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 3e20_1_C DATA FIRST_RESID 4 DATA SEQUENCE TAEKAIEIWK IRRLVKQLIN CHGNGTSMIT LIIPPGEQIS RYSNMLAEEY DATA SEQUENCE GTASNIKSRV NRLSVLSAIT STRERLKLYN KVPDNGLVIY CGEVIMEGNK DATA SEQUENCE TRKLNIDFEP FKPINTSQYL CDNKFHTEAL AELLXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NVKYVQEKKL IQRFFDEISL DSGKYCFGVV DATA SEQUENCE DTMNALQEGA VETLLCFADL DMIRYXXXXX XXXXXITYMT KEQEEKDSXX DATA SEQUENCE XXXXXXXXXX XXXXXSSMLL SEWLAEHYKD YGANLEFVSD RSQEGMQFVK DATA SEQUENCE GFGGIGAVMR YQLDLSMLDP ESDE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.667 174.700 -0.054 0.000 1.109 4 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 4 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 5 A N 2.402 125.196 122.820 -0.044 0.000 1.823 5 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 5 A C 1.789 179.356 177.584 -0.029 0.000 1.227 5 A CA 1.567 53.582 52.037 -0.035 0.000 0.616 5 A CB -0.770 18.221 19.000 -0.016 0.000 0.874 5 A HN 0.653 nan 8.150 nan 0.000 0.455 6 E N -0.441 119.757 120.200 -0.003 0.000 2.445 6 E HA 0.029 4.379 4.350 -0.000 0.000 0.189 6 E C 1.422 178.018 176.600 -0.007 0.000 1.069 6 E CA -0.047 56.371 56.400 0.030 0.000 0.871 6 E CB 0.217 29.966 29.700 0.081 0.000 0.991 6 E HN 0.557 nan 8.360 nan 0.000 0.481 7 K N 1.357 121.719 120.400 -0.063 0.000 2.029 7 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 7 K C 2.154 178.696 176.600 -0.097 0.000 1.042 7 K CA 0.902 57.099 56.287 -0.150 0.000 0.949 7 K CB -0.033 32.369 32.500 -0.165 0.000 0.740 7 K HN 0.072 nan 8.250 nan 0.000 0.442 8 A N 1.480 124.269 122.820 -0.052 0.000 1.986 8 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 8 A C 2.010 179.650 177.584 0.093 0.000 1.171 8 A CA 1.369 53.404 52.037 -0.002 0.000 0.640 8 A CB -0.577 18.410 19.000 -0.022 0.000 0.811 8 A HN 0.438 nan 8.150 nan 0.000 0.451 9 I N -0.264 120.357 120.570 0.085 0.000 2.454 9 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 9 I C 2.071 178.384 176.117 0.327 0.000 1.156 9 I CA 1.442 62.859 61.300 0.194 0.000 1.433 9 I CB -0.108 37.940 38.000 0.079 0.000 1.082 9 I HN 0.294 nan 8.210 nan 0.000 0.432 10 E N 0.134 120.451 120.200 0.196 0.000 2.060 10 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 10 E C 2.342 179.043 176.600 0.167 0.000 0.974 10 E CA 1.114 57.645 56.400 0.217 0.000 0.808 10 E CB -0.306 29.524 29.700 0.217 0.000 0.768 10 E HN 0.491 nan 8.360 nan 0.000 0.453 11 I N 1.527 122.158 120.570 0.102 0.000 2.315 11 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 11 I C 2.572 178.730 176.117 0.068 0.000 1.125 11 I CA 1.176 62.516 61.300 0.068 0.000 1.392 11 I CB -0.519 37.500 38.000 0.032 0.000 1.065 11 I HN 0.290 nan 8.210 nan 0.000 0.424 12 W N 3.298 124.575 121.300 -0.037 0.000 2.317 12 W HA -0.265 4.395 4.660 -0.000 0.000 0.318 12 W C 2.140 178.570 176.519 -0.148 0.000 1.227 12 W CA 1.558 58.837 57.345 -0.111 0.000 1.269 12 W CB -0.384 29.021 29.460 -0.091 0.000 1.155 12 W HN 0.069 nan 8.180 nan 0.000 0.484 13 K N -0.136 119.921 120.400 -0.573 0.000 2.057 13 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 13 K C 1.963 178.268 176.600 -0.492 0.000 1.050 13 K CA 1.650 57.498 56.287 -0.731 0.000 0.935 13 K CB -0.335 31.993 32.500 -0.288 0.000 0.715 13 K HN 0.114 nan 8.250 nan 0.000 0.439 14 I N 1.253 121.671 120.570 -0.253 0.000 2.163 14 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 14 I C 2.438 178.417 176.117 -0.230 0.000 1.085 14 I CA 1.470 62.667 61.300 -0.171 0.000 1.347 14 I CB -1.049 36.948 38.000 -0.005 0.000 1.044 14 I HN 0.252 nan 8.210 nan 0.000 0.408 15 R N 0.681 121.028 120.500 -0.255 0.000 2.096 15 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 15 R C 2.379 178.461 176.300 -0.364 0.000 1.127 15 R CA 1.086 57.037 56.100 -0.250 0.000 0.968 15 R CB 0.019 30.204 30.300 -0.191 0.000 0.861 15 R HN 0.202 nan 8.270 nan 0.000 0.440 16 R N 0.655 120.800 120.500 -0.592 0.000 2.092 16 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 16 R C 2.174 178.231 176.300 -0.406 0.000 1.119 16 R CA 0.732 56.472 56.100 -0.599 0.000 0.970 16 R CB -1.053 28.718 30.300 -0.881 0.000 0.864 16 R HN 0.239 nan 8.270 nan 0.000 0.440 17 L N 1.006 121.993 121.223 -0.393 0.000 1.961 17 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 17 L C 2.337 179.028 176.870 -0.298 0.000 1.072 17 L CA 1.767 56.399 54.840 -0.347 0.000 0.749 17 L CB -0.995 40.834 42.059 -0.383 0.000 0.889 17 L HN 0.061 nan 8.230 nan 0.000 0.432 18 V N -1.540 118.225 119.914 -0.248 0.000 2.439 18 V HA -0.337 3.783 4.120 -0.000 0.000 0.253 18 V C 2.524 178.515 176.094 -0.171 0.000 1.074 18 V CA 2.394 64.577 62.300 -0.195 0.000 1.076 18 V CB -1.320 30.432 31.823 -0.119 0.000 0.664 18 V HN 0.672 nan 8.190 nan 0.000 0.461 19 K N 0.896 121.186 120.400 -0.182 0.000 2.155 19 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 19 K C 2.340 178.862 176.600 -0.131 0.000 1.052 19 K CA 1.707 57.906 56.287 -0.146 0.000 0.948 19 K CB -0.123 32.276 32.500 -0.168 0.000 0.728 19 K HN 0.871 nan 8.250 nan 0.000 0.448 20 Q N -0.191 119.511 119.800 -0.165 0.000 2.376 20 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 20 Q C 2.001 177.928 176.000 -0.122 0.000 0.921 20 Q CA 0.201 55.923 55.803 -0.135 0.000 0.911 20 Q CB -0.010 28.635 28.738 -0.155 0.000 1.032 20 Q HN 0.247 nan 8.270 nan 0.000 0.510 21 L N 1.581 122.692 121.223 -0.187 0.000 2.023 21 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 21 L C 2.657 179.548 176.870 0.034 0.000 1.073 21 L CA 1.274 56.004 54.840 -0.183 0.000 0.745 21 L CB -0.520 41.267 42.059 -0.455 0.000 0.900 21 L HN 0.339 nan 8.230 nan 0.000 0.435 22 I N -3.066 117.495 120.570 -0.014 0.000 2.916 22 I HA -0.167 4.003 4.170 -0.000 0.000 0.267 22 I C 2.137 178.269 176.117 0.025 0.000 1.263 22 I CA 1.093 62.406 61.300 0.022 0.000 1.471 22 I CB -0.509 37.478 38.000 -0.021 0.000 1.089 22 I HN 0.306 nan 8.210 nan 0.000 0.468 23 N N 2.001 120.708 118.700 0.011 0.000 2.207 23 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 23 N C 0.836 176.379 175.510 0.055 0.000 1.020 23 N CA 1.096 54.155 53.050 0.014 0.000 0.858 23 N CB 0.070 38.549 38.487 -0.014 0.000 0.991 23 N HN 0.665 nan 8.380 nan 0.000 0.427 24 C N 0.864 120.219 119.300 0.091 0.000 2.466 24 C HA 0.557 5.017 4.460 -0.000 0.000 0.379 24 C C 0.190 175.294 174.990 0.189 0.000 1.251 24 C CA -1.020 58.077 59.018 0.132 0.000 2.263 24 C CB 0.259 28.083 27.740 0.141 0.000 2.511 24 C HN 0.418 nan 8.230 nan 0.000 0.573 25 H N 1.147 120.237 119.070 0.034 0.000 2.771 25 H HA 0.589 5.145 4.556 -0.000 0.000 0.361 25 H C -0.374 174.939 175.328 -0.026 0.000 1.108 25 H CA 0.185 56.225 56.048 -0.012 0.000 1.201 25 H CB 1.893 31.644 29.762 -0.017 0.000 1.681 25 H HN 1.061 nan 8.280 nan 0.000 0.534 26 G N 2.500 110.894 108.800 -0.678 0.000 2.489 26 G HA2 0.215 4.175 3.960 -0.000 0.000 0.327 26 G HA3 0.215 4.175 3.960 -0.000 0.000 0.327 26 G C -0.771 173.676 174.900 -0.755 0.000 1.189 26 G CA -0.983 43.775 45.100 -0.570 0.000 0.962 26 G HN 0.756 nan 8.290 nan 0.000 0.486 27 N N -0.662 117.808 118.700 -0.382 0.000 2.473 27 N HA 0.555 5.295 4.740 -0.000 0.000 0.291 27 N C 0.259 175.697 175.510 -0.119 0.000 1.083 27 N CA 0.049 52.973 53.050 -0.210 0.000 0.951 27 N CB 1.418 39.845 38.487 -0.101 0.000 1.164 27 N HN 1.530 nan 8.380 nan 0.000 0.480 28 G N 1.184 109.948 108.800 -0.061 0.000 3.379 28 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.653 28 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.653 28 G C 0.093 174.957 174.900 -0.060 0.000 0.872 28 G CA -0.204 44.870 45.100 -0.043 0.000 0.754 28 G HN 1.511 nan 8.290 nan 0.000 0.467 29 T N -0.316 114.214 114.554 -0.040 0.000 2.476 29 T HA 0.310 4.660 4.350 -0.000 0.000 0.236 29 T C 1.124 175.782 174.700 -0.069 0.000 1.100 29 T CA 1.120 63.189 62.100 -0.051 0.000 1.485 29 T CB 0.550 69.400 68.868 -0.031 0.000 1.093 29 T HN 2.090 nan 8.240 nan 0.000 0.495 30 S N 3.439 119.079 115.700 -0.101 0.000 3.088 30 S HA 0.288 4.758 4.470 -0.000 0.000 0.249 30 S C -0.032 174.496 174.600 -0.121 0.000 0.877 30 S CA -0.812 57.333 58.200 -0.092 0.000 1.184 30 S CB 0.045 63.197 63.200 -0.081 0.000 1.170 30 S HN 0.737 nan 8.310 nan 0.000 0.603 31 M N 3.105 122.593 119.600 -0.187 0.000 2.036 31 M HA 0.452 4.932 4.480 -0.000 0.000 0.337 31 M C -0.855 175.348 176.300 -0.161 0.000 1.012 31 M CA -0.389 54.735 55.300 -0.294 0.000 0.962 31 M CB 0.798 32.999 32.600 -0.664 0.000 1.423 31 M HN 0.096 nan 8.290 nan 0.000 0.405 32 I N 3.919 124.477 120.570 -0.020 0.000 2.452 32 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 32 I C 0.896 177.043 176.117 0.050 0.000 1.079 32 I CA 0.333 61.611 61.300 -0.037 0.000 1.387 32 I CB 0.602 38.633 38.000 0.052 0.000 1.404 32 I HN 0.618 nan 8.210 nan 0.000 0.522 33 T N 5.411 119.895 114.554 -0.116 0.000 2.807 33 T HA 0.705 5.054 4.350 -0.000 0.000 0.279 33 T C -0.820 173.714 174.700 -0.278 0.000 0.993 33 T CA -0.779 61.212 62.100 -0.181 0.000 0.970 33 T CB 1.865 70.722 68.868 -0.018 0.000 0.950 33 T HN 0.345 nan 8.240 nan 0.000 0.441 34 L N 3.617 124.645 121.223 -0.325 0.000 2.476 34 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 34 L C -2.065 