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 1v8s_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RELAEETGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEXXXXXXXA 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 0.000 176.252 176.300 -0.080 0.000 0.893 11 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 11 R CB 0.000 30.243 30.300 -0.096 0.000 0.687 12 T N 0.447 114.913 114.554 -0.147 0.000 2.918 12 T HA 0.593 4.943 4.350 0.000 0.000 0.286 12 T C -0.845 173.714 174.700 -0.235 0.000 1.026 12 T CA -0.578 61.489 62.100 -0.055 0.000 1.031 12 T CB 1.238 70.112 68.868 0.009 0.000 1.046 12 T HN 0.327 nan 8.240 nan 0.000 0.479 13 Y N 0.993 121.318 120.300 0.041 0.000 2.352 13 Y HA 0.522 5.073 4.550 0.001 0.000 0.339 13 Y C 0.834 176.772 175.900 0.063 0.000 0.992 13 Y CA -1.390 56.741 58.100 0.051 0.000 1.100 13 Y CB 1.691 40.170 38.460 0.032 0.000 1.192 13 Y HN 0.508 nan 8.280 nan 0.000 0.458 14 L N 2.542 123.883 121.223 0.196 0.000 2.590 14 L HA 0.240 4.580 4.340 0.000 0.000 0.227 14 L C -0.832 176.202 176.870 0.272 0.000 1.099 14 L CA 0.067 55.014 54.840 0.178 0.000 0.872 14 L CB 0.461 42.594 42.059 0.124 0.000 1.088 14 L HN 0.593 nan 8.230 nan 0.000 0.479 15 Y N 0.148 120.528 120.300 0.134 0.000 2.521 15 Y HA 0.437 4.987 4.550 0.000 0.000 0.326 15 Y C -1.373 174.604 175.900 0.128 0.000 1.176 15 Y CA -1.325 56.839 58.100 0.107 0.000 1.079 15 Y CB 1.255 39.763 38.460 0.081 0.000 1.341 15 Y HN -0.128 nan 8.280 nan 0.000 0.456 16 R N 3.916 123.993 120.500 -0.706 0.000 2.473 16 R HA 0.648 4.988 4.340 0.000 0.000 0.303 16 R C -0.313 175.457 176.300 -0.884 0.000 1.002 16 R CA -0.534 55.240 56.100 -0.543 0.000 0.884 16 R CB 1.734 31.856 30.300 -0.296 0.000 1.173 16 R HN 0.876 nan 8.270 nan 0.000 0.464 17 G N 0.950 109.366 108.800 -0.640 0.000 3.119 17 G HA2 0.234 4.194 3.960 0.000 0.000 0.206 17 G HA3 0.234 4.194 3.960 0.000 0.000 0.206 17 G C 0.278 175.123 174.900 -0.093 0.000 1.313 17 G CA -0.474 44.432 45.100 -0.322 0.000 1.010 17 G HN 0.419 nan 8.290 nan 0.000 0.578 18 R N -0.901 119.602 120.500 0.006 0.000 2.064 18 R HA 0.042 4.383 4.340 0.000 0.000 0.228 18 R C 2.145 178.424 176.300 -0.035 0.000 1.144 18 R CA 1.942 58.037 56.100 -0.009 0.000 0.932 18 R CB -0.358 29.953 30.300 0.020 0.000 0.833 18 R HN 0.541 nan 8.270 nan 0.000 0.429 19 I N -1.234 119.318 120.570 -0.031 0.000 3.914 19 I HA 0.339 4.509 4.170 0.000 0.000 0.333 19 I C -1.013 174.994 176.117 -0.183 0.000 1.449 19 I CA -0.578 60.636 61.300 -0.143 0.000 1.135 19 I CB 0.385 38.286 38.000 -0.166 0.000 1.073 19 I HN -0.039 nan 8.210 nan 0.000 0.401 20 L N -2.041 119.172 121.223 -0.016 0.000 2.794 20 L HA 0.647 4.987 4.340 0.000 0.000 0.261 20 L C -2.103 174.851 176.870 0.141 0.000 0.989 20 L CA -0.761 54.123 54.840 0.075 0.000 0.900 20 L CB 1.247 43.407 42.059 0.169 0.000 1.473 20 L HN -0.080 nan 8.230 nan 0.000 0.414 21 N N 1.319 120.128 118.700 0.181 0.000 2.240 21 N HA 0.726 5.466 4.740 0.000 0.000 0.302 21 N C -1.716 173.967 175.510 0.288 0.000 1.106 21 N CA -0.365 52.822 53.050 0.228 0.000 0.778 21 N CB 2.836 41.481 38.487 0.264 0.000 1.431 21 N HN 0.833 nan 8.380 nan 0.000 0.479 22 L N 1.486 122.906 121.223 0.328 0.000 2.294 22 L HA 0.783 5.123 4.340 0.000 0.000 0.283 22 L C -0.592 176.355 176.870 0.129 0.000 1.015 22 L CA -0.463 54.515 54.840 0.230 0.000 0.831 22 L CB 0.614 42.811 42.059 0.230 0.000 1.217 22 L HN 0.677 nan 8.230 nan 0.000 0.420 23 A N 4.544 127.353 122.820 -0.019 0.000 2.346 23 A HA 0.905 5.226 4.320 0.000 0.000 0.313 23 A C -1.642 175.865 177.584 -0.128 0.000 1.140 23 A CA -0.618 51.265 52.037 -0.257 0.000 0.826 23 A CB 1.299 19.876 19.000 -0.705 0.000 1.332 23 A HN 0.569 nan 8.150 nan 0.000 0.457 24 L N 0.441 121.571 121.223 -0.155 0.000 2.381 24 L HA 0.484 4.824 4.340 0.000 0.000 0.274 24 L C -0.178 176.655 176.870 -0.062 0.000 0.988 24 L CA 0.163 54.967 54.840 -0.060 0.000 0.824 24 L CB 1.762 43.801 42.059 -0.033 0.000 1.263 24 L HN 0.843 nan 8.230 nan 0.000 0.410 25 E N 2.641 122.843 120.200 0.004 0.000 2.916 25 E HA 0.496 4.846 4.350 0.000 0.000 0.217 25 E C 0.624 177.271 176.600 0.078 0.000 1.100 25 E CA 0.418 56.837 56.400 0.030 0.000 0.891 25 E CB 0.402 30.130 29.700 0.047 0.000 1.311 25 E HN 0.806 nan 8.360 nan 0.000 0.421 26 G N 3.666 112.483 108.800 0.029 0.000 2.609 26 G HA2 -0.444 3.516 3.960 0.000 0.000 0.288 26 G HA3 -0.444 3.516 3.960 0.000 0.000 0.288 26 G C 0.803 175.681 174.900 -0.036 0.000 1.211 26 G CA 0.470 45.577 45.100 0.012 0.000 0.963 26 G HN 0.544 nan 8.290 nan 0.000 0.541 27 R N -0.078 120.352 120.500 -0.116 0.000 2.189 27 R HA 0.273 4.614 4.340 0.000 0.000 0.203 27 R C 0.670 176.806 176.300 -0.273 0.000 1.012 27 R CA 0.426 56.381 56.100 -0.242 0.000 1.015 27 R CB -0.148 29.919 30.300 -0.389 0.000 0.938 27 R HN 0.472 nan 8.270 nan 0.000 0.472 28 Y N 2.723 123.018 120.300 -0.008 0.000 2.465 28 Y HA 0.092 4.643 4.550 0.000 0.000 0.331 28 Y C -0.250 175.649 175.900 -0.001 0.000 1.102 28 Y CA -0.101 57.999 58.100 -0.001 0.000 1.358 28 Y CB 0.676 39.134 38.460 -0.004 0.000 1.213 28 Y HN 0.078 nan 8.280 nan 0.000 0.525 29 E N 4.608 124.901 120.200 0.155 0.000 2.130 29 E HA 0.324 