300 0.055 0.000 0.980 50 V CB 2.240 34.069 31.823 0.009 0.000 1.033 50 V HN 0.807 nan 8.190 nan 0.000 0.429 51 R N 2.112 122.641 120.500 0.048 0.000 2.725 51 R HA 0.776 5.116 4.340 0.000 0.000 0.277 51 R C -1.329 174.991 176.300 0.033 0.000 0.987 51 R CA -0.693 55.432 56.100 0.041 0.000 0.901 51 R CB 2.540 32.856 30.300 0.026 0.000 1.207 51 R HN 1.031 nan 8.270 nan 0.000 0.463 52 Q N 1.550 121.371 119.800 0.035 0.000 2.575 52 Q HA 0.393 4.733 4.340 0.000 0.000 0.290 52 Q C -1.052 174.968 176.000 0.032 0.000 0.963 52 Q CA -1.151 54.671 55.803 0.031 0.000 0.783 52 Q CB 1.294 30.052 28.738 0.034 0.000 1.467 52 Q HN 0.219 nan 8.270 nan 0.000 0.402 53 M N 1.941 121.558 119.600 0.029 0.000 2.303 53 M HA 0.202 4.683 4.480 0.000 0.000 0.350 53 M C -0.469 175.852 176.300 0.035 0.000 1.518 53 M CA 0.564 55.881 55.300 0.028 0.000 1.070 53 M CB -0.490 32.125 32.600 0.025 0.000 1.910 53 M HN 0.505 nan 8.290 nan 0.000 0.458 54 R N 4.889 125.411 120.500 0.037 0.000 2.335 54 R HA 0.300 4.640 4.340 0.000 0.000 0.302 54 R C -1.892 174.433 176.300 0.042 0.000 1.147 54 R CA -1.841 54.287 56.100 0.046 0.000 1.111 54 R CB 0.410 30.742 30.300 0.053 0.000 1.122 54 R HN 0.351 nan 8.270 nan 0.000 0.557 55 P HA -0.186 nan 4.420 nan 0.000 0.216 55 P C 1.115 178.438 177.300 0.038 0.000 1.150 55 P CA 1.437 64.558 63.100 0.035 0.000 0.843 55 P CB 0.390 32.111 31.700 0.035 0.000 0.787 56 A N -0.676 122.174 122.820 0.049 0.000 1.972 56 A HA -0.142 4.178 4.320 0.000 0.000 0.219 56 A C 2.069 179.680 177.584 0.044 0.000 1.169 56 A CA 2.275 54.343 52.037 0.052 0.000 0.635 56 A CB -1.406 17.638 19.000 0.073 0.000 0.810 56 A HN 0.253 nan 8.150 nan 0.000 0.446 57 V N -5.197 114.743 119.914 0.044 0.000 3.645 57 V HA 0.560 4.680 4.120 0.000 0.000 0.275 57 V C 1.358 177.469 176.094 0.028 0.000 1.356 57 V CA 0.782 63.105 62.300 0.038 0.000 1.051 57 V CB -0.576 31.275 31.823 0.046 0.000 0.828 57 V HN 1.523 nan 8.190 nan 0.000 0.441 58 G N 1.359 110.174 108.800 0.026 0.000 2.147 58 G HA2 -0.151 3.809 3.960 0.000 0.000 0.244 58 G HA3 -0.151 3.809 3.960 0.000 0.000 0.244 58 G C -0.321 174.589 174.900 0.017 0.000 1.005 58 G CA 0.882 45.994 45.100 0.019 0.000 0.713 58 G HN 1.626 nan 8.290 nan 0.000 0.515 59 L N -4.995 116.240 121.223 0.020 0.000 2.892 59 L HA 0.973 5.313 4.340 0.000 0.000 0.269 59 L C -0.279 176.603 176.870 0.020 0.000 1.058 59 L CA -1.114 53.736 54.840 0.015 0.000 0.923 59 L CB 1.024 43.089 42.059 0.010 0.000 1.518 59 L HN 1.167 nan 8.230 nan 0.000 0.402 60 A N 1.203 124.031 122.820 0.014 0.000 2.511 60 A HA 0.835 5.155 4.320 0.000 0.000 0.340 60 A C -2.492 175.099 177.584 0.011 0.000 1.396 60 A CA -1.382 50.666 52.037 0.018 0.000 0.887 60 A CB -0.431 18.577 19.000 0.015 0.000 1.145 60 A HN 0.612 nan 8.150 nan 0.000 0.497 61 P HA 0.180 nan 4.420 nan 0.000 0.274 61 P C -0.425 176.890 177.300 0.024 0.000 1.246 61 P CA -0.408 62.704 63.100 0.020 0.000 0.795 61 P CB 0.887 32.624 31.700 0.062 0.000 1.006 62 L N 1.548 122.764 121.223 -0.011 0.000 2.315 62 L HA 0.201 4.542 4.340 0.000 0.000 0.283 62 L C 0.519 177.515 176.870 0.211 0.000 1.089 62 L CA 0.623 55.469 54.840 0.011 0.000 0.833 62 L CB -0.577 41.343 42.059 -0.231 0.000 1.170 62 L HN 0.377 nan 8.230 nan 0.000 0.442 63 E N 4.803 125.143 120.200 0.233 0.000 2.412 63 E HA 0.632 4.983 4.350 0.000 0.000 0.255 63 E C -0.958 175.815 176.600 0.288 0.000 0.933 63 E CA -0.985 55.566 56.400 0.252 0.000 0.823 63 E CB 2.015 31.807 29.700 0.154 0.000 1.352 63 E HN 0.570 nan 8.360 nan 0.000 0.406 64 I N -2.935 117.731 120.570 0.160 0.000 2.957 64 I HA 0.548 4.718 4.170 0.000 0.000 0.310 64 I C -2.706 173.416 176.117 0.008 0.000 1.063 64 I CA -3.116 58.202 61.300 0.030 0.000 1.033 64 I CB 1.656 39.634 38.000 -0.036 0.000 1.230 64 I HN 0.101 nan 8.210 nan 0.000 0.447 65 P HA 0.152 nan 4.420 nan 0.000 0.260 65 P C -0.833 176.469 177.300 0.004 0.000 1.172 65 P CA 0.534 63.613 63.100 -0.036 0.000 0.760 65 P CB 0.394 32.049 31.700 -0.075 0.000 0.773 66 A N 2.669 125.502 122.820 0.021 0.000 2.601 66 A HA 0.870 5.190 4.320 0.000 0.000 0.291 66 A C -0.621 176.988 177.584 