174.642 176.870 -0.272 0.000 0.965 34 L CA -0.740 53.986 54.840 -0.191 0.000 0.845 34 L CB 1.647 43.668 42.059 -0.064 0.000 1.259 34 L HN 0.793 nan 8.230 nan 0.000 0.403 35 I N 6.385 126.814 120.570 -0.235 0.000 2.439 35 I HA 0.475 4.645 4.170 -0.000 0.000 0.285 35 I C -0.693 175.246 176.117 -0.297 0.000 1.021 35 I CA -0.065 61.085 61.300 -0.250 0.000 1.091 35 I CB 1.808 39.706 38.000 -0.170 0.000 1.242 35 I HN 0.416 nan 8.210 nan 0.000 0.439 36 I N 8.622 128.978 120.570 -0.357 0.000 2.382 36 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 36 I C -2.131 173.853 176.117 -0.222 0.000 1.007 36 I CA -1.839 59.206 61.300 -0.426 0.000 1.142 36 I CB 1.574 39.228 38.000 -0.577 0.000 1.289 36 I HN 0.303 nan 8.210 nan 0.000 0.453 37 P HA 0.198 nan 4.420 nan 0.000 0.273 37 P C -2.599 174.671 177.300 -0.050 0.000 1.250 37 P CA -1.334 61.726 63.100 -0.066 0.000 0.793 37 P CB -0.321 31.370 31.700 -0.015 0.000 1.011 38 P HA 0.011 nan 4.420 nan 0.000 0.273 38 P C 0.958 178.255 177.300 -0.006 0.000 1.250 38 P CA 0.734 63.814 63.100 -0.034 0.000 0.793 38 P CB -0.098 31.584 31.700 -0.031 0.000 1.011 39 G N -1.015 107.783 108.800 -0.004 0.000 2.304 39 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 39 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 39 G C 0.289 175.204 174.900 0.025 0.000 1.014 39 G CA 0.026 45.131 45.100 0.008 0.000 0.619 39 G HN 0.595 nan 8.290 nan 0.000 0.525 40 E N 0.883 121.111 120.200 0.047 0.000 2.392 40 E HA 0.428 4.778 4.350 -0.000 0.000 0.259 40 E C 0.411 177.059 176.600 0.081 0.000 1.108 40 E CA 0.070 56.526 56.400 0.094 0.000 0.916 40 E CB 0.481 30.308 29.700 0.211 0.000 0.989 40 E HN 0.548 nan 8.360 nan 0.000 0.432 41 Q N 0.767 120.617 119.800 0.084 0.000 2.230 41 Q HA 0.265 4.605 4.340 -0.000 0.000 0.253 41 Q C 1.170 177.248 176.000 0.130 0.000 0.919 41 Q CA -0.212 55.634 55.803 0.072 0.000 0.908 41 Q CB 1.515 30.273 28.738 0.034 0.000 1.245 41 Q HN 0.492 nan 8.270 nan 0.000 0.437 42 I N 0.488 121.126 120.570 0.112 0.000 2.163 42 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 42 I C 1.980 178.176 176.117 0.132 0.000 1.085 42 I CA 1.660 63.047 61.300 0.144 0.000 1.347 42 I CB -0.262 37.803 38.000 0.109 0.000 1.044 42 I HN 0.788 nan 8.210 nan 0.000 0.408 43 S N 0.631 116.371 115.700 0.068 0.000 2.420 43 S HA -0.297 4.173 4.470 -0.000 0.000 0.237 43 S C 2.075 176.675 174.600 -0.001 0.000 1.023 43 S CA 1.314 59.532 58.200 0.029 0.000 0.991 43 S CB -0.597 62.608 63.200 0.008 0.000 0.792 43 S HN 0.419 nan 8.310 nan 0.000 0.488 44 R N -0.150 120.334 120.500 -0.027 0.000 2.066 44 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 44 R C 2.025 178.193 176.300 -0.220 0.000 1.131 44 R CA 1.762 57.763 56.100 -0.164 0.000 0.955 44 R CB -0.359 29.771 30.300 -0.283 0.000 0.851 44 R HN 0.590 nan 8.270 nan 0.000 0.432 45 Y N -0.462 119.822 120.300 -0.027 0.000 2.286 45 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 45 Y C 2.759 178.635 175.900 -0.040 0.000 1.124 45 Y CA 1.289 59.367 58.100 -0.036 0.000 1.178 45 Y CB -0.385 38.067 38.460 -0.013 0.000 1.010 45 Y HN 0.120 nan 8.280 nan 0.000 0.536 46 S N 1.175 116.946 115.700 0.118 0.000 2.378 46 S HA -0.274 4.196 4.470 -0.000 0.000 0.221 46 S C 1.633 176.238 174.600 0.007 0.000 1.037 46 S CA 1.950 60.183 58.200 0.056 0.000 1.069 46 S CB -0.934 62.290 63.200 0.040 0.000 1.006 46 S HN 0.742 nan 8.310 nan 0.000 0.423 47 N N 0.117 118.806 118.700 -0.018 0.000 2.485 47 N HA -0.023 4.717 4.740 -0.000 0.000 0.199 47 N C 1.584 177.056 175.510 -0.064 0.000 1.236 47 N CA 0.083 53.109 53.050 -0.041 0.000 0.852 47 N CB -0.014 38.447 38.487 -0.044 0.000 1.018 47 N HN 0.419 nan 8.380 nan 0.000 0.457 48 M N 0.948 120.502 119.600 -0.076 0.000 2.412 48 M HA 0.081 4.561 4.480 -0.000 0.000 0.263 48 M C 1.627 177.843 176.300 -0.140 0.000 1.122 48 M CA 0.710 55.935 55.300 -0.124 0.000 1.179 48 M CB -0.412 32.090 32.600 -0.163 0.000 1.335 48 M HN 0.230 nan 8.290 nan 0.000 0.465 49 L N 1.038 122.192 121.223 -0.114 0.000 2.081 49 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 49 L C 2.763 179.635 176.870 0.004 0.000 1.080 49 L CA 1.401 56.190 54.840 -0.085 0.000 0.754 49 L CB -1.348 40.719 42.059 0.014 0.000 0.893 49 L HN 0.383 nan 8.230 nan 0.000 0.433 50 A N -0.012 122.805 122.820 -0.005 0.000 1.908 50 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 50 A C 2.206 179.807 177.584 0.029 0.000 1.181 50 A CA 2.038 54.074 52.037 -0.002 0.000 0.627 50 A CB -0.448 18.525 19.000 -0.046 0.000 0.818 50 A HN 0.463 nan 8.150 nan 0.000 0.445 51 E N -0.633 119.561 120.200 -0.011 0.000 2.047 51 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 51 E C 2.013 178.620 176.600 0.013 0.000 0.987 51 E CA 0.951 57.346 56.400 -0.008 0.000 0.799 51 E CB -0.078 29.595 29.700 -0.045 0.000 0.752 51 E HN 0.483 nan 8.360 nan 0.000 0.449 52 E N -0.024 120.158 120.200 -0.030 0.000 2.219 52 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 52 E C 1.711 178.345 176.600 0.056 0.000 0.998 52 E CA 0.880 57.267 56.400 -0.023 0.000 0.818 52 E CB -0.236 29.388 29.700 -0.127 0.000 0.741 52 E HN 0.447 nan 8.360 nan 0.000 0.477 53 Y N 0.744 121.029 120.300 -0.026 0.000 2.242 53 Y HA -0.122 4.427 4.550 -0.000 0.000 0.291 53 Y C 2.352 178.248 175.900 -0.005 0.000 1.137 53 Y CA 1.640 59.737 58.100 -0.005 0.000 1.181 53 Y CB -0.264 38.191 38.460 -0.007 0.000 0.989 53 Y HN 0.041 nan 8.280 nan 0.000 0.527 54 G N -1.081 107.866 108.800 0.245 0.000 2.414 54 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 54 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 54 G C 1.646 176.581 174.900 0.059 0.000 1.188 54 G CA 1.338 46.530 45.100 0.152 0.000 0.783 54 G HN 0.367 nan 8.290 nan 0.000 0.537 55 T N 1.846 116.422 114.554 0.035 0.000 2.665 55 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 55 T C 2.739 177.434 174.700 -0.008 0.000 1.035 55 T CA 1.773 63.880 62.100 0.011 0.000 1.151 55 T CB -0.460 68.413 68.868 0.009 0.000 0.862 55 T HN 0.370 nan 8.240 nan 0.000 0.438 56 A N 0.519 123.321 122.820 -0.030 0.000 2.125 56 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 56 A C 2.412 179.938 177.584 -0.098 0.000 1.156 56 A CA 1.643 53.638 52.037 -0.070 0.000 0.671 56 A CB -0.675 18.255 19.000 -0.116 0.000 0.794 56 A HN 0.427 nan 8.150 nan 0.000 0.459 57 S N 0.343 115.992 115.700 -0.084 0.000 2.561 57 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 57 S C 0.148 174.728 174.600 -0.033 0.000 0.977 57 S CA 0.008 58.166 58.200 -0.070 0.000 0.926 57 S CB -0.479 62.708 63.200 -0.021 0.000 0.769 57 S HN 0.608 nan 8.310 nan 0.000 0.533 58 N N 1.856 120.542 118.700 -0.023 0.000 2.767 58 N HA 0.376 5.116 4.740 -0.000 0.000 0.238 58 N C 0.026 175.526 175.510 -0.018 0.000 1.083 58 N CA -0.038 53.003 53.050 -0.014 0.000 0.964 58 N CB 0.873 39.356 38.487 -0.005 0.000 1.252 58 N HN 0.347 nan 8.380 nan 0.000 0.512 59 I N 0.241 120.798 120.570 -0.022 0.000 4.706 59 I HA 0.027 4.196 4.170 -0.000 0.000 0.321 59 I C 0.570 176.677 176.117 -0.016 0.000 1.249 59 I CA -0.042 61.245 61.300 -0.021 0.000 1.321 59 I CB 0.379 38.359 38.000 -0.032 0.000 1.342 59 I HN 0.126 nan 8.210 nan 0.000 0.463 60 K N 0.285 120.676 120.400 -0.015 0.000 3.606 60 K HA -0.150 4.169 4.320 -0.000 0.000 0.289 60 K C 0.283 176.876 176.600 -0.012 0.000 1.221 60 K CA 1.159 57.440 56.287 -0.011 0.000 1.028 60 K CB -1.805 30.690 32.500 -0.008 0.000 1.299 60 K HN 0.322 nan 8.250 nan 0.000 0.454 61 S N 1.925 117.616 115.700 -0.015 0.000 3.489 61 S HA 0.273 4.743 4.470 -0.000 0.000 0.227 61 S C 1.178 175.767 174.600 -0.019 0.000 1.360 61 S CA -0.503 57.688 58.200 -0.015 0.000 0.934 61 S CB 1.124 64.314 63.200 -0.016 0.000 1.410 61 S HN 0.140 nan 8.310 nan 0.000 0.483 62 R N 1.070 121.561 120.500 -0.015 0.000 2.159 62 R HA -0.180 4.160 4.340 -0.000 0.000 0.249 62 R C 1.680 177.969 176.300 -0.018 0.000 1.136 62 R CA 1.945 58.036 56.100 -0.016 0.000 0.951 62 R CB -0.887 29.407 30.300 -0.010 0.000 0.876 62 R HN 0.476 nan 8.270 nan 0.000 0.440 63 V N 0.978 120.883 119.914 -0.016 0.000 2.407 63 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 63 V C 1.975 178.054 176.094 -0.024 0.000 1.055 63 V CA 2.040 64.329 62.300 -0.017 0.000 1.049 63 V CB -0.664 31.151 31.823 -0.014 0.000 0.662 63 V HN 0.404 nan 8.190 nan 0.000 0.455 64 N N 0.199 118.883 118.700 -0.026 0.000 2.220 64 N HA -0.110 4.629 4.740 -0.000 0.000 0.182 64 N C 1.983 177.468 175.510 -0.041 0.000 1.023 64 N CA 1.268 54.298 53.050 -0.033 0.000 0.856 64 N CB -0.219 38.251 38.487 -0.029 0.000 0.997 64 N HN 0.327 nan 8.380 nan 0.000 0.429 65 R N 0.001 120.476 120.500 -0.042 0.000 2.103 65 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 65 R C 2.000 178.257 176.300 -0.071 0.000 1.132 65 R CA 1.572 57.636 56.100 -0.059 0.000 0.925 65 R CB -0.758 29.509 30.300 -0.054 0.000 0.842 65 R HN 0.239 nan 8.270 nan 0.000 0.430 66 L N 0.703 121.894 121.223 -0.053 0.000 2.103 66 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 66 L C 2.509 179.351 176.870 -0.045 0.000 1.080 66 L CA 2.081 56.893 54.840 -0.046 0.000 0.764 66 L CB -0.664 41.380 42.059 -0.025 0.000 0.890 66 L HN 0.249 nan 8.230 nan 0.000 0.435 67 S N -1.625 