4.674 4.350 0.000 0.000 0.284 29 E C -0.794 175.902 176.600 0.160 0.000 1.018 29 E CA -0.344 56.122 56.400 0.110 0.000 0.817 29 E CB 0.772 30.518 29.700 0.077 0.000 1.078 29 E HN 0.369 nan 8.360 nan 0.000 0.396 30 I N 3.096 123.733 120.570 0.112 0.000 2.433 30 I HA 0.269 4.439 4.170 0.000 0.000 0.292 30 I C -0.220 175.973 176.117 0.127 0.000 1.001 30 I CA -0.991 60.373 61.300 0.107 0.000 1.119 30 I CB 1.530 39.547 38.000 0.027 0.000 1.289 30 I HN 0.235 nan 8.210 nan 0.000 0.438 31 V N 6.171 126.191 119.914 0.177 0.000 2.311 31 V HA 0.241 4.361 4.120 0.000 0.000 0.275 31 V C 0.343 176.525 176.094 0.147 0.000 1.022 31 V CA -0.717 61.706 62.300 0.204 0.000 0.830 31 V CB 1.050 33.067 31.823 0.324 0.000 1.012 31 V HN 0.676 nan 8.190 nan 0.000 0.452 32 E N 4.321 124.619 120.200 0.164 0.000 2.313 32 E HA 0.374 4.725 4.350 0.000 0.000 0.276 32 E C -0.577 176.141 176.600 0.197 0.000 1.031 32 E CA -0.244 56.252 56.400 0.159 0.000 0.857 32 E CB 1.087 30.893 29.700 0.177 0.000 1.040 32 E HN 0.625 nan 8.360 nan 0.000 0.408 33 H N 2.201 121.310 119.070 0.065 0.000 2.930 33 H HA 0.249 4.805 4.556 0.000 0.000 0.371 33 H C -0.960 174.399 175.328 0.052 0.000 1.169 33 H CA -0.782 55.303 56.048 0.061 0.000 1.157 33 H CB 1.265 31.054 29.762 0.045 0.000 1.789 33 H HN 0.356 nan 8.280 nan 0.000 0.547 34 K N 4.175 124.624 120.400 0.083 0.000 2.414 34 K HA 0.136 4.457 4.320 0.000 0.000 0.272 34 K C -2.142 174.641 176.600 0.306 0.000 0.993 34 K CA -1.275 55.096 56.287 0.140 0.000 0.964 34 K CB 0.358 32.862 32.500 0.006 0.000 0.925 34 K HN 0.420 nan 8.250 nan 0.000 0.487 35 P HA 0.073 nan 4.420 nan 0.000 0.272 35 P C -1.258 176.130 177.300 0.147 0.000 1.240 35 P CA -0.225 62.966 63.100 0.151 0.000 0.791 35 P CB 1.099 32.894 31.700 0.159 0.000 0.978 36 A N 0.829 123.719 122.820 0.116 0.000 2.486 36 A HA 0.774 5.094 4.320 0.000 0.000 0.289 36 A C -0.526 177.146 177.584 0.147 0.000 1.176 36 A CA -0.539 51.562 52.037 0.107 0.000 0.757 36 A CB 1.514 20.555 19.000 0.069 0.000 1.337 36 A HN 0.429 nan 8.150 nan 0.000 0.423 37 V N -3.525 116.467 119.914 0.129 0.000 3.102 37 V HA 1.018 5.138 4.120 0.000 0.000 0.312 37 V C -0.276 175.904 176.094 0.145 0.000 1.135 37 V CA -0.340 62.075 62.300 0.192 0.000 1.022 37 V CB 1.270 33.185 31.823 0.153 0.000 1.056 37 V HN 2.313 nan 8.190 nan 0.000 0.436 38 A N 1.661 124.600 122.820 0.197 0.000 2.520 38 A HA 0.880 5.200 4.320 0.000 0.000 0.298 38 A C -1.242 176.431 177.584 0.147 0.000 1.051 38 A CA -0.608 51.514 52.037 0.141 0.000 0.690 38 A CB 2.132 21.224 19.000 0.153 0.000 1.281 38 A HN 1.568 nan 8.150 nan 0.000 0.402 39 V N 2.978 122.933 119.914 0.067 0.000 2.407 39 V HA 0.378 4.498 4.120 0.000 0.000 0.291 39 V C -0.381 175.700 176.094 -0.022 0.000 1.018 39 V CA -0.180 62.142 62.300 0.037 0.000 0.842 39 V CB 1.310 33.129 31.823 -0.007 0.000 0.996 39 V HN 0.730 nan 8.190 nan 0.000 0.426 40 I N 4.477 125.023 120.570 -0.040 0.000 2.312 40 I HA 0.651 4.822 4.170 0.000 0.000 0.291 40 I C 0.459 176.554 176.117 -0.036 0.000 1.031 40 I CA -0.014 61.250 61.300 -0.061 0.000 1.293 40 I CB 1.279 39.231 38.000 -0.080 0.000 1.403 40 I HN 0.710 nan 8.210 nan 0.000 0.484 41 A N 7.498 130.281 122.820 -0.061 0.000 2.359 41 A HA 0.770 5.090 4.320 0.000 0.000 0.303 41 A C -1.304 176.317 177.584 0.062 0.000 1.066 41 A CA -0.450 51.590 52.037 0.005 0.000 0.730 41 A CB 1.400 20.391 19.000 -0.014 0.000 1.211 41 A HN 0.606 nan 8.150 nan 0.000 0.439 42 L N 2.130 123.437 121.223 0.140 0.000 2.346 42 L HA 0.794 5.134 4.340 0.000 0.000 0.276 42 L C -0.083 176.899 176.870 0.186 0.000 1.006 42 L CA -0.274 54.672 54.840 0.177 0.000 0.817 42 L CB 1.527 43.693 42.059 0.178 0.000 1.272 42 L HN 0.768 nan 8.230 nan 0.000 0.421 43 R N 3.963 124.563 120.500 0.167 0.000 2.512 43 R HA 0.296 4.637 4.340 0.000 0.000 0.291 43 R C -0.873 175.377 176.300 -0.084 0.000 1.097 43 R CA -0.304 55.795 56.100 -0.001 0.000 0.940 43 R CB 1.048 31.252 30.300 -0.159 0.000 1.198 43 R HN 0.824 nan 8.270 nan 0.000 0.429 44 E N 2.619 122.790 120.200 -0.048 0.000 2.297 44 E HA -0.258 4.092 4.350 0.000 0.000 0.228 44 E C 0.563 177.153 176.600 -0.017 0.000 1.213 44 E CA 0.896 57.267 56.400 -0.048 0.000 0.712 44 E CB -1.107 28.528 29.700 -0.108 0.000 1.202 44 E HN 1.165 nan 8.360 nan 0.000 0.376 45 G N -0.046 108.775 108.800 0.036 0.000 2.189 45 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 45 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 45 G C 0.235 175.140 174.900 0.008 0.000 0.975 45 G CA 0.763 45.895 45.100 0.055 0.000 0.644 45 G HN 0.326 nan 8.290 nan 0.000 0.537 46 R N -0.493 120.028 120.500 0.036 0.000 2.460 46 R HA 0.686 5.026 4.340 0.000 0.000 0.303 46 R C 0.121 176.548 176.300 0.211 0.000 0.968 46 R CA -0.735 55.440 56.100 0.125 0.000 0.889 46 R CB 1.517 31.922 30.300 0.177 0.000 1.123 46 R HN 0.326 nan 8.270 nan 0.000 0.455 47 M N 2.753 122.394 119.600 0.069 0.000 2.367 47 M HA 0.262 4.743 4.480 0.000 0.000 0.339 47 M C -0.930 175.122 176.300 -0.414 0.000 1.177 47 M CA -0.997 54.164 55.300 -0.232 0.000 1.068 47 M CB 1.134 33.357 32.600 -0.629 0.000 1.602 47 M HN 0.438 nan 8.290 nan 0.000 0.457 48 L N 5.442 126.287 121.223 -0.631 0.000 