0.042 0.000 1.075 66 A CA 0.002 52.066 52.037 0.044 0.000 0.671 66 A CB 1.618 20.660 19.000 0.071 0.000 1.277 66 A HN 0.650 nan 8.150 nan 0.000 0.417 67 G N -0.778 108.051 108.800 0.050 0.000 2.495 67 G HA2 0.560 4.520 3.960 0.000 0.000 0.294 67 G HA3 0.560 4.520 3.960 0.000 0.000 0.294 67 G C -1.483 173.453 174.900 0.061 0.000 1.397 67 G CA -0.787 44.342 45.100 0.049 0.000 0.790 67 G HN 0.861 nan 8.290 nan 0.000 0.486 68 L N 0.522 121.780 121.223 0.060 0.000 2.395 68 L HA 0.451 4.792 4.340 0.000 0.000 0.269 68 L C 0.377 177.265 176.870 0.029 0.000 1.133 68 L CA -0.655 54.224 54.840 0.064 0.000 0.812 68 L CB 1.220 43.309 42.059 0.050 0.000 1.125 68 L HN 0.331 nan 8.230 nan 0.000 0.452 69 I N 2.588 123.175 120.570 0.029 0.000 2.471 69 I HA 0.038 4.208 4.170 0.000 0.000 0.286 69 I C 0.531 176.640 176.117 -0.013 0.000 1.079 69 I CA -0.220 61.078 61.300 -0.003 0.000 1.398 69 I CB 0.497 38.490 38.000 -0.012 0.000 1.403 69 I HN 0.539 nan 8.210 nan 0.000 0.530 70 E N 7.636 127.821 120.200 -0.025 0.000 2.318 70 E HA 0.323 4.673 4.350 0.000 0.000 0.265 70 E C -2.209 174.372 176.600 -0.031 0.000 1.069 70 E CA -2.077 54.307 56.400 -0.026 0.000 0.893 70 E CB 0.274 29.958 29.700 -0.027 0.000 1.076 70 E HN 0.260 nan 8.360 nan 0.000 0.414 71 P HA 0.011 nan 4.420 nan 0.000 0.262 71 P C 0.610 177.890 177.300 -0.033 0.000 1.182 71 P CA 1.199 64.281 63.100 -0.030 0.000 0.761 71 P CB 0.325 32.008 31.700 -0.029 0.000 0.795 72 G N 1.660 110.439 108.800 -0.035 0.000 2.195 72 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 72 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 72 G C 0.021 174.894 174.900 -0.044 0.000 0.984 72 G CA -0.278 44.800 45.100 -0.037 0.000 0.633 72 G HN 0.550 nan 8.290 nan 0.000 0.525 73 E N 1.092 121.262 120.200 -0.050 0.000 2.214 73 E HA 0.507 4.857 4.350 0.000 0.000 0.274 73 E C -0.451 176.103 176.600 -0.077 0.000 0.977 73 E CA -0.357 56.005 56.400 -0.063 0.000 0.827 73 E CB 1.092 30.754 29.700 -0.064 0.000 1.130 73 E HN 0.462 nan 8.360 nan 0.000 0.394 74 D N 1.263 121.606 120.400 -0.094 0.000 2.384 74 D HA 0.216 4.857 4.640 0.000 0.000 0.250 74 D C -2.162 174.053 176.300 -0.142 0.000 1.029 74 D CA -1.978 51.950 54.000 -0.119 0.000 0.990 74 D CB 0.552 41.287 40.800 -0.109 0.000 1.175 74 D HN -0.019 nan 8.370 nan 0.000 0.532 75 P HA -0.172 nan 4.420 nan 0.000 0.216 75 P C 1.573 178.777 177.300 -0.161 0.000 1.157 75 P CA 0.840 63.862 63.100 -0.130 0.000 0.880 75 P CB 0.039 31.610 31.700 -0.216 0.000 0.791 76 L N 0.178 121.301 121.223 -0.167 0.000 2.042 76 L HA -0.195 4.145 4.340 0.000 0.000 0.210 76 L C 1.976 178.616 176.870 -0.382 0.000 1.076 76 L CA 1.953 56.519 54.840 -0.457 0.000 0.749 76 L CB -1.312 40.649 42.059 -0.165 0.000 0.893 76 L HN -0.030 nan 8.230 nan 0.000 0.432 77 E N -0.402 119.666 120.200 -0.220 0.000 2.072 77 E HA -0.163 4.187 4.350 0.000 0.000 0.191 77 E C 2.182 178.683 176.600 -0.165 0.000 0.985 77 E CA 1.079 57.380 56.400 -0.166 0.000 0.801 77 E CB -0.359 29.273 29.700 -0.113 0.000 0.750 77 E HN 0.656 nan 8.360 nan 0.000 0.452 78 A N 1.470 124.193 122.820 -0.160 0.000 1.930 78 A HA -0.050 4.271 4.320 0.000 0.000 0.217 78 A C 2.376 179.870 177.584 -0.151 0.000 1.175 78 A CA 1.467 53.432 52.037 -0.120 0.000 0.627 78 A CB -0.541 18.412 19.000 -0.079 0.000 0.815 78 A HN 0.281 nan 8.150 nan 0.000 0.443 79 A N 0.058 122.715 122.820 -0.271 0.000 1.902 79 A HA -0.162 4.158 4.320 0.000 0.000 0.217 79 A C 2.240 179.678 177.584 -0.243 0.000 1.181 79 A CA 1.538 53.381 52.037 -0.323 0.000 0.623 79 A CB -0.445 18.078 19.000 -0.793 0.000 0.818 79 A HN 0.552 nan 8.150 nan 0.000 0.443 80 R N -1.005 119.345 120.500 -0.250 0.000 2.081 80 R HA -0.106 4.234 4.340 0.000 0.000 0.235 80 R C 2.543 178.778 176.300 -0.108 0.000 1.131 80 R CA 1.556 57.558 56.100 -0.163 0.000 0.960 80 R CB -0.316 29.896 30.300 -0.147 0.000 0.856 80 R HN 0.595 nan 8.270 nan 0.000 0.436 81 R N 0.961 121.400 120.500 -0.101 0.000 2.066 81 R HA -0.130 4.210 4.340 0.000 0.000 0.232 81 R C 1.816 178.083 176.300 -0.055 0.000 1.131 81 R CA 1.395 57.455 56.100 -0.068 0.000 0.955 81 R CB 