114.050 115.700 -0.042 0.000 2.345 67 S HA -0.144 4.325 4.470 -0.000 0.000 0.220 67 S C 1.952 176.526 174.600 -0.043 0.000 1.031 67 S CA 1.404 59.582 58.200 -0.036 0.000 0.996 67 S CB -0.236 62.940 63.200 -0.039 0.000 0.882 67 S HN 0.275 nan 8.310 nan 0.000 0.445 68 V N 2.650 122.528 119.914 -0.059 0.000 2.407 68 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 68 V C 2.370 178.408 176.094 -0.093 0.000 1.055 68 V CA 1.687 63.950 62.300 -0.062 0.000 1.049 68 V CB -0.887 30.895 31.823 -0.068 0.000 0.662 68 V HN 0.447 nan 8.190 nan 0.000 0.455 69 L N 0.116 121.242 121.223 -0.162 0.000 1.989 69 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 69 L C 2.672 179.501 176.870 -0.068 0.000 1.071 69 L CA 2.145 56.814 54.840 -0.286 0.000 0.749 69 L CB -0.786 41.084 42.059 -0.316 0.000 0.890 69 L HN 0.375 nan 8.230 nan 0.000 0.431 70 S N -0.914 114.779 115.700 -0.012 0.000 2.474 70 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 70 S C 1.877 176.509 174.600 0.053 0.000 0.997 70 S CA 0.917 59.144 58.200 0.044 0.000 0.949 70 S CB 0.024 63.241 63.200 0.030 0.000 0.766 70 S HN 0.427 nan 8.310 nan 0.000 0.517 71 A N 1.221 124.064 122.820 0.037 0.000 1.903 71 A HA 0.212 4.532 4.320 -0.000 0.000 0.213 71 A C 1.974 179.613 177.584 0.090 0.000 1.185 71 A CA 0.721 52.792 52.037 0.057 0.000 0.628 71 A CB -0.548 18.472 19.000 0.035 0.000 0.830 71 A HN 0.566 nan 8.150 nan 0.000 0.446 72 I N -0.237 120.391 120.570 0.097 0.000 2.226 72 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 72 I C 2.565 178.786 176.117 0.174 0.000 1.100 72 I CA 1.714 63.106 61.300 0.154 0.000 1.374 72 I CB -0.667 37.428 38.000 0.158 0.000 1.057 72 I HN 0.233 nan 8.210 nan 0.000 0.413 73 T N -0.313 114.361 114.554 0.200 0.000 2.684 73 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 73 T C 2.141 176.901 174.700 0.099 0.000 1.036 73 T CA 1.953 64.156 62.100 0.171 0.000 1.148 73 T CB -0.231 68.750 68.868 0.188 0.000 0.863 73 T HN 0.237 nan 8.240 nan 0.000 0.436 74 S N 0.063 115.816 115.700 0.089 0.000 2.399 74 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 74 S C 2.192 176.828 174.600 0.061 0.000 1.022 74 S CA 1.519 59.758 58.200 0.065 0.000 0.983 74 S CB -0.526 62.713 63.200 0.065 0.000 0.803 74 S HN 0.568 nan 8.310 nan 0.000 0.480 75 T N 1.213 115.816 114.554 0.081 0.000 2.732 75 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 75 T C 1.909 176.644 174.700 0.058 0.000 1.040 75 T CA 0.894 63.041 62.100 0.078 0.000 1.145 75 T CB -0.220 68.717 68.868 0.115 0.000 0.866 75 T HN 0.328 nan 8.240 nan 0.000 0.427 76 R N 1.084 121.625 120.500 0.068 0.000 2.097 76 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 76 R C 2.107 178.417 176.300 0.016 0.000 1.135 76 R CA 1.776 57.905 56.100 0.048 0.000 0.934 76 R CB -0.132 30.197 30.300 0.048 0.000 0.846 76 R HN 0.454 nan 8.270 nan 0.000 0.431 77 E N -0.732 119.473 120.200 0.008 0.000 2.502 77 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 77 E C 1.704 178.278 176.600 -0.042 0.000 1.062 77 E CA 0.127 56.518 56.400 -0.016 0.000 0.867 77 E CB 0.277 29.969 29.700 -0.012 0.000 0.888 77 E HN 0.152 nan 8.360 nan 0.000 0.510 78 R N 1.015 121.490 120.500 -0.041 0.000 2.066 78 R HA -0.067 4.272 4.340 -0.000 0.000 0.224 78 R C 2.035 178.242 176.300 -0.156 0.000 1.122 78 R CA 0.800 56.844 56.100 -0.093 0.000 0.974 78 R CB -0.755 29.515 30.300 -0.050 0.000 0.871 78 R HN 0.145 nan 8.270 nan 0.000 0.435 79 L N 1.276 122.459 121.223 -0.066 0.000 2.079 79 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 79 L C 1.747 178.598 176.870 -0.032 0.000 1.081 79 L CA 1.919 56.747 54.840 -0.021 0.000 0.752 79 L CB -0.386 41.699 42.059 0.042 0.000 0.896 79 L HN 0.201 nan 8.230 nan 0.000 0.433 80 K N -0.738 119.639 120.400 -0.039 0.000 2.211 80 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 80 K C 2.044 178.608 176.600 -0.060 0.000 1.047 80 K CA 1.312 57.583 56.287 -0.027 0.000 0.935 80 K CB -0.306 32.179 32.500 -0.026 0.000 0.728 80 K HN 0.389 nan 8.250 nan 0.000 0.452 81 L N 0.111 121.237 121.223 -0.162 0.000 2.265 81 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 81 L C 0.722 177.496 176.870 -0.160 0.000 1.117 81 L CA 0.859 55.573 54.840 -0.211 0.000 0.782 81 L CB -0.189 41.669 42.059 -0.335 0.000 0.914 81 L HN 0.152 nan 8.230 nan 0.000 0.441 82 Y N -0.990 119.309 120.300 -0.003 0.000 2.301 82 Y HA 0.072 4.622 4.550 -0.000 0.000 0.325 82 Y C 1.122 177.020 175.900 -0.004 0.000 1.203 82 Y CA -0.854 57.242 58.100 -0.008 0.000 1.255 82 Y CB 0.689 39.139 38.460 -0.018 0.000 1.232 82 Y HN -0.099 nan 8.280 nan 0.000 0.501 83 N N 1.047 119.855 118.700 0.180 0.000 2.294 83 N HA 0.061 4.801 4.740 -0.000 0.000 0.186 83 N C -0.622 174.925 175.510 0.061 0.000 1.107 83 N CA 0.336 53.440 53.050 0.090 0.000 0.884 83 N CB 0.514 39.039 38.487 0.062 0.000 1.030 83 N HN 0.416 nan 8.380 nan 0.000 0.482 84 K N -0.396 120.032 120.400 0.047 0.000 2.542 84 K HA 0.311 4.631 4.320 -0.000 0.000 0.259 84 K C -1.383 175.188 176.600 -0.048 0.000 0.932 84 K CA -0.489 55.800 56.287 0.004 0.000 0.820 84 K CB 1.630 34.123 32.500 -0.011 0.000 1.345 84 K HN -0.305 nan 8.250 nan 0.000 0.432 85 V N 6.057 125.942 119.914 -0.049 0.000 2.416 85 V HA 0.115 4.235 4.120 -0.000 0.000 0.267 85 V C -1.752 174.251 176.094 -0.152 0.000 1.007 85 V CA -0.769 61.464 62.300 -0.112 0.000 1.102 85 V CB -0.697 31.082 31.823 -0.073 0.000 1.035 85 V HN 0.701 nan 8.190 nan 0.000 0.473 86 P HA -0.024 nan 4.420 nan 0.000 0.265 86 P C -0.033 177.170 177.300 -0.162 0.000 1.187 86 P CA -0.179 62.788 63.100 -0.222 0.000 0.766 86 P CB 0.396 31.893 31.700 -0.339 0.000 0.820 87 D N 2.699 123.032 120.400 -0.111 0.000 8.055 87 D HA -0.205 4.435 4.640 -0.000 0.000 0.185 87 D C -0.007 176.243 176.300 -0.083 0.000 1.453 87 D CA 1.352 55.305 54.000 -0.077 0.000 0.911 87 D CB -1.762 39.004 40.800 -0.057 0.000 1.701 87 D HN 0.452 nan 8.370 nan 0.000 0.977 88 N N 0.612 119.265 118.700 -0.078 0.000 2.531 88 N HA -0.035 4.705 4.740 -0.000 0.000 0.279 88 N C 0.164 175.611 175.510 -0.105 0.000 1.267 88 N CA 0.247 53.257 53.050 -0.068 0.000 0.663 88 N CB -0.826 37.643 38.487 -0.030 0.000 0.886 88 N HN 0.726 nan 8.380 nan 0.000 0.544 89 G N 0.414 109.131 108.800 -0.138 0.000 2.535 89 G HA2 0.312 4.272 3.960 -0.000 0.000 0.662 89 G HA3 0.312 4.272 3.960 -0.000 0.000 0.662 89 G C -1.869 172.873 174.900 -0.263 0.000 1.417 89 G CA -0.863 44.123 45.100 -0.191 0.000 0.866 89 G HN 0.356 nan 8.290 nan 0.000 0.647 90 L N 1.709 122.755 121.223 -0.295 0.000 2.676 90 L HA 0.703 5.043 4.340 -0.000 0.000 0.262 90 L C -1.040 175.613 176.870 -0.362 0.000 0.932 90 L CA -0.656 53.983 54.840 -0.334 0.000 0.932 90 L CB 1.727 43.628 42.059 -0.264 0.000 1.355 90 L HN 0.785 nan 8.230 nan 0.000 0.421 91 V N 5.780 125.408 119.914 -0.476 0.000 2.588 91 V HA 0.621 4.740 4.120 -0.000 0.000 0.304 91 V C -0.222 175.720 176.094 -0.254 0.000 1.042 91 V CA -0.486 61.534 62.300 -0.466 0.000 0.877 91 V CB 2.492 33.874 31.823 -0.735 0.000 0.996 91 V HN 0.573 nan 8.190 nan 0.000 0.425 92 I N 4.420 124.851 120.570 -0.230 0.000 2.512 92 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 92 I C -1.568 174.423 176.117 -0.210 0.000 1.069 92 I CA -0.464 60.785 61.300 -0.086 0.000 1.056 92 I CB 2.081 40.061 38.000 -0.033 0.000 1.229 92 I HN 0.519 nan 8.210 nan 0.000 0.429 93 Y N 5.036 125.373 120.300 0.061 0.000 2.352 93 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 93 Y C 0.010 175.977 175.900 0.111 0.000 0.992 93 Y CA -0.447 57.682 58.100 0.049 0.000 1.100 93 Y CB 1.959 40.233 38.460 -0.310 0.000 1.192 93 Y HN 0.537 nan 8.280 nan 0.000 0.458 94 C N 2.217 121.797 119.300 0.467 0.000 3.086 94 C HA 0.939 5.399 4.460 -0.000 0.000 0.311 94 C C -0.140 175.066 174.990 0.361 0.000 1.260 94 C CA 0.277 59.492 59.018 0.329 0.000 1.426 94 C CB 0.971 28.820 27.740 0.182 0.000 1.826 94 C HN 1.191 nan 8.230 nan 0.000 0.474 95 G N 3.585 112.534 108.800 0.248 0.000 2.326 95 G HA2 0.319 4.279 3.960 -0.000 0.000 0.413 95 G HA3 0.319 4.279 3.960 -0.000 0.000 0.413 95 G C -1.486 173.497 174.900 0.139 0.000 1.444 95 G CA -0.146 45.040 45.100 0.142 0.000 1.002 95 G HN 1.147 nan 8.290 nan 0.000 0.649 96 E N -0.706 119.527 120.200 0.056 0.000 2.175 96 E HA 0.659 5.008 4.350 -0.000 0.000 0.278 96 E C -0.867 175.742 176.600 0.014 0.000 0.969 96 E CA -1.066 55.361 56.400 0.045 0.000 0.796 96 E CB 2.583 32.296 29.700 0.021 0.000 1.104 96 E HN 0.932 nan 8.360 nan 0.000 0.395 97 V N 5.051 124.988 119.914 0.039 0.000 2.628 97 V HA 0.375 4.494 4.120 -0.000 0.000 0.306 97 V C 0.146 176.242 176.094 0.002 0.000 1.045 97 V CA -1.012 61.298 62.300 0.015 0.000 0.905 97 V CB 1.445 33.325 31.823 0.096 0.000 0.997 97 V HN 0.816 nan 8.190 nan 0.000 0.436 98 I N 4.443 124.997 120.570 -0.026 0.000 2.948 98 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 98 I C -0.172 175.953 176.117 0.013 0.000 1.226 98 I CA 0.398 61.692 61.300 -0.010 0.000 1.413 98 I CB 0.459 38.452 38.000 -0.012 0.000 1.352 98 I HN 0.744 nan 8.210 nan 0.000 0.597 99 M N 3.516 123.124 119.600 0.013 0.000 2.664 99 M HA 0.384 4.864 4.480 -0.000 0.000 0.279 99 M C -0.582 175.728 176.300 0.016 0.000 1.275 99 M CA -0.519 54.791 55.300 0.017 0.000 0.829 99 M CB 1.923 34.532 32.600 0.016 0.000 1.727 99 M HN 0.772 nan 8.290 nan 0.000 0.459 100 E N 0.059 120.269 120.200 0.017 0.000 2.398 100 E HA 0.387 4.737 4.350 -0.000 0.000 0.263 100 E C 0.624 177.232 176.600 0.013 0.000 1.046 100 E CA 1.342 57.751 56.400 0.015 0.000 0.908 100 E CB 0.287 29.997 29.700 0.016 0.000 0.963 100 E HN 0.906 nan 8.360 nan 0.000 0.431 101 G N 3.905 112.712 108.800 0.012 0.000 2.199 101 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 101 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 101 G C 0.649 175.554 174.900 0.009 0.000 0.982 101 G CA 0.489 45.594 45.100 0.010 0.000 0.632 101 G HN 0.775 nan 8.290 nan 0.000 0.529 102 N N -1.342 117.363 118.700 0.009 0.000 2.901 102 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 102 N C -0.202 175.311 175.510 0.006 0.000 1.044 102 N CA 1.787 54.841 53.050 0.007 0.000 0.847 102 N CB -0.770 37.721 38.487 0.006 0.000 1.127 102 N HN 0.771 nan 8.380 nan 0.000 0.562 103 K N 0.857 121.261 120.400 0.007 0.000 2.339 103 K HA 0.391 4.710 4.320 -0.000 0.000 0.264 103 K C 0.790 177.395 176.600 0.008 0.000 0.986 103 K CA -0.409 55.882 56.287 0.007 0.000 0.866 103 K CB 1.072 33.577 32.500 0.008 0.000 1.103 103 K HN 0.281 nan 8.250 nan 0.000 0.441 104 T N 0.176 114.733 114.554 0.006 0.000 2.652 104 T HA 0.237 4.587 4.350 -0.000 0.000 0.319 104 T C 0.176 174.884 174.700 0.014 0.000 1.029 104 T CA -0.594 61.510 62.100 0.007 0.000 0.990 104 T CB 0.976 69.844 68.868 0.000 0.000 1.098 104 T HN 0.659 nan 8.240 nan 0.000 0.520 105 R N -0.041 120.471 120.500 0.020 0.000 2.605 105 R HA 0.291 4.631 4.340 -0.000 0.000 0.291 105 R C -0.972 175.352 176.300 0.039 0.000 1.226 105 R CA -0.537 55.579 56.100 0.026 0.000 0.981 105 R CB 0.928 31.244 30.300 0.026 0.000 1.215 105 R HN 0.734 nan 8.270 nan 0.000 0.428 106 K N 4.055 124.477 120.400 0.037 0.000 2.447 106 K HA 0.055 4.375 4.320 -0.000 0.000 0.281 106 K C -0.852 175.785 176.600 0.061 0.000 1.031 106 K CA 0.176 56.494 56.287 0.051 0.000 1.019 106 K CB 0.538 33.063 32.500 0.042 0.000 0.918 106 K HN 0.508 nan 8.250 nan 0.000 0.476 107 L N 4.212 125.492 121.223 0.094 0.000 2.362 107 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 107 L C -1.198 175.735 176.870 0.104 0.000 0.998 107 L CA -0.297 54.595 54.840 0.088 0.000 0.820 107 L CB 1.446 43.564 42.059 0.097 0.000 1.270 107 L HN 0.710 nan 8.230 nan 0.000 0.415 108 N N 4.899 123.639 118.700 0.066 0.000 2.607 108 N HA 0.445 5.185 4.740 -0.000 0.000 0.271 108 N C -1.605 173.944 175.510 0.065 0.000 1.142 108 N CA -0.491 52.606 53.050 0.078 0.000 0.810 108 N CB 0.955 39.481 38.487 0.065 0.000 1.306 108 N HN 0.472 nan 8.380 nan 0.000 0.536 109 I N 2.453 123.075 120.570 0.087 0.000 2.437 109 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 109 I C -0.619 175.628 176.117 0.217 0.000 0.984 109 I CA -0.398 60.973 61.300 0.120 0.000 1.214 109 I CB 1.537 39.586 38.000 0.081 0.000 1.365 109 I HN 0.399 nan 8.210 nan 0.000 0.469 110 D N 6.021 126.578 120.400 0.261 0.000 2.966 110 D HA 0.470 5.110 4.640 -0.000 0.000 0.222 110 D C -1.193 175.342 176.300 0.391 0.000 1.292 110 D CA -0.420 53.754 54.000 0.290 0.000 0.907 110 D CB 1.732 42.654 40.800 0.204 0.000 1.621 110 D HN 0.283 nan 8.370 nan 0.000 0.557 111 F N -1.217 118.768 119.950 0.058 0.000 2.678 111 F HA 0.552 5.079 4.527 -0.000 0.000 0.308 111 F C -1.253 174.493 175.800 -0.089 0.000 1.118 111 F CA -1.161 56.835 58.000 -0.007 0.000 0.959 111 F CB 1.558 40.544 39.000 -0.023 0.000 1.305 111 F HN 0.243 nan 8.300 nan 0.000 0.443 112 E N 3.619 123.737 120.200 -0.135 0.000 2.115 112 E HA 0.432 4.782 4.350 -0.000 0.000 0.282 112 E C -2.271 174.163 176.600 -0.275 0.000 0.987 112 E CA -1.886 54.340 56.400 -0.289 0.000 0.797 112 E CB 1.310 30.854 29.700 -0.260 0.000 1.086 112 E HN 0.543 nan 8.360 nan 0.000 0.397 113 P HA 0.175 nan 4.420 nan 0.000 0.223 113 P C -0.494 176.401 177.300 -0.675 0.000 1.128 113 P CA 0.196 63.128 63.100 -0.281 0.000 0.664 113 P CB 0.359 31.995 31.700 -0.107 0.000 0.973 114 F N -1.454 118.503 119.950 0.012 0.000 2.526 114 F HA 0.335 4.862 4.527 -0.000 0.000 0.379 114 F C -0.401 175.396 175.800 -0.006 0.000 1.506 114 F CA -0.582 57.424 58.000 0.009 0.000 1.076 114 F CB 0.423 39.440 39.000 0.028 0.000 1.746 114 F HN -0.088 nan 8.300 nan 0.000 0.520 115 K N 0.315 120.760 120.400 0.075 0.000 4.021 115 K HA -0.097 4.223 4.320 -0.000 0.000 0.363 115 K C -2.867 173.753 176.600 0.034 0.000 1.144 115 K CA 0.027 56.341 56.287 0.044 0.000 1.015 115 K CB -0.792 31.750 32.500 0.071 0.000 1.492 115 K HN 0.132 nan 8.250 nan 0.000 0.432 116 P HA 0.136 nan 4.420 nan 0.000 0.235 116 P C 0.496 177.792 177.300 -0.007 0.000 1.765 116 P CA -0.260 62.834 63.100 -0.010 0.000 1.034 116 P CB -0.217 31.450 31.700 -0.056 0.000 1.984 117 I N 1.183 121.759 120.570 0.010 0.000 2.906 117 I HA -0.222 3.948 4.170 -0.000 0.000 0.301 117 I C 1.642 177.766 176.117 0.011 0.000 1.221 117 I CA 0.739 62.045 61.300 0.011 0.000 1.435 117 I CB -0.511 37.500 38.000 0.018 0.000 1.345 117 I HN 0.484 nan 8.210 nan 0.000 0.558 118 N N 2.321 121.028 118.700 0.010 0.000 2.853 118 N HA -0.195 4.545 4.740 -0.000 0.000 0.239 118 N C -0.036 175.486 175.510 0.020 0.000 0.967 118 N CA 1.274 54.335 53.050 0.018 0.000 0.973 118 N CB -0.394 38.105 38.487 0.020 0.000 1.104 118 N HN 0.761 nan 8.380 nan 0.000 0.602 119 T N 0.656 115.215 114.554 0.010 0.000 2.987 119 T HA 0.243 4.593 4.350 -0.000 0.000 0.288 119 T C -0.010 174.687 174.700 -0.006 0.000 0.981 119 T CA -0.030 62.075 62.100 0.009 0.000 1.031 119 T CB 1.107 69.979 68.868 0.007 0.000 0.976 119 T HN 0.230 nan 8.240 nan 0.000 0.612 120 S N 3.323 119.037 115.700 0.024 0.000 2.578 120 S HA 0.583 5.052 4.470 -0.000 0.000 0.283 120 S C -0.744 173.885 174.600 0.049 0.000 1.195 120 S CA -0.638 57.585 58.200 0.039 0.000 1.050 120 S CB 1.163 64.450 63.200 0.145 0.000 1.012 120 S HN 0.762 nan 8.310 nan 0.000 0.511 121 Q N 2.508 122.329 119.800 0.036 0.000 2.507 121 Q HA 0.238 4.577 4.340 -0.000 0.000 0.248 121 Q C -2.428 173.613 176.000 0.069 0.000 0.941 121 Q CA -0.604 55.228 55.803 0.049 0.000 1.003 121 Q CB 1.224 29.962 28.738 0.000 0.000 1.517 121 Q HN 0.847 nan 8.270 nan 0.000 0.443 122 Y N 4.637 124.934 120.300 -0.006 0.000 2.409 122 Y HA 0.800 5.350 4.550 -0.000 0.000 0.343 122 Y C -1.948 173.917 175.900 -0.060 0.000 0.973 122 Y CA -0.529 57.558 58.100 -0.022 0.000 1.064 122 Y CB 1.281 39.765 38.460 0.040 0.000 1.207 122 Y HN 0.641 nan 8.280 nan 0.000 0.452 123 L N 6.181 126.889 121.223 -0.857 0.000 2.513 123 L HA 0.405 4.745 4.340 -0.000 0.000 0.261 123 L C -1.541 174.860 176.870 -0.782 0.000 0.945 123 L CA -0.782 53.639 54.840 -0.700 0.000 0.848 123 L CB 2.292 44.009 42.059 -0.570 0.000 1.334 123 L HN 0.833 nan 8.230 nan 0.000 0.407 124 C N 2.072 121.063 119.300 -0.515 0.000 2.621 124 C HA 0.516 4.976 4.460 -0.000 0.000 0.272 124 C C -0.147 174.747 174.990 -0.160 0.000 1.119 124 C CA -0.417 58.421 59.018 -0.300 0.000 1.593 124 C CB -0.567 27.082 27.740 -0.152 0.000 1.749 124 C HN 0.821 nan 8.230 nan 0.000 0.420 125 D N 1.669 121.985 120.400 -0.140 0.000 2.595 125 D HA 0.344 4.984 4.640 -0.000 0.000 0.268 125 D C 0.849 177.111 176.300 -0.063 0.000 1.181 125 D CA -0.178 53.795 54.000 -0.045 0.000 1.085 125 D CB 0.978 41.831 40.800 0.087 0.000 1.186 125 D HN 0.581 nan 8.370 nan 0.000 0.621 126 N N -0.840 117.852 118.700 -0.013 0.000 2.251 126 N HA 0.121 4.861 4.740 -0.000 0.000 0.217 126 N C -0.530 174.972 175.510 -0.014 0.000 1.124 126 N CA -0.213 52.816 53.050 -0.035 0.000 0.843 126 N CB 0.005 38.530 38.487 0.063 0.000 1.024 126 N HN 0.351 nan 8.380 nan 0.000 0.501 127 K N -1.285 119.084 120.400 -0.051 0.000 2.548 127 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 127 K C -1.642 174.896 176.600 -0.102 0.000 1.006 127 K CA -0.883 55.355 56.287 -0.081 0.000 0.892 127 K CB 0.593 33.125 32.500 0.053 0.000 1.499 127 K HN -0.186 nan 8.250 nan 0.000 0.433 128 F N 1.533 121.571 119.950 0.147 0.000 2.396 128 F HA 0.259 4.786 4.527 -0.000 0.000 0.343 128 F C 0.597 176.533 175.800 0.227 0.000 1.104 128 F CA -0.204 57.936 58.000 0.235 0.000 1.161 128 F CB 0.859 39.921 39.000 0.104 0.000 1.146 128 F HN 0.298 nan 8.300 nan 0.000 0.522 129 H N 2.250 121.566 119.070 0.409 0.000 2.741 129 H HA 0.140 4.695 4.556 -0.000 0.000 0.282 129 H C 0.716 176.237 175.328 0.322 0.000 1.122 129 H CA 0.133 56.336 56.048 0.258 0.000 1.293 129 H CB 1.007 30.858 29.762 0.148 0.000 1.415 129 H HN 0.733 nan 8.280 nan 0.000 0.472 130 T N -0.286 114.407 114.554 0.231 0.000 3.086 130 T HA -0.022 4.328 4.350 -0.000 0.000 0.250 130 T C 1.327 176.108 174.700 0.135 0.000 1.074 130 T CA -0.134 62.072 62.100 0.177 0.000 0.988 130 T CB 0.273 69.156 68.868 0.025 0.000 0.988 130 T HN 0.362 nan 8.240 nan 0.000 0.530 131 E N 2.601 122.871 120.200 0.117 0.000 2.114 131 E HA -0.097 4.252 4.350 -0.000 0.000 0.199 131 E C 2.442 179.103 176.600 0.101 0.000 1.008 131 E CA 1.539 57.993 56.400 0.089 0.000 0.810 131 E CB -0.782 28.972 29.700 0.089 0.000 0.739 131 E HN 0.679 nan 8.360 nan 0.000 0.456 132 A N 0.970 123.869 122.820 0.132 0.000 1.873 132 