2.334 48 L HA 0.440 4.780 4.340 0.000 0.000 0.286 48 L C -1.802 174.655 176.870 -0.687 0.000 1.108 48 L CA 0.471 54.746 54.840 -0.942 0.000 0.875 48 L CB -0.672 40.788 42.059 -0.999 0.000 1.246 48 L HN 0.571 nan 8.230 nan 0.000 0.439 49 F N 3.914 123.710 119.950 -0.257 0.000 2.411 49 F HA 0.755 5.282 4.527 0.000 0.000 0.324 49 F C 0.372 176.085 175.800 -0.145 0.000 1.086 49 F CA -0.506 57.422 58.000 -0.120 0.000 1.028 49 F CB 1.622 40.610 39.000 -0.021 0.000 1.284 49 F HN 0.276 nan 8.300 nan 0.000 0.501 50 V N -0.772 119.231 119.914 0.149 0.000 3.012 50 V HA 0.755 4.875 4.120 0.000 0.000 0.307 50 V C -1.122 175.018 176.094 0.076 0.000 1.166 50 V CA -1.144 61.189 62.300 0.055 0.000 0.974 50 V CB 2.205 34.033 31.823 0.008 0.000 1.040 50 V HN 0.823 nan 8.190 nan 0.000 0.428 51 R N 2.453 122.981 120.500 0.047 0.000 2.744 51 R HA 0.811 5.151 4.340 0.000 0.000 0.279 51 R C -1.271 175.048 176.300 0.033 0.000 0.977 51 R CA -0.714 55.411 56.100 0.041 0.000 0.906 51 R CB 2.509 32.826 30.300 0.027 0.000 1.197 51 R HN 1.016 nan 8.270 nan 0.000 0.463 52 Q N 1.245 121.066 119.800 0.034 0.000 2.575 52 Q HA 0.394 4.734 4.340 0.000 0.000 0.290 52 Q C -1.247 174.772 176.000 0.031 0.000 0.963 52 Q CA -1.187 54.634 55.803 0.031 0.000 0.783 52 Q CB 1.568 30.326 28.738 0.033 0.000 1.467 52 Q HN 0.330 nan 8.270 nan 0.000 0.402 53 M N 2.007 121.624 119.600 0.028 0.000 2.238 53 M HA 0.232 4.712 4.480 0.000 0.000 0.350 53 M C -1.051 175.270 176.300 0.034 0.000 1.321 53 M CA 0.318 55.634 55.300 0.027 0.000 1.097 53 M CB 0.205 32.818 32.600 0.023 0.000 1.713 53 M HN 0.538 nan 8.290 nan 0.000 0.455 54 R N 6.481 127.003 120.500 0.036 0.000 2.352 54 R HA 0.314 4.655 4.340 0.000 0.000 0.304 54 R C -2.190 174.134 176.300 0.040 0.000 1.104 54 R CA -1.789 54.338 56.100 0.045 0.000 0.991 54 R CB 0.424 30.755 30.300 0.053 0.000 1.140 54 R HN 0.470 nan 8.270 nan 0.000 0.540 55 P HA -0.176 nan 4.420 nan 0.000 0.216 55 P C 1.118 178.438 177.300 0.034 0.000 1.150 55 P CA 1.364 64.484 63.100 0.032 0.000 0.843 55 P CB 0.370 32.089 31.700 0.032 0.000 0.787 56 A N -0.614 122.233 122.820 0.045 0.000 2.024 56 A HA -0.141 4.180 4.320 0.000 0.000 0.220 56 A C 1.966 179.575 177.584 0.042 0.000 1.164 56 A CA 2.268 54.334 52.037 0.048 0.000 0.643 56 A CB -1.349 17.693 19.000 0.069 0.000 0.806 56 A HN 0.263 nan 8.150 nan 0.000 0.451 57 V N -5.486 114.452 119.914 0.041 0.000 3.477 57 V HA 0.574 4.695 4.120 0.000 0.000 0.297 57 V C 1.334 177.443 176.094 0.026 0.000 1.433 57 V CA 0.702 63.024 62.300 0.036 0.000 1.052 57 V CB -0.596 31.254 31.823 0.046 0.000 0.895 57 V HN 1.444 nan 8.190 nan 0.000 0.438 58 G N 1.437 110.251 108.800 0.024 0.000 2.168 58 G HA2 -0.229 3.731 3.960 0.000 0.000 0.263 58 G HA3 -0.229 3.731 3.960 0.000 0.000 0.263 58 G C -0.167 174.741 174.900 0.014 0.000 0.977 58 G CA 1.230 46.340 45.100 0.017 0.000 0.659 58 G HN 1.466 nan 8.290 nan 0.000 0.533 59 L N -4.575 116.659 121.223 0.018 0.000 2.510 59 L HA 1.014 5.354 4.340 0.000 0.000 0.252 59 L C -0.144 176.737 176.870 0.019 0.000 1.091 59 L CA -1.144 53.704 54.840 0.013 0.000 0.888 59 L CB 1.151 43.215 42.059 0.008 0.000 1.507 59 L HN 1.016 nan 8.230 nan 0.000 0.407 60 A N 1.062 123.889 122.820 0.012 0.000 2.511 60 A HA 0.805 5.125 4.320 0.000 0.000 0.340 60 A C -2.500 175.091 177.584 0.011 0.000 1.396 60 A CA -1.338 50.709 52.037 0.017 0.000 0.887 60 A CB -0.574 18.433 19.000 0.012 0.000 1.145 60 A HN 0.612 nan 8.150 nan 0.000 0.497 61 P HA 0.215 nan 4.420 nan 0.000 0.274 61 P C -0.492 176.830 177.300 0.038 0.000 1.246 61 P CA -0.418 62.700 63.100 0.029 0.000 0.795 61 P CB 0.986 32.727 31.700 0.069 0.000 1.006 62 L N 1.616 122.854 121.223 0.025 0.000 2.315 62 L HA 0.227 4.567 4.340 0.000 0.000 0.283 62 L C 0.493 177.485 176.870 0.203 0.000 1.089 62 L CA 0.562 55.426 54.840 0.041 0.000 0.833 62 L CB -0.425 41.551 42.059 -0.138 0.000 1.170 62 L HN 0.380 nan 8.230 nan 0.000 0.442 63 E N 4.590 124.919 120.200 0.215 0.000 2.447 63 E HA 0.641 4.991 4.350 0.000 0.000 0.251 63 E C -1.023 175.749 176.600 0.287 0.000 0.910 63 E CA -0.973 55.566 56.400 0.233 0.000 0.841 63 E CB 2.001 31.790 29.700 0.147 0.000 1.403 63 E HN 0.572 nan 8.360 nan 0.000 0.400 64 I N -2.750 117.923 120.570 0.172 0.000 2.892 64 I HA 0.527 4.697 4.170 0.000 0.000 0.306 64 I C -2.687 173.447 176.117 0.028 0.000 1.078 64 I CA -3.127 58.211 61.300 0.064 0.000 1.032 64 I CB 1.653 39.659 38.000 0.010 0.000 1.229 64 I HN 0.100 nan 8.210 nan 0.000 0.435 65 P HA 0.134 nan 4.420 nan 0.000 0.258 65 P C -0.777 176.530 177.300 0.012 0.000 1.172 65 P CA 0.582 63.667 63.100 -0.024 0.000 0.762 65 P CB 0.328 31.989 31.700 -0.064 0.000 0.764 66 A N 2.837 125.673 122.820 0.026 0.000 2.599 66 A HA 0.904 5.224 4.320 0.000 0.000 0.290 66 A C -0.501 177.109 177.584 0.043 0.000 1.101 66 A CA -0.018 52.046 52.037 0.046 0.000 0.674 66 A CB 1.669 20.714 19.000 0.074 0.000 1.277 66 A HN 0.655 nan 8.150 nan 0.000 0.419 67 G N -1.033 107.798 108.800 0.052 0.000 2.342 67 G HA2 0.587 4.548 3.960 0.000 0.000 0.297 67 G HA3 0.587 4.548 3.960 0.000 0.000 0.297 67 G C -2.097 172.842 174.900 0.065 0.000 1.313 67 G CA -0.740 44.392 45.100 0.053 0.000 0.830 67 