0.052 30.316 30.300 -0.061 0.000 0.851 81 R HN 0.122 nan 8.270 nan 0.000 0.432 82 E N 0.813 120.977 120.200 -0.060 0.000 2.077 82 E HA -0.209 4.142 4.350 0.000 0.000 0.193 82 E C 1.989 178.563 176.600 -0.044 0.000 0.989 82 E CA 0.928 57.303 56.400 -0.041 0.000 0.800 82 E CB -0.316 29.364 29.700 -0.032 0.000 0.746 82 E HN 0.267 nan 8.360 nan 0.000 0.452 83 L N 0.864 122.051 121.223 -0.060 0.000 2.046 83 L HA -0.102 4.238 4.340 0.000 0.000 0.208 83 L C 2.205 179.051 176.870 -0.041 0.000 1.077 83 L CA 2.055 56.861 54.840 -0.056 0.000 0.747 83 L CB -0.652 41.368 42.059 -0.065 0.000 0.896 83 L HN 0.042 nan 8.230 nan 0.000 0.432 84 A N -0.714 122.082 122.820 -0.040 0.000 1.877 84 A HA -0.207 4.113 4.320 0.000 0.000 0.216 84 A C 2.154 179.726 177.584 -0.019 0.000 1.186 84 A CA 1.805 53.827 52.037 -0.027 0.000 0.620 84 A CB -0.649 18.333 19.000 -0.030 0.000 0.822 84 A HN 0.606 nan 8.150 nan 0.000 0.443 85 E N -0.326 119.861 120.200 -0.022 0.000 2.106 85 E HA -0.160 4.191 4.350 0.000 0.000 0.192 85 E C 1.845 178.438 176.600 -0.011 0.000 0.984 85 E CA 1.242 57.634 56.400 -0.014 0.000 0.806 85 E CB -0.140 29.552 29.700 -0.014 0.000 0.750 85 E HN 0.730 nan 8.360 nan 0.000 0.458 86 E N -0.281 119.908 120.200 -0.017 0.000 2.318 86 E HA -0.049 4.302 4.350 0.000 0.000 0.193 86 E C 1.704 178.290 176.600 -0.022 0.000 0.998 86 E CA 1.379 57.768 56.400 -0.018 0.000 0.859 86 E CB 0.405 30.091 29.700 -0.023 0.000 0.812 86 E HN 0.253 nan 8.360 nan 0.000 0.492 87 T N -4.308 110.232 114.554 -0.024 0.000 3.016 87 T HA 0.280 4.630 4.350 0.000 0.000 0.271 87 T C 1.395 176.099 174.700 0.008 0.000 0.968 87 T CA 0.371 62.462 62.100 -0.015 0.000 0.891 87 T CB 0.950 69.793 68.868 -0.042 0.000 1.149 87 T HN 0.167 nan 8.240 nan 0.000 0.524 88 G N 1.667 110.467 108.800 0.001 0.000 2.160 88 G HA2 -0.188 3.772 3.960 0.000 0.000 0.251 88 G HA3 -0.188 3.772 3.960 0.000 0.000 0.251 88 G C -0.186 174.721 174.900 0.012 0.000 1.008 88 G CA 0.570 45.673 45.100 0.005 0.000 0.724 88 G HN 0.683 nan 8.290 nan 0.000 0.514 89 L N 0.104 121.334 121.223 0.012 0.000 2.319 89 L HA 0.835 5.176 4.340 0.000 0.000 0.267 89 L C 0.634 177.505 176.870 0.003 0.000 1.011 89 L CA -0.430 54.423 54.840 0.021 0.000 0.818 89 L CB 2.236 44.326 42.059 0.051 0.000 1.316 89 L HN 0.405 nan 8.230 nan 0.000 0.432 90 S N -0.202 115.502 115.700 0.006 0.000 2.667 90 S HA 1.008 5.478 4.470 0.000 0.000 0.292 90 S C -0.533 174.068 174.600 0.003 0.000 1.126 90 S CA -0.255 57.940 58.200 -0.008 0.000 0.881 90 S CB 2.539 65.732 63.200 -0.011 0.000 1.132 90 S HN 0.979 nan 8.310 nan 0.000 0.492 91 G N -0.064 108.732 108.800 -0.007 0.000 2.430 91 G HA2 0.459 4.419 3.960 0.000 0.000 0.300 91 G HA3 0.459 4.419 3.960 0.000 0.000 0.300 91 G C -2.357 172.541 174.900 -0.002 0.000 1.330 91 G CA -0.800 44.303 45.100 0.006 0.000 0.813 91 G HN 0.631 nan 8.290 nan 0.000 0.487 92 D N 1.297 121.703 120.400 0.010 0.000 2.347 92 D HA 0.377 5.017 4.640 0.000 0.000 0.235 92 D C 0.275 176.589 176.300 0.022 0.000 1.149 92 D CA 0.205 54.212 54.000 0.012 0.000 0.850 92 D CB 1.543 42.354 40.800 0.018 0.000 1.061 92 D HN 0.214 nan 8.370 nan 0.000 0.487 93 L N 1.739 122.974 121.223 0.019 0.000 2.334 93 L HA 0.391 4.731 4.340 0.000 0.000 0.277 93 L C 0.644 177.601 176.870 0.144 0.000 1.075 93 L CA -0.234 54.645 54.840 0.064 0.000 0.804 93 L CB 1.203 43.248 42.059 -0.023 0.000 1.174 93 L HN 0.120 nan 8.230 nan 0.000 0.438 94 T N 1.029 115.695 114.554 0.186 0.000 2.879 94 T HA 0.232 4.582 4.350 0.000 0.000 0.290 94 T C -0.885 173.865 174.700 0.084 0.000 0.993 94 T CA -0.421 61.758 62.100 0.130 0.000 0.975 94 T CB 0.859 69.735 68.868 0.014 0.000 0.981 94 T HN 0.269 nan 8.240 nan 0.000 0.439 95 Y N 4.137 124.370 120.300 -0.112 0.000 2.465 95 Y HA 0.297 4.847 4.550 0.000 0.000 0.331 95 Y C 0.350 175.936 175.900 -0.524 0.000 1.102 95 Y CA -0.437 57.293 58.100 -0.617 0.000 1.358 95 Y CB 0.225 38.392 38.460 -0.488 0.000 1.213 95 Y HN 0.658 nan 8.280 nan 0.000 0.525 96 L N 5.975 126.343 121.223 -1.425 0.000 2.356 96 L HA 0.280 4.621 4.340 0.000 0.000 0.193 96 L C -0.494 175.526 176.870 -1.417 