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 132 A C 2.272 179.918 177.584 0.103 0.000 1.193 132 A CA 1.717 53.818 52.037 0.107 0.000 0.629 132 A CB -0.974 18.087 19.000 0.102 0.000 0.826 132 A HN 0.232 nan 8.150 nan 0.000 0.447 133 L N -0.686 120.622 121.223 0.142 0.000 2.081 133 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 133 L C 3.008 179.934 176.870 0.093 0.000 1.080 133 L CA 0.995 55.917 54.840 0.137 0.000 0.754 133 L CB -0.603 41.556 42.059 0.166 0.000 0.893 133 L HN 0.476 nan 8.230 nan 0.000 0.433 134 A N 0.793 123.657 122.820 0.074 0.000 2.093 134 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 134 A C 2.161 179.776 177.584 0.050 0.000 1.162 134 A CA 2.076 54.144 52.037 0.052 0.000 0.655 134 A CB -0.614 18.413 19.000 0.045 0.000 0.805 134 A HN 0.724 nan 8.150 nan 0.000 0.461 135 E N -0.201 120.034 120.200 0.057 0.000 2.274 135 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 135 E C 1.286 177.920 176.600 0.056 0.000 0.996 135 E CA 0.638 57.069 56.400 0.051 0.000 0.840 135 E CB -0.372 29.357 29.700 0.048 0.000 0.772 135 E HN 0.591 nan 8.360 nan 0.000 0.491 136 L N 1.336 122.603 121.223 0.075 0.000 2.645 136 L HA 0.221 4.560 4.340 -0.000 0.000 0.235 136 L C 0.448 177.356 176.870 0.064 0.000 1.150 136 L CA -0.047 54.849 54.840 0.094 0.000 0.911 136 L CB -0.292 41.859 42.059 0.153 0.000 1.077 136 L HN 0.171 nan 8.230 nan 0.000 0.438 275 V N 1.031 121.002 119.914 0.094 0.000 2.370 275 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 275 V C 2.332 178.425 176.094 -0.001 0.000 1.068 275 V CA 1.803 64.126 62.300 0.038 0.000 1.061 275 V CB -0.311 31.521 31.823 0.016 0.000 0.656 275 V HN 0.389 nan 8.190 nan 0.000 0.455 276 K N -0.405 119.962 120.400 -0.057 0.000 2.103 276 K HA -0.135 4.184 4.320 -0.000 0.000 0.204 276 K C 2.009 178.469 176.600 -0.232 0.000 1.052 276 K CA 1.674 57.845 56.287 -0.194 0.000 0.945 276 K CB -0.792 31.510 32.500 -0.331 0.000 0.722 276 K HN 0.530 nan 8.250 nan 0.000 0.443 277 Y N 2.056 122.360 120.300 0.007 0.000 2.286 277 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 277 Y C 2.652 178.552 175.900 0.000 0.000 1.124 277 Y CA 0.834 58.939 58.100 0.009 0.000 1.178 277 Y CB -0.631 37.840 38.460 0.018 0.000 1.010 277 Y HN -0.078 nan 8.280 nan 0.000 0.536 278 V N -1.395 118.607 119.914 0.146 0.000 2.343 278 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 278 V C 1.979 178.092 176.094 0.030 0.000 1.051 278 V CA 1.875 64.222 62.300 0.079 0.000 1.036 278 V CB -0.798 31.061 31.823 0.060 0.000 0.654 278 V HN 0.382 nan 8.190 nan 0.000 0.451 279 Q N 0.198 119.999 119.800 0.002 0.000 2.084 279 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 279 Q C 2.412 178.381 176.000 -0.050 0.000 0.978 279 Q CA 2.372 58.156 55.803 -0.031 0.000 0.844 279 Q CB -0.170 28.538 28.738 -0.050 0.000 0.898 279 Q HN 0.897 nan 8.270 nan 0.000 0.426 280 E N 0.821 120.993 120.200 -0.046 0.000 2.058 280 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 280 E C 1.813 178.377 176.600 -0.060 0.000 0.997 280 E CA 1.292 57.654 56.400 -0.063 0.000 0.801 280 E CB 0.148 29.833 29.700 -0.025 0.000 0.746 280 E HN 0.175 nan 8.360 nan 0.000 0.450 281 K N 0.403 120.805 120.400 0.004 0.000 2.057 281 K HA -0.164 4.155 4.320 -0.000 0.000 0.207 281 K C 2.313 178.905 176.600 -0.013 0.000 1.049 281 K CA 1.357 57.652 56.287 0.014 0.000 0.931 281 K CB -0.122 32.415 32.500 0.062 0.000 0.714 281 K HN 0.012 nan 8.250 nan 0.000 0.440 282 K N 1.091 121.483 120.400 -0.013 0.000 2.057 282 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 282 K C 2.142 178.710 176.600 -0.053 0.000 1.049 282 K CA 0.981 57.258 56.287 -0.018 0.000 0.931 282 K CB -0.066 32.425 32.500 -0.014 0.000 0.714 282 K HN 0.002 nan 8.250 nan 0.000 0.440 283 L N 1.323 122.489 121.223 -0.095 0.000 2.027 283 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 283 L C 1.943 178.692 176.870 -0.202 0.000 1.074 283 L CA 1.547 56.303 54.840 -0.140 0.000 0.745 283 L CB -0.229 41.722 42.059 -0.180 0.000 0.898 283 L HN 0.218 nan 8.230 nan 0.000 0.433 284 I N -0.778 119.616 120.570 -0.293 0.000 2.454 284 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 284 I C 2.345 178.198 176.117 -0.441 0.000 1.156 284 I CA 0.701 61.697 61.300 -0.507 0.000 1.433 284 I CB -0.431 37.239 38.000 -0.550 0.000 1.082 284 I HN 0.434 nan 8.210 nan 0.000 0.432 285 Q N 0.504 120.219 119.800 -0.142 0.000 2.083 285 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 285 Q C 2.230 178.269 176.000 0.065 0.000 0.969 285 Q CA 1.103 56.948 55.803 0.070 0.000 0.838 285 Q CB -0.396 28.410 28.738 0.112 0.000 0.900 285 Q HN 0.480 nan 8.270 nan 0.000 0.436 286 R N -0.022 120.480 120.500 0.004 0.000 2.117 286 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 286 R C 2.090 178.401 176.300 0.019 0.000 1.143 286 R CA 1.479 57.581 56.100 0.004 0.000 0.968 286 R CB -0.397 29.892 30.300 -0.019 0.000 0.863 286 R HN 0.256 nan 8.270 nan 0.000 0.444 287 F N 0.063 119.908 119.950 -0.174 0.000 2.234 287 F HA -0.062 4.465 4.527 -0.000 0.000 0.296 287 F C 1.415 177.174 175.800 -0.068 0.000 1.089 287 F CA 0.837 58.738 58.000 -0.165 0.000 1.343 287 F CB -0.154 38.673 39.000 -0.289 0.000 1.040 287 F HN -0.089 nan 8.300 nan 0.000 0.498 288 F N 1.529 121.568 119.950 0.149 0.000 2.216 288 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 288 F C 2.252 177.965 175.800 -0.146 0.000 1.085 288 F CA 1.032 59.043 58.000 0.019 0.000 1.326 288 F CB -1.229 37.859 39.000 0.147 0.000 1.027 288 F HN 0.047 nan 8.300 nan 0.000 0.497 289 D N 0.206 120.646 120.400 0.066 0.000 2.133 289 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 289 D C 1.840 178.041 176.300 -0.165 0.000 0.997 289 D CA 1.173 55.152 54.000 -0.035 0.000 0.840 289 D CB -0.321 40.463 40.800 -0.026 0.000 0.947 289 D HN 0.272 nan 8.370 nan 0.000 0.452 290 E N 0.043 120.073 120.200 -0.283 0.000 2.515 290 E HA -0.037 4.313 4.350 -0.000 0.000 0.201 290 E C 1.954 178.091 176.600 -0.772 0.000 1.071 290 E CA 0.203 56.325 56.400 -0.463 0.000 0.880 290 E CB 0.181 29.592 29.700 -0.481 0.000 0.828 290 E HN 0.525 nan 8.360 nan 0.000 0.540 291 I N -1.202 119.030 120.570 -0.563 0.000 3.883 291 I HA -0.002 4.168 4.170 -0.000 0.000 0.305 291 I C 1.732 177.714 176.117 -0.225 0.000 1.247 291 I CA 0.103 61.107 61.300 -0.493 0.000 1.350 291 I CB 0.090 37.923 38.000 -0.278 0.000 1.194 291 I HN -0.151 nan 8.210 nan 0.000 0.441 292 S N 1.254 116.865 115.700 -0.148 0.000 2.515 292 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 292 S C 1.507 176.053 174.600 -0.090 0.000 0.987 292 S CA 0.922 59.069 58.200 -0.087 0.000 0.936 292 S CB 0.018 63.189 63.200 -0.049 0.000 0.766 292 S HN 0.215 nan 8.310 nan 0.000 0.528 293 L N 1.196 122.341 121.223 -0.129 0.000 2.858 293 L HA 0.302 4.642 4.340 -0.000 0.000 0.251 293 L C 0.078 176.875 176.870 -0.122 0.000 1.149 293 L CA 0.239 55.015 54.840 -0.107 0.000 0.955 293 L CB -0.316 41.681 42.059 -0.103 0.000 1.289 293 L HN 0.168 nan 8.230 nan 0.000 0.542 294 D N -0.967 119.333 120.400 -0.167 0.000 2.720 294 D HA -0.284 4.355 4.640 -0.000 0.000 0.229 294 D C 1.366 177.591 176.300 -0.125 0.000 1.198 294 D CA 0.827 54.738 54.000 -0.148 0.000 0.639 294 D CB -0.322 40.443 40.800 -0.057 0.000 1.003 294 D HN 0.476 nan 8.370 nan 0.000 0.411 295 S N 0.599 116.189 115.700 -0.183 0.000 2.377 295 S HA 0.214 4.684 4.470 -0.000 0.000 0.223 295 S C 2.036 176.617 174.600 -0.032 0.000 1.030 295 S CA 1.118 59.260 58.200 -0.097 0.000 0.970 295 S CB 0.260 63.394 63.200 -0.109 0.000 0.830 295 S HN 1.531 nan 8.310 nan 0.000 0.473 296 G N 1.076 109.864 108.800 -0.019 0.000 2.154 296 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.186 296 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.186 296 G C -0.248 174.745 174.900 0.155 0.000 1.000 296 G CA -0.080 45.096 45.100 0.127 0.000 0.664 296 G HN 0.549 nan 8.290 nan 0.000 0.513 297 K N 0.563 121.021 120.400 0.098 0.000 2.356 297 K HA 0.598 4.918 4.320 -0.000 0.000 0.243 297 K C -0.281 176.447 176.600 0.213 0.000 1.072 297 K CA -0.447 55.892 56.287 0.087 0.000 1.014 297 K CB 0.610 33.109 32.500 -0.002 0.000 1.523 297 K HN 1.182 nan 8.250 nan 0.000 0.455 298 Y N -2.072 118.172 120.300 -0.094 0.000 2.948 298 Y HA 0.288 4.838 4.550 -0.000 0.000 0.407 298 Y C -1.860 174.041 175.900 0.002 0.000 1.115 298 Y CA -1.671 56.373 58.100 -0.094 0.000 1.357 298 Y CB 0.353 38.625 38.460 -0.313 0.000 1.560 298 Y HN 0.569 nan 8.280 nan 0.000 0.517 299 C N 1.586 120.795 119.300 -0.151 0.000 3.172 299 C HA 0.414 4.874 4.460 -0.000 0.000 0.392 299 C C -1.063 174.026 174.990 0.164 0.000 0.964 299 C CA -0.956 57.987 59.018 -0.125 0.000 1.337 299 C CB -1.066 26.558 27.740 -0.194 0.000 1.732 299 C HN 2.420 nan 8.230 nan 0.000 0.521 300 F N 2.135 122.141 119.950 0.093 0.000 2.205 300 F HA 0.402 4.929 4.527 -0.000 0.000 0.442 300 F C 0.361 176.132 175.800 -0.047 0.000 1.197 300 F CA 2.709 60.720 58.000 0.017 0.000 1.444 300 F CB -0.635 38.338 39.000 -0.044 0.000 2.233 300 F HN 3.327 nan 8.300 nan 0.000 0.749 301 G N 3.205 112.011 108.800 0.010 0.000 2.592 301 G HA2 0.348 4.308 3.960 -0.000 0.000 0.685 301 G HA3 0.348 4.308 3.960 -0.000 0.000 0.685 301 