G HN 0.881 nan 8.290 nan 0.000 0.506 68 L N 0.588 121.850 121.223 0.064 0.000 2.371 68 L HA 0.499 4.839 4.340 0.000 0.000 0.272 68 L C 0.793 177.683 176.870 0.033 0.000 1.124 68 L CA -0.425 54.456 54.840 0.069 0.000 0.816 68 L CB 1.203 43.295 42.059 0.054 0.000 1.129 68 L HN 0.406 nan 8.230 nan 0.000 0.448 69 I N 3.586 124.177 120.570 0.035 0.000 2.436 69 I HA 0.087 4.257 4.170 0.000 0.000 0.289 69 I C 0.598 176.712 176.117 -0.006 0.000 1.083 69 I CA -0.450 60.851 61.300 0.002 0.000 1.372 69 I CB 0.289 38.287 38.000 -0.002 0.000 1.408 69 I HN 0.525 nan 8.210 nan 0.000 0.516 70 E N 7.780 127.968 120.200 -0.019 0.000 2.371 70 E HA 0.271 4.621 4.350 0.000 0.000 0.257 70 E C -2.175 174.411 176.600 -0.024 0.000 1.134 70 E CA -1.806 54.581 56.400 -0.021 0.000 0.919 70 E CB 0.060 29.745 29.700 -0.024 0.000 1.025 70 E HN 0.280 nan 8.360 nan 0.000 0.438 71 P HA 0.040 nan 4.420 nan 0.000 0.265 71 P C 0.677 177.960 177.300 -0.028 0.000 1.193 71 P CA 1.110 64.196 63.100 -0.024 0.000 0.765 71 P CB 0.425 32.111 31.700 -0.023 0.000 0.823 72 G N 1.920 110.702 108.800 -0.029 0.000 2.299 72 G HA2 -0.212 3.748 3.960 0.000 0.000 0.237 72 G HA3 -0.212 3.748 3.960 0.000 0.000 0.237 72 G C 0.020 174.896 174.900 -0.040 0.000 1.027 72 G CA 0.211 45.292 45.100 -0.032 0.000 0.619 72 G HN 0.646 nan 8.290 nan 0.000 0.513 73 E N 1.421 121.594 120.200 -0.046 0.000 2.250 73 E HA 0.590 4.940 4.350 0.000 0.000 0.269 73 E C -0.348 176.209 176.600 -0.072 0.000 1.018 73 E CA -0.406 55.959 56.400 -0.059 0.000 0.873 73 E CB 1.123 30.784 29.700 -0.064 0.000 1.134 73 E HN 0.425 nan 8.360 nan 0.000 0.403 74 D N 0.187 120.534 120.400 -0.089 0.000 2.487 74 D HA 0.231 4.871 4.640 0.000 0.000 0.262 74 D C -2.036 174.183 176.300 -0.136 0.000 1.130 74 D CA -2.307 51.626 54.000 -0.112 0.000 1.038 74 D CB 0.207 40.944 40.800 -0.104 0.000 1.142 74 D HN 0.078 nan 8.370 nan 0.000 0.575 75 P HA -0.163 nan 4.420 nan 0.000 0.215 75 P C 1.601 178.758 177.300 -0.239 0.000 1.163 75 P CA 0.806 63.842 63.100 -0.107 0.000 0.894 75 P CB 0.034 31.682 31.700 -0.086 0.000 0.791 76 L N 0.255 121.356 121.223 -0.202 0.000 2.012 76 L HA -0.216 4.124 4.340 0.000 0.000 0.210 76 L C 2.034 178.667 176.870 -0.395 0.000 1.073 76 L CA 1.997 56.558 54.840 -0.466 0.000 0.748 76 L CB -1.352 40.639 42.059 -0.113 0.000 0.891 76 L HN -0.033 nan 8.230 nan 0.000 0.431 77 E N -0.652 119.414 120.200 -0.224 0.000 2.110 77 E HA -0.182 4.168 4.350 0.000 0.000 0.193 77 E C 2.158 178.653 176.600 -0.174 0.000 0.988 77 E CA 1.057 57.356 56.400 -0.168 0.000 0.804 77 E CB -0.330 29.303 29.700 -0.111 0.000 0.745 77 E HN 0.667 nan 8.360 nan 0.000 0.458 78 A N 1.466 124.176 122.820 -0.184 0.000 1.898 78 A HA -0.054 4.266 4.320 0.000 0.000 0.216 78 A C 2.400 179.872 177.584 -0.187 0.000 1.181 78 A CA 1.473 53.423 52.037 -0.144 0.000 0.620 78 A CB -0.619 18.320 19.000 -0.102 0.000 0.819 78 A HN 0.285 nan 8.150 nan 0.000 0.442 79 A N -0.119 122.496 122.820 -0.342 0.000 1.908 79 A HA -0.206 4.114 4.320 0.000 0.000 0.218 79 A C 2.291 179.719 177.584 -0.260 0.000 1.181 79 A CA 1.803 53.605 52.037 -0.392 0.000 0.627 79 A CB -0.558 17.873 19.000 -0.949 0.000 0.818 79 A HN 0.542 nan 8.150 nan 0.000 0.445 80 R N -0.343 120.003 120.500 -0.255 0.000 2.073 80 R HA -0.170 4.170 4.340 0.000 0.000 0.234 80 R C 2.463 178.699 176.300 -0.107 0.000 1.134 80 R CA 1.788 57.793 56.100 -0.158 0.000 0.952 80 R CB -0.383 29.834 30.300 -0.138 0.000 0.850 80 R HN 0.578 nan 8.270 nan 0.000 0.433 81 R N 0.337 120.775 120.500 -0.102 0.000 2.083 81 R HA -0.137 4.203 4.340 0.000 0.000 0.237 81 R C 2.000 178.265 176.300 -0.057 0.000 1.137 81 R CA 1.807 57.865 56.100 -0.069 0.000 0.951 81 R CB -0.123 30.139 30.300 -0.063 0.000 0.851 81 R HN 0.231 nan 8.270 nan 0.000 0.434 82 E N 0.760 120.922 120.200 -0.064 0.000 2.085 82 E HA -0.212 4.138 4.350 0.000 0.000 0.194 82 E C 1.974 178.546 176.600 -0.046 0.000 0.994 82 E CA 0.944 57.317 56.400 -0.045 0.000 0.801 82 E CB -0.340 29.337 29.700 -0.039 0.000 0.743 82 E HN 0.274 nan 8.360 nan 0.000 0.453 83 L N 0.793 121.980 121.223 -0.060 0.000 2.046 83 L HA -0.105 4.236 4.340 0.000 0.000 0.208 83 L C 2.166 179.013 176.870 -0.039 0.000 1.077 83 L CA 2.077 56.884 54.840 -0.055 0.000 0.747 83 L CB -0.728 41.296 42.059 -0.059 0.000 0.896 83 L HN 0.043 nan 8.230 nan 0.000 0.432 84 A N -0.811 121.987 122.820 -0.037 0.000 1.855 84 A HA -0.182 4.139 4.320 0.000 0.000 0.215 84 A C 2.145 179.718 177.584 -0.018 0.000 1.191 84 A CA 1.618 53.641 52.037 -0.023 0.000 0.613 84 A CB -0.629 18.355 19.000 -0.026 0.000 0.829 84 A HN 0.577 nan 8.150 nan 0.000 0.442 85 E N -0.157 120.031 120.200 -0.021 0.000 2.077 85 E HA -0.189 4.161 4.350 0.000 0.000 0.193 85 E C 1.909 178.502 176.600 -0.012 0.000 0.989 85 E CA 1.404 57.796 56.400 -0.014 0.000 0.800 85 E CB -0.184 29.507 29.700 -0.015 0.000 0.746 85 E HN 0.732 nan 8.360 nan 0.000 0.452 86 E N -0.350 119.839 120.200 -0.018 0.000 2.230 86 E HA -0.057 4.293 4.350 0.000 0.000 0.192 86 E C 1.726 178.309 176.600 -0.028 0.000 0.987 86 E CA 1.419 57.808 56.400 -0.020 0.000 0.841 86 E CB 0.326 30.012 29.700 -0.023 0.000 0.783 86 E HN 0.271 nan 8.360 nan 0.000 0.481 87 T N -4.162 110.373 114.554 -0.031 0.000 3.016 87 T HA 0.302 4.652 4.350 0.000 0.000 0.271 87 T C 1.396 176.100 174.700 0.007 0.000 0.968 87 T CA 0.335 62.416 62.100 -0.031 0.000 0.891 87 T CB 0.954 69.774 68.868 -0.079 0.000 1.149 87 T HN 0.182 nan 8.240 nan 0.000 0.524 88 G N 1.655 110.458 108.800 0.005 0.000 2.160 88 G HA2 -0.197 3.763 3.960 0.000 0.000 0.251 88 G HA3 -0.197 3.763 3.960 0.000 0.000 0.251 88 G C -0.140 174.776 174.900 0.026 0.000 1.008 88 G CA 0.674 45.784 45.100 0.017 0.000 0.724 88 G HN 0.696 nan 8.290 nan 0.000 0.514 89 L N -0.304 120.932 121.223 0.022 0.000 2.286 89 L HA 0.908 5.248 4.340 0.000 0.000 0.265 89 L C 0.541 177.418 176.870 0.012 0.000 1.012 89 L CA -0.478 54.383 54.840 0.034 0.000 0.818 89 L CB 2.249 44.347 42.059 0.065 0.000 1.337 89 L HN 0.487 nan 8.230 nan 0.000 0.438 90 S N -0.895 114.815 115.700 0.018 0.000 2.579 90 S HA 0.965 5.435 4.470 0.000 0.000 0.272 90 S C -0.715 173.893 174.600 0.013 0.000 1.141 90 S CA -0.120 58.080 58.200 0.001 0.000 0.843 90 S CB 2.346 65.543 63.200 -0.005 0.000 1.122 90 S HN 1.061 nan 8.310 nan 0.000 0.468 91 G N 0.263 109.066 108.800 0.003 0.000 2.561 91 G HA2 0.508 4.468 3.960 0.000 0.000 0.310 91 G HA3 0.508 4.468 3.960 0.000 0.000 0.310 91 G C -2.288 172.616 174.900 0.007 0.000 1.292 91 G CA -0.747 44.362 45.100 0.014 0.000 0.811 91 G HN 0.668 nan 8.290 nan 0.000 0.482 92 D N 0.867 121.277 120.400 0.017 0.000 2.313 92 D HA 0.472 5.113 4.640 0.000 0.000 0.239 92 D C -0.473 175.845 176.300 0.029 0.000 1.142 92 D CA 0.020 54.031 54.000 0.019 0.000 0.847 92 D CB 1.970 42.782 40.800 0.021 0.000 1.082 92 D HN -0.012 nan 8.370 nan 0.000 0.480 93 L N 2.182 123.425 121.223 0.035 0.000 2.295 93 L HA 0.368 4.708 4.340 0.000 0.000 0.285 93 L C 0.627 177.584 176.870 0.146 0.000 1.035 93 L CA -0.223 54.666 54.840 0.083 0.000 0.806 93 L CB 1.666 43.745 42.059 0.033 0.000 1.214 93 L HN 0.178 nan 8.230 nan 0.000 0.426 94 T N 1.947 116.597 114.554 0.160 0.000 2.841 94 T HA 0.290 4.640 4.350 0.000 0.000 0.285 94 T C -0.847 173.866 174.700 0.022 0.000 0.991 94 T CA -0.426 61.733 62.100 0.099 0.000 0.966 94 T CB 0.799 69.666 68.868 -0.003 0.000 0.962 94 T HN 0.265 nan 8.240 nan 0.000 0.438 95 Y N 3.598 123.788 120.300 -0.183 0.000 2.526 95 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 95 Y C 0.313 175.878 175.900 -0.557 0.000 1.156 95 Y CA -0.353 57.361 58.100 -0.643 0.000 1.419 95 Y CB 0.240 38.399 38.460 -0.502 0.000 1.250 95 Y HN 0.659 nan 8.280 nan 0.000 0.540 96 L N 5.672 125.988 121.223 -1.511 0.000 2.488 96 L HA 0.305 4.645 4.340 0.000 0.000 0.186 96 L C -0.524 175.411 176.870 -1.559 0.000 1.124 96 L CA 0.190 54.120 54.840 -1.517 0.000 0.838 96 L CB 0.082 40.968 42.059 -1.956 0.000 1.107 96 L HN 0.693 nan 8.230 nan 0.000 0.494 97 F N -2.892 116.366 119.950 -1.154 0.000 2.978 97 F HA 0.527 5.055 4.527 0.000 0.000 0.324 97 F C -0.829 174.751 175.800 -0.367 0.000 1.157 97 F CA -1.110 56.495 58.000 -0.660 0.000 0.879 97 F CB 1.029 39.852 39.000 -0.294 0.000 1.364 97 F HN -0.153 nan 8.300 nan 0.000 0.465 98 S N -0.104 115.710 115.700 0.190 0.000 2.651 98 S HA 0.909 5.379 4.470 0.000 0.000 0.279 98 S C -1.727 172.863 174.600 -0.016 0.000 1.148 98 S CA -0.687 57.502 58.200 -0.019 0.000 0.837 98 S CB 2.552 65.570 63.200 -0.304 0.000 1.138 98 S HN 1.716 nan 8.310 nan 0.000 0.478 99 Y N -1.921 118.202 120.300 -0.295 0.000 2.592 99 Y HA 0.757 5.307 4.550 0.000 0.000 0.334 99 Y C -1.983 173.710 175.900 -0.344 0.000 1.136 99 Y CA -1.918 56.023 58.100 -0.264 0.000 1.042 99 Y CB 0.398 38.771 38.460 -0.145 0.000 1.325 99 Y HN 0.589 nan 8.280 nan 0.000 0.457 100 F N 2.660 122.606 119.950 -0.007 0.000 2.424 100 F HA 0.352 4.879 4.527 0.000 0.000 0.356 100 F C 1.566 177.398 175.800 0.052 0.000 1.110 100 F CA -0.344 57.603 58.000 -0.087 0.000 1.161 100 F CB 1.789 40.748 39.000 -0.069 0.000 1.115 100 F HN 0.657 nan 8.300 nan 0.000 0.507 101 V N 0.197 120.179 119.914 0.113 0.000 2.392 101 V HA -0.145 3.975 4.120 0.000 0.000 0.249 101 V C 0.738 176.906 176.094 0.122 0.000 1.059 101 V CA 1.898 64.309 62.300 0.184 0.000 1.051 101 V CB -0.323 31.525 31.823 0.041 0.000 0.658 101 V HN 0.700 nan 8.190 nan 0.000 0.455 102 S N 0.689 116.397 115.700 0.014 0.000 2.769 102 S HA 0.373 4.843 4.470 0.000 0.000 0.150 102 S C -1.732 172.790 174.600 -0.130 0.000 1.034 102 S CA -0.139 58.054 58.200 -0.013 0.000 1.096 102 S CB 1.213 64.430 63.200 0.027 0.000 1.567 102 S HN 0.436 nan 8.310 nan 0.000 0.435 103 P HA 0.003 nan 4.420 nan 0.000 0.226 103 P C 1.460 178.688 177.300 -0.120 0.000 1.146 103 P CA 0.971 63.979 63.100 -0.154 0.000 0.773 103 P CB -0.247 31.362 31.700 -0.153 0.000 0.772 104 G N -0.617 108.179 108.800 -0.007 0.000 2.484 104 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 104 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 104 G C 0.994 176.004 174.900 0.182 0.000 1.130 104 G CA 0.603 45.752 45.100 0.082 0.000 0.784 104 G HN 0.461 nan 8.290 nan 0.000 0.543 105 F N -1.923 118.034 119.950 0.011 0.000 2.897 105 F HA 0.441 4.969 4.527 0.000 0.000 0.364 105 F C -0.065 175.753 175.800 0.030 0.000 0.940 105 F CA 0.132 58.150 58.000 0.030 0.000 1.106 105 F CB 0.650 