0.000 1.087 96 L CA 0.247 54.250 54.840 -1.394 0.000 0.817 96 L CB 0.023 40.988 42.059 -1.823 0.000 1.035 96 L HN 0.675 nan 8.230 nan 0.000 0.482 97 F N -2.919 116.373 119.950 -1.097 0.000 2.978 97 F HA 0.526 5.053 4.527 0.000 0.000 0.324 97 F C -0.789 174.793 175.800 -0.363 0.000 1.157 97 F CA -1.143 56.471 58.000 -0.643 0.000 0.879 97 F CB 0.975 39.800 39.000 -0.290 0.000 1.364 97 F HN -0.174 nan 8.300 nan 0.000 0.465 98 S N -0.059 115.751 115.700 0.183 0.000 2.627 98 S HA 0.915 5.385 4.470 0.000 0.000 0.283 98 S C -1.686 172.919 174.600 0.008 0.000 1.127 98 S CA -0.674 57.514 58.200 -0.021 0.000 0.863 98 S CB 2.515 65.543 63.200 -0.286 0.000 1.121 98 S HN 1.681 nan 8.310 nan 0.000 0.479 99 Y N -1.873 118.266 120.300 -0.267 0.000 2.592 99 Y HA 0.757 5.307 4.550 0.001 0.000 0.334 99 Y C -1.973 173.749 175.900 -0.296 0.000 1.136 99 Y CA -1.899 56.070 58.100 -0.219 0.000 1.042 99 Y CB 0.438 38.834 38.460 -0.107 0.000 1.325 99 Y HN 0.577 nan 8.280 nan 0.000 0.457 100 F N 2.815 122.781 119.950 0.026 0.000 2.424 100 F HA 0.349 4.876 4.527 0.000 0.000 0.356 100 F C 1.551 177.400 175.800 0.081 0.000 1.110 100 F CA -0.322 57.646 58.000 -0.053 0.000 1.161 100 F CB 1.782 40.757 39.000 -0.042 0.000 1.115 100 F HN 0.663 nan 8.300 nan 0.000 0.507 101 V N 0.304 120.305 119.914 0.146 0.000 2.392 101 V HA -0.140 3.980 4.120 0.000 0.000 0.249 101 V C 0.760 176.957 176.094 0.171 0.000 1.059 101 V CA 1.948 64.376 62.300 0.212 0.000 1.051 101 V CB -0.284 31.577 31.823 0.064 0.000 0.658 101 V HN 0.692 nan 8.190 nan 0.000 0.455 102 S N 0.785 116.537 115.700 0.087 0.000 2.689 102 S HA 0.391 4.861 4.470 0.000 0.000 0.151 102 S C -1.711 172.881 174.600 -0.014 0.000 1.155 102 S CA -0.171 58.086 58.200 0.095 0.000 1.144 102 S CB 1.218 64.553 63.200 0.226 0.000 1.526 102 S HN 0.464 nan 8.310 nan 0.000 0.419 103 P HA 0.005 nan 4.420 nan 0.000 0.226 103 P C 1.460 178.714 177.300 -0.077 0.000 1.146 103 P CA 0.905 63.931 63.100 -0.122 0.000 0.773 103 P CB -0.265 31.327 31.700 -0.180 0.000 0.772 104 G N -0.627 108.203 108.800 0.050 0.000 2.534 104 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 104 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 104 G C 0.982 176.018 174.900 0.226 0.000 1.128 104 G CA 0.612 45.786 45.100 0.122 0.000 0.784 104 G HN 0.477 nan 8.290 nan 0.000 0.542 105 F N -2.165 117.791 119.950 0.011 0.000 2.953 105 F HA 0.434 4.961 4.527 0.000 0.000 0.382 105 F C -0.141 175.677 175.800 0.031 0.000 0.965 105 F CA 0.129 58.147 58.000 0.030 0.000 1.081 105 F CB 0.709 39.737 39.000 0.048 0.000 1.132 105 F HN -0.042 nan 8.300 nan 0.000 0.567 106 T N 0.952 115.036 114.554 -0.784 0.000 2.906 106 T HA 0.355 4.705 4.350 0.000 0.000 0.295 106 T C -0.428 174.106 174.700 -0.277 0.000 1.075 106 T CA 0.072 61.796 62.100 -0.626 0.000 1.005 106 T CB 1.615 69.892 68.868 -0.984 0.000 1.136 106 T HN 0.314 nan 8.240 nan 0.000 0.498 107 D N 1.144 121.477 120.400 -0.112 0.000 2.363 107 D HA 0.081 4.721 4.640 0.000 0.000 0.214 107 D C 0.475 176.865 176.300 0.150 0.000 1.093 107 D CA -0.275 53.748 54.000 0.040 0.000 0.837 107 D CB -0.140 40.692 40.800 0.054 0.000 0.948 107 D HN 0.697 nan 8.370 nan 0.000 0.507 108 E N 1.422 121.628 120.200 0.010 0.000 2.493 108 E HA -0.046 4.304 4.350 0.000 0.000 0.255 108 E C -0.439 176.122 176.600 -0.065 0.000 0.999 108 E CA 0.037 56.411 56.400 -0.043 0.000 0.934 108 E CB 0.474 29.978 29.700 -0.326 0.000 0.940 108 E HN 0.052 nan 8.360 nan 0.000 0.473 109 K N 3.341 123.648 120.400 -0.155 0.000 2.292 109 K HA 0.293 4.613 4.320 0.000 0.000 0.257 109 K C -1.373 174.938 176.600 -0.483 0.000 0.940 109 K CA -0.607 55.383 56.287 -0.494 0.000 0.811 109 K CB 1.702 33.812 32.500 -0.650 0.000 1.120 109 K HN 0.427 nan 8.250 nan 0.000 0.428 110 T N 3.266 117.364 114.554 -0.760 0.000 2.797 110 T HA 0.289 4.639 4.350 0.000 0.000 0.279 110 T C -1.158 173.200 174.700 -0.570 0.000 0.991 110 T CA -0.618 61.114 62.100 -0.614 0.000 0.979 110 T CB 0.541 68.889 68.868 -0.867 0.000 0.943 110 T HN 0.503 nan 8.240 nan 0.000 0.444 111 H N 0.850 119.871 119.070 -0.081 0.000 2.519 111 H HA 