G C -0.040 174.780 174.900 -0.133 0.000 1.278 301 G CA -0.406 44.589 45.100 -0.175 0.000 0.822 301 G HN 1.772 nan 8.290 nan 0.000 0.652 302 V N 0.578 120.407 119.914 -0.141 0.000 2.273 302 V HA -0.024 4.096 4.120 -0.000 0.000 0.242 302 V C 2.854 178.769 176.094 -0.298 0.000 1.035 302 V CA 2.233 64.403 62.300 -0.217 0.000 1.013 302 V CB -1.399 30.289 31.823 -0.224 0.000 0.652 302 V HN 1.857 nan 8.190 nan 0.000 0.452 303 V N 0.789 120.559 119.914 -0.239 0.000 2.469 303 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 303 V C 2.235 178.231 176.094 -0.163 0.000 1.064 303 V CA 2.799 64.985 62.300 -0.191 0.000 1.066 303 V CB -0.642 31.122 31.823 -0.099 0.000 0.667 303 V HN 0.636 nan 8.190 nan 0.000 0.461 304 D N -0.531 119.760 120.400 -0.181 0.000 2.149 304 D HA -0.059 4.581 4.640 -0.000 0.000 0.206 304 D C 2.252 178.468 176.300 -0.140 0.000 0.967 304 D CA 1.830 55.728 54.000 -0.170 0.000 0.848 304 D CB -0.261 40.390 40.800 -0.247 0.000 0.998 304 D HN 0.502 nan 8.370 nan 0.000 0.474 305 T N 1.424 115.895 114.554 -0.139 0.000 2.746 305 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 305 T C 2.015 176.655 174.700 -0.099 0.000 1.039 305 T CA 0.799 62.843 62.100 -0.093 0.000 1.142 305 T CB 0.004 68.836 68.868 -0.059 0.000 0.866 305 T HN 0.040 nan 8.240 nan 0.000 0.444 306 M N 1.730 121.239 119.600 -0.151 0.000 2.086 306 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 306 M C 2.083 178.350 176.300 -0.055 0.000 1.067 306 M CA 1.312 56.532 55.300 -0.133 0.000 1.116 306 M CB -1.363 31.059 32.600 -0.297 0.000 1.348 306 M HN 0.160 nan 8.290 nan 0.000 0.407 307 N N 0.721 119.388 118.700 -0.055 0.000 2.120 307 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 307 N C 1.706 177.218 175.510 0.004 0.000 1.024 307 N CA 1.763 54.808 53.050 -0.008 0.000 0.852 307 N CB -0.369 38.106 38.487 -0.020 0.000 1.003 307 N HN 0.364 nan 8.380 nan 0.000 0.424 308 A N 0.515 123.319 122.820 -0.027 0.000 1.933 308 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 308 A C 2.222 179.807 177.584 0.001 0.000 1.175 308 A CA 0.947 52.970 52.037 -0.023 0.000 0.628 308 A CB -0.622 18.344 19.000 -0.056 0.000 0.814 308 A HN 0.256 nan 8.150 nan 0.000 0.444 309 L N -0.555 120.658 121.223 -0.015 0.000 2.023 309 L HA -0.134 4.205 4.340 -0.000 0.000 0.205 309 L C 2.509 179.437 176.870 0.097 0.000 1.073 309 L CA 2.681 57.507 54.840 -0.025 0.000 0.745 309 L CB -0.865 41.095 42.059 -0.164 0.000 0.900 309 L HN 0.482 nan 8.230 nan 0.000 0.435 310 Q N 0.549 120.403 119.800 0.091 0.000 1.998 310 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 310 Q C 0.981 177.127 176.000 0.244 0.000 1.002 310 Q CA 1.952 57.903 55.803 0.247 0.000 0.858 310 Q CB -0.546 28.286 28.738 0.157 0.000 0.932 310 Q HN 0.598 nan 8.270 nan 0.000 0.416 311 E N -0.806 119.482 120.200 0.148 0.000 2.392 311 E HA 0.331 4.681 4.350 -0.000 0.000 0.259 311 E C 0.997 177.682 176.600 0.142 0.000 1.108 311 E CA 0.667 57.144 56.400 0.128 0.000 0.916 311 E CB 0.034 29.791 29.700 0.094 0.000 0.989 311 E HN 0.428 nan 8.360 nan 0.000 0.432 312 G N 2.443 111.333 108.800 0.151 0.000 2.896 312 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.412 312 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.412 312 G C 0.171 175.159 174.900 0.147 0.000 0.986 312 G CA 1.475 46.685 45.100 0.183 0.000 0.812 312 G HN 1.265 nan 8.290 nan 0.000 0.907 313 A N -1.759 121.107 122.820 0.075 0.000 2.572 313 A HA 0.797 5.117 4.320 -0.000 0.000 0.295 313 A C -0.402 177.127 177.584 -0.092 0.000 1.072 313 A CA 0.320 52.371 52.037 0.024 0.000 0.691 313 A CB 1.818 20.851 19.000 0.054 0.000 1.291 313 A HN 2.253 nan 8.150 nan 0.000 0.404 314 V N -0.646 119.246 119.914 -0.036 0.000 2.769 314 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 314 V C 0.708 176.785 176.094 -0.028 0.000 1.061 314 V CA -0.043 62.222 62.300 -0.059 0.000 0.931 314 V CB 1.722 33.526 31.823 -0.032 0.000 1.010 314 V HN 1.120 nan 8.190 nan 0.000 0.433 315 E N 2.425 122.604 120.200 -0.034 0.000 2.042 315 E HA 0.074 4.423 4.350 -0.000 0.000 0.189 315 E C 0.118 176.711 176.600 -0.013 0.000 0.974 315 E CA 1.320 57.711 56.400 -0.016 0.000 0.806 315 E CB 0.391 30.081 29.700 -0.018 0.000 0.769 315 E HN 0.877 nan 8.360 nan 0.000 0.451 316 T N 1.133 115.675 114.554 -0.020 0.000 2.928 316 T HA 0.383 4.732 4.350 -0.000 0.000 0.296 316 T C -1.151 173.515 174.700 -0.057 0.000 1.000 316 T CA -0.649 61.422 62.100 -0.048 0.000 0.989 316 T CB 1.897 70.729 68.868 -0.060 0.000 1.005 316 T HN 0.033 nan 8.240 nan 0.000 0.442 317 L N 4.276 125.433 121.223 -0.110 0.000 2.264 317 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 317 L C -0.903 175.847 176.870 -0.201 0.000 1.044 317 L CA -0.559 54.206 54.840 -0.125 0.000 0.807 317 L CB 0.412 42.379 42.059 -0.155 0.000 1.192 317 L HN 0.583 nan 8.230 nan 0.000 0.425 318 L N 5.555 126.696 121.223 -0.137 0.000 2.262 318 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 318 L C -0.468 176.422 176.870 0.033 0.000 1.035 318 L CA -0.358 54.347 54.840 -0.224 0.000 0.820 318 L CB 1.216 42.929 42.059 -0.576 0.000 1.204 318 L HN 0.642 nan 8.230 nan 0.000 0.424 319 C N 4.414 123.685 119.300 -0.048 0.000 2.507 319 C HA 0.519 4.979 4.460 -0.000 0.000 0.319 319 C C -0.050 175.141 174.990 0.336 0.000 1.208 319 C CA -0.781 58.330 59.018 0.154 0.000 1.619 319 C CB 1.299 29.051 27.740 0.019 0.000 2.230 319 C HN 0.627 nan 8.230 nan 0.000 0.492 320 F N 5.484 125.571 119.950 0.229 0.000 2.444 320 F HA 0.484 5.011 4.527 -0.000 0.000 0.360 320 F C 1.065 176.931 175.800 0.109 0.000 1.106 320 F CA -0.184 57.928 58.000 0.188 0.000 1.170 320 F CB 0.706 39.794 39.000 0.147 0.000 1.113 320 F HN 0.896 nan 8.300 nan 0.000 0.521 321 A N 4.258 126.856 122.820 -0.369 0.000 1.882 321 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 321 A C 1.249 178.594 177.584 -0.399 0.000 1.253 321 A CA 2.422 54.212 52.037 -0.411 0.000 0.664 321 A CB -1.099 17.806 19.000 -0.159 0.000 0.838 321 A HN 0.784 nan 8.150 nan 0.000 0.460 322 D N -0.241 119.584 120.400 -0.957 0.000 3.060 322 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 322 D C -0.136 176.022 176.300 -0.238 0.000 1.274 322 D CA -0.165 53.545 54.000 -0.484 0.000 0.864 322 D CB -0.062 40.532 40.800 -0.343 0.000 1.073 322 D HN 0.372 nan 8.370 nan 0.000 0.473 323 L N 1.156 122.329 121.223 -0.083 0.000 2.513 323 L HA 0.005 4.345 4.340 -0.000 0.000 0.272 323 L C 0.338 177.295 176.870 0.145 0.000 1.187 323 L CA 0.281 55.240 54.840 0.199 0.000 0.895 323 L CB 0.675 42.847 42.059 0.188 0.000 1.147 323 L HN 0.060 nan 8.230 nan 0.000 0.483 324 D N 6.229 126.730 120.400 0.167 0.000 2.631 324 D HA 0.227 4.867 4.640 -0.000 0.000 0.227 324 D C -0.650 175.708 176.300 0.096 0.000 1.146 324 D CA -0.019 54.049 54.000 0.113 0.000 1.009 324 D CB 0.126 40.992 40.800 0.109 0.000 1.057 324 D HN 0.230 nan 8.370 nan 0.000 0.509 325 M N 3.189 122.843 119.600 0.091 0.000 2.271 325 M HA 0.332 4.812 4.480 -0.000 0.000 0.285 325 M C -0.724 175.612 176.300 0.059 0.000 1.059 325 M CA -0.690 54.665 55.300 0.090 0.000 0.940 325 M CB 1.944 34.611 32.600 0.110 0.000 1.636 325 M HN 0.172 nan 8.290 nan 0.000 0.460 326 I N 0.586 121.161 120.570 0.009 0.000 2.441 326 I HA 0.645 4.814 4.170 -0.000 0.000 0.295 326 I C -0.082 175.902 176.117 -0.222 0.000 0.994 326 I CA -0.882 60.325 61.300 -0.156 0.000 1.144 326 I CB 1.928 39.736 38.000 -0.321 0.000 1.314 326 I HN 0.740 nan 8.210 nan 0.000 0.445 327 R N 5.294 125.615 120.500 -0.297 0.000 2.287 327 R HA 0.383 4.723 4.340 -0.000 0.000 0.316 327 R C -1.398 174.643 176.300 -0.431 0.000 1.050 327 R CA -0.420 55.473 56.100 -0.346 0.000 0.983 327 R CB 0.466 30.603 30.300 -0.270 0.000 1.140 327 R HN 0.653 nan 8.270 nan 0.000 0.528 340 T N 1.170 115.521 114.554 -0.339 0.000 2.840 340 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 340 T C -0.830 173.741 174.700 -0.215 0.000 0.991 340 T CA -0.797 61.174 62.100 -0.214 0.000 0.964 340 T CB 1.074 69.906 68.868 -0.060 0.000 0.954 340 T HN 0.245 nan 8.240 nan 0.000 0.438 341 Y N 3.382 123.688 120.300 0.011 0.000 2.310 341 Y HA 0.701 5.251 4.550 -0.000 0.000 0.326 341 Y C 0.635 176.564 175.900 0.050 0.000 1.151 341 Y CA -1.137 56.972 58.100 0.014 0.000 1.195 341 Y CB 1.234 39.682 38.460 -0.020 0.000 1.210 341 Y HN 0.821 nan 8.280 nan 0.000 0.483 342 M N -0.386 119.339 119.600 0.209 0.000 2.721 342 M HA 0.669 5.148 4.480 -0.000 0.000 0.271 342 M C -0.504 175.874 176.300 0.129 0.000 1.259 342 M CA -0.838 54.558 55.300 0.160 0.000 0.835 342 M CB 2.089 34.790 32.600 0.167 0.000 1.689 342 M HN 0.562 nan 8.290 nan 0.000 0.470 343 T N -1.624 112.991 114.554 0.103 0.000 3.160 343 T HA 0.478 4.828 4.350 -0.000 0.000 0.251 343 T C 0.412 175.163 174.700 0.084 0.000 1.088 343 T CA -0.409 61.742 62.100 0.085 0.000 1.119 343 T CB 0.209 69.118 68.868 0.069 0.000 2.590 343 T HN 0.734 nan 8.240 nan 0.000 0.482 344 K N 2.042 122.483 120.400 0.069 0.000 2.969 344 K HA 0.196 4.516 4.320 -0.000 0.000 0.222 344 K C 0.281 176.913 176.600 0.054 0.000 1.172 344 K CA -0.073 56.251 56.287 0.063 0.000 1.192 344 K CB 0.042 32.573 32.500 0.052 0.000 1.111 344 K HN 0.676 nan 8.250 nan 0.000 0.457 345 E N 