39.678 39.000 0.047 0.000 1.034 105 F HN -0.045 nan 8.300 nan 0.000 0.583 106 T N 0.966 115.059 114.554 -0.767 0.000 2.916 106 T HA 0.355 4.706 4.350 0.000 0.000 0.292 106 T C -0.356 174.175 174.700 -0.282 0.000 1.055 106 T CA 0.033 61.805 62.100 -0.547 0.000 1.009 106 T CB 1.564 69.927 68.868 -0.841 0.000 1.118 106 T HN 0.316 nan 8.240 nan 0.000 0.497 107 D N 1.358 121.691 120.400 -0.111 0.000 2.363 107 D HA 0.078 4.718 4.640 0.000 0.000 0.214 107 D C 0.474 176.861 176.300 0.145 0.000 1.093 107 D CA -0.264 53.736 54.000 -0.000 0.000 0.837 107 D CB -0.137 40.678 40.800 0.026 0.000 0.948 107 D HN 0.692 nan 8.370 nan 0.000 0.507 108 E N 1.352 121.555 120.200 0.006 0.000 2.480 108 E HA -0.038 4.312 4.350 0.000 0.000 0.258 108 E C -0.444 176.129 176.600 -0.046 0.000 0.984 108 E CA 0.032 56.388 56.400 -0.074 0.000 0.930 108 E CB 0.486 29.932 29.700 -0.424 0.000 0.936 108 E HN 0.063 nan 8.360 nan 0.000 0.466 109 K N 3.222 123.542 120.400 -0.133 0.000 2.292 109 K HA 0.296 4.616 4.320 0.000 0.000 0.257 109 K C -1.435 174.883 176.600 -0.471 0.000 0.940 109 K CA -0.598 55.405 56.287 -0.474 0.000 0.811 109 K CB 1.729 33.871 32.500 -0.595 0.000 1.120 109 K HN 0.404 nan 8.250 nan 0.000 0.428 110 T N 3.439 117.543 114.554 -0.751 0.000 2.770 110 T HA 0.275 4.626 4.350 0.000 0.000 0.283 110 T C -1.173 173.218 174.700 -0.514 0.000 0.988 110 T CA -0.611 61.139 62.100 -0.583 0.000 0.957 110 T CB 0.454 68.843 68.868 -0.798 0.000 0.930 110 T HN 0.504 nan 8.240 nan 0.000 0.443 111 H N 1.006 120.044 119.070 -0.052 0.000 2.552 111 H HA 0.512 5.068 4.556 0.000 0.000 0.311 111 H C -0.162 175.250 175.328 0.139 0.000 1.071 111 H CA -0.481 55.630 56.048 0.105 0.000 1.307 111 H CB 0.630 30.535 29.762 0.238 0.000 1.416 111 H HN 0.291 nan 8.280 nan 0.000 0.464 112 V N 4.876 124.808 119.914 0.029 0.000 2.481 112 V HA 0.306 4.427 4.120 0.000 0.000 0.286 112 V C -0.342 175.469 176.094 -0.472 0.000 1.042 112 V CA -0.508 61.749 62.300 -0.072 0.000 0.928 112 V CB 0.331 32.147 31.823 -0.013 0.000 0.986 112 V HN 0.519 nan 8.190 nan 0.000 0.462 113 F N 3.612 123.445 119.950 -0.194 0.000 2.579 113 F HA 0.711 5.239 4.527 0.001 0.000 0.324 113 F C -0.296 175.351 175.800 -0.254 0.000 1.058 113 F CA -0.968 56.906 58.000 -0.211 0.000 0.944 113 F CB 1.889 40.847 39.000 -0.071 0.000 1.245 113 F HN 0.314 nan 8.300 nan 0.000 0.477 114 L N 2.110 123.297 121.223 -0.060 0.000 2.307 114 L HA 0.873 5.214 4.340 0.000 0.000 0.284 114 L C -0.773 176.111 176.870 0.024 0.000 1.023 114 L CA -0.393 54.402 54.840 -0.076 0.000 0.810 114 L CB 1.126 43.114 42.059 -0.119 0.000 1.231 114 L HN 0.668 nan 8.230 nan 0.000 0.423 115 A N 4.650 127.486 122.820 0.026 0.000 2.330 115 A HA 0.830 5.150 4.320 0.000 0.000 0.327 115 A C -0.748 176.866 177.584 0.050 0.000 1.155 115 A CA -0.499 51.559 52.037 0.035 0.000 0.803 115 A CB 0.753 19.766 19.000 0.021 0.000 1.208 115 A HN 0.804 nan 8.150 nan 0.000 0.477 116 E N 0.570 120.798 120.200 0.047 0.000 2.410 116 E HA 0.411 4.761 4.350 0.000 0.000 0.269 116 E C -0.879 175.748 176.600 0.045 0.000 0.937 116 E CA -1.250 55.182 56.400 0.053 0.000 0.793 116 E CB 1.349 31.076 29.700 0.046 0.000 1.314 116 E HN 0.753 nan 8.360 nan 0.000 0.447 117 N N 0.812 119.538 118.700 0.044 0.000 2.714 117 N HA -0.207 4.533 4.740 0.000 0.000 0.253 117 N C -0.824 174.709 175.510 0.039 0.000 1.024 117 N CA -0.208 52.862 53.050 0.034 0.000 0.726 117 N CB -1.252 37.250 38.487 0.024 0.000 0.908 117 N HN 0.321 nan 8.380 nan 0.000 0.542 118 L N 0.113 121.370 121.223 0.058 0.000 2.499 118 L HA 0.152 4.492 4.340 0.000 0.000 0.273 118 L C 0.672 177.575 176.870 0.055 0.000 1.195 118 L CA 0.613 55.496 54.840 0.072 0.000 0.882 118 L CB 0.375 42.514 42.059 0.133 0.000 1.133 118 L HN 0.131 nan 8.230 nan 0.000 0.483 119 K N 2.179 122.607 120.400 0.046 0.000 2.371 119 K HA 0.350 4.670 4.320 0.000 0.000 0.251 119 K C -0.823 175.802 176.600 0.042 0.000 0.934 119 K CA -0.661 55.648 56.287 0.035 0.000 0.798 119 K CB 1.946 34.459 32.500 0.021 0.000 1.204 119 K HN 0.389 nan 8.250 nan 0.000 0.427 120 E N 1.655 121.879 120.200 0.040 0.000 2.229 120 E HA 0.127 4.477 4.350 0.000 0.000 0.283 120 E C 0.249 176.865 176.600 0.027 0.000 1.030 120 E CA -0.317 56.109 56.400 0.043 0.000 0.836 120 E CB 0.780 30.509 29.700 0.048 0.000 1.068 120 E HN 0.461 nan 8.360 nan 0.000 0.401 121 V N 0.486 120.414 119.914 0.023 0.000 3.635 121 V HA 0.337 4.457 4.120 0.000 0.000 0.266 121 V C 0.287 176.388 176.094 0.012 0.000 1.316 121 V CA 0.067 62.375 62.300 0.013 0.000 1.060 121 V CB -0.026 31.801 31.823 0.007 0.000 0.820 121 V HN 0.493 nan 8.190 nan 0.000 0.447 131 I N 1.649 122.228 120.570 0.015 0.000 2.404 131 I HA 0.481 4.651 4.170 0.000 0.000 0.293 131 I C -0.538 175.587 176.117 0.012 0.000 0.992 131 I CA -0.380 60.928 61.300 0.014 0.000 1.149 131 I CB 1.515 39.520 38.000 0.009 0.000 1.315 131 I HN 0.551 nan 8.210 nan 0.000 0.446 132 E N 6.768 126.978 120.200 0.015 0.000 2.146 132 E HA 0.301 4.651 4.350 0.000 0.000 0.282 132 E C -1.345 175.259 176.600 0.007 0.000 0.989 132 E CA -0.664 55.747 56.400 0.017 0.000 0.799 132 E CB 1.512 31.226 29.700 0.023 0.000 1.088 132 E HN 0.445 nan 8.360 nan 0.000 