0.533 5.089 4.556 0.001 0.000 0.316 111 H C -0.292 175.078 175.328 0.069 0.000 1.065 111 H CA -0.536 55.546 56.048 0.057 0.000 1.264 111 H CB 0.708 30.572 29.762 0.169 0.000 1.413 111 H HN 0.293 nan 8.280 nan 0.000 0.465 112 V N 4.742 124.630 119.914 -0.044 0.000 2.427 112 V HA 0.332 4.452 4.120 0.000 0.000 0.286 112 V C -0.369 175.399 176.094 -0.542 0.000 1.034 112 V CA -0.572 61.633 62.300 -0.158 0.000 0.893 112 V CB 0.339 32.068 31.823 -0.156 0.000 0.982 112 V HN 0.518 nan 8.190 nan 0.000 0.452 113 F N 3.616 123.437 119.950 -0.215 0.000 2.579 113 F HA 0.711 5.239 4.527 0.001 0.000 0.324 113 F C -0.291 175.356 175.800 -0.255 0.000 1.058 113 F CA -0.954 56.915 58.000 -0.218 0.000 0.944 113 F CB 1.891 40.846 39.000 -0.074 0.000 1.245 113 F HN 0.311 nan 8.300 nan 0.000 0.477 114 L N 2.111 123.308 121.223 -0.043 0.000 2.317 114 L HA 0.856 5.196 4.340 0.000 0.000 0.281 114 L C -0.742 176.145 176.870 0.028 0.000 1.024 114 L CA -0.479 54.323 54.840 -0.063 0.000 0.810 114 L CB 1.189 43.190 42.059 -0.098 0.000 1.240 114 L HN 0.665 nan 8.230 nan 0.000 0.427 115 A N 4.739 127.574 122.820 0.026 0.000 2.303 115 A HA 0.783 5.103 4.320 0.000 0.000 0.320 115 A C -0.675 176.939 177.584 0.050 0.000 1.192 115 A CA -0.505 51.551 52.037 0.031 0.000 0.821 115 A CB 0.562 19.570 19.000 0.013 0.000 1.188 115 A HN 0.801 nan 8.150 nan 0.000 0.492 116 E N 0.864 121.092 120.200 0.047 0.000 2.378 116 E HA 0.435 4.785 4.350 0.000 0.000 0.265 116 E C -0.762 175.864 176.600 0.044 0.000 0.932 116 E CA -1.248 55.184 56.400 0.054 0.000 0.795 116 E CB 1.268 30.997 29.700 0.049 0.000 1.296 116 E HN 0.744 nan 8.360 nan 0.000 0.438 117 N N 0.661 119.386 118.700 0.043 0.000 2.714 117 N HA -0.206 4.534 4.740 0.000 0.000 0.253 117 N C -0.854 174.677 175.510 0.034 0.000 1.024 117 N CA -0.216 52.853 53.050 0.032 0.000 0.726 117 N CB -1.319 37.182 38.487 0.023 0.000 0.908 117 N HN 0.327 nan 8.380 nan 0.000 0.542 118 L N 0.257 121.511 121.223 0.052 0.000 2.490 118 L HA 0.131 4.471 4.340 0.000 0.000 0.274 118 L C 0.651 177.547 176.870 0.043 0.000 1.201 118 L CA 0.768 55.645 54.840 0.062 0.000 0.869 118 L CB 0.372 42.502 42.059 0.118 0.000 1.123 118 L HN 0.194 nan 8.230 nan 0.000 0.484 119 K N 2.183 122.605 120.400 0.036 0.000 2.502 119 K HA 0.331 4.652 4.320 0.000 0.000 0.257 119 K C -1.153 175.461 176.600 0.024 0.000 0.938 119 K CA -0.986 55.315 56.287 0.024 0.000 0.819 119 K CB 1.982 34.491 32.500 0.015 0.000 1.333 119 K HN 0.314 nan 8.250 nan 0.000 0.434 120 E N 1.498 121.710 120.200 0.019 0.000 2.415 120 E HA -0.037 4.313 4.350 0.000 0.000 0.263 120 E C 0.831 177.439 176.600 0.012 0.000 0.995 120 E CA 0.186 56.595 56.400 0.016 0.000 0.915 120 E CB 0.988 30.693 29.700 0.008 0.000 0.951 120 E HN 0.354 nan 8.360 nan 0.000 0.449 121 V N 2.682 122.602 119.914 0.010 0.000 2.626 121 V HA -0.187 3.933 4.120 0.000 0.000 0.252 121 V C 1.039 177.139 176.094 0.010 0.000 1.067 121 V CA 1.835 64.139 62.300 0.006 0.000 1.081 121 V CB -0.534 31.290 31.823 0.001 0.000 0.686 121 V HN 0.700 nan 8.190 nan 0.000 0.468 122 E N -2.194 118.015 120.200 0.016 0.000 2.454 122 E HA 0.629 4.980 4.350 0.000 0.000 0.279 122 E C 0.729 177.354 176.600 0.042 0.000 1.029 122 E CA -0.098 56.318 56.400 0.027 0.000 0.831 122 E CB 1.474 31.192 29.700 0.030 0.000 1.405 122 E HN -0.133 nan 8.360 nan 0.000 0.463 123 A N 0.737 123.593 122.820 0.060 0.000 1.881 123 A HA -0.207 4.113 4.320 0.000 0.000 0.219 123 A C 0.780 178.465 177.584 0.168 0.000 1.215 123 A CA 2.143 54.238 52.037 0.096 0.000 0.648 123 A CB -0.836 18.216 19.000 0.087 0.000 0.832 123 A HN 0.591 nan 8.150 nan 0.000 0.455 124 H N -1.058 118.018 119.070 0.010 0.000 2.675 124 H HA 0.445 5.001 4.556 0.000 0.000 0.258 124 H C -2.775 172.561 175.328 0.014 0.000 1.271 124 H CA -2.322 53.733 56.048 0.012 0.000 1.462 124 H CB 0.487 30.256 29.762 0.011 0.000 1.467 124 H HN 0.156 nan 8.280 nan 0.000 0.501 125 P HA -0.121 nan 4.420 nan 0.000 0.264 125 P C -0.057 177.250 177.300 0.011 0.000 1.173 125 P CA 0.420 63.518 63.100 -0.005 0.000 0.761 125 P CB 0.637 32.321 31.700 -0.027 0.000 0.794 126 D N 