0.581 120.816 120.200 0.058 0.000 2.411 345 E HA -0.031 4.319 4.350 -0.000 0.000 0.228 345 E C 0.597 177.222 176.600 0.042 0.000 1.169 345 E CA -0.155 56.272 56.400 0.044 0.000 1.421 345 E CB 0.181 29.906 29.700 0.043 0.000 1.333 345 E HN 0.342 nan 8.360 nan 0.000 0.434 346 Q N 0.705 120.534 119.800 0.047 0.000 2.350 346 Q HA -0.031 4.309 4.340 -0.000 0.000 0.225 346 Q C 1.483 177.494 176.000 0.017 0.000 0.878 346 Q CA 0.038 55.863 55.803 0.038 0.000 0.935 346 Q CB -0.031 28.752 28.738 0.075 0.000 1.099 346 Q HN 0.197 nan 8.270 nan 0.000 0.527 347 E N 2.839 123.052 120.200 0.021 0.000 2.268 347 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 347 E C 1.374 177.977 176.600 0.005 0.000 0.995 347 E CA 1.616 58.024 56.400 0.013 0.000 0.836 347 E CB 0.047 29.756 29.700 0.017 0.000 0.763 347 E HN 0.805 nan 8.360 nan 0.000 0.491 348 E N 0.687 120.890 120.200 0.005 0.000 2.099 348 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 348 E C 0.825 177.421 176.600 -0.006 0.000 0.962 348 E CA -0.182 56.219 56.400 0.001 0.000 0.826 348 E CB -0.104 29.599 29.700 0.005 0.000 0.788 348 E HN -0.080 nan 8.360 nan 0.000 0.461 349 K N 1.311 121.706 120.400 -0.009 0.000 2.258 349 K HA 0.042 4.362 4.320 -0.000 0.000 0.264 349 K C -1.003 175.577 176.600 -0.033 0.000 1.007 349 K CA 0.042 56.318 56.287 -0.020 0.000 0.941 349 K CB 0.921 33.408 32.500 -0.020 0.000 0.966 349 K HN -0.057 nan 8.250 nan 0.000 0.480 350 D N 1.658 122.035 120.400 -0.038 0.000 2.590 350 D HA 0.112 4.752 4.640 -0.000 0.000 0.280 350 D C -0.356 175.904 176.300 -0.066 0.000 1.197 350 D CA -0.008 53.962 54.000 -0.049 0.000 0.967 350 D CB 0.713 41.491 40.800 -0.037 0.000 0.987 350 D HN 0.392 nan 8.370 nan 0.000 0.508 370 S N 1.741 117.435 115.700 -0.011 0.000 2.252 370 S HA 0.707 5.176 4.470 -0.000 0.000 0.187 370 S C -0.546 173.958 174.600 -0.160 0.000 1.587 370 S CA -0.544 57.594 58.200 -0.103 0.000 1.215 370 S CB 0.745 63.985 63.200 0.068 0.000 1.085 370 S HN 0.510 nan 8.310 nan 0.000 0.466 371 M N 2.263 121.764 119.600 -0.165 0.000 2.823 371 M HA 0.608 5.088 4.480 -0.000 0.000 0.282 371 M C -1.255 174.998 176.300 -0.078 0.000 1.177 371 M CA -1.140 54.127 55.300 -0.055 0.000 0.871 371 M CB 1.360 34.002 32.600 0.070 0.000 1.595 371 M HN 0.593 nan 8.290 nan 0.000 0.524 372 L N 1.777 123.018 121.223 0.030 0.000 2.275 372 L HA 0.214 4.553 4.340 -0.000 0.000 0.288 372 L C 0.963 177.928 176.870 0.159 0.000 1.046 372 L CA -0.224 54.652 54.840 0.060 0.000 0.805 372 L CB 1.267 43.374 42.059 0.080 0.000 1.193 372 L HN 0.788 nan 8.230 nan 0.000 0.426 373 L N 2.098 123.415 121.223 0.157 0.000 1.997 373 L HA -0.309 4.031 4.340 -0.000 0.000 0.216 373 L C 2.599 179.650 176.870 0.302 0.000 1.074 373 L CA 2.159 57.152 54.840 0.255 0.000 0.763 373 L CB -0.050 42.140 42.059 0.218 0.000 0.890 373 L HN 0.980 nan 8.230 nan 0.000 0.434 374 S N -0.670 115.173 115.700 0.239 0.000 2.381 374 S HA -0.370 4.100 4.470 -0.000 0.000 0.230 374 S C 1.866 176.671 174.600 0.342 0.000 1.052 374 S CA 2.326 60.679 58.200 0.256 0.000 1.068 374 S CB -0.428 62.888 63.200 0.193 0.000 0.918 374 S HN 0.635 nan 8.310 nan 0.000 0.448 375 E N -1.206 119.195 120.200 0.335 0.000 2.112 375 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 375 E C 1.756 178.575 176.600 0.364 0.000 0.979 375 E CA 0.906 57.515 56.400 0.349 0.000 0.814 375 E CB -0.397 29.452 29.700 0.247 0.000 0.762 375 E HN 0.806 nan 8.360 nan 0.000 0.460 376 W N 1.043 122.461 121.300 0.197 0.000 2.363 376 W HA -0.125 4.535 4.660 -0.000 0.000 0.296 376 W C 1.545 178.233 176.519 0.282 0.000 1.212 376 W CA 1.286 58.759 57.345 0.213 0.000 1.260 376 W CB -0.156 29.358 29.460 0.089 0.000 1.131 376 W HN 0.053 nan 8.180 nan 0.000 0.530 377 L N 0.480 121.851 121.223 0.247 0.000 2.093 377 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 377 L C 2.605 179.513 176.870 0.062 0.000 1.085 377 L CA 1.268 56.126 54.840 0.029 0.000 0.755 377 L CB -1.311 40.789 42.059 0.068 0.000 0.904 377 L HN 0.064 nan 8.230 nan 0.000 0.435 378 A N -1.066 121.866 122.820 0.187 0.000 2.172 378 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 378 A C 2.039 179.779 177.584 0.259 0.000 1.154 378 A CA 1.261 53.439 52.037 0.236 0.000 0.701 378 A CB -0.171 19.093 19.000 0.440 0.000 0.789 378 A HN 0.341 nan 8.150 nan 0.000 0.465 379 E N -2.087 118.195 120.200 0.135 0.000 2.514 379 E HA 0.092 4.442 4.350 -0.000 0.000 0.215 379 E C 0.358 176.738 176.600 -0.367 0.000 0.946 379 E CA 0.381 56.752 56.400 -0.047 0.000 1.038 379 E CB 0.267 29.943 29.700 -0.040 0.000 1.069 379 E HN 0.819 nan 8.360 nan 0.000 0.503 380 H N -1.788 117.105 119.070 -0.294 0.000 3.440 380 H HA 0.044 4.600 4.556 -0.000 0.000 0.259 380 H C 1.483 176.698 175.328 -0.188 0.000 1.120 380 H CA 0.126 55.958 56.048 -0.360 0.000 1.191 380 H CB -0.053 29.230 29.762 -0.799 0.000 1.537 380 H HN 0.131 nan 8.280 nan 0.000 0.547 381 Y N 1.498 121.714 120.300 -0.141 0.000 2.181 381 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 381 Y C 1.707 177.637 175.900 0.050 0.000 1.179 381 Y CA 1.038 59.090 58.100 -0.080 0.000 1.179 381 Y CB -0.243 38.123 38.460 -0.156 0.000 0.973 381 Y HN -0.157 nan 8.280 nan 0.000 0.519 382 K N 0.766 120.609 120.400 -0.928 0.000 2.103 382 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 382 K C 0.759 177.208 176.600 -0.252 0.000 1.048 382 K CA 1.515 57.382 56.287 -0.701 0.000 0.930 382 K CB -0.646 31.457 32.500 -0.661 0.000 0.716 382 K HN 0.609 nan 8.250 nan 0.000 0.444 383 D N -0.455 119.865 120.400 -0.134 0.000 2.395 383 D HA -0.041 4.599 4.640 -0.000 0.000 0.250 383 D C 0.169 176.262 176.300 -0.345 0.000 1.203 383 D CA 0.365 54.250 54.000 -0.191 0.000 0.872 383 D CB -0.081 40.595 40.800 -0.207 0.000 0.941 383 D HN 0.294 nan 8.370 nan 0.000 0.504 384 Y N -1.388 118.872 120.300 -0.067 0.000 2.795 384 Y HA 0.233 4.783 4.550 -0.000 0.000 0.274 384 Y C 1.758 177.652 175.900 -0.009 0.000 1.035 384 Y CA -0.060 58.033 58.100 -0.012 0.000 1.252 384 Y CB 1.394 39.863 38.460 0.015 0.000 1.399 384 Y HN 0.113 nan 8.280 nan 0.000 0.579 385 G N 1.164 110.015 108.800 0.086 0.000 3.211 385 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 385 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 385 G C 0.687 175.627 174.900 0.066 0.000 1.418 385 G CA -0.268 44.867 45.100 0.058 0.000 0.958 385 G HN 0.646 nan 8.290 nan 0.000 0.567 386 A N 0.282 123.162 122.820 0.100 0.000 2.536 386 A HA 0.469 4.789 4.320 -0.000 0.000 0.234 386 A C 0.873 178.605 177.584 0.247 0.000 1.076 386 A CA 1.783 53.891 52.037 0.118 0.000 0.769 386 A CB -0.350 18.704 19.000 0.090 0.000 1.020 386 A HN 2.030 nan 8.150 nan 0.000 0.508 387 N N -2.089 116.812 118.700 0.334 0.000 2.696 387 N HA -0.066 4.674 4.740 -0.000 0.000 0.271 387 N C -1.237 174.226 175.510 -0.079 0.000 1.214 387 N CA 0.870 53.975 53.050 0.091 0.000 0.648 387 N CB -1.067 37.440 38.487 0.032 0.000 0.936 387 N HN 1.003 nan 8.380 nan 0.000 0.554 388 L N 0.912 121.931 121.223 -0.339 0.000 2.408 388 L HA 0.761 5.101 4.340 -0.000 0.000 0.268 388 L C -1.036 175.452 176.870 -0.635 0.000 0.986 388 L CA -0.302 54.171 54.840 -0.611 0.000 0.820 388 L CB 1.837 43.249 42.059 -1.079 0.000 1.303 388 L HN 0.141 nan 8.230 nan 0.000 0.411 389 E N 4.310 124.147 120.200 -0.605 0.000 2.241 389 E HA 0.331 4.681 4.350 -0.000 0.000 0.263 389 E C -1.615 174.651 176.600 -0.556 0.000 0.882 389 E CA -0.287 55.814 56.400 -0.498 0.000 0.769 389 E CB 1.799 31.305 29.700 -0.322 0.000 1.185 389 E HN 0.393 nan 8.360 nan 0.000 0.415 390 F N 1.940 121.686 119.950 -0.341 0.000 2.411 390 F HA 0.218 4.745 4.527 -0.000 0.000 0.350 390 F C 0.637 176.313 175.800 -0.206 0.000 1.114 390 F CA -0.814 56.974 58.000 -0.355 0.000 1.135 390 F CB 1.020 39.683 39.000 -0.562 0.000 1.120 390 F HN 0.085 nan 8.300 nan 0.000 0.495 391 V N 0.320 120.276 119.914 0.071 0.000 2.715 391 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 391 V C -0.242 175.991 176.094 0.232 0.000 1.054 391 V CA -0.779 61.561 62.300 0.067 0.000 0.928 391 V CB 1.504 33.286 31.823 -0.068 0.000 1.007 391 V HN 0.663 nan 8.190 nan 0.000 0.437 392 S N 1.305 117.134 115.700 0.215 0.000 2.608 392 S HA 0.413 4.882 4.470 -0.000 0.000 0.291 392 S C 0.275 175.106 174.600 0.386 0.000 1.146 392 S CA -0.150 58.242 58.200 0.320 0.000 1.043 392 S CB 1.347 64.678 63.200 0.218 0.000 1.037 392 S HN 1.087 nan 8.310 nan 0.000 0.520 393 D N 2.927 123.633 120.400 0.511 0.000 2.663 393 D HA 0.109 4.749 4.640 -0.000 0.000 0.243 393 D C 1.117 177.536 176.300 0.199 0.000 1.218 393 D CA -0.220 53.943 54.000 0.272 0.000 0.846 393 D CB -0.010 40.869 40.800 0.131 0.000 1.014 393 D HN 0.246 nan 8.370 nan 0.000 0.476 394 R N 0.690 121.324 120.500 0.222 0.000 2.055 394 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 394 R C 1.187 177.547 176.300 0.100 0.000 1.135 394 R CA 0.635 56.833 56.100 0.164 0.000 0.959 394 R CB -0.979 29.472 30.300 0.251 0.000 0.854 394 R HN 0.398 nan 8.270 nan 0.000 0.431 395 S N 0.552 116.334 115.700 0.136 0.000 2.600 395 S HA 0.021 4.491 4.470 -0.000 0.000 0.265 395 S C 1.166 175.819 174.600 0.089 0.000 1.325 395 S CA -0.529 57.729 58.200 0.096 0.000 1.002 395 S CB 1.543 64.819 