0.397 133 V N 5.255 125.167 119.914 -0.003 0.000 2.432 133 V HA 0.117 4.238 4.120 0.000 0.000 0.271 133 V C -0.063 176.019 176.094 -0.020 0.000 1.046 133 V CA -0.406 61.859 62.300 -0.057 0.000 0.945 133 V CB 1.283 33.065 31.823 -0.068 0.000 0.992 133 V HN 0.467 nan 8.190 nan 0.000 0.471 134 V N 5.146 125.041 119.914 -0.031 0.000 2.276 134 V HA 0.290 4.410 4.120 0.000 0.000 0.268 134 V C -0.496 175.685 176.094 0.144 0.000 1.032 134 V CA -0.816 61.537 62.300 0.088 0.000 0.810 134 V CB 0.566 32.465 31.823 0.126 0.000 1.060 134 V HN 0.887 nan 8.190 nan 0.000 0.446 135 W N 5.230 126.610 121.300 0.133 0.000 2.303 135 W HA 0.595 5.255 4.660 0.000 0.000 0.318 135 W C 0.193 176.812 176.519 0.166 0.000 1.362 135 W CA 0.057 57.469 57.345 0.112 0.000 1.234 135 W CB 0.765 30.256 29.460 0.053 0.000 1.248 135 W HN 0.403 nan 8.180 nan 0.000 0.546 136 M N 3.461 123.359 119.600 0.497 0.000 2.414 136 M HA 0.351 4.832 4.480 0.000 0.000 0.287 136 M C -0.654 175.862 176.300 0.359 0.000 1.181 136 M CA -0.785 54.757 55.300 0.403 0.000 0.933 136 M CB 1.540 34.369 32.600 0.382 0.000 1.732 136 M HN 0.382 nan 8.290 nan 0.000 0.486 137 R N 3.886 124.504 120.500 0.196 0.000 2.522 137 R HA 0.128 4.469 4.340 0.000 0.000 0.284 137 R C -2.003 174.355 176.300 0.097 0.000 1.032 137 R CA -1.142 55.001 56.100 0.073 0.000 1.049 137 R CB 0.084 30.414 30.300 0.050 0.000 0.956 137 R HN 0.387 nan 8.270 nan 0.000 0.422 138 P HA -0.176 nan 4.420 nan 0.000 0.218 138 P C 0.318 177.732 177.300 0.190 0.000 1.148 138 P CA 1.228 64.332 63.100 0.007 0.000 0.822 138 P CB 0.314 31.655 31.700 -0.598 0.000 0.784 139 E N -0.681 119.596 120.200 0.128 0.000 2.153 139 E HA -0.197 4.153 4.350 0.000 0.000 0.194 139 E C 1.969 178.687 176.600 0.197 0.000 0.988 139 E CA 0.978 57.543 56.400 0.275 0.000 0.811 139 E CB -0.580 29.253 29.700 0.223 0.000 0.746 139 E HN 0.213 nan 8.360 nan 0.000 0.466 140 E N 0.241 120.525 120.200 0.141 0.000 2.107 140 E HA 0.008 4.358 4.350 0.000 0.000 0.191 140 E C 1.812 178.461 176.600 0.083 0.000 0.982 140 E CA 1.076 57.537 56.400 0.102 0.000 0.809 140 E CB -0.252 29.499 29.700 0.084 0.000 0.756 140 E HN 0.227 nan 8.360 nan 0.000 0.459 141 A N 0.425 123.308 122.820 0.105 0.000 1.898 141 A HA -0.119 4.201 4.320 0.000 0.000 0.216 141 A C 2.153 179.836 177.584 0.166 0.000 1.181 141 A CA 1.404 53.457 52.037 0.026 0.000 0.620 141 A CB -0.753 18.218 19.000 -0.048 0.000 0.819 141 A HN 0.357 nan 8.150 nan 0.000 0.442 142 L N 0.209 121.617 121.223 0.309 0.000 1.994 142 L HA -0.174 4.166 4.340 0.000 0.000 0.208 142 L C 2.327 179.315 176.870 0.197 0.000 1.071 142 L CA 2.795 57.834 54.840 0.332 0.000 0.745 142 L CB -0.717 41.504 42.059 0.270 0.000 0.892 142 L HN 0.619 nan 8.230 nan 0.000 0.431 143 E N -0.748 119.530 120.200 0.131 0.000 2.077 143 E HA -0.256 4.094 4.350 0.000 0.000 0.193 143 E C 2.319 178.934 176.600 0.026 0.000 0.989 143 E CA 1.192 57.635 56.400 0.072 0.000 0.800 143 E CB -0.104 29.634 29.700 0.062 0.000 0.746 143 E HN 0.470 nan 8.360 nan 0.000 0.452 144 R N -0.455 120.048 120.500 0.004 0.000 2.096 144 R HA -0.153 4.187 4.340 0.000 0.000 0.235 144 R C 2.633 178.875 176.300 -0.096 0.000 1.127 144 R CA 1.451 57.518 56.100 -0.054 0.000 0.968 144 R CB -0.553 29.697 30.300 -0.083 0.000 0.861 144 R HN 0.445 nan 8.270 nan 0.000 0.440 145 H N 1.143 120.087 119.070 -0.211 0.000 2.357 145 H HA -0.064 4.492 4.556 0.000 0.000 0.301 145 H C 1.619 176.875 175.328 -0.120 0.000 1.082 145 H CA 1.444 57.322 56.048 -0.283 0.000 1.342 145 H CB 0.295 29.773 29.762 -0.474 0.000 1.389 145 H HN 0.245 nan 8.280 nan 0.000 0.511 146 Q N 0.216 119.964 119.800 -0.087 0.000 2.291 146 Q HA -0.096 4.245 4.340 0.000 0.000 0.206 146 Q C 2.081 178.001 176.000 -0.133 0.000 0.976 146 Q CA 1.010 56.754 55.803 -0.099 0.000 0.875 146 Q CB 0.113 28.858 28.738 0.011 0.000 0.927 146 Q HN 0.423 nan 8.270 nan 0.000 0.450 147 R N -1.033 119.394 120.500 -0.122 0.000 2.310 147 R HA 0.085 4.425 4.340 0.000 0.000 0.202 147 R C 0.920 177.143 176.300 -0.129 0.000 0.933 147 R CA 0.530 56.570 56.100 -0.100 0.000 1.054 147 R CB 0.513 30.773 30.300 -0.066 0.000 0.985 147 R HN 0.317 nan 8.270 nan 0.000 0.489 148 G N 1.112 109.791 108.800 -0.203 0.000 2.136 148 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 148 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 148 G C 0.710 175.522 174.900 -0.147 0.000 0.989 148 G CA 0.447 45.431 45.100 -0.194 0.000 0.682 148 G HN 0.359 nan 8.290 nan 0.000 0.522 149 E N -0.353 119.762 120.200 -0.142 0.000 2.086 149 E HA 0.142 4.493 4.350 0.000 0.000 0.190 149 E C 1.382 177.910 176.600 -0.121 0.000 0.975 149 E CA 1.698 58.032 56.400 -0.109 0.000 0.813 149 E CB 0.195 29.840 29.700 -0.092 0.000 0.768 149 E HN 1.137 nan 8.360 nan 0.000 0.457 150 V N -0.733 119.082 119.914 -0.165 0.000 2.962 150 V HA 0.545 4.665 4.120 0.000 0.000 0.313 150 V C -0.637 175.357 176.094 -0.166 0.000 1.099 150 V CA -1.018 61.172 62.300 -0.183 0.000 0.971 150 V CB 2.238 33.905 31.823 -0.259 0.000 1.028 150 V HN -0.167 nan 8.190 nan 0.000 0.430 151 E N 1.929 122.055 120.200 -0.123 0.000 2.227 151 E HA 0.594 4.944 4.350 0.000 0.000 0.268 151 E C -1.360 175.162 176.600 -0.129 