2.773 123.186 120.400 0.022 0.000 2.411 126 D HA 0.003 4.643 4.640 0.000 0.000 0.225 126 D C 0.060 176.370 176.300 0.017 0.000 1.156 126 D CA -0.173 53.843 54.000 0.027 0.000 0.874 126 D CB 0.339 41.155 40.800 0.026 0.000 1.034 126 D HN 0.295 nan 8.370 nan 0.000 0.502 127 E N 2.884 123.095 120.200 0.017 0.000 2.437 127 E HA -0.116 4.235 4.350 0.000 0.000 0.263 127 E C -0.587 176.022 176.600 0.015 0.000 1.030 127 E CA 0.153 56.562 56.400 0.015 0.000 0.934 127 E CB 0.779 30.490 29.700 0.018 0.000 0.943 127 E HN 0.407 nan 8.360 nan 0.000 0.444 128 D N 3.757 124.165 120.400 0.012 0.000 2.412 128 D HA 0.048 4.689 4.640 0.000 0.000 0.224 128 D C 0.253 176.561 176.300 0.014 0.000 1.093 128 D CA -0.269 53.738 54.000 0.011 0.000 0.850 128 D CB 0.836 41.640 40.800 0.007 0.000 1.046 128 D HN 0.347 nan 8.370 nan 0.000 0.507 129 E N 2.321 122.531 120.200 0.016 0.000 2.130 129 E HA -0.156 4.194 4.350 0.000 0.000 0.196 129 E C 1.791 178.402 176.600 0.017 0.000 0.998 129 E CA 1.403 57.813 56.400 0.017 0.000 0.806 129 E CB -0.045 29.665 29.700 0.017 0.000 0.738 129 E HN 0.580 nan 8.360 nan 0.000 0.459 130 A N -0.186 122.644 122.820 0.017 0.000 2.119 130 A HA 0.047 4.367 4.320 0.000 0.000 0.217 130 A C 0.673 178.268 177.584 0.019 0.000 1.153 130 A CA 0.346 52.394 52.037 0.018 0.000 0.692 130 A CB 0.008 19.020 19.000 0.019 0.000 0.799 130 A HN 0.092 nan 8.150 nan 0.000 0.458 131 I N -0.510 120.070 120.570 0.017 0.000 2.525 131 I HA 0.309 4.480 4.170 0.000 0.000 0.301 131 I C 0.073 176.200 176.117 0.016 0.000 0.992 131 I CA -0.836 60.473 61.300 0.016 0.000 1.162 131 I CB 1.835 39.840 38.000 0.009 0.000 1.332 131 I HN 0.272 nan 8.210 nan 0.000 0.458 132 E N 5.353 125.564 120.200 0.018 0.000 2.155 132 E HA 0.455 4.805 4.350 0.000 0.000 0.264 132 E C -1.594 175.015 176.600 0.015 0.000 0.886 132 E CA -0.605 55.808 56.400 0.021 0.000 0.752 132 E CB 1.378 31.093 29.700 0.025 0.000 1.133 132 E HN 0.365 nan 8.360 nan 0.000 0.414 133 V N 4.933 124.853 119.914 0.011 0.000 2.488 133 V HA 0.151 4.272 4.120 0.000 0.000 0.277 133 V C -0.160 175.943 176.094 0.015 0.000 1.046 133 V CA -0.352 61.933 62.300 -0.025 0.000 0.986 133 V CB 1.327 33.133 31.823 -0.028 0.000 0.989 133 V HN 0.520 nan 8.190 nan 0.000 0.475 134 V N 5.083 124.996 119.914 -0.002 0.000 2.327 134 V HA 0.288 4.408 4.120 0.000 0.000 0.272 134 V C -0.638 175.550 176.094 0.157 0.000 1.019 134 V CA -0.841 61.520 62.300 0.101 0.000 0.814 134 V CB 0.766 32.660 31.823 0.118 0.000 1.040 134 V HN 0.894 nan 8.190 nan 0.000 0.440 135 W N 5.278 126.648 121.300 0.116 0.000 2.368 135 W HA 0.602 5.262 4.660 0.000 0.000 0.316 135 W C 0.202 176.810 176.519 0.148 0.000 1.375 135 W CA 0.108 57.514 57.345 0.102 0.000 1.261 135 W CB 0.748 30.233 29.460 0.042 0.000 1.298 135 W HN 0.405 nan 8.180 nan 0.000 0.539 136 M N 3.316 123.196 119.600 0.467 0.000 2.465 136 M HA 0.407 4.888 4.480 0.000 0.000 0.284 136 M C -0.525 175.970 176.300 0.325 0.000 1.212 136 M CA -0.872 54.642 55.300 0.358 0.000 0.910 136 M CB 1.644 34.423 32.600 0.300 0.000 1.725 136 M HN 0.367 nan 8.290 nan 0.000 0.477 137 R N 3.369 123.976 120.500 0.179 0.000 2.522 137 R HA 0.121 4.461 4.340 0.000 0.000 0.284 137 R C -2.033 174.328 176.300 0.101 0.000 1.032 137 R CA -1.131 55.014 56.100 0.076 0.000 1.049 137 R CB 0.069 30.403 30.300 0.057 0.000 0.956 137 R HN 0.393 nan 8.270 nan 0.000 0.422 138 P HA -0.161 nan 4.420 nan 0.000 0.218 138 P C 0.345 177.777 177.300 0.219 0.000 1.148 138 P CA 1.166 64.300 63.100 0.055 0.000 0.822 138 P CB 0.329 31.729 31.700 -0.501 0.000 0.784 139 E N -0.550 119.743 120.200 0.154 0.000 2.077 139 E HA -0.180 4.171 4.350 0.000 0.000 0.193 139 E C 2.017 178.735 176.600 0.197 0.000 0.989 139 E CA 1.003 57.574 56.400 0.285 0.000 0.800 139 E CB -0.598 29.239 29.700 0.229 0.000 0.746 139 E HN 0.244 nan 8.360 nan 0.000 0.452 140 E N 0.195 120.474 120.200 0.132 0.000 2.072 140 E HA -0.096 4.254 4.350 0.000 0.000 0.191 140 E C 2.072 178.708 176.600 0.059 0.000 0.985 140 E CA 1.031 57.482 56.400 0.084 0.000 0.801 140 E CB -0.330 29.407 29.700 0.061 0.000 0.750 140 E HN 0.257 