63.200 0.126 0.000 0.921 395 S HN 0.249 nan 8.310 nan 0.000 0.554 396 Q N 0.341 120.187 119.800 0.077 0.000 2.084 396 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 396 Q C 1.630 177.713 176.000 0.138 0.000 0.978 396 Q CA 1.861 57.713 55.803 0.082 0.000 0.844 396 Q CB -0.248 28.529 28.738 0.066 0.000 0.898 396 Q HN 0.863 nan 8.270 nan 0.000 0.426 397 E N -0.223 120.085 120.200 0.180 0.000 2.049 397 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 397 E C 1.780 178.520 176.600 0.234 0.000 1.007 397 E CA 1.453 58.021 56.400 0.280 0.000 0.809 397 E CB -0.688 29.121 29.700 0.182 0.000 0.749 397 E HN 0.573 nan 8.360 nan 0.000 0.450 398 G N 0.620 109.512 108.800 0.153 0.000 2.514 398 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.217 398 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.217 398 G C 1.588 176.567 174.900 0.132 0.000 1.198 398 G CA 1.425 46.622 45.100 0.162 0.000 0.780 398 G HN 0.178 nan 8.290 nan 0.000 0.565 399 M N 0.650 120.298 119.600 0.080 0.000 2.106 399 M HA -0.093 4.387 4.480 -0.000 0.000 0.259 399 M C 2.618 178.913 176.300 -0.007 0.000 1.068 399 M CA 1.640 56.941 55.300 0.001 0.000 1.100 399 M CB -0.566 32.039 32.600 0.007 0.000 1.351 399 M HN 0.385 nan 8.290 nan 0.000 0.404 400 Q N -1.349 118.504 119.800 0.087 0.000 1.975 400 Q HA -0.231 4.109 4.340 -0.000 0.000 0.205 400 Q C 2.082 178.146 176.000 0.108 0.000 0.990 400 Q CA 2.194 58.053 55.803 0.093 0.000 0.845 400 Q CB -0.743 28.172 28.738 0.295 0.000 0.913 400 Q HN 0.599 nan 8.270 nan 0.000 0.420 401 F N 0.870 120.918 119.950 0.163 0.000 2.236 401 F HA -0.222 4.305 4.527 -0.000 0.000 0.302 401 F C 1.815 177.598 175.800 -0.027 0.000 1.073 401 F CA 0.997 59.078 58.000 0.135 0.000 1.336 401 F CB 0.049 39.000 39.000 -0.082 0.000 1.040 401 F HN -0.163 nan 8.300 nan 0.000 0.507 402 V N -0.308 119.480 119.914 -0.210 0.000 2.374 402 V HA -0.147 3.973 4.120 -0.000 0.000 0.241 402 V C 2.252 178.134 176.094 -0.352 0.000 1.034 402 V CA 1.845 63.878 62.300 -0.444 0.000 1.037 402 V CB -0.486 30.928 31.823 -0.681 0.000 0.682 402 V HN 0.132 nan 8.190 nan 0.000 0.463 403 K N -0.099 120.139 120.400 -0.271 0.000 2.365 403 K HA 0.042 4.362 4.320 -0.000 0.000 0.197 403 K C 1.824 178.263 176.600 -0.267 0.000 1.042 403 K CA 0.890 57.043 56.287 -0.224 0.000 0.987 403 K CB 0.056 32.456 32.500 -0.167 0.000 0.779 403 K HN 0.495 nan 8.250 nan 0.000 0.484 404 G N -0.631 107.930 108.800 -0.398 0.000 2.673 404 G HA2 0.024 3.984 3.960 -0.000 0.000 0.208 404 G HA3 0.024 3.984 3.960 -0.000 0.000 0.208 404 G C 0.383 174.762 174.900 -0.868 0.000 1.128 404 G CA -0.085 44.605 45.100 -0.684 0.000 0.805 404 G HN 0.159 nan 8.290 nan 0.000 0.526 405 F N 0.794 120.586 119.950 -0.263 0.000 2.818 405 F HA 0.452 4.979 4.527 -0.000 0.000 0.369 405 F C 1.549 177.197 175.800 -0.254 0.000 1.327 405 F CA -1.038 56.778 58.000 -0.308 0.000 1.211 405 F CB 0.779 39.559 39.000 -0.367 0.000 1.036 405 F HN 0.173 nan 8.300 nan 0.000 0.510 406 G N 0.349 109.101 108.800 -0.080 0.000 2.216 406 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.269 406 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.269 406 G C 1.578 176.362 174.900 -0.192 0.000 0.981 406 G CA 0.684 45.735 45.100 -0.081 0.000 0.658 406 G HN 1.453 nan 8.290 nan 0.000 0.539 407 G N -1.070 107.452 108.800 -0.463 0.000 2.179 407 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 407 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 407 G C 0.368 175.076 174.900 -0.320 0.000 0.977 407 G CA 0.821 45.616 45.100 -0.507 0.000 0.641 407 G HN 1.822 nan 8.290 nan 0.000 0.533 408 I N 0.328 120.737 120.570 -0.267 0.000 2.499 408 I HA 0.709 4.879 4.170 -0.000 0.000 0.288 408 I C 0.315 176.465 176.117 0.055 0.000 1.048 408 I CA 0.093 61.393 61.300 -0.000 0.000 1.062 408 I CB 1.500 39.519 38.000 0.032 0.000 1.238 408 I HN 0.453 nan 8.210 nan 0.000 0.426 409 G N 4.778 113.715 108.800 0.229 0.000 2.619 409 G HA2 0.864 4.824 3.960 -0.000 0.000 0.305 409 G HA3 0.864 4.824 3.960 -0.000 0.000 0.305 409 G C -2.130 172.901 174.900 0.219 0.000 1.330 409 G CA -0.166 45.095 45.100 0.268 0.000 0.789 409 G HN 0.969 nan 8.290 nan 0.000 0.487 410 A N -1.362 121.651 122.820 0.322 0.000 2.594 410 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 410 A C -0.878 176.872 177.584 0.277 0.000 1.061 410 A CA 0.081 52.242 52.037 0.206 0.000 0.689 410 A CB 1.295 20.340 19.000 0.075 0.000 1.280 410 A HN 2.225 nan 8.150 nan 0.000 0.406 411 V N 0.663 120.682 119.914 0.174 0.000 2.318 411 V HA 0.668 4.788 4.120 -0.000 0.000 0.271 411 V C 0.424 176.530 176.094 0.020 0.000 1.030 411 V CA -0.406 61.951 62.300 0.096 0.000 0.844 411 V CB -0.179 31.679 31.823 0.058 0.000 1.015 411 V HN 0.891 nan 8.190 nan 0.000 0.460 412 M N 4.540 124.137 119.600 -0.005 0.000 1.747 412 M HA 0.563 5.043 4.480 -0.000 0.000 0.133 412 M C 0.581 176.819 176.300 -0.104 0.000 1.070 412 M CA 0.033 55.275 55.300 -0.096 0.000 0.856 412 M CB 0.371 32.877 32.600 -0.157 0.000 0.861 412 M HN 0.840 nan 8.290 nan 0.000 0.451 413 R N -0.959 119.418 120.500 -0.206 0.000 2.388 413 R HA 0.266 4.606 4.340 -0.000 0.000 0.157 413 R C -2.062 174.041 176.300 -0.328 0.000 1.187 413 R CA -0.481 55.566 56.100 -0.089 0.000 0.794 413 R CB -1.380 28.910 30.300 -0.018 0.000 1.319 413 R HN 0.692 nan 8.270 nan 0.000 0.545 414 Y N -1.798 118.519 120.300 0.029 0.000 2.638 414 Y HA 0.299 4.849 4.550 -0.000 0.000 0.334 414 Y C -0.820 175.098 175.900 0.031 0.000 1.182 414 Y CA -1.840 56.275 58.100 0.025 0.000 1.102 414 Y CB 0.722 39.194 38.460 0.019 0.000 1.343 414 Y HN 0.153 nan 8.280 nan 0.000 0.463 415 Q N 2.556 122.479 119.800 0.205 0.000 2.873 415 Q HA -0.034 4.306 4.340 -0.000 0.000 0.385 415 Q C -1.176 174.962 176.000 0.229 0.000 1.117 415 Q CA 0.583 56.483 55.803 0.162 0.000 1.167 415 Q CB 0.166 28.980 28.738 0.127 0.000 1.105 415 Q HN 0.601 nan 8.270 nan 0.000 0.444 416 L N 2.083 123.382 121.223 0.127 0.000 2.293 416 L HA 0.342 4.682 4.340 -0.000 0.000 0.264 416 L C 0.397 177.308 176.870 0.069 0.000 1.029 416 L CA -0.251 54.664 54.840 0.125 0.000 0.897 416 L CB 1.082 43.191 42.059 0.084 0.000 1.497 416 L HN 0.558 nan 8.230 nan 0.000 0.495 417 D N -0.427 120.003 120.400 0.051 0.000 2.503 417 D HA 0.280 4.920 4.640 -0.000 0.000 0.218 417 D C -0.723 175.580 176.300 0.005 0.000 1.183 417 D CA -0.151 53.866 54.000 0.028 0.000 0.827 417 D CB 0.317 41.136 40.800 0.032 0.000 1.034 417 D HN 0.082 nan 8.370 nan 0.000 0.510 418 L N 1.291 122.511 121.223 -0.005 0.000 3.419 418 L HA -0.204 4.136 4.340 -0.000 0.000 0.579 418 L C -0.287 176.573 176.870 -0.018 0.000 1.012 418 L CA 0.735 55.557 54.840 -0.029 0.000 1.160 418 L CB -2.682 39.337 42.059 -0.067 0.000 1.111 418 L HN -0.052 nan 8.230 nan 0.000 0.659 419 S N 3.999 119.697 115.700 -0.004 0.000 2.607 419 S HA 0.777 5.246 4.470 -0.000 0.000 0.303 419 S C 0.422 175.023 174.600 0.002 0.000 1.086 419 S CA -0.778 57.422 58.200 0.001 0.000 0.995 419 S CB 2.490 65.698 63.200 0.012 0.000 1.084 419 S HN 0.672 nan 8.310 nan 0.000 0.507 420 M N 3.129 122.731 119.600 0.003 0.000 3.994 420 M HA -0.139 4.341 4.480 -0.000 0.000 0.157 420 M C -1.816 174.483 176.300 -0.002 0.000 1.524 420 M CA 0.383 55.686 55.300 0.005 0.000 1.081 420 M CB -0.991 31.617 32.600 0.014 0.000 1.342 420 M HN 0.713 nan 8.290 nan 0.000 0.250 421 L N 2.484 123.703 121.223 -0.007 0.000 3.481 421 L HA 0.764 5.103 4.340 -0.000 0.000 0.267 421 L C -1.870 174.995 176.870 -0.008 0.000 0.972 421 L CA -0.559 54.278 54.840 -0.006 0.000 1.150 421 L CB 1.255 43.315 42.059 0.001 0.000 1.902 421 L HN 0.660 nan 8.230 nan 0.000 0.561 422 D N 2.601 122.994 120.400 -0.011 0.000 2.951 422 D HA 0.379 5.019 4.640 -0.000 0.000 0.262 422 D C -2.956 173.338 176.300 -0.011 0.000 1.110 422 D CA 0.037 54.031 54.000 -0.010 0.000 0.724 422 D CB 1.917 42.711 40.800 -0.011 0.000 1.516 422 D HN 0.450 nan 8.370 nan 0.000 0.447 423 P HA -0.105 nan 4.420 nan 0.000 0.259 423 P C -0.336 176.960 177.300 -0.005 0.000 1.111 423 P CA 0.784 63.882 63.100 -0.004 0.000 0.758 423 P CB 0.256 31.955 31.700 -0.002 0.000 0.693 424 E N 1.425 121.623 120.200 -0.003 0.000 2.812 424 E HA -0.060 4.290 4.350 -0.000 0.000 0.276 424 E C 1.190 177.790 176.600 -0.001 0.000 0.946 424 E CA 0.997 57.397 56.400 -0.000 0.000 0.971 424 E CB 0.136 29.837 29.700 0.001 0.000 0.960 424 E HN 0.472 nan 8.360 nan 0.000 0.479 425 S N 1.904 117.604 115.700 0.001 0.000 2.965 425 S HA 0.160 4.630 4.470 -0.000 0.000 0.165 425 S C 0.411 175.012 174.600 0.002 0.000 0.735 425 S CA -0.098 58.102 58.200 0.001 0.000 0.985 425 S CB 0.003 63.204 63.200 0.001 0.000 0.675 425 S HN 0.462 nan 8.310 nan 0.000 0.592 426 D N 0.196 120.597 120.400 0.002 0.000 2.470 426 D HA 0.379 5.019 4.640 -0.000 0.000 0.238 426 D C -0.232 176.069 176.300 0.001 0.000 1.054 426 D CA 0.362 54.363 54.000 0.002 0.000 0.896 426 D CB -0.127 40.674 40.800 0.002 0.000 1.118 426 D HN 0.427 nan 8.370 nan 0.000 0.497 427 E N 0.000 120.201 120.200 0.002 0.000 2.725 427 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 427 E CA 0.000 56.401 56.400 0.001 0.000 0.976 427 E CB 0.000 29.701 29.700 0.001 0.000 0.812 427 E HN 0.000 nan 8.360 nan 0.000 0.440