0.000 0.990 151 E CA -0.341 56.043 56.400 -0.026 0.000 0.856 151 E CB 2.305 32.019 29.700 0.022 0.000 1.159 151 E HN 0.727 nan 8.360 nan 0.000 0.401 152 F N 0.408 120.351 119.950 -0.012 0.000 2.492 152 F HA 0.243 4.770 4.527 0.000 0.000 0.327 152 F C 1.002 176.787 175.800 -0.026 0.000 1.079 152 F CA -0.780 57.163 58.000 -0.096 0.000 0.967 152 F CB 1.717 40.561 39.000 -0.260 0.000 1.169 152 F HN 0.325 nan 8.300 nan 0.000 0.472 153 S N 1.365 117.212 115.700 0.245 0.000 2.722 153 S HA 0.617 5.087 4.470 0.000 0.000 0.292 153 S C 0.738 175.400 174.600 0.104 0.000 1.135 153 S CA -0.298 57.994 58.200 0.153 0.000 1.003 153 S CB 1.583 64.869 63.200 0.143 0.000 1.067 153 S HN 0.788 nan 8.310 nan 0.000 0.546 154 A N 1.256 124.127 122.820 0.085 0.000 1.908 154 A HA -0.063 4.257 4.320 0.000 0.000 0.218 154 A C 2.376 179.963 177.584 0.005 0.000 1.181 154 A CA 2.347 54.392 52.037 0.014 0.000 0.627 154 A CB -2.078 16.961 19.000 0.065 0.000 0.818 154 A HN 1.175 nan 8.150 nan 0.000 0.445 155 T N -2.537 112.087 114.554 0.116 0.000 2.746 155 T HA -0.010 4.340 4.350 0.000 0.000 0.267 155 T C 1.922 176.672 174.700 0.084 0.000 1.039 155 T CA 1.682 63.862 62.100 0.133 0.000 1.142 155 T CB -1.034 67.930 68.868 0.161 0.000 0.866 155 T HN 0.434 nan 8.240 nan 0.000 0.444 156 G N 1.425 110.285 108.800 0.101 0.000 2.418 156 G HA2 -0.064 3.897 3.960 0.000 0.000 0.217 156 G HA3 -0.064 3.897 3.960 0.000 0.000 0.217 156 G C 1.478 176.246 174.900 -0.220 0.000 1.158 156 G CA 0.912 46.092 45.100 0.134 0.000 0.771 156 G HN 0.478 nan 8.290 nan 0.000 0.545 157 L N 0.777 121.714 121.223 -0.476 0.000 2.056 157 L HA 0.054 4.395 4.340 0.000 0.000 0.207 157 L C 2.873 179.561 176.870 -0.305 0.000 1.078 157 L CA 1.305 55.716 54.840 -0.715 0.000 0.749 157 L CB -0.500 41.237 42.059 -0.536 0.000 0.901 157 L HN 0.068 nan 8.230 nan 0.000 0.433 158 V N 0.173 119.985 119.914 -0.170 0.000 2.343 158 V HA -0.229 3.891 4.120 0.000 0.000 0.247 158 V C 2.592 178.741 176.094 0.092 0.000 1.051 158 V CA 1.817 64.077 62.300 -0.066 0.000 1.036 158 V CB -1.503 30.273 31.823 -0.078 0.000 0.654 158 V HN 0.648 nan 8.190 nan 0.000 0.451 159 G N -0.440 108.412 108.800 0.087 0.000 2.421 159 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 159 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 159 G C 1.678 176.711 174.900 0.221 0.000 1.171 159 G CA 1.199 46.392 45.100 0.155 0.000 0.775 159 G HN 0.378 nan 8.290 nan 0.000 0.543 160 V N 1.023 121.028 119.914 0.152 0.000 2.295 160 V HA -0.141 3.980 4.120 0.000 0.000 0.246 160 V C 2.931 179.230 176.094 0.342 0.000 1.049 160 V CA 1.576 64.017 62.300 0.234 0.000 1.024 160 V CB -0.472 31.377 31.823 0.044 0.000 0.648 160 V HN 0.340 nan 8.190 nan 0.000 0.447 161 L N -1.437 119.887 121.223 0.168 0.000 2.056 161 L HA -0.198 4.142 4.340 0.000 0.000 0.207 161 L C 2.510 179.490 176.870 0.183 0.000 1.078 161 L CA 1.963 56.886 54.840 0.138 0.000 0.749 161 L CB -0.745 41.317 42.059 0.005 0.000 0.901 161 L HN 0.393 nan 8.230 nan 0.000 0.433 162 Y N -0.012 120.391 120.300 0.172 0.000 2.165 162 Y HA -0.373 4.177 4.550 0.000 0.000 0.286 162 Y C 2.697 178.747 175.900 0.249 0.000 1.155 162 Y CA 1.765 60.035 58.100 0.284 0.000 1.164 162 Y CB -0.523 38.154 38.460 0.361 0.000 0.978 162 Y HN 0.173 nan 8.280 nan 0.000 0.513 163 Y N 0.026 120.410 120.300 0.140 0.000 2.070 163 Y HA -0.326 4.224 4.550 0.001 0.000 0.280 163 Y C 2.682 178.503 175.900 -0.132 0.000 1.148 163 Y CA 2.442 60.539 58.100 -0.005 0.000 1.125 163 Y CB -1.103 37.351 38.460 -0.010 0.000 0.975 163 Y HN 0.196 nan 8.280 nan 0.000 0.492 164 H N -0.265 118.758 119.070 -0.079 0.000 2.460 164 H HA -0.148 4.408 4.556 0.000 0.000 0.297 164 H C 2.176 177.276 175.328 -0.380 0.000 1.103 164 H CA 1.333 57.243 56.048 -0.230 0.000 1.292 164 H CB -0.321 29.437 29.762 -0.006 0.000 1.376 164 H HN 0.576 nan 8.280 nan 0.000 0.531 165 A N 0.014 122.613 122.820 -0.369 0.000 1.878 165 A HA 0.025 4.345 4.320 0.000 0.000 0.213 165 A C 1.513 178.517 177.584 -0.967 0.000 1.192 165 A CA 0.761 52.340 52.037 -0.764 0.000 0.619 165 A CB -0.244 18.094 19.000 -1.103 0.000 0.837 165 A HN 0.259 nan 8.150 nan 0.000 0.446 166 F N -1.592 118.089 119.950 -0.447 0.000 2.746 166 F HA 0.378 4.905 4.527 0.000 0.000 0.320 166 F C 0.948 176.535 175.800 -0.355 0.000 1.097 166 F CA -0.052 57.697 58.000 -0.419 0.000 1.195 166 F CB 0.596 39.274 39.000 -0.537 0.000 1.056 166 F HN -0.025 nan 8.300 nan 0.000 0.562 167 L N -0.451 120.604 121.223 -0.279 0.000 2.808 167 L HA 0.281 4.621 4.340 0.000 0.000 0.246 167 L C 1.714 178.397 176.870 -0.311 0.000 1.153 167 L CA 0.092 54.815 54.840 -0.194 0.000 0.956 167 L CB 0.033 42.091 42.059 -0.002 0.000 1.270 167 L HN 0.019 nan 8.230 nan 0.000 0.528 168 R N 0.833 121.066 120.500 -0.444 0.000 2.235 168 R HA 0.037 4.378 4.340 0.000 0.000 0.213 168 R C 1.526 177.741 176.300 -0.142 0.000 1.059 168 R CA 0.474 56.364 56.100 -0.349 0.000 0.997 168 R CB -0.159 29.936 30.300 -0.342 0.000 0.884 168 R HN 0.340 nan 8.270 nan 0.000 0.462 169 G N 0.000 108.736 108.800 -0.107 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 45.071 45.100 -0.049 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925