nan 8.360 nan 0.000 0.452 141 A N 1.378 124.233 122.820 0.059 0.000 1.883 141 A HA -0.196 4.125 4.320 0.000 0.000 0.217 141 A C 2.271 179.929 177.584 0.123 0.000 1.186 141 A CA 1.553 53.569 52.037 -0.035 0.000 0.624 141 A CB -0.730 18.193 19.000 -0.129 0.000 0.822 141 A HN 0.258 nan 8.150 nan 0.000 0.444 142 L N 0.127 121.531 121.223 0.302 0.000 2.017 142 L HA -0.160 4.180 4.340 0.000 0.000 0.208 142 L C 2.356 179.347 176.870 0.203 0.000 1.073 142 L CA 2.744 57.788 54.840 0.341 0.000 0.745 142 L CB -0.756 41.461 42.059 0.263 0.000 0.894 142 L HN 0.641 nan 8.230 nan 0.000 0.432 143 E N -0.411 119.869 120.200 0.134 0.000 2.049 143 E HA -0.299 4.051 4.350 0.000 0.000 0.198 143 E C 2.292 178.913 176.600 0.035 0.000 1.007 143 E CA 1.755 58.200 56.400 0.075 0.000 0.809 143 E CB -0.143 29.597 29.700 0.066 0.000 0.749 143 E HN 0.515 nan 8.360 nan 0.000 0.450 144 R N -0.490 120.015 120.500 0.008 0.000 2.096 144 R HA -0.149 4.192 4.340 0.000 0.000 0.235 144 R C 2.748 179.005 176.300 -0.073 0.000 1.127 144 R CA 1.459 57.533 56.100 -0.044 0.000 0.968 144 R CB -0.694 29.560 30.300 -0.075 0.000 0.861 144 R HN 0.446 nan 8.270 nan 0.000 0.440 145 H N 1.402 120.370 119.070 -0.169 0.000 2.387 145 H HA -0.103 4.453 4.556 0.000 0.000 0.299 145 H C 1.644 176.931 175.328 -0.068 0.000 1.090 145 H CA 1.588 57.511 56.048 -0.208 0.000 1.332 145 H CB 0.264 29.848 29.762 -0.298 0.000 1.386 145 H HN 0.294 nan 8.280 nan 0.000 0.516 146 Q N 0.095 119.865 119.800 -0.050 0.000 2.291 146 Q HA -0.084 4.256 4.340 0.000 0.000 0.206 146 Q C 2.012 177.941 176.000 -0.118 0.000 0.976 146 Q CA 0.930 56.688 55.803 -0.075 0.000 0.875 146 Q CB 0.136 28.886 28.738 0.020 0.000 0.927 146 Q HN 0.441 nan 8.270 nan 0.000 0.450 147 R N -1.002 119.432 120.500 -0.110 0.000 2.317 147 R HA 0.102 4.443 4.340 0.000 0.000 0.208 147 R C 0.809 177.036 176.300 -0.122 0.000 0.914 147 R CA 0.574 56.619 56.100 -0.092 0.000 1.060 147 R CB 0.661 30.924 30.300 -0.061 0.000 1.015 147 R HN 0.313 nan 8.270 nan 0.000 0.498 148 G N 1.717 110.400 108.800 -0.194 0.000 2.136 148 G HA2 -0.291 3.670 3.960 0.000 0.000 0.242 148 G HA3 -0.291 3.670 3.960 0.000 0.000 0.242 148 G C 0.461 175.278 174.900 -0.139 0.000 0.989 148 G CA 0.348 45.333 45.100 -0.191 0.000 0.682 148 G HN 0.438 nan 8.290 nan 0.000 0.522 149 E N -1.317 118.804 120.200 -0.131 0.000 2.385 149 E HA 0.385 4.735 4.350 0.000 0.000 0.194 149 E C 0.752 177.285 176.600 -0.112 0.000 1.013 149 E CA 0.834 57.173 56.400 -0.101 0.000 0.866 149 E CB 0.997 30.647 29.700 -0.083 0.000 0.832 149 E HN 0.513 nan 8.360 nan 0.000 0.500 150 V N 0.923 120.750 119.914 -0.146 0.000 3.012 150 V HA 0.187 4.307 4.120 0.000 0.000 0.307 150 V C -1.623 174.390 176.094 -0.134 0.000 1.166 150 V CA -0.836 61.362 62.300 -0.170 0.000 0.974 150 V CB 2.336 34.002 31.823 -0.261 0.000 1.040 150 V HN -0.111 nan 8.190 nan 0.000 0.428 151 E N 3.310 123.440 120.200 -0.117 0.000 2.227 151 E HA 0.525 4.875 4.350 0.000 0.000 0.268 151 E C -1.381 175.121 176.600 -0.164 0.000 0.990 151 E CA -0.214 56.173 56.400 -0.020 0.000 0.856 151 E CB 2.078 31.792 29.700 0.024 0.000 1.159 151 E HN 0.571 nan 8.360 nan 0.000 0.401 152 F N 0.315 120.248 119.950 -0.028 0.000 2.522 152 F HA 0.238 4.765 4.527 0.000 0.000 0.324 152 F C 0.866 176.649 175.800 -0.029 0.000 1.077 152 F CA -0.777 57.159 58.000 -0.107 0.000 0.944 152 F CB 1.796 40.627 39.000 -0.282 0.000 1.175 152 F HN 0.320 nan 8.300 nan 0.000 0.468 153 S N 1.456 117.311 115.700 0.258 0.000 2.687 153 S HA 0.618 5.088 4.470 0.000 0.000 0.283 153 S C 0.764 175.434 174.600 0.116 0.000 1.170 153 S CA -0.279 58.018 58.200 0.162 0.000 1.008 153 S CB 1.611 64.902 63.200 0.152 0.000 1.026 153 S HN 0.816 nan 8.310 nan 0.000 0.541 154 A N 1.515 124.391 122.820 0.093 0.000 1.917 154 A HA -0.102 4.218 4.320 0.000 0.000 0.219 154 A C 2.409 180.006 177.584 0.022 0.000 1.182 154 A CA 2.559 54.611 52.037 0.025 0.000 0.633 154 A CB -2.167 16.886 19.000 0.089 0.000 0.819 154 A HN 1.236 nan 8.150 nan 0.000 0.448 155 T N -2.555 112.082 114.554 0.138 0.000 2.746 155 T HA -0.012 4.339 4.350 0.000 0.000 0.267 155 T C 1.909 176.674 174.700 0.108 0.000 1.039 155 T CA 1.742 63.935 62.100 0.155 0.000 1.142 155 T CB -1.049 67.922 68.868 0.172 0.000 0.866 155 T HN 0.468 nan 8.240 nan 0.000 0.444 156 G N 1.460 110.343 108.800 0.138 0.000 2.421 156 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 156 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 156 G C 1.475 176.309 174.900 -0.109 0.000 1.171 156 G CA 0.917 46.148 45.100 0.218 0.000 0.775 156 G HN 0.485 nan 8.290 nan 0.000 0.543 157 L N 0.766 121.731 121.223 -0.430 0.000 2.056 157 L HA 0.045 4.385 4.340 0.000 0.000 0.207 157 L C 2.872 179.560 176.870 -0.303 0.000 1.078 157 L CA 1.328 55.727 54.840 -0.736 0.000 0.749 157 L CB -0.494 41.206 42.059 -0.598 0.000 0.901 157 L HN 0.070 nan 8.230 nan 0.000 0.433 158 V N 0.154 119.972 119.914 -0.161 0.000 2.343 158 V HA -0.225 3.895 4.120 0.000 0.000 0.247 158 V C 2.587 178.747 176.094 0.111 0.000 1.051 158 V CA 1.826 64.096 62.300 -0.049 0.000 1.036 158 V CB -1.477 30.316 31.823 -0.050 0.000 0.654 158 V HN 0.649 nan 8.190 nan 0.000 0.451 159 G N -0.590 108.274 108.800 0.105 0.000 2.418 159 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 159 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 159 G C 1.693 176.736 174.900 0.238 0.000 1.158 159 G CA 1.148 46.346 45.100 0.164 0.000 0.771 159 G HN 0.370 nan 8.290 nan 0.000 0.545 160 V N 0.906 120.933 119.914 0.189 0.000 2.295 160 V HA -0.120 4.000 4.120 0.000 0.000 0.246 160 V C 2.931 179.249 176.094 0.374 0.000 1.049 160 V CA 1.525 63.994 62.300 0.282 0.000 1.024 160 V CB -0.370 31.532 31.823 0.131 0.000 0.648 160 V HN 0.346 nan 8.190 nan 0.000 0.447 161 L N -1.503 119.833 121.223 0.190 0.000 2.093 161 L HA -0.190 4.151 4.340 0.000 0.000 0.208 161 L C 2.476 179.471 176.870 0.207 0.000 1.085 161 L CA 1.851 56.787 54.840 0.160 0.000 0.755 161 L CB -0.721 41.347 42.059 0.016 0.000 0.904 161 L HN 0.396 nan 8.230 nan 0.000 0.435 162 Y N -0.053 120.360 120.300 0.188 0.000 2.165 162 Y HA -0.373 4.177 4.550 0.001 0.000 0.286 162 Y C 2.692 178.738 175.900 0.243 0.000 1.155 162 Y CA 1.715 59.987 58.100 0.287 0.000 1.164 162 Y CB -0.534 38.140 38.460 0.357 0.000 0.978 162 Y HN 0.171 nan 8.280 nan 0.000 0.513 163 Y N 0.219 120.607 120.300 0.146 0.000 2.070 163 Y HA -0.349 4.202 4.550 0.001 0.000 0.280 163 Y C 2.661 178.471 175.900 -0.150 0.000 1.148 163 Y CA 2.498 60.590 58.100 -0.013 0.000 1.125 163 Y CB -1.063 37.384 38.460 -0.023 0.000 0.975 163 Y HN 0.233 nan 8.280 nan 0.000 0.492 164 H N -0.460 118.527 119.070 -0.139 0.000 2.422 164 H HA -0.104 4.452 4.556 0.000 0.000 0.298 164 H C 2.233 177.317 175.328 -0.407 0.000 1.098 164 H CA 1.275 57.157 56.048 -0.278 0.000 1.315 164 H CB -0.361 29.375 29.762 -0.044 0.000 1.382 164 H HN 0.557 nan 8.280 nan 0.000 0.523 165 A N 0.018 122.603 122.820 -0.392 0.000 1.935 165 A HA 0.011 4.332 4.320 0.000 0.000 0.214 165 A C 1.414 178.328 177.584 -1.116 0.000 1.178 165 A CA 0.865 52.410 52.037 -0.820 0.000 0.640 165 A CB -0.182 18.157 19.000 -1.101 0.000 0.825 165 A HN 0.284 nan 8.150 nan 0.000 0.447 166 F N -2.209 117.469 119.950 -0.453 0.000 2.856 166 F HA 0.356 4.883 4.527 0.000 0.000 0.338 166 F C 1.053 176.635 175.800 -0.363 0.000 1.100 166 F CA -0.095 57.649 58.000 -0.427 0.000 1.150 166 F CB 0.609 39.275 39.000 -0.557 0.000 1.101 166 F HN -0.024 nan 8.300 nan 0.000 0.548 167 L N -0.457 120.586 121.223 -0.298 0.000 2.731 167 L HA 0.310 4.650 4.340 0.000 0.000 0.240 167 L C 0.810 177.497 176.870 -0.305 0.000 1.120 167 L CA 0.000 54.719 54.840 -0.203 0.000 0.913 167 L CB 0.119 42.172 42.059 -0.011 0.000 1.213 167 L HN -0.097 nan 8.230 nan 0.000 0.515 168 R N 1.010 121.205 120.500 -0.507 0.000 2.594 168 R HA 0.503 4.843 4.340 0.000 0.000 0.272 168 R C 0.320 176.529 176.300 -0.151 0.000 1.074 168 R CA 0.654 56.527 56.100 -0.380 0.000 1.105 168 R CB 0.738 30.791 30.300 -0.412 0.000 1.008 168 R HN 0.174 nan 8.270 nan 0.000 0.472 169 G N 0.000 108.760 108.800 -0.